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 3e1b_1_J DATA FIRST_RESID 1 DATA SEQUENCE ARVKRGVIAR ARHKKILKQA KGYYGARSRV YRVAFQAVIK AGQYAYRDRR DATA SEQUENCE QRKRQFRQLW IARINAAARQ NGISYSKFIN GLKKASVEID RKILADIAVF DATA SEQUENCE DKVAFTALVE KAKAALA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.041 52.037 0.006 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 R N -0.345 120.158 120.500 0.005 0.000 2.280 2 R HA 0.226 4.566 4.340 0.000 0.000 0.207 2 R C 1.683 177.986 176.300 0.005 0.000 1.043 2 R CA 0.795 56.898 56.100 0.004 0.000 1.006 2 R CB -0.165 30.137 30.300 0.004 0.000 0.885 2 R HN 0.901 nan 8.270 nan 0.000 0.467 3 V N 1.338 121.256 119.914 0.008 0.000 0.662 3 V HA -0.583 3.537 4.120 0.000 0.000 0.092 3 V C 0.968 177.068 176.094 0.010 0.000 1.183 3 V CA 2.823 65.129 62.300 0.011 0.000 3.189 3 V CB -0.788 31.042 31.823 0.012 0.000 0.403 3 V HN 0.670 nan 8.190 nan 0.000 0.389 4 K N -0.502 119.901 120.400 0.004 0.000 3.020 4 K HA -0.256 4.064 4.320 0.000 0.000 0.266 4 K C -0.032 176.570 176.600 0.004 0.000 1.067 4 K CA 0.993 57.281 56.287 0.001 0.000 0.780 4 K CB -0.648 31.853 32.500 0.001 0.000 1.220 4 K HN 0.897 nan 8.250 nan 0.000 0.483 5 R N -2.227 118.279 120.500 0.010 0.000 1.807 5 R HA -0.207 4.133 4.340 0.000 0.000 0.324 5 R C 0.374 176.695 176.300 0.034 0.000 1.252 5 R CA 1.528 57.642 56.100 0.023 0.000 1.266 5 R CB -1.488 28.814 30.300 0.003 0.000 3.480 5 R HN 0.614 nan 8.270 nan 0.000 0.472 6 G N -0.788 108.042 108.800 0.050 0.000 2.731 6 G HA2 0.588 4.548 3.960 0.000 0.000 0.309 6 G HA3 0.588 4.548 3.960 0.000 0.000 0.309 6 G C 0.684 175.620 174.900 0.060 0.000 1.273 6 G CA 0.302 45.433 45.100 0.052 0.000 0.798 6 G HN 0.984 nan 8.290 nan 0.000 0.509 7 V N -2.041 117.902 119.914 0.048 0.000 0.484 7 V HA -0.430 3.690 4.120 0.000 0.000 0.092 7 V C 2.040 178.161 176.094 0.044 0.000 2.409 7 V CA 3.579 65.903 62.300 0.039 0.000 3.648 7 V CB -2.107 29.733 31.823 0.028 0.000 0.935 7 V HN 1.860 nan 8.190 nan 0.000 0.977 8 I N -1.566 119.037 120.570 0.054 0.000 3.883 8 I HA 0.752 4.922 4.170 0.000 0.000 0.305 8 I C 2.450 178.604 176.117 0.062 0.000 1.247 8 I CA 0.928 62.249 61.300 0.036 0.000 1.350 8 I CB 0.017 38.023 38.000 0.010 0.000 1.194 8 I HN 0.431 nan 8.210 nan 0.000 0.441 9 A N 2.165 125.072 122.820 0.146 0.000 1.986 9 A HA -0.128 4.192 4.320 0.000 0.000 0.220 9 A C 2.261 180.028 177.584 0.305 0.000 1.171 9 A CA 1.566 53.785 52.037 0.303 0.000 0.640 9 A CB -0.471 18.745 19.000 0.360 0.000 0.811 9 A HN 0.446 nan 8.150 nan 0.000 0.451 10 R N -0.949 119.676 120.500 0.208 0.000 2.223 10 R HA 0.272 4.612 4.340 0.000 0.000 0.198 10 R C 2.237 178.609 176.300 0.120 0.000 0.984 10 R CA 1.014 57.230 56.100 0.194 0.000 1.018 10 R CB -1.211 29.169 30.300 0.132 0.000 0.945 10 R HN 0.473 nan 8.270 nan 0.000 0.479 11 A N 2.522 125.386 122.820 0.073 0.000 1.902 11 A HA -0.205 4.115 4.320 0.000 0.000 0.217 11 A C 2.062 179.664 177.584 0.029 0.000 1.181 11 A CA 1.527 53.585 52.037 0.035 0.000 0.623 11 A CB -0.388 18.623 19.000 0.019 0.000 0.818 11 A HN 0.397 nan 8.150 nan 0.000 0.443 12 R N -1.806 118.703 120.500 0.016 0.000 2.323 12 R HA -0.021 4.319 4.340 0.000 0.000 0.198 12 R C 1.633 177.965 176.300 0.054 0.000 0.988 12 R CA 1.372 57.463 56.100 -0.016 0.000 1.041 12 R CB -0.371 29.852 30.300 -0.130 0.000 0.926 12 R HN 0.627 nan 8.270 nan 0.000 0.476 13 H N 0.165 119.232 119.070 -0.005 0.000 2.348 13 H HA 0.291 4.848 4.556 0.000 0.000 0.306 13 H C 1.046 176.385 175.328 0.018 0.000 1.034 13 H CA 0.797 56.857 56.048 0.020 0.000 1.395 13 H CB 0.580 30.380 29.762 0.063 0.000 1.495 13 H HN -0.021 nan 8.280 nan 0.000 0.616 14 K N 0.189 120.566 120.400 -0.038 0.000 2.572 14 K HA 0.178 4.498 4.320 0.000 0.000 0.234 14 K C 1.045 177.612 176.600 -0.055 0.000 1.374 14 K CA 0.425 56.638 56.287 -0.124 0.000 0.771 14 K CB 0.387 32.685 32.500 -0.336 0.000 1.738 14 K HN 0.110 nan 8.250 nan 0.000 0.388 15 K N 0.435 120.802 120.400 -0.056 0.000 3.765 15 K HA -0.257 4.064 4.320 0.000 0.000 0.216 15 K C 1.533 178.115 176.600 -0.030 0.000 0.731 15 K CA 2.826 59.093 56.287 -0.033 0.000 0.732 15 K CB -1.408 31.085 32.500 -0.013 0.000 0.745 15 K HN 0.441 nan 8.250 nan 0.000 0.814 16 I N 0.285 120.844 120.570 -0.018 0.000 3.728 16 I HA 0.094 4.264 4.170 0.000 0.000 0.307 16 I C 0.617 176.727 176.117 -0.012 0.000 1.276 16 I CA 0.325 61.617 61.300 -0.014 0.000 1.285 16 I CB -1.121 36.874 38.000 -0.007 0.000 1.038 16 I HN 0.260 nan 8.210 nan 0.000 0.445 17 L N 3.921 125.136 121.223 -0.013 0.000 2.742 17 L HA 0.066 4.407 4.340 0.000 0.000 0.275 17 L C 0.564 177.424 176.870 -0.015 0.000 1.141 17 L CA 0.477 55.314 54.840 -0.006 0.000 0.987 17 L CB -0.388 41.674 42.059 0.005 0.000 1.319 17 L HN 0.036 nan 8.230 nan 0.000 0.478 18 K N 5.973 126.367 120.400 -0.009 0.000 2.163 18 K HA 0.078 4.398 4.320 0.000 0.000 0.267 18 K C -0.402 176.190 176.600 -0.013 0.000 1.098 18 K CA 0.401 56.681 56.287 -0.012 0.000 1.062 18 K CB -0.310 32.187 32.500 -0.006 0.000 1.033 18 K HN 0.729 nan 8.250 nan 0.000 0.396 19 Q N 0.575 120.357 119.800 -0.030 0.000 2.443 19 Q HA 0.334 4.674 4.340 0.000 0.000 0.258 19 Q C -0.996 174.958 176.000 -0.075 0.000 0.967 19 Q CA -0.246 55.529 55.803 -0.047 0.000 0.951 19 Q CB 1.531 30.244 28.738 -0.041 0.000 1.459 19 Q HN 0.442 nan 8.270 nan 0.000 0.415 20 A N 3.355 126.123 122.820 -0.086 0.000 1.993 20 A HA 0.185 4.505 4.320 0.000 0.000 0.202 20 A C 0.566 178.059 177.584 -0.151 0.000 1.461 20 A CA 0.340 52.319 52.037 -0.096 0.000 0.824 20 A CB 0.069 19.034 19.000 -0.059 0.000 1.024 20 A HN 0.602 nan 8.150 nan 0.000 0.507 21 K N 0.811 121.109 120.400 -0.170 0.000 2.159 21 K HA 0.378 4.698 4.320 0.000 0.000 0.242 21 K C 0.026 176.358 176.600 -0.448 0.000 1.043 21 K CA 0.831 56.927 56.287 -0.317 0.000 0.856 21 K CB -0.231 32.143 32.500 -0.211 0.000 1.072 21 K HN 0.988 nan 8.250 nan 0.000 0.514 22 G N 0.956 109.322 108.800 -0.725 0.000 3.100 22 G HA2 0.280 4.240 3.960 0.000 0.000 0.233 22 G HA3 0.280 4.240 3.960 0.000 0.000 0.233 22 G C -0.785 173.467 174.900 -1.079 0.000 3.794 22 G CA -0.292 44.174 45.100 -1.057 0.000 0.453 22 G HN 0.654 nan 8.290 nan 0.000 0.329 23 Y N -1.809 118.382 120.300 -0.181 0.000 4.851 23 Y HA -0.349 4.201 4.550 0.000 0.000 0.235 23 Y C 1.264 177.186 175.900 0.037 0.000 0.998 23 Y CA 0.647 58.742 58.100 -0.010 0.000 1.980 23 Y CB -2.910 35.556 38.460 0.009 0.000 1.561 23 Y HN 1.075 nan 8.280 nan 0.000 0.585 24 Y N -2.573 117.726 120.300 -0.000 0.000 2.821 24 Y HA -0.212 4.338 4.550 0.000 0.000 0.390 24 Y C 1.909 177.836 175.900 0.045 0.000 1.579 24 Y CA 1.200 59.309 58.100 0.015 0.000 1.369 24 Y CB -1.272 37.199 38.460 0.019 0.000 1.757 24 Y HN 0.285 nan 8.280 nan 0.000 0.365 25 G N 0.216 109.118 108.800 0.170 0.000 3.025 25 G HA2 -0.205 3.755 3.960 0.000 0.000 0.219 25 G HA3 -0.205 3.755 3.960 0.000 0.000 0.219 25 G C 1.529 176.489 174.900 0.099 0.000 1.229 25 G CA 2.262 47.431 45.100 0.114 0.000 0.764 25 G HN 1.590 nan 8.290 nan 0.000 0.857 26 A N -0.472 122.405 122.820 0.096 0.000 2.067 26 A HA 0.048 4.368 4.320 0.000 0.000 0.219 26 A C 2.345 179.973 177.584 0.074 0.000 1.158 26 A CA 1.928 54.013 52.037 0.079 0.000 0.661 26 A CB -0.285 18.755 19.000 0.067 0.000 0.801 26 A HN 0.513 nan 8.150 nan 0.000 0.452 27 R N -1.608 118.947 120.500 0.090 0.000 2.280 27 R HA 0.114 4.454 4.340 0.000 0.000 0.195 27 R C 1.582 177.929 176.300 0.080 0.000 0.935 27 R CA 1.236 57.383 56.100 0.078 0.000 1.033 27 R CB 0.058 30.420 30.300 0.103 0.000 0.964 27 R HN 0.470 nan 8.270 nan 0.000 0.489 28 S N -0.987 114.771 115.700 0.097 0.000 4.567 28 S HA 0.103 4.573 4.470 0.000 0.000 0.167 28 S C 1.367 176.012 174.600 0.076 0.000 1.007 28 S CA -0.417 57.839 58.200 0.093 0.000 1.212 28 S CB -0.225 63.086 63.200 0.184 0.000 1.741 28 S HN 0.247 nan 8.310 nan 0.000 0.689 29 R N 1.504 122.042 120.500 0.064 0.000 2.293 29 R HA -0.032 4.308 4.340 0.000 0.000 0.219 29 R C 1.951 178.311 176.300 0.101 0.000 1.091 29 R CA 1.454 57.595 56.100 0.068 0.000 1.004 29 R CB -0.523 29.777 30.300 -0.000 0.000 0.865 29 R HN 0.496 nan 8.270 nan 0.000 0.469 30 V N -1.609 118.368 119.914 0.105 0.000 2.214 30 V HA -0.206 3.914 4.120 0.000 0.000 0.244 30 V C 1.604 177.827 176.094 0.215 0.000 1.045 30 V CA 1.991 64.369 62.300 0.131 0.000 0.993 30 V CB -0.814 31.078 31.823 0.115 0.000 0.633 30 V HN 0.517 nan 8.190 nan 0.000 0.449 31 Y N -0.637 119.690 120.300 0.045 0.000 2.592 31 Y HA 0.329 4.879 4.550 0.000 0.000 0.309 31 Y C 1.906 177.772 175.900 -0.056 0.000 0.928 31 Y CA 0.033 58.147 58.100 0.023 0.000 0.941 31 Y CB -0.227 38.233 38.460 -0.000 0.000 1.422 31 Y HN -0.012 nan 8.280 nan 0.000 0.579 32 R N 0.592 120.898 120.500 -0.324 0.000 2.285 32 R HA -0.024 4.316 4.340 0.000 0.000 0.213 32 R C 1.788 177.860 176.300 -0.381 0.000 1.068 32 R CA 1.112 56.974 56.100 -0.397 0.000 1.004 32 R CB -0.048 30.219 30.300 -0.055 0.000 0.873 32 R HN 0.336 nan 8.270 nan 0.000 0.467 33 V N 0.798 120.519 119.914 -0.320 0.000 2.809 33 V HA -0.130 3.990 4.120 0.000 0.000 0.256 33 V C 2.093 177.958 176.094 -0.382 0.000 1.080 33 V CA 1.633 63.780 62.300 -0.255 0.000 1.102 33 V CB -0.177 31.621 31.823 -0.042 0.000 0.705 33 V HN 0.375 nan 8.190 nan 0.000 0.475 34 A N -1.332 121.075 122.820 -0.687 0.000 2.019 34 A HA -0.132 4.188 4.320 0.000 0.000 0.219 34 A C 1.948 179.486 177.584 -0.076 0.000 1.164 34 A CA 2.117 53.795 52.037 -0.599 0.000 0.644 34 A CB -0.475 18.174 19.000 -0.584 0.000 0.805 34 A HN 0.626 nan 8.150 nan 0.000 0.449 35 F N -3.201 116.572 119.950 -0.294 0.000 2.577 35 F HA 0.190 4.717 4.527 0.000 0.000 0.276 35 F C 2.388 178.131 175.800 -0.095 0.000 1.032 35 F CA 0.751 58.682 58.000 -0.115 0.000 1.297 35 F CB 0.601 39.586 39.000 -0.025 0.000 1.061 35 F HN 0.176 nan 8.300 nan 0.000 0.680 36 Q N -1.222 118.612 119.800 0.057 0.000 2.143 36 Q HA 0.318 4.659 4.340 0.000 0.000 0.242 36 Q C 1.002 176.971 176.000 -0.051 0.000 0.790 36 Q CA 0.470 56.280 55.803 0.011 0.000 0.954 36 Q CB 1.135 29.900 28.738 0.045 0.000 1.155 36 Q HN 0.244 nan 8.270 nan 0.000 0.474 37 A N -0.390 122.377 122.820 -0.087 0.000 2.382 37 A HA 0.148 4.468 4.320 0.000 0.000 0.228 37 A C 1.464 178.959 177.584 -0.148 0.000 1.217 37 A CA 0.057 52.019 52.037 -0.125 0.000 0.923 37 A CB 0.200 19.114 19.000 -0.143 0.000 0.979 37 A HN 0.201 nan 8.150 nan 0.000 0.515 38 V N 0.172 120.021 119.914 -0.109 0.000 2.828 38 V HA -0.236 3.884 4.120 0.000 0.000 0.260 38 V C 2.033 178.091 176.094 -0.059 0.000 1.101 38 V CA 2.125 64.387 62.300 -0.063 0.000 1.123 38 V CB -0.687 31.125 31.823 -0.018 0.000 0.704 38 V HN 0.539 nan 8.190 nan 0.000 0.493 39 I N -0.105 120.413 120.570 -0.086 0.000 2.286 39 I HA -0.169 4.001 4.170 0.000 0.000 0.248 39 I C 2.444 178.497 176.117 -0.106 0.000 1.115 39 I CA 1.451 62.697 61.300 -0.089 0.000 1.392 39 I CB -0.750 37.181 38.000 -0.114 0.000 1.065 39 I HN 0.204 nan 8.210 nan 0.000 0.418 40 K N 1.140 121.453 120.400 -0.146 0.000 2.034 40 K HA -0.266 4.054 4.320 0.000 0.000 0.214 40 K C 2.163 178.710 176.600 -0.089 0.000 1.051 40 K CA 2.111 58.297 56.287 -0.169 0.000 0.931 40 K CB -0.531 31.849 32.500 -0.201 0.000 0.715 40 K HN 0.344 nan 8.250 nan 0.000 0.446 41 A N 0.344 123.163 122.820 -0.002 0.000 1.851 41 A HA -0.137 4.183 4.320 0.000 0.000 0.216 41 A C 2.460 180.161 177.584 0.195 0.000 1.195 41 A CA 2.456 54.598 52.037 0.175 0.000 0.622 41 A CB -1.378 17.752 19.000 0.217 0.000 0.831 41 A HN 0.518 nan 8.150 nan 0.000 0.444 42 G N -1.398 107.466 108.800 0.108 0.000 2.501 42 G HA2 -0.229 3.731 3.960 0.000 0.000 0.220 42 G HA3 -0.229 3.731 3.960 0.000 0.000 0.220 42 G C 1.466 176.409 174.900 0.071 0.000 1.114 42 G CA 0.956 46.114 45.100 0.097 0.000 0.757 42 G HN 0.646 nan 8.290 nan 0.000 0.559 43 Q N -0.825 118.956 119.800 -0.033 0.000 2.488 43 Q HA -0.024 4.316 4.340 0.000 0.000 0.211 43 Q C 1.534 177.426 176.000 -0.180 0.000 0.967 43 Q CA 0.284 56.007 55.803 -0.133 0.000 0.926 43 Q CB -0.122 28.440 28.738 -0.293 0.000 0.992 43 Q HN 0.727 nan 8.270 nan 0.000 0.506 44 Y N -1.142 119.198 120.300 0.068 0.000 2.421 44 Y HA -0.085 4.465 4.550 0.000 0.000 0.292 44 Y C 2.022 177.981 175.900 0.098 0.000 1.136 44 Y CA 0.872 59.019 58.100 0.080 0.000 1.255 44 Y CB 0.116 38.612 38.460 0.061 0.000 0.991 44 Y HN 0.203 nan 8.280 nan 0.000 0.552 45 A N -1.650 121.288 122.820 0.197 0.000 2.275 45 A HA -0.057 4.263 4.320 0.000 0.000 0.212 45 A C 1.541 179.204 177.584 0.132 0.000 1.201 45 A CA -0.207 51.919 52.037 0.148 0.000 0.843 45 A CB -1.018 18.056 19.000 0.125 0.000 0.873 45 A HN 0.646 nan 8.150 nan 0.000 0.492 46 Y N -0.171 120.135 120.300 0.009 0.000 2.569 46 Y HA -0.127 4.423 4.550 0.000 0.000 0.293 46 Y C 2.158 178.059 175.900 0.002 0.000 1.144 46 Y CA 1.793 59.888 58.100 -0.009 0.000 1.321 46 Y CB 0.082 38.516 38.460 -0.043 0.000 0.982 46 Y HN 0.359 nan 8.280 nan 0.000 0.558 47 R N -1.225 119.207 120.500 -0.114 0.000 3.709 47 R HA -0.014 4.326 4.340 0.000 0.000 0.111 47 R C 0.725 177.008 176.300 -0.028 0.000 0.726 47 R CA 0.905 56.923 56.100 -0.137 0.000 1.576 47 R CB -0.459 29.767 30.300 -0.123 0.000 1.644 47 R HN 0.171 nan 8.270 nan 0.000 0.456 48 D N 1.805 122.224 120.400 0.033 0.000 2.389 48 D HA -0.067 4.573 4.640 0.000 0.000 0.221 48 D C 1.599 177.939 176.300 0.067 0.000 0.974 48 D CA 0.406 54.444 54.000 0.063 0.000 0.923 48 D CB 0.050 40.911 40.800 0.102 0.000 0.892 48 D HN 0.098 nan 8.370 nan 0.000 0.518 49 R N 0.360 120.889 120.500 0.048 0.000 2.117 49 R HA -0.081 4.259 4.340 0.000 0.000 0.243 49 R C 1.936 178.265 176.300 0.049 0.000 1.143 49 R CA 0.904 57.031 56.100 0.046 0.000 0.968 49 R CB -0.469 29.847 30.300 0.025 0.000 0.863 49 R HN 0.378 nan 8.270 nan 0.000 0.444 50 R N -0.100 120.419 120.500 0.032 0.000 2.189 50 R HA -0.064 4.276 4.340 0.000 0.000 0.218 50 R C 2.022 178.354 176.300 0.053 0.000 1.074 50 R CA 0.908 57.028 56.100 0.033 0.000 0.991 50 R CB -0.031 30.273 30.300 0.007 0.000 0.883 50 R HN 0.158 nan 8.270 nan 0.000 0.457 51 Q N -0.029 119.809 119.800 0.063 0.000 2.394 51 Q HA 0.068 4.408 4.340 0.000 0.000 0.218 51 Q C 1.687 177.746 176.000 0.098 0.000 0.907 51 Q CA 0.617 56.462 55.803 0.070 0.000 0.919 51 Q CB 0.427 29.200 28.738 0.059 0.000 1.051 51 Q HN -0.098 nan 8.270 nan 0.000 0.538 52 R N 0.168 120.746 120.500 0.130 0.000 2.236 52 R HA 0.061 4.401 4.340 0.000 0.000 0.208 52 R C 1.701 178.173 176.300 0.287 0.000 1.036 52 R CA 0.878 57.092 56.100 0.191 0.000 1.001 52 R CB 0.030 30.462 30.300 0.221 0.000 0.896 52 R HN 0.107 nan 8.270 nan 0.000 0.464 53 K N 0.708 121.257 120.400 0.249 0.000 2.097 53 K HA -0.211 4.109 4.320 0.000 0.000 0.206 53 K C 1.862 178.661 176.600 0.332 0.000 1.049 53 K CA 1.556 58.035 56.287 0.320 0.000 0.933 53 K CB -0.081 32.541 32.500 0.203 0.000 0.717 53 K HN 0.206 nan 8.250 nan 0.000 0.442 54 R N 0.603 121.222 120.500 0.200 0.000 2.165 54 R HA -0.248 4.092 4.340 0.000 0.000 0.254 54 R C 1.747 178.098 176.300 0.085 0.000 1.153 54 R CA 1.978 58.160 56.100 0.136 0.000 0.971 54 R CB -0.757 29.593 30.300 0.083 0.000 0.878 54 R HN 0.260 nan 8.270 nan 0.000 0.449 55 Q N -0.154 119.646 119.800 0.001 0.000 2.234 55 Q HA -0.139 4.202 4.340 0.000 0.000 0.206 55 Q C 1.788 177.480 176.000 -0.514 0.000 0.980 55 Q CA 1.610 57.221 55.803 -0.320 0.000 0.869 55 Q CB -0.150 28.248 28.738 -0.565 0.000 0.912 55 Q HN 0.541 nan 8.270 nan 0.000 0.436 56 F N -0.571 119.411 119.950 0.053 0.000 2.694 56 F HA 0.208 4.735 4.527 0.000 0.000 0.292 56 F C 2.319 178.167 175.800 0.079 0.000 1.121 56 F CA -0.362 57.620 58.000 -0.031 0.000 1.352 56 F CB -0.040 38.912 39.000 -0.081 0.000 1.107 56 F HN -0.065 nan 8.300 nan 0.000 0.597 57 R N 1.875 122.646 120.500 0.451 0.000 2.159 57 R HA -0.334 4.006 4.340 0.000 0.000 0.249 57 R C 2.046 178.557 176.300 0.350 0.000 1.136 57 R CA 2.862 59.252 56.100 0.484 0.000 0.951 57 R CB -0.632 29.835 30.300 0.279 0.000 0.876 57 R HN 0.506 nan 8.270 nan 0.000 0.440 58 Q N 0.099 119.997 119.800 0.164 0.000 2.297 58 Q HA -0.185 4.155 4.340 0.000 0.000 0.208 58 Q C 2.208 178.218 176.000 0.017 0.000 0.981 58 Q CA 1.671 57.515 55.803 0.068 0.000 0.876 58 Q CB -0.397 28.353 28.738 0.019 0.000 0.921 58 Q HN 0.539 nan 8.270 nan 0.000 0.446 59 L N -0.353 120.862 121.223 -0.015 0.000 2.023 59 L HA -0.071 4.269 4.340 0.000 0.000 0.205 59 L C 2.154 178.957 176.870 -0.111 0.000 1.073 59 L CA 0.946 55.702 54.840 -0.139 0.000 0.745 59 L CB -0.183 41.700 42.059 -0.293 0.000 0.900 59 L HN 0.388 nan 8.230 nan 0.000 0.435 60 W N 0.848 122.131 121.300 -0.030 0.000 2.352 60 W HA -0.228 4.432 4.660 0.000 0.000 0.322 60 W C 2.385 178.820 176.519 -0.141 0.000 1.208 60 W CA 1.488 58.791 57.345 -0.071 0.000 1.286 60 W CB -0.873 28.559 29.460 -0.047 0.000 1.167 60 W HN 0.323 nan 8.180 nan 0.000 0.469 61 I N -0.539 120.082 120.570 0.084 0.000 3.241 61 I HA 0.098 4.268 4.170 0.000 0.000 0.280 61 I C 2.132 178.102 176.117 -0.246 0.000 1.320 61 I CA 0.958 62.129 61.300 -0.216 0.000 1.413 61 I CB -1.421 36.279 38.000 -0.500 0.000 1.060 61 I HN -0.145 nan 8.210 nan 0.000 0.500 62 A N 3.054 125.801 122.820 -0.123 0.000 1.883 62 A HA -0.200 4.120 4.320 0.000 0.000 0.217 62 A C 2.302 179.813 177.584 -0.122 0.000 1.186 62 A CA 1.929 53.902 52.037 -0.108 0.000 0.624 62 A CB -0.678 18.276 19.000 -0.077 0.000 0.822 62 A HN 0.591 nan 8.150 nan 0.000 0.444 63 R N 0.711 121.129 120.500 -0.136 0.000 2.357 63 R HA -0.044 4.296 4.340 0.000 0.000 0.202 63 R C 0.935 177.111 176.300 -0.207 0.000 1.047 63 R CA 1.348 57.343 56.100 -0.175 0.000 1.034 63 R CB -1.148 29.027 30.300 -0.208 0.000 0.875 63 R HN 0.777 nan 8.270 nan 0.000 0.473 64 I N -2.063 118.398 120.570 -0.182 0.000 3.927 64 I HA 0.331 4.501 4.170 0.000 0.000 0.332 64 I C 0.445 176.506 176.117 -0.092 0.000 1.485 64 I CA -0.353 60.872 61.300 -0.126 0.000 1.131 64 I CB 0.155 38.103 38.000 -0.086 0.000 1.092 64 I HN 0.032 nan 8.210 nan 0.000 0.410 65 N N 0.653 119.299 118.700 -0.090 0.000 2.268 65 N HA 0.190 4.930 4.740 0.000 0.000 0.256 65 N C 1.676 177.169 175.510 -0.029 0.000 1.090 65 N CA 0.439 53.471 53.050 -0.030 0.000 0.806 65 N CB -0.249 38.244 38.487 0.011 0.000 1.644 65 N HN 0.014 nan 8.380 nan 0.000 0.544 66 A N 0.298 123.091 122.820 -0.045 0.000 2.042 66 A HA 0.124 4.444 4.320 0.000 0.000 0.222 66 A C 2.130 179.697 177.584 -0.029 0.000 1.167 66 A CA 2.267 54.282 52.037 -0.037 0.000 0.649 66 A CB -0.792 18.179 19.000 -0.048 0.000 0.809 66 A HN 0.666 nan 8.150 nan 0.000 0.457 67 A N -2.322 120.480 122.820 -0.031 0.000 2.141 67 A HA 0.624 4.944 4.320 0.000 0.000 0.201 67 A C 2.132 179.703 177.584 -0.022 0.000 1.344 67 A CA 1.081 53.105 52.037 -0.021 0.000 0.971 67 A CB -0.551 18.438 19.000 -0.019 0.000 1.035 67 A HN 0.933 nan 8.150 nan 0.000 0.480 68 A N 0.550 123.351 122.820 -0.032 0.000 1.969 68 A HA -0.067 4.253 4.320 0.000 0.000 0.218 68 A C 2.067 179.620 177.584 -0.051 0.000 1.169 68 A CA 1.835 53.839 52.037 -0.056 0.000 0.635 68 A CB -0.402 18.552 19.000 -0.077 0.000 0.810 68 A HN 0.417 nan 8.150 nan 0.000 0.445 69 R N 0.115 120.601 120.500 -0.024 0.000 2.096 69 R HA -0.187 4.153 4.340 0.000 0.000 0.235 69 R C 2.272 178.567 176.300 -0.010 0.000 1.127 69 R CA 2.067 58.162 56.100 -0.008 0.000 0.968 69 R CB -0.527 29.776 30.300 0.005 0.000 0.861 69 R HN 0.711 nan 8.270 nan 0.000 0.440 70 Q N 0.193 119.985 119.800 -0.012 0.000 2.002 70 Q HA -0.181 4.159 4.340 0.000 0.000 0.204 70 Q C 1.039 177.031 176.000 -0.014 0.000 0.988 70 Q CA 2.313 58.110 55.803 -0.010 0.000 0.843 70 Q CB -0.168 28.564 28.738 -0.010 0.000 0.908 70 Q HN 0.449 nan 8.270 nan 0.000 0.420 71 N N -0.623 118.063 118.700 -0.023 0.000 2.609 71 N HA 0.036 4.776 4.740 0.000 0.000 0.190 71 N C 0.649 176.137 175.510 -0.037 0.000 1.157 71 N CA 0.863 53.895 53.050 -0.031 0.000 0.918 71 N CB 0.193 38.653 38.487 -0.045 0.000 0.978 71 N HN 0.559 nan 8.380 nan 0.000 0.448 72 G N 0.194 108.976 108.800 -0.030 0.000 2.205 72 G HA2 -0.245 3.715 3.960 0.000 0.000 0.261 72 G HA3 -0.245 3.715 3.960 0.000 0.000 0.261 72 G C 0.451 175.335 174.900 -0.027 0.000 0.980 72 G CA 0.121 45.210 45.100 -0.017 0.000 0.632 72 G HN 0.298 nan 8.290 nan 0.000 0.533 73 I N 2.505 123.019 120.570 -0.094 0.000 3.702 73 I HA 0.147 4.317 4.170 0.000 0.000 0.305 73 I C 0.983 177.031 176.117 -0.115 0.000 1.346 73 I CA -0.074 61.090 61.300 -0.226 0.000 1.258 73 I CB -1.524 36.181 38.000 -0.491 0.000 1.121 73 I HN 0.156 nan 8.210 nan 0.000 0.437 74 S N 1.592 117.304 115.700 0.020 0.000 3.225 74 S HA -0.189 4.281 4.470 0.000 0.000 0.378 74 S C 1.332 176.056 174.600 0.206 0.000 1.190 74 S CA 0.024 58.286 58.200 0.103 0.000 1.104 74 S CB -0.401 62.849 63.200 0.084 0.000 0.795 74 S HN 0.592 nan 8.310 nan 0.000 0.517 75 Y N 3.764 124.116 120.300 0.086 0.000 2.133 75 Y HA -0.377 4.173 4.550 0.000 0.000 0.279 75 Y C 2.483 178.474 175.900 0.151 0.000 1.209 75 Y CA 2.132 60.314 58.100 0.138 0.000 1.152 75 Y CB -0.290 38.224 38.460 0.089 0.000 0.961 75 Y HN 0.648 nan 8.280 nan 0.000 0.512 76 S N -0.292 115.324 115.700 -0.139 0.000 2.439 76 S HA -0.106 4.364 4.470 0.000 0.000 0.224 76 S C 1.917 176.475 174.600 -0.071 0.000 1.029 76 S CA 0.877 58.929 58.200 -0.247 0.000 0.946 76 S CB -0.336 62.726 63.200 -0.230 0.000 0.797 76 S HN 0.682 nan 8.310 nan 0.000 0.504 77 K N -0.450 119.963 120.400 0.021 0.000 2.155 77 K HA -0.020 4.300 4.320 0.000 0.000 0.203 77 K C 1.799 178.475 176.600 0.126 0.000 1.052 77 K CA 1.131 57.450 56.287 0.054 0.000 0.948 77 K CB -0.610 31.925 32.500 0.059 0.000 0.728 77 K HN 0.369 nan 8.250 nan 0.000 0.448 78 F N 2.061 122.016 119.950 0.008 0.000 2.333 78 F HA 0.037 4.564 4.527 0.000 0.000 0.300 78 F C 1.664 177.472 175.800 0.013 0.000 1.083 78 F CA 0.804 58.820 58.000 0.025 0.000 1.395 78 F CB 0.085 39.123 39.000 0.064 0.000 1.056 78 F HN -0.056 nan 8.300 nan 0.000 0.529 79 I N 0.496 121.058 120.570 -0.013 0.000 2.406 79 I HA -0.267 3.903 4.170 0.000 0.000 0.249 79 I C 1.977 178.010 176.117 -0.140 0.000 1.122 79 I CA 1.102 62.329 61.300 -0.122 0.000 1.431 79 I CB -0.542 37.396 38.000 -0.103 0.000 1.087 79 I HN 0.204 nan 8.210 nan 0.000 0.424 80 N N 1.387 120.028 118.700 -0.099 0.000 2.430 80 N HA -0.136 4.604 4.740 0.000 0.000 0.186 80 N C 1.596 177.040 175.510 -0.110 0.000 1.032 80 N CA 1.669 54.668 53.050 -0.086 0.000 0.893 80 N CB -0.931 37.524 38.487 -0.053 0.000 0.957 80 N HN 0.291 nan 8.380 nan 0.000 0.442 81 G N 0.779 109.479 108.800 -0.166 0.000 2.456 81 G HA2 -0.103 3.857 3.960 0.000 0.000 0.213 81 G HA3 -0.103 3.857 3.960 0.000 0.000 0.213 81 G C 1.315 176.029 174.900 -0.309 0.000 1.215 81 G CA 0.642 45.604 45.100 -0.231 0.000 0.805 81 G HN 0.300 nan 8.290 nan 0.000 0.537 82 L N 0.879 121.811 121.223 -0.486 0.000 1.976 82 L HA -0.128 4.212 4.340 0.000 0.000 0.223 82 L C 2.381 179.138 176.870 -0.188 0.000 1.081 82 L CA 2.544 57.165 54.840 -0.366 0.000 0.784 82 L CB -0.452 41.391 42.059 -0.360 0.000 0.896 82 L HN 0.218 nan 8.230 nan 0.000 0.438 83 K N -0.652 119.659 120.400 -0.147 0.000 2.611 83 K HA -0.088 4.232 4.320 0.000 0.000 0.193 83 K C 1.603 178.156 176.600 -0.078 0.000 1.026 83 K CA 0.232 56.464 56.287 -0.092 0.000 1.063 83 K CB 0.001 32.455 32.500 -0.076 0.000 0.839 83 K HN 0.419 nan 8.250 nan 0.000 0.505 84 K N -0.131 120.216 120.400 -0.088 0.000 2.217 84 K HA -0.033 4.287 4.320 0.000 0.000 0.202 84 K C 0.536 177.102 176.600 -0.057 0.000 1.051 84 K CA 0.579 56.825 56.287 -0.068 0.000 0.952 84 K CB 0.156 32.614 32.500 -0.070 0.000 0.736 84 K HN 0.059 nan 8.250 nan 0.000 0.453 85 A N 1.275 124.057 122.820 -0.064 0.000 2.310 85 A HA 0.172 4.492 4.320 0.000 0.000 0.300 85 A C 0.612 178.172 177.584 -0.040 0.000 1.269 85 A CA -0.303 51.705 52.037 -0.049 0.000 0.909 85 A CB 0.546 19.514 19.000 -0.055 0.000 1.144 85 A HN 0.064 nan 8.150 nan 0.000 0.540 86 S N 1.473 117.154 115.700 -0.031 0.000 2.595 86 S HA -0.085 4.385 4.470 0.000 0.000 0.235 86 S C 1.671 176.259 174.600 -0.021 0.000 0.974 86 S CA 1.254 59.439 58.200 -0.026 0.000 0.942 86 S CB -0.365 62.822 63.200 -0.022 0.000 0.766 86 S HN 1.064 nan 8.310 nan 0.000 0.536 87 V N -1.171 118.731 119.914 -0.021 0.000 3.174 87 V HA 0.254 4.374 4.120 0.000 0.000 0.254 87 V C 0.267 176.352 176.094 -0.015 0.000 1.120 87 V CA 0.271 62.562 62.300 -0.016 0.000 1.114 87 V CB -0.235 31.580 31.823 -0.014 0.000 0.756 87 V HN 0.231 nan 8.190 nan 0.000 0.467 88 E N 1.065 121.252 120.200 -0.021 0.000 2.102 88 E HA 0.577 4.927 4.350 0.000 0.000 0.263 88 E C 0.324 176.914 176.600 -0.017 0.000 0.894 88 E CA 0.083 56.474 56.400 -0.016 0.000 0.746 88 E CB 1.410 31.098 29.700 -0.020 0.000 1.129 88 E HN 0.676 nan 8.360 nan 0.000 0.416 89 I N -1.502 119.064 120.570 -0.007 0.000 4.774 89 I HA 0.322 4.492 4.170 0.000 0.000 0.330 89 I C 0.669 176.788 176.117 0.003 0.000 1.287 89 I CA -0.069 61.227 61.300 -0.008 0.000 1.311 89 I CB 0.716 38.708 38.000 -0.013 0.000 1.315 89 I HN 0.173 nan 8.210 nan 0.000 0.459 90 D N 2.123 122.527 120.400 0.008 0.000 2.615 90 D HA 0.078 4.718 4.640 0.000 0.000 0.236 90 D C 1.980 178.289 176.300 0.015 0.000 1.233 90 D CA -0.138 53.864 54.000 0.002 0.000 0.829 90 D CB 0.276 41.071 40.800 -0.010 0.000 1.024 90 D HN 0.143 nan 8.370 nan 0.000 0.490 91 R N 0.958 121.487 120.500 0.048 0.000 2.261 91 R HA -0.183 4.157 4.340 0.000 0.000 0.236 91 R C 1.443 177.792 176.300 0.081 0.000 1.141 91 R CA 0.971 57.125 56.100 0.089 0.000 1.001 91 R CB -0.560 29.829 30.300 0.148 0.000 0.866 91 R HN 0.221 nan 8.270 nan 0.000 0.468 92 K N 0.137 120.567 120.400 0.049 0.000 2.097 92 K HA -0.072 4.248 4.320 0.000 0.000 0.206 92 K C 1.330 177.882 176.600 -0.081 0.000 1.049 92 K CA 1.425 57.732 56.287 0.033 0.000 0.933 92 K CB 0.169 32.669 32.500 -0.000 0.000 0.717 92 K HN 0.232 nan 8.250 nan 0.000 0.442 93 I N -0.410 120.064 120.570 -0.160 0.000 3.669 93 I HA -0.076 4.094 4.170 0.000 0.000 0.255 93 I C 2.051 178.068 176.117 -0.167 0.000 1.144 93 I CA 0.200 61.311 61.300 -0.315 0.000 1.447 93 I CB -0.918 36.758 38.000 -0.540 0.000 1.622 93 I HN 0.040 nan 8.210 nan 0.000 0.435 94 L N 1.763 122.923 121.223 -0.106 0.000 2.270 94 L HA -0.202 4.138 4.340 0.000 0.000 0.217 94 L C 2.502 179.362 176.870 -0.017 0.000 1.107 94 L CA 1.326 56.138 54.840 -0.046 0.000 0.772 94 L CB -0.609 41.437 42.059 -0.021 0.000 0.902 94 L HN 0.260 nan 8.230 nan 0.000 0.439 95 A N -0.438 122.379 122.820 -0.005 0.000 2.225 95 A HA -0.258 4.062 4.320 0.000 0.000 0.215 95 A C 1.799 179.298 177.584 -0.143 0.000 1.164 95 A CA 1.557 53.590 52.037 -0.007 0.000 0.710 95 A CB -0.601 18.427 19.000 0.047 0.000 0.780 95 A HN 0.469 nan 8.150 nan 0.000 0.473 96 D N -0.477 119.865 120.400 -0.097 0.000 2.280 96 D HA -0.191 4.449 4.640 0.000 0.000 0.206 96 D C 1.372 177.490 176.300 -0.304 0.000 0.988 96 D CA 0.951 54.890 54.000 -0.102 0.000 0.886 96 D CB -0.232 40.630 40.800 0.105 0.000 0.914 96 D HN 0.361 nan 8.370 nan 0.000 0.473 97 I N 0.254 120.610 120.570 -0.356 0.000 2.502 97 I HA -0.221 3.949 4.170 0.000 0.000 0.258 97 I C 2.007 177.680 176.117 -0.741 0.000 1.172 97 I CA 0.952 61.914 61.300 -0.564 0.000 1.430 97 I CB -0.434 37.422 38.000 -0.240 0.000 1.086 97 I HN 0.118 nan 8.210 nan 0.000 0.440 98 A N -0.930 121.375 122.820 -0.858 0.000 2.070 98 A HA -0.147 4.173 4.320 0.000 0.000 0.220 98 A C 2.424 179.690 177.584 -0.531 0.000 1.159 98 A CA 1.538 52.947 52.037 -1.048 0.000 0.656 98 A CB -0.943 17.273 19.000 -1.306 0.000 0.800 98 A HN 0.299 nan 8.150 nan 0.000 0.453 99 V N -0.691 118.961 119.914 -0.437 0.000 3.217 99 V HA -0.028 4.092 4.120 0.000 0.000 0.264 99 V C 1.504 177.553 176.094 -0.074 0.000 1.135 99 V CA 1.879 64.048 62.300 -0.218 0.000 1.142 99 V CB -0.676 31.064 31.823 -0.137 0.000 0.754 99 V HN 0.744 nan 8.190 nan 0.000 0.484 100 F N -2.840 117.072 119.950 -0.063 0.000 2.876 100 F HA 0.467 4.994 4.527 0.000 0.000 0.344 100 F C 1.280 177.080 175.800 0.001 0.000 1.029 100 F CA 0.062 58.047 58.000 -0.025 0.000 1.154 100 F CB -0.231 38.760 39.000 -0.014 0.000 1.040 100 F HN 0.086 nan 8.300 nan 0.000 0.576 101 D N 1.586 121.964 120.400 -0.037 0.000 2.363 101 D HA -0.009 4.631 4.640 0.000 0.000 0.226 101 D C 1.622 178.016 176.300 0.157 0.000 1.020 101 D CA 0.475 54.548 54.000 0.121 0.000 0.892 101 D CB 0.056 40.916 40.800 0.100 0.000 0.900 101 D HN 0.237 nan 8.370 nan 0.000 0.531 102 K N -0.383 120.078 120.400 0.102 0.000 2.097 102 K HA -0.270 4.050 4.320 0.000 0.000 0.223 102 K C 1.979 178.661 176.600 0.137 0.000 1.049 102 K CA 2.220 58.576 56.287 0.115 0.000 0.956 102 K CB -0.777 31.761 32.500 0.064 0.000 0.746 102 K HN 0.260 nan 8.250 nan 0.000 0.461 103 V N -2.672 117.305 119.914 0.105 0.000 3.305 103 V HA 0.042 4.162 4.120 0.000 0.000 0.269 103 V C 1.580 177.718 176.094 0.074 0.000 1.157 103 V CA 1.683 64.030 62.300 0.078 0.000 1.157 103 V CB -0.149 31.712 31.823 0.062 0.000 0.772 103 V HN 0.346 nan 8.190 nan 0.000 0.498 104 A N -1.321 121.557 122.820 0.097 0.000 2.138 104 A HA 0.335 4.655 4.320 0.000 0.000 0.203 104 A C 1.598 179.215 177.584 0.054 0.000 1.286 104 A CA 0.377 52.454 52.037 0.068 0.000 0.929 104 A CB -0.456 18.585 19.000 0.069 0.000 0.975 104 A HN 0.414 nan 8.150 nan 0.000 0.480 105 F N 1.497 121.450 119.950 0.005 0.000 2.154 105 F HA -0.171 4.356 4.527 0.000 0.000 0.301 105 F C 2.396 178.192 175.800 -0.007 0.000 1.087 105 F CA 2.154 60.150 58.000 -0.007 0.000 1.274 105 F CB -0.341 38.642 39.000 -0.028 0.000 1.009 105 F HN 0.224 nan 8.300 nan 0.000 0.485 106 T N -0.853 113.741 114.554 0.067 0.000 3.026 106 T HA -0.165 4.185 4.350 0.000 0.000 0.271 106 T C 1.626 176.297 174.700 -0.048 0.000 1.149 106 T CA 1.157 63.270 62.100 0.022 0.000 1.088 106 T CB -0.447 68.452 68.868 0.051 0.000 0.857 106 T HN 0.366 nan 8.240 nan 0.000 0.551 107 A N -0.296 122.467 122.820 -0.094 0.000 2.229 107 A HA 0.384 4.704 4.320 0.000 0.000 0.211 107 A C 1.773 179.279 177.584 -0.130 0.000 1.193 107 A CA -0.043 51.941 52.037 -0.088 0.000 0.879 107 A CB -0.162 18.803 19.000 -0.058 0.000 0.911 107 A HN 0.445 nan 8.150 nan 0.000 0.492 108 L N 0.512 121.587 121.223 -0.246 0.000 2.263 108 L HA -0.176 4.164 4.340 0.000 0.000 0.216 108 L C 2.538 179.327 176.870 -0.135 0.000 1.111 108 L CA 1.908 56.587 54.840 -0.268 0.000 0.773 108 L CB -0.784 40.923 42.059 -0.588 0.000 0.906 108 L HN 0.424 nan 8.230 nan 0.000 0.439 109 V N -3.984 115.867 119.914 -0.105 0.000 2.913 109 V HA -0.164 3.956 4.120 0.000 0.000 0.260 109 V C 1.962 178.065 176.094 0.016 0.000 1.098 109 V CA 1.227 63.521 62.300 -0.010 0.000 1.121 109 V CB -0.839 30.953 31.823 -0.052 0.000 0.714 109 V HN 0.508 nan 8.190 nan 0.000 0.487 110 E N 0.800 120.992 120.200 -0.014 0.000 2.216 110 E HA -0.127 4.223 4.350 0.000 0.000 0.192 110 E C 2.027 178.630 176.600 0.005 0.000 0.988 110 E CA 0.635 57.033 56.400 -0.003 0.000 0.834 110 E CB -0.157 29.534 29.700 -0.015 0.000 0.772 110 E HN 0.687 nan 8.360 nan 0.000 0.479 111 K N 0.900 121.300 120.400 0.000 0.000 2.081 111 K HA -0.286 4.035 4.320 0.000 0.000 0.222 111 K C 1.363 177.967 176.600 0.005 0.000 1.055 111 K CA 2.216 58.502 56.287 -0.001 0.000 0.954 111 K CB -0.107 32.390 32.500 -0.004 0.000 0.732 111 K HN 0.161 nan 8.250 nan 0.000 0.458 112 A N -1.106 121.724 122.820 0.017 0.000 2.704 112 A HA 0.151 4.471 4.320 0.000 0.000 0.260 112 A C 1.222 178.822 177.584 0.027 0.000 1.144 112 A CA 0.059 52.105 52.037 0.015 0.000 0.985 112 A CB 0.107 19.109 19.000 0.003 0.000 1.256 112 A HN 0.308 nan 8.150 nan 0.000 0.598 113 K N 0.542 120.966 120.400 0.040 0.000 2.189 113 K HA -0.224 4.096 4.320 0.000 0.000 0.207 113 K C 1.655 178.276 176.600 0.034 0.000 1.046 113 K CA 1.829 58.145 56.287 0.049 0.000 0.928 113 K CB -0.169 32.354 32.500 0.039 0.000 0.720 113 K HN 0.499 nan 8.250 nan 0.000 0.458 114 A N -0.749 122.084 122.820 0.022 0.000 2.208 114 A HA 0.201 4.521 4.320 0.000 0.000 0.209 114 A C 1.725 179.317 177.584 0.013 0.000 1.161 114 A CA 1.103 53.150 52.037 0.016 0.000 0.782 114 A CB -0.098 18.909 19.000 0.010 0.000 0.816 114 A HN 0.445 nan 8.150 nan 0.000 0.477 115 A N -1.191 121.636 122.820 0.013 0.000 1.995 115 A HA 0.384 4.704 4.320 0.000 0.000 0.200 115 A C 1.712 179.302 177.584 0.010 0.000 1.566 115 A CA 0.738 52.779 52.037 0.007 0.000 0.895 115 A CB -0.486 18.514 19.000 -0.000 0.000 1.046 115 A HN 0.486 nan 8.150 nan 0.000 0.523 116 L N 0.618 121.850 121.223 0.016 0.000 2.109 116 L HA 0.277 4.617 4.340 0.000 0.000 0.207 116 L C 1.621 178.521 176.870 0.050 0.000 1.086 116 L CA 1.242 56.091 54.840 0.014 0.000 0.760 116 L CB -0.954 41.112 42.059 0.012 0.000 0.910 116 L HN 0.409 nan 8.230 nan 0.000 0.437 117 A N 0.000 122.865 122.820 0.074 0.000 2.254 117 A HA 0.000 4.320 4.320 0.000 0.000 0.244 117 A CA 0.000 52.091 52.037 0.090 0.000 0.836 117 A CB 0.000 19.040 19.000 0.066 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486