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 3of4_1_C DATA FIRST_RESID 2 DATA SEQUENCE YLEKLQQWRY ATADFSGAHI TDDVLDKLLN TTRLTASSYG LQPYCTLVIR DATA SEQUENCE NKGLREQLVN HSFGQQKVAD SSALVIFAAK TGAVADIVDP YISELSQQRQ DATA SEQUENCE LTNEEAENTR NYFTQKLQAX SAATRKEWAV RQAYIGLGTF LLAAAELEVD DATA SEQUENCE SCPXEGIEHD AYDNILSLKD LGLSTVFACP VGYRSEADTT QFQKKVRQPL DATA SEQUENCE SRFKVVL 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.904 175.900 0.006 0.000 1.272 2 Y CA 0.000 58.102 58.100 0.004 0.000 1.940 2 Y CB 0.000 38.458 38.460 -0.003 0.000 1.050 3 L N 1.375 122.600 121.223 0.004 0.000 2.127 3 L HA -0.172 4.167 4.340 -0.000 0.000 0.211 3 L C 2.344 179.150 176.870 -0.107 0.000 1.089 3 L CA 2.134 56.920 54.840 -0.091 0.000 0.757 3 L CB -0.312 41.751 42.059 0.007 0.000 0.899 3 L HN 0.380 nan 8.230 nan 0.000 0.434 4 E N 0.778 120.944 120.200 -0.057 0.000 2.077 4 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 4 E C 2.053 178.618 176.600 -0.058 0.000 0.989 4 E CA 1.276 57.649 56.400 -0.045 0.000 0.800 4 E CB 0.148 29.838 29.700 -0.016 0.000 0.746 4 E HN 0.482 nan 8.360 nan 0.000 0.452 5 K N 0.180 120.526 120.400 -0.090 0.000 2.097 5 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 5 K C 2.410 178.947 176.600 -0.105 0.000 1.050 5 K CA 0.872 57.109 56.287 -0.083 0.000 0.938 5 K CB -0.118 32.333 32.500 -0.082 0.000 0.718 5 K HN 0.177 nan 8.250 nan 0.000 0.442 6 L N 1.150 122.222 121.223 -0.251 0.000 2.046 6 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 6 L C 2.598 179.468 176.870 0.001 0.000 1.077 6 L CA 1.062 55.796 54.840 -0.176 0.000 0.747 6 L CB -0.502 41.379 42.059 -0.297 0.000 0.896 6 L HN 0.233 nan 8.230 nan 0.000 0.432 7 Q N -0.109 119.674 119.800 -0.028 0.000 2.135 7 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 7 Q C 2.228 178.245 176.000 0.028 0.000 0.981 7 Q CA 1.296 57.100 55.803 0.001 0.000 0.856 7 Q CB -0.183 28.537 28.738 -0.031 0.000 0.902 7 Q HN 0.563 nan 8.270 nan 0.000 0.425 8 Q N -1.134 118.685 119.800 0.032 0.000 2.187 8 Q HA -0.120 4.220 4.340 -0.000 0.000 0.199 8 Q C 1.706 177.742 176.000 0.061 0.000 0.957 8 Q CA 0.668 56.489 55.803 0.030 0.000 0.857 8 Q CB -0.323 28.428 28.738 0.021 0.000 0.929 8 Q HN 0.479 nan 8.270 nan 0.000 0.453 9 W N 2.994 124.265 121.300 -0.049 0.000 2.407 9 W HA -0.121 4.539 4.660 -0.000 0.000 0.305 9 W C 0.853 177.381 176.519 0.016 0.000 1.196 9 W CA 0.802 58.129 57.345 -0.029 0.000 1.311 9 W CB 0.238 29.675 29.460 -0.039 0.000 1.135 9 W HN -0.019 nan 8.180 nan 0.000 0.514 10 R N 0.672 121.369 120.500 0.329 0.000 2.679 10 R HA 0.290 4.630 4.340 -0.000 0.000 0.269 10 R C -1.118 175.253 176.300 0.118 0.000 1.076 10 R CA 0.253 56.487 56.100 0.223 0.000 1.160 10 R CB 0.268 30.728 30.300 0.266 0.000 1.054 10 R HN 0.261 nan 8.270 nan 0.000 0.507 11 Y N -2.216 117.986 120.300 -0.162 0.000 2.713 11 Y HA 0.560 5.110 4.550 -0.000 0.000 0.335 11 Y C -1.666 174.155 175.900 -0.130 0.000 1.222 11 Y CA -1.566 56.437 58.100 -0.162 0.000 1.061 11 Y CB 0.718 39.038 38.460 -0.234 0.000 1.314 11 Y HN 0.811 nan 8.280 nan 0.000 0.453 12 A N 2.303 124.953 122.820 -0.284 0.000 2.797 12 A HA 0.420 4.740 4.320 -0.000 0.000 0.296 12 A C -0.037 177.180 177.584 -0.611 0.000 1.580 12 A CA -0.075 51.761 52.037 -0.335 0.000 1.277 12 A CB -1.601 17.320 19.000 -0.132 0.000 1.101 12 A HN 0.661 nan 8.150 nan 0.000 0.562 13 T N 2.010 115.984 114.554 -0.967 0.000 2.908 13 T HA 0.245 4.595 4.350 -0.000 0.000 0.301 13 T C 1.485 175.862 174.700 -0.537 0.000 1.019 13 T CA 0.713 62.152 62.100 -1.102 0.000 1.152 13 T CB 1.085 69.189 68.868 -1.273 0.000 0.966 13 T HN 0.765 nan 8.240 nan 0.000 0.540 14 A N 2.647 125.272 122.820 -0.326 0.000 2.014 14 A HA 0.234 4.553 4.320 -0.000 0.000 0.210 14 A C 0.857 178.381 177.584 -0.100 0.000 1.188 14 A CA 0.162 52.120 52.037 -0.131 0.000 0.731 14 A CB 0.343 19.317 19.000 -0.042 0.000 0.858 14 A HN 0.700 nan 8.150 nan 0.000 0.464 15 D N -0.868 119.425 120.400 -0.179 0.000 2.476 15 D HA 0.484 5.124 4.640 -0.000 0.000 0.251 15 D C -1.513 174.700 176.300 -0.146 0.000 1.291 15 D CA -0.530 53.432 54.000 -0.063 0.000 0.939 15 D CB 0.388 41.179 40.800 -0.015 0.000 1.221 15 D HN 0.023 nan 8.370 nan 0.000 0.567 16 F N 1.575 121.537 119.950 0.021 0.000 2.384 16 F HA 0.296 4.823 4.527 -0.000 0.000 0.338 16 F C 1.592 177.428 175.800 0.059 0.000 1.103 16 F CA -0.499 57.522 58.000 0.035 0.000 1.157 16 F CB 1.329 40.343 39.000 0.023 0.000 1.167 16 F HN 0.198 nan 8.300 nan 0.000 0.529 17 S N 1.035 116.896 115.700 0.268 0.000 2.614 17 S HA 0.356 4.826 4.470 -0.000 0.000 0.265 17 S C 0.993 175.725 174.600 0.219 0.000 1.303 17 S CA -0.326 57.999 58.200 0.208 0.000 1.000 17 S CB 1.219 64.537 63.200 0.197 0.000 0.935 17 S HN 0.881 nan 8.310 nan 0.000 0.551 18 G N -0.169 108.729 108.800 0.163 0.000 3.327 18 G HA2 0.460 4.420 3.960 -0.000 0.000 0.240 18 G HA3 0.460 4.420 3.960 -0.000 0.000 0.240 18 G C 0.423 175.424 174.900 0.168 0.000 1.222 18 G CA -0.038 45.149 45.100 0.145 0.000 0.871 18 G HN 1.137 nan 8.290 nan 0.000 0.525 19 A N 0.344 123.293 122.820 0.214 0.000 2.462 19 A HA 0.402 4.722 4.320 -0.000 0.000 0.243 19 A C -0.020 177.764 177.584 0.334 0.000 1.076 19 A CA -0.402 51.781 52.037 0.244 0.000 0.773 19 A CB 0.130 19.266 19.000 0.227 0.000 1.010 19 A HN 0.497 nan 8.150 nan 0.000 0.493 20 H N 1.303 120.481 119.070 0.180 0.000 2.803 20 H HA 0.399 4.955 4.556 -0.000 0.000 0.330 20 H C -0.261 175.239 175.328 0.286 0.000 1.057 20 H CA 0.060 56.211 56.048 0.172 0.000 1.458 20 H CB 0.444 30.268 29.762 0.102 0.000 1.470 20 H HN 0.572 nan 8.280 nan 0.000 0.560 21 I N 5.314 125.775 120.570 -0.181 0.000 2.331 21 I HA 0.165 4.335 4.170 -0.000 0.000 0.292 21 I C 0.131 175.929 176.117 -0.532 0.000 0.998 21 I CA -0.428 60.773 61.300 -0.166 0.000 1.267 21 I CB 0.593 38.499 38.000 -0.158 0.000 1.386 21 I HN 0.805 nan 8.210 nan 0.000 0.476 22 T N 1.998 116.423 114.554 -0.215 0.000 2.898 22 T HA 0.116 4.466 4.350 -0.000 0.000 0.301 22 T C 0.870 175.527 174.700 -0.072 0.000 1.049 22 T CA -0.593 61.437 62.100 -0.116 0.000 1.095 22 T CB 1.011 69.906 68.868 0.045 0.000 0.976 22 T HN 0.553 nan 8.240 nan 0.000 0.539 23 D N 0.830 121.228 120.400 -0.003 0.000 2.123 23 D HA -0.128 4.511 4.640 -0.000 0.000 0.196 23 D C 1.652 177.956 176.300 0.006 0.000 0.992 23 D CA 1.723 55.728 54.000 0.008 0.000 0.833 23 D CB -0.435 40.387 40.800 0.037 0.000 0.954 23 D HN 0.897 nan 8.370 nan 0.000 0.455 24 D N 0.075 120.484 120.400 0.016 0.000 2.104 24 D HA -0.138 4.502 4.640 -0.000 0.000 0.194 24 D C 2.014 178.318 176.300 0.005 0.000 0.994 24 D CA 1.055 55.063 54.000 0.013 0.000 0.830 24 D CB 0.017 40.830 40.800 0.021 0.000 0.959 24 D HN -0.024 nan 8.370 nan 0.000 0.452 25 V N 0.198 120.115 119.914 0.006 0.000 2.358 25 V HA -0.158 3.962 4.120 -0.000 0.000 0.246 25 V C 2.450 178.531 176.094 -0.021 0.000 1.047 25 V CA 1.299 63.599 62.300 0.000 0.000 1.035 25 V CB -0.551 31.289 31.823 0.027 0.000 0.658 25 V HN 0.306 nan 8.190 nan 0.000 0.452 26 L N 0.433 121.641 121.223 -0.026 0.000 2.083 26 L HA -0.162 4.177 4.340 -0.000 0.000 0.209 26 L C 2.050 178.918 176.870 -0.003 0.000 1.083 26 L CA 1.973 56.801 54.840 -0.021 0.000 0.752 26 L CB -1.018 41.028 42.059 -0.022 0.000 0.899 26 L HN 0.325 nan 8.230 nan 0.000 0.433 27 D N -0.437 119.962 120.400 -0.003 0.000 2.144 27 D HA -0.178 4.462 4.640 -0.000 0.000 0.199 27 D C 2.152 178.453 176.300 0.000 0.000 0.984 27 D CA 1.103 55.103 54.000 0.001 0.000 0.834 27 D CB 0.000 40.801 40.800 0.000 0.000 0.955 27 D HN 0.375 nan 8.370 nan 0.000 0.465 28 K N 0.080 120.476 120.400 -0.006 0.000 2.057 28 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 28 K C 2.015 178.606 176.600 -0.014 0.000 1.049 28 K CA 0.471 56.753 56.287 -0.009 0.000 0.931 28 K CB -0.187 32.304 32.500 -0.015 0.000 0.714 28 K HN 0.039 nan 8.250 nan 0.000 0.440 29 L N 1.442 122.646 121.223 -0.032 0.000 2.017 29 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 29 L C 1.836 178.720 176.870 0.024 0.000 1.073 29 L CA 1.646 56.449 54.840 -0.063 0.000 0.745 29 L CB -0.419 41.557 42.059 -0.139 0.000 0.894 29 L HN 0.142 nan 8.230 nan 0.000 0.432 30 L N -0.617 120.641 121.223 0.059 0.000 2.156 30 L HA -0.153 4.186 4.340 -0.000 0.000 0.208 30 L C 2.288 179.191 176.870 0.055 0.000 1.095 30 L CA 1.263 56.156 54.840 0.090 0.000 0.770 30 L CB -0.647 41.439 42.059 0.046 0.000 0.914 30 L HN 0.411 nan 8.230 nan 0.000 0.439 31 N N -0.256 118.463 118.700 0.031 0.000 2.120 31 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 31 N C 1.698 177.231 175.510 0.038 0.000 1.024 31 N CA 1.879 54.943 53.050 0.023 0.000 0.852 31 N CB 0.018 38.512 38.487 0.012 0.000 1.003 31 N HN 0.088 nan 8.380 nan 0.000 0.424 32 T N -1.061 113.519 114.554 0.043 0.000 2.746 32 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 32 T C 1.692 176.451 174.700 0.097 0.000 1.039 32 T CA 1.738 63.872 62.100 0.056 0.000 1.142 32 T CB -0.663 68.229 68.868 0.040 0.000 0.866 32 T HN 0.325 nan 8.240 nan 0.000 0.444 33 T N 2.123 116.761 114.554 0.141 0.000 2.746 33 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 33 T C 2.036 176.838 174.700 0.171 0.000 1.039 33 T CA 1.253 63.488 62.100 0.226 0.000 1.142 33 T CB -0.233 68.856 68.868 0.370 0.000 0.866 33 T HN 0.509 nan 8.240 nan 0.000 0.444 34 R N 1.423 121.977 120.500 0.091 0.000 2.193 34 R HA 0.025 4.364 4.340 -0.000 0.000 0.229 34 R C 1.810 178.133 176.300 0.038 0.000 1.110 34 R CA 1.082 57.198 56.100 0.026 0.000 0.988 34 R CB -0.644 29.646 30.300 -0.017 0.000 0.871 34 R HN 0.366 nan 8.270 nan 0.000 0.458 35 L N 1.731 122.991 121.223 0.061 0.000 2.610 35 L HA 0.066 4.406 4.340 -0.000 0.000 0.232 35 L C 0.301 177.219 176.870 0.081 0.000 1.149 35 L CA 0.082 54.959 54.840 0.062 0.000 0.872 35 L CB -0.314 41.779 42.059 0.057 0.000 0.992 35 L HN 0.094 nan 8.230 nan 0.000 0.447 36 T N 1.153 115.773 114.554 0.111 0.000 2.919 36 T HA 0.345 4.695 4.350 -0.000 0.000 0.302 36 T C 0.664 175.431 174.700 0.111 0.000 1.031 36 T CA -0.446 61.731 62.100 0.129 0.000 1.127 36 T CB 1.284 70.269 68.868 0.195 0.000 0.952 36 T HN 0.292 nan 8.240 nan 0.000 0.540 37 A N 3.305 126.180 122.820 0.092 0.000 2.520 37 A HA 0.503 4.822 4.320 -0.000 0.000 0.235 37 A C 0.697 178.325 177.584 0.073 0.000 1.065 37 A CA -0.346 51.735 52.037 0.073 0.000 0.764 37 A CB -0.070 18.965 19.000 0.059 0.000 1.002 37 A HN 1.016 nan 8.150 nan 0.000 0.502 38 S N 0.558 116.285 115.700 0.045 0.000 2.579 38 S HA 0.593 5.063 4.470 -0.000 0.000 0.272 38 S C -0.227 174.373 174.600 -0.000 0.000 1.141 38 S CA -0.099 58.112 58.200 0.019 0.000 0.843 38 S CB 1.157 64.372 63.200 0.025 0.000 1.122 38 S HN 1.390 nan 8.310 nan 0.000 0.468 39 S N 1.051 116.748 115.700 -0.006 0.000 2.544 39 S HA 0.266 4.736 4.470 -0.000 0.000 0.290 39 S C -0.165 174.537 174.600 0.171 0.000 1.276 39 S CA 0.322 58.555 58.200 0.055 0.000 1.075 39 S CB -1.145 62.206 63.200 0.251 0.000 0.849 39 S HN 1.072 nan 8.310 nan 0.000 0.494 40 Y N 1.950 122.334 120.300 0.139 0.000 4.899 40 Y HA -0.330 4.220 4.550 -0.000 0.000 0.241 40 Y C 1.580 177.330 175.900 -0.251 0.000 0.976 40 Y CA 1.419 59.550 58.100 0.052 0.000 1.952 40 Y CB -1.855 36.636 38.460 0.052 0.000 1.496 40 Y HN 1.239 nan 8.280 nan 0.000 0.545 41 G N -0.413 108.328 108.800 -0.098 0.000 2.162 41 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.260 41 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.260 41 G C 0.811 175.376 174.900 -0.558 0.000 0.976 41 G CA 0.391 45.340 45.100 -0.253 0.000 0.655 41 G HN 0.521 nan 8.290 nan 0.000 0.533 42 L N -0.134 120.824 121.223 -0.441 0.000 2.478 42 L HA 0.211 4.551 4.340 -0.000 0.000 0.223 42 L C 1.593 178.371 176.870 -0.153 0.000 1.140 42 L CA 0.975 55.582 54.840 -0.387 0.000 0.842 42 L CB 0.000 41.991 42.059 -0.113 0.000 0.953 42 L HN 0.514 nan 8.230 nan 0.000 0.452 43 Q N 1.303 121.025 119.800 -0.129 0.000 2.417 43 Q HA -0.175 4.165 4.340 -0.000 0.000 0.368 43 Q C -1.763 174.129 176.000 -0.181 0.000 1.359 43 Q CA -0.271 55.442 55.803 -0.150 0.000 1.122 43 Q CB -0.170 28.447 28.738 -0.201 0.000 1.295 43 Q HN 0.242 nan 8.270 nan 0.000 0.337 44 P HA 0.022 nan 4.420 nan 0.000 0.226 44 P C -1.219 176.128 177.300 0.077 0.000 1.758 44 P CA 0.472 63.554 63.100 -0.029 0.000 0.896 44 P CB -0.644 30.999 31.700 -0.095 0.000 1.784 45 Y N -1.742 118.498 120.300 -0.100 0.000 2.725 45 Y HA 0.662 5.212 4.550 -0.000 0.000 0.333 45 Y C -0.759 175.073 175.900 -0.113 0.000 1.242 45 Y CA -1.765 56.274 58.100 -0.101 0.000 1.059 45 Y CB 0.224 38.623 38.460 -0.101 0.000 1.306 45 Y HN 0.185 nan 8.280 nan 0.000 0.454 46 C N -0.660 118.573 119.300 -0.112 0.000 3.323 46 C HA 0.947 5.407 4.460 -0.000 0.000 0.324 46 C C -0.518 174.323 174.990 -0.248 0.000 1.428 46 C CA -0.243 58.635 59.018 -0.233 0.000 1.368 46 C CB 1.509 29.143 27.740 -0.176 0.000 1.731 46 C HN 1.311 nan 8.230 nan 0.000 0.455 47 T N 0.419 114.778 114.554 -0.326 0.000 2.779 47 T HA 0.667 5.017 4.350 -0.000 0.000 0.280 47 T C -0.649 173.914 174.700 -0.228 0.000 0.987 47 T CA -0.484 61.361 62.100 -0.426 0.000 0.966 47 T CB 0.712 69.244 68.868 -0.560 0.000 0.933 47 T HN 0.752 nan 8.240 nan 0.000 0.442 48 L N 2.953 124.069 121.223 -0.178 0.000 2.307 48 L HA 0.668 5.008 4.340 -0.000 0.000 0.282 48 L C -0.432 176.392 176.870 -0.075 0.000 1.051 48 L CA -1.285 53.495 54.840 -0.100 0.000 0.804 48 L CB 1.530 43.550 42.059 -0.065 0.000 1.197 48 L HN 0.438 nan 8.230 nan 0.000 0.431 49 V N 4.872 124.755 119.914 -0.052 0.000 2.378 49 V HA 0.465 4.585 4.120 -0.000 0.000 0.288 49 V C -0.027 176.053 176.094 -0.022 0.000 1.016 49 V CA -0.241 62.042 62.300 -0.029 0.000 0.840 49 V CB 1.777 33.588 31.823 -0.021 0.000 0.994 49 V HN 0.517 nan 8.190 nan 0.000 0.431 50 I N 5.100 125.659 120.570 -0.018 0.000 2.465 50 I HA 0.539 4.709 4.170 -0.000 0.000 0.291 50 I C 0.834 176.941 176.117 -0.016 0.000 1.014 50 I CA -0.458 60.829 61.300 -0.020 0.000 1.093 50 I CB 2.241 40.223 38.000 -0.029 0.000 1.267 50 I HN 0.539 nan 8.210 nan 0.000 0.431 51 R N 2.136 122.631 120.500 -0.008 0.000 2.257 51 R HA 0.126 4.466 4.340 -0.000 0.000 0.195 51 R C 0.876 177.176 176.300 -0.000 0.000 0.921 51 R CA -0.205 55.897 56.100 0.003 0.000 1.069 51 R CB 0.167 30.485 30.300 0.031 0.000 1.115 51 R HN 0.588 nan 8.270 nan 0.000 0.571 52 N N 2.446 121.142 118.700 -0.007 0.000 2.301 52 N HA -0.124 4.616 4.740 -0.000 0.000 0.267 52 N C 0.473 175.974 175.510 -0.016 0.000 1.304 52 N CA 0.527 53.571 53.050 -0.010 0.000 0.851 52 N CB 0.767 39.244 38.487 -0.017 0.000 1.070 52 N HN 0.056 nan 8.380 nan 0.000 0.483 53 K N 3.753 124.148 120.400 -0.009 0.000 2.025 53 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 53 K C 1.811 178.401 176.600 -0.016 0.000 1.049 53 K CA 1.330 57.611 56.287 -0.010 0.000 0.933 53 K CB -0.743 31.756 32.500 -0.000 0.000 0.714 53 K HN 0.745 nan 8.250 nan 0.000 0.438 54 G N 1.722 110.513 108.800 -0.016 0.000 2.440 54 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 54 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 54 G C 1.571 176.453 174.900 -0.030 0.000 1.154 54 G CA 0.641 45.729 45.100 -0.020 0.000 0.767 54 G HN 0.214 nan 8.290 nan 0.000 0.552 55 L N 0.430 121.630 121.223 -0.038 0.000 2.056 55 L HA 0.122 4.462 4.340 -0.000 0.000 0.207 55 L C 2.856 179.680 176.870 -0.078 0.000 1.078 55 L CA 1.552 56.357 54.840 -0.058 0.000 0.749 55 L CB -0.440 41.582 42.059 -0.061 0.000 0.901 55 L HN 0.107 nan 8.230 nan 0.000 0.433 56 R N -0.643 119.818 120.500 -0.065 0.000 2.115 56 R HA -0.099 4.241 4.340 -0.000 0.000 0.230 56 R C 2.047 178.317 176.300 -0.051 0.000 1.111 56 R CA 1.058 57.117 56.100 -0.068 0.000 0.976 56 R CB -0.312 29.959 30.300 -0.047 0.000 0.870 56 R HN 0.408 nan 8.270 nan 0.000 0.445 57 E N 0.740 120.919 120.200 -0.035 0.000 2.118 57 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 57 E C 2.031 178.613 176.600 -0.030 0.000 0.992 57 E CA 1.039 57.424 56.400 -0.025 0.000 0.804 57 E CB 0.024 29.713 29.700 -0.017 0.000 0.741 57 E HN 0.315 nan 8.360 nan 0.000 0.458 58 Q N 0.156 119.934 119.800 -0.037 0.000 2.119 58 Q HA -0.049 4.291 4.340 -0.000 0.000 0.201 58 Q C 2.509 178.511 176.000 0.002 0.000 0.972 58 Q CA 0.678 56.471 55.803 -0.018 0.000 0.847 58 Q CB -0.252 28.474 28.738 -0.021 0.000 0.903 58 Q HN 0.359 nan 8.270 nan 0.000 0.433 59 L N -0.245 120.924 121.223 -0.091 0.000 2.141 59 L HA -0.131 4.208 4.340 -0.000 0.000 0.209 59 L C 2.414 179.286 176.870 0.003 0.000 1.094 59 L CA 0.410 55.143 54.840 -0.177 0.000 0.763 59 L CB -0.561 41.231 42.059 -0.446 0.000 0.908 59 L HN -0.005 nan 8.230 nan 0.000 0.437 60 V N 0.516 120.432 119.914 0.004 0.000 2.278 60 V HA -0.334 3.786 4.120 -0.000 0.000 0.251 60 V C 2.089 178.175 176.094 -0.013 0.000 1.062 60 V CA 2.097 64.413 62.300 0.027 0.000 1.038 60 V CB -0.701 31.127 31.823 0.009 0.000 0.646 60 V HN 0.550 nan 8.190 nan 0.000 0.447 61 N N -0.692 117.957 118.700 -0.086 0.000 2.443 61 N HA -0.118 4.622 4.740 -0.000 0.000 0.184 61 N C 1.275 176.522 175.510 -0.439 0.000 1.037 61 N CA 1.010 53.916 53.050 -0.241 0.000 0.896 61 N CB -0.313 37.997 38.487 -0.295 0.000 0.959 61 N HN 0.625 nan 8.380 nan 0.000 0.442 62 H N -1.579 117.460 119.070 -0.053 0.000 2.512 62 H HA 0.355 4.911 4.556 -0.000 0.000 0.276 62 H C 0.027 175.369 175.328 0.023 0.000 1.126 62 H CA -0.002 56.015 56.048 -0.051 0.000 1.060 62 H CB 0.588 30.365 29.762 0.026 0.000 1.646 62 H HN -0.002 nan 8.280 nan 0.000 0.571 63 S N 0.435 116.189 115.700 0.090 0.000 2.751 63 S HA 0.133 4.603 4.470 -0.000 0.000 0.247 63 S C -0.030 174.729 174.600 0.264 0.000 1.103 63 S CA -0.520 57.813 58.200 0.221 0.000 1.090 63 S CB -0.229 63.126 63.200 0.260 0.000 0.928 63 S HN 0.291 nan 8.310 nan 0.000 0.502 64 F N 1.367 121.347 119.950 0.049 0.000 3.090 64 F HA -0.258 4.269 4.527 -0.000 0.000 0.282 64 F C 1.369 177.181 175.800 0.020 0.000 0.923 64 F CA 0.727 58.743 58.000 0.027 0.000 0.977 64 F CB -2.127 36.890 39.000 0.028 0.000 0.954 64 F HN 0.521 nan 8.300 nan 0.000 0.695 65 G N -0.304 108.542 108.800 0.076 0.000 2.155 65 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.257 65 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.257 65 G C 0.205 175.153 174.900 0.080 0.000 0.983 65 G CA 0.248 45.382 45.100 0.056 0.000 0.676 65 G HN 0.596 nan 8.290 nan 0.000 0.528 66 Q N -0.041 119.826 119.800 0.112 0.000 2.369 66 Q HA 0.289 4.629 4.340 -0.000 0.000 0.247 66 Q C 1.289 177.344 176.000 0.091 0.000 1.083 66 Q CA -0.458 55.409 55.803 0.107 0.000 0.905 66 Q CB 0.742 29.556 28.738 0.128 0.000 1.305 66 Q HN 0.294 nan 8.270 nan 0.000 0.465 67 Q N 2.096 121.942 119.800 0.077 0.000 2.291 67 Q HA -0.181 4.159 4.340 -0.000 0.000 0.205 67 Q C 1.578 177.624 176.000 0.075 0.000 0.970 67 Q CA 1.206 57.049 55.803 0.066 0.000 0.876 67 Q CB 0.046 28.821 28.738 0.061 0.000 0.935 67 Q HN 0.620 nan 8.270 nan 0.000 0.455 68 K N -0.267 120.199 120.400 0.110 0.000 2.281 68 K HA -0.089 4.231 4.320 -0.000 0.000 0.203 68 K C 1.818 178.426 176.600 0.015 0.000 1.046 68 K CA 1.280 57.653 56.287 0.143 0.000 0.938 68 K CB -0.397 32.268 32.500 0.275 0.000 0.737 68 K HN -0.092 nan 8.250 nan 0.000 0.458 69 V N 1.496 121.434 119.914 0.040 0.000 2.332 69 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 69 V C 2.539 178.617 176.094 -0.026 0.000 1.055 69 V CA 2.219 64.532 62.300 0.022 0.000 1.038 69 V CB -0.511 31.364 31.823 0.087 0.000 0.651 69 V HN 0.645 nan 8.190 nan 0.000 0.450 70 A N -1.317 121.495 122.820 -0.014 0.000 2.063 70 A HA -0.021 4.299 4.320 -0.000 0.000 0.211 70 A C 1.866 179.435 177.584 -0.026 0.000 1.177 70 A CA 0.759 52.783 52.037 -0.022 0.000 0.759 70 A CB -0.267 18.730 19.000 -0.006 0.000 0.857 70 A HN 0.462 nan 8.150 nan 0.000 0.468 71 D N 1.095 121.488 120.400 -0.011 0.000 2.178 71 D HA -0.049 4.591 4.640 -0.000 0.000 0.201 71 D C 1.370 177.660 176.300 -0.015 0.000 0.980 71 D CA 1.190 55.203 54.000 0.022 0.000 0.842 71 D CB -0.219 40.639 40.800 0.097 0.000 0.948 71 D HN 0.522 nan 8.370 nan 0.000 0.472 72 S N -0.858 114.731 115.700 -0.185 0.000 2.600 72 S HA 0.127 4.597 4.470 -0.000 0.000 0.265 72 S C 1.360 175.862 174.600 -0.163 0.000 1.325 72 S CA -0.387 57.588 58.200 -0.375 0.000 1.002 72 S CB 1.834 64.510 63.200 -0.875 0.000 0.921 72 S HN 0.001 nan 8.310 nan 0.000 0.554 73 S N 0.573 116.205 115.700 -0.114 0.000 2.402 73 S HA 0.249 4.718 4.470 -0.000 0.000 0.229 73 S C 0.551 175.123 174.600 -0.046 0.000 1.021 73 S CA 0.693 58.882 58.200 -0.018 0.000 0.974 73 S CB -0.735 62.470 63.200 0.009 0.000 0.800 73 S HN 1.230 nan 8.310 nan 0.000 0.484 74 A N -0.079 122.679 122.820 -0.105 0.000 2.606 74 A HA 0.697 5.017 4.320 -0.000 0.000 0.293 74 A C -1.857 175.674 177.584 -0.089 0.000 1.082 74 A CA -0.679 51.316 52.037 -0.071 0.000 0.685 74 A CB 1.163 20.134 19.000 -0.048 0.000 1.284 74 A HN 0.393 nan 8.150 nan 0.000 0.408 75 L N 1.539 122.735 121.223 -0.045 0.000 2.349 75 L HA 0.699 5.039 4.340 -0.000 0.000 0.278 75 L C -1.231 175.647 176.870 0.013 0.000 0.996 75 L CA -0.363 54.465 54.840 -0.021 0.000 0.825 75 L CB 1.769 43.821 42.059 -0.013 0.000 1.243 75 L HN 0.460 nan 8.230 nan 0.000 0.412 76 V N 6.825 126.766 119.914 0.045 0.000 2.370 76 V HA 0.450 4.570 4.120 -0.000 0.000 0.279 76 V C 0.141 176.254 176.094 0.032 0.000 1.029 76 V CA -0.326 61.992 62.300 0.029 0.000 0.870 76 V CB 1.290 33.165 31.823 0.087 0.000 0.984 76 V HN 0.580 nan 8.190 nan 0.000 0.451 77 I N 5.234 125.792 120.570 -0.019 0.000 2.362 77 I HA 0.406 4.576 4.170 -0.000 0.000 0.289 77 I C -0.659 175.387 176.117 -0.117 0.000 0.994 77 I CA -0.332 60.959 61.300 -0.015 0.000 1.158 77 I CB 1.351 39.364 38.000 0.020 0.000 1.315 77 I HN 0.388 nan 8.210 nan 0.000 0.451 78 F N 5.124 124.805 119.950 -0.449 0.000 2.445 78 F HA 0.523 5.050 4.527 -0.000 0.000 0.359 78 F C 0.666 176.187 175.800 -0.465 0.000 1.101 78 F CA -0.256 57.416 58.000 -0.546 0.000 1.177 78 F CB 1.094 39.432 39.000 -1.102 0.000 1.110 78 F HN 0.423 nan 8.300 nan 0.000 0.522 79 A N 2.900 125.646 122.820 -0.124 0.000 2.356 79 A HA 0.834 5.154 4.320 -0.000 0.000 0.310 79 A C -0.693 176.888 177.584 -0.006 0.000 1.075 79 A CA -0.685 51.306 52.037 -0.078 0.000 0.746 79 A CB 0.783 19.752 19.000 -0.052 0.000 1.221 79 A HN 0.867 nan 8.150 nan 0.000 0.443 80 A N 2.296 125.112 122.820 -0.006 0.000 2.340 80 A HA 0.552 4.872 4.320 -0.000 0.000 0.268 80 A C 0.155 177.767 177.584 0.045 0.000 1.100 80 A CA -0.385 51.676 52.037 0.041 0.000 0.803 80 A CB 0.181 19.192 19.000 0.018 0.000 1.043 80 A HN 0.727 nan 8.150 nan 0.000 0.488 81 K N 1.612 122.049 120.400 0.062 0.000 2.316 81 K HA 0.280 4.600 4.320 -0.000 0.000 0.289 81 K C 0.185 176.836 176.600 0.085 0.000 1.070 81 K CA 0.488 56.811 56.287 0.060 0.000 0.928 81 K CB 0.397 32.933 32.500 0.061 0.000 1.039 81 K HN 0.777 nan 8.250 nan 0.000 0.480 82 T N -1.219 113.375 114.554 0.066 0.000 3.337 82 T HA 0.204 4.554 4.350 -0.000 0.000 0.299 82 T C 0.755 175.487 174.700 0.054 0.000 0.998 82 T CA -0.564 61.578 62.100 0.070 0.000 0.948 82 T CB 0.676 69.577 68.868 0.056 0.000 1.170 82 T HN 0.482 nan 8.240 nan 0.000 0.508 83 G N 1.644 110.474 108.800 0.050 0.000 3.227 83 G HA2 0.661 4.621 3.960 -0.000 0.000 0.171 83 G HA3 0.661 4.621 3.960 -0.000 0.000 0.171 83 G C 0.201 175.125 174.900 0.039 0.000 1.463 83 G CA -0.401 44.721 45.100 0.038 0.000 1.016 83 G HN 0.660 nan 8.290 nan 0.000 0.594 84 A N -0.844 121.996 122.820 0.032 0.000 2.498 84 A HA 0.406 4.726 4.320 -0.000 0.000 0.239 84 A C 1.518 179.126 177.584 0.039 0.000 1.068 84 A CA -0.157 51.897 52.037 0.030 0.000 0.766 84 A CB 0.711 19.725 19.000 0.024 0.000 1.003 84 A HN 0.672 nan 8.150 nan 0.000 0.497 85 V N 2.702 122.636 119.914 0.033 0.000 2.380 85 V HA -0.330 3.790 4.120 -0.000 0.000 0.251 85 V C 2.875 178.996 176.094 0.046 0.000 1.063 85 V CA 2.668 64.989 62.300 0.036 0.000 1.055 85 V CB -1.231 30.598 31.823 0.009 0.000 0.657 85 V HN 1.018 nan 8.190 nan 0.000 0.455 86 A N -0.361 122.482 122.820 0.039 0.000 2.019 86 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 86 A C 1.883 179.497 177.584 0.049 0.000 1.164 86 A CA 1.833 53.897 52.037 0.045 0.000 0.644 86 A CB -0.480 18.541 19.000 0.035 0.000 0.805 86 A HN 0.551 nan 8.150 nan 0.000 0.449 87 D N -0.459 119.968 120.400 0.044 0.000 2.348 87 D HA 0.017 4.657 4.640 -0.000 0.000 0.216 87 D C 1.619 177.950 176.300 0.050 0.000 0.970 87 D CA 0.643 54.667 54.000 0.041 0.000 0.889 87 D CB -0.060 40.759 40.800 0.031 0.000 0.912 87 D HN 0.567 nan 8.370 nan 0.000 0.524 88 I N -0.348 120.263 120.570 0.069 0.000 2.385 88 I HA -0.132 4.038 4.170 -0.000 0.000 0.244 88 I C 2.255 178.424 176.117 0.086 0.000 1.089 88 I CA 0.364 61.715 61.300 0.085 0.000 1.410 88 I CB 0.079 38.164 38.000 0.141 0.000 1.117 88 I HN -0.172 nan 8.210 nan 0.000 0.429 89 V N 0.723 120.692 119.914 0.091 0.000 2.379 89 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 89 V C 1.953 178.138 176.094 0.151 0.000 1.044 89 V CA 1.773 64.147 62.300 0.124 0.000 1.036 89 V CB -0.602 31.304 31.823 0.138 0.000 0.664 89 V HN 0.353 nan 8.190 nan 0.000 0.453 90 D N -0.260 120.203 120.400 0.104 0.000 2.117 90 D HA -0.075 4.565 4.640 -0.000 0.000 0.198 90 D C -0.233 176.111 176.300 0.075 0.000 0.982 90 D CA 1.386 55.437 54.000 0.085 0.000 0.828 90 D CB -1.550 39.284 40.800 0.056 0.000 0.967 90 D HN 0.381 nan 8.370 nan 0.000 0.464 91 P HA -0.124 nan 4.420 nan 0.000 0.217 91 P C 1.377 178.722 177.300 0.075 0.000 1.151 91 P CA 0.833 63.965 63.100 0.054 0.000 0.828 91 P CB -0.102 31.624 31.700 0.043 0.000 0.788 92 Y N 0.552 120.848 120.300 -0.008 0.000 2.145 92 Y HA -0.182 4.368 4.550 -0.000 0.000 0.286 92 Y C 2.050 177.967 175.900 0.027 0.000 1.145 92 Y CA 1.390 59.482 58.100 -0.015 0.000 1.148 92 Y CB -0.862 37.555 38.460 -0.072 0.000 0.981 92 Y HN -0.220 nan 8.280 nan 0.000 0.507 93 I N -0.517 120.077 120.570 0.039 0.000 2.208 93 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 93 I C 2.448 178.522 176.117 -0.072 0.000 1.097 93 I CA 1.569 62.863 61.300 -0.011 0.000 1.363 93 I CB -1.633 36.431 38.000 0.107 0.000 1.051 93 I HN 0.203 nan 8.210 nan 0.000 0.413 94 S N 0.416 116.092 115.700 -0.041 0.000 2.359 94 S HA -0.180 4.290 4.470 -0.000 0.000 0.224 94 S C 1.900 176.452 174.600 -0.080 0.000 1.035 94 S CA 1.231 59.405 58.200 -0.043 0.000 1.018 94 S CB -0.108 63.080 63.200 -0.020 0.000 0.876 94 S HN 0.422 nan 8.310 nan 0.000 0.448 95 E N 0.841 120.971 120.200 -0.117 0.000 2.047 95 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 95 E C 2.157 178.645 176.600 -0.187 0.000 0.987 95 E CA 0.622 56.942 56.400 -0.133 0.000 0.799 95 E CB -0.577 29.052 29.700 -0.119 0.000 0.752 95 E HN 0.343 nan 8.360 nan 0.000 0.449 96 L N 1.197 122.215 121.223 -0.341 0.000 1.989 96 L HA -0.178 4.162 4.340 -0.000 0.000 0.211 96 L C 2.236 179.025 176.870 -0.135 0.000 1.071 96 L CA 1.920 56.577 54.840 -0.306 0.000 0.749 96 L CB -0.795 40.971 42.059 -0.489 0.000 0.890 96 L HN -0.053 nan 8.230 nan 0.000 0.431 97 S N -1.202 114.437 115.700 -0.102 0.000 2.370 97 S HA -0.301 4.169 4.470 -0.000 0.000 0.226 97 S C 1.915 176.489 174.600 -0.043 0.000 1.033 97 S CA 1.516 59.685 58.200 -0.051 0.000 1.011 97 S CB -0.528 62.653 63.200 -0.033 0.000 0.852 97 S HN 0.662 nan 8.310 nan 0.000 0.457 98 Q N 0.831 120.601 119.800 -0.050 0.000 2.016 98 Q HA -0.095 4.245 4.340 -0.000 0.000 0.200 98 Q C 2.300 178.280 176.000 -0.033 0.000 0.978 98 Q CA 1.364 57.145 55.803 -0.036 0.000 0.833 98 Q CB -0.633 28.083 28.738 -0.036 0.000 0.895 98 Q HN 0.633 nan 8.270 nan 0.000 0.427 99 Q N 0.002 119.776 119.800 -0.043 0.000 2.084 99 Q HA 0.019 4.359 4.340 -0.000 0.000 0.202 99 Q C 2.076 178.064 176.000 -0.021 0.000 0.978 99 Q CA 1.502 57.287 55.803 -0.030 0.000 0.844 99 Q CB -0.238 28.479 28.738 -0.034 0.000 0.898 99 Q HN 0.510 nan 8.270 nan 0.000 0.426 100 R N 0.437 120.922 120.500 -0.026 0.000 2.334 100 R HA 0.117 4.457 4.340 -0.000 0.000 0.216 100 R C -0.093 176.201 176.300 -0.011 0.000 0.905 100 R CA -0.084 56.009 56.100 -0.012 0.000 1.064 100 R CB 0.334 30.630 30.300 -0.007 0.000 1.046 100 R HN 0.310 nan 8.270 nan 0.000 0.508 101 Q N 1.059 120.850 119.800 -0.015 0.000 2.460 101 Q HA -0.158 4.182 4.340 -0.000 0.000 0.311 101 Q C -0.722 175.273 176.000 -0.009 0.000 1.396 101 Q CA 0.323 56.120 55.803 -0.011 0.000 0.838 101 Q CB -1.624 27.109 28.738 -0.008 0.000 1.140 101 Q HN 0.371 nan 8.270 nan 0.000 0.415 102 L N 0.466 121.682 121.223 -0.011 0.000 2.452 102 L HA 0.224 4.563 4.340 -0.000 0.000 0.267 102 L C 1.486 178.352 176.870 -0.006 0.000 1.188 102 L CA 0.295 55.130 54.840 -0.008 0.000 0.821 102 L CB 0.325 42.380 42.059 -0.007 0.000 1.102 102 L HN 0.294 nan 8.230 nan 0.000 0.470 103 T N -2.145 112.406 114.554 -0.005 0.000 2.788 103 T HA 0.095 4.445 4.350 -0.000 0.000 0.287 103 T C 1.068 175.766 174.700 -0.002 0.000 1.007 103 T CA -0.759 61.338 62.100 -0.004 0.000 1.005 103 T CB 0.704 69.569 68.868 -0.005 0.000 1.012 103 T HN 0.484 nan 8.240 nan 0.000 0.530 104 N N 0.553 119.252 118.700 -0.001 0.000 2.104 104 N HA -0.148 4.592 4.740 -0.000 0.000 0.190 104 N C 1.765 177.276 175.510 0.002 0.000 1.024 104 N CA 1.559 54.609 53.050 0.001 0.000 0.853 104 N CB -0.406 38.082 38.487 0.001 0.000 1.008 104 N HN 0.894 nan 8.380 nan 0.000 0.424 105 E N 1.243 121.442 120.200 -0.001 0.000 2.038 105 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 105 E C 1.504 178.101 176.600 -0.005 0.000 1.000 105 E CA 1.231 57.629 56.400 -0.003 0.000 0.803 105 E CB 0.060 29.757 29.700 -0.006 0.000 0.750 105 E HN 0.377 nan 8.360 nan 0.000 0.448 106 E N 0.219 120.415 120.200 -0.007 0.000 2.058 106 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 106 E C 2.054 178.655 176.600 0.001 0.000 0.997 106 E CA 1.180 57.573 56.400 -0.011 0.000 0.801 106 E CB -0.215 29.478 29.700 -0.011 0.000 0.746 106 E HN 0.408 nan 8.360 nan 0.000 0.450 107 A N 1.418 124.244 122.820 0.009 0.000 1.877 107 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 107 A C 2.022 179.629 177.584 0.038 0.000 1.186 107 A CA 1.382 53.434 52.037 0.025 0.000 0.620 107 A CB -0.326 18.684 19.000 0.018 0.000 0.822 107 A HN 0.061 nan 8.150 nan 0.000 0.443 108 E N 0.597 120.812 120.200 0.024 0.000 2.072 108 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 108 E C 1.802 178.416 176.600 0.023 0.000 0.985 108 E CA 1.077 57.493 56.400 0.027 0.000 0.801 108 E CB -0.550 29.160 29.700 0.017 0.000 0.750 108 E HN 0.582 nan 8.360 nan 0.000 0.452 109 N N 0.296 119.000 118.700 0.006 0.000 2.120 109 N HA -0.093 4.647 4.740 -0.000 0.000 0.188 109 N C 1.806 177.308 175.510 -0.014 0.000 1.024 109 N CA 1.480 54.526 53.050 -0.007 0.000 0.852 109 N CB -0.490 37.981 38.487 -0.028 0.000 1.003 109 N HN 0.160 nan 8.380 nan 0.000 0.424 110 T N 0.902 115.445 114.554 -0.017 0.000 2.821 110 T HA -0.067 4.283 4.350 -0.000 0.000 0.267 110 T C 1.949 176.697 174.700 0.080 0.000 1.046 110 T CA 0.639 62.715 62.100 -0.040 0.000 1.139 110 T CB 0.139 69.028 68.868 0.035 0.000 0.871 110 T HN 0.265 nan 8.240 nan 0.000 0.454 111 R N 1.201 121.784 120.500 0.138 0.000 2.073 111 R HA -0.099 4.241 4.340 -0.000 0.000 0.234 111 R C 2.021 178.395 176.300 0.124 0.000 1.134 111 R CA 1.471 57.682 56.100 0.185 0.000 0.952 111 R CB -0.190 30.185 30.300 0.125 0.000 0.850 111 R HN 0.273 nan 8.270 nan 0.000 0.433 112 N N -0.092 118.646 118.700 0.063 0.000 2.244 112 N HA -0.193 4.547 4.740 -0.000 0.000 0.183 112 N C 1.430 176.939 175.510 -0.001 0.000 1.016 112 N CA 1.034 54.100 53.050 0.027 0.000 0.866 112 N CB -0.513 37.984 38.487 0.017 0.000 0.980 112 N HN 0.325 nan 8.380 nan 0.000 0.430 113 Y N 0.636 120.834 120.300 -0.169 0.000 2.145 113 Y HA -0.183 4.367 4.550 -0.000 0.000 0.286 113 Y C 1.780 177.493 175.900 -0.312 0.000 1.145 113 Y CA 1.573 59.498 58.100 -0.292 0.000 1.148 113 Y CB -0.442 37.739 38.460 -0.466 0.000 0.981 113 Y HN -0.133 nan 8.280 nan 0.000 0.507 114 F N -0.266 119.651 119.950 -0.054 0.000 2.206 114 F HA -0.125 4.401 4.527 -0.000 0.000 0.298 114 F C 2.512 178.158 175.800 -0.257 0.000 1.090 114 F CA 1.689 59.544 58.000 -0.241 0.000 1.323 114 F CB -1.292 37.679 39.000 -0.047 0.000 1.028 114 F HN -0.059 nan 8.300 nan 0.000 0.492 115 T N -0.419 114.155 114.554 0.033 0.000 2.788 115 T HA -0.229 4.121 4.350 -0.000 0.000 0.268 115 T C 2.069 176.702 174.700 -0.112 0.000 1.044 115 T CA 1.378 63.463 62.100 -0.025 0.000 1.139 115 T CB -0.249 68.623 68.868 0.006 0.000 0.867 115 T HN 0.195 nan 8.240 nan 0.000 0.454 116 Q N 1.038 120.739 119.800 -0.164 0.000 2.050 116 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 116 Q C 2.195 178.036 176.000 -0.264 0.000 0.980 116 Q CA 1.384 57.068 55.803 -0.197 0.000 0.840 116 Q CB -0.129 28.484 28.738 -0.208 0.000 0.898 116 Q HN 0.285 nan 8.270 nan 0.000 0.424 117 K N 0.420 120.578 120.400 -0.403 0.000 2.032 117 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 117 K C 2.256 178.641 176.600 -0.359 0.000 1.048 117 K CA 0.884 56.910 56.287 -0.436 0.000 0.927 117 K CB -0.460 31.616 32.500 -0.707 0.000 0.712 117 K HN 0.185 nan 8.250 nan 0.000 0.441 118 L N 1.553 122.574 121.223 -0.337 0.000 2.109 118 L HA -0.086 4.253 4.340 -0.000 0.000 0.207 118 L C 2.340 179.089 176.870 -0.201 0.000 1.086 118 L CA 1.459 56.107 54.840 -0.321 0.000 0.760 118 L CB -0.485 41.421 42.059 -0.255 0.000 0.910 118 L HN 0.159 nan 8.230 nan 0.000 0.437 119 Q N -0.382 119.328 119.800 -0.150 0.000 2.378 119 Q HA 0.111 4.451 4.340 -0.000 0.000 0.205 119 Q C 1.071 177.011 176.000 -0.100 0.000 0.954 119 Q CA 0.663 56.406 55.803 -0.101 0.000 0.901 119 Q CB -0.134 28.560 28.738 -0.074 0.000 0.981 119 Q HN 0.484 nan 8.270 nan 0.000 0.483 123 A N 1.360 124.184 122.820 0.006 0.000 1.908 123 A HA 0.276 4.595 4.320 -0.000 0.000 0.218 123 A C 2.335 179.942 177.584 0.038 0.000 1.181 123 A CA 2.421 54.471 52.037 0.022 0.000 0.627 123 A CB -1.613 17.398 19.000 0.019 0.000 0.818 123 A HN 1.814 nan 8.150 nan 0.000 0.445 124 A N -1.227 121.612 122.820 0.031 0.000 1.898 124 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 124 A C 2.307 179.924 177.584 0.056 0.000 1.181 124 A CA 2.215 54.275 52.037 0.038 0.000 0.620 124 A CB -1.200 17.815 19.000 0.024 0.000 0.819 124 A HN 0.426 nan 8.150 nan 0.000 0.442 125 T N -0.774 113.810 114.554 0.049 0.000 2.746 125 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 125 T C 2.080 176.856 174.700 0.127 0.000 1.039 125 T CA 1.529 63.670 62.100 0.069 0.000 1.142 125 T CB -0.220 68.666 68.868 0.030 0.000 0.866 125 T HN 0.552 nan 8.240 nan 0.000 0.444 126 R N 1.082 121.640 120.500 0.097 0.000 2.081 126 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 126 R C 2.456 178.942 176.300 0.310 0.000 1.131 126 R CA 1.618 57.822 56.100 0.172 0.000 0.960 126 R CB -0.132 30.207 30.300 0.065 0.000 0.856 126 R HN 0.300 nan 8.270 nan 0.000 0.436 127 K N 0.165 120.676 120.400 0.185 0.000 2.026 127 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 127 K C 1.918 178.608 176.600 0.149 0.000 1.048 127 K CA 1.946 58.324 56.287 0.152 0.000 0.929 127 K CB -0.043 32.509 32.500 0.088 0.000 0.713 127 K HN 0.024 nan 8.250 nan 0.000 0.439 128 E N -0.057 120.231 120.200 0.146 0.000 2.152 128 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 128 E C 1.536 178.235 176.600 0.165 0.000 0.983 128 E CA 1.167 57.639 56.400 0.120 0.000 0.818 128 E CB -0.390 29.361 29.700 0.086 0.000 0.758 128 E HN 0.502 nan 8.360 nan 0.000 0.467 129 W N 1.032 122.353 121.300 0.035 0.000 2.335 129 W HA -0.228 4.432 4.660 -0.000 0.000 0.311 129 W C 2.065 178.621 176.519 0.062 0.000 1.213 129 W CA 2.804 60.176 57.345 0.046 0.000 1.274 129 W CB -0.660 28.832 29.460 0.053 0.000 1.148 129 W HN 0.107 nan 8.180 nan 0.000 0.498 130 A N -0.028 122.787 122.820 -0.009 0.000 1.898 130 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 130 A C 2.051 179.538 177.584 -0.162 0.000 1.181 130 A CA 2.200 54.084 52.037 -0.256 0.000 0.620 130 A CB -1.231 17.782 19.000 0.022 0.000 0.819 130 A HN 0.227 nan 8.150 nan 0.000 0.442 131 V N 0.151 120.046 119.914 -0.033 0.000 2.287 131 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 131 V C 2.659 178.796 176.094 0.072 0.000 1.053 131 V CA 2.436 64.749 62.300 0.021 0.000 1.027 131 V CB -0.842 31.040 31.823 0.098 0.000 0.646 131 V HN 0.559 nan 8.190 nan 0.000 0.447 132 R N -0.301 120.210 120.500 0.018 0.000 2.091 132 R HA -0.185 4.155 4.340 -0.000 0.000 0.238 132 R C 2.397 178.658 176.300 -0.065 0.000 1.136 132 R CA 1.441 57.550 56.100 0.015 0.000 0.959 132 R CB -0.378 29.901 30.300 -0.034 0.000 0.856 132 R HN 0.519 nan 8.270 nan 0.000 0.437 133 Q N 0.178 119.836 119.800 -0.237 0.000 2.124 133 Q HA -0.071 4.269 4.340 -0.000 0.000 0.202 133 Q C 2.142 177.873 176.000 -0.448 0.000 0.977 133 Q CA 1.686 57.332 55.803 -0.261 0.000 0.850 133 Q CB -0.367 28.199 28.738 -0.287 0.000 0.901 133 Q HN 0.382 nan 8.270 nan 0.000 0.429 134 A N -0.087 122.323 122.820 -0.684 0.000 1.933 134 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 134 A C 1.837 179.191 177.584 -0.383 0.000 1.175 134 A CA 1.009 52.412 52.037 -1.057 0.000 0.628 134 A CB -0.772 17.797 19.000 -0.719 0.000 0.814 134 A HN 0.326 nan 8.150 nan 0.000 0.444 135 Y N 0.137 120.355 120.300 -0.136 0.000 2.274 135 Y HA -0.160 4.390 4.550 -0.000 0.000 0.290 135 Y C 2.158 177.966 175.900 -0.152 0.000 1.145 135 Y CA 1.474 59.495 58.100 -0.131 0.000 1.203 135 Y CB -0.370 38.014 38.460 -0.128 0.000 0.984 135 Y HN 0.260 nan 8.280 nan 0.000 0.533 136 I N -0.872 119.703 120.570 0.007 0.000 2.142 136 I HA -0.272 3.898 4.170 -0.000 0.000 0.240 136 I C 2.731 178.879 176.117 0.051 0.000 1.078 136 I CA 1.494 62.806 61.300 0.021 0.000 1.343 136 I CB -1.067 36.949 38.000 0.026 0.000 1.046 136 I HN 0.245 nan 8.210 nan 0.000 0.405 137 G N 1.291 110.133 108.800 0.069 0.000 2.469 137 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.220 137 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.220 137 G C 1.674 176.702 174.900 0.214 0.000 1.136 137 G CA 0.870 46.136 45.100 0.275 0.000 0.759 137 G HN 0.272 nan 8.290 nan 0.000 0.562 138 L N 1.636 122.788 121.223 -0.119 0.000 2.046 138 L HA 0.112 4.452 4.340 -0.000 0.000 0.208 138 L C 2.810 179.657 176.870 -0.038 0.000 1.077 138 L CA 2.374 57.021 54.840 -0.321 0.000 0.747 138 L CB -1.080 40.536 42.059 -0.738 0.000 0.896 138 L HN 0.163 nan 8.230 nan 0.000 0.432 139 G N -1.747 107.045 108.800 -0.014 0.000 2.476 139 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.218 139 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.218 139 G C 1.444 176.399 174.900 0.091 0.000 1.164 139 G CA 1.349 46.469 45.100 0.033 0.000 0.768 139 G HN 0.443 nan 8.290 nan 0.000 0.560 140 T N 0.676 115.311 114.554 0.135 0.000 2.684 140 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 140 T C 1.949 176.768 174.700 0.197 0.000 1.036 140 T CA 1.298 63.492 62.100 0.156 0.000 1.148 140 T CB -0.349 68.630 68.868 0.184 0.000 0.863 140 T HN 0.265 nan 8.240 nan 0.000 0.436 141 F N 1.657 121.675 119.950 0.114 0.000 2.126 141 F HA -0.065 4.462 4.527 -0.000 0.000 0.299 141 F C 1.932 177.779 175.800 0.079 0.000 1.096 141 F CA 1.172 59.258 58.000 0.143 0.000 1.255 141 F CB -0.434 38.726 39.000 0.266 0.000 0.997 141 F HN 0.049 nan 8.300 nan 0.000 0.479 142 L N -0.223 121.156 121.223 0.260 0.000 2.046 142 L HA -0.246 4.093 4.340 -0.000 0.000 0.208 142 L C 2.452 179.334 176.870 0.020 0.000 1.077 142 L CA 1.261 56.172 54.840 0.118 0.000 0.747 142 L CB -0.792 41.328 42.059 0.101 0.000 0.896 142 L HN 0.238 nan 8.230 nan 0.000 0.432 143 L N -0.598 120.639 121.223 0.024 0.000 2.056 143 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 143 L C 2.899 179.739 176.870 -0.049 0.000 1.078 143 L CA 1.051 55.886 54.840 -0.010 0.000 0.749 143 L CB -0.739 41.323 42.059 0.006 0.000 0.901 143 L HN 0.213 nan 8.230 nan 0.000 0.433 144 A N 0.239 123.028 122.820 -0.052 0.000 1.908 144 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 144 A C 2.555 180.034 177.584 -0.175 0.000 1.181 144 A CA 1.875 53.857 52.037 -0.092 0.000 0.627 144 A CB -0.814 18.141 19.000 -0.074 0.000 0.818 144 A HN 0.401 nan 8.150 nan 0.000 0.445 145 A N -0.141 122.518 122.820 -0.268 0.000 1.908 145 A HA 0.072 4.392 4.320 -0.000 0.000 0.218 145 A C 2.518 180.002 177.584 -0.167 0.000 1.181 145 A CA 2.393 54.277 52.037 -0.254 0.000 0.627 145 A CB -1.067 17.759 19.000 -0.291 0.000 0.818 145 A HN 1.139 nan 8.150 nan 0.000 0.445 146 A N -0.463 122.292 122.820 -0.109 0.000 1.902 146 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 146 A C 2.033 179.349 177.584 -0.446 0.000 1.181 146 A CA 1.863 53.791 52.037 -0.182 0.000 0.623 146 A CB -0.563 18.448 19.000 0.018 0.000 0.818 146 A HN 0.696 nan 8.150 nan 0.000 0.443 147 E N -0.258 119.789 120.200 -0.255 0.000 2.110 147 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 147 E C 1.516 177.986 176.600 -0.216 0.000 0.988 147 E CA 1.066 57.355 56.400 -0.184 0.000 0.804 147 E CB -0.181 29.503 29.700 -0.026 0.000 0.745 147 E HN 0.608 nan 8.360 nan 0.000 0.458 148 L N 0.575 121.668 121.223 -0.218 0.000 2.591 148 L HA 0.096 4.436 4.340 -0.000 0.000 0.228 148 L C 0.074 176.820 176.870 -0.207 0.000 1.133 148 L CA 0.284 55.027 54.840 -0.162 0.000 0.880 148 L CB -0.104 41.888 42.059 -0.112 0.000 1.033 148 L HN 0.106 nan 8.230 nan 0.000 0.450 149 E N -0.474 119.436 120.200 -0.484 0.000 2.389 149 E HA -0.186 4.164 4.350 -0.000 0.000 0.243 149 E C -0.518 176.088 176.600 0.010 0.000 1.154 149 E CA -0.084 55.900 56.400 -0.694 0.000 0.723 149 E CB -1.442 28.015 29.700 -0.404 0.000 1.261 149 E HN 0.143 nan 8.360 nan 0.000 0.390 150 V N 1.207 121.111 119.914 -0.016 0.000 2.427 150 V HA 0.201 4.321 4.120 -0.000 0.000 0.286 150 V C 0.540 176.733 176.094 0.165 0.000 1.034 150 V CA -0.551 61.745 62.300 -0.006 0.000 0.893 150 V CB 1.782 33.513 31.823 -0.153 0.000 0.982 150 V HN 0.139 nan 8.190 nan 0.000 0.452 151 D N 2.527 122.984 120.400 0.095 0.000 2.253 151 D HA 0.671 5.311 4.640 -0.000 0.000 0.249 151 D C -0.024 176.381 176.300 0.175 0.000 1.049 151 D CA 0.232 54.303 54.000 0.118 0.000 0.929 151 D CB 2.028 42.831 40.800 0.005 0.000 1.176 151 D HN 0.749 nan 8.370 nan 0.000 0.437 152 S N -0.555 115.224 115.700 0.130 0.000 2.643 152 S HA 0.560 5.030 4.470 -0.000 0.000 0.270 152 S C -1.385 173.315 174.600 0.167 0.000 1.166 152 S CA -0.850 57.522 58.200 0.287 0.000 0.815 152 S CB 1.785 65.146 63.200 0.268 0.000 1.139 152 S HN 0.577 nan 8.310 nan 0.000 0.472 153 C N 2.519 121.962 119.300 0.238 0.000 2.817 153 C HA 0.711 5.171 4.460 -0.000 0.000 0.385 153 C C -2.878 172.157 174.990 0.076 0.000 1.050 153 C CA -0.835 58.238 59.018 0.091 0.000 1.245 153 C CB 0.612 28.416 27.740 0.106 0.000 1.706 153 C HN 0.858 nan 8.230 nan 0.000 0.488 157 G N 3.078 111.869 108.800 -0.014 0.000 3.197 157 G HA2 0.370 4.330 3.960 -0.000 0.000 0.257 157 G HA3 0.370 4.330 3.960 -0.000 0.000 0.257 157 G C 0.249 175.282 174.900 0.223 0.000 0.835 157 G CA 0.162 45.240 45.100 -0.035 0.000 2.001 157 G HN 0.220 nan 8.290 nan 0.000 0.625 158 I N -3.615 117.035 120.570 0.133 0.000 2.865 158 I HA 0.590 4.759 4.170 -0.000 0.000 0.302 158 I C -0.889 175.208 176.117 -0.033 0.000 1.140 158 I CA -1.396 59.890 61.300 -0.023 0.000 1.021 158 I CB 2.451 40.074 38.000 -0.628 0.000 1.233 158 I HN -0.078 nan 8.210 nan 0.000 0.427 159 E N 2.716 122.933 120.200 0.028 0.000 2.044 159 E HA 0.201 4.551 4.350 -0.000 0.000 0.282 159 E C -0.300 176.314 176.600 0.023 0.000 1.031 159 E CA -0.277 56.184 56.400 0.103 0.000 0.824 159 E CB 0.762 30.538 29.700 0.127 0.000 1.076 159 E HN 0.608 nan 8.360 nan 0.000 0.395 160 H N 1.817 120.906 119.070 0.032 0.000 2.353 160 H HA -0.121 4.434 4.556 -0.000 0.000 0.300 160 H C 1.059 176.415 175.328 0.047 0.000 1.090 160 H CA 1.354 57.400 56.048 -0.003 0.000 1.327 160 H CB 0.235 29.994 29.762 -0.006 0.000 1.383 160 H HN 0.446 nan 8.280 nan 0.000 0.508 161 D N 0.080 120.579 120.400 0.165 0.000 2.144 161 D HA -0.057 4.583 4.640 -0.000 0.000 0.200 161 D C 2.240 178.562 176.300 0.037 0.000 0.978 161 D CA 1.143 55.197 54.000 0.089 0.000 0.833 161 D CB -0.394 40.446 40.800 0.067 0.000 0.961 161 D HN 0.417 nan 8.370 nan 0.000 0.470 162 A N -0.031 122.794 122.820 0.008 0.000 1.898 162 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 162 A C 2.006 179.522 177.584 -0.114 0.000 1.181 162 A CA 1.015 52.944 52.037 -0.179 0.000 0.620 162 A CB -0.932 17.795 19.000 -0.454 0.000 0.819 162 A HN 0.186 nan 8.150 nan 0.000 0.442 163 Y N 0.832 121.041 120.300 -0.153 0.000 2.145 163 Y HA -0.195 4.355 4.550 -0.000 0.000 0.286 163 Y C 2.259 178.112 175.900 -0.079 0.000 1.145 163 Y CA 1.694 59.729 58.100 -0.108 0.000 1.148 163 Y CB -0.368 38.041 38.460 -0.087 0.000 0.981 163 Y HN 0.339 nan 8.280 nan 0.000 0.507 164 D N -0.543 119.929 120.400 0.120 0.000 2.123 164 D HA -0.170 4.470 4.640 -0.000 0.000 0.196 164 D C 1.779 178.082 176.300 0.005 0.000 0.992 164 D CA 1.171 55.205 54.000 0.056 0.000 0.833 164 D CB -0.353 40.482 40.800 0.058 0.000 0.954 164 D HN 0.320 nan 8.370 nan 0.000 0.455 165 N N 0.478 119.165 118.700 -0.022 0.000 2.106 165 N HA -0.038 4.702 4.740 -0.000 0.000 0.188 165 N C 2.145 177.614 175.510 -0.069 0.000 1.029 165 N CA 0.383 53.405 53.050 -0.046 0.000 0.848 165 N CB -0.289 38.160 38.487 -0.064 0.000 1.007 165 N HN 0.238 nan 8.380 nan 0.000 0.423 166 I N 1.001 121.503 120.570 -0.113 0.000 2.208 166 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 166 I C 1.509 177.569 176.117 -0.095 0.000 1.097 166 I CA 0.999 62.223 61.300 -0.127 0.000 1.363 166 I CB -0.104 37.774 38.000 -0.204 0.000 1.051 166 I HN 0.051 nan 8.210 nan 0.000 0.413 167 L N -0.009 121.165 121.223 -0.082 0.000 2.612 167 L HA 0.102 4.442 4.340 -0.000 0.000 0.230 167 L C 0.730 177.580 176.870 -0.034 0.000 1.140 167 L CA -0.083 54.724 54.840 -0.056 0.000 0.896 167 L CB -0.264 41.770 42.059 -0.043 0.000 1.065 167 L HN 0.143 nan 8.230 nan 0.000 0.447 168 S N 0.423 116.105 115.700 -0.030 0.000 3.559 168 S HA -0.181 4.289 4.470 -0.000 0.000 0.369 168 S C 1.182 175.775 174.600 -0.011 0.000 0.987 168 S CA 0.270 58.458 58.200 -0.020 0.000 1.187 168 S CB -1.470 61.718 63.200 -0.020 0.000 0.914 168 S HN 0.401 nan 8.310 nan 0.000 0.480 169 L N -0.391 120.830 121.223 -0.004 0.000 2.395 169 L HA 0.037 4.377 4.340 -0.000 0.000 0.218 169 L C 2.383 179.255 176.870 0.004 0.000 1.130 169 L CA 0.907 55.748 54.840 0.001 0.000 0.826 169 L CB -0.285 41.781 42.059 0.011 0.000 0.941 169 L HN 0.329 nan 8.230 nan 0.000 0.451 170 K N 0.434 120.837 120.400 0.005 0.000 2.103 170 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 170 K C 1.548 178.150 176.600 0.004 0.000 1.048 170 K CA 1.508 57.800 56.287 0.007 0.000 0.930 170 K CB 0.042 32.546 32.500 0.007 0.000 0.716 170 K HN 0.196 nan 8.250 nan 0.000 0.444 171 D N 0.574 120.974 120.400 -0.000 0.000 2.157 171 D HA -0.211 4.429 4.640 -0.000 0.000 0.191 171 D C 1.373 177.673 176.300 -0.001 0.000 1.004 171 D CA 1.332 55.331 54.000 -0.002 0.000 0.854 171 D CB 0.014 40.810 40.800 -0.006 0.000 0.936 171 D HN 0.262 nan 8.370 nan 0.000 0.446 172 L N -1.472 119.750 121.223 -0.001 0.000 2.693 172 L HA 0.295 4.635 4.340 -0.000 0.000 0.235 172 L C 1.167 178.038 176.870 0.003 0.000 1.127 172 L CA 0.157 54.995 54.840 -0.003 0.000 0.914 172 L CB 0.341 42.394 42.059 -0.009 0.000 1.193 172 L HN 0.077 nan 8.230 nan 0.000 0.502 173 G N 1.386 110.191 108.800 0.008 0.000 2.198 173 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.257 173 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.257 173 G C -0.187 174.725 174.900 0.019 0.000 1.042 173 G CA 0.135 45.245 45.100 0.016 0.000 0.791 173 G HN 0.254 nan 8.290 nan 0.000 0.502 174 L N -0.405 120.826 121.223 0.014 0.000 2.354 174 L HA 0.794 5.134 4.340 -0.000 0.000 0.264 174 L C -0.026 176.856 176.870 0.019 0.000 1.008 174 L CA -0.975 53.873 54.840 0.013 0.000 0.819 174 L CB 2.480 44.538 42.059 -0.001 0.000 1.339 174 L HN 0.105 nan 8.230 nan 0.000 0.420 175 S N -0.149 115.563 115.700 0.020 0.000 2.647 175 S HA 0.333 4.803 4.470 -0.000 0.000 0.300 175 S C -0.476 174.137 174.600 0.021 0.000 1.129 175 S CA -0.563 57.656 58.200 0.031 0.000 1.029 175 S CB 1.899 65.120 63.200 0.035 0.000 1.007 175 S HN 0.547 nan 8.310 nan 0.000 0.484 176 T N 2.802 117.381 114.554 0.042 0.000 2.908 176 T HA 0.129 4.479 4.350 -0.000 0.000 0.301 176 T C 1.311 176.041 174.700 0.049 0.000 1.019 176 T CA -0.001 62.105 62.100 0.011 0.000 1.152 176 T CB 0.481 69.357 68.868 0.013 0.000 0.966 176 T HN 0.398 nan 8.240 nan 0.000 0.540 177 V N 3.217 123.058 119.914 -0.123 0.000 2.599 177 V HA 0.349 4.469 4.120 -0.000 0.000 0.237 177 V C 0.080 176.141 176.094 -0.055 0.000 1.081 177 V CA 0.727 62.949 62.300 -0.130 0.000 1.107 177 V CB -0.264 31.302 31.823 -0.428 0.000 0.808 177 V HN 0.905 nan 8.190 nan 0.000 0.486 178 F N -1.442 118.433 119.950 -0.124 0.000 2.711 178 F HA 0.916 5.443 4.527 -0.000 0.000 0.313 178 F C -0.641 175.061 175.800 -0.162 0.000 1.141 178 F CA -1.371 56.515 58.000 -0.190 0.000 0.941 178 F CB 1.053 39.886 39.000 -0.278 0.000 1.349 178 F HN -0.005 nan 8.300 nan 0.000 0.464 179 A N -0.133 122.749 122.820 0.104 0.000 2.380 179 A HA 0.779 5.099 4.320 -0.000 0.000 0.315 179 A C -1.617 176.036 177.584 0.115 0.000 1.101 179 A CA -0.720 51.366 52.037 0.081 0.000 0.771 179 A CB 1.418 20.453 19.000 0.058 0.000 1.287 179 A HN 1.042 nan 8.150 nan 0.000 0.436 180 C N 3.359 122.718 119.300 0.098 0.000 2.801 180 C HA 0.458 4.918 4.460 -0.000 0.000 0.296 180 C C -2.580 172.467 174.990 0.094 0.000 1.054 180 C CA -1.146 57.930 59.018 0.097 0.000 1.442 180 C CB 0.517 28.276 27.740 0.032 0.000 1.860 180 C HN 0.717 nan 8.230 nan 0.000 0.459 181 P HA 0.215 nan 4.420 nan 0.000 0.266 181 P C -0.328 176.873 177.300 -0.165 0.000 1.195 181 P CA 0.825 63.805 63.100 -0.200 0.000 0.768 181 P CB 0.965 32.402 31.700 -0.439 0.000 0.838 182 V N -1.197 118.568 119.914 -0.249 0.000 3.078 182 V HA 0.991 5.111 4.120 -0.000 0.000 0.311 182 V C 0.097 176.076 176.094 -0.192 0.000 1.138 182 V CA 0.014 62.266 62.300 -0.080 0.000 1.007 182 V CB 1.449 33.293 31.823 0.034 0.000 1.045 182 V HN 0.951 nan 8.190 nan 0.000 0.432 183 G N 0.984 109.713 108.800 -0.118 0.000 2.470 183 G HA2 0.267 4.227 3.960 -0.000 0.000 0.145 183 G HA3 0.267 4.227 3.960 -0.000 0.000 0.145 183 G C -2.108 172.497 174.900 -0.492 0.000 1.223 183 G CA -0.217 44.722 45.100 -0.268 0.000 1.058 183 G HN 1.140 nan 8.290 nan 0.000 0.469 184 Y N 1.657 122.138 120.300 0.303 0.000 2.391 184 Y HA 0.621 5.171 4.550 -0.000 0.000 0.341 184 Y C 0.977 176.976 175.900 0.166 0.000 0.965 184 Y CA -0.780 57.450 58.100 0.217 0.000 1.067 184 Y CB 1.515 40.072 38.460 0.161 0.000 1.199 184 Y HN 0.813 nan 8.280 nan 0.000 0.450 185 R N 0.644 121.237 120.500 0.154 0.000 2.756 185 R HA 0.234 4.574 4.340 -0.000 0.000 0.264 185 R C 0.096 176.438 176.300 0.069 0.000 1.026 185 R CA -0.244 55.845 56.100 -0.017 0.000 1.121 185 R CB 0.577 30.862 30.300 -0.025 0.000 0.999 185 R HN 0.592 nan 8.270 nan 0.000 0.449 186 S N 0.117 115.831 115.700 0.023 0.000 2.580 186 S HA 0.023 4.492 4.470 -0.000 0.000 0.274 186 S C 0.837 175.451 174.600 0.024 0.000 1.329 186 S CA -0.511 57.718 58.200 0.049 0.000 1.036 186 S CB 1.057 64.286 63.200 0.048 0.000 0.919 186 S HN 0.771 nan 8.310 nan 0.000 0.515 187 E N 2.773 123.003 120.200 0.051 0.000 2.209 187 E HA -0.157 4.192 4.350 -0.000 0.000 0.196 187 E C 1.918 178.564 176.600 0.077 0.000 0.993 187 E CA 1.179 57.620 56.400 0.069 0.000 0.819 187 E CB -0.175 29.575 29.700 0.083 0.000 0.745 187 E HN 0.759 nan 8.360 nan 0.000 0.477 188 A N 1.320 124.173 122.820 0.056 0.000 2.168 188 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 188 A C 0.961 178.565 177.584 0.034 0.000 1.152 188 A CA 0.376 52.446 52.037 0.055 0.000 0.716 188 A CB 0.009 19.037 19.000 0.047 0.000 0.794 188 A HN 0.038 nan 8.150 nan 0.000 0.465 189 D N 0.882 121.276 120.400 -0.009 0.000 2.367 189 D HA 0.096 4.736 4.640 -0.000 0.000 0.255 189 D C 1.538 177.774 176.300 -0.106 0.000 1.300 189 D CA 0.841 54.810 54.000 -0.051 0.000 0.959 189 D CB 0.635 41.394 40.800 -0.068 0.000 1.064 189 D HN 0.343 nan 8.370 nan 0.000 0.509 190 T N -0.650 113.896 114.554 -0.013 0.000 3.072 190 T HA -0.168 4.182 4.350 -0.000 0.000 0.266 190 T C 1.750 176.419 174.700 -0.051 0.000 1.127 190 T CA 1.305 63.442 62.100 0.061 0.000 1.107 190 T CB -0.353 68.576 68.868 0.101 0.000 0.910 190 T HN 0.372 nan 8.240 nan 0.000 0.513 191 T N 0.762 115.252 114.554 -0.106 0.000 2.995 191 T HA -0.139 4.211 4.350 -0.000 0.000 0.269 191 T C 2.022 176.519 174.700 -0.338 0.000 1.091 191 T CA 0.975 63.012 62.100 -0.106 0.000 1.128 191 T CB -0.577 68.296 68.868 0.008 0.000 0.891 191 T HN 0.727 nan 8.240 nan 0.000 0.492 192 Q N -0.034 119.334 119.800 -0.720 0.000 2.291 192 Q HA -0.063 4.277 4.340 -0.000 0.000 0.206 192 Q C 1.129 176.559 176.000 -0.950 0.000 0.976 192 Q CA 1.155 56.140 55.803 -1.364 0.000 0.875 192 Q CB -0.645 27.164 28.738 -1.548 0.000 0.927 192 Q HN 0.590 nan 8.270 nan 0.000 0.450 193 F N 1.202 120.968 119.950 -0.307 0.000 2.727 193 F HA 0.283 4.810 4.527 -0.000 0.000 0.302 193 F C 0.621 176.325 175.800 -0.159 0.000 1.097 193 F CA -0.381 57.493 58.000 -0.210 0.000 1.330 193 F CB 0.083 38.994 39.000 -0.148 0.000 1.084 193 F HN 0.002 nan 8.300 nan 0.000 0.578 194 Q N 1.243 121.015 119.800 -0.046 0.000 2.352 194 Q HA 0.101 4.441 4.340 -0.000 0.000 0.260 194 Q C 0.214 176.183 176.000 -0.052 0.000 0.976 194 Q CA -0.365 55.418 55.803 -0.034 0.000 0.881 194 Q CB 0.986 29.700 28.738 -0.041 0.000 1.235 194 Q HN -0.048 nan 8.270 nan 0.000 0.419 195 K N 2.343 122.725 120.400 -0.031 0.000 2.451 195 K HA -0.036 4.284 4.320 -0.000 0.000 0.280 195 K C -0.420 176.156 176.600 -0.040 0.000 1.020 195 K CA 0.211 56.477 56.287 -0.034 0.000 1.008 195 K CB 0.453 32.939 32.500 -0.023 0.000 0.917 195 K HN 0.294 nan 8.250 nan 0.000 0.478 196 K N 2.801 123.174 120.400 -0.046 0.000 2.401 196 K HA 0.134 4.453 4.320 -0.000 0.000 0.278 196 K C -1.126 175.452 176.600 -0.036 0.000 1.018 196 K CA -0.396 55.865 56.287 -0.042 0.000 0.981 196 K CB 0.597 33.070 32.500 -0.045 0.000 0.933 196 K HN 0.336 nan 8.250 nan 0.000 0.477 197 V N 5.935 125.829 119.914 -0.034 0.000 2.448 197 V HA 0.503 4.622 4.120 -0.000 0.000 0.295 197 V C -0.315 175.754 176.094 -0.041 0.000 1.025 197 V CA -0.772 61.509 62.300 -0.033 0.000 0.859 197 V CB 1.454 33.261 31.823 -0.025 0.000 0.988 197 V HN 0.792 nan 8.190 nan 0.000 0.431 198 R N 2.807 123.279 120.500 -0.047 0.000 2.707 198 R HA 0.430 4.770 4.340 -0.000 0.000 0.272 198 R C -0.842 175.429 176.300 -0.049 0.000 1.011 198 R CA -0.922 55.139 56.100 -0.065 0.000 0.893 198 R CB 1.901 32.138 30.300 -0.105 0.000 1.233 198 R HN 0.705 nan 8.270 nan 0.000 0.464 199 Q N 2.734 122.511 119.800 -0.039 0.000 2.304 199 Q HA 0.077 4.417 4.340 -0.000 0.000 0.301 199 Q C -1.711 174.284 176.000 -0.008 0.000 1.063 199 Q CA -0.745 55.062 55.803 0.008 0.000 0.947 199 Q CB 0.203 28.995 28.738 0.090 0.000 1.201 199 Q HN 0.242 nan 8.270 nan 0.000 0.389 200 P HA -0.052 nan 4.420 nan 0.000 0.272 200 P C 0.267 177.602 177.300 0.059 0.000 1.230 200 P CA -0.238 62.872 63.100 0.016 0.000 0.788 200 P CB 0.720 32.431 31.700 0.018 0.000 0.949 201 L N 2.502 123.755 121.223 0.050 0.000 2.131 201 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 201 L C 2.334 179.270 176.870 0.110 0.000 1.092 201 L CA 2.422 57.323 54.840 0.102 0.000 0.759 201 L CB -1.280 40.819 42.059 0.067 0.000 0.903 201 L HN 0.473 nan 8.230 nan 0.000 0.435 202 S N -1.191 114.549 115.700 0.068 0.000 2.419 202 S HA -0.171 4.298 4.470 -0.000 0.000 0.233 202 S C 2.054 176.685 174.600 0.052 0.000 1.016 202 S CA 1.043 59.273 58.200 0.050 0.000 0.974 202 S CB -0.475 62.744 63.200 0.031 0.000 0.786 202 S HN 0.557 nan 8.310 nan 0.000 0.492 203 R N -0.865 119.680 120.500 0.074 0.000 2.146 203 R HA 0.304 4.644 4.340 -0.000 0.000 0.206 203 R C 1.981 178.341 176.300 0.100 0.000 1.049 203 R CA 0.657 56.799 56.100 0.070 0.000 1.029 203 R CB -0.393 29.947 30.300 0.066 0.000 0.949 203 R HN 0.452 nan 8.270 nan 0.000 0.471 204 F N 2.250 122.193 119.950 -0.011 0.000 2.186 204 F HA -0.030 4.496 4.527 -0.000 0.000 0.299 204 F C 0.873 176.667 175.800 -0.010 0.000 1.090 204 F CA 1.121 59.113 58.000 -0.012 0.000 1.307 204 F CB 0.210 39.203 39.000 -0.012 0.000 1.019 204 F HN -0.303 nan 8.300 nan 0.000 0.489 205 K N 1.433 121.871 120.400 0.063 0.000 2.253 205 K HA 0.434 4.754 4.320 -0.000 0.000 0.277 205 K C -1.586 174.993 176.600 -0.036 0.000 1.053 205 K CA -0.370 55.904 56.287 -0.022 0.000 0.892 205 K CB 1.076 33.615 32.500 0.065 0.000 1.102 205 K HN -0.111 nan 8.250 nan 0.000 0.469 206 V N 5.281 125.148 119.914 -0.077 0.000 2.357 206 V HA 0.219 4.338 4.120 -0.000 0.000 0.284 206 V C -0.350 175.719 176.094 -0.041 0.000 1.018 206 V CA -0.977 61.292 62.300 -0.052 0.000 0.841 206 V CB 1.545 33.328 31.823 -0.066 0.000 0.991 206 V HN 0.503 nan 8.190 nan 0.000 0.437 207 V N 7.202 127.103 119.914 -0.022 0.000 2.385 207 V HA 0.403 4.523 4.120 -0.000 0.000 0.269 207 V C 0.226 176.310 176.094 -0.017 0.000 1.043 207 V CA -0.102 62.188 62.300 -0.017 0.000 0.906 207 V CB 1.043 32.862 31.823 -0.006 0.000 0.995 207 V HN 0.623 nan 8.190 nan 0.000 0.467 208 L N 0.000 121.212 121.223 -0.018 0.000 2.949 208 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 208 L CA 0.000 54.830 54.840 -0.016 0.000 0.813 208 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 208 L HN 0.000 nan 8.230 nan 0.000 0.502