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 1ntm_1_A DATA FIRST_RESID 1 DATA SEQUENCE TATYAQALQS VPETQVSQLD NGLRVASEQS SQPTCTVGVW IDAGSRYESE DATA SEQUENCE KNNGAGYFVE HLAFKGTKNR PGNALEKEVE SMGAHLNAYS TREHTAYYIK DATA SEQUENCE ALSKDLPKAV ELLADIVQNC SLEDSQIEKE RDVILQELQE NDTSMRDVVF DATA SEQUENCE NYLHATAFQG TPLAQSVEGP SENVRKLSRA DLTEYLSRHY KAPRMVLAAA DATA SEQUENCE GGLEHRQLLD LAQKHFSGLS GTYDEDAVPT LSPCRFTGSQ ICHREDGLPL DATA SEQUENCE AHVAIAVEGP GWAHPDNVAL QVANAIIGHY DCTYGGGAHL SSPLASIAAT DATA SEQUENCE NKLCQSFQTF NICYADTGLL GAHFVCDHMS IDDMMFVLQG QWMRLCTSAT DATA SEQUENCE ESEVLRGKNL LRNALVSHLD GTTPVCEDIG RSLLTYGRRI PLAEWESRIA DATA SEQUENCE EVDARVVREV CSKYFYDQCP AVAGFGPIEQ LPDYNRIRSG MFWLRF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.711 174.700 0.018 0.000 1.109 1 T CA 0.000 62.109 62.100 0.015 0.000 1.349 1 T CB 0.000 68.878 68.868 0.017 0.000 0.612 2 A N 2.227 125.058 122.820 0.018 0.000 2.548 2 A HA 0.516 4.836 4.320 -0.000 0.000 0.247 2 A C 1.074 178.678 177.584 0.033 0.000 1.067 2 A CA 0.548 52.596 52.037 0.018 0.000 0.757 2 A CB -0.552 18.456 19.000 0.014 0.000 0.996 2 A HN 1.126 nan 8.150 nan 0.000 0.504 3 T N 0.755 115.329 114.554 0.034 0.000 2.788 3 T HA 0.203 4.553 4.350 -0.000 0.000 0.287 3 T C 1.000 175.753 174.700 0.089 0.000 1.007 3 T CA 0.513 62.652 62.100 0.065 0.000 1.005 3 T CB 0.196 69.098 68.868 0.056 0.000 1.012 3 T HN 0.741 nan 8.240 nan 0.000 0.530 4 Y N 1.895 122.201 120.300 0.011 0.000 2.097 4 Y HA -0.026 4.524 4.550 -0.000 0.000 0.282 4 Y C 2.634 178.544 175.900 0.016 0.000 1.152 4 Y CA 2.106 60.214 58.100 0.015 0.000 1.136 4 Y CB -1.267 37.204 38.460 0.017 0.000 0.975 4 Y HN 0.840 nan 8.280 nan 0.000 0.498 5 A N 0.840 123.543 122.820 -0.194 0.000 1.870 5 A HA -0.387 3.933 4.320 -0.000 0.000 0.219 5 A C 2.149 179.609 177.584 -0.207 0.000 1.224 5 A CA 2.723 54.601 52.037 -0.264 0.000 0.650 5 A CB -1.285 17.677 19.000 -0.064 0.000 0.836 5 A HN 0.726 nan 8.150 nan 0.000 0.454 6 Q N -1.045 118.696 119.800 -0.097 0.000 2.096 6 Q HA -0.237 4.102 4.340 -0.000 0.000 0.208 6 Q C 2.408 178.357 176.000 -0.086 0.000 0.993 6 Q CA 1.690 57.450 55.803 -0.071 0.000 0.862 6 Q CB -0.516 28.204 28.738 -0.031 0.000 0.915 6 Q HN 0.733 nan 8.270 nan 0.000 0.416 7 A N 0.742 123.510 122.820 -0.086 0.000 2.032 7 A HA -0.187 4.133 4.320 -0.000 0.000 0.221 7 A C 2.026 179.551 177.584 -0.098 0.000 1.165 7 A CA 1.312 53.309 52.037 -0.067 0.000 0.645 7 A CB -0.620 18.368 19.000 -0.020 0.000 0.807 7 A HN 0.310 nan 8.150 nan 0.000 0.453 8 L N -1.537 119.576 121.223 -0.182 0.000 2.179 8 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 8 L C 2.670 179.481 176.870 -0.098 0.000 1.096 8 L CA 1.085 55.830 54.840 -0.157 0.000 0.779 8 L CB -0.429 41.484 42.059 -0.244 0.000 0.922 8 L HN 0.411 nan 8.230 nan 0.000 0.443 9 Q N -0.330 119.413 119.800 -0.095 0.000 2.297 9 Q HA -0.132 4.207 4.340 -0.000 0.000 0.204 9 Q C 2.383 178.353 176.000 -0.050 0.000 0.962 9 Q CA 1.428 57.191 55.803 -0.067 0.000 0.879 9 Q CB 0.047 28.748 28.738 -0.062 0.000 0.947 9 Q HN 0.599 nan 8.270 nan 0.000 0.462 10 S N -0.678 114.994 115.700 -0.046 0.000 2.453 10 S HA -0.008 4.462 4.470 -0.000 0.000 0.231 10 S C 0.913 175.498 174.600 -0.026 0.000 1.005 10 S CA -0.122 58.059 58.200 -0.032 0.000 0.949 10 S CB -0.130 63.054 63.200 -0.025 0.000 0.774 10 S HN 0.021 nan 8.310 nan 0.000 0.510 11 V N 4.405 124.302 119.914 -0.028 0.000 2.446 11 V HA 0.246 4.366 4.120 -0.000 0.000 0.276 11 V C -2.078 174.001 176.094 -0.025 0.000 1.030 11 V CA -1.576 60.711 62.300 -0.021 0.000 1.033 11 V CB -0.421 31.394 31.823 -0.014 0.000 0.993 11 V HN 0.324 nan 8.190 nan 0.000 0.477 12 P HA 0.060 nan 4.420 nan 0.000 0.265 12 P C 0.025 177.303 177.300 -0.037 0.000 1.187 12 P CA -0.029 63.054 63.100 -0.029 0.000 0.766 12 P CB 0.494 32.181 31.700 -0.023 0.000 0.820 13 E N 1.386 121.557 120.200 -0.048 0.000 2.344 13 E HA 0.068 4.418 4.350 -0.000 0.000 0.270 13 E C -0.364 176.191 176.600 -0.074 0.000 1.021 13 E CA -0.143 56.221 56.400 -0.060 0.000 0.887 13 E CB 0.382 30.042 29.700 -0.067 0.000 0.997 13 E HN 0.357 nan 8.360 nan 0.000 0.429 14 T N 5.014 119.524 114.554 -0.073 0.000 2.867 14 T HA -0.014 4.336 4.350 -0.000 0.000 0.297 14 T C -0.130 174.486 174.700 -0.139 0.000 0.989 14 T CA -0.010 62.038 62.100 -0.087 0.000 1.159 14 T CB 0.451 69.278 68.868 -0.067 0.000 0.928 14 T HN 0.341 nan 8.240 nan 0.000 0.538 15 Q N 2.903 122.574 119.800 -0.216 0.000 2.274 15 Q HA 0.408 4.748 4.340 -0.000 0.000 0.256 15 Q C -0.340 175.393 176.000 -0.446 0.000 0.927 15 Q CA -0.375 55.163 55.803 -0.443 0.000 0.939 15 Q CB 1.569 29.845 28.738 -0.771 0.000 1.201 15 Q HN 0.443 nan 8.270 nan 0.000 0.426 16 V N 0.626 120.365 119.914 -0.291 0.000 2.667 16 V HA 0.759 4.878 4.120 -0.000 0.000 0.308 16 V C 0.085 176.196 176.094 0.028 0.000 1.048 16 V CA -0.689 61.562 62.300 -0.082 0.000 0.928 16 V CB 1.985 33.777 31.823 -0.052 0.000 1.004 16 V HN 0.717 nan 8.190 nan 0.000 0.444 17 S N 1.195 116.971 115.700 0.127 0.000 2.547 17 S HA 0.589 5.058 4.470 -0.000 0.000 0.270 17 S C -1.443 173.193 174.600 0.059 0.000 1.150 17 S CA -0.597 57.686 58.200 0.139 0.000 0.850 17 S CB 2.146 65.499 63.200 0.256 0.000 1.118 17 S HN 0.854 nan 8.310 nan 0.000 0.461 18 Q N 1.882 121.703 119.800 0.035 0.000 2.347 18 Q HA 0.656 4.996 4.340 -0.000 0.000 0.271 18 Q C -1.684 174.323 176.000 0.011 0.000 1.064 18 Q CA -0.699 55.113 55.803 0.014 0.000 0.800 18 Q CB 1.290 30.034 28.738 0.011 0.000 1.304 18 Q HN 0.532 nan 8.270 nan 0.000 0.438 19 L N 2.342 123.568 121.223 0.005 0.000 2.399 19 L HA 0.230 4.570 4.340 -0.000 0.000 0.266 19 L C -0.393 176.488 176.870 0.019 0.000 1.114 19 L CA 0.252 55.101 54.840 0.014 0.000 0.804 19 L CB 1.045 43.117 42.059 0.021 0.000 1.146 19 L HN 0.652 nan 8.230 nan 0.000 0.451 20 D N 3.269 123.683 120.400 0.023 0.000 2.441 20 D HA 0.057 4.697 4.640 -0.000 0.000 0.243 20 D C 0.383 176.702 176.300 0.032 0.000 1.257 20 D CA 0.480 54.494 54.000 0.024 0.000 1.027 20 D CB 0.397 41.211 40.800 0.024 0.000 1.084 20 D HN 0.447 nan 8.370 nan 0.000 0.514 21 N N -0.136 118.581 118.700 0.028 0.000 2.493 21 N HA -0.065 4.675 4.740 -0.000 0.000 0.313 21 N C 1.109 176.628 175.510 0.015 0.000 0.648 21 N CA 0.923 53.993 53.050 0.034 0.000 0.686 21 N CB 0.429 38.943 38.487 0.045 0.000 2.364 21 N HN 0.437 nan 8.380 nan 0.000 1.326 22 G N 1.116 109.920 108.800 0.007 0.000 2.296 22 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.188 22 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.188 22 G C -0.230 174.662 174.900 -0.013 0.000 1.000 22 G CA 0.080 45.176 45.100 -0.006 0.000 0.672 22 G HN 0.233 nan 8.290 nan 0.000 0.483 23 L N 2.109 123.325 121.223 -0.011 0.000 2.433 23 L HA 0.403 4.743 4.340 -0.000 0.000 0.275 23 L C 0.461 177.306 176.870 -0.042 0.000 1.128 23 L CA -0.064 54.754 54.840 -0.036 0.000 0.875 23 L CB 0.307 42.340 42.059 -0.045 0.000 1.171 23 L HN 0.201 nan 8.230 nan 0.000 0.463 24 R N 3.523 123.996 120.500 -0.045 0.000 2.221 24 R HA 0.282 4.622 4.340 -0.000 0.000 0.327 24 R C -0.553 175.720 176.300 -0.046 0.000 1.033 24 R CA -0.304 55.778 56.100 -0.031 0.000 0.887 24 R CB 1.665 31.951 30.300 -0.024 0.000 1.057 24 R HN 0.475 nan 8.270 nan 0.000 0.455 25 V N 3.167 123.066 119.914 -0.025 0.000 2.311 25 V HA 0.727 4.847 4.120 -0.000 0.000 0.275 25 V C -0.654 175.493 176.094 0.088 0.000 1.022 25 V CA -0.247 62.035 62.300 -0.031 0.000 0.830 25 V CB 0.927 32.696 31.823 -0.089 0.000 1.012 25 V HN 0.838 nan 8.190 nan 0.000 0.452 26 A N 5.360 128.215 122.820 0.060 0.000 2.380 26 A HA 1.010 5.330 4.320 -0.000 0.000 0.315 26 A C -0.129 177.506 177.584 0.084 0.000 1.101 26 A CA -0.023 52.070 52.037 0.093 0.000 0.771 26 A CB 2.107 21.103 19.000 -0.007 0.000 1.287 26 A HN 1.791 nan 8.150 nan 0.000 0.436 27 S N 0.253 116.016 115.700 0.105 0.000 2.596 27 S HA 0.711 5.181 4.470 -0.000 0.000 0.270 27 S C -1.228 173.379 174.600 0.012 0.000 1.155 27 S CA -0.586 57.664 58.200 0.083 0.000 0.827 27 S CB 1.837 65.157 63.200 0.200 0.000 1.130 27 S HN 0.879 nan 8.310 nan 0.000 0.467 28 E N 1.033 121.236 120.200 0.004 0.000 2.373 28 E HA 0.227 4.577 4.350 -0.000 0.000 0.251 28 E C -0.938 175.662 176.600 0.001 0.000 0.923 28 E CA -0.277 56.115 56.400 -0.014 0.000 0.798 28 E CB 1.413 31.096 29.700 -0.028 0.000 1.303 28 E HN 0.717 nan 8.360 nan 0.000 0.412 29 Q N 2.930 122.735 119.800 0.008 0.000 2.352 29 Q HA 0.274 4.614 4.340 -0.000 0.000 0.260 29 Q C -0.651 175.352 176.000 0.004 0.000 0.976 29 Q CA 0.118 55.930 55.803 0.014 0.000 0.881 29 Q CB 0.956 29.707 28.738 0.022 0.000 1.235 29 Q HN 0.560 nan 8.270 nan 0.000 0.419 30 S N 0.887 116.591 115.700 0.006 0.000 2.851 30 S HA 0.393 4.862 4.470 -0.000 0.000 0.313 30 S C 0.099 174.703 174.600 0.006 0.000 1.163 30 S CA -0.163 58.039 58.200 0.003 0.000 0.850 30 S CB 1.098 64.297 63.200 -0.000 0.000 1.245 30 S HN 0.757 nan 8.310 nan 0.000 0.558 31 S N -0.729 114.974 115.700 0.005 0.000 2.556 31 S HA 0.226 4.696 4.470 -0.000 0.000 0.216 31 S C 0.458 175.062 174.600 0.008 0.000 0.970 31 S CA -0.191 58.013 58.200 0.007 0.000 0.912 31 S CB -0.507 62.696 63.200 0.006 0.000 0.790 31 S HN 0.662 nan 8.310 nan 0.000 0.504 32 Q N 2.212 122.017 119.800 0.008 0.000 2.428 32 Q HA 0.208 4.548 4.340 -0.000 0.000 0.276 32 Q C -1.929 174.079 176.000 0.013 0.000 1.059 32 Q CA -0.858 54.951 55.803 0.009 0.000 0.923 32 Q CB 0.624 29.366 28.738 0.007 0.000 1.283 32 Q HN 0.204 nan 8.270 nan 0.000 0.447 33 P HA 0.106 nan 4.420 nan 0.000 0.255 33 P C -0.738 176.575 177.300 0.022 0.000 1.248 33 P CA 0.330 63.440 63.100 0.017 0.000 0.807 33 P CB 0.844 32.553 31.700 0.016 0.000 1.150 34 T N -0.255 114.313 114.554 0.023 0.000 2.916 34 T HA 0.579 4.929 4.350 -0.000 0.000 0.292 34 T C -0.570 174.149 174.700 0.031 0.000 1.055 34 T CA -0.300 61.818 62.100 0.030 0.000 1.009 34 T CB 1.470 70.355 68.868 0.028 0.000 1.118 34 T HN 0.081 nan 8.240 nan 0.000 0.497 35 C N 0.030 119.356 119.300 0.043 0.000 3.332 35 C HA 0.932 5.392 4.460 -0.000 0.000 0.329 35 C C -0.908 174.124 174.990 0.070 0.000 1.434 35 C CA -0.702 58.344 59.018 0.047 0.000 1.314 35 C CB 1.165 28.933 27.740 0.047 0.000 1.664 35 C HN 0.772 nan 8.230 nan 0.000 0.457 36 T N 1.452 116.052 114.554 0.076 0.000 2.879 36 T HA 0.693 5.043 4.350 -0.000 0.000 0.290 36 T C -0.626 174.163 174.700 0.148 0.000 0.993 36 T CA -0.321 61.853 62.100 0.124 0.000 0.975 36 T CB 1.432 70.355 68.868 0.092 0.000 0.981 36 T HN 1.073 nan 8.240 nan 0.000 0.439 37 V N 0.896 120.933 119.914 0.205 0.000 2.823 37 V HA 1.070 5.189 4.120 -0.000 0.000 0.312 37 V C 0.354 176.649 176.094 0.334 0.000 1.072 37 V CA -0.721 61.710 62.300 0.218 0.000 0.937 37 V CB 1.763 33.680 31.823 0.156 0.000 1.013 37 V HN 1.174 nan 8.190 nan 0.000 0.430 38 G N 0.741 109.782 108.800 0.402 0.000 2.451 38 G HA2 0.544 4.504 3.960 -0.000 0.000 0.292 38 G HA3 0.544 4.504 3.960 -0.000 0.000 0.292 38 G C -2.138 173.019 174.900 0.428 0.000 1.427 38 G CA -0.525 44.840 45.100 0.442 0.000 0.792 38 G HN 0.671 nan 8.290 nan 0.000 0.498 39 V N 1.077 121.113 119.914 0.202 0.000 2.384 39 V HA 0.506 4.626 4.120 -0.000 0.000 0.287 39 V C -0.731 175.354 176.094 -0.015 0.000 1.020 39 V CA -0.532 61.869 62.300 0.169 0.000 0.850 39 V CB 1.482 33.394 31.823 0.148 0.000 0.987 39 V HN 0.619 nan 8.190 nan 0.000 0.436 40 W N 6.307 127.570 121.300 -0.062 0.000 2.329 40 W HA 0.592 5.252 4.660 -0.000 0.000 0.312 40 W C -0.592 175.850 176.519 -0.128 0.000 1.054 40 W CA -0.503 56.773 57.345 -0.115 0.000 1.245 40 W CB 1.657 31.040 29.460 -0.128 0.000 1.255 40 W HN 0.401 nan 8.180 nan 0.000 0.436 41 I N 2.692 123.217 120.570 -0.075 0.000 2.493 41 I HA 0.100 4.270 4.170 -0.000 0.000 0.298 41 I C 0.592 176.701 176.117 -0.013 0.000 0.998 41 I CA -0.622 60.607 61.300 -0.117 0.000 1.137 41 I CB 1.728 39.516 38.000 -0.353 0.000 1.310 41 I HN 0.179 nan 8.210 nan 0.000 0.445 42 D N 5.183 125.573 120.400 -0.018 0.000 3.032 42 D HA 0.306 4.946 4.640 -0.000 0.000 0.241 42 D C -0.244 175.896 176.300 -0.267 0.000 1.196 42 D CA 0.210 54.220 54.000 0.016 0.000 0.927 42 D CB 0.222 41.034 40.800 0.020 0.000 1.129 42 D HN 0.577 nan 8.370 nan 0.000 0.458 43 A N -0.180 122.545 122.820 -0.159 0.000 2.343 43 A HA 0.743 5.062 4.320 -0.000 0.000 0.316 43 A C 0.464 178.092 177.584 0.074 0.000 1.104 43 A CA -0.405 51.497 52.037 -0.226 0.000 0.768 43 A CB 1.932 20.931 19.000 -0.002 0.000 1.213 43 A HN 0.305 nan 8.150 nan 0.000 0.456 44 G N -0.188 108.743 108.800 0.218 0.000 3.265 44 G HA2 0.501 4.461 3.960 -0.000 0.000 0.171 44 G HA3 0.501 4.461 3.960 -0.000 0.000 0.171 44 G C 0.625 175.660 174.900 0.225 0.000 1.110 44 G CA 0.689 45.934 45.100 0.241 0.000 0.855 44 G HN 1.574 nan 8.290 nan 0.000 0.658 45 S N -1.539 114.244 115.700 0.139 0.000 2.679 45 S HA 0.133 4.603 4.470 -0.000 0.000 0.258 45 S C 1.668 176.281 174.600 0.021 0.000 1.068 45 S CA 0.518 58.766 58.200 0.081 0.000 1.115 45 S CB 0.354 63.568 63.200 0.023 0.000 1.078 45 S HN 0.448 nan 8.310 nan 0.000 0.603 46 R N 0.008 120.481 120.500 -0.046 0.000 2.237 46 R HA 0.075 4.415 4.340 -0.000 0.000 0.219 46 R C 0.680 176.856 176.300 -0.207 0.000 1.080 46 R CA 1.119 57.104 56.100 -0.192 0.000 0.995 46 R CB -0.240 29.862 30.300 -0.329 0.000 0.875 46 R HN 0.567 nan 8.270 nan 0.000 0.462 47 Y N 0.748 121.028 120.300 -0.033 0.000 2.482 47 Y HA 0.086 4.636 4.550 -0.000 0.000 0.270 47 Y C 0.323 176.265 175.900 0.069 0.000 1.152 47 Y CA -0.114 57.979 58.100 -0.013 0.000 1.292 47 Y CB 0.324 38.677 38.460 -0.178 0.000 1.070 47 Y HN 0.177 nan 8.280 nan 0.000 0.528 48 E N 0.146 120.465 120.200 0.198 0.000 2.227 48 E HA 0.483 4.833 4.350 -0.000 0.000 0.268 48 E C -0.379 176.288 176.600 0.111 0.000 0.990 48 E CA -0.739 55.778 56.400 0.195 0.000 0.856 48 E CB 1.510 31.322 29.700 0.187 0.000 1.159 48 E HN 0.023 nan 8.360 nan 0.000 0.401 49 S N 0.652 116.418 115.700 0.109 0.000 2.681 49 S HA 0.062 4.532 4.470 -0.000 0.000 0.270 49 S C 0.939 175.565 174.600 0.044 0.000 1.209 49 S CA -0.622 57.617 58.200 0.066 0.000 0.988 49 S CB 1.356 64.596 63.200 0.066 0.000 1.006 49 S HN 0.791 nan 8.310 nan 0.000 0.558 50 E N 0.868 121.084 120.200 0.027 0.000 2.209 50 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 50 E C 1.640 178.249 176.600 0.014 0.000 0.993 50 E CA 1.468 57.878 56.400 0.016 0.000 0.819 50 E CB -0.110 29.596 29.700 0.010 0.000 0.745 50 E HN 0.749 nan 8.360 nan 0.000 0.477 51 K N -1.254 119.157 120.400 0.017 0.000 2.352 51 K HA 0.136 4.456 4.320 -0.000 0.000 0.194 51 K C 1.466 178.070 176.600 0.006 0.000 1.038 51 K CA 0.341 56.633 56.287 0.009 0.000 1.023 51 K CB 0.194 32.697 32.500 0.004 0.000 0.840 51 K HN -0.003 nan 8.250 nan 0.000 0.519 52 N N 1.586 120.301 118.700 0.025 0.000 2.333 52 N HA -0.076 4.664 4.740 -0.000 0.000 0.178 52 N C -0.070 175.438 175.510 -0.004 0.000 1.018 52 N CA -0.066 52.997 53.050 0.023 0.000 0.882 52 N CB -0.048 38.495 38.487 0.094 0.000 0.984 52 N HN 0.283 nan 8.380 nan 0.000 0.434 53 N N 0.306 119.015 118.700 0.014 0.000 1.916 53 N HA -0.195 4.545 4.740 -0.000 0.000 0.307 53 N C 0.761 176.275 175.510 0.005 0.000 1.322 53 N CA 0.717 53.772 53.050 0.007 0.000 0.808 53 N CB 0.123 38.615 38.487 0.008 0.000 1.056 53 N HN 0.428 nan 8.380 nan 0.000 0.499 54 G N 1.605 110.410 108.800 0.009 0.000 2.184 54 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.206 54 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.206 54 G C 0.840 175.783 174.900 0.072 0.000 0.995 54 G CA 0.437 45.582 45.100 0.075 0.000 0.651 54 G HN 0.842 nan 8.290 nan 0.000 0.511 55 A N 0.547 123.302 122.820 -0.108 0.000 1.851 55 A HA 0.280 4.600 4.320 -0.000 0.000 0.216 55 A C 2.817 180.151 177.584 -0.415 0.000 1.195 55 A CA 2.695 54.543 52.037 -0.315 0.000 0.622 55 A CB -1.181 17.479 19.000 -0.567 0.000 0.831 55 A HN 1.623 nan 8.150 nan 0.000 0.444 56 G N -2.059 106.400 108.800 -0.569 0.000 2.421 56 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 56 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 56 G C 1.567 176.483 174.900 0.028 0.000 1.171 56 G CA 1.263 46.196 45.100 -0.279 0.000 0.775 56 G HN 0.519 nan 8.290 nan 0.000 0.543 57 Y N 0.465 120.744 120.300 -0.035 0.000 2.151 57 Y HA -0.132 4.418 4.550 -0.000 0.000 0.284 57 Y C 2.352 178.296 175.900 0.074 0.000 1.166 57 Y CA 1.446 59.565 58.100 0.031 0.000 1.163 57 Y CB -0.485 37.979 38.460 0.006 0.000 0.974 57 Y HN 0.205 nan 8.280 nan 0.000 0.511 58 F N -1.037 118.850 119.950 -0.105 0.000 2.134 58 F HA -0.237 4.290 4.527 -0.000 0.000 0.299 58 F C 2.288 178.015 175.800 -0.121 0.000 1.097 58 F CA 1.610 59.511 58.000 -0.165 0.000 1.264 58 F CB -0.360 38.560 39.000 -0.134 0.000 1.001 58 F HN -0.160 nan 8.300 nan 0.000 0.479 59 V N 0.080 120.069 119.914 0.125 0.000 2.407 59 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 59 V C 2.267 178.384 176.094 0.038 0.000 1.055 59 V CA 2.249 64.597 62.300 0.080 0.000 1.049 59 V CB -0.707 31.152 31.823 0.061 0.000 0.662 59 V HN 0.404 nan 8.190 nan 0.000 0.455 60 E N -0.559 119.641 120.200 0.001 0.000 2.118 60 E HA -0.272 4.078 4.350 -0.000 0.000 0.195 60 E C 2.158 178.581 176.600 -0.295 0.000 0.992 60 E CA 1.446 57.773 56.400 -0.121 0.000 0.804 60 E CB -0.176 29.404 29.700 -0.200 0.000 0.741 60 E HN 0.719 nan 8.360 nan 0.000 0.458 61 H N -0.523 118.324 119.070 -0.372 0.000 2.521 61 H HA -0.044 4.512 4.556 -0.000 0.000 0.286 61 H C 1.921 177.105 175.328 -0.240 0.000 1.034 61 H CA 0.929 56.758 56.048 -0.365 0.000 1.278 61 H CB 0.364 29.829 29.762 -0.496 0.000 1.386 61 H HN 0.260 nan 8.280 nan 0.000 0.567 62 L N -0.625 120.560 121.223 -0.063 0.000 2.515 62 L HA 0.138 4.478 4.340 -0.000 0.000 0.223 62 L C 2.731 179.548 176.870 -0.088 0.000 1.079 62 L CA 0.329 55.151 54.840 -0.031 0.000 0.857 62 L CB -0.013 42.074 42.059 0.047 0.000 1.050 62 L HN 0.109 nan 8.230 nan 0.000 0.476 63 A N 0.738 123.439 122.820 -0.199 0.000 1.927 63 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 63 A C 1.767 179.289 177.584 -0.103 0.000 1.185 63 A CA 1.777 53.645 52.037 -0.282 0.000 0.639 63 A CB -0.777 17.910 19.000 -0.523 0.000 0.820 63 A HN 0.478 nan 8.150 nan 0.000 0.451 64 F N -1.562 118.346 119.950 -0.070 0.000 2.647 64 F HA 0.196 4.723 4.527 -0.000 0.000 0.300 64 F C 1.178 176.942 175.800 -0.060 0.000 1.106 64 F CA -0.422 57.533 58.000 -0.076 0.000 1.313 64 F CB 0.595 39.552 39.000 -0.072 0.000 1.007 64 F HN -0.005 nan 8.300 nan 0.000 0.536 65 K N 1.162 121.614 120.400 0.087 0.000 2.372 65 K HA 0.365 4.685 4.320 -0.000 0.000 0.200 65 K C 0.471 177.088 176.600 0.028 0.000 1.022 65 K CA 0.165 56.479 56.287 0.045 0.000 1.125 65 K CB 0.856 33.367 32.500 0.018 0.000 0.855 65 K HN 0.309 nan 8.250 nan 0.000 0.524 66 G N 1.391 110.208 108.800 0.029 0.000 2.350 66 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.274 66 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.274 66 G C -0.377 174.524 174.900 0.001 0.000 1.621 66 G CA -0.509 44.597 45.100 0.010 0.000 0.935 66 G HN 0.048 nan 8.290 nan 0.000 0.694 67 T N -0.890 113.660 114.554 -0.007 0.000 2.889 67 T HA 0.638 4.988 4.350 -0.000 0.000 0.278 67 T C 1.442 176.132 174.700 -0.016 0.000 0.995 67 T CA -0.085 62.005 62.100 -0.016 0.000 0.966 67 T CB 1.727 70.578 68.868 -0.027 0.000 1.237 67 T HN 0.464 nan 8.240 nan 0.000 0.591 68 K N 0.218 120.606 120.400 -0.019 0.000 2.103 68 K HA 0.015 4.335 4.320 -0.000 0.000 0.204 68 K C 1.950 178.540 176.600 -0.017 0.000 1.052 68 K CA 1.510 57.787 56.287 -0.017 0.000 0.945 68 K CB -0.235 32.255 32.500 -0.017 0.000 0.722 68 K HN 0.534 nan 8.250 nan 0.000 0.443 69 N N 0.174 118.862 118.700 -0.021 0.000 2.368 69 N HA -0.002 4.737 4.740 -0.000 0.000 0.176 69 N C -0.055 175.443 175.510 -0.020 0.000 1.021 69 N CA 0.489 53.527 53.050 -0.019 0.000 0.888 69 N CB 0.333 38.808 38.487 -0.021 0.000 0.995 69 N HN -0.088 nan 8.380 nan 0.000 0.437 70 R N 0.721 121.207 120.500 -0.023 0.000 2.312 70 R HA 0.356 4.696 4.340 -0.000 0.000 0.310 70 R C -2.542 173.748 176.300 -0.016 0.000 1.064 70 R CA -1.697 54.390 56.100 -0.022 0.000 0.983 70 R CB 1.514 31.796 30.300 -0.030 0.000 1.139 70 R HN 0.109 nan 8.270 nan 0.000 0.536 71 P HA 0.089 nan 4.420 nan 0.000 0.289 71 P C 0.955 178.251 177.300 -0.006 0.000 1.299 71 P CA -0.268 62.826 63.100 -0.009 0.000 0.766 71 P CB 0.581 32.276 31.700 -0.009 0.000 1.226 72 G N 0.987 109.785 108.800 -0.002 0.000 3.376 72 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.310 72 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.310 72 G C 1.205 176.106 174.900 0.002 0.000 1.137 72 G CA 2.024 47.124 45.100 0.001 0.000 1.061 72 G HN 0.738 nan 8.290 nan 0.000 1.152 73 N N 0.794 119.492 118.700 -0.004 0.000 2.210 73 N HA 0.377 5.117 4.740 -0.000 0.000 0.203 73 N C 2.166 177.667 175.510 -0.016 0.000 1.175 73 N CA 1.267 54.313 53.050 -0.007 0.000 0.894 73 N CB -0.261 38.222 38.487 -0.007 0.000 1.041 73 N HN 0.536 nan 8.380 nan 0.000 0.506 74 A N 1.414 124.223 122.820 -0.018 0.000 1.940 74 A HA -0.097 4.222 4.320 -0.000 0.000 0.219 74 A C 2.151 179.713 177.584 -0.036 0.000 1.176 74 A CA 1.355 53.377 52.037 -0.025 0.000 0.631 74 A CB -0.753 18.234 19.000 -0.023 0.000 0.814 74 A HN 0.333 nan 8.150 nan 0.000 0.446 75 L N 0.068 121.269 121.223 -0.037 0.000 2.042 75 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 75 L C 2.143 178.964 176.870 -0.081 0.000 1.076 75 L CA 2.577 57.382 54.840 -0.058 0.000 0.749 75 L CB -0.579 41.450 42.059 -0.051 0.000 0.893 75 L HN 0.535 nan 8.230 nan 0.000 0.432 76 E N -0.331 119.829 120.200 -0.067 0.000 2.031 76 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 76 E C 2.206 178.759 176.600 -0.077 0.000 0.994 76 E CA 1.445 57.797 56.400 -0.081 0.000 0.800 76 E CB -0.227 29.442 29.700 -0.052 0.000 0.752 76 E HN 0.464 nan 8.360 nan 0.000 0.447 77 K N 0.732 121.099 120.400 -0.055 0.000 2.127 77 K HA -0.235 4.085 4.320 -0.000 0.000 0.208 77 K C 2.072 178.639 176.600 -0.056 0.000 1.047 77 K CA 1.409 57.666 56.287 -0.050 0.000 0.927 77 K CB -0.016 32.463 32.500 -0.036 0.000 0.716 77 K HN 0.172 nan 8.250 nan 0.000 0.450 78 E N -0.240 119.923 120.200 -0.062 0.000 2.051 78 E HA -0.128 4.222 4.350 -0.000 0.000 0.189 78 E C 2.041 178.595 176.600 -0.076 0.000 0.979 78 E CA 0.973 57.335 56.400 -0.062 0.000 0.803 78 E CB 0.171 29.835 29.700 -0.060 0.000 0.761 78 E HN 0.046 nan 8.360 nan 0.000 0.451 79 V N 1.598 121.451 119.914 -0.101 0.000 2.237 79 V HA -0.284 3.836 4.120 -0.000 0.000 0.245 79 V C 2.099 178.117 176.094 -0.128 0.000 1.046 79 V CA 1.989 64.216 62.300 -0.123 0.000 1.007 79 V CB -0.574 31.146 31.823 -0.171 0.000 0.638 79 V HN 0.241 nan 8.190 nan 0.000 0.445 80 E N 0.312 120.433 120.200 -0.131 0.000 2.065 80 E HA -0.238 4.112 4.350 -0.000 0.000 0.201 80 E C 2.379 178.921 176.600 -0.096 0.000 1.016 80 E CA 1.855 58.178 56.400 -0.129 0.000 0.818 80 E CB -0.298 29.341 29.700 -0.101 0.000 0.749 80 E HN 0.502 nan 8.360 nan 0.000 0.453 81 S N 0.642 116.299 115.700 -0.071 0.000 2.419 81 S HA -0.162 4.308 4.470 -0.000 0.000 0.235 81 S C 1.883 176.457 174.600 -0.044 0.000 1.019 81 S CA 1.459 59.629 58.200 -0.051 0.000 0.982 81 S CB -0.172 63.004 63.200 -0.040 0.000 0.789 81 S HN 0.383 nan 8.310 nan 0.000 0.490 82 M N -0.790 118.780 119.600 -0.051 0.000 2.428 82 M HA 0.447 4.927 4.480 -0.000 0.000 0.239 82 M C 1.127 177.407 176.300 -0.034 0.000 1.121 82 M CA 0.616 55.895 55.300 -0.035 0.000 1.019 82 M CB 0.049 32.631 32.600 -0.030 0.000 1.485 82 M HN 0.179 nan 8.290 nan 0.000 0.484 83 G N 1.245 110.008 108.800 -0.061 0.000 2.143 83 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.248 83 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.248 83 G C 0.132 174.985 174.900 -0.078 0.000 0.991 83 G CA 0.146 45.208 45.100 -0.064 0.000 0.689 83 G HN 0.945 nan 8.290 nan 0.000 0.522 84 A N -0.066 122.689 122.820 -0.108 0.000 2.257 84 A HA 0.783 5.103 4.320 -0.000 0.000 0.289 84 A C 0.116 177.558 177.584 -0.238 0.000 1.095 84 A CA -0.442 51.557 52.037 -0.062 0.000 0.836 84 A CB 0.599 19.580 19.000 -0.032 0.000 1.111 84 A HN 0.509 nan 8.150 nan 0.000 0.497 85 H N -0.015 119.048 119.070 -0.012 0.000 2.547 85 H HA 0.458 5.014 4.556 -0.000 0.000 0.342 85 H C -1.531 173.753 175.328 -0.074 0.000 1.048 85 H CA -0.464 55.570 56.048 -0.024 0.000 1.204 85 H CB 1.740 31.519 29.762 0.028 0.000 1.493 85 H HN 0.460 nan 8.280 nan 0.000 0.511 86 L N 4.003 125.162 121.223 -0.106 0.000 2.305 86 L HA 0.375 4.715 4.340 -0.000 0.000 0.284 86 L C -0.616 176.093 176.870 -0.268 0.000 1.013 86 L CA -0.180 54.477 54.840 -0.304 0.000 0.819 86 L CB 0.907 42.622 42.059 -0.573 0.000 1.227 86 L HN 0.586 nan 8.230 nan 0.000 0.417 87 N N 3.353 121.857 118.700 -0.327 0.000 2.697 87 N HA 0.913 5.653 4.740 -0.000 0.000 0.272 87 N C -1.850 173.515 175.510 -0.241 0.000 1.381 87 N CA -0.202 52.696 53.050 -0.253 0.000 0.797 87 N CB 2.540 40.794 38.487 -0.389 0.000 1.523 87 N HN 0.790 nan 8.380 nan 0.000 0.518 88 A N 0.679 123.429 122.820 -0.117 0.000 2.605 88 A HA 0.584 4.904 4.320 -0.000 0.000 0.294 88 A C -2.143 175.404 177.584 -0.061 0.000 1.062 88 A CA -0.591 51.339 52.037 -0.178 0.000 0.682 88 A CB 0.810 19.751 19.000 -0.098 0.000 1.278 88 A HN 0.703 nan 8.150 nan 0.000 0.410 89 Y N -0.974 119.194 120.300 -0.219 0.000 2.609 89 Y HA 0.831 5.380 4.550 -0.000 0.000 0.336 89 Y C -0.566 175.270 175.900 -0.107 0.000 1.129 89 Y CA -0.590 57.456 58.100 -0.089 0.000 1.040 89 Y CB 1.484 39.962 38.460 0.030 0.000 1.310 89 Y HN 1.076 nan 8.280 nan 0.000 0.460 90 S N 0.678 116.518 115.700 0.234 0.000 2.614 90 S HA 0.656 5.125 4.470 -0.000 0.000 0.275 90 S C -0.640 174.105 174.600 0.241 0.000 1.161 90 S CA -0.367 57.943 58.200 0.183 0.000 0.969 90 S CB 1.342 64.618 63.200 0.128 0.000 1.059 90 S HN 1.112 nan 8.310 nan 0.000 0.482 91 T N -0.077 114.635 114.554 0.264 0.000 2.855 91 T HA 0.511 4.861 4.350 -0.000 0.000 0.275 91 T C 0.824 175.620 174.700 0.159 0.000 1.022 91 T CA -1.045 61.184 62.100 0.214 0.000 0.977 91 T CB 0.646 69.695 68.868 0.302 0.000 1.559 91 T HN 0.491 nan 8.240 nan 0.000 0.600 92 R N 0.221 120.813 120.500 0.155 0.000 2.307 92 R HA 0.180 4.520 4.340 -0.000 0.000 0.199 92 R C 1.397 177.735 176.300 0.063 0.000 1.000 92 R CA 0.818 56.955 56.100 0.062 0.000 1.023 92 R CB 0.032 30.296 30.300 -0.060 0.000 0.908 92 R HN 0.687 nan 8.270 nan 0.000 0.473 93 E N -1.401 118.850 120.200 0.085 0.000 2.665 93 E HA 0.120 4.469 4.350 -0.000 0.000 0.225 93 E C -0.568 175.886 176.600 -0.244 0.000 0.922 93 E CA -0.024 56.331 56.400 -0.075 0.000 1.242 93 E CB 0.871 30.449 29.700 -0.204 0.000 1.197 93 E HN 0.194 nan 8.360 nan 0.000 0.581 94 H N -0.444 118.774 119.070 0.247 0.000 2.851 94 H HA 0.460 5.016 4.556 -0.000 0.000 0.372 94 H C -0.707 174.646 175.328 0.042 0.000 1.158 94 H CA -0.329 55.814 56.048 0.159 0.000 1.159 94 H CB 2.130 32.037 29.762 0.241 0.000 1.757 94 H HN -0.154 nan 8.280 nan 0.000 0.546 95 T N 1.230 115.785 114.554 0.001 0.000 2.916 95 T HA 0.747 5.097 4.350 -0.000 0.000 0.298 95 T C -0.639 173.646 174.700 -0.690 0.000 1.031 95 T CA -0.687 61.226 62.100 -0.311 0.000 0.993 95 T CB 2.035 70.787 68.868 -0.194 0.000 1.045 95 T HN 0.747 nan 8.240 nan 0.000 0.454 96 A N 2.326 124.460 122.820 -1.142 0.000 2.539 96 A HA 0.864 5.184 4.320 -0.000 0.000 0.296 96 A C -2.152 174.706 177.584 -1.209 0.000 1.073 96 A CA -0.824 50.389 52.037 -1.373 0.000 0.700 96 A CB 1.346 19.119 19.000 -2.045 0.000 1.296 96 A HN 0.817 nan 8.150 nan 0.000 0.405 97 Y N 0.527 120.485 120.300 -0.570 0.000 2.354 97 Y HA 0.573 5.123 4.550 -0.000 0.000 0.330 97 Y C -0.687 175.066 175.900 -0.245 0.000 1.011 97 Y CA -0.523 57.409 58.100 -0.280 0.000 1.099 97 Y CB 1.924 40.361 38.460 -0.040 0.000 1.179 97 Y HN 0.783 nan 8.280 nan 0.000 0.442 98 Y N 0.634 120.928 120.300 -0.010 0.000 2.562 98 Y HA 0.885 5.435 4.550 -0.000 0.000 0.345 98 Y C -1.652 174.289 175.900 0.068 0.000 1.045 98 Y CA -2.120 56.001 58.100 0.036 0.000 1.028 98 Y CB 1.425 39.941 38.460 0.094 0.000 1.297 98 Y HN 0.430 nan 8.280 nan 0.000 0.463 99 I N 2.750 123.480 120.570 0.267 0.000 2.509 99 I HA 0.405 4.575 4.170 -0.000 0.000 0.293 99 I C -0.835 175.424 176.117 0.237 0.000 1.020 99 I CA -1.116 60.279 61.300 0.158 0.000 1.088 99 I CB 2.238 40.271 38.000 0.054 0.000 1.267 99 I HN 0.585 nan 8.210 nan 0.000 0.430 100 K N 4.970 125.508 120.400 0.231 0.000 2.211 100 K HA 0.810 5.130 4.320 -0.000 0.000 0.275 100 K C -0.769 175.926 176.600 0.158 0.000 1.024 100 K CA -0.364 56.044 56.287 0.202 0.000 0.887 100 K CB 1.962 34.583 32.500 0.203 0.000 1.084 100 K HN 0.715 nan 8.250 nan 0.000 0.463 101 A N 2.575 125.464 122.820 0.114 0.000 2.609 101 A HA 0.430 4.750 4.320 -0.000 0.000 0.291 101 A C -1.598 176.024 177.584 0.064 0.000 1.096 101 A CA -0.833 51.253 52.037 0.082 0.000 0.684 101 A CB 0.824 19.859 19.000 0.057 0.000 1.282 101 A HN 0.518 nan 8.150 nan 0.000 0.412 102 L N 1.052 122.305 121.223 0.050 0.000 2.485 102 L HA 0.183 4.523 4.340 -0.000 0.000 0.275 102 L C 1.759 178.650 176.870 0.035 0.000 1.207 102 L CA 1.112 55.974 54.840 0.038 0.000 0.855 102 L CB 0.564 42.640 42.059 0.029 0.000 1.114 102 L HN 0.843 nan 8.230 nan 0.000 0.485 103 S N 2.575 118.294 115.700 0.032 0.000 2.365 103 S HA -0.244 4.226 4.470 -0.000 0.000 0.225 103 S C 1.656 176.273 174.600 0.028 0.000 1.039 103 S CA 2.009 60.228 58.200 0.030 0.000 1.033 103 S CB -0.212 63.004 63.200 0.026 0.000 0.887 103 S HN 0.794 nan 8.310 nan 0.000 0.447 104 K N 1.027 121.441 120.400 0.023 0.000 2.152 104 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 104 K C 0.788 177.401 176.600 0.021 0.000 1.048 104 K CA 1.780 58.079 56.287 0.021 0.000 0.933 104 K CB -0.357 32.153 32.500 0.017 0.000 0.721 104 K HN 0.155 nan 8.250 nan 0.000 0.447 105 D N 0.934 121.346 120.400 0.020 0.000 2.378 105 D HA -0.058 4.582 4.640 -0.000 0.000 0.227 105 D C 1.523 177.834 176.300 0.018 0.000 1.012 105 D CA 0.193 54.202 54.000 0.015 0.000 0.905 105 D CB -0.036 40.771 40.800 0.012 0.000 0.895 105 D HN 0.127 nan 8.370 nan 0.000 0.532 106 L N 1.049 122.289 121.223 0.028 0.000 2.034 106 L HA -0.183 4.157 4.340 -0.000 0.000 0.217 106 L C -0.903 175.985 176.870 0.030 0.000 1.077 106 L CA 2.191 57.052 54.840 0.035 0.000 0.769 106 L CB -1.191 40.892 42.059 0.040 0.000 0.890 106 L HN 0.035 nan 8.230 nan 0.000 0.435 107 P HA -0.235 nan 4.420 nan 0.000 0.208 107 P C 1.543 178.828 177.300 -0.024 0.000 1.180 107 P CA 1.564 64.686 63.100 0.037 0.000 0.935 107 P CB -0.104 31.625 31.700 0.048 0.000 0.785 108 K N -0.369 120.014 120.400 -0.027 0.000 2.089 108 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 108 K C 1.983 178.536 176.600 -0.078 0.000 1.048 108 K CA 1.861 58.111 56.287 -0.062 0.000 0.926 108 K CB -1.249 31.228 32.500 -0.039 0.000 0.714 108 K HN 0.007 nan 8.250 nan 0.000 0.448 109 A N -0.082 122.716 122.820 -0.037 0.000 1.873 109 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 109 A C 2.323 179.897 177.584 -0.018 0.000 1.193 109 A CA 2.260 54.286 52.037 -0.018 0.000 0.629 109 A CB -1.005 18.008 19.000 0.022 0.000 0.826 109 A HN 0.136 nan 8.150 nan 0.000 0.447 110 V N -0.084 119.822 119.914 -0.012 0.000 2.237 110 V HA -0.285 3.835 4.120 -0.000 0.000 0.245 110 V C 2.532 178.534 176.094 -0.154 0.000 1.046 110 V CA 2.299 64.616 62.300 0.028 0.000 1.007 110 V CB -0.886 30.997 31.823 0.100 0.000 0.638 110 V HN 0.786 nan 8.190 nan 0.000 0.445 111 E N -0.068 119.851 120.200 -0.467 0.000 2.136 111 E HA -0.280 4.070 4.350 -0.000 0.000 0.202 111 E C 2.167 178.587 176.600 -0.299 0.000 1.019 111 E CA 1.872 57.865 56.400 -0.678 0.000 0.819 111 E CB -0.156 29.213 29.700 -0.551 0.000 0.739 111 E HN 0.574 nan 8.360 nan 0.000 0.458 112 L N -0.096 121.016 121.223 -0.186 0.000 2.027 112 L HA -0.189 4.151 4.340 -0.000 0.000 0.206 112 L C 2.621 179.425 176.870 -0.110 0.000 1.074 112 L CA 0.397 55.159 54.840 -0.130 0.000 0.745 112 L CB -0.425 41.568 42.059 -0.110 0.000 0.898 112 L HN 0.249 nan 8.230 nan 0.000 0.433 113 L N 0.252 121.442 121.223 -0.055 0.000 2.043 113 L HA -0.212 4.127 4.340 -0.000 0.000 0.212 113 L C 2.770 179.628 176.870 -0.021 0.000 1.075 113 L CA 2.142 57.000 54.840 0.030 0.000 0.752 113 L CB -1.253 40.914 42.059 0.180 0.000 0.891 113 L HN 0.204 nan 8.230 nan 0.000 0.432 114 A N -1.021 121.673 122.820 -0.209 0.000 1.883 114 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 114 A C 2.180 179.572 177.584 -0.320 0.000 1.186 114 A CA 1.944 53.597 52.037 -0.641 0.000 0.624 114 A CB -0.854 17.526 19.000 -1.033 0.000 0.822 114 A HN 0.463 nan 8.150 nan 0.000 0.444 115 D N 0.025 120.294 120.400 -0.219 0.000 2.116 115 D HA -0.151 4.488 4.640 -0.000 0.000 0.193 115 D C 1.774 178.016 176.300 -0.096 0.000 0.998 115 D CA 1.543 55.463 54.000 -0.133 0.000 0.836 115 D CB -0.293 40.444 40.800 -0.104 0.000 0.951 115 D HN 0.499 nan 8.370 nan 0.000 0.449 116 I N -0.293 120.221 120.570 -0.093 0.000 2.226 116 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 116 I C 2.470 178.521 176.117 -0.110 0.000 1.100 116 I CA 0.490 61.736 61.300 -0.089 0.000 1.374 116 I CB -0.077 37.873 38.000 -0.085 0.000 1.057 116 I HN -0.074 nan 8.210 nan 0.000 0.413 117 V N -0.040 119.825 119.914 -0.082 0.000 2.809 117 V HA -0.211 3.909 4.120 -0.000 0.000 0.256 117 V C 1.995 178.152 176.094 0.106 0.000 1.080 117 V CA 1.698 64.016 62.300 0.029 0.000 1.102 117 V CB -0.258 31.627 31.823 0.103 0.000 0.705 117 V HN 0.497 nan 8.190 nan 0.000 0.475 118 Q N -0.981 118.828 119.800 0.015 0.000 2.586 118 Q HA 0.173 4.513 4.340 -0.000 0.000 0.243 118 Q C 0.982 176.985 176.000 0.005 0.000 0.846 118 Q CA 0.361 56.181 55.803 0.029 0.000 0.959 118 Q CB 0.287 29.018 28.738 -0.012 0.000 1.227 118 Q HN 0.624 nan 8.270 nan 0.000 0.611 119 N N 0.285 118.971 118.700 -0.024 0.000 2.455 119 N HA 0.166 4.906 4.740 -0.000 0.000 0.258 119 N C -0.922 174.574 175.510 -0.022 0.000 1.158 119 N CA -0.343 52.693 53.050 -0.023 0.000 0.893 119 N CB 0.550 39.018 38.487 -0.032 0.000 1.173 119 N HN 0.099 nan 8.380 nan 0.000 0.503 120 C N 1.476 120.764 119.300 -0.020 0.000 2.677 120 C HA 0.040 4.500 4.460 -0.000 0.000 0.398 120 C C 0.959 175.939 174.990 -0.017 0.000 1.378 120 C CA -0.126 58.878 59.018 -0.024 0.000 1.543 120 C CB -1.684 26.036 27.740 -0.033 0.000 2.356 120 C HN 0.357 nan 8.230 nan 0.000 0.609 121 S N 6.683 122.376 115.700 -0.013 0.000 3.517 121 S HA 0.169 4.639 4.470 -0.000 0.000 0.284 121 S C 0.409 175.007 174.600 -0.003 0.000 1.260 121 S CA -0.118 58.077 58.200 -0.009 0.000 0.975 121 S CB -0.379 62.817 63.200 -0.007 0.000 1.540 121 S HN 0.711 nan 8.310 nan 0.000 0.506 122 L N 3.728 124.948 121.223 -0.004 0.000 2.416 122 L HA 0.148 4.487 4.340 -0.000 0.000 0.243 122 L C 0.741 177.614 176.870 0.006 0.000 1.373 122 L CA 0.047 54.890 54.840 0.006 0.000 1.227 122 L CB -0.577 41.480 42.059 -0.003 0.000 1.428 122 L HN 0.433 nan 8.230 nan 0.000 0.425 123 E N 1.123 121.329 120.200 0.009 0.000 2.324 123 E HA -0.035 4.315 4.350 -0.000 0.000 0.271 123 E C 0.279 176.888 176.600 0.015 0.000 1.028 123 E CA -0.384 56.021 56.400 0.007 0.000 0.890 123 E CB 1.139 30.843 29.700 0.006 0.000 1.004 123 E HN 0.383 nan 8.360 nan 0.000 0.431 124 D N 2.303 122.708 120.400 0.007 0.000 2.170 124 D HA -0.199 4.441 4.640 -0.000 0.000 0.193 124 D C 1.791 178.104 176.300 0.021 0.000 1.004 124 D CA 1.969 55.975 54.000 0.010 0.000 0.860 124 D CB 0.003 40.802 40.800 -0.001 0.000 0.931 124 D HN 0.402 nan 8.370 nan 0.000 0.448 125 S N 0.541 116.250 115.700 0.016 0.000 2.387 125 S HA -0.252 4.218 4.470 -0.000 0.000 0.230 125 S C 1.978 176.594 174.600 0.027 0.000 1.035 125 S CA 1.285 59.496 58.200 0.018 0.000 1.014 125 S CB -0.321 62.885 63.200 0.011 0.000 0.836 125 S HN 0.185 nan 8.310 nan 0.000 0.466 126 Q N 0.778 120.597 119.800 0.031 0.000 2.062 126 Q HA 0.166 4.506 4.340 -0.000 0.000 0.196 126 Q C 2.046 178.091 176.000 0.075 0.000 0.967 126 Q CA 0.878 56.705 55.803 0.039 0.000 0.832 126 Q CB -0.452 28.305 28.738 0.032 0.000 0.899 126 Q HN 0.483 nan 8.270 nan 0.000 0.442 127 I N 0.788 121.420 120.570 0.103 0.000 2.399 127 I HA -0.282 3.887 4.170 -0.000 0.000 0.254 127 I C 1.367 177.623 176.117 0.231 0.000 1.146 127 I CA 1.715 63.142 61.300 0.212 0.000 1.412 127 I CB -0.157 37.908 38.000 0.109 0.000 1.076 127 I HN 0.308 nan 8.210 nan 0.000 0.432 128 E N 0.895 121.164 120.200 0.115 0.000 2.086 128 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 128 E C 2.191 178.830 176.600 0.064 0.000 0.975 128 E CA 1.071 57.525 56.400 0.090 0.000 0.813 128 E CB -0.075 29.654 29.700 0.047 0.000 0.768 128 E HN 0.321 nan 8.360 nan 0.000 0.457 129 K N 0.173 120.598 120.400 0.041 0.000 2.147 129 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 129 K C 1.620 178.210 176.600 -0.017 0.000 1.049 129 K CA 1.093 57.388 56.287 0.013 0.000 0.936 129 K CB 0.139 32.646 32.500 0.011 0.000 0.722 129 K HN 0.003 nan 8.250 nan 0.000 0.446 130 E N 0.213 120.391 120.200 -0.037 0.000 2.274 130 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 130 E C 1.784 178.186 176.600 -0.330 0.000 0.996 130 E CA 0.742 57.028 56.400 -0.190 0.000 0.840 130 E CB -0.019 29.512 29.700 -0.282 0.000 0.772 130 E HN 0.364 nan 8.360 nan 0.000 0.491 131 R N 0.910 121.338 120.500 -0.120 0.000 2.115 131 R HA -0.076 4.264 4.340 -0.000 0.000 0.226 131 R C 0.997 177.254 176.300 -0.070 0.000 1.100 131 R CA 1.278 57.339 56.100 -0.065 0.000 0.980 131 R CB 0.008 30.445 30.300 0.228 0.000 0.875 131 R HN -0.089 nan 8.270 nan 0.000 0.445 132 D N 0.516 120.888 120.400 -0.045 0.000 2.234 132 D HA -0.052 4.588 4.640 -0.000 0.000 0.205 132 D C 1.949 178.220 176.300 -0.048 0.000 0.962 132 D CA 0.776 54.758 54.000 -0.030 0.000 0.855 132 D CB 0.246 41.039 40.800 -0.011 0.000 0.951 132 D HN 0.097 nan 8.370 nan 0.000 0.500 133 V N 1.220 121.086 119.914 -0.080 0.000 2.255 133 V HA -0.167 3.953 4.120 -0.000 0.000 0.243 133 V C 2.544 178.579 176.094 -0.098 0.000 1.038 133 V CA 0.962 63.225 62.300 -0.061 0.000 1.008 133 V CB -0.231 31.573 31.823 -0.031 0.000 0.645 133 V HN 0.150 nan 8.190 nan 0.000 0.449 134 I N -0.399 120.001 120.570 -0.284 0.000 2.264 134 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 134 I C 2.399 178.462 176.117 -0.090 0.000 1.111 134 I CA 1.543 62.664 61.300 -0.297 0.000 1.382 134 I CB -0.360 37.301 38.000 -0.565 0.000 1.060 134 I HN 0.280 nan 8.210 nan 0.000 0.418 135 L N 0.044 121.220 121.223 -0.078 0.000 2.042 135 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 135 L C 2.836 179.700 176.870 -0.010 0.000 1.076 135 L CA 1.355 56.180 54.840 -0.026 0.000 0.749 135 L CB -0.576 41.474 42.059 -0.014 0.000 0.893 135 L HN 0.342 nan 8.230 nan 0.000 0.432 136 Q N 0.062 119.856 119.800 -0.010 0.000 2.061 136 Q HA -0.255 4.085 4.340 -0.000 0.000 0.204 136 Q C 2.040 178.051 176.000 0.018 0.000 0.984 136 Q CA 1.668 57.475 55.803 0.006 0.000 0.846 136 Q CB -0.286 28.457 28.738 0.009 0.000 0.902 136 Q HN 0.554 nan 8.270 nan 0.000 0.421 137 E N 0.225 120.445 120.200 0.034 0.000 2.130 137 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 137 E C 2.160 178.777 176.600 0.029 0.000 0.998 137 E CA 0.866 57.303 56.400 0.062 0.000 0.806 137 E CB -0.144 29.645 29.700 0.148 0.000 0.738 137 E HN 0.279 nan 8.360 nan 0.000 0.459 138 L N 0.470 121.699 121.223 0.010 0.000 2.083 138 L HA -0.242 4.098 4.340 -0.000 0.000 0.209 138 L C 2.720 179.584 176.870 -0.010 0.000 1.083 138 L CA 1.252 56.083 54.840 -0.016 0.000 0.752 138 L CB -0.411 41.638 42.059 -0.017 0.000 0.899 138 L HN 0.212 nan 8.230 nan 0.000 0.433 139 Q N 0.222 120.023 119.800 0.002 0.000 2.119 139 Q HA -0.217 4.123 4.340 -0.000 0.000 0.201 139 Q C 2.019 178.024 176.000 0.007 0.000 0.972 139 Q CA 1.706 57.513 55.803 0.007 0.000 0.847 139 Q CB 0.178 28.922 28.738 0.010 0.000 0.903 139 Q HN 0.576 nan 8.270 nan 0.000 0.433 140 E N -0.184 120.021 120.200 0.009 0.000 2.076 140 E HA -0.103 4.246 4.350 -0.000 0.000 0.190 140 E C 1.662 178.262 176.600 -0.001 0.000 0.979 140 E CA 0.977 57.382 56.400 0.008 0.000 0.807 140 E CB -0.177 29.532 29.700 0.015 0.000 0.761 140 E HN 0.416 nan 8.360 nan 0.000 0.454 141 N N 1.228 119.923 118.700 -0.010 0.000 2.137 141 N HA -0.192 4.548 4.740 -0.000 0.000 0.190 141 N C 1.202 176.688 175.510 -0.040 0.000 1.017 141 N CA 1.131 54.162 53.050 -0.032 0.000 0.859 141 N CB -0.120 38.333 38.487 -0.056 0.000 1.002 141 N HN 0.098 nan 8.380 nan 0.000 0.428 142 D N -0.229 120.154 120.400 -0.029 0.000 2.265 142 D HA -0.106 4.534 4.640 -0.000 0.000 0.208 142 D C 1.861 178.170 176.300 0.015 0.000 0.977 142 D CA 1.153 55.142 54.000 -0.018 0.000 0.871 142 D CB -0.328 40.476 40.800 0.006 0.000 0.925 142 D HN 0.459 nan 8.370 nan 0.000 0.485 143 T N -2.838 111.721 114.554 0.009 0.000 3.100 143 T HA 0.013 4.362 4.350 -0.000 0.000 0.253 143 T C 1.142 175.838 174.700 -0.006 0.000 1.118 143 T CA -0.086 62.020 62.100 0.010 0.000 1.058 143 T CB 0.104 68.976 68.868 0.006 0.000 0.953 143 T HN -0.045 nan 8.240 nan 0.000 0.515 144 S N 1.700 117.391 115.700 -0.015 0.000 2.642 144 S HA 0.330 4.800 4.470 -0.000 0.000 0.309 144 S C 1.382 175.945 174.600 -0.062 0.000 1.125 144 S CA -0.720 57.461 58.200 -0.032 0.000 1.055 144 S CB -0.408 62.777 63.200 -0.026 0.000 1.157 144 S HN 0.341 nan 8.310 nan 0.000 0.513 145 M N 3.263 122.782 119.600 -0.135 0.000 2.103 145 M HA -0.206 4.274 4.480 -0.000 0.000 0.255 145 M C 2.526 178.673 176.300 -0.255 0.000 1.074 145 M CA 1.767 56.921 55.300 -0.244 0.000 1.090 145 M CB -0.529 31.578 32.600 -0.823 0.000 1.325 145 M HN 0.683 nan 8.290 nan 0.000 0.403 146 R N 0.731 121.099 120.500 -0.219 0.000 2.091 146 R HA -0.188 4.152 4.340 -0.000 0.000 0.238 146 R C 1.294 177.632 176.300 0.062 0.000 1.136 146 R CA 2.278 58.420 56.100 0.070 0.000 0.959 146 R CB -0.359 30.051 30.300 0.184 0.000 0.856 146 R HN 0.328 nan 8.270 nan 0.000 0.437 147 D N -0.143 120.247 120.400 -0.016 0.000 2.178 147 D HA -0.089 4.551 4.640 -0.000 0.000 0.202 147 D C 1.929 178.176 176.300 -0.088 0.000 0.974 147 D CA 0.890 54.866 54.000 -0.040 0.000 0.841 147 D CB 0.065 40.823 40.800 -0.070 0.000 0.953 147 D HN 0.075 nan 8.370 nan 0.000 0.478 148 V N 0.290 120.097 119.914 -0.179 0.000 2.358 148 V HA -0.171 3.948 4.120 -0.000 0.000 0.246 148 V C 2.482 178.260 176.094 -0.527 0.000 1.047 148 V CA 0.981 63.009 62.300 -0.452 0.000 1.035 148 V CB -0.406 31.067 31.823 -0.584 0.000 0.658 148 V HN 0.085 nan 8.190 nan 0.000 0.452 149 V N -1.010 118.772 119.914 -0.221 0.000 2.515 149 V HA -0.198 3.921 4.120 -0.000 0.000 0.250 149 V C 2.134 178.168 176.094 -0.100 0.000 1.058 149 V CA 1.861 64.099 62.300 -0.103 0.000 1.064 149 V CB -0.824 31.027 31.823 0.045 0.000 0.675 149 V HN 0.447 nan 8.190 nan 0.000 0.461 150 F N 0.411 120.312 119.950 -0.081 0.000 2.367 150 F HA 0.020 4.547 4.527 -0.000 0.000 0.298 150 F C 2.298 178.192 175.800 0.157 0.000 1.094 150 F CA 0.856 58.861 58.000 0.009 0.000 1.409 150 F CB -0.302 38.658 39.000 -0.066 0.000 1.064 150 F HN 0.156 nan 8.300 nan 0.000 0.528 151 N N -0.586 118.206 118.700 0.154 0.000 2.171 151 N HA -0.171 4.569 4.740 -0.000 0.000 0.184 151 N C 1.912 177.542 175.510 0.200 0.000 1.021 151 N CA 1.253 54.362 53.050 0.099 0.000 0.854 151 N CB -0.690 37.760 38.487 -0.063 0.000 0.994 151 N HN 0.351 nan 8.380 nan 0.000 0.426 152 Y N 0.464 120.772 120.300 0.013 0.000 2.128 152 Y HA -0.208 4.342 4.550 -0.000 0.000 0.284 152 Y C 2.321 178.211 175.900 -0.016 0.000 1.154 152 Y CA 0.272 58.356 58.100 -0.026 0.000 1.149 152 Y CB -0.190 38.228 38.460 -0.069 0.000 0.976 152 Y HN 0.025 nan 8.280 nan 0.000 0.505 153 L N -0.019 121.289 121.223 0.142 0.000 2.042 153 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 153 L C 1.965 178.815 176.870 -0.033 0.000 1.076 153 L CA 1.983 56.821 54.840 -0.004 0.000 0.749 153 L CB -0.709 41.272 42.059 -0.130 0.000 0.893 153 L HN 0.161 nan 8.230 nan 0.000 0.432 154 H N -0.840 118.274 119.070 0.074 0.000 2.326 154 H HA 0.003 4.559 4.556 -0.000 0.000 0.301 154 H C 2.217 177.594 175.328 0.081 0.000 1.081 154 H CA 1.574 57.707 56.048 0.142 0.000 1.334 154 H CB -0.425 29.468 29.762 0.218 0.000 1.385 154 H HN 0.490 nan 8.280 nan 0.000 0.504 155 A N -0.548 122.394 122.820 0.202 0.000 1.917 155 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 155 A C 2.450 180.034 177.584 -0.001 0.000 1.182 155 A CA 2.486 54.585 52.037 0.103 0.000 0.633 155 A CB -1.047 18.012 19.000 0.097 0.000 0.819 155 A HN 0.499 nan 8.150 nan 0.000 0.448 156 T N -1.615 112.897 114.554 -0.071 0.000 2.939 156 T HA 0.250 4.600 4.350 -0.000 0.000 0.254 156 T C 2.024 176.537 174.700 -0.311 0.000 1.041 156 T CA 1.451 63.452 62.100 -0.164 0.000 1.142 156 T CB -0.428 68.344 68.868 -0.159 0.000 0.874 156 T HN 0.527 nan 8.240 nan 0.000 0.452 157 A N 0.624 123.169 122.820 -0.459 0.000 1.908 157 A HA 0.075 4.395 4.320 -0.000 0.000 0.218 157 A C 1.253 178.289 177.584 -0.915 0.000 1.181 157 A CA 1.312 52.766 52.037 -0.971 0.000 0.627 157 A CB -0.702 17.620 19.000 -1.130 0.000 0.818 157 A HN 0.575 nan 8.150 nan 0.000 0.445 158 F N 0.645 120.478 119.950 -0.195 0.000 2.837 158 F HA 0.257 4.783 4.527 -0.000 0.000 0.298 158 F C 0.503 176.253 175.800 -0.084 0.000 1.161 158 F CA -0.894 57.042 58.000 -0.106 0.000 1.353 158 F CB -0.538 38.440 39.000 -0.038 0.000 0.951 158 F HN 0.202 nan 8.300 nan 0.000 0.508 159 Q N 0.651 120.447 119.800 -0.008 0.000 2.859 159 Q HA 0.069 4.409 4.340 -0.000 0.000 0.364 159 Q C 1.489 177.497 176.000 0.014 0.000 1.067 159 Q CA 1.348 57.140 55.803 -0.020 0.000 1.162 159 Q CB -0.016 28.677 28.738 -0.075 0.000 1.023 159 Q HN 0.790 nan 8.270 nan 0.000 0.415 160 G N 2.028 110.837 108.800 0.014 0.000 2.205 160 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.261 160 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.261 160 G C 0.328 175.240 174.900 0.020 0.000 0.980 160 G CA 0.514 45.622 45.100 0.013 0.000 0.632 160 G HN 0.768 nan 8.290 nan 0.000 0.533 161 T N -2.322 112.255 114.554 0.037 0.000 2.923 161 T HA 0.702 5.052 4.350 -0.000 0.000 0.281 161 T C -1.140 173.547 174.700 -0.022 0.000 0.995 161 T CA -0.908 61.197 62.100 0.008 0.000 0.985 161 T CB 2.555 71.433 68.868 0.017 0.000 1.114 161 T HN -0.089 nan 8.240 nan 0.000 0.548 162 P HA 0.118 nan 4.420 nan 0.000 0.222 162 P C 1.423 178.647 177.300 -0.127 0.000 1.153 162 P CA 0.020 63.071 63.100 -0.082 0.000 0.798 162 P CB -0.012 31.627 31.700 -0.102 0.000 0.796 163 L N -0.427 120.660 121.223 -0.227 0.000 2.456 163 L HA 0.027 4.367 4.340 -0.000 0.000 0.224 163 L C 2.088 178.925 176.870 -0.055 0.000 1.148 163 L CA 0.952 55.570 54.840 -0.370 0.000 0.825 163 L CB -1.497 40.010 42.059 -0.920 0.000 0.937 163 L HN -0.102 nan 8.230 nan 0.000 0.450 164 A N -1.518 121.342 122.820 0.067 0.000 2.066 164 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 164 A C 1.224 178.860 177.584 0.087 0.000 1.157 164 A CA 0.372 52.506 52.037 0.161 0.000 0.670 164 A CB -0.369 18.695 19.000 0.107 0.000 0.804 164 A HN 0.530 nan 8.150 nan 0.000 0.453 165 Q N 0.647 120.455 119.800 0.013 0.000 2.368 165 Q HA 0.416 4.755 4.340 -0.000 0.000 0.237 165 Q C 0.292 176.262 176.000 -0.049 0.000 0.987 165 Q CA -0.014 55.781 55.803 -0.013 0.000 0.896 165 Q CB 0.871 29.596 28.738 -0.022 0.000 1.241 165 Q HN 0.506 nan 8.270 nan 0.000 0.485 166 S N -0.204 115.462 115.700 -0.057 0.000 2.652 166 S HA 0.220 4.690 4.470 -0.000 0.000 0.270 166 S C 0.925 175.458 174.600 -0.111 0.000 1.243 166 S CA -0.868 57.270 58.200 -0.103 0.000 0.999 166 S CB 1.066 64.206 63.200 -0.099 0.000 0.973 166 S HN 0.432 nan 8.310 nan 0.000 0.544 167 V N 1.693 121.519 119.914 -0.147 0.000 2.270 167 V HA -0.115 4.005 4.120 -0.000 0.000 0.245 167 V C 2.400 178.375 176.094 -0.198 0.000 1.043 167 V CA 2.238 64.458 62.300 -0.134 0.000 1.014 167 V CB -1.231 30.517 31.823 -0.125 0.000 0.645 167 V HN 0.930 nan 8.190 nan 0.000 0.447 168 E N 0.394 120.352 120.200 -0.404 0.000 2.338 168 E HA 0.261 4.611 4.350 -0.000 0.000 0.197 168 E C 1.076 177.597 176.600 -0.131 0.000 1.007 168 E CA 0.710 56.791 56.400 -0.531 0.000 0.849 168 E CB -0.366 28.895 29.700 -0.733 0.000 0.774 168 E HN 0.657 nan 8.360 nan 0.000 0.506 169 G N 0.904 109.650 108.800 -0.091 0.000 2.795 169 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.664 169 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.664 169 G C -2.720 172.165 174.900 -0.025 0.000 1.381 169 G CA -0.688 44.396 45.100 -0.026 0.000 0.853 169 G HN 0.039 nan 8.290 nan 0.000 0.545 170 P HA 0.373 nan 4.420 nan 0.000 0.281 170 P C 1.182 178.488 177.300 0.010 0.000 1.249 170 P CA 0.189 63.288 63.100 -0.002 0.000 0.810 170 P CB 1.316 33.017 31.700 0.001 0.000 1.008 171 S N 0.519 116.223 115.700 0.008 0.000 2.387 171 S HA -0.265 4.205 4.470 -0.000 0.000 0.230 171 S C 1.739 176.353 174.600 0.023 0.000 1.035 171 S CA 1.568 59.778 58.200 0.016 0.000 1.014 171 S CB -0.959 62.248 63.200 0.011 0.000 0.836 171 S HN 0.507 nan 8.310 nan 0.000 0.466 172 E N 2.256 122.465 120.200 0.015 0.000 2.110 172 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 172 E C 1.784 178.393 176.600 0.016 0.000 0.988 172 E CA 1.580 57.988 56.400 0.013 0.000 0.804 172 E CB -0.707 28.996 29.700 0.006 0.000 0.745 172 E HN 0.761 nan 8.360 nan 0.000 0.458 173 N N -0.840 117.871 118.700 0.019 0.000 2.244 173 N HA -0.111 4.629 4.740 -0.000 0.000 0.183 173 N C 1.670 177.211 175.510 0.051 0.000 1.016 173 N CA 0.986 54.047 53.050 0.019 0.000 0.866 173 N CB 0.172 38.669 38.487 0.018 0.000 0.980 173 N HN 0.033 nan 8.380 nan 0.000 0.430 174 V N 2.279 122.248 119.914 0.092 0.000 2.427 174 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 174 V C 2.189 178.389 176.094 0.178 0.000 1.051 174 V CA 1.617 64.029 62.300 0.187 0.000 1.048 174 V CB -0.421 31.474 31.823 0.120 0.000 0.666 174 V HN 0.436 nan 8.190 nan 0.000 0.456 175 R N 1.465 122.016 120.500 0.085 0.000 2.276 175 R HA 0.000 4.340 4.340 -0.000 0.000 0.196 175 R C 1.923 178.238 176.300 0.025 0.000 0.961 175 R CA 0.927 57.064 56.100 0.063 0.000 1.024 175 R CB -0.265 30.058 30.300 0.039 0.000 0.940 175 R HN 0.607 nan 8.270 nan 0.000 0.480 176 K N 0.511 120.911 120.400 0.000 0.000 2.367 176 K HA 0.192 4.512 4.320 -0.000 0.000 0.195 176 K C 0.287 176.838 176.600 -0.082 0.000 1.060 176 K CA -0.263 56.004 56.287 -0.032 0.000 1.022 176 K CB 0.278 32.764 32.500 -0.023 0.000 0.894 176 K HN -0.020 nan 8.250 nan 0.000 0.540 177 L N 3.811 124.955 121.223 -0.131 0.000 2.601 177 L HA -0.041 4.299 4.340 -0.000 0.000 0.277 177 L C 0.316 177.015 176.870 -0.286 0.000 1.219 177 L CA -0.115 54.578 54.840 -0.244 0.000 0.915 177 L CB 0.375 42.177 42.059 -0.429 0.000 1.160 177 L HN 0.427 nan 8.230 nan 0.000 0.494 178 S N 3.510 119.084 115.700 -0.210 0.000 2.713 178 S HA 0.334 4.804 4.470 -0.000 0.000 0.283 178 S C 0.881 175.364 174.600 -0.195 0.000 1.161 178 S CA -0.807 57.289 58.200 -0.174 0.000 0.999 178 S CB 1.685 64.824 63.200 -0.102 0.000 1.039 178 S HN 0.699 nan 8.310 nan 0.000 0.548 179 R N 0.444 120.859 120.500 -0.143 0.000 2.081 179 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 179 R C 2.267 178.514 176.300 -0.088 0.000 1.131 179 R CA 1.516 57.545 56.100 -0.117 0.000 0.960 179 R CB -1.145 29.111 30.300 -0.074 0.000 0.856 179 R HN 0.824 nan 8.270 nan 0.000 0.436 180 A N 1.393 124.170 122.820 -0.071 0.000 1.892 180 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 180 A C 1.771 179.329 177.584 -0.045 0.000 1.188 180 A CA 2.022 54.030 52.037 -0.049 0.000 0.631 180 A CB -0.778 18.197 19.000 -0.041 0.000 0.822 180 A HN 0.455 nan 8.150 nan 0.000 0.447 181 D N -0.068 120.292 120.400 -0.067 0.000 2.133 181 D HA -0.154 4.485 4.640 -0.000 0.000 0.195 181 D C 1.995 178.272 176.300 -0.038 0.000 0.997 181 D CA 1.510 55.475 54.000 -0.058 0.000 0.840 181 D CB -0.262 40.472 40.800 -0.110 0.000 0.947 181 D HN 0.517 nan 8.370 nan 0.000 0.452 182 L N 0.332 121.503 121.223 -0.087 0.000 2.023 182 L HA -0.102 4.238 4.340 -0.000 0.000 0.205 182 L C 2.622 179.502 176.870 0.015 0.000 1.073 182 L CA 1.067 55.874 54.840 -0.056 0.000 0.745 182 L CB -1.001 40.987 42.059 -0.118 0.000 0.900 182 L HN -0.051 nan 8.230 nan 0.000 0.435 183 T N -0.414 114.131 114.554 -0.016 0.000 2.653 183 T HA -0.294 4.056 4.350 -0.000 0.000 0.268 183 T C 1.754 176.459 174.700 0.008 0.000 1.035 183 T CA 2.098 64.191 62.100 -0.011 0.000 1.154 183 T CB -0.247 68.607 68.868 -0.023 0.000 0.862 183 T HN 0.319 nan 8.240 nan 0.000 0.441 184 E N 0.282 120.494 120.200 0.020 0.000 2.058 184 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 184 E C 1.910 178.540 176.600 0.050 0.000 0.997 184 E CA 1.366 57.781 56.400 0.026 0.000 0.801 184 E CB -0.590 29.128 29.700 0.030 0.000 0.746 184 E HN 0.693 nan 8.360 nan 0.000 0.450 185 Y N 0.537 120.828 120.300 -0.015 0.000 2.128 185 Y HA -0.201 4.349 4.550 -0.000 0.000 0.284 185 Y C 1.875 177.792 175.900 0.028 0.000 1.154 185 Y CA 2.025 60.163 58.100 0.063 0.000 1.149 185 Y CB -0.199 38.301 38.460 0.066 0.000 0.976 185 Y HN 0.073 nan 8.280 nan 0.000 0.505 186 L N -0.686 120.525 121.223 -0.021 0.000 1.976 186 L HA -0.276 4.064 4.340 -0.000 0.000 0.209 186 L C 2.553 179.362 176.870 -0.102 0.000 1.071 186 L CA 1.762 56.462 54.840 -0.234 0.000 0.746 186 L CB -0.896 41.042 42.059 -0.201 0.000 0.890 186 L HN 0.160 nan 8.230 nan 0.000 0.432 187 S N -0.493 115.188 115.700 -0.031 0.000 2.370 187 S HA -0.160 4.310 4.470 -0.000 0.000 0.226 187 S C 2.047 176.649 174.600 0.004 0.000 1.033 187 S CA 1.038 59.273 58.200 0.057 0.000 1.011 187 S CB -0.330 62.898 63.200 0.046 0.000 0.852 187 S HN 0.306 nan 8.310 nan 0.000 0.457 188 R N 0.380 120.775 120.500 -0.175 0.000 2.115 188 R HA 0.031 4.371 4.340 -0.000 0.000 0.230 188 R C 1.723 177.665 176.300 -0.596 0.000 1.111 188 R CA 1.207 57.067 56.100 -0.401 0.000 0.976 188 R CB -0.420 29.518 30.300 -0.603 0.000 0.870 188 R HN 0.601 nan 8.270 nan 0.000 0.445 189 H N -2.089 116.854 119.070 -0.212 0.000 2.426 189 H HA 0.122 4.678 4.556 -0.000 0.000 0.286 189 H C 0.406 175.726 175.328 -0.013 0.000 0.990 189 H CA -0.005 55.909 56.048 -0.223 0.000 1.237 189 H CB -0.190 29.283 29.762 -0.482 0.000 1.466 189 H HN 0.129 nan 8.280 nan 0.000 0.525 190 Y N 3.966 124.225 120.300 -0.069 0.000 2.758 190 Y HA 0.031 4.581 4.550 -0.000 0.000 0.351 190 Y C 0.400 176.275 175.900 -0.043 0.000 1.214 190 Y CA -0.414 57.676 58.100 -0.017 0.000 1.983 190 Y CB -0.389 38.098 38.460 0.046 0.000 2.062 190 Y HN 0.064 nan 8.280 nan 0.000 0.416 191 K N -0.788 119.608 120.400 -0.007 0.000 2.378 191 K HA 0.717 5.037 4.320 -0.000 0.000 0.252 191 K C 0.480 177.003 176.600 -0.127 0.000 0.931 191 K CA -0.424 55.767 56.287 -0.160 0.000 0.794 191 K CB 1.891 34.068 32.500 -0.538 0.000 1.181 191 K HN 0.223 nan 8.250 nan 0.000 0.425 192 A N 3.611 126.383 122.820 -0.080 0.000 1.865 192 A HA -0.227 4.093 4.320 -0.000 0.000 0.244 192 A C -0.797 176.761 177.584 -0.044 0.000 1.984 192 A CA 2.327 54.346 52.037 -0.031 0.000 0.785 192 A CB -2.267 16.735 19.000 0.003 0.000 0.849 192 A HN 0.811 nan 8.150 nan 0.000 0.501 193 P HA 0.000 nan 4.420 nan 0.000 0.244 193 P C 0.658 177.935 177.300 -0.038 0.000 1.211 193 P CA 0.912 63.986 63.100 -0.042 0.000 0.760 193 P CB -0.010 31.665 31.700 -0.043 0.000 0.961 194 R N -1.131 119.340 120.500 -0.050 0.000 2.535 194 R HA 0.349 4.689 4.340 -0.000 0.000 0.323 194 R C 0.557 176.831 176.300 -0.042 0.000 0.979 194 R CA 0.068 56.142 56.100 -0.044 0.000 1.120 194 R CB 0.213 30.472 30.300 -0.067 0.000 1.306 194 R HN 0.291 nan 8.270 nan 0.000 0.540 195 M N -1.250 118.327 119.600 -0.038 0.000 2.518 195 M HA 0.556 5.036 4.480 -0.000 0.000 0.300 195 M C -0.992 175.295 176.300 -0.021 0.000 1.175 195 M CA -1.188 54.095 55.300 -0.029 0.000 0.890 195 M CB 2.557 35.127 32.600 -0.050 0.000 1.710 195 M HN -0.355 nan 8.290 nan 0.000 0.453 196 V N 2.930 122.855 119.914 0.018 0.000 2.448 196 V HA 0.465 4.585 4.120 -0.000 0.000 0.295 196 V C -0.828 175.279 176.094 0.021 0.000 1.025 196 V CA -0.729 61.572 62.300 0.002 0.000 0.859 196 V CB 1.852 33.679 31.823 0.007 0.000 0.988 196 V HN 0.805 nan 8.190 nan 0.000 0.431 197 L N 5.284 126.455 121.223 -0.086 0.000 2.260 197 L HA 0.816 5.155 4.340 -0.000 0.000 0.289 197 L C 0.250 177.110 176.870 -0.016 0.000 1.057 197 L CA 0.423 55.201 54.840 -0.104 0.000 0.811 197 L CB 0.555 42.418 42.059 -0.327 0.000 1.184 197 L HN 0.809 nan 8.230 nan 0.000 0.429 198 A N 4.294 127.160 122.820 0.076 0.000 2.386 198 A HA 1.035 5.355 4.320 -0.000 0.000 0.308 198 A C -0.931 176.682 177.584 0.048 0.000 1.128 198 A CA -0.028 52.008 52.037 -0.002 0.000 0.789 198 A CB 1.601 20.486 19.000 -0.192 0.000 1.325 198 A HN 1.266 nan 8.150 nan 0.000 0.437 199 A N -0.752 122.071 122.820 0.005 0.000 2.608 199 A HA 0.910 5.230 4.320 -0.000 0.000 0.292 199 A C -0.804 176.782 177.584 0.003 0.000 1.066 199 A CA 0.067 52.124 52.037 0.033 0.000 0.676 199 A CB 0.940 19.971 19.000 0.052 0.000 1.277 199 A HN 2.616 nan 8.150 nan 0.000 0.413 200 A N 0.038 122.865 122.820 0.011 0.000 2.488 200 A HA 1.002 5.322 4.320 -0.000 0.000 0.295 200 A C 0.210 177.800 177.584 0.010 0.000 1.045 200 A CA 0.492 52.527 52.037 -0.003 0.000 0.703 200 A CB 0.843 19.824 19.000 -0.033 0.000 1.271 200 A HN 2.910 nan 8.150 nan 0.000 0.400 201 G N 0.425 109.231 108.800 0.010 0.000 2.240 201 G HA2 0.471 4.431 3.960 -0.000 0.000 0.199 201 G HA3 0.471 4.431 3.960 -0.000 0.000 0.199 201 G C 0.340 175.251 174.900 0.018 0.000 1.342 201 G CA 0.063 45.171 45.100 0.014 0.000 1.145 201 G HN 1.866 nan 8.290 nan 0.000 0.477 202 G N 0.896 109.708 108.800 0.020 0.000 2.985 202 G HA2 0.675 4.635 3.960 -0.000 0.000 0.282 202 G HA3 0.675 4.635 3.960 -0.000 0.000 0.282 202 G C -0.099 174.816 174.900 0.025 0.000 0.791 202 G CA 0.950 46.063 45.100 0.021 0.000 1.934 202 G HN 1.576 nan 8.290 nan 0.000 0.563 203 L N -2.409 118.831 121.223 0.029 0.000 2.469 203 L HA 0.764 5.104 4.340 -0.000 0.000 0.256 203 L C -0.747 176.147 176.870 0.040 0.000 1.006 203 L CA -1.352 53.508 54.840 0.033 0.000 0.832 203 L CB 1.729 43.810 42.059 0.036 0.000 1.421 203 L HN 0.034 nan 8.230 nan 0.000 0.410 204 E N -0.471 119.752 120.200 0.040 0.000 2.175 204 E HA 0.201 4.550 4.350 -0.000 0.000 0.278 204 E C -0.160 176.483 176.600 0.071 0.000 0.969 204 E CA -0.595 55.838 56.400 0.055 0.000 0.796 204 E CB 1.520 31.245 29.700 0.042 0.000 1.104 204 E HN 0.798 nan 8.360 nan 0.000 0.395 205 H N 3.850 122.921 119.070 0.002 0.000 2.460 205 H HA -0.155 4.401 4.556 -0.000 0.000 0.297 205 H C 1.731 177.062 175.328 0.005 0.000 1.103 205 H CA 1.957 58.005 56.048 -0.000 0.000 1.292 205 H CB 0.345 30.103 29.762 -0.007 0.000 1.376 205 H HN 0.424 nan 8.280 nan 0.000 0.531 206 R N -0.124 120.374 120.500 -0.004 0.000 2.080 206 R HA -0.168 4.172 4.340 -0.000 0.000 0.236 206 R C 2.542 178.797 176.300 -0.074 0.000 1.137 206 R CA 1.927 58.000 56.100 -0.044 0.000 0.943 206 R CB -0.194 30.111 30.300 0.009 0.000 0.846 206 R HN 0.545 nan 8.270 nan 0.000 0.431 207 Q N 0.406 120.186 119.800 -0.034 0.000 2.045 207 Q HA -0.231 4.109 4.340 -0.000 0.000 0.206 207 Q C 2.299 178.279 176.000 -0.034 0.000 0.991 207 Q CA 1.516 57.310 55.803 -0.016 0.000 0.851 207 Q CB -0.253 28.489 28.738 0.007 0.000 0.911 207 Q HN 0.390 nan 8.270 nan 0.000 0.418 208 L N 0.626 121.805 121.223 -0.075 0.000 1.990 208 L HA -0.253 4.087 4.340 -0.000 0.000 0.213 208 L C 2.417 179.210 176.870 -0.129 0.000 1.072 208 L CA 1.294 56.078 54.840 -0.092 0.000 0.755 208 L CB -0.431 41.546 42.059 -0.137 0.000 0.889 208 L HN 0.390 nan 8.230 nan 0.000 0.432 209 L N -0.487 120.587 121.223 -0.248 0.000 2.012 209 L HA -0.305 4.034 4.340 -0.000 0.000 0.210 209 L C 2.270 179.100 176.870 -0.067 0.000 1.073 209 L CA 1.813 56.539 54.840 -0.190 0.000 0.748 209 L CB -0.528 41.391 42.059 -0.233 0.000 0.891 209 L HN 0.353 nan 8.230 nan 0.000 0.431 210 D N -0.040 120.332 120.400 -0.046 0.000 2.126 210 D HA -0.245 4.395 4.640 -0.000 0.000 0.190 210 D C 2.265 178.583 176.300 0.030 0.000 1.001 210 D CA 1.464 55.460 54.000 -0.007 0.000 0.841 210 D CB -0.344 40.456 40.800 -0.000 0.000 0.949 210 D HN 0.288 nan 8.370 nan 0.000 0.446 211 L N 0.396 121.663 121.223 0.073 0.000 2.046 211 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 211 L C 2.573 179.606 176.870 0.272 0.000 1.077 211 L CA 1.224 56.185 54.840 0.202 0.000 0.747 211 L CB -0.503 41.689 42.059 0.221 0.000 0.896 211 L HN -0.020 nan 8.230 nan 0.000 0.432 212 A N -0.715 122.196 122.820 0.153 0.000 1.883 212 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 212 A C 2.309 180.011 177.584 0.196 0.000 1.186 212 A CA 1.554 53.678 52.037 0.147 0.000 0.624 212 A CB -0.491 18.481 19.000 -0.047 0.000 0.822 212 A HN 0.373 nan 8.150 nan 0.000 0.444 213 Q N -0.450 119.405 119.800 0.093 0.000 2.084 213 Q HA -0.167 4.172 4.340 -0.000 0.000 0.202 213 Q C 2.100 178.128 176.000 0.046 0.000 0.978 213 Q CA 1.934 57.777 55.803 0.066 0.000 0.844 213 Q CB -0.345 28.406 28.738 0.021 0.000 0.898 213 Q HN 0.783 nan 8.270 nan 0.000 0.426 214 K N -0.426 119.975 120.400 0.001 0.000 2.002 214 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 214 K C 1.534 177.973 176.600 -0.269 0.000 1.048 214 K CA 1.425 57.597 56.287 -0.192 0.000 0.930 214 K CB 0.039 32.329 32.500 -0.351 0.000 0.714 214 K HN 0.394 nan 8.250 nan 0.000 0.438 215 H N -2.520 116.600 119.070 0.084 0.000 2.705 215 H HA 0.089 4.645 4.556 -0.000 0.000 0.269 215 H C 0.383 175.604 175.328 -0.177 0.000 0.998 215 H CA 0.116 56.135 56.048 -0.048 0.000 1.193 215 H CB 0.561 30.247 29.762 -0.127 0.000 1.485 215 H HN 0.143 nan 8.280 nan 0.000 0.521 216 F N 1.457 121.476 119.950 0.114 0.000 2.654 216 F HA 0.123 4.650 4.527 -0.000 0.000 0.303 216 F C 1.131 176.962 175.800 0.051 0.000 1.099 216 F CA -0.362 57.684 58.000 0.078 0.000 1.270 216 F CB 0.817 39.857 39.000 0.068 0.000 1.024 216 F HN -0.102 nan 8.300 nan 0.000 0.548 217 S N 0.729 116.529 115.700 0.166 0.000 2.455 217 S HA 0.500 4.970 4.470 -0.000 0.000 0.278 217 S C 0.764 175.409 174.600 0.076 0.000 1.216 217 S CA 0.529 58.791 58.200 0.103 0.000 1.055 217 S CB 0.485 63.719 63.200 0.056 0.000 0.939 217 S HN 0.756 nan 8.310 nan 0.000 0.494 218 G N 3.724 112.576 108.800 0.087 0.000 2.337 218 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.134 218 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.134 218 G C -0.123 174.844 174.900 0.111 0.000 1.052 218 G CA 0.077 45.224 45.100 0.078 0.000 0.737 218 G HN 0.628 nan 8.290 nan 0.000 0.485 219 L N -0.394 120.915 121.223 0.143 0.000 2.838 219 L HA 0.418 4.758 4.340 -0.000 0.000 0.184 219 L C 2.480 179.516 176.870 0.277 0.000 1.336 219 L CA 0.572 55.532 54.840 0.199 0.000 2.330 219 L CB -0.650 41.505 42.059 0.159 0.000 2.220 219 L HN 0.253 nan 8.230 nan 0.000 1.026 220 S N 0.234 116.016 115.700 0.137 0.000 2.711 220 S HA -0.041 4.429 4.470 -0.000 0.000 0.237 220 S C 1.424 176.115 174.600 0.152 0.000 0.971 220 S CA 0.615 58.876 58.200 0.101 0.000 0.964 220 S CB -0.783 62.346 63.200 -0.119 0.000 0.775 220 S HN 0.563 nan 8.310 nan 0.000 0.540 221 G N 1.006 109.892 108.800 0.144 0.000 2.637 221 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.215 221 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.215 221 G C 0.557 175.521 174.900 0.106 0.000 1.289 221 G CA 0.899 46.059 45.100 0.100 0.000 0.816 221 G HN 0.522 nan 8.290 nan 0.000 0.580 222 T N 0.362 114.975 114.554 0.099 0.000 3.579 222 T HA 0.498 4.848 4.350 -0.000 0.000 0.328 222 T C -0.645 174.110 174.700 0.091 0.000 1.481 222 T CA -0.078 62.061 62.100 0.065 0.000 1.144 222 T CB 0.056 68.933 68.868 0.016 0.000 1.205 222 T HN 0.406 nan 8.240 nan 0.000 0.812 223 Y N 1.249 121.553 120.300 0.007 0.000 2.610 223 Y HA 0.079 4.629 4.550 -0.000 0.000 0.102 223 Y C 0.868 176.770 175.900 0.003 0.000 0.950 223 Y CA -0.021 58.081 58.100 0.004 0.000 1.839 223 Y CB 0.140 38.605 38.460 0.009 0.000 1.162 223 Y HN 0.548 nan 8.280 nan 0.000 0.205 224 D N 1.101 121.669 120.400 0.280 0.000 3.950 224 D HA -0.357 4.283 4.640 -0.000 0.000 0.220 224 D C 0.514 176.891 176.300 0.129 0.000 0.728 224 D CA 1.885 55.956 54.000 0.119 0.000 0.821 224 D CB -1.104 39.732 40.800 0.061 0.000 0.384 224 D HN 0.702 nan 8.370 nan 0.000 0.299 225 E N -0.989 119.258 120.200 0.079 0.000 3.492 225 E HA -0.260 4.090 4.350 -0.000 0.000 0.303 225 E C -0.520 176.113 176.600 0.055 0.000 1.507 225 E CA 1.759 58.196 56.400 0.062 0.000 2.055 225 E CB -1.173 28.562 29.700 0.058 0.000 1.950 225 E HN 0.751 nan 8.360 nan 0.000 0.470 226 D N -0.617 119.811 120.400 0.048 0.000 2.302 226 D HA 0.493 5.133 4.640 -0.000 0.000 0.248 226 D C -0.288 176.036 176.300 0.040 0.000 1.094 226 D CA 1.396 55.418 54.000 0.037 0.000 0.897 226 D CB 0.930 41.745 40.800 0.026 0.000 1.200 226 D HN 0.744 nan 8.370 nan 0.000 0.429 227 A N 1.680 124.518 122.820 0.029 0.000 4.143 227 A HA -0.104 4.216 4.320 -0.000 0.000 0.183 227 A C -0.385 177.204 177.584 0.009 0.000 1.288 227 A CA -0.105 51.944 52.037 0.020 0.000 1.225 227 A CB -1.851 17.160 19.000 0.017 0.000 0.987 227 A HN 0.332 nan 8.150 nan 0.000 0.744 228 V N 1.920 121.844 119.914 0.017 0.000 2.275 228 V HA 0.519 4.639 4.120 -0.000 0.000 0.272 228 V C -1.512 174.607 176.094 0.041 0.000 1.028 228 V CA -0.805 61.503 62.300 0.012 0.000 0.810 228 V CB 0.591 32.416 31.823 0.003 0.000 1.043 228 V HN 0.519 nan 8.190 nan 0.000 0.453 229 P HA 0.572 nan 4.420 nan 0.000 0.278 229 P C 0.007 177.381 177.300 0.123 0.000 1.258 229 P CA -0.286 62.867 63.100 0.087 0.000 0.811 229 P CB 0.758 32.519 31.700 0.101 0.000 1.063 230 T N 0.173 114.787 114.554 0.099 0.000 2.912 230 T HA 0.439 4.789 4.350 -0.000 0.000 0.280 230 T C 0.158 174.903 174.700 0.075 0.000 0.989 230 T CA -0.625 61.535 62.100 0.101 0.000 0.995 230 T CB 0.448 69.356 68.868 0.067 0.000 1.077 230 T HN 0.184 nan 8.240 nan 0.000 0.531 231 L N 2.207 123.448 121.223 0.031 0.000 2.305 231 L HA 0.357 4.697 4.340 -0.000 0.000 0.281 231 L C 0.629 177.477 176.870 -0.036 0.000 1.085 231 L CA -0.601 54.197 54.840 -0.070 0.000 0.813 231 L CB 1.132 43.071 42.059 -0.200 0.000 1.157 231 L HN 0.762 nan 8.230 nan 0.000 0.436 232 S N 3.078 118.752 115.700 -0.043 0.000 2.562 232 S HA 0.498 4.968 4.470 -0.000 0.000 0.275 232 S C -2.358 172.222 174.600 -0.033 0.000 1.281 232 S CA -1.456 56.732 58.200 -0.020 0.000 1.045 232 S CB 0.741 63.935 63.200 -0.011 0.000 0.962 232 S HN 0.350 nan 8.310 nan 0.000 0.503 233 P HA 0.214 nan 4.420 nan 0.000 0.268 233 P C -0.917 176.380 177.300 -0.005 0.000 1.208 233 P CA -0.449 62.654 63.100 0.006 0.000 0.777 233 P CB 0.182 31.905 31.700 0.039 0.000 0.875 234 C N 2.869 122.162 119.300 -0.012 0.000 2.303 234 C HA 0.378 4.838 4.460 -0.000 0.000 0.326 234 C C 0.757 175.840 174.990 0.155 0.000 1.285 234 C CA -0.665 58.352 59.018 -0.003 0.000 1.675 234 C CB 0.093 27.708 27.740 -0.208 0.000 2.289 234 C HN 0.559 nan 8.230 nan 0.000 0.512 235 R N 2.498 123.096 120.500 0.163 0.000 2.449 235 R HA 0.173 4.513 4.340 -0.000 0.000 0.296 235 R C -0.745 175.752 176.300 0.327 0.000 1.047 235 R CA -0.024 56.200 56.100 0.206 0.000 1.018 235 R CB 0.268 30.640 30.300 0.121 0.000 0.962 235 R HN 0.748 nan 8.270 nan 0.000 0.428 236 F N 3.713 123.777 119.950 0.189 0.000 2.396 236 F HA 0.175 4.702 4.527 -0.000 0.000 0.343 236 F C 0.560 176.360 175.800 -0.001 0.000 1.104 236 F CA 0.235 58.279 58.000 0.074 0.000 1.161 236 F CB 1.638 40.661 39.000 0.039 0.000 1.146 236 F HN 0.544 nan 8.300 nan 0.000 0.522 237 T N 3.196 117.440 114.554 -0.518 0.000 3.045 237 T HA 0.259 4.609 4.350 -0.000 0.000 0.239 237 T C 0.461 175.025 174.700 -0.226 0.000 1.008 237 T CA 0.578 62.515 62.100 -0.272 0.000 1.143 237 T CB -0.343 68.387 68.868 -0.230 0.000 0.894 237 T HN 1.084 nan 8.240 nan 0.000 0.451 238 G N 2.232 110.739 108.800 -0.489 0.000 2.940 238 G HA2 0.047 4.007 3.960 -0.000 0.000 0.273 238 G HA3 0.047 4.007 3.960 -0.000 0.000 0.273 238 G C -0.053 174.766 174.900 -0.135 0.000 1.030 238 G CA -0.071 44.999 45.100 -0.049 0.000 1.066 238 G HN 0.947 nan 8.290 nan 0.000 0.466 239 S N 0.362 115.955 115.700 -0.179 0.000 2.755 239 S HA 0.832 5.302 4.470 -0.000 0.000 0.286 239 S C -0.820 173.680 174.600 -0.166 0.000 1.207 239 S CA -0.228 57.775 58.200 -0.328 0.000 0.892 239 S CB 2.179 65.216 63.200 -0.272 0.000 1.240 239 S HN 1.533 nan 8.310 nan 0.000 0.525 240 Q N -0.170 119.525 119.800 -0.174 0.000 2.345 240 Q HA 0.729 5.069 4.340 -0.000 0.000 0.275 240 Q C -2.126 173.831 176.000 -0.072 0.000 1.063 240 Q CA -0.757 55.028 55.803 -0.030 0.000 0.819 240 Q CB 2.117 30.902 28.738 0.078 0.000 1.356 240 Q HN 0.805 nan 8.270 nan 0.000 0.418 241 I N 3.657 124.194 120.570 -0.054 0.000 2.476 241 I HA 0.451 4.621 4.170 -0.000 0.000 0.281 241 I C -1.634 174.442 176.117 -0.069 0.000 1.040 241 I CA -0.579 60.649 61.300 -0.120 0.000 1.094 241 I CB 0.769 38.642 38.000 -0.210 0.000 1.219 241 I HN 0.722 nan 8.210 nan 0.000 0.450 242 C N 6.133 125.409 119.300 -0.040 0.000 2.251 242 C HA 0.325 4.785 4.460 -0.000 0.000 0.323 242 C C 0.160 175.199 174.990 0.081 0.000 1.241 242 C CA -0.449 58.604 59.018 0.058 0.000 1.601 242 C CB -0.395 27.388 27.740 0.072 0.000 2.251 242 C HN 0.685 nan 8.230 nan 0.000 0.488 243 H N 2.900 122.007 119.070 0.060 0.000 2.818 243 H HA 0.375 4.931 4.556 -0.000 0.000 0.269 243 H C 0.522 176.026 175.328 0.294 0.000 1.277 243 H CA -0.583 55.543 56.048 0.131 0.000 1.290 243 H CB 0.085 29.929 29.762 0.136 0.000 1.479 243 H HN 0.618 nan 8.280 nan 0.000 0.507 244 R N 3.316 124.060 120.500 0.406 0.000 2.347 244 R HA 0.089 4.429 4.340 -0.000 0.000 0.304 244 R C -0.857 175.627 176.300 0.306 0.000 1.072 244 R CA 0.007 56.279 56.100 0.288 0.000 0.980 244 R CB 0.465 30.863 30.300 0.163 0.000 0.986 244 R HN 0.554 nan 8.270 nan 0.000 0.448 245 E N 3.821 124.127 120.200 0.176 0.000 2.649 245 E HA 0.106 4.456 4.350 -0.000 0.000 0.310 245 E C -0.944 175.653 176.600 -0.005 0.000 1.036 245 E CA -0.336 56.121 56.400 0.094 0.000 0.772 245 E CB 0.776 30.497 29.700 0.035 0.000 1.513 245 E HN 0.638 nan 8.360 nan 0.000 0.384 246 D N 1.456 121.860 120.400 0.006 0.000 2.392 246 D HA -0.021 4.619 4.640 -0.000 0.000 0.228 246 D C 1.589 177.858 176.300 -0.051 0.000 1.003 246 D CA 0.959 54.939 54.000 -0.032 0.000 0.917 246 D CB 0.165 40.946 40.800 -0.031 0.000 0.890 246 D HN 0.595 nan 8.370 nan 0.000 0.532 247 G N -0.146 108.631 108.800 -0.039 0.000 2.511 247 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.217 247 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.217 247 G C 0.732 175.592 174.900 -0.066 0.000 1.133 247 G CA -0.032 45.043 45.100 -0.042 0.000 0.792 247 G HN 0.215 nan 8.290 nan 0.000 0.539 248 L N 0.412 121.572 121.223 -0.106 0.000 2.399 248 L HA 0.282 4.622 4.340 -0.000 0.000 0.266 248 L C -1.402 175.418 176.870 -0.084 0.000 1.114 248 L CA -1.711 53.050 54.840 -0.131 0.000 0.804 248 L CB 1.605 43.503 42.059 -0.268 0.000 1.146 248 L HN -0.073 nan 8.230 nan 0.000 0.451 249 P HA 0.208 nan 4.420 nan 0.000 0.259 249 P C -0.289 177.024 177.300 0.021 0.000 1.233 249 P CA 0.533 63.624 63.100 -0.015 0.000 0.827 249 P CB 0.689 32.387 31.700 -0.004 0.000 1.154 250 L N -0.616 120.624 121.223 0.029 0.000 2.401 250 L HA 0.725 5.064 4.340 -0.000 0.000 0.266 250 L C -0.196 176.727 176.870 0.089 0.000 0.991 250 L CA -1.431 53.450 54.840 0.069 0.000 0.818 250 L CB 2.187 44.291 42.059 0.074 0.000 1.321 250 L HN -0.246 nan 8.230 nan 0.000 0.413 251 A N 0.735 123.614 122.820 0.097 0.000 2.327 251 A HA 0.615 4.935 4.320 -0.000 0.000 0.283 251 A C -1.065 176.586 177.584 0.112 0.000 1.127 251 A CA -0.214 51.890 52.037 0.111 0.000 0.810 251 A CB 0.141 19.211 19.000 0.117 0.000 1.066 251 A HN 0.723 nan 8.150 nan 0.000 0.492 252 H N -0.132 118.953 119.070 0.025 0.000 2.457 252 H HA 0.620 5.176 4.556 -0.000 0.000 0.335 252 H C -0.655 174.657 175.328 -0.027 0.000 1.115 252 H CA -0.232 55.853 56.048 0.061 0.000 1.219 252 H CB 1.699 31.595 29.762 0.224 0.000 1.471 252 H HN 0.365 nan 8.280 nan 0.000 0.491 253 V N 1.728 121.505 119.914 -0.229 0.000 2.760 253 V HA 0.755 4.875 4.120 -0.000 0.000 0.309 253 V C -0.715 175.211 176.094 -0.280 0.000 1.077 253 V CA -0.868 61.205 62.300 -0.379 0.000 0.910 253 V CB 1.925 33.187 31.823 -0.936 0.000 1.008 253 V HN 0.931 nan 8.190 nan 0.000 0.424 254 A N 5.295 128.056 122.820 -0.098 0.000 2.411 254 A HA 0.831 5.150 4.320 -0.000 0.000 0.285 254 A C -1.098 176.523 177.584 0.061 0.000 1.129 254 A CA -0.316 51.707 52.037 -0.023 0.000 0.736 254 A CB 0.945 19.759 19.000 -0.309 0.000 1.186 254 A HN 0.892 nan 8.150 nan 0.000 0.445 255 I N 2.120 122.801 120.570 0.184 0.000 2.493 255 I HA 0.868 5.038 4.170 -0.000 0.000 0.298 255 I C -0.222 176.093 176.117 0.329 0.000 0.998 255 I CA -0.563 60.885 61.300 0.247 0.000 1.137 255 I CB 1.866 40.036 38.000 0.283 0.000 1.310 255 I HN 0.871 nan 8.210 nan 0.000 0.445 256 A N 6.323 129.301 122.820 0.263 0.000 2.604 256 A HA 0.659 4.979 4.320 -0.000 0.000 0.295 256 A C -1.267 176.377 177.584 0.101 0.000 1.067 256 A CA -0.448 51.697 52.037 0.181 0.000 0.683 256 A CB 1.371 20.555 19.000 0.307 0.000 1.281 256 A HN 0.744 nan 8.150 nan 0.000 0.407 257 V N -1.223 118.585 119.914 -0.177 0.000 3.193 257 V HA 0.732 4.852 4.120 -0.000 0.000 0.320 257 V C 0.277 175.999 176.094 -0.620 0.000 1.112 257 V CA -0.753 61.327 62.300 -0.366 0.000 1.026 257 V CB 1.420 32.910 31.823 -0.554 0.000 1.128 257 V HN 1.006 nan 8.190 nan 0.000 0.452 258 E N 0.816 120.351 120.200 -1.108 0.000 2.290 258 E HA 0.455 4.805 4.350 -0.000 0.000 0.277 258 E C 0.218 176.568 176.600 -0.418 0.000 1.035 258 E CA 0.026 55.823 56.400 -1.004 0.000 0.873 258 E CB 0.796 29.752 29.700 -1.241 0.000 1.029 258 E HN 1.087 nan 8.360 nan 0.000 0.419 259 G N 4.245 112.881 108.800 -0.275 0.000 2.477 259 G HA2 0.256 4.216 3.960 -0.000 0.000 0.304 259 G HA3 0.256 4.216 3.960 -0.000 0.000 0.304 259 G C -1.857 172.959 174.900 -0.140 0.000 1.175 259 G CA -1.172 43.743 45.100 -0.308 0.000 0.907 259 G HN 0.473 nan 8.290 nan 0.000 0.509 260 P HA 0.135 nan 4.420 nan 0.000 0.218 260 P C 0.916 178.283 177.300 0.112 0.000 1.152 260 P CA 1.384 64.513 63.100 0.048 0.000 0.826 260 P CB 0.231 31.892 31.700 -0.064 0.000 0.790 261 G N -1.782 107.026 108.800 0.013 0.000 2.587 261 G HA2 -0.122 3.837 3.960 -0.000 0.000 0.686 261 G HA3 -0.122 3.837 3.960 -0.000 0.000 0.686 261 G C -0.013 174.957 174.900 0.118 0.000 1.236 261 G CA -0.466 44.649 45.100 0.026 0.000 0.820 261 G HN -0.011 nan 8.290 nan 0.000 0.645 262 W N 0.398 121.789 121.300 0.151 0.000 2.289 262 W HA -0.259 4.401 4.660 -0.000 0.000 0.351 262 W C 2.970 179.681 176.519 0.320 0.000 1.450 262 W CA 3.518 60.979 57.345 0.193 0.000 1.372 262 W CB -0.841 28.695 29.460 0.127 0.000 1.074 262 W HN 1.274 nan 8.180 nan 0.000 0.470 263 A N -1.872 121.285 122.820 0.561 0.000 2.067 263 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 263 A C 0.867 178.651 177.584 0.333 0.000 1.158 263 A CA 0.806 53.112 52.037 0.449 0.000 0.661 263 A CB -0.874 18.314 19.000 0.313 0.000 0.801 263 A HN 0.329 nan 8.150 nan 0.000 0.452 264 H N 0.602 119.808 119.070 0.226 0.000 3.046 264 H HA 0.114 4.670 4.556 -0.000 0.000 0.303 264 H C -1.686 173.734 175.328 0.153 0.000 1.002 264 H CA -1.629 54.516 56.048 0.162 0.000 1.460 264 H CB 1.040 30.883 29.762 0.135 0.000 1.493 264 H HN 0.088 nan 8.280 nan 0.000 0.559 265 P HA -0.123 nan 4.420 nan 0.000 0.219 265 P C 1.049 178.495 177.300 0.243 0.000 1.146 265 P CA 0.912 64.168 63.100 0.261 0.000 0.808 265 P CB 0.416 32.229 31.700 0.188 0.000 0.779 266 D N -1.211 119.360 120.400 0.285 0.000 2.315 266 D HA -0.152 4.488 4.640 -0.000 0.000 0.211 266 D C 1.706 178.006 176.300 0.001 0.000 0.977 266 D CA 0.721 54.773 54.000 0.086 0.000 0.894 266 D CB -0.656 40.052 40.800 -0.154 0.000 0.910 266 D HN 0.101 nan 8.370 nan 0.000 0.490 267 N N -0.311 118.412 118.700 0.037 0.000 2.166 267 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 267 N C 1.887 177.406 175.510 0.014 0.000 1.019 267 N CA 0.476 53.520 53.050 -0.010 0.000 0.856 267 N CB -0.096 38.425 38.487 0.057 0.000 0.993 267 N HN 0.129 nan 8.380 nan 0.000 0.426 268 V N 1.670 121.634 119.914 0.083 0.000 2.261 268 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 268 V C 2.510 178.635 176.094 0.052 0.000 1.047 268 V CA 1.941 64.290 62.300 0.082 0.000 1.015 268 V CB -1.092 30.823 31.823 0.154 0.000 0.642 268 V HN 0.276 nan 8.190 nan 0.000 0.446 269 A N -0.416 122.438 122.820 0.057 0.000 1.940 269 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 269 A C 2.262 179.866 177.584 0.033 0.000 1.176 269 A CA 1.849 53.915 52.037 0.050 0.000 0.631 269 A CB -0.585 18.451 19.000 0.060 0.000 0.814 269 A HN 0.498 nan 8.150 nan 0.000 0.446 270 L N -0.911 120.309 121.223 -0.005 0.000 2.046 270 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 270 L C 2.870 179.743 176.870 0.004 0.000 1.077 270 L CA 1.271 56.093 54.840 -0.031 0.000 0.747 270 L CB -0.480 41.473 42.059 -0.176 0.000 0.896 270 L HN 0.426 nan 8.230 nan 0.000 0.432 271 Q N -0.577 119.219 119.800 -0.006 0.000 2.224 271 Q HA -0.130 4.210 4.340 -0.000 0.000 0.203 271 Q C 2.297 178.316 176.000 0.030 0.000 0.970 271 Q CA 1.156 56.963 55.803 0.007 0.000 0.865 271 Q CB -0.209 28.517 28.738 -0.020 0.000 0.922 271 Q HN 0.400 nan 8.270 nan 0.000 0.445 272 V N 0.733 120.667 119.914 0.034 0.000 2.379 272 V HA -0.185 3.935 4.120 -0.000 0.000 0.245 272 V C 2.329 178.449 176.094 0.043 0.000 1.044 272 V CA 1.589 63.911 62.300 0.038 0.000 1.036 272 V CB -0.919 30.927 31.823 0.039 0.000 0.664 272 V HN 0.281 nan 8.190 nan 0.000 0.453 273 A N -0.036 122.815 122.820 0.052 0.000 1.930 273 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 273 A C 2.085 179.710 177.584 0.069 0.000 1.175 273 A CA 2.059 54.130 52.037 0.056 0.000 0.627 273 A CB -0.787 18.258 19.000 0.076 0.000 0.815 273 A HN 0.653 nan 8.150 nan 0.000 0.443 274 N N 0.013 118.768 118.700 0.091 0.000 2.043 274 N HA -0.162 4.578 4.740 -0.000 0.000 0.193 274 N C 2.065 177.637 175.510 0.103 0.000 1.037 274 N CA 1.139 54.258 53.050 0.114 0.000 0.851 274 N CB -0.255 38.300 38.487 0.113 0.000 1.027 274 N HN 0.462 nan 8.380 nan 0.000 0.422 275 A N 1.585 124.455 122.820 0.083 0.000 1.958 275 A HA -0.197 4.123 4.320 -0.000 0.000 0.221 275 A C 2.083 179.691 177.584 0.040 0.000 1.178 275 A CA 1.335 53.413 52.037 0.068 0.000 0.642 275 A CB -0.839 18.191 19.000 0.049 0.000 0.816 275 A HN 0.293 nan 8.150 nan 0.000 0.453 276 I N -0.729 119.861 120.570 0.034 0.000 2.226 276 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 276 I C 2.319 178.445 176.117 0.014 0.000 1.100 276 I CA 1.323 62.632 61.300 0.015 0.000 1.374 276 I CB -0.385 37.619 38.000 0.007 0.000 1.057 276 I HN 0.316 nan 8.210 nan 0.000 0.413 277 I N 0.129 120.714 120.570 0.025 0.000 2.233 277 I HA -0.054 4.116 4.170 -0.000 0.000 0.243 277 I C 1.767 177.968 176.117 0.140 0.000 1.093 277 I CA 0.988 62.301 61.300 0.022 0.000 1.380 277 I CB -0.839 37.137 38.000 -0.040 0.000 1.067 277 I HN 0.468 nan 8.210 nan 0.000 0.413 278 G N 0.867 109.755 108.800 0.148 0.000 2.547 278 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.271 278 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.271 278 G C -0.205 174.861 174.900 0.276 0.000 1.209 278 G CA 0.562 45.725 45.100 0.106 0.000 0.959 278 G HN 0.715 nan 8.290 nan 0.000 0.563 279 H N -2.573 116.588 119.070 0.152 0.000 2.960 279 H HA 0.830 5.386 4.556 -0.000 0.000 0.338 279 H C -0.878 174.113 175.328 -0.562 0.000 1.261 279 H CA -0.733 55.202 56.048 -0.189 0.000 1.136 279 H CB 1.665 31.431 29.762 0.007 0.000 1.875 279 H HN 1.438 nan 8.280 nan 0.000 0.550 280 Y N -0.037 119.642 120.300 -1.035 0.000 2.604 280 Y HA 0.449 4.999 4.550 -0.000 0.000 0.331 280 Y C -2.113 173.155 175.900 -1.054 0.000 1.158 280 Y CA -0.956 56.451 58.100 -1.156 0.000 1.056 280 Y CB 2.552 40.314 38.460 -1.163 0.000 1.330 280 Y HN 1.114 nan 8.280 nan 0.000 0.457 281 D N 1.666 120.665 120.400 -2.334 0.000 2.736 281 D HA 0.289 4.929 4.640 -0.000 0.000 0.223 281 D C 0.298 175.708 176.300 -1.484 0.000 1.231 281 D CA -0.329 52.803 54.000 -1.448 0.000 0.818 281 D CB 1.337 41.562 40.800 -0.959 0.000 1.587 281 D HN 0.764 nan 8.370 nan 0.000 0.463 282 C N 1.117 119.976 119.300 -0.736 0.000 2.466 282 C HA 0.065 4.524 4.460 -0.000 0.000 0.283 282 C C 1.813 176.672 174.990 -0.218 0.000 1.472 282 C CA 0.997 59.773 59.018 -0.404 0.000 1.765 282 C CB -1.916 25.735 27.740 -0.149 0.000 1.724 282 C HN 0.647 nan 8.230 nan 0.000 0.560 283 T N -4.529 109.920 114.554 -0.174 0.000 3.163 283 T HA 0.216 4.566 4.350 -0.000 0.000 0.252 283 T C 0.005 174.785 174.700 0.132 0.000 1.056 283 T CA -0.150 61.949 62.100 -0.002 0.000 0.947 283 T CB -0.592 68.288 68.868 0.020 0.000 1.016 283 T HN 0.459 nan 8.240 nan 0.000 0.554 284 Y N 2.425 122.617 120.300 -0.179 0.000 2.425 284 Y HA 0.550 5.100 4.550 -0.000 0.000 0.331 284 Y C 1.333 177.221 175.900 -0.020 0.000 1.157 284 Y CA -1.277 56.765 58.100 -0.096 0.000 1.372 284 Y CB 0.194 38.594 38.460 -0.099 0.000 1.253 284 Y HN 0.290 nan 8.280 nan 0.000 0.536 285 G N 0.938 109.800 108.800 0.102 0.000 2.467 285 G HA2 0.457 4.417 3.960 -0.000 0.000 0.257 285 G HA3 0.457 4.417 3.960 -0.000 0.000 0.257 285 G C 0.136 175.087 174.900 0.086 0.000 1.227 285 G CA -0.013 45.126 45.100 0.066 0.000 0.835 285 G HN 1.115 nan 8.290 nan 0.000 0.556 286 G N -0.285 108.558 108.800 0.071 0.000 3.414 286 G HA2 0.278 4.238 3.960 -0.000 0.000 0.504 286 G HA3 0.278 4.238 3.960 -0.000 0.000 0.504 286 G C 0.710 175.668 174.900 0.097 0.000 0.936 286 G CA 0.136 45.276 45.100 0.067 0.000 0.748 286 G HN 1.514 nan 8.290 nan 0.000 0.408 287 G N 1.375 110.183 108.800 0.014 0.000 2.797 287 G HA2 0.569 4.529 3.960 -0.000 0.000 0.211 287 G HA3 0.569 4.529 3.960 -0.000 0.000 0.211 287 G C 1.901 176.758 174.900 -0.072 0.000 1.236 287 G CA 1.506 46.625 45.100 0.031 0.000 0.833 287 G HN 1.853 nan 8.290 nan 0.000 0.624 288 A N 0.309 123.015 122.820 -0.191 0.000 2.070 288 A HA 0.026 4.346 4.320 -0.000 0.000 0.220 288 A C 1.805 179.328 177.584 -0.100 0.000 1.159 288 A CA 1.534 53.452 52.037 -0.197 0.000 0.656 288 A CB -0.705 18.134 19.000 -0.267 0.000 0.800 288 A HN 0.619 nan 8.150 nan 0.000 0.453 289 H N -1.359 117.716 119.070 0.009 0.000 2.551 289 H HA 0.370 4.926 4.556 -0.000 0.000 0.271 289 H C -0.075 175.258 175.328 0.008 0.000 0.984 289 H CA -0.744 55.307 56.048 0.005 0.000 1.164 289 H CB 0.084 29.851 29.762 0.007 0.000 1.437 289 H HN 0.311 nan 8.280 nan 0.000 0.550 290 L N 0.587 121.867 121.223 0.096 0.000 2.483 290 L HA -0.059 4.281 4.340 -0.000 0.000 0.276 290 L C 1.307 178.207 176.870 0.050 0.000 1.213 290 L CA -0.109 54.776 54.840 0.074 0.000 0.843 290 L CB 0.942 43.046 42.059 0.075 0.000 1.107 290 L HN 0.238 nan 8.230 nan 0.000 0.487 291 S N 0.547 116.268 115.700 0.036 0.000 2.338 291 S HA -0.145 4.325 4.470 -0.000 0.000 0.218 291 S C 0.959 175.565 174.600 0.010 0.000 1.032 291 S CA 0.869 59.081 58.200 0.019 0.000 0.999 291 S CB -0.085 63.120 63.200 0.009 0.000 0.905 291 S HN 0.742 nan 8.310 nan 0.000 0.439 292 S N 2.767 118.476 115.700 0.014 0.000 2.629 292 S HA 0.039 4.509 4.470 -0.000 0.000 0.302 292 S C -1.718 172.878 174.600 -0.006 0.000 1.244 292 S CA -1.255 56.952 58.200 0.012 0.000 1.098 292 S CB 0.562 63.795 63.200 0.055 0.000 0.858 292 S HN 0.027 nan 8.310 nan 0.000 0.502 293 P HA -0.113 nan 4.420 nan 0.000 0.216 293 P C 1.605 178.849 177.300 -0.094 0.000 1.150 293 P CA 0.410 63.475 63.100 -0.059 0.000 0.837 293 P CB 0.020 31.680 31.700 -0.068 0.000 0.786 294 L N 0.305 121.451 121.223 -0.128 0.000 1.970 294 L HA -0.161 4.178 4.340 -0.000 0.000 0.212 294 L C 2.314 179.131 176.870 -0.088 0.000 1.071 294 L CA 2.392 57.098 54.840 -0.223 0.000 0.751 294 L CB -1.762 40.037 42.059 -0.434 0.000 0.889 294 L HN -0.074 nan 8.230 nan 0.000 0.432 295 A N -1.401 121.494 122.820 0.125 0.000 1.917 295 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 295 A C 2.563 180.019 177.584 -0.214 0.000 1.182 295 A CA 2.523 54.592 52.037 0.054 0.000 0.633 295 A CB -1.297 17.771 19.000 0.113 0.000 0.819 295 A HN 0.640 nan 8.150 nan 0.000 0.448 296 S N -0.445 115.188 115.700 -0.111 0.000 2.355 296 S HA -0.097 4.373 4.470 -0.000 0.000 0.222 296 S C 1.951 176.463 174.600 -0.147 0.000 1.031 296 S CA 1.359 59.489 58.200 -0.116 0.000 0.993 296 S CB -0.537 62.633 63.200 -0.050 0.000 0.859 296 S HN 0.474 nan 8.310 nan 0.000 0.453 297 I N 1.885 122.376 120.570 -0.131 0.000 2.226 297 I HA -0.122 4.048 4.170 -0.000 0.000 0.245 297 I C 2.929 178.943 176.117 -0.171 0.000 1.100 297 I CA 1.034 62.258 61.300 -0.127 0.000 1.374 297 I CB -0.618 37.317 38.000 -0.108 0.000 1.057 297 I HN 0.426 nan 8.210 nan 0.000 0.413 298 A N 0.901 123.586 122.820 -0.225 0.000 1.883 298 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 298 A C 2.549 179.931 177.584 -0.338 0.000 1.186 298 A CA 2.076 53.951 52.037 -0.270 0.000 0.624 298 A CB -0.863 17.990 19.000 -0.246 0.000 0.822 298 A HN 0.435 nan 8.150 nan 0.000 0.444 299 A N -1.334 121.190 122.820 -0.493 0.000 1.898 299 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 299 A C 2.314 179.811 177.584 -0.145 0.000 1.181 299 A CA 2.209 54.035 52.037 -0.352 0.000 0.620 299 A CB -1.185 17.627 19.000 -0.314 0.000 0.819 299 A HN 0.428 nan 8.150 nan 0.000 0.442 300 T N 0.814 115.283 114.554 -0.141 0.000 2.737 300 T HA -0.089 4.261 4.350 -0.000 0.000 0.265 300 T C 1.436 176.088 174.700 -0.079 0.000 1.038 300 T CA 1.420 63.464 62.100 -0.095 0.000 1.144 300 T CB -0.319 68.496 68.868 -0.088 0.000 0.866 300 T HN 0.512 nan 8.240 nan 0.000 0.434 301 N N 1.119 119.764 118.700 -0.091 0.000 2.322 301 N HA 0.075 4.815 4.740 -0.000 0.000 0.194 301 N C -0.379 175.088 175.510 -0.072 0.000 1.126 301 N CA 0.123 53.125 53.050 -0.079 0.000 0.845 301 N CB 0.178 38.613 38.487 -0.087 0.000 0.976 301 N HN 0.458 nan 8.380 nan 0.000 0.475 302 K N 0.757 121.118 120.400 -0.065 0.000 3.451 302 K HA -0.156 4.164 4.320 -0.000 0.000 0.273 302 K C 0.473 177.045 176.600 -0.047 0.000 0.944 302 K CA 0.148 56.414 56.287 -0.035 0.000 0.734 302 K CB -1.609 30.879 32.500 -0.019 0.000 1.437 302 K HN 0.284 nan 8.250 nan 0.000 0.454 303 L N -0.878 120.299 121.223 -0.076 0.000 2.592 303 L HA 0.109 4.449 4.340 -0.000 0.000 0.227 303 L C 1.072 177.891 176.870 -0.084 0.000 1.127 303 L CA 0.164 54.943 54.840 -0.103 0.000 0.884 303 L CB 0.014 41.977 42.059 -0.159 0.000 1.065 303 L HN 0.729 nan 8.230 nan 0.000 0.457 304 C N -4.517 114.778 119.300 -0.008 0.000 3.216 304 C HA 0.328 4.788 4.460 -0.000 0.000 0.346 304 C C 0.612 175.667 174.990 0.108 0.000 1.384 304 C CA -0.679 58.368 59.018 0.049 0.000 1.208 304 C CB 1.925 29.701 27.740 0.059 0.000 1.483 304 C HN 0.079 nan 8.230 nan 0.000 0.453 305 Q N 0.967 120.812 119.800 0.076 0.000 2.396 305 Q HA 0.448 4.788 4.340 -0.000 0.000 0.220 305 Q C 0.606 176.572 176.000 -0.057 0.000 0.900 305 Q CA 1.414 57.227 55.803 0.018 0.000 0.925 305 Q CB 0.616 29.352 28.738 -0.004 0.000 1.065 305 Q HN 1.276 nan 8.270 nan 0.000 0.535 306 S N -1.386 114.319 115.700 0.008 0.000 2.597 306 S HA 0.634 5.104 4.470 -0.000 0.000 0.274 306 S C -1.041 173.626 174.600 0.111 0.000 1.132 306 S CA -0.987 57.168 58.200 -0.076 0.000 0.835 306 S CB 0.560 63.691 63.200 -0.116 0.000 1.092 306 S HN 0.315 nan 8.310 nan 0.000 0.457 307 F N -0.601 119.392 119.950 0.072 0.000 2.686 307 F HA 0.872 5.399 4.527 -0.000 0.000 0.311 307 F C -1.831 174.091 175.800 0.202 0.000 1.128 307 F CA -1.043 57.034 58.000 0.128 0.000 0.946 307 F CB 1.424 40.492 39.000 0.113 0.000 1.336 307 F HN 0.853 nan 8.300 nan 0.000 0.457 308 Q N 0.649 120.832 119.800 0.638 0.000 2.352 308 Q HA 0.538 4.878 4.340 -0.000 0.000 0.270 308 Q C -1.375 174.967 176.000 0.570 0.000 1.006 308 Q CA -1.043 55.088 55.803 0.548 0.000 0.880 308 Q CB 2.052 31.048 28.738 0.429 0.000 1.392 308 Q HN 0.847 nan 8.270 nan 0.000 0.401 309 T N -0.502 114.324 114.554 0.453 0.000 2.847 309 T HA 0.828 5.178 4.350 -0.000 0.000 0.279 309 T C -0.193 174.695 174.700 0.312 0.000 0.984 309 T CA -0.413 61.843 62.100 0.259 0.000 0.988 309 T CB 0.435 69.435 68.868 0.220 0.000 1.040 309 T HN 0.680 nan 8.240 nan 0.000 0.528 310 F N -1.781 118.330 119.950 0.268 0.000 2.741 310 F HA 0.747 5.274 4.527 -0.000 0.000 0.311 310 F C -1.478 174.390 175.800 0.113 0.000 1.149 310 F CA -1.499 56.607 58.000 0.177 0.000 0.930 310 F CB 1.380 40.507 39.000 0.212 0.000 1.312 310 F HN 0.657 nan 8.300 nan 0.000 0.450 311 N N 1.429 120.335 118.700 0.343 0.000 2.701 311 N HA 0.434 5.174 4.740 -0.000 0.000 0.258 311 N C -2.104 173.418 175.510 0.020 0.000 1.262 311 N CA -0.239 52.888 53.050 0.128 0.000 0.780 311 N CB 0.817 39.290 38.487 -0.023 0.000 1.380 311 N HN 0.758 nan 8.380 nan 0.000 0.548 312 I N 2.233 122.830 120.570 0.046 0.000 2.352 312 I HA 0.292 4.462 4.170 -0.000 0.000 0.290 312 I C -0.048 175.778 176.117 -0.484 0.000 1.036 312 I CA -0.600 60.568 61.300 -0.220 0.000 1.336 312 I CB 0.703 38.636 38.000 -0.113 0.000 1.407 312 I HN 0.390 nan 8.210 nan 0.000 0.497 313 C N 6.529 125.334 119.300 -0.825 0.000 2.295 313 C HA 0.552 5.012 4.460 -0.000 0.000 0.331 313 C C -0.108 174.051 174.990 -1.386 0.000 1.280 313 C CA -0.531 57.814 59.018 -1.122 0.000 1.746 313 C CB -0.356 26.440 27.740 -1.573 0.000 2.328 313 C HN 0.576 nan 8.230 nan 0.000 0.521 314 Y N 0.483 120.489 120.300 -0.490 0.000 2.633 314 Y HA 0.588 5.138 4.550 -0.000 0.000 0.339 314 Y C 0.552 176.486 175.900 0.056 0.000 1.045 314 Y CA -1.117 56.912 58.100 -0.118 0.000 1.098 314 Y CB 1.004 39.434 38.460 -0.049 0.000 1.296 314 Y HN 0.701 nan 8.280 nan 0.000 0.494 315 A N 1.320 124.446 122.820 0.510 0.000 2.515 315 A HA 0.154 4.474 4.320 -0.000 0.000 0.263 315 A C 0.375 178.097 177.584 0.229 0.000 1.096 315 A CA 0.590 52.870 52.037 0.405 0.000 0.769 315 A CB -0.648 18.519 19.000 0.279 0.000 1.040 315 A HN 0.969 nan 8.150 nan 0.000 0.505 316 D N -0.281 120.252 120.400 0.221 0.000 2.837 316 D HA -0.157 4.483 4.640 -0.000 0.000 0.195 316 D C 0.478 176.876 176.300 0.164 0.000 1.033 316 D CA 2.233 56.337 54.000 0.174 0.000 1.021 316 D CB -1.088 39.793 40.800 0.135 0.000 1.101 316 D HN 0.789 nan 8.370 nan 0.000 0.431 317 T N -1.592 113.065 114.554 0.171 0.000 2.754 317 T HA 0.676 5.026 4.350 -0.000 0.000 0.296 317 T C -0.759 174.075 174.700 0.223 0.000 1.205 317 T CA 0.275 62.500 62.100 0.208 0.000 1.009 317 T CB 2.202 71.244 68.868 0.289 0.000 1.368 317 T HN 0.365 nan 8.240 nan 0.000 0.509 318 G N 0.359 109.338 108.800 0.298 0.000 2.451 318 G HA2 0.520 4.480 3.960 -0.000 0.000 0.292 318 G HA3 0.520 4.480 3.960 -0.000 0.000 0.292 318 G C -2.276 172.772 174.900 0.248 0.000 1.427 318 G CA -0.768 44.472 45.100 0.233 0.000 0.792 318 G HN 0.786 nan 8.290 nan 0.000 0.498 319 L N 0.470 121.816 121.223 0.204 0.000 2.313 319 L HA 0.659 4.998 4.340 -0.000 0.000 0.283 319 L C -0.923 176.071 176.870 0.206 0.000 1.013 319 L CA -0.890 54.089 54.840 0.231 0.000 0.816 319 L CB 1.725 43.960 42.059 0.293 0.000 1.236 319 L HN 0.428 nan 8.230 nan 0.000 0.419 320 L N 3.450 124.681 121.223 0.013 0.000 2.343 320 L HA 0.933 5.273 4.340 -0.000 0.000 0.278 320 L C -0.122 176.621 176.870 -0.211 0.000 0.996 320 L CA 0.361 55.106 54.840 -0.159 0.000 0.831 320 L CB 1.377 43.164 42.059 -0.453 0.000 1.232 320 L HN 0.678 nan 8.230 nan 0.000 0.413 321 G N 2.927 111.457 108.800 -0.449 0.000 2.485 321 G HA2 0.737 4.697 3.960 -0.000 0.000 0.182 321 G HA3 0.737 4.697 3.960 -0.000 0.000 0.182 321 G C -1.864 172.648 174.900 -0.646 0.000 1.172 321 G CA 0.077 45.012 45.100 -0.276 0.000 0.996 321 G HN 1.052 nan 8.290 nan 0.000 0.496 322 A N -1.071 121.581 122.820 -0.281 0.000 2.587 322 A HA 0.822 5.142 4.320 -0.000 0.000 0.293 322 A C -1.346 176.515 177.584 0.463 0.000 1.087 322 A CA -0.010 52.046 52.037 0.033 0.000 0.692 322 A CB 1.695 20.750 19.000 0.091 0.000 1.291 322 A HN 2.015 nan 8.150 nan 0.000 0.407 323 H N -0.260 119.127 119.070 0.528 0.000 2.768 323 H HA 0.828 5.384 4.556 -0.000 0.000 0.371 323 H C -1.205 174.352 175.328 0.381 0.000 1.151 323 H CA -1.034 55.242 56.048 0.380 0.000 1.165 323 H CB 1.356 31.438 29.762 0.534 0.000 1.722 323 H HN 1.174 nan 8.280 nan 0.000 0.543 324 F N 1.363 121.035 119.950 -0.463 0.000 2.686 324 F HA 0.687 5.214 4.527 -0.000 0.000 0.311 324 F C -2.210 173.265 175.800 -0.542 0.000 1.128 324 F CA -1.177 56.572 58.000 -0.418 0.000 0.946 324 F CB 0.696 39.642 39.000 -0.090 0.000 1.336 324 F HN 0.364 nan 8.300 nan 0.000 0.457 325 V N 2.013 121.884 119.914 -0.071 0.000 2.483 325 V HA 0.706 4.826 4.120 -0.000 0.000 0.297 325 V C -0.344 175.786 176.094 0.059 0.000 1.027 325 V CA -0.454 61.726 62.300 -0.200 0.000 0.855 325 V CB 1.110 32.732 31.823 -0.335 0.000 0.995 325 V HN 1.341 nan 8.190 nan 0.000 0.424 326 C N 1.324 120.684 119.300 0.100 0.000 3.320 326 C HA 0.747 5.207 4.460 -0.000 0.000 0.335 326 C C -0.426 174.617 174.990 0.089 0.000 1.430 326 C CA -1.018 58.059 59.018 0.100 0.000 1.271 326 C CB 1.186 28.994 27.740 0.113 0.000 1.609 326 C HN 0.836 nan 8.230 nan 0.000 0.457 327 D N -0.713 119.724 120.400 0.061 0.000 2.368 327 D HA 0.269 4.908 4.640 -0.000 0.000 0.240 327 D C 1.432 177.781 176.300 0.082 0.000 1.169 327 D CA 0.567 54.612 54.000 0.075 0.000 0.906 327 D CB 0.667 41.477 40.800 0.016 0.000 1.187 327 D HN 0.860 nan 8.370 nan 0.000 0.435 328 H N 1.082 120.170 119.070 0.030 0.000 2.422 328 H HA -0.085 4.471 4.556 -0.000 0.000 0.298 328 H C 0.992 176.337 175.328 0.029 0.000 1.098 328 H CA 1.120 57.189 56.048 0.034 0.000 1.315 328 H CB -0.027 29.750 29.762 0.025 0.000 1.382 328 H HN 0.263 nan 8.280 nan 0.000 0.523 329 M N 0.558 119.844 119.600 -0.523 0.000 2.530 329 M HA 0.199 4.679 4.480 -0.000 0.000 0.231 329 M C 0.674 176.872 176.300 -0.169 0.000 1.180 329 M CA 0.257 55.343 55.300 -0.358 0.000 0.985 329 M CB 0.160 32.500 32.600 -0.433 0.000 1.623 329 M HN 0.299 nan 8.290 nan 0.000 0.475 330 S N -0.515 115.126 115.700 -0.099 0.000 2.666 330 S HA 0.321 4.791 4.470 -0.000 0.000 0.239 330 S C 1.648 176.217 174.600 -0.051 0.000 1.031 330 S CA -0.315 57.836 58.200 -0.081 0.000 1.015 330 S CB 0.679 63.831 63.200 -0.079 0.000 0.981 330 S HN 0.369 nan 8.310 nan 0.000 0.547 331 I N 1.466 122.052 120.570 0.027 0.000 2.179 331 I HA -0.187 3.983 4.170 -0.000 0.000 0.242 331 I C 2.281 178.436 176.117 0.065 0.000 1.088 331 I CA 1.498 62.873 61.300 0.126 0.000 1.357 331 I CB -0.545 37.569 38.000 0.189 0.000 1.051 331 I HN 0.246 nan 8.210 nan 0.000 0.409 332 D N 1.515 121.931 120.400 0.026 0.000 2.108 332 D HA -0.246 4.394 4.640 -0.000 0.000 0.190 332 D C 1.824 178.113 176.300 -0.019 0.000 0.995 332 D CA 1.820 55.827 54.000 0.011 0.000 0.834 332 D CB 0.036 40.827 40.800 -0.015 0.000 0.967 332 D HN 0.178 nan 8.370 nan 0.000 0.446 333 D N -0.575 119.782 120.400 -0.072 0.000 2.133 333 D HA -0.188 4.452 4.640 -0.000 0.000 0.195 333 D C 1.967 178.204 176.300 -0.106 0.000 0.997 333 D CA 0.841 54.788 54.000 -0.088 0.000 0.840 333 D CB -0.357 40.367 40.800 -0.127 0.000 0.947 333 D HN 0.252 nan 8.370 nan 0.000 0.452 334 M N -0.065 119.387 119.600 -0.248 0.000 2.086 334 M HA -0.144 4.336 4.480 -0.000 0.000 0.261 334 M C 2.017 178.026 176.300 -0.485 0.000 1.067 334 M CA 1.169 56.158 55.300 -0.517 0.000 1.116 334 M CB -0.313 31.706 32.600 -0.968 0.000 1.348 334 M HN -0.036 nan 8.290 nan 0.000 0.407 335 M N -0.656 118.793 119.600 -0.251 0.000 2.080 335 M HA -0.174 4.306 4.480 -0.000 0.000 0.260 335 M C 1.931 178.156 176.300 -0.124 0.000 1.068 335 M CA 1.844 57.089 55.300 -0.092 0.000 1.109 335 M CB -0.886 31.750 32.600 0.060 0.000 1.342 335 M HN 0.407 nan 8.290 nan 0.000 0.405 336 F N -0.355 119.486 119.950 -0.182 0.000 2.095 336 F HA -0.197 4.330 4.527 -0.000 0.000 0.298 336 F C 1.780 177.461 175.800 -0.199 0.000 1.104 336 F CA 1.984 59.891 58.000 -0.155 0.000 1.232 336 F CB -0.588 38.339 39.000 -0.123 0.000 0.987 336 F HN 0.003 nan 8.300 nan 0.000 0.475 337 V N 0.524 120.330 119.914 -0.180 0.000 2.307 337 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 337 V C 2.337 178.122 176.094 -0.515 0.000 1.045 337 V CA 1.601 63.702 62.300 -0.332 0.000 1.024 337 V CB -0.883 30.823 31.823 -0.195 0.000 0.651 337 V HN 0.479 nan 8.190 nan 0.000 0.449 338 L N 0.337 121.204 121.223 -0.593 0.000 1.990 338 L HA -0.251 4.089 4.340 -0.000 0.000 0.213 338 L C 2.460 178.752 176.870 -0.964 0.000 1.072 338 L CA 2.073 56.421 54.840 -0.820 0.000 0.755 338 L CB -0.871 40.710 42.059 -0.797 0.000 0.889 338 L HN 0.346 nan 8.230 nan 0.000 0.432 339 Q N -0.650 118.717 119.800 -0.721 0.000 2.124 339 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 339 Q C 2.115 177.831 176.000 -0.473 0.000 0.977 339 Q CA 1.307 56.802 55.803 -0.512 0.000 0.850 339 Q CB -0.584 27.976 28.738 -0.297 0.000 0.901 339 Q HN 0.743 nan 8.270 nan 0.000 0.429 340 G N 0.903 109.389 108.800 -0.522 0.000 2.469 340 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.219 340 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.219 340 G C 1.408 176.132 174.900 -0.293 0.000 1.150 340 G CA 0.618 45.508 45.100 -0.351 0.000 0.763 340 G HN 0.200 nan 8.290 nan 0.000 0.561 341 Q N -0.406 119.162 119.800 -0.387 0.000 2.079 341 Q HA -0.072 4.267 4.340 -0.000 0.000 0.200 341 Q C 2.450 178.277 176.000 -0.288 0.000 0.974 341 Q CA 0.887 56.495 55.803 -0.325 0.000 0.840 341 Q CB -0.405 28.097 28.738 -0.394 0.000 0.898 341 Q HN 0.674 nan 8.270 nan 0.000 0.430 342 W N 0.611 121.615 121.300 -0.493 0.000 2.335 342 W HA -0.118 4.542 4.660 -0.000 0.000 0.311 342 W C 2.100 178.292 176.519 -0.545 0.000 1.213 342 W CA 0.762 57.713 57.345 -0.657 0.000 1.274 342 W CB -0.784 28.163 29.460 -0.854 0.000 1.148 342 W HN 0.192 nan 8.180 nan 0.000 0.498 343 M N -0.288 119.073 119.600 -0.399 0.000 2.080 343 M HA -0.192 4.288 4.480 -0.000 0.000 0.260 343 M C 2.108 178.090 176.300 -0.531 0.000 1.068 343 M CA 1.562 56.407 55.300 -0.758 0.000 1.109 343 M CB -1.764 29.704 32.600 -1.886 0.000 1.342 343 M HN 0.063 nan 8.290 nan 0.000 0.405 344 R N 0.360 120.684 120.500 -0.294 0.000 2.083 344 R HA -0.127 4.213 4.340 -0.000 0.000 0.237 344 R C 2.228 178.489 176.300 -0.064 0.000 1.137 344 R CA 1.329 57.431 56.100 0.004 0.000 0.951 344 R CB -0.232 30.101 30.300 0.054 0.000 0.851 344 R HN 0.341 nan 8.270 nan 0.000 0.434 345 L N -0.243 120.916 121.223 -0.107 0.000 2.093 345 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 345 L C 2.691 179.501 176.870 -0.100 0.000 1.085 345 L CA 0.966 55.757 54.840 -0.081 0.000 0.755 345 L CB -0.350 41.668 42.059 -0.067 0.000 0.904 345 L HN 0.419 nan 8.230 nan 0.000 0.435 346 C N -0.346 118.866 119.300 -0.147 0.000 2.413 346 C HA -0.172 4.288 4.460 -0.000 0.000 0.276 346 C C 2.978 177.778 174.990 -0.317 0.000 1.236 346 C CA 1.751 60.663 59.018 -0.177 0.000 1.735 346 C CB -0.895 26.757 27.740 -0.148 0.000 2.031 346 C HN 0.678 nan 8.230 nan 0.000 0.474 347 T N -2.379 111.952 114.554 -0.371 0.000 3.040 347 T HA 0.045 4.395 4.350 -0.000 0.000 0.252 347 T C 0.982 175.584 174.700 -0.164 0.000 1.064 347 T CA 1.185 63.001 62.100 -0.473 0.000 1.110 347 T CB -0.123 68.465 68.868 -0.468 0.000 0.921 347 T HN 0.498 nan 8.240 nan 0.000 0.480 348 S N 0.468 116.128 115.700 -0.066 0.000 3.041 348 S HA 0.674 5.144 4.470 -0.000 0.000 0.250 348 S C 0.384 174.983 174.600 -0.001 0.000 0.898 348 S CA -0.479 57.720 58.200 -0.003 0.000 1.100 348 S CB -0.088 63.140 63.200 0.047 0.000 1.149 348 S HN 0.710 nan 8.310 nan 0.000 0.540 349 A N 2.764 125.574 122.820 -0.018 0.000 2.580 349 A HA 0.435 4.755 4.320 -0.000 0.000 0.244 349 A C 0.989 178.574 177.584 0.001 0.000 1.045 349 A CA 0.631 52.663 52.037 -0.009 0.000 0.761 349 A CB -0.385 18.609 19.000 -0.010 0.000 0.962 349 A HN 0.756 nan 8.150 nan 0.000 0.512 350 T N 0.110 114.666 114.554 0.004 0.000 2.874 350 T HA 0.366 4.716 4.350 -0.000 0.000 0.281 350 T C 0.825 175.530 174.700 0.007 0.000 0.994 350 T CA 0.198 62.302 62.100 0.007 0.000 1.015 350 T CB 1.079 69.950 68.868 0.006 0.000 1.028 350 T HN 0.584 nan 8.240 nan 0.000 0.523 351 E N 0.409 120.614 120.200 0.008 0.000 2.107 351 E HA -0.019 4.331 4.350 -0.000 0.000 0.191 351 E C 2.317 178.922 176.600 0.008 0.000 0.982 351 E CA 1.193 57.599 56.400 0.010 0.000 0.809 351 E CB -0.484 29.222 29.700 0.010 0.000 0.756 351 E HN 0.690 nan 8.360 nan 0.000 0.459 352 S N 0.329 116.033 115.700 0.005 0.000 2.356 352 S HA -0.225 4.245 4.470 -0.000 0.000 0.223 352 S C 1.789 176.391 174.600 0.002 0.000 1.032 352 S CA 1.641 59.843 58.200 0.003 0.000 1.005 352 S CB -0.387 62.814 63.200 0.001 0.000 0.867 352 S HN 0.504 nan 8.310 nan 0.000 0.449 353 E N 0.216 120.417 120.200 0.002 0.000 2.204 353 E HA -0.079 4.271 4.350 -0.000 0.000 0.195 353 E C 1.864 178.467 176.600 0.005 0.000 0.990 353 E CA 1.314 57.715 56.400 0.001 0.000 0.821 353 E CB -0.398 29.301 29.700 -0.001 0.000 0.750 353 E HN 0.440 nan 8.360 nan 0.000 0.477 354 V N 1.249 121.168 119.914 0.008 0.000 2.667 354 V HA -0.188 3.932 4.120 -0.000 0.000 0.252 354 V C 2.218 178.320 176.094 0.014 0.000 1.065 354 V CA 1.276 63.584 62.300 0.014 0.000 1.083 354 V CB -0.303 31.530 31.823 0.017 0.000 0.692 354 V HN 0.255 nan 8.190 nan 0.000 0.468 355 L N 0.397 121.625 121.223 0.010 0.000 2.156 355 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 355 L C 2.465 179.335 176.870 -0.000 0.000 1.095 355 L CA 1.891 56.735 54.840 0.006 0.000 0.770 355 L CB -0.663 41.398 42.059 0.003 0.000 0.914 355 L HN 0.218 nan 8.230 nan 0.000 0.439 356 R N -0.584 119.916 120.500 -0.001 0.000 2.062 356 R HA -0.097 4.243 4.340 -0.000 0.000 0.231 356 R C 2.233 178.532 176.300 -0.000 0.000 1.136 356 R CA 1.527 57.624 56.100 -0.005 0.000 0.948 356 R CB -0.987 29.310 30.300 -0.004 0.000 0.845 356 R HN 0.460 nan 8.270 nan 0.000 0.430 357 G N 1.018 109.822 108.800 0.007 0.000 2.469 357 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.219 357 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.219 357 G C 1.242 176.152 174.900 0.017 0.000 1.150 357 G CA 0.999 46.108 45.100 0.015 0.000 0.763 357 G HN 0.338 nan 8.290 nan 0.000 0.561 358 K N 0.235 120.645 120.400 0.016 0.000 2.026 358 K HA -0.066 4.254 4.320 -0.000 0.000 0.208 358 K C 2.378 178.982 176.600 0.007 0.000 1.048 358 K CA 1.299 57.599 56.287 0.021 0.000 0.929 358 K CB -0.348 32.169 32.500 0.027 0.000 0.713 358 K HN 0.353 nan 8.250 nan 0.000 0.439 359 N N 0.944 119.637 118.700 -0.012 0.000 2.104 359 N HA -0.157 4.583 4.740 -0.000 0.000 0.190 359 N C 1.919 177.412 175.510 -0.029 0.000 1.024 359 N CA 0.766 53.791 53.050 -0.041 0.000 0.853 359 N CB -0.104 38.354 38.487 -0.049 0.000 1.008 359 N HN 0.060 nan 8.380 nan 0.000 0.424 360 L N 0.321 121.539 121.223 -0.009 0.000 2.042 360 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 360 L C 2.250 179.128 176.870 0.014 0.000 1.076 360 L CA 0.795 55.639 54.840 0.006 0.000 0.749 360 L CB -0.300 41.769 42.059 0.017 0.000 0.893 360 L HN 0.257 nan 8.230 nan 0.000 0.432 361 L N -0.120 121.112 121.223 0.014 0.000 2.027 361 L HA -0.170 4.170 4.340 -0.000 0.000 0.206 361 L C 2.729 179.608 176.870 0.016 0.000 1.074 361 L CA 1.663 56.510 54.840 0.011 0.000 0.745 361 L CB -0.499 41.568 42.059 0.012 0.000 0.898 361 L HN 0.098 nan 8.230 nan 0.000 0.433 362 R N -0.666 119.849 120.500 0.025 0.000 2.083 362 R HA -0.168 4.172 4.340 -0.000 0.000 0.237 362 R C 2.073 178.393 176.300 0.033 0.000 1.137 362 R CA 1.620 57.750 56.100 0.050 0.000 0.951 362 R CB -0.721 29.580 30.300 0.001 0.000 0.851 362 R HN 0.467 nan 8.270 nan 0.000 0.434 363 N N 0.510 119.206 118.700 -0.006 0.000 2.166 363 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 363 N C 1.724 177.252 175.510 0.030 0.000 1.019 363 N CA 1.406 54.458 53.050 0.003 0.000 0.856 363 N CB -0.084 38.395 38.487 -0.013 0.000 0.993 363 N HN 0.265 nan 8.380 nan 0.000 0.426 364 A N 1.247 124.086 122.820 0.031 0.000 1.898 364 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 364 A C 2.228 179.846 177.584 0.056 0.000 1.181 364 A CA 0.779 52.840 52.037 0.040 0.000 0.620 364 A CB -0.646 18.369 19.000 0.025 0.000 0.819 364 A HN 0.214 nan 8.150 nan 0.000 0.442 365 L N -0.110 121.134 121.223 0.035 0.000 1.994 365 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 365 L C 2.351 179.277 176.870 0.094 0.000 1.071 365 L CA 2.063 56.926 54.840 0.038 0.000 0.745 365 L CB -0.678 41.381 42.059 -0.000 0.000 0.892 365 L HN 0.129 nan 8.230 nan 0.000 0.431 366 V N -1.134 118.838 119.914 0.096 0.000 2.515 366 V HA -0.212 3.908 4.120 -0.000 0.000 0.250 366 V C 2.743 178.880 176.094 0.071 0.000 1.058 366 V CA 1.701 64.061 62.300 0.100 0.000 1.064 366 V CB -0.183 31.723 31.823 0.138 0.000 0.675 366 V HN 0.632 nan 8.190 nan 0.000 0.461 367 S N -1.468 114.274 115.700 0.069 0.000 2.406 367 S HA -0.209 4.260 4.470 -0.000 0.000 0.228 367 S C 2.068 176.698 174.600 0.051 0.000 1.020 367 S CA 1.258 59.488 58.200 0.050 0.000 0.965 367 S CB -0.420 62.807 63.200 0.045 0.000 0.798 367 S HN 0.787 nan 8.310 nan 0.000 0.488 368 H N 0.533 119.602 119.070 -0.002 0.000 2.403 368 H HA 0.159 4.715 4.556 -0.000 0.000 0.298 368 H C 0.663 175.987 175.328 -0.008 0.000 1.059 368 H CA 0.822 56.864 56.048 -0.010 0.000 1.363 368 H CB -0.127 29.623 29.762 -0.019 0.000 1.410 368 H HN 0.318 nan 8.280 nan 0.000 0.528 369 L N 2.664 123.854 121.223 -0.054 0.000 2.672 369 L HA 0.060 4.400 4.340 -0.000 0.000 0.238 369 L C -0.558 176.258 176.870 -0.090 0.000 1.392 369 L CA -0.020 54.763 54.840 -0.095 0.000 1.238 369 L CB -0.229 41.840 42.059 0.018 0.000 1.548 369 L HN 0.116 nan 8.230 nan 0.000 0.423 370 D N 1.360 121.678 120.400 -0.138 0.000 2.469 370 D HA 0.573 5.213 4.640 -0.000 0.000 0.251 370 D C 0.010 176.255 176.300 -0.092 0.000 1.173 370 D CA 0.120 54.070 54.000 -0.083 0.000 0.882 370 D CB 1.552 42.319 40.800 -0.055 0.000 1.129 370 D HN 0.366 nan 8.370 nan 0.000 0.549 371 G N 1.930 110.689 108.800 -0.069 0.000 2.576 371 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.686 371 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.686 371 G C 0.982 175.843 174.900 -0.065 0.000 1.242 371 G CA -0.005 45.059 45.100 -0.059 0.000 0.819 371 G HN 0.479 nan 8.290 nan 0.000 0.655 372 T N -1.477 113.052 114.554 -0.042 0.000 2.684 372 T HA -0.182 4.167 4.350 -0.000 0.000 0.267 372 T C 2.382 177.047 174.700 -0.058 0.000 1.036 372 T CA 2.993 65.071 62.100 -0.036 0.000 1.148 372 T CB -0.832 68.032 68.868 -0.006 0.000 0.863 372 T HN 0.996 nan 8.240 nan 0.000 0.436 373 T N 3.254 117.770 114.554 -0.062 0.000 2.607 373 T HA -0.061 4.288 4.350 -0.000 0.000 0.267 373 T C -0.303 174.317 174.700 -0.133 0.000 1.049 373 T CA 1.925 63.964 62.100 -0.102 0.000 1.162 373 T CB -1.506 67.305 68.868 -0.096 0.000 0.863 373 T HN 0.403 nan 8.240 nan 0.000 0.424 374 P HA -0.018 nan 4.420 nan 0.000 0.218 374 P C 1.540 178.749 177.300 -0.152 0.000 1.148 374 P CA 0.610 63.588 63.100 -0.203 0.000 0.822 374 P CB -0.190 31.259 31.700 -0.419 0.000 0.784 375 V N -0.977 118.856 119.914 -0.135 0.000 2.407 375 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 375 V C 2.601 178.603 176.094 -0.153 0.000 1.041 375 V CA 1.758 63.993 62.300 -0.108 0.000 1.040 375 V CB -1.365 30.412 31.823 -0.077 0.000 0.671 375 V HN 0.250 nan 8.190 nan 0.000 0.455 376 C N 0.075 119.272 119.300 -0.171 0.000 2.440 376 C HA -0.139 4.321 4.460 -0.000 0.000 0.278 376 C C 2.744 177.383 174.990 -0.585 0.000 1.295 376 C CA 1.479 60.341 59.018 -0.260 0.000 1.738 376 C CB -0.802 26.871 27.740 -0.110 0.000 1.987 376 C HN 0.672 nan 8.230 nan 0.000 0.492 377 E N -0.160 119.792 120.200 -0.413 0.000 2.208 377 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 377 E C 1.474 177.811 176.600 -0.439 0.000 0.988 377 E CA 1.344 57.479 56.400 -0.442 0.000 0.828 377 E CB -0.228 29.519 29.700 0.078 0.000 0.763 377 E HN 0.686 nan 8.360 nan 0.000 0.478 378 D N -0.096 120.151 120.400 -0.254 0.000 2.194 378 D HA -0.033 4.607 4.640 -0.000 0.000 0.204 378 D C 1.900 178.069 176.300 -0.218 0.000 0.964 378 D CA 0.538 54.450 54.000 -0.146 0.000 0.846 378 D CB 0.093 40.892 40.800 -0.002 0.000 0.962 378 D HN 0.188 nan 8.370 nan 0.000 0.490 379 I N -0.086 120.302 120.570 -0.305 0.000 2.163 379 I HA -0.059 4.111 4.170 -0.000 0.000 0.240 379 I C 2.466 178.346 176.117 -0.394 0.000 1.081 379 I CA 1.203 62.341 61.300 -0.270 0.000 1.353 379 I CB -0.433 37.423 38.000 -0.239 0.000 1.054 379 I HN 0.091 nan 8.210 nan 0.000 0.407 380 G N 0.264 108.617 108.800 -0.746 0.000 2.421 380 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 380 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 380 G C 1.840 176.353 174.900 -0.645 0.000 1.171 380 G CA 0.453 45.039 45.100 -0.857 0.000 0.775 380 G HN 0.207 nan 8.290 nan 0.000 0.543 381 R N 0.140 120.211 120.500 -0.715 0.000 2.066 381 R HA -0.018 4.322 4.340 -0.000 0.000 0.232 381 R C 2.896 178.901 176.300 -0.492 0.000 1.131 381 R CA 1.388 57.178 56.100 -0.515 0.000 0.955 381 R CB -0.338 29.744 30.300 -0.363 0.000 0.851 381 R HN 0.342 nan 8.270 nan 0.000 0.432 382 S N 1.094 116.595 115.700 -0.332 0.000 2.383 382 S HA -0.136 4.334 4.470 -0.000 0.000 0.229 382 S C 1.838 176.331 174.600 -0.178 0.000 1.030 382 S CA 1.027 59.108 58.200 -0.198 0.000 1.002 382 S CB -0.133 63.141 63.200 0.123 0.000 0.829 382 S HN 0.199 nan 8.310 nan 0.000 0.467 383 L N 0.928 122.049 121.223 -0.171 0.000 2.141 383 L HA 0.036 4.376 4.340 -0.000 0.000 0.209 383 L C 2.048 178.835 176.870 -0.138 0.000 1.094 383 L CA 0.950 55.722 54.840 -0.114 0.000 0.763 383 L CB -0.283 41.717 42.059 -0.098 0.000 0.908 383 L HN 0.295 nan 8.230 nan 0.000 0.437 384 L N -1.143 119.951 121.223 -0.216 0.000 2.217 384 L HA -0.111 4.229 4.340 -0.000 0.000 0.211 384 L C 2.235 178.951 176.870 -0.257 0.000 1.107 384 L CA 1.705 56.434 54.840 -0.186 0.000 0.783 384 L CB -0.582 41.357 42.059 -0.200 0.000 0.919 384 L HN 0.477 nan 8.230 nan 0.000 0.442 385 T N -5.992 108.270 114.554 -0.488 0.000 2.971 385 T HA 0.032 4.382 4.350 -0.000 0.000 0.252 385 T C 1.271 175.710 174.700 -0.434 0.000 1.022 385 T CA 0.028 61.731 62.100 -0.663 0.000 0.980 385 T CB -0.010 68.018 68.868 -1.400 0.000 1.044 385 T HN 0.254 nan 8.240 nan 0.000 0.501 386 Y N 0.693 120.947 120.300 -0.076 0.000 2.430 386 Y HA 0.471 5.021 4.550 -0.000 0.000 0.254 386 Y C 2.269 178.155 175.900 -0.023 0.000 1.088 386 Y CA -0.362 57.734 58.100 -0.007 0.000 1.267 386 Y CB 0.748 39.219 38.460 0.019 0.000 1.204 386 Y HN 0.327 nan 8.280 nan 0.000 0.515 387 G N 1.350 110.192 108.800 0.070 0.000 2.284 387 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.261 387 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.261 387 G C 0.403 175.324 174.900 0.035 0.000 0.997 387 G CA 0.761 45.881 45.100 0.033 0.000 0.621 387 G HN 0.382 nan 8.290 nan 0.000 0.534 388 R N -1.159 119.388 120.500 0.079 0.000 3.006 388 R HA 0.861 5.201 4.340 -0.000 0.000 0.235 388 R C -0.113 176.225 176.300 0.062 0.000 1.362 388 R CA -1.019 55.100 56.100 0.032 0.000 1.067 388 R CB 0.681 30.973 30.300 -0.014 0.000 1.396 388 R HN 0.189 nan 8.270 nan 0.000 0.504 389 R N 0.930 121.434 120.500 0.006 0.000 2.388 389 R HA 0.363 4.703 4.340 -0.000 0.000 0.314 389 R C -1.140 175.131 176.300 -0.048 0.000 0.959 389 R CA -0.251 55.864 56.100 0.025 0.000 0.851 389 R CB 0.671 30.964 30.300 -0.012 0.000 1.168 389 R HN 0.625 nan 8.270 nan 0.000 0.472 390 I N 7.314 127.839 120.570 -0.074 0.000 2.406 390 I HA 0.213 4.383 4.170 -0.000 0.000 0.293 390 I C -1.773 174.177 176.117 -0.277 0.000 1.101 390 I CA -1.932 59.143 61.300 -0.375 0.000 1.334 390 I CB 0.888 38.308 38.000 -0.966 0.000 1.421 390 I HN 0.438 nan 8.210 nan 0.000 0.513 391 P HA 0.078 nan 4.420 nan 0.000 0.268 391 P C 0.906 178.155 177.300 -0.085 0.000 1.204 391 P CA -0.214 62.818 63.100 -0.113 0.000 0.768 391 P CB 0.714 32.341 31.700 -0.122 0.000 0.842 392 L N 2.628 123.897 121.223 0.077 0.000 2.034 392 L HA -0.348 3.992 4.340 -0.000 0.000 0.217 392 L C 2.442 179.358 176.870 0.077 0.000 1.077 392 L CA 2.329 57.277 54.840 0.180 0.000 0.769 392 L CB -1.264 40.867 42.059 0.120 0.000 0.890 392 L HN 0.441 nan 8.230 nan 0.000 0.435 393 A N -0.472 122.333 122.820 -0.023 0.000 1.958 393 A HA -0.320 4.000 4.320 -0.000 0.000 0.221 393 A C 2.331 179.880 177.584 -0.057 0.000 1.178 393 A CA 2.300 54.303 52.037 -0.057 0.000 0.642 393 A CB -0.612 18.341 19.000 -0.079 0.000 0.816 393 A HN 0.582 nan 8.150 nan 0.000 0.453 394 E N -1.473 118.647 120.200 -0.132 0.000 2.072 394 E HA -0.189 4.161 4.350 -0.000 0.000 0.190 394 E C 1.852 178.372 176.600 -0.133 0.000 0.982 394 E CA 0.883 57.161 56.400 -0.203 0.000 0.803 394 E CB -0.243 29.231 29.700 -0.376 0.000 0.755 394 E HN 0.819 nan 8.360 nan 0.000 0.453 395 W N 1.135 122.423 121.300 -0.019 0.000 2.342 395 W HA -0.177 4.483 4.660 -0.000 0.000 0.297 395 W C 2.387 178.924 176.519 0.029 0.000 1.213 395 W CA 0.776 58.122 57.345 0.002 0.000 1.251 395 W CB -0.054 29.416 29.460 0.018 0.000 1.136 395 W HN 0.242 nan 8.180 nan 0.000 0.526 396 E N 0.699 121.052 120.200 0.255 0.000 2.051 396 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 396 E C 2.221 178.906 176.600 0.142 0.000 0.991 396 E CA 2.143 58.664 56.400 0.201 0.000 0.799 396 E CB -0.831 28.958 29.700 0.149 0.000 0.748 396 E HN 0.003 nan 8.360 nan 0.000 0.449 397 S N -0.366 115.383 115.700 0.082 0.000 2.365 397 S HA -0.249 4.220 4.470 -0.000 0.000 0.225 397 S C 2.153 176.794 174.600 0.069 0.000 1.039 397 S CA 1.689 59.918 58.200 0.049 0.000 1.033 397 S CB -0.321 62.879 63.200 -0.002 0.000 0.887 397 S HN 0.313 nan 8.310 nan 0.000 0.447 398 R N 0.119 120.673 120.500 0.091 0.000 2.073 398 R HA 0.077 4.417 4.340 -0.000 0.000 0.234 398 R C 2.376 178.757 176.300 0.135 0.000 1.134 398 R CA 1.863 58.035 56.100 0.121 0.000 0.952 398 R CB -0.499 29.913 30.300 0.186 0.000 0.850 398 R HN 0.501 nan 8.270 nan 0.000 0.433 399 I N 0.210 120.877 120.570 0.161 0.000 2.127 399 I HA -0.320 3.850 4.170 -0.000 0.000 0.241 399 I C 2.509 178.684 176.117 0.098 0.000 1.075 399 I CA 1.407 62.783 61.300 0.128 0.000 1.334 399 I CB -0.444 37.638 38.000 0.136 0.000 1.040 399 I HN 0.247 nan 8.210 nan 0.000 0.405 400 A N 0.298 123.178 122.820 0.100 0.000 1.915 400 A HA -0.327 3.992 4.320 -0.000 0.000 0.220 400 A C 2.190 179.811 177.584 0.063 0.000 1.198 400 A CA 2.287 54.372 52.037 0.080 0.000 0.647 400 A CB -0.877 18.172 19.000 0.080 0.000 0.825 400 A HN 0.507 nan 8.150 nan 0.000 0.456 401 E N -0.528 119.709 120.200 0.061 0.000 2.267 401 E HA -0.055 4.295 4.350 -0.000 0.000 0.197 401 E C -0.033 176.598 176.600 0.051 0.000 0.998 401 E CA 0.463 56.894 56.400 0.052 0.000 0.830 401 E CB -0.232 29.499 29.700 0.051 0.000 0.751 401 E HN 0.424 nan 8.360 nan 0.000 0.491 402 V N 2.980 122.928 119.914 0.057 0.000 2.572 402 V HA 0.013 4.133 4.120 -0.000 0.000 0.291 402 V C 0.326 176.445 176.094 0.042 0.000 1.039 402 V CA 0.225 62.556 62.300 0.052 0.000 1.055 402 V CB 0.754 32.611 31.823 0.056 0.000 0.969 402 V HN 0.207 nan 8.190 nan 0.000 0.482 403 D N 4.056 124.477 120.400 0.036 0.000 2.714 403 D HA 0.491 5.131 4.640 -0.000 0.000 0.278 403 D C 0.871 177.187 176.300 0.026 0.000 1.102 403 D CA -0.025 53.992 54.000 0.029 0.000 1.108 403 D CB 2.278 43.093 40.800 0.026 0.000 1.444 403 D HN 0.391 nan 8.370 nan 0.000 0.568 404 A N 0.570 123.402 122.820 0.020 0.000 1.873 404 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 404 A C 2.323 179.916 177.584 0.015 0.000 1.193 404 A CA 2.291 54.337 52.037 0.016 0.000 0.629 404 A CB -0.901 18.106 19.000 0.013 0.000 0.826 404 A HN 0.692 nan 8.150 nan 0.000 0.447 405 R N -0.508 120.002 120.500 0.018 0.000 2.113 405 R HA -0.163 4.177 4.340 -0.000 0.000 0.244 405 R C 1.970 178.282 176.300 0.020 0.000 1.142 405 R CA 2.114 58.225 56.100 0.017 0.000 0.953 405 R CB -0.548 29.764 30.300 0.020 0.000 0.860 405 R HN 0.333 nan 8.270 nan 0.000 0.438 406 V N 0.009 119.939 119.914 0.027 0.000 2.343 406 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 406 V C 2.367 178.483 176.094 0.037 0.000 1.051 406 V CA 1.701 64.022 62.300 0.035 0.000 1.036 406 V CB -0.298 31.550 31.823 0.043 0.000 0.654 406 V HN 0.217 nan 8.190 nan 0.000 0.451 407 V N 1.307 121.240 119.914 0.032 0.000 2.295 407 V HA -0.259 3.860 4.120 -0.000 0.000 0.246 407 V C 2.642 178.751 176.094 0.025 0.000 1.049 407 V CA 2.560 64.880 62.300 0.033 0.000 1.024 407 V CB -0.799 31.041 31.823 0.027 0.000 0.648 407 V HN 0.692 nan 8.190 nan 0.000 0.447 408 R N 0.016 120.517 120.500 0.002 0.000 2.235 408 R HA -0.085 4.255 4.340 -0.000 0.000 0.213 408 R C 1.915 178.198 176.300 -0.029 0.000 1.059 408 R CA 1.467 57.549 56.100 -0.030 0.000 0.997 408 R CB -0.269 29.997 30.300 -0.057 0.000 0.884 408 R HN 0.533 nan 8.270 nan 0.000 0.462 409 E N 1.094 121.294 120.200 -0.001 0.000 2.014 409 E HA -0.064 4.286 4.350 -0.000 0.000 0.190 409 E C 1.972 178.581 176.600 0.015 0.000 0.980 409 E CA 0.994 57.395 56.400 0.002 0.000 0.807 409 E CB 0.188 29.897 29.700 0.014 0.000 0.770 409 E HN 0.080 nan 8.360 nan 0.000 0.451 410 V N 0.495 120.438 119.914 0.048 0.000 2.392 410 V HA -0.322 3.798 4.120 -0.000 0.000 0.249 410 V C 2.333 178.524 176.094 0.162 0.000 1.059 410 V CA 1.455 63.814 62.300 0.100 0.000 1.051 410 V CB -0.352 31.541 31.823 0.117 0.000 0.658 410 V HN 0.545 nan 8.190 nan 0.000 0.455 411 C N -0.632 118.751 119.300 0.139 0.000 2.440 411 C HA -0.104 4.355 4.460 -0.000 0.000 0.278 411 C C 3.125 178.233 174.990 0.197 0.000 1.295 411 C CA 1.319 60.476 59.018 0.232 0.000 1.738 411 C CB -0.954 26.884 27.740 0.164 0.000 1.987 411 C HN 0.602 nan 8.230 nan 0.000 0.492 412 S N 0.273 116.015 115.700 0.071 0.000 2.368 412 S HA -0.201 4.269 4.470 -0.000 0.000 0.225 412 S C 1.931 176.544 174.600 0.021 0.000 1.030 412 S CA 1.320 59.548 58.200 0.048 0.000 0.999 412 S CB -0.321 62.843 63.200 -0.061 0.000 0.844 412 S HN 0.668 nan 8.310 nan 0.000 0.459 413 K N -0.079 120.269 120.400 -0.085 0.000 2.044 413 K HA -0.184 4.136 4.320 -0.000 0.000 0.210 413 K C 1.599 177.931 176.600 -0.448 0.000 1.049 413 K CA 1.731 57.844 56.287 -0.290 0.000 0.927 413 K CB -0.192 32.042 32.500 -0.444 0.000 0.713 413 K HN 0.461 nan 8.250 nan 0.000 0.443 414 Y N -1.816 118.363 120.300 -0.201 0.000 2.436 414 Y HA 0.069 4.618 4.550 -0.000 0.000 0.288 414 Y C 1.672 177.253 175.900 -0.531 0.000 1.112 414 Y CA 0.354 58.207 58.100 -0.412 0.000 1.220 414 Y CB 0.169 38.271 38.460 -0.596 0.000 1.073 414 Y HN -0.017 nan 8.280 nan 0.000 0.552 415 F N -2.562 117.313 119.950 -0.125 0.000 2.315 415 F HA 0.073 4.600 4.527 -0.000 0.000 0.284 415 F C 0.560 176.261 175.800 -0.164 0.000 1.049 415 F CA -0.376 57.464 58.000 -0.267 0.000 1.323 415 F CB -0.464 38.303 39.000 -0.389 0.000 1.113 415 F HN -0.239 nan 8.300 nan 0.000 0.544 416 Y N 3.000 123.316 120.300 0.026 0.000 2.804 416 Y HA -0.055 4.495 4.550 -0.000 0.000 0.338 416 Y C 0.608 176.523 175.900 0.025 0.000 1.252 416 Y CA -0.124 57.974 58.100 -0.003 0.000 1.576 416 Y CB -0.560 37.883 38.460 -0.029 0.000 1.223 416 Y HN 0.189 nan 8.280 nan 0.000 0.536 417 D N 2.954 123.119 120.400 -0.392 0.000 2.697 417 D HA -0.226 4.414 4.640 -0.000 0.000 0.238 417 D C -1.007 175.265 176.300 -0.046 0.000 1.152 417 D CA 0.831 54.731 54.000 -0.167 0.000 0.666 417 D CB -0.465 40.251 40.800 -0.139 0.000 1.037 417 D HN 0.589 nan 8.370 nan 0.000 0.423 418 Q N -0.466 119.305 119.800 -0.048 0.000 2.351 418 Q HA 0.496 4.836 4.340 -0.000 0.000 0.273 418 Q C -0.250 175.760 176.000 0.015 0.000 1.077 418 Q CA -0.607 55.175 55.803 -0.034 0.000 0.843 418 Q CB 1.967 30.643 28.738 -0.103 0.000 1.367 418 Q HN 0.286 nan 8.270 nan 0.000 0.449 419 C N 3.011 122.358 119.300 0.077 0.000 2.415 419 C HA 0.430 4.890 4.460 -0.000 0.000 0.369 419 C C -1.865 173.266 174.990 0.234 0.000 1.279 419 C CA -0.927 58.203 59.018 0.186 0.000 1.886 419 C CB -0.133 27.760 27.740 0.256 0.000 2.468 419 C HN 0.534 nan 8.230 nan 0.000 0.553 420 P HA 0.440 nan 4.420 nan 0.000 0.278 420 P C -1.010 176.501 177.300 0.351 0.000 1.258 420 P CA -0.237 63.008 63.100 0.242 0.000 0.811 420 P CB 0.633 32.413 31.700 0.135 0.000 1.063 421 A N 1.234 124.228 122.820 0.290 0.000 2.258 421 A HA 0.556 4.876 4.320 -0.000 0.000 0.316 421 A C -0.730 176.927 177.584 0.123 0.000 1.279 421 A CA -0.534 51.548 52.037 0.076 0.000 0.876 421 A CB 0.210 19.118 19.000 -0.154 0.000 1.170 421 A HN 0.315 nan 8.150 nan 0.000 0.520 422 V N 1.874 121.873 119.914 0.141 0.000 2.459 422 V HA 0.731 4.851 4.120 -0.000 0.000 0.295 422 V C 0.311 176.448 176.094 0.071 0.000 1.029 422 V CA -0.223 62.156 62.300 0.131 0.000 0.874 422 V CB 1.558 33.496 31.823 0.192 0.000 0.985 422 V HN 1.156 nan 8.190 nan 0.000 0.438 423 A N 3.475 126.327 122.820 0.054 0.000 2.335 423 A HA 0.872 5.192 4.320 -0.000 0.000 0.304 423 A C 0.035 177.686 177.584 0.111 0.000 1.118 423 A CA -0.195 51.885 52.037 0.072 0.000 0.757 423 A CB 1.387 20.429 19.000 0.071 0.000 1.188 423 A HN 1.068 nan 8.150 nan 0.000 0.460 424 G N 0.766 109.662 108.800 0.159 0.000 2.513 424 G HA2 0.640 4.600 3.960 -0.000 0.000 0.317 424 G HA3 0.640 4.600 3.960 -0.000 0.000 0.317 424 G C -1.236 173.885 174.900 0.367 0.000 1.277 424 G CA -0.504 44.717 45.100 0.203 0.000 0.955 424 G HN 0.752 nan 8.290 nan 0.000 0.484 425 F N 1.806 121.850 119.950 0.156 0.000 2.591 425 F HA 0.638 5.165 4.527 -0.000 0.000 0.309 425 F C 0.550 176.408 175.800 0.096 0.000 1.098 425 F CA 0.431 58.514 58.000 0.137 0.000 0.937 425 F CB 2.099 41.157 39.000 0.097 0.000 1.250 425 F HN 1.209 nan 8.300 nan 0.000 0.447 426 G N 4.344 113.038 108.800 -0.178 0.000 2.378 426 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.198 426 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.198 426 G C -3.228 171.649 174.900 -0.038 0.000 1.223 426 G CA -0.918 44.032 45.100 -0.249 0.000 1.088 426 G HN 0.420 nan 8.290 nan 0.000 0.530 427 P HA 0.394 nan 4.420 nan 0.000 0.241 427 P C 0.739 178.097 177.300 0.097 0.000 1.780 427 P CA -0.260 62.862 63.100 0.038 0.000 1.111 427 P CB -0.692 31.019 31.700 0.019 0.000 1.852 428 I N -1.657 118.977 120.570 0.105 0.000 3.858 428 I HA 0.257 4.427 4.170 -0.000 0.000 0.325 428 I C 1.433 177.616 176.117 0.111 0.000 1.403 428 I CA -0.156 61.216 61.300 0.121 0.000 1.169 428 I CB -0.275 37.806 38.000 0.136 0.000 1.077 428 I HN 0.089 nan 8.210 nan 0.000 0.403 429 E N 2.382 122.644 120.200 0.105 0.000 2.171 429 E HA -0.312 4.038 4.350 -0.000 0.000 0.197 429 E C 2.013 178.666 176.600 0.087 0.000 0.997 429 E CA 1.782 58.236 56.400 0.091 0.000 0.810 429 E CB 0.103 29.856 29.700 0.089 0.000 0.738 429 E HN 0.818 nan 8.360 nan 0.000 0.467 430 Q N 0.332 120.190 119.800 0.096 0.000 2.319 430 Q HA 0.047 4.387 4.340 -0.000 0.000 0.202 430 Q C 0.006 176.056 176.000 0.082 0.000 0.896 430 Q CA -0.359 55.489 55.803 0.075 0.000 0.942 430 Q CB 0.199 28.970 28.738 0.055 0.000 1.083 430 Q HN 0.134 nan 8.270 nan 0.000 0.510 431 L N 3.365 124.649 121.223 0.100 0.000 2.584 431 L HA 0.185 4.525 4.340 -0.000 0.000 0.272 431 L C -2.287 174.637 176.870 0.090 0.000 1.195 431 L CA -1.188 53.718 54.840 0.109 0.000 0.920 431 L CB 0.359 42.485 42.059 0.113 0.000 1.173 431 L HN 0.110 nan 8.230 nan 0.000 0.489 432 P HA -0.005 nan 4.420 nan 0.000 0.268 432 P C -0.731 176.611 177.300 0.070 0.000 1.208 432 P CA -0.220 62.918 63.100 0.063 0.000 0.777 432 P CB 0.353 32.084 31.700 0.051 0.000 0.875 433 D N 0.837 121.277 120.400 0.066 0.000 2.399 433 D HA -0.099 4.541 4.640 -0.000 0.000 0.241 433 D C 0.821 177.183 176.300 0.104 0.000 1.133 433 D CA 0.026 54.080 54.000 0.090 0.000 0.890 433 D CB 0.432 41.279 40.800 0.079 0.000 1.201 433 D HN 0.377 nan 8.370 nan 0.000 0.432 434 Y N 4.301 124.625 120.300 0.040 0.000 2.114 434 Y HA -0.299 4.251 4.550 -0.000 0.000 0.282 434 Y C 2.080 178.009 175.900 0.048 0.000 1.165 434 Y CA 1.868 59.994 58.100 0.043 0.000 1.148 434 Y CB -0.087 38.392 38.460 0.032 0.000 0.972 434 Y HN 0.488 nan 8.280 nan 0.000 0.504 435 N N 0.307 119.126 118.700 0.198 0.000 2.094 435 N HA -0.225 4.515 4.740 -0.000 0.000 0.191 435 N C 1.911 177.436 175.510 0.025 0.000 1.023 435 N CA 1.881 55.008 53.050 0.129 0.000 0.857 435 N CB -0.404 38.157 38.487 0.124 0.000 1.013 435 N HN 0.449 nan 8.380 nan 0.000 0.426 436 R N 0.347 120.853 120.500 0.010 0.000 2.148 436 R HA 0.145 4.485 4.340 -0.000 0.000 0.223 436 R C 2.240 178.497 176.300 -0.072 0.000 1.088 436 R CA 0.428 56.519 56.100 -0.016 0.000 0.985 436 R CB -0.039 30.269 30.300 0.013 0.000 0.880 436 R HN 0.247 nan 8.270 nan 0.000 0.451 437 I N 0.032 120.524 120.570 -0.129 0.000 2.439 437 I HA -0.203 3.967 4.170 -0.000 0.000 0.251 437 I C 2.421 178.395 176.117 -0.239 0.000 1.139 437 I CA 0.860 62.054 61.300 -0.176 0.000 1.438 437 I CB -0.039 37.825 38.000 -0.226 0.000 1.085 437 I HN 0.033 nan 8.210 nan 0.000 0.427 438 R N 0.683 120.998 120.500 -0.309 0.000 2.093 438 R HA -0.018 4.322 4.340 -0.000 0.000 0.224 438 R C 2.240 178.500 176.300 -0.068 0.000 1.101 438 R CA 1.470 57.450 56.100 -0.201 0.000 0.979 438 R CB -0.555 29.666 30.300 -0.132 0.000 0.877 438 R HN 0.014 nan 8.270 nan 0.000 0.441 439 S N -0.543 115.107 115.700 -0.084 0.000 2.399 439 S HA -0.023 4.447 4.470 -0.000 0.000 0.231 439 S C 1.545 175.806 174.600 -0.565 0.000 1.022 439 S CA 1.193 59.255 58.200 -0.229 0.000 0.983 439 S CB -0.356 62.785 63.200 -0.098 0.000 0.803 439 S HN 0.663 nan 8.310 nan 0.000 0.480 440 G N 0.216 108.837 108.800 -0.299 0.000 2.882 440 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.206 440 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.206 440 G C 0.862 175.596 174.900 -0.277 0.000 1.155 440 G CA 0.115 45.058 45.100 -0.262 0.000 0.800 440 G HN 0.365 nan 8.290 nan 0.000 0.524 441 M N 0.217 119.646 119.600 -0.285 0.000 2.431 441 M HA 0.345 4.825 4.480 -0.000 0.000 0.237 441 M C -0.218 175.882 176.300 -0.333 0.000 1.130 441 M CA -0.065 55.117 55.300 -0.197 0.000 1.002 441 M CB -0.774 31.783 32.600 -0.072 0.000 1.524 441 M HN 0.342 nan 8.290 nan 0.000 0.482 442 F N -1.432 118.281 119.950 -0.395 0.000 2.713 442 F HA 0.715 5.242 4.527 -0.000 0.000 0.311 442 F C -2.129 173.638 175.800 -0.056 0.000 1.141 442 F CA -1.804 55.826 58.000 -0.616 0.000 0.939 442 F CB 0.734 39.417 39.000 -0.527 0.000 1.325 442 F HN 0.067 nan 8.300 nan 0.000 0.453 443 W N 2.231 123.736 121.300 0.342 0.000 3.022 443 W HA 0.698 5.358 4.660 -0.000 0.000 0.335 443 W C -0.806 175.984 176.519 0.452 0.000 1.133 443 W CA -2.350 55.158 57.345 0.272 0.000 1.219 443 W CB 0.305 29.807 29.460 0.070 0.000 1.409 443 W HN 0.728 nan 8.180 nan 0.000 0.507 444 L N 2.424 123.989 121.223 0.571 0.000 2.265 444 L HA -0.133 4.207 4.340 -0.000 0.000 0.215 444 L C 2.325 179.352 176.870 0.260 0.000 1.117 444 L CA 1.466 56.536 54.840 0.385 0.000 0.782 444 L CB -0.602 41.612 42.059 0.259 0.000 0.914 444 L HN 0.529 nan 8.230 nan 0.000 0.441 445 R N -0.869 119.745 120.500 0.190 0.000 2.093 445 R HA -0.016 4.324 4.340 -0.000 0.000 0.224 445 R C 0.999 177.447 176.300 0.246 0.000 1.101 445 R CA 0.508 56.673 56.100 0.108 0.000 0.979 445 R CB -0.374 29.892 30.300 -0.057 0.000 0.877 445 R HN 0.071 nan 8.270 nan 0.000 0.441 446 F N 0.000 120.138 119.950 0.313 0.000 2.286 446 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 446 F CA 0.000 58.167 58.000 0.278 0.000 1.383 446 F CB 0.000 39.217 39.000 0.362 0.000 1.145 446 F HN 0.000 nan 8.300 nan 0.000 0.574