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 3brn_1_B DATA FIRST_RESID 6 DATA SEQUENCE QcDFGGPFQA YKSVNGPGNG GYYLRKTTKX GTPEcAYVLV PQNTLSEGQS DATA SEQUENCE TSFTYGKLQN GQMIQLTATV TVNGDKIEVT GAXXXLSGTT TVLFSDYRSc DATA SEQUENCE DVMRGPDGNY ELWVHSSAIN LQSYGccDTK FAQVAGGRPI HHTWQTYcPP DATA SEQUENCE LP 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 175.875 176.000 -0.209 0.000 1.003 6 Q CA 0.000 55.738 55.803 -0.108 0.000 1.022 6 Q CB 0.000 28.689 28.738 -0.083 0.000 1.108 7 c N 2.326 120.689 118.600 -0.396 0.000 2.340 7 c HA 0.436 4.215 4.570 -1.318 0.000 0.323 7 c C -0.613 172.951 174.090 -0.876 0.000 1.260 7 c CA -0.630 55.211 56.329 -0.813 0.000 1.464 7 c CB 0.843 42.404 42.510 -1.581 0.000 2.156 7 c HN 0.786 nan 8.230 nan 0.000 0.476 8 D N 1.476 121.599 120.400 -0.462 0.000 2.435 8 D HA 0.261 4.110 4.640 -1.318 0.000 0.230 8 D C 0.128 176.410 176.300 -0.029 0.000 1.215 8 D CA -0.335 53.545 54.000 -0.200 0.000 0.947 8 D CB 0.017 40.791 40.800 -0.044 0.000 1.048 8 D HN 0.444 nan 8.370 nan 0.000 0.512 9 F N 1.245 121.307 119.950 0.187 0.000 2.731 9 F HA 0.288 4.026 4.527 -1.315 0.000 0.304 9 F C 1.721 177.726 175.800 0.342 0.000 1.133 9 F CA -0.424 57.767 58.000 0.318 0.000 1.380 9 F CB 0.023 39.084 39.000 0.102 0.000 1.079 9 F HN 0.271 nan 8.300 nan 0.000 0.550 10 G N 0.307 109.289 108.800 0.303 0.000 2.333 10 G HA2 0.450 3.619 3.960 -1.318 0.000 0.290 10 G HA3 0.450 3.619 3.960 -1.318 0.000 0.290 10 G C 0.641 175.506 174.900 -0.058 0.000 1.150 10 G CA -0.090 45.095 45.100 0.141 0.000 0.895 10 G HN 0.366 nan 8.290 nan 0.000 0.444 11 G N 2.656 111.368 108.800 -0.147 0.000 2.580 11 G HA2 0.548 3.717 3.960 -1.318 0.000 0.225 11 G HA3 0.548 3.717 3.960 -1.318 0.000 0.225 11 G C -1.404 173.271 174.900 -0.374 0.000 1.521 11 G CA -0.490 44.246 45.100 -0.606 0.000 1.068 11 G HN 0.676 nan 8.290 nan 0.000 0.564 12 P HA 0.446 nan 4.420 nan 0.000 0.276 12 P C -1.445 175.583 177.300 -0.453 0.000 1.252 12 P CA -0.353 62.596 63.100 -0.252 0.000 0.802 12 P CB 0.959 32.610 31.700 -0.083 0.000 1.035 13 F N -0.468 119.523 119.950 0.070 0.000 2.450 13 F HA 0.358 4.097 4.527 -1.314 0.000 0.332 13 F C 0.838 176.666 175.800 0.047 0.000 1.093 13 F CA -0.393 57.665 58.000 0.096 0.000 1.003 13 F CB 1.624 40.666 39.000 0.070 0.000 1.151 13 F HN 0.161 nan 8.300 nan 0.000 0.474 14 Q N 1.614 121.511 119.800 0.161 0.000 2.347 14 Q HA 0.508 4.058 4.340 -1.318 0.000 0.262 14 Q C 0.695 176.558 176.000 -0.228 0.000 0.980 14 Q CA -0.531 55.202 55.803 -0.116 0.000 0.867 14 Q CB 1.879 30.387 28.738 -0.384 0.000 1.242 14 Q HN 0.855 nan 8.270 nan 0.000 0.453 15 A N 2.822 125.595 122.820 -0.078 0.000 1.948 15 A HA -0.275 3.255 4.320 -1.318 0.000 0.220 15 A C 1.653 179.138 177.584 -0.166 0.000 1.177 15 A CA 2.053 54.031 52.037 -0.098 0.000 0.636 15 A CB -0.737 18.239 19.000 -0.041 0.000 0.815 15 A HN 0.930 nan 8.150 nan 0.000 0.449 16 Y N -1.207 118.988 120.300 -0.175 0.000 2.286 16 Y HA 0.121 3.880 4.550 -1.317 0.000 0.293 16 Y C 1.959 177.717 175.900 -0.237 0.000 1.124 16 Y CA 1.216 59.206 58.100 -0.184 0.000 1.178 16 Y CB -0.474 37.899 38.460 -0.145 0.000 1.010 16 Y HN 0.121 nan 8.280 nan 0.000 0.536 17 K N 0.394 120.086 120.400 -1.180 0.000 2.147 17 K HA -0.150 3.379 4.320 -1.318 0.000 0.205 17 K C 2.510 178.715 176.600 -0.658 0.000 1.049 17 K CA 1.390 57.025 56.287 -1.088 0.000 0.936 17 K CB -0.230 31.188 32.500 -1.803 0.000 0.722 17 K HN 0.417 nan 8.250 nan 0.000 0.446 18 S N 0.274 115.690 115.700 -0.472 0.000 2.387 18 S HA -0.071 3.608 4.470 -1.318 0.000 0.226 18 S C 1.968 176.407 174.600 -0.268 0.000 1.026 18 S CA 0.764 58.857 58.200 -0.178 0.000 0.972 18 S CB -0.033 63.087 63.200 -0.132 0.000 0.814 18 S HN 0.055 nan 8.310 nan 0.000 0.477 19 V N 2.976 122.728 119.914 -0.270 0.000 2.358 19 V HA -0.091 3.238 4.120 -1.318 0.000 0.246 19 V C 2.297 178.307 176.094 -0.139 0.000 1.047 19 V CA 1.812 63.951 62.300 -0.267 0.000 1.035 19 V CB -0.785 30.893 31.823 -0.240 0.000 0.658 19 V HN 0.527 nan 8.190 nan 0.000 0.452 20 N N 0.120 118.771 118.700 -0.082 0.000 2.309 20 N HA -0.015 3.934 4.740 -1.318 0.000 0.182 20 N C 1.474 177.030 175.510 0.078 0.000 1.018 20 N CA 1.083 54.136 53.050 0.005 0.000 0.876 20 N CB -0.444 38.042 38.487 -0.001 0.000 0.972 20 N HN 0.532 nan 8.380 nan 0.000 0.434 21 G N 1.750 110.591 108.800 0.067 0.000 2.627 21 G HA2 -0.279 2.890 3.960 -1.318 0.000 0.312 21 G HA3 -0.279 2.890 3.960 -1.318 0.000 0.312 21 G C -1.706 173.262 174.900 0.113 0.000 1.299 21 G CA 0.603 45.826 45.100 0.204 0.000 0.989 21 G HN 0.269 nan 8.290 nan 0.000 0.547 22 P HA 0.168 nan 4.420 nan 0.000 0.249 22 P C 1.084 178.390 177.300 0.010 0.000 1.241 22 P CA 1.685 64.766 63.100 -0.031 0.000 0.781 22 P CB -0.089 31.479 31.700 -0.220 0.000 1.088 23 G N 0.684 109.525 108.800 0.068 0.000 2.136 23 G HA2 -0.233 2.936 3.960 -1.318 0.000 0.242 23 G HA3 -0.233 2.936 3.960 -1.318 0.000 0.242 23 G C -0.170 174.782 174.900 0.087 0.000 0.989 23 G CA 0.163 45.305 45.100 0.071 0.000 0.682 23 G HN 0.692 nan 8.290 nan 0.000 0.522 24 N N -2.204 116.577 118.700 0.135 0.000 2.961 24 N HA 0.724 4.673 4.740 -1.318 0.000 0.245 24 N C 0.783 176.438 175.510 0.241 0.000 1.404 24 N CA 0.773 53.911 53.050 0.146 0.000 0.880 24 N CB 0.895 39.444 38.487 0.104 0.000 1.461 24 N HN 1.764 nan 8.380 nan 0.000 0.510 25 G N -0.678 108.189 108.800 0.112 0.000 2.527 25 G HA2 0.354 3.523 3.960 -1.318 0.000 0.268 25 G HA3 0.354 3.523 3.960 -1.318 0.000 0.268 25 G C 0.074 174.925 174.900 -0.082 0.000 1.175 25 G CA 0.560 45.637 45.100 -0.038 0.000 0.962 25 G HN 1.914 nan 8.290 nan 0.000 0.560 26 G N -2.852 105.735 108.800 -0.355 0.000 2.554 26 G HA2 0.685 3.855 3.960 -1.318 0.000 0.306 26 G HA3 0.685 3.855 3.960 -1.318 0.000 0.306 26 G C -1.916 172.779 174.900 -0.342 0.000 1.320 26 G CA -0.270 44.753 45.100 -0.128 0.000 0.800 26 G HN 1.074 nan 8.290 nan 0.000 0.481 27 Y N -0.695 119.597 120.300 -0.014 0.000 2.425 27 Y HA 0.593 4.350 4.550 -1.321 0.000 0.344 27 Y C -0.679 175.382 175.900 0.268 0.000 0.969 27 Y CA -0.649 57.533 58.100 0.136 0.000 1.052 27 Y CB 2.317 40.945 38.460 0.280 0.000 1.215 27 Y HN 0.485 nan 8.280 nan 0.000 0.451 28 Y N 2.520 123.010 120.300 0.317 0.000 2.320 28 Y HA 0.317 4.076 4.550 -1.318 0.000 0.324 28 Y C -0.167 175.711 175.900 -0.037 0.000 1.190 28 Y CA -0.924 57.303 58.100 0.211 0.000 1.215 28 Y CB 1.027 39.506 38.460 0.032 0.000 1.221 28 Y HN 0.411 nan 8.280 nan 0.000 0.486 29 L N 4.212 125.287 121.223 -0.246 0.000 2.433 29 L HA 0.244 3.793 4.340 -1.318 0.000 0.284 29 L C 1.047 177.723 176.870 -0.323 0.000 1.120 29 L CA 0.045 54.344 54.840 -0.902 0.000 0.879 29 L CB 0.147 41.610 42.059 -0.994 0.000 1.232 29 L HN 0.672 nan 8.230 nan 0.000 0.454 30 R N 3.968 124.272 120.500 -0.327 0.000 2.062 30 R HA 0.179 3.728 4.340 -1.318 0.000 0.226 30 R C -0.175 176.046 176.300 -0.132 0.000 1.125 30 R CA 1.456 57.462 56.100 -0.156 0.000 0.966 30 R CB 0.267 30.409 30.300 -0.265 0.000 0.861 30 R HN 0.627 nan 8.270 nan 0.000 0.433 31 K N -1.231 118.974 120.400 -0.324 0.000 2.502 31 K HA 0.389 3.918 4.320 -1.318 0.000 0.257 31 K C -1.069 175.421 176.600 -0.182 0.000 0.938 31 K CA -0.686 55.427 56.287 -0.290 0.000 0.819 31 K CB 2.309 34.539 32.500 -0.450 0.000 1.333 31 K HN 0.046 nan 8.250 nan 0.000 0.434 32 T N -1.389 113.171 114.554 0.011 0.000 2.637 32 T HA 0.304 3.863 4.350 -1.318 0.000 0.303 32 T C -0.211 174.566 174.700 0.128 0.000 1.288 32 T CA 0.174 62.331 62.100 0.096 0.000 1.040 32 T CB 1.298 70.153 68.868 -0.021 0.000 1.644 32 T HN 0.767 nan 8.240 nan 0.000 0.480 33 T N -1.612 112.966 114.554 0.040 0.000 2.993 33 T HA 0.405 3.964 4.350 -1.318 0.000 0.260 33 T C 0.728 175.308 174.700 -0.200 0.000 0.939 33 T CA -0.062 62.027 62.100 -0.019 0.000 0.886 33 T CB -0.051 68.836 68.868 0.031 0.000 1.209 33 T HN 0.541 nan 8.240 nan 0.000 0.518 37 T N 2.004 116.558 114.554 0.000 0.000 2.930 37 T HA 0.485 4.044 4.350 -1.318 0.000 0.306 37 T C -1.820 172.915 174.700 0.058 0.000 1.045 37 T CA -0.618 61.496 62.100 0.023 0.000 1.134 37 T CB 0.575 69.445 68.868 0.004 0.000 0.961 37 T HN 0.042 nan 8.240 nan 0.000 0.545 38 P HA 0.158 nan 4.420 nan 0.000 0.265 38 P C -0.287 177.079 177.300 0.110 0.000 1.193 38 P CA -0.094 63.061 63.100 0.091 0.000 0.765 38 P CB 0.294 32.054 31.700 0.099 0.000 0.823 39 E N 1.184 121.457 120.200 0.121 0.000 2.415 39 E HA 0.010 3.569 4.350 -1.318 0.000 0.262 39 E C 0.104 176.808 176.600 0.174 0.000 1.038 39 E CA 0.002 56.486 56.400 0.140 0.000 0.921 39 E CB -0.043 29.762 29.700 0.176 0.000 0.950 39 E HN 0.473 nan 8.360 nan 0.000 0.438 40 c N 1.986 120.693 118.600 0.178 0.000 4.397 40 c HA -0.174 3.605 4.570 -1.318 0.000 0.291 40 c C 0.939 175.276 174.090 0.410 0.000 1.408 40 c CA 0.059 56.565 56.329 0.295 0.000 1.971 40 c CB -2.994 39.683 42.510 0.279 0.000 1.258 40 c HN 0.819 nan 8.230 nan 0.000 0.795 41 A N 0.192 123.187 122.820 0.292 0.000 2.483 41 A HA 0.541 4.070 4.320 -1.318 0.000 0.238 41 A C -0.256 177.571 177.584 0.406 0.000 1.070 41 A CA 1.108 53.312 52.037 0.278 0.000 0.770 41 A CB 0.221 19.319 19.000 0.163 0.000 1.008 41 A HN 1.852 nan 8.150 nan 0.000 0.497 42 Y N -0.967 119.528 120.300 0.326 0.000 2.638 42 Y HA 0.648 4.405 4.550 -1.321 0.000 0.335 42 Y C -0.691 175.470 175.900 0.435 0.000 1.155 42 Y CA -1.104 57.205 58.100 0.348 0.000 1.046 42 Y CB 0.844 39.343 38.460 0.064 0.000 1.303 42 Y HN 1.061 nan 8.280 nan 0.000 0.460 43 V N 0.255 120.471 119.914 0.505 0.000 3.001 43 V HA 0.754 4.084 4.120 -1.318 0.000 0.314 43 V C -1.239 175.109 176.094 0.423 0.000 1.099 43 V CA -1.300 61.232 62.300 0.386 0.000 0.989 43 V CB 1.868 33.846 31.823 0.259 0.000 1.040 43 V HN 0.943 nan 8.190 nan 0.000 0.434 44 L N 2.961 124.414 121.223 0.383 0.000 2.325 44 L HA 0.674 4.223 4.340 -1.318 0.000 0.278 44 L C 0.288 177.309 176.870 0.253 0.000 1.023 44 L CA -1.198 53.807 54.840 0.275 0.000 0.811 44 L CB 1.874 44.069 42.059 0.226 0.000 1.249 44 L HN 0.852 nan 8.230 nan 0.000 0.431 45 V N 0.487 120.528 119.914 0.211 0.000 2.872 45 V HA 0.184 3.513 4.120 -1.318 0.000 0.307 45 V C -2.192 173.991 176.094 0.149 0.000 1.072 45 V CA -1.273 61.131 62.300 0.173 0.000 1.148 45 V CB -0.440 31.498 31.823 0.192 0.000 0.954 45 V HN 0.584 nan 8.190 nan 0.000 0.490 46 P HA 0.154 nan 4.420 nan 0.000 0.268 46 P C 0.365 177.723 177.300 0.097 0.000 1.208 46 P CA 0.016 63.191 63.100 0.125 0.000 0.777 46 P CB 0.363 32.111 31.700 0.080 0.000 0.875 47 Q N 0.476 120.330 119.800 0.089 0.000 2.297 47 Q HA -0.055 3.494 4.340 -1.318 0.000 0.204 47 Q C 0.619 176.650 176.000 0.051 0.000 0.962 47 Q CA 0.828 56.670 55.803 0.066 0.000 0.879 47 Q CB -0.069 28.703 28.738 0.057 0.000 0.947 47 Q HN 0.569 nan 8.270 nan 0.000 0.462 48 N N -0.592 118.136 118.700 0.048 0.000 2.319 48 N HA 0.125 4.074 4.740 -1.318 0.000 0.305 48 N C -1.020 174.510 175.510 0.032 0.000 1.103 48 N CA -0.358 52.713 53.050 0.035 0.000 0.815 48 N CB 1.353 39.855 38.487 0.025 0.000 1.288 48 N HN -0.299 nan 8.380 nan 0.000 0.493 49 T N 1.808 116.378 114.554 0.027 0.000 2.871 49 T HA 0.105 3.665 4.350 -1.318 0.000 0.296 49 T C 0.662 175.371 174.700 0.016 0.000 0.998 49 T CA 0.011 62.128 62.100 0.029 0.000 1.162 49 T CB -0.064 68.820 68.868 0.027 0.000 0.947 49 T HN 0.287 nan 8.240 nan 0.000 0.536 50 L N 2.761 124.001 121.223 0.029 0.000 2.375 50 L HA 0.428 3.977 4.340 -1.318 0.000 0.271 50 L C 0.820 177.658 176.870 -0.053 0.000 1.107 50 L CA -0.419 54.421 54.840 -0.000 0.000 0.806 50 L CB 1.315 43.386 42.059 0.021 0.000 1.146 50 L HN 0.596 nan 8.230 nan 0.000 0.447 51 S N 0.119 115.689 115.700 -0.216 0.000 2.739 51 S HA 0.259 3.938 4.470 -1.318 0.000 0.306 51 S C -0.720 173.486 174.600 -0.656 0.000 1.115 51 S CA -0.652 57.225 58.200 -0.538 0.000 0.985 51 S CB 1.722 64.723 63.200 -0.332 0.000 1.133 51 S HN 0.554 nan 8.310 nan 0.000 0.541 52 E N 0.445 120.119 120.200 -0.876 0.000 2.493 52 E HA 0.360 3.919 4.350 -1.318 0.000 0.255 52 E C 1.014 177.479 176.600 -0.225 0.000 0.999 52 E CA 1.335 57.452 56.400 -0.473 0.000 0.934 52 E CB -0.314 29.192 29.700 -0.324 0.000 0.940 52 E HN 0.837 nan 8.360 nan 0.000 0.473 53 G N 3.492 112.214 108.800 -0.129 0.000 2.176 53 G HA2 -0.297 2.872 3.960 -1.318 0.000 0.253 53 G HA3 -0.297 2.872 3.960 -1.318 0.000 0.253 53 G C 0.170 175.025 174.900 -0.074 0.000 0.979 53 G CA 0.336 45.387 45.100 -0.082 0.000 0.641 53 G HN 0.555 nan 8.290 nan 0.000 0.530 54 Q N 0.250 119.996 119.800 -0.090 0.000 2.256 54 Q HA 0.613 4.162 4.340 -1.318 0.000 0.232 54 Q C 0.287 176.262 176.000 -0.042 0.000 0.965 54 Q CA 0.243 56.006 55.803 -0.066 0.000 0.908 54 Q CB 1.599 30.290 28.738 -0.079 0.000 1.209 54 Q HN 0.645 nan 8.270 nan 0.000 0.489 55 S N 0.032 115.717 115.700 -0.024 0.000 2.526 55 S HA 0.714 4.393 4.470 -1.318 0.000 0.293 55 S C -0.747 173.860 174.600 0.012 0.000 1.092 55 S CA -0.487 57.710 58.200 -0.006 0.000 0.980 55 S CB 2.324 65.525 63.200 0.002 0.000 1.048 55 S HN 0.579 nan 8.310 nan 0.000 0.483 56 T N 0.750 115.326 114.554 0.037 0.000 2.754 56 T HA 0.617 4.176 4.350 -1.318 0.000 0.296 56 T C -0.777 173.999 174.700 0.127 0.000 1.205 56 T CA -0.450 61.688 62.100 0.063 0.000 1.009 56 T CB 1.652 70.551 68.868 0.053 0.000 1.368 56 T HN 0.799 nan 8.240 nan 0.000 0.509 57 S N 0.502 116.277 115.700 0.125 0.000 2.586 57 S HA 0.749 4.428 4.470 -1.318 0.000 0.274 57 S C -1.082 173.671 174.600 0.255 0.000 1.281 57 S CA -0.575 57.717 58.200 0.152 0.000 1.035 57 S CB -0.230 63.012 63.200 0.070 0.000 0.962 57 S HN 0.511 nan 8.310 nan 0.000 0.512 58 F N 0.299 120.279 119.950 0.050 0.000 2.631 58 F HA 0.644 4.379 4.527 -1.321 0.000 0.308 58 F C -0.664 175.203 175.800 0.112 0.000 1.097 58 F CA -0.864 57.174 58.000 0.064 0.000 0.952 58 F CB 0.859 39.884 39.000 0.041 0.000 1.307 58 F HN 0.314 nan 8.300 nan 0.000 0.450 59 T N 2.980 117.535 114.554 0.002 0.000 2.837 59 T HA 0.564 4.123 4.350 -1.318 0.000 0.285 59 T C -1.177 173.514 174.700 -0.014 0.000 0.984 59 T CA -0.172 61.866 62.100 -0.103 0.000 1.049 59 T CB 0.751 69.635 68.868 0.025 0.000 0.947 59 T HN 0.683 nan 8.240 nan 0.000 0.472 60 Y N 0.161 120.274 120.300 -0.311 0.000 2.705 60 Y HA 0.939 4.697 4.550 -1.320 0.000 0.332 60 Y C 0.066 175.613 175.900 -0.587 0.000 1.157 60 Y CA -1.150 56.710 58.100 -0.399 0.000 1.091 60 Y CB 1.076 39.409 38.460 -0.211 0.000 1.301 60 Y HN 0.900 nan 8.280 nan 0.000 0.488 61 G N 0.432 108.737 108.800 -0.825 0.000 2.364 61 G HA2 0.560 3.730 3.960 -1.318 0.000 0.286 61 G HA3 0.560 3.730 3.960 -1.318 0.000 0.286 61 G C -2.040 172.766 174.900 -0.156 0.000 1.241 61 G CA -0.705 44.085 45.100 -0.517 0.000 0.887 61 G HN 1.146 nan 8.290 nan 0.000 0.484 62 K N -1.661 118.848 120.400 0.181 0.000 2.736 62 K HA 0.575 4.104 4.320 -1.318 0.000 0.290 62 K C -1.643 175.104 176.600 0.245 0.000 1.033 62 K CA -1.009 55.435 56.287 0.262 0.000 0.852 62 K CB 1.352 33.951 32.500 0.165 0.000 1.494 62 K HN 0.962 nan 8.250 nan 0.000 0.378 63 L N 1.663 123.018 121.223 0.220 0.000 2.418 63 L HA 0.233 3.782 4.340 -1.318 0.000 0.274 63 L C -0.731 176.205 176.870 0.109 0.000 1.135 63 L CA 1.042 55.979 54.840 0.161 0.000 0.870 63 L CB 0.404 42.561 42.059 0.163 0.000 1.154 63 L HN 0.682 nan 8.230 nan 0.000 0.462 64 Q N 4.730 124.579 119.800 0.082 0.000 2.294 64 Q HA 0.340 3.889 4.340 -1.318 0.000 0.264 64 Q C -0.557 175.462 176.000 0.032 0.000 0.992 64 Q CA -0.440 55.394 55.803 0.052 0.000 0.747 64 Q CB 0.685 29.452 28.738 0.047 0.000 1.262 64 Q HN 0.837 nan 8.270 nan 0.000 0.452 65 N N 2.958 121.668 118.700 0.016 0.000 2.738 65 N HA -0.265 3.685 4.740 -1.318 0.000 0.249 65 N C 0.472 175.981 175.510 -0.002 0.000 1.047 65 N CA 0.429 53.480 53.050 0.001 0.000 0.707 65 N CB -1.010 37.479 38.487 0.004 0.000 0.937 65 N HN 1.067 nan 8.380 nan 0.000 0.545 66 G N -1.602 107.194 108.800 -0.006 0.000 2.184 66 G HA2 -0.363 2.807 3.960 -1.318 0.000 0.264 66 G HA3 -0.363 2.807 3.960 -1.318 0.000 0.264 66 G C -0.105 174.805 174.900 0.016 0.000 0.975 66 G CA 0.887 45.981 45.100 -0.010 0.000 0.642 66 G HN 0.475 nan 8.290 nan 0.000 0.536 67 Q N -0.527 119.290 119.800 0.029 0.000 2.399 67 Q HA 0.632 4.181 4.340 -1.318 0.000 0.276 67 Q C -0.052 175.989 176.000 0.068 0.000 1.098 67 Q CA -0.959 54.868 55.803 0.040 0.000 0.827 67 Q CB 1.372 30.127 28.738 0.028 0.000 1.386 67 Q HN 0.228 nan 8.270 nan 0.000 0.443 68 M N 2.782 122.427 119.600 0.075 0.000 2.077 68 M HA 0.345 4.034 4.480 -1.318 0.000 0.348 68 M C 0.190 176.564 176.300 0.122 0.000 1.252 68 M CA -0.338 55.038 55.300 0.126 0.000 1.096 68 M CB -0.497 32.144 32.600 0.068 0.000 1.568 68 M HN 0.550 nan 8.290 nan 0.000 0.456 69 I N 1.840 122.487 120.570 0.128 0.000 2.581 69 I HA 0.381 3.760 4.170 -1.318 0.000 0.288 69 I C -0.444 175.712 176.117 0.064 0.000 1.047 69 I CA -0.610 60.727 61.300 0.061 0.000 1.374 69 I CB 0.746 38.753 38.000 0.012 0.000 1.423 69 I HN 0.593 nan 8.210 nan 0.000 0.549 70 Q N 5.858 125.648 119.800 -0.017 0.000 2.340 70 Q HA 0.743 4.293 4.340 -1.318 0.000 0.268 70 Q C -1.240 174.603 176.000 -0.261 0.000 1.031 70 Q CA -0.703 55.042 55.803 -0.095 0.000 0.804 70 Q CB 2.842 31.578 28.738 -0.004 0.000 1.286 70 Q HN 0.625 nan 8.270 nan 0.000 0.448 71 L N 0.344 121.234 121.223 -0.555 0.000 2.257 71 L HA 0.714 4.263 4.340 -1.318 0.000 0.257 71 L C -0.302 176.222 176.870 -0.578 0.000 1.033 71 L CA -0.945 53.544 54.840 -0.585 0.000 0.835 71 L CB 2.494 44.102 42.059 -0.753 0.000 1.398 71 L HN 0.515 nan 8.230 nan 0.000 0.429 72 T N 0.336 114.709 114.554 -0.301 0.000 2.856 72 T HA 0.802 4.361 4.350 -1.318 0.000 0.283 72 T C -0.444 174.220 174.700 -0.060 0.000 1.008 72 T CA -0.397 61.588 62.100 -0.191 0.000 0.997 72 T CB 2.005 70.805 68.868 -0.113 0.000 0.992 72 T HN 0.721 nan 8.240 nan 0.000 0.454 73 A N 1.977 124.667 122.820 -0.216 0.000 2.525 73 A HA 0.926 4.455 4.320 -1.318 0.000 0.291 73 A C -0.727 176.841 177.584 -0.026 0.000 1.268 73 A CA -0.807 51.146 52.037 -0.141 0.000 0.712 73 A CB 1.225 20.087 19.000 -0.230 0.000 1.320 73 A HN 0.641 nan 8.150 nan 0.000 0.456 74 T N 0.240 114.889 114.554 0.158 0.000 2.824 74 T HA 0.569 4.128 4.350 -1.318 0.000 0.282 74 T C -1.128 173.749 174.700 0.296 0.000 0.993 74 T CA -0.327 61.909 62.100 0.227 0.000 0.967 74 T CB 1.301 70.230 68.868 0.102 0.000 0.960 74 T HN 1.145 nan 8.240 nan 0.000 0.441 75 V N 3.259 123.308 119.914 0.224 0.000 2.715 75 V HA 0.824 4.154 4.120 -1.318 0.000 0.310 75 V C -0.776 175.297 176.094 -0.035 0.000 1.054 75 V CA -0.152 62.135 62.300 -0.021 0.000 0.928 75 V CB 2.166 33.768 31.823 -0.369 0.000 1.007 75 V HN 1.006 nan 8.190 nan 0.000 0.437 76 T N 5.265 119.781 114.554 -0.062 0.000 2.876 76 T HA 0.634 4.193 4.350 -1.318 0.000 0.289 76 T C -0.819 173.844 174.700 -0.062 0.000 1.014 76 T CA -0.441 61.630 62.100 -0.048 0.000 0.986 76 T CB 1.594 70.445 68.868 -0.029 0.000 1.021 76 T HN 1.048 nan 8.240 nan 0.000 0.458 77 V N 0.725 120.613 119.914 -0.044 0.000 2.443 77 V HA 0.773 4.102 4.120 -1.318 0.000 0.293 77 V C -0.894 175.200 176.094 0.000 0.000 1.021 77 V CA -0.806 61.480 62.300 -0.022 0.000 0.848 77 V CB 1.164 32.995 31.823 0.014 0.000 0.998 77 V HN 0.897 nan 8.190 nan 0.000 0.424 78 N N 3.597 122.301 118.700 0.006 0.000 2.533 78 N HA 0.680 4.629 4.740 -1.318 0.000 0.289 78 N C 0.423 175.949 175.510 0.027 0.000 1.103 78 N CA 0.372 53.428 53.050 0.011 0.000 0.877 78 N CB 2.028 40.512 38.487 -0.005 0.000 1.419 78 N HN 1.398 nan 8.380 nan 0.000 0.517 79 G N 2.481 111.310 108.800 0.048 0.000 2.556 79 G HA2 -0.353 2.816 3.960 -1.318 0.000 0.283 79 G HA3 -0.353 2.816 3.960 -1.318 0.000 0.283 79 G C 0.067 175.004 174.900 0.062 0.000 1.177 79 G CA 0.643 45.776 45.100 0.054 0.000 0.978 79 G HN 0.707 nan 8.290 nan 0.000 0.554 80 D N 1.051 121.488 120.400 0.061 0.000 2.395 80 D HA 0.304 4.153 4.640 -1.318 0.000 0.226 80 D C 0.373 176.694 176.300 0.034 0.000 1.146 80 D CA 0.201 54.245 54.000 0.073 0.000 0.830 80 D CB 0.251 41.128 40.800 0.128 0.000 0.958 80 D HN 0.321 nan 8.370 nan 0.000 0.501 81 K N 0.687 121.095 120.400 0.013 0.000 2.206 81 K HA 0.461 3.990 4.320 -1.318 0.000 0.264 81 K C -0.215 176.357 176.600 -0.047 0.000 0.967 81 K CA -0.748 55.530 56.287 -0.014 0.000 0.844 81 K CB 2.099 34.594 32.500 -0.008 0.000 1.099 81 K HN 0.102 nan 8.250 nan 0.000 0.441 82 I N 1.728 122.248 120.570 -0.084 0.000 2.354 82 I HA 0.138 3.517 4.170 -1.318 0.000 0.286 82 I C 0.238 176.284 176.117 -0.119 0.000 1.007 82 I CA -0.373 60.846 61.300 -0.135 0.000 1.167 82 I CB 1.231 39.099 38.000 -0.221 0.000 1.320 82 I HN 0.471 nan 8.210 nan 0.000 0.458 83 E N 6.536 126.677 120.200 -0.099 0.000 2.113 83 E HA 0.461 4.020 4.350 -1.318 0.000 0.273 83 E C -1.416 175.143 176.600 -0.068 0.000 0.924 83 E CA -0.573 55.785 56.400 -0.070 0.000 0.764 83 E CB 1.435 31.110 29.700 -0.042 0.000 1.104 83 E HN 0.316 nan 8.360 nan 0.000 0.406 84 V N 4.036 123.917 119.914 -0.055 0.000 2.472 84 V HA 0.441 3.770 4.120 -1.318 0.000 0.290 84 V C -0.011 176.092 176.094 0.014 0.000 1.037 84 V CA -0.411 61.888 62.300 -0.001 0.000 0.908 84 V CB 1.753 33.580 31.823 0.006 0.000 0.985 84 V HN 0.867 nan 8.190 nan 0.000 0.454 85 T N 0.086 114.667 114.554 0.046 0.000 2.916 85 T HA 0.664 4.224 4.350 -1.318 0.000 0.298 85 T C 0.460 175.176 174.700 0.027 0.000 1.031 85 T CA 0.002 62.116 62.100 0.024 0.000 0.993 85 T CB 1.605 70.485 68.868 0.020 0.000 1.045 85 T HN 1.708 nan 8.240 nan 0.000 0.454 86 G N 0.699 109.503 108.800 0.007 0.000 2.131 86 G HA2 0.234 3.403 3.960 -1.318 0.000 0.223 86 G HA3 0.234 3.403 3.960 -1.318 0.000 0.223 86 G C 0.189 175.092 174.900 0.004 0.000 0.990 86 G CA -0.060 45.046 45.100 0.011 0.000 0.671 86 G HN 1.465 nan 8.290 nan 0.000 0.521 92 S N 0.767 116.429 115.700 -0.065 0.000 2.481 92 S HA 0.746 4.425 4.470 -1.318 0.000 0.276 92 S C 0.538 175.121 174.600 -0.028 0.000 1.247 92 S CA 0.371 58.545 58.200 -0.043 0.000 1.053 92 S CB 0.777 63.956 63.200 -0.034 0.000 0.925 92 S HN 0.668 nan 8.310 nan 0.000 0.491 93 G N 2.322 111.105 108.800 -0.028 0.000 2.332 93 G HA2 0.187 3.356 3.960 -1.318 0.000 0.265 93 G HA3 0.187 3.356 3.960 -1.318 0.000 0.265 93 G C -1.203 173.676 174.900 -0.036 0.000 1.329 93 G CA -0.877 44.208 45.100 -0.026 0.000 0.949 93 G HN 0.556 nan 8.290 nan 0.000 0.476 94 T N 1.388 115.923 114.554 -0.031 0.000 2.758 94 T HA 0.671 4.230 4.350 -1.318 0.000 0.285 94 T C -0.348 174.330 174.700 -0.036 0.000 0.981 94 T CA 0.020 62.098 62.100 -0.036 0.000 0.965 94 T CB 1.379 70.232 68.868 -0.025 0.000 0.927 94 T HN 0.612 nan 8.240 nan 0.000 0.448 95 T N 3.201 117.721 114.554 -0.056 0.000 2.823 95 T HA 0.512 4.072 4.350 -1.318 0.000 0.279 95 T C 0.002 174.677 174.700 -0.042 0.000 0.998 95 T CA -0.518 61.551 62.100 -0.052 0.000 0.994 95 T CB 1.324 70.129 68.868 -0.104 0.000 0.960 95 T HN 0.448 nan 8.240 nan 0.000 0.448 96 T N 2.583 117.135 114.554 -0.004 0.000 2.794 96 T HA 0.398 3.957 4.350 -1.318 0.000 0.280 96 T C 0.081 174.797 174.700 0.027 0.000 0.987 96 T CA -0.512 61.600 62.100 0.020 0.000 0.993 96 T CB 0.981 69.879 68.868 0.050 0.000 0.939 96 T HN 0.337 nan 8.240 nan 0.000 0.449 97 V N 6.091 126.017 119.914 0.019 0.000 2.356 97 V HA 0.146 3.475 4.120 -1.318 0.000 0.258 97 V C 1.315 177.414 176.094 0.009 0.000 1.065 97 V CA 0.009 62.305 62.300 -0.006 0.000 0.935 97 V CB -0.244 31.584 31.823 0.008 0.000 1.061 97 V HN 0.834 nan 8.190 nan 0.000 0.484 98 L N 4.219 125.431 121.223 -0.018 0.000 2.068 98 L HA 0.238 3.787 4.340 -1.318 0.000 0.204 98 L C 0.631 177.311 176.870 -0.317 0.000 1.076 98 L CA 1.449 56.280 54.840 -0.016 0.000 0.753 98 L CB -0.075 42.016 42.059 0.053 0.000 0.910 98 L HN 0.557 nan 8.230 nan 0.000 0.439 99 F N -0.748 118.857 119.950 -0.574 0.000 2.626 99 F HA 0.619 4.354 4.527 -1.320 0.000 0.311 99 F C -0.443 174.966 175.800 -0.651 0.000 1.088 99 F CA -0.619 56.814 58.000 -0.944 0.000 0.949 99 F CB 2.025 40.830 39.000 -0.325 0.000 1.322 99 F HN -0.174 nan 8.300 nan 0.000 0.461 100 S N 1.852 116.257 115.700 -2.158 0.000 2.633 100 S HA 0.288 3.967 4.470 -1.318 0.000 0.271 100 S C -1.563 172.184 174.600 -1.421 0.000 1.112 100 S CA -0.098 57.341 58.200 -1.269 0.000 0.828 100 S CB 1.135 63.997 63.200 -0.564 0.000 1.086 100 S HN 0.869 nan 8.310 nan 0.000 0.461 101 D N 0.626 120.619 120.400 -0.677 0.000 2.469 101 D HA 0.125 3.974 4.640 -1.318 0.000 0.215 101 D C -0.024 176.125 176.300 -0.252 0.000 1.154 101 D CA 0.029 53.766 54.000 -0.439 0.000 0.832 101 D CB -0.562 40.186 40.800 -0.086 0.000 1.008 101 D HN 0.568 nan 8.370 nan 0.000 0.506 102 Y N 0.330 120.566 120.300 -0.107 0.000 3.721 102 Y HA -0.264 3.495 4.550 -1.319 0.000 0.218 102 Y C 1.228 177.114 175.900 -0.024 0.000 1.188 102 Y CA 0.175 58.230 58.100 -0.075 0.000 1.607 102 Y CB -1.994 36.406 38.460 -0.100 0.000 1.496 102 Y HN 0.174 nan 8.280 nan 0.000 0.626 103 R N -1.229 119.342 120.500 0.119 0.000 2.756 103 R HA 0.286 3.835 4.340 -1.318 0.000 0.170 103 R C 1.534 177.802 176.300 -0.053 0.000 0.800 103 R CA 1.295 57.409 56.100 0.023 0.000 1.052 103 R CB -0.186 30.111 30.300 -0.004 0.000 1.437 103 R HN 0.288 nan 8.270 nan 0.000 0.607 104 S N -1.143 114.581 115.700 0.040 0.000 2.927 104 S HA 0.196 3.875 4.470 -1.318 0.000 0.246 104 S C -0.055 174.617 174.600 0.120 0.000 0.907 104 S CA -0.212 57.980 58.200 -0.014 0.000 1.326 104 S CB -0.958 62.212 63.200 -0.051 0.000 1.216 104 S HN 0.385 nan 8.310 nan 0.000 0.652 105 c N -0.283 118.472 118.600 0.258 0.000 3.289 105 c HA 0.859 4.638 4.570 -1.318 0.000 0.354 105 c C -2.117 172.097 174.090 0.208 0.000 1.201 105 c CA -0.603 55.874 56.329 0.247 0.000 1.199 105 c CB 0.980 43.575 42.510 0.142 0.000 1.511 105 c HN 0.389 nan 8.230 nan 0.000 0.506 106 D N 0.473 120.982 120.400 0.181 0.000 2.736 106 D HA 0.594 4.444 4.640 -1.318 0.000 0.223 106 D C -1.431 174.966 176.300 0.161 0.000 1.231 106 D CA -0.173 53.865 54.000 0.063 0.000 0.818 106 D CB 2.582 43.329 40.800 -0.089 0.000 1.587 106 D HN 0.576 nan 8.370 nan 0.000 0.463 107 V N 2.537 122.537 119.914 0.144 0.000 2.487 107 V HA 0.501 3.831 4.120 -1.318 0.000 0.298 107 V C -0.096 176.109 176.094 0.186 0.000 1.028 107 V CA -0.512 61.925 62.300 0.230 0.000 0.860 107 V CB 1.643 33.613 31.823 0.245 0.000 0.991 107 V HN 0.456 nan 8.190 nan 0.000 0.427 108 M N 3.805 123.576 119.600 0.284 0.000 2.690 108 M HA 0.599 4.288 4.480 -1.318 0.000 0.302 108 M C -0.470 176.017 176.300 0.311 0.000 1.234 108 M CA -0.750 54.682 55.300 0.221 0.000 0.853 108 M CB 2.239 34.942 32.600 0.171 0.000 1.748 108 M HN 0.537 nan 8.290 nan 0.000 0.469 109 R N 0.415 121.040 120.500 0.209 0.000 2.255 109 R HA 0.574 4.123 4.340 -1.318 0.000 0.326 109 R C 0.111 176.438 176.300 0.045 0.000 0.986 109 R CA -0.117 56.041 56.100 0.098 0.000 0.847 109 R CB 0.987 31.313 30.300 0.044 0.000 1.111 109 R HN 0.917 nan 8.270 nan 0.000 0.452 110 G N 4.176 112.994 108.800 0.030 0.000 2.653 110 G HA2 0.114 3.283 3.960 -1.318 0.000 0.265 110 G HA3 0.114 3.283 3.960 -1.318 0.000 0.265 110 G C -1.740 173.157 174.900 -0.005 0.000 1.237 110 G CA -1.120 44.008 45.100 0.048 0.000 0.946 110 G HN 0.449 nan 8.290 nan 0.000 0.522 111 P HA -0.065 nan 4.420 nan 0.000 0.214 111 P C 0.247 177.528 177.300 -0.030 0.000 1.163 111 P CA 1.353 64.443 63.100 -0.016 0.000 0.889 111 P CB 0.159 31.853 31.700 -0.010 0.000 0.790 112 D N -1.398 118.981 120.400 -0.035 0.000 2.390 112 D HA 0.292 4.141 4.640 -1.318 0.000 0.279 112 D C 0.916 177.167 176.300 -0.082 0.000 1.193 112 D CA -0.262 53.709 54.000 -0.048 0.000 1.112 112 D CB -1.178 39.598 40.800 -0.039 0.000 1.182 112 D HN -0.121 nan 8.370 nan 0.000 0.569 113 G N -0.366 108.381 108.800 -0.088 0.000 2.354 113 G HA2 0.395 3.564 3.960 -1.318 0.000 0.266 113 G HA3 0.395 3.564 3.960 -1.318 0.000 0.266 113 G C 0.027 174.867 174.900 -0.099 0.000 1.242 113 G CA 0.031 45.056 45.100 -0.125 0.000 0.923 113 G HN 0.249 nan 8.290 nan 0.000 0.476 114 N N 0.387 119.017 118.700 -0.116 0.000 2.991 114 N HA 0.057 4.006 4.740 -1.318 0.000 0.240 114 N C -1.242 174.090 175.510 -0.296 0.000 1.561 114 N CA -0.393 52.492 53.050 -0.275 0.000 1.215 114 N CB 0.132 38.482 38.487 -0.229 0.000 2.682 114 N HN 0.351 nan 8.380 nan 0.000 0.779 115 Y N 1.919 122.265 120.300 0.075 0.000 2.310 115 Y HA 0.463 4.217 4.550 -1.326 0.000 0.326 115 Y C 0.044 176.127 175.900 0.305 0.000 1.151 115 Y CA -0.033 58.159 58.100 0.153 0.000 1.195 115 Y CB 0.837 39.319 38.460 0.037 0.000 1.210 115 Y HN 0.088 nan 8.280 nan 0.000 0.483 116 E N 2.603 123.101 120.200 0.497 0.000 2.234 116 E HA 0.401 3.960 4.350 -1.318 0.000 0.266 116 E C -1.685 175.057 176.600 0.236 0.000 0.877 116 E CA -1.108 55.471 56.400 0.299 0.000 0.758 116 E CB 2.500 32.387 29.700 0.312 0.000 1.170 116 E HN 0.349 nan 8.360 nan 0.000 0.415 117 L N 3.489 124.545 121.223 -0.278 0.000 2.264 117 L HA 0.467 4.016 4.340 -1.318 0.000 0.289 117 L C -1.734 174.967 176.870 -0.282 0.000 1.044 117 L CA -0.206 54.410 54.840 -0.373 0.000 0.807 117 L CB 0.219 41.683 42.059 -0.993 0.000 1.192 117 L HN 0.489 nan 8.230 nan 0.000 0.425 118 W N 4.747 125.993 121.300 -0.090 0.000 2.573 118 W HA 0.716 4.598 4.660 -1.295 0.000 0.326 118 W C -0.917 175.623 176.519 0.035 0.000 1.049 118 W CA -0.601 56.750 57.345 0.010 0.000 1.220 118 W CB 1.937 31.428 29.460 0.051 0.000 1.373 118 W HN 0.214 nan 8.180 nan 0.000 0.507 119 V N 3.048 123.083 119.914 0.202 0.000 2.638 119 V HA 0.195 3.524 4.120 -1.318 0.000 0.306 119 V C 0.148 176.223 176.094 -0.031 0.000 1.052 119 V CA -1.187 61.075 62.300 -0.064 0.000 0.885 119 V CB 1.315 32.767 31.823 -0.619 0.000 0.999 119 V HN 0.529 nan 8.190 nan 0.000 0.424 120 H N 2.726 121.575 119.070 -0.369 0.000 2.871 120 H HA 0.017 3.782 4.556 -1.318 0.000 0.355 120 H C 1.476 176.656 175.328 -0.248 0.000 1.092 120 H CA 0.857 56.518 56.048 -0.645 0.000 1.420 120 H CB 1.562 30.925 29.762 -0.666 0.000 1.400 120 H HN 0.886 nan 8.280 nan 0.000 0.604 121 S N 2.254 117.593 115.700 -0.602 0.000 2.374 121 S HA -0.274 3.405 4.470 -1.318 0.000 0.227 121 S C 2.300 176.893 174.600 -0.013 0.000 1.037 121 S CA 1.550 59.628 58.200 -0.204 0.000 1.024 121 S CB -0.629 62.377 63.200 -0.323 0.000 0.861 121 S HN 0.712 nan 8.310 nan 0.000 0.456 122 S N 2.218 118.008 115.700 0.151 0.000 2.419 122 S HA 0.203 3.882 4.470 -1.318 0.000 0.233 122 S C 1.672 176.333 174.600 0.101 0.000 1.016 122 S CA 0.636 58.943 58.200 0.179 0.000 0.974 122 S CB -0.549 62.789 63.200 0.229 0.000 0.786 122 S HN 0.849 nan 8.310 nan 0.000 0.492 123 A N -0.083 122.789 122.820 0.086 0.000 2.431 123 A HA 0.521 4.050 4.320 -1.318 0.000 0.239 123 A C 1.589 179.199 177.584 0.042 0.000 1.230 123 A CA -0.199 51.875 52.037 0.062 0.000 0.928 123 A CB -0.407 18.634 19.000 0.067 0.000 1.006 123 A HN 0.429 nan 8.150 nan 0.000 0.520 124 I N 0.785 121.310 120.570 -0.076 0.000 2.361 124 I HA -0.182 3.198 4.170 -1.318 0.000 0.251 124 I C 0.825 176.777 176.117 -0.276 0.000 1.133 124 I CA 1.379 62.496 61.300 -0.305 0.000 1.413 124 I CB -0.355 37.311 38.000 -0.556 0.000 1.073 124 I HN 0.352 nan 8.210 nan 0.000 0.424 125 N N -0.002 118.635 118.700 -0.105 0.000 2.410 125 N HA 0.201 4.150 4.740 -1.318 0.000 0.231 125 N C -0.573 174.928 175.510 -0.014 0.000 1.172 125 N CA -0.053 52.974 53.050 -0.038 0.000 0.849 125 N CB -0.002 38.503 38.487 0.030 0.000 1.116 125 N HN 0.263 nan 8.380 nan 0.000 0.485 126 L N 0.227 121.443 121.223 -0.012 0.000 2.375 126 L HA 0.297 3.846 4.340 -1.318 0.000 0.268 126 L C 1.022 177.743 176.870 -0.248 0.000 1.058 126 L CA -0.729 54.059 54.840 -0.088 0.000 0.803 126 L CB 1.267 43.299 42.059 -0.045 0.000 1.212 126 L HN 0.133 nan 8.230 nan 0.000 0.451 127 Q N 0.469 120.138 119.800 -0.218 0.000 2.280 127 Q HA 0.160 3.709 4.340 -1.318 0.000 0.201 127 Q C -0.136 175.676 176.000 -0.313 0.000 0.890 127 Q CA 0.115 55.778 55.803 -0.233 0.000 0.947 127 Q CB 0.999 29.666 28.738 -0.118 0.000 1.081 127 Q HN 0.542 nan 8.270 nan 0.000 0.502 128 S N -0.164 115.289 115.700 -0.413 0.000 2.626 128 S HA 0.384 4.063 4.470 -1.318 0.000 0.275 128 S C -1.528 172.891 174.600 -0.301 0.000 1.175 128 S CA -0.521 57.480 58.200 -0.333 0.000 0.982 128 S CB 0.381 63.500 63.200 -0.135 0.000 1.093 128 S HN 0.120 nan 8.310 nan 0.000 0.472 129 Y N 4.121 124.425 120.300 0.007 0.000 2.897 129 Y HA 0.442 4.197 4.550 -1.325 0.000 0.372 129 Y C 1.734 177.663 175.900 0.048 0.000 1.034 129 Y CA -0.272 57.840 58.100 0.021 0.000 1.627 129 Y CB -0.061 38.408 38.460 0.016 0.000 1.474 129 Y HN 1.057 nan 8.280 nan 0.000 0.517 130 G N 0.309 109.187 108.800 0.130 0.000 2.648 130 G HA2 -0.408 2.761 3.960 -1.318 0.000 0.357 130 G HA3 -0.408 2.761 3.960 -1.318 0.000 0.357 130 G C 1.556 176.520 174.900 0.105 0.000 1.342 130 G CA 0.805 45.964 45.100 0.098 0.000 0.978 130 G HN 0.479 nan 8.290 nan 0.000 0.532 131 c N -0.176 118.478 118.600 0.091 0.000 2.432 131 c HA -0.007 3.772 4.570 -1.318 0.000 0.280 131 c C 3.179 177.268 174.090 -0.001 0.000 1.353 131 c CA 1.217 57.543 56.329 -0.004 0.000 1.766 131 c CB -1.728 40.677 42.510 -0.175 0.000 1.924 131 c HN 0.670 nan 8.230 nan 0.000 0.509 132 c N -0.154 118.561 118.600 0.191 0.000 2.453 132 c HA -0.114 3.665 4.570 -1.318 0.000 0.277 132 c C 2.356 176.567 174.090 0.203 0.000 1.262 132 c CA 1.329 57.807 56.329 0.248 0.000 1.718 132 c CB -1.361 41.327 42.510 0.297 0.000 2.031 132 c HN 0.588 nan 8.230 nan 0.000 0.480 133 D N 0.412 120.949 120.400 0.228 0.000 2.172 133 D HA -0.141 3.708 4.640 -1.318 0.000 0.196 133 D C 2.101 178.487 176.300 0.142 0.000 0.999 133 D CA 1.911 56.035 54.000 0.207 0.000 0.856 133 D CB -0.014 40.864 40.800 0.132 0.000 0.934 133 D HN 0.471 nan 8.370 nan 0.000 0.453 134 T N -0.942 113.662 114.554 0.084 0.000 2.894 134 T HA -0.072 3.487 4.350 -1.318 0.000 0.258 134 T C 1.781 176.409 174.700 -0.121 0.000 1.043 134 T CA 0.966 63.081 62.100 0.025 0.000 1.141 134 T CB -0.105 68.825 68.868 0.104 0.000 0.873 134 T HN -0.022 nan 8.240 nan 0.000 0.449 135 K N 1.284 121.560 120.400 -0.208 0.000 2.097 135 K HA 0.058 3.587 4.320 -1.318 0.000 0.205 135 K C 1.732 178.198 176.600 -0.223 0.000 1.050 135 K CA 1.007 57.014 56.287 -0.467 0.000 0.938 135 K CB -0.769 31.468 32.500 -0.438 0.000 0.718 135 K HN 0.327 nan 8.250 nan 0.000 0.442 136 F N 0.460 120.315 119.950 -0.158 0.000 2.259 136 F HA 0.082 3.805 4.527 -1.341 0.000 0.298 136 F C 1.803 177.528 175.800 -0.126 0.000 1.088 136 F CA 1.112 59.044 58.000 -0.113 0.000 1.358 136 F CB -0.432 38.567 39.000 -0.001 0.000 1.040 136 F HN 0.071 nan 8.300 nan 0.000 0.505 137 A N -0.096 122.699 122.820 -0.041 0.000 1.978 137 A HA -0.234 3.296 4.320 -1.318 0.000 0.220 137 A C 2.095 179.540 177.584 -0.232 0.000 1.170 137 A CA 1.994 53.962 52.037 -0.116 0.000 0.636 137 A CB -0.645 18.339 19.000 -0.025 0.000 0.810 137 A HN 0.610 nan 8.150 nan 0.000 0.448 138 Q N -0.692 118.936 119.800 -0.287 0.000 2.250 138 Q HA -0.005 3.544 4.340 -1.318 0.000 0.200 138 Q C 2.030 177.812 176.000 -0.363 0.000 0.941 138 Q CA 1.295 56.921 55.803 -0.296 0.000 0.872 138 Q CB -0.084 28.457 28.738 -0.329 0.000 0.965 138 Q HN 0.690 nan 8.270 nan 0.000 0.480 139 V N -2.720 116.881 119.914 -0.522 0.000 2.878 139 V HA 0.243 3.572 4.120 -1.318 0.000 0.250 139 V C 1.342 176.954 176.094 -0.803 0.000 1.075 139 V CA 0.980 62.812 62.300 -0.779 0.000 1.096 139 V CB -0.098 31.039 31.823 -1.144 0.000 0.724 139 V HN 0.147 nan 8.190 nan 0.000 0.467 140 A N 1.006 123.423 122.820 -0.672 0.000 2.911 140 A HA 0.735 4.264 4.320 -1.318 0.000 0.304 140 A C 0.829 178.231 177.584 -0.303 0.000 1.144 140 A CA 0.266 52.032 52.037 -0.451 0.000 0.988 140 A CB -0.778 17.769 19.000 -0.756 0.000 1.141 140 A HN 0.606 nan 8.150 nan 0.000 0.552 141 G N -1.598 107.068 108.800 -0.222 0.000 2.415 141 G HA2 0.495 3.664 3.960 -1.318 0.000 0.269 141 G HA3 0.495 3.664 3.960 -1.318 0.000 0.269 141 G C 1.160 176.014 174.900 -0.077 0.000 1.209 141 G CA 0.208 45.225 45.100 -0.139 0.000 0.835 141 G HN 1.514 nan 8.290 nan 0.000 0.534 142 G N 1.610 110.380 108.800 -0.049 0.000 2.609 142 G HA2 -0.336 2.833 3.960 -1.318 0.000 0.235 142 G HA3 -0.336 2.833 3.960 -1.318 0.000 0.235 142 G C 0.960 175.855 174.900 -0.008 0.000 1.177 142 G CA 0.743 45.830 45.100 -0.022 0.000 0.707 142 G HN 0.898 nan 8.290 nan 0.000 0.513 143 R N 2.109 122.601 120.500 -0.013 0.000 2.861 143 R HA 0.391 3.941 4.340 -1.318 0.000 0.268 143 R C -1.819 174.499 176.300 0.030 0.000 1.027 143 R CA -0.314 55.793 56.100 0.012 0.000 1.163 143 R CB -0.136 30.174 30.300 0.017 0.000 1.060 143 R HN 0.339 nan 8.270 nan 0.000 0.483 144 P HA 0.107 nan 4.420 nan 0.000 0.275 144 P C -0.660 176.710 177.300 0.116 0.000 1.227 144 P CA 0.315 63.461 63.100 0.076 0.000 0.781 144 P CB 0.638 32.395 31.700 0.095 0.000 0.906 145 I N 3.112 123.734 120.570 0.087 0.000 2.389 145 I HA 0.215 3.594 4.170 -1.318 0.000 0.288 145 I C 0.135 176.217 176.117 -0.057 0.000 0.999 145 I CA -0.840 60.497 61.300 0.063 0.000 1.129 145 I CB 1.005 39.027 38.000 0.036 0.000 1.288 145 I HN 0.346 nan 8.210 nan 0.000 0.444 146 H N 4.604 123.605 119.070 -0.116 0.000 2.527 146 H HA 0.311 4.910 4.556 0.072 0.000 0.321 146 H C -0.337 174.848 175.328 -0.238 0.000 1.087 146 H CA -0.168 55.822 56.048 -0.097 0.000 1.337 146 H CB 0.615 30.366 29.762 -0.018 0.000 1.440 146 H HN 0.354 nan 8.280 nan 0.000 0.490 147 H N 3.630 122.768 119.070 0.114 0.000 2.818 147 H HA 0.084 3.829 4.556 -1.352 0.000 0.269 147 H C 0.539 175.901 175.328 0.057 0.000 1.277 147 H CA -0.089 56.005 56.048 0.077 0.000 1.290 147 H CB 0.543 30.332 29.762 0.045 0.000 1.479 147 H HN 0.738 nan 8.280 nan 0.000 0.507 148 T N 1.415 116.033 114.554 0.107 0.000 2.942 148 T HA -0.135 3.424 4.350 -1.318 0.000 0.265 148 T C 0.742 175.494 174.700 0.086 0.000 1.062 148 T CA 0.435 62.585 62.100 0.084 0.000 1.139 148 T CB 0.166 69.054 68.868 0.033 0.000 0.883 148 T HN 0.497 nan 8.240 nan 0.000 0.468 149 W N 3.379 124.636 121.300 -0.071 0.000 2.322 149 W HA 0.359 4.221 4.660 -1.329 0.000 0.307 149 W C -0.305 176.090 176.519 -0.206 0.000 1.220 149 W CA -0.675 56.580 57.345 -0.150 0.000 1.210 149 W CB 0.475 29.813 29.460 -0.203 0.000 1.223 149 W HN -0.004 nan 8.180 nan 0.000 0.511 150 Q N 2.837 121.875 119.800 -1.271 0.000 2.445 150 Q HA 0.137 3.687 4.340 -1.318 0.000 0.281 150 Q C 0.791 175.552 176.000 -2.065 0.000 1.101 150 Q CA -0.575 54.345 55.803 -1.471 0.000 0.833 150 Q CB 1.592 29.374 28.738 -1.593 0.000 1.416 150 Q HN 0.562 nan 8.270 nan 0.000 0.451 151 T N -0.214 113.530 114.554 -1.350 0.000 2.881 151 T HA -0.144 3.415 4.350 -1.318 0.000 0.270 151 T C 1.313 175.688 174.700 -0.541 0.000 1.068 151 T CA 1.701 63.298 62.100 -0.839 0.000 1.131 151 T CB -0.195 68.455 68.868 -0.362 0.000 0.871 151 T HN 0.563 nan 8.240 nan 0.000 0.479 152 Y N -0.743 119.318 120.300 -0.398 0.000 2.462 152 Y HA 0.489 4.245 4.550 -1.323 0.000 0.293 152 Y C 0.686 176.455 175.900 -0.218 0.000 1.195 152 Y CA -1.526 56.433 58.100 -0.236 0.000 1.276 152 Y CB -1.082 37.276 38.460 -0.170 0.000 1.082 152 Y HN 0.048 nan 8.280 nan 0.000 0.514 153 c N 4.193 122.621 118.600 -0.287 0.000 2.585 153 c HA 0.269 4.048 4.570 -1.318 0.000 0.406 153 c C -1.540 172.579 174.090 0.048 0.000 1.312 153 c CA -1.269 55.005 56.329 -0.092 0.000 1.924 153 c CB -0.038 42.297 42.510 -0.291 0.000 2.578 153 c HN 0.375 nan 8.230 nan 0.000 0.580 154 P HA 0.258 nan 4.420 nan 0.000 0.272 154 P C -2.404 175.001 177.300 0.175 0.000 1.240 154 P CA -0.751 62.417 63.100 0.114 0.000 0.791 154 P CB -0.298 31.452 31.700 0.083 0.000 0.978 155 P HA 0.093 nan 4.420 nan 0.000 0.271 155 P C -0.377 176.931 177.300 0.014 0.000 1.233 155 P CA 0.060 63.241 63.100 0.135 0.000 0.789 155 P CB 0.301 32.041 31.700 0.067 0.000 0.951 156 L N 2.227 123.387 121.223 -0.106 0.000 2.417 156 L HA 0.290 3.839 4.340 -1.318 0.000 0.268 156 L C -1.253 175.485 176.870 -0.221 0.000 1.158 156 L CA -1.729 52.890 54.840 -0.368 0.000 0.819 156 L CB -0.351 41.412 42.059 -0.492 0.000 1.112 156 L HN 0.386 nan 8.230 nan 0.000 0.458 157 P HA 0.000 nan 4.420 nan 0.000 0.216 157 P CA 0.000 63.046 63.100 -0.090 0.000 0.800 157 P CB 0.000 31.676 31.700 -0.040 0.000 0.726