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 2fdg_1_A DATA FIRST_RESID 15 DATA SEQUENCE LAAGAVILRR FAFNAAEQLI RDINDVASQS PFRQMVTPGG YTMSVAMTNC DATA SEQUENCE GHLGWTTHRQ GYLYSPIDPQ TNKPWPAMPQ SFHNLCQRAA TAAGYPDFQP DATA SEQUENCE DACLINRYAP GAKLSLHQDK DEPDLRAPIV SVSLGLPAIF QFGGLKRNDP DATA SEQUENCE LKRLLLEHGD VVVWGGESRL FYHGIQPLKA GFHPLTIDCR YNLTFRQAGK 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 15 L HA 0.000 nan 4.340 nan 0.000 0.249 15 L C 0.000 177.108 176.870 0.397 0.000 1.165 15 L CA 0.000 54.986 54.840 0.244 0.000 0.813 15 L CB 0.000 42.161 42.059 0.169 0.000 0.961 16 A N 4.038 127.044 122.820 0.310 0.000 2.547 16 A HA 0.838 5.154 4.320 -0.007 0.000 0.279 16 A C -0.373 177.315 177.584 0.174 0.000 1.088 16 A CA 0.063 52.343 52.037 0.405 0.000 0.796 16 A CB 1.198 20.399 19.000 0.336 0.000 1.308 16 A HN 1.320 nan 8.150 nan 0.000 0.415 17 A N 1.335 124.263 122.820 0.180 0.000 2.545 17 A HA 0.497 4.813 4.320 -0.007 0.000 0.253 17 A C 1.650 179.206 177.584 -0.047 0.000 1.074 17 A CA 1.200 53.273 52.037 0.060 0.000 0.760 17 A CB -0.511 18.546 19.000 0.094 0.000 1.005 17 A HN 2.786 nan 8.150 nan 0.000 0.506 18 G N 1.122 109.895 108.800 -0.046 0.000 2.217 18 G HA2 0.130 4.086 3.960 -0.007 0.000 0.246 18 G HA3 0.130 4.086 3.960 -0.007 0.000 0.246 18 G C 0.566 175.411 174.900 -0.092 0.000 0.990 18 G CA 0.349 45.413 45.100 -0.060 0.000 0.627 18 G HN 2.208 nan 8.290 nan 0.000 0.522 19 A N 0.094 122.834 122.820 -0.132 0.000 2.366 19 A HA 0.700 5.015 4.320 -0.007 0.000 0.272 19 A C 0.108 177.514 177.584 -0.296 0.000 1.135 19 A CA 0.156 52.027 52.037 -0.276 0.000 0.804 19 A CB 1.318 20.115 19.000 -0.337 0.000 1.064 19 A HN 1.111 nan 8.150 nan 0.000 0.499 20 V N 4.763 124.448 119.914 -0.381 0.000 2.304 20 V HA 0.237 4.353 4.120 -0.007 0.000 0.278 20 V C -0.545 175.289 176.094 -0.433 0.000 1.018 20 V CA -0.066 62.040 62.300 -0.324 0.000 0.814 20 V CB 0.670 32.342 31.823 -0.253 0.000 1.021 20 V HN 0.706 nan 8.190 nan 0.000 0.440 21 I N 6.199 126.545 120.570 -0.374 0.000 2.312 21 I HA 0.313 4.479 4.170 -0.007 0.000 0.291 21 I C 0.013 175.974 176.117 -0.260 0.000 1.031 21 I CA 0.255 61.335 61.300 -0.367 0.000 1.293 21 I CB 0.781 38.601 38.000 -0.300 0.000 1.403 21 I HN 0.396 nan 8.210 nan 0.000 0.484 22 L N 7.305 128.366 121.223 -0.270 0.000 2.506 22 L HA 0.448 4.784 4.340 -0.007 0.000 0.247 22 L C 0.204 177.037 176.870 -0.062 0.000 1.141 22 L CA -0.531 54.200 54.840 -0.181 0.000 0.973 22 L CB 0.029 41.868 42.059 -0.367 0.000 1.319 22 L HN 0.537 nan 8.230 nan 0.000 0.455 23 R N 2.349 122.820 120.500 -0.047 0.000 2.522 23 R HA 0.173 4.509 4.340 -0.007 0.000 0.284 23 R C 0.451 176.773 176.300 0.037 0.000 1.032 23 R CA -0.116 55.976 56.100 -0.014 0.000 1.049 23 R CB 0.226 30.511 30.300 -0.025 0.000 0.956 23 R HN 0.437 nan 8.270 nan 0.000 0.422 24 R N 1.054 121.582 120.500 0.047 0.000 3.953 24 R HA -0.273 4.063 4.340 -0.007 0.000 0.340 24 R C 0.685 177.051 176.300 0.109 0.000 1.195 24 R CA 0.897 57.035 56.100 0.064 0.000 0.929 24 R CB -1.892 28.398 30.300 -0.016 0.000 1.402 24 R HN 0.616 nan 8.270 nan 0.000 0.540 25 F N 0.960 120.892 119.950 -0.029 0.000 2.216 25 F HA -0.068 4.455 4.527 -0.008 0.000 0.300 25 F C 2.083 177.877 175.800 -0.011 0.000 1.085 25 F CA 1.908 59.890 58.000 -0.029 0.000 1.326 25 F CB 0.118 39.078 39.000 -0.066 0.000 1.027 25 F HN 0.185 nan 8.300 nan 0.000 0.497 26 A N -1.210 121.659 122.820 0.080 0.000 2.415 26 A HA 0.102 4.417 4.320 -0.007 0.000 0.248 26 A C 1.456 178.997 177.584 -0.071 0.000 1.299 26 A CA -0.366 51.660 52.037 -0.018 0.000 0.899 26 A CB -1.491 17.515 19.000 0.010 0.000 0.997 26 A HN 0.465 nan 8.150 nan 0.000 0.506 27 F N 1.302 121.152 119.950 -0.166 0.000 2.134 27 F HA -0.205 4.318 4.527 -0.007 0.000 0.299 27 F C 1.817 177.575 175.800 -0.071 0.000 1.097 27 F CA 2.345 60.259 58.000 -0.143 0.000 1.264 27 F CB -0.293 38.660 39.000 -0.077 0.000 1.001 27 F HN 0.411 nan 8.300 nan 0.000 0.479 28 N N -0.242 118.432 118.700 -0.044 0.000 2.188 28 N HA -0.092 4.643 4.740 -0.007 0.000 0.184 28 N C 1.748 177.185 175.510 -0.122 0.000 1.018 28 N CA 0.870 53.865 53.050 -0.090 0.000 0.858 28 N CB -0.309 38.156 38.487 -0.036 0.000 0.989 28 N HN 0.325 nan 8.380 nan 0.000 0.426 29 A N 0.824 123.579 122.820 -0.108 0.000 2.169 29 A HA 0.315 4.631 4.320 -0.007 0.000 0.212 29 A C 2.197 179.745 177.584 -0.060 0.000 1.153 29 A CA 0.733 52.731 52.037 -0.065 0.000 0.756 29 A CB -0.389 18.585 19.000 -0.044 0.000 0.813 29 A HN 0.290 nan 8.150 nan 0.000 0.471 30 A N 0.604 123.354 122.820 -0.117 0.000 1.896 30 A HA -0.284 4.031 4.320 -0.007 0.000 0.220 30 A C 1.929 179.520 177.584 0.011 0.000 1.206 30 A CA 1.946 53.940 52.037 -0.072 0.000 0.647 30 A CB -0.588 18.332 19.000 -0.134 0.000 0.828 30 A HN 0.614 nan 8.150 nan 0.000 0.455 31 E N -1.480 118.711 120.200 -0.015 0.000 2.077 31 E HA -0.250 4.096 4.350 -0.007 0.000 0.193 31 E C 2.299 178.920 176.600 0.035 0.000 0.989 31 E CA 1.487 57.896 56.400 0.016 0.000 0.800 31 E CB -0.155 29.539 29.700 -0.009 0.000 0.746 31 E HN 0.678 nan 8.360 nan 0.000 0.452 32 Q N 0.647 120.465 119.800 0.031 0.000 2.119 32 Q HA -0.117 4.219 4.340 -0.007 0.000 0.201 32 Q C 1.961 178.023 176.000 0.102 0.000 0.972 32 Q CA 0.860 56.697 55.803 0.056 0.000 0.847 32 Q CB -0.107 28.661 28.738 0.051 0.000 0.903 32 Q HN 0.130 nan 8.270 nan 0.000 0.433 33 L N -0.129 121.159 121.223 0.108 0.000 2.046 33 L HA -0.079 4.256 4.340 -0.007 0.000 0.208 33 L C 2.108 179.071 176.870 0.156 0.000 1.077 33 L CA 1.504 56.448 54.840 0.174 0.000 0.747 33 L CB -0.784 41.298 42.059 0.039 0.000 0.896 33 L HN 0.304 nan 8.230 nan 0.000 0.432 34 I N -1.278 119.337 120.570 0.076 0.000 2.315 34 I HA -0.270 3.896 4.170 -0.007 0.000 0.248 34 I C 2.549 178.685 176.117 0.031 0.000 1.117 34 I CA 0.846 62.163 61.300 0.027 0.000 1.404 34 I CB -0.222 37.827 38.000 0.081 0.000 1.071 34 I HN 0.201 nan 8.210 nan 0.000 0.419 35 R N 0.476 121.008 120.500 0.055 0.000 2.092 35 R HA -0.147 4.189 4.340 -0.007 0.000 0.231 35 R C 1.694 178.013 176.300 0.031 0.000 1.119 35 R CA 1.383 57.509 56.100 0.043 0.000 0.970 35 R CB -0.268 30.057 30.300 0.042 0.000 0.864 35 R HN 0.339 nan 8.270 nan 0.000 0.440 36 D N 0.378 120.813 120.400 0.058 0.000 2.269 36 D HA -0.050 4.586 4.640 -0.007 0.000 0.208 36 D C 1.818 178.098 176.300 -0.033 0.000 0.963 36 D CA 0.829 54.834 54.000 0.008 0.000 0.864 36 D CB 0.096 40.921 40.800 0.042 0.000 0.936 36 D HN 0.231 nan 8.370 nan 0.000 0.505 37 I N 1.098 121.698 120.570 0.051 0.000 2.286 37 I HA -0.207 3.959 4.170 -0.007 0.000 0.245 37 I C 1.951 178.052 176.117 -0.027 0.000 1.104 37 I CA 0.638 61.942 61.300 0.005 0.000 1.397 37 I CB -0.086 37.818 38.000 -0.160 0.000 1.072 37 I HN -0.094 nan 8.210 nan 0.000 0.417 38 N N 0.534 119.233 118.700 -0.002 0.000 2.223 38 N HA -0.217 4.519 4.740 -0.007 0.000 0.185 38 N C 1.510 177.024 175.510 0.006 0.000 1.016 38 N CA 1.251 54.324 53.050 0.039 0.000 0.863 38 N CB -0.386 38.134 38.487 0.055 0.000 0.983 38 N HN 0.429 nan 8.380 nan 0.000 0.429 39 D N 0.566 120.951 120.400 -0.026 0.000 2.123 39 D HA -0.057 4.578 4.640 -0.007 0.000 0.200 39 D C 1.796 178.050 176.300 -0.076 0.000 0.976 39 D CA 0.595 54.567 54.000 -0.046 0.000 0.831 39 D CB 0.440 41.204 40.800 -0.060 0.000 0.974 39 D HN -0.051 nan 8.370 nan 0.000 0.469 40 V N 1.541 121.384 119.914 -0.118 0.000 2.358 40 V HA -0.201 3.915 4.120 -0.007 0.000 0.246 40 V C 2.662 178.678 176.094 -0.131 0.000 1.047 40 V CA 1.716 63.928 62.300 -0.147 0.000 1.035 40 V CB -0.697 30.999 31.823 -0.213 0.000 0.658 40 V HN 0.226 nan 8.190 nan 0.000 0.452 41 A N 0.567 123.302 122.820 -0.142 0.000 2.070 41 A HA -0.176 4.139 4.320 -0.007 0.000 0.220 41 A C 2.470 180.028 177.584 -0.042 0.000 1.159 41 A CA 1.948 53.901 52.037 -0.140 0.000 0.656 41 A CB -0.567 18.415 19.000 -0.029 0.000 0.800 41 A HN 0.696 nan 8.150 nan 0.000 0.453 42 S N -1.259 114.426 115.700 -0.025 0.000 2.461 42 S HA -0.130 4.336 4.470 -0.007 0.000 0.228 42 S C 1.909 176.495 174.600 -0.022 0.000 1.005 42 S CA 1.145 59.340 58.200 -0.008 0.000 0.942 42 S CB -0.150 63.048 63.200 -0.003 0.000 0.776 42 S HN 0.702 nan 8.310 nan 0.000 0.514 43 Q N 0.421 120.198 119.800 -0.039 0.000 2.304 43 Q HA 0.276 4.612 4.340 -0.007 0.000 0.204 43 Q C -0.175 175.795 176.000 -0.050 0.000 0.936 43 Q CA 0.468 56.246 55.803 -0.043 0.000 0.878 43 Q CB 0.522 29.233 28.738 -0.045 0.000 0.983 43 Q HN 0.464 nan 8.270 nan 0.000 0.516 44 S N 2.289 117.962 115.700 -0.044 0.000 2.622 44 S HA 0.436 4.901 4.470 -0.007 0.000 0.283 44 S C -2.591 171.974 174.600 -0.058 0.000 1.197 44 S CA -1.176 57.008 58.200 -0.027 0.000 1.146 44 S CB 1.654 64.914 63.200 0.100 0.000 1.007 44 S HN 0.165 nan 8.310 nan 0.000 0.478 45 P HA 0.139 nan 4.420 nan 0.000 0.270 45 P C -0.500 176.798 177.300 -0.003 0.000 1.223 45 P CA -0.231 62.864 63.100 -0.009 0.000 0.785 45 P CB 0.322 32.051 31.700 0.048 0.000 0.923 46 F N 2.339 122.347 119.950 0.095 0.000 2.495 46 F HA 0.196 4.719 4.527 -0.006 0.000 0.365 46 F C 1.584 177.433 175.800 0.082 0.000 1.090 46 F CA 0.551 58.611 58.000 0.100 0.000 1.235 46 F CB 0.451 39.512 39.000 0.101 0.000 1.119 46 F HN 0.169 nan 8.300 nan 0.000 0.562 47 R N 3.830 124.498 120.500 0.279 0.000 2.725 47 R HA 0.328 4.663 4.340 -0.007 0.000 0.277 47 R C -1.679 174.720 176.300 0.164 0.000 0.987 47 R CA -0.973 55.236 56.100 0.181 0.000 0.901 47 R CB 1.047 31.425 30.300 0.131 0.000 1.207 47 R HN 0.669 nan 8.270 nan 0.000 0.463 48 Q N 3.319 123.189 119.800 0.116 0.000 2.423 48 Q HA 0.285 4.621 4.340 -0.007 0.000 0.235 48 Q C -0.125 175.931 176.000 0.094 0.000 1.100 48 Q CA -0.095 55.764 55.803 0.092 0.000 0.908 48 Q CB 0.970 29.747 28.738 0.065 0.000 1.312 48 Q HN 0.441 nan 8.270 nan 0.000 0.497 49 M N 1.688 121.357 119.600 0.115 0.000 2.250 49 M HA 0.029 4.504 4.480 -0.007 0.000 0.337 49 M C -0.231 176.129 176.300 0.100 0.000 1.161 49 M CA 0.103 55.469 55.300 0.109 0.000 1.088 49 M CB 0.493 33.174 32.600 0.135 0.000 1.639 49 M HN 0.219 nan 8.290 nan 0.000 0.447 50 V N 2.939 122.899 119.914 0.077 0.000 2.385 50 V HA 0.103 4.219 4.120 -0.007 0.000 0.269 50 V C 0.628 176.777 176.094 0.091 0.000 1.043 50 V CA -0.386 61.956 62.300 0.071 0.000 0.906 50 V CB 1.096 32.936 31.823 0.029 0.000 0.995 50 V HN 0.850 nan 8.190 nan 0.000 0.467 51 T N 7.145 121.783 114.554 0.140 0.000 2.900 51 T HA 0.145 4.490 4.350 -0.007 0.000 0.307 51 T C -1.279 173.472 174.700 0.084 0.000 1.065 51 T CA -0.942 61.266 62.100 0.180 0.000 1.105 51 T CB 1.127 70.137 68.868 0.237 0.000 0.979 51 T HN 0.531 nan 8.240 nan 0.000 0.544 52 P HA -0.030 nan 4.420 nan 0.000 0.218 52 P C 1.189 178.477 177.300 -0.020 0.000 1.146 52 P CA 0.819 63.874 63.100 -0.075 0.000 0.820 52 P CB -0.009 31.578 31.700 -0.189 0.000 0.778 53 G N -2.028 106.809 108.800 0.062 0.000 2.920 53 G HA2 0.241 4.197 3.960 -0.007 0.000 0.208 53 G HA3 0.241 4.197 3.960 -0.007 0.000 0.208 53 G C 1.062 176.030 174.900 0.113 0.000 1.159 53 G CA 0.452 45.629 45.100 0.128 0.000 0.784 53 G HN 0.411 nan 8.290 nan 0.000 0.535 54 G N -1.600 107.223 108.800 0.038 0.000 2.144 54 G HA2 -0.244 3.712 3.960 -0.007 0.000 0.218 54 G HA3 -0.244 3.712 3.960 -0.007 0.000 0.218 54 G C -0.130 174.612 174.900 -0.265 0.000 0.988 54 G CA -0.119 44.903 45.100 -0.130 0.000 0.659 54 G HN 0.383 nan 8.290 nan 0.000 0.522 55 Y N 1.397 121.709 120.300 0.021 0.000 2.331 55 Y HA 0.570 5.116 4.550 -0.007 0.000 0.338 55 Y C 1.051 176.973 175.900 0.037 0.000 0.992 55 Y CA -0.396 57.720 58.100 0.027 0.000 1.121 55 Y CB 1.592 40.069 38.460 0.029 0.000 1.184 55 Y HN 0.056 nan 8.280 nan 0.000 0.469 56 T N 5.102 119.742 114.554 0.143 0.000 2.870 56 T HA 0.244 4.590 4.350 -0.007 0.000 0.300 56 T C 0.330 175.100 174.700 0.117 0.000 0.989 56 T CA -0.412 61.752 62.100 0.106 0.000 1.139 56 T CB 0.153 69.060 68.868 0.066 0.000 0.920 56 T HN 0.463 nan 8.240 nan 0.000 0.537 57 M N 2.344 122.004 119.600 0.100 0.000 2.243 57 M HA 0.115 4.590 4.480 -0.007 0.000 0.341 57 M C 1.816 178.142 176.300 0.044 0.000 1.130 57 M CA -0.338 55.006 55.300 0.073 0.000 1.162 57 M CB 0.865 33.506 32.600 0.069 0.000 1.497 57 M HN 0.833 nan 8.290 nan 0.000 0.456 58 S N 0.734 116.449 115.700 0.025 0.000 2.436 58 S HA 0.047 4.513 4.470 -0.007 0.000 0.228 58 S C 0.562 175.138 174.600 -0.040 0.000 1.014 58 S CA -0.112 58.094 58.200 0.010 0.000 0.950 58 S CB -0.251 62.963 63.200 0.024 0.000 0.784 58 S HN 0.530 nan 8.310 nan 0.000 0.504 59 V N 2.684 122.544 119.914 -0.090 0.000 2.488 59 V HA 0.641 4.756 4.120 -0.007 0.000 0.277 59 V C 0.615 176.633 176.094 -0.126 0.000 1.046 59 V CA -0.533 61.623 62.300 -0.241 0.000 0.986 59 V CB 0.365 31.944 31.823 -0.407 0.000 0.989 59 V HN 0.570 nan 8.190 nan 0.000 0.475 60 A N 7.070 129.816 122.820 -0.123 0.000 2.363 60 A HA 0.820 5.136 4.320 -0.007 0.000 0.270 60 A C -0.224 177.482 177.584 0.203 0.000 1.121 60 A CA -0.311 51.756 52.037 0.050 0.000 0.800 60 A CB 0.370 19.382 19.000 0.021 0.000 1.052 60 A HN 0.849 nan 8.150 nan 0.000 0.493 61 M N 0.895 120.685 119.600 0.316 0.000 2.658 61 M HA 0.677 5.152 4.480 -0.007 0.000 0.295 61 M C -0.142 176.301 176.300 0.238 0.000 1.248 61 M CA -0.350 55.142 55.300 0.320 0.000 0.843 61 M CB 2.805 35.526 32.600 0.200 0.000 1.749 61 M HN 0.791 nan 8.290 nan 0.000 0.464 62 T N -0.142 114.446 114.554 0.057 0.000 2.700 62 T HA 0.493 4.839 4.350 -0.007 0.000 0.307 62 T C -2.072 172.495 174.700 -0.222 0.000 1.580 62 T CA -0.818 61.242 62.100 -0.067 0.000 0.992 62 T CB 1.555 70.226 68.868 -0.328 0.000 1.577 62 T HN 0.811 nan 8.240 nan 0.000 0.496 63 N N -0.466 118.016 118.700 -0.363 0.000 2.647 63 N HA 0.721 5.456 4.740 -0.007 0.000 0.266 63 N C -1.345 174.023 175.510 -0.236 0.000 1.373 63 N CA -0.534 52.208 53.050 -0.514 0.000 0.807 63 N CB 2.000 39.764 38.487 -1.204 0.000 1.513 63 N HN 0.973 nan 8.380 nan 0.000 0.505 64 C N -1.573 117.590 119.300 -0.228 0.000 2.985 64 C HA 0.981 5.437 4.460 -0.007 0.000 0.314 64 C C 0.418 175.323 174.990 -0.143 0.000 1.215 64 C CA -0.199 58.736 59.018 -0.140 0.000 1.414 64 C CB 0.829 28.428 27.740 -0.235 0.000 1.842 64 C HN 1.054 nan 8.230 nan 0.000 0.477 65 G N 1.605 110.339 108.800 -0.110 0.000 2.343 65 G HA2 0.102 4.058 3.960 -0.007 0.000 0.562 65 G HA3 0.102 4.058 3.960 -0.007 0.000 0.562 65 G C -0.405 174.436 174.900 -0.099 0.000 1.269 65 G CA 0.199 45.223 45.100 -0.126 0.000 1.011 65 G HN 1.046 nan 8.290 nan 0.000 0.498 66 H N -0.662 118.448 119.070 0.067 0.000 2.395 66 H HA 0.362 4.913 4.556 -0.007 0.000 0.299 66 H C 1.383 176.798 175.328 0.145 0.000 1.070 66 H CA 1.459 57.565 56.048 0.096 0.000 1.356 66 H CB 0.057 29.854 29.762 0.059 0.000 1.401 66 H HN 0.324 nan 8.280 nan 0.000 0.524 67 L N -0.306 121.040 121.223 0.204 0.000 2.319 67 L HA 0.636 4.971 4.340 -0.007 0.000 0.267 67 L C 0.151 177.033 176.870 0.020 0.000 1.011 67 L CA -0.929 54.025 54.840 0.190 0.000 0.818 67 L CB 2.329 44.460 42.059 0.120 0.000 1.316 67 L HN 0.181 nan 8.230 nan 0.000 0.432 68 G N -0.118 108.681 108.800 -0.001 0.000 2.731 68 G HA2 0.333 4.289 3.960 -0.007 0.000 0.298 68 G HA3 0.333 4.289 3.960 -0.007 0.000 0.298 68 G C -2.345 172.477 174.900 -0.130 0.000 1.424 68 G CA -0.478 44.301 45.100 -0.536 0.000 1.029 68 G HN 0.545 nan 8.290 nan 0.000 0.518 69 W N 2.140 123.218 121.300 -0.370 0.000 2.216 69 W HA 0.593 5.249 4.660 -0.007 0.000 0.326 69 W C 0.299 176.678 176.519 -0.234 0.000 1.319 69 W CA 0.666 57.713 57.345 -0.497 0.000 1.213 69 W CB 1.441 30.568 29.460 -0.556 0.000 1.171 69 W HN 0.613 nan 8.180 nan 0.000 0.557 70 T N 3.479 117.522 114.554 -0.852 0.000 2.802 70 T HA 0.409 4.754 4.350 -0.007 0.000 0.311 70 T C -0.547 173.622 174.700 -0.885 0.000 1.405 70 T CA -0.468 61.248 62.100 -0.639 0.000 1.016 70 T CB 0.672 69.514 68.868 -0.043 0.000 1.352 70 T HN 0.417 nan 8.240 nan 0.000 0.498 71 T N 0.554 114.826 114.554 -0.471 0.000 2.907 71 T HA 0.790 5.135 4.350 -0.007 0.000 0.284 71 T C -0.204 174.494 174.700 -0.004 0.000 1.004 71 T CA -0.382 61.616 62.100 -0.171 0.000 1.063 71 T CB 0.976 69.841 68.868 -0.006 0.000 0.992 71 T HN 0.981 nan 8.240 nan 0.000 0.483 72 H N -0.005 118.987 119.070 -0.131 0.000 3.038 72 H HA 0.583 5.134 4.556 -0.008 0.000 0.289 72 H C 1.137 176.408 175.328 -0.095 0.000 1.510 72 H CA -1.248 54.742 56.048 -0.098 0.000 1.227 72 H CB 1.023 30.732 29.762 -0.089 0.000 1.880 72 H HN 0.394 nan 8.280 nan 0.000 0.594 73 R N -0.668 119.561 120.500 -0.452 0.000 2.070 73 R HA -0.078 4.257 4.340 -0.007 0.000 0.233 73 R C 1.381 177.352 176.300 -0.548 0.000 1.137 73 R CA 1.748 57.598 56.100 -0.417 0.000 0.945 73 R CB -0.150 29.997 30.300 -0.254 0.000 0.845 73 R HN 0.614 nan 8.270 nan 0.000 0.430 74 Q N 0.001 119.247 119.800 -0.925 0.000 2.365 74 Q HA 0.178 4.514 4.340 -0.007 0.000 0.203 74 Q C 0.595 176.391 176.000 -0.339 0.000 0.929 74 Q CA 0.645 56.150 55.803 -0.497 0.000 0.948 74 Q CB 1.469 30.056 28.738 -0.252 0.000 1.043 74 Q HN 0.508 nan 8.270 nan 0.000 0.505 75 G N -0.130 108.421 108.800 -0.415 0.000 2.292 75 G HA2 -0.035 3.921 3.960 -0.007 0.000 0.194 75 G HA3 -0.035 3.921 3.960 -0.007 0.000 0.194 75 G C -1.842 172.923 174.900 -0.224 0.000 1.329 75 G CA -0.922 43.972 45.100 -0.343 0.000 1.100 75 G HN 0.051 nan 8.290 nan 0.000 0.470 76 Y N 0.426 120.775 120.300 0.081 0.000 2.429 76 Y HA 0.837 5.382 4.550 -0.008 0.000 0.342 76 Y C 0.390 176.201 175.900 -0.147 0.000 1.004 76 Y CA -0.886 57.146 58.100 -0.113 0.000 1.075 76 Y CB 1.842 40.327 38.460 0.043 0.000 1.214 76 Y HN 0.891 nan 8.280 nan 0.000 0.455 77 L N -0.832 120.245 121.223 -0.245 0.000 2.720 77 L HA 0.649 4.985 4.340 -0.007 0.000 0.261 77 L C -2.107 174.564 176.870 -0.330 0.000 1.046 77 L CA -1.826 52.890 54.840 -0.206 0.000 0.886 77 L CB 1.118 43.045 42.059 -0.219 0.000 1.493 77 L HN 0.420 nan 8.230 nan 0.000 0.407 78 Y N -0.098 120.194 120.300 -0.014 0.000 2.330 78 Y HA 0.753 5.298 4.550 -0.008 0.000 0.336 78 Y C 0.486 176.416 175.900 0.051 0.000 1.036 78 Y CA 0.154 58.279 58.100 0.043 0.000 1.125 78 Y CB 2.116 40.628 38.460 0.087 0.000 1.194 78 Y HN 0.796 nan 8.280 nan 0.000 0.469 79 S N 4.106 119.985 115.700 0.298 0.000 2.541 79 S HA 0.413 4.878 4.470 -0.007 0.000 0.280 79 S C -2.258 172.589 174.600 0.413 0.000 1.112 79 S CA -1.885 56.475 58.200 0.267 0.000 0.925 79 S CB 1.627 64.940 63.200 0.187 0.000 1.067 79 S HN 0.449 nan 8.310 nan 0.000 0.479 80 P HA 0.190 nan 4.420 nan 0.000 0.241 80 P C -0.171 177.223 177.300 0.157 0.000 1.191 80 P CA 0.274 63.539 63.100 0.275 0.000 0.771 80 P CB 0.054 31.849 31.700 0.159 0.000 0.929 81 I N 0.627 121.199 120.570 0.003 0.000 2.530 81 I HA 0.274 4.440 4.170 -0.007 0.000 0.297 81 I C 0.200 175.931 176.117 -0.643 0.000 1.011 81 I CA -1.471 59.656 61.300 -0.289 0.000 1.107 81 I CB 1.491 39.391 38.000 -0.166 0.000 1.285 81 I HN -0.198 nan 8.210 nan 0.000 0.436 82 D N 8.303 128.035 120.400 -1.112 0.000 2.336 82 D HA 0.184 4.820 4.640 -0.007 0.000 0.249 82 D C -1.583 174.363 176.300 -0.590 0.000 1.213 82 D CA -1.926 51.218 54.000 -1.426 0.000 0.870 82 D CB 1.644 41.594 40.800 -1.417 0.000 1.076 82 D HN 0.232 nan 8.370 nan 0.000 0.483 83 P HA -0.146 nan 4.420 nan 0.000 0.230 83 P C 1.052 178.269 177.300 -0.139 0.000 1.158 83 P CA 0.854 63.851 63.100 -0.171 0.000 0.769 83 P CB 0.532 32.186 31.700 -0.076 0.000 0.807 84 Q N 0.545 120.247 119.800 -0.163 0.000 2.107 84 Q HA -0.051 4.285 4.340 -0.007 0.000 0.195 84 Q C 2.078 178.006 176.000 -0.120 0.000 0.964 84 Q CA 1.935 57.675 55.803 -0.105 0.000 0.833 84 Q CB -0.246 28.454 28.738 -0.064 0.000 0.910 84 Q HN 0.220 nan 8.270 nan 0.000 0.465 85 T N -2.705 111.744 114.554 -0.175 0.000 3.043 85 T HA 0.086 4.432 4.350 -0.007 0.000 0.263 85 T C 0.358 174.965 174.700 -0.156 0.000 1.094 85 T CA 0.783 62.792 62.100 -0.153 0.000 1.127 85 T CB -0.244 68.520 68.868 -0.172 0.000 0.905 85 T HN 0.598 nan 8.240 nan 0.000 0.490 86 N N 0.123 118.706 118.700 -0.196 0.000 2.800 86 N HA -0.148 4.587 4.740 -0.007 0.000 0.250 86 N C -0.428 174.979 175.510 -0.171 0.000 1.078 86 N CA 0.917 53.865 53.050 -0.170 0.000 0.804 86 N CB -1.116 37.304 38.487 -0.111 0.000 1.135 86 N HN 0.538 nan 8.380 nan 0.000 0.565 87 K N 0.260 120.532 120.400 -0.214 0.000 2.185 87 K HA 0.477 4.792 4.320 -0.007 0.000 0.240 87 K C -2.407 174.034 176.600 -0.264 0.000 0.983 87 K CA -1.943 54.232 56.287 -0.185 0.000 0.873 87 K CB 1.399 33.809 32.500 -0.151 0.000 1.118 87 K HN -0.151 nan 8.250 nan 0.000 0.441 88 P HA 0.029 nan 4.420 nan 0.000 0.274 88 P C -0.872 176.326 177.300 -0.170 0.000 1.246 88 P CA -0.282 62.710 63.100 -0.179 0.000 0.795 88 P CB 0.391 32.066 31.700 -0.043 0.000 1.006 89 W N 0.645 121.922 121.300 -0.039 0.000 2.158 89 W HA 0.207 4.866 4.660 -0.002 0.000 0.339 89 W C -1.712 174.754 176.519 -0.089 0.000 1.294 89 W CA -1.386 55.923 57.345 -0.060 0.000 1.231 89 W CB -1.253 28.182 29.460 -0.041 0.000 1.143 89 W HN 0.323 nan 8.180 nan 0.000 0.571 90 P HA 0.079 nan 4.420 nan 0.000 0.270 90 P C -0.439 176.834 177.300 -0.045 0.000 1.223 90 P CA -0.154 62.947 63.100 0.002 0.000 0.785 90 P CB 0.409 32.080 31.700 -0.048 0.000 0.923 91 A N 2.724 125.492 122.820 -0.087 0.000 2.445 91 A HA 0.190 4.505 4.320 -0.007 0.000 0.242 91 A C 0.414 177.895 177.584 -0.172 0.000 1.075 91 A CA -0.230 51.731 52.037 -0.126 0.000 0.777 91 A CB -0.461 18.485 19.000 -0.089 0.000 1.013 91 A HN 0.614 nan 8.150 nan 0.000 0.493 92 M N 2.847 122.338 119.600 -0.182 0.000 2.268 92 M HA 0.174 4.650 4.480 -0.007 0.000 0.349 92 M C -2.127 174.039 176.300 -0.223 0.000 1.485 92 M CA -1.468 53.667 55.300 -0.273 0.000 1.094 92 M CB 0.293 32.681 32.600 -0.354 0.000 1.843 92 M HN 0.369 nan 8.290 nan 0.000 0.460 93 P HA -0.013 nan 4.420 nan 0.000 0.268 93 P C -0.263 177.066 177.300 0.047 0.000 1.208 93 P CA -0.028 62.943 63.100 -0.215 0.000 0.777 93 P CB 0.572 32.012 31.700 -0.433 0.000 0.875 94 Q N 1.881 121.744 119.800 0.105 0.000 2.124 94 Q HA -0.175 4.161 4.340 -0.007 0.000 0.202 94 Q C 1.937 178.058 176.000 0.202 0.000 0.977 94 Q CA 2.359 58.267 55.803 0.174 0.000 0.850 94 Q CB -0.860 27.937 28.738 0.100 0.000 0.901 94 Q HN 0.567 nan 8.270 nan 0.000 0.429 95 S N -1.074 114.744 115.700 0.198 0.000 2.399 95 S HA -0.129 4.337 4.470 -0.007 0.000 0.231 95 S C 1.734 176.534 174.600 0.334 0.000 1.022 95 S CA 0.959 59.297 58.200 0.230 0.000 0.983 95 S CB -0.600 62.738 63.200 0.229 0.000 0.803 95 S HN 0.319 nan 8.310 nan 0.000 0.480 96 F N 1.891 121.906 119.950 0.109 0.000 2.084 96 F HA 0.121 4.644 4.527 -0.006 0.000 0.296 96 F C 2.609 178.432 175.800 0.038 0.000 1.111 96 F CA 1.099 59.219 58.000 0.199 0.000 1.224 96 F CB -1.271 37.881 39.000 0.254 0.000 0.991 96 F HN 0.290 nan 8.300 nan 0.000 0.471 97 H N -0.483 118.747 119.070 0.266 0.000 2.319 97 H HA -0.161 4.390 4.556 -0.008 0.000 0.299 97 H C 2.032 177.355 175.328 -0.008 0.000 1.092 97 H CA 1.581 57.675 56.048 0.077 0.000 1.302 97 H CB -0.066 29.744 29.762 0.080 0.000 1.373 97 H HN 0.095 nan 8.280 nan 0.000 0.497 98 N N 0.336 119.137 118.700 0.169 0.000 2.120 98 N HA -0.131 4.605 4.740 -0.007 0.000 0.188 98 N C 1.914 177.452 175.510 0.046 0.000 1.024 98 N CA 0.724 53.827 53.050 0.087 0.000 0.852 98 N CB -0.399 38.137 38.487 0.082 0.000 1.003 98 N HN 0.240 nan 8.380 nan 0.000 0.424 99 L N 0.411 121.648 121.223 0.023 0.000 2.056 99 L HA -0.027 4.308 4.340 -0.007 0.000 0.207 99 L C 2.498 179.327 176.870 -0.067 0.000 1.078 99 L CA 1.406 56.252 54.840 0.011 0.000 0.749 99 L CB -0.875 41.183 42.059 -0.001 0.000 0.901 99 L HN 0.226 nan 8.230 nan 0.000 0.433 100 C N -0.653 118.458 119.300 -0.316 0.000 2.425 100 C HA -0.156 4.300 4.460 -0.007 0.000 0.277 100 C C 2.848 177.755 174.990 -0.139 0.000 1.280 100 C CA 1.172 59.905 59.018 -0.475 0.000 1.744 100 C CB -0.654 26.439 27.740 -1.078 0.000 1.989 100 C HN 0.738 nan 8.230 nan 0.000 0.491 101 Q N 0.460 120.231 119.800 -0.048 0.000 2.079 101 Q HA -0.083 4.253 4.340 -0.007 0.000 0.200 101 Q C 2.472 178.499 176.000 0.045 0.000 0.974 101 Q CA 1.764 57.586 55.803 0.032 0.000 0.840 101 Q CB -0.271 28.490 28.738 0.039 0.000 0.898 101 Q HN 0.636 nan 8.270 nan 0.000 0.430 102 R N -0.745 119.800 120.500 0.075 0.000 2.075 102 R HA -0.039 4.296 4.340 -0.007 0.000 0.232 102 R C 2.208 178.573 176.300 0.108 0.000 1.126 102 R CA 1.084 57.280 56.100 0.160 0.000 0.963 102 R CB -0.413 30.046 30.300 0.264 0.000 0.858 102 R HN 0.303 nan 8.270 nan 0.000 0.435 103 A N 1.269 124.087 122.820 -0.004 0.000 1.873 103 A HA -0.088 4.228 4.320 -0.007 0.000 0.215 103 A C 2.369 179.787 177.584 -0.276 0.000 1.186 103 A CA 1.651 53.467 52.037 -0.370 0.000 0.616 103 A CB -0.610 18.201 19.000 -0.315 0.000 0.823 103 A HN 0.385 nan 8.150 nan 0.000 0.442 104 A N -1.060 121.682 122.820 -0.131 0.000 1.902 104 A HA -0.067 4.248 4.320 -0.007 0.000 0.217 104 A C 2.294 179.889 177.584 0.018 0.000 1.181 104 A CA 2.260 54.265 52.037 -0.053 0.000 0.623 104 A CB -1.225 17.817 19.000 0.071 0.000 0.818 104 A HN 0.428 nan 8.150 nan 0.000 0.443 105 T N 0.270 114.830 114.554 0.009 0.000 2.777 105 T HA 0.016 4.361 4.350 -0.007 0.000 0.266 105 T C 2.138 176.814 174.700 -0.040 0.000 1.040 105 T CA 1.419 63.523 62.100 0.007 0.000 1.141 105 T CB -0.367 68.516 68.868 0.025 0.000 0.868 105 T HN 0.573 nan 8.240 nan 0.000 0.444 106 A N 0.951 123.725 122.820 -0.078 0.000 2.067 106 A HA 0.343 4.658 4.320 -0.007 0.000 0.219 106 A C 2.354 179.846 177.584 -0.152 0.000 1.158 106 A CA 1.390 53.358 52.037 -0.115 0.000 0.661 106 A CB -0.566 18.324 19.000 -0.184 0.000 0.801 106 A HN 0.490 nan 8.150 nan 0.000 0.452 107 A N -2.094 120.638 122.820 -0.147 0.000 2.238 107 A HA 0.445 4.761 4.320 -0.007 0.000 0.210 107 A C 1.603 179.082 177.584 -0.176 0.000 1.179 107 A CA 1.126 53.087 52.037 -0.127 0.000 0.827 107 A CB -0.441 18.520 19.000 -0.065 0.000 0.856 107 A HN 1.764 nan 8.150 nan 0.000 0.488 108 G N -2.182 106.501 108.800 -0.196 0.000 2.138 108 G HA2 -0.220 3.736 3.960 -0.007 0.000 0.193 108 G HA3 -0.220 3.736 3.960 -0.007 0.000 0.193 108 G C -0.213 174.387 174.900 -0.500 0.000 0.998 108 G CA 0.119 45.010 45.100 -0.349 0.000 0.668 108 G HN 0.479 nan 8.290 nan 0.000 0.516 109 Y N -0.048 120.203 120.300 -0.081 0.000 2.562 109 Y HA 0.372 4.918 4.550 -0.007 0.000 0.363 109 Y C -1.255 174.655 175.900 0.018 0.000 0.991 109 Y CA -1.589 56.487 58.100 -0.040 0.000 1.121 109 Y CB 1.550 39.952 38.460 -0.097 0.000 1.159 109 Y HN 0.120 nan 8.280 nan 0.000 0.651 110 P HA -0.069 nan 4.420 nan 0.000 0.233 110 P C 0.238 177.603 177.300 0.108 0.000 1.167 110 P CA 1.191 64.344 63.100 0.089 0.000 0.770 110 P CB 0.610 32.331 31.700 0.035 0.000 0.837 111 D N -0.964 119.519 120.400 0.137 0.000 2.350 111 D HA 0.017 4.653 4.640 -0.007 0.000 0.213 111 D C 0.382 176.771 176.300 0.149 0.000 1.031 111 D CA -0.152 53.917 54.000 0.115 0.000 0.861 111 D CB -0.382 40.475 40.800 0.095 0.000 0.926 111 D HN 0.146 nan 8.370 nan 0.000 0.520 112 F N 2.451 122.432 119.950 0.051 0.000 2.571 112 F HA 0.056 4.579 4.527 -0.007 0.000 0.384 112 F C 0.211 176.023 175.800 0.019 0.000 1.058 112 F CA 0.218 58.231 58.000 0.021 0.000 1.200 112 F CB 0.301 39.295 39.000 -0.010 0.000 1.077 112 F HN -0.276 nan 8.300 nan 0.000 0.558 113 Q N 8.599 128.090 119.800 -0.515 0.000 2.490 113 Q HA 0.297 4.633 4.340 -0.007 0.000 0.255 113 Q C -2.402 173.275 176.000 -0.537 0.000 0.997 113 Q CA -2.127 53.444 55.803 -0.386 0.000 0.709 113 Q CB 1.730 30.370 28.738 -0.163 0.000 1.255 113 Q HN 0.423 nan 8.270 nan 0.000 0.486 114 P HA 0.067 nan 4.420 nan 0.000 0.275 114 P C -0.622 176.669 177.300 -0.015 0.000 1.228 114 P CA -0.079 62.831 63.100 -0.316 0.000 0.786 114 P CB 1.176 32.852 31.700 -0.041 0.000 0.927 115 D N 0.169 120.566 120.400 -0.005 0.000 2.500 115 D HA 0.384 5.020 4.640 -0.007 0.000 0.217 115 D C -0.063 176.279 176.300 0.070 0.000 1.159 115 D CA -0.370 53.697 54.000 0.113 0.000 0.828 115 D CB 0.305 41.145 40.800 0.067 0.000 1.039 115 D HN 0.395 nan 8.370 nan 0.000 0.512 116 A N -0.318 122.514 122.820 0.020 0.000 2.488 116 A HA 0.620 4.936 4.320 -0.007 0.000 0.298 116 A C -1.483 176.091 177.584 -0.016 0.000 1.044 116 A CA -0.832 51.200 52.037 -0.007 0.000 0.693 116 A CB 1.665 20.660 19.000 -0.009 0.000 1.272 116 A HN 0.287 nan 8.150 nan 0.000 0.402 117 C N 3.897 123.125 119.300 -0.119 0.000 2.478 117 C HA 0.642 5.098 4.460 -0.007 0.000 0.334 117 C C -1.052 173.805 174.990 -0.221 0.000 1.106 117 C CA -0.557 58.293 59.018 -0.279 0.000 1.363 117 C CB -0.312 27.170 27.740 -0.430 0.000 1.941 117 C HN 1.039 nan 8.230 nan 0.000 0.436 118 L N 7.686 128.806 121.223 -0.172 0.000 2.281 118 L HA 0.613 4.949 4.340 -0.007 0.000 0.285 118 L C -0.308 176.513 176.870 -0.082 0.000 1.074 118 L CA 0.267 55.032 54.840 -0.125 0.000 0.817 118 L CB 0.548 42.547 42.059 -0.100 0.000 1.168 118 L HN 0.607 nan 8.230 nan 0.000 0.434 119 I N 5.626 126.186 120.570 -0.016 0.000 2.312 119 I HA 0.314 4.479 4.170 -0.007 0.000 0.290 119 I C -0.099 176.186 176.117 0.281 0.000 1.008 119 I CA -0.284 61.097 61.300 0.134 0.000 1.226 119 I CB 0.548 38.648 38.000 0.167 0.000 1.371 119 I HN 0.625 nan 8.210 nan 0.000 0.468 120 N N 6.536 125.377 118.700 0.235 0.000 2.421 120 N HA 0.412 5.147 4.740 -0.007 0.000 0.285 120 N C -0.618 174.939 175.510 0.077 0.000 1.027 120 N CA -0.791 52.316 53.050 0.094 0.000 0.918 120 N CB 1.876 40.347 38.487 -0.026 0.000 1.152 120 N HN 0.483 nan 8.380 nan 0.000 0.485 121 R N 2.839 123.229 120.500 -0.184 0.000 2.343 121 R HA 0.266 4.602 4.340 -0.007 0.000 0.320 121 R C -1.526 174.499 176.300 -0.459 0.000 0.956 121 R CA -0.511 55.364 56.100 -0.373 0.000 0.836 121 R CB 0.620 30.413 30.300 -0.844 0.000 1.151 121 R HN 0.523 nan 8.270 nan 0.000 0.450 122 Y N 2.729 122.897 120.300 -0.220 0.000 2.369 122 Y HA 0.436 4.982 4.550 -0.007 0.000 0.337 122 Y C 0.545 176.342 175.900 -0.172 0.000 0.961 122 Y CA -0.481 57.532 58.100 -0.145 0.000 1.186 122 Y CB 1.855 40.261 38.460 -0.091 0.000 1.139 122 Y HN 0.667 nan 8.280 nan 0.000 0.494 123 A N 5.191 127.998 122.820 -0.022 0.000 2.287 123 A HA 0.621 4.936 4.320 -0.007 0.000 0.273 123 A C -2.629 174.964 177.584 0.015 0.000 1.091 123 A CA -1.941 50.075 52.037 -0.035 0.000 0.817 123 A CB 0.086 19.061 19.000 -0.041 0.000 1.069 123 A HN 0.486 nan 8.150 nan 0.000 0.492 124 P HA 0.293 nan 4.420 nan 0.000 0.267 124 P C 0.862 178.179 177.300 0.028 0.000 1.209 124 P CA 1.959 65.071 63.100 0.020 0.000 0.763 124 P CB 0.693 32.404 31.700 0.017 0.000 0.816 125 G N 2.564 111.386 108.800 0.037 0.000 2.213 125 G HA2 -0.190 3.766 3.960 -0.007 0.000 0.236 125 G HA3 -0.190 3.766 3.960 -0.007 0.000 0.236 125 G C 0.437 175.370 174.900 0.055 0.000 0.991 125 G CA -0.078 45.045 45.100 0.038 0.000 0.629 125 G HN 0.819 nan 8.290 nan 0.000 0.517 126 A N 0.642 123.509 122.820 0.079 0.000 2.477 126 A HA 0.613 4.929 4.320 -0.007 0.000 0.246 126 A C 0.598 178.289 177.584 0.178 0.000 1.078 126 A CA 1.263 53.364 52.037 0.108 0.000 0.770 126 A CB 0.209 19.268 19.000 0.099 0.000 1.011 126 A HN 1.258 nan 8.150 nan 0.000 0.494 127 K N 0.572 121.056 120.400 0.139 0.000 2.439 127 K HA 0.863 5.179 4.320 -0.007 0.000 0.260 127 K C -1.819 174.858 176.600 0.130 0.000 1.032 127 K CA -0.949 55.424 56.287 0.143 0.000 0.882 127 K CB 1.417 33.959 32.500 0.069 0.000 1.420 127 K HN 0.407 nan 8.250 nan 0.000 0.455 128 L N 1.550 122.843 121.223 0.116 0.000 2.528 128 L HA 0.295 4.630 4.340 -0.007 0.000 0.267 128 L C -0.825 176.076 176.870 0.051 0.000 0.961 128 L CA 0.013 54.898 54.840 0.075 0.000 0.866 128 L CB 1.954 44.096 42.059 0.139 0.000 1.248 128 L HN 0.930 nan 8.230 nan 0.000 0.404 129 S N 4.061 119.781 115.700 0.032 0.000 2.614 129 S HA 0.538 5.003 4.470 -0.007 0.000 0.265 129 S C 0.327 174.979 174.600 0.086 0.000 1.303 129 S CA -0.826 57.393 58.200 0.030 0.000 1.000 129 S CB 0.554 63.763 63.200 0.014 0.000 0.935 129 S HN 0.570 nan 8.310 nan 0.000 0.551 130 L N 3.904 125.147 121.223 0.032 0.000 2.628 130 L HA 0.151 4.487 4.340 -0.007 0.000 0.274 130 L C 0.849 177.813 176.870 0.156 0.000 1.209 130 L CA 0.411 55.269 54.840 0.030 0.000 0.930 130 L CB -0.804 41.262 42.059 0.011 0.000 1.183 130 L HN 0.860 nan 8.230 nan 0.000 0.492 131 H N 2.231 121.245 119.070 -0.094 0.000 2.948 131 H HA 0.490 5.042 4.556 -0.007 0.000 0.315 131 H C -1.575 173.490 175.328 -0.439 0.000 1.360 131 H CA -1.144 54.810 56.048 -0.156 0.000 1.125 131 H CB 1.479 31.106 29.762 -0.225 0.000 1.844 131 H HN 0.503 nan 8.280 nan 0.000 0.529 132 Q N 0.256 119.823 119.800 -0.388 0.000 2.348 132 Q HA 0.306 4.641 4.340 -0.007 0.000 0.271 132 Q C -1.307 174.663 176.000 -0.050 0.000 1.067 132 Q CA -0.857 54.740 55.803 -0.343 0.000 0.839 132 Q CB 2.224 30.695 28.738 -0.444 0.000 1.354 132 Q HN 0.523 nan 8.270 nan 0.000 0.447 133 D N 1.850 122.272 120.400 0.038 0.000 2.485 133 D HA 0.116 4.752 4.640 -0.007 0.000 0.221 133 D C -0.339 176.001 176.300 0.066 0.000 1.112 133 D CA -0.113 53.922 54.000 0.057 0.000 0.911 133 D CB 0.412 41.245 40.800 0.056 0.000 1.019 133 D HN 0.295 nan 8.370 nan 0.000 0.516 134 K N 0.782 121.246 120.400 0.106 0.000 2.972 134 K HA 0.230 4.546 4.320 -0.007 0.000 0.209 134 K C -0.497 176.220 176.600 0.195 0.000 1.128 134 K CA -0.465 55.896 56.287 0.124 0.000 1.024 134 K CB 0.724 33.271 32.500 0.079 0.000 0.754 134 K HN -0.007 nan 8.250 nan 0.000 0.454 135 D N 1.333 121.900 120.400 0.279 0.000 2.379 135 D HA 0.014 4.650 4.640 -0.007 0.000 0.208 135 D C -0.500 176.054 176.300 0.422 0.000 1.065 135 D CA 0.356 54.576 54.000 0.367 0.000 0.848 135 D CB 0.599 41.656 40.800 0.429 0.000 0.949 135 D HN 0.345 nan 8.370 nan 0.000 0.509 136 E N 1.695 122.092 120.200 0.328 0.000 2.331 136 E HA 0.107 4.453 4.350 -0.007 0.000 0.272 136 E C -1.242 175.428 176.600 0.117 0.000 1.036 136 E CA -1.412 55.100 56.400 0.186 0.000 0.864 136 E CB 1.029 30.809 29.700 0.134 0.000 1.035 136 E HN -0.043 nan 8.360 nan 0.000 0.408 137 P HA -0.136 nan 4.420 nan 0.000 0.216 137 P C -0.200 177.130 177.300 0.050 0.000 1.153 137 P CA 1.148 64.281 63.100 0.056 0.000 0.848 137 P CB 0.376 32.094 31.700 0.031 0.000 0.787 138 D N -0.321 120.106 120.400 0.045 0.000 2.461 138 D HA 0.200 4.835 4.640 -0.007 0.000 0.240 138 D C 1.011 177.340 176.300 0.047 0.000 1.094 138 D CA -0.452 53.575 54.000 0.045 0.000 0.868 138 D CB 0.481 41.307 40.800 0.043 0.000 1.062 138 D HN -0.117 nan 8.370 nan 0.000 0.530 139 L N 2.922 124.170 121.223 0.043 0.000 2.622 139 L HA 0.100 4.436 4.340 -0.007 0.000 0.233 139 L C 2.075 178.952 176.870 0.013 0.000 1.156 139 L CA 0.339 55.198 54.840 0.031 0.000 0.866 139 L CB -0.011 42.067 42.059 0.032 0.000 0.980 139 L HN 0.186 nan 8.230 nan 0.000 0.448 140 R N 0.510 121.025 120.500 0.024 0.000 2.173 140 R HA 0.173 4.509 4.340 -0.007 0.000 0.208 140 R C 1.046 177.350 176.300 0.007 0.000 1.035 140 R CA 0.313 56.429 56.100 0.026 0.000 1.004 140 R CB 0.041 30.370 30.300 0.048 0.000 0.917 140 R HN 0.222 nan 8.270 nan 0.000 0.462 141 A N 3.610 126.440 122.820 0.016 0.000 2.450 141 A HA 0.235 4.551 4.320 -0.007 0.000 0.255 141 A C -2.025 175.475 177.584 -0.140 0.000 1.096 141 A CA -1.288 50.754 52.037 0.008 0.000 0.778 141 A CB -0.003 19.086 19.000 0.148 0.000 1.031 141 A HN 0.001 nan 8.150 nan 0.000 0.494 142 P HA 0.381 nan 4.420 nan 0.000 0.275 142 P C -0.676 176.342 177.300 -0.470 0.000 1.266 142 P CA -0.153 62.582 63.100 -0.609 0.000 0.793 142 P CB 0.860 31.865 31.700 -1.159 0.000 1.074 143 I N 0.008 120.404 120.570 -0.290 0.000 2.436 143 I HA 0.208 4.373 4.170 -0.007 0.000 0.289 143 I C -0.347 175.719 176.117 -0.084 0.000 1.010 143 I CA -1.154 60.105 61.300 -0.068 0.000 1.098 143 I CB 2.247 40.281 38.000 0.057 0.000 1.266 143 I HN -0.038 nan 8.210 nan 0.000 0.434 144 V N 5.192 125.098 119.914 -0.013 0.000 2.348 144 V HA 0.214 4.330 4.120 -0.007 0.000 0.270 144 V C 0.314 176.514 176.094 0.176 0.000 1.037 144 V CA -0.248 62.047 62.300 -0.007 0.000 0.872 144 V CB 1.298 33.112 31.823 -0.016 0.000 1.002 144 V HN 0.759 nan 8.190 nan 0.000 0.464 145 S N 5.076 120.810 115.700 0.057 0.000 2.442 145 S HA 0.669 5.135 4.470 -0.007 0.000 0.297 145 S C -0.676 173.947 174.600 0.038 0.000 1.131 145 S CA -0.474 57.785 58.200 0.099 0.000 1.092 145 S CB 1.099 64.403 63.200 0.173 0.000 0.998 145 S HN 0.475 nan 8.310 nan 0.000 0.478 146 V N 4.837 124.798 119.914 0.079 0.000 2.444 146 V HA 0.493 4.609 4.120 -0.007 0.000 0.294 146 V C -0.162 175.956 176.094 0.041 0.000 1.022 146 V CA -0.720 61.608 62.300 0.047 0.000 0.850 146 V CB 1.732 33.598 31.823 0.071 0.000 0.992 146 V HN 0.881 nan 8.190 nan 0.000 0.426 147 S N 5.794 121.509 115.700 0.025 0.000 2.475 147 S HA 0.834 5.300 4.470 -0.007 0.000 0.298 147 S C -0.572 174.049 174.600 0.036 0.000 1.119 147 S CA -0.511 57.715 58.200 0.043 0.000 1.085 147 S CB 1.123 64.338 63.200 0.026 0.000 1.028 147 S HN 0.529 nan 8.310 nan 0.000 0.489 148 L N 2.040 123.319 121.223 0.093 0.000 2.422 148 L HA 0.768 5.103 4.340 -0.007 0.000 0.264 148 L C 0.646 177.558 176.870 0.069 0.000 0.984 148 L CA -0.490 54.443 54.840 0.156 0.000 0.819 148 L CB 1.827 44.012 42.059 0.210 0.000 1.330 148 L HN 0.933 nan 8.230 nan 0.000 0.410 149 G N 1.881 110.616 108.800 -0.109 0.000 2.481 149 G HA2 -0.200 3.755 3.960 -0.007 0.000 0.230 149 G HA3 -0.200 3.755 3.960 -0.007 0.000 0.230 149 G C -0.470 174.178 174.900 -0.420 0.000 1.210 149 G CA -0.694 44.024 45.100 -0.637 0.000 0.936 149 G HN 0.491 nan 8.290 nan 0.000 0.583 150 L N 3.391 124.478 121.223 -0.227 0.000 2.514 150 L HA 0.271 4.607 4.340 -0.007 0.000 0.280 150 L C -1.158 175.685 176.870 -0.046 0.000 1.223 150 L CA -1.014 53.781 54.840 -0.076 0.000 0.864 150 L CB 0.293 42.313 42.059 -0.065 0.000 1.118 150 L HN 0.491 nan 8.230 nan 0.000 0.494 151 P HA 0.259 nan 4.420 nan 0.000 0.275 151 P C -1.218 176.067 177.300 -0.026 0.000 1.228 151 P CA -0.347 62.757 63.100 0.007 0.000 0.786 151 P CB 1.531 33.255 31.700 0.039 0.000 0.927 152 A N 3.059 125.860 122.820 -0.032 0.000 2.498 152 A HA 0.675 4.991 4.320 -0.007 0.000 0.298 152 A C -0.584 177.015 177.584 0.025 0.000 1.075 152 A CA -0.904 51.100 52.037 -0.055 0.000 0.714 152 A CB 1.062 19.946 19.000 -0.194 0.000 1.299 152 A HN 0.444 nan 8.150 nan 0.000 0.407 153 I N 1.535 122.127 120.570 0.035 0.000 2.297 153 I HA 0.239 4.405 4.170 -0.007 0.000 0.291 153 I C -0.781 175.424 176.117 0.147 0.000 1.033 153 I CA -0.065 61.294 61.300 0.098 0.000 1.253 153 I CB 0.736 38.772 38.000 0.061 0.000 1.396 153 I HN 0.617 nan 8.210 nan 0.000 0.476 154 F N 7.401 127.408 119.950 0.095 0.000 2.404 154 F HA 0.294 4.816 4.527 -0.008 0.000 0.358 154 F C 0.344 176.293 175.800 0.247 0.000 1.120 154 F CA -0.348 57.744 58.000 0.153 0.000 1.144 154 F CB 0.620 39.735 39.000 0.192 0.000 1.133 154 F HN 0.465 nan 8.300 nan 0.000 0.495 155 Q N 6.779 126.498 119.800 -0.135 0.000 2.282 155 Q HA 0.625 4.960 4.340 -0.007 0.000 0.260 155 Q C -1.606 174.360 176.000 -0.057 0.000 0.964 155 Q CA -0.810 54.969 55.803 -0.039 0.000 0.880 155 Q CB 2.223 30.903 28.738 -0.098 0.000 1.286 155 Q HN 0.654 nan 8.270 nan 0.000 0.445 156 F N -1.193 118.691 119.950 -0.111 0.000 2.619 156 F HA 0.842 5.365 4.527 -0.007 0.000 0.308 156 F C -0.276 175.439 175.800 -0.142 0.000 1.097 156 F CA -0.861 57.088 58.000 -0.086 0.000 0.953 156 F CB 1.255 40.327 39.000 0.119 0.000 1.287 156 F HN 0.661 nan 8.300 nan 0.000 0.446 157 G N 0.583 109.328 108.800 -0.093 0.000 3.441 157 G HA2 0.676 4.631 3.960 -0.007 0.000 0.195 157 G HA3 0.676 4.631 3.960 -0.007 0.000 0.195 157 G C -0.281 174.330 174.900 -0.481 0.000 1.633 157 G CA -0.262 44.688 45.100 -0.250 0.000 0.895 157 G HN 1.136 nan 8.290 nan 0.000 0.654 158 G N -1.246 107.378 108.800 -0.294 0.000 3.137 158 G HA2 0.421 4.377 3.960 -0.007 0.000 0.196 158 G HA3 0.421 4.377 3.960 -0.007 0.000 0.196 158 G C 1.065 176.054 174.900 0.149 0.000 1.135 158 G CA 0.212 45.123 45.100 -0.314 0.000 0.803 158 G HN 0.945 nan 8.290 nan 0.000 0.619 159 L N -1.495 119.853 121.223 0.208 0.000 2.156 159 L HA 0.453 4.789 4.340 -0.007 0.000 0.208 159 L C 0.943 178.000 176.870 0.310 0.000 1.095 159 L CA 0.845 55.848 54.840 0.273 0.000 0.770 159 L CB -0.374 41.804 42.059 0.200 0.000 0.914 159 L HN 0.016 nan 8.230 nan 0.000 0.439 160 K N -0.049 120.453 120.400 0.169 0.000 2.166 160 K HA 0.318 4.634 4.320 -0.007 0.000 0.245 160 K C 0.457 176.916 176.600 -0.235 0.000 0.967 160 K CA -0.752 55.557 56.287 0.037 0.000 0.863 160 K CB 2.208 34.698 32.500 -0.016 0.000 1.107 160 K HN -0.112 nan 8.250 nan 0.000 0.436 161 R N 0.746 120.897 120.500 -0.582 0.000 2.148 161 R HA -0.050 4.286 4.340 -0.007 0.000 0.223 161 R C 0.530 176.599 176.300 -0.386 0.000 1.088 161 R CA 1.331 56.935 56.100 -0.827 0.000 0.985 161 R CB 0.097 29.906 30.300 -0.818 0.000 0.880 161 R HN 0.475 nan 8.270 nan 0.000 0.451 162 N N 0.318 118.872 118.700 -0.245 0.000 2.270 162 N HA 0.016 4.751 4.740 -0.007 0.000 0.198 162 N C -1.059 174.371 175.510 -0.133 0.000 1.117 162 N CA 0.126 53.079 53.050 -0.162 0.000 0.845 162 N CB 0.391 38.807 38.487 -0.119 0.000 0.980 162 N HN 0.095 nan 8.380 nan 0.000 0.486 163 D N 0.795 121.110 120.400 -0.143 0.000 2.372 163 D HA 0.152 4.788 4.640 -0.007 0.000 0.243 163 D C -2.213 173.997 176.300 -0.149 0.000 1.121 163 D CA -1.306 52.619 54.000 -0.125 0.000 0.898 163 D CB 0.402 41.131 40.800 -0.119 0.000 1.202 163 D HN 0.004 nan 8.370 nan 0.000 0.428 164 P HA -0.009 nan 4.420 nan 0.000 0.258 164 P C -0.520 176.649 177.300 -0.218 0.000 1.172 164 P CA 0.260 63.268 63.100 -0.153 0.000 0.762 164 P CB 0.314 31.938 31.700 -0.126 0.000 0.764 165 L N 4.495 125.590 121.223 -0.213 0.000 2.367 165 L HA 0.226 4.562 4.340 -0.007 0.000 0.275 165 L C 0.951 177.621 176.870 -0.333 0.000 1.129 165 L CA 0.173 54.849 54.840 -0.274 0.000 0.839 165 L CB 0.257 42.197 42.059 -0.198 0.000 1.133 165 L HN 0.265 nan 8.230 nan 0.000 0.453 166 K N 3.901 123.954 120.400 -0.578 0.000 2.259 166 K HA 0.632 4.947 4.320 -0.007 0.000 0.249 166 K C -0.871 175.425 176.600 -0.507 0.000 0.942 166 K CA -0.918 55.001 56.287 -0.613 0.000 0.816 166 K CB 2.292 34.242 32.500 -0.916 0.000 1.155 166 K HN 0.472 nan 8.250 nan 0.000 0.428 167 R N 1.627 122.039 120.500 -0.147 0.000 2.664 167 R HA 0.585 4.920 4.340 -0.007 0.000 0.286 167 R C -0.884 175.582 176.300 0.277 0.000 0.967 167 R CA -0.836 55.316 56.100 0.087 0.000 0.933 167 R CB 1.202 31.530 30.300 0.048 0.000 1.146 167 R HN 0.361 nan 8.270 nan 0.000 0.468 168 L N 3.210 124.675 121.223 0.402 0.000 2.528 168 L HA 0.321 4.656 4.340 -0.007 0.000 0.267 168 L C -1.322 175.709 176.870 0.268 0.000 0.961 168 L CA -0.943 54.115 54.840 0.363 0.000 0.866 168 L CB 2.104 44.450 42.059 0.478 0.000 1.248 168 L HN 0.404 nan 8.230 nan 0.000 0.404 169 L N 4.787 126.107 121.223 0.162 0.000 2.367 169 L HA 0.398 4.733 4.340 -0.007 0.000 0.275 169 L C -0.848 176.076 176.870 0.090 0.000 1.129 169 L CA 0.406 55.316 54.840 0.116 0.000 0.839 169 L CB 0.703 42.809 42.059 0.079 0.000 1.133 169 L HN 0.431 nan 8.230 nan 0.000 0.453 170 L N 5.820 127.092 121.223 0.081 0.000 2.319 170 L HA 0.496 4.831 4.340 -0.007 0.000 0.281 170 L C -0.063 176.829 176.870 0.036 0.000 1.005 170 L CA -0.424 54.441 54.840 0.042 0.000 0.828 170 L CB 1.309 43.391 42.059 0.040 0.000 1.227 170 L HN 0.673 nan 8.230 nan 0.000 0.415 171 E N 0.877 121.103 120.200 0.044 0.000 2.285 171 E HA 0.253 4.599 4.350 -0.007 0.000 0.254 171 E C -0.452 176.209 176.600 0.102 0.000 1.011 171 E CA -0.953 55.494 56.400 0.078 0.000 0.873 171 E CB 1.275 31.033 29.700 0.097 0.000 1.229 171 E HN 0.466 nan 8.360 nan 0.000 0.422 172 H N 0.041 119.142 119.070 0.052 0.000 3.157 172 H HA -0.067 4.484 4.556 -0.008 0.000 0.299 172 H C 0.809 176.227 175.328 0.150 0.000 0.961 172 H CA 1.651 57.739 56.048 0.068 0.000 1.428 172 H CB 0.010 29.860 29.762 0.146 0.000 1.459 172 H HN 0.818 nan 8.280 nan 0.000 0.566 173 G N 4.594 113.225 108.800 -0.282 0.000 2.217 173 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.246 173 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.246 173 G C -0.088 174.801 174.900 -0.018 0.000 0.990 173 G CA 0.193 45.189 45.100 -0.174 0.000 0.627 173 G HN 0.665 nan 8.290 nan 0.000 0.522 174 D N 0.772 121.167 120.400 -0.008 0.000 2.401 174 D HA 0.441 5.077 4.640 -0.007 0.000 0.254 174 D C 0.391 176.665 176.300 -0.044 0.000 1.192 174 D CA 0.333 54.323 54.000 -0.017 0.000 0.885 174 D CB 1.617 42.399 40.800 -0.030 0.000 1.147 174 D HN 0.221 nan 8.370 nan 0.000 0.478 175 V N 3.250 123.123 119.914 -0.068 0.000 2.495 175 V HA 0.438 4.554 4.120 -0.007 0.000 0.298 175 V C 0.098 176.006 176.094 -0.309 0.000 1.031 175 V CA -0.745 61.470 62.300 -0.142 0.000 0.871 175 V CB 2.036 33.796 31.823 -0.106 0.000 0.988 175 V HN 0.241 nan 8.190 nan 0.000 0.432 176 V N 4.884 124.544 119.914 -0.424 0.000 2.656 176 V HA 0.509 4.624 4.120 -0.007 0.000 0.307 176 V C -0.435 175.193 176.094 -0.777 0.000 1.051 176 V CA -0.744 61.103 62.300 -0.754 0.000 0.893 176 V CB 2.165 33.237 31.823 -1.252 0.000 0.999 176 V HN 0.551 nan 8.190 nan 0.000 0.426 177 V N 3.238 122.707 119.914 -0.741 0.000 2.311 177 V HA 0.320 4.435 4.120 -0.007 0.000 0.275 177 V C -0.865 174.872 176.094 -0.596 0.000 1.022 177 V CA -0.481 61.477 62.300 -0.568 0.000 0.830 177 V CB 0.947 32.523 31.823 -0.412 0.000 1.012 177 V HN 0.934 nan 8.190 nan 0.000 0.452 178 W N 4.116 125.199 121.300 -0.363 0.000 2.365 178 W HA 0.621 5.276 4.660 -0.008 0.000 0.371 178 W C 0.893 177.192 176.519 -0.366 0.000 1.006 178 W CA -0.202 56.925 57.345 -0.362 0.000 1.528 178 W CB 0.899 30.138 29.460 -0.367 0.000 1.497 178 W HN 0.690 nan 8.180 nan 0.000 0.367 179 G N 0.697 109.422 108.800 -0.126 0.000 2.735 179 G HA2 0.651 4.606 3.960 -0.007 0.000 0.301 179 G HA3 0.651 4.606 3.960 -0.007 0.000 0.301 179 G C 0.506 175.364 174.900 -0.068 0.000 1.279 179 G CA -0.102 44.923 45.100 -0.125 0.000 1.019 179 G HN 0.802 nan 8.290 nan 0.000 0.497 180 G N -0.171 108.617 108.800 -0.019 0.000 2.622 180 G HA2 -0.367 3.589 3.960 -0.007 0.000 0.307 180 G HA3 -0.367 3.589 3.960 -0.007 0.000 0.307 180 G C 1.160 175.995 174.900 -0.109 0.000 1.226 180 G CA 1.139 46.217 45.100 -0.036 0.000 0.997 180 G HN 0.889 nan 8.290 nan 0.000 0.551 181 E N 0.443 120.552 120.200 -0.152 0.000 2.107 181 E HA -0.060 4.286 4.350 -0.007 0.000 0.191 181 E C 2.903 179.100 176.600 -0.673 0.000 0.982 181 E CA 1.806 58.062 56.400 -0.240 0.000 0.809 181 E CB -0.223 29.413 29.700 -0.107 0.000 0.756 181 E HN 0.684 nan 8.360 nan 0.000 0.459 182 S N 0.507 115.723 115.700 -0.807 0.000 2.440 182 S HA -0.212 4.254 4.470 -0.007 0.000 0.238 182 S C 1.918 176.165 174.600 -0.588 0.000 1.010 182 S CA 1.129 58.675 58.200 -1.089 0.000 0.972 182 S CB -0.251 62.755 63.200 -0.323 0.000 0.774 182 S HN 0.113 nan 8.310 nan 0.000 0.501 183 R N 0.941 121.245 120.500 -0.328 0.000 2.120 183 R HA 0.151 4.487 4.340 -0.007 0.000 0.234 183 R C 1.552 177.743 176.300 -0.182 0.000 1.123 183 R CA 1.206 57.185 56.100 -0.202 0.000 0.975 183 R CB -0.609 29.612 30.300 -0.131 0.000 0.866 183 R HN 0.427 nan 8.270 nan 0.000 0.446 184 L N 0.323 121.453 121.223 -0.156 0.000 2.628 184 L HA 0.264 4.600 4.340 -0.007 0.000 0.229 184 L C -0.097 176.840 176.870 0.113 0.000 1.137 184 L CA 0.160 54.980 54.840 -0.033 0.000 0.909 184 L CB -0.915 41.150 42.059 0.010 0.000 1.137 184 L HN 0.086 nan 8.230 nan 0.000 0.470 185 F N -0.611 119.313 119.950 -0.044 0.000 2.471 185 F HA 0.037 4.560 4.527 -0.007 0.000 0.353 185 F C 0.616 176.458 175.800 0.069 0.000 1.113 185 F CA -0.768 57.259 58.000 0.044 0.000 1.262 185 F CB 0.501 39.539 39.000 0.063 0.000 1.146 185 F HN -0.077 nan 8.300 nan 0.000 0.578 186 Y N 3.368 123.794 120.300 0.209 0.000 2.442 186 Y HA 0.091 4.637 4.550 -0.007 0.000 0.330 186 Y C 0.696 176.594 175.900 -0.002 0.000 1.129 186 Y CA 0.143 58.256 58.100 0.022 0.000 1.365 186 Y CB 0.081 38.516 38.460 -0.041 0.000 1.233 186 Y HN 0.386 nan 8.280 nan 0.000 0.529 187 H N 1.002 119.933 119.070 -0.231 0.000 2.990 187 H HA 0.880 5.431 4.556 -0.007 0.000 0.343 187 H C -0.724 174.302 175.328 -0.502 0.000 1.270 187 H CA -1.143 54.649 56.048 -0.428 0.000 1.118 187 H CB 1.616 31.021 29.762 -0.595 0.000 1.861 187 H HN 0.750 nan 8.280 nan 0.000 0.544 188 G N -0.028 108.473 108.800 -0.499 0.000 2.488 188 G HA2 0.434 4.389 3.960 -0.007 0.000 0.301 188 G HA3 0.434 4.389 3.960 -0.007 0.000 0.301 188 G C -1.887 172.847 174.900 -0.277 0.000 1.339 188 G CA -0.745 44.191 45.100 -0.273 0.000 0.803 188 G HN 0.457 nan 8.290 nan 0.000 0.482 189 I N 0.867 121.396 120.570 -0.069 0.000 2.498 189 I HA 0.349 4.515 4.170 -0.007 0.000 0.290 189 I C 0.106 176.219 176.117 -0.007 0.000 1.032 189 I CA -0.544 60.736 61.300 -0.034 0.000 1.073 189 I CB 1.616 39.620 38.000 0.006 0.000 1.251 189 I HN 0.547 nan 8.210 nan 0.000 0.426 190 Q N 5.577 125.367 119.800 -0.018 0.000 2.354 190 Q HA 0.270 4.606 4.340 -0.007 0.000 0.244 190 Q C -2.186 173.820 176.000 0.009 0.000 0.969 190 Q CA -1.531 54.269 55.803 -0.005 0.000 0.885 190 Q CB 0.343 29.077 28.738 -0.006 0.000 1.241 190 Q HN 0.270 nan 8.270 nan 0.000 0.461 191 P HA -0.134 nan 4.420 nan 0.000 0.257 191 P C -0.802 176.510 177.300 0.021 0.000 1.162 191 P CA 0.248 63.367 63.100 0.031 0.000 0.762 191 P CB 0.180 31.894 31.700 0.023 0.000 0.753 192 L N 4.467 125.709 121.223 0.032 0.000 2.562 192 L HA 0.030 4.365 4.340 -0.007 0.000 0.271 192 L C 0.814 177.692 176.870 0.013 0.000 1.167 192 L CA 0.353 55.198 54.840 0.008 0.000 0.917 192 L CB -0.283 41.790 42.059 0.023 0.000 1.187 192 L HN 0.222 nan 8.230 nan 0.000 0.482 193 K N 4.569 124.974 120.400 0.007 0.000 2.382 193 K HA 0.380 4.695 4.320 -0.007 0.000 0.275 193 K C -0.054 176.557 176.600 0.019 0.000 1.009 193 K CA -0.034 56.262 56.287 0.015 0.000 0.970 193 K CB 0.650 33.160 32.500 0.017 0.000 0.934 193 K HN 0.812 nan 8.250 nan 0.000 0.479 194 A N 2.634 125.469 122.820 0.026 0.000 2.406 194 A HA 0.561 4.877 4.320 -0.007 0.000 0.243 194 A C 0.459 178.072 177.584 0.047 0.000 1.082 194 A CA 0.550 52.607 52.037 0.034 0.000 0.786 194 A CB 0.343 19.364 19.000 0.035 0.000 1.029 194 A HN 0.951 nan 8.150 nan 0.000 0.495 195 G N -1.190 107.650 108.800 0.067 0.000 2.323 195 G HA2 0.450 4.406 3.960 -0.007 0.000 0.291 195 G HA3 0.450 4.406 3.960 -0.007 0.000 0.291 195 G C -1.552 173.445 174.900 0.161 0.000 1.278 195 G CA -0.376 44.787 45.100 0.104 0.000 0.860 195 G HN 1.317 nan 8.290 nan 0.000 0.504 196 F N 0.945 120.911 119.950 0.028 0.000 2.551 196 F HA 0.801 5.323 4.527 -0.007 0.000 0.316 196 F C -0.639 175.192 175.800 0.051 0.000 1.089 196 F CA -0.727 57.290 58.000 0.030 0.000 0.915 196 F CB 2.223 41.226 39.000 0.005 0.000 1.186 196 F HN 0.632 nan 8.300 nan 0.000 0.456 197 H N 6.572 124.939 119.070 -1.172 0.000 2.759 197 H HA 0.327 4.879 4.556 -0.007 0.000 0.354 197 H C -2.416 172.247 175.328 -1.109 0.000 1.074 197 H CA -1.913 53.639 56.048 -0.826 0.000 1.226 197 H CB 2.833 32.327 29.762 -0.448 0.000 1.648 197 H HN 0.328 nan 8.280 nan 0.000 0.529 198 P HA -0.124 nan 4.420 nan 0.000 0.216 198 P C 1.412 178.627 177.300 -0.143 0.000 1.150 198 P CA 1.278 64.167 63.100 -0.353 0.000 0.843 198 P CB 0.419 31.975 31.700 -0.239 0.000 0.787 199 L N -2.234 118.987 121.223 -0.005 0.000 2.354 199 L HA 0.064 4.400 4.340 -0.007 0.000 0.212 199 L C 1.924 178.857 176.870 0.105 0.000 1.091 199 L CA 1.616 56.513 54.840 0.094 0.000 0.828 199 L CB -0.894 41.237 42.059 0.120 0.000 0.973 199 L HN 0.092 nan 8.230 nan 0.000 0.461 200 T N -4.592 110.008 114.554 0.075 0.000 3.044 200 T HA 0.231 4.577 4.350 -0.007 0.000 0.260 200 T C 1.317 175.981 174.700 -0.060 0.000 1.019 200 T CA -0.244 61.873 62.100 0.028 0.000 0.921 200 T CB 0.791 69.610 68.868 -0.082 0.000 1.053 200 T HN -0.006 nan 8.240 nan 0.000 0.533 201 I N 2.154 122.630 120.570 -0.158 0.000 4.828 201 I HA -0.302 3.863 4.170 -0.007 0.000 0.040 201 I C 0.544 176.571 176.117 -0.150 0.000 0.633 201 I CA 2.488 63.689 61.300 -0.165 0.000 0.495 201 I CB -1.926 36.112 38.000 0.063 0.000 0.501 201 I HN 0.669 nan 8.210 nan 0.000 0.152 202 D N 0.960 121.317 120.400 -0.071 0.000 2.582 202 D HA 0.360 4.996 4.640 -0.007 0.000 0.246 202 D C 0.224 176.467 176.300 -0.096 0.000 1.334 202 D CA 0.368 54.344 54.000 -0.041 0.000 0.805 202 D CB -0.306 40.507 40.800 0.023 0.000 1.087 202 D HN 0.699 nan 8.370 nan 0.000 0.499 203 C N -1.119 118.071 119.300 -0.183 0.000 3.259 203 C HA 0.873 5.329 4.460 -0.007 0.000 0.328 203 C C -0.683 174.114 174.990 -0.321 0.000 1.425 203 C CA -1.149 57.711 59.018 -0.264 0.000 1.465 203 C CB 1.920 29.411 27.740 -0.415 0.000 1.890 203 C HN 0.266 nan 8.230 nan 0.000 0.450 204 R N 0.117 120.438 120.500 -0.298 0.000 2.621 204 R HA 0.658 4.993 4.340 -0.007 0.000 0.292 204 R C -2.088 174.103 176.300 -0.182 0.000 0.969 204 R CA -0.346 55.636 56.100 -0.197 0.000 0.887 204 R CB 1.454 31.705 30.300 -0.083 0.000 1.180 204 R HN 0.879 nan 8.270 nan 0.000 0.450 205 Y N 1.768 122.125 120.300 0.094 0.000 2.429 205 Y HA 0.389 4.935 4.550 -0.007 0.000 0.342 205 Y C 0.159 176.148 175.900 0.147 0.000 1.004 205 Y CA -0.824 57.351 58.100 0.126 0.000 1.075 205 Y CB 2.249 40.764 38.460 0.093 0.000 1.214 205 Y HN 0.491 nan 8.280 nan 0.000 0.455 206 N N 3.769 122.690 118.700 0.368 0.000 2.371 206 N HA 0.392 5.128 4.740 -0.007 0.000 0.291 206 N C -2.093 173.502 175.510 0.141 0.000 1.053 206 N CA -0.358 52.840 53.050 0.246 0.000 0.870 206 N CB 1.319 39.997 38.487 0.318 0.000 1.503 206 N HN 0.676 nan 8.380 nan 0.000 0.485 207 L N 2.361 123.596 121.223 0.019 0.000 2.307 207 L HA 0.505 4.840 4.340 -0.007 0.000 0.284 207 L C 0.173 176.963 176.870 -0.134 0.000 1.023 207 L CA -0.729 54.008 54.840 -0.170 0.000 0.810 207 L CB 1.711 43.525 42.059 -0.409 0.000 1.231 207 L HN 0.530 nan 8.230 nan 0.000 0.423 208 T N -0.874 113.566 114.554 -0.190 0.000 2.892 208 T HA 0.527 4.873 4.350 -0.007 0.000 0.311 208 T C -0.526 174.112 174.700 -0.103 0.000 1.033 208 T CA -0.484 61.590 62.100 -0.043 0.000 0.991 208 T CB 0.216 69.099 68.868 0.025 0.000 0.981 208 T HN 0.101 nan 8.240 nan 0.000 0.457 209 F N 2.672 122.684 119.950 0.104 0.000 2.438 209 F HA 0.617 5.140 4.527 -0.007 0.000 0.356 209 F C 1.098 177.055 175.800 0.262 0.000 1.099 209 F CA -0.611 57.490 58.000 0.169 0.000 1.185 209 F CB 0.870 40.007 39.000 0.230 0.000 1.115 209 F HN 0.374 nan 8.300 nan 0.000 0.526 210 R N 1.203 121.900 120.500 0.328 0.000 2.795 210 R HA 0.390 4.725 4.340 -0.007 0.000 0.275 210 R C -1.200 175.140 176.300 0.066 0.000 0.981 210 R CA -1.047 55.207 56.100 0.256 0.000 0.917 210 R CB 1.555 31.947 30.300 0.153 0.000 1.202 210 R HN 0.531 nan 8.270 nan 0.000 0.469 211 Q N 1.030 120.863 119.800 0.055 0.000 2.465 211 Q HA 0.394 4.729 4.340 -0.007 0.000 0.237 211 Q C -0.229 175.687 176.000 -0.140 0.000 1.051 211 Q CA -0.205 55.542 55.803 -0.094 0.000 0.874 211 Q CB 1.289 30.012 28.738 -0.025 0.000 1.207 211 Q HN 0.850 nan 8.270 nan 0.000 0.508 212 A N 2.666 125.312 122.820 -0.289 0.000 2.140 212 A HA 0.303 4.619 4.320 -0.007 0.000 0.209 212 A C 0.969 178.376 177.584 -0.295 0.000 1.181 212 A CA 0.482 52.203 52.037 -0.527 0.000 0.824 212 A CB 0.322 18.582 19.000 -1.233 0.000 0.879 212 A HN 0.673 nan 8.150 nan 0.000 0.480 213 G N -0.905 107.789 108.800 -0.176 0.000 2.539 213 G HA2 0.601 4.557 3.960 -0.007 0.000 0.258 213 G HA3 0.601 4.557 3.960 -0.007 0.000 0.258 213 G C -0.281 174.582 174.900 -0.061 0.000 1.202 213 G CA 0.652 45.695 45.100 -0.096 0.000 0.851 213 G HN 0.964 nan 8.290 nan 0.000 0.556 214 K N 0.000 120.379 120.400 -0.035 0.000 2.780 214 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 214 K CA 0.000 nan 56.287 nan 0.000 0.838 214 K CB 0.000 nan 32.500 nan 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543