REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1pp9_1_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 MFW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.709 174.700 0.015 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 2.689 125.520 122.820 0.019 0.000 2.309 2 A HA 1.022 5.342 4.320 -0.000 0.000 0.317 2 A C 0.717 178.322 177.584 0.035 0.000 1.134 2 A CA -0.371 51.677 52.037 0.019 0.000 0.866 2 A CB 1.174 20.180 19.000 0.010 0.000 1.329 2 A HN 1.711 nan 8.150 nan 0.000 0.477 3 T N -2.419 112.157 114.554 0.037 0.000 2.810 3 T HA 0.273 4.623 4.350 -0.000 0.000 0.277 3 T C 0.987 175.745 174.700 0.097 0.000 0.973 3 T CA 0.491 62.632 62.100 0.068 0.000 0.949 3 T CB 0.139 69.042 68.868 0.059 0.000 1.075 3 T HN 0.794 nan 8.240 nan 0.000 0.537 4 Y N 1.222 121.529 120.300 0.012 0.000 2.128 4 Y HA -0.008 4.542 4.550 -0.000 0.000 0.284 4 Y C 2.661 178.571 175.900 0.018 0.000 1.154 4 Y CA 1.957 60.067 58.100 0.016 0.000 1.149 4 Y CB -1.201 37.270 38.460 0.018 0.000 0.976 4 Y HN 0.773 nan 8.280 nan 0.000 0.505 5 A N 0.636 123.316 122.820 -0.232 0.000 1.877 5 A HA -0.265 4.055 4.320 -0.000 0.000 0.216 5 A C 2.122 179.587 177.584 -0.198 0.000 1.186 5 A CA 2.047 53.899 52.037 -0.309 0.000 0.620 5 A CB -0.885 18.045 19.000 -0.117 0.000 0.822 5 A HN 0.709 nan 8.150 nan 0.000 0.443 6 Q N -0.488 119.255 119.800 -0.095 0.000 2.096 6 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 6 Q C 2.365 178.324 176.000 -0.068 0.000 0.982 6 Q CA 1.538 57.304 55.803 -0.062 0.000 0.850 6 Q CB -0.491 28.233 28.738 -0.024 0.000 0.901 6 Q HN 0.675 nan 8.270 nan 0.000 0.422 7 A N 1.204 123.985 122.820 -0.065 0.000 1.972 7 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 7 A C 2.116 179.657 177.584 -0.071 0.000 1.169 7 A CA 1.002 53.013 52.037 -0.043 0.000 0.635 7 A CB -0.647 18.357 19.000 0.006 0.000 0.810 7 A HN 0.290 nan 8.150 nan 0.000 0.446 8 L N -0.727 120.405 121.223 -0.153 0.000 2.131 8 L HA -0.210 4.129 4.340 -0.000 0.000 0.210 8 L C 2.451 179.273 176.870 -0.079 0.000 1.092 8 L CA 1.045 55.805 54.840 -0.134 0.000 0.759 8 L CB -0.508 41.414 42.059 -0.230 0.000 0.903 8 L HN 0.405 nan 8.230 nan 0.000 0.435 9 Q N -0.403 119.349 119.800 -0.080 0.000 2.435 9 Q HA -0.060 4.280 4.340 -0.000 0.000 0.207 9 Q C 2.362 178.339 176.000 -0.039 0.000 0.956 9 Q CA 1.216 56.985 55.803 -0.056 0.000 0.917 9 Q CB -0.033 28.672 28.738 -0.054 0.000 0.997 9 Q HN 0.609 nan 8.270 nan 0.000 0.497 10 S N -0.688 114.991 115.700 -0.035 0.000 2.453 10 S HA -0.009 4.461 4.470 -0.000 0.000 0.231 10 S C 1.066 175.656 174.600 -0.016 0.000 1.005 10 S CA -0.139 58.048 58.200 -0.021 0.000 0.949 10 S CB -0.228 62.964 63.200 -0.014 0.000 0.774 10 S HN 0.031 nan 8.310 nan 0.000 0.510 11 V N 4.150 124.053 119.914 -0.017 0.000 2.529 11 V HA 0.218 4.338 4.120 -0.000 0.000 0.292 11 V C -2.146 173.938 176.094 -0.017 0.000 1.028 11 V CA -1.316 60.977 62.300 -0.012 0.000 1.074 11 V CB -0.134 31.686 31.823 -0.004 0.000 0.958 11 V HN 0.325 nan 8.190 nan 0.000 0.481 12 P HA 0.128 nan 4.420 nan 0.000 0.271 12 P C 0.063 177.345 177.300 -0.030 0.000 1.233 12 P CA -0.151 62.936 63.100 -0.021 0.000 0.764 12 P CB 0.397 32.087 31.700 -0.016 0.000 0.825 13 E N 2.780 122.956 120.200 -0.039 0.000 2.442 13 E HA 0.003 4.353 4.350 -0.000 0.000 0.262 13 E C -0.589 175.973 176.600 -0.065 0.000 1.004 13 E CA 0.116 56.485 56.400 -0.051 0.000 0.928 13 E CB 0.363 30.029 29.700 -0.057 0.000 0.937 13 E HN 0.305 nan 8.360 nan 0.000 0.446 14 T N 5.088 119.600 114.554 -0.070 0.000 2.814 14 T HA 0.066 4.416 4.350 -0.000 0.000 0.297 14 T C -0.394 174.219 174.700 -0.144 0.000 0.956 14 T CA -0.522 61.525 62.100 -0.089 0.000 1.123 14 T CB 0.853 69.678 68.868 -0.072 0.000 0.902 14 T HN 0.360 nan 8.240 nan 0.000 0.528 15 Q N 2.653 122.316 119.800 -0.229 0.000 2.256 15 Q HA 0.486 4.826 4.340 -0.000 0.000 0.254 15 Q C -0.592 175.113 176.000 -0.492 0.000 0.916 15 Q CA -0.383 55.144 55.803 -0.459 0.000 0.932 15 Q CB 1.679 29.950 28.738 -0.779 0.000 1.207 15 Q HN 0.405 nan 8.270 nan 0.000 0.426 16 V N 1.409 121.134 119.914 -0.316 0.000 2.588 16 V HA 0.646 4.766 4.120 -0.000 0.000 0.304 16 V C -0.202 175.911 176.094 0.031 0.000 1.042 16 V CA -0.559 61.689 62.300 -0.087 0.000 0.877 16 V CB 2.089 33.880 31.823 -0.053 0.000 0.996 16 V HN 0.735 nan 8.190 nan 0.000 0.425 17 S N 2.694 118.496 115.700 0.170 0.000 2.661 17 S HA 0.702 5.172 4.470 -0.000 0.000 0.285 17 S C -1.149 173.495 174.600 0.073 0.000 1.138 17 S CA -0.734 57.558 58.200 0.153 0.000 0.855 17 S CB 2.355 65.696 63.200 0.235 0.000 1.136 17 S HN 0.774 nan 8.310 nan 0.000 0.484 18 Q N 1.307 121.134 119.800 0.045 0.000 2.305 18 Q HA 0.549 4.889 4.340 -0.000 0.000 0.271 18 Q C -1.536 174.476 176.000 0.019 0.000 1.046 18 Q CA -0.531 55.286 55.803 0.023 0.000 0.798 18 Q CB 1.174 29.924 28.738 0.018 0.000 1.286 18 Q HN 0.617 nan 8.270 nan 0.000 0.435 19 L N 2.334 123.566 121.223 0.015 0.000 2.466 19 L HA 0.143 4.482 4.340 -0.000 0.000 0.257 19 L C 0.911 177.795 176.870 0.023 0.000 1.189 19 L CA -0.553 54.300 54.840 0.021 0.000 0.813 19 L CB 0.437 42.516 42.059 0.033 0.000 1.118 19 L HN 0.780 nan 8.230 nan 0.000 0.471 20 D N 0.715 121.129 120.400 0.024 0.000 2.149 20 D HA -0.164 4.476 4.640 -0.000 0.000 0.198 20 D C 1.498 177.812 176.300 0.024 0.000 0.990 20 D CA 1.522 55.534 54.000 0.021 0.000 0.839 20 D CB -0.209 40.602 40.800 0.019 0.000 0.948 20 D HN 0.610 nan 8.370 nan 0.000 0.460 21 N N 0.088 118.807 118.700 0.031 0.000 2.609 21 N HA -0.035 4.705 4.740 -0.000 0.000 0.190 21 N C 1.377 176.905 175.510 0.030 0.000 1.157 21 N CA 1.226 54.296 53.050 0.034 0.000 0.918 21 N CB -0.237 38.279 38.487 0.049 0.000 0.978 21 N HN 0.225 nan 8.380 nan 0.000 0.448 22 G N -0.923 107.892 108.800 0.024 0.000 2.176 22 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.232 22 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.232 22 G C -0.261 174.646 174.900 0.012 0.000 0.986 22 G CA 0.111 45.222 45.100 0.018 0.000 0.643 22 G HN 0.537 nan 8.290 nan 0.000 0.522 23 L N 1.487 122.716 121.223 0.010 0.000 2.453 23 L HA 0.673 5.013 4.340 -0.000 0.000 0.272 23 L C 0.773 177.629 176.870 -0.024 0.000 1.182 23 L CA -0.204 54.627 54.840 -0.016 0.000 0.858 23 L CB 0.386 42.425 42.059 -0.033 0.000 1.120 23 L HN 0.256 nan 8.230 nan 0.000 0.474 24 R N 3.408 123.890 120.500 -0.031 0.000 2.404 24 R HA 0.646 4.986 4.340 -0.000 0.000 0.291 24 R C -1.277 175.004 176.300 -0.031 0.000 1.025 24 R CA -0.728 55.361 56.100 -0.018 0.000 0.991 24 R CB 1.564 31.856 30.300 -0.013 0.000 1.053 24 R HN 0.532 nan 8.270 nan 0.000 0.479 25 V N 2.251 122.169 119.914 0.006 0.000 2.407 25 V HA 0.667 4.787 4.120 -0.000 0.000 0.291 25 V C -0.525 175.651 176.094 0.137 0.000 1.018 25 V CA -0.710 61.601 62.300 0.019 0.000 0.842 25 V CB 1.490 33.299 31.823 -0.024 0.000 0.996 25 V HN 0.926 nan 8.190 nan 0.000 0.426 26 A N 3.947 126.823 122.820 0.093 0.000 2.475 26 A HA 1.029 5.349 4.320 -0.000 0.000 0.301 26 A C -0.311 177.323 177.584 0.084 0.000 1.059 26 A CA -0.273 51.818 52.037 0.089 0.000 0.710 26 A CB 2.197 21.190 19.000 -0.011 0.000 1.288 26 A HN 1.218 nan 8.150 nan 0.000 0.408 27 S N 0.361 116.109 115.700 0.080 0.000 2.596 27 S HA 0.737 5.207 4.470 -0.000 0.000 0.270 27 S C -1.230 173.373 174.600 0.005 0.000 1.155 27 S CA -0.651 57.589 58.200 0.066 0.000 0.827 27 S CB 1.839 65.134 63.200 0.158 0.000 1.130 27 S HN 0.870 nan 8.310 nan 0.000 0.467 28 E N 0.688 120.889 120.200 0.001 0.000 2.244 28 E HA 0.252 4.602 4.350 -0.000 0.000 0.260 28 E C -1.236 175.366 176.600 0.003 0.000 0.884 28 E CA -0.300 56.093 56.400 -0.013 0.000 0.777 28 E CB 1.621 31.305 29.700 -0.025 0.000 1.197 28 E HN 0.681 nan 8.360 nan 0.000 0.416 29 Q N 2.894 122.698 119.800 0.007 0.000 2.267 29 Q HA 0.290 4.630 4.340 -0.000 0.000 0.255 29 Q C -0.656 175.348 176.000 0.007 0.000 0.923 29 Q CA -0.105 55.707 55.803 0.014 0.000 0.925 29 Q CB 1.057 29.808 28.738 0.021 0.000 1.195 29 Q HN 0.643 nan 8.270 nan 0.000 0.417 30 S N 1.465 117.171 115.700 0.009 0.000 2.874 30 S HA 0.451 4.921 4.470 -0.000 0.000 0.318 30 S C 0.029 174.634 174.600 0.008 0.000 1.109 30 S CA -0.597 57.606 58.200 0.005 0.000 0.878 30 S CB 1.549 64.750 63.200 0.002 0.000 1.307 30 S HN 0.502 nan 8.310 nan 0.000 0.592 31 S N 0.415 116.119 115.700 0.007 0.000 2.539 31 S HA 0.261 4.731 4.470 -0.000 0.000 0.221 31 S C 0.170 174.776 174.600 0.009 0.000 0.987 31 S CA -0.333 57.872 58.200 0.008 0.000 0.929 31 S CB -0.124 63.081 63.200 0.007 0.000 0.832 31 S HN 0.521 nan 8.310 nan 0.000 0.492 32 Q N 2.600 122.405 119.800 0.009 0.000 2.304 32 Q HA 0.026 4.366 4.340 -0.000 0.000 0.301 32 Q C -1.771 174.238 176.000 0.014 0.000 1.063 32 Q CA -0.792 55.017 55.803 0.010 0.000 0.947 32 Q CB 0.402 29.145 28.738 0.009 0.000 1.201 32 Q HN 0.191 nan 8.270 nan 0.000 0.389 33 P HA -0.002 nan 4.420 nan 0.000 0.255 33 P C -0.054 177.259 177.300 0.021 0.000 1.248 33 P CA 0.443 63.553 63.100 0.017 0.000 0.807 33 P CB 0.511 32.220 31.700 0.015 0.000 1.150 34 T N -1.682 112.886 114.554 0.023 0.000 2.907 34 T HA 0.658 5.008 4.350 -0.000 0.000 0.290 34 T C -0.136 174.583 174.700 0.032 0.000 1.066 34 T CA -0.654 61.464 62.100 0.030 0.000 1.012 34 T CB 1.724 70.609 68.868 0.030 0.000 1.184 34 T HN 0.280 nan 8.240 nan 0.000 0.522 35 C N -0.716 118.611 119.300 0.044 0.000 3.320 35 C HA 0.912 5.372 4.460 -0.000 0.000 0.335 35 C C -0.852 174.182 174.990 0.073 0.000 1.430 35 C CA -0.615 58.432 59.018 0.049 0.000 1.271 35 C CB 1.010 28.779 27.740 0.049 0.000 1.609 35 C HN 1.094 nan 8.230 nan 0.000 0.457 36 T N 0.964 115.567 114.554 0.083 0.000 2.881 36 T HA 0.714 5.064 4.350 -0.000 0.000 0.290 36 T C -1.139 173.650 174.700 0.147 0.000 1.000 36 T CA -0.381 61.799 62.100 0.132 0.000 0.978 36 T CB 1.521 70.459 68.868 0.116 0.000 0.997 36 T HN 1.541 nan 8.240 nan 0.000 0.443 37 V N 2.081 122.114 119.914 0.197 0.000 2.888 37 V HA 1.008 5.128 4.120 -0.000 0.000 0.309 37 V C -0.539 175.724 176.094 0.282 0.000 1.114 37 V CA 0.064 62.486 62.300 0.204 0.000 0.940 37 V CB 1.735 33.641 31.823 0.137 0.000 1.021 37 V HN 1.140 nan 8.190 nan 0.000 0.426 38 G N 3.574 112.585 108.800 0.350 0.000 2.550 38 G HA2 0.593 4.553 3.960 -0.000 0.000 0.293 38 G HA3 0.593 4.553 3.960 -0.000 0.000 0.293 38 G C -2.018 173.038 174.900 0.260 0.000 1.402 38 G CA -0.326 44.947 45.100 0.289 0.000 0.784 38 G HN 1.003 nan 8.290 nan 0.000 0.482 39 V N 0.834 120.768 119.914 0.033 0.000 2.409 39 V HA 0.518 4.638 4.120 -0.000 0.000 0.291 39 V C -0.794 175.198 176.094 -0.170 0.000 1.020 39 V CA -0.616 61.710 62.300 0.044 0.000 0.848 39 V CB 1.612 33.474 31.823 0.065 0.000 0.990 39 V HN 0.630 nan 8.190 nan 0.000 0.430 40 W N 5.720 126.970 121.300 -0.084 0.000 2.429 40 W HA 0.673 5.333 4.660 -0.000 0.000 0.314 40 W C -0.667 175.775 176.519 -0.128 0.000 1.062 40 W CA -0.509 56.761 57.345 -0.126 0.000 1.211 40 W CB 1.884 31.256 29.460 -0.147 0.000 1.305 40 W HN 0.419 nan 8.180 nan 0.000 0.476 41 I N 2.498 123.040 120.570 -0.047 0.000 2.569 41 I HA 0.128 4.298 4.170 -0.000 0.000 0.296 41 I C 0.040 176.175 176.117 0.030 0.000 1.028 41 I CA -0.793 60.456 61.300 -0.086 0.000 1.082 41 I CB 1.899 39.714 38.000 -0.309 0.000 1.264 41 I HN 0.098 nan 8.210 nan 0.000 0.429 42 D N 5.382 125.792 120.400 0.017 0.000 2.608 42 D HA 0.481 5.121 4.640 -0.000 0.000 0.224 42 D C -0.469 175.680 176.300 -0.253 0.000 1.123 42 D CA 0.384 54.431 54.000 0.078 0.000 1.030 42 D CB 0.459 41.314 40.800 0.093 0.000 1.093 42 D HN 0.604 nan 8.370 nan 0.000 0.497 43 A N 0.552 123.288 122.820 -0.140 0.000 2.488 43 A HA 0.823 5.143 4.320 -0.000 0.000 0.298 43 A C -0.029 177.627 177.584 0.120 0.000 1.044 43 A CA -0.401 51.472 52.037 -0.274 0.000 0.693 43 A CB 2.002 20.946 19.000 -0.094 0.000 1.272 43 A HN 0.333 nan 8.150 nan 0.000 0.402 44 G N -0.591 108.384 108.800 0.292 0.000 2.441 44 G HA2 0.551 4.511 3.960 -0.000 0.000 0.294 44 G HA3 0.551 4.511 3.960 -0.000 0.000 0.294 44 G C 0.675 175.724 174.900 0.248 0.000 1.393 44 G CA 0.505 45.769 45.100 0.273 0.000 0.796 44 G HN 1.684 nan 8.290 nan 0.000 0.494 45 S N -0.498 115.266 115.700 0.108 0.000 2.440 45 S HA -0.186 4.284 4.470 -0.000 0.000 0.238 45 S C 1.954 176.555 174.600 0.001 0.000 1.010 45 S CA 1.574 59.797 58.200 0.038 0.000 0.972 45 S CB -0.203 62.981 63.200 -0.027 0.000 0.774 45 S HN 0.662 nan 8.310 nan 0.000 0.501 46 R N -0.126 120.339 120.500 -0.057 0.000 2.189 46 R HA -0.034 4.306 4.340 -0.000 0.000 0.223 46 R C 1.022 177.185 176.300 -0.228 0.000 1.092 46 R CA 1.099 57.069 56.100 -0.218 0.000 0.989 46 R CB -0.230 29.844 30.300 -0.377 0.000 0.876 46 R HN 0.596 nan 8.270 nan 0.000 0.457 47 Y N 0.277 120.564 120.300 -0.022 0.000 2.482 47 Y HA 0.169 4.719 4.550 -0.000 0.000 0.270 47 Y C 0.143 176.091 175.900 0.079 0.000 1.152 47 Y CA -0.013 58.094 58.100 0.012 0.000 1.292 47 Y CB 0.439 38.817 38.460 -0.137 0.000 1.070 47 Y HN 0.018 nan 8.280 nan 0.000 0.528 48 E N 0.242 120.552 120.200 0.182 0.000 2.313 48 E HA 0.277 4.627 4.350 -0.000 0.000 0.272 48 E C 0.122 176.776 176.600 0.091 0.000 1.038 48 E CA -0.375 56.115 56.400 0.150 0.000 0.863 48 E CB 1.042 30.783 29.700 0.068 0.000 1.060 48 E HN 0.113 nan 8.360 nan 0.000 0.402 49 S N 1.128 116.885 115.700 0.094 0.000 2.713 49 S HA 0.161 4.631 4.470 -0.000 0.000 0.277 49 S C 0.882 175.503 174.600 0.035 0.000 1.168 49 S CA -0.697 57.539 58.200 0.060 0.000 0.994 49 S CB 1.114 64.354 63.200 0.068 0.000 1.054 49 S HN 0.571 nan 8.310 nan 0.000 0.555 50 E N 0.411 120.625 120.200 0.023 0.000 2.150 50 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 50 E C 1.693 178.300 176.600 0.012 0.000 0.985 50 E CA 0.986 57.393 56.400 0.012 0.000 0.814 50 E CB -0.171 29.534 29.700 0.008 0.000 0.752 50 E HN 0.549 nan 8.360 nan 0.000 0.466 51 K N 1.066 121.477 120.400 0.018 0.000 2.097 51 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 51 K C 1.395 178.001 176.600 0.010 0.000 1.050 51 K CA 1.382 57.677 56.287 0.014 0.000 0.938 51 K CB 0.096 32.606 32.500 0.017 0.000 0.718 51 K HN 0.093 nan 8.250 nan 0.000 0.442 52 N N -0.511 118.200 118.700 0.018 0.000 2.234 52 N HA -0.062 4.678 4.740 -0.000 0.000 0.227 52 N C -0.759 174.736 175.510 -0.025 0.000 1.151 52 N CA -0.229 52.820 53.050 -0.002 0.000 0.865 52 N CB -0.539 37.962 38.487 0.024 0.000 1.066 52 N HN 0.087 nan 8.380 nan 0.000 0.515 53 N N 0.520 119.216 118.700 -0.007 0.000 2.411 53 N HA 0.187 4.927 4.740 -0.000 0.000 0.265 53 N C 0.662 176.162 175.510 -0.016 0.000 1.266 53 N CA 1.216 54.257 53.050 -0.015 0.000 0.889 53 N CB 0.034 38.516 38.487 -0.009 0.000 1.069 53 N HN 0.466 nan 8.380 nan 0.000 0.476 54 G N 2.010 110.795 108.800 -0.025 0.000 2.231 54 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.206 54 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.206 54 G C 0.845 175.776 174.900 0.052 0.000 0.996 54 G CA 0.380 45.502 45.100 0.037 0.000 0.645 54 G HN 0.829 nan 8.290 nan 0.000 0.498 55 A N 0.749 123.498 122.820 -0.119 0.000 1.865 55 A HA 0.256 4.576 4.320 -0.000 0.000 0.217 55 A C 2.861 180.262 177.584 -0.306 0.000 1.191 55 A CA 2.731 54.608 52.037 -0.266 0.000 0.623 55 A CB -1.238 17.436 19.000 -0.544 0.000 0.826 55 A HN 1.655 nan 8.150 nan 0.000 0.444 56 G N -2.078 106.425 108.800 -0.495 0.000 2.440 56 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.218 56 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.218 56 G C 1.568 176.530 174.900 0.103 0.000 1.154 56 G CA 1.360 46.367 45.100 -0.154 0.000 0.767 56 G HN 0.569 nan 8.290 nan 0.000 0.552 57 Y N 0.067 120.361 120.300 -0.011 0.000 2.293 57 Y HA 0.041 4.591 4.550 -0.000 0.000 0.291 57 Y C 2.262 178.205 175.900 0.072 0.000 1.137 57 Y CA 0.758 58.882 58.100 0.040 0.000 1.202 57 Y CB -0.306 38.149 38.460 -0.008 0.000 0.990 57 Y HN 0.168 nan 8.280 nan 0.000 0.537 58 F N -0.684 119.222 119.950 -0.074 0.000 2.113 58 F HA -0.174 4.353 4.527 -0.000 0.000 0.297 58 F C 2.340 178.076 175.800 -0.107 0.000 1.103 58 F CA 1.496 59.395 58.000 -0.168 0.000 1.248 58 F CB -0.820 38.103 39.000 -0.129 0.000 0.999 58 F HN -0.160 nan 8.300 nan 0.000 0.475 59 V N 0.166 120.200 119.914 0.199 0.000 2.392 59 V HA -0.336 3.784 4.120 -0.000 0.000 0.249 59 V C 2.394 178.539 176.094 0.086 0.000 1.059 59 V CA 2.257 64.636 62.300 0.131 0.000 1.051 59 V CB -0.665 31.235 31.823 0.128 0.000 0.658 59 V HN 0.389 nan 8.190 nan 0.000 0.455 60 E N -0.789 119.448 120.200 0.061 0.000 2.160 60 E HA -0.259 4.091 4.350 -0.000 0.000 0.195 60 E C 2.069 178.549 176.600 -0.199 0.000 0.991 60 E CA 1.352 57.721 56.400 -0.051 0.000 0.810 60 E CB -0.138 29.494 29.700 -0.113 0.000 0.742 60 E HN 0.745 nan 8.360 nan 0.000 0.466 61 H N -0.694 118.197 119.070 -0.298 0.000 2.524 61 H HA -0.004 4.552 4.556 -0.000 0.000 0.282 61 H C 1.906 177.133 175.328 -0.167 0.000 1.016 61 H CA 0.668 56.548 56.048 -0.281 0.000 1.270 61 H CB 0.444 29.985 29.762 -0.368 0.000 1.394 61 H HN 0.250 nan 8.280 nan 0.000 0.568 62 L N -0.567 120.654 121.223 -0.004 0.000 2.425 62 L HA 0.143 4.483 4.340 -0.000 0.000 0.215 62 L C 2.832 179.644 176.870 -0.097 0.000 1.065 62 L CA 0.433 55.268 54.840 -0.008 0.000 0.842 62 L CB -0.206 41.885 42.059 0.052 0.000 1.033 62 L HN 0.107 nan 8.230 nan 0.000 0.474 63 A N 1.060 123.750 122.820 -0.216 0.000 1.969 63 A HA -0.261 4.059 4.320 -0.000 0.000 0.223 63 A C 1.540 179.034 177.584 -0.151 0.000 1.218 63 A CA 2.152 53.980 52.037 -0.349 0.000 0.667 63 A CB -0.723 17.870 19.000 -0.678 0.000 0.826 63 A HN 0.434 nan 8.150 nan 0.000 0.472 64 F N -1.332 118.583 119.950 -0.057 0.000 2.647 64 F HA 0.301 4.827 4.527 -0.000 0.000 0.300 64 F C 1.170 176.939 175.800 -0.051 0.000 1.106 64 F CA -0.511 57.450 58.000 -0.065 0.000 1.313 64 F CB 0.319 39.281 39.000 -0.063 0.000 1.007 64 F HN -0.003 nan 8.300 nan 0.000 0.536 65 K N 0.820 121.273 120.400 0.087 0.000 2.417 65 K HA 0.447 4.767 4.320 -0.000 0.000 0.196 65 K C 0.751 177.370 176.600 0.032 0.000 1.023 65 K CA 0.348 56.665 56.287 0.050 0.000 1.122 65 K CB 0.051 32.568 32.500 0.028 0.000 0.850 65 K HN 0.319 nan 8.250 nan 0.000 0.521 66 G N 0.865 109.685 108.800 0.033 0.000 2.435 66 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.603 66 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.603 66 G C -0.479 174.421 174.900 -0.000 0.000 1.496 66 G CA -0.525 44.582 45.100 0.012 0.000 0.896 66 G HN 0.072 nan 8.290 nan 0.000 0.657 67 T N -1.306 113.242 114.554 -0.009 0.000 2.883 67 T HA 0.673 5.023 4.350 -0.000 0.000 0.284 67 T C 1.334 176.022 174.700 -0.020 0.000 1.041 67 T CA -0.207 61.882 62.100 -0.019 0.000 1.007 67 T CB 2.005 70.856 68.868 -0.027 0.000 1.220 67 T HN 0.556 nan 8.240 nan 0.000 0.552 68 K N 0.296 120.681 120.400 -0.024 0.000 2.097 68 K HA -0.036 4.284 4.320 -0.000 0.000 0.206 68 K C 1.915 178.503 176.600 -0.021 0.000 1.049 68 K CA 1.309 57.583 56.287 -0.022 0.000 0.933 68 K CB -0.143 32.343 32.500 -0.024 0.000 0.717 68 K HN 0.453 nan 8.250 nan 0.000 0.442 69 N N 0.696 119.381 118.700 -0.024 0.000 2.376 69 N HA -0.033 4.707 4.740 -0.000 0.000 0.177 69 N C 0.072 175.569 175.510 -0.022 0.000 1.024 69 N CA 0.693 53.729 53.050 -0.023 0.000 0.893 69 N CB 0.376 38.847 38.487 -0.026 0.000 0.980 69 N HN 0.105 nan 8.380 nan 0.000 0.439 70 R N 0.942 121.428 120.500 -0.023 0.000 2.644 70 R HA 0.275 4.615 4.340 -0.000 0.000 0.271 70 R C -2.611 173.679 176.300 -0.016 0.000 1.687 70 R CA -1.238 54.850 56.100 -0.021 0.000 1.655 70 R CB 1.722 32.006 30.300 -0.027 0.000 1.285 70 R HN 0.080 nan 8.270 nan 0.000 0.643 71 P HA 0.012 nan 4.420 nan 0.000 0.270 71 P C 0.751 178.047 177.300 -0.007 0.000 1.223 71 P CA 0.801 63.895 63.100 -0.009 0.000 0.785 71 P CB 0.971 32.665 31.700 -0.010 0.000 0.923 72 G N 3.194 111.992 108.800 -0.002 0.000 2.582 72 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.288 72 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.288 72 G C 0.730 175.630 174.900 0.000 0.000 1.247 72 G CA 0.655 45.755 45.100 0.000 0.000 0.972 72 G HN 0.765 nan 8.290 nan 0.000 0.557 73 N N 1.571 120.269 118.700 -0.003 0.000 2.575 73 N HA 0.364 5.104 4.740 -0.000 0.000 0.192 73 N C 1.952 177.452 175.510 -0.017 0.000 1.200 73 N CA 1.997 55.043 53.050 -0.007 0.000 0.897 73 N CB -0.446 38.035 38.487 -0.010 0.000 0.990 73 N HN 1.203 nan 8.380 nan 0.000 0.449 74 A N 1.030 123.841 122.820 -0.016 0.000 1.865 74 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 74 A C 2.101 179.666 177.584 -0.032 0.000 1.191 74 A CA 1.403 53.427 52.037 -0.022 0.000 0.623 74 A CB -0.914 18.075 19.000 -0.020 0.000 0.826 74 A HN 0.350 nan 8.150 nan 0.000 0.444 75 L N -0.023 121.182 121.223 -0.030 0.000 2.012 75 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 75 L C 2.290 179.120 176.870 -0.067 0.000 1.073 75 L CA 2.804 57.617 54.840 -0.045 0.000 0.748 75 L CB -0.630 41.412 42.059 -0.029 0.000 0.891 75 L HN 0.617 nan 8.230 nan 0.000 0.431 76 E N -0.406 119.761 120.200 -0.055 0.000 2.033 76 E HA -0.302 4.048 4.350 -0.000 0.000 0.199 76 E C 2.192 178.747 176.600 -0.076 0.000 1.011 76 E CA 1.856 58.214 56.400 -0.071 0.000 0.815 76 E CB -0.098 29.577 29.700 -0.041 0.000 0.755 76 E HN 0.509 nan 8.360 nan 0.000 0.451 77 K N 0.203 120.569 120.400 -0.056 0.000 2.103 77 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 77 K C 2.225 178.790 176.600 -0.059 0.000 1.048 77 K CA 1.489 57.745 56.287 -0.052 0.000 0.930 77 K CB -0.111 32.366 32.500 -0.038 0.000 0.716 77 K HN 0.207 nan 8.250 nan 0.000 0.444 78 E N 0.419 120.583 120.200 -0.060 0.000 2.072 78 E HA -0.141 4.209 4.350 -0.000 0.000 0.190 78 E C 1.948 178.502 176.600 -0.076 0.000 0.982 78 E CA 0.813 57.176 56.400 -0.061 0.000 0.803 78 E CB 0.246 29.912 29.700 -0.057 0.000 0.755 78 E HN 0.017 nan 8.360 nan 0.000 0.453 79 V N 1.280 121.133 119.914 -0.101 0.000 2.295 79 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 79 V C 2.026 178.041 176.094 -0.132 0.000 1.049 79 V CA 2.075 64.299 62.300 -0.126 0.000 1.024 79 V CB -0.468 31.247 31.823 -0.180 0.000 0.648 79 V HN 0.282 nan 8.190 nan 0.000 0.447 80 E N 0.779 120.900 120.200 -0.132 0.000 2.051 80 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 80 E C 2.314 178.857 176.600 -0.095 0.000 0.991 80 E CA 1.740 58.060 56.400 -0.132 0.000 0.799 80 E CB -0.302 29.332 29.700 -0.108 0.000 0.748 80 E HN 0.742 nan 8.360 nan 0.000 0.449 81 S N 1.115 116.773 115.700 -0.071 0.000 2.469 81 S HA -0.159 4.311 4.470 -0.000 0.000 0.238 81 S C 1.977 176.551 174.600 -0.043 0.000 0.998 81 S CA 1.240 59.410 58.200 -0.050 0.000 0.957 81 S CB -0.416 62.760 63.200 -0.040 0.000 0.764 81 S HN 0.374 nan 8.310 nan 0.000 0.514 82 M N -0.774 118.797 119.600 -0.049 0.000 2.383 82 M HA 0.537 5.017 4.480 -0.000 0.000 0.247 82 M C 1.163 177.445 176.300 -0.029 0.000 1.117 82 M CA 0.391 55.671 55.300 -0.033 0.000 0.995 82 M CB -0.032 32.550 32.600 -0.030 0.000 1.480 82 M HN 0.288 nan 8.290 nan 0.000 0.485 83 G N 1.374 110.144 108.800 -0.050 0.000 2.160 83 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.251 83 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.251 83 G C 0.119 174.996 174.900 -0.038 0.000 1.008 83 G CA 0.247 45.320 45.100 -0.045 0.000 0.724 83 G HN 0.970 nan 8.290 nan 0.000 0.514 84 A N -0.188 122.585 122.820 -0.079 0.000 2.252 84 A HA 0.808 5.128 4.320 -0.000 0.000 0.305 84 A C 0.093 177.566 177.584 -0.185 0.000 1.097 84 A CA -0.493 51.524 52.037 -0.033 0.000 0.849 84 A CB 0.701 19.681 19.000 -0.033 0.000 1.142 84 A HN 0.509 nan 8.150 nan 0.000 0.499 85 H N -0.060 118.976 119.070 -0.056 0.000 2.529 85 H HA 0.466 5.022 4.556 -0.000 0.000 0.348 85 H C -1.641 173.590 175.328 -0.163 0.000 1.079 85 H CA -0.514 55.482 56.048 -0.086 0.000 1.198 85 H CB 1.827 31.570 29.762 -0.031 0.000 1.521 85 H HN 0.424 nan 8.280 nan 0.000 0.514 86 L N 3.819 124.918 121.223 -0.207 0.000 2.325 86 L HA 0.374 4.714 4.340 -0.000 0.000 0.281 86 L C -0.646 175.951 176.870 -0.456 0.000 1.004 86 L CA -0.323 54.249 54.840 -0.446 0.000 0.823 86 L CB 0.953 42.566 42.059 -0.743 0.000 1.236 86 L HN 0.575 nan 8.230 nan 0.000 0.415 87 N N 3.287 121.673 118.700 -0.523 0.000 2.629 87 N HA 0.944 5.684 4.740 -0.000 0.000 0.279 87 N C -1.717 173.653 175.510 -0.233 0.000 1.344 87 N CA -0.041 52.770 53.050 -0.399 0.000 0.789 87 N CB 2.395 40.479 38.487 -0.671 0.000 1.508 87 N HN 0.806 nan 8.380 nan 0.000 0.516 88 A N 0.215 122.996 122.820 -0.065 0.000 2.608 88 A HA 0.635 4.955 4.320 -0.000 0.000 0.292 88 A C -2.180 175.397 177.584 -0.011 0.000 1.066 88 A CA -0.553 51.407 52.037 -0.129 0.000 0.676 88 A CB 0.903 19.851 19.000 -0.086 0.000 1.277 88 A HN 0.783 nan 8.150 nan 0.000 0.413 89 Y N -1.539 118.692 120.300 -0.116 0.000 2.592 89 Y HA 0.815 5.365 4.550 -0.000 0.000 0.334 89 Y C -0.840 175.033 175.900 -0.045 0.000 1.136 89 Y CA -1.377 56.716 58.100 -0.012 0.000 1.042 89 Y CB 0.939 39.450 38.460 0.085 0.000 1.325 89 Y HN 0.685 nan 8.280 nan 0.000 0.457 90 S N 1.815 117.716 115.700 0.335 0.000 2.594 90 S HA 0.730 5.200 4.470 -0.000 0.000 0.296 90 S C -0.378 174.380 174.600 0.263 0.000 1.124 90 S CA -0.401 57.955 58.200 0.260 0.000 1.011 90 S CB 1.662 64.998 63.200 0.226 0.000 1.016 90 S HN 1.039 nan 8.310 nan 0.000 0.485 91 T N -0.157 114.558 114.554 0.268 0.000 2.768 91 T HA 0.488 4.838 4.350 -0.000 0.000 0.268 91 T C 0.831 175.611 174.700 0.134 0.000 0.969 91 T CA -1.004 61.208 62.100 0.186 0.000 1.008 91 T CB 0.810 69.823 68.868 0.242 0.000 1.371 91 T HN 0.413 nan 8.240 nan 0.000 0.587 92 R N 0.144 120.699 120.500 0.091 0.000 2.280 92 R HA 0.114 4.454 4.340 -0.000 0.000 0.207 92 R C 1.554 177.867 176.300 0.022 0.000 1.043 92 R CA 1.108 57.205 56.100 -0.005 0.000 1.006 92 R CB 0.003 30.197 30.300 -0.178 0.000 0.885 92 R HN 0.707 nan 8.270 nan 0.000 0.467 93 E N -1.689 118.547 120.200 0.060 0.000 2.535 93 E HA 0.108 4.458 4.350 -0.000 0.000 0.216 93 E C -0.440 176.124 176.600 -0.059 0.000 0.845 93 E CA 0.054 56.448 56.400 -0.010 0.000 1.306 93 E CB 0.831 30.421 29.700 -0.184 0.000 1.291 93 E HN 0.366 nan 8.360 nan 0.000 0.635 94 H N -0.686 118.563 119.070 0.299 0.000 2.768 94 H HA 0.470 5.026 4.556 -0.000 0.000 0.371 94 H C -0.916 174.513 175.328 0.167 0.000 1.151 94 H CA -0.723 55.466 56.048 0.235 0.000 1.165 94 H CB 2.267 32.212 29.762 0.304 0.000 1.722 94 H HN -0.196 nan 8.280 nan 0.000 0.543 95 T N 1.410 116.040 114.554 0.127 0.000 2.886 95 T HA 0.726 5.076 4.350 -0.000 0.000 0.292 95 T C -0.944 173.428 174.700 -0.547 0.000 1.012 95 T CA -0.740 61.260 62.100 -0.166 0.000 0.982 95 T CB 1.534 70.338 68.868 -0.105 0.000 1.018 95 T HN 0.735 nan 8.240 nan 0.000 0.451 96 A N 2.414 124.621 122.820 -1.022 0.000 2.475 96 A HA 0.845 5.165 4.320 -0.000 0.000 0.301 96 A C -2.130 174.740 177.584 -1.191 0.000 1.059 96 A CA -0.753 50.459 52.037 -1.375 0.000 0.710 96 A CB 1.278 18.984 19.000 -2.157 0.000 1.288 96 A HN 0.770 nan 8.150 nan 0.000 0.408 97 Y N 0.699 120.680 120.300 -0.531 0.000 2.346 97 Y HA 0.583 5.133 4.550 -0.000 0.000 0.332 97 Y C -0.542 175.259 175.900 -0.165 0.000 0.985 97 Y CA -0.527 57.456 58.100 -0.195 0.000 1.112 97 Y CB 1.785 40.241 38.460 -0.007 0.000 1.170 97 Y HN 0.765 nan 8.280 nan 0.000 0.447 98 Y N 0.674 120.938 120.300 -0.061 0.000 2.588 98 Y HA 0.912 5.462 4.550 -0.000 0.000 0.343 98 Y C -1.662 174.247 175.900 0.015 0.000 1.065 98 Y CA -1.903 56.176 58.100 -0.035 0.000 1.038 98 Y CB 1.544 39.985 38.460 -0.032 0.000 1.297 98 Y HN 0.407 nan 8.280 nan 0.000 0.467 99 I N 2.379 123.066 120.570 0.196 0.000 2.569 99 I HA 0.439 4.609 4.170 -0.000 0.000 0.296 99 I C -0.977 175.256 176.117 0.194 0.000 1.028 99 I CA -1.161 60.193 61.300 0.090 0.000 1.082 99 I CB 2.410 40.424 38.000 0.024 0.000 1.264 99 I HN 0.591 nan 8.210 nan 0.000 0.429 100 K N 4.613 125.117 120.400 0.174 0.000 2.274 100 K HA 0.853 5.173 4.320 -0.000 0.000 0.262 100 K C -0.926 175.755 176.600 0.135 0.000 0.961 100 K CA -0.411 55.980 56.287 0.172 0.000 0.833 100 K CB 2.310 34.911 32.500 0.168 0.000 1.102 100 K HN 0.737 nan 8.250 nan 0.000 0.436 101 A N 2.743 125.623 122.820 0.099 0.000 2.581 101 A HA 0.492 4.812 4.320 -0.000 0.000 0.290 101 A C -1.318 176.300 177.584 0.057 0.000 1.119 101 A CA -0.888 51.193 52.037 0.074 0.000 0.670 101 A CB 0.663 19.691 19.000 0.047 0.000 1.280 101 A HN 0.595 nan 8.150 nan 0.000 0.425 102 L N 1.150 122.399 121.223 0.043 0.000 2.456 102 L HA 0.146 4.486 4.340 -0.000 0.000 0.272 102 L C 1.549 178.438 176.870 0.032 0.000 1.189 102 L CA -0.267 54.593 54.840 0.034 0.000 0.846 102 L CB 0.786 42.861 42.059 0.026 0.000 1.111 102 L HN 0.869 nan 8.230 nan 0.000 0.475 103 S N 1.458 117.176 115.700 0.030 0.000 2.383 103 S HA -0.205 4.265 4.470 -0.000 0.000 0.229 103 S C 1.758 176.374 174.600 0.026 0.000 1.030 103 S CA 1.809 60.026 58.200 0.030 0.000 1.002 103 S CB -0.207 63.009 63.200 0.026 0.000 0.829 103 S HN 0.759 nan 8.310 nan 0.000 0.467 104 K N 1.137 121.550 120.400 0.022 0.000 2.280 104 K HA -0.100 4.220 4.320 -0.000 0.000 0.202 104 K C 0.392 177.003 176.600 0.018 0.000 1.047 104 K CA 1.639 57.937 56.287 0.019 0.000 0.942 104 K CB -0.176 32.334 32.500 0.015 0.000 0.739 104 K HN 0.145 nan 8.250 nan 0.000 0.457 105 D N 0.910 121.320 120.400 0.018 0.000 2.325 105 D HA -0.010 4.630 4.640 -0.000 0.000 0.225 105 D C 1.447 177.756 176.300 0.014 0.000 1.096 105 D CA 0.020 54.027 54.000 0.012 0.000 0.844 105 D CB 0.323 41.128 40.800 0.008 0.000 0.925 105 D HN 0.151 nan 8.370 nan 0.000 0.513 106 L N 1.658 122.895 121.223 0.024 0.000 2.043 106 L HA -0.095 4.245 4.340 -0.000 0.000 0.212 106 L C -0.933 175.951 176.870 0.023 0.000 1.075 106 L CA 2.176 57.033 54.840 0.030 0.000 0.752 106 L CB -1.225 40.857 42.059 0.038 0.000 0.891 106 L HN -0.056 nan 8.230 nan 0.000 0.432 107 P HA -0.200 nan 4.420 nan 0.000 0.215 107 P C 1.458 178.736 177.300 -0.036 0.000 1.157 107 P CA 1.498 64.613 63.100 0.024 0.000 0.868 107 P CB -0.040 31.687 31.700 0.044 0.000 0.788 108 K N 0.127 120.508 120.400 -0.032 0.000 2.097 108 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 108 K C 1.907 178.460 176.600 -0.078 0.000 1.049 108 K CA 1.709 57.960 56.287 -0.061 0.000 0.933 108 K CB -1.266 31.212 32.500 -0.037 0.000 0.717 108 K HN -0.049 nan 8.250 nan 0.000 0.442 109 A N 0.008 122.804 122.820 -0.040 0.000 1.877 109 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 109 A C 2.316 179.888 177.584 -0.019 0.000 1.186 109 A CA 1.901 53.925 52.037 -0.022 0.000 0.620 109 A CB -0.820 18.190 19.000 0.016 0.000 0.822 109 A HN 0.114 nan 8.150 nan 0.000 0.443 110 V N 0.082 119.987 119.914 -0.015 0.000 2.490 110 V HA -0.241 3.879 4.120 -0.000 0.000 0.250 110 V C 2.477 178.485 176.094 -0.142 0.000 1.061 110 V CA 2.204 64.524 62.300 0.034 0.000 1.064 110 V CB -0.659 31.219 31.823 0.092 0.000 0.670 110 V HN 0.752 nan 8.190 nan 0.000 0.461 111 E N 0.084 120.041 120.200 -0.405 0.000 2.072 111 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 111 E C 2.240 178.667 176.600 -0.288 0.000 0.985 111 E CA 1.121 57.136 56.400 -0.641 0.000 0.801 111 E CB -0.049 29.323 29.700 -0.547 0.000 0.750 111 E HN 0.565 nan 8.360 nan 0.000 0.452 112 L N 0.589 121.711 121.223 -0.169 0.000 2.056 112 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 112 L C 2.629 179.455 176.870 -0.074 0.000 1.078 112 L CA 0.755 55.530 54.840 -0.109 0.000 0.749 112 L CB -0.411 41.593 42.059 -0.092 0.000 0.901 112 L HN 0.241 nan 8.230 nan 0.000 0.433 113 L N -0.206 121.011 121.223 -0.011 0.000 2.042 113 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 113 L C 2.918 179.824 176.870 0.060 0.000 1.076 113 L CA 1.296 56.190 54.840 0.090 0.000 0.749 113 L CB -0.748 41.448 42.059 0.228 0.000 0.893 113 L HN 0.260 nan 8.230 nan 0.000 0.432 114 A N -0.181 122.557 122.820 -0.136 0.000 1.883 114 A HA -0.298 4.022 4.320 -0.000 0.000 0.217 114 A C 2.000 179.385 177.584 -0.331 0.000 1.186 114 A CA 2.183 53.812 52.037 -0.681 0.000 0.624 114 A CB -0.661 17.690 19.000 -1.082 0.000 0.822 114 A HN 0.443 nan 8.150 nan 0.000 0.444 115 D N -0.130 120.145 120.400 -0.208 0.000 2.097 115 D HA -0.125 4.515 4.640 -0.000 0.000 0.195 115 D C 1.735 177.982 176.300 -0.087 0.000 0.989 115 D CA 1.444 55.368 54.000 -0.126 0.000 0.827 115 D CB -0.275 40.467 40.800 -0.097 0.000 0.966 115 D HN 0.464 nan 8.370 nan 0.000 0.456 116 I N -0.254 120.274 120.570 -0.071 0.000 2.127 116 I HA -0.249 3.921 4.170 -0.000 0.000 0.241 116 I C 2.430 178.495 176.117 -0.086 0.000 1.075 116 I CA 0.717 61.980 61.300 -0.062 0.000 1.334 116 I CB -0.147 37.830 38.000 -0.037 0.000 1.040 116 I HN -0.049 nan 8.210 nan 0.000 0.405 117 V N -0.069 119.813 119.914 -0.052 0.000 2.913 117 V HA -0.227 3.893 4.120 -0.000 0.000 0.260 117 V C 1.880 178.023 176.094 0.081 0.000 1.098 117 V CA 1.684 64.008 62.300 0.040 0.000 1.121 117 V CB -0.528 31.392 31.823 0.161 0.000 0.714 117 V HN 0.533 nan 8.190 nan 0.000 0.487 118 Q N -1.306 118.493 119.800 -0.001 0.000 2.288 118 Q HA 0.202 4.542 4.340 -0.000 0.000 0.256 118 Q C 0.753 176.739 176.000 -0.023 0.000 0.835 118 Q CA 0.103 55.905 55.803 -0.001 0.000 0.958 118 Q CB 0.461 29.177 28.738 -0.037 0.000 1.125 118 Q HN 0.532 nan 8.270 nan 0.000 0.513 119 N N 0.064 118.741 118.700 -0.040 0.000 2.238 119 N HA 0.096 4.836 4.740 -0.000 0.000 0.235 119 N C -0.541 174.947 175.510 -0.037 0.000 1.209 119 N CA -0.084 52.943 53.050 -0.038 0.000 0.879 119 N CB 0.844 39.305 38.487 -0.042 0.000 1.136 119 N HN 0.088 nan 8.380 nan 0.000 0.517 120 C N 1.489 120.764 119.300 -0.041 0.000 2.538 120 C HA 0.020 4.480 4.460 -0.000 0.000 0.408 120 C C 2.209 177.178 174.990 -0.034 0.000 1.421 120 C CA 0.266 59.259 59.018 -0.041 0.000 1.642 120 C CB -0.586 27.118 27.740 -0.060 0.000 2.553 120 C HN 0.460 nan 8.230 nan 0.000 0.604 121 S N 4.153 119.838 115.700 -0.025 0.000 2.348 121 S HA -0.051 4.419 4.470 -0.000 0.000 0.221 121 S C 1.065 175.651 174.600 -0.023 0.000 1.033 121 S CA 1.252 59.439 58.200 -0.021 0.000 1.010 121 S CB -0.362 62.830 63.200 -0.013 0.000 0.891 121 S HN 0.911 nan 8.310 nan 0.000 0.442 122 L N 0.924 122.136 121.223 -0.019 0.000 3.634 122 L HA -0.166 4.174 4.340 -0.000 0.000 0.423 122 L C 0.051 176.910 176.870 -0.018 0.000 1.253 122 L CA -0.369 54.459 54.840 -0.020 0.000 0.885 122 L CB -1.729 40.305 42.059 -0.041 0.000 1.789 122 L HN 0.311 nan 8.230 nan 0.000 0.904 123 E N 1.171 121.367 120.200 -0.006 0.000 2.465 123 E HA -0.013 4.337 4.350 -0.000 0.000 0.260 123 E C 1.134 177.733 176.600 -0.002 0.000 0.980 123 E CA 0.371 56.768 56.400 -0.005 0.000 0.927 123 E CB 0.613 30.314 29.700 0.001 0.000 0.934 123 E HN 0.200 nan 8.360 nan 0.000 0.459 124 D N 2.872 123.266 120.400 -0.010 0.000 2.149 124 D HA -0.227 4.413 4.640 -0.000 0.000 0.194 124 D C 1.493 177.797 176.300 0.006 0.000 1.001 124 D CA 2.146 56.140 54.000 -0.011 0.000 0.849 124 D CB -0.219 40.572 40.800 -0.015 0.000 0.939 124 D HN 0.608 nan 8.370 nan 0.000 0.449 125 S N -0.015 115.691 115.700 0.010 0.000 2.428 125 S HA -0.152 4.318 4.470 -0.000 0.000 0.230 125 S C 1.927 176.546 174.600 0.032 0.000 1.014 125 S CA 0.799 59.010 58.200 0.018 0.000 0.957 125 S CB 0.011 63.218 63.200 0.012 0.000 0.784 125 S HN 0.027 nan 8.310 nan 0.000 0.499 126 Q N 1.614 121.435 119.800 0.035 0.000 2.083 126 Q HA 0.171 4.511 4.340 -0.000 0.000 0.198 126 Q C 1.897 177.953 176.000 0.093 0.000 0.969 126 Q CA 1.544 57.377 55.803 0.051 0.000 0.838 126 Q CB -0.678 28.086 28.738 0.043 0.000 0.900 126 Q HN 0.681 nan 8.270 nan 0.000 0.436 127 I N 0.693 121.324 120.570 0.102 0.000 2.163 127 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 127 I C 1.989 178.236 176.117 0.218 0.000 1.085 127 I CA 1.325 62.737 61.300 0.186 0.000 1.347 127 I CB -0.273 37.739 38.000 0.021 0.000 1.044 127 I HN 0.231 nan 8.210 nan 0.000 0.408 128 E N 0.963 121.229 120.200 0.110 0.000 2.150 128 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 128 E C 2.106 178.753 176.600 0.077 0.000 0.985 128 E CA 1.063 57.517 56.400 0.091 0.000 0.814 128 E CB -0.169 29.560 29.700 0.047 0.000 0.752 128 E HN 0.522 nan 8.360 nan 0.000 0.466 129 K N 0.601 121.038 120.400 0.063 0.000 2.057 129 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 129 K C 1.883 178.495 176.600 0.020 0.000 1.050 129 K CA 0.770 57.079 56.287 0.037 0.000 0.935 129 K CB 0.078 32.597 32.500 0.032 0.000 0.715 129 K HN -0.042 nan 8.250 nan 0.000 0.439 130 E N 0.869 121.086 120.200 0.028 0.000 2.268 130 E HA -0.107 4.242 4.350 -0.000 0.000 0.195 130 E C 1.848 178.283 176.600 -0.277 0.000 0.995 130 E CA 0.748 57.088 56.400 -0.100 0.000 0.836 130 E CB -0.037 29.597 29.700 -0.110 0.000 0.763 130 E HN 0.241 nan 8.360 nan 0.000 0.491 131 R N 0.699 121.155 120.500 -0.073 0.000 2.083 131 R HA -0.124 4.216 4.340 -0.000 0.000 0.237 131 R C 1.762 178.005 176.300 -0.095 0.000 1.137 131 R CA 1.509 57.573 56.100 -0.059 0.000 0.951 131 R CB -0.092 30.273 30.300 0.108 0.000 0.851 131 R HN 0.162 nan 8.270 nan 0.000 0.434 132 D N -0.062 120.312 120.400 -0.043 0.000 2.178 132 D HA -0.100 4.540 4.640 -0.000 0.000 0.202 132 D C 1.934 178.210 176.300 -0.040 0.000 0.974 132 D CA 0.963 54.945 54.000 -0.029 0.000 0.841 132 D CB 0.023 40.820 40.800 -0.005 0.000 0.953 132 D HN 0.053 nan 8.370 nan 0.000 0.478 133 V N 1.421 121.302 119.914 -0.055 0.000 2.358 133 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 133 V C 2.516 178.589 176.094 -0.034 0.000 1.047 133 V CA 0.976 63.267 62.300 -0.015 0.000 1.035 133 V CB -0.254 31.593 31.823 0.040 0.000 0.658 133 V HN 0.169 nan 8.190 nan 0.000 0.452 134 I N -0.468 119.981 120.570 -0.202 0.000 2.315 134 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 134 I C 2.271 178.343 176.117 -0.075 0.000 1.117 134 I CA 1.428 62.590 61.300 -0.230 0.000 1.404 134 I CB -0.270 37.405 38.000 -0.541 0.000 1.071 134 I HN 0.259 nan 8.210 nan 0.000 0.419 135 L N 0.017 121.197 121.223 -0.071 0.000 2.141 135 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 135 L C 2.550 179.416 176.870 -0.006 0.000 1.094 135 L CA 1.352 56.175 54.840 -0.028 0.000 0.763 135 L CB -0.476 41.572 42.059 -0.019 0.000 0.908 135 L HN 0.305 nan 8.230 nan 0.000 0.437 136 Q N -0.340 119.460 119.800 0.000 0.000 2.172 136 Q HA -0.171 4.169 4.340 -0.000 0.000 0.200 136 Q C 2.006 178.022 176.000 0.027 0.000 0.964 136 Q CA 1.088 56.900 55.803 0.014 0.000 0.855 136 Q CB 0.068 28.815 28.738 0.016 0.000 0.918 136 Q HN 0.525 nan 8.270 nan 0.000 0.444 137 E N 0.473 120.701 120.200 0.046 0.000 2.204 137 E HA -0.121 4.228 4.350 -0.000 0.000 0.194 137 E C 1.912 178.537 176.600 0.041 0.000 0.989 137 E CA 0.578 57.021 56.400 0.072 0.000 0.824 137 E CB 0.064 29.860 29.700 0.160 0.000 0.756 137 E HN 0.331 nan 8.360 nan 0.000 0.477 138 L N 0.774 122.009 121.223 0.020 0.000 2.093 138 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 138 L C 2.446 179.313 176.870 -0.005 0.000 1.085 138 L CA 1.118 55.953 54.840 -0.009 0.000 0.755 138 L CB -0.314 41.734 42.059 -0.017 0.000 0.904 138 L HN 0.169 nan 8.230 nan 0.000 0.435 139 Q N -0.152 119.652 119.800 0.006 0.000 2.119 139 Q HA -0.197 4.143 4.340 -0.000 0.000 0.201 139 Q C 2.011 178.017 176.000 0.011 0.000 0.972 139 Q CA 1.287 57.096 55.803 0.010 0.000 0.847 139 Q CB 0.001 28.747 28.738 0.014 0.000 0.903 139 Q HN 0.562 nan 8.270 nan 0.000 0.433 140 E N 0.742 120.950 120.200 0.014 0.000 2.047 140 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 140 E C 1.768 178.371 176.600 0.006 0.000 0.987 140 E CA 0.843 57.252 56.400 0.015 0.000 0.799 140 E CB -0.018 29.696 29.700 0.023 0.000 0.752 140 E HN 0.299 nan 8.360 nan 0.000 0.449 141 N N 1.301 119.999 118.700 -0.004 0.000 2.272 141 N HA -0.144 4.596 4.740 -0.000 0.000 0.185 141 N C 1.075 176.562 175.510 -0.037 0.000 1.014 141 N CA 0.960 53.995 53.050 -0.026 0.000 0.870 141 N CB -0.233 38.225 38.487 -0.048 0.000 0.975 141 N HN 0.150 nan 8.380 nan 0.000 0.433 142 D N -0.546 119.840 120.400 -0.024 0.000 2.264 142 D HA -0.068 4.572 4.640 -0.000 0.000 0.208 142 D C 1.663 177.975 176.300 0.019 0.000 0.966 142 D CA 1.000 54.990 54.000 -0.017 0.000 0.864 142 D CB -0.232 40.573 40.800 0.009 0.000 0.933 142 D HN 0.450 nan 8.370 nan 0.000 0.499 143 T N -3.096 111.467 114.554 0.015 0.000 3.107 143 T HA 0.055 4.405 4.350 -0.000 0.000 0.249 143 T C 0.987 175.691 174.700 0.008 0.000 1.096 143 T CA -0.257 61.856 62.100 0.021 0.000 1.012 143 T CB 0.131 69.008 68.868 0.015 0.000 0.977 143 T HN -0.114 nan 8.240 nan 0.000 0.527 144 S N 1.188 116.884 115.700 -0.006 0.000 2.592 144 S HA 0.398 4.868 4.470 -0.000 0.000 0.305 144 S C 1.214 175.783 174.600 -0.053 0.000 1.118 144 S CA -0.745 57.443 58.200 -0.021 0.000 1.075 144 S CB -0.257 62.931 63.200 -0.019 0.000 1.107 144 S HN 0.412 nan 8.310 nan 0.000 0.503 145 M N 3.144 122.675 119.600 -0.115 0.000 2.202 145 M HA -0.134 4.346 4.480 -0.000 0.000 0.262 145 M C 2.378 178.516 176.300 -0.270 0.000 1.063 145 M CA 1.409 56.574 55.300 -0.225 0.000 1.097 145 M CB -0.234 31.953 32.600 -0.689 0.000 1.382 145 M HN 0.642 nan 8.290 nan 0.000 0.413 146 R N 0.488 120.899 120.500 -0.148 0.000 2.075 146 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 146 R C 1.331 177.699 176.300 0.113 0.000 1.126 146 R CA 1.685 57.854 56.100 0.116 0.000 0.963 146 R CB -0.050 30.358 30.300 0.179 0.000 0.858 146 R HN 0.287 nan 8.270 nan 0.000 0.435 147 D N -0.102 120.305 120.400 0.011 0.000 2.144 147 D HA -0.104 4.536 4.640 -0.000 0.000 0.200 147 D C 1.946 178.194 176.300 -0.088 0.000 0.978 147 D CA 0.911 54.900 54.000 -0.019 0.000 0.833 147 D CB -0.093 40.671 40.800 -0.059 0.000 0.961 147 D HN 0.054 nan 8.370 nan 0.000 0.470 148 V N 0.567 120.361 119.914 -0.201 0.000 2.261 148 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 148 V C 2.554 178.284 176.094 -0.606 0.000 1.047 148 V CA 1.099 63.095 62.300 -0.506 0.000 1.015 148 V CB -0.488 30.924 31.823 -0.685 0.000 0.642 148 V HN 0.071 nan 8.190 nan 0.000 0.446 149 V N -0.922 118.807 119.914 -0.307 0.000 2.490 149 V HA -0.244 3.876 4.120 -0.000 0.000 0.250 149 V C 2.125 178.154 176.094 -0.108 0.000 1.061 149 V CA 2.158 64.368 62.300 -0.150 0.000 1.064 149 V CB -0.432 31.422 31.823 0.052 0.000 0.670 149 V HN 0.511 nan 8.190 nan 0.000 0.461 150 F N 0.276 120.198 119.950 -0.046 0.000 2.293 150 F HA -0.026 4.501 4.527 -0.000 0.000 0.297 150 F C 2.288 178.173 175.800 0.142 0.000 1.089 150 F CA 1.333 59.349 58.000 0.027 0.000 1.377 150 F CB -0.357 38.609 39.000 -0.058 0.000 1.051 150 F HN 0.233 nan 8.300 nan 0.000 0.511 151 N N -0.870 117.925 118.700 0.158 0.000 2.270 151 N HA -0.172 4.568 4.740 -0.000 0.000 0.181 151 N C 1.777 177.434 175.510 0.244 0.000 1.016 151 N CA 0.994 54.120 53.050 0.128 0.000 0.870 151 N CB -0.422 38.055 38.487 -0.016 0.000 0.979 151 N HN 0.190 nan 8.380 nan 0.000 0.431 152 Y N 0.996 121.315 120.300 0.032 0.000 2.242 152 Y HA -0.037 4.512 4.550 -0.000 0.000 0.291 152 Y C 2.186 178.091 175.900 0.008 0.000 1.137 152 Y CA 0.090 58.185 58.100 -0.007 0.000 1.181 152 Y CB -0.885 37.545 38.460 -0.050 0.000 0.989 152 Y HN -0.013 nan 8.280 nan 0.000 0.527 153 L N -0.274 121.061 121.223 0.186 0.000 2.012 153 L HA -0.229 4.110 4.340 -0.000 0.000 0.210 153 L C 2.126 179.014 176.870 0.030 0.000 1.073 153 L CA 2.039 56.913 54.840 0.058 0.000 0.748 153 L CB -0.900 41.147 42.059 -0.021 0.000 0.891 153 L HN 0.155 nan 8.230 nan 0.000 0.431 154 H N -0.804 118.342 119.070 0.126 0.000 2.389 154 H HA 0.025 4.581 4.556 -0.000 0.000 0.299 154 H C 2.184 177.588 175.328 0.127 0.000 1.081 154 H CA 1.445 57.612 56.048 0.199 0.000 1.345 154 H CB -0.375 29.530 29.762 0.238 0.000 1.393 154 H HN 0.493 nan 8.280 nan 0.000 0.520 155 A N -0.622 122.321 122.820 0.204 0.000 1.940 155 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 155 A C 2.427 180.010 177.584 -0.002 0.000 1.176 155 A CA 2.282 54.377 52.037 0.097 0.000 0.631 155 A CB -0.845 18.203 19.000 0.080 0.000 0.814 155 A HN 0.468 nan 8.150 nan 0.000 0.446 156 T N -1.563 112.953 114.554 -0.063 0.000 2.983 156 T HA 0.271 4.621 4.350 -0.000 0.000 0.250 156 T C 2.028 176.550 174.700 -0.296 0.000 1.037 156 T CA 1.317 63.324 62.100 -0.156 0.000 1.142 156 T CB -0.364 68.412 68.868 -0.154 0.000 0.876 156 T HN 0.482 nan 8.240 nan 0.000 0.455 157 A N 0.464 123.025 122.820 -0.432 0.000 1.902 157 A HA 0.109 4.429 4.320 -0.000 0.000 0.217 157 A C 1.206 178.241 177.584 -0.916 0.000 1.181 157 A CA 1.244 52.718 52.037 -0.939 0.000 0.623 157 A CB -0.599 17.764 19.000 -1.062 0.000 0.818 157 A HN 0.565 nan 8.150 nan 0.000 0.443 158 F N 0.711 120.551 119.950 -0.184 0.000 2.772 158 F HA 0.198 4.725 4.527 -0.000 0.000 0.302 158 F C 0.767 176.521 175.800 -0.076 0.000 1.136 158 F CA -0.888 57.056 58.000 -0.094 0.000 1.322 158 F CB -0.382 38.602 39.000 -0.027 0.000 0.967 158 F HN 0.375 nan 8.300 nan 0.000 0.513 159 Q N -0.179 119.625 119.800 0.006 0.000 2.304 159 Q HA 0.288 4.628 4.340 -0.000 0.000 0.301 159 Q C 1.167 177.175 176.000 0.014 0.000 1.063 159 Q CA 0.834 56.633 55.803 -0.007 0.000 0.947 159 Q CB 0.375 29.072 28.738 -0.067 0.000 1.201 159 Q HN 0.537 nan 8.270 nan 0.000 0.389 160 G N 1.578 110.385 108.800 0.012 0.000 2.179 160 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 160 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 160 G C 0.166 175.078 174.900 0.020 0.000 0.977 160 G CA 0.425 45.532 45.100 0.011 0.000 0.641 160 G HN 1.259 nan 8.290 nan 0.000 0.533 161 T N -3.766 110.807 114.554 0.032 0.000 2.887 161 T HA 0.731 5.081 4.350 -0.000 0.000 0.292 161 T C -1.674 173.012 174.700 -0.023 0.000 1.087 161 T CA -0.900 61.206 62.100 0.009 0.000 1.009 161 T CB 2.687 71.568 68.868 0.022 0.000 1.203 161 T HN -0.143 nan 8.240 nan 0.000 0.518 162 P HA 0.104 nan 4.420 nan 0.000 0.221 162 P C 1.456 178.669 177.300 -0.145 0.000 1.145 162 P CA 0.613 63.657 63.100 -0.093 0.000 0.795 162 P CB 0.010 31.639 31.700 -0.118 0.000 0.775 163 L N -1.550 119.542 121.223 -0.218 0.000 2.465 163 L HA -0.005 4.335 4.340 -0.000 0.000 0.224 163 L C 2.111 178.962 176.870 -0.031 0.000 1.145 163 L CA 0.549 55.193 54.840 -0.328 0.000 0.834 163 L CB -0.558 40.996 42.059 -0.842 0.000 0.944 163 L HN -0.015 nan 8.230 nan 0.000 0.451 164 A N -0.938 121.919 122.820 0.061 0.000 2.067 164 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 164 A C 1.118 178.740 177.584 0.064 0.000 1.156 164 A CA 0.236 52.352 52.037 0.132 0.000 0.683 164 A CB -0.149 18.906 19.000 0.093 0.000 0.808 164 A HN 0.377 nan 8.150 nan 0.000 0.455 165 Q N 1.087 120.885 119.800 -0.002 0.000 2.392 165 Q HA 0.331 4.671 4.340 -0.000 0.000 0.262 165 Q C 0.446 176.411 176.000 -0.058 0.000 1.003 165 Q CA 0.059 55.846 55.803 -0.027 0.000 0.888 165 Q CB 0.752 29.466 28.738 -0.040 0.000 1.260 165 Q HN 0.588 nan 8.270 nan 0.000 0.435 166 S N 0.277 115.940 115.700 -0.062 0.000 2.645 166 S HA 0.186 4.656 4.470 -0.000 0.000 0.266 166 S C 0.962 175.485 174.600 -0.127 0.000 1.258 166 S CA -0.889 57.248 58.200 -0.106 0.000 0.990 166 S CB 0.990 64.129 63.200 -0.102 0.000 0.967 166 S HN 0.431 nan 8.310 nan 0.000 0.556 167 V N 1.348 121.160 119.914 -0.169 0.000 2.407 167 V HA -0.059 4.061 4.120 -0.000 0.000 0.245 167 V C 2.478 178.430 176.094 -0.237 0.000 1.041 167 V CA 1.908 64.113 62.300 -0.159 0.000 1.040 167 V CB -1.245 30.488 31.823 -0.150 0.000 0.671 167 V HN 0.849 nan 8.190 nan 0.000 0.455 168 E N 0.519 120.466 120.200 -0.421 0.000 2.150 168 E HA 0.219 4.569 4.350 -0.000 0.000 0.193 168 E C 1.167 177.669 176.600 -0.163 0.000 0.985 168 E CA 0.860 56.943 56.400 -0.528 0.000 0.814 168 E CB -0.366 29.001 29.700 -0.555 0.000 0.752 168 E HN 0.656 nan 8.360 nan 0.000 0.466 169 G N 0.661 109.391 108.800 -0.117 0.000 2.699 169 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.686 169 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.686 169 G C -2.639 172.239 174.900 -0.037 0.000 1.301 169 G CA -0.584 44.487 45.100 -0.048 0.000 0.816 169 G HN 0.034 nan 8.290 nan 0.000 0.595 170 P HA 0.253 nan 4.420 nan 0.000 0.275 170 P C 1.281 178.581 177.300 0.000 0.000 1.228 170 P CA 0.460 63.554 63.100 -0.009 0.000 0.786 170 P CB 1.367 33.065 31.700 -0.004 0.000 0.927 171 S N 1.175 116.875 115.700 -0.000 0.000 2.402 171 S HA -0.238 4.232 4.470 -0.000 0.000 0.233 171 S C 1.718 176.327 174.600 0.016 0.000 1.030 171 S CA 1.461 59.665 58.200 0.006 0.000 1.003 171 S CB -0.814 62.388 63.200 0.004 0.000 0.813 171 S HN 0.445 nan 8.310 nan 0.000 0.477 172 E N 2.077 122.284 120.200 0.013 0.000 2.106 172 E HA -0.031 4.319 4.350 -0.000 0.000 0.192 172 E C 1.817 178.430 176.600 0.022 0.000 0.984 172 E CA 1.154 57.563 56.400 0.015 0.000 0.806 172 E CB -0.573 29.132 29.700 0.008 0.000 0.750 172 E HN 0.567 nan 8.360 nan 0.000 0.458 173 N N -0.662 118.053 118.700 0.025 0.000 2.142 173 N HA -0.109 4.631 4.740 -0.000 0.000 0.186 173 N C 1.707 177.261 175.510 0.073 0.000 1.023 173 N CA 1.204 54.274 53.050 0.033 0.000 0.852 173 N CB -0.297 38.206 38.487 0.028 0.000 0.998 173 N HN 0.033 nan 8.380 nan 0.000 0.424 174 V N 1.123 121.091 119.914 0.091 0.000 2.469 174 V HA -0.192 3.928 4.120 -0.000 0.000 0.251 174 V C 2.135 178.328 176.094 0.165 0.000 1.064 174 V CA 1.504 63.900 62.300 0.159 0.000 1.066 174 V CB -0.360 31.499 31.823 0.060 0.000 0.667 174 V HN 0.309 nan 8.190 nan 0.000 0.461 175 R N -0.101 120.449 120.500 0.084 0.000 2.119 175 R HA -0.033 4.307 4.340 -0.000 0.000 0.222 175 R C 2.219 178.548 176.300 0.048 0.000 1.088 175 R CA 0.971 57.109 56.100 0.064 0.000 0.984 175 R CB -0.121 30.200 30.300 0.035 0.000 0.884 175 R HN 0.494 nan 8.270 nan 0.000 0.447 176 K N 0.201 120.620 120.400 0.032 0.000 2.308 176 K HA 0.154 4.474 4.320 -0.000 0.000 0.197 176 K C 0.409 176.989 176.600 -0.034 0.000 1.049 176 K CA -0.101 56.187 56.287 0.001 0.000 0.991 176 K CB 0.259 32.758 32.500 -0.002 0.000 0.836 176 K HN 0.004 nan 8.250 nan 0.000 0.500 177 L N 3.137 124.332 121.223 -0.046 0.000 2.678 177 L HA -0.106 4.234 4.340 -0.000 0.000 0.285 177 L C 0.630 177.363 176.870 -0.228 0.000 1.233 177 L CA -0.015 54.735 54.840 -0.149 0.000 0.920 177 L CB 0.073 42.000 42.059 -0.220 0.000 1.176 177 L HN 0.225 nan 8.230 nan 0.000 0.495 178 S N 3.554 119.139 115.700 -0.191 0.000 2.681 178 S HA 0.382 4.852 4.470 -0.000 0.000 0.299 178 S C 0.838 175.314 174.600 -0.206 0.000 1.113 178 S CA -0.897 57.199 58.200 -0.173 0.000 1.013 178 S CB 1.843 64.983 63.200 -0.100 0.000 1.076 178 S HN 0.691 nan 8.310 nan 0.000 0.534 179 R N 0.438 120.837 120.500 -0.169 0.000 2.105 179 R HA -0.104 4.236 4.340 -0.000 0.000 0.239 179 R C 2.197 178.433 176.300 -0.108 0.000 1.135 179 R CA 1.647 57.658 56.100 -0.148 0.000 0.967 179 R CB -1.060 29.180 30.300 -0.101 0.000 0.861 179 R HN 0.838 nan 8.270 nan 0.000 0.442 180 A N 1.071 123.841 122.820 -0.084 0.000 1.933 180 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 180 A C 1.604 179.160 177.584 -0.047 0.000 1.175 180 A CA 1.799 53.802 52.037 -0.056 0.000 0.628 180 A CB -0.421 18.553 19.000 -0.044 0.000 0.814 180 A HN 0.419 nan 8.150 nan 0.000 0.444 181 D N 0.280 120.642 120.400 -0.063 0.000 2.117 181 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 181 D C 2.017 178.310 176.300 -0.012 0.000 0.987 181 D CA 1.170 55.148 54.000 -0.037 0.000 0.829 181 D CB -0.359 40.399 40.800 -0.070 0.000 0.961 181 D HN 0.470 nan 8.370 nan 0.000 0.460 182 L N 0.984 122.161 121.223 -0.077 0.000 2.046 182 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 182 L C 2.787 179.666 176.870 0.015 0.000 1.077 182 L CA 1.675 56.487 54.840 -0.047 0.000 0.747 182 L CB -1.090 40.882 42.059 -0.145 0.000 0.896 182 L HN 0.152 nan 8.230 nan 0.000 0.432 183 T N -3.339 111.198 114.554 -0.029 0.000 2.821 183 T HA -0.165 4.184 4.350 -0.000 0.000 0.267 183 T C 1.636 176.324 174.700 -0.021 0.000 1.046 183 T CA 1.044 63.122 62.100 -0.037 0.000 1.139 183 T CB -0.219 68.621 68.868 -0.045 0.000 0.871 183 T HN 0.321 nan 8.240 nan 0.000 0.454 184 E N 0.091 120.294 120.200 0.006 0.000 2.051 184 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 184 E C 1.881 178.501 176.600 0.033 0.000 0.991 184 E CA 1.326 57.731 56.400 0.010 0.000 0.799 184 E CB -0.327 29.387 29.700 0.023 0.000 0.748 184 E HN 0.683 nan 8.360 nan 0.000 0.449 185 Y N 1.368 121.663 120.300 -0.010 0.000 2.097 185 Y HA -0.256 4.294 4.550 -0.000 0.000 0.282 185 Y C 1.948 177.880 175.900 0.054 0.000 1.152 185 Y CA 1.632 59.783 58.100 0.084 0.000 1.136 185 Y CB -0.346 38.157 38.460 0.071 0.000 0.975 185 Y HN -0.042 nan 8.280 nan 0.000 0.498 186 L N -0.738 120.406 121.223 -0.132 0.000 2.046 186 L HA -0.259 4.081 4.340 -0.000 0.000 0.208 186 L C 2.626 179.345 176.870 -0.252 0.000 1.077 186 L CA 1.550 56.138 54.840 -0.420 0.000 0.747 186 L CB -0.801 41.018 42.059 -0.401 0.000 0.896 186 L HN 0.178 nan 8.230 nan 0.000 0.432 187 S N -0.427 115.182 115.700 -0.151 0.000 2.359 187 S HA -0.190 4.280 4.470 -0.000 0.000 0.224 187 S C 2.060 176.577 174.600 -0.139 0.000 1.035 187 S CA 1.358 59.495 58.200 -0.105 0.000 1.018 187 S CB -0.213 62.941 63.200 -0.077 0.000 0.876 187 S HN 0.362 nan 8.310 nan 0.000 0.448 188 R N -0.385 119.973 120.500 -0.236 0.000 2.148 188 R HA 0.040 4.380 4.340 -0.000 0.000 0.223 188 R C 1.866 177.856 176.300 -0.517 0.000 1.088 188 R CA 0.957 56.830 56.100 -0.378 0.000 0.985 188 R CB -0.141 29.855 30.300 -0.506 0.000 0.880 188 R HN 0.520 nan 8.270 nan 0.000 0.451 189 H N -1.838 117.107 119.070 -0.208 0.000 2.557 189 H HA 0.076 4.632 4.556 -0.000 0.000 0.281 189 H C 0.061 175.429 175.328 0.067 0.000 0.990 189 H CA 0.333 56.279 56.048 -0.171 0.000 1.278 189 H CB 0.346 29.853 29.762 -0.426 0.000 1.451 189 H HN 0.023 nan 8.280 nan 0.000 0.516 190 Y N 3.131 123.383 120.300 -0.081 0.000 2.570 190 Y HA 0.151 4.701 4.550 -0.000 0.000 0.336 190 Y C 0.301 176.195 175.900 -0.010 0.000 1.284 190 Y CA -0.545 57.542 58.100 -0.021 0.000 1.761 190 Y CB -0.377 38.087 38.460 0.006 0.000 1.724 190 Y HN -0.173 nan 8.280 nan 0.000 0.455 191 K N 0.136 120.590 120.400 0.091 0.000 2.259 191 K HA 0.578 4.898 4.320 -0.000 0.000 0.252 191 K C 0.911 177.536 176.600 0.041 0.000 0.936 191 K CA -0.370 55.950 56.287 0.055 0.000 0.810 191 K CB 1.965 34.479 32.500 0.023 0.000 1.143 191 K HN 0.351 nan 8.250 nan 0.000 0.427 192 A N 3.710 126.561 122.820 0.051 0.000 1.915 192 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 192 A C -0.797 176.798 177.584 0.019 0.000 1.198 192 A CA 1.842 53.905 52.037 0.044 0.000 0.647 192 A CB -1.368 17.665 19.000 0.054 0.000 0.825 192 A HN 0.553 nan 8.150 nan 0.000 0.456 193 P HA -0.053 nan 4.420 nan 0.000 0.234 193 P C 0.739 178.047 177.300 0.013 0.000 1.167 193 P CA 0.744 63.853 63.100 0.016 0.000 0.763 193 P CB 0.072 31.784 31.700 0.020 0.000 0.835 194 R N -1.704 118.800 120.500 0.006 0.000 2.509 194 R HA 0.377 4.716 4.340 -0.000 0.000 0.300 194 R C 0.453 176.742 176.300 -0.019 0.000 0.985 194 R CA 0.099 56.199 56.100 0.000 0.000 1.092 194 R CB 0.131 30.424 30.300 -0.010 0.000 1.237 194 R HN 0.299 nan 8.270 nan 0.000 0.546 195 M N 0.475 120.062 119.600 -0.022 0.000 2.662 195 M HA 0.437 4.917 4.480 -0.000 0.000 0.310 195 M C -0.949 175.336 176.300 -0.025 0.000 1.204 195 M CA -1.012 54.268 55.300 -0.033 0.000 0.891 195 M CB 3.184 35.750 32.600 -0.055 0.000 1.732 195 M HN -0.312 nan 8.290 nan 0.000 0.467 196 V N 2.550 122.465 119.914 0.002 0.000 2.569 196 V HA 0.395 4.515 4.120 -0.000 0.000 0.301 196 V C -1.256 174.850 176.094 0.020 0.000 1.044 196 V CA -0.750 61.551 62.300 0.000 0.000 0.874 196 V CB 1.957 33.788 31.823 0.013 0.000 1.002 196 V HN 0.673 nan 8.190 nan 0.000 0.424 197 L N 5.319 126.495 121.223 -0.078 0.000 2.261 197 L HA 0.856 5.196 4.340 -0.000 0.000 0.289 197 L C 0.268 177.144 176.870 0.010 0.000 1.059 197 L CA 0.303 55.088 54.840 -0.091 0.000 0.816 197 L CB 0.660 42.539 42.059 -0.301 0.000 1.191 197 L HN 0.794 nan 8.230 nan 0.000 0.431 198 A N 4.491 127.378 122.820 0.112 0.000 2.355 198 A HA 0.997 5.317 4.320 -0.000 0.000 0.324 198 A C -0.866 176.772 177.584 0.090 0.000 1.117 198 A CA -0.037 52.031 52.037 0.051 0.000 0.785 198 A CB 1.491 20.434 19.000 -0.095 0.000 1.254 198 A HN 1.180 nan 8.150 nan 0.000 0.453 199 A N 0.197 123.042 122.820 0.042 0.000 2.547 199 A HA 0.876 5.196 4.320 -0.000 0.000 0.297 199 A C -0.609 176.990 177.584 0.025 0.000 1.056 199 A CA 0.122 52.193 52.037 0.057 0.000 0.688 199 A CB 1.331 20.371 19.000 0.067 0.000 1.282 199 A HN 2.501 nan 8.150 nan 0.000 0.400 200 A N 0.716 123.549 122.820 0.023 0.000 2.398 200 A HA 1.015 5.335 4.320 -0.000 0.000 0.301 200 A C 0.205 177.799 177.584 0.017 0.000 1.041 200 A CA 0.249 52.289 52.037 0.005 0.000 0.711 200 A CB 1.172 20.157 19.000 -0.024 0.000 1.240 200 A HN 2.871 nan 8.150 nan 0.000 0.420 201 G N 0.103 108.912 108.800 0.015 0.000 2.278 201 G HA2 0.481 4.441 3.960 -0.000 0.000 0.265 201 G HA3 0.481 4.441 3.960 -0.000 0.000 0.265 201 G C 0.196 175.108 174.900 0.021 0.000 1.329 201 G CA 0.017 45.127 45.100 0.017 0.000 1.017 201 G HN 1.769 nan 8.290 nan 0.000 0.472 202 G N 0.583 109.396 108.800 0.021 0.000 2.821 202 G HA2 0.680 4.640 3.960 -0.000 0.000 0.289 202 G HA3 0.680 4.640 3.960 -0.000 0.000 0.289 202 G C -0.013 174.903 174.900 0.026 0.000 0.771 202 G CA 1.078 46.190 45.100 0.021 0.000 1.908 202 G HN 1.730 nan 8.290 nan 0.000 0.539 203 L N -2.044 119.198 121.223 0.030 0.000 2.671 203 L HA 0.766 5.106 4.340 -0.000 0.000 0.259 203 L C -0.842 176.053 176.870 0.043 0.000 1.021 203 L CA -1.277 53.584 54.840 0.035 0.000 0.871 203 L CB 1.516 43.599 42.059 0.040 0.000 1.472 203 L HN 0.123 nan 8.230 nan 0.000 0.410 204 E N -0.542 119.685 120.200 0.045 0.000 2.195 204 E HA 0.220 4.570 4.350 -0.000 0.000 0.271 204 E C -0.432 176.216 176.600 0.080 0.000 0.923 204 E CA -0.809 55.628 56.400 0.061 0.000 0.790 204 E CB 2.150 31.878 29.700 0.046 0.000 1.155 204 E HN 0.823 nan 8.360 nan 0.000 0.402 205 H N 3.759 122.833 119.070 0.008 0.000 2.387 205 H HA -0.154 4.402 4.556 -0.000 0.000 0.299 205 H C 2.149 177.484 175.328 0.012 0.000 1.099 205 H CA 2.557 58.609 56.048 0.006 0.000 1.315 205 H CB 0.297 30.058 29.762 -0.001 0.000 1.380 205 H HN 0.534 nan 8.280 nan 0.000 0.513 206 R N 0.107 120.605 120.500 -0.003 0.000 2.081 206 R HA -0.181 4.159 4.340 -0.000 0.000 0.235 206 R C 2.383 178.642 176.300 -0.068 0.000 1.131 206 R CA 1.858 57.926 56.100 -0.053 0.000 0.960 206 R CB -0.596 29.712 30.300 0.012 0.000 0.856 206 R HN 0.483 nan 8.270 nan 0.000 0.436 207 Q N 0.785 120.567 119.800 -0.029 0.000 2.119 207 Q HA -0.130 4.210 4.340 -0.000 0.000 0.201 207 Q C 2.162 178.149 176.000 -0.022 0.000 0.972 207 Q CA 1.139 56.935 55.803 -0.012 0.000 0.847 207 Q CB -0.002 28.743 28.738 0.012 0.000 0.903 207 Q HN 0.387 nan 8.270 nan 0.000 0.433 208 L N 0.786 121.978 121.223 -0.053 0.000 2.012 208 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 208 L C 2.193 179.010 176.870 -0.088 0.000 1.073 208 L CA 1.571 56.380 54.840 -0.053 0.000 0.748 208 L CB -0.861 41.162 42.059 -0.061 0.000 0.891 208 L HN 0.391 nan 8.230 nan 0.000 0.431 209 L N -0.335 120.758 121.223 -0.217 0.000 2.046 209 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 209 L C 2.049 178.882 176.870 -0.061 0.000 1.077 209 L CA 1.917 56.647 54.840 -0.184 0.000 0.747 209 L CB -1.098 40.788 42.059 -0.288 0.000 0.896 209 L HN 0.335 nan 8.230 nan 0.000 0.432 210 D N -0.551 119.823 120.400 -0.044 0.000 2.144 210 D HA -0.173 4.467 4.640 -0.000 0.000 0.199 210 D C 2.325 178.647 176.300 0.037 0.000 0.984 210 D CA 1.465 55.462 54.000 -0.006 0.000 0.834 210 D CB -0.169 40.629 40.800 -0.005 0.000 0.955 210 D HN 0.376 nan 8.370 nan 0.000 0.465 211 L N 0.455 121.726 121.223 0.079 0.000 2.141 211 L HA -0.088 4.252 4.340 -0.000 0.000 0.209 211 L C 2.472 179.512 176.870 0.283 0.000 1.094 211 L CA 0.812 55.776 54.840 0.205 0.000 0.763 211 L CB -0.332 41.851 42.059 0.207 0.000 0.908 211 L HN -0.028 nan 8.230 nan 0.000 0.437 212 A N -0.224 122.707 122.820 0.185 0.000 1.858 212 A HA -0.257 4.063 4.320 -0.000 0.000 0.216 212 A C 2.216 179.931 177.584 0.218 0.000 1.190 212 A CA 1.559 53.733 52.037 0.229 0.000 0.617 212 A CB -0.529 18.498 19.000 0.045 0.000 0.827 212 A HN 0.405 nan 8.150 nan 0.000 0.443 213 Q N -0.702 119.155 119.800 0.096 0.000 2.096 213 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 213 Q C 2.221 178.232 176.000 0.019 0.000 0.982 213 Q CA 2.042 57.877 55.803 0.054 0.000 0.850 213 Q CB -0.187 28.560 28.738 0.015 0.000 0.901 213 Q HN 0.716 nan 8.270 nan 0.000 0.422 214 K N -0.432 119.949 120.400 -0.031 0.000 2.057 214 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 214 K C 1.564 177.950 176.600 -0.358 0.000 1.049 214 K CA 1.380 57.534 56.287 -0.221 0.000 0.931 214 K CB 0.125 32.427 32.500 -0.331 0.000 0.714 214 K HN 0.361 nan 8.250 nan 0.000 0.440 215 H N -2.274 116.823 119.070 0.046 0.000 2.750 215 H HA 0.083 4.639 4.556 -0.000 0.000 0.263 215 H C 0.616 175.807 175.328 -0.229 0.000 0.964 215 H CA 0.447 56.440 56.048 -0.092 0.000 1.205 215 H CB 0.535 30.208 29.762 -0.149 0.000 1.454 215 H HN 0.158 nan 8.280 nan 0.000 0.503 216 F N 0.187 120.194 119.950 0.095 0.000 2.661 216 F HA 0.205 4.732 4.527 -0.000 0.000 0.306 216 F C 2.088 177.907 175.800 0.031 0.000 1.094 216 F CA -0.065 57.972 58.000 0.062 0.000 1.254 216 F CB 0.621 39.657 39.000 0.060 0.000 1.040 216 F HN -0.107 nan 8.300 nan 0.000 0.562 217 S N 0.279 116.066 115.700 0.144 0.000 2.383 217 S HA -0.166 4.304 4.470 -0.000 0.000 0.229 217 S C 2.369 177.005 174.600 0.060 0.000 1.030 217 S CA 1.541 59.791 58.200 0.083 0.000 1.002 217 S CB -0.672 62.548 63.200 0.035 0.000 0.829 217 S HN 0.519 nan 8.310 nan 0.000 0.467 218 G N 0.544 109.367 108.800 0.038 0.000 2.848 218 G HA2 0.119 4.079 3.960 -0.000 0.000 0.208 218 G HA3 0.119 4.079 3.960 -0.000 0.000 0.208 218 G C 0.271 175.195 174.900 0.040 0.000 1.152 218 G CA -0.240 44.874 45.100 0.023 0.000 0.789 218 G HN 0.330 nan 8.290 nan 0.000 0.531 219 L N 1.767 123.038 121.223 0.080 0.000 2.462 219 L HA 0.313 4.653 4.340 -0.000 0.000 0.272 219 L C 0.902 177.818 176.870 0.078 0.000 1.166 219 L CA -0.342 54.561 54.840 0.105 0.000 0.880 219 L CB 0.843 43.024 42.059 0.203 0.000 1.142 219 L HN -0.004 nan 8.230 nan 0.000 0.473 220 S N 3.091 118.828 115.700 0.062 0.000 2.546 220 S HA 0.273 4.743 4.470 -0.000 0.000 0.290 220 S C 1.049 175.674 174.600 0.043 0.000 1.290 220 S CA 0.222 58.448 58.200 0.043 0.000 1.069 220 S CB 0.275 63.494 63.200 0.032 0.000 0.846 220 S HN 0.906 nan 8.310 nan 0.000 0.495 221 G N 3.047 111.866 108.800 0.032 0.000 3.453 221 G HA2 0.360 4.320 3.960 -0.000 0.000 0.263 221 G HA3 0.360 4.320 3.960 -0.000 0.000 0.263 221 G C -0.319 174.592 174.900 0.018 0.000 1.060 221 G CA -0.240 44.876 45.100 0.028 0.000 0.793 221 G HN 0.679 nan 8.290 nan 0.000 0.532 222 T N -1.274 113.288 114.554 0.013 0.000 3.548 222 T HA 0.372 4.722 4.350 -0.000 0.000 0.329 222 T C 0.542 175.240 174.700 -0.003 0.000 0.960 222 T CA -0.099 62.004 62.100 0.005 0.000 1.041 222 T CB 0.256 69.128 68.868 0.006 0.000 1.065 222 T HN 0.268 nan 8.240 nan 0.000 0.459 223 Y N 2.130 122.423 120.300 -0.012 0.000 2.243 223 Y HA 0.316 4.866 4.550 -0.000 0.000 0.293 223 Y C 1.198 177.086 175.900 -0.019 0.000 1.124 223 Y CA 1.832 59.917 58.100 -0.025 0.000 1.159 223 Y CB -0.336 38.096 38.460 -0.047 0.000 1.008 223 Y HN 0.952 nan 8.280 nan 0.000 0.527 224 D N -3.760 116.632 120.400 -0.013 0.000 3.710 224 D HA 0.126 4.766 4.640 -0.000 0.000 0.340 224 D C 0.150 176.447 176.300 -0.005 0.000 1.548 224 D CA 0.522 54.517 54.000 -0.008 0.000 0.837 224 D CB -0.301 40.493 40.800 -0.010 0.000 1.347 224 D HN 0.713 nan 8.370 nan 0.000 0.499 225 E N -0.398 119.801 120.200 -0.002 0.000 2.490 225 E HA 0.113 4.463 4.350 -0.000 0.000 0.209 225 E C 1.098 177.699 176.600 0.002 0.000 0.971 225 E CA 0.818 57.220 56.400 0.002 0.000 0.988 225 E CB -0.242 29.462 29.700 0.005 0.000 1.029 225 E HN 0.470 nan 8.360 nan 0.000 0.496 226 D N -0.662 119.737 120.400 -0.002 0.000 2.348 226 D HA 0.179 4.819 4.640 -0.000 0.000 0.211 226 D C 1.784 178.080 176.300 -0.006 0.000 0.998 226 D CA 1.151 55.150 54.000 -0.002 0.000 0.873 226 D CB 0.440 41.238 40.800 -0.004 0.000 0.925 226 D HN 0.404 nan 8.370 nan 0.000 0.524 227 A N 0.058 122.869 122.820 -0.016 0.000 1.944 227 A HA 0.133 4.453 4.320 -0.000 0.000 0.209 227 A C 1.180 178.748 177.584 -0.026 0.000 1.328 227 A CA 0.147 52.164 52.037 -0.033 0.000 0.693 227 A CB -0.403 18.560 19.000 -0.062 0.000 0.994 227 A HN 0.019 nan 8.150 nan 0.000 0.485 228 V N 3.054 122.958 119.914 -0.018 0.000 5.605 228 V HA -0.115 4.005 4.120 -0.000 0.000 0.135 228 V C -2.052 174.064 176.094 0.036 0.000 0.768 228 V CA 0.363 62.666 62.300 0.006 0.000 0.541 228 V CB -1.905 29.932 31.823 0.022 0.000 0.237 228 V HN 0.545 nan 8.190 nan 0.000 0.328 229 P HA 0.091 nan 4.420 nan 0.000 0.261 229 P C -0.040 177.391 177.300 0.217 0.000 1.203 229 P CA 0.634 63.818 63.100 0.141 0.000 0.767 229 P CB 0.826 32.633 31.700 0.180 0.000 0.785 230 T N 4.148 118.807 114.554 0.175 0.000 2.824 230 T HA 0.453 4.803 4.350 -0.000 0.000 0.282 230 T C -0.164 174.597 174.700 0.102 0.000 0.993 230 T CA -0.819 61.371 62.100 0.149 0.000 0.967 230 T CB 0.379 69.304 68.868 0.096 0.000 0.960 230 T HN 0.146 nan 8.240 nan 0.000 0.441 231 L N 4.694 125.954 121.223 0.061 0.000 2.367 231 L HA 0.426 4.766 4.340 -0.000 0.000 0.275 231 L C 1.018 177.879 176.870 -0.015 0.000 1.129 231 L CA -0.634 54.177 54.840 -0.048 0.000 0.839 231 L CB 1.083 43.055 42.059 -0.146 0.000 1.133 231 L HN 0.754 nan 8.230 nan 0.000 0.453 232 S N 2.723 118.407 115.700 -0.026 0.000 2.654 232 S HA 0.669 5.139 4.470 -0.000 0.000 0.283 232 S C -2.398 172.193 174.600 -0.014 0.000 1.180 232 S CA -1.429 56.769 58.200 -0.003 0.000 1.021 232 S CB 1.130 64.332 63.200 0.004 0.000 1.018 232 S HN 0.345 nan 8.310 nan 0.000 0.532 233 P HA 0.338 nan 4.420 nan 0.000 0.272 233 P C -1.084 176.224 177.300 0.013 0.000 1.223 233 P CA -0.530 62.583 63.100 0.022 0.000 0.784 233 P CB 0.240 31.972 31.700 0.053 0.000 0.923 234 C N 2.490 121.796 119.300 0.011 0.000 2.281 234 C HA 0.381 4.841 4.460 -0.000 0.000 0.323 234 C C 0.711 175.818 174.990 0.194 0.000 1.270 234 C CA -0.641 58.394 59.018 0.028 0.000 1.559 234 C CB -0.191 27.455 27.740 -0.157 0.000 2.239 234 C HN 0.593 nan 8.230 nan 0.000 0.488 235 R N 2.218 122.830 120.500 0.188 0.000 2.585 235 R HA 0.180 4.520 4.340 -0.000 0.000 0.275 235 R C -0.795 175.706 176.300 0.336 0.000 1.018 235 R CA 0.161 56.394 56.100 0.221 0.000 1.072 235 R CB 0.333 30.711 30.300 0.130 0.000 0.953 235 R HN 0.686 nan 8.270 nan 0.000 0.419 236 F N 2.753 122.795 119.950 0.154 0.000 2.422 236 F HA 0.354 4.881 4.527 -0.000 0.000 0.333 236 F C -0.866 174.919 175.800 -0.024 0.000 1.095 236 F CA -0.179 57.835 58.000 0.024 0.000 1.038 236 F CB 1.918 40.914 39.000 -0.006 0.000 1.156 236 F HN 0.395 nan 8.300 nan 0.000 0.483 237 T N 4.473 118.689 114.554 -0.564 0.000 2.840 237 T HA 0.449 4.799 4.350 -0.000 0.000 0.287 237 T C -0.025 174.426 174.700 -0.415 0.000 0.991 237 T CA -0.569 61.351 62.100 -0.301 0.000 0.964 237 T CB 1.211 69.940 68.868 -0.233 0.000 0.954 237 T HN 0.945 nan 8.240 nan 0.000 0.438 238 G N 2.641 111.424 108.800 -0.029 0.000 2.335 238 G HA2 0.476 4.436 3.960 -0.000 0.000 0.268 238 G HA3 0.476 4.436 3.960 -0.000 0.000 0.268 238 G C 0.079 174.873 174.900 -0.177 0.000 1.228 238 G CA -0.150 44.999 45.100 0.080 0.000 0.968 238 G HN 0.909 nan 8.290 nan 0.000 0.459 239 S N 1.173 116.741 115.700 -0.219 0.000 2.703 239 S HA 0.687 5.157 4.470 -0.000 0.000 0.273 239 S C -1.095 173.383 174.600 -0.202 0.000 1.178 239 S CA -0.963 57.018 58.200 -0.365 0.000 0.838 239 S CB 2.036 65.066 63.200 -0.284 0.000 1.178 239 S HN 0.815 nan 8.310 nan 0.000 0.494 240 Q N -0.101 119.587 119.800 -0.187 0.000 2.309 240 Q HA 0.732 5.072 4.340 -0.000 0.000 0.273 240 Q C -2.120 173.843 176.000 -0.062 0.000 1.040 240 Q CA -0.723 55.062 55.803 -0.030 0.000 0.834 240 Q CB 2.054 30.848 28.738 0.093 0.000 1.345 240 Q HN 0.834 nan 8.270 nan 0.000 0.414 241 I N 3.378 123.925 120.570 -0.039 0.000 2.478 241 I HA 0.529 4.699 4.170 -0.000 0.000 0.287 241 I C -1.617 174.487 176.117 -0.021 0.000 1.042 241 I CA -0.623 60.623 61.300 -0.090 0.000 1.067 241 I CB 1.052 38.942 38.000 -0.182 0.000 1.233 241 I HN 0.764 nan 8.210 nan 0.000 0.431 242 C N 6.083 125.378 119.300 -0.009 0.000 2.316 242 C HA 0.359 4.818 4.460 -0.000 0.000 0.324 242 C C -0.129 174.939 174.990 0.129 0.000 1.226 242 C CA -0.507 58.562 59.018 0.084 0.000 1.450 242 C CB 0.071 27.860 27.740 0.081 0.000 2.123 242 C HN 0.705 nan 8.230 nan 0.000 0.454 243 H N 2.864 122.016 119.070 0.137 0.000 2.690 243 H HA 0.399 4.955 4.556 -0.000 0.000 0.280 243 H C 0.394 175.907 175.328 0.307 0.000 1.138 243 H CA -0.512 55.660 56.048 0.207 0.000 1.241 243 H CB 0.184 30.125 29.762 0.299 0.000 1.394 243 H HN 0.655 nan 8.280 nan 0.000 0.489 244 R N 3.330 124.078 120.500 0.413 0.000 2.347 244 R HA 0.082 4.422 4.340 -0.000 0.000 0.304 244 R C -0.672 175.794 176.300 0.277 0.000 1.072 244 R CA -0.047 56.217 56.100 0.272 0.000 0.980 244 R CB 0.527 30.922 30.300 0.159 0.000 0.986 244 R HN 0.569 nan 8.270 nan 0.000 0.448 245 E N 3.917 124.191 120.200 0.122 0.000 2.908 245 E HA 0.073 4.423 4.350 -0.000 0.000 0.291 245 E C -0.892 175.680 176.600 -0.047 0.000 1.154 245 E CA -0.281 56.140 56.400 0.035 0.000 0.784 245 E CB 0.834 30.488 29.700 -0.078 0.000 1.500 245 E HN 0.664 nan 8.360 nan 0.000 0.382 246 D N 1.047 121.438 120.400 -0.015 0.000 2.384 246 D HA -0.062 4.578 4.640 -0.000 0.000 0.222 246 D C 1.575 177.832 176.300 -0.072 0.000 0.976 246 D CA 0.848 54.819 54.000 -0.048 0.000 0.915 246 D CB 0.150 40.928 40.800 -0.035 0.000 0.896 246 D HN 0.570 nan 8.370 nan 0.000 0.523 247 G N -0.256 108.506 108.800 -0.062 0.000 2.572 247 G HA2 0.024 3.984 3.960 -0.000 0.000 0.216 247 G HA3 0.024 3.984 3.960 -0.000 0.000 0.216 247 G C 0.683 175.531 174.900 -0.088 0.000 1.133 247 G CA -0.115 44.948 45.100 -0.062 0.000 0.791 247 G HN 0.213 nan 8.290 nan 0.000 0.538 248 L N 1.286 122.429 121.223 -0.133 0.000 2.326 248 L HA 0.256 4.596 4.340 -0.000 0.000 0.278 248 L C -0.833 175.972 176.870 -0.108 0.000 1.092 248 L CA -1.849 52.898 54.840 -0.155 0.000 0.810 248 L CB 1.725 43.604 42.059 -0.300 0.000 1.153 248 L HN -0.058 nan 8.230 nan 0.000 0.439 249 P HA -0.062 nan 4.420 nan 0.000 0.220 249 P C 0.057 177.356 177.300 -0.002 0.000 1.148 249 P CA 1.183 64.262 63.100 -0.035 0.000 0.803 249 P CB 0.556 32.246 31.700 -0.016 0.000 0.782 250 L N -1.224 120.007 121.223 0.013 0.000 2.371 250 L HA 0.667 5.007 4.340 -0.000 0.000 0.262 250 L C -0.147 176.768 176.870 0.074 0.000 1.006 250 L CA -1.440 53.434 54.840 0.056 0.000 0.818 250 L CB 2.134 44.236 42.059 0.071 0.000 1.354 250 L HN -0.240 nan 8.230 nan 0.000 0.415 251 A N 0.635 123.505 122.820 0.083 0.000 2.310 251 A HA 0.573 4.893 4.320 -0.000 0.000 0.299 251 A C -0.886 176.749 177.584 0.085 0.000 1.147 251 A CA -0.299 51.792 52.037 0.092 0.000 0.818 251 A CB 0.343 19.401 19.000 0.097 0.000 1.096 251 A HN 0.737 nan 8.150 nan 0.000 0.495 252 H N 0.754 119.821 119.070 -0.005 0.000 2.489 252 H HA 0.562 5.118 4.556 -0.000 0.000 0.343 252 H C -1.297 173.967 175.328 -0.107 0.000 1.086 252 H CA -0.399 55.638 56.048 -0.018 0.000 1.198 252 H CB 1.924 31.788 29.762 0.169 0.000 1.490 252 H HN 0.397 nan 8.280 nan 0.000 0.504 253 V N 2.045 121.754 119.914 -0.341 0.000 2.686 253 V HA 0.551 4.671 4.120 -0.000 0.000 0.306 253 V C -0.578 175.282 176.094 -0.391 0.000 1.065 253 V CA -0.787 61.246 62.300 -0.446 0.000 0.894 253 V CB 1.754 33.037 31.823 -0.901 0.000 1.004 253 V HN 0.893 nan 8.190 nan 0.000 0.424 254 A N 5.355 128.092 122.820 -0.137 0.000 2.343 254 A HA 0.935 5.255 4.320 -0.000 0.000 0.308 254 A C -1.120 176.512 177.584 0.081 0.000 1.092 254 A CA -0.489 51.537 52.037 -0.020 0.000 0.751 254 A CB 1.295 20.139 19.000 -0.261 0.000 1.203 254 A HN 0.966 nan 8.150 nan 0.000 0.452 255 I N 1.570 122.271 120.570 0.219 0.000 2.647 255 I HA 0.844 5.014 4.170 -0.000 0.000 0.295 255 I C -0.516 175.810 176.117 0.348 0.000 1.078 255 I CA -0.551 60.910 61.300 0.268 0.000 1.048 255 I CB 1.995 40.162 38.000 0.278 0.000 1.239 255 I HN 0.983 nan 8.210 nan 0.000 0.421 256 A N 6.169 129.170 122.820 0.302 0.000 2.612 256 A HA 0.731 5.051 4.320 -0.000 0.000 0.293 256 A C -1.402 176.288 177.584 0.177 0.000 1.075 256 A CA -0.416 51.757 52.037 0.227 0.000 0.680 256 A CB 1.515 20.735 19.000 0.367 0.000 1.279 256 A HN 0.902 nan 8.150 nan 0.000 0.411 257 V N -1.326 118.553 119.914 -0.058 0.000 3.096 257 V HA 0.737 4.857 4.120 -0.000 0.000 0.319 257 V C 0.201 176.017 176.094 -0.463 0.000 1.103 257 V CA -0.796 61.358 62.300 -0.242 0.000 1.016 257 V CB 1.456 33.059 31.823 -0.365 0.000 1.090 257 V HN 1.014 nan 8.190 nan 0.000 0.449 258 E N 0.831 120.436 120.200 -0.991 0.000 2.324 258 E HA 0.451 4.801 4.350 -0.000 0.000 0.271 258 E C 0.295 176.701 176.600 -0.324 0.000 1.028 258 E CA 0.140 56.054 56.400 -0.811 0.000 0.890 258 E CB 0.818 29.897 29.700 -1.036 0.000 1.004 258 E HN 1.092 nan 8.360 nan 0.000 0.431 259 G N 3.999 112.692 108.800 -0.179 0.000 2.502 259 G HA2 0.208 4.168 3.960 -0.000 0.000 0.305 259 G HA3 0.208 4.168 3.960 -0.000 0.000 0.305 259 G C -1.588 173.235 174.900 -0.128 0.000 1.190 259 G CA -1.003 43.954 45.100 -0.239 0.000 0.933 259 G HN 0.510 nan 8.290 nan 0.000 0.503 260 P HA 0.087 nan 4.420 nan 0.000 0.219 260 P C 0.849 178.180 177.300 0.051 0.000 1.150 260 P CA 1.478 64.538 63.100 -0.066 0.000 0.814 260 P CB 0.245 31.767 31.700 -0.297 0.000 0.787 261 G N -1.159 107.638 108.800 -0.006 0.000 2.576 261 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.686 261 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.686 261 G C -0.029 174.943 174.900 0.120 0.000 1.242 261 G CA -0.429 44.702 45.100 0.052 0.000 0.819 261 G HN 0.000 nan 8.290 nan 0.000 0.655 262 W N 0.818 122.195 121.300 0.128 0.000 2.283 262 W HA -0.145 4.515 4.660 -0.000 0.000 0.335 262 W C 2.906 179.615 176.519 0.317 0.000 1.313 262 W CA 3.055 60.498 57.345 0.163 0.000 1.263 262 W CB -0.423 29.074 29.460 0.062 0.000 1.141 262 W HN 1.162 nan 8.180 nan 0.000 0.468 263 A N -1.432 121.730 122.820 0.569 0.000 2.239 263 A HA -0.088 4.232 4.320 -0.000 0.000 0.209 263 A C 0.656 178.431 177.584 0.318 0.000 1.171 263 A CA 0.466 52.786 52.037 0.472 0.000 0.768 263 A CB -0.937 18.264 19.000 0.335 0.000 0.790 263 A HN 0.290 nan 8.150 nan 0.000 0.478 264 H N 0.270 119.476 119.070 0.228 0.000 2.722 264 H HA 0.185 4.741 4.556 -0.000 0.000 0.328 264 H C -1.823 173.584 175.328 0.132 0.000 1.067 264 H CA -1.757 54.381 56.048 0.151 0.000 1.447 264 H CB 1.326 31.163 29.762 0.124 0.000 1.469 264 H HN 0.027 nan 8.280 nan 0.000 0.544 265 P HA -0.132 nan 4.420 nan 0.000 0.218 265 P C 0.925 178.396 177.300 0.285 0.000 1.148 265 P CA 0.987 64.210 63.100 0.204 0.000 0.822 265 P CB 0.432 32.182 31.700 0.084 0.000 0.784 266 D N -1.230 119.457 120.400 0.478 0.000 2.265 266 D HA -0.145 4.495 4.640 -0.000 0.000 0.208 266 D C 1.633 177.952 176.300 0.032 0.000 0.977 266 D CA 0.723 54.831 54.000 0.179 0.000 0.871 266 D CB -0.750 40.039 40.800 -0.018 0.000 0.925 266 D HN 0.173 nan 8.370 nan 0.000 0.485 267 N N 0.217 118.957 118.700 0.066 0.000 2.205 267 N HA -0.117 4.623 4.740 -0.000 0.000 0.186 267 N C 1.915 177.464 175.510 0.066 0.000 1.015 267 N CA 0.477 53.541 53.050 0.023 0.000 0.862 267 N CB -0.010 38.546 38.487 0.115 0.000 0.986 267 N HN 0.145 nan 8.380 nan 0.000 0.429 268 V N 1.537 121.533 119.914 0.137 0.000 2.295 268 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 268 V C 2.496 178.643 176.094 0.088 0.000 1.049 268 V CA 1.855 64.240 62.300 0.142 0.000 1.024 268 V CB -0.911 31.031 31.823 0.198 0.000 0.648 268 V HN 0.276 nan 8.190 nan 0.000 0.447 269 A N -0.378 122.490 122.820 0.079 0.000 1.930 269 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 269 A C 2.212 179.824 177.584 0.047 0.000 1.175 269 A CA 1.541 53.619 52.037 0.068 0.000 0.627 269 A CB -0.511 18.535 19.000 0.077 0.000 0.815 269 A HN 0.504 nan 8.150 nan 0.000 0.443 270 L N -0.730 120.491 121.223 -0.003 0.000 2.083 270 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 270 L C 2.831 179.710 176.870 0.015 0.000 1.083 270 L CA 1.045 55.864 54.840 -0.035 0.000 0.752 270 L CB -0.481 41.462 42.059 -0.193 0.000 0.899 270 L HN 0.411 nan 8.230 nan 0.000 0.433 271 Q N -0.453 119.357 119.800 0.015 0.000 2.119 271 Q HA -0.128 4.212 4.340 -0.000 0.000 0.201 271 Q C 2.428 178.462 176.000 0.056 0.000 0.972 271 Q CA 1.239 57.060 55.803 0.030 0.000 0.847 271 Q CB -0.303 28.441 28.738 0.009 0.000 0.903 271 Q HN 0.392 nan 8.270 nan 0.000 0.433 272 V N 1.223 121.173 119.914 0.060 0.000 2.307 272 V HA -0.240 3.880 4.120 -0.000 0.000 0.245 272 V C 2.416 178.560 176.094 0.082 0.000 1.045 272 V CA 1.747 64.088 62.300 0.068 0.000 1.024 272 V CB -1.048 30.815 31.823 0.067 0.000 0.651 272 V HN 0.313 nan 8.190 nan 0.000 0.449 273 A N 0.311 123.187 122.820 0.093 0.000 1.908 273 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 273 A C 2.031 179.699 177.584 0.140 0.000 1.181 273 A CA 2.205 54.314 52.037 0.119 0.000 0.627 273 A CB -0.717 18.375 19.000 0.153 0.000 0.818 273 A HN 0.570 nan 8.150 nan 0.000 0.445 274 N N 0.117 118.903 118.700 0.144 0.000 2.309 274 N HA -0.021 4.719 4.740 -0.000 0.000 0.182 274 N C 1.669 177.283 175.510 0.173 0.000 1.018 274 N CA 1.294 54.448 53.050 0.173 0.000 0.876 274 N CB -0.418 38.163 38.487 0.155 0.000 0.972 274 N HN 0.474 nan 8.380 nan 0.000 0.434 275 A N 0.262 123.164 122.820 0.137 0.000 2.014 275 A HA 0.050 4.370 4.320 -0.000 0.000 0.218 275 A C 2.184 179.838 177.584 0.117 0.000 1.163 275 A CA 0.504 52.621 52.037 0.134 0.000 0.652 275 A CB -0.372 18.687 19.000 0.099 0.000 0.808 275 A HN 0.202 nan 8.150 nan 0.000 0.449 276 I N -0.494 120.137 120.570 0.103 0.000 2.252 276 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 276 I C 2.179 178.348 176.117 0.088 0.000 1.102 276 I CA 1.231 62.579 61.300 0.080 0.000 1.385 276 I CB -0.208 37.832 38.000 0.066 0.000 1.064 276 I HN 0.274 nan 8.210 nan 0.000 0.414 277 I N -0.064 120.576 120.570 0.116 0.000 2.406 277 I HA -0.008 4.162 4.170 -0.000 0.000 0.249 277 I C 1.643 177.915 176.117 0.259 0.000 1.122 277 I CA 0.739 62.113 61.300 0.124 0.000 1.431 277 I CB -0.718 37.335 38.000 0.089 0.000 1.087 277 I HN 0.441 nan 8.210 nan 0.000 0.424 278 G N 1.000 109.958 108.800 0.263 0.000 2.552 278 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.265 278 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.265 278 G C -0.237 174.884 174.900 0.368 0.000 1.234 278 G CA 0.504 45.761 45.100 0.262 0.000 0.944 278 G HN 0.702 nan 8.290 nan 0.000 0.568 279 H N -2.729 116.376 119.070 0.059 0.000 2.941 279 H HA 0.846 5.402 4.556 -0.000 0.000 0.344 279 H C -0.698 174.254 175.328 -0.626 0.000 1.235 279 H CA -0.711 55.150 56.048 -0.313 0.000 1.149 279 H CB 1.872 31.625 29.762 -0.016 0.000 1.885 279 H HN 1.617 nan 8.280 nan 0.000 0.558 280 Y N 0.318 120.008 120.300 -1.017 0.000 2.638 280 Y HA 0.368 4.918 4.550 -0.000 0.000 0.334 280 Y C -2.448 172.842 175.900 -1.017 0.000 1.182 280 Y CA -0.696 56.658 58.100 -1.244 0.000 1.102 280 Y CB 1.930 39.743 38.460 -1.078 0.000 1.343 280 Y HN 1.216 nan 8.280 nan 0.000 0.463 281 D N 1.137 120.176 120.400 -2.268 0.000 2.654 281 D HA 0.201 4.841 4.640 -0.000 0.000 0.231 281 D C 0.561 176.104 176.300 -1.262 0.000 1.239 281 D CA -0.139 53.096 54.000 -1.275 0.000 0.790 281 D CB 0.761 41.224 40.800 -0.561 0.000 1.480 281 D HN 0.866 nan 8.370 nan 0.000 0.442 282 C N 0.411 119.364 119.300 -0.578 0.000 2.388 282 C HA -0.048 4.412 4.460 -0.000 0.000 0.299 282 C C 1.860 176.756 174.990 -0.156 0.000 1.390 282 C CA 1.332 60.192 59.018 -0.262 0.000 1.808 282 C CB -2.167 25.526 27.740 -0.080 0.000 1.831 282 C HN 0.715 nan 8.230 nan 0.000 0.548 283 T N -5.269 109.204 114.554 -0.135 0.000 3.086 283 T HA 0.195 4.545 4.350 -0.000 0.000 0.250 283 T C 0.165 174.934 174.700 0.115 0.000 1.074 283 T CA -0.153 61.952 62.100 0.008 0.000 0.988 283 T CB -0.521 68.368 68.868 0.036 0.000 0.988 283 T HN 0.462 nan 8.240 nan 0.000 0.530 284 Y N 2.109 122.283 120.300 -0.210 0.000 2.526 284 Y HA 0.485 5.035 4.550 -0.000 0.000 0.330 284 Y C 1.789 177.666 175.900 -0.039 0.000 1.156 284 Y CA -0.548 57.473 58.100 -0.132 0.000 1.419 284 Y CB 0.434 38.786 38.460 -0.180 0.000 1.250 284 Y HN 0.201 nan 8.280 nan 0.000 0.540 285 G N 2.185 111.037 108.800 0.087 0.000 2.448 285 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.218 285 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.218 285 G C 1.739 176.690 174.900 0.086 0.000 1.135 285 G CA 0.663 45.800 45.100 0.063 0.000 0.784 285 G HN 0.896 nan 8.290 nan 0.000 0.543 286 G N 0.643 109.514 108.800 0.119 0.000 2.446 286 G HA2 0.218 4.178 3.960 -0.000 0.000 0.217 286 G HA3 0.218 4.178 3.960 -0.000 0.000 0.217 286 G C 1.471 176.428 174.900 0.096 0.000 1.168 286 G CA 1.227 46.404 45.100 0.128 0.000 0.771 286 G HN 1.377 nan 8.290 nan 0.000 0.551 287 G N 0.035 108.916 108.800 0.136 0.000 2.583 287 G HA2 0.001 3.961 3.960 -0.000 0.000 0.292 287 G HA3 0.001 3.961 3.960 -0.000 0.000 0.292 287 G C 1.504 176.375 174.900 -0.048 0.000 1.203 287 G CA 1.995 47.124 45.100 0.048 0.000 0.987 287 G HN 1.398 nan 8.290 nan 0.000 0.554 288 A N -1.114 121.593 122.820 -0.188 0.000 2.076 288 A HA 0.046 4.366 4.320 -0.000 0.000 0.220 288 A C 1.849 179.366 177.584 -0.111 0.000 1.160 288 A CA 2.319 54.238 52.037 -0.197 0.000 0.653 288 A CB -0.621 18.218 19.000 -0.267 0.000 0.801 288 A HN 0.869 nan 8.150 nan 0.000 0.455 289 H N -1.137 117.945 119.070 0.019 0.000 2.539 289 H HA 0.316 4.872 4.556 -0.000 0.000 0.267 289 H C 0.038 175.378 175.328 0.020 0.000 0.982 289 H CA -0.667 55.390 56.048 0.015 0.000 1.146 289 H CB -0.021 29.751 29.762 0.017 0.000 1.382 289 H HN 0.328 nan 8.280 nan 0.000 0.577 290 L N 0.877 122.173 121.223 0.120 0.000 2.514 290 L HA -0.105 4.235 4.340 -0.000 0.000 0.280 290 L C 1.294 178.203 176.870 0.065 0.000 1.223 290 L CA -0.094 54.803 54.840 0.096 0.000 0.864 290 L CB 0.753 42.874 42.059 0.102 0.000 1.118 290 L HN 0.259 nan 8.230 nan 0.000 0.494 291 S N 0.621 116.354 115.700 0.054 0.000 2.368 291 S HA -0.126 4.344 4.470 -0.000 0.000 0.224 291 S C 0.989 175.605 174.600 0.027 0.000 1.029 291 S CA 0.858 59.080 58.200 0.036 0.000 0.988 291 S CB -0.044 63.174 63.200 0.029 0.000 0.838 291 S HN 0.750 nan 8.310 nan 0.000 0.462 292 S N 2.253 117.976 115.700 0.039 0.000 2.516 292 S HA 0.129 4.599 4.470 -0.000 0.000 0.282 292 S C -1.865 172.736 174.600 0.002 0.000 1.286 292 S CA -1.433 56.790 58.200 0.038 0.000 1.066 292 S CB 0.865 64.125 63.200 0.099 0.000 0.884 292 S HN -0.026 nan 8.310 nan 0.000 0.491 293 P HA -0.078 nan 4.420 nan 0.000 0.217 293 P C 1.527 178.755 177.300 -0.119 0.000 1.150 293 P CA 0.378 63.435 63.100 -0.073 0.000 0.832 293 P CB 0.078 31.727 31.700 -0.086 0.000 0.787 294 L N -0.228 120.902 121.223 -0.156 0.000 2.046 294 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 294 L C 2.184 178.961 176.870 -0.156 0.000 1.077 294 L CA 2.049 56.721 54.840 -0.279 0.000 0.747 294 L CB -1.563 40.181 42.059 -0.525 0.000 0.896 294 L HN -0.122 nan 8.230 nan 0.000 0.432 295 A N -1.039 121.807 122.820 0.045 0.000 1.898 295 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 295 A C 2.450 179.888 177.584 -0.243 0.000 1.181 295 A CA 1.956 53.972 52.037 -0.035 0.000 0.620 295 A CB -1.030 18.020 19.000 0.084 0.000 0.819 295 A HN 0.643 nan 8.150 nan 0.000 0.442 296 S N 0.293 115.919 115.700 -0.123 0.000 2.368 296 S HA -0.119 4.351 4.470 -0.000 0.000 0.224 296 S C 1.821 176.329 174.600 -0.154 0.000 1.029 296 S CA 1.329 59.459 58.200 -0.117 0.000 0.988 296 S CB -0.605 62.564 63.200 -0.051 0.000 0.838 296 S HN 0.353 nan 8.310 nan 0.000 0.462 297 I N 3.337 123.815 120.570 -0.154 0.000 2.179 297 I HA -0.119 4.051 4.170 -0.000 0.000 0.242 297 I C 3.115 179.116 176.117 -0.194 0.000 1.088 297 I CA 1.350 62.558 61.300 -0.153 0.000 1.357 297 I CB -2.145 35.763 38.000 -0.154 0.000 1.051 297 I HN 0.407 nan 8.210 nan 0.000 0.409 298 A N 1.129 123.790 122.820 -0.265 0.000 1.892 298 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 298 A C 2.590 179.988 177.584 -0.309 0.000 1.188 298 A CA 2.554 54.407 52.037 -0.307 0.000 0.631 298 A CB -0.891 17.883 19.000 -0.377 0.000 0.822 298 A HN 0.456 nan 8.150 nan 0.000 0.447 299 A N -0.611 121.963 122.820 -0.409 0.000 1.873 299 A HA -0.066 4.254 4.320 -0.000 0.000 0.215 299 A C 2.492 180.019 177.584 -0.096 0.000 1.186 299 A CA 2.569 54.483 52.037 -0.205 0.000 0.616 299 A CB -1.397 17.515 19.000 -0.147 0.000 0.823 299 A HN 0.827 nan 8.150 nan 0.000 0.442 300 T N -2.047 112.439 114.554 -0.114 0.000 2.821 300 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 300 T C 1.340 175.995 174.700 -0.074 0.000 1.046 300 T CA 1.480 63.530 62.100 -0.084 0.000 1.139 300 T CB -0.467 68.351 68.868 -0.083 0.000 0.871 300 T HN 0.437 nan 8.240 nan 0.000 0.454 301 N N 1.067 119.712 118.700 -0.092 0.000 2.280 301 N HA 0.069 4.809 4.740 -0.000 0.000 0.192 301 N C -0.402 175.062 175.510 -0.077 0.000 1.109 301 N CA 0.072 53.071 53.050 -0.084 0.000 0.855 301 N CB 0.213 38.641 38.487 -0.099 0.000 0.974 301 N HN 0.321 nan 8.380 nan 0.000 0.482 302 K N 0.796 121.156 120.400 -0.067 0.000 3.244 302 K HA -0.158 4.162 4.320 -0.000 0.000 0.270 302 K C 0.810 177.377 176.600 -0.056 0.000 1.016 302 K CA 0.243 56.507 56.287 -0.038 0.000 0.754 302 K CB -2.050 30.436 32.500 -0.024 0.000 1.326 302 K HN 0.355 nan 8.250 nan 0.000 0.465 303 L N -1.489 119.679 121.223 -0.092 0.000 2.341 303 L HA -0.013 4.327 4.340 -0.000 0.000 0.214 303 L C 1.392 178.204 176.870 -0.096 0.000 1.115 303 L CA 0.989 55.755 54.840 -0.123 0.000 0.820 303 L CB -0.003 41.941 42.059 -0.191 0.000 0.944 303 L HN 0.623 nan 8.230 nan 0.000 0.452 304 C N -4.454 114.831 119.300 -0.025 0.000 3.321 304 C HA 0.354 4.814 4.460 -0.000 0.000 0.329 304 C C 1.034 176.094 174.990 0.116 0.000 1.394 304 C CA -0.828 58.214 59.018 0.040 0.000 1.291 304 C CB 2.039 29.811 27.740 0.053 0.000 1.606 304 C HN 0.076 nan 8.230 nan 0.000 0.463 305 Q N 0.932 120.784 119.800 0.087 0.000 2.302 305 Q HA 0.212 4.552 4.340 -0.000 0.000 0.202 305 Q C 0.871 176.891 176.000 0.034 0.000 0.936 305 Q CA 1.596 57.431 55.803 0.055 0.000 0.886 305 Q CB 0.499 29.250 28.738 0.023 0.000 0.986 305 Q HN 1.116 nan 8.270 nan 0.000 0.487 306 S N -1.099 114.657 115.700 0.093 0.000 2.611 306 S HA 0.610 5.080 4.470 -0.000 0.000 0.270 306 S C -1.211 173.529 174.600 0.233 0.000 1.131 306 S CA -0.991 57.250 58.200 0.069 0.000 0.826 306 S CB 1.019 64.202 63.200 -0.030 0.000 1.095 306 S HN 0.187 nan 8.310 nan 0.000 0.461 307 F N -0.712 119.328 119.950 0.151 0.000 2.719 307 F HA 0.847 5.374 4.527 -0.000 0.000 0.309 307 F C -1.911 174.048 175.800 0.266 0.000 1.138 307 F CA -0.774 57.347 58.000 0.201 0.000 0.943 307 F CB 1.142 40.230 39.000 0.147 0.000 1.304 307 F HN 0.965 nan 8.300 nan 0.000 0.445 308 Q N 0.782 120.973 119.800 0.652 0.000 2.352 308 Q HA 0.604 4.944 4.340 -0.000 0.000 0.270 308 Q C -1.440 174.920 176.000 0.600 0.000 1.006 308 Q CA -1.018 55.111 55.803 0.543 0.000 0.880 308 Q CB 2.211 31.210 28.738 0.435 0.000 1.392 308 Q HN 0.861 nan 8.270 nan 0.000 0.401 309 T N -0.424 114.421 114.554 0.486 0.000 2.847 309 T HA 0.815 5.165 4.350 -0.000 0.000 0.279 309 T C -0.219 174.680 174.700 0.331 0.000 0.984 309 T CA -0.470 61.816 62.100 0.311 0.000 0.988 309 T CB 0.450 69.490 68.868 0.287 0.000 1.040 309 T HN 0.615 nan 8.240 nan 0.000 0.528 310 F N -1.675 118.445 119.950 0.284 0.000 2.693 310 F HA 0.759 5.286 4.527 -0.000 0.000 0.309 310 F C -1.352 174.510 175.800 0.104 0.000 1.129 310 F CA -1.595 56.513 58.000 0.179 0.000 0.948 310 F CB 1.430 40.558 39.000 0.214 0.000 1.315 310 F HN 0.578 nan 8.300 nan 0.000 0.447 311 N N 1.939 120.826 118.700 0.311 0.000 2.675 311 N HA 0.411 5.151 4.740 -0.000 0.000 0.254 311 N C -1.917 173.584 175.510 -0.016 0.000 1.224 311 N CA -0.270 52.841 53.050 0.103 0.000 0.777 311 N CB 0.631 39.102 38.487 -0.027 0.000 1.256 311 N HN 0.733 nan 8.380 nan 0.000 0.531 312 I N 2.153 122.735 120.570 0.020 0.000 2.337 312 I HA 0.277 4.447 4.170 -0.000 0.000 0.291 312 I C 0.018 175.818 176.117 -0.528 0.000 1.046 312 I CA -0.522 60.630 61.300 -0.247 0.000 1.324 312 I CB 0.519 38.440 38.000 -0.130 0.000 1.409 312 I HN 0.322 nan 8.210 nan 0.000 0.494 313 C N 6.186 124.938 119.300 -0.914 0.000 2.391 313 C HA 0.659 5.119 4.460 -0.000 0.000 0.339 313 C C -0.187 173.943 174.990 -1.434 0.000 1.205 313 C CA -0.517 57.790 59.018 -1.186 0.000 1.937 313 C CB 0.587 27.349 27.740 -1.630 0.000 2.341 313 C HN 0.540 nan 8.230 nan 0.000 0.516 314 Y N -0.342 119.675 120.300 -0.472 0.000 2.698 314 Y HA 0.569 5.119 4.550 -0.000 0.000 0.332 314 Y C 1.152 177.103 175.900 0.084 0.000 1.119 314 Y CA -0.302 57.728 58.100 -0.118 0.000 1.109 314 Y CB 0.440 38.841 38.460 -0.098 0.000 1.308 314 Y HN 0.671 nan 8.280 nan 0.000 0.499 315 A N 0.044 123.115 122.820 0.419 0.000 1.870 315 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 315 A C 0.960 178.696 177.584 0.254 0.000 1.224 315 A CA 2.697 54.948 52.037 0.357 0.000 0.650 315 A CB -0.556 18.573 19.000 0.215 0.000 0.836 315 A HN 0.756 nan 8.150 nan 0.000 0.454 316 D N -1.830 118.677 120.400 0.178 0.000 2.650 316 D HA 0.291 4.931 4.640 -0.000 0.000 0.265 316 D C -0.120 176.270 176.300 0.150 0.000 1.339 316 D CA 0.472 54.568 54.000 0.159 0.000 0.816 316 D CB 0.764 41.643 40.800 0.131 0.000 1.091 316 D HN 0.375 nan 8.370 nan 0.000 0.483 317 T N -1.562 113.085 114.554 0.155 0.000 2.658 317 T HA 0.623 4.973 4.350 -0.000 0.000 0.305 317 T C -1.213 173.601 174.700 0.190 0.000 1.551 317 T CA -0.186 62.031 62.100 0.196 0.000 0.985 317 T CB 1.695 70.740 68.868 0.294 0.000 1.731 317 T HN 0.179 nan 8.240 nan 0.000 0.486 318 G N 0.071 109.050 108.800 0.298 0.000 2.322 318 G HA2 0.504 4.464 3.960 -0.000 0.000 0.295 318 G HA3 0.504 4.464 3.960 -0.000 0.000 0.295 318 G C -2.351 172.710 174.900 0.268 0.000 1.369 318 G CA -0.753 44.473 45.100 0.211 0.000 0.821 318 G HN 0.788 nan 8.290 nan 0.000 0.536 319 L N 0.596 121.936 121.223 0.194 0.000 2.319 319 L HA 0.597 4.937 4.340 -0.000 0.000 0.281 319 L C -0.836 176.191 176.870 0.261 0.000 1.005 319 L CA -0.792 54.199 54.840 0.251 0.000 0.828 319 L CB 1.682 43.925 42.059 0.307 0.000 1.227 319 L HN 0.443 nan 8.230 nan 0.000 0.415 320 L N 3.580 124.828 121.223 0.041 0.000 2.298 320 L HA 0.952 5.292 4.340 -0.000 0.000 0.284 320 L C 0.076 176.821 176.870 -0.208 0.000 1.013 320 L CA 0.480 55.238 54.840 -0.136 0.000 0.824 320 L CB 1.148 42.953 42.059 -0.423 0.000 1.221 320 L HN 0.667 nan 8.230 nan 0.000 0.418 321 G N 3.006 111.528 108.800 -0.464 0.000 2.539 321 G HA2 0.722 4.682 3.960 -0.000 0.000 0.138 321 G HA3 0.722 4.682 3.960 -0.000 0.000 0.138 321 G C -1.788 172.706 174.900 -0.677 0.000 1.148 321 G CA 0.088 44.964 45.100 -0.373 0.000 1.057 321 G HN 1.076 nan 8.290 nan 0.000 0.511 322 A N -0.883 121.697 122.820 -0.400 0.000 2.610 322 A HA 0.796 5.116 4.320 -0.000 0.000 0.291 322 A C -1.539 176.319 177.584 0.455 0.000 1.086 322 A CA -0.217 51.829 52.037 0.015 0.000 0.677 322 A CB 1.570 20.695 19.000 0.207 0.000 1.278 322 A HN 1.494 nan 8.150 nan 0.000 0.414 323 H N 0.352 119.733 119.070 0.518 0.000 2.717 323 H HA 0.755 5.311 4.556 -0.000 0.000 0.366 323 H C -1.939 173.613 175.328 0.373 0.000 1.132 323 H CA -0.590 55.675 56.048 0.362 0.000 1.180 323 H CB 1.580 31.649 29.762 0.511 0.000 1.678 323 H HN 0.900 nan 8.280 nan 0.000 0.537 324 F N 1.858 121.545 119.950 -0.439 0.000 2.626 324 F HA 0.616 5.143 4.527 -0.000 0.000 0.311 324 F C -2.087 173.394 175.800 -0.531 0.000 1.088 324 F CA -1.022 56.777 58.000 -0.335 0.000 0.949 324 F CB 0.949 39.899 39.000 -0.084 0.000 1.322 324 F HN 0.142 nan 8.300 nan 0.000 0.461 325 V N 2.152 122.019 119.914 -0.079 0.000 2.483 325 V HA 0.701 4.821 4.120 -0.000 0.000 0.297 325 V C -0.287 175.825 176.094 0.031 0.000 1.027 325 V CA -0.513 61.651 62.300 -0.226 0.000 0.855 325 V CB 1.057 32.657 31.823 -0.371 0.000 0.995 325 V HN 1.340 nan 8.190 nan 0.000 0.424 326 C N 1.345 120.689 119.300 0.074 0.000 3.332 326 C HA 0.754 5.214 4.460 -0.000 0.000 0.329 326 C C -0.448 174.589 174.990 0.079 0.000 1.434 326 C CA -0.966 58.101 59.018 0.082 0.000 1.314 326 C CB 1.238 29.031 27.740 0.088 0.000 1.664 326 C HN 0.834 nan 8.230 nan 0.000 0.457 327 D N -0.631 119.806 120.400 0.061 0.000 2.382 327 D HA 0.235 4.875 4.640 -0.000 0.000 0.240 327 D C 1.426 177.785 176.300 0.098 0.000 1.146 327 D CA 0.583 54.637 54.000 0.090 0.000 0.897 327 D CB 0.642 41.471 40.800 0.049 0.000 1.197 327 D HN 0.861 nan 8.370 nan 0.000 0.432 328 H N 1.433 120.512 119.070 0.014 0.000 2.489 328 H HA -0.077 4.479 4.556 -0.000 0.000 0.295 328 H C 1.037 176.372 175.328 0.012 0.000 1.082 328 H CA 0.969 57.028 56.048 0.018 0.000 1.295 328 H CB 0.025 29.793 29.762 0.010 0.000 1.380 328 H HN 0.273 nan 8.280 nan 0.000 0.548 329 M N 0.580 119.869 119.600 -0.518 0.000 2.495 329 M HA 0.170 4.650 4.480 -0.000 0.000 0.237 329 M C 0.798 176.983 176.300 -0.192 0.000 1.131 329 M CA 0.299 55.358 55.300 -0.403 0.000 1.032 329 M CB 0.252 32.578 32.600 -0.457 0.000 1.513 329 M HN 0.291 nan 8.290 nan 0.000 0.488 330 S N -0.387 115.238 115.700 -0.124 0.000 2.559 330 S HA 0.290 4.760 4.470 -0.000 0.000 0.226 330 S C 1.720 176.265 174.600 -0.091 0.000 1.000 330 S CA -0.261 57.874 58.200 -0.108 0.000 0.948 330 S CB 0.463 63.602 63.200 -0.102 0.000 0.870 330 S HN 0.359 nan 8.310 nan 0.000 0.497 331 I N 2.063 122.626 120.570 -0.011 0.000 2.163 331 I HA -0.236 3.934 4.170 -0.000 0.000 0.243 331 I C 2.404 178.528 176.117 0.013 0.000 1.085 331 I CA 1.702 63.052 61.300 0.084 0.000 1.347 331 I CB -0.394 37.696 38.000 0.151 0.000 1.044 331 I HN 0.243 nan 8.210 nan 0.000 0.408 332 D N 1.006 121.395 120.400 -0.020 0.000 2.117 332 D HA -0.215 4.425 4.640 -0.000 0.000 0.197 332 D C 1.787 178.049 176.300 -0.064 0.000 0.987 332 D CA 1.406 55.387 54.000 -0.032 0.000 0.829 332 D CB 0.047 40.816 40.800 -0.051 0.000 0.961 332 D HN 0.208 nan 8.370 nan 0.000 0.460 333 D N -0.516 119.814 120.400 -0.116 0.000 2.117 333 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 333 D C 2.056 178.259 176.300 -0.161 0.000 0.987 333 D CA 0.647 54.572 54.000 -0.126 0.000 0.829 333 D CB -0.168 40.538 40.800 -0.158 0.000 0.961 333 D HN 0.250 nan 8.370 nan 0.000 0.460 334 M N 0.080 119.489 119.600 -0.319 0.000 2.065 334 M HA -0.139 4.341 4.480 -0.000 0.000 0.259 334 M C 2.226 178.201 176.300 -0.541 0.000 1.069 334 M CA 1.048 55.984 55.300 -0.607 0.000 1.110 334 M CB -0.854 31.027 32.600 -1.198 0.000 1.328 334 M HN 0.063 nan 8.290 nan 0.000 0.405 335 M N -0.404 119.003 119.600 -0.321 0.000 2.117 335 M HA -0.202 4.278 4.480 -0.000 0.000 0.262 335 M C 1.954 178.131 176.300 -0.205 0.000 1.065 335 M CA 1.623 56.823 55.300 -0.166 0.000 1.114 335 M CB -0.849 31.756 32.600 0.008 0.000 1.361 335 M HN 0.197 nan 8.290 nan 0.000 0.408 336 F N -0.443 119.349 119.950 -0.262 0.000 2.102 336 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 336 F C 1.815 177.441 175.800 -0.290 0.000 1.105 336 F CA 1.909 59.764 58.000 -0.242 0.000 1.239 336 F CB -0.545 38.337 39.000 -0.197 0.000 0.991 336 F HN -0.019 nan 8.300 nan 0.000 0.474 337 V N 0.430 120.181 119.914 -0.272 0.000 2.453 337 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 337 V C 2.282 178.044 176.094 -0.553 0.000 1.048 337 V CA 1.495 63.556 62.300 -0.397 0.000 1.049 337 V CB -0.772 30.891 31.823 -0.267 0.000 0.672 337 V HN 0.458 nan 8.190 nan 0.000 0.457 338 L N 0.330 121.177 121.223 -0.626 0.000 1.994 338 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 338 L C 2.435 178.680 176.870 -1.042 0.000 1.071 338 L CA 2.027 56.357 54.840 -0.850 0.000 0.745 338 L CB -0.781 40.773 42.059 -0.842 0.000 0.892 338 L HN 0.314 nan 8.230 nan 0.000 0.431 339 Q N -0.687 118.614 119.800 -0.832 0.000 2.167 339 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 339 Q C 2.066 177.786 176.000 -0.468 0.000 0.970 339 Q CA 1.124 56.551 55.803 -0.627 0.000 0.855 339 Q CB -0.464 28.047 28.738 -0.379 0.000 0.911 339 Q HN 0.734 nan 8.270 nan 0.000 0.438 340 G N 0.587 109.045 108.800 -0.571 0.000 2.422 340 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 340 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 340 G C 1.407 176.106 174.900 -0.336 0.000 1.146 340 G CA 0.377 45.187 45.100 -0.483 0.000 0.769 340 G HN 0.167 nan 8.290 nan 0.000 0.547 341 Q N -0.332 119.227 119.800 -0.402 0.000 2.119 341 Q HA -0.065 4.275 4.340 -0.000 0.000 0.201 341 Q C 2.417 178.309 176.000 -0.180 0.000 0.972 341 Q CA 0.811 56.435 55.803 -0.298 0.000 0.847 341 Q CB -0.334 28.187 28.738 -0.361 0.000 0.903 341 Q HN 0.665 nan 8.270 nan 0.000 0.433 342 W N 0.389 121.473 121.300 -0.359 0.000 2.355 342 W HA -0.071 4.589 4.660 -0.000 0.000 0.309 342 W C 2.048 178.413 176.519 -0.257 0.000 1.206 342 W CA 0.641 57.697 57.345 -0.482 0.000 1.284 342 W CB -0.743 28.252 29.460 -0.775 0.000 1.145 342 W HN 0.180 nan 8.180 nan 0.000 0.502 343 M N -0.265 119.368 119.600 0.054 0.000 2.108 343 M HA -0.172 4.308 4.480 -0.000 0.000 0.261 343 M C 2.088 178.416 176.300 0.047 0.000 1.066 343 M CA 1.462 56.813 55.300 0.086 0.000 1.107 343 M CB -1.630 30.990 32.600 0.034 0.000 1.356 343 M HN 0.060 nan 8.290 nan 0.000 0.406 344 R N 0.361 120.850 120.500 -0.019 0.000 2.092 344 R HA -0.083 4.257 4.340 -0.000 0.000 0.231 344 R C 2.173 178.475 176.300 0.003 0.000 1.119 344 R CA 1.032 57.119 56.100 -0.022 0.000 0.970 344 R CB -0.121 30.144 30.300 -0.058 0.000 0.864 344 R HN 0.338 nan 8.270 nan 0.000 0.440 345 L N -0.260 120.973 121.223 0.018 0.000 2.093 345 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 345 L C 2.623 179.528 176.870 0.058 0.000 1.085 345 L CA 0.924 55.790 54.840 0.042 0.000 0.755 345 L CB -0.368 41.729 42.059 0.064 0.000 0.904 345 L HN 0.376 nan 8.230 nan 0.000 0.435 346 C N -0.473 118.875 119.300 0.079 0.000 2.429 346 C HA -0.156 4.304 4.460 -0.000 0.000 0.277 346 C C 2.949 177.939 174.990 -0.000 0.000 1.262 346 C CA 1.670 60.733 59.018 0.075 0.000 1.733 346 C CB -0.948 26.875 27.740 0.138 0.000 2.010 346 C HN 0.677 nan 8.230 nan 0.000 0.483 347 T N -3.469 111.080 114.554 -0.008 0.000 3.015 347 T HA 0.083 4.433 4.350 -0.000 0.000 0.250 347 T C 1.044 175.734 174.700 -0.018 0.000 1.057 347 T CA 1.022 63.100 62.100 -0.037 0.000 1.066 347 T CB -0.031 68.815 68.868 -0.037 0.000 0.959 347 T HN 0.347 nan 8.240 nan 0.000 0.488 348 S N 0.834 116.532 115.700 -0.004 0.000 3.031 348 S HA 0.657 5.127 4.470 -0.000 0.000 0.253 348 S C 0.495 175.097 174.600 0.002 0.000 0.996 348 S CA -0.469 57.728 58.200 -0.004 0.000 1.098 348 S CB 0.463 63.658 63.200 -0.008 0.000 1.042 348 S HN 0.798 nan 8.310 nan 0.000 0.593 349 A N 2.720 125.547 122.820 0.011 0.000 2.565 349 A HA 0.441 4.761 4.320 -0.000 0.000 0.237 349 A C 0.904 178.496 177.584 0.013 0.000 1.053 349 A CA 0.343 52.391 52.037 0.017 0.000 0.755 349 A CB -0.125 18.894 19.000 0.031 0.000 0.980 349 A HN 0.451 nan 8.150 nan 0.000 0.506 350 T N -0.105 114.456 114.554 0.012 0.000 2.943 350 T HA 0.436 4.786 4.350 -0.000 0.000 0.284 350 T C 0.715 175.424 174.700 0.015 0.000 1.015 350 T CA -0.540 61.567 62.100 0.010 0.000 1.042 350 T CB 1.170 70.042 68.868 0.006 0.000 1.055 350 T HN 0.584 nan 8.240 nan 0.000 0.500 351 E N 1.255 121.463 120.200 0.013 0.000 2.085 351 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 351 E C 2.457 179.067 176.600 0.016 0.000 0.994 351 E CA 1.795 58.204 56.400 0.016 0.000 0.801 351 E CB -0.605 29.103 29.700 0.014 0.000 0.743 351 E HN 0.867 nan 8.360 nan 0.000 0.453 352 S N 1.212 116.920 115.700 0.012 0.000 2.383 352 S HA -0.179 4.291 4.470 -0.000 0.000 0.227 352 S C 1.958 176.566 174.600 0.014 0.000 1.026 352 S CA 1.346 59.553 58.200 0.011 0.000 0.981 352 S CB -0.367 62.837 63.200 0.007 0.000 0.818 352 S HN 0.461 nan 8.310 nan 0.000 0.472 353 E N 0.988 121.197 120.200 0.015 0.000 2.208 353 E HA -0.039 4.311 4.350 -0.000 0.000 0.193 353 E C 1.840 178.456 176.600 0.026 0.000 0.988 353 E CA 1.044 57.455 56.400 0.019 0.000 0.828 353 E CB -0.462 29.248 29.700 0.017 0.000 0.763 353 E HN 0.440 nan 8.360 nan 0.000 0.478 354 V N 1.345 121.276 119.914 0.028 0.000 2.379 354 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 354 V C 2.340 178.453 176.094 0.033 0.000 1.044 354 V CA 1.375 63.696 62.300 0.035 0.000 1.036 354 V CB -0.377 31.468 31.823 0.036 0.000 0.664 354 V HN 0.271 nan 8.190 nan 0.000 0.453 355 L N 0.603 121.842 121.223 0.026 0.000 2.083 355 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 355 L C 2.504 179.385 176.870 0.018 0.000 1.083 355 L CA 2.059 56.913 54.840 0.022 0.000 0.752 355 L CB -0.827 41.242 42.059 0.016 0.000 0.899 355 L HN 0.220 nan 8.230 nan 0.000 0.433 356 R N -0.684 119.827 120.500 0.018 0.000 2.081 356 R HA -0.131 4.208 4.340 -0.000 0.000 0.235 356 R C 2.180 178.495 176.300 0.024 0.000 1.131 356 R CA 1.461 57.570 56.100 0.016 0.000 0.960 356 R CB -0.791 29.519 30.300 0.017 0.000 0.856 356 R HN 0.539 nan 8.270 nan 0.000 0.436 357 G N 0.734 109.555 108.800 0.035 0.000 2.418 357 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 357 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 357 G C 1.244 176.169 174.900 0.042 0.000 1.158 357 G CA 0.800 45.927 45.100 0.046 0.000 0.771 357 G HN 0.316 nan 8.290 nan 0.000 0.545 358 K N 0.324 120.746 120.400 0.038 0.000 2.057 358 K HA -0.052 4.268 4.320 -0.000 0.000 0.207 358 K C 2.386 178.997 176.600 0.019 0.000 1.049 358 K CA 1.177 57.487 56.287 0.038 0.000 0.931 358 K CB -0.099 32.426 32.500 0.043 0.000 0.714 358 K HN 0.126 nan 8.250 nan 0.000 0.440 359 N N 0.963 119.664 118.700 0.001 0.000 2.188 359 N HA -0.114 4.626 4.740 -0.000 0.000 0.184 359 N C 1.815 177.312 175.510 -0.022 0.000 1.018 359 N CA 1.003 54.034 53.050 -0.032 0.000 0.858 359 N CB -0.184 38.280 38.487 -0.038 0.000 0.989 359 N HN 0.111 nan 8.380 nan 0.000 0.426 360 L N 0.195 121.422 121.223 0.006 0.000 2.017 360 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 360 L C 2.229 179.112 176.870 0.021 0.000 1.073 360 L CA 0.634 55.488 54.840 0.022 0.000 0.745 360 L CB -0.376 41.713 42.059 0.049 0.000 0.894 360 L HN 0.126 nan 8.230 nan 0.000 0.432 361 L N -0.084 121.152 121.223 0.022 0.000 2.046 361 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 361 L C 2.698 179.567 176.870 -0.002 0.000 1.077 361 L CA 1.716 56.562 54.840 0.010 0.000 0.747 361 L CB -0.489 41.582 42.059 0.019 0.000 0.896 361 L HN 0.085 nan 8.230 nan 0.000 0.432 362 R N -0.569 119.935 120.500 0.007 0.000 2.080 362 R HA -0.163 4.177 4.340 -0.000 0.000 0.236 362 R C 2.187 178.487 176.300 0.000 0.000 1.137 362 R CA 1.724 57.834 56.100 0.018 0.000 0.943 362 R CB -0.600 29.675 30.300 -0.041 0.000 0.846 362 R HN 0.507 nan 8.270 nan 0.000 0.431 363 N N 0.291 118.974 118.700 -0.028 0.000 2.166 363 N HA -0.150 4.590 4.740 -0.000 0.000 0.186 363 N C 1.702 177.217 175.510 0.007 0.000 1.019 363 N CA 1.421 54.460 53.050 -0.017 0.000 0.856 363 N CB -0.082 38.391 38.487 -0.025 0.000 0.993 363 N HN 0.247 nan 8.380 nan 0.000 0.426 364 A N 1.282 124.106 122.820 0.006 0.000 1.898 364 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 364 A C 2.228 179.818 177.584 0.010 0.000 1.181 364 A CA 0.812 52.854 52.037 0.008 0.000 0.620 364 A CB -0.648 18.348 19.000 -0.007 0.000 0.819 364 A HN 0.223 nan 8.150 nan 0.000 0.442 365 L N 0.634 121.843 121.223 -0.024 0.000 1.976 365 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 365 L C 2.621 179.510 176.870 0.031 0.000 1.071 365 L CA 2.712 57.523 54.840 -0.047 0.000 0.746 365 L CB -0.731 41.256 42.059 -0.120 0.000 0.890 365 L HN 0.403 nan 8.230 nan 0.000 0.432 366 V N -2.082 117.862 119.914 0.052 0.000 2.343 366 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 366 V C 2.483 178.605 176.094 0.046 0.000 1.051 366 V CA 1.946 64.287 62.300 0.067 0.000 1.036 366 V CB -1.706 30.180 31.823 0.104 0.000 0.654 366 V HN 0.687 nan 8.190 nan 0.000 0.451 367 S N 0.085 115.811 115.700 0.042 0.000 2.447 367 S HA -0.267 4.203 4.470 -0.000 0.000 0.233 367 S C 1.960 176.579 174.600 0.031 0.000 1.006 367 S CA 1.536 59.753 58.200 0.029 0.000 0.957 367 S CB -0.977 62.237 63.200 0.023 0.000 0.773 367 S HN 0.877 nan 8.310 nan 0.000 0.507 368 H N 1.744 120.799 119.070 -0.025 0.000 2.363 368 H HA 0.240 4.796 4.556 -0.000 0.000 0.301 368 H C 0.875 176.188 175.328 -0.025 0.000 1.074 368 H CA 1.142 57.172 56.048 -0.030 0.000 1.354 368 H CB -0.379 29.355 29.762 -0.046 0.000 1.397 368 H HN 0.374 nan 8.280 nan 0.000 0.516 369 L N 1.802 122.948 121.223 -0.128 0.000 2.672 369 L HA 0.117 4.457 4.340 -0.000 0.000 0.238 369 L C -0.482 176.321 176.870 -0.112 0.000 1.392 369 L CA -0.072 54.677 54.840 -0.152 0.000 1.238 369 L CB -0.403 41.642 42.059 -0.023 0.000 1.548 369 L HN 0.290 nan 8.230 nan 0.000 0.423 370 D N 1.446 121.755 120.400 -0.150 0.000 2.462 370 D HA 0.596 5.236 4.640 -0.000 0.000 0.245 370 D C 0.083 176.326 176.300 -0.095 0.000 1.122 370 D CA 0.117 54.063 54.000 -0.089 0.000 0.864 370 D CB 1.307 42.070 40.800 -0.061 0.000 1.098 370 D HN 0.369 nan 8.370 nan 0.000 0.541 371 G N 1.816 110.574 108.800 -0.070 0.000 2.484 371 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.685 371 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.685 371 G C 0.860 175.725 174.900 -0.058 0.000 1.294 371 G CA -0.040 45.027 45.100 -0.056 0.000 0.879 371 G HN 0.541 nan 8.290 nan 0.000 0.646 372 T N -2.332 112.202 114.554 -0.033 0.000 2.821 372 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 372 T C 2.362 177.040 174.700 -0.038 0.000 1.046 372 T CA 2.828 64.913 62.100 -0.025 0.000 1.139 372 T CB -0.574 68.297 68.868 0.005 0.000 0.871 372 T HN 0.872 nan 8.240 nan 0.000 0.454 373 T N 3.094 117.628 114.554 -0.034 0.000 2.652 373 T HA -0.018 4.332 4.350 -0.000 0.000 0.267 373 T C -0.407 174.228 174.700 -0.109 0.000 1.039 373 T CA 1.649 63.713 62.100 -0.060 0.000 1.153 373 T CB -1.405 67.451 68.868 -0.022 0.000 0.863 373 T HN 0.415 nan 8.240 nan 0.000 0.428 374 P HA 0.020 nan 4.420 nan 0.000 0.217 374 P C 1.619 178.818 177.300 -0.168 0.000 1.150 374 P CA 0.501 63.477 63.100 -0.206 0.000 0.832 374 P CB -0.175 31.257 31.700 -0.447 0.000 0.787 375 V N -0.634 119.194 119.914 -0.144 0.000 2.379 375 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 375 V C 2.632 178.637 176.094 -0.148 0.000 1.044 375 V CA 1.854 64.087 62.300 -0.112 0.000 1.036 375 V CB -1.374 30.402 31.823 -0.077 0.000 0.664 375 V HN 0.260 nan 8.190 nan 0.000 0.453 376 C N 0.218 119.430 119.300 -0.147 0.000 2.413 376 C HA -0.205 4.255 4.460 -0.000 0.000 0.276 376 C C 2.819 177.516 174.990 -0.489 0.000 1.236 376 C CA 1.900 60.795 59.018 -0.204 0.000 1.735 376 C CB -0.851 26.851 27.740 -0.063 0.000 2.031 376 C HN 0.724 nan 8.230 nan 0.000 0.474 377 E N -0.065 119.890 120.200 -0.409 0.000 2.110 377 E HA -0.271 4.079 4.350 -0.000 0.000 0.193 377 E C 1.683 177.950 176.600 -0.555 0.000 0.988 377 E CA 1.812 57.864 56.400 -0.580 0.000 0.804 377 E CB -0.398 29.296 29.700 -0.011 0.000 0.745 377 E HN 0.718 nan 8.360 nan 0.000 0.458 378 D N 0.112 120.348 120.400 -0.273 0.000 2.178 378 D HA -0.134 4.505 4.640 -0.000 0.000 0.201 378 D C 1.925 178.076 176.300 -0.249 0.000 0.980 378 D CA 0.985 54.886 54.000 -0.166 0.000 0.842 378 D CB -0.066 40.723 40.800 -0.018 0.000 0.948 378 D HN 0.273 nan 8.370 nan 0.000 0.472 379 I N -0.003 120.375 120.570 -0.320 0.000 2.133 379 I HA -0.099 4.071 4.170 -0.000 0.000 0.238 379 I C 2.560 178.426 176.117 -0.418 0.000 1.074 379 I CA 1.292 62.419 61.300 -0.287 0.000 1.342 379 I CB -0.654 37.203 38.000 -0.239 0.000 1.053 379 I HN 0.113 nan 8.210 nan 0.000 0.404 380 G N 0.511 108.851 108.800 -0.766 0.000 2.459 380 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.217 380 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.217 380 G C 1.775 176.252 174.900 -0.705 0.000 1.183 380 G CA 0.995 45.579 45.100 -0.859 0.000 0.776 380 G HN 0.283 nan 8.290 nan 0.000 0.552 381 R N 0.145 120.128 120.500 -0.862 0.000 2.075 381 R HA -0.007 4.333 4.340 -0.000 0.000 0.232 381 R C 2.722 178.688 176.300 -0.556 0.000 1.126 381 R CA 1.593 57.321 56.100 -0.620 0.000 0.963 381 R CB -0.302 29.714 30.300 -0.474 0.000 0.858 381 R HN 0.316 nan 8.270 nan 0.000 0.435 382 S N 1.020 116.488 115.700 -0.386 0.000 2.368 382 S HA -0.082 4.388 4.470 -0.000 0.000 0.225 382 S C 1.762 176.249 174.600 -0.188 0.000 1.030 382 S CA 0.844 58.907 58.200 -0.228 0.000 0.999 382 S CB -0.156 63.085 63.200 0.069 0.000 0.844 382 S HN 0.261 nan 8.310 nan 0.000 0.459 383 L N 1.094 122.210 121.223 -0.177 0.000 2.083 383 L HA -0.029 4.311 4.340 -0.000 0.000 0.209 383 L C 2.110 178.900 176.870 -0.134 0.000 1.083 383 L CA 1.459 56.230 54.840 -0.115 0.000 0.752 383 L CB -1.131 40.866 42.059 -0.103 0.000 0.899 383 L HN 0.367 nan 8.230 nan 0.000 0.433 384 L N -0.859 120.236 121.223 -0.214 0.000 2.072 384 L HA -0.173 4.167 4.340 -0.000 0.000 0.205 384 L C 2.648 179.381 176.870 -0.228 0.000 1.079 384 L CA 1.711 56.443 54.840 -0.180 0.000 0.752 384 L CB -0.655 41.275 42.059 -0.215 0.000 0.906 384 L HN 0.394 nan 8.230 nan 0.000 0.436 385 T N -3.385 110.878 114.554 -0.485 0.000 2.852 385 T HA -0.125 4.225 4.350 -0.000 0.000 0.256 385 T C 1.546 175.996 174.700 -0.417 0.000 1.038 385 T CA 0.885 62.586 62.100 -0.665 0.000 1.141 385 T CB -0.441 67.537 68.868 -1.484 0.000 0.869 385 T HN 0.182 nan 8.240 nan 0.000 0.439 386 Y N 1.332 121.571 120.300 -0.102 0.000 2.481 386 Y HA 0.528 5.078 4.550 -0.000 0.000 0.258 386 Y C 2.193 178.068 175.900 -0.041 0.000 1.103 386 Y CA -0.676 57.403 58.100 -0.035 0.000 1.287 386 Y CB -0.251 38.191 38.460 -0.030 0.000 1.108 386 Y HN 0.457 nan 8.280 nan 0.000 0.529 387 G N 0.989 109.822 108.800 0.054 0.000 2.176 387 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.253 387 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.253 387 G C 0.275 175.186 174.900 0.019 0.000 0.979 387 G CA 0.281 45.395 45.100 0.024 0.000 0.641 387 G HN 0.520 nan 8.290 nan 0.000 0.530 388 R N -2.056 118.472 120.500 0.046 0.000 2.728 388 R HA 0.699 5.039 4.340 -0.000 0.000 0.274 388 R C -0.964 175.357 176.300 0.036 0.000 1.030 388 R CA -1.128 54.978 56.100 0.011 0.000 0.876 388 R CB 0.736 31.025 30.300 -0.018 0.000 1.259 388 R HN 0.180 nan 8.270 nan 0.000 0.468 389 R N 1.580 122.074 120.500 -0.009 0.000 2.221 389 R HA 0.418 4.758 4.340 -0.000 0.000 0.327 389 R C -0.630 175.642 176.300 -0.046 0.000 1.033 389 R CA -0.298 55.807 56.100 0.008 0.000 0.887 389 R CB 0.605 30.893 30.300 -0.020 0.000 1.057 389 R HN 0.617 nan 8.270 nan 0.000 0.455 390 I N 8.083 128.614 120.570 -0.066 0.000 2.352 390 I HA 0.271 4.441 4.170 -0.000 0.000 0.290 390 I C -1.634 174.371 176.117 -0.186 0.000 1.036 390 I CA -2.063 59.044 61.300 -0.321 0.000 1.336 390 I CB 1.356 38.862 38.000 -0.822 0.000 1.407 390 I HN 0.537 nan 8.210 nan 0.000 0.497 391 P HA 0.122 nan 4.420 nan 0.000 0.274 391 P C 0.839 178.155 177.300 0.027 0.000 1.231 391 P CA -0.370 62.702 63.100 -0.047 0.000 0.790 391 P CB 1.322 32.979 31.700 -0.072 0.000 0.951 392 L N 1.541 122.859 121.223 0.160 0.000 2.081 392 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 392 L C 2.587 179.535 176.870 0.130 0.000 1.080 392 L CA 2.146 57.135 54.840 0.247 0.000 0.754 392 L CB -1.147 41.004 42.059 0.153 0.000 0.893 392 L HN 0.429 nan 8.230 nan 0.000 0.433 393 A N -0.382 122.446 122.820 0.013 0.000 1.972 393 A HA -0.247 4.072 4.320 -0.000 0.000 0.219 393 A C 2.289 179.849 177.584 -0.039 0.000 1.169 393 A CA 1.823 53.839 52.037 -0.035 0.000 0.635 393 A CB -0.411 18.551 19.000 -0.065 0.000 0.810 393 A HN 0.504 nan 8.150 nan 0.000 0.446 394 E N -1.289 118.849 120.200 -0.102 0.000 2.072 394 E HA -0.187 4.163 4.350 -0.000 0.000 0.190 394 E C 1.776 178.290 176.600 -0.143 0.000 0.982 394 E CA 0.892 57.175 56.400 -0.194 0.000 0.803 394 E CB -0.216 29.262 29.700 -0.370 0.000 0.755 394 E HN 0.801 nan 8.360 nan 0.000 0.453 395 W N 1.153 122.437 121.300 -0.026 0.000 2.338 395 W HA -0.186 4.474 4.660 -0.000 0.000 0.304 395 W C 2.406 178.940 176.519 0.024 0.000 1.212 395 W CA 0.868 58.211 57.345 -0.004 0.000 1.264 395 W CB -0.125 29.343 29.460 0.014 0.000 1.142 395 W HN 0.217 nan 8.180 nan 0.000 0.512 396 E N 0.521 120.870 120.200 0.249 0.000 2.058 396 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 396 E C 2.007 178.682 176.600 0.126 0.000 0.997 396 E CA 2.308 58.821 56.400 0.187 0.000 0.801 396 E CB -0.636 29.127 29.700 0.105 0.000 0.746 396 E HN 0.012 nan 8.360 nan 0.000 0.450 397 S N 0.203 115.941 115.700 0.064 0.000 2.368 397 S HA -0.133 4.337 4.470 -0.000 0.000 0.225 397 S C 1.969 176.600 174.600 0.051 0.000 1.030 397 S CA 1.351 59.572 58.200 0.035 0.000 0.999 397 S CB -0.286 62.906 63.200 -0.012 0.000 0.844 397 S HN 0.285 nan 8.310 nan 0.000 0.459 398 R N 0.500 121.038 120.500 0.064 0.000 2.092 398 R HA 0.064 4.404 4.340 -0.000 0.000 0.231 398 R C 2.184 178.556 176.300 0.120 0.000 1.119 398 R CA 1.214 57.365 56.100 0.085 0.000 0.970 398 R CB -0.419 29.947 30.300 0.110 0.000 0.864 398 R HN 0.401 nan 8.270 nan 0.000 0.440 399 I N 0.347 121.009 120.570 0.152 0.000 2.233 399 I HA -0.210 3.960 4.170 -0.000 0.000 0.243 399 I C 2.590 178.769 176.117 0.104 0.000 1.093 399 I CA 1.078 62.460 61.300 0.136 0.000 1.380 399 I CB -0.442 37.651 38.000 0.154 0.000 1.067 399 I HN 0.168 nan 8.210 nan 0.000 0.413 400 A N 1.368 124.249 122.820 0.102 0.000 1.948 400 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 400 A C 2.184 179.807 177.584 0.064 0.000 1.177 400 A CA 2.176 54.263 52.037 0.083 0.000 0.636 400 A CB -0.851 18.197 19.000 0.080 0.000 0.815 400 A HN 0.688 nan 8.150 nan 0.000 0.449 401 E N -0.313 119.922 120.200 0.060 0.000 2.418 401 E HA 0.073 4.423 4.350 -0.000 0.000 0.197 401 E C -0.140 176.491 176.600 0.052 0.000 1.026 401 E CA 0.362 56.791 56.400 0.049 0.000 0.862 401 E CB -0.346 29.379 29.700 0.042 0.000 0.799 401 E HN 0.272 nan 8.360 nan 0.000 0.518 402 V N 3.336 123.287 119.914 0.062 0.000 2.555 402 V HA 0.113 4.233 4.120 -0.000 0.000 0.286 402 V C -0.049 176.076 176.094 0.052 0.000 1.044 402 V CA 0.014 62.350 62.300 0.061 0.000 1.026 402 V CB 0.880 32.745 31.823 0.070 0.000 0.981 402 V HN 0.389 nan 8.190 nan 0.000 0.480 403 D N 3.753 124.180 120.400 0.046 0.000 2.732 403 D HA 0.539 5.179 4.640 -0.000 0.000 0.292 403 D C 0.772 177.094 176.300 0.038 0.000 1.135 403 D CA -0.105 53.918 54.000 0.038 0.000 1.071 403 D CB 1.439 42.258 40.800 0.032 0.000 1.457 403 D HN 0.412 nan 8.370 nan 0.000 0.547 404 A N -0.122 122.717 122.820 0.031 0.000 1.908 404 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 404 A C 2.134 179.735 177.584 0.029 0.000 1.181 404 A CA 2.140 54.195 52.037 0.029 0.000 0.627 404 A CB -0.784 18.229 19.000 0.021 0.000 0.818 404 A HN 0.582 nan 8.150 nan 0.000 0.445 405 R N -0.363 120.152 120.500 0.025 0.000 2.083 405 R HA -0.117 4.223 4.340 -0.000 0.000 0.237 405 R C 1.971 178.290 176.300 0.031 0.000 1.137 405 R CA 1.957 58.070 56.100 0.022 0.000 0.951 405 R CB -0.483 29.828 30.300 0.018 0.000 0.851 405 R HN 0.321 nan 8.270 nan 0.000 0.434 406 V N 0.445 120.382 119.914 0.039 0.000 2.407 406 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 406 V C 2.405 178.537 176.094 0.063 0.000 1.055 406 V CA 1.548 63.878 62.300 0.051 0.000 1.049 406 V CB -0.202 31.654 31.823 0.056 0.000 0.662 406 V HN 0.203 nan 8.190 nan 0.000 0.455 407 V N -0.206 119.745 119.914 0.061 0.000 2.358 407 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 407 V C 2.581 178.722 176.094 0.079 0.000 1.047 407 V CA 2.024 64.369 62.300 0.074 0.000 1.035 407 V CB -0.724 31.139 31.823 0.067 0.000 0.658 407 V HN 0.482 nan 8.190 nan 0.000 0.452 408 R N -0.121 120.413 120.500 0.055 0.000 2.073 408 R HA -0.151 4.189 4.340 -0.000 0.000 0.234 408 R C 2.313 178.639 176.300 0.043 0.000 1.134 408 R CA 1.725 57.851 56.100 0.044 0.000 0.952 408 R CB -0.297 30.012 30.300 0.015 0.000 0.850 408 R HN 0.621 nan 8.270 nan 0.000 0.433 409 E N 0.127 120.349 120.200 0.038 0.000 2.072 409 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 409 E C 2.055 178.688 176.600 0.056 0.000 0.985 409 E CA 1.288 57.706 56.400 0.029 0.000 0.801 409 E CB 0.042 29.756 29.700 0.024 0.000 0.750 409 E HN 0.107 nan 8.360 nan 0.000 0.452 410 V N 0.867 120.839 119.914 0.096 0.000 2.379 410 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 410 V C 2.423 178.647 176.094 0.217 0.000 1.044 410 V CA 1.249 63.647 62.300 0.162 0.000 1.036 410 V CB -0.362 31.557 31.823 0.160 0.000 0.664 410 V HN 0.438 nan 8.190 nan 0.000 0.453 411 C N -0.269 119.147 119.300 0.194 0.000 2.432 411 C HA -0.131 4.329 4.460 -0.000 0.000 0.277 411 C C 3.178 178.333 174.990 0.274 0.000 1.249 411 C CA 1.468 60.664 59.018 0.297 0.000 1.725 411 C CB -0.976 26.939 27.740 0.292 0.000 2.028 411 C HN 0.591 nan 8.230 nan 0.000 0.477 412 S N 0.344 116.144 115.700 0.167 0.000 2.370 412 S HA -0.244 4.226 4.470 -0.000 0.000 0.226 412 S C 1.895 176.554 174.600 0.099 0.000 1.033 412 S CA 1.746 60.031 58.200 0.141 0.000 1.011 412 S CB -0.375 62.825 63.200 -0.001 0.000 0.852 412 S HN 0.713 nan 8.310 nan 0.000 0.457 413 K N -0.147 120.242 120.400 -0.017 0.000 2.063 413 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 413 K C 1.532 177.882 176.600 -0.416 0.000 1.048 413 K CA 1.543 57.691 56.287 -0.233 0.000 0.928 413 K CB -0.179 32.105 32.500 -0.359 0.000 0.713 413 K HN 0.434 nan 8.250 nan 0.000 0.442 414 Y N -1.635 118.560 120.300 -0.176 0.000 2.479 414 Y HA 0.094 4.644 4.550 -0.000 0.000 0.283 414 Y C 1.542 177.181 175.900 -0.434 0.000 1.109 414 Y CA 0.250 58.127 58.100 -0.373 0.000 1.239 414 Y CB 0.253 38.366 38.460 -0.579 0.000 1.108 414 Y HN -0.025 nan 8.280 nan 0.000 0.548 415 F N -2.345 117.581 119.950 -0.041 0.000 2.343 415 F HA 0.091 4.618 4.527 -0.000 0.000 0.286 415 F C 0.577 176.361 175.800 -0.027 0.000 1.057 415 F CA -0.638 57.280 58.000 -0.136 0.000 1.365 415 F CB -0.820 38.057 39.000 -0.205 0.000 1.114 415 F HN -0.210 nan 8.300 nan 0.000 0.545 416 Y N 2.980 123.380 120.300 0.166 0.000 2.770 416 Y HA 0.039 4.589 4.550 -0.000 0.000 0.342 416 Y C 0.713 176.675 175.900 0.103 0.000 1.221 416 Y CA -0.214 57.961 58.100 0.124 0.000 1.560 416 Y CB -0.700 37.812 38.460 0.088 0.000 1.213 416 Y HN 0.224 nan 8.280 nan 0.000 0.525 417 D N 2.857 122.989 120.400 -0.446 0.000 2.689 417 D HA -0.216 4.424 4.640 -0.000 0.000 0.237 417 D C -1.118 175.160 176.300 -0.036 0.000 1.148 417 D CA 0.787 54.665 54.000 -0.203 0.000 0.656 417 D CB -0.542 40.103 40.800 -0.258 0.000 1.050 417 D HN 0.559 nan 8.370 nan 0.000 0.426 418 Q N -0.361 119.433 119.800 -0.011 0.000 2.345 418 Q HA 0.461 4.801 4.340 -0.000 0.000 0.268 418 Q C -0.157 175.877 176.000 0.057 0.000 1.054 418 Q CA -0.533 55.273 55.803 0.005 0.000 0.835 418 Q CB 1.906 30.614 28.738 -0.050 0.000 1.339 418 Q HN 0.286 nan 8.270 nan 0.000 0.447 419 C N 4.259 123.626 119.300 0.112 0.000 2.499 419 C HA 0.419 4.879 4.460 -0.000 0.000 0.386 419 C C -1.559 173.609 174.990 0.296 0.000 1.293 419 C CA -0.608 58.548 59.018 0.230 0.000 1.884 419 C CB -0.165 27.750 27.740 0.291 0.000 2.509 419 C HN 0.539 nan 8.230 nan 0.000 0.566 420 P HA 0.532 nan 4.420 nan 0.000 0.283 420 P C -1.285 176.262 177.300 0.412 0.000 1.278 420 P CA -0.358 62.942 63.100 0.333 0.000 0.834 420 P CB 1.359 33.194 31.700 0.225 0.000 1.150 421 A N 0.711 123.732 122.820 0.336 0.000 2.318 421 A HA 0.626 4.946 4.320 -0.000 0.000 0.324 421 A C -0.735 176.942 177.584 0.155 0.000 1.170 421 A CA -0.642 51.461 52.037 0.110 0.000 0.810 421 A CB 0.752 19.650 19.000 -0.170 0.000 1.198 421 A HN 0.289 nan 8.150 nan 0.000 0.484 422 V N 1.119 121.117 119.914 0.140 0.000 2.656 422 V HA 0.795 4.915 4.120 -0.000 0.000 0.307 422 V C 0.159 176.301 176.094 0.080 0.000 1.051 422 V CA -0.288 62.092 62.300 0.132 0.000 0.893 422 V CB 1.619 33.551 31.823 0.181 0.000 0.999 422 V HN 1.318 nan 8.190 nan 0.000 0.426 423 A N 2.861 125.722 122.820 0.068 0.000 2.374 423 A HA 0.966 5.286 4.320 -0.000 0.000 0.305 423 A C -0.102 177.545 177.584 0.105 0.000 1.053 423 A CA -0.137 51.955 52.037 0.091 0.000 0.726 423 A CB 1.829 20.890 19.000 0.103 0.000 1.229 423 A HN 1.232 nan 8.150 nan 0.000 0.431 424 G N 0.148 109.050 108.800 0.170 0.000 2.620 424 G HA2 0.693 4.653 3.960 -0.000 0.000 0.301 424 G HA3 0.693 4.653 3.960 -0.000 0.000 0.301 424 G C -1.782 173.335 174.900 0.363 0.000 1.347 424 G CA -0.467 44.749 45.100 0.194 0.000 0.971 424 G HN 1.014 nan 8.290 nan 0.000 0.488 425 F N 1.025 121.050 119.950 0.125 0.000 2.604 425 F HA 0.706 5.233 4.527 -0.000 0.000 0.316 425 F C 0.332 176.163 175.800 0.052 0.000 1.136 425 F CA 0.240 58.295 58.000 0.092 0.000 0.989 425 F CB 1.575 40.598 39.000 0.040 0.000 1.258 425 F HN 1.603 nan 8.300 nan 0.000 0.451 426 G N 5.559 114.226 108.800 -0.220 0.000 2.378 426 G HA2 0.003 3.963 3.960 -0.000 0.000 0.198 426 G HA3 0.003 3.963 3.960 -0.000 0.000 0.198 426 G C -3.070 171.792 174.900 -0.064 0.000 1.223 426 G CA -0.488 44.437 45.100 -0.292 0.000 1.088 426 G HN 0.523 nan 8.290 nan 0.000 0.530 427 P HA 0.332 nan 4.420 nan 0.000 0.252 427 P C 0.703 178.054 177.300 0.086 0.000 1.727 427 P CA 0.087 63.199 63.100 0.020 0.000 1.134 427 P CB -0.931 30.761 31.700 -0.013 0.000 1.876 428 I N -1.301 119.322 120.570 0.089 0.000 3.805 428 I HA 0.293 4.463 4.170 -0.000 0.000 0.337 428 I C 1.303 177.477 176.117 0.096 0.000 1.539 428 I CA -0.404 60.958 61.300 0.104 0.000 1.176 428 I CB -0.114 37.956 38.000 0.116 0.000 1.248 428 I HN 0.045 nan 8.210 nan 0.000 0.437 429 E N 1.675 121.930 120.200 0.093 0.000 2.153 429 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 429 E C 1.864 178.504 176.600 0.067 0.000 0.988 429 E CA 1.121 57.567 56.400 0.078 0.000 0.811 429 E CB 0.138 29.886 29.700 0.080 0.000 0.746 429 E HN 0.746 nan 8.360 nan 0.000 0.466 430 Q N 0.472 120.314 119.800 0.070 0.000 2.360 430 Q HA 0.032 4.372 4.340 -0.000 0.000 0.202 430 Q C -0.053 175.978 176.000 0.052 0.000 0.915 430 Q CA -0.358 55.472 55.803 0.044 0.000 0.943 430 Q CB 0.237 28.985 28.738 0.016 0.000 1.064 430 Q HN 0.151 nan 8.270 nan 0.000 0.511 431 L N 2.501 123.768 121.223 0.073 0.000 2.462 431 L HA 0.230 4.570 4.340 -0.000 0.000 0.272 431 L C -2.358 174.549 176.870 0.063 0.000 1.166 431 L CA -1.315 53.575 54.840 0.083 0.000 0.880 431 L CB 0.411 42.525 42.059 0.091 0.000 1.142 431 L HN -0.068 nan 8.230 nan 0.000 0.473 432 P HA 0.031 nan 4.420 nan 0.000 0.268 432 P C -1.170 176.153 177.300 0.039 0.000 1.208 432 P CA -0.176 62.942 63.100 0.030 0.000 0.777 432 P CB 0.329 32.036 31.700 0.011 0.000 0.875 433 D N 0.625 121.046 120.400 0.035 0.000 2.423 433 D HA -0.108 4.532 4.640 -0.000 0.000 0.238 433 D C 0.891 177.230 176.300 0.065 0.000 1.142 433 D CA 0.059 54.096 54.000 0.062 0.000 0.884 433 D CB 0.272 41.102 40.800 0.049 0.000 1.199 433 D HN 0.389 nan 8.370 nan 0.000 0.438 434 Y N 3.347 123.658 120.300 0.018 0.000 2.151 434 Y HA -0.280 4.270 4.550 -0.000 0.000 0.284 434 Y C 1.783 177.693 175.900 0.018 0.000 1.166 434 Y CA 1.824 59.936 58.100 0.020 0.000 1.163 434 Y CB -0.131 38.339 38.460 0.017 0.000 0.974 434 Y HN 0.506 nan 8.280 nan 0.000 0.511 435 N N -0.006 118.756 118.700 0.105 0.000 2.120 435 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 435 N C 1.816 177.283 175.510 -0.072 0.000 1.024 435 N CA 1.276 54.352 53.050 0.043 0.000 0.852 435 N CB -0.224 38.311 38.487 0.080 0.000 1.003 435 N HN 0.359 nan 8.380 nan 0.000 0.424 436 R N 0.944 121.404 120.500 -0.065 0.000 2.092 436 R HA 0.059 4.399 4.340 -0.000 0.000 0.231 436 R C 2.326 178.532 176.300 -0.157 0.000 1.119 436 R CA 0.409 56.456 56.100 -0.089 0.000 0.970 436 R CB -0.771 29.502 30.300 -0.045 0.000 0.864 436 R HN 0.347 nan 8.270 nan 0.000 0.440 437 I N 0.457 120.907 120.570 -0.200 0.000 2.252 437 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 437 I C 2.607 178.534 176.117 -0.317 0.000 1.102 437 I CA 1.051 62.205 61.300 -0.242 0.000 1.385 437 I CB -0.202 37.635 38.000 -0.272 0.000 1.064 437 I HN 0.010 nan 8.210 nan 0.000 0.414 438 R N 1.029 121.266 120.500 -0.438 0.000 2.120 438 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 438 R C 2.154 178.289 176.300 -0.274 0.000 1.123 438 R CA 1.728 57.636 56.100 -0.320 0.000 0.975 438 R CB -0.565 29.603 30.300 -0.220 0.000 0.866 438 R HN 0.163 nan 8.270 nan 0.000 0.446 439 S N -0.927 114.563 115.700 -0.349 0.000 2.481 439 S HA 0.049 4.519 4.470 -0.000 0.000 0.231 439 S C 1.554 175.605 174.600 -0.915 0.000 0.996 439 S CA 0.840 58.596 58.200 -0.740 0.000 0.942 439 S CB 0.132 63.087 63.200 -0.408 0.000 0.768 439 S HN 0.638 nan 8.310 nan 0.000 0.520 440 G N 0.712 109.223 108.800 -0.481 0.000 2.744 440 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.211 440 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.211 440 G C 0.969 175.687 174.900 -0.302 0.000 1.143 440 G CA 0.128 45.011 45.100 -0.361 0.000 0.788 440 G HN 0.341 nan 8.290 nan 0.000 0.534 441 M N 0.581 119.987 119.600 -0.323 0.000 2.563 441 M HA 0.298 4.777 4.480 -0.000 0.000 0.231 441 M C 1.063 177.231 176.300 -0.220 0.000 1.136 441 M CA -0.027 55.179 55.300 -0.155 0.000 1.026 441 M CB -0.776 31.784 32.600 -0.066 0.000 1.597 441 M HN 0.512 nan 8.290 nan 0.000 0.495 442 F N -3.787 116.028 119.950 -0.225 0.000 3.020 442 F HA 0.457 4.984 4.527 -0.000 0.000 0.392 442 F C -0.247 175.536 175.800 -0.028 0.000 1.018 442 F CA -0.977 56.846 58.000 -0.295 0.000 1.045 442 F CB -0.335 38.425 39.000 -0.400 0.000 1.261 442 F HN -0.027 nan 8.300 nan 0.000 0.549 443 W N 0.000 121.186 121.300 -0.190 0.000 2.388 443 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 443 W CA 0.000 nan 57.345 nan 0.000 1.226 443 W CB 0.000 nan 29.460 nan 0.000 1.126 443 W HN 0.000 nan 8.180 nan 0.000 0.535