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_B 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 0.007 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 -0.004 0.000 1.050 3 L N 2.023 123.253 121.223 0.013 0.000 2.191 3 L HA -0.074 4.266 4.340 -0.000 0.000 0.212 3 L C 1.957 178.774 176.870 -0.088 0.000 1.103 3 L CA 2.094 56.890 54.840 -0.073 0.000 0.769 3 L CB -0.674 41.395 42.059 0.017 0.000 0.908 3 L HN 0.353 nan 8.230 nan 0.000 0.438 4 E N -0.662 119.510 120.200 -0.048 0.000 2.072 4 E HA -0.258 4.092 4.350 -0.000 0.000 0.191 4 E C 2.127 178.695 176.600 -0.054 0.000 0.985 4 E CA 1.034 57.411 56.400 -0.038 0.000 0.801 4 E CB -0.066 29.626 29.700 -0.012 0.000 0.750 4 E HN 0.382 nan 8.360 nan 0.000 0.452 5 K N 1.100 121.447 120.400 -0.088 0.000 2.057 5 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 5 K C 2.113 178.650 176.600 -0.105 0.000 1.049 5 K CA 0.991 57.224 56.287 -0.091 0.000 0.931 5 K CB -0.046 32.380 32.500 -0.124 0.000 0.714 5 K HN 0.068 nan 8.250 nan 0.000 0.440 6 L N 0.822 121.895 121.223 -0.250 0.000 2.046 6 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 6 L C 2.726 179.605 176.870 0.015 0.000 1.077 6 L CA 1.128 55.867 54.840 -0.167 0.000 0.747 6 L CB -0.612 41.275 42.059 -0.286 0.000 0.896 6 L HN 0.325 nan 8.230 nan 0.000 0.432 7 Q N -0.077 119.713 119.800 -0.017 0.000 2.135 7 Q HA -0.224 4.116 4.340 -0.000 0.000 0.204 7 Q C 2.216 178.238 176.000 0.037 0.000 0.981 7 Q CA 1.352 57.162 55.803 0.011 0.000 0.856 7 Q CB -0.202 28.522 28.738 -0.023 0.000 0.902 7 Q HN 0.595 nan 8.270 nan 0.000 0.425 8 Q N -1.290 118.535 119.800 0.042 0.000 2.187 8 Q HA -0.117 4.223 4.340 -0.000 0.000 0.199 8 Q C 1.722 177.768 176.000 0.075 0.000 0.957 8 Q CA 0.582 56.408 55.803 0.040 0.000 0.857 8 Q CB -0.289 28.466 28.738 0.028 0.000 0.929 8 Q HN 0.479 nan 8.270 nan 0.000 0.453 9 W N 3.187 124.462 121.300 -0.041 0.000 2.409 9 W HA -0.114 4.546 4.660 -0.000 0.000 0.299 9 W C 0.908 177.446 176.519 0.032 0.000 1.203 9 W CA 0.727 58.060 57.345 -0.019 0.000 1.298 9 W CB 0.303 29.744 29.460 -0.031 0.000 1.127 9 W HN -0.027 nan 8.180 nan 0.000 0.528 10 R N 0.488 121.157 120.500 0.282 0.000 2.637 10 R HA 0.358 4.698 4.340 -0.000 0.000 0.269 10 R C -1.166 175.192 176.300 0.097 0.000 1.089 10 R CA 0.066 56.273 56.100 0.179 0.000 1.177 10 R CB 0.334 30.777 30.300 0.238 0.000 1.091 10 R HN 0.238 nan 8.270 nan 0.000 0.540 11 Y N -3.026 117.163 120.300 -0.184 0.000 2.713 11 Y HA 0.537 5.087 4.550 -0.000 0.000 0.335 11 Y C -1.616 174.202 175.900 -0.137 0.000 1.222 11 Y CA -1.458 56.538 58.100 -0.174 0.000 1.061 11 Y CB 0.727 39.035 38.460 -0.253 0.000 1.314 11 Y HN 0.810 nan 8.280 nan 0.000 0.453 12 A N 2.350 125.005 122.820 -0.276 0.000 2.906 12 A HA 0.385 4.705 4.320 -0.000 0.000 0.289 12 A C 0.021 177.272 177.584 -0.554 0.000 1.675 12 A CA 0.059 51.911 52.037 -0.308 0.000 1.372 12 A CB -1.767 17.163 19.000 -0.117 0.000 1.091 12 A HN 0.652 nan 8.150 nan 0.000 0.579 13 T N 1.750 115.731 114.554 -0.955 0.000 2.905 13 T HA 0.237 4.587 4.350 -0.000 0.000 0.299 13 T C 1.467 175.852 174.700 -0.526 0.000 1.024 13 T CA 0.699 62.152 62.100 -1.078 0.000 1.151 13 T CB 1.068 69.198 68.868 -1.231 0.000 0.987 13 T HN 0.750 nan 8.240 nan 0.000 0.535 14 A N 3.222 125.839 122.820 -0.339 0.000 2.035 14 A HA 0.231 4.551 4.320 -0.000 0.000 0.208 14 A C 0.705 178.211 177.584 -0.129 0.000 1.206 14 A CA 0.301 52.253 52.037 -0.143 0.000 0.773 14 A CB 0.511 19.482 19.000 -0.048 0.000 0.878 14 A HN 0.769 nan 8.150 nan 0.000 0.469 15 D N -1.184 119.080 120.400 -0.228 0.000 2.936 15 D HA 0.485 5.125 4.640 -0.000 0.000 0.238 15 D C -1.728 174.438 176.300 -0.223 0.000 1.248 15 D CA -0.176 53.758 54.000 -0.111 0.000 0.903 15 D CB 1.586 42.371 40.800 -0.024 0.000 1.544 15 D HN 0.105 nan 8.370 nan 0.000 0.543 16 F N 0.955 120.909 119.950 0.007 0.000 2.432 16 F HA 0.250 4.777 4.527 -0.000 0.000 0.329 16 F C 1.510 177.331 175.800 0.035 0.000 1.076 16 F CA -0.571 57.440 58.000 0.018 0.000 1.018 16 F CB 1.413 40.412 39.000 -0.002 0.000 1.201 16 F HN 0.138 nan 8.300 nan 0.000 0.489 17 S N 0.433 116.284 115.700 0.253 0.000 2.641 17 S HA 0.379 4.849 4.470 -0.000 0.000 0.261 17 S C 1.119 175.807 174.600 0.147 0.000 1.257 17 S CA -0.214 58.089 58.200 0.171 0.000 0.983 17 S CB 0.989 64.287 63.200 0.163 0.000 0.990 17 S HN 0.868 nan 8.310 nan 0.000 0.572 18 G N -0.544 108.308 108.800 0.086 0.000 3.026 18 G HA2 0.428 4.388 3.960 -0.000 0.000 0.208 18 G HA3 0.428 4.388 3.960 -0.000 0.000 0.208 18 G C 0.492 175.393 174.900 0.002 0.000 1.169 18 G CA 0.071 45.184 45.100 0.022 0.000 0.788 18 G HN 1.138 nan 8.290 nan 0.000 0.533 19 A N 0.520 123.397 122.820 0.095 0.000 2.498 19 A HA 0.363 4.683 4.320 -0.000 0.000 0.239 19 A C 0.108 177.774 177.584 0.136 0.000 1.068 19 A CA -0.178 51.937 52.037 0.130 0.000 0.766 19 A CB 0.145 19.238 19.000 0.155 0.000 1.003 19 A HN 0.413 nan 8.150 nan 0.000 0.497 20 H N 0.469 119.628 119.070 0.149 0.000 2.505 20 H HA 0.374 4.930 4.556 -0.000 0.000 0.351 20 H C -0.549 174.922 175.328 0.238 0.000 1.151 20 H CA 0.145 56.279 56.048 0.144 0.000 1.339 20 H CB 1.522 31.333 29.762 0.082 0.000 1.483 20 H HN 0.634 nan 8.280 nan 0.000 0.558 21 I N 2.455 123.224 120.570 0.331 0.000 2.354 21 I HA 0.081 4.251 4.170 -0.000 0.000 0.292 21 I C 0.546 176.782 176.117 0.198 0.000 0.989 21 I CA -0.464 61.015 61.300 0.298 0.000 1.188 21 I CB 1.080 39.163 38.000 0.138 0.000 1.342 21 I HN 0.608 nan 8.210 nan 0.000 0.457 22 T N 1.928 116.582 114.554 0.166 0.000 2.860 22 T HA 0.123 4.473 4.350 -0.000 0.000 0.299 22 T C 0.809 175.553 174.700 0.073 0.000 1.045 22 T CA -0.490 61.669 62.100 0.099 0.000 1.071 22 T CB 1.012 69.924 68.868 0.073 0.000 0.985 22 T HN 0.549 nan 8.240 nan 0.000 0.537 23 D N 0.566 120.995 120.400 0.048 0.000 2.117 23 D HA -0.095 4.545 4.640 -0.000 0.000 0.197 23 D C 1.661 177.979 176.300 0.029 0.000 0.987 23 D CA 1.508 55.528 54.000 0.034 0.000 0.829 23 D CB -0.483 40.329 40.800 0.020 0.000 0.961 23 D HN 0.872 nan 8.370 nan 0.000 0.460 24 D N 0.064 120.481 120.400 0.028 0.000 2.116 24 D HA -0.154 4.486 4.640 -0.000 0.000 0.193 24 D C 2.015 178.331 176.300 0.027 0.000 0.998 24 D CA 1.190 55.204 54.000 0.024 0.000 0.836 24 D CB 0.049 40.862 40.800 0.022 0.000 0.951 24 D HN -0.035 nan 8.370 nan 0.000 0.449 25 V N 0.091 120.030 119.914 0.043 0.000 2.295 25 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 25 V C 2.460 178.567 176.094 0.021 0.000 1.049 25 V CA 1.326 63.652 62.300 0.043 0.000 1.024 25 V CB -0.559 31.316 31.823 0.087 0.000 0.648 25 V HN 0.291 nan 8.190 nan 0.000 0.447 26 L N 0.240 121.480 121.223 0.030 0.000 2.083 26 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 26 L C 2.017 178.900 176.870 0.022 0.000 1.083 26 L CA 1.940 56.794 54.840 0.024 0.000 0.752 26 L CB -0.899 41.183 42.059 0.038 0.000 0.899 26 L HN 0.316 nan 8.230 nan 0.000 0.433 27 D N -0.630 119.782 120.400 0.020 0.000 2.144 27 D HA -0.158 4.482 4.640 -0.000 0.000 0.200 27 D C 2.183 178.490 176.300 0.012 0.000 0.978 27 D CA 1.002 55.011 54.000 0.015 0.000 0.833 27 D CB 0.063 40.870 40.800 0.011 0.000 0.961 27 D HN 0.335 nan 8.370 nan 0.000 0.470 28 K N 0.031 120.436 120.400 0.008 0.000 2.057 28 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 28 K C 1.990 178.587 176.600 -0.005 0.000 1.050 28 K CA 0.410 56.698 56.287 0.002 0.000 0.935 28 K CB -0.154 32.346 32.500 -0.001 0.000 0.715 28 K HN 0.040 nan 8.250 nan 0.000 0.439 29 L N 1.365 122.573 121.223 -0.024 0.000 2.017 29 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 29 L C 1.765 178.644 176.870 0.014 0.000 1.073 29 L CA 1.683 56.483 54.840 -0.066 0.000 0.745 29 L CB -0.332 41.635 42.059 -0.154 0.000 0.894 29 L HN 0.127 nan 8.230 nan 0.000 0.432 30 L N -0.669 120.585 121.223 0.053 0.000 2.240 30 L HA -0.087 4.253 4.340 -0.000 0.000 0.211 30 L C 2.245 179.151 176.870 0.060 0.000 1.106 30 L CA 1.063 55.958 54.840 0.092 0.000 0.793 30 L CB -0.621 41.474 42.059 0.059 0.000 0.927 30 L HN 0.398 nan 8.230 nan 0.000 0.446 31 N N -0.181 118.540 118.700 0.036 0.000 2.120 31 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 31 N C 1.691 177.227 175.510 0.042 0.000 1.024 31 N CA 1.828 54.895 53.050 0.028 0.000 0.852 31 N CB 0.049 38.547 38.487 0.017 0.000 1.003 31 N HN 0.071 nan 8.380 nan 0.000 0.424 32 T N -1.067 113.516 114.554 0.047 0.000 2.788 32 T HA -0.090 4.260 4.350 -0.000 0.000 0.268 32 T C 1.675 176.436 174.700 0.101 0.000 1.044 32 T CA 1.709 63.845 62.100 0.060 0.000 1.139 32 T CB -0.637 68.257 68.868 0.044 0.000 0.867 32 T HN 0.325 nan 8.240 nan 0.000 0.454 33 T N 1.618 116.259 114.554 0.145 0.000 2.746 33 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 33 T C 1.987 176.791 174.700 0.175 0.000 1.039 33 T CA 1.066 63.306 62.100 0.233 0.000 1.142 33 T CB -0.210 68.878 68.868 0.367 0.000 0.866 33 T HN 0.337 nan 8.240 nan 0.000 0.444 34 R N 0.812 121.368 120.500 0.094 0.000 2.159 34 R HA -0.017 4.323 4.340 -0.000 0.000 0.237 34 R C 1.686 178.010 176.300 0.039 0.000 1.131 34 R CA 1.060 57.177 56.100 0.029 0.000 0.982 34 R CB -0.389 29.912 30.300 0.001 0.000 0.868 34 R HN 0.391 nan 8.270 nan 0.000 0.453 35 L N 0.890 122.152 121.223 0.064 0.000 2.612 35 L HA 0.094 4.434 4.340 -0.000 0.000 0.230 35 L C 0.272 177.192 176.870 0.083 0.000 1.140 35 L CA -0.132 54.746 54.840 0.063 0.000 0.896 35 L CB 0.098 42.191 42.059 0.056 0.000 1.065 35 L HN 0.015 nan 8.230 nan 0.000 0.447 36 T N 1.351 115.974 114.554 0.115 0.000 2.916 36 T HA 0.303 4.653 4.350 -0.000 0.000 0.303 36 T C 0.693 175.464 174.700 0.119 0.000 1.025 36 T CA -0.377 61.806 62.100 0.137 0.000 1.142 36 T CB 1.157 70.150 68.868 0.209 0.000 0.947 36 T HN 0.301 nan 8.240 nan 0.000 0.544 37 A N 3.433 126.312 122.820 0.099 0.000 2.483 37 A HA 0.512 4.832 4.320 -0.000 0.000 0.238 37 A C 0.690 178.328 177.584 0.089 0.000 1.070 37 A CA -0.415 51.672 52.037 0.082 0.000 0.770 37 A CB -0.022 19.016 19.000 0.065 0.000 1.008 37 A HN 0.998 nan 8.150 nan 0.000 0.497 38 S N 0.637 116.377 115.700 0.066 0.000 2.588 38 S HA 0.596 5.066 4.470 -0.000 0.000 0.275 38 S C -0.151 174.464 174.600 0.026 0.000 1.130 38 S CA -0.080 58.147 58.200 0.045 0.000 0.855 38 S CB 1.113 64.345 63.200 0.053 0.000 1.116 38 S HN 1.503 nan 8.310 nan 0.000 0.472 39 S N 0.968 116.683 115.700 0.025 0.000 2.575 39 S HA 0.136 4.605 4.470 -0.000 0.000 0.295 39 S C -0.058 174.671 174.600 0.215 0.000 1.267 39 S CA 0.341 58.618 58.200 0.129 0.000 1.074 39 S CB -1.194 62.241 63.200 0.392 0.000 0.829 39 S HN 1.054 nan 8.310 nan 0.000 0.497 40 Y N 1.955 122.324 120.300 0.115 0.000 4.656 40 Y HA -0.341 4.209 4.550 -0.000 0.000 0.221 40 Y C 1.598 177.364 175.900 -0.224 0.000 1.045 40 Y CA 1.549 59.650 58.100 0.001 0.000 1.926 40 Y CB -1.836 36.582 38.460 -0.070 0.000 1.618 40 Y HN 1.290 nan 8.280 nan 0.000 0.615 41 G N -0.410 108.374 108.800 -0.027 0.000 2.155 41 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.257 41 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.257 41 G C 0.822 175.556 174.900 -0.276 0.000 0.983 41 G CA 0.415 45.474 45.100 -0.067 0.000 0.676 41 G HN 0.542 nan 8.290 nan 0.000 0.528 42 L N -0.384 120.656 121.223 -0.304 0.000 2.492 42 L HA 0.136 4.475 4.340 -0.000 0.000 0.223 42 L C 1.601 178.394 176.870 -0.127 0.000 1.132 42 L CA 0.787 55.430 54.840 -0.328 0.000 0.850 42 L CB -0.216 41.762 42.059 -0.134 0.000 0.966 42 L HN 0.462 nan 8.230 nan 0.000 0.454 43 Q N 0.485 120.219 119.800 -0.109 0.000 2.426 43 Q HA -0.175 4.165 4.340 -0.000 0.000 0.359 43 Q C -1.828 174.048 176.000 -0.206 0.000 1.381 43 Q CA -0.163 55.534 55.803 -0.177 0.000 1.060 43 Q CB -0.881 27.722 28.738 -0.225 0.000 1.253 43 Q HN 0.354 nan 8.270 nan 0.000 0.363 44 P HA 0.007 nan 4.420 nan 0.000 0.226 44 P C -1.099 176.249 177.300 0.080 0.000 1.758 44 P CA 0.481 63.556 63.100 -0.042 0.000 0.896 44 P CB -0.470 31.128 31.700 -0.169 0.000 1.784 45 Y N -2.622 117.617 120.300 -0.101 0.000 2.689 45 Y HA 0.662 5.212 4.550 -0.000 0.000 0.333 45 Y C -1.292 174.546 175.900 -0.103 0.000 1.208 45 Y CA -1.411 56.631 58.100 -0.097 0.000 1.055 45 Y CB 0.116 38.520 38.460 -0.093 0.000 1.304 45 Y HN -0.112 nan 8.280 nan 0.000 0.455 46 C N 0.634 119.898 119.300 -0.060 0.000 3.154 46 C HA 0.885 5.345 4.460 -0.000 0.000 0.312 46 C C -0.512 174.348 174.990 -0.217 0.000 1.349 46 C CA -0.365 58.548 59.018 -0.174 0.000 1.518 46 C CB 2.252 29.915 27.740 -0.128 0.000 1.934 46 C HN 0.986 nan 8.230 nan 0.000 0.462 47 T N 0.418 114.797 114.554 -0.291 0.000 2.786 47 T HA 0.709 5.059 4.350 -0.000 0.000 0.283 47 T C -0.894 173.677 174.700 -0.215 0.000 0.992 47 T CA -0.418 61.435 62.100 -0.411 0.000 0.954 47 T CB 0.378 68.933 68.868 -0.523 0.000 0.934 47 T HN 0.496 nan 8.240 nan 0.000 0.440 48 L N 2.931 124.051 121.223 -0.170 0.000 2.325 48 L HA 0.716 5.056 4.340 -0.000 0.000 0.279 48 L C -0.365 176.465 176.870 -0.066 0.000 1.054 48 L CA -1.325 53.459 54.840 -0.092 0.000 0.804 48 L CB 1.606 43.627 42.059 -0.062 0.000 1.200 48 L HN 0.436 nan 8.230 nan 0.000 0.436 49 V N 4.162 124.051 119.914 -0.041 0.000 2.448 49 V HA 0.498 4.618 4.120 -0.000 0.000 0.295 49 V C -0.121 175.963 176.094 -0.017 0.000 1.025 49 V CA -0.316 61.974 62.300 -0.018 0.000 0.859 49 V CB 1.941 33.760 31.823 -0.007 0.000 0.988 49 V HN 0.503 nan 8.190 nan 0.000 0.431 50 I N 4.814 125.375 120.570 -0.014 0.000 2.466 50 I HA 0.533 4.703 4.170 -0.000 0.000 0.289 50 I C 0.702 176.809 176.117 -0.016 0.000 1.026 50 I CA -0.463 60.824 61.300 -0.021 0.000 1.078 50 I CB 2.308 40.287 38.000 -0.035 0.000 1.249 50 I HN 0.529 nan 8.210 nan 0.000 0.429 51 R N 2.079 122.575 120.500 -0.008 0.000 2.221 51 R HA 0.126 4.466 4.340 -0.000 0.000 0.195 51 R C 0.955 177.253 176.300 -0.002 0.000 0.956 51 R CA -0.144 55.958 56.100 0.003 0.000 1.064 51 R CB 0.178 30.497 30.300 0.032 0.000 1.049 51 R HN 0.592 nan 8.270 nan 0.000 0.534 52 N N 2.369 121.064 118.700 -0.008 0.000 2.301 52 N HA -0.125 4.615 4.740 -0.000 0.000 0.267 52 N C 0.438 175.938 175.510 -0.018 0.000 1.304 52 N CA 0.526 53.570 53.050 -0.010 0.000 0.851 52 N CB 0.755 39.231 38.487 -0.018 0.000 1.070 52 N HN 0.065 nan 8.380 nan 0.000 0.483 53 K N 3.825 124.219 120.400 -0.009 0.000 2.025 53 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 53 K C 1.836 178.422 176.600 -0.023 0.000 1.049 53 K CA 1.319 57.597 56.287 -0.016 0.000 0.933 53 K CB -0.774 31.723 32.500 -0.004 0.000 0.714 53 K HN 0.756 nan 8.250 nan 0.000 0.438 54 G N 2.010 110.798 108.800 -0.020 0.000 2.476 54 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 54 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 54 G C 1.558 176.436 174.900 -0.037 0.000 1.164 54 G CA 0.867 45.953 45.100 -0.024 0.000 0.768 54 G HN 0.218 nan 8.290 nan 0.000 0.560 55 L N 0.561 121.757 121.223 -0.045 0.000 2.046 55 L HA 0.038 4.378 4.340 -0.000 0.000 0.208 55 L C 2.899 179.716 176.870 -0.088 0.000 1.077 55 L CA 1.661 56.461 54.840 -0.067 0.000 0.747 55 L CB -0.438 41.580 42.059 -0.069 0.000 0.896 55 L HN 0.146 nan 8.230 nan 0.000 0.432 56 R N -0.772 119.683 120.500 -0.075 0.000 2.115 56 R HA -0.086 4.254 4.340 -0.000 0.000 0.230 56 R C 1.992 178.252 176.300 -0.068 0.000 1.111 56 R CA 0.983 57.034 56.100 -0.082 0.000 0.976 56 R CB -0.246 30.017 30.300 -0.062 0.000 0.870 56 R HN 0.439 nan 8.270 nan 0.000 0.445 57 E N 0.845 121.015 120.200 -0.050 0.000 2.150 57 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 57 E C 1.873 178.448 176.600 -0.043 0.000 0.985 57 E CA 0.966 57.343 56.400 -0.038 0.000 0.814 57 E CB -0.013 29.670 29.700 -0.028 0.000 0.752 57 E HN 0.413 nan 8.360 nan 0.000 0.466 58 Q N 0.436 120.208 119.800 -0.046 0.000 2.084 58 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 58 Q C 2.376 178.371 176.000 -0.009 0.000 0.978 58 Q CA 0.918 56.707 55.803 -0.023 0.000 0.844 58 Q CB -0.012 28.705 28.738 -0.036 0.000 0.898 58 Q HN 0.242 nan 8.270 nan 0.000 0.426 59 L N -0.388 120.766 121.223 -0.115 0.000 2.083 59 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 59 L C 2.356 179.202 176.870 -0.039 0.000 1.083 59 L CA 0.526 55.240 54.840 -0.209 0.000 0.752 59 L CB -0.463 41.322 42.059 -0.456 0.000 0.899 59 L HN 0.124 nan 8.230 nan 0.000 0.433 60 V N 0.428 120.322 119.914 -0.033 0.000 2.282 60 V HA -0.330 3.790 4.120 -0.000 0.000 0.249 60 V C 2.160 178.211 176.094 -0.071 0.000 1.057 60 V CA 2.090 64.380 62.300 -0.016 0.000 1.032 60 V CB -0.715 31.098 31.823 -0.017 0.000 0.645 60 V HN 0.540 nan 8.190 nan 0.000 0.447 61 N N -0.621 117.999 118.700 -0.134 0.000 2.364 61 N HA -0.123 4.617 4.740 -0.000 0.000 0.183 61 N C 1.313 176.478 175.510 -0.574 0.000 1.022 61 N CA 1.071 53.939 53.050 -0.304 0.000 0.883 61 N CB -0.327 37.957 38.487 -0.338 0.000 0.965 61 N HN 0.626 nan 8.380 nan 0.000 0.438 62 H N -1.412 117.580 119.070 -0.128 0.000 2.486 62 H HA 0.360 4.916 4.556 -0.000 0.000 0.284 62 H C 0.089 175.309 175.328 -0.180 0.000 1.103 62 H CA 0.008 55.953 56.048 -0.171 0.000 1.089 62 H CB 0.497 30.220 29.762 -0.065 0.000 1.603 62 H HN 0.009 nan 8.280 nan 0.000 0.557 63 S N 0.329 115.950 115.700 -0.131 0.000 2.843 63 S HA 0.125 4.595 4.470 -0.000 0.000 0.249 63 S C -0.071 174.549 174.600 0.033 0.000 1.047 63 S CA -0.509 57.674 58.200 -0.028 0.000 1.042 63 S CB -0.086 63.194 63.200 0.134 0.000 0.936 63 S HN 0.287 nan 8.310 nan 0.000 0.531 64 F N 1.394 121.360 119.950 0.026 0.000 3.091 64 F HA -0.237 4.289 4.527 -0.000 0.000 0.288 64 F C 1.350 177.152 175.800 0.003 0.000 0.907 64 F CA 0.718 58.723 58.000 0.008 0.000 1.028 64 F CB -2.176 36.833 39.000 0.014 0.000 1.022 64 F HN 0.495 nan 8.300 nan 0.000 0.665 65 G N -0.472 108.364 108.800 0.060 0.000 2.148 65 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.254 65 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.254 65 G C 0.228 175.165 174.900 0.063 0.000 0.981 65 G CA 0.189 45.316 45.100 0.045 0.000 0.670 65 G HN 0.596 nan 8.290 nan 0.000 0.528 66 Q N 0.105 119.958 119.800 0.088 0.000 2.348 66 Q HA 0.266 4.606 4.340 -0.000 0.000 0.251 66 Q C 1.372 177.414 176.000 0.071 0.000 1.113 66 Q CA -0.369 55.487 55.803 0.088 0.000 0.902 66 Q CB 0.660 29.465 28.738 0.111 0.000 1.333 66 Q HN 0.300 nan 8.270 nan 0.000 0.457 67 Q N 2.087 121.924 119.800 0.061 0.000 2.226 67 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 67 Q C 1.554 177.589 176.000 0.060 0.000 0.975 67 Q CA 1.222 57.055 55.803 0.049 0.000 0.866 67 Q CB 0.084 28.849 28.738 0.046 0.000 0.915 67 Q HN 0.619 nan 8.270 nan 0.000 0.440 68 K N -0.363 120.095 120.400 0.098 0.000 2.360 68 K HA -0.045 4.275 4.320 -0.000 0.000 0.201 68 K C 1.761 178.379 176.600 0.029 0.000 1.046 68 K CA 0.967 57.337 56.287 0.139 0.000 0.945 68 K CB -0.253 32.423 32.500 0.293 0.000 0.750 68 K HN -0.091 nan 8.250 nan 0.000 0.464 69 V N 1.525 121.462 119.914 0.039 0.000 2.392 69 V HA -0.264 3.856 4.120 -0.000 0.000 0.249 69 V C 2.462 178.535 176.094 -0.035 0.000 1.059 69 V CA 2.202 64.512 62.300 0.018 0.000 1.051 69 V CB -0.410 31.454 31.823 0.069 0.000 0.658 69 V HN 0.635 nan 8.190 nan 0.000 0.455 70 A N -1.470 121.331 122.820 -0.032 0.000 2.035 70 A HA 0.079 4.399 4.320 -0.000 0.000 0.208 70 A C 1.053 178.600 177.584 -0.062 0.000 1.206 70 A CA 0.232 52.241 52.037 -0.047 0.000 0.773 70 A CB 0.066 19.048 19.000 -0.030 0.000 0.878 70 A HN 0.449 nan 8.150 nan 0.000 0.469 71 D N 1.826 122.204 120.400 -0.037 0.000 2.713 71 D HA 0.329 4.969 4.640 -0.000 0.000 0.229 71 D C -0.157 176.105 176.300 -0.062 0.000 1.136 71 D CA 0.576 54.567 54.000 -0.014 0.000 1.010 71 D CB 0.013 40.844 40.800 0.051 0.000 1.084 71 D HN 0.401 nan 8.370 nan 0.000 0.495 72 S N -2.193 113.382 115.700 -0.208 0.000 2.615 72 S HA 0.332 4.802 4.470 -0.000 0.000 0.269 72 S C 0.936 175.366 174.600 -0.283 0.000 1.161 72 S CA -0.725 57.202 58.200 -0.454 0.000 0.817 72 S CB 1.581 64.156 63.200 -1.041 0.000 1.131 72 S HN -0.058 nan 8.310 nan 0.000 0.467 73 S N 0.565 116.110 115.700 -0.258 0.000 2.368 73 S HA 0.408 4.878 4.470 -0.000 0.000 0.224 73 S C 0.896 175.436 174.600 -0.099 0.000 1.029 73 S CA 1.044 59.155 58.200 -0.149 0.000 0.988 73 S CB -0.516 62.655 63.200 -0.048 0.000 0.838 73 S HN 1.334 nan 8.310 nan 0.000 0.462 74 A N -0.138 122.607 122.820 -0.126 0.000 2.602 74 A HA 0.745 5.065 4.320 -0.000 0.000 0.290 74 A C -1.989 175.542 177.584 -0.089 0.000 1.114 74 A CA -0.668 51.328 52.037 -0.068 0.000 0.683 74 A CB 1.011 20.004 19.000 -0.010 0.000 1.281 74 A HN 0.192 nan 8.150 nan 0.000 0.416 75 L N 0.800 121.999 121.223 -0.041 0.000 2.356 75 L HA 0.740 5.080 4.340 -0.000 0.000 0.277 75 L C -1.192 175.692 176.870 0.024 0.000 0.996 75 L CA -0.421 54.410 54.840 -0.015 0.000 0.822 75 L CB 1.885 43.936 42.059 -0.013 0.000 1.256 75 L HN 0.498 nan 8.230 nan 0.000 0.413 76 V N 6.355 126.306 119.914 0.062 0.000 2.435 76 V HA 0.508 4.628 4.120 -0.000 0.000 0.290 76 V C 0.015 176.135 176.094 0.044 0.000 1.030 76 V CA -0.407 61.922 62.300 0.048 0.000 0.881 76 V CB 1.606 33.496 31.823 0.112 0.000 0.983 76 V HN 0.596 nan 8.190 nan 0.000 0.445 77 I N 4.499 125.064 120.570 -0.008 0.000 2.433 77 I HA 0.442 4.612 4.170 -0.000 0.000 0.292 77 I C -0.898 175.157 176.117 -0.103 0.000 1.001 77 I CA -0.357 60.946 61.300 0.004 0.000 1.119 77 I CB 1.722 39.741 38.000 0.033 0.000 1.289 77 I HN 0.388 nan 8.210 nan 0.000 0.438 78 F N 4.687 124.396 119.950 -0.400 0.000 2.411 78 F HA 0.610 5.137 4.527 -0.000 0.000 0.350 78 F C 0.559 176.090 175.800 -0.448 0.000 1.114 78 F CA -0.351 57.352 58.000 -0.495 0.000 1.135 78 F CB 1.411 39.816 39.000 -0.993 0.000 1.120 78 F HN 0.411 nan 8.300 nan 0.000 0.495 79 A N 2.698 125.447 122.820 -0.118 0.000 2.356 79 A HA 0.850 5.170 4.320 -0.000 0.000 0.310 79 A C -0.830 176.746 177.584 -0.014 0.000 1.075 79 A CA -0.662 51.328 52.037 -0.079 0.000 0.746 79 A CB 0.844 19.814 19.000 -0.051 0.000 1.221 79 A HN 0.872 nan 8.150 nan 0.000 0.443 80 A N 2.195 125.003 122.820 -0.020 0.000 2.316 80 A HA 0.593 4.913 4.320 -0.000 0.000 0.284 80 A C 0.102 177.708 177.584 0.037 0.000 1.115 80 A CA -0.517 51.537 52.037 0.028 0.000 0.812 80 A CB 0.271 19.271 19.000 -0.000 0.000 1.064 80 A HN 0.738 nan 8.150 nan 0.000 0.489 81 K N 1.470 121.903 120.400 0.056 0.000 2.349 81 K HA 0.278 4.597 4.320 -0.000 0.000 0.289 81 K C 0.194 176.840 176.600 0.077 0.000 1.064 81 K CA 0.569 56.889 56.287 0.056 0.000 0.947 81 K CB 0.361 32.897 32.500 0.060 0.000 1.007 81 K HN 0.771 nan 8.250 nan 0.000 0.478 82 T N -1.190 113.399 114.554 0.058 0.000 3.337 82 T HA 0.217 4.567 4.350 -0.000 0.000 0.299 82 T C 0.690 175.418 174.700 0.047 0.000 0.998 82 T CA -0.548 61.588 62.100 0.060 0.000 0.948 82 T CB 0.664 69.560 68.868 0.047 0.000 1.170 82 T HN 0.502 nan 8.240 nan 0.000 0.508 83 G N 1.492 110.318 108.800 0.044 0.000 3.194 83 G HA2 0.674 4.633 3.960 -0.000 0.000 0.160 83 G HA3 0.674 4.633 3.960 -0.000 0.000 0.160 83 G C 0.093 175.013 174.900 0.034 0.000 1.267 83 G CA -0.431 44.689 45.100 0.032 0.000 0.962 83 G HN 0.634 nan 8.290 nan 0.000 0.612 84 A N -0.687 122.150 122.820 0.027 0.000 2.540 84 A HA 0.358 4.678 4.320 -0.000 0.000 0.239 84 A C 1.549 179.153 177.584 0.033 0.000 1.061 84 A CA -0.031 52.021 52.037 0.025 0.000 0.758 84 A CB 0.475 19.488 19.000 0.020 0.000 0.991 84 A HN 0.752 nan 8.150 nan 0.000 0.502 85 V N 3.026 122.957 119.914 0.027 0.000 2.392 85 V HA -0.334 3.786 4.120 -0.000 0.000 0.249 85 V C 2.892 179.010 176.094 0.039 0.000 1.059 85 V CA 2.608 64.926 62.300 0.030 0.000 1.051 85 V CB -1.280 30.546 31.823 0.005 0.000 0.658 85 V HN 1.032 nan 8.190 nan 0.000 0.455 86 A N -0.179 122.661 122.820 0.035 0.000 2.024 86 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 86 A C 1.887 179.499 177.584 0.046 0.000 1.164 86 A CA 2.016 54.078 52.037 0.041 0.000 0.643 86 A CB -0.533 18.487 19.000 0.032 0.000 0.806 86 A HN 0.557 nan 8.150 nan 0.000 0.451 87 D N -0.376 120.049 120.400 0.041 0.000 2.269 87 D HA -0.009 4.631 4.640 -0.000 0.000 0.208 87 D C 1.708 178.036 176.300 0.047 0.000 0.963 87 D CA 0.730 54.752 54.000 0.037 0.000 0.864 87 D CB -0.136 40.681 40.800 0.029 0.000 0.936 87 D HN 0.574 nan 8.370 nan 0.000 0.505 88 I N -0.296 120.312 120.570 0.063 0.000 2.429 88 I HA -0.131 4.038 4.170 -0.000 0.000 0.247 88 I C 2.191 178.356 176.117 0.080 0.000 1.099 88 I CA 0.423 61.769 61.300 0.077 0.000 1.422 88 I CB 0.028 38.103 38.000 0.125 0.000 1.112 88 I HN -0.140 nan 8.210 nan 0.000 0.430 89 V N 0.810 120.776 119.914 0.086 0.000 2.346 89 V HA -0.209 3.910 4.120 -0.000 0.000 0.244 89 V C 2.030 178.224 176.094 0.167 0.000 1.037 89 V CA 1.760 64.138 62.300 0.128 0.000 1.029 89 V CB -0.606 31.295 31.823 0.131 0.000 0.663 89 V HN 0.341 nan 8.190 nan 0.000 0.454 90 D N 0.015 120.482 120.400 0.112 0.000 2.097 90 D HA -0.105 4.535 4.640 -0.000 0.000 0.195 90 D C -0.189 176.162 176.300 0.085 0.000 0.989 90 D CA 1.617 55.672 54.000 0.091 0.000 0.827 90 D CB -1.754 39.081 40.800 0.058 0.000 0.966 90 D HN 0.383 nan 8.370 nan 0.000 0.456 91 P HA -0.130 nan 4.420 nan 0.000 0.220 91 P C 1.371 178.721 177.300 0.085 0.000 1.148 91 P CA 0.854 63.990 63.100 0.060 0.000 0.803 91 P CB -0.122 31.605 31.700 0.044 0.000 0.782 92 Y N 0.532 120.835 120.300 0.005 0.000 2.133 92 Y HA -0.147 4.403 4.550 -0.000 0.000 0.287 92 Y C 2.053 177.977 175.900 0.041 0.000 1.134 92 Y CA 1.338 59.442 58.100 0.007 0.000 1.133 92 Y CB -0.874 37.572 38.460 -0.022 0.000 0.987 92 Y HN -0.245 nan 8.280 nan 0.000 0.502 93 I N -0.114 120.456 120.570 0.000 0.000 2.264 93 I HA -0.316 3.854 4.170 -0.000 0.000 0.248 93 I C 2.371 178.432 176.117 -0.092 0.000 1.111 93 I CA 1.680 62.943 61.300 -0.061 0.000 1.382 93 I CB -1.570 36.483 38.000 0.088 0.000 1.060 93 I HN 0.254 nan 8.210 nan 0.000 0.418 94 S N 0.342 116.014 115.700 -0.047 0.000 2.356 94 S HA -0.206 4.264 4.470 -0.000 0.000 0.223 94 S C 1.930 176.488 174.600 -0.070 0.000 1.032 94 S CA 1.433 59.609 58.200 -0.040 0.000 1.005 94 S CB -0.153 63.038 63.200 -0.015 0.000 0.867 94 S HN 0.396 nan 8.310 nan 0.000 0.449 95 E N 1.377 121.520 120.200 -0.095 0.000 2.031 95 E HA -0.105 4.244 4.350 -0.000 0.000 0.193 95 E C 1.971 178.480 176.600 -0.151 0.000 0.994 95 E CA 0.788 57.126 56.400 -0.103 0.000 0.800 95 E CB -0.531 29.120 29.700 -0.081 0.000 0.752 95 E HN 0.309 nan 8.360 nan 0.000 0.447 96 L N 0.239 121.284 121.223 -0.297 0.000 1.990 96 L HA -0.227 4.113 4.340 -0.000 0.000 0.213 96 L C 2.276 179.069 176.870 -0.129 0.000 1.072 96 L CA 2.229 56.902 54.840 -0.278 0.000 0.755 96 L CB -0.947 40.818 42.059 -0.489 0.000 0.889 96 L HN 0.073 nan 8.230 nan 0.000 0.432 97 S N -0.925 114.711 115.700 -0.105 0.000 2.359 97 S HA -0.336 4.134 4.470 -0.000 0.000 0.223 97 S C 1.893 176.470 174.600 -0.039 0.000 1.039 97 S CA 1.816 59.985 58.200 -0.052 0.000 1.042 97 S CB -0.418 62.760 63.200 -0.036 0.000 0.915 97 S HN 0.645 nan 8.310 nan 0.000 0.439 98 Q N 0.330 120.104 119.800 -0.043 0.000 2.046 98 Q HA -0.138 4.201 4.340 -0.000 0.000 0.200 98 Q C 2.257 178.241 176.000 -0.026 0.000 0.975 98 Q CA 1.168 56.953 55.803 -0.029 0.000 0.836 98 Q CB -0.076 28.645 28.738 -0.027 0.000 0.896 98 Q HN 0.364 nan 8.270 nan 0.000 0.428 99 Q N -0.107 119.672 119.800 -0.034 0.000 2.079 99 Q HA -0.074 4.266 4.340 -0.000 0.000 0.200 99 Q C 1.639 177.631 176.000 -0.013 0.000 0.974 99 Q CA 1.149 56.939 55.803 -0.022 0.000 0.840 99 Q CB 0.080 28.804 28.738 -0.023 0.000 0.898 99 Q HN 0.314 nan 8.270 nan 0.000 0.430 100 R N 0.201 120.690 120.500 -0.018 0.000 2.359 100 R HA 0.061 4.401 4.340 -0.000 0.000 0.231 100 R C 0.050 176.347 176.300 -0.005 0.000 0.913 100 R CA -0.013 56.083 56.100 -0.006 0.000 1.075 100 R CB 0.225 30.524 30.300 -0.001 0.000 1.087 100 R HN 0.104 nan 8.270 nan 0.000 0.515 101 Q N 0.520 120.314 119.800 -0.010 0.000 2.439 101 Q HA -0.153 4.187 4.340 -0.000 0.000 0.325 101 Q C 0.255 176.252 176.000 -0.005 0.000 1.372 101 Q CA 0.676 56.474 55.803 -0.007 0.000 0.909 101 Q CB -2.633 26.103 28.738 -0.004 0.000 1.167 101 Q HN 0.454 nan 8.270 nan 0.000 0.418 102 L N 0.501 121.720 121.223 -0.008 0.000 2.452 102 L HA 0.394 4.734 4.340 -0.000 0.000 0.267 102 L C 1.682 178.550 176.870 -0.003 0.000 1.188 102 L CA 0.263 55.100 54.840 -0.004 0.000 0.821 102 L CB 0.776 42.833 42.059 -0.004 0.000 1.102 102 L HN 0.607 nan 8.230 nan 0.000 0.470 103 T N -2.026 112.527 114.554 -0.001 0.000 2.788 103 T HA 0.081 4.431 4.350 -0.000 0.000 0.287 103 T C 1.065 175.766 174.700 0.001 0.000 1.007 103 T CA -0.706 61.394 62.100 -0.001 0.000 1.005 103 T CB 0.708 69.575 68.868 -0.001 0.000 1.012 103 T HN 0.479 nan 8.240 nan 0.000 0.530 104 N N 0.529 119.230 118.700 0.001 0.000 2.104 104 N HA -0.134 4.606 4.740 -0.000 0.000 0.190 104 N C 1.757 177.271 175.510 0.006 0.000 1.024 104 N CA 1.602 54.655 53.050 0.004 0.000 0.853 104 N CB -0.464 38.025 38.487 0.003 0.000 1.008 104 N HN 0.875 nan 8.380 nan 0.000 0.424 105 E N 0.921 121.123 120.200 0.003 0.000 2.031 105 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 105 E C 1.544 178.146 176.600 0.003 0.000 0.994 105 E CA 1.075 57.477 56.400 0.003 0.000 0.800 105 E CB 0.057 29.757 29.700 -0.001 0.000 0.752 105 E HN 0.358 nan 8.360 nan 0.000 0.447 106 E N 0.104 120.304 120.200 0.001 0.000 2.097 106 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 106 E C 1.970 178.577 176.600 0.012 0.000 1.000 106 E CA 1.246 57.646 56.400 0.001 0.000 0.804 106 E CB -0.187 29.513 29.700 -0.000 0.000 0.740 106 E HN 0.372 nan 8.360 nan 0.000 0.454 107 A N 1.262 124.091 122.820 0.016 0.000 1.883 107 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 107 A C 2.007 179.618 177.584 0.044 0.000 1.186 107 A CA 1.433 53.487 52.037 0.029 0.000 0.624 107 A CB -0.368 18.642 19.000 0.017 0.000 0.822 107 A HN 0.073 nan 8.150 nan 0.000 0.444 108 E N 0.545 120.763 120.200 0.030 0.000 2.110 108 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 108 E C 1.769 178.389 176.600 0.033 0.000 0.988 108 E CA 1.015 57.434 56.400 0.033 0.000 0.804 108 E CB -0.468 29.244 29.700 0.020 0.000 0.745 108 E HN 0.596 nan 8.360 nan 0.000 0.458 109 N N 0.083 118.795 118.700 0.020 0.000 2.188 109 N HA -0.080 4.660 4.740 -0.000 0.000 0.184 109 N C 1.778 177.298 175.510 0.017 0.000 1.018 109 N CA 1.452 54.506 53.050 0.008 0.000 0.858 109 N CB -0.423 38.054 38.487 -0.017 0.000 0.989 109 N HN 0.166 nan 8.380 nan 0.000 0.426 110 T N 0.989 115.565 114.554 0.035 0.000 2.812 110 T HA -0.063 4.287 4.350 -0.000 0.000 0.264 110 T C 1.948 176.744 174.700 0.159 0.000 1.042 110 T CA 0.613 62.755 62.100 0.068 0.000 1.140 110 T CB 0.111 69.068 68.868 0.149 0.000 0.870 110 T HN 0.247 nan 8.240 nan 0.000 0.445 111 R N 1.248 121.846 120.500 0.163 0.000 2.083 111 R HA -0.153 4.187 4.340 -0.000 0.000 0.237 111 R C 2.180 178.552 176.300 0.119 0.000 1.137 111 R CA 1.655 57.861 56.100 0.176 0.000 0.951 111 R CB -0.302 30.068 30.300 0.117 0.000 0.851 111 R HN 0.260 nan 8.270 nan 0.000 0.434 112 N N 0.017 118.758 118.700 0.068 0.000 2.069 112 N HA -0.228 4.512 4.740 -0.000 0.000 0.191 112 N C 1.519 177.033 175.510 0.006 0.000 1.031 112 N CA 1.501 54.570 53.050 0.033 0.000 0.852 112 N CB -0.748 37.754 38.487 0.025 0.000 1.018 112 N HN 0.304 nan 8.380 nan 0.000 0.423 113 Y N 0.684 120.891 120.300 -0.156 0.000 2.097 113 Y HA -0.219 4.331 4.550 -0.000 0.000 0.282 113 Y C 1.980 177.692 175.900 -0.314 0.000 1.152 113 Y CA 1.622 59.547 58.100 -0.291 0.000 1.136 113 Y CB -0.718 37.464 38.460 -0.464 0.000 0.975 113 Y HN -0.069 nan 8.280 nan 0.000 0.498 114 F N -0.128 119.710 119.950 -0.187 0.000 2.186 114 F HA -0.151 4.376 4.527 -0.000 0.000 0.299 114 F C 2.556 178.199 175.800 -0.262 0.000 1.090 114 F CA 1.770 59.574 58.000 -0.327 0.000 1.307 114 F CB -1.375 37.549 39.000 -0.127 0.000 1.019 114 F HN -0.028 nan 8.300 nan 0.000 0.489 115 T N -0.463 114.108 114.554 0.027 0.000 2.720 115 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 115 T C 1.944 176.591 174.700 -0.089 0.000 1.037 115 T CA 1.624 63.714 62.100 -0.018 0.000 1.144 115 T CB -0.327 68.547 68.868 0.010 0.000 0.864 115 T HN 0.328 nan 8.240 nan 0.000 0.444 116 Q N 0.365 120.087 119.800 -0.129 0.000 2.119 116 Q HA -0.068 4.272 4.340 -0.000 0.000 0.201 116 Q C 2.371 178.246 176.000 -0.209 0.000 0.972 116 Q CA 1.201 56.916 55.803 -0.147 0.000 0.847 116 Q CB -0.132 28.527 28.738 -0.131 0.000 0.903 116 Q HN 0.463 nan 8.270 nan 0.000 0.433 117 K N 0.391 120.592 120.400 -0.331 0.000 2.097 117 K HA -0.167 4.153 4.320 -0.000 0.000 0.205 117 K C 1.724 178.134 176.600 -0.315 0.000 1.050 117 K CA 0.901 56.958 56.287 -0.382 0.000 0.938 117 K CB 0.095 32.221 32.500 -0.623 0.000 0.718 117 K HN 0.033 nan 8.250 nan 0.000 0.442 118 L N 1.314 122.364 121.223 -0.287 0.000 2.095 118 L HA -0.062 4.278 4.340 -0.000 0.000 0.204 118 L C 2.404 179.167 176.870 -0.178 0.000 1.080 118 L CA 1.411 56.081 54.840 -0.282 0.000 0.759 118 L CB -0.625 41.292 42.059 -0.236 0.000 0.914 118 L HN 0.208 nan 8.230 nan 0.000 0.439 119 Q N -0.025 119.697 119.800 -0.130 0.000 2.234 119 Q HA -0.028 4.312 4.340 -0.000 0.000 0.206 119 Q C 1.146 177.091 176.000 -0.091 0.000 0.980 119 Q CA 0.965 56.715 55.803 -0.089 0.000 0.869 119 Q CB -0.646 28.052 28.738 -0.068 0.000 0.912 119 Q HN 0.495 nan 8.270 nan 0.000 0.436 123 A N 1.390 124.214 122.820 0.007 0.000 1.908 123 A HA 0.227 4.547 4.320 -0.000 0.000 0.218 123 A C 2.360 179.965 177.584 0.036 0.000 1.181 123 A CA 2.593 54.643 52.037 0.021 0.000 0.627 123 A CB -1.667 17.345 19.000 0.019 0.000 0.818 123 A HN 1.835 nan 8.150 nan 0.000 0.445 124 A N -1.163 121.675 122.820 0.029 0.000 1.877 124 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 124 A C 2.328 179.943 177.584 0.053 0.000 1.186 124 A CA 2.318 54.377 52.037 0.035 0.000 0.620 124 A CB -1.265 17.749 19.000 0.023 0.000 0.822 124 A HN 0.442 nan 8.150 nan 0.000 0.443 125 T N -0.854 113.728 114.554 0.046 0.000 2.737 125 T HA -0.132 4.217 4.350 -0.000 0.000 0.265 125 T C 2.083 176.855 174.700 0.120 0.000 1.038 125 T CA 1.506 63.645 62.100 0.064 0.000 1.144 125 T CB -0.221 68.664 68.868 0.028 0.000 0.866 125 T HN 0.523 nan 8.240 nan 0.000 0.434 126 R N 1.097 121.653 120.500 0.094 0.000 2.091 126 R HA -0.113 4.227 4.340 -0.000 0.000 0.238 126 R C 2.478 178.958 176.300 0.300 0.000 1.136 126 R CA 1.701 57.906 56.100 0.174 0.000 0.959 126 R CB -0.144 30.203 30.300 0.078 0.000 0.856 126 R HN 0.319 nan 8.270 nan 0.000 0.437 127 K N 0.148 120.654 120.400 0.176 0.000 2.032 127 K HA -0.230 4.090 4.320 -0.000 0.000 0.209 127 K C 1.930 178.614 176.600 0.141 0.000 1.048 127 K CA 1.981 58.353 56.287 0.143 0.000 0.927 127 K CB -0.087 32.462 32.500 0.081 0.000 0.712 127 K HN 0.005 nan 8.250 nan 0.000 0.441 128 E N 0.068 120.350 120.200 0.136 0.000 2.150 128 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 128 E C 1.527 178.222 176.600 0.158 0.000 0.985 128 E CA 1.247 57.715 56.400 0.114 0.000 0.814 128 E CB -0.399 29.351 29.700 0.083 0.000 0.752 128 E HN 0.519 nan 8.360 nan 0.000 0.466 129 W N 0.917 122.236 121.300 0.032 0.000 2.335 129 W HA -0.190 4.470 4.660 -0.000 0.000 0.311 129 W C 2.101 178.653 176.519 0.056 0.000 1.213 129 W CA 2.743 60.113 57.345 0.042 0.000 1.274 129 W CB -0.725 28.761 29.460 0.044 0.000 1.148 129 W HN 0.097 nan 8.180 nan 0.000 0.498 130 A N 0.008 122.806 122.820 -0.036 0.000 1.898 130 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 130 A C 2.071 179.540 177.584 -0.191 0.000 1.181 130 A CA 2.277 54.139 52.037 -0.292 0.000 0.620 130 A CB -1.268 17.729 19.000 -0.005 0.000 0.819 130 A HN 0.215 nan 8.150 nan 0.000 0.442 131 V N 0.116 119.997 119.914 -0.055 0.000 2.282 131 V HA -0.333 3.787 4.120 -0.000 0.000 0.249 131 V C 2.674 178.807 176.094 0.066 0.000 1.057 131 V CA 2.467 64.771 62.300 0.006 0.000 1.032 131 V CB -0.835 31.039 31.823 0.086 0.000 0.645 131 V HN 0.552 nan 8.190 nan 0.000 0.447 132 R N -0.494 120.015 120.500 0.016 0.000 2.091 132 R HA -0.188 4.152 4.340 -0.000 0.000 0.238 132 R C 2.438 178.699 176.300 -0.065 0.000 1.136 132 R CA 1.473 57.585 56.100 0.019 0.000 0.959 132 R CB -0.372 29.910 30.300 -0.030 0.000 0.856 132 R HN 0.500 nan 8.270 nan 0.000 0.437 133 Q N 0.171 119.826 119.800 -0.240 0.000 2.084 133 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 133 Q C 2.147 177.847 176.000 -0.499 0.000 0.978 133 Q CA 1.819 57.460 55.803 -0.270 0.000 0.844 133 Q CB -0.494 28.073 28.738 -0.285 0.000 0.898 133 Q HN 0.376 nan 8.270 nan 0.000 0.426 134 A N -0.220 122.148 122.820 -0.753 0.000 1.972 134 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 134 A C 1.854 179.180 177.584 -0.428 0.000 1.169 134 A CA 1.149 52.543 52.037 -1.071 0.000 0.635 134 A CB -0.778 17.807 19.000 -0.690 0.000 0.810 134 A HN 0.348 nan 8.150 nan 0.000 0.446 135 Y N 0.128 120.327 120.300 -0.169 0.000 2.293 135 Y HA -0.123 4.427 4.550 -0.000 0.000 0.291 135 Y C 2.166 177.971 175.900 -0.158 0.000 1.137 135 Y CA 1.406 59.427 58.100 -0.131 0.000 1.202 135 Y CB -0.295 38.097 38.460 -0.113 0.000 0.990 135 Y HN 0.267 nan 8.280 nan 0.000 0.537 136 I N -1.056 119.511 120.570 -0.006 0.000 2.226 136 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 136 I C 2.699 178.843 176.117 0.046 0.000 1.100 136 I CA 1.385 62.695 61.300 0.017 0.000 1.374 136 I CB -1.072 36.946 38.000 0.030 0.000 1.057 136 I HN 0.235 nan 8.210 nan 0.000 0.413 137 G N 1.551 110.378 108.800 0.044 0.000 2.469 137 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.219 137 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.219 137 G C 1.684 176.699 174.900 0.191 0.000 1.150 137 G CA 0.835 46.081 45.100 0.244 0.000 0.763 137 G HN 0.279 nan 8.290 nan 0.000 0.561 138 L N 1.666 122.793 121.223 -0.160 0.000 2.046 138 L HA 0.114 4.454 4.340 -0.000 0.000 0.208 138 L C 2.781 179.624 176.870 -0.046 0.000 1.077 138 L CA 2.367 56.997 54.840 -0.351 0.000 0.747 138 L CB -1.053 40.535 42.059 -0.785 0.000 0.896 138 L HN 0.162 nan 8.230 nan 0.000 0.432 139 G N -1.725 107.063 108.800 -0.020 0.000 2.446 139 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 139 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 139 G C 1.438 176.396 174.900 0.097 0.000 1.168 139 G CA 1.298 46.419 45.100 0.034 0.000 0.771 139 G HN 0.440 nan 8.290 nan 0.000 0.551 140 T N 0.755 115.393 114.554 0.140 0.000 2.684 140 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 140 T C 1.949 176.776 174.700 0.211 0.000 1.036 140 T CA 1.321 63.521 62.100 0.166 0.000 1.148 140 T CB -0.358 68.626 68.868 0.193 0.000 0.863 140 T HN 0.253 nan 8.240 nan 0.000 0.436 141 F N 1.690 121.715 119.950 0.125 0.000 2.095 141 F HA -0.075 4.452 4.527 -0.000 0.000 0.298 141 F C 1.949 177.804 175.800 0.091 0.000 1.104 141 F CA 1.188 59.281 58.000 0.155 0.000 1.232 141 F CB -0.462 38.710 39.000 0.286 0.000 0.987 141 F HN 0.051 nan 8.300 nan 0.000 0.475 142 L N -0.254 121.153 121.223 0.306 0.000 2.083 142 L HA -0.245 4.095 4.340 -0.000 0.000 0.209 142 L C 2.406 179.309 176.870 0.055 0.000 1.083 142 L CA 1.206 56.142 54.840 0.161 0.000 0.752 142 L CB -0.733 41.398 42.059 0.119 0.000 0.899 142 L HN 0.248 nan 8.230 nan 0.000 0.433 143 L N -0.768 120.483 121.223 0.046 0.000 2.131 143 L HA -0.086 4.254 4.340 -0.000 0.000 0.206 143 L C 2.849 179.704 176.870 -0.025 0.000 1.087 143 L CA 0.865 55.711 54.840 0.011 0.000 0.767 143 L CB -0.668 41.404 42.059 0.022 0.000 0.917 143 L HN 0.189 nan 8.230 nan 0.000 0.441 144 A N 0.235 123.033 122.820 -0.036 0.000 1.933 144 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 144 A C 2.538 180.033 177.584 -0.148 0.000 1.175 144 A CA 1.646 53.638 52.037 -0.074 0.000 0.628 144 A CB -0.620 18.340 19.000 -0.066 0.000 0.814 144 A HN 0.376 nan 8.150 nan 0.000 0.444 145 A N -0.065 122.619 122.820 -0.228 0.000 1.902 145 A HA 0.167 4.487 4.320 -0.000 0.000 0.217 145 A C 2.508 180.025 177.584 -0.112 0.000 1.181 145 A CA 2.045 53.953 52.037 -0.214 0.000 0.623 145 A CB -1.020 17.821 19.000 -0.265 0.000 0.818 145 A HN 1.040 nan 8.150 nan 0.000 0.443 146 A N -0.282 122.504 122.820 -0.058 0.000 1.902 146 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 146 A C 2.030 179.384 177.584 -0.383 0.000 1.181 146 A CA 1.875 53.829 52.037 -0.139 0.000 0.623 146 A CB -0.589 18.438 19.000 0.046 0.000 0.818 146 A HN 0.688 nan 8.150 nan 0.000 0.443 147 E N -0.197 119.878 120.200 -0.208 0.000 2.118 147 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 147 E C 1.524 178.025 176.600 -0.164 0.000 0.992 147 E CA 1.052 57.370 56.400 -0.135 0.000 0.804 147 E CB -0.194 29.518 29.700 0.021 0.000 0.741 147 E HN 0.626 nan 8.360 nan 0.000 0.458 148 L N 0.605 121.731 121.223 -0.162 0.000 2.599 148 L HA 0.060 4.400 4.340 -0.000 0.000 0.230 148 L C 0.176 176.964 176.870 -0.136 0.000 1.141 148 L CA 0.357 55.131 54.840 -0.110 0.000 0.877 148 L CB -0.201 41.819 42.059 -0.064 0.000 1.009 148 L HN 0.130 nan 8.230 nan 0.000 0.447 149 E N -0.676 119.287 120.200 -0.396 0.000 2.440 149 E HA -0.198 4.152 4.350 -0.000 0.000 0.246 149 E C -0.389 176.285 176.600 0.123 0.000 1.165 149 E CA -0.042 56.039 56.400 -0.532 0.000 0.726 149 E CB -1.499 28.031 29.700 -0.284 0.000 1.271 149 E HN 0.169 nan 8.360 nan 0.000 0.397 150 V N 1.487 121.436 119.914 0.059 0.000 2.407 150 V HA 0.141 4.261 4.120 -0.000 0.000 0.278 150 V C 0.659 176.869 176.094 0.192 0.000 1.037 150 V CA -0.423 61.888 62.300 0.018 0.000 0.900 150 V CB 1.533 33.282 31.823 -0.124 0.000 0.983 150 V HN 0.127 nan 8.190 nan 0.000 0.459 151 D N 2.806 123.297 120.400 0.151 0.000 2.329 151 D HA 0.640 5.280 4.640 -0.000 0.000 0.246 151 D C 0.082 176.492 176.300 0.184 0.000 1.111 151 D CA 0.236 54.319 54.000 0.138 0.000 0.941 151 D CB 1.978 42.779 40.800 0.001 0.000 1.169 151 D HN 0.742 nan 8.370 nan 0.000 0.441 152 S N -0.806 114.973 115.700 0.131 0.000 2.672 152 S HA 0.527 4.997 4.470 -0.000 0.000 0.271 152 S C -1.333 173.350 174.600 0.138 0.000 1.171 152 S CA -0.898 57.462 58.200 0.266 0.000 0.817 152 S CB 1.773 65.137 63.200 0.272 0.000 1.150 152 S HN 0.590 nan 8.310 nan 0.000 0.478 153 C N 2.605 122.024 119.300 0.199 0.000 2.599 153 C HA 0.748 5.208 4.460 -0.000 0.000 0.354 153 C C -2.774 172.253 174.990 0.061 0.000 1.092 153 C CA -1.052 58.004 59.018 0.063 0.000 1.280 153 C CB 0.800 28.582 27.740 0.071 0.000 1.829 153 C HN 0.844 nan 8.230 nan 0.000 0.454 157 G N 3.487 112.339 108.800 0.088 0.000 3.284 157 G HA2 0.426 4.385 3.960 -0.000 0.000 0.251 157 G HA3 0.426 4.385 3.960 -0.000 0.000 0.251 157 G C 0.361 175.435 174.900 0.291 0.000 0.913 157 G CA 0.097 45.288 45.100 0.152 0.000 1.947 157 G HN 0.407 nan 8.290 nan 0.000 0.635 158 I N -4.194 116.439 120.570 0.106 0.000 3.074 158 I HA 0.589 4.759 4.170 -0.000 0.000 0.310 158 I C -0.823 175.178 176.117 -0.193 0.000 1.153 158 I CA -1.460 59.750 61.300 -0.150 0.000 0.993 158 I CB 2.308 39.901 38.000 -0.679 0.000 1.237 158 I HN -0.125 nan 8.210 nan 0.000 0.443 159 E N 2.055 122.139 120.200 -0.193 0.000 1.996 159 E HA 0.179 4.529 4.350 -0.000 0.000 0.280 159 E C -0.279 176.280 176.600 -0.067 0.000 1.092 159 E CA -0.126 56.251 56.400 -0.039 0.000 0.862 159 E CB 0.596 30.302 29.700 0.010 0.000 1.066 159 E HN 0.591 nan 8.360 nan 0.000 0.396 160 H N 1.702 120.768 119.070 -0.006 0.000 2.326 160 H HA -0.143 4.413 4.556 -0.000 0.000 0.301 160 H C 1.579 176.925 175.328 0.030 0.000 1.081 160 H CA 1.695 57.721 56.048 -0.037 0.000 1.334 160 H CB 0.173 29.920 29.762 -0.025 0.000 1.385 160 H HN 0.473 nan 8.280 nan 0.000 0.504 161 D N 0.058 120.550 120.400 0.153 0.000 2.117 161 D HA -0.132 4.507 4.640 -0.000 0.000 0.197 161 D C 2.223 178.547 176.300 0.040 0.000 0.987 161 D CA 1.240 55.290 54.000 0.084 0.000 0.829 161 D CB -0.202 40.636 40.800 0.064 0.000 0.961 161 D HN 0.387 nan 8.370 nan 0.000 0.460 162 A N -0.836 121.995 122.820 0.018 0.000 1.933 162 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 162 A C 2.046 179.585 177.584 -0.075 0.000 1.175 162 A CA 1.144 53.107 52.037 -0.124 0.000 0.628 162 A CB -1.104 17.732 19.000 -0.274 0.000 0.814 162 A HN 0.352 nan 8.150 nan 0.000 0.444 163 Y N 0.820 121.036 120.300 -0.140 0.000 2.145 163 Y HA -0.200 4.350 4.550 -0.000 0.000 0.286 163 Y C 2.259 178.109 175.900 -0.083 0.000 1.145 163 Y CA 1.651 59.686 58.100 -0.108 0.000 1.148 163 Y CB -0.442 37.965 38.460 -0.090 0.000 0.981 163 Y HN 0.345 nan 8.280 nan 0.000 0.507 164 D N -0.529 119.937 120.400 0.111 0.000 2.123 164 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 164 D C 1.797 178.095 176.300 -0.004 0.000 0.992 164 D CA 1.234 55.262 54.000 0.047 0.000 0.833 164 D CB -0.359 40.470 40.800 0.049 0.000 0.954 164 D HN 0.305 nan 8.370 nan 0.000 0.455 165 N N 0.416 119.099 118.700 -0.030 0.000 2.080 165 N HA -0.032 4.708 4.740 -0.000 0.000 0.189 165 N C 2.114 177.577 175.510 -0.079 0.000 1.036 165 N CA 0.379 53.396 53.050 -0.055 0.000 0.846 165 N CB -0.359 38.084 38.487 -0.073 0.000 1.015 165 N HN 0.228 nan 8.380 nan 0.000 0.423 166 I N 0.842 121.337 120.570 -0.125 0.000 2.208 166 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 166 I C 1.361 177.415 176.117 -0.106 0.000 1.097 166 I CA 1.068 62.283 61.300 -0.141 0.000 1.363 166 I CB -0.151 37.718 38.000 -0.219 0.000 1.051 166 I HN 0.063 nan 8.210 nan 0.000 0.413 167 L N -0.057 121.110 121.223 -0.092 0.000 2.612 167 L HA 0.119 4.459 4.340 -0.000 0.000 0.230 167 L C 0.838 177.682 176.870 -0.042 0.000 1.140 167 L CA -0.113 54.687 54.840 -0.068 0.000 0.896 167 L CB -0.270 41.754 42.059 -0.058 0.000 1.065 167 L HN 0.118 nan 8.230 nan 0.000 0.447 168 S N 0.459 116.135 115.700 -0.039 0.000 3.491 168 S HA -0.185 4.285 4.470 -0.000 0.000 0.371 168 S C 1.318 175.908 174.600 -0.017 0.000 0.980 168 S CA 0.275 58.460 58.200 -0.026 0.000 1.204 168 S CB -1.361 61.824 63.200 -0.026 0.000 0.915 168 S HN 0.415 nan 8.310 nan 0.000 0.482 169 L N -0.554 120.663 121.223 -0.010 0.000 2.376 169 L HA -0.097 4.243 4.340 -0.000 0.000 0.219 169 L C 2.391 179.261 176.870 0.000 0.000 1.133 169 L CA 1.392 56.230 54.840 -0.003 0.000 0.816 169 L CB -0.362 41.701 42.059 0.007 0.000 0.933 169 L HN 0.276 nan 8.230 nan 0.000 0.449 170 K N 1.593 121.993 120.400 0.001 0.000 2.063 170 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 170 K C 1.463 178.064 176.600 0.002 0.000 1.048 170 K CA 2.034 58.323 56.287 0.004 0.000 0.928 170 K CB -0.265 32.236 32.500 0.003 0.000 0.713 170 K HN 0.476 nan 8.250 nan 0.000 0.442 171 D N -0.487 119.911 120.400 -0.002 0.000 2.348 171 D HA -0.122 4.518 4.640 -0.000 0.000 0.216 171 D C 1.389 177.688 176.300 -0.002 0.000 0.970 171 D CA 0.779 54.778 54.000 -0.003 0.000 0.889 171 D CB -0.151 40.646 40.800 -0.005 0.000 0.912 171 D HN 0.314 nan 8.370 nan 0.000 0.524 172 L N -0.590 120.631 121.223 -0.003 0.000 2.585 172 L HA 0.323 4.663 4.340 -0.000 0.000 0.226 172 L C 1.429 178.300 176.870 0.002 0.000 1.113 172 L CA 0.229 55.067 54.840 -0.004 0.000 0.876 172 L CB -0.158 41.895 42.059 -0.009 0.000 1.072 172 L HN 0.267 nan 8.230 nan 0.000 0.468 173 G N 1.324 110.128 108.800 0.006 0.000 2.221 173 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.265 173 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.265 173 G C -0.110 174.799 174.900 0.016 0.000 1.041 173 G CA 0.139 45.247 45.100 0.014 0.000 0.807 173 G HN 0.250 nan 8.290 nan 0.000 0.502 174 L N -0.227 121.002 121.223 0.010 0.000 2.333 174 L HA 0.795 5.134 4.340 -0.000 0.000 0.269 174 L C 0.121 176.999 176.870 0.013 0.000 1.010 174 L CA -0.950 53.895 54.840 0.009 0.000 0.818 174 L CB 2.389 44.446 42.059 -0.003 0.000 1.306 174 L HN 0.102 nan 8.230 nan 0.000 0.430 175 S N -0.208 115.499 115.700 0.012 0.000 2.594 175 S HA 0.334 4.804 4.470 -0.000 0.000 0.296 175 S C -0.466 174.137 174.600 0.005 0.000 1.124 175 S CA -0.615 57.596 58.200 0.018 0.000 1.011 175 S CB 1.862 65.075 63.200 0.020 0.000 1.016 175 S HN 0.549 nan 8.310 nan 0.000 0.485 176 T N 2.719 117.292 114.554 0.032 0.000 2.908 176 T HA 0.127 4.477 4.350 -0.000 0.000 0.301 176 T C 1.324 176.043 174.700 0.031 0.000 1.019 176 T CA -0.002 62.107 62.100 0.014 0.000 1.152 176 T CB 0.432 69.326 68.868 0.044 0.000 0.966 176 T HN 0.415 nan 8.240 nan 0.000 0.540 177 V N 3.196 123.019 119.914 -0.151 0.000 2.627 177 V HA 0.351 4.471 4.120 -0.000 0.000 0.239 177 V C 0.039 176.071 176.094 -0.104 0.000 1.077 177 V CA 0.645 62.816 62.300 -0.215 0.000 1.103 177 V CB -0.317 31.174 31.823 -0.552 0.000 0.802 177 V HN 0.908 nan 8.190 nan 0.000 0.482 178 F N -1.481 118.423 119.950 -0.077 0.000 2.713 178 F HA 0.900 5.427 4.527 -0.000 0.000 0.311 178 F C -0.665 175.061 175.800 -0.123 0.000 1.141 178 F CA -1.351 56.568 58.000 -0.136 0.000 0.939 178 F CB 0.899 39.758 39.000 -0.235 0.000 1.325 178 F HN -0.027 nan 8.300 nan 0.000 0.453 179 A N -0.012 122.874 122.820 0.110 0.000 2.356 179 A HA 0.814 5.134 4.320 -0.000 0.000 0.323 179 A C -1.496 176.165 177.584 0.128 0.000 1.119 179 A CA -0.741 51.355 52.037 0.099 0.000 0.790 179 A CB 1.393 20.441 19.000 0.080 0.000 1.273 179 A HN 1.091 nan 8.150 nan 0.000 0.452 180 C N 2.940 122.308 119.300 0.112 0.000 2.949 180 C HA 0.459 4.919 4.460 -0.000 0.000 0.306 180 C C -2.712 172.345 174.990 0.111 0.000 1.045 180 C CA -1.122 57.962 59.018 0.109 0.000 1.414 180 C CB 0.628 28.403 27.740 0.057 0.000 1.854 180 C HN 0.703 nan 8.230 nan 0.000 0.487 181 P HA 0.254 nan 4.420 nan 0.000 0.268 181 P C -0.316 176.911 177.300 -0.122 0.000 1.205 181 P CA 0.633 63.656 63.100 -0.128 0.000 0.771 181 P CB 1.035 32.569 31.700 -0.276 0.000 0.858 182 V N -0.391 119.392 119.914 -0.218 0.000 2.914 182 V HA 1.011 5.131 4.120 -0.000 0.000 0.314 182 V C 0.131 176.057 176.094 -0.280 0.000 1.084 182 V CA -0.044 62.193 62.300 -0.105 0.000 0.963 182 V CB 1.473 33.313 31.823 0.028 0.000 1.025 182 V HN 0.925 nan 8.190 nan 0.000 0.432 183 G N 1.738 110.435 108.800 -0.172 0.000 2.513 183 G HA2 0.344 4.304 3.960 -0.000 0.000 0.182 183 G HA3 0.344 4.304 3.960 -0.000 0.000 0.182 183 G C -2.164 172.469 174.900 -0.446 0.000 1.190 183 G CA -0.384 44.557 45.100 -0.266 0.000 0.987 183 G HN 0.978 nan 8.290 nan 0.000 0.479 184 Y N 1.375 121.890 120.300 0.358 0.000 2.406 184 Y HA 0.600 5.149 4.550 -0.000 0.000 0.340 184 Y C 0.898 176.903 175.900 0.176 0.000 0.975 184 Y CA -0.937 57.311 58.100 0.246 0.000 1.056 184 Y CB 1.561 40.127 38.460 0.177 0.000 1.210 184 Y HN 0.781 nan 8.280 nan 0.000 0.448 185 R N 0.602 121.199 120.500 0.162 0.000 2.698 185 R HA 0.230 4.570 4.340 -0.000 0.000 0.266 185 R C 0.227 176.555 176.300 0.047 0.000 1.026 185 R CA -0.288 55.792 56.100 -0.034 0.000 1.102 185 R CB 0.610 30.901 30.300 -0.016 0.000 0.978 185 R HN 0.609 nan 8.270 nan 0.000 0.436 186 S N 0.650 116.349 115.700 -0.003 0.000 2.562 186 S HA -0.020 4.449 4.470 -0.000 0.000 0.281 186 S C 0.894 175.505 174.600 0.019 0.000 1.333 186 S CA -0.290 57.930 58.200 0.033 0.000 1.052 186 S CB 0.798 64.012 63.200 0.024 0.000 0.884 186 S HN 0.786 nan 8.310 nan 0.000 0.506 187 E N 3.197 123.424 120.200 0.045 0.000 2.130 187 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 187 E C 1.914 178.549 176.600 0.058 0.000 0.998 187 E CA 1.608 58.042 56.400 0.056 0.000 0.806 187 E CB -0.218 29.519 29.700 0.062 0.000 0.738 187 E HN 0.782 nan 8.360 nan 0.000 0.459 188 A N 0.960 123.805 122.820 0.041 0.000 2.235 188 A HA -0.074 4.246 4.320 -0.000 0.000 0.208 188 A C 0.708 178.305 177.584 0.021 0.000 1.172 188 A CA 0.213 52.275 52.037 0.041 0.000 0.786 188 A CB 0.087 19.107 19.000 0.034 0.000 0.804 188 A HN 0.046 nan 8.150 nan 0.000 0.479 189 D N 0.936 121.324 120.400 -0.019 0.000 2.416 189 D HA 0.106 4.746 4.640 -0.000 0.000 0.240 189 D C 1.504 177.733 176.300 -0.118 0.000 1.250 189 D CA 0.782 54.746 54.000 -0.059 0.000 0.967 189 D CB 0.595 41.349 40.800 -0.076 0.000 1.059 189 D HN 0.310 nan 8.370 nan 0.000 0.512 190 T N -0.704 113.831 114.554 -0.032 0.000 3.035 190 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 190 T C 1.754 176.408 174.700 -0.077 0.000 1.109 190 T CA 1.238 63.359 62.100 0.036 0.000 1.119 190 T CB -0.407 68.512 68.868 0.085 0.000 0.900 190 T HN 0.364 nan 8.240 nan 0.000 0.503 191 T N 0.860 115.341 114.554 -0.121 0.000 3.035 191 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 191 T C 1.997 176.490 174.700 -0.345 0.000 1.109 191 T CA 0.993 63.020 62.100 -0.122 0.000 1.119 191 T CB -0.595 68.268 68.868 -0.008 0.000 0.900 191 T HN 0.737 nan 8.240 nan 0.000 0.503 192 Q N 0.097 119.454 119.800 -0.740 0.000 2.364 192 Q HA -0.037 4.303 4.340 -0.000 0.000 0.209 192 Q C 0.938 176.310 176.000 -1.046 0.000 0.977 192 Q CA 1.032 55.980 55.803 -1.425 0.000 0.885 192 Q CB -0.653 27.078 28.738 -1.678 0.000 0.941 192 Q HN 0.601 nan 8.270 nan 0.000 0.464 193 F N 1.474 121.242 119.950 -0.304 0.000 2.693 193 F HA 0.292 4.819 4.527 -0.000 0.000 0.303 193 F C 0.450 176.159 175.800 -0.151 0.000 1.097 193 F CA -0.471 57.405 58.000 -0.207 0.000 1.330 193 F CB 0.045 38.954 39.000 -0.150 0.000 1.067 193 F HN -0.008 nan 8.300 nan 0.000 0.565 194 Q N 1.374 121.138 119.800 -0.060 0.000 2.332 194 Q HA 0.129 4.469 4.340 -0.000 0.000 0.263 194 Q C 0.140 176.110 176.000 -0.050 0.000 0.979 194 Q CA -0.088 55.691 55.803 -0.040 0.000 0.885 194 Q CB 1.003 29.711 28.738 -0.050 0.000 1.218 194 Q HN 0.224 nan 8.270 nan 0.000 0.405 195 K N 2.311 122.694 120.400 -0.028 0.000 2.448 195 K HA 0.048 4.368 4.320 -0.000 0.000 0.278 195 K C -0.101 176.477 176.600 -0.036 0.000 1.009 195 K CA 0.192 56.461 56.287 -0.030 0.000 0.995 195 K CB 0.500 32.989 32.500 -0.020 0.000 0.917 195 K HN 0.265 nan 8.250 nan 0.000 0.481 196 K N 1.616 121.992 120.400 -0.039 0.000 2.382 196 K HA 0.096 4.416 4.320 -0.000 0.000 0.275 196 K C -0.609 175.972 176.600 -0.032 0.000 1.009 196 K CA -0.190 56.075 56.287 -0.036 0.000 0.970 196 K CB 0.803 33.280 32.500 -0.038 0.000 0.934 196 K HN 0.218 nan 8.250 nan 0.000 0.479 197 V N 5.329 125.225 119.914 -0.030 0.000 2.357 197 V HA 0.411 4.531 4.120 -0.000 0.000 0.284 197 V C -0.211 175.861 176.094 -0.037 0.000 1.018 197 V CA -0.773 61.510 62.300 -0.029 0.000 0.841 197 V CB 1.228 33.038 31.823 -0.022 0.000 0.991 197 V HN 0.693 nan 8.190 nan 0.000 0.437 198 R N 2.809 123.283 120.500 -0.043 0.000 2.698 198 R HA 0.458 4.798 4.340 -0.000 0.000 0.275 198 R C -0.961 175.310 176.300 -0.048 0.000 1.001 198 R CA -0.917 55.145 56.100 -0.063 0.000 0.896 198 R CB 2.007 32.246 30.300 -0.100 0.000 1.218 198 R HN 0.603 nan 8.270 nan 0.000 0.462 199 Q N 2.353 122.130 119.800 -0.037 0.000 2.361 199 Q HA 0.219 4.559 4.340 -0.000 0.000 0.276 199 Q C -1.807 174.192 176.000 -0.002 0.000 1.022 199 Q CA -1.330 54.480 55.803 0.013 0.000 0.898 199 Q CB 0.005 28.798 28.738 0.092 0.000 1.246 199 Q HN 0.268 nan 8.270 nan 0.000 0.410 200 P HA 0.022 nan 4.420 nan 0.000 0.274 200 P C 0.695 178.033 177.300 0.064 0.000 1.246 200 P CA -0.462 62.650 63.100 0.020 0.000 0.795 200 P CB 0.673 32.386 31.700 0.022 0.000 1.006 201 L N 2.018 123.274 121.223 0.054 0.000 2.131 201 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 201 L C 2.254 179.191 176.870 0.112 0.000 1.092 201 L CA 2.383 57.288 54.840 0.107 0.000 0.759 201 L CB -1.307 40.794 42.059 0.070 0.000 0.903 201 L HN 0.469 nan 8.230 nan 0.000 0.435 202 S N -1.412 114.330 115.700 0.069 0.000 2.442 202 S HA -0.144 4.326 4.470 -0.000 0.000 0.236 202 S C 2.025 176.657 174.600 0.055 0.000 1.007 202 S CA 0.826 59.057 58.200 0.052 0.000 0.965 202 S CB -0.418 62.802 63.200 0.033 0.000 0.773 202 S HN 0.542 nan 8.310 nan 0.000 0.504 203 R N -1.065 119.483 120.500 0.079 0.000 2.146 203 R HA 0.310 4.650 4.340 -0.000 0.000 0.206 203 R C 1.881 178.241 176.300 0.100 0.000 1.049 203 R CA 0.596 56.739 56.100 0.072 0.000 1.029 203 R CB -0.368 29.973 30.300 0.068 0.000 0.949 203 R HN 0.481 nan 8.270 nan 0.000 0.471 204 F N 2.378 122.324 119.950 -0.008 0.000 2.206 204 F HA 0.034 4.561 4.527 -0.000 0.000 0.298 204 F C 0.897 176.693 175.800 -0.007 0.000 1.090 204 F CA 0.888 58.883 58.000 -0.009 0.000 1.323 204 F CB 0.245 39.240 39.000 -0.008 0.000 1.028 204 F HN -0.312 nan 8.300 nan 0.000 0.492 205 K N 1.435 121.881 120.400 0.076 0.000 2.211 205 K HA 0.469 4.789 4.320 -0.000 0.000 0.275 205 K C -1.642 174.936 176.600 -0.037 0.000 1.024 205 K CA -0.375 55.903 56.287 -0.014 0.000 0.887 205 K CB 1.237 33.780 32.500 0.071 0.000 1.084 205 K HN -0.097 nan 8.250 nan 0.000 0.463 206 V N 5.272 125.141 119.914 -0.076 0.000 2.376 206 V HA 0.193 4.313 4.120 -0.000 0.000 0.287 206 V C -0.441 175.628 176.094 -0.042 0.000 1.015 206 V CA -1.032 61.235 62.300 -0.054 0.000 0.834 206 V CB 1.531 33.311 31.823 -0.072 0.000 1.001 206 V HN 0.551 nan 8.190 nan 0.000 0.428 207 V N 7.006 126.907 119.914 -0.023 0.000 2.455 207 V HA 0.359 4.479 4.120 -0.000 0.000 0.273 207 V C 0.282 176.366 176.094 -0.017 0.000 1.045 207 V CA 0.025 62.315 62.300 -0.016 0.000 0.976 207 V CB 0.959 32.779 31.823 -0.006 0.000 0.993 207 V HN 0.616 nan 8.190 nan 0.000 0.475 208 L N 0.000 121.212 121.223 -0.019 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