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 1nu1_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 0.019 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 0.016 0.000 0.612 2 A N 3.158 125.988 122.820 0.018 0.000 2.540 2 A HA 0.467 4.787 4.320 -0.000 0.000 0.264 2 A C 1.161 178.765 177.584 0.033 0.000 1.080 2 A CA 0.705 52.753 52.037 0.018 0.000 0.776 2 A CB -0.590 18.418 19.000 0.013 0.000 1.011 2 A HN 1.001 nan 8.150 nan 0.000 0.514 3 T N 0.977 115.553 114.554 0.035 0.000 2.726 3 T HA 0.164 4.514 4.350 -0.000 0.000 0.294 3 T C 0.974 175.728 174.700 0.089 0.000 1.013 3 T CA 0.644 62.783 62.100 0.065 0.000 0.996 3 T CB 0.194 69.095 68.868 0.056 0.000 1.016 3 T HN 0.747 nan 8.240 nan 0.000 0.529 4 Y N 1.709 122.016 120.300 0.012 0.000 2.133 4 Y HA 0.077 4.627 4.550 -0.000 0.000 0.287 4 Y C 2.576 178.486 175.900 0.018 0.000 1.134 4 Y CA 1.838 59.947 58.100 0.016 0.000 1.133 4 Y CB -1.191 37.280 38.460 0.018 0.000 0.987 4 Y HN 0.834 nan 8.280 nan 0.000 0.502 5 A N 0.925 123.665 122.820 -0.134 0.000 1.848 5 A HA -0.366 3.954 4.320 -0.000 0.000 0.217 5 A C 2.150 179.613 177.584 -0.201 0.000 1.220 5 A CA 2.561 54.459 52.037 -0.232 0.000 0.645 5 A CB -1.339 17.637 19.000 -0.041 0.000 0.842 5 A HN 0.691 nan 8.150 nan 0.000 0.451 6 Q N -1.099 118.648 119.800 -0.088 0.000 2.156 6 Q HA -0.286 4.054 4.340 -0.000 0.000 0.211 6 Q C 2.367 178.318 176.000 -0.082 0.000 0.995 6 Q CA 1.797 57.561 55.803 -0.065 0.000 0.877 6 Q CB -0.480 28.242 28.738 -0.026 0.000 0.920 6 Q HN 0.739 nan 8.270 nan 0.000 0.416 7 A N 0.553 123.317 122.820 -0.093 0.000 1.972 7 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 7 A C 2.009 179.524 177.584 -0.115 0.000 1.169 7 A CA 1.030 53.022 52.037 -0.076 0.000 0.635 7 A CB -0.553 18.430 19.000 -0.028 0.000 0.810 7 A HN 0.316 nan 8.150 nan 0.000 0.446 8 L N -1.108 119.984 121.223 -0.219 0.000 2.131 8 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 8 L C 2.665 179.474 176.870 -0.103 0.000 1.092 8 L CA 1.312 56.041 54.840 -0.185 0.000 0.759 8 L CB -0.455 41.435 42.059 -0.282 0.000 0.903 8 L HN 0.480 nan 8.230 nan 0.000 0.435 9 Q N -0.642 119.101 119.800 -0.095 0.000 2.378 9 Q HA -0.105 4.235 4.340 -0.000 0.000 0.205 9 Q C 2.370 178.342 176.000 -0.047 0.000 0.954 9 Q CA 1.214 56.978 55.803 -0.064 0.000 0.901 9 Q CB 0.104 28.807 28.738 -0.058 0.000 0.981 9 Q HN 0.587 nan 8.270 nan 0.000 0.483 10 S N -0.512 115.161 115.700 -0.045 0.000 2.423 10 S HA -0.035 4.435 4.470 -0.000 0.000 0.231 10 S C 1.008 175.594 174.600 -0.023 0.000 1.014 10 S CA 0.009 58.192 58.200 -0.029 0.000 0.965 10 S CB -0.321 62.864 63.200 -0.024 0.000 0.785 10 S HN 0.043 nan 8.310 nan 0.000 0.495 11 V N 4.530 124.430 119.914 -0.023 0.000 2.493 11 V HA 0.213 4.333 4.120 -0.000 0.000 0.292 11 V C -2.063 174.022 176.094 -0.016 0.000 1.016 11 V CA -1.367 60.925 62.300 -0.013 0.000 1.097 11 V CB -0.371 31.449 31.823 -0.005 0.000 0.947 11 V HN 0.359 nan 8.190 nan 0.000 0.479 12 P HA 0.143 nan 4.420 nan 0.000 0.271 12 P C -0.015 177.270 177.300 -0.024 0.000 1.216 12 P CA -0.317 62.771 63.100 -0.019 0.000 0.771 12 P CB 0.461 32.152 31.700 -0.014 0.000 0.864 13 E N 1.594 121.773 120.200 -0.034 0.000 2.465 13 E HA 0.018 4.368 4.350 -0.000 0.000 0.260 13 E C -0.443 176.125 176.600 -0.053 0.000 0.980 13 E CA 0.175 56.548 56.400 -0.044 0.000 0.927 13 E CB 0.270 29.938 29.700 -0.053 0.000 0.934 13 E HN 0.365 nan 8.360 nan 0.000 0.459 14 T N 5.731 120.254 114.554 -0.051 0.000 2.769 14 T HA 0.033 4.383 4.350 -0.000 0.000 0.293 14 T C -0.220 174.417 174.700 -0.105 0.000 0.931 14 T CA -0.364 61.702 62.100 -0.057 0.000 1.139 14 T CB 0.556 69.403 68.868 -0.036 0.000 0.881 14 T HN 0.350 nan 8.240 nan 0.000 0.532 15 Q N 3.095 122.794 119.800 -0.169 0.000 2.307 15 Q HA 0.311 4.651 4.340 -0.000 0.000 0.259 15 Q C -0.343 175.455 176.000 -0.336 0.000 0.998 15 Q CA -0.217 55.356 55.803 -0.385 0.000 0.923 15 Q CB 1.046 29.327 28.738 -0.761 0.000 1.196 15 Q HN 0.412 nan 8.270 nan 0.000 0.416 16 V N 1.418 121.208 119.914 -0.206 0.000 2.581 16 V HA 0.634 4.754 4.120 -0.000 0.000 0.303 16 V C 0.037 176.131 176.094 -0.001 0.000 1.041 16 V CA -0.638 61.633 62.300 -0.049 0.000 0.907 16 V CB 1.863 33.667 31.823 -0.032 0.000 0.994 16 V HN 0.739 nan 8.190 nan 0.000 0.442 17 S N 2.537 118.301 115.700 0.106 0.000 2.543 17 S HA 0.510 4.980 4.470 -0.000 0.000 0.271 17 S C -1.194 173.447 174.600 0.068 0.000 1.148 17 S CA -0.582 57.693 58.200 0.126 0.000 0.914 17 S CB 1.914 65.294 63.200 0.301 0.000 1.096 17 S HN 0.818 nan 8.310 nan 0.000 0.471 18 Q N 2.797 122.624 119.800 0.044 0.000 2.271 18 Q HA 0.628 4.968 4.340 -0.000 0.000 0.258 18 Q C -1.163 174.852 176.000 0.025 0.000 0.936 18 Q CA -0.669 55.150 55.803 0.027 0.000 0.909 18 Q CB 1.255 30.005 28.738 0.020 0.000 1.253 18 Q HN 0.660 nan 8.270 nan 0.000 0.440 19 L N 2.606 123.841 121.223 0.020 0.000 2.399 19 L HA 0.209 4.549 4.340 -0.000 0.000 0.266 19 L C -0.453 176.435 176.870 0.029 0.000 1.114 19 L CA 0.228 55.083 54.840 0.025 0.000 0.804 19 L CB 1.154 43.231 42.059 0.030 0.000 1.146 19 L HN 0.641 nan 8.230 nan 0.000 0.451 20 D N 3.550 123.969 120.400 0.032 0.000 2.545 20 D HA 0.096 4.736 4.640 -0.000 0.000 0.227 20 D C 0.251 176.575 176.300 0.040 0.000 1.150 20 D CA 0.480 54.498 54.000 0.031 0.000 1.046 20 D CB 0.179 40.996 40.800 0.028 0.000 1.098 20 D HN 0.470 nan 8.370 nan 0.000 0.502 21 N N -0.467 118.257 118.700 0.040 0.000 2.473 21 N HA -0.038 4.702 4.740 -0.000 0.000 0.319 21 N C 1.041 176.572 175.510 0.035 0.000 0.632 21 N CA 0.903 53.983 53.050 0.050 0.000 0.968 21 N CB 0.726 39.252 38.487 0.065 0.000 2.133 21 N HN 0.381 nan 8.380 nan 0.000 1.457 22 G N 1.215 110.031 108.800 0.026 0.000 2.613 22 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.199 22 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.199 22 G C -0.314 174.591 174.900 0.008 0.000 0.991 22 G CA -0.174 44.933 45.100 0.013 0.000 0.756 22 G HN 0.198 nan 8.290 nan 0.000 0.515 23 L N 2.273 123.505 121.223 0.014 0.000 2.410 23 L HA 0.439 4.779 4.340 -0.000 0.000 0.273 23 L C 0.317 177.178 176.870 -0.015 0.000 1.144 23 L CA -0.265 54.571 54.840 -0.007 0.000 0.863 23 L CB 0.436 42.485 42.059 -0.016 0.000 1.140 23 L HN 0.141 nan 8.230 nan 0.000 0.463 24 R N 4.234 124.722 120.500 -0.020 0.000 2.229 24 R HA 0.310 4.650 4.340 -0.000 0.000 0.332 24 R C -0.685 175.601 176.300 -0.024 0.000 0.989 24 R CA -0.535 55.559 56.100 -0.010 0.000 0.842 24 R CB 1.859 32.156 30.300 -0.005 0.000 1.119 24 R HN 0.426 nan 8.270 nan 0.000 0.456 25 V N 2.476 122.384 119.914 -0.010 0.000 2.350 25 V HA 0.724 4.844 4.120 -0.000 0.000 0.276 25 V C -0.456 175.684 176.094 0.077 0.000 1.028 25 V CA -0.219 62.066 62.300 -0.025 0.000 0.860 25 V CB 0.906 32.679 31.823 -0.084 0.000 0.990 25 V HN 0.879 nan 8.190 nan 0.000 0.453 26 A N 5.279 128.132 122.820 0.054 0.000 2.384 26 A HA 1.010 5.330 4.320 -0.000 0.000 0.312 26 A C -0.170 177.477 177.584 0.105 0.000 1.113 26 A CA -0.054 52.050 52.037 0.112 0.000 0.779 26 A CB 2.163 21.178 19.000 0.025 0.000 1.307 26 A HN 1.880 nan 8.150 nan 0.000 0.436 27 S N -0.060 115.731 115.700 0.152 0.000 2.596 27 S HA 0.694 5.164 4.470 -0.000 0.000 0.270 27 S C -1.288 173.342 174.600 0.051 0.000 1.155 27 S CA -0.459 57.816 58.200 0.125 0.000 0.827 27 S CB 1.932 65.290 63.200 0.263 0.000 1.130 27 S HN 0.825 nan 8.310 nan 0.000 0.467 28 E N 1.355 121.573 120.200 0.029 0.000 2.923 28 E HA 0.162 4.512 4.350 -0.000 0.000 0.266 28 E C -0.796 175.812 176.600 0.014 0.000 1.157 28 E CA -0.152 56.252 56.400 0.006 0.000 0.795 28 E CB 1.120 30.814 29.700 -0.010 0.000 1.454 28 E HN 0.743 nan 8.360 nan 0.000 0.386 29 Q N 2.172 121.987 119.800 0.025 0.000 2.361 29 Q HA 0.146 4.486 4.340 -0.000 0.000 0.276 29 Q C -0.368 175.639 176.000 0.011 0.000 1.022 29 Q CA 0.549 56.367 55.803 0.025 0.000 0.898 29 Q CB 0.774 29.531 28.738 0.032 0.000 1.246 29 Q HN 0.497 nan 8.270 nan 0.000 0.410 30 S N 0.988 116.694 115.700 0.010 0.000 2.998 30 S HA 0.352 4.822 4.470 -0.000 0.000 0.323 30 S C 0.274 174.878 174.600 0.006 0.000 1.141 30 S CA -0.142 58.061 58.200 0.005 0.000 0.873 30 S CB 0.877 64.078 63.200 0.000 0.000 1.315 30 S HN 0.688 nan 8.310 nan 0.000 0.637 31 S N -0.697 115.006 115.700 0.004 0.000 2.517 31 S HA 0.223 4.693 4.470 -0.000 0.000 0.214 31 S C 0.567 175.169 174.600 0.005 0.000 0.991 31 S CA -0.038 58.165 58.200 0.005 0.000 0.906 31 S CB -0.594 62.607 63.200 0.003 0.000 0.789 31 S HN 0.622 nan 8.310 nan 0.000 0.513 32 Q N 1.742 121.544 119.800 0.003 0.000 2.428 32 Q HA 0.158 4.497 4.340 -0.000 0.000 0.276 32 Q C -2.070 173.934 176.000 0.006 0.000 1.059 32 Q CA -0.724 55.080 55.803 0.003 0.000 0.923 32 Q CB 0.586 29.324 28.738 -0.000 0.000 1.283 32 Q HN 0.239 nan 8.270 nan 0.000 0.447 33 P HA 0.159 nan 4.420 nan 0.000 0.263 33 P C -0.900 176.407 177.300 0.011 0.000 1.448 33 P CA 0.180 63.286 63.100 0.009 0.000 0.983 33 P CB 0.876 32.581 31.700 0.007 0.000 1.481 34 T N -0.627 113.933 114.554 0.010 0.000 2.853 34 T HA 0.577 4.927 4.350 -0.000 0.000 0.311 34 T C -1.293 173.415 174.700 0.014 0.000 1.307 34 T CA -0.253 61.855 62.100 0.012 0.000 1.019 34 T CB 1.038 69.909 68.868 0.005 0.000 1.264 34 T HN 0.145 nan 8.240 nan 0.000 0.497 35 C N 0.118 119.432 119.300 0.024 0.000 3.272 35 C HA 0.933 5.392 4.460 -0.000 0.000 0.363 35 C C -1.110 173.910 174.990 0.049 0.000 1.514 35 C CA -0.702 58.334 59.018 0.029 0.000 1.185 35 C CB 1.193 28.954 27.740 0.034 0.000 1.716 35 C HN 0.820 nan 8.230 nan 0.000 0.440 36 T N 1.239 115.828 114.554 0.058 0.000 2.949 36 T HA 0.653 5.002 4.350 -0.000 0.000 0.300 36 T C -0.754 174.026 174.700 0.133 0.000 0.988 36 T CA -0.252 61.910 62.100 0.102 0.000 0.993 36 T CB 1.348 70.259 68.868 0.072 0.000 0.984 36 T HN 0.854 nan 8.240 nan 0.000 0.442 37 V N 1.896 121.918 119.914 0.180 0.000 2.864 37 V HA 1.043 5.163 4.120 -0.000 0.000 0.314 37 V C 0.492 176.767 176.094 0.303 0.000 1.073 37 V CA -0.502 61.918 62.300 0.199 0.000 0.956 37 V CB 1.995 33.900 31.823 0.136 0.000 1.023 37 V HN 1.138 nan 8.190 nan 0.000 0.435 38 G N 1.177 110.202 108.800 0.376 0.000 2.451 38 G HA2 0.531 4.491 3.960 -0.000 0.000 0.292 38 G HA3 0.531 4.491 3.960 -0.000 0.000 0.292 38 G C -2.096 173.020 174.900 0.361 0.000 1.427 38 G CA -0.488 44.829 45.100 0.361 0.000 0.792 38 G HN 0.546 nan 8.290 nan 0.000 0.498 39 V N 0.965 120.955 119.914 0.128 0.000 2.398 39 V HA 0.527 4.647 4.120 -0.000 0.000 0.286 39 V C -0.616 175.456 176.094 -0.036 0.000 1.026 39 V CA -0.528 61.852 62.300 0.133 0.000 0.868 39 V CB 1.538 33.426 31.823 0.107 0.000 0.982 39 V HN 0.615 nan 8.190 nan 0.000 0.443 40 W N 5.739 127.012 121.300 -0.045 0.000 2.429 40 W HA 0.623 5.283 4.660 -0.000 0.000 0.314 40 W C -0.585 175.879 176.519 -0.092 0.000 1.062 40 W CA -0.512 56.787 57.345 -0.077 0.000 1.211 40 W CB 1.739 31.155 29.460 -0.074 0.000 1.305 40 W HN 0.405 nan 8.180 nan 0.000 0.476 41 I N 2.412 122.964 120.570 -0.030 0.000 2.562 41 I HA 0.102 4.272 4.170 -0.000 0.000 0.301 41 I C 0.496 176.602 176.117 -0.019 0.000 1.003 41 I CA -0.594 60.648 61.300 -0.097 0.000 1.127 41 I CB 1.796 39.605 38.000 -0.318 0.000 1.304 41 I HN 0.195 nan 8.210 nan 0.000 0.446 42 D N 4.259 124.623 120.400 -0.060 0.000 2.870 42 D HA 0.322 4.962 4.640 -0.000 0.000 0.241 42 D C -0.145 175.900 176.300 -0.426 0.000 1.234 42 D CA 0.116 54.055 54.000 -0.103 0.000 0.844 42 D CB 0.143 40.913 40.800 -0.050 0.000 1.051 42 D HN 0.563 nan 8.370 nan 0.000 0.469 43 A N -0.694 121.939 122.820 -0.311 0.000 2.337 43 A HA 0.781 5.101 4.320 -0.000 0.000 0.329 43 A C 0.633 178.155 177.584 -0.103 0.000 1.146 43 A CA -0.223 51.583 52.037 -0.385 0.000 0.800 43 A CB 1.758 20.700 19.000 -0.096 0.000 1.220 43 A HN 0.285 nan 8.150 nan 0.000 0.472 44 G N -0.526 108.300 108.800 0.043 0.000 3.321 44 G HA2 0.465 4.425 3.960 -0.000 0.000 0.169 44 G HA3 0.465 4.425 3.960 -0.000 0.000 0.169 44 G C 0.575 175.607 174.900 0.221 0.000 1.153 44 G CA 0.853 46.071 45.100 0.197 0.000 1.007 44 G HN 1.654 nan 8.290 nan 0.000 0.668 45 S N -1.491 114.320 115.700 0.185 0.000 2.684 45 S HA 0.125 4.595 4.470 -0.000 0.000 0.268 45 S C 1.690 176.331 174.600 0.067 0.000 1.075 45 S CA 0.742 59.014 58.200 0.121 0.000 1.184 45 S CB 0.244 63.481 63.200 0.061 0.000 1.129 45 S HN 0.459 nan 8.310 nan 0.000 0.630 46 R N -0.076 120.433 120.500 0.014 0.000 2.189 46 R HA 0.051 4.390 4.340 -0.000 0.000 0.223 46 R C 0.871 177.088 176.300 -0.138 0.000 1.092 46 R CA 1.217 57.239 56.100 -0.130 0.000 0.989 46 R CB -0.290 29.855 30.300 -0.258 0.000 0.876 46 R HN 0.579 nan 8.270 nan 0.000 0.457 47 Y N 1.123 121.420 120.300 -0.006 0.000 2.544 47 Y HA 0.011 4.561 4.550 -0.000 0.000 0.286 47 Y C 0.588 176.540 175.900 0.086 0.000 1.141 47 Y CA 0.268 58.385 58.100 0.029 0.000 1.299 47 Y CB 0.197 38.630 38.460 -0.046 0.000 1.030 47 Y HN 0.202 nan 8.280 nan 0.000 0.543 48 E N 0.325 120.652 120.200 0.212 0.000 2.250 48 E HA 0.441 4.791 4.350 -0.000 0.000 0.265 48 E C -0.521 176.152 176.600 0.122 0.000 1.033 48 E CA -0.760 55.761 56.400 0.202 0.000 0.888 48 E CB 1.342 31.162 29.700 0.200 0.000 1.151 48 E HN 0.017 nan 8.360 nan 0.000 0.412 49 S N 0.135 115.905 115.700 0.117 0.000 2.489 49 S HA 0.098 4.568 4.470 -0.000 0.000 0.291 49 S C 0.847 175.480 174.600 0.055 0.000 1.151 49 S CA -0.625 57.620 58.200 0.075 0.000 1.082 49 S CB 1.892 65.138 63.200 0.075 0.000 1.019 49 S HN 0.847 nan 8.310 nan 0.000 0.492 50 E N 2.365 122.587 120.200 0.037 0.000 2.430 50 E HA -0.404 3.946 4.350 -0.000 0.000 0.243 50 E C 1.698 178.315 176.600 0.028 0.000 1.111 50 E CA 2.718 59.134 56.400 0.027 0.000 1.097 50 E CB -0.292 29.419 29.700 0.019 0.000 0.941 50 E HN 0.886 nan 8.360 nan 0.000 0.473 51 K N -0.653 119.766 120.400 0.031 0.000 2.211 51 K HA 0.006 4.326 4.320 -0.000 0.000 0.201 51 K C 2.026 178.645 176.600 0.032 0.000 1.052 51 K CA 0.986 57.289 56.287 0.027 0.000 0.973 51 K CB -0.197 32.315 32.500 0.020 0.000 0.766 51 K HN 0.092 nan 8.250 nan 0.000 0.466 52 N N 1.623 120.353 118.700 0.049 0.000 2.094 52 N HA -0.202 4.538 4.740 -0.000 0.000 0.191 52 N C -0.022 175.511 175.510 0.037 0.000 1.023 52 N CA 0.715 53.801 53.050 0.061 0.000 0.857 52 N CB -0.413 38.149 38.487 0.124 0.000 1.013 52 N HN 0.368 nan 8.380 nan 0.000 0.426 53 N N -0.335 118.391 118.700 0.043 0.000 1.935 53 N HA -0.199 4.541 4.740 -0.000 0.000 0.304 53 N C 0.824 176.352 175.510 0.030 0.000 1.286 53 N CA 0.758 53.827 53.050 0.032 0.000 0.798 53 N CB 0.113 38.617 38.487 0.029 0.000 1.028 53 N HN 0.444 nan 8.380 nan 0.000 0.494 54 G N 1.383 110.199 108.800 0.027 0.000 2.176 54 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.232 54 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.232 54 G C 0.863 175.808 174.900 0.076 0.000 0.986 54 G CA 0.528 45.678 45.100 0.084 0.000 0.643 54 G HN 0.866 nan 8.290 nan 0.000 0.522 55 A N 0.550 123.319 122.820 -0.085 0.000 1.849 55 A HA 0.237 4.557 4.320 -0.000 0.000 0.217 55 A C 2.897 180.217 177.584 -0.440 0.000 1.202 55 A CA 2.863 54.731 52.037 -0.282 0.000 0.629 55 A CB -1.298 17.434 19.000 -0.446 0.000 0.834 55 A HN 1.686 nan 8.150 nan 0.000 0.447 56 G N -2.056 106.301 108.800 -0.739 0.000 2.446 56 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.217 56 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.217 56 G C 1.580 176.442 174.900 -0.063 0.000 1.168 56 G CA 1.387 46.198 45.100 -0.481 0.000 0.771 56 G HN 0.570 nan 8.290 nan 0.000 0.551 57 Y N 0.398 120.649 120.300 -0.082 0.000 2.165 57 Y HA -0.119 4.431 4.550 -0.000 0.000 0.286 57 Y C 2.355 178.294 175.900 0.066 0.000 1.155 57 Y CA 1.682 59.786 58.100 0.008 0.000 1.164 57 Y CB -0.474 37.982 38.460 -0.006 0.000 0.978 57 Y HN 0.212 nan 8.280 nan 0.000 0.513 58 F N -1.098 118.763 119.950 -0.148 0.000 2.186 58 F HA -0.223 4.304 4.527 -0.000 0.000 0.299 58 F C 2.183 177.889 175.800 -0.157 0.000 1.090 58 F CA 1.235 59.108 58.000 -0.211 0.000 1.307 58 F CB -0.149 38.759 39.000 -0.154 0.000 1.019 58 F HN -0.126 nan 8.300 nan 0.000 0.489 59 V N 0.052 120.024 119.914 0.098 0.000 2.427 59 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 59 V C 2.286 178.427 176.094 0.078 0.000 1.051 59 V CA 2.159 64.495 62.300 0.061 0.000 1.048 59 V CB -0.587 31.233 31.823 -0.004 0.000 0.666 59 V HN 0.378 nan 8.190 nan 0.000 0.456 60 E N -0.685 119.536 120.200 0.037 0.000 2.153 60 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 60 E C 2.142 178.611 176.600 -0.217 0.000 0.988 60 E CA 1.186 57.571 56.400 -0.026 0.000 0.811 60 E CB -0.132 29.474 29.700 -0.158 0.000 0.746 60 E HN 0.710 nan 8.360 nan 0.000 0.466 61 H N -0.265 118.608 119.070 -0.329 0.000 2.423 61 H HA -0.036 4.520 4.556 -0.000 0.000 0.297 61 H C 2.152 177.360 175.328 -0.199 0.000 1.075 61 H CA 0.977 56.828 56.048 -0.328 0.000 1.342 61 H CB 0.335 29.858 29.762 -0.399 0.000 1.395 61 H HN 0.213 nan 8.280 nan 0.000 0.530 62 L N -0.165 121.075 121.223 0.028 0.000 2.375 62 L HA 0.053 4.393 4.340 -0.000 0.000 0.215 62 L C 2.783 179.642 176.870 -0.019 0.000 1.108 62 L CA 0.386 55.248 54.840 0.036 0.000 0.830 62 L CB -0.122 41.992 42.059 0.092 0.000 0.959 62 L HN 0.156 nan 8.230 nan 0.000 0.457 63 A N 0.355 123.120 122.820 -0.092 0.000 1.948 63 A HA -0.199 4.120 4.320 -0.000 0.000 0.220 63 A C 1.851 179.499 177.584 0.108 0.000 1.177 63 A CA 1.624 53.590 52.037 -0.119 0.000 0.636 63 A CB -0.695 18.129 19.000 -0.292 0.000 0.815 63 A HN 0.493 nan 8.150 nan 0.000 0.449 64 F N -1.563 118.344 119.950 -0.073 0.000 2.639 64 F HA 0.172 4.698 4.527 -0.000 0.000 0.302 64 F C 1.116 176.882 175.800 -0.058 0.000 1.097 64 F CA -0.440 57.513 58.000 -0.078 0.000 1.294 64 F CB 0.558 39.516 39.000 -0.071 0.000 1.027 64 F HN 0.010 nan 8.300 nan 0.000 0.550 65 K N 1.243 121.709 120.400 0.109 0.000 2.410 65 K HA 0.334 4.654 4.320 -0.000 0.000 0.200 65 K C 0.504 177.125 176.600 0.035 0.000 1.023 65 K CA 0.166 56.487 56.287 0.057 0.000 1.149 65 K CB 0.648 33.171 32.500 0.037 0.000 0.859 65 K HN 0.325 nan 8.250 nan 0.000 0.514 66 G N 1.277 110.096 108.800 0.031 0.000 2.634 66 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.568 66 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.568 66 G C -0.390 174.510 174.900 -0.000 0.000 1.495 66 G CA -0.508 44.597 45.100 0.009 0.000 0.903 66 G HN 0.062 nan 8.290 nan 0.000 0.646 67 T N -0.943 113.604 114.554 -0.013 0.000 2.870 67 T HA 0.655 5.005 4.350 -0.000 0.000 0.277 67 T C 1.426 176.115 174.700 -0.020 0.000 1.000 67 T CA -0.069 62.018 62.100 -0.020 0.000 0.982 67 T CB 1.847 70.694 68.868 -0.034 0.000 1.249 67 T HN 0.491 nan 8.240 nan 0.000 0.589 68 K N 0.220 120.607 120.400 -0.022 0.000 2.062 68 K HA -0.024 4.296 4.320 -0.000 0.000 0.205 68 K C 2.020 178.608 176.600 -0.021 0.000 1.051 68 K CA 1.733 58.008 56.287 -0.020 0.000 0.941 68 K CB -0.249 32.239 32.500 -0.020 0.000 0.719 68 K HN 0.569 nan 8.250 nan 0.000 0.440 69 N N 0.112 118.796 118.700 -0.026 0.000 2.290 69 N HA -0.023 4.717 4.740 -0.000 0.000 0.179 69 N C -0.037 175.457 175.510 -0.026 0.000 1.016 69 N CA 0.650 53.684 53.050 -0.026 0.000 0.871 69 N CB 0.231 38.700 38.487 -0.029 0.000 0.987 69 N HN -0.088 nan 8.380 nan 0.000 0.431 70 R N 0.651 121.133 120.500 -0.031 0.000 2.275 70 R HA 0.333 4.673 4.340 -0.000 0.000 0.326 70 R C -2.276 174.010 176.300 -0.023 0.000 0.973 70 R CA -1.627 54.455 56.100 -0.030 0.000 0.854 70 R CB 1.645 31.920 30.300 -0.041 0.000 1.156 70 R HN 0.153 nan 8.270 nan 0.000 0.487 71 P HA 0.075 nan 4.420 nan 0.000 0.338 71 P C 1.039 178.334 177.300 -0.008 0.000 1.417 71 P CA -0.162 62.931 63.100 -0.012 0.000 0.868 71 P CB 0.123 31.817 31.700 -0.011 0.000 2.131 72 G N 0.543 109.340 108.800 -0.006 0.000 2.867 72 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.244 72 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.244 72 G C 1.044 175.943 174.900 -0.001 0.000 1.151 72 G CA 2.294 47.393 45.100 -0.002 0.000 0.750 72 G HN 0.725 nan 8.290 nan 0.000 0.652 73 N N -1.109 117.587 118.700 -0.006 0.000 2.011 73 N HA 0.336 5.076 4.740 -0.000 0.000 0.228 73 N C 1.788 177.287 175.510 -0.018 0.000 1.378 73 N CA 1.071 54.116 53.050 -0.008 0.000 0.852 73 N CB -0.586 37.897 38.487 -0.007 0.000 1.111 73 N HN 0.469 nan 8.380 nan 0.000 0.497 74 A N 1.320 124.128 122.820 -0.021 0.000 2.084 74 A HA -0.078 4.242 4.320 -0.000 0.000 0.221 74 A C 2.049 179.608 177.584 -0.042 0.000 1.161 74 A CA 1.147 53.167 52.037 -0.029 0.000 0.653 74 A CB -0.558 18.427 19.000 -0.026 0.000 0.802 74 A HN 0.250 nan 8.150 nan 0.000 0.457 75 L N 0.405 121.601 121.223 -0.045 0.000 1.989 75 L HA -0.203 4.136 4.340 -0.000 0.000 0.211 75 L C 2.150 178.968 176.870 -0.086 0.000 1.071 75 L CA 2.475 57.273 54.840 -0.070 0.000 0.749 75 L CB -1.267 40.752 42.059 -0.067 0.000 0.890 75 L HN 0.593 nan 8.230 nan 0.000 0.431 76 E N -0.412 119.747 120.200 -0.069 0.000 2.000 76 E HA -0.272 4.078 4.350 -0.000 0.000 0.199 76 E C 2.083 178.643 176.600 -0.067 0.000 1.011 76 E CA 1.516 57.872 56.400 -0.074 0.000 0.836 76 E CB -0.334 29.339 29.700 -0.045 0.000 0.778 76 E HN 0.390 nan 8.360 nan 0.000 0.462 77 K N 0.563 120.934 120.400 -0.048 0.000 2.137 77 K HA -0.335 3.985 4.320 -0.000 0.000 0.216 77 K C 2.212 178.784 176.600 -0.046 0.000 1.052 77 K CA 2.086 58.348 56.287 -0.042 0.000 0.939 77 K CB -0.278 32.203 32.500 -0.032 0.000 0.724 77 K HN 0.199 nan 8.250 nan 0.000 0.465 78 E N 0.054 120.223 120.200 -0.052 0.000 2.028 78 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 78 E C 2.065 178.630 176.600 -0.058 0.000 0.988 78 E CA 1.062 57.431 56.400 -0.051 0.000 0.799 78 E CB 0.172 29.839 29.700 -0.055 0.000 0.755 78 E HN 0.059 nan 8.360 nan 0.000 0.447 79 V N 1.246 121.112 119.914 -0.080 0.000 2.220 79 V HA -0.311 3.809 4.120 -0.000 0.000 0.246 79 V C 2.142 178.189 176.094 -0.077 0.000 1.049 79 V CA 2.237 64.483 62.300 -0.090 0.000 1.003 79 V CB -0.571 31.167 31.823 -0.141 0.000 0.634 79 V HN 0.312 nan 8.190 nan 0.000 0.444 80 E N 0.089 120.236 120.200 -0.089 0.000 2.021 80 E HA -0.235 4.115 4.350 -0.000 0.000 0.200 80 E C 2.335 178.905 176.600 -0.051 0.000 1.015 80 E CA 1.777 58.126 56.400 -0.084 0.000 0.824 80 E CB -0.354 29.298 29.700 -0.080 0.000 0.762 80 E HN 0.443 nan 8.360 nan 0.000 0.454 81 S N 0.407 116.083 115.700 -0.041 0.000 2.484 81 S HA -0.180 4.290 4.470 -0.000 0.000 0.250 81 S C 1.647 176.237 174.600 -0.016 0.000 0.995 81 S CA 1.405 59.590 58.200 -0.026 0.000 0.967 81 S CB -0.235 62.952 63.200 -0.023 0.000 0.752 81 S HN 0.340 nan 8.310 nan 0.000 0.517 82 M N -1.620 117.970 119.600 -0.017 0.000 2.484 82 M HA 0.493 4.973 4.480 -0.000 0.000 0.307 82 M C 0.859 177.167 176.300 0.013 0.000 1.149 82 M CA 0.228 55.526 55.300 -0.003 0.000 0.972 82 M CB 0.172 32.769 32.600 -0.005 0.000 1.400 82 M HN 0.050 nan 8.290 nan 0.000 0.508 83 G N 1.436 110.242 108.800 0.010 0.000 2.249 83 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.273 83 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.273 83 G C 0.097 175.059 174.900 0.104 0.000 1.036 83 G CA 0.334 45.460 45.100 0.043 0.000 0.824 83 G HN 0.987 nan 8.290 nan 0.000 0.504 84 A N -0.285 122.573 122.820 0.063 0.000 2.269 84 A HA 0.807 5.127 4.320 -0.000 0.000 0.319 84 A C 0.044 177.699 177.584 0.117 0.000 1.110 84 A CA -0.592 51.517 52.037 0.121 0.000 0.847 84 A CB 0.789 19.817 19.000 0.047 0.000 1.161 84 A HN 0.512 nan 8.150 nan 0.000 0.497 85 H N 0.523 119.596 119.070 0.006 0.000 2.539 85 H HA 0.395 4.951 4.556 -0.000 0.000 0.332 85 H C -1.418 173.894 175.328 -0.027 0.000 1.031 85 H CA -0.599 55.452 56.048 0.005 0.000 1.206 85 H CB 1.769 31.562 29.762 0.051 0.000 1.446 85 H HN 0.424 nan 8.280 nan 0.000 0.496 86 L N 4.147 125.337 121.223 -0.055 0.000 2.295 86 L HA 0.344 4.684 4.340 -0.000 0.000 0.285 86 L C -0.386 176.412 176.870 -0.120 0.000 1.035 86 L CA -0.197 54.515 54.840 -0.213 0.000 0.806 86 L CB 0.850 42.608 42.059 -0.503 0.000 1.214 86 L HN 0.664 nan 8.230 nan 0.000 0.426 87 N N 3.278 121.866 118.700 -0.187 0.000 2.416 87 N HA 0.851 5.591 4.740 -0.000 0.000 0.276 87 N C -2.015 173.337 175.510 -0.264 0.000 1.261 87 N CA -0.306 52.626 53.050 -0.196 0.000 0.790 87 N CB 2.519 40.744 38.487 -0.437 0.000 1.554 87 N HN 0.740 nan 8.380 nan 0.000 0.481 88 A N 1.458 124.182 122.820 -0.160 0.000 2.540 88 A HA 0.575 4.895 4.320 -0.000 0.000 0.297 88 A C -1.991 175.500 177.584 -0.154 0.000 1.056 88 A CA -0.594 51.286 52.037 -0.261 0.000 0.700 88 A CB 0.647 19.535 19.000 -0.188 0.000 1.280 88 A HN 0.651 nan 8.150 nan 0.000 0.398 89 Y N -0.340 119.831 120.300 -0.216 0.000 2.609 89 Y HA 0.887 5.437 4.550 -0.000 0.000 0.342 89 Y C -0.248 175.584 175.900 -0.113 0.000 1.058 89 Y CA -0.772 57.275 58.100 -0.089 0.000 1.055 89 Y CB 1.705 40.187 38.460 0.037 0.000 1.292 89 Y HN 1.015 nan 8.280 nan 0.000 0.476 90 S N 0.060 115.887 115.700 0.212 0.000 2.543 90 S HA 0.755 5.225 4.470 -0.000 0.000 0.271 90 S C -0.881 173.873 174.600 0.257 0.000 1.148 90 S CA -0.392 57.892 58.200 0.141 0.000 0.914 90 S CB 1.441 64.680 63.200 0.066 0.000 1.096 90 S HN 1.158 nan 8.310 nan 0.000 0.471 91 T N -0.593 114.127 114.554 0.278 0.000 2.762 91 T HA 0.547 4.897 4.350 -0.000 0.000 0.272 91 T C 0.920 175.749 174.700 0.215 0.000 0.982 91 T CA -1.167 61.093 62.100 0.266 0.000 1.013 91 T CB 0.919 70.012 68.868 0.376 0.000 1.309 91 T HN 0.484 nan 8.240 nan 0.000 0.572 92 R N 0.160 120.790 120.500 0.217 0.000 2.152 92 R HA -0.023 4.317 4.340 -0.000 0.000 0.232 92 R C 1.783 178.179 176.300 0.161 0.000 1.117 92 R CA 1.580 57.763 56.100 0.138 0.000 0.981 92 R CB -0.074 30.267 30.300 0.068 0.000 0.870 92 R HN 0.739 nan 8.270 nan 0.000 0.451 93 E N -1.338 118.994 120.200 0.220 0.000 2.508 93 E HA 0.075 4.425 4.350 -0.000 0.000 0.217 93 E C -0.475 175.891 176.600 -0.389 0.000 0.896 93 E CA -0.025 56.382 56.400 0.012 0.000 1.118 93 E CB 0.717 30.474 29.700 0.094 0.000 1.133 93 E HN 0.235 nan 8.360 nan 0.000 0.526 94 H N -0.962 118.258 119.070 0.251 0.000 2.851 94 H HA 0.388 4.944 4.556 -0.000 0.000 0.372 94 H C -0.901 174.450 175.328 0.039 0.000 1.158 94 H CA -0.555 55.581 56.048 0.146 0.000 1.159 94 H CB 2.129 32.019 29.762 0.213 0.000 1.757 94 H HN -0.122 nan 8.280 nan 0.000 0.546 95 T N 1.230 115.780 114.554 -0.008 0.000 2.893 95 T HA 0.706 5.056 4.350 -0.000 0.000 0.293 95 T C -0.683 173.641 174.700 -0.626 0.000 1.027 95 T CA -0.719 61.210 62.100 -0.285 0.000 0.988 95 T CB 1.913 70.672 68.868 -0.181 0.000 1.043 95 T HN 0.736 nan 8.240 nan 0.000 0.461 96 A N 2.494 124.680 122.820 -1.056 0.000 2.459 96 A HA 0.740 5.060 4.320 -0.000 0.000 0.296 96 A C -1.987 174.917 177.584 -1.133 0.000 1.039 96 A CA -0.767 50.479 52.037 -1.318 0.000 0.698 96 A CB 1.009 18.830 19.000 -1.965 0.000 1.261 96 A HN 0.812 nan 8.150 nan 0.000 0.405 97 Y N 1.647 121.629 120.300 -0.531 0.000 2.328 97 Y HA 0.587 5.137 4.550 -0.000 0.000 0.336 97 Y C -0.361 175.381 175.900 -0.263 0.000 0.960 97 Y CA -0.488 57.451 58.100 -0.267 0.000 1.134 97 Y CB 1.571 40.025 38.460 -0.011 0.000 1.166 97 Y HN 0.717 nan 8.280 nan 0.000 0.464 98 Y N 0.740 121.021 120.300 -0.031 0.000 2.512 98 Y HA 0.842 5.392 4.550 -0.000 0.000 0.348 98 Y C -1.401 174.539 175.900 0.067 0.000 0.990 98 Y CA -2.183 55.922 58.100 0.009 0.000 1.033 98 Y CB 1.165 39.659 38.460 0.057 0.000 1.259 98 Y HN 0.428 nan 8.280 nan 0.000 0.461 99 I N 3.145 123.874 120.570 0.266 0.000 2.404 99 I HA 0.383 4.552 4.170 -0.000 0.000 0.293 99 I C -0.535 175.720 176.117 0.231 0.000 0.992 99 I CA -0.972 60.428 61.300 0.167 0.000 1.149 99 I CB 1.956 39.993 38.000 0.061 0.000 1.315 99 I HN 0.611 nan 8.210 nan 0.000 0.446 100 K N 5.101 125.636 120.400 0.224 0.000 2.240 100 K HA 0.800 5.120 4.320 -0.000 0.000 0.271 100 K C -1.010 175.667 176.600 0.129 0.000 1.018 100 K CA -0.214 56.179 56.287 0.177 0.000 0.874 100 K CB 1.406 34.008 32.500 0.170 0.000 1.098 100 K HN 0.766 nan 8.250 nan 0.000 0.458 101 A N 3.139 126.012 122.820 0.088 0.000 2.602 101 A HA 0.443 4.763 4.320 -0.000 0.000 0.290 101 A C -1.837 175.775 177.584 0.047 0.000 1.114 101 A CA -0.838 51.241 52.037 0.070 0.000 0.683 101 A CB 0.718 19.755 19.000 0.060 0.000 1.281 101 A HN 0.546 nan 8.150 nan 0.000 0.416 102 L N 1.007 122.255 121.223 0.041 0.000 2.485 102 L HA 0.211 4.551 4.340 -0.000 0.000 0.275 102 L C 1.706 178.592 176.870 0.027 0.000 1.207 102 L CA 1.051 55.908 54.840 0.029 0.000 0.855 102 L CB 0.615 42.690 42.059 0.027 0.000 1.114 102 L HN 0.822 nan 8.230 nan 0.000 0.485 103 S N 2.810 118.524 115.700 0.023 0.000 2.359 103 S HA -0.208 4.261 4.470 -0.000 0.000 0.224 103 S C 1.643 176.257 174.600 0.022 0.000 1.035 103 S CA 1.823 60.037 58.200 0.023 0.000 1.018 103 S CB -0.180 63.031 63.200 0.019 0.000 0.876 103 S HN 0.790 nan 8.310 nan 0.000 0.448 104 K N 0.933 121.345 120.400 0.020 0.000 2.211 104 K HA -0.127 4.193 4.320 -0.000 0.000 0.204 104 K C 0.474 177.086 176.600 0.019 0.000 1.047 104 K CA 1.771 58.069 56.287 0.018 0.000 0.935 104 K CB -0.291 32.218 32.500 0.016 0.000 0.728 104 K HN 0.141 nan 8.250 nan 0.000 0.452 105 D N 0.838 121.250 120.400 0.020 0.000 2.336 105 D HA -0.016 4.624 4.640 -0.000 0.000 0.229 105 D C 1.383 177.695 176.300 0.021 0.000 1.061 105 D CA 0.039 54.050 54.000 0.018 0.000 0.875 105 D CB 0.156 40.966 40.800 0.017 0.000 0.904 105 D HN 0.117 nan 8.370 nan 0.000 0.525 106 L N 1.254 122.493 121.223 0.027 0.000 2.051 106 L HA -0.134 4.206 4.340 -0.000 0.000 0.214 106 L C -0.941 175.949 176.870 0.033 0.000 1.076 106 L CA 2.172 57.032 54.840 0.033 0.000 0.758 106 L CB -1.213 40.867 42.059 0.034 0.000 0.890 106 L HN 0.008 nan 8.230 nan 0.000 0.433 107 P HA -0.228 nan 4.420 nan 0.000 0.208 107 P C 1.564 178.853 177.300 -0.018 0.000 1.189 107 P CA 1.623 64.746 63.100 0.038 0.000 0.931 107 P CB -0.077 31.648 31.700 0.042 0.000 0.783 108 K N -0.662 119.721 120.400 -0.028 0.000 2.209 108 K HA -0.097 4.223 4.320 -0.000 0.000 0.204 108 K C 1.948 178.506 176.600 -0.070 0.000 1.048 108 K CA 1.282 57.529 56.287 -0.067 0.000 0.940 108 K CB -0.949 31.524 32.500 -0.045 0.000 0.729 108 K HN -0.024 nan 8.250 nan 0.000 0.451 109 A N 0.088 122.890 122.820 -0.029 0.000 1.859 109 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 109 A C 2.248 179.828 177.584 -0.006 0.000 1.198 109 A CA 2.103 54.135 52.037 -0.009 0.000 0.629 109 A CB -0.971 18.044 19.000 0.026 0.000 0.830 109 A HN 0.117 nan 8.150 nan 0.000 0.446 110 V N -0.056 119.864 119.914 0.010 0.000 2.261 110 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 110 V C 2.542 178.598 176.094 -0.062 0.000 1.047 110 V CA 2.414 64.755 62.300 0.068 0.000 1.015 110 V CB -0.841 31.064 31.823 0.137 0.000 0.642 110 V HN 0.767 nan 8.190 nan 0.000 0.446 111 E N -0.049 119.940 120.200 -0.352 0.000 2.065 111 E HA -0.284 4.066 4.350 -0.000 0.000 0.201 111 E C 2.246 178.686 176.600 -0.268 0.000 1.016 111 E CA 2.095 58.144 56.400 -0.585 0.000 0.818 111 E CB -0.226 29.170 29.700 -0.507 0.000 0.749 111 E HN 0.537 nan 8.360 nan 0.000 0.453 112 L N 0.122 121.245 121.223 -0.166 0.000 1.990 112 L HA -0.261 4.079 4.340 -0.000 0.000 0.213 112 L C 2.697 179.506 176.870 -0.101 0.000 1.072 112 L CA 0.790 55.555 54.840 -0.126 0.000 0.755 112 L CB -0.512 41.479 42.059 -0.113 0.000 0.889 112 L HN 0.290 nan 8.230 nan 0.000 0.432 113 L N -0.175 121.030 121.223 -0.030 0.000 2.013 113 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 113 L C 2.732 179.636 176.870 0.056 0.000 1.073 113 L CA 2.169 57.048 54.840 0.066 0.000 0.753 113 L CB -1.334 40.852 42.059 0.212 0.000 0.890 113 L HN 0.249 nan 8.230 nan 0.000 0.432 114 A N -0.767 122.004 122.820 -0.081 0.000 1.849 114 A HA -0.312 4.008 4.320 -0.000 0.000 0.217 114 A C 2.185 179.587 177.584 -0.303 0.000 1.202 114 A CA 2.054 53.741 52.037 -0.583 0.000 0.629 114 A CB -1.128 17.378 19.000 -0.823 0.000 0.834 114 A HN 0.472 nan 8.150 nan 0.000 0.447 115 D N -0.151 120.119 120.400 -0.215 0.000 2.170 115 D HA -0.182 4.458 4.640 -0.000 0.000 0.193 115 D C 1.746 177.986 176.300 -0.101 0.000 1.004 115 D CA 1.765 55.683 54.000 -0.137 0.000 0.860 115 D CB -0.309 40.423 40.800 -0.113 0.000 0.931 115 D HN 0.515 nan 8.370 nan 0.000 0.448 116 I N -0.435 120.074 120.570 -0.102 0.000 2.142 116 I HA -0.210 3.960 4.170 -0.000 0.000 0.240 116 I C 2.530 178.590 176.117 -0.095 0.000 1.078 116 I CA 0.639 61.880 61.300 -0.098 0.000 1.343 116 I CB -0.252 37.675 38.000 -0.123 0.000 1.046 116 I HN -0.075 nan 8.210 nan 0.000 0.405 117 V N -0.089 119.786 119.914 -0.064 0.000 3.305 117 V HA -0.199 3.921 4.120 -0.000 0.000 0.269 117 V C 1.841 178.006 176.094 0.118 0.000 1.157 117 V CA 1.714 64.039 62.300 0.042 0.000 1.157 117 V CB -0.138 31.760 31.823 0.125 0.000 0.772 117 V HN 0.478 nan 8.190 nan 0.000 0.498 118 Q N -0.820 118.991 119.800 0.019 0.000 2.631 118 Q HA 0.214 4.554 4.340 -0.000 0.000 0.220 118 Q C 0.786 176.792 176.000 0.011 0.000 0.819 118 Q CA 0.394 56.213 55.803 0.026 0.000 0.914 118 Q CB 0.386 29.094 28.738 -0.049 0.000 1.248 118 Q HN 0.587 nan 8.270 nan 0.000 0.629 119 N N 0.472 119.157 118.700 -0.025 0.000 2.994 119 N HA 0.180 4.920 4.740 -0.000 0.000 0.306 119 N C -1.129 174.368 175.510 -0.021 0.000 1.348 119 N CA -0.371 52.665 53.050 -0.023 0.000 1.109 119 N CB 0.584 39.050 38.487 -0.035 0.000 1.415 119 N HN 0.110 nan 8.380 nan 0.000 0.529 120 C N 1.374 120.666 119.300 -0.012 0.000 2.520 120 C HA 0.138 4.598 4.460 -0.000 0.000 0.369 120 C C 0.922 175.904 174.990 -0.014 0.000 1.244 120 C CA -0.360 58.649 59.018 -0.015 0.000 1.677 120 C CB -1.570 26.161 27.740 -0.016 0.000 2.324 120 C HN 0.388 nan 8.230 nan 0.000 0.557 121 S N 6.401 122.094 115.700 -0.012 0.000 2.686 121 S HA 0.168 4.638 4.470 -0.000 0.000 0.324 121 S C 0.269 174.865 174.600 -0.006 0.000 1.172 121 S CA -0.062 58.132 58.200 -0.010 0.000 1.127 121 S CB -0.419 62.776 63.200 -0.008 0.000 1.338 121 S HN 0.708 nan 8.310 nan 0.000 0.547 122 L N 4.091 125.308 121.223 -0.011 0.000 2.423 122 L HA 0.213 4.553 4.340 -0.000 0.000 0.249 122 L C 0.828 177.692 176.870 -0.009 0.000 1.276 122 L CA -0.019 54.816 54.840 -0.009 0.000 1.199 122 L CB -0.407 41.636 42.059 -0.028 0.000 1.407 122 L HN 0.442 nan 8.230 nan 0.000 0.410 123 E N 1.015 121.216 120.200 0.000 0.000 2.392 123 E HA -0.037 4.312 4.350 -0.000 0.000 0.264 123 E C 0.229 176.831 176.600 0.003 0.000 1.024 123 E CA -0.340 56.059 56.400 -0.001 0.000 0.903 123 E CB 1.167 30.868 29.700 0.002 0.000 0.963 123 E HN 0.399 nan 8.360 nan 0.000 0.432 124 D N 1.793 122.190 120.400 -0.005 0.000 2.133 124 D HA -0.169 4.470 4.640 -0.000 0.000 0.195 124 D C 1.918 178.225 176.300 0.012 0.000 0.997 124 D CA 1.748 55.746 54.000 -0.003 0.000 0.840 124 D CB -0.045 40.749 40.800 -0.010 0.000 0.947 124 D HN 0.408 nan 8.370 nan 0.000 0.452 125 S N 0.846 116.553 115.700 0.011 0.000 2.359 125 S HA -0.235 4.235 4.470 -0.000 0.000 0.223 125 S C 1.904 176.521 174.600 0.028 0.000 1.039 125 S CA 0.958 59.167 58.200 0.016 0.000 1.042 125 S CB -0.406 62.800 63.200 0.010 0.000 0.915 125 S HN 0.163 nan 8.310 nan 0.000 0.439 126 Q N 1.039 120.858 119.800 0.033 0.000 1.942 126 Q HA 0.024 4.363 4.340 -0.000 0.000 0.203 126 Q C 2.290 178.344 176.000 0.090 0.000 0.987 126 Q CA 1.223 57.056 55.803 0.050 0.000 0.844 126 Q CB -0.952 27.815 28.738 0.048 0.000 0.911 126 Q HN 0.538 nan 8.270 nan 0.000 0.423 127 I N 1.268 121.902 120.570 0.106 0.000 2.290 127 I HA -0.338 3.831 4.170 -0.000 0.000 0.253 127 I C 1.733 177.984 176.117 0.223 0.000 1.112 127 I CA 1.758 63.174 61.300 0.193 0.000 1.377 127 I CB -0.146 37.868 38.000 0.023 0.000 1.060 127 I HN 0.195 nan 8.210 nan 0.000 0.428 128 E N 1.093 121.360 120.200 0.111 0.000 2.016 128 E HA -0.184 4.166 4.350 -0.000 0.000 0.190 128 E C 2.218 178.865 176.600 0.079 0.000 0.985 128 E CA 1.404 57.859 56.400 0.092 0.000 0.802 128 E CB -0.244 29.484 29.700 0.046 0.000 0.762 128 E HN 0.336 nan 8.360 nan 0.000 0.448 129 K N 0.316 120.747 120.400 0.052 0.000 2.089 129 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 129 K C 1.922 178.523 176.600 0.002 0.000 1.048 129 K CA 1.593 57.896 56.287 0.025 0.000 0.926 129 K CB -0.041 32.472 32.500 0.022 0.000 0.714 129 K HN 0.061 nan 8.250 nan 0.000 0.448 130 E N 0.163 120.368 120.200 0.010 0.000 2.209 130 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 130 E C 1.901 178.303 176.600 -0.331 0.000 0.993 130 E CA 1.105 57.435 56.400 -0.117 0.000 0.819 130 E CB -0.127 29.528 29.700 -0.074 0.000 0.745 130 E HN 0.447 nan 8.360 nan 0.000 0.477 131 R N 0.808 121.216 120.500 -0.154 0.000 2.115 131 R HA -0.087 4.253 4.340 -0.000 0.000 0.226 131 R C 1.311 177.522 176.300 -0.148 0.000 1.100 131 R CA 1.354 57.335 56.100 -0.197 0.000 0.980 131 R CB -0.175 30.212 30.300 0.145 0.000 0.875 131 R HN -0.089 nan 8.270 nan 0.000 0.445 132 D N 0.873 121.227 120.400 -0.076 0.000 2.117 132 D HA -0.104 4.536 4.640 -0.000 0.000 0.197 132 D C 2.018 178.280 176.300 -0.064 0.000 0.987 132 D CA 1.150 55.120 54.000 -0.049 0.000 0.829 132 D CB -0.020 40.767 40.800 -0.022 0.000 0.961 132 D HN 0.088 nan 8.370 nan 0.000 0.460 133 V N 1.145 121.006 119.914 -0.088 0.000 2.244 133 V HA -0.208 3.912 4.120 -0.000 0.000 0.244 133 V C 2.496 178.537 176.094 -0.089 0.000 1.042 133 V CA 1.187 63.451 62.300 -0.059 0.000 1.006 133 V CB -0.343 31.470 31.823 -0.017 0.000 0.641 133 V HN 0.184 nan 8.190 nan 0.000 0.446 134 I N -0.477 119.929 120.570 -0.274 0.000 2.423 134 I HA -0.278 3.892 4.170 -0.000 0.000 0.254 134 I C 2.335 178.381 176.117 -0.119 0.000 1.151 134 I CA 1.372 62.496 61.300 -0.292 0.000 1.421 134 I CB -0.439 37.177 38.000 -0.639 0.000 1.079 134 I HN 0.281 nan 8.210 nan 0.000 0.431 135 L N 0.095 121.251 121.223 -0.111 0.000 2.017 135 L HA -0.214 4.125 4.340 -0.000 0.000 0.208 135 L C 2.867 179.722 176.870 -0.025 0.000 1.073 135 L CA 1.346 56.155 54.840 -0.052 0.000 0.745 135 L CB -0.547 41.488 42.059 -0.039 0.000 0.894 135 L HN 0.336 nan 8.230 nan 0.000 0.432 136 Q N 0.010 119.797 119.800 -0.021 0.000 2.020 136 Q HA -0.260 4.080 4.340 -0.000 0.000 0.202 136 Q C 1.990 177.996 176.000 0.011 0.000 0.982 136 Q CA 1.541 57.343 55.803 -0.002 0.000 0.838 136 Q CB -0.337 28.403 28.738 0.002 0.000 0.899 136 Q HN 0.485 nan 8.270 nan 0.000 0.423 137 E N 0.423 120.641 120.200 0.029 0.000 2.108 137 E HA -0.199 4.151 4.350 -0.000 0.000 0.203 137 E C 2.070 178.684 176.600 0.022 0.000 1.022 137 E CA 1.218 57.653 56.400 0.057 0.000 0.823 137 E CB -0.180 29.608 29.700 0.147 0.000 0.744 137 E HN 0.244 nan 8.360 nan 0.000 0.456 138 L N 0.248 121.473 121.223 0.002 0.000 2.191 138 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 138 L C 2.627 179.491 176.870 -0.010 0.000 1.103 138 L CA 1.246 56.075 54.840 -0.020 0.000 0.769 138 L CB -0.425 41.619 42.059 -0.025 0.000 0.908 138 L HN 0.304 nan 8.230 nan 0.000 0.438 139 Q N 0.070 119.869 119.800 -0.001 0.000 2.123 139 Q HA -0.175 4.165 4.340 -0.000 0.000 0.199 139 Q C 1.958 177.961 176.000 0.005 0.000 0.966 139 Q CA 1.195 57.000 55.803 0.004 0.000 0.845 139 Q CB 0.266 29.007 28.738 0.005 0.000 0.907 139 Q HN 0.526 nan 8.270 nan 0.000 0.439 140 E N 0.007 120.210 120.200 0.005 0.000 2.051 140 E HA -0.116 4.234 4.350 -0.000 0.000 0.189 140 E C 1.700 178.298 176.600 -0.003 0.000 0.979 140 E CA 0.960 57.362 56.400 0.004 0.000 0.803 140 E CB -0.059 29.647 29.700 0.009 0.000 0.761 140 E HN 0.416 nan 8.360 nan 0.000 0.451 141 N N 1.058 119.753 118.700 -0.008 0.000 2.137 141 N HA -0.185 4.555 4.740 -0.000 0.000 0.190 141 N C 1.238 176.734 175.510 -0.024 0.000 1.017 141 N CA 1.174 54.210 53.050 -0.023 0.000 0.859 141 N CB -0.040 38.422 38.487 -0.042 0.000 1.002 141 N HN 0.070 nan 8.380 nan 0.000 0.428 142 D N -0.480 119.912 120.400 -0.012 0.000 2.311 142 D HA -0.083 4.557 4.640 -0.000 0.000 0.212 142 D C 1.592 177.908 176.300 0.026 0.000 0.972 142 D CA 1.005 55.008 54.000 0.005 0.000 0.887 142 D CB -0.259 40.554 40.800 0.020 0.000 0.915 142 D HN 0.420 nan 8.370 nan 0.000 0.497 143 T N -1.856 112.701 114.554 0.005 0.000 3.054 143 T HA -0.034 4.316 4.350 -0.000 0.000 0.259 143 T C 1.256 175.934 174.700 -0.037 0.000 1.092 143 T CA 0.031 62.125 62.100 -0.010 0.000 1.121 143 T CB 0.085 68.945 68.868 -0.013 0.000 0.912 143 T HN -0.013 nan 8.240 nan 0.000 0.489 144 S N 1.965 117.646 115.700 -0.031 0.000 2.700 144 S HA 0.241 4.710 4.470 -0.000 0.000 0.321 144 S C 1.399 175.955 174.600 -0.073 0.000 1.161 144 S CA -0.520 57.653 58.200 -0.045 0.000 1.078 144 S CB -0.470 62.712 63.200 -0.030 0.000 1.302 144 S HN 0.291 nan 8.310 nan 0.000 0.540 145 M N 3.456 122.938 119.600 -0.197 0.000 2.108 145 M HA -0.204 4.276 4.480 -0.000 0.000 0.257 145 M C 2.512 178.664 176.300 -0.246 0.000 1.071 145 M CA 1.782 56.842 55.300 -0.401 0.000 1.093 145 M CB -0.355 31.581 32.600 -1.107 0.000 1.345 145 M HN 0.715 nan 8.290 nan 0.000 0.403 146 R N 0.650 121.118 120.500 -0.053 0.000 2.070 146 R HA -0.186 4.154 4.340 -0.000 0.000 0.233 146 R C 1.453 177.804 176.300 0.086 0.000 1.137 146 R CA 2.334 58.566 56.100 0.220 0.000 0.945 146 R CB -0.362 30.049 30.300 0.183 0.000 0.845 146 R HN 0.288 nan 8.270 nan 0.000 0.430 147 D N 0.114 120.511 120.400 -0.005 0.000 2.104 147 D HA -0.146 4.494 4.640 -0.000 0.000 0.194 147 D C 1.986 178.255 176.300 -0.051 0.000 0.994 147 D CA 1.355 55.333 54.000 -0.038 0.000 0.830 147 D CB -0.244 40.522 40.800 -0.057 0.000 0.959 147 D HN 0.065 nan 8.370 nan 0.000 0.452 148 V N 0.677 120.531 119.914 -0.099 0.000 2.220 148 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 148 V C 2.646 178.521 176.094 -0.365 0.000 1.049 148 V CA 1.786 63.897 62.300 -0.314 0.000 1.003 148 V CB -0.740 30.868 31.823 -0.359 0.000 0.634 148 V HN 0.103 nan 8.190 nan 0.000 0.444 149 V N -1.382 118.471 119.914 -0.102 0.000 2.453 149 V HA -0.288 3.832 4.120 -0.000 0.000 0.252 149 V C 2.177 178.266 176.094 -0.008 0.000 1.068 149 V CA 2.108 64.408 62.300 -0.000 0.000 1.070 149 V CB -1.120 30.807 31.823 0.172 0.000 0.664 149 V HN 0.417 nan 8.190 nan 0.000 0.461 150 F N 0.660 120.555 119.950 -0.092 0.000 2.293 150 F HA 0.045 4.572 4.527 -0.000 0.000 0.297 150 F C 2.361 178.232 175.800 0.119 0.000 1.089 150 F CA 1.024 59.011 58.000 -0.021 0.000 1.377 150 F CB -0.450 38.494 39.000 -0.093 0.000 1.051 150 F HN 0.136 nan 8.300 nan 0.000 0.511 151 N N -0.694 118.105 118.700 0.164 0.000 2.188 151 N HA -0.185 4.555 4.740 -0.000 0.000 0.184 151 N C 1.933 177.585 175.510 0.237 0.000 1.018 151 N CA 1.223 54.356 53.050 0.138 0.000 0.858 151 N CB -0.588 37.900 38.487 0.002 0.000 0.989 151 N HN 0.380 nan 8.380 nan 0.000 0.426 152 Y N 0.292 120.619 120.300 0.045 0.000 2.242 152 Y HA -0.146 4.404 4.550 -0.000 0.000 0.291 152 Y C 2.291 178.175 175.900 -0.027 0.000 1.137 152 Y CA 0.057 58.153 58.100 -0.007 0.000 1.181 152 Y CB 0.001 38.439 38.460 -0.036 0.000 0.989 152 Y HN 0.014 nan 8.280 nan 0.000 0.527 153 L N -0.166 121.126 121.223 0.116 0.000 2.017 153 L HA -0.228 4.111 4.340 -0.000 0.000 0.208 153 L C 1.995 178.812 176.870 -0.088 0.000 1.073 153 L CA 1.946 56.756 54.840 -0.050 0.000 0.745 153 L CB -0.787 41.158 42.059 -0.189 0.000 0.894 153 L HN 0.111 nan 8.230 nan 0.000 0.432 154 H N -0.540 118.541 119.070 0.017 0.000 2.290 154 H HA -0.107 4.449 4.556 -0.000 0.000 0.298 154 H C 2.230 177.595 175.328 0.061 0.000 1.087 154 H CA 2.023 58.122 56.048 0.084 0.000 1.291 154 H CB -0.383 29.500 29.762 0.202 0.000 1.369 154 H HN 0.524 nan 8.280 nan 0.000 0.492 155 A N -0.828 122.122 122.820 0.216 0.000 1.927 155 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 155 A C 2.440 180.030 177.584 0.010 0.000 1.185 155 A CA 2.536 54.646 52.037 0.120 0.000 0.639 155 A CB -1.031 18.043 19.000 0.123 0.000 0.820 155 A HN 0.498 nan 8.150 nan 0.000 0.451 156 T N -1.842 112.672 114.554 -0.067 0.000 3.044 156 T HA 0.337 4.687 4.350 -0.000 0.000 0.255 156 T C 1.954 176.480 174.700 -0.290 0.000 1.073 156 T CA 1.161 63.167 62.100 -0.157 0.000 1.125 156 T CB -0.323 68.447 68.868 -0.163 0.000 0.908 156 T HN 0.520 nan 8.240 nan 0.000 0.480 157 A N 0.593 123.160 122.820 -0.422 0.000 1.933 157 A HA 0.093 4.413 4.320 -0.000 0.000 0.218 157 A C 1.175 178.297 177.584 -0.770 0.000 1.175 157 A CA 1.212 52.746 52.037 -0.838 0.000 0.628 157 A CB -0.592 17.806 19.000 -1.004 0.000 0.814 157 A HN 0.540 nan 8.150 nan 0.000 0.444 158 F N 0.629 120.495 119.950 -0.139 0.000 2.750 158 F HA 0.249 4.776 4.527 -0.000 0.000 0.297 158 F C 0.528 176.291 175.800 -0.063 0.000 1.138 158 F CA -0.949 57.011 58.000 -0.066 0.000 1.346 158 F CB -0.646 38.355 39.000 0.002 0.000 0.965 158 F HN 0.212 nan 8.300 nan 0.000 0.514 159 Q N 0.869 120.676 119.800 0.012 0.000 3.163 159 Q HA 0.108 4.448 4.340 -0.000 0.000 0.351 159 Q C 1.409 177.422 176.000 0.022 0.000 1.102 159 Q CA 1.294 57.091 55.803 -0.010 0.000 1.201 159 Q CB -0.320 28.376 28.738 -0.070 0.000 0.958 159 Q HN 0.780 nan 8.270 nan 0.000 0.419 160 G N 1.718 110.535 108.800 0.029 0.000 2.313 160 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.215 160 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.215 160 G C 0.388 175.304 174.900 0.026 0.000 1.023 160 G CA 0.058 45.171 45.100 0.022 0.000 0.626 160 G HN 0.743 nan 8.290 nan 0.000 0.503 161 T N -0.209 114.373 114.554 0.046 0.000 2.754 161 T HA 0.576 4.926 4.350 -0.000 0.000 0.286 161 T C -0.760 173.929 174.700 -0.018 0.000 0.997 161 T CA -0.256 61.846 62.100 0.003 0.000 0.982 161 T CB 1.835 70.691 68.868 -0.021 0.000 1.027 161 T HN 0.010 nan 8.240 nan 0.000 0.529 162 P HA 0.079 nan 4.420 nan 0.000 0.220 162 P C 1.647 178.891 177.300 -0.092 0.000 1.152 162 P CA 0.042 63.103 63.100 -0.064 0.000 0.812 162 P CB -0.079 31.567 31.700 -0.090 0.000 0.792 163 L N -0.018 121.087 121.223 -0.198 0.000 2.261 163 L HA -0.123 4.217 4.340 -0.000 0.000 0.216 163 L C 2.151 179.023 176.870 0.003 0.000 1.114 163 L CA 1.460 56.112 54.840 -0.313 0.000 0.777 163 L CB -1.584 39.962 42.059 -0.855 0.000 0.910 163 L HN -0.092 nan 8.230 nan 0.000 0.440 164 A N -1.574 121.314 122.820 0.113 0.000 2.067 164 A HA -0.131 4.188 4.320 -0.000 0.000 0.219 164 A C 1.283 178.944 177.584 0.129 0.000 1.158 164 A CA 0.512 52.676 52.037 0.212 0.000 0.661 164 A CB -0.440 18.646 19.000 0.144 0.000 0.801 164 A HN 0.565 nan 8.150 nan 0.000 0.452 165 Q N 0.502 120.335 119.800 0.054 0.000 2.368 165 Q HA 0.407 4.747 4.340 -0.000 0.000 0.237 165 Q C 0.381 176.381 176.000 -0.000 0.000 0.987 165 Q CA 0.040 55.858 55.803 0.026 0.000 0.896 165 Q CB 0.755 29.498 28.738 0.009 0.000 1.241 165 Q HN 0.525 nan 8.270 nan 0.000 0.485 166 S N -0.494 115.198 115.700 -0.013 0.000 2.693 166 S HA 0.236 4.705 4.470 -0.000 0.000 0.276 166 S C 0.805 175.363 174.600 -0.071 0.000 1.192 166 S CA -0.878 57.290 58.200 -0.054 0.000 0.994 166 S CB 1.094 64.263 63.200 -0.053 0.000 1.012 166 S HN 0.421 nan 8.310 nan 0.000 0.550 167 V N 1.374 121.221 119.914 -0.111 0.000 2.548 167 V HA -0.047 4.073 4.120 -0.000 0.000 0.249 167 V C 1.986 177.978 176.094 -0.170 0.000 1.055 167 V CA 1.913 64.150 62.300 -0.106 0.000 1.065 167 V CB -1.015 30.753 31.823 -0.091 0.000 0.681 167 V HN 0.903 nan 8.190 nan 0.000 0.462 168 E N -0.146 119.858 120.200 -0.327 0.000 2.447 168 E HA 0.376 4.726 4.350 -0.000 0.000 0.195 168 E C 1.072 177.618 176.600 -0.090 0.000 1.028 168 E CA 0.636 56.815 56.400 -0.368 0.000 0.876 168 E CB 0.102 29.425 29.700 -0.629 0.000 0.885 168 E HN 0.545 nan 8.360 nan 0.000 0.500 169 G N 1.424 110.183 108.800 -0.067 0.000 2.782 169 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.228 169 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.228 169 G C -2.665 172.225 174.900 -0.017 0.000 1.372 169 G CA -0.632 44.457 45.100 -0.017 0.000 0.862 169 G HN 0.082 nan 8.290 nan 0.000 0.547 170 P HA 0.411 nan 4.420 nan 0.000 0.284 170 P C 1.115 178.420 177.300 0.008 0.000 1.258 170 P CA 0.192 63.294 63.100 0.002 0.000 0.824 170 P CB 1.393 33.097 31.700 0.007 0.000 1.038 171 S N 0.967 116.670 115.700 0.005 0.000 2.389 171 S HA -0.310 4.160 4.470 -0.000 0.000 0.231 171 S C 1.482 176.095 174.600 0.022 0.000 1.052 171 S CA 1.788 59.993 58.200 0.009 0.000 1.053 171 S CB -1.193 62.011 63.200 0.006 0.000 0.886 171 S HN 0.454 nan 8.310 nan 0.000 0.456 172 E N 2.090 122.302 120.200 0.019 0.000 2.065 172 E HA -0.166 4.184 4.350 -0.000 0.000 0.201 172 E C 1.914 178.532 176.600 0.031 0.000 1.016 172 E CA 1.894 58.306 56.400 0.021 0.000 0.818 172 E CB -0.749 28.959 29.700 0.014 0.000 0.749 172 E HN 0.791 nan 8.360 nan 0.000 0.453 173 N N -0.375 118.347 118.700 0.036 0.000 2.188 173 N HA -0.095 4.644 4.740 -0.000 0.000 0.184 173 N C 1.715 177.281 175.510 0.093 0.000 1.018 173 N CA 0.849 53.927 53.050 0.047 0.000 0.858 173 N CB 0.016 38.529 38.487 0.042 0.000 0.989 173 N HN -0.061 nan 8.380 nan 0.000 0.426 174 V N 2.339 122.323 119.914 0.116 0.000 2.490 174 V HA -0.210 3.910 4.120 -0.000 0.000 0.250 174 V C 2.347 178.559 176.094 0.197 0.000 1.061 174 V CA 1.647 64.066 62.300 0.197 0.000 1.064 174 V CB -0.505 31.357 31.823 0.066 0.000 0.670 174 V HN 0.433 nan 8.190 nan 0.000 0.461 175 R N 1.427 121.987 120.500 0.100 0.000 2.140 175 R HA -0.053 4.287 4.340 -0.000 0.000 0.213 175 R C 2.135 178.473 176.300 0.063 0.000 1.059 175 R CA 1.239 57.388 56.100 0.081 0.000 1.000 175 R CB -0.401 29.926 30.300 0.044 0.000 0.910 175 R HN 0.583 nan 8.270 nan 0.000 0.455 176 K N 0.878 121.304 120.400 0.044 0.000 2.284 176 K HA 0.120 4.440 4.320 -0.000 0.000 0.198 176 K C 0.522 177.110 176.600 -0.020 0.000 1.048 176 K CA -0.158 56.136 56.287 0.011 0.000 0.987 176 K CB -0.044 32.460 32.500 0.006 0.000 0.800 176 K HN -0.003 nan 8.250 nan 0.000 0.486 177 L N 3.536 124.741 121.223 -0.030 0.000 2.653 177 L HA -0.102 4.238 4.340 -0.000 0.000 0.288 177 L C 0.242 176.983 176.870 -0.216 0.000 1.243 177 L CA 0.290 55.054 54.840 -0.126 0.000 0.906 177 L CB 0.431 42.387 42.059 -0.173 0.000 1.154 177 L HN 0.464 nan 8.230 nan 0.000 0.498 178 S N 3.753 119.339 115.700 -0.191 0.000 2.689 178 S HA 0.445 4.915 4.470 -0.000 0.000 0.306 178 S C 0.866 175.343 174.600 -0.205 0.000 1.104 178 S CA -0.829 57.261 58.200 -0.182 0.000 0.973 178 S CB 1.698 64.837 63.200 -0.101 0.000 1.121 178 S HN 0.690 nan 8.310 nan 0.000 0.523 179 R N 0.425 120.823 120.500 -0.169 0.000 2.103 179 R HA -0.148 4.192 4.340 -0.000 0.000 0.242 179 R C 2.234 178.473 176.300 -0.103 0.000 1.142 179 R CA 1.856 57.870 56.100 -0.145 0.000 0.960 179 R CB -1.163 29.078 30.300 -0.097 0.000 0.858 179 R HN 0.840 nan 8.270 nan 0.000 0.439 180 A N 1.275 124.049 122.820 -0.077 0.000 1.908 180 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 180 A C 1.737 179.295 177.584 -0.042 0.000 1.181 180 A CA 1.961 53.969 52.037 -0.049 0.000 0.627 180 A CB -0.633 18.344 19.000 -0.039 0.000 0.818 180 A HN 0.446 nan 8.150 nan 0.000 0.445 181 D N 0.042 120.406 120.400 -0.061 0.000 2.104 181 D HA -0.148 4.492 4.640 -0.000 0.000 0.194 181 D C 2.017 178.299 176.300 -0.031 0.000 0.994 181 D CA 1.403 55.376 54.000 -0.044 0.000 0.830 181 D CB -0.315 40.434 40.800 -0.085 0.000 0.959 181 D HN 0.492 nan 8.370 nan 0.000 0.452 182 L N 0.669 121.833 121.223 -0.098 0.000 1.937 182 L HA -0.169 4.171 4.340 -0.000 0.000 0.213 182 L C 2.627 179.493 176.870 -0.007 0.000 1.077 182 L CA 1.449 56.238 54.840 -0.086 0.000 0.758 182 L CB -1.340 40.618 42.059 -0.169 0.000 0.888 182 L HN -0.009 nan 8.230 nan 0.000 0.433 183 T N -0.576 113.958 114.554 -0.032 0.000 2.656 183 T HA -0.385 3.965 4.350 -0.000 0.000 0.262 183 T C 1.714 176.423 174.700 0.014 0.000 1.070 183 T CA 2.316 64.407 62.100 -0.015 0.000 1.160 183 T CB -0.507 68.347 68.868 -0.023 0.000 0.855 183 T HN 0.344 nan 8.240 nan 0.000 0.456 184 E N -0.549 119.668 120.200 0.027 0.000 2.049 184 E HA -0.180 4.170 4.350 -0.000 0.000 0.198 184 E C 1.963 178.611 176.600 0.080 0.000 1.007 184 E CA 1.487 57.912 56.400 0.043 0.000 0.809 184 E CB -0.267 29.459 29.700 0.044 0.000 0.749 184 E HN 0.696 nan 8.360 nan 0.000 0.450 185 Y N 0.684 120.991 120.300 0.011 0.000 2.181 185 Y HA -0.233 4.317 4.550 -0.000 0.000 0.288 185 Y C 1.854 177.796 175.900 0.070 0.000 1.146 185 Y CA 1.437 59.607 58.100 0.117 0.000 1.164 185 Y CB -0.228 38.278 38.460 0.077 0.000 0.982 185 Y HN -0.000 nan 8.280 nan 0.000 0.515 186 L N -0.375 120.883 121.223 0.059 0.000 1.970 186 L HA -0.308 4.032 4.340 -0.000 0.000 0.212 186 L C 2.611 179.431 176.870 -0.082 0.000 1.071 186 L CA 2.230 56.945 54.840 -0.208 0.000 0.751 186 L CB -0.909 41.049 42.059 -0.167 0.000 0.889 186 L HN 0.154 nan 8.230 nan 0.000 0.432 187 S N -0.894 114.805 115.700 -0.001 0.000 2.370 187 S HA -0.171 4.299 4.470 -0.000 0.000 0.226 187 S C 2.084 176.685 174.600 0.001 0.000 1.033 187 S CA 0.935 59.185 58.200 0.084 0.000 1.011 187 S CB -0.346 62.907 63.200 0.089 0.000 0.852 187 S HN 0.269 nan 8.310 nan 0.000 0.457 188 R N 0.773 121.181 120.500 -0.152 0.000 2.081 188 R HA -0.004 4.336 4.340 -0.000 0.000 0.235 188 R C 1.955 177.902 176.300 -0.589 0.000 1.131 188 R CA 1.456 57.320 56.100 -0.394 0.000 0.960 188 R CB -0.638 29.319 30.300 -0.572 0.000 0.856 188 R HN 0.626 nan 8.270 nan 0.000 0.436 189 H N -2.284 116.645 119.070 -0.235 0.000 2.460 189 H HA 0.103 4.659 4.556 -0.000 0.000 0.297 189 H C 0.441 175.774 175.328 0.009 0.000 1.023 189 H CA 0.015 55.933 56.048 -0.216 0.000 1.321 189 H CB -0.056 29.429 29.762 -0.461 0.000 1.455 189 H HN 0.183 nan 8.280 nan 0.000 0.539 190 Y N 3.778 124.042 120.300 -0.060 0.000 2.758 190 Y HA 0.045 4.595 4.550 -0.000 0.000 0.351 190 Y C 0.266 176.132 175.900 -0.056 0.000 1.214 190 Y CA -0.443 57.651 58.100 -0.010 0.000 1.983 190 Y CB -0.402 38.099 38.460 0.069 0.000 2.062 190 Y HN 0.047 nan 8.280 nan 0.000 0.416 191 K N -0.715 119.673 120.400 -0.020 0.000 2.427 191 K HA 0.681 5.001 4.320 -0.000 0.000 0.252 191 K C 0.473 177.015 176.600 -0.096 0.000 0.931 191 K CA -0.495 55.698 56.287 -0.156 0.000 0.793 191 K CB 1.950 34.156 32.500 -0.489 0.000 1.211 191 K HN 0.224 nan 8.250 nan 0.000 0.426 192 A N 3.525 126.316 122.820 -0.049 0.000 1.886 192 A HA -0.225 4.095 4.320 -0.000 0.000 0.240 192 A C -0.739 176.835 177.584 -0.018 0.000 1.875 192 A CA 2.285 54.320 52.037 -0.003 0.000 0.760 192 A CB -2.139 16.879 19.000 0.029 0.000 0.849 192 A HN 0.767 nan 8.150 nan 0.000 0.505 193 P HA -0.041 nan 4.420 nan 0.000 0.236 193 P C 0.844 178.131 177.300 -0.021 0.000 1.172 193 P CA 1.017 64.105 63.100 -0.021 0.000 0.759 193 P CB -0.020 31.666 31.700 -0.022 0.000 0.843 194 R N -1.209 119.269 120.500 -0.036 0.000 2.437 194 R HA 0.336 4.676 4.340 -0.000 0.000 0.257 194 R C 0.586 176.866 176.300 -0.034 0.000 0.927 194 R CA 0.121 56.197 56.100 -0.039 0.000 1.078 194 R CB 0.086 30.345 30.300 -0.069 0.000 1.161 194 R HN 0.305 nan 8.270 nan 0.000 0.529 195 M N -1.033 118.554 119.600 -0.021 0.000 2.457 195 M HA 0.534 5.014 4.480 -0.000 0.000 0.300 195 M C -0.934 175.369 176.300 0.005 0.000 1.141 195 M CA -1.164 54.131 55.300 -0.009 0.000 0.901 195 M CB 2.538 35.117 32.600 -0.036 0.000 1.687 195 M HN -0.366 nan 8.290 nan 0.000 0.449 196 V N 2.809 122.749 119.914 0.043 0.000 2.555 196 V HA 0.524 4.644 4.120 -0.000 0.000 0.302 196 V C -0.840 175.278 176.094 0.039 0.000 1.038 196 V CA -0.733 61.585 62.300 0.030 0.000 0.887 196 V CB 1.959 33.809 31.823 0.045 0.000 0.991 196 V HN 0.816 nan 8.190 nan 0.000 0.434 197 L N 4.386 125.574 121.223 -0.059 0.000 2.264 197 L HA 0.814 5.154 4.340 -0.000 0.000 0.289 197 L C 0.234 177.100 176.870 -0.006 0.000 1.044 197 L CA 0.322 55.114 54.840 -0.080 0.000 0.807 197 L CB 0.856 42.751 42.059 -0.273 0.000 1.192 197 L HN 0.856 nan 8.230 nan 0.000 0.425 198 A N 4.166 127.032 122.820 0.076 0.000 2.374 198 A HA 1.006 5.326 4.320 -0.000 0.000 0.317 198 A C -0.947 176.661 177.584 0.040 0.000 1.094 198 A CA 0.043 52.076 52.037 -0.006 0.000 0.765 198 A CB 1.630 20.504 19.000 -0.210 0.000 1.268 198 A HN 0.979 nan 8.150 nan 0.000 0.438 199 A N -0.099 122.723 122.820 0.003 0.000 2.602 199 A HA 1.025 5.345 4.320 -0.000 0.000 0.290 199 A C -0.679 176.908 177.584 0.005 0.000 1.114 199 A CA -0.123 51.931 52.037 0.028 0.000 0.683 199 A CB 1.244 20.266 19.000 0.037 0.000 1.281 199 A HN 2.680 nan 8.150 nan 0.000 0.416 200 A N -0.602 122.226 122.820 0.014 0.000 2.547 200 A HA 0.902 5.222 4.320 -0.000 0.000 0.298 200 A C -0.004 177.586 177.584 0.010 0.000 1.062 200 A CA 0.589 52.627 52.037 0.002 0.000 0.748 200 A CB 0.605 19.591 19.000 -0.023 0.000 1.288 200 A HN 2.855 nan 8.150 nan 0.000 0.396 201 G N 0.136 108.942 108.800 0.011 0.000 2.347 201 G HA2 0.520 4.480 3.960 -0.000 0.000 0.224 201 G HA3 0.520 4.480 3.960 -0.000 0.000 0.224 201 G C 0.158 175.067 174.900 0.014 0.000 1.318 201 G CA 0.159 45.266 45.100 0.011 0.000 1.016 201 G HN 1.879 nan 8.290 nan 0.000 0.469 202 G N 0.809 109.619 108.800 0.015 0.000 2.807 202 G HA2 0.699 4.659 3.960 -0.000 0.000 0.316 202 G HA3 0.699 4.659 3.960 -0.000 0.000 0.316 202 G C -0.255 174.657 174.900 0.020 0.000 0.900 202 G CA 0.366 45.476 45.100 0.016 0.000 1.499 202 G HN 1.387 nan 8.290 nan 0.000 0.484 203 L N -1.431 119.807 121.223 0.025 0.000 2.506 203 L HA 0.635 4.974 4.340 -0.000 0.000 0.257 203 L C -0.594 176.298 176.870 0.036 0.000 0.964 203 L CA -1.241 53.615 54.840 0.027 0.000 0.836 203 L CB 2.020 44.095 42.059 0.026 0.000 1.384 203 L HN 0.075 nan 8.230 nan 0.000 0.410 204 E N 0.158 120.379 120.200 0.035 0.000 2.259 204 E HA 0.107 4.457 4.350 -0.000 0.000 0.281 204 E C 0.194 176.834 176.600 0.067 0.000 1.027 204 E CA -0.313 56.118 56.400 0.051 0.000 0.838 204 E CB 1.323 31.046 29.700 0.039 0.000 1.066 204 E HN 0.725 nan 8.360 nan 0.000 0.401 205 H N 4.297 123.369 119.070 0.003 0.000 2.426 205 H HA -0.166 4.389 4.556 -0.000 0.000 0.298 205 H C 1.701 177.032 175.328 0.006 0.000 1.107 205 H CA 1.947 57.996 56.048 0.002 0.000 1.298 205 H CB 0.344 30.103 29.762 -0.004 0.000 1.377 205 H HN 0.441 nan 8.280 nan 0.000 0.519 206 R N -0.028 120.497 120.500 0.040 0.000 2.096 206 R HA -0.212 4.128 4.340 -0.000 0.000 0.240 206 R C 2.534 178.792 176.300 -0.069 0.000 1.139 206 R CA 2.111 58.205 56.100 -0.010 0.000 0.952 206 R CB -0.207 30.111 30.300 0.030 0.000 0.854 206 R HN 0.605 nan 8.270 nan 0.000 0.436 207 Q N 0.340 120.113 119.800 -0.045 0.000 2.061 207 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 207 Q C 2.313 178.277 176.000 -0.060 0.000 0.984 207 Q CA 1.325 57.109 55.803 -0.031 0.000 0.846 207 Q CB -0.221 28.513 28.738 -0.006 0.000 0.902 207 Q HN 0.376 nan 8.270 nan 0.000 0.421 208 L N 0.597 121.744 121.223 -0.125 0.000 1.978 208 L HA -0.284 4.056 4.340 -0.000 0.000 0.218 208 L C 2.460 179.242 176.870 -0.147 0.000 1.075 208 L CA 1.477 56.228 54.840 -0.148 0.000 0.767 208 L CB -0.590 41.322 42.059 -0.245 0.000 0.890 208 L HN 0.389 nan 8.230 nan 0.000 0.434 209 L N -0.419 120.661 121.223 -0.239 0.000 1.978 209 L HA -0.350 3.990 4.340 -0.000 0.000 0.218 209 L C 2.334 179.173 176.870 -0.051 0.000 1.075 209 L CA 1.934 56.690 54.840 -0.139 0.000 0.767 209 L CB -0.611 41.373 42.059 -0.124 0.000 0.890 209 L HN 0.372 nan 8.230 nan 0.000 0.434 210 D N -0.293 120.083 120.400 -0.040 0.000 2.133 210 D HA -0.224 4.416 4.640 -0.000 0.000 0.192 210 D C 2.239 178.545 176.300 0.010 0.000 1.001 210 D CA 1.421 55.414 54.000 -0.011 0.000 0.844 210 D CB -0.266 40.531 40.800 -0.005 0.000 0.944 210 D HN 0.304 nan 8.370 nan 0.000 0.447 211 L N 0.304 121.559 121.223 0.053 0.000 2.023 211 L HA -0.075 4.265 4.340 -0.000 0.000 0.205 211 L C 2.636 179.639 176.870 0.222 0.000 1.073 211 L CA 1.061 56.003 54.840 0.170 0.000 0.745 211 L CB -0.675 41.513 42.059 0.216 0.000 0.900 211 L HN -0.043 nan 8.230 nan 0.000 0.435 212 A N -0.396 122.497 122.820 0.121 0.000 1.903 212 A HA -0.290 4.030 4.320 -0.000 0.000 0.219 212 A C 2.318 180.007 177.584 0.175 0.000 1.191 212 A CA 1.875 53.968 52.037 0.094 0.000 0.638 212 A CB -0.591 18.370 19.000 -0.064 0.000 0.823 212 A HN 0.430 nan 8.150 nan 0.000 0.451 213 Q N -0.763 119.083 119.800 0.077 0.000 2.167 213 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 213 Q C 2.107 178.113 176.000 0.011 0.000 0.970 213 Q CA 1.771 57.604 55.803 0.051 0.000 0.855 213 Q CB -0.225 28.520 28.738 0.011 0.000 0.911 213 Q HN 0.813 nan 8.270 nan 0.000 0.438 214 K N -0.494 119.865 120.400 -0.068 0.000 2.057 214 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 214 K C 1.208 177.543 176.600 -0.442 0.000 1.050 214 K CA 1.159 57.248 56.287 -0.329 0.000 0.935 214 K CB 0.153 32.314 32.500 -0.565 0.000 0.715 214 K HN 0.332 nan 8.250 nan 0.000 0.439 215 H N -2.390 116.742 119.070 0.103 0.000 2.893 215 H HA 0.107 4.663 4.556 -0.000 0.000 0.270 215 H C 0.270 175.454 175.328 -0.239 0.000 1.095 215 H CA 0.036 56.050 56.048 -0.057 0.000 1.186 215 H CB 0.588 30.279 29.762 -0.118 0.000 1.562 215 H HN 0.130 nan 8.280 nan 0.000 0.536 216 F N 0.757 120.765 119.950 0.097 0.000 2.706 216 F HA 0.189 4.716 4.527 -0.000 0.000 0.313 216 F C 1.188 177.018 175.800 0.050 0.000 1.096 216 F CA -0.195 57.851 58.000 0.076 0.000 1.219 216 F CB 0.867 39.910 39.000 0.071 0.000 1.051 216 F HN -0.153 nan 8.300 nan 0.000 0.568 217 S N 0.624 116.418 115.700 0.156 0.000 2.443 217 S HA 0.465 4.935 4.470 -0.000 0.000 0.284 217 S C 0.783 175.426 174.600 0.071 0.000 1.206 217 S CA 0.807 59.064 58.200 0.096 0.000 1.074 217 S CB -0.154 63.075 63.200 0.049 0.000 0.963 217 S HN 0.691 nan 8.310 nan 0.000 0.501 218 G N 4.112 112.965 108.800 0.088 0.000 2.223 218 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.200 218 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.200 218 G C -0.106 174.869 174.900 0.124 0.000 1.061 218 G CA -0.112 45.036 45.100 0.080 0.000 0.790 218 G HN 0.580 nan 8.290 nan 0.000 0.498 219 L N -0.306 121.012 121.223 0.157 0.000 2.638 219 L HA 0.451 4.791 4.340 -0.000 0.000 0.205 219 L C 2.550 179.583 176.870 0.271 0.000 1.696 219 L CA 0.422 55.392 54.840 0.216 0.000 3.037 219 L CB -0.772 41.384 42.059 0.162 0.000 2.844 219 L HN 0.198 nan 8.230 nan 0.000 0.836 220 S N 0.278 116.062 115.700 0.140 0.000 2.512 220 S HA -0.163 4.307 4.470 -0.000 0.000 0.253 220 S C 1.677 176.370 174.600 0.155 0.000 0.984 220 S CA 1.172 59.438 58.200 0.109 0.000 0.962 220 S CB -0.858 62.322 63.200 -0.034 0.000 0.747 220 S HN 0.677 nan 8.310 nan 0.000 0.525 221 G N 0.605 109.485 108.800 0.134 0.000 2.764 221 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.219 221 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.219 221 G C 0.635 175.593 174.900 0.097 0.000 1.259 221 G CA 1.370 46.527 45.100 0.095 0.000 0.793 221 G HN 0.554 nan 8.290 nan 0.000 0.633 222 T N -0.053 114.562 114.554 0.103 0.000 3.149 222 T HA 0.582 4.932 4.350 -0.000 0.000 0.373 222 T C -0.964 173.806 174.700 0.116 0.000 1.364 222 T CA -0.338 61.808 62.100 0.076 0.000 1.110 222 T CB 0.469 69.352 68.868 0.026 0.000 1.127 222 T HN 0.410 nan 8.240 nan 0.000 0.576 223 Y N 1.648 121.953 120.300 0.008 0.000 1.958 223 Y HA 0.120 4.670 4.550 -0.000 0.000 0.166 223 Y C 0.511 176.413 175.900 0.003 0.000 1.756 223 Y CA -0.197 57.907 58.100 0.006 0.000 1.177 223 Y CB 0.115 38.582 38.460 0.011 0.000 3.445 223 Y HN 0.574 nan 8.280 nan 0.000 0.235 224 D N 1.033 121.597 120.400 0.274 0.000 3.852 224 D HA -0.365 4.274 4.640 -0.000 0.000 0.471 224 D C 0.455 176.816 176.300 0.101 0.000 0.586 224 D CA 2.041 56.082 54.000 0.068 0.000 1.045 224 D CB -1.207 39.595 40.800 0.003 0.000 0.302 224 D HN 0.783 nan 8.370 nan 0.000 0.246 225 E N -0.790 119.449 120.200 0.065 0.000 3.642 225 E HA -0.225 4.125 4.350 -0.000 0.000 0.245 225 E C -0.171 176.451 176.600 0.038 0.000 1.486 225 E CA 1.513 57.943 56.400 0.050 0.000 2.265 225 E CB -1.007 28.726 29.700 0.056 0.000 2.084 225 E HN 0.696 nan 8.360 nan 0.000 0.472 226 D N -0.240 120.180 120.400 0.034 0.000 2.368 226 D HA 0.310 4.950 4.640 -0.000 0.000 0.240 226 D C 0.319 176.634 176.300 0.025 0.000 1.169 226 D CA 1.486 55.501 54.000 0.025 0.000 0.906 226 D CB 0.839 41.651 40.800 0.020 0.000 1.187 226 D HN 0.840 nan 8.370 nan 0.000 0.435 227 A N 1.292 124.121 122.820 0.015 0.000 3.335 227 A HA -0.161 4.159 4.320 -0.000 0.000 0.228 227 A C -0.161 177.416 177.584 -0.011 0.000 1.322 227 A CA 0.458 52.499 52.037 0.006 0.000 1.050 227 A CB -1.772 17.235 19.000 0.010 0.000 1.126 227 A HN 0.274 nan 8.150 nan 0.000 0.793 228 V N 1.959 121.869 119.914 -0.007 0.000 2.257 228 V HA 0.469 4.588 4.120 -0.000 0.000 0.269 228 V C -1.583 174.517 176.094 0.009 0.000 1.040 228 V CA -0.726 61.562 62.300 -0.019 0.000 0.813 228 V CB 0.638 32.446 31.823 -0.025 0.000 1.065 228 V HN 0.514 nan 8.190 nan 0.000 0.457 229 P HA 0.545 nan 4.420 nan 0.000 0.279 229 P C 0.131 177.477 177.300 0.077 0.000 1.252 229 P CA -0.234 62.893 63.100 0.045 0.000 0.811 229 P CB 0.763 32.492 31.700 0.049 0.000 1.035 230 T N 0.181 114.774 114.554 0.064 0.000 2.849 230 T HA 0.364 4.714 4.350 -0.000 0.000 0.276 230 T C 0.176 174.905 174.700 0.049 0.000 0.971 230 T CA -0.678 61.465 62.100 0.072 0.000 0.949 230 T CB 0.359 69.257 68.868 0.050 0.000 1.093 230 T HN 0.208 nan 8.240 nan 0.000 0.545 231 L N 2.449 123.685 121.223 0.021 0.000 2.290 231 L HA 0.310 4.649 4.340 -0.000 0.000 0.284 231 L C 0.620 177.459 176.870 -0.052 0.000 1.078 231 L CA -0.512 54.283 54.840 -0.076 0.000 0.815 231 L CB 1.024 43.006 42.059 -0.129 0.000 1.162 231 L HN 0.802 nan 8.230 nan 0.000 0.435 232 S N 4.440 120.097 115.700 -0.072 0.000 2.523 232 S HA 0.439 4.909 4.470 -0.000 0.000 0.275 232 S C -2.320 172.248 174.600 -0.053 0.000 1.281 232 S CA -1.366 56.808 58.200 -0.044 0.000 1.050 232 S CB 0.859 64.037 63.200 -0.037 0.000 0.937 232 S HN 0.360 nan 8.310 nan 0.000 0.492 233 P HA 0.198 nan 4.420 nan 0.000 0.266 233 P C -0.922 176.366 177.300 -0.019 0.000 1.193 233 P CA -0.391 62.706 63.100 -0.005 0.000 0.770 233 P CB 0.184 31.898 31.700 0.024 0.000 0.836 234 C N 3.462 122.748 119.300 -0.024 0.000 2.319 234 C HA 0.380 4.840 4.460 -0.000 0.000 0.323 234 C C 0.572 175.622 174.990 0.099 0.000 1.277 234 C CA -0.691 58.304 59.018 -0.038 0.000 1.517 234 C CB 0.485 28.074 27.740 -0.251 0.000 2.206 234 C HN 0.535 nan 8.230 nan 0.000 0.486 235 R N 2.803 123.382 120.500 0.132 0.000 2.288 235 R HA 0.201 4.541 4.340 -0.000 0.000 0.330 235 R C -0.630 175.863 176.300 0.321 0.000 1.069 235 R CA -0.137 56.080 56.100 0.196 0.000 0.941 235 R CB 0.230 30.602 30.300 0.118 0.000 0.998 235 R HN 0.772 nan 8.270 nan 0.000 0.452 236 F N 3.439 123.517 119.950 0.212 0.000 2.429 236 F HA 0.107 4.634 4.527 -0.000 0.000 0.348 236 F C 0.602 176.432 175.800 0.050 0.000 1.109 236 F CA 0.590 58.686 58.000 0.160 0.000 1.232 236 F CB 1.398 40.470 39.000 0.120 0.000 1.157 236 F HN 0.503 nan 8.300 nan 0.000 0.564 237 T N 3.073 117.307 114.554 -0.533 0.000 3.026 237 T HA 0.238 4.588 4.350 -0.000 0.000 0.245 237 T C 0.471 174.970 174.700 -0.336 0.000 1.004 237 T CA 0.487 62.400 62.100 -0.311 0.000 1.069 237 T CB -0.209 68.522 68.868 -0.228 0.000 1.005 237 T HN 1.101 nan 8.240 nan 0.000 0.472 238 G N 2.453 110.857 108.800 -0.661 0.000 2.694 238 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.247 238 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.247 238 G C 0.047 174.822 174.900 -0.208 0.000 0.989 238 G CA 0.099 45.075 45.100 -0.207 0.000 1.252 238 G HN 0.809 nan 8.290 nan 0.000 0.483 239 S N 0.384 115.935 115.700 -0.249 0.000 3.629 239 S HA 0.884 5.354 4.470 -0.000 0.000 0.319 239 S C -0.450 174.026 174.600 -0.207 0.000 1.149 239 S CA 0.043 58.035 58.200 -0.347 0.000 1.099 239 S CB 2.231 65.266 63.200 -0.276 0.000 1.433 239 S HN 1.601 nan 8.310 nan 0.000 0.736 240 Q N -0.439 119.257 119.800 -0.174 0.000 2.479 240 Q HA 0.676 5.016 4.340 -0.000 0.000 0.276 240 Q C -2.343 173.615 176.000 -0.070 0.000 0.989 240 Q CA -0.683 55.103 55.803 -0.029 0.000 0.864 240 Q CB 2.111 30.895 28.738 0.077 0.000 1.444 240 Q HN 0.844 nan 8.270 nan 0.000 0.388 241 I N 2.834 123.381 120.570 -0.040 0.000 2.534 241 I HA 0.555 4.725 4.170 -0.000 0.000 0.286 241 I C -1.827 174.277 176.117 -0.022 0.000 1.094 241 I CA -0.511 60.731 61.300 -0.097 0.000 1.055 241 I CB 1.156 39.035 38.000 -0.203 0.000 1.225 241 I HN 0.776 nan 8.210 nan 0.000 0.435 242 C N 6.040 125.335 119.300 -0.007 0.000 2.316 242 C HA 0.368 4.828 4.460 -0.000 0.000 0.324 242 C C -0.060 174.995 174.990 0.108 0.000 1.226 242 C CA -0.481 58.592 59.018 0.090 0.000 1.450 242 C CB 0.173 27.969 27.740 0.094 0.000 2.123 242 C HN 0.747 nan 8.230 nan 0.000 0.454 243 H N 2.697 121.808 119.070 0.068 0.000 2.702 243 H HA 0.393 4.949 4.556 -0.000 0.000 0.252 243 H C 0.562 176.023 175.328 0.222 0.000 1.493 243 H CA -0.636 55.452 56.048 0.067 0.000 1.273 243 H CB 0.050 29.806 29.762 -0.011 0.000 1.537 243 H HN 0.631 nan 8.280 nan 0.000 0.547 244 R N 2.805 123.514 120.500 0.348 0.000 2.489 244 R HA 0.041 4.381 4.340 -0.000 0.000 0.287 244 R C -0.722 175.746 176.300 0.280 0.000 1.053 244 R CA 0.268 56.527 56.100 0.266 0.000 1.036 244 R CB 0.424 30.823 30.300 0.165 0.000 0.966 244 R HN 0.541 nan 8.270 nan 0.000 0.432 245 E N 3.795 124.116 120.200 0.200 0.000 2.829 245 E HA 0.094 4.444 4.350 -0.000 0.000 0.350 245 E C -0.896 175.732 176.600 0.047 0.000 1.119 245 E CA -0.289 56.196 56.400 0.140 0.000 0.764 245 E CB 0.386 30.182 29.700 0.160 0.000 1.576 245 E HN 0.675 nan 8.360 nan 0.000 0.379 246 D N 0.824 121.247 120.400 0.038 0.000 2.389 246 D HA -0.082 4.558 4.640 -0.000 0.000 0.221 246 D C 1.630 177.912 176.300 -0.031 0.000 0.974 246 D CA 1.201 55.196 54.000 -0.007 0.000 0.923 246 D CB 0.085 40.878 40.800 -0.012 0.000 0.892 246 D HN 0.579 nan 8.370 nan 0.000 0.518 247 G N -0.121 108.668 108.800 -0.018 0.000 2.448 247 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.218 247 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.218 247 G C 0.708 175.575 174.900 -0.055 0.000 1.135 247 G CA -0.087 44.996 45.100 -0.028 0.000 0.784 247 G HN 0.234 nan 8.290 nan 0.000 0.543 248 L N 1.338 122.509 121.223 -0.087 0.000 2.397 248 L HA 0.217 4.557 4.340 -0.000 0.000 0.271 248 L C -1.044 175.775 176.870 -0.085 0.000 1.148 248 L CA -1.469 53.293 54.840 -0.130 0.000 0.825 248 L CB 1.402 43.299 42.059 -0.270 0.000 1.117 248 L HN 0.012 nan 8.230 nan 0.000 0.456 249 P HA 0.115 nan 4.420 nan 0.000 0.245 249 P C -0.062 177.246 177.300 0.012 0.000 1.203 249 P CA 0.668 63.753 63.100 -0.025 0.000 0.792 249 P CB 0.820 32.510 31.700 -0.016 0.000 0.997 250 L N -0.674 120.558 121.223 0.015 0.000 2.393 250 L HA 0.698 5.038 4.340 -0.000 0.000 0.260 250 L C -0.401 176.529 176.870 0.101 0.000 1.002 250 L CA -1.365 53.521 54.840 0.076 0.000 0.818 250 L CB 2.320 44.437 42.059 0.097 0.000 1.369 250 L HN -0.255 nan 8.230 nan 0.000 0.412 251 A N 0.373 123.285 122.820 0.153 0.000 2.301 251 A HA 0.649 4.969 4.320 -0.000 0.000 0.312 251 A C -1.166 176.572 177.584 0.255 0.000 1.182 251 A CA -0.338 51.808 52.037 0.182 0.000 0.826 251 A CB 0.250 19.358 19.000 0.181 0.000 1.134 251 A HN 0.691 nan 8.150 nan 0.000 0.501 252 H N 0.461 119.562 119.070 0.052 0.000 2.488 252 H HA 0.573 5.129 4.556 -0.000 0.000 0.322 252 H C -0.443 174.905 175.328 0.033 0.000 1.078 252 H CA -0.295 55.816 56.048 0.105 0.000 1.260 252 H CB 1.409 31.294 29.762 0.205 0.000 1.425 252 H HN 0.337 nan 8.280 nan 0.000 0.471 253 V N 1.825 121.632 119.914 -0.179 0.000 2.735 253 V HA 0.782 4.902 4.120 -0.000 0.000 0.310 253 V C -0.470 175.472 176.094 -0.253 0.000 1.061 253 V CA -0.883 61.227 62.300 -0.316 0.000 0.913 253 V CB 1.987 33.351 31.823 -0.764 0.000 1.005 253 V HN 0.924 nan 8.190 nan 0.000 0.428 254 A N 5.014 127.779 122.820 -0.092 0.000 2.599 254 A HA 0.688 5.008 4.320 -0.000 0.000 0.281 254 A C -0.989 176.609 177.584 0.023 0.000 1.137 254 A CA -0.245 51.769 52.037 -0.039 0.000 0.767 254 A CB 0.633 19.463 19.000 -0.283 0.000 1.266 254 A HN 0.798 nan 8.150 nan 0.000 0.420 255 I N 2.113 122.771 120.570 0.146 0.000 2.488 255 I HA 0.787 4.956 4.170 -0.000 0.000 0.299 255 I C 0.050 176.330 176.117 0.273 0.000 0.984 255 I CA -0.307 61.124 61.300 0.219 0.000 1.250 255 I CB 1.704 39.879 38.000 0.292 0.000 1.389 255 I HN 0.799 nan 8.210 nan 0.000 0.488 256 A N 6.552 129.494 122.820 0.202 0.000 2.589 256 A HA 0.620 4.940 4.320 -0.000 0.000 0.296 256 A C -1.331 176.335 177.584 0.137 0.000 1.062 256 A CA -0.480 51.638 52.037 0.136 0.000 0.686 256 A CB 1.535 20.650 19.000 0.192 0.000 1.282 256 A HN 0.682 nan 8.150 nan 0.000 0.404 257 V N -0.768 119.106 119.914 -0.066 0.000 2.815 257 V HA 0.744 4.864 4.120 -0.000 0.000 0.314 257 V C 0.114 175.900 176.094 -0.514 0.000 1.064 257 V CA -0.705 61.475 62.300 -0.200 0.000 0.952 257 V CB 1.612 33.244 31.823 -0.319 0.000 1.020 257 V HN 1.047 nan 8.190 nan 0.000 0.439 258 E N 1.725 121.220 120.200 -1.174 0.000 2.415 258 E HA 0.438 4.788 4.350 -0.000 0.000 0.263 258 E C 0.209 176.513 176.600 -0.493 0.000 0.995 258 E CA 0.474 56.215 56.400 -1.099 0.000 0.915 258 E CB 0.710 29.539 29.700 -1.452 0.000 0.951 258 E HN 1.127 nan 8.360 nan 0.000 0.449 259 G N 4.350 112.951 108.800 -0.332 0.000 2.537 259 G HA2 0.523 4.483 3.960 -0.000 0.000 0.323 259 G HA3 0.523 4.483 3.960 -0.000 0.000 0.323 259 G C -2.668 172.099 174.900 -0.221 0.000 1.207 259 G CA -1.295 43.578 45.100 -0.377 0.000 0.976 259 G HN 0.454 nan 8.290 nan 0.000 0.487 260 P HA 0.315 nan 4.420 nan 0.000 0.278 260 P C 0.561 177.829 177.300 -0.055 0.000 1.258 260 P CA -0.128 62.910 63.100 -0.103 0.000 0.811 260 P CB 1.270 32.808 31.700 -0.270 0.000 1.063 261 G N -0.174 108.683 108.800 0.095 0.000 2.684 261 G HA2 0.028 3.988 3.960 -0.000 0.000 0.255 261 G HA3 0.028 3.988 3.960 -0.000 0.000 0.255 261 G C 0.206 175.212 174.900 0.176 0.000 1.219 261 G CA -0.573 44.593 45.100 0.110 0.000 0.901 261 G HN 0.464 nan 8.290 nan 0.000 0.548 262 W N 0.265 121.668 121.300 0.172 0.000 2.272 262 W HA -0.318 4.342 4.660 -0.000 0.000 0.344 262 W C 2.843 179.586 176.519 0.373 0.000 1.390 262 W CA 2.454 59.930 57.345 0.217 0.000 1.331 262 W CB -0.674 28.869 29.460 0.139 0.000 1.103 262 W HN 0.519 nan 8.180 nan 0.000 0.470 263 A N -1.692 121.492 122.820 0.607 0.000 2.168 263 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 263 A C 0.880 178.649 177.584 0.308 0.000 1.152 263 A CA 0.467 52.792 52.037 0.480 0.000 0.716 263 A CB -0.925 18.293 19.000 0.363 0.000 0.794 263 A HN 0.317 nan 8.150 nan 0.000 0.465 264 H N 0.561 119.757 119.070 0.211 0.000 3.034 264 H HA 0.064 4.620 4.556 -0.000 0.000 0.324 264 H C -1.629 173.769 175.328 0.117 0.000 1.015 264 H CA -1.031 55.099 56.048 0.137 0.000 1.429 264 H CB 1.067 30.894 29.762 0.108 0.000 1.429 264 H HN 0.073 nan 8.280 nan 0.000 0.585 265 P HA -0.110 nan 4.420 nan 0.000 0.221 265 P C 0.487 177.932 177.300 0.242 0.000 1.150 265 P CA 1.116 64.329 63.100 0.188 0.000 0.800 265 P CB 0.140 31.896 31.700 0.093 0.000 0.787 266 D N -1.876 118.750 120.400 0.377 0.000 2.346 266 D HA -0.057 4.583 4.640 -0.000 0.000 0.248 266 D C 1.058 177.365 176.300 0.013 0.000 1.173 266 D CA 0.170 54.278 54.000 0.180 0.000 0.878 266 D CB -1.093 39.833 40.800 0.211 0.000 0.919 266 D HN 0.044 nan 8.370 nan 0.000 0.513 267 N N -0.038 118.690 118.700 0.047 0.000 2.305 267 N HA -0.046 4.694 4.740 -0.000 0.000 0.179 267 N C 1.812 177.332 175.510 0.017 0.000 1.019 267 N CA 0.495 53.531 53.050 -0.023 0.000 0.869 267 N CB 0.152 38.659 38.487 0.033 0.000 1.000 267 N HN 0.112 nan 8.380 nan 0.000 0.431 268 V N 2.116 122.084 119.914 0.091 0.000 2.282 268 V HA -0.254 3.866 4.120 -0.000 0.000 0.249 268 V C 2.511 178.645 176.094 0.066 0.000 1.057 268 V CA 2.067 64.427 62.300 0.100 0.000 1.032 268 V CB -1.040 30.883 31.823 0.167 0.000 0.645 268 V HN 0.272 nan 8.190 nan 0.000 0.447 269 A N -0.570 122.289 122.820 0.065 0.000 1.902 269 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 269 A C 2.266 179.873 177.584 0.039 0.000 1.181 269 A CA 1.860 53.931 52.037 0.057 0.000 0.623 269 A CB -0.570 18.471 19.000 0.069 0.000 0.818 269 A HN 0.488 nan 8.150 nan 0.000 0.443 270 L N -0.882 120.337 121.223 -0.006 0.000 2.042 270 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 270 L C 2.961 179.838 176.870 0.012 0.000 1.076 270 L CA 1.342 56.161 54.840 -0.036 0.000 0.749 270 L CB -0.419 41.521 42.059 -0.198 0.000 0.893 270 L HN 0.424 nan 8.230 nan 0.000 0.432 271 Q N -0.598 119.204 119.800 0.004 0.000 2.084 271 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 271 Q C 2.335 178.363 176.000 0.046 0.000 0.978 271 Q CA 1.311 57.128 55.803 0.022 0.000 0.844 271 Q CB -0.451 28.289 28.738 0.002 0.000 0.898 271 Q HN 0.375 nan 8.270 nan 0.000 0.426 272 V N 1.182 121.124 119.914 0.047 0.000 2.287 272 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 272 V C 2.403 178.531 176.094 0.057 0.000 1.053 272 V CA 1.899 64.229 62.300 0.050 0.000 1.027 272 V CB -1.132 30.721 31.823 0.050 0.000 0.646 272 V HN 0.347 nan 8.190 nan 0.000 0.447 273 A N -0.273 122.588 122.820 0.069 0.000 1.940 273 A HA -0.299 4.021 4.320 -0.000 0.000 0.219 273 A C 2.071 179.713 177.584 0.095 0.000 1.176 273 A CA 2.378 54.465 52.037 0.084 0.000 0.631 273 A CB -0.884 18.188 19.000 0.119 0.000 0.814 273 A HN 0.700 nan 8.150 nan 0.000 0.446 274 N N -0.202 118.563 118.700 0.108 0.000 2.039 274 N HA -0.117 4.623 4.740 -0.000 0.000 0.193 274 N C 2.076 177.652 175.510 0.110 0.000 1.044 274 N CA 1.134 54.260 53.050 0.126 0.000 0.847 274 N CB -0.274 38.286 38.487 0.121 0.000 1.030 274 N HN 0.457 nan 8.380 nan 0.000 0.422 275 A N 1.504 124.377 122.820 0.087 0.000 1.940 275 A HA -0.215 4.105 4.320 -0.000 0.000 0.221 275 A C 2.086 179.696 177.584 0.042 0.000 1.190 275 A CA 1.413 53.489 52.037 0.065 0.000 0.647 275 A CB -0.968 18.061 19.000 0.049 0.000 0.821 275 A HN 0.310 nan 8.150 nan 0.000 0.457 276 I N -0.837 119.758 120.570 0.041 0.000 2.264 276 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 276 I C 2.263 178.393 176.117 0.022 0.000 1.111 276 I CA 1.528 62.843 61.300 0.025 0.000 1.382 276 I CB -0.353 37.660 38.000 0.022 0.000 1.060 276 I HN 0.323 nan 8.210 nan 0.000 0.418 277 I N -0.165 120.428 120.570 0.038 0.000 2.333 277 I HA 0.018 4.188 4.170 -0.000 0.000 0.246 277 I C 1.642 177.842 176.117 0.139 0.000 1.106 277 I CA 0.812 62.130 61.300 0.029 0.000 1.411 277 I CB -0.678 37.308 38.000 -0.023 0.000 1.082 277 I HN 0.443 nan 8.210 nan 0.000 0.420 278 G N 0.756 109.640 108.800 0.140 0.000 2.539 278 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.256 278 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.256 278 G C -0.266 174.768 174.900 0.223 0.000 1.233 278 G CA 0.422 45.563 45.100 0.067 0.000 0.936 278 G HN 0.672 nan 8.290 nan 0.000 0.571 279 H N -2.696 116.459 119.070 0.143 0.000 3.048 279 H HA 0.868 5.424 4.556 -0.000 0.000 0.296 279 H C -0.688 174.282 175.328 -0.596 0.000 1.508 279 H CA -0.700 55.211 56.048 -0.228 0.000 1.250 279 H CB 1.401 31.142 29.762 -0.035 0.000 1.896 279 H HN 1.599 nan 8.280 nan 0.000 0.604 280 Y N -0.447 119.329 120.300 -0.873 0.000 2.702 280 Y HA 0.444 4.994 4.550 -0.000 0.000 0.336 280 Y C -2.153 173.136 175.900 -1.019 0.000 1.203 280 Y CA -0.801 56.699 58.100 -1.000 0.000 1.072 280 Y CB 2.292 40.129 38.460 -1.038 0.000 1.327 280 Y HN 1.166 nan 8.280 nan 0.000 0.456 281 D N 0.457 119.481 120.400 -2.294 0.000 2.685 281 D HA 0.276 4.916 4.640 -0.000 0.000 0.236 281 D C -0.043 175.404 176.300 -1.422 0.000 1.233 281 D CA -0.198 52.970 54.000 -1.387 0.000 0.760 281 D CB 0.939 41.082 40.800 -1.095 0.000 1.410 281 D HN 0.765 nan 8.370 nan 0.000 0.439 282 C N 0.678 119.574 119.300 -0.673 0.000 2.522 282 C HA 0.195 4.655 4.460 -0.000 0.000 0.271 282 C C 1.840 176.705 174.990 -0.208 0.000 1.425 282 C CA 0.834 59.623 59.018 -0.381 0.000 1.751 282 C CB -1.843 25.819 27.740 -0.131 0.000 1.775 282 C HN 0.637 nan 8.230 nan 0.000 0.557 283 T N -4.186 110.260 114.554 -0.181 0.000 3.122 283 T HA 0.201 4.551 4.350 -0.000 0.000 0.250 283 T C 0.141 174.916 174.700 0.125 0.000 1.067 283 T CA -0.040 62.051 62.100 -0.013 0.000 0.966 283 T CB -0.543 68.328 68.868 0.006 0.000 1.002 283 T HN 0.452 nan 8.240 nan 0.000 0.542 284 Y N 2.184 122.365 120.300 -0.197 0.000 2.379 284 Y HA 0.543 5.093 4.550 -0.000 0.000 0.337 284 Y C 1.271 177.149 175.900 -0.035 0.000 1.238 284 Y CA -1.152 56.876 58.100 -0.120 0.000 1.405 284 Y CB 0.187 38.559 38.460 -0.148 0.000 1.310 284 Y HN 0.268 nan 8.280 nan 0.000 0.569 285 G N 0.115 108.980 108.800 0.108 0.000 2.348 285 G HA2 0.502 4.462 3.960 -0.000 0.000 0.312 285 G HA3 0.502 4.462 3.960 -0.000 0.000 0.312 285 G C -0.133 174.823 174.900 0.093 0.000 1.126 285 G CA -0.143 45.001 45.100 0.072 0.000 0.865 285 G HN 1.051 nan 8.290 nan 0.000 0.474 286 G N -0.071 108.786 108.800 0.095 0.000 3.399 286 G HA2 0.335 4.295 3.960 -0.000 0.000 0.685 286 G HA3 0.335 4.295 3.960 -0.000 0.000 0.685 286 G C 0.573 175.539 174.900 0.110 0.000 0.952 286 G CA -0.009 45.150 45.100 0.098 0.000 0.793 286 G HN 1.476 nan 8.290 nan 0.000 0.492 287 G N 1.349 110.161 108.800 0.020 0.000 2.495 287 G HA2 0.661 4.621 3.960 -0.000 0.000 0.219 287 G HA3 0.661 4.621 3.960 -0.000 0.000 0.219 287 G C 1.995 176.837 174.900 -0.096 0.000 1.875 287 G CA 1.619 46.729 45.100 0.016 0.000 0.757 287 G HN 2.009 nan 8.290 nan 0.000 0.682 288 A N 0.630 123.307 122.820 -0.238 0.000 1.985 288 A HA -0.222 4.098 4.320 -0.000 0.000 0.223 288 A C 1.940 179.380 177.584 -0.240 0.000 1.189 288 A CA 2.406 54.258 52.037 -0.309 0.000 0.658 288 A CB -1.073 17.646 19.000 -0.468 0.000 0.820 288 A HN 0.678 nan 8.150 nan 0.000 0.464 289 H N -1.307 117.774 119.070 0.018 0.000 2.539 289 H HA 0.394 4.950 4.556 -0.000 0.000 0.267 289 H C 0.172 175.512 175.328 0.018 0.000 0.982 289 H CA -0.544 55.513 56.048 0.014 0.000 1.146 289 H CB -0.131 29.639 29.762 0.012 0.000 1.382 289 H HN 0.356 nan 8.280 nan 0.000 0.577 290 L N 0.807 122.088 121.223 0.098 0.000 2.514 290 L HA -0.098 4.242 4.340 -0.000 0.000 0.280 290 L C 1.222 178.126 176.870 0.058 0.000 1.223 290 L CA -0.091 54.798 54.840 0.083 0.000 0.864 290 L CB 0.816 42.931 42.059 0.094 0.000 1.118 290 L HN 0.297 nan 8.230 nan 0.000 0.494 291 S N 0.816 116.542 115.700 0.044 0.000 2.345 291 S HA -0.142 4.328 4.470 -0.000 0.000 0.220 291 S C 0.988 175.597 174.600 0.016 0.000 1.031 291 S CA 0.903 59.118 58.200 0.026 0.000 0.996 291 S CB -0.086 63.123 63.200 0.015 0.000 0.882 291 S HN 0.757 nan 8.310 nan 0.000 0.445 292 S N 2.811 118.524 115.700 0.020 0.000 2.596 292 S HA 0.056 4.526 4.470 -0.000 0.000 0.298 292 S C -1.735 172.860 174.600 -0.007 0.000 1.255 292 S CA -1.304 56.905 58.200 0.015 0.000 1.083 292 S CB 0.587 63.820 63.200 0.055 0.000 0.837 292 S HN 0.000 nan 8.310 nan 0.000 0.499 293 P HA -0.132 nan 4.420 nan 0.000 0.216 293 P C 1.567 178.801 177.300 -0.109 0.000 1.153 293 P CA 0.490 63.549 63.100 -0.068 0.000 0.858 293 P CB 0.044 31.696 31.700 -0.081 0.000 0.789 294 L N 0.151 121.287 121.223 -0.145 0.000 1.961 294 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 294 L C 2.311 179.116 176.870 -0.109 0.000 1.072 294 L CA 2.324 57.017 54.840 -0.244 0.000 0.749 294 L CB -1.798 39.987 42.059 -0.457 0.000 0.889 294 L HN -0.081 nan 8.230 nan 0.000 0.432 295 A N -1.342 121.541 122.820 0.104 0.000 1.927 295 A HA -0.307 4.013 4.320 -0.000 0.000 0.220 295 A C 2.542 180.018 177.584 -0.180 0.000 1.185 295 A CA 2.527 54.617 52.037 0.088 0.000 0.639 295 A CB -1.332 17.768 19.000 0.167 0.000 0.820 295 A HN 0.627 nan 8.150 nan 0.000 0.451 296 S N -0.555 115.088 115.700 -0.096 0.000 2.335 296 S HA -0.120 4.350 4.470 -0.000 0.000 0.216 296 S C 1.938 176.443 174.600 -0.157 0.000 1.032 296 S CA 1.406 59.540 58.200 -0.111 0.000 1.000 296 S CB -0.522 62.642 63.200 -0.060 0.000 0.928 296 S HN 0.468 nan 8.310 nan 0.000 0.434 297 I N 1.818 122.304 120.570 -0.140 0.000 2.194 297 I HA -0.242 3.928 4.170 -0.000 0.000 0.246 297 I C 2.778 178.791 176.117 -0.174 0.000 1.093 297 I CA 1.192 62.410 61.300 -0.137 0.000 1.355 297 I CB -0.566 37.358 38.000 -0.127 0.000 1.046 297 I HN 0.438 nan 8.210 nan 0.000 0.413 298 A N 0.709 123.389 122.820 -0.233 0.000 1.851 298 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 298 A C 2.536 179.927 177.584 -0.321 0.000 1.195 298 A CA 2.229 54.096 52.037 -0.282 0.000 0.622 298 A CB -1.086 17.727 19.000 -0.311 0.000 0.831 298 A HN 0.450 nan 8.150 nan 0.000 0.444 299 A N -1.073 121.465 122.820 -0.470 0.000 1.972 299 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 299 A C 2.266 179.774 177.584 -0.127 0.000 1.169 299 A CA 2.351 54.208 52.037 -0.300 0.000 0.635 299 A CB -1.125 17.730 19.000 -0.241 0.000 0.810 299 A HN 0.536 nan 8.150 nan 0.000 0.446 300 T N -0.033 114.441 114.554 -0.133 0.000 2.851 300 T HA -0.038 4.312 4.350 -0.000 0.000 0.262 300 T C 1.427 176.081 174.700 -0.076 0.000 1.043 300 T CA 1.098 63.142 62.100 -0.093 0.000 1.140 300 T CB -0.247 68.566 68.868 -0.092 0.000 0.872 300 T HN 0.473 nan 8.240 nan 0.000 0.446 301 N N 1.060 119.707 118.700 -0.087 0.000 2.280 301 N HA 0.118 4.858 4.740 -0.000 0.000 0.192 301 N C -0.267 175.201 175.510 -0.069 0.000 1.109 301 N CA 0.093 53.099 53.050 -0.074 0.000 0.855 301 N CB 0.198 38.638 38.487 -0.079 0.000 0.974 301 N HN 0.414 nan 8.380 nan 0.000 0.482 302 K N 0.438 120.797 120.400 -0.068 0.000 3.096 302 K HA -0.139 4.181 4.320 -0.000 0.000 0.266 302 K C 0.506 177.072 176.600 -0.057 0.000 1.043 302 K CA 0.134 56.396 56.287 -0.042 0.000 0.758 302 K CB -1.805 30.683 32.500 -0.019 0.000 1.260 302 K HN 0.239 nan 8.250 nan 0.000 0.481 303 L N -0.833 120.333 121.223 -0.096 0.000 2.610 303 L HA 0.038 4.378 4.340 -0.000 0.000 0.232 303 L C 1.124 177.920 176.870 -0.124 0.000 1.149 303 L CA 0.356 55.120 54.840 -0.127 0.000 0.872 303 L CB -0.492 41.459 42.059 -0.181 0.000 0.992 303 L HN 0.654 nan 8.230 nan 0.000 0.447 304 C N -4.415 114.861 119.300 -0.039 0.000 3.165 304 C HA 0.283 4.743 4.460 -0.000 0.000 0.345 304 C C 0.521 175.574 174.990 0.105 0.000 1.367 304 C CA -0.752 58.282 59.018 0.028 0.000 1.205 304 C CB 1.841 29.602 27.740 0.035 0.000 1.447 304 C HN 0.122 nan 8.230 nan 0.000 0.451 305 Q N 1.005 120.859 119.800 0.091 0.000 2.350 305 Q HA 0.460 4.800 4.340 -0.000 0.000 0.225 305 Q C 0.391 176.384 176.000 -0.011 0.000 0.878 305 Q CA 1.316 57.148 55.803 0.048 0.000 0.935 305 Q CB 0.591 29.341 28.738 0.020 0.000 1.099 305 Q HN 1.759 nan 8.270 nan 0.000 0.527 306 S N -1.316 114.409 115.700 0.042 0.000 2.709 306 S HA 0.439 4.909 4.470 -0.000 0.000 0.305 306 S C -0.890 173.742 174.600 0.053 0.000 0.974 306 S CA -0.973 57.187 58.200 -0.067 0.000 0.837 306 S CB -0.618 62.473 63.200 -0.181 0.000 1.032 306 S HN 0.318 nan 8.310 nan 0.000 0.461 307 F N 0.811 120.798 119.950 0.062 0.000 2.691 307 F HA 0.980 5.507 4.527 -0.000 0.000 0.334 307 F C -1.198 174.689 175.800 0.144 0.000 1.107 307 F CA -1.061 56.988 58.000 0.082 0.000 0.991 307 F CB 1.410 40.477 39.000 0.111 0.000 1.400 307 F HN 0.884 nan 8.300 nan 0.000 0.503 308 Q N 0.019 120.181 119.800 0.603 0.000 2.593 308 Q HA 0.390 4.730 4.340 -0.000 0.000 0.242 308 Q C -1.349 175.026 176.000 0.625 0.000 0.944 308 Q CA -0.823 55.283 55.803 0.505 0.000 1.041 308 Q CB 0.863 29.793 28.738 0.319 0.000 1.588 308 Q HN 0.922 nan 8.270 nan 0.000 0.464 309 T N -0.147 114.738 114.554 0.552 0.000 2.788 309 T HA 0.837 5.187 4.350 -0.000 0.000 0.280 309 T C -0.015 174.981 174.700 0.493 0.000 0.984 309 T CA -0.072 62.288 62.100 0.433 0.000 0.972 309 T CB 0.431 69.481 68.868 0.304 0.000 1.039 309 T HN 0.925 nan 8.240 nan 0.000 0.530 310 F N -2.025 118.095 119.950 0.283 0.000 2.858 310 F HA 0.705 5.232 4.527 -0.000 0.000 0.319 310 F C -1.731 174.153 175.800 0.140 0.000 1.166 310 F CA -1.387 56.734 58.000 0.202 0.000 0.899 310 F CB 1.329 40.478 39.000 0.248 0.000 1.332 310 F HN 0.651 nan 8.300 nan 0.000 0.461 311 N N 1.336 120.224 118.700 0.313 0.000 2.653 311 N HA 0.456 5.196 4.740 -0.000 0.000 0.261 311 N C -2.006 173.552 175.510 0.080 0.000 1.216 311 N CA -0.261 52.847 53.050 0.097 0.000 0.784 311 N CB 0.973 39.424 38.487 -0.059 0.000 1.327 311 N HN 0.756 nan 8.380 nan 0.000 0.539 312 I N 2.289 122.964 120.570 0.176 0.000 2.352 312 I HA 0.267 4.437 4.170 -0.000 0.000 0.290 312 I C 0.007 175.873 176.117 -0.418 0.000 1.036 312 I CA -0.564 60.675 61.300 -0.100 0.000 1.336 312 I CB 0.582 38.613 38.000 0.052 0.000 1.407 312 I HN 0.372 nan 8.210 nan 0.000 0.497 313 C N 6.486 125.305 119.300 -0.802 0.000 2.330 313 C HA 0.545 5.005 4.460 -0.000 0.000 0.344 313 C C -0.092 174.093 174.990 -1.342 0.000 1.273 313 C CA -0.524 57.824 59.018 -1.118 0.000 1.879 313 C CB -0.395 26.426 27.740 -1.532 0.000 2.376 313 C HN 0.573 nan 8.230 nan 0.000 0.534 314 Y N 0.214 120.284 120.300 -0.384 0.000 2.634 314 Y HA 0.522 5.072 4.550 -0.000 0.000 0.340 314 Y C 1.209 177.273 175.900 0.273 0.000 1.058 314 Y CA -0.506 57.649 58.100 0.092 0.000 1.081 314 Y CB 1.221 39.741 38.460 0.100 0.000 1.295 314 Y HN 0.721 nan 8.280 nan 0.000 0.487 315 A N 0.563 123.762 122.820 0.633 0.000 1.906 315 A HA -0.299 4.021 4.320 -0.000 0.000 0.236 315 A C 1.053 178.832 177.584 0.325 0.000 1.793 315 A CA 2.816 55.117 52.037 0.440 0.000 0.813 315 A CB -0.730 18.402 19.000 0.220 0.000 0.841 315 A HN 0.846 nan 8.150 nan 0.000 0.491 316 D N -1.664 118.866 120.400 0.216 0.000 2.696 316 D HA 0.332 4.972 4.640 -0.000 0.000 0.269 316 D C 0.043 176.439 176.300 0.161 0.000 1.319 316 D CA 0.785 54.894 54.000 0.182 0.000 0.826 316 D CB 0.655 41.539 40.800 0.139 0.000 1.086 316 D HN 0.473 nan 8.370 nan 0.000 0.481 317 T N -1.679 112.980 114.554 0.176 0.000 2.658 317 T HA 0.611 4.961 4.350 -0.000 0.000 0.306 317 T C -1.362 173.462 174.700 0.206 0.000 1.544 317 T CA -0.186 62.021 62.100 0.178 0.000 0.991 317 T CB 1.623 70.636 68.868 0.241 0.000 1.774 317 T HN 0.164 nan 8.240 nan 0.000 0.479 318 G N 0.336 109.298 108.800 0.270 0.000 2.340 318 G HA2 0.478 4.438 3.960 -0.000 0.000 0.298 318 G HA3 0.478 4.438 3.960 -0.000 0.000 0.298 318 G C -2.198 172.817 174.900 0.192 0.000 1.498 318 G CA -0.781 44.471 45.100 0.254 0.000 0.847 318 G HN 0.769 nan 8.290 nan 0.000 0.594 319 L N 0.039 121.393 121.223 0.218 0.000 2.343 319 L HA 0.833 5.173 4.340 -0.000 0.000 0.275 319 L C -0.366 176.560 176.870 0.094 0.000 1.056 319 L CA -1.017 53.926 54.840 0.172 0.000 0.804 319 L CB 1.749 43.960 42.059 0.253 0.000 1.203 319 L HN 0.557 nan 8.230 nan 0.000 0.440 320 L N 2.094 123.248 121.223 -0.115 0.000 2.482 320 L HA 0.917 5.257 4.340 -0.000 0.000 0.269 320 L C -0.402 176.229 176.870 -0.397 0.000 0.967 320 L CA 0.383 55.019 54.840 -0.339 0.000 0.851 320 L CB 1.538 43.318 42.059 -0.466 0.000 1.242 320 L HN 0.702 nan 8.230 nan 0.000 0.404 321 G N 2.698 111.021 108.800 -0.795 0.000 2.485 321 G HA2 0.748 4.708 3.960 -0.000 0.000 0.182 321 G HA3 0.748 4.708 3.960 -0.000 0.000 0.182 321 G C -1.727 172.922 174.900 -0.417 0.000 1.172 321 G CA 0.107 45.009 45.100 -0.330 0.000 0.996 321 G HN 1.126 nan 8.290 nan 0.000 0.496 322 A N -1.280 121.630 122.820 0.150 0.000 2.552 322 A HA 0.907 5.227 4.320 -0.000 0.000 0.288 322 A C -1.225 176.767 177.584 0.680 0.000 1.193 322 A CA 0.225 52.523 52.037 0.434 0.000 0.713 322 A CB 1.755 20.919 19.000 0.274 0.000 1.305 322 A HN 2.270 nan 8.150 nan 0.000 0.424 323 H N -0.937 118.445 119.070 0.520 0.000 3.029 323 H HA 0.667 5.223 4.556 -0.000 0.000 0.358 323 H C -1.375 174.141 175.328 0.315 0.000 1.129 323 H CA -0.909 55.323 56.048 0.307 0.000 1.230 323 H CB 0.957 30.997 29.762 0.463 0.000 1.827 323 H HN 1.065 nan 8.280 nan 0.000 0.530 324 F N 2.170 121.952 119.950 -0.279 0.000 2.814 324 F HA 0.879 5.406 4.527 -0.000 0.000 0.353 324 F C -1.789 173.744 175.800 -0.445 0.000 1.177 324 F CA -1.242 56.557 58.000 -0.335 0.000 1.036 324 F CB 0.667 39.636 39.000 -0.053 0.000 1.455 324 F HN 0.393 nan 8.300 nan 0.000 0.520 325 V N 0.609 120.620 119.914 0.162 0.000 2.891 325 V HA 0.652 4.772 4.120 -0.000 0.000 0.304 325 V C -0.804 175.384 176.094 0.157 0.000 1.171 325 V CA -0.353 61.948 62.300 0.001 0.000 0.943 325 V CB 1.472 33.149 31.823 -0.243 0.000 1.037 325 V HN 1.457 nan 8.190 nan 0.000 0.427 326 C N 1.123 120.522 119.300 0.164 0.000 3.167 326 C HA 0.623 5.083 4.460 -0.000 0.000 0.348 326 C C -0.659 174.403 174.990 0.120 0.000 1.394 326 C CA -1.044 58.048 59.018 0.124 0.000 1.204 326 C CB 0.848 28.649 27.740 0.102 0.000 1.467 326 C HN 0.936 nan 8.230 nan 0.000 0.446 327 D N -0.341 120.110 120.400 0.084 0.000 2.400 327 D HA 0.251 4.891 4.640 -0.000 0.000 0.238 327 D C 1.457 177.827 176.300 0.115 0.000 1.157 327 D CA 0.849 54.910 54.000 0.101 0.000 0.889 327 D CB 0.626 41.456 40.800 0.049 0.000 1.199 327 D HN 0.870 nan 8.370 nan 0.000 0.436 328 H N 1.715 120.812 119.070 0.044 0.000 2.457 328 H HA -0.104 4.452 4.556 -0.000 0.000 0.297 328 H C 0.862 176.215 175.328 0.041 0.000 1.092 328 H CA 1.190 57.267 56.048 0.049 0.000 1.309 328 H CB 0.004 29.789 29.762 0.039 0.000 1.382 328 H HN 0.285 nan 8.280 nan 0.000 0.535 329 M N 0.689 120.011 119.600 -0.463 0.000 2.551 329 M HA 0.215 4.695 4.480 -0.000 0.000 0.252 329 M C 0.350 176.556 176.300 -0.158 0.000 1.219 329 M CA 0.213 55.301 55.300 -0.353 0.000 0.978 329 M CB 0.290 32.626 32.600 -0.439 0.000 1.533 329 M HN 0.273 nan 8.290 nan 0.000 0.474 330 S N -0.390 115.259 115.700 -0.085 0.000 2.819 330 S HA 0.341 4.811 4.470 -0.000 0.000 0.249 330 S C 1.519 176.078 174.600 -0.069 0.000 1.030 330 S CA -0.324 57.828 58.200 -0.080 0.000 1.052 330 S CB 0.555 63.705 63.200 -0.084 0.000 1.017 330 S HN 0.397 nan 8.310 nan 0.000 0.576 331 I N 1.115 121.694 120.570 0.014 0.000 2.439 331 I HA -0.104 4.066 4.170 -0.000 0.000 0.251 331 I C 2.335 178.478 176.117 0.044 0.000 1.139 331 I CA 0.965 62.325 61.300 0.100 0.000 1.438 331 I CB -0.255 37.874 38.000 0.214 0.000 1.085 331 I HN 0.297 nan 8.210 nan 0.000 0.427 332 D N 1.730 122.136 120.400 0.010 0.000 2.081 332 D HA -0.210 4.430 4.640 -0.000 0.000 0.194 332 D C 1.589 177.879 176.300 -0.016 0.000 0.986 332 D CA 1.704 55.707 54.000 0.005 0.000 0.837 332 D CB 0.034 40.820 40.800 -0.024 0.000 0.985 332 D HN 0.194 nan 8.370 nan 0.000 0.448 333 D N 0.299 120.663 120.400 -0.060 0.000 2.116 333 D HA -0.199 4.441 4.640 -0.000 0.000 0.193 333 D C 2.037 178.278 176.300 -0.097 0.000 0.998 333 D CA 0.891 54.862 54.000 -0.048 0.000 0.836 333 D CB -0.439 40.306 40.800 -0.092 0.000 0.951 333 D HN 0.218 nan 8.370 nan 0.000 0.449 334 M N -0.077 119.370 119.600 -0.256 0.000 2.149 334 M HA -0.148 4.332 4.480 -0.000 0.000 0.261 334 M C 2.014 178.004 176.300 -0.516 0.000 1.064 334 M CA 1.209 56.190 55.300 -0.533 0.000 1.102 334 M CB -0.287 31.729 32.600 -0.974 0.000 1.369 334 M HN 0.001 nan 8.290 nan 0.000 0.408 335 M N -1.011 118.430 119.600 -0.267 0.000 2.156 335 M HA -0.086 4.394 4.480 -0.000 0.000 0.264 335 M C 1.830 178.055 176.300 -0.125 0.000 1.067 335 M CA 1.553 56.795 55.300 -0.096 0.000 1.131 335 M CB -0.718 31.926 32.600 0.074 0.000 1.368 335 M HN 0.365 nan 8.290 nan 0.000 0.416 336 F N -0.033 119.808 119.950 -0.181 0.000 2.065 336 F HA -0.229 4.298 4.527 -0.000 0.000 0.298 336 F C 1.839 177.525 175.800 -0.189 0.000 1.112 336 F CA 2.191 60.101 58.000 -0.150 0.000 1.212 336 F CB -0.931 37.995 39.000 -0.124 0.000 0.975 336 F HN 0.010 nan 8.300 nan 0.000 0.476 337 V N 0.796 120.497 119.914 -0.355 0.000 2.261 337 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 337 V C 2.433 178.186 176.094 -0.567 0.000 1.047 337 V CA 1.845 63.855 62.300 -0.482 0.000 1.015 337 V CB -1.085 30.555 31.823 -0.306 0.000 0.642 337 V HN 0.531 nan 8.190 nan 0.000 0.446 338 L N 0.020 120.877 121.223 -0.610 0.000 2.043 338 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 338 L C 2.449 178.717 176.870 -1.003 0.000 1.075 338 L CA 2.028 56.373 54.840 -0.826 0.000 0.752 338 L CB -0.731 40.858 42.059 -0.783 0.000 0.891 338 L HN 0.331 nan 8.230 nan 0.000 0.432 339 Q N -0.339 119.031 119.800 -0.716 0.000 2.016 339 Q HA -0.106 4.234 4.340 -0.000 0.000 0.200 339 Q C 2.157 177.931 176.000 -0.377 0.000 0.978 339 Q CA 1.500 57.014 55.803 -0.481 0.000 0.833 339 Q CB -0.663 27.934 28.738 -0.234 0.000 0.895 339 Q HN 0.717 nan 8.270 nan 0.000 0.427 340 G N 0.909 109.455 108.800 -0.423 0.000 2.450 340 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.220 340 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.220 340 G C 1.421 176.215 174.900 -0.177 0.000 1.130 340 G CA 0.505 45.476 45.100 -0.215 0.000 0.760 340 G HN 0.198 nan 8.290 nan 0.000 0.557 341 Q N -0.408 119.186 119.800 -0.342 0.000 2.046 341 Q HA -0.083 4.257 4.340 -0.000 0.000 0.200 341 Q C 2.459 178.317 176.000 -0.237 0.000 0.975 341 Q CA 0.896 56.526 55.803 -0.290 0.000 0.836 341 Q CB -0.368 28.140 28.738 -0.383 0.000 0.896 341 Q HN 0.646 nan 8.270 nan 0.000 0.428 342 W N 0.852 121.905 121.300 -0.413 0.000 2.318 342 W HA -0.172 4.488 4.660 -0.000 0.000 0.313 342 W C 2.134 178.374 176.519 -0.464 0.000 1.221 342 W CA 0.937 57.950 57.345 -0.552 0.000 1.266 342 W CB -0.749 28.262 29.460 -0.749 0.000 1.150 342 W HN 0.222 nan 8.180 nan 0.000 0.496 343 M N -0.573 118.849 119.600 -0.296 0.000 2.117 343 M HA -0.159 4.321 4.480 -0.000 0.000 0.262 343 M C 2.081 178.091 176.300 -0.483 0.000 1.065 343 M CA 1.394 56.293 55.300 -0.669 0.000 1.114 343 M CB -1.599 29.991 32.600 -1.683 0.000 1.361 343 M HN 0.053 nan 8.290 nan 0.000 0.408 344 R N 0.845 121.248 120.500 -0.163 0.000 2.083 344 R HA -0.120 4.220 4.340 -0.000 0.000 0.237 344 R C 2.179 178.472 176.300 -0.011 0.000 1.137 344 R CA 1.290 57.465 56.100 0.124 0.000 0.951 344 R CB -0.269 30.117 30.300 0.143 0.000 0.851 344 R HN 0.357 nan 8.270 nan 0.000 0.434 345 L N -0.306 120.881 121.223 -0.059 0.000 2.191 345 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 345 L C 2.492 179.315 176.870 -0.079 0.000 1.103 345 L CA 0.898 55.711 54.840 -0.046 0.000 0.769 345 L CB -0.306 41.740 42.059 -0.020 0.000 0.908 345 L HN 0.435 nan 8.230 nan 0.000 0.438 346 C N -0.740 118.461 119.300 -0.164 0.000 2.492 346 C HA -0.080 4.380 4.460 -0.000 0.000 0.279 346 C C 2.917 177.670 174.990 -0.396 0.000 1.335 346 C CA 1.380 60.250 59.018 -0.247 0.000 1.734 346 C CB -0.463 27.085 27.740 -0.321 0.000 2.027 346 C HN 0.656 nan 8.230 nan 0.000 0.496 347 T N -1.980 112.323 114.554 -0.420 0.000 3.033 347 T HA 0.016 4.366 4.350 -0.000 0.000 0.248 347 T C 0.988 175.618 174.700 -0.116 0.000 1.040 347 T CA 1.199 63.019 62.100 -0.466 0.000 1.133 347 T CB -0.211 68.433 68.868 -0.372 0.000 0.895 347 T HN 0.470 nan 8.240 nan 0.000 0.465 348 S N 0.614 116.299 115.700 -0.025 0.000 2.694 348 S HA 0.709 5.179 4.470 -0.000 0.000 0.232 348 S C 0.152 174.763 174.600 0.018 0.000 1.017 348 S CA -0.587 57.628 58.200 0.025 0.000 1.139 348 S CB -0.069 63.171 63.200 0.068 0.000 1.247 348 S HN 0.696 nan 8.310 nan 0.000 0.452 349 A N 2.491 125.311 122.820 0.000 0.000 2.524 349 A HA 0.507 4.827 4.320 -0.000 0.000 0.250 349 A C 0.947 178.538 177.584 0.013 0.000 1.078 349 A CA 0.309 52.350 52.037 0.006 0.000 0.761 349 A CB -0.318 18.685 19.000 0.005 0.000 1.012 349 A HN 0.915 nan 8.150 nan 0.000 0.500 350 T N 0.098 114.660 114.554 0.013 0.000 2.882 350 T HA 0.320 4.670 4.350 -0.000 0.000 0.287 350 T C 0.867 175.575 174.700 0.014 0.000 1.014 350 T CA 0.063 62.171 62.100 0.014 0.000 1.049 350 T CB 1.105 69.980 68.868 0.011 0.000 1.001 350 T HN 0.586 nan 8.240 nan 0.000 0.525 351 E N 0.911 121.120 120.200 0.014 0.000 2.110 351 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 351 E C 2.270 178.878 176.600 0.013 0.000 0.988 351 E CA 1.564 57.973 56.400 0.014 0.000 0.804 351 E CB -0.608 29.100 29.700 0.014 0.000 0.745 351 E HN 0.715 nan 8.360 nan 0.000 0.458 352 S N -0.001 115.705 115.700 0.010 0.000 2.355 352 S HA -0.191 4.279 4.470 -0.000 0.000 0.222 352 S C 1.775 176.379 174.600 0.007 0.000 1.031 352 S CA 1.467 59.672 58.200 0.007 0.000 0.993 352 S CB -0.386 62.816 63.200 0.005 0.000 0.859 352 S HN 0.512 nan 8.310 nan 0.000 0.453 353 E N 0.475 120.680 120.200 0.008 0.000 2.153 353 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 353 E C 1.900 178.507 176.600 0.012 0.000 0.988 353 E CA 1.495 57.900 56.400 0.008 0.000 0.811 353 E CB -0.539 29.165 29.700 0.006 0.000 0.746 353 E HN 0.450 nan 8.360 nan 0.000 0.466 354 V N 1.392 121.315 119.914 0.015 0.000 2.594 354 V HA -0.217 3.903 4.120 -0.000 0.000 0.253 354 V C 2.298 178.404 176.094 0.020 0.000 1.069 354 V CA 1.396 63.709 62.300 0.021 0.000 1.082 354 V CB -0.513 31.325 31.823 0.024 0.000 0.680 354 V HN 0.245 nan 8.190 nan 0.000 0.469 355 L N 0.637 121.869 121.223 0.015 0.000 2.093 355 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 355 L C 2.505 179.378 176.870 0.005 0.000 1.085 355 L CA 1.988 56.834 54.840 0.011 0.000 0.755 355 L CB -0.832 41.231 42.059 0.007 0.000 0.904 355 L HN 0.237 nan 8.230 nan 0.000 0.435 356 R N -0.553 119.949 120.500 0.003 0.000 2.083 356 R HA -0.135 4.205 4.340 -0.000 0.000 0.237 356 R C 2.194 178.496 176.300 0.003 0.000 1.137 356 R CA 1.683 57.783 56.100 -0.001 0.000 0.951 356 R CB -0.929 29.370 30.300 -0.000 0.000 0.851 356 R HN 0.499 nan 8.270 nan 0.000 0.434 357 G N 0.702 109.510 108.800 0.012 0.000 2.422 357 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 357 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 357 G C 1.163 176.077 174.900 0.023 0.000 1.146 357 G CA 0.789 45.902 45.100 0.021 0.000 0.769 357 G HN 0.334 nan 8.290 nan 0.000 0.547 358 K N 0.333 120.747 120.400 0.023 0.000 2.057 358 K HA -0.049 4.271 4.320 -0.000 0.000 0.206 358 K C 2.265 178.873 176.600 0.014 0.000 1.050 358 K CA 1.241 57.546 56.287 0.030 0.000 0.935 358 K CB -0.276 32.244 32.500 0.034 0.000 0.715 358 K HN 0.337 nan 8.250 nan 0.000 0.439 359 N N 0.860 119.556 118.700 -0.006 0.000 2.244 359 N HA -0.089 4.651 4.740 -0.000 0.000 0.183 359 N C 1.799 177.293 175.510 -0.026 0.000 1.016 359 N CA 0.521 53.551 53.050 -0.034 0.000 0.866 359 N CB 0.025 38.488 38.487 -0.041 0.000 0.980 359 N HN 0.054 nan 8.380 nan 0.000 0.430 360 L N 0.159 121.379 121.223 -0.006 0.000 2.156 360 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 360 L C 2.033 178.912 176.870 0.015 0.000 1.095 360 L CA 0.406 55.249 54.840 0.005 0.000 0.770 360 L CB -0.084 41.983 42.059 0.013 0.000 0.914 360 L HN 0.249 nan 8.230 nan 0.000 0.439 361 L N -0.097 121.137 121.223 0.017 0.000 2.109 361 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 361 L C 2.597 179.479 176.870 0.020 0.000 1.086 361 L CA 1.611 56.462 54.840 0.018 0.000 0.760 361 L CB -0.438 41.636 42.059 0.025 0.000 0.910 361 L HN 0.072 nan 8.230 nan 0.000 0.437 362 R N -0.678 119.836 120.500 0.024 0.000 2.075 362 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 362 R C 2.079 178.398 176.300 0.031 0.000 1.126 362 R CA 1.362 57.489 56.100 0.045 0.000 0.963 362 R CB -0.540 29.760 30.300 -0.001 0.000 0.858 362 R HN 0.414 nan 8.270 nan 0.000 0.435 363 N N 0.630 119.327 118.700 -0.005 0.000 2.166 363 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 363 N C 1.634 177.161 175.510 0.029 0.000 1.019 363 N CA 1.507 54.558 53.050 0.002 0.000 0.856 363 N CB -0.079 38.401 38.487 -0.013 0.000 0.993 363 N HN 0.250 nan 8.380 nan 0.000 0.426 364 A N 1.197 124.035 122.820 0.030 0.000 1.872 364 A HA -0.058 4.262 4.320 -0.000 0.000 0.214 364 A C 2.222 179.834 177.584 0.047 0.000 1.187 364 A CA 0.697 52.757 52.037 0.038 0.000 0.614 364 A CB -0.750 18.264 19.000 0.023 0.000 0.826 364 A HN 0.206 nan 8.150 nan 0.000 0.442 365 L N 0.239 121.475 121.223 0.021 0.000 1.971 365 L HA -0.159 4.181 4.340 -0.000 0.000 0.215 365 L C 2.398 179.310 176.870 0.069 0.000 1.072 365 L CA 2.352 57.197 54.840 0.008 0.000 0.758 365 L CB -0.869 41.180 42.059 -0.016 0.000 0.889 365 L HN 0.159 nan 8.230 nan 0.000 0.433 366 V N -0.985 118.984 119.914 0.091 0.000 2.295 366 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 366 V C 2.772 178.909 176.094 0.073 0.000 1.049 366 V CA 1.920 64.281 62.300 0.101 0.000 1.024 366 V CB -0.748 31.161 31.823 0.143 0.000 0.648 366 V HN 0.659 nan 8.190 nan 0.000 0.447 367 S N -1.426 114.315 115.700 0.067 0.000 2.400 367 S HA -0.281 4.189 4.470 -0.000 0.000 0.232 367 S C 2.083 176.713 174.600 0.050 0.000 1.025 367 S CA 1.776 60.006 58.200 0.049 0.000 0.993 367 S CB -0.512 62.715 63.200 0.045 0.000 0.808 367 S HN 0.791 nan 8.310 nan 0.000 0.478 368 H N 0.256 119.322 119.070 -0.008 0.000 2.436 368 H HA 0.148 4.704 4.556 -0.000 0.000 0.294 368 H C 0.521 175.838 175.328 -0.018 0.000 1.048 368 H CA 0.821 56.858 56.048 -0.018 0.000 1.353 368 H CB -0.089 29.655 29.762 -0.029 0.000 1.414 368 H HN 0.339 nan 8.280 nan 0.000 0.536 369 L N 2.548 123.728 121.223 -0.070 0.000 2.727 369 L HA 0.092 4.432 4.340 -0.000 0.000 0.237 369 L C -0.554 176.260 176.870 -0.093 0.000 1.370 369 L CA -0.084 54.694 54.840 -0.104 0.000 1.248 369 L CB 0.029 42.091 42.059 0.005 0.000 1.556 369 L HN 0.041 nan 8.230 nan 0.000 0.420 370 D N 1.795 122.111 120.400 -0.140 0.000 2.446 370 D HA 0.591 5.231 4.640 -0.000 0.000 0.251 370 D C 0.033 176.275 176.300 -0.097 0.000 1.137 370 D CA 0.064 54.011 54.000 -0.087 0.000 0.890 370 D CB 1.306 42.069 40.800 -0.062 0.000 1.071 370 D HN 0.364 nan 8.370 nan 0.000 0.528 371 G N 1.689 110.443 108.800 -0.077 0.000 2.627 371 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.680 371 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.680 371 G C 1.020 175.877 174.900 -0.071 0.000 1.341 371 G CA -0.077 44.982 45.100 -0.068 0.000 0.835 371 G HN 0.344 nan 8.290 nan 0.000 0.643 372 T N -0.371 114.153 114.554 -0.049 0.000 2.536 372 T HA -0.278 4.072 4.350 -0.000 0.000 0.263 372 T C 2.403 177.068 174.700 -0.059 0.000 1.115 372 T CA 3.238 65.314 62.100 -0.040 0.000 1.180 372 T CB -1.268 67.590 68.868 -0.017 0.000 0.864 372 T HN 1.226 nan 8.240 nan 0.000 0.419 373 T N 3.521 118.038 114.554 -0.062 0.000 2.564 373 T HA -0.119 4.231 4.350 -0.000 0.000 0.264 373 T C -0.243 174.379 174.700 -0.130 0.000 1.100 373 T CA 2.256 64.297 62.100 -0.099 0.000 1.171 373 T CB -1.670 67.141 68.868 -0.096 0.000 0.863 373 T HN 0.431 nan 8.240 nan 0.000 0.430 374 P HA -0.006 nan 4.420 nan 0.000 0.218 374 P C 1.626 178.843 177.300 -0.138 0.000 1.148 374 P CA 0.571 63.561 63.100 -0.182 0.000 0.822 374 P CB -0.187 31.289 31.700 -0.373 0.000 0.784 375 V N -0.733 119.105 119.914 -0.126 0.000 2.379 375 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 375 V C 2.633 178.645 176.094 -0.137 0.000 1.044 375 V CA 1.881 64.122 62.300 -0.098 0.000 1.036 375 V CB -1.337 30.445 31.823 -0.069 0.000 0.664 375 V HN 0.251 nan 8.190 nan 0.000 0.453 376 C N 0.216 119.431 119.300 -0.143 0.000 2.413 376 C HA -0.176 4.283 4.460 -0.000 0.000 0.276 376 C C 2.730 177.442 174.990 -0.463 0.000 1.248 376 C CA 1.632 60.527 59.018 -0.204 0.000 1.742 376 C CB -0.906 26.784 27.740 -0.082 0.000 2.017 376 C HN 0.663 nan 8.230 nan 0.000 0.481 377 E N -0.200 119.789 120.200 -0.352 0.000 2.347 377 E HA -0.179 4.171 4.350 -0.000 0.000 0.196 377 E C 1.359 177.705 176.600 -0.423 0.000 1.008 377 E CA 1.179 57.313 56.400 -0.444 0.000 0.852 377 E CB -0.274 29.477 29.700 0.084 0.000 0.783 377 E HN 0.763 nan 8.360 nan 0.000 0.505 378 D N -0.237 120.006 120.400 -0.261 0.000 2.271 378 D HA 0.012 4.652 4.640 -0.000 0.000 0.206 378 D C 1.978 178.149 176.300 -0.215 0.000 0.967 378 D CA 0.360 54.265 54.000 -0.159 0.000 0.867 378 D CB 0.137 40.925 40.800 -0.020 0.000 0.960 378 D HN 0.159 nan 8.370 nan 0.000 0.509 379 I N 0.272 120.674 120.570 -0.280 0.000 2.113 379 I HA -0.106 4.064 4.170 -0.000 0.000 0.238 379 I C 2.479 178.381 176.117 -0.359 0.000 1.070 379 I CA 1.298 62.452 61.300 -0.243 0.000 1.332 379 I CB -0.823 37.042 38.000 -0.224 0.000 1.044 379 I HN 0.123 nan 8.210 nan 0.000 0.402 380 G N 0.591 108.986 108.800 -0.675 0.000 2.628 380 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.217 380 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.217 380 G C 1.788 176.334 174.900 -0.590 0.000 1.240 380 G CA 0.747 45.373 45.100 -0.790 0.000 0.792 380 G HN 0.215 nan 8.290 nan 0.000 0.593 381 R N 0.003 120.056 120.500 -0.746 0.000 2.112 381 R HA -0.127 4.213 4.340 -0.000 0.000 0.242 381 R C 2.996 179.017 176.300 -0.466 0.000 1.137 381 R CA 1.837 57.619 56.100 -0.530 0.000 0.944 381 R CB -0.770 29.275 30.300 -0.424 0.000 0.857 381 R HN 0.375 nan 8.270 nan 0.000 0.435 382 S N 0.830 116.337 115.700 -0.322 0.000 2.372 382 S HA -0.170 4.300 4.470 -0.000 0.000 0.227 382 S C 1.966 176.486 174.600 -0.134 0.000 1.044 382 S CA 1.431 59.532 58.200 -0.165 0.000 1.050 382 S CB -0.225 63.029 63.200 0.089 0.000 0.901 382 S HN 0.244 nan 8.310 nan 0.000 0.447 383 L N 0.922 122.066 121.223 -0.131 0.000 2.083 383 L HA -0.090 4.250 4.340 -0.000 0.000 0.209 383 L C 2.228 179.044 176.870 -0.091 0.000 1.083 383 L CA 0.994 55.787 54.840 -0.078 0.000 0.752 383 L CB -0.396 41.618 42.059 -0.074 0.000 0.899 383 L HN 0.310 nan 8.230 nan 0.000 0.433 384 L N -0.824 120.309 121.223 -0.150 0.000 2.141 384 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 384 L C 2.409 179.179 176.870 -0.166 0.000 1.094 384 L CA 1.885 56.661 54.840 -0.107 0.000 0.763 384 L CB -0.687 41.333 42.059 -0.065 0.000 0.908 384 L HN 0.514 nan 8.230 nan 0.000 0.437 385 T N -5.586 108.753 114.554 -0.358 0.000 3.038 385 T HA -0.016 4.334 4.350 -0.000 0.000 0.244 385 T C 1.548 176.122 174.700 -0.211 0.000 1.016 385 T CA 0.135 61.944 62.100 -0.485 0.000 1.098 385 T CB -0.234 67.951 68.868 -1.137 0.000 0.954 385 T HN 0.208 nan 8.240 nan 0.000 0.469 386 Y N 1.356 121.643 120.300 -0.021 0.000 2.497 386 Y HA 0.411 4.961 4.550 -0.000 0.000 0.265 386 Y C 2.381 178.290 175.900 0.016 0.000 1.111 386 Y CA -0.224 57.902 58.100 0.044 0.000 1.288 386 Y CB 0.405 38.913 38.460 0.079 0.000 1.082 386 Y HN 0.438 nan 8.280 nan 0.000 0.536 387 G N 0.884 109.759 108.800 0.125 0.000 2.363 387 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.238 387 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.238 387 G C 0.594 175.530 174.900 0.059 0.000 1.062 387 G CA 0.578 45.721 45.100 0.071 0.000 0.629 387 G HN 0.352 nan 8.290 nan 0.000 0.514 388 R N -0.792 119.765 120.500 0.094 0.000 3.067 388 R HA 0.856 5.196 4.340 -0.000 0.000 0.222 388 R C 0.143 176.493 176.300 0.083 0.000 1.551 388 R CA -0.698 55.433 56.100 0.052 0.000 1.034 388 R CB 0.498 30.805 30.300 0.012 0.000 1.889 388 R HN 0.241 nan 8.270 nan 0.000 0.526 389 R N 0.798 121.329 120.500 0.051 0.000 2.473 389 R HA 0.354 4.694 4.340 -0.000 0.000 0.303 389 R C -1.370 174.958 176.300 0.047 0.000 1.002 389 R CA -0.195 55.958 56.100 0.088 0.000 0.884 389 R CB 0.677 30.998 30.300 0.035 0.000 1.173 389 R HN 0.562 nan 8.270 nan 0.000 0.464 390 I N 6.897 127.515 120.570 0.079 0.000 2.421 390 I HA 0.243 4.413 4.170 -0.000 0.000 0.291 390 I C -1.805 174.250 176.117 -0.102 0.000 1.089 390 I CA -2.013 59.166 61.300 -0.202 0.000 1.354 390 I CB 1.048 38.636 38.000 -0.687 0.000 1.413 390 I HN 0.431 nan 8.210 nan 0.000 0.513 391 P HA 0.097 nan 4.420 nan 0.000 0.271 391 P C 0.933 178.225 177.300 -0.012 0.000 1.216 391 P CA -0.236 62.836 63.100 -0.047 0.000 0.771 391 P CB 0.774 32.423 31.700 -0.084 0.000 0.864 392 L N 2.654 123.987 121.223 0.184 0.000 2.011 392 L HA -0.373 3.967 4.340 -0.000 0.000 0.225 392 L C 2.428 179.389 176.870 0.150 0.000 1.084 392 L CA 2.402 57.417 54.840 0.291 0.000 0.791 392 L CB -1.218 40.935 42.059 0.157 0.000 0.898 392 L HN 0.464 nan 8.230 nan 0.000 0.440 393 A N -0.541 122.287 122.820 0.015 0.000 1.940 393 A HA -0.354 3.966 4.320 -0.000 0.000 0.221 393 A C 2.252 179.807 177.584 -0.048 0.000 1.190 393 A CA 2.437 54.450 52.037 -0.040 0.000 0.647 393 A CB -0.744 18.215 19.000 -0.070 0.000 0.821 393 A HN 0.596 nan 8.150 nan 0.000 0.457 394 E N -1.386 118.731 120.200 -0.138 0.000 2.047 394 E HA -0.225 4.125 4.350 -0.000 0.000 0.191 394 E C 1.857 178.343 176.600 -0.190 0.000 0.987 394 E CA 1.288 57.540 56.400 -0.246 0.000 0.799 394 E CB -0.264 29.170 29.700 -0.444 0.000 0.752 394 E HN 0.821 nan 8.360 nan 0.000 0.449 395 W N 1.031 122.325 121.300 -0.011 0.000 2.342 395 W HA -0.170 4.490 4.660 -0.000 0.000 0.297 395 W C 2.407 178.946 176.519 0.033 0.000 1.213 395 W CA 0.867 58.217 57.345 0.008 0.000 1.251 395 W CB -0.213 29.262 29.460 0.026 0.000 1.136 395 W HN 0.248 nan 8.180 nan 0.000 0.526 396 E N 0.698 121.053 120.200 0.259 0.000 2.051 396 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 396 E C 2.241 178.922 176.600 0.135 0.000 0.991 396 E CA 2.176 58.700 56.400 0.207 0.000 0.799 396 E CB -0.890 28.916 29.700 0.176 0.000 0.748 396 E HN -0.009 nan 8.360 nan 0.000 0.449 397 S N -0.548 115.194 115.700 0.070 0.000 2.372 397 S HA -0.278 4.192 4.470 -0.000 0.000 0.227 397 S C 2.165 176.791 174.600 0.043 0.000 1.044 397 S CA 1.838 60.056 58.200 0.031 0.000 1.050 397 S CB -0.347 62.839 63.200 -0.024 0.000 0.901 397 S HN 0.313 nan 8.310 nan 0.000 0.447 398 R N 0.116 120.649 120.500 0.055 0.000 2.062 398 R HA 0.108 4.448 4.340 -0.000 0.000 0.231 398 R C 2.347 178.713 176.300 0.109 0.000 1.136 398 R CA 1.860 58.005 56.100 0.076 0.000 0.948 398 R CB -0.511 29.859 30.300 0.116 0.000 0.845 398 R HN 0.515 nan 8.270 nan 0.000 0.430 399 I N 0.383 121.041 120.570 0.147 0.000 2.151 399 I HA -0.344 3.826 4.170 -0.000 0.000 0.243 399 I C 2.456 178.628 176.117 0.092 0.000 1.080 399 I CA 1.537 62.911 61.300 0.125 0.000 1.339 399 I CB -0.435 37.649 38.000 0.141 0.000 1.039 399 I HN 0.290 nan 8.210 nan 0.000 0.409 400 A N 0.327 123.201 122.820 0.091 0.000 1.892 400 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 400 A C 2.205 179.822 177.584 0.055 0.000 1.188 400 A CA 2.182 54.262 52.037 0.071 0.000 0.631 400 A CB -0.807 18.235 19.000 0.071 0.000 0.822 400 A HN 0.492 nan 8.150 nan 0.000 0.447 401 E N -0.230 120.001 120.200 0.051 0.000 2.048 401 E HA -0.145 4.205 4.350 -0.000 0.000 0.202 401 E C 0.429 177.056 176.600 0.045 0.000 1.021 401 E CA 1.077 57.502 56.400 0.042 0.000 0.825 401 E CB -0.593 29.130 29.700 0.039 0.000 0.756 401 E HN 0.403 nan 8.360 nan 0.000 0.454 402 V N 3.134 123.080 119.914 0.054 0.000 2.681 402 V HA -0.111 4.008 4.120 -0.000 0.000 0.306 402 V C 0.375 176.495 176.094 0.044 0.000 1.077 402 V CA 0.765 63.097 62.300 0.052 0.000 1.224 402 V CB -0.114 31.745 31.823 0.060 0.000 0.879 402 V HN 0.329 nan 8.190 nan 0.000 0.494 403 D N 3.865 124.288 120.400 0.039 0.000 2.732 403 D HA 0.532 5.172 4.640 -0.000 0.000 0.292 403 D C 0.852 177.170 176.300 0.031 0.000 1.135 403 D CA -0.020 53.999 54.000 0.033 0.000 1.071 403 D CB 2.035 42.852 40.800 0.029 0.000 1.457 403 D HN 0.424 nan 8.370 nan 0.000 0.547 404 A N 0.939 123.775 122.820 0.026 0.000 1.863 404 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 404 A C 2.282 179.881 177.584 0.025 0.000 1.233 404 A CA 2.892 54.944 52.037 0.024 0.000 0.655 404 A CB -1.058 17.954 19.000 0.021 0.000 0.839 404 A HN 0.726 nan 8.150 nan 0.000 0.454 405 R N -0.609 119.906 120.500 0.025 0.000 2.133 405 R HA -0.193 4.147 4.340 -0.000 0.000 0.245 405 R C 2.012 178.329 176.300 0.028 0.000 1.137 405 R CA 2.445 58.560 56.100 0.025 0.000 0.947 405 R CB -0.771 29.545 30.300 0.026 0.000 0.865 405 R HN 0.342 nan 8.270 nan 0.000 0.437 406 V N 0.351 120.285 119.914 0.033 0.000 2.317 406 V HA -0.293 3.827 4.120 -0.000 0.000 0.251 406 V C 2.462 178.584 176.094 0.046 0.000 1.065 406 V CA 2.012 64.337 62.300 0.041 0.000 1.049 406 V CB -0.501 31.350 31.823 0.046 0.000 0.651 406 V HN 0.228 nan 8.190 nan 0.000 0.450 407 V N 1.271 121.211 119.914 0.042 0.000 2.221 407 V HA -0.266 3.853 4.120 -0.000 0.000 0.242 407 V C 2.639 178.756 176.094 0.037 0.000 1.041 407 V CA 2.516 64.843 62.300 0.046 0.000 0.995 407 V CB -0.954 30.894 31.823 0.042 0.000 0.635 407 V HN 0.652 nan 8.190 nan 0.000 0.448 408 R N 0.459 120.968 120.500 0.015 0.000 2.226 408 R HA -0.247 4.093 4.340 -0.000 0.000 0.246 408 R C 1.955 178.245 176.300 -0.016 0.000 1.161 408 R CA 2.114 58.206 56.100 -0.015 0.000 0.997 408 R CB -0.494 29.783 30.300 -0.038 0.000 0.870 408 R HN 0.603 nan 8.270 nan 0.000 0.465 409 E N 1.015 121.221 120.200 0.010 0.000 2.005 409 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 409 E C 2.070 178.682 176.600 0.020 0.000 0.987 409 E CA 1.211 57.618 56.400 0.012 0.000 0.814 409 E CB 0.123 29.837 29.700 0.023 0.000 0.772 409 E HN 0.104 nan 8.360 nan 0.000 0.453 410 V N 0.644 120.590 119.914 0.054 0.000 2.324 410 V HA -0.372 3.748 4.120 -0.000 0.000 0.250 410 V C 2.449 178.626 176.094 0.138 0.000 1.060 410 V CA 1.651 64.013 62.300 0.104 0.000 1.042 410 V CB -0.536 31.365 31.823 0.130 0.000 0.650 410 V HN 0.558 nan 8.190 nan 0.000 0.450 411 C N -0.536 118.836 119.300 0.119 0.000 2.436 411 C HA -0.154 4.306 4.460 -0.000 0.000 0.277 411 C C 3.199 178.271 174.990 0.137 0.000 1.241 411 C CA 1.604 60.736 59.018 0.190 0.000 1.721 411 C CB -1.030 26.818 27.740 0.180 0.000 2.043 411 C HN 0.609 nan 8.230 nan 0.000 0.472 412 S N 0.025 115.746 115.700 0.034 0.000 2.374 412 S HA -0.231 4.239 4.470 -0.000 0.000 0.227 412 S C 1.959 176.555 174.600 -0.007 0.000 1.037 412 S CA 1.565 59.764 58.200 -0.001 0.000 1.024 412 S CB -0.374 62.774 63.200 -0.088 0.000 0.861 412 S HN 0.646 nan 8.310 nan 0.000 0.456 413 K N -0.185 120.162 120.400 -0.089 0.000 2.032 413 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 413 K C 1.670 178.007 176.600 -0.438 0.000 1.048 413 K CA 1.627 57.754 56.287 -0.267 0.000 0.927 413 K CB -0.209 32.064 32.500 -0.378 0.000 0.712 413 K HN 0.457 nan 8.250 nan 0.000 0.441 414 Y N -1.454 118.705 120.300 -0.236 0.000 2.397 414 Y HA 0.032 4.582 4.550 -0.000 0.000 0.292 414 Y C 1.764 177.341 175.900 -0.538 0.000 1.115 414 Y CA 0.676 58.506 58.100 -0.450 0.000 1.208 414 Y CB 0.155 38.222 38.460 -0.654 0.000 1.046 414 Y HN -0.010 nan 8.280 nan 0.000 0.552 415 F N -3.065 116.810 119.950 -0.124 0.000 2.559 415 F HA 0.073 4.600 4.527 -0.000 0.000 0.286 415 F C 0.417 176.144 175.800 -0.123 0.000 1.108 415 F CA -0.386 57.465 58.000 -0.248 0.000 1.436 415 F CB 0.018 38.793 39.000 -0.375 0.000 1.130 415 F HN -0.184 nan 8.300 nan 0.000 0.584 416 Y N 2.622 122.914 120.300 -0.013 0.000 2.569 416 Y HA 0.079 4.629 4.550 -0.000 0.000 0.332 416 Y C 0.607 176.511 175.900 0.007 0.000 1.120 416 Y CA -0.568 57.513 58.100 -0.033 0.000 1.416 416 Y CB -0.325 38.100 38.460 -0.058 0.000 1.210 416 Y HN 0.144 nan 8.280 nan 0.000 0.528 417 D N 3.126 123.263 120.400 -0.439 0.000 2.697 417 D HA -0.218 4.422 4.640 -0.000 0.000 0.235 417 D C -1.141 175.107 176.300 -0.086 0.000 1.167 417 D CA 0.871 54.717 54.000 -0.258 0.000 0.656 417 D CB -0.430 40.151 40.800 -0.365 0.000 1.025 417 D HN 0.579 nan 8.370 nan 0.000 0.419 418 Q N -0.207 119.561 119.800 -0.054 0.000 2.387 418 Q HA 0.476 4.816 4.340 -0.000 0.000 0.273 418 Q C -0.089 175.928 176.000 0.027 0.000 1.089 418 Q CA -0.706 55.082 55.803 -0.024 0.000 0.824 418 Q CB 1.847 30.540 28.738 -0.075 0.000 1.367 418 Q HN 0.346 nan 8.270 nan 0.000 0.443 419 C N 2.668 122.025 119.300 0.094 0.000 2.585 419 C HA 0.427 4.887 4.460 -0.000 0.000 0.406 419 C C -1.846 173.285 174.990 0.236 0.000 1.312 419 C CA -1.079 58.048 59.018 0.182 0.000 1.924 419 C CB -0.727 27.160 27.740 0.245 0.000 2.578 419 C HN 0.530 nan 8.230 nan 0.000 0.580 420 P HA 0.475 nan 4.420 nan 0.000 0.278 420 P C -0.896 176.588 177.300 0.306 0.000 1.258 420 P CA -0.248 62.988 63.100 0.228 0.000 0.811 420 P CB 0.671 32.440 31.700 0.114 0.000 1.063 421 A N 1.564 124.520 122.820 0.228 0.000 2.253 421 A HA 0.511 4.831 4.320 -0.000 0.000 0.316 421 A C -0.484 177.152 177.584 0.086 0.000 1.327 421 A CA -0.527 51.524 52.037 0.023 0.000 0.917 421 A CB -0.068 18.803 19.000 -0.216 0.000 1.162 421 A HN 0.330 nan 8.150 nan 0.000 0.535 422 V N 1.922 121.914 119.914 0.130 0.000 2.472 422 V HA 0.724 4.844 4.120 -0.000 0.000 0.290 422 V C 0.386 176.521 176.094 0.068 0.000 1.037 422 V CA -0.012 62.364 62.300 0.126 0.000 0.908 422 V CB 1.537 33.481 31.823 0.202 0.000 0.985 422 V HN 1.135 nan 8.190 nan 0.000 0.454 423 A N 3.570 126.424 122.820 0.056 0.000 2.385 423 A HA 0.858 5.178 4.320 -0.000 0.000 0.290 423 A C -0.098 177.559 177.584 0.120 0.000 1.094 423 A CA -0.116 51.969 52.037 0.080 0.000 0.729 423 A CB 1.457 20.492 19.000 0.058 0.000 1.194 423 A HN 1.065 nan 8.150 nan 0.000 0.442 424 G N 0.717 109.623 108.800 0.178 0.000 2.542 424 G HA2 0.680 4.640 3.960 -0.000 0.000 0.311 424 G HA3 0.680 4.640 3.960 -0.000 0.000 0.311 424 G C -1.248 173.874 174.900 0.370 0.000 1.298 424 G CA -0.566 44.667 45.100 0.222 0.000 0.973 424 G HN 0.794 nan 8.290 nan 0.000 0.487 425 F N 1.264 121.312 119.950 0.164 0.000 2.601 425 F HA 0.617 5.144 4.527 -0.000 0.000 0.309 425 F C 0.592 176.439 175.800 0.079 0.000 1.089 425 F CA 0.340 58.411 58.000 0.118 0.000 0.940 425 F CB 2.171 41.200 39.000 0.049 0.000 1.273 425 F HN 1.259 nan 8.300 nan 0.000 0.450 426 G N 4.048 112.906 108.800 0.095 0.000 2.451 426 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.208 426 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.208 426 G C -3.115 171.820 174.900 0.058 0.000 1.248 426 G CA -0.738 44.290 45.100 -0.120 0.000 0.989 426 G HN 0.429 nan 8.290 nan 0.000 0.559 427 P HA 0.321 nan 4.420 nan 0.000 0.214 427 P C 1.072 178.455 177.300 0.138 0.000 1.826 427 P CA -0.327 62.825 63.100 0.087 0.000 0.977 427 P CB -0.859 30.883 31.700 0.069 0.000 1.930 428 I N -2.246 118.412 120.570 0.148 0.000 3.684 428 I HA 0.097 4.267 4.170 -0.000 0.000 0.308 428 I C 1.387 177.584 176.117 0.133 0.000 1.263 428 I CA 0.194 61.586 61.300 0.154 0.000 1.174 428 I CB -0.645 37.457 38.000 0.169 0.000 1.021 428 I HN 0.094 nan 8.210 nan 0.000 0.451 429 E N 2.332 122.608 120.200 0.127 0.000 2.219 429 E HA -0.317 4.033 4.350 -0.000 0.000 0.198 429 E C 2.097 178.755 176.600 0.098 0.000 0.998 429 E CA 1.792 58.257 56.400 0.107 0.000 0.818 429 E CB 0.046 29.811 29.700 0.108 0.000 0.741 429 E HN 0.835 nan 8.360 nan 0.000 0.477 430 Q N 0.191 120.054 119.800 0.105 0.000 2.319 430 Q HA 0.044 4.384 4.340 -0.000 0.000 0.209 430 Q C 0.172 176.225 176.000 0.088 0.000 0.884 430 Q CA -0.380 55.471 55.803 0.080 0.000 0.938 430 Q CB 0.179 28.949 28.738 0.052 0.000 1.098 430 Q HN 0.216 nan 8.270 nan 0.000 0.517 431 L N 3.623 124.915 121.223 0.116 0.000 2.667 431 L HA 0.132 4.472 4.340 -0.000 0.000 0.278 431 L C -2.301 174.630 176.870 0.102 0.000 1.217 431 L CA -0.946 53.971 54.840 0.129 0.000 0.935 431 L CB 0.258 42.398 42.059 0.136 0.000 1.193 431 L HN 0.074 nan 8.230 nan 0.000 0.493 432 P HA -0.010 nan 4.420 nan 0.000 0.266 432 P C -0.911 176.430 177.300 0.069 0.000 1.193 432 P CA -0.110 63.029 63.100 0.065 0.000 0.770 432 P CB 0.337 32.069 31.700 0.052 0.000 0.836 433 D N 0.455 120.893 120.400 0.062 0.000 2.419 433 D HA -0.110 4.530 4.640 -0.000 0.000 0.236 433 D C 0.891 177.248 176.300 0.095 0.000 1.165 433 D CA 0.235 54.285 54.000 0.085 0.000 0.882 433 D CB 0.253 41.097 40.800 0.072 0.000 1.201 433 D HN 0.382 nan 8.370 nan 0.000 0.443 434 Y N 2.844 123.165 120.300 0.035 0.000 2.207 434 Y HA -0.231 4.319 4.550 -0.000 0.000 0.287 434 Y C 1.790 177.713 175.900 0.038 0.000 1.156 434 Y CA 1.596 59.717 58.100 0.035 0.000 1.182 434 Y CB -0.011 38.463 38.460 0.023 0.000 0.979 434 Y HN 0.469 nan 8.280 nan 0.000 0.521 435 N N 0.241 119.028 118.700 0.146 0.000 2.084 435 N HA -0.179 4.561 4.740 -0.000 0.000 0.190 435 N C 1.929 177.426 175.510 -0.022 0.000 1.030 435 N CA 1.546 54.647 53.050 0.086 0.000 0.849 435 N CB -0.362 38.186 38.487 0.102 0.000 1.012 435 N HN 0.423 nan 8.380 nan 0.000 0.423 436 R N 0.729 121.220 120.500 -0.016 0.000 2.091 436 R HA 0.014 4.353 4.340 -0.000 0.000 0.238 436 R C 2.335 178.582 176.300 -0.087 0.000 1.136 436 R CA 0.931 57.011 56.100 -0.034 0.000 0.959 436 R CB -0.274 30.026 30.300 -0.000 0.000 0.856 436 R HN 0.242 nan 8.270 nan 0.000 0.437 437 I N 0.109 120.597 120.570 -0.137 0.000 2.361 437 I HA -0.249 3.921 4.170 -0.000 0.000 0.251 437 I C 2.508 178.487 176.117 -0.230 0.000 1.133 437 I CA 0.990 62.190 61.300 -0.167 0.000 1.413 437 I CB -0.141 37.734 38.000 -0.208 0.000 1.073 437 I HN 0.074 nan 8.210 nan 0.000 0.424 438 R N 0.913 121.219 120.500 -0.322 0.000 2.093 438 R HA -0.033 4.307 4.340 -0.000 0.000 0.224 438 R C 2.182 178.402 176.300 -0.133 0.000 1.101 438 R CA 1.591 57.553 56.100 -0.229 0.000 0.979 438 R CB -0.520 29.683 30.300 -0.163 0.000 0.877 438 R HN 0.069 nan 8.270 nan 0.000 0.441 439 S N -0.494 115.115 115.700 -0.150 0.000 2.423 439 S HA -0.002 4.468 4.470 -0.000 0.000 0.231 439 S C 1.597 175.851 174.600 -0.576 0.000 1.014 439 S CA 1.079 59.101 58.200 -0.297 0.000 0.965 439 S CB -0.199 62.923 63.200 -0.131 0.000 0.785 439 S HN 0.661 nan 8.310 nan 0.000 0.495 440 G N 0.446 109.067 108.800 -0.299 0.000 2.848 440 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.208 440 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.208 440 G C 0.845 175.604 174.900 -0.235 0.000 1.152 440 G CA 0.104 45.067 45.100 -0.229 0.000 0.789 440 G HN 0.336 nan 8.290 nan 0.000 0.531 441 M N 0.561 120.004 119.600 -0.261 0.000 2.571 441 M HA 0.356 4.836 4.480 -0.000 0.000 0.235 441 M C -0.293 175.850 176.300 -0.262 0.000 1.216 441 M CA -0.346 54.857 55.300 -0.162 0.000 0.979 441 M CB -1.335 31.221 32.600 -0.073 0.000 1.616 441 M HN 0.368 nan 8.290 nan 0.000 0.469 442 F N -1.582 118.175 119.950 -0.321 0.000 2.769 442 F HA 0.574 5.101 4.527 -0.000 0.000 0.313 442 F C -2.441 173.360 175.800 0.002 0.000 1.146 442 F CA -2.049 55.625 58.000 -0.543 0.000 0.934 442 F CB 0.462 39.007 39.000 -0.759 0.000 1.283 442 F HN 0.060 nan 8.300 nan 0.000 0.443 443 W N 2.848 124.461 121.300 0.522 0.000 2.936 443 W HA 0.756 5.416 4.660 -0.000 0.000 0.338 443 W C -0.637 176.205 176.519 0.538 0.000 1.121 443 W CA -2.143 55.420 57.345 0.363 0.000 1.209 443 W CB 0.254 29.816 29.460 0.169 0.000 1.420 443 W HN 0.725 nan 8.180 nan 0.000 0.516 444 L N 1.859 123.482 121.223 0.666 0.000 2.131 444 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 444 L C 2.637 179.709 176.870 0.337 0.000 1.092 444 L CA 1.275 56.388 54.840 0.454 0.000 0.759 444 L CB -0.800 41.439 42.059 0.300 0.000 0.903 444 L HN 0.592 nan 8.230 nan 0.000 0.435 445 R N -0.231 120.417 120.500 0.247 0.000 2.132 445 R HA -0.186 4.154 4.340 -0.000 0.000 0.233 445 R C 1.166 177.619 176.300 0.254 0.000 1.125 445 R CA 1.850 58.023 56.100 0.122 0.000 0.914 445 R CB -0.569 29.666 30.300 -0.108 0.000 0.845 445 R HN 0.180 nan 8.270 nan 0.000 0.431 446 F N 0.000 120.118 119.950 0.280 0.000 2.286 446 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 446 F CA 0.000 58.153 58.000 0.255 0.000 1.383 446 F CB 0.000 39.206 39.000 0.343 0.000 1.145 446 F HN 0.000 nan 8.300 nan 0.000 0.574