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 3nup_1_A DATA FIRST_RESID 12 DATA SEQUENCE QYECVAEIGX XXXGKVFKAR DLKNGGRFVA LKRVXXXXXX XXXXLSTIRE DATA SEQUENCE VAVLRHLETF EHPNVVRLFD VCTVXXXXXX XKLTLVFEHV DQDLTTYLDK DATA SEQUENCE VPEPGVPTET IKDMMFQLLR GLDFLHSHRV VHRDLKPQNI LVTSSGQIKL DATA SEQUENCE ADFGLXXXXX XXXXXXXXXV TLWYRAPEVL LQSSYATPVD LWSVGCIFAE DATA SEQUENCE MFRRKPLFRG SSDVDQLGKI LDVIGLPGEE DWPRDVALPR QAFHXXSAQP DATA SEQUENCE IEKFVTDIDE LGKDLLLKCL TFNPAKRISA YSALSHPYF 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 12 Q HA 0.000 nan 4.340 nan 0.000 0.214 12 Q C 0.000 175.604 176.000 -0.660 0.000 1.003 12 Q CA 0.000 55.571 55.803 -0.386 0.000 1.022 12 Q CB 0.000 28.450 28.738 -0.479 0.000 1.108 13 Y N 0.290 120.587 120.300 -0.005 0.000 2.390 13 Y HA 0.385 4.934 4.550 -0.002 0.000 0.324 13 Y C -1.008 174.892 175.900 -0.000 0.000 1.151 13 Y CA -0.729 57.377 58.100 0.009 0.000 1.053 13 Y CB 1.752 40.221 38.460 0.016 0.000 1.277 13 Y HN -0.032 nan 8.280 nan 0.000 0.432 14 E N 2.336 122.635 120.200 0.166 0.000 2.102 14 E HA 0.352 4.701 4.350 -0.002 0.000 0.263 14 E C -1.055 175.607 176.600 0.104 0.000 0.894 14 E CA -0.626 55.832 56.400 0.097 0.000 0.746 14 E CB 0.968 30.708 29.700 0.067 0.000 1.129 14 E HN 0.554 nan 8.360 nan 0.000 0.416 15 C N 3.392 122.723 119.300 0.051 0.000 2.616 15 C HA -0.017 4.442 4.460 -0.002 0.000 0.402 15 C C 1.968 177.014 174.990 0.092 0.000 1.436 15 C CA -0.302 58.747 59.018 0.052 0.000 1.521 15 C CB -0.874 26.802 27.740 -0.108 0.000 2.413 15 C HN 0.665 nan 8.230 nan 0.000 0.617 16 V N 2.958 122.952 119.914 0.132 0.000 2.725 16 V HA 0.217 4.336 4.120 -0.002 0.000 0.247 16 V C 1.120 177.277 176.094 0.105 0.000 1.058 16 V CA 1.650 64.022 62.300 0.119 0.000 1.080 16 V CB -0.300 31.612 31.823 0.149 0.000 0.713 16 V HN 1.029 nan 8.190 nan 0.000 0.465 17 A N -0.493 122.408 122.820 0.135 0.000 2.599 17 A HA 0.572 4.890 4.320 -0.002 0.000 0.294 17 A C -0.883 176.810 177.584 0.182 0.000 1.055 17 A CA -0.520 51.591 52.037 0.124 0.000 0.683 17 A CB 1.186 20.211 19.000 0.041 0.000 1.278 17 A HN 0.170 nan 8.150 nan 0.000 0.412 18 E N 0.961 121.234 120.200 0.122 0.000 2.277 18 E HA 0.649 4.998 4.350 -0.002 0.000 0.274 18 E C -0.454 176.058 176.600 -0.147 0.000 1.022 18 E CA -0.498 55.845 56.400 -0.094 0.000 0.853 18 E CB 0.810 30.432 29.700 -0.131 0.000 1.086 18 E HN 0.528 nan 8.360 nan 0.000 0.397 19 I N 1.976 122.395 120.570 -0.252 0.000 3.623 19 I HA 0.306 4.475 4.170 -0.002 0.000 0.253 19 I C 1.071 177.079 176.117 -0.181 0.000 1.144 19 I CA -0.064 61.143 61.300 -0.156 0.000 1.461 19 I CB 0.278 38.216 38.000 -0.104 0.000 1.575 19 I HN 0.547 nan 8.210 nan 0.000 0.445 26 K N 0.352 120.741 120.400 -0.018 0.000 2.265 26 K HA 0.580 4.899 4.320 -0.002 0.000 0.267 26 K C -0.605 175.878 176.600 -0.195 0.000 0.994 26 K CA -0.562 55.645 56.287 -0.133 0.000 0.860 26 K CB 2.394 34.806 32.500 -0.148 0.000 1.099 26 K HN 0.246 nan 8.250 nan 0.000 0.448 27 V N 4.749 124.500 119.914 -0.272 0.000 2.498 27 V HA 0.335 4.454 4.120 -0.002 0.000 0.279 27 V C -0.335 175.532 176.094 -0.379 0.000 1.048 27 V CA -0.385 61.803 62.300 -0.187 0.000 0.967 27 V CB -0.051 31.709 31.823 -0.104 0.000 0.988 27 V HN 0.522 nan 8.190 nan 0.000 0.473 28 F N 2.710 122.677 119.950 0.028 0.000 2.575 28 F HA 0.580 5.106 4.527 -0.002 0.000 0.330 28 F C 0.243 176.079 175.800 0.059 0.000 1.056 28 F CA -0.921 57.099 58.000 0.033 0.000 0.964 28 F CB 1.801 40.815 39.000 0.024 0.000 1.258 28 F HN 0.276 nan 8.300 nan 0.000 0.484 29 K N 1.633 122.185 120.400 0.253 0.000 2.339 29 K HA 0.805 5.123 4.320 -0.002 0.000 0.264 29 K C -1.205 175.497 176.600 0.170 0.000 0.986 29 K CA -0.284 56.090 56.287 0.145 0.000 0.866 29 K CB 1.015 33.491 32.500 -0.041 0.000 1.103 29 K HN 0.802 nan 8.250 nan 0.000 0.441 30 A N 4.193 127.143 122.820 0.216 0.000 2.414 30 A HA 0.703 5.022 4.320 -0.002 0.000 0.278 30 A C -1.018 176.765 177.584 0.331 0.000 1.228 30 A CA -0.954 51.231 52.037 0.246 0.000 0.857 30 A CB 1.104 20.236 19.000 0.221 0.000 1.389 30 A HN 0.770 nan 8.150 nan 0.000 0.452 31 R N 0.809 121.475 120.500 0.276 0.000 2.439 31 R HA 0.278 4.617 4.340 -0.002 0.000 0.310 31 R C -1.639 174.772 176.300 0.184 0.000 0.955 31 R CA -0.737 55.475 56.100 0.186 0.000 0.853 31 R CB 1.633 31.973 30.300 0.068 0.000 1.171 31 R HN 0.694 nan 8.270 nan 0.000 0.449 32 D N 4.766 125.265 120.400 0.165 0.000 2.489 32 D HA 0.018 4.657 4.640 -0.002 0.000 0.237 32 D C 1.252 177.490 176.300 -0.102 0.000 1.212 32 D CA 0.047 54.086 54.000 0.065 0.000 1.058 32 D CB 0.405 41.270 40.800 0.108 0.000 1.098 32 D HN 0.528 nan 8.370 nan 0.000 0.509 33 L N 2.133 123.257 121.223 -0.165 0.000 2.081 33 L HA -0.207 4.132 4.340 -0.002 0.000 0.212 33 L C 2.254 179.031 176.870 -0.155 0.000 1.080 33 L CA 1.143 55.895 54.840 -0.147 0.000 0.754 33 L CB -0.207 41.764 42.059 -0.146 0.000 0.893 33 L HN 0.239 nan 8.230 nan 0.000 0.433 34 K N -0.087 120.189 120.400 -0.206 0.000 2.418 34 K HA -0.007 4.312 4.320 -0.002 0.000 0.195 34 K C -0.006 176.515 176.600 -0.132 0.000 1.035 34 K CA 0.350 56.540 56.287 -0.161 0.000 1.003 34 K CB 0.096 32.490 32.500 -0.176 0.000 0.793 34 K HN 0.299 nan 8.250 nan 0.000 0.494 35 N N -0.203 118.418 118.700 -0.132 0.000 2.818 35 N HA 0.144 4.883 4.740 -0.002 0.000 0.301 35 N C -0.302 175.149 175.510 -0.099 0.000 1.821 35 N CA 0.044 53.024 53.050 -0.118 0.000 0.930 35 N CB 1.543 39.941 38.487 -0.147 0.000 1.263 35 N HN 0.132 nan 8.380 nan 0.000 0.487 36 G N 0.197 108.943 108.800 -0.091 0.000 2.166 36 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.260 36 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.260 36 G C 0.918 175.758 174.900 -0.100 0.000 0.986 36 G CA 0.432 45.480 45.100 -0.085 0.000 0.683 36 G HN 1.018 nan 8.290 nan 0.000 0.527 37 G N -0.686 108.053 108.800 -0.101 0.000 2.198 37 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.260 37 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.260 37 G C 0.557 175.344 174.900 -0.187 0.000 1.025 37 G CA 1.361 46.388 45.100 -0.122 0.000 0.769 37 G HN 1.876 nan 8.290 nan 0.000 0.507 38 R N -1.482 118.945 120.500 -0.122 0.000 2.707 38 R HA 0.596 4.935 4.340 -0.002 0.000 0.270 38 R C -0.231 176.038 176.300 -0.053 0.000 1.083 38 R CA -0.476 55.554 56.100 -0.116 0.000 1.182 38 R CB 0.473 30.776 30.300 0.004 0.000 1.084 38 R HN 0.006 nan 8.270 nan 0.000 0.528 39 F N 0.444 120.444 119.950 0.083 0.000 2.384 39 F HA 0.361 4.887 4.527 -0.002 0.000 0.338 39 F C 0.531 176.450 175.800 0.199 0.000 1.103 39 F CA -0.479 57.550 58.000 0.049 0.000 1.157 39 F CB 1.624 40.533 39.000 -0.152 0.000 1.167 39 F HN 0.441 nan 8.300 nan 0.000 0.529 40 V N -0.594 119.586 119.914 0.442 0.000 3.182 40 V HA 0.962 5.081 4.120 -0.002 0.000 0.308 40 V C -1.062 175.237 176.094 0.342 0.000 1.240 40 V CA -1.535 61.012 62.300 0.412 0.000 1.063 40 V CB 1.403 33.458 31.823 0.386 0.000 1.076 40 V HN 0.919 nan 8.190 nan 0.000 0.446 41 A N 2.225 125.216 122.820 0.285 0.000 2.323 41 A HA 0.823 5.142 4.320 -0.002 0.000 0.305 41 A C -0.697 177.000 177.584 0.188 0.000 1.275 41 A CA -0.524 51.663 52.037 0.249 0.000 0.804 41 A CB 0.322 19.445 19.000 0.204 0.000 1.152 41 A HN 0.903 nan 8.150 nan 0.000 0.487 42 L N 2.490 123.799 121.223 0.145 0.000 2.264 42 L HA 0.451 4.790 4.340 -0.002 0.000 0.289 42 L C 0.399 177.375 176.870 0.177 0.000 1.044 42 L CA -0.365 54.512 54.840 0.062 0.000 0.807 42 L CB 1.302 43.343 42.059 -0.030 0.000 1.192 42 L HN 0.697 nan 8.230 nan 0.000 0.425 43 K N 4.533 125.009 120.400 0.127 0.000 2.265 43 K HA 0.447 4.766 4.320 -0.002 0.000 0.267 43 K C -0.705 175.954 176.600 0.098 0.000 0.994 43 K CA -0.692 55.681 56.287 0.144 0.000 0.860 43 K CB 1.031 33.631 32.500 0.167 0.000 1.099 43 K HN 0.552 nan 8.250 nan 0.000 0.448 44 R N 2.929 123.514 120.500 0.142 0.000 2.229 44 R HA 0.417 4.756 4.340 -0.002 0.000 0.328 44 R C -0.700 175.639 176.300 0.065 0.000 1.009 44 R CA -0.664 55.490 56.100 0.091 0.000 0.864 44 R CB 1.472 31.847 30.300 0.125 0.000 1.085 44 R HN 0.298 nan 8.270 nan 0.000 0.453 57 S N -1.170 114.526 115.700 -0.008 0.000 2.387 57 S HA -0.208 4.261 4.470 -0.002 0.000 0.230 57 S C 1.638 176.234 174.600 -0.007 0.000 1.035 57 S CA 2.059 60.254 58.200 -0.009 0.000 1.014 57 S CB -1.163 62.029 63.200 -0.012 0.000 0.836 57 S HN 0.526 nan 8.310 nan 0.000 0.466 58 T N 2.797 117.347 114.554 -0.008 0.000 2.674 58 T HA 0.023 4.372 4.350 -0.002 0.000 0.265 58 T C 1.712 176.409 174.700 -0.004 0.000 1.039 58 T CA 1.643 63.738 62.100 -0.007 0.000 1.150 58 T CB -0.577 68.286 68.868 -0.008 0.000 0.864 58 T HN 0.356 nan 8.240 nan 0.000 0.427 59 I N 1.110 121.678 120.570 -0.003 0.000 2.194 59 I HA -0.185 3.984 4.170 -0.002 0.000 0.246 59 I C 2.540 178.659 176.117 0.003 0.000 1.093 59 I CA 1.496 62.795 61.300 -0.001 0.000 1.355 59 I CB -0.491 37.508 38.000 -0.001 0.000 1.046 59 I HN 0.119 nan 8.210 nan 0.000 0.413 60 R N 0.256 120.757 120.500 0.001 0.000 2.081 60 R HA -0.142 4.197 4.340 -0.002 0.000 0.235 60 R C 2.215 178.522 176.300 0.011 0.000 1.131 60 R CA 1.418 57.520 56.100 0.004 0.000 0.960 60 R CB -0.414 29.885 30.300 -0.001 0.000 0.856 60 R HN 0.490 nan 8.270 nan 0.000 0.436 61 E N 0.203 120.408 120.200 0.008 0.000 2.110 61 E HA -0.159 4.190 4.350 -0.002 0.000 0.193 61 E C 1.972 178.585 176.600 0.021 0.000 0.988 61 E CA 1.327 57.735 56.400 0.014 0.000 0.804 61 E CB 0.034 29.736 29.700 0.003 0.000 0.745 61 E HN 0.148 nan 8.360 nan 0.000 0.458 62 V N 1.175 121.097 119.914 0.014 0.000 2.591 62 V HA -0.160 3.958 4.120 -0.002 0.000 0.249 62 V C 2.296 178.409 176.094 0.032 0.000 1.053 62 V CA 1.469 63.777 62.300 0.013 0.000 1.068 62 V CB -0.458 31.363 31.823 -0.002 0.000 0.689 62 V HN 0.265 nan 8.190 nan 0.000 0.462 63 A N 0.001 122.842 122.820 0.035 0.000 1.902 63 A HA -0.142 4.177 4.320 -0.002 0.000 0.217 63 A C 2.393 180.034 177.584 0.096 0.000 1.181 63 A CA 2.003 54.072 52.037 0.053 0.000 0.623 63 A CB -0.586 18.434 19.000 0.033 0.000 0.818 63 A HN 0.325 nan 8.150 nan 0.000 0.443 64 V N 0.109 120.075 119.914 0.086 0.000 2.261 64 V HA -0.258 3.861 4.120 -0.002 0.000 0.246 64 V C 2.562 178.750 176.094 0.157 0.000 1.047 64 V CA 1.898 64.273 62.300 0.126 0.000 1.015 64 V CB -0.791 31.083 31.823 0.085 0.000 0.642 64 V HN 0.577 nan 8.190 nan 0.000 0.446 65 L N -0.581 120.712 121.223 0.117 0.000 2.013 65 L HA -0.264 4.075 4.340 -0.002 0.000 0.212 65 L C 2.872 179.822 176.870 0.133 0.000 1.073 65 L CA 1.933 56.849 54.840 0.126 0.000 0.753 65 L CB -0.583 41.516 42.059 0.067 0.000 0.890 65 L HN 0.275 nan 8.230 nan 0.000 0.432 66 R N -1.260 119.303 120.500 0.105 0.000 2.091 66 R HA -0.232 4.106 4.340 -0.002 0.000 0.238 66 R C 2.300 178.683 176.300 0.137 0.000 1.136 66 R CA 1.757 57.916 56.100 0.098 0.000 0.959 66 R CB -0.572 29.773 30.300 0.075 0.000 0.856 66 R HN 0.410 nan 8.270 nan 0.000 0.437 67 H N 0.893 120.023 119.070 0.100 0.000 2.353 67 H HA -0.044 4.511 4.556 -0.002 0.000 0.300 67 H C 1.912 177.398 175.328 0.264 0.000 1.090 67 H CA 1.563 57.696 56.048 0.141 0.000 1.327 67 H CB -0.192 29.644 29.762 0.123 0.000 1.383 67 H HN 0.066 nan 8.280 nan 0.000 0.508 68 L N -0.002 121.290 121.223 0.115 0.000 2.141 68 L HA -0.118 4.221 4.340 -0.002 0.000 0.209 68 L C 2.499 179.585 176.870 0.360 0.000 1.094 68 L CA 1.497 56.435 54.840 0.163 0.000 0.763 68 L CB -0.387 41.757 42.059 0.140 0.000 0.908 68 L HN 0.336 nan 8.230 nan 0.000 0.437 69 E N 0.572 120.908 120.200 0.227 0.000 2.153 69 E HA -0.214 4.134 4.350 -0.002 0.000 0.194 69 E C 2.069 178.737 176.600 0.115 0.000 0.988 69 E CA 1.888 58.398 56.400 0.183 0.000 0.811 69 E CB -0.276 29.502 29.700 0.129 0.000 0.746 69 E HN 0.493 nan 8.360 nan 0.000 0.466 70 T N -2.083 112.480 114.554 0.014 0.000 2.897 70 T HA -0.162 4.187 4.350 -0.002 0.000 0.271 70 T C 1.516 176.074 174.700 -0.237 0.000 1.084 70 T CA 1.167 63.175 62.100 -0.154 0.000 1.123 70 T CB -0.661 68.015 68.868 -0.320 0.000 0.865 70 T HN 0.190 nan 8.240 nan 0.000 0.496 71 F N 1.673 121.601 119.950 -0.036 0.000 2.789 71 F HA 0.304 4.830 4.527 -0.002 0.000 0.300 71 F C 0.895 176.650 175.800 -0.074 0.000 1.132 71 F CA -0.374 57.613 58.000 -0.022 0.000 1.404 71 F CB -0.595 38.448 39.000 0.073 0.000 1.114 71 F HN 0.185 nan 8.300 nan 0.000 0.584 72 E N 1.225 121.486 120.200 0.101 0.000 2.023 72 E HA -0.299 4.050 4.350 -0.002 0.000 0.164 72 E C 0.076 176.651 176.600 -0.041 0.000 1.456 72 E CA 0.023 56.449 56.400 0.043 0.000 0.617 72 E CB -1.434 28.282 29.700 0.026 0.000 1.042 72 E HN 0.429 nan 8.360 nan 0.000 0.301 73 H N 1.876 120.797 119.070 -0.248 0.000 2.732 73 H HA 0.049 4.604 4.556 -0.003 0.000 0.351 73 H C -1.268 173.933 175.328 -0.211 0.000 1.090 73 H CA -1.678 54.117 56.048 -0.421 0.000 1.431 73 H CB 1.261 30.404 29.762 -1.032 0.000 1.447 73 H HN 0.118 nan 8.280 nan 0.000 0.582 74 P HA -0.073 nan 4.420 nan 0.000 0.230 74 P C 0.066 177.367 177.300 0.002 0.000 1.158 74 P CA 0.783 63.799 63.100 -0.140 0.000 0.769 74 P CB 0.617 32.187 31.700 -0.217 0.000 0.807 75 N N -0.197 118.624 118.700 0.201 0.000 2.401 75 N HA 0.204 4.943 4.740 -0.002 0.000 0.264 75 N C -0.721 174.843 175.510 0.090 0.000 1.238 75 N CA -0.030 53.104 53.050 0.139 0.000 0.889 75 N CB 1.505 40.069 38.487 0.129 0.000 1.196 75 N HN 0.001 nan 8.380 nan 0.000 0.511 76 V N 0.801 120.780 119.914 0.108 0.000 2.851 76 V HA 0.247 4.366 4.120 -0.002 0.000 0.307 76 V C 0.057 176.226 176.094 0.124 0.000 1.129 76 V CA -1.137 61.251 62.300 0.146 0.000 0.932 76 V CB 2.772 34.717 31.823 0.204 0.000 1.024 76 V HN 0.061 nan 8.190 nan 0.000 0.426 77 V N 3.051 123.023 119.914 0.097 0.000 2.673 77 V HA 0.406 4.525 4.120 -0.002 0.000 0.303 77 V C 0.598 176.721 176.094 0.048 0.000 1.046 77 V CA -0.527 61.769 62.300 -0.007 0.000 1.126 77 V CB 0.075 31.796 31.823 -0.171 0.000 0.934 77 V HN 0.775 nan 8.190 nan 0.000 0.487 78 R N 3.035 123.511 120.500 -0.041 0.000 2.537 78 R HA 0.313 4.652 4.340 -0.002 0.000 0.280 78 R C -0.377 175.871 176.300 -0.088 0.000 1.058 78 R CA -0.502 55.543 56.100 -0.092 0.000 1.057 78 R CB 0.746 30.881 30.300 -0.274 0.000 0.973 78 R HN 0.801 nan 8.270 nan 0.000 0.438 79 L N 4.537 125.768 121.223 0.012 0.000 2.297 79 L HA 0.234 4.573 4.340 -0.002 0.000 0.277 79 L C 0.188 177.047 176.870 -0.017 0.000 1.040 79 L CA 0.013 54.804 54.840 -0.081 0.000 0.867 79 L CB 0.247 42.289 42.059 -0.028 0.000 1.244 79 L HN 0.440 nan 8.230 nan 0.000 0.433 80 F N 1.561 121.488 119.950 -0.039 0.000 2.325 80 F HA 0.153 4.679 4.527 -0.002 0.000 0.299 80 F C 0.932 176.718 175.800 -0.024 0.000 1.090 80 F CA 0.167 58.167 58.000 -0.001 0.000 1.392 80 F CB -0.323 38.708 39.000 0.051 0.000 1.053 80 F HN 0.628 nan 8.300 nan 0.000 0.521 81 D N -2.304 118.142 120.400 0.076 0.000 2.912 81 D HA 0.336 4.975 4.640 -0.002 0.000 0.263 81 D C -1.856 174.386 176.300 -0.096 0.000 1.152 81 D CA -0.338 53.675 54.000 0.023 0.000 0.728 81 D CB 1.220 42.087 40.800 0.112 0.000 1.337 81 D HN -0.301 nan 8.370 nan 0.000 0.435 82 V N 1.551 121.427 119.914 -0.064 0.000 2.443 82 V HA 0.490 4.609 4.120 -0.002 0.000 0.293 82 V C -0.139 175.931 176.094 -0.040 0.000 1.021 82 V CA -0.692 61.553 62.300 -0.091 0.000 0.848 82 V CB 1.179 32.954 31.823 -0.080 0.000 0.998 82 V HN 0.818 nan 8.190 nan 0.000 0.424 83 C N 3.427 122.701 119.300 -0.043 0.000 2.397 83 C HA 0.728 5.187 4.460 -0.002 0.000 0.343 83 C C 1.491 176.472 174.990 -0.015 0.000 1.188 83 C CA -0.206 58.808 59.018 -0.007 0.000 1.992 83 C CB 1.560 29.311 27.740 0.019 0.000 2.358 83 C HN 0.972 nan 8.230 nan 0.000 0.518 84 T N 0.544 115.096 114.554 -0.003 0.000 2.813 84 T HA 0.393 4.741 4.350 -0.002 0.000 0.188 84 T C 0.203 174.901 174.700 -0.003 0.000 0.698 84 T CA 0.067 62.163 62.100 -0.005 0.000 2.089 84 T CB -0.061 68.806 68.868 -0.002 0.000 2.834 84 T HN 0.506 nan 8.240 nan 0.000 0.370 94 L N 2.109 123.328 121.223 -0.007 0.000 2.317 94 L HA 0.551 4.889 4.340 -0.002 0.000 0.281 94 L C -0.536 176.320 176.870 -0.023 0.000 1.024 94 L CA 0.148 54.978 54.840 -0.017 0.000 0.810 94 L CB 1.830 43.877 42.059 -0.020 0.000 1.240 94 L HN 0.733 nan 8.230 nan 0.000 0.427 95 T N 3.031 117.559 114.554 -0.043 0.000 2.786 95 T HA 0.624 4.973 4.350 -0.002 0.000 0.283 95 T C -0.383 174.241 174.700 -0.127 0.000 0.992 95 T CA -0.662 61.399 62.100 -0.065 0.000 0.954 95 T CB 0.540 69.360 68.868 -0.080 0.000 0.934 95 T HN 0.417 nan 8.240 nan 0.000 0.440 96 L N 3.355 124.484 121.223 -0.157 0.000 2.289 96 L HA 0.615 4.954 4.340 -0.002 0.000 0.285 96 L C -0.395 176.204 176.870 -0.452 0.000 1.049 96 L CA -1.272 53.358 54.840 -0.349 0.000 0.804 96 L CB 1.705 43.524 42.059 -0.401 0.000 1.195 96 L HN 0.472 nan 8.230 nan 0.000 0.428 97 V N 3.835 123.439 119.914 -0.517 0.000 2.328 97 V HA 0.406 4.525 4.120 -0.002 0.000 0.278 97 V C -0.298 175.546 176.094 -0.415 0.000 1.021 97 V CA -0.316 61.762 62.300 -0.370 0.000 0.838 97 V CB 0.891 32.566 31.823 -0.248 0.000 0.999 97 V HN 0.382 nan 8.190 nan 0.000 0.447 98 F N 2.123 122.016 119.950 -0.096 0.000 2.541 98 F HA 0.525 5.051 4.527 -0.002 0.000 0.331 98 F C 0.883 176.500 175.800 -0.305 0.000 1.057 98 F CA -1.148 56.703 58.000 -0.247 0.000 0.975 98 F CB 1.132 40.013 39.000 -0.199 0.000 1.246 98 F HN 0.596 nan 8.300 nan 0.000 0.484 99 E N 0.235 120.158 120.200 -0.462 0.000 2.408 99 E HA 0.035 4.384 4.350 -0.002 0.000 0.259 99 E C -0.825 175.820 176.600 0.074 0.000 1.110 99 E CA -0.436 55.797 56.400 -0.279 0.000 0.929 99 E CB 0.679 30.175 29.700 -0.339 0.000 0.971 99 E HN 0.545 nan 8.360 nan 0.000 0.438 100 H N 1.330 120.481 119.070 0.134 0.000 2.459 100 H HA 0.339 4.894 4.556 -0.002 0.000 0.332 100 H C -1.467 173.911 175.328 0.083 0.000 1.094 100 H CA -0.824 55.289 56.048 0.108 0.000 1.224 100 H CB 1.211 31.072 29.762 0.166 0.000 1.449 100 H HN 0.317 nan 8.280 nan 0.000 0.484 101 V N 5.765 125.427 119.914 -0.419 0.000 2.459 101 V HA 0.054 4.173 4.120 -0.002 0.000 0.295 101 V C 0.877 176.766 176.094 -0.343 0.000 1.029 101 V CA -0.721 61.454 62.300 -0.209 0.000 0.874 101 V CB 1.783 33.517 31.823 -0.148 0.000 0.985 101 V HN 0.832 nan 8.190 nan 0.000 0.438 102 D N 2.518 122.902 120.400 -0.026 0.000 2.218 102 D HA -0.080 4.559 4.640 -0.002 0.000 0.204 102 D C 0.800 177.097 176.300 -0.006 0.000 0.976 102 D CA 1.200 55.241 54.000 0.068 0.000 0.853 102 D CB 0.487 41.361 40.800 0.124 0.000 0.939 102 D HN 0.837 nan 8.370 nan 0.000 0.481 103 Q N 0.625 120.408 119.800 -0.029 0.000 2.511 103 Q HA 0.405 4.744 4.340 -0.002 0.000 0.289 103 Q C -1.817 174.167 176.000 -0.026 0.000 1.021 103 Q CA -0.977 54.819 55.803 -0.011 0.000 0.785 103 Q CB 2.017 30.782 28.738 0.045 0.000 1.472 103 Q HN -0.153 nan 8.270 nan 0.000 0.411 104 D N 0.289 120.684 120.400 -0.008 0.000 2.449 104 D HA 0.229 4.867 4.640 -0.002 0.000 0.250 104 D C 0.576 176.898 176.300 0.036 0.000 1.050 104 D CA -0.915 53.076 54.000 -0.015 0.000 1.024 104 D CB 0.847 41.625 40.800 -0.037 0.000 1.218 104 D HN 0.467 nan 8.370 nan 0.000 0.566 105 L N -0.013 121.221 121.223 0.017 0.000 2.042 105 L HA -0.127 4.212 4.340 -0.002 0.000 0.210 105 L C 1.930 178.876 176.870 0.127 0.000 1.076 105 L CA 2.154 57.035 54.840 0.069 0.000 0.749 105 L CB -1.065 41.001 42.059 0.012 0.000 0.893 105 L HN 0.638 nan 8.230 nan 0.000 0.432 106 T N -1.144 113.453 114.554 0.072 0.000 2.652 106 T HA -0.207 4.142 4.350 -0.002 0.000 0.267 106 T C 1.722 176.467 174.700 0.075 0.000 1.039 106 T CA 2.169 64.315 62.100 0.077 0.000 1.153 106 T CB -0.481 68.420 68.868 0.056 0.000 0.863 106 T HN 0.461 nan 8.240 nan 0.000 0.428 107 T N 0.845 115.439 114.554 0.066 0.000 2.720 107 T HA -0.129 4.220 4.350 -0.002 0.000 0.268 107 T C 1.616 176.352 174.700 0.060 0.000 1.037 107 T CA 1.413 63.545 62.100 0.053 0.000 1.144 107 T CB -0.532 68.365 68.868 0.048 0.000 0.864 107 T HN 0.494 nan 8.240 nan 0.000 0.444 108 Y N 1.809 122.109 120.300 0.001 0.000 2.128 108 Y HA -0.072 4.477 4.550 -0.002 0.000 0.284 108 Y C 1.947 177.849 175.900 0.004 0.000 1.154 108 Y CA 1.172 59.273 58.100 0.002 0.000 1.149 108 Y CB -0.490 37.968 38.460 -0.002 0.000 0.976 108 Y HN 0.133 nan 8.280 nan 0.000 0.505 109 L N -0.260 120.959 121.223 -0.006 0.000 2.217 109 L HA -0.152 4.187 4.340 -0.002 0.000 0.211 109 L C 1.798 178.613 176.870 -0.091 0.000 1.107 109 L CA 1.070 55.868 54.840 -0.069 0.000 0.783 109 L CB -0.519 41.580 42.059 0.067 0.000 0.919 109 L HN 0.194 nan 8.230 nan 0.000 0.442 110 D N 0.535 120.904 120.400 -0.053 0.000 2.149 110 D HA -0.124 4.515 4.640 -0.002 0.000 0.201 110 D C 2.089 178.346 176.300 -0.072 0.000 0.972 110 D CA 1.187 55.164 54.000 -0.038 0.000 0.835 110 D CB 0.087 40.883 40.800 -0.007 0.000 0.966 110 D HN 0.279 nan 8.370 nan 0.000 0.476 111 K N 0.597 120.929 120.400 -0.114 0.000 2.314 111 K HA 0.057 4.376 4.320 -0.002 0.000 0.198 111 K C 0.620 177.120 176.600 -0.167 0.000 1.045 111 K CA -0.035 56.180 56.287 -0.119 0.000 0.988 111 K CB 0.460 32.901 32.500 -0.098 0.000 0.783 111 K HN 0.056 nan 8.250 nan 0.000 0.484 112 V N 1.784 121.533 119.914 -0.275 0.000 2.617 112 V HA 0.066 4.185 4.120 -0.002 0.000 0.304 112 V C -2.504 173.509 176.094 -0.136 0.000 1.040 112 V CA -1.807 60.335 62.300 -0.264 0.000 1.149 112 V CB -0.326 31.288 31.823 -0.348 0.000 0.914 112 V HN -0.025 nan 8.190 nan 0.000 0.487 113 P HA 0.275 nan 4.420 nan 0.000 0.276 113 P C 0.049 177.322 177.300 -0.044 0.000 1.243 113 P CA -0.153 62.913 63.100 -0.055 0.000 0.768 113 P CB 0.436 32.112 31.700 -0.039 0.000 0.856 114 E N 4.006 124.186 120.200 -0.033 0.000 2.461 114 E HA -0.060 4.289 4.350 -0.002 0.000 0.263 114 E C -1.147 175.444 176.600 -0.014 0.000 1.143 114 E CA -0.809 55.577 56.400 -0.022 0.000 0.994 114 E CB -0.179 29.511 29.700 -0.016 0.000 0.973 114 E HN 0.411 nan 8.360 nan 0.000 0.457 115 P HA 0.005 nan 4.420 nan 0.000 0.236 115 P C 0.001 177.299 177.300 -0.004 0.000 1.172 115 P CA 0.962 64.061 63.100 -0.001 0.000 0.759 115 P CB 0.204 31.910 31.700 0.009 0.000 0.843 116 G N -1.953 106.836 108.800 -0.018 0.000 2.255 116 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.216 116 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.216 116 G C -1.186 173.693 174.900 -0.035 0.000 1.307 116 G CA -0.563 44.517 45.100 -0.033 0.000 1.162 116 G HN -0.084 nan 8.290 nan 0.000 0.494 117 V N 2.554 122.447 119.914 -0.035 0.000 2.555 117 V HA 0.433 4.551 4.120 -0.002 0.000 0.286 117 V C -1.645 174.443 176.094 -0.009 0.000 1.044 117 V CA -0.692 61.608 62.300 0.000 0.000 1.026 117 V CB 0.963 32.805 31.823 0.032 0.000 0.981 117 V HN 0.566 nan 8.190 nan 0.000 0.480 118 P HA 0.094 nan 4.420 nan 0.000 0.263 118 P C 1.146 178.459 177.300 0.023 0.000 1.195 118 P CA 0.226 63.343 63.100 0.027 0.000 0.762 118 P CB 0.452 32.176 31.700 0.040 0.000 0.799 119 T N 1.563 116.141 114.554 0.040 0.000 2.714 119 T HA -0.197 4.152 4.350 -0.002 0.000 0.268 119 T C 1.325 176.072 174.700 0.077 0.000 1.036 119 T CA 1.465 63.611 62.100 0.077 0.000 1.148 119 T CB -0.298 68.648 68.868 0.129 0.000 0.856 119 T HN 0.496 nan 8.240 nan 0.000 0.462 120 E N 0.229 120.458 120.200 0.049 0.000 2.427 120 E HA 0.026 4.375 4.350 -0.002 0.000 0.196 120 E C 2.224 178.848 176.600 0.040 0.000 1.028 120 E CA 0.589 57.008 56.400 0.032 0.000 0.864 120 E CB -0.255 29.453 29.700 0.012 0.000 0.813 120 E HN 0.439 nan 8.360 nan 0.000 0.514 121 T N 0.979 115.561 114.554 0.046 0.000 3.014 121 T HA 0.101 4.450 4.350 -0.002 0.000 0.263 121 T C 2.023 176.756 174.700 0.055 0.000 1.078 121 T CA 0.194 62.324 62.100 0.049 0.000 1.135 121 T CB 0.116 69.029 68.868 0.074 0.000 0.895 121 T HN 0.087 nan 8.240 nan 0.000 0.480 122 I N 1.142 121.745 120.570 0.055 0.000 2.133 122 I HA -0.145 4.024 4.170 -0.002 0.000 0.238 122 I C 2.623 178.874 176.117 0.224 0.000 1.074 122 I CA 1.236 62.581 61.300 0.076 0.000 1.342 122 I CB -0.334 37.619 38.000 -0.079 0.000 1.053 122 I HN 0.154 nan 8.210 nan 0.000 0.404 123 K N 0.966 121.525 120.400 0.265 0.000 2.059 123 K HA -0.320 3.998 4.320 -0.002 0.000 0.212 123 K C 1.738 178.526 176.600 0.314 0.000 1.050 123 K CA 2.586 59.040 56.287 0.278 0.000 0.927 123 K CB -0.222 32.255 32.500 -0.038 0.000 0.714 123 K HN 0.229 nan 8.250 nan 0.000 0.447 124 D N -0.095 120.406 120.400 0.168 0.000 2.097 124 D HA -0.098 4.541 4.640 -0.002 0.000 0.197 124 D C 2.034 178.426 176.300 0.152 0.000 0.984 124 D CA 1.389 55.472 54.000 0.140 0.000 0.826 124 D CB 0.070 40.904 40.800 0.057 0.000 0.973 124 D HN 0.231 nan 8.370 nan 0.000 0.460 125 M N -0.654 119.001 119.600 0.092 0.000 2.279 125 M HA -0.114 4.365 4.480 -0.002 0.000 0.264 125 M C 1.814 178.151 176.300 0.062 0.000 1.062 125 M CA 0.781 56.099 55.300 0.030 0.000 1.099 125 M CB -0.029 32.546 32.600 -0.043 0.000 1.394 125 M HN 0.157 nan 8.290 nan 0.000 0.426 126 M N -1.082 118.613 119.600 0.160 0.000 2.200 126 M HA -0.110 4.369 4.480 -0.002 0.000 0.265 126 M C 2.138 178.510 176.300 0.119 0.000 1.066 126 M CA 1.568 56.958 55.300 0.149 0.000 1.127 126 M CB -1.055 31.668 32.600 0.205 0.000 1.379 126 M HN 0.223 nan 8.290 nan 0.000 0.420 127 F N 1.642 121.582 119.950 -0.017 0.000 2.113 127 F HA -0.210 4.318 4.527 0.001 0.000 0.297 127 F C 2.408 178.064 175.800 -0.240 0.000 1.103 127 F CA 1.715 59.466 58.000 -0.414 0.000 1.248 127 F CB -0.350 38.422 39.000 -0.380 0.000 0.999 127 F HN 0.234 nan 8.300 nan 0.000 0.475 128 Q N -0.367 119.421 119.800 -0.020 0.000 2.170 128 Q HA -0.209 4.130 4.340 -0.002 0.000 0.203 128 Q C 2.128 178.045 176.000 -0.139 0.000 0.976 128 Q CA 1.584 57.339 55.803 -0.080 0.000 0.858 128 Q CB -0.428 28.304 28.738 -0.010 0.000 0.907 128 Q HN 0.453 nan 8.270 nan 0.000 0.433 129 L N 0.462 121.608 121.223 -0.129 0.000 2.005 129 L HA -0.141 4.198 4.340 -0.002 0.000 0.207 129 L C 1.936 178.681 176.870 -0.209 0.000 1.072 129 L CA 1.603 56.359 54.840 -0.141 0.000 0.744 129 L CB -0.462 41.535 42.059 -0.103 0.000 0.895 129 L HN 0.174 nan 8.230 nan 0.000 0.433 130 L N -0.812 120.253 121.223 -0.263 0.000 2.131 130 L HA -0.210 4.128 4.340 -0.002 0.000 0.210 130 L C 2.754 179.408 176.870 -0.360 0.000 1.092 130 L CA 1.076 55.730 54.840 -0.310 0.000 0.759 130 L CB -0.445 41.393 42.059 -0.369 0.000 0.903 130 L HN 0.282 nan 8.230 nan 0.000 0.435 131 R N 0.382 120.623 120.500 -0.431 0.000 2.070 131 R HA -0.114 4.225 4.340 -0.002 0.000 0.233 131 R C 2.227 178.388 176.300 -0.231 0.000 1.137 131 R CA 1.695 57.593 56.100 -0.337 0.000 0.945 131 R CB -1.000 29.112 30.300 -0.313 0.000 0.845 131 R HN 0.314 nan 8.270 nan 0.000 0.430 132 G N -0.083 108.577 108.800 -0.233 0.000 2.422 132 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.218 132 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.218 132 G C 1.228 175.941 174.900 -0.312 0.000 1.140 132 G CA 0.499 45.401 45.100 -0.330 0.000 0.775 132 G HN 0.239 nan 8.290 nan 0.000 0.545 133 L N 1.147 122.175 121.223 -0.325 0.000 2.005 133 L HA 0.002 4.340 4.340 -0.002 0.000 0.207 133 L C 2.376 178.919 176.870 -0.545 0.000 1.072 133 L CA 2.357 56.920 54.840 -0.463 0.000 0.744 133 L CB -0.723 41.084 42.059 -0.421 0.000 0.895 133 L HN 0.299 nan 8.230 nan 0.000 0.433 134 D N -1.636 118.559 120.400 -0.341 0.000 2.182 134 D HA -0.307 4.331 4.640 -0.002 0.000 0.201 134 D C 2.097 178.320 176.300 -0.128 0.000 0.986 134 D CA 1.142 55.033 54.000 -0.182 0.000 0.847 134 D CB -0.182 40.584 40.800 -0.057 0.000 0.942 134 D HN 0.330 nan 8.370 nan 0.000 0.467 135 F N 0.903 120.659 119.950 -0.324 0.000 2.051 135 F HA -0.083 4.442 4.527 -0.002 0.000 0.296 135 F C 1.873 177.572 175.800 -0.169 0.000 1.122 135 F CA 1.373 59.199 58.000 -0.290 0.000 1.201 135 F CB -0.679 37.940 39.000 -0.635 0.000 0.978 135 F HN -0.011 nan 8.300 nan 0.000 0.472 136 L N -0.280 120.631 121.223 -0.520 0.000 2.042 136 L HA -0.288 4.051 4.340 -0.002 0.000 0.210 136 L C 2.641 179.374 176.870 -0.229 0.000 1.076 136 L CA 2.025 56.547 54.840 -0.529 0.000 0.749 136 L CB -1.183 40.591 42.059 -0.475 0.000 0.893 136 L HN 0.312 nan 8.230 nan 0.000 0.432 137 H N -0.848 118.074 119.070 -0.247 0.000 2.389 137 H HA -0.122 4.432 4.556 -0.002 0.000 0.299 137 H C 2.582 177.775 175.328 -0.226 0.000 1.081 137 H CA 1.074 57.010 56.048 -0.186 0.000 1.345 137 H CB 0.142 29.829 29.762 -0.126 0.000 1.393 137 H HN 0.431 nan 8.280 nan 0.000 0.520 138 S N 0.565 116.164 115.700 -0.167 0.000 2.400 138 S HA -0.196 4.273 4.470 -0.002 0.000 0.232 138 S C 1.413 175.723 174.600 -0.484 0.000 1.025 138 S CA 1.185 59.187 58.200 -0.332 0.000 0.993 138 S CB -0.311 62.650 63.200 -0.398 0.000 0.808 138 S HN 0.558 nan 8.310 nan 0.000 0.478 139 H N 1.320 120.216 119.070 -0.291 0.000 2.538 139 H HA 0.354 4.909 4.556 -0.002 0.000 0.286 139 H C 0.183 175.407 175.328 -0.174 0.000 1.035 139 H CA 0.145 56.031 56.048 -0.271 0.000 1.169 139 H CB -0.098 29.394 29.762 -0.449 0.000 1.417 139 H HN 0.401 nan 8.280 nan 0.000 0.567 140 R N -0.095 120.352 120.500 -0.088 0.000 3.416 140 R HA -0.126 4.213 4.340 -0.002 0.000 0.263 140 R C -0.856 175.419 176.300 -0.042 0.000 1.053 140 R CA 0.194 56.253 56.100 -0.068 0.000 0.705 140 R CB -1.861 28.401 30.300 -0.062 0.000 1.124 140 R HN -0.027 nan 8.270 nan 0.000 0.444 141 V N 1.039 120.934 119.914 -0.032 0.000 2.448 141 V HA 0.388 4.507 4.120 -0.002 0.000 0.295 141 V C 0.362 176.477 176.094 0.035 0.000 1.025 141 V CA -0.742 61.547 62.300 -0.019 0.000 0.859 141 V CB 2.132 33.919 31.823 -0.059 0.000 0.988 141 V HN -0.002 nan 8.190 nan 0.000 0.431 142 V N 4.503 124.435 119.914 0.031 0.000 2.394 142 V HA 0.258 4.377 4.120 -0.002 0.000 0.282 142 V C 1.191 177.349 176.094 0.107 0.000 1.031 142 V CA -0.359 61.987 62.300 0.077 0.000 0.881 142 V CB 1.129 32.964 31.823 0.020 0.000 0.982 142 V HN 0.969 nan 8.190 nan 0.000 0.451 143 H N 5.383 124.486 119.070 0.055 0.000 2.293 143 H HA -0.100 4.454 4.556 -0.002 0.000 0.300 143 H C 1.678 177.046 175.328 0.067 0.000 1.082 143 H CA 2.303 58.378 56.048 0.046 0.000 1.308 143 H CB 0.367 30.125 29.762 -0.006 0.000 1.375 143 H HN 0.747 nan 8.280 nan 0.000 0.495 144 R N -1.125 119.555 120.500 0.300 0.000 2.096 144 R HA -0.168 4.171 4.340 -0.002 0.000 0.161 144 R C 0.102 176.522 176.300 0.201 0.000 0.862 144 R CA 1.569 57.786 56.100 0.195 0.000 1.853 144 R CB -1.846 28.521 30.300 0.113 0.000 0.810 144 R HN 0.421 nan 8.270 nan 0.000 0.653 145 D N 1.199 121.803 120.400 0.341 0.000 3.010 145 D HA 0.256 4.895 4.640 -0.002 0.000 0.347 145 D C -0.858 175.391 176.300 -0.085 0.000 1.340 145 D CA -0.397 53.697 54.000 0.157 0.000 0.858 145 D CB 0.007 40.897 40.800 0.149 0.000 1.111 145 D HN 0.009 nan 8.370 nan 0.000 0.482 146 L N 2.437 123.460 121.223 -0.333 0.000 2.418 146 L HA 0.264 4.603 4.340 -0.002 0.000 0.274 146 L C 0.020 176.662 176.870 -0.381 0.000 1.135 146 L CA 0.660 55.150 54.840 -0.583 0.000 0.870 146 L CB -0.098 41.693 42.059 -0.447 0.000 1.154 146 L HN 0.183 nan 8.230 nan 0.000 0.462 147 K N 3.119 123.248 120.400 -0.451 0.000 2.579 147 K HA 0.504 4.823 4.320 -0.002 0.000 0.284 147 K C -2.766 173.565 176.600 -0.449 0.000 0.990 147 K CA -1.619 54.245 56.287 -0.705 0.000 0.880 147 K CB 0.898 33.040 32.500 -0.597 0.000 1.488 147 K HN 0.011 nan 8.250 nan 0.000 0.425 148 P HA -0.215 nan 4.420 nan 0.000 0.217 148 P C 0.722 177.952 177.300 -0.118 0.000 1.151 148 P CA 1.497 64.488 63.100 -0.182 0.000 0.849 148 P CB 0.146 31.801 31.700 -0.076 0.000 0.787 149 Q N -0.761 118.967 119.800 -0.119 0.000 2.291 149 Q HA -0.120 4.219 4.340 -0.002 0.000 0.206 149 Q C 0.855 176.804 176.000 -0.085 0.000 0.976 149 Q CA 1.369 57.124 55.803 -0.081 0.000 0.875 149 Q CB -0.870 27.823 28.738 -0.074 0.000 0.927 149 Q HN 0.484 nan 8.270 nan 0.000 0.450 150 N N -0.722 117.921 118.700 -0.095 0.000 2.338 150 N HA 0.165 4.904 4.740 -0.002 0.000 0.251 150 N C -0.725 174.759 175.510 -0.043 0.000 1.199 150 N CA -0.037 52.979 53.050 -0.057 0.000 0.879 150 N CB 0.362 38.853 38.487 0.006 0.000 1.159 150 N HN 0.047 nan 8.380 nan 0.000 0.514 151 I N 1.635 122.158 120.570 -0.079 0.000 2.428 151 I HA 0.279 4.448 4.170 -0.002 0.000 0.279 151 I C -0.495 175.579 176.117 -0.072 0.000 1.040 151 I CA -0.748 60.506 61.300 -0.076 0.000 1.171 151 I CB 0.963 38.902 38.000 -0.102 0.000 1.312 151 I HN -0.002 nan 8.210 nan 0.000 0.470 152 L N 6.338 127.518 121.223 -0.071 0.000 2.395 152 L HA 0.485 4.824 4.340 -0.002 0.000 0.269 152 L C -0.228 176.597 176.870 -0.075 0.000 1.133 152 L CA -0.847 53.946 54.840 -0.078 0.000 0.812 152 L CB 1.166 43.164 42.059 -0.101 0.000 1.125 152 L HN 0.185 nan 8.230 nan 0.000 0.452 153 V N 1.231 121.103 119.914 -0.069 0.000 2.357 153 V HA 0.268 4.387 4.120 -0.002 0.000 0.284 153 V C 0.351 176.420 176.094 -0.042 0.000 1.018 153 V CA -0.563 61.688 62.300 -0.083 0.000 0.841 153 V CB 1.414 33.161 31.823 -0.126 0.000 0.991 153 V HN 0.836 nan 8.190 nan 0.000 0.437 154 T N 2.903 117.436 114.554 -0.034 0.000 2.813 154 T HA 0.075 4.423 4.350 -0.002 0.000 0.297 154 T C 1.548 176.260 174.700 0.021 0.000 1.036 154 T CA -0.143 61.958 62.100 0.000 0.000 1.044 154 T CB 1.067 69.939 68.868 0.006 0.000 0.993 154 T HN 0.698 nan 8.240 nan 0.000 0.535 155 S N 1.414 117.142 115.700 0.046 0.000 2.392 155 S HA -0.153 4.316 4.470 -0.002 0.000 0.232 155 S C 2.213 176.840 174.600 0.045 0.000 1.041 155 S CA 1.721 59.956 58.200 0.058 0.000 1.026 155 S CB -0.427 62.815 63.200 0.071 0.000 0.845 155 S HN 0.879 nan 8.310 nan 0.000 0.465 156 S N -0.052 115.668 115.700 0.033 0.000 2.603 156 S HA 0.375 4.844 4.470 -0.002 0.000 0.220 156 S C 1.338 175.944 174.600 0.010 0.000 0.967 156 S CA 0.569 58.783 58.200 0.024 0.000 0.920 156 S CB 0.096 63.309 63.200 0.021 0.000 0.773 156 S HN 0.807 nan 8.310 nan 0.000 0.529 157 G N 0.591 109.389 108.800 -0.004 0.000 2.132 157 G HA2 -0.212 3.746 3.960 -0.002 0.000 0.228 157 G HA3 -0.212 3.746 3.960 -0.002 0.000 0.228 157 G C -0.266 174.596 174.900 -0.063 0.000 1.000 157 G CA -0.202 44.873 45.100 -0.042 0.000 0.693 157 G HN 0.549 nan 8.290 nan 0.000 0.515 158 Q N -0.133 119.641 119.800 -0.043 0.000 2.243 158 Q HA 0.474 4.813 4.340 -0.002 0.000 0.252 158 Q C 0.376 176.343 176.000 -0.055 0.000 0.909 158 Q CA -0.693 55.087 55.803 -0.039 0.000 0.922 158 Q CB 1.141 29.868 28.738 -0.018 0.000 1.215 158 Q HN 0.262 nan 8.270 nan 0.000 0.427 159 I N 3.042 123.578 120.570 -0.057 0.000 2.441 159 I HA 0.205 4.373 4.170 -0.002 0.000 0.287 159 I C 0.075 176.168 176.117 -0.039 0.000 1.049 159 I CA 0.230 61.492 61.300 -0.064 0.000 1.381 159 I CB 0.533 38.491 38.000 -0.070 0.000 1.409 159 I HN 0.401 nan 8.210 nan 0.000 0.523 160 K N 6.741 127.119 120.400 -0.038 0.000 2.578 160 K HA 0.495 4.814 4.320 -0.002 0.000 0.250 160 K C -0.915 175.684 176.600 -0.002 0.000 0.955 160 K CA -0.680 55.600 56.287 -0.013 0.000 0.825 160 K CB 2.264 34.755 32.500 -0.016 0.000 1.151 160 K HN 0.409 nan 8.250 nan 0.000 0.432 161 L N 2.354 123.598 121.223 0.034 0.000 2.461 161 L HA 0.415 4.753 4.340 -0.002 0.000 0.272 161 L C 0.392 177.398 176.870 0.226 0.000 1.197 161 L CA 0.048 54.952 54.840 0.107 0.000 0.836 161 L CB 0.678 42.774 42.059 0.062 0.000 1.105 161 L HN 0.741 nan 8.230 nan 0.000 0.477 162 A N 1.112 124.063 122.820 0.218 0.000 2.552 162 A HA 0.514 4.833 4.320 -0.002 0.000 0.288 162 A C -0.297 177.280 177.584 -0.012 0.000 1.193 162 A CA -0.362 51.661 52.037 -0.023 0.000 0.713 162 A CB 1.230 20.106 19.000 -0.207 0.000 1.305 162 A HN 0.717 nan 8.150 nan 0.000 0.424 163 D N -1.338 118.840 120.400 -0.372 0.000 2.689 163 D HA -0.150 4.489 4.640 -0.002 0.000 0.237 163 D C -0.514 175.609 176.300 -0.295 0.000 1.148 163 D CA 1.900 55.728 54.000 -0.287 0.000 0.656 163 D CB -1.443 39.298 40.800 -0.099 0.000 1.050 163 D HN 0.920 nan 8.370 nan 0.000 0.426 164 F N -3.362 116.360 119.950 -0.379 0.000 2.620 164 F HA 0.709 5.236 4.527 -0.001 0.000 0.320 164 F C 1.416 177.077 175.800 -0.232 0.000 1.069 164 F CA -0.381 57.316 58.000 -0.504 0.000 0.953 164 F CB 1.378 39.921 39.000 -0.763 0.000 1.322 164 F HN -0.017 nan 8.300 nan 0.000 0.479 165 G N 0.362 109.195 108.800 0.055 0.000 2.176 165 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.253 165 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.253 165 G C -0.708 174.179 174.900 -0.022 0.000 0.979 165 G CA 0.271 45.401 45.100 0.050 0.000 0.641 165 G HN 0.759 nan 8.290 nan 0.000 0.530 182 T N 4.381 118.774 114.554 -0.269 0.000 2.794 182 T HA 0.659 5.008 4.350 -0.002 0.000 0.280 182 T C 0.415 174.942 174.700 -0.288 0.000 0.987 182 T CA -0.575 61.198 62.100 -0.546 0.000 0.993 182 T CB 1.395 69.645 68.868 -1.031 0.000 0.939 182 T HN 0.702 nan 8.240 nan 0.000 0.449 183 L N 1.855 122.955 121.223 -0.205 0.000 2.667 183 L HA 0.267 4.606 4.340 -0.002 0.000 0.232 183 L C 1.236 178.204 176.870 0.163 0.000 1.138 183 L CA -0.597 54.263 54.840 0.033 0.000 0.921 183 L CB -0.141 41.973 42.059 0.092 0.000 1.180 183 L HN 0.689 nan 8.230 nan 0.000 0.487 184 W N -0.441 120.815 121.300 -0.074 0.000 2.538 184 W HA -0.097 4.561 4.660 -0.003 0.000 0.254 184 W C 1.150 177.399 176.519 -0.450 0.000 1.249 184 W CA 0.208 57.381 57.345 -0.287 0.000 1.253 184 W CB -1.071 28.083 29.460 -0.510 0.000 1.130 184 W HN 0.268 nan 8.180 nan 0.000 0.618 185 Y N -0.716 119.790 120.300 0.343 0.000 2.527 185 Y HA 0.286 4.835 4.550 -0.002 0.000 0.247 185 Y C 1.145 177.231 175.900 0.311 0.000 1.138 185 Y CA -1.009 57.287 58.100 0.326 0.000 1.228 185 Y CB -0.250 38.323 38.460 0.189 0.000 1.252 185 Y HN -0.422 nan 8.280 nan 0.000 0.531 186 R N 1.788 122.448 120.500 0.267 0.000 2.537 186 R HA 0.411 4.750 4.340 -0.002 0.000 0.280 186 R C 0.357 176.565 176.300 -0.154 0.000 1.058 186 R CA -0.031 56.122 56.100 0.089 0.000 1.057 186 R CB 0.493 30.799 30.300 0.010 0.000 0.973 186 R HN 0.218 nan 8.270 nan 0.000 0.438 187 A N 5.457 128.101 122.820 -0.295 0.000 2.386 187 A HA 0.291 4.610 4.320 -0.002 0.000 0.248 187 A C -1.334 175.707 177.584 -0.905 0.000 1.082 187 A CA -1.247 50.259 52.037 -0.885 0.000 0.789 187 A CB 0.146 18.898 19.000 -0.413 0.000 1.025 187 A HN 0.413 nan 8.150 nan 0.000 0.490 188 P HA -0.262 nan 4.420 nan 0.000 0.215 188 P C 1.365 178.190 177.300 -0.791 0.000 1.163 188 P CA 1.929 64.395 63.100 -1.057 0.000 0.894 188 P CB 0.038 30.837 31.700 -1.502 0.000 0.791 189 E N -0.395 119.334 120.200 -0.784 0.000 2.160 189 E HA -0.129 4.220 4.350 -0.002 0.000 0.195 189 E C 1.855 178.174 176.600 -0.468 0.000 0.991 189 E CA 1.381 57.418 56.400 -0.605 0.000 0.810 189 E CB -1.326 28.049 29.700 -0.543 0.000 0.742 189 E HN 0.128 nan 8.360 nan 0.000 0.466 190 V N 1.672 121.376 119.914 -0.351 0.000 2.407 190 V HA -0.173 3.946 4.120 -0.002 0.000 0.245 190 V C 2.612 178.658 176.094 -0.080 0.000 1.041 190 V CA 1.104 63.339 62.300 -0.108 0.000 1.040 190 V CB -0.462 31.370 31.823 0.016 0.000 0.671 190 V HN 0.172 nan 8.190 nan 0.000 0.455 191 L N -0.517 120.598 121.223 -0.181 0.000 2.012 191 L HA -0.188 4.151 4.340 -0.002 0.000 0.210 191 L C 2.270 179.080 176.870 -0.099 0.000 1.073 191 L CA 1.613 56.378 54.840 -0.125 0.000 0.748 191 L CB -0.516 41.434 42.059 -0.181 0.000 0.891 191 L HN 0.292 nan 8.230 nan 0.000 0.431 192 L N -0.938 120.172 121.223 -0.189 0.000 2.551 192 L HA -0.082 4.256 4.340 -0.002 0.000 0.228 192 L C 0.741 177.543 176.870 -0.113 0.000 1.153 192 L CA 0.293 55.045 54.840 -0.148 0.000 0.851 192 L CB -0.321 41.566 42.059 -0.286 0.000 0.959 192 L HN 0.376 nan 8.230 nan 0.000 0.451 193 Q N -0.805 118.925 119.800 -0.118 0.000 2.487 193 Q HA -0.251 4.087 4.340 -0.002 0.000 0.279 193 Q C 1.088 176.956 176.000 -0.221 0.000 1.228 193 Q CA 0.500 56.275 55.803 -0.048 0.000 0.873 193 Q CB -1.411 27.370 28.738 0.073 0.000 1.260 193 Q HN 0.507 nan 8.270 nan 0.000 0.471 194 S N -0.638 114.813 115.700 -0.415 0.000 2.356 194 S HA 0.204 4.673 4.470 -0.002 0.000 0.179 194 S C 0.767 175.021 174.600 -0.577 0.000 0.940 194 S CA 0.590 58.554 58.200 -0.394 0.000 0.955 194 S CB 0.393 63.377 63.200 -0.360 0.000 0.861 194 S HN 0.569 nan 8.310 nan 0.000 0.527 195 S N -0.782 114.529 115.700 -0.648 0.000 2.747 195 S HA 0.650 5.119 4.470 -0.002 0.000 0.300 195 S C -1.296 172.786 174.600 -0.864 0.000 1.121 195 S CA -0.570 57.276 58.200 -0.590 0.000 0.995 195 S CB 0.967 63.972 63.200 -0.326 0.000 1.113 195 S HN 0.547 nan 8.310 nan 0.000 0.547 196 Y N -0.578 119.663 120.300 -0.099 0.000 2.811 196 Y HA 0.570 5.119 4.550 -0.002 0.000 0.245 196 Y C 0.744 176.593 175.900 -0.086 0.000 1.041 196 Y CA -0.669 57.378 58.100 -0.089 0.000 1.110 196 Y CB -0.260 38.160 38.460 -0.067 0.000 1.212 196 Y HN 0.989 nan 8.280 nan 0.000 0.635 197 A N 0.200 123.007 122.820 -0.021 0.000 2.296 197 A HA 0.340 4.659 4.320 -0.002 0.000 0.276 197 A C 1.742 179.271 177.584 -0.092 0.000 1.356 197 A CA 0.523 52.524 52.037 -0.059 0.000 0.825 197 A CB -0.153 18.792 19.000 -0.091 0.000 1.308 197 A HN 0.413 nan 8.150 nan 0.000 0.515 198 T N -3.266 111.171 114.554 -0.196 0.000 3.035 198 T HA 0.051 4.400 4.350 -0.002 0.000 0.268 198 T C -1.151 173.426 174.700 -0.205 0.000 1.109 198 T CA 1.061 62.939 62.100 -0.370 0.000 1.119 198 T CB -1.085 67.257 68.868 -0.876 0.000 0.900 198 T HN 0.368 nan 8.240 nan 0.000 0.503 199 P HA 0.060 nan 4.420 nan 0.000 0.222 199 P C 1.700 179.029 177.300 0.049 0.000 1.147 199 P CA 0.233 63.326 63.100 -0.012 0.000 0.790 199 P CB -0.223 31.458 31.700 -0.031 0.000 0.780 200 V N 0.664 120.589 119.914 0.017 0.000 2.317 200 V HA -0.284 3.835 4.120 -0.002 0.000 0.251 200 V C 1.874 178.056 176.094 0.147 0.000 1.065 200 V CA 2.214 64.549 62.300 0.059 0.000 1.049 200 V CB -1.094 30.758 31.823 0.048 0.000 0.651 200 V HN 0.174 nan 8.190 nan 0.000 0.450 201 D N -0.514 119.977 120.400 0.152 0.000 2.219 201 D HA -0.078 4.560 4.640 -0.002 0.000 0.205 201 D C 2.053 178.445 176.300 0.153 0.000 0.970 201 D CA 0.728 54.828 54.000 0.168 0.000 0.851 201 D CB -0.057 40.888 40.800 0.242 0.000 0.943 201 D HN 0.252 nan 8.370 nan 0.000 0.488 202 L N 0.136 121.464 121.223 0.175 0.000 2.156 202 L HA -0.090 4.249 4.340 -0.002 0.000 0.208 202 L C 2.208 179.160 176.870 0.136 0.000 1.095 202 L CA 0.815 55.733 54.840 0.129 0.000 0.770 202 L CB -0.990 41.143 42.059 0.124 0.000 0.914 202 L HN 0.330 nan 8.230 nan 0.000 0.439 203 W N 0.946 122.265 121.300 0.033 0.000 2.358 203 W HA -0.203 4.457 4.660 -0.001 0.000 0.303 203 W C 2.281 178.860 176.519 0.100 0.000 1.208 203 W CA 1.588 58.956 57.345 0.039 0.000 1.274 203 W CB -0.173 29.276 29.460 -0.019 0.000 1.138 203 W HN 0.130 nan 8.180 nan 0.000 0.515 204 S N 0.887 116.759 115.700 0.287 0.000 2.382 204 S HA -0.186 4.283 4.470 -0.002 0.000 0.228 204 S C 1.887 176.552 174.600 0.107 0.000 1.027 204 S CA 1.614 59.959 58.200 0.242 0.000 0.991 204 S CB -0.740 62.560 63.200 0.168 0.000 0.823 204 S HN 0.128 nan 8.310 nan 0.000 0.469 205 V N 1.738 121.678 119.914 0.044 0.000 2.295 205 V HA -0.149 3.970 4.120 -0.002 0.000 0.246 205 V C 2.640 178.758 176.094 0.040 0.000 1.049 205 V CA 1.951 64.258 62.300 0.012 0.000 1.024 205 V CB -1.500 30.308 31.823 -0.025 0.000 0.648 205 V HN 0.586 nan 8.190 nan 0.000 0.447 206 G N -1.109 107.677 108.800 -0.024 0.000 2.446 206 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.217 206 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.217 206 G C 1.763 176.665 174.900 0.003 0.000 1.168 206 G CA 1.418 46.503 45.100 -0.025 0.000 0.771 206 G HN 0.536 nan 8.290 nan 0.000 0.551 207 C N 0.656 119.924 119.300 -0.053 0.000 2.413 207 C HA -0.010 4.449 4.460 -0.002 0.000 0.277 207 C C 2.790 177.909 174.990 0.215 0.000 1.265 207 C CA 0.300 59.369 59.018 0.085 0.000 1.752 207 C CB -0.777 27.119 27.740 0.260 0.000 1.998 207 C HN 0.409 nan 8.230 nan 0.000 0.489 208 I N -0.017 120.689 120.570 0.226 0.000 2.286 208 I HA -0.111 4.058 4.170 -0.002 0.000 0.245 208 I C 2.352 178.615 176.117 0.243 0.000 1.104 208 I CA 1.463 62.883 61.300 0.201 0.000 1.397 208 I CB -1.552 36.495 38.000 0.079 0.000 1.072 208 I HN 0.226 nan 8.210 nan 0.000 0.417 209 F N 2.573 122.554 119.950 0.052 0.000 2.095 209 F HA -0.220 4.306 4.527 -0.003 0.000 0.298 209 F C 2.541 178.447 175.800 0.178 0.000 1.104 209 F CA 1.398 59.448 58.000 0.083 0.000 1.232 209 F CB -0.737 38.276 39.000 0.022 0.000 0.987 209 F HN 0.055 nan 8.300 nan 0.000 0.475 210 A N -0.332 122.558 122.820 0.118 0.000 1.902 210 A HA -0.237 4.082 4.320 -0.002 0.000 0.217 210 A C 2.226 179.870 177.584 0.099 0.000 1.181 210 A CA 1.644 53.670 52.037 -0.017 0.000 0.623 210 A CB -1.034 17.887 19.000 -0.133 0.000 0.818 210 A HN 0.525 nan 8.150 nan 0.000 0.443 211 E N -0.774 119.496 120.200 0.116 0.000 2.409 211 E HA -0.092 4.257 4.350 -0.002 0.000 0.198 211 E C 1.769 178.438 176.600 0.115 0.000 1.024 211 E CA 0.625 57.098 56.400 0.122 0.000 0.861 211 E CB -0.154 29.656 29.700 0.183 0.000 0.788 211 E HN 0.683 nan 8.360 nan 0.000 0.521 212 M N -0.838 118.829 119.600 0.111 0.000 2.388 212 M HA -0.012 4.467 4.480 -0.002 0.000 0.265 212 M C 1.189 177.406 176.300 -0.138 0.000 1.088 212 M CA 0.809 56.106 55.300 -0.005 0.000 1.134 212 M CB 0.049 32.632 32.600 -0.028 0.000 1.384 212 M HN 0.128 nan 8.290 nan 0.000 0.447 213 F N 0.448 120.390 119.950 -0.013 0.000 2.123 213 F HA 0.019 4.544 4.527 -0.004 0.000 0.289 213 F C 2.507 178.288 175.800 -0.033 0.000 1.099 213 F CA 1.106 59.080 58.000 -0.043 0.000 1.234 213 F CB -0.429 38.498 39.000 -0.123 0.000 1.034 213 F HN -0.061 nan 8.300 nan 0.000 0.479 214 R N 0.044 120.638 120.500 0.157 0.000 2.148 214 R HA -0.019 4.319 4.340 -0.002 0.000 0.227 214 R C 0.690 177.018 176.300 0.046 0.000 1.103 214 R CA 0.824 56.965 56.100 0.069 0.000 0.983 214 R CB -0.262 30.056 30.300 0.030 0.000 0.874 214 R HN 0.147 nan 8.270 nan 0.000 0.451 215 R N -0.426 120.107 120.500 0.054 0.000 4.000 215 R HA -0.189 4.150 4.340 -0.002 0.000 0.348 215 R C -0.781 175.548 176.300 0.048 0.000 1.204 215 R CA 1.211 57.338 56.100 0.046 0.000 0.987 215 R CB -1.189 29.123 30.300 0.021 0.000 1.446 215 R HN 0.224 nan 8.270 nan 0.000 0.555 216 K N -0.213 120.212 120.400 0.040 0.000 2.498 216 K HA 0.381 4.700 4.320 -0.002 0.000 0.254 216 K C -2.747 173.854 176.600 0.002 0.000 0.933 216 K CA -2.128 54.170 56.287 0.018 0.000 0.806 216 K CB 2.633 35.122 32.500 -0.018 0.000 1.301 216 K HN -0.284 nan 8.250 nan 0.000 0.432 217 P HA -0.088 nan 4.420 nan 0.000 0.266 217 P C 0.153 177.331 177.300 -0.202 0.000 1.193 217 P CA -0.171 62.899 63.100 -0.051 0.000 0.770 217 P CB 0.522 32.154 31.700 -0.113 0.000 0.836 218 L N 3.448 124.496 121.223 -0.291 0.000 2.071 218 L HA 0.208 4.547 4.340 -0.002 0.000 0.201 218 L C 0.318 176.782 176.870 -0.676 0.000 1.076 218 L CA 1.705 56.199 54.840 -0.577 0.000 0.755 218 L CB -0.581 40.937 42.059 -0.901 0.000 0.915 218 L HN 0.160 nan 8.230 nan 0.000 0.445 219 F N 0.713 120.556 119.950 -0.178 0.000 2.308 219 F HA 0.471 4.997 4.527 -0.002 0.000 0.370 219 F C 0.644 176.261 175.800 -0.306 0.000 1.100 219 F CA -0.486 57.414 58.000 -0.166 0.000 1.108 219 F CB 0.410 39.394 39.000 -0.026 0.000 1.293 219 F HN -0.141 nan 8.300 nan 0.000 0.478 220 R N 2.000 122.305 120.500 -0.324 0.000 3.752 220 R HA 0.365 4.704 4.340 -0.002 0.000 0.291 220 R C 0.636 176.719 176.300 -0.361 0.000 1.433 220 R CA -0.388 55.202 56.100 -0.850 0.000 1.518 220 R CB 0.055 29.818 30.300 -0.895 0.000 1.413 220 R HN 0.832 nan 8.270 nan 0.000 0.676 221 G N -0.656 108.131 108.800 -0.023 0.000 2.634 221 G HA2 0.029 3.988 3.960 -0.002 0.000 0.255 221 G HA3 0.029 3.988 3.960 -0.002 0.000 0.255 221 G C 0.353 175.389 174.900 0.226 0.000 1.205 221 G CA -0.430 44.743 45.100 0.121 0.000 0.884 221 G HN 0.376 nan 8.290 nan 0.000 0.549 222 S N -1.022 114.780 115.700 0.170 0.000 2.523 222 S HA 0.310 4.779 4.470 -0.002 0.000 0.217 222 S C 0.705 175.392 174.600 0.144 0.000 0.996 222 S CA 0.333 58.637 58.200 0.174 0.000 0.921 222 S CB 0.168 63.438 63.200 0.118 0.000 0.829 222 S HN 1.081 nan 8.310 nan 0.000 0.495 223 S N -0.190 115.589 115.700 0.132 0.000 2.636 223 S HA 0.409 4.878 4.470 -0.002 0.000 0.268 223 S C -0.471 174.188 174.600 0.099 0.000 1.159 223 S CA -0.699 57.562 58.200 0.102 0.000 0.815 223 S CB 0.581 63.831 63.200 0.083 0.000 1.130 223 S HN -0.134 nan 8.310 nan 0.000 0.471 224 D N 1.055 121.502 120.400 0.078 0.000 2.127 224 D HA -0.149 4.490 4.640 -0.002 0.000 0.190 224 D C 2.182 178.540 176.300 0.096 0.000 1.000 224 D CA 2.367 56.408 54.000 0.068 0.000 0.839 224 D CB -0.689 40.146 40.800 0.058 0.000 0.955 224 D HN 0.605 nan 8.370 nan 0.000 0.446 225 V N -0.673 119.315 119.914 0.125 0.000 2.358 225 V HA -0.181 3.938 4.120 -0.002 0.000 0.246 225 V C 2.047 178.264 176.094 0.206 0.000 1.047 225 V CA 2.083 64.500 62.300 0.195 0.000 1.035 225 V CB -0.807 31.101 31.823 0.141 0.000 0.658 225 V HN -0.010 nan 8.190 nan 0.000 0.452 226 D N 0.085 120.570 120.400 0.142 0.000 2.117 226 D HA -0.228 4.411 4.640 -0.002 0.000 0.197 226 D C 2.176 178.551 176.300 0.125 0.000 0.987 226 D CA 1.823 55.904 54.000 0.135 0.000 0.829 226 D CB -0.220 40.645 40.800 0.108 0.000 0.961 226 D HN 0.506 nan 8.370 nan 0.000 0.460 227 Q N -0.161 119.705 119.800 0.110 0.000 2.030 227 Q HA -0.120 4.219 4.340 -0.002 0.000 0.204 227 Q C 2.073 178.070 176.000 -0.006 0.000 0.986 227 Q CA 1.299 57.150 55.803 0.080 0.000 0.843 227 Q CB -0.846 27.945 28.738 0.088 0.000 0.904 227 Q HN 0.388 nan 8.270 nan 0.000 0.420 228 L N -0.053 121.157 121.223 -0.020 0.000 2.191 228 L HA 0.004 4.343 4.340 -0.002 0.000 0.212 228 L C 1.903 178.681 176.870 -0.152 0.000 1.103 228 L CA 2.254 57.004 54.840 -0.150 0.000 0.769 228 L CB -1.049 40.928 42.059 -0.136 0.000 0.908 228 L HN 0.335 nan 8.230 nan 0.000 0.438 229 G N -0.831 108.025 108.800 0.094 0.000 2.414 229 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.215 229 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.215 229 G C 1.609 176.559 174.900 0.083 0.000 1.188 229 G CA 0.564 45.781 45.100 0.195 0.000 0.783 229 G HN 0.391 nan 8.290 nan 0.000 0.537 230 K N -0.074 120.372 120.400 0.075 0.000 2.211 230 K HA 0.014 4.333 4.320 -0.002 0.000 0.204 230 K C 2.368 179.019 176.600 0.084 0.000 1.047 230 K CA 0.667 57.013 56.287 0.098 0.000 0.935 230 K CB -0.176 32.403 32.500 0.132 0.000 0.728 230 K HN 0.354 nan 8.250 nan 0.000 0.452 231 I N 1.102 121.584 120.570 -0.147 0.000 2.162 231 I HA -0.267 3.902 4.170 -0.002 0.000 0.238 231 I C 2.155 178.195 176.117 -0.130 0.000 1.076 231 I CA 1.138 62.158 61.300 -0.467 0.000 1.353 231 I CB -0.203 37.456 38.000 -0.567 0.000 1.063 231 I HN 0.067 nan 8.210 nan 0.000 0.408 232 L N 0.290 121.451 121.223 -0.103 0.000 2.261 232 L HA -0.236 4.103 4.340 -0.002 0.000 0.216 232 L C 1.944 178.829 176.870 0.025 0.000 1.114 232 L CA 0.913 55.726 54.840 -0.045 0.000 0.777 232 L CB -0.782 41.201 42.059 -0.126 0.000 0.910 232 L HN 0.325 nan 8.230 nan 0.000 0.440 233 D N -0.255 120.175 120.400 0.051 0.000 2.144 233 D HA -0.133 4.506 4.640 -0.002 0.000 0.199 233 D C 2.231 178.579 176.300 0.080 0.000 0.984 233 D CA 1.173 55.222 54.000 0.082 0.000 0.834 233 D CB 0.142 40.999 40.800 0.095 0.000 0.955 233 D HN 0.190 nan 8.370 nan 0.000 0.465 234 V N 1.621 121.571 119.914 0.059 0.000 2.341 234 V HA -0.099 4.020 4.120 -0.002 0.000 0.240 234 V C 2.458 178.605 176.094 0.090 0.000 1.035 234 V CA 1.044 63.360 62.300 0.027 0.000 1.033 234 V CB -0.363 31.431 31.823 -0.049 0.000 0.678 234 V HN 0.212 nan 8.190 nan 0.000 0.464 235 I N -0.912 119.726 120.570 0.113 0.000 3.059 235 I HA 0.488 4.657 4.170 -0.002 0.000 0.270 235 I C 1.016 177.184 176.117 0.085 0.000 1.238 235 I CA 0.845 62.217 61.300 0.119 0.000 1.478 235 I CB -0.557 37.552 38.000 0.181 0.000 1.097 235 I HN 0.395 nan 8.210 nan 0.000 0.455 236 G N 1.901 110.738 108.800 0.062 0.000 2.733 236 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.686 236 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.686 236 G C -0.841 174.050 174.900 -0.014 0.000 1.373 236 G CA -0.599 44.521 45.100 0.033 0.000 0.838 236 G HN 0.233 nan 8.290 nan 0.000 0.588 237 L N 2.987 124.190 121.223 -0.034 0.000 2.628 237 L HA 0.199 4.538 4.340 -0.002 0.000 0.274 237 L C 0.585 177.381 176.870 -0.125 0.000 1.209 237 L CA -0.097 54.688 54.840 -0.093 0.000 0.930 237 L CB 0.471 42.487 42.059 -0.072 0.000 1.183 237 L HN 0.578 nan 8.230 nan 0.000 0.492 238 P HA -0.042 nan 4.420 nan 0.000 0.219 238 P C 0.376 177.609 177.300 -0.110 0.000 1.146 238 P CA 1.154 64.091 63.100 -0.271 0.000 0.808 238 P CB 0.195 31.403 31.700 -0.820 0.000 0.779 239 G N 0.890 109.635 108.800 -0.090 0.000 3.338 239 G HA2 -0.156 3.802 3.960 -0.002 0.000 0.686 239 G HA3 -0.156 3.802 3.960 -0.002 0.000 0.686 239 G C 0.279 175.172 174.900 -0.011 0.000 1.053 239 G CA -0.013 45.060 45.100 -0.044 0.000 0.852 239 G HN 0.108 nan 8.290 nan 0.000 0.545 240 E N 0.473 120.656 120.200 -0.028 0.000 2.200 240 E HA -0.268 4.081 4.350 -0.002 0.000 0.211 240 E C 2.205 178.848 176.600 0.072 0.000 1.048 240 E CA 2.508 58.909 56.400 0.003 0.000 0.851 240 E CB -0.036 29.645 29.700 -0.032 0.000 0.747 240 E HN 0.844 nan 8.360 nan 0.000 0.462 241 E N -0.140 120.089 120.200 0.050 0.000 2.147 241 E HA -0.245 4.104 4.350 -0.002 0.000 0.199 241 E C 0.503 177.159 176.600 0.093 0.000 1.005 241 E CA 1.649 58.085 56.400 0.060 0.000 0.810 241 E CB -0.132 29.593 29.700 0.042 0.000 0.736 241 E HN 0.263 nan 8.360 nan 0.000 0.460 242 D N -0.557 119.911 120.400 0.113 0.000 2.358 242 D HA 0.014 4.652 4.640 -0.002 0.000 0.224 242 D C -0.657 175.797 176.300 0.255 0.000 1.123 242 D CA -0.001 54.095 54.000 0.160 0.000 0.833 242 D CB -0.222 40.679 40.800 0.167 0.000 0.946 242 D HN 0.250 nan 8.370 nan 0.000 0.505 243 W N 2.519 123.840 121.300 0.034 0.000 2.478 243 W HA 0.287 4.946 4.660 -0.002 0.000 0.318 243 W C -2.554 174.002 176.519 0.062 0.000 1.062 243 W CA -2.238 55.148 57.345 0.070 0.000 1.210 243 W CB 1.295 30.735 29.460 -0.034 0.000 1.325 243 W HN -0.185 nan 8.180 nan 0.000 0.496 244 P HA -0.025 nan 4.420 nan 0.000 0.263 244 P C -0.154 177.235 177.300 0.148 0.000 1.175 244 P CA 0.709 63.797 63.100 -0.021 0.000 0.761 244 P CB 0.472 32.054 31.700 -0.197 0.000 0.794 245 R N 2.655 123.210 120.500 0.091 0.000 3.179 245 R HA 0.108 4.446 4.340 -0.002 0.000 0.317 245 R C 0.418 176.758 176.300 0.066 0.000 1.331 245 R CA 0.155 56.315 56.100 0.101 0.000 1.184 245 R CB -0.091 30.252 30.300 0.070 0.000 1.408 245 R HN 0.634 nan 8.270 nan 0.000 0.598 246 D N -1.784 118.653 120.400 0.061 0.000 2.337 246 D HA -0.055 4.584 4.640 -0.002 0.000 0.349 246 D C 0.663 176.990 176.300 0.044 0.000 1.123 246 D CA -0.042 53.980 54.000 0.038 0.000 0.887 246 D CB -0.101 40.703 40.800 0.006 0.000 1.396 246 D HN 0.045 nan 8.370 nan 0.000 0.510 247 V N -0.384 119.568 119.914 0.063 0.000 3.319 247 V HA 0.633 4.752 4.120 -0.002 0.000 0.303 247 V C 1.656 177.819 176.094 0.115 0.000 1.094 247 V CA 0.303 62.646 62.300 0.072 0.000 1.106 247 V CB 1.177 33.040 31.823 0.067 0.000 1.099 247 V HN 0.112 nan 8.190 nan 0.000 0.476 248 A N 2.080 124.963 122.820 0.105 0.000 2.081 248 A HA 0.394 4.713 4.320 -0.002 0.000 0.214 248 A C 1.061 178.726 177.584 0.135 0.000 1.158 248 A CA 0.238 52.334 52.037 0.099 0.000 0.724 248 A CB -0.458 18.584 19.000 0.071 0.000 0.826 248 A HN 0.767 nan 8.150 nan 0.000 0.463 249 L N 1.813 123.167 121.223 0.219 0.000 2.261 249 L HA 0.304 4.642 4.340 -0.002 0.000 0.289 249 L C -2.554 174.566 176.870 0.416 0.000 1.059 249 L CA -2.060 52.962 54.840 0.302 0.000 0.816 249 L CB 1.366 43.680 42.059 0.425 0.000 1.191 249 L HN 0.060 nan 8.230 nan 0.000 0.431 250 P HA 0.124 nan 4.420 nan 0.000 0.274 250 P C 0.261 177.255 177.300 -0.511 0.000 1.231 250 P CA -0.585 62.433 63.100 -0.137 0.000 0.790 250 P CB 0.746 32.364 31.700 -0.135 0.000 0.951 251 R N 1.646 121.396 120.500 -1.250 0.000 2.159 251 R HA -0.227 4.112 4.340 -0.002 0.000 0.237 251 R C 1.378 177.313 176.300 -0.607 0.000 1.131 251 R CA 1.706 56.876 56.100 -1.549 0.000 0.982 251 R CB -0.271 29.254 30.300 -1.291 0.000 0.868 251 R HN 0.372 nan 8.270 nan 0.000 0.453 252 Q N -0.058 119.488 119.800 -0.423 0.000 2.291 252 Q HA 0.009 4.348 4.340 -0.002 0.000 0.206 252 Q C 1.681 177.491 176.000 -0.316 0.000 0.976 252 Q CA 1.440 57.082 55.803 -0.268 0.000 0.875 252 Q CB -0.045 28.589 28.738 -0.172 0.000 0.927 252 Q HN 0.460 nan 8.270 nan 0.000 0.450 253 A N -0.875 121.724 122.820 -0.368 0.000 2.239 253 A HA 0.098 4.417 4.320 -0.002 0.000 0.209 253 A C -0.198 176.739 177.584 -1.079 0.000 1.171 253 A CA 0.447 52.128 52.037 -0.594 0.000 0.768 253 A CB -0.164 18.485 19.000 -0.585 0.000 0.790 253 A HN 0.202 nan 8.150 nan 0.000 0.478 254 F N -2.223 117.375 119.950 -0.586 0.000 2.603 254 F HA 0.665 5.191 4.527 -0.001 0.000 0.317 254 F C 0.229 175.471 175.800 -0.929 0.000 1.066 254 F CA -0.837 56.795 58.000 -0.614 0.000 0.941 254 F CB 1.510 40.367 39.000 -0.238 0.000 1.291 254 F HN 0.195 nan 8.300 nan 0.000 0.472 259 A N 2.493 125.348 122.820 0.058 0.000 2.507 259 A HA 0.526 4.844 4.320 -0.002 0.000 0.235 259 A C 0.492 178.128 177.584 0.087 0.000 1.070 259 A CA 0.369 52.450 52.037 0.074 0.000 0.768 259 A CB -0.074 18.965 19.000 0.064 0.000 1.011 259 A HN 1.266 nan 8.150 nan 0.000 0.502 260 Q N 0.308 120.179 119.800 0.119 0.000 2.418 260 Q HA 0.588 4.927 4.340 -0.002 0.000 0.282 260 Q C -2.985 173.106 176.000 0.151 0.000 1.044 260 Q CA -2.184 53.699 55.803 0.134 0.000 0.813 260 Q CB 0.775 29.622 28.738 0.180 0.000 1.428 260 Q HN 0.394 nan 8.270 nan 0.000 0.402 261 P HA -0.104 nan 4.420 nan 0.000 0.257 261 P C 0.076 177.448 177.300 0.119 0.000 1.153 261 P CA 0.249 63.386 63.100 0.060 0.000 0.762 261 P CB 0.279 31.979 31.700 -0.000 0.000 0.743 262 I N 4.347 124.970 120.570 0.089 0.000 2.439 262 I HA -0.189 3.980 4.170 -0.002 0.000 0.251 262 I C 1.903 178.044 176.117 0.040 0.000 1.139 262 I CA 1.244 62.610 61.300 0.110 0.000 1.438 262 I CB -0.414 37.586 38.000 0.001 0.000 1.085 262 I HN 0.371 nan 8.210 nan 0.000 0.427 263 E N 0.881 121.053 120.200 -0.047 0.000 2.333 263 E HA -0.316 4.033 4.350 -0.002 0.000 0.198 263 E C 1.928 178.451 176.600 -0.128 0.000 1.007 263 E CA 1.075 57.409 56.400 -0.109 0.000 0.845 263 E CB -0.743 28.892 29.700 -0.109 0.000 0.766 263 E HN 0.597 nan 8.360 nan 0.000 0.507 264 K N 0.446 120.753 120.400 -0.154 0.000 2.097 264 K HA -0.094 4.225 4.320 -0.002 0.000 0.205 264 K C 1.515 177.841 176.600 -0.456 0.000 1.050 264 K CA 1.245 57.322 56.287 -0.349 0.000 0.938 264 K CB -0.084 32.099 32.500 -0.527 0.000 0.718 264 K HN 0.098 nan 8.250 nan 0.000 0.442 265 F N 0.090 119.973 119.950 -0.113 0.000 2.619 265 F HA 0.109 4.635 4.527 -0.003 0.000 0.293 265 F C 0.448 176.153 175.800 -0.157 0.000 1.119 265 F CA -0.177 57.743 58.000 -0.134 0.000 1.445 265 F CB 0.772 39.676 39.000 -0.160 0.000 1.119 265 F HN -0.282 nan 8.300 nan 0.000 0.573 266 V N 1.418 121.314 119.914 -0.030 0.000 2.276 266 V HA 0.214 4.333 4.120 -0.002 0.000 0.268 266 V C -0.003 175.960 176.094 -0.217 0.000 1.032 266 V CA -0.892 61.313 62.300 -0.158 0.000 0.810 266 V CB 0.237 31.870 31.823 -0.318 0.000 1.060 266 V HN 0.208 nan 8.190 nan 0.000 0.446 267 T N -0.297 114.177 114.554 -0.132 0.000 2.869 267 T HA 0.457 4.806 4.350 -0.002 0.000 0.295 267 T C 0.246 174.881 174.700 -0.108 0.000 0.987 267 T CA -0.139 61.889 62.100 -0.119 0.000 1.109 267 T CB 1.081 69.908 68.868 -0.068 0.000 0.932 267 T HN 0.670 nan 8.240 nan 0.000 0.518 268 D N -0.967 119.361 120.400 -0.121 0.000 3.026 268 D HA -0.144 4.495 4.640 -0.002 0.000 0.205 268 D C -0.195 175.990 176.300 -0.191 0.000 1.028 268 D CA 0.284 54.250 54.000 -0.058 0.000 0.991 268 D CB -1.585 39.278 40.800 0.105 0.000 1.067 268 D HN 0.660 nan 8.370 nan 0.000 0.439 269 I N 1.958 122.250 120.570 -0.464 0.000 2.474 269 I HA 0.152 4.321 4.170 -0.002 0.000 0.287 269 I C 0.626 176.579 176.117 -0.273 0.000 1.048 269 I CA -0.069 60.824 61.300 -0.679 0.000 1.383 269 I CB 0.627 38.146 38.000 -0.801 0.000 1.412 269 I HN -0.151 nan 8.210 nan 0.000 0.531 270 D N 5.252 125.570 120.400 -0.137 0.000 2.356 270 D HA 0.071 4.710 4.640 -0.002 0.000 0.258 270 D C 0.890 177.169 176.300 -0.035 0.000 1.279 270 D CA -0.065 53.928 54.000 -0.010 0.000 1.016 270 D CB 0.301 41.174 40.800 0.122 0.000 1.107 270 D HN 0.576 nan 8.370 nan 0.000 0.544 271 E N -0.802 119.408 120.200 0.017 0.000 2.122 271 E HA -0.049 4.300 4.350 -0.002 0.000 0.190 271 E C 1.948 178.584 176.600 0.062 0.000 0.977 271 E CA 0.208 56.618 56.400 0.018 0.000 0.820 271 E CB 0.109 29.824 29.700 0.026 0.000 0.770 271 E HN 0.192 nan 8.360 nan 0.000 0.462 272 L N 0.193 121.494 121.223 0.130 0.000 2.044 272 L HA -0.025 4.314 4.340 -0.002 0.000 0.205 272 L C 2.543 179.512 176.870 0.165 0.000 1.075 272 L CA 1.853 56.852 54.840 0.264 0.000 0.747 272 L CB -1.790 40.471 42.059 0.337 0.000 0.903 272 L HN 0.186 nan 8.230 nan 0.000 0.435 273 G N -0.107 108.738 108.800 0.074 0.000 2.469 273 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.220 273 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.220 273 G C 1.830 176.589 174.900 -0.234 0.000 1.136 273 G CA 1.055 45.990 45.100 -0.275 0.000 0.759 273 G HN 0.379 nan 8.290 nan 0.000 0.562 274 K N 0.174 120.471 120.400 -0.172 0.000 2.097 274 K HA -0.092 4.227 4.320 -0.002 0.000 0.205 274 K C 2.067 178.624 176.600 -0.072 0.000 1.050 274 K CA 1.490 57.682 56.287 -0.159 0.000 0.938 274 K CB -0.178 32.250 32.500 -0.121 0.000 0.718 274 K HN 0.246 nan 8.250 nan 0.000 0.442 275 D N 0.359 120.761 120.400 0.004 0.000 2.097 275 D HA -0.179 4.460 4.640 -0.002 0.000 0.197 275 D C 1.866 178.176 176.300 0.017 0.000 0.984 275 D CA 0.845 54.899 54.000 0.089 0.000 0.826 275 D CB -0.033 40.926 40.800 0.265 0.000 0.973 275 D HN 0.169 nan 8.370 nan 0.000 0.460 276 L N 0.256 121.334 121.223 -0.241 0.000 2.017 276 L HA -0.044 4.294 4.340 -0.002 0.000 0.208 276 L C 2.131 178.926 176.870 -0.125 0.000 1.073 276 L CA 1.475 56.045 54.840 -0.451 0.000 0.745 276 L CB -1.158 40.398 42.059 -0.839 0.000 0.894 276 L HN 0.222 nan 8.230 nan 0.000 0.432 277 L N -0.878 120.336 121.223 -0.016 0.000 2.079 277 L HA -0.203 4.136 4.340 -0.002 0.000 0.210 277 L C 2.259 179.104 176.870 -0.041 0.000 1.081 277 L CA 1.853 56.717 54.840 0.040 0.000 0.752 277 L CB -0.550 41.442 42.059 -0.113 0.000 0.896 277 L HN 0.336 nan 8.230 nan 0.000 0.433 278 L N -1.172 120.028 121.223 -0.037 0.000 2.131 278 L HA -0.135 4.204 4.340 -0.002 0.000 0.206 278 L C 2.506 179.386 176.870 0.017 0.000 1.087 278 L CA 0.953 55.786 54.840 -0.012 0.000 0.767 278 L CB -0.514 41.550 42.059 0.009 0.000 0.917 278 L HN 0.176 nan 8.230 nan 0.000 0.441 279 K N -0.568 119.847 120.400 0.026 0.000 2.147 279 K HA -0.151 4.168 4.320 -0.002 0.000 0.205 279 K C 2.166 178.794 176.600 0.047 0.000 1.049 279 K CA 1.341 57.660 56.287 0.054 0.000 0.936 279 K CB -0.253 32.294 32.500 0.078 0.000 0.722 279 K HN 0.384 nan 8.250 nan 0.000 0.446 280 C N 0.607 119.911 119.300 0.008 0.000 2.476 280 C HA 0.009 4.468 4.460 -0.002 0.000 0.278 280 C C 1.735 176.707 174.990 -0.030 0.000 1.274 280 C CA 0.193 59.209 59.018 -0.003 0.000 1.713 280 C CB -0.447 27.267 27.740 -0.042 0.000 2.039 280 C HN 0.358 nan 8.230 nan 0.000 0.484 281 L N 1.531 122.664 121.223 -0.149 0.000 2.922 281 L HA 0.111 4.450 4.340 -0.002 0.000 0.244 281 L C 0.080 177.028 176.870 0.130 0.000 1.324 281 L CA 0.263 54.898 54.840 -0.342 0.000 1.172 281 L CB -1.205 40.575 42.059 -0.466 0.000 1.545 281 L HN 0.305 nan 8.230 nan 0.000 0.438 282 T N -0.590 114.112 114.554 0.247 0.000 2.771 282 T HA 0.080 4.429 4.350 -0.002 0.000 0.291 282 T C 0.816 175.704 174.700 0.314 0.000 0.954 282 T CA -0.370 61.883 62.100 0.256 0.000 1.045 282 T CB 1.285 70.248 68.868 0.159 0.000 0.917 282 T HN 0.169 nan 8.240 nan 0.000 0.484 283 F N 3.326 123.369 119.950 0.155 0.000 2.120 283 F HA -0.112 4.413 4.527 -0.002 0.000 0.300 283 F C 1.339 177.088 175.800 -0.085 0.000 1.095 283 F CA 1.168 59.163 58.000 -0.008 0.000 1.249 283 F CB 0.133 39.101 39.000 -0.053 0.000 0.995 283 F HN 0.429 nan 8.300 nan 0.000 0.480 284 N N 0.740 119.521 118.700 0.135 0.000 2.411 284 N HA 0.116 4.855 4.740 -0.002 0.000 0.259 284 N C -2.018 173.467 175.510 -0.042 0.000 1.103 284 N CA -2.187 50.880 53.050 0.027 0.000 0.954 284 N CB 1.228 39.781 38.487 0.111 0.000 1.085 284 N HN -0.079 nan 8.380 nan 0.000 0.485 285 P HA -0.147 nan 4.420 nan 0.000 0.216 285 P C 0.674 177.949 177.300 -0.043 0.000 1.150 285 P CA 1.531 64.570 63.100 -0.102 0.000 0.843 285 P CB 0.206 31.808 31.700 -0.164 0.000 0.787 286 A N -0.300 122.499 122.820 -0.036 0.000 1.969 286 A HA -0.173 4.146 4.320 -0.002 0.000 0.218 286 A C 1.927 179.520 177.584 0.015 0.000 1.169 286 A CA 1.471 53.500 52.037 -0.012 0.000 0.635 286 A CB -0.786 18.208 19.000 -0.010 0.000 0.810 286 A HN 0.184 nan 8.150 nan 0.000 0.445 287 K N -0.837 119.581 120.400 0.030 0.000 2.404 287 K HA 0.090 4.409 4.320 -0.002 0.000 0.194 287 K C 0.704 177.342 176.600 0.063 0.000 1.023 287 K CA -0.253 56.065 56.287 0.051 0.000 1.094 287 K CB 0.280 32.820 32.500 0.066 0.000 0.841 287 K HN 0.330 nan 8.250 nan 0.000 0.523 288 R N 2.002 122.537 120.500 0.058 0.000 2.438 288 R HA 0.174 4.513 4.340 -0.002 0.000 0.287 288 R C 0.090 176.433 176.300 0.072 0.000 1.077 288 R CA -0.149 55.997 56.100 0.076 0.000 1.034 288 R CB 0.447 30.797 30.300 0.083 0.000 0.993 288 R HN 0.071 nan 8.270 nan 0.000 0.459 289 I N 2.646 123.265 120.570 0.082 0.000 2.938 289 I HA -0.032 4.137 4.170 -0.002 0.000 0.285 289 I C 0.171 176.342 176.117 0.090 0.000 1.182 289 I CA 0.391 61.743 61.300 0.088 0.000 1.388 289 I CB 0.841 38.898 38.000 0.095 0.000 1.390 289 I HN 0.815 nan 8.210 nan 0.000 0.600 290 S N 5.208 120.969 115.700 0.103 0.000 2.713 290 S HA 0.569 5.038 4.470 -0.002 0.000 0.283 290 S C 0.798 175.472 174.600 0.122 0.000 1.161 290 S CA -0.235 58.039 58.200 0.124 0.000 0.999 290 S CB 1.603 64.887 63.200 0.139 0.000 1.039 290 S HN 0.804 nan 8.310 nan 0.000 0.548 291 A N 0.402 123.303 122.820 0.136 0.000 1.898 291 A HA -0.006 4.313 4.320 -0.002 0.000 0.216 291 A C 1.928 179.545 177.584 0.055 0.000 1.181 291 A CA 1.518 53.580 52.037 0.043 0.000 0.620 291 A CB -1.496 17.474 19.000 -0.051 0.000 0.819 291 A HN 0.981 nan 8.150 nan 0.000 0.442 292 Y N 2.249 122.543 120.300 -0.011 0.000 2.081 292 Y HA -0.288 4.263 4.550 0.001 0.000 0.280 292 Y C 2.809 178.723 175.900 0.022 0.000 1.163 292 Y CA 2.190 60.282 58.100 -0.013 0.000 1.135 292 Y CB -0.486 37.974 38.460 -0.001 0.000 0.970 292 Y HN 0.400 nan 8.280 nan 0.000 0.498 293 S N -0.283 115.417 115.700 -0.001 0.000 2.522 293 S HA 0.095 4.563 4.470 -0.002 0.000 0.227 293 S C 2.049 176.674 174.600 0.041 0.000 0.986 293 S CA 0.383 58.550 58.200 -0.056 0.000 0.929 293 S CB -0.569 62.668 63.200 0.061 0.000 0.769 293 S HN 0.494 nan 8.310 nan 0.000 0.529 294 A N 2.083 124.945 122.820 0.070 0.000 1.968 294 A HA 0.291 4.610 4.320 -0.002 0.000 0.217 294 A C 2.083 179.796 177.584 0.214 0.000 1.169 294 A CA 0.678 52.812 52.037 0.160 0.000 0.638 294 A CB -0.703 18.355 19.000 0.097 0.000 0.812 294 A HN 0.507 nan 8.150 nan 0.000 0.446 295 L N -0.158 121.059 121.223 -0.011 0.000 2.353 295 L HA -0.092 4.246 4.340 -0.002 0.000 0.220 295 L C 1.864 178.822 176.870 0.147 0.000 1.133 295 L CA 1.085 55.865 54.840 -0.101 0.000 0.798 295 L CB -0.082 41.813 42.059 -0.274 0.000 0.922 295 L HN 0.286 nan 8.230 nan 0.000 0.445 296 S N -2.958 112.810 115.700 0.114 0.000 2.540 296 S HA 0.046 4.515 4.470 -0.002 0.000 0.218 296 S C 0.644 175.374 174.600 0.218 0.000 0.977 296 S CA -0.400 57.871 58.200 0.119 0.000 0.918 296 S CB -0.187 62.990 63.200 -0.038 0.000 0.806 296 S HN 0.349 nan 8.310 nan 0.000 0.496 297 H N 2.962 122.180 119.070 0.248 0.000 2.928 297 H HA 0.058 4.615 4.556 0.001 0.000 0.338 297 H C -2.010 173.438 175.328 0.200 0.000 1.047 297 H CA -0.900 55.275 56.048 0.211 0.000 1.435 297 H CB 0.963 30.862 29.762 0.228 0.000 1.428 297 H HN -0.056 nan 8.280 nan 0.000 0.590 298 P HA -0.242 nan 4.420 nan 0.000 0.218 298 P C 1.206 178.592 177.300 0.143 0.000 1.152 298 P CA 1.434 64.538 63.100 0.007 0.000 0.857 298 P CB -0.280 31.343 31.700 -0.128 0.000 0.787 299 Y N -0.476 119.970 120.300 0.243 0.000 2.173 299 Y HA -0.219 4.331 4.550 0.000 0.000 0.282 299 Y C 0.880 176.623 175.900 -0.260 0.000 1.192 299 Y CA 1.124 59.189 58.100 -0.058 0.000 1.176 299 Y CB -0.954 37.319 38.460 -0.311 0.000 0.969 299 Y HN -0.201 nan 8.280 nan 0.000 0.519 300 F N 0.000 119.942 119.950 -0.014 0.000 2.286 300 F HA 0.000 4.523 4.527 -0.006 0.000 0.279 300 F CA 0.000 57.880 58.000 -0.200 0.000 1.383 300 F CB 0.000 38.975 39.000 -0.042 0.000 1.145 300 F HN 0.000 nan 8.300 nan 0.000 0.574