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 2cay_1_B DATA FIRST_RESID -1 DATA SEQUENCE HHMEYWHYVE TTSSGQPLLR EGEKDIFIDQ SVGLYHGKSK ILQRQRGRIF DATA SEQUENCE LTSQRIIYID DAKPTQNSLG LELDDLAYVN YSSGFLTRSP RLILFFKDPS DATA SEQUENCE SXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXSTEFVQL SFRKSDGVLF SQATERALEN ILT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.156 175.328 -0.287 0.000 0.993 -1 H CA 0.000 55.983 56.048 -0.109 0.000 1.023 -1 H CB 0.000 29.831 29.762 0.115 0.000 1.292 0 H N 0.820 119.623 119.070 -0.445 0.000 2.457 0 H HA -0.051 4.504 4.556 -0.002 0.000 0.297 0 H C 1.176 176.580 175.328 0.126 0.000 1.092 0 H CA 1.385 57.191 56.048 -0.404 0.000 1.309 0 H CB -0.073 29.526 29.762 -0.271 0.000 1.382 0 H HN 0.189 nan 8.280 nan 0.000 0.535 1 M N 1.198 120.531 119.600 -0.444 0.000 2.630 1 M HA -0.030 4.449 4.480 -0.002 0.000 0.254 1 M C 1.969 178.189 176.300 -0.132 0.000 1.092 1 M CA 0.528 55.702 55.300 -0.209 0.000 1.087 1 M CB -0.661 31.759 32.600 -0.301 0.000 1.453 1 M HN 0.451 nan 8.290 nan 0.000 0.509 2 E N -0.081 119.973 120.200 -0.242 0.000 2.204 2 E HA -0.192 4.157 4.350 -0.002 0.000 0.194 2 E C 0.935 177.202 176.600 -0.555 0.000 0.989 2 E CA 1.310 57.417 56.400 -0.488 0.000 0.824 2 E CB 0.240 29.447 29.700 -0.821 0.000 0.756 2 E HN 0.552 nan 8.360 nan 0.000 0.477 3 Y N -2.417 117.852 120.300 -0.051 0.000 2.581 3 Y HA 0.198 4.747 4.550 -0.002 0.000 0.271 3 Y C 0.154 176.027 175.900 -0.045 0.000 1.100 3 Y CA -0.462 57.549 58.100 -0.149 0.000 1.281 3 Y CB 0.222 38.473 38.460 -0.349 0.000 1.237 3 Y HN -0.034 nan 8.280 nan 0.000 0.514 4 W N 1.271 122.689 121.300 0.196 0.000 2.449 4 W HA 0.441 5.100 4.660 -0.002 0.000 0.331 4 W C -0.140 176.423 176.519 0.074 0.000 1.119 4 W CA -0.516 56.891 57.345 0.104 0.000 1.240 4 W CB 0.596 30.146 29.460 0.150 0.000 1.251 4 W HN 0.004 nan 8.180 nan 0.000 0.576 5 H N -0.624 118.672 119.070 0.377 0.000 2.621 5 H HA 0.395 4.949 4.556 -0.002 0.000 0.360 5 H C -1.074 174.427 175.328 0.288 0.000 1.163 5 H CA -1.584 54.622 56.048 0.264 0.000 1.194 5 H CB 0.445 30.314 29.762 0.179 0.000 1.649 5 H HN 0.471 nan 8.280 nan 0.000 0.532 6 Y N 2.003 122.469 120.300 0.276 0.000 2.712 6 Y HA 0.303 4.852 4.550 -0.002 0.000 0.333 6 Y C -0.840 175.222 175.900 0.270 0.000 1.225 6 Y CA -0.028 58.196 58.100 0.208 0.000 1.499 6 Y CB 0.413 38.956 38.460 0.139 0.000 1.288 6 Y HN 0.544 nan 8.280 nan 0.000 0.575 7 V N 7.533 127.128 119.914 -0.531 0.000 2.409 7 V HA 0.165 4.284 4.120 -0.002 0.000 0.291 7 V C -0.217 175.442 176.094 -0.726 0.000 1.020 7 V CA -1.126 60.952 62.300 -0.371 0.000 0.848 7 V CB 1.370 33.155 31.823 -0.062 0.000 0.990 7 V HN 0.793 nan 8.190 nan 0.000 0.430 8 E N 3.003 122.955 120.200 -0.413 0.000 2.344 8 E HA 0.331 4.680 4.350 -0.002 0.000 0.270 8 E C 0.339 176.901 176.600 -0.065 0.000 1.021 8 E CA 0.033 56.337 56.400 -0.161 0.000 0.887 8 E CB 1.120 30.868 29.700 0.080 0.000 0.997 8 E HN 0.909 nan 8.360 nan 0.000 0.429 9 T N 0.533 115.069 114.554 -0.030 0.000 2.675 9 T HA 0.515 4.864 4.350 -0.002 0.000 0.241 9 T C 0.360 175.068 174.700 0.013 0.000 0.949 9 T CA -0.040 62.056 62.100 -0.007 0.000 1.077 9 T CB 1.153 70.005 68.868 -0.027 0.000 1.797 9 T HN 0.529 nan 8.240 nan 0.000 0.551 10 T N -1.944 112.611 114.554 0.003 0.000 2.831 10 T HA 0.502 4.851 4.350 -0.002 0.000 0.287 10 T C 1.431 176.129 174.700 -0.002 0.000 1.070 10 T CA 0.043 62.146 62.100 0.006 0.000 1.010 10 T CB 1.210 70.079 68.868 0.001 0.000 1.264 10 T HN 0.893 nan 8.240 nan 0.000 0.532 11 S N 0.536 116.236 115.700 0.000 0.000 2.419 11 S HA -0.128 4.341 4.470 -0.002 0.000 0.233 11 S C 1.905 176.495 174.600 -0.017 0.000 1.016 11 S CA 1.378 59.576 58.200 -0.004 0.000 0.974 11 S CB -1.193 62.006 63.200 -0.001 0.000 0.786 11 S HN 1.044 nan 8.310 nan 0.000 0.492 12 S N 0.205 115.891 115.700 -0.023 0.000 2.603 12 S HA 0.462 4.931 4.470 -0.002 0.000 0.220 12 S C 1.402 175.970 174.600 -0.054 0.000 0.967 12 S CA 0.239 58.418 58.200 -0.036 0.000 0.920 12 S CB -0.511 62.668 63.200 -0.035 0.000 0.773 12 S HN 1.596 nan 8.310 nan 0.000 0.529 13 G N 1.024 109.792 108.800 -0.053 0.000 2.165 13 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.226 13 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.226 13 G C -0.383 174.464 174.900 -0.088 0.000 1.035 13 G CA -0.444 44.611 45.100 -0.075 0.000 0.744 13 G HN 0.469 nan 8.290 nan 0.000 0.501 14 Q N 0.656 120.418 119.800 -0.063 0.000 2.340 14 Q HA 0.346 4.685 4.340 -0.002 0.000 0.259 14 Q C -2.258 173.734 176.000 -0.013 0.000 0.964 14 Q CA -1.679 54.087 55.803 -0.061 0.000 0.900 14 Q CB 2.394 31.103 28.738 -0.047 0.000 1.228 14 Q HN 0.382 nan 8.270 nan 0.000 0.449 15 P HA 0.092 nan 4.420 nan 0.000 0.275 15 P C -0.480 176.880 177.300 0.100 0.000 1.228 15 P CA -0.568 62.582 63.100 0.083 0.000 0.786 15 P CB 0.835 32.656 31.700 0.202 0.000 0.927 16 L N 3.358 124.627 121.223 0.077 0.000 2.325 16 L HA 0.209 4.548 4.340 -0.002 0.000 0.284 16 L C 0.625 177.551 176.870 0.093 0.000 1.089 16 L CA 0.339 55.225 54.840 0.076 0.000 0.836 16 L CB -0.595 41.499 42.059 0.059 0.000 1.184 16 L HN 0.251 nan 8.230 nan 0.000 0.444 17 L N 3.683 124.966 121.223 0.100 0.000 2.416 17 L HA 0.511 4.850 4.340 -0.002 0.000 0.262 17 L C 0.710 177.617 176.870 0.062 0.000 1.093 17 L CA -0.934 53.962 54.840 0.093 0.000 0.801 17 L CB 0.960 43.085 42.059 0.110 0.000 1.191 17 L HN 0.550 nan 8.230 nan 0.000 0.459 18 R N 0.054 120.582 120.500 0.047 0.000 2.546 18 R HA 0.210 4.549 4.340 -0.002 0.000 0.266 18 R C -0.644 175.673 176.300 0.028 0.000 1.086 18 R CA -0.915 55.204 56.100 0.032 0.000 1.160 18 R CB 0.358 30.671 30.300 0.021 0.000 1.138 18 R HN 0.416 nan 8.270 nan 0.000 0.567 19 E N 0.856 121.069 120.200 0.022 0.000 2.905 19 E HA 0.030 4.379 4.350 -0.002 0.000 0.240 19 E C 0.900 177.510 176.600 0.017 0.000 0.990 19 E CA 1.271 57.683 56.400 0.019 0.000 0.954 19 E CB -0.487 29.221 29.700 0.014 0.000 0.908 19 E HN 0.818 nan 8.360 nan 0.000 0.532 20 G N 2.648 111.460 108.800 0.019 0.000 2.148 20 G HA2 -0.408 3.551 3.960 -0.002 0.000 0.254 20 G HA3 -0.408 3.551 3.960 -0.002 0.000 0.254 20 G C 0.108 175.016 174.900 0.015 0.000 0.981 20 G CA 0.285 45.394 45.100 0.016 0.000 0.670 20 G HN 0.571 nan 8.290 nan 0.000 0.528 21 E N 0.590 120.800 120.200 0.017 0.000 2.194 21 E HA 0.529 4.877 4.350 -0.002 0.000 0.284 21 E C 0.126 176.735 176.600 0.015 0.000 1.035 21 E CA -0.497 55.908 56.400 0.007 0.000 0.836 21 E CB 0.354 30.058 29.700 0.006 0.000 1.070 21 E HN 0.312 nan 8.360 nan 0.000 0.401 22 K N 3.291 123.692 120.400 0.001 0.000 2.221 22 K HA 0.144 4.463 4.320 -0.002 0.000 0.258 22 K C -0.837 175.769 176.600 0.009 0.000 0.944 22 K CA -0.941 55.362 56.287 0.026 0.000 0.823 22 K CB 1.249 33.767 32.500 0.030 0.000 1.113 22 K HN 0.488 nan 8.250 nan 0.000 0.431 23 D N 3.240 123.704 120.400 0.107 0.000 2.434 23 D HA -0.003 4.636 4.640 -0.002 0.000 0.252 23 D C 0.377 176.783 176.300 0.177 0.000 1.185 23 D CA 0.514 54.654 54.000 0.233 0.000 0.886 23 D CB 0.583 41.620 40.800 0.396 0.000 1.148 23 D HN 0.458 nan 8.370 nan 0.000 0.483 24 I N 2.720 123.382 120.570 0.154 0.000 3.194 24 I HA 0.171 4.340 4.170 -0.002 0.000 0.271 24 I C 0.369 176.683 176.117 0.328 0.000 1.150 24 I CA 0.004 61.408 61.300 0.172 0.000 1.440 24 I CB 0.328 38.372 38.000 0.072 0.000 1.276 24 I HN 0.240 nan 8.210 nan 0.000 0.457 25 F N 0.580 120.641 119.950 0.184 0.000 2.678 25 F HA 0.622 5.148 4.527 -0.002 0.000 0.308 25 F C -1.549 174.524 175.800 0.455 0.000 1.118 25 F CA -0.952 57.182 58.000 0.225 0.000 0.959 25 F CB 1.848 40.895 39.000 0.079 0.000 1.305 25 F HN -0.291 nan 8.300 nan 0.000 0.443 26 I N 3.193 123.734 120.570 -0.049 0.000 2.686 26 I HA 0.432 4.600 4.170 -0.002 0.000 0.295 26 I C -1.516 174.642 176.117 0.069 0.000 1.114 26 I CA -0.675 60.717 61.300 0.153 0.000 1.038 26 I CB 2.171 40.134 38.000 -0.062 0.000 1.238 26 I HN 0.405 nan 8.210 nan 0.000 0.420 27 D N 2.952 123.466 120.400 0.190 0.000 2.523 27 D HA 0.533 5.171 4.640 -0.002 0.000 0.236 27 D C -1.223 175.108 176.300 0.053 0.000 1.094 27 D CA -0.386 53.703 54.000 0.148 0.000 0.942 27 D CB 2.281 43.263 40.800 0.304 0.000 1.447 27 D HN 0.357 nan 8.370 nan 0.000 0.479 28 Q N -0.564 119.272 119.800 0.061 0.000 2.351 28 Q HA 0.592 4.931 4.340 -0.002 0.000 0.273 28 Q C -0.604 175.417 176.000 0.035 0.000 1.077 28 Q CA -0.625 55.185 55.803 0.012 0.000 0.843 28 Q CB 1.796 30.534 28.738 -0.001 0.000 1.367 28 Q HN 0.374 nan 8.270 nan 0.000 0.449 29 S N -0.674 115.025 115.700 -0.001 0.000 3.608 29 S HA -0.108 4.361 4.470 -0.002 0.000 0.382 29 S C -0.459 174.150 174.600 0.015 0.000 0.945 29 S CA 0.187 58.394 58.200 0.012 0.000 1.256 29 S CB -1.478 61.739 63.200 0.029 0.000 0.913 29 S HN 0.374 nan 8.310 nan 0.000 0.518 30 V N 0.713 120.617 119.914 -0.015 0.000 2.547 30 V HA 0.825 4.944 4.120 -0.002 0.000 0.299 30 V C 0.958 177.059 176.094 0.011 0.000 1.040 30 V CA -0.042 62.205 62.300 -0.090 0.000 0.913 30 V CB 2.036 33.736 31.823 -0.205 0.000 0.992 30 V HN 0.637 nan 8.190 nan 0.000 0.449 31 G N 3.226 111.988 108.800 -0.064 0.000 2.454 31 G HA2 0.722 4.680 3.960 -0.002 0.000 0.329 31 G HA3 0.722 4.680 3.960 -0.002 0.000 0.329 31 G C -1.195 173.616 174.900 -0.149 0.000 1.177 31 G CA -0.730 44.316 45.100 -0.090 0.000 0.951 31 G HN 0.570 nan 8.290 nan 0.000 0.485 32 L N 0.409 121.432 121.223 -0.333 0.000 2.325 32 L HA 0.492 4.831 4.340 -0.002 0.000 0.278 32 L C -1.028 175.681 176.870 -0.269 0.000 1.023 32 L CA -0.902 53.754 54.840 -0.305 0.000 0.811 32 L CB 1.783 43.447 42.059 -0.659 0.000 1.249 32 L HN 0.432 nan 8.230 nan 0.000 0.431 33 Y N -0.159 120.048 120.300 -0.156 0.000 2.468 33 Y HA 0.382 4.931 4.550 -0.002 0.000 0.342 33 Y C -0.275 175.595 175.900 -0.050 0.000 1.021 33 Y CA -0.677 57.350 58.100 -0.121 0.000 1.079 33 Y CB 1.654 40.050 38.460 -0.107 0.000 1.226 33 Y HN 0.426 nan 8.280 nan 0.000 0.460 34 H N 1.255 120.301 119.070 -0.041 0.000 2.638 34 H HA 0.520 5.075 4.556 -0.002 0.000 0.317 34 H C 0.560 175.746 175.328 -0.238 0.000 1.006 34 H CA 0.219 56.238 56.048 -0.049 0.000 1.222 34 H CB 0.500 30.314 29.762 0.086 0.000 1.419 34 H HN 0.855 nan 8.280 nan 0.000 0.489 35 G N 4.342 112.535 108.800 -1.011 0.000 2.611 35 G HA2 -0.411 3.548 3.960 -0.002 0.000 0.301 35 G HA3 -0.411 3.548 3.960 -0.002 0.000 0.301 35 G C 0.869 175.349 174.900 -0.700 0.000 1.233 35 G CA 0.665 44.885 45.100 -1.466 0.000 0.993 35 G HN 0.649 nan 8.290 nan 0.000 0.553 36 K N 0.763 121.011 120.400 -0.252 0.000 2.459 36 K HA 0.262 4.581 4.320 -0.002 0.000 0.193 36 K C 0.803 177.513 176.600 0.183 0.000 1.030 36 K CA 0.772 57.084 56.287 0.041 0.000 1.026 36 K CB 0.139 32.685 32.500 0.077 0.000 0.809 36 K HN 0.285 nan 8.250 nan 0.000 0.504 37 S N 1.185 116.947 115.700 0.103 0.000 2.565 37 S HA 0.260 4.729 4.470 -0.002 0.000 0.290 37 S C -0.336 174.169 174.600 -0.159 0.000 1.150 37 S CA -0.870 57.354 58.200 0.039 0.000 1.058 37 S CB 1.645 64.837 63.200 -0.014 0.000 1.032 37 S HN 0.046 nan 8.310 nan 0.000 0.510 38 K N 1.577 121.700 120.400 -0.461 0.000 2.382 38 K HA 0.210 4.528 4.320 -0.002 0.000 0.275 38 K C -0.424 175.900 176.600 -0.459 0.000 1.009 38 K CA 0.138 55.936 56.287 -0.815 0.000 0.970 38 K CB 0.289 32.390 32.500 -0.664 0.000 0.934 38 K HN 0.515 nan 8.250 nan 0.000 0.479 39 I N 5.025 125.291 120.570 -0.507 0.000 2.363 39 I HA -0.074 4.094 4.170 -0.002 0.000 0.292 39 I C 1.539 177.416 176.117 -0.400 0.000 1.075 39 I CA -0.066 60.944 61.300 -0.482 0.000 1.333 39 I CB 0.410 37.977 38.000 -0.722 0.000 1.415 39 I HN 0.577 nan 8.210 nan 0.000 0.502 40 L N 4.710 125.770 121.223 -0.273 0.000 2.017 40 L HA -0.203 4.136 4.340 -0.002 0.000 0.208 40 L C 1.758 178.524 176.870 -0.173 0.000 1.073 40 L CA 1.420 56.143 54.840 -0.194 0.000 0.745 40 L CB -0.293 41.694 42.059 -0.120 0.000 0.894 40 L HN 0.651 nan 8.230 nan 0.000 0.432 41 Q N -0.209 119.492 119.800 -0.165 0.000 2.280 41 Q HA 0.057 4.396 4.340 -0.002 0.000 0.202 41 Q C -0.043 175.875 176.000 -0.137 0.000 0.903 41 Q CA 0.394 56.128 55.803 -0.114 0.000 0.948 41 Q CB 0.286 28.986 28.738 -0.064 0.000 1.058 41 Q HN 0.136 nan 8.270 nan 0.000 0.493 42 R N -0.462 119.873 120.500 -0.275 0.000 2.881 42 R HA 0.259 4.598 4.340 -0.002 0.000 0.331 42 R C 0.270 176.331 176.300 -0.399 0.000 1.207 42 R CA 0.050 55.884 56.100 -0.442 0.000 1.265 42 R CB 0.601 30.349 30.300 -0.919 0.000 1.351 42 R HN -0.063 nan 8.270 nan 0.000 0.613 43 Q N -0.215 119.497 119.800 -0.147 0.000 2.281 43 Q HA 0.244 4.583 4.340 -0.002 0.000 0.215 43 Q C -0.205 175.797 176.000 0.003 0.000 0.867 43 Q CA 0.252 55.987 55.803 -0.113 0.000 0.940 43 Q CB 1.023 29.684 28.738 -0.128 0.000 1.111 43 Q HN 0.124 nan 8.270 nan 0.000 0.513 44 R N -0.317 120.240 120.500 0.096 0.000 2.631 44 R HA 0.540 4.878 4.340 -0.002 0.000 0.289 44 R C -1.048 175.280 176.300 0.048 0.000 1.303 44 R CA -0.113 56.029 56.100 0.071 0.000 0.989 44 R CB 0.713 31.021 30.300 0.014 0.000 1.208 44 R HN 0.154 nan 8.270 nan 0.000 0.461 45 G N 2.180 110.969 108.800 -0.019 0.000 2.682 45 G HA2 0.401 4.360 3.960 -0.002 0.000 0.290 45 G HA3 0.401 4.360 3.960 -0.002 0.000 0.290 45 G C -1.329 173.394 174.900 -0.296 0.000 1.425 45 G CA -0.882 43.974 45.100 -0.407 0.000 0.807 45 G HN 0.368 nan 8.290 nan 0.000 0.482 46 R N -0.741 119.555 120.500 -0.341 0.000 2.410 46 R HA 0.508 4.847 4.340 -0.002 0.000 0.288 46 R C -0.933 175.277 176.300 -0.149 0.000 1.051 46 R CA -0.523 55.464 56.100 -0.188 0.000 1.021 46 R CB 1.841 32.039 30.300 -0.168 0.000 1.032 46 R HN 0.357 nan 8.270 nan 0.000 0.481 47 I N 2.664 123.210 120.570 -0.040 0.000 2.404 47 I HA 0.303 4.472 4.170 -0.002 0.000 0.293 47 I C -1.390 174.923 176.117 0.327 0.000 0.992 47 I CA -0.534 60.797 61.300 0.053 0.000 1.149 47 I CB 1.164 39.035 38.000 -0.216 0.000 1.315 47 I HN 0.379 nan 8.210 nan 0.000 0.446 48 F N 8.672 128.789 119.950 0.278 0.000 2.499 48 F HA 0.541 5.067 4.527 -0.002 0.000 0.333 48 F C -1.589 174.466 175.800 0.425 0.000 1.138 48 F CA -1.396 56.800 58.000 0.327 0.000 0.945 48 F CB 1.524 40.622 39.000 0.163 0.000 1.181 48 F HN 0.295 nan 8.300 nan 0.000 0.435 49 L N 6.953 128.433 121.223 0.428 0.000 2.264 49 L HA 0.596 4.935 4.340 -0.002 0.000 0.289 49 L C 0.025 176.747 176.870 -0.248 0.000 1.044 49 L CA 0.163 55.033 54.840 0.050 0.000 0.807 49 L CB 1.050 43.039 42.059 -0.116 0.000 1.192 49 L HN 0.779 nan 8.230 nan 0.000 0.425 50 T N 0.135 114.498 114.554 -0.319 0.000 2.919 50 T HA 0.374 4.723 4.350 -0.002 0.000 0.282 50 T C 1.130 175.752 174.700 -0.130 0.000 1.020 50 T CA -0.021 61.900 62.100 -0.299 0.000 0.994 50 T CB 1.128 69.781 68.868 -0.359 0.000 1.180 50 T HN 0.643 nan 8.240 nan 0.000 0.566 51 S N -0.329 115.319 115.700 -0.086 0.000 2.469 51 S HA -0.114 4.355 4.470 -0.002 0.000 0.238 51 S C 1.537 176.115 174.600 -0.037 0.000 0.998 51 S CA 0.824 58.996 58.200 -0.047 0.000 0.957 51 S CB -0.566 62.617 63.200 -0.027 0.000 0.764 51 S HN 0.774 nan 8.310 nan 0.000 0.514 52 Q N -0.439 119.337 119.800 -0.040 0.000 2.342 52 Q HA 0.352 4.691 4.340 -0.002 0.000 0.261 52 Q C 0.279 176.282 176.000 0.005 0.000 0.841 52 Q CA 0.065 55.861 55.803 -0.012 0.000 0.969 52 Q CB 0.878 29.615 28.738 -0.002 0.000 1.136 52 Q HN 0.393 nan 8.270 nan 0.000 0.528 53 R N -0.043 120.450 120.500 -0.012 0.000 2.799 53 R HA 0.546 4.885 4.340 -0.002 0.000 0.270 53 R C -1.263 175.048 176.300 0.019 0.000 1.010 53 R CA -0.730 55.385 56.100 0.025 0.000 0.916 53 R CB 1.855 32.202 30.300 0.078 0.000 1.228 53 R HN -0.074 nan 8.270 nan 0.000 0.469 54 I N 2.283 122.898 120.570 0.076 0.000 2.359 54 I HA 0.404 4.572 4.170 -0.002 0.000 0.294 54 I C -0.383 175.897 176.117 0.270 0.000 0.987 54 I CA -0.447 60.972 61.300 0.199 0.000 1.225 54 I CB 1.349 39.502 38.000 0.255 0.000 1.366 54 I HN 0.293 nan 8.210 nan 0.000 0.466 55 I N 6.403 127.169 120.570 0.327 0.000 2.436 55 I HA 0.226 4.395 4.170 -0.002 0.000 0.289 55 I C -1.077 175.275 176.117 0.393 0.000 1.010 55 I CA -0.823 60.694 61.300 0.360 0.000 1.098 55 I CB 1.682 39.863 38.000 0.303 0.000 1.266 55 I HN 0.458 nan 8.210 nan 0.000 0.434 56 Y N 7.844 128.275 120.300 0.218 0.000 2.341 56 Y HA 0.487 5.035 4.550 -0.002 0.000 0.340 56 Y C -0.651 175.261 175.900 0.021 0.000 0.997 56 Y CA -0.692 57.443 58.100 0.059 0.000 1.149 56 Y CB 0.665 39.044 38.460 -0.134 0.000 1.171 56 Y HN 0.300 nan 8.280 nan 0.000 0.494 57 I N 6.288 126.562 120.570 -0.492 0.000 2.328 57 I HA 0.119 4.288 4.170 -0.002 0.000 0.287 57 I C -0.227 175.488 176.117 -0.671 0.000 1.012 57 I CA -0.625 60.426 61.300 -0.415 0.000 1.195 57 I CB 0.679 38.545 38.000 -0.224 0.000 1.350 57 I HN 0.700 nan 8.210 nan 0.000 0.464 58 D N 4.404 124.522 120.400 -0.470 0.000 2.424 58 D HA 0.027 4.665 4.640 -0.002 0.000 0.244 58 D C 0.890 177.073 176.300 -0.196 0.000 1.134 58 D CA 0.259 54.071 54.000 -0.313 0.000 0.881 58 D CB 1.268 42.088 40.800 0.033 0.000 1.191 58 D HN 0.355 nan 8.370 nan 0.000 0.445 59 D N 2.266 122.577 120.400 -0.150 0.000 2.103 59 D HA -0.060 4.578 4.640 -0.002 0.000 0.199 59 D C 1.717 177.982 176.300 -0.058 0.000 0.978 59 D CA 1.420 55.360 54.000 -0.101 0.000 0.829 59 D CB -0.210 40.545 40.800 -0.074 0.000 0.981 59 D HN 0.468 nan 8.370 nan 0.000 0.464 60 A N 0.245 123.046 122.820 -0.032 0.000 1.897 60 A HA -0.036 4.283 4.320 -0.002 0.000 0.215 60 A C 0.938 178.515 177.584 -0.012 0.000 1.181 60 A CA 1.060 53.087 52.037 -0.018 0.000 0.620 60 A CB 0.077 19.072 19.000 -0.009 0.000 0.821 60 A HN 0.109 nan 8.150 nan 0.000 0.443 61 K N -0.418 119.980 120.400 -0.004 0.000 2.954 61 K HA 0.220 4.539 4.320 -0.002 0.000 0.171 61 K C -2.464 174.144 176.600 0.013 0.000 1.079 61 K CA -1.529 54.763 56.287 0.010 0.000 0.908 61 K CB 1.627 34.141 32.500 0.024 0.000 1.142 61 K HN 0.180 nan 8.250 nan 0.000 0.613 62 P HA -0.202 nan 4.420 nan 0.000 0.218 62 P C 1.238 178.540 177.300 0.003 0.000 1.148 62 P CA 1.451 64.533 63.100 -0.030 0.000 0.822 62 P CB -0.009 31.658 31.700 -0.054 0.000 0.784 63 T N -4.732 109.843 114.554 0.035 0.000 3.113 63 T HA 0.047 4.396 4.350 -0.002 0.000 0.256 63 T C 1.829 176.637 174.700 0.179 0.000 1.131 63 T CA 0.580 62.730 62.100 0.083 0.000 1.074 63 T CB -0.270 68.644 68.868 0.077 0.000 0.944 63 T HN 0.164 nan 8.240 nan 0.000 0.516 64 Q N 0.743 120.634 119.800 0.152 0.000 2.548 64 Q HA 0.246 4.585 4.340 -0.002 0.000 0.230 64 Q C 1.314 177.451 176.000 0.227 0.000 0.899 64 Q CA 0.459 56.383 55.803 0.202 0.000 0.936 64 Q CB 0.306 29.107 28.738 0.105 0.000 1.114 64 Q HN 0.587 nan 8.270 nan 0.000 0.606 65 N N 0.129 118.912 118.700 0.138 0.000 2.230 65 N HA 0.126 4.865 4.740 -0.002 0.000 0.202 65 N C -0.627 174.970 175.510 0.145 0.000 1.119 65 N CA -0.301 52.825 53.050 0.127 0.000 0.851 65 N CB 0.883 39.427 38.487 0.096 0.000 0.990 65 N HN -0.083 nan 8.380 nan 0.000 0.497 66 S N 0.999 116.753 115.700 0.090 0.000 2.565 66 S HA 0.417 4.886 4.470 -0.002 0.000 0.274 66 S C -0.196 174.433 174.600 0.048 0.000 1.309 66 S CA -0.156 58.084 58.200 0.066 0.000 1.043 66 S CB 1.095 64.266 63.200 -0.047 0.000 0.939 66 S HN 0.139 nan 8.310 nan 0.000 0.504 67 L N 1.200 122.499 121.223 0.126 0.000 2.393 67 L HA 0.790 5.128 4.340 -0.002 0.000 0.260 67 L C 0.238 177.276 176.870 0.281 0.000 1.002 67 L CA -0.808 54.119 54.840 0.145 0.000 0.818 67 L CB 2.415 44.471 42.059 -0.004 0.000 1.369 67 L HN 0.775 nan 8.230 nan 0.000 0.412 68 G N 1.077 109.941 108.800 0.107 0.000 2.519 68 G HA2 0.702 4.661 3.960 -0.002 0.000 0.307 68 G HA3 0.702 4.661 3.960 -0.002 0.000 0.307 68 G C -2.195 172.491 174.900 -0.357 0.000 1.266 68 G CA -0.437 44.598 45.100 -0.107 0.000 0.970 68 G HN 0.339 nan 8.290 nan 0.000 0.481 69 L N 0.589 121.683 121.223 -0.215 0.000 2.409 69 L HA 0.537 4.876 4.340 -0.002 0.000 0.272 69 L C -0.451 176.397 176.870 -0.036 0.000 0.980 69 L CA -0.745 53.896 54.840 -0.331 0.000 0.826 69 L CB 1.978 43.544 42.059 -0.822 0.000 1.268 69 L HN 0.399 nan 8.230 nan 0.000 0.407 70 E N 5.495 125.742 120.200 0.078 0.000 2.324 70 E HA 0.090 4.439 4.350 -0.002 0.000 0.271 70 E C 0.963 177.593 176.600 0.050 0.000 1.028 70 E CA 0.019 56.478 56.400 0.098 0.000 0.890 70 E CB 1.264 31.030 29.700 0.109 0.000 1.004 70 E HN 0.710 nan 8.360 nan 0.000 0.431 71 L N 1.793 123.036 121.223 0.034 0.000 2.191 71 L HA -0.216 4.122 4.340 -0.002 0.000 0.212 71 L C 1.780 178.668 176.870 0.029 0.000 1.103 71 L CA 1.076 55.928 54.840 0.020 0.000 0.769 71 L CB -0.214 41.847 42.059 0.004 0.000 0.908 71 L HN 0.480 nan 8.230 nan 0.000 0.438 72 D N -0.155 120.266 120.400 0.035 0.000 2.351 72 D HA -0.171 4.468 4.640 -0.002 0.000 0.216 72 D C 1.235 177.570 176.300 0.059 0.000 0.968 72 D CA 0.773 54.794 54.000 0.035 0.000 0.899 72 D CB 0.105 40.923 40.800 0.029 0.000 0.907 72 D HN 0.216 nan 8.370 nan 0.000 0.514 73 D N -0.719 119.736 120.400 0.092 0.000 2.349 73 D HA 0.121 4.760 4.640 -0.002 0.000 0.214 73 D C 0.193 176.624 176.300 0.219 0.000 1.063 73 D CA 0.060 54.154 54.000 0.155 0.000 0.847 73 D CB 0.476 41.387 40.800 0.185 0.000 0.933 73 D HN 0.293 nan 8.370 nan 0.000 0.513 74 L N -0.266 121.034 121.223 0.128 0.000 2.334 74 L HA 0.618 4.957 4.340 -0.002 0.000 0.270 74 L C 1.013 177.901 176.870 0.030 0.000 1.018 74 L CA -0.634 54.263 54.840 0.094 0.000 0.811 74 L CB 1.965 44.044 42.059 0.034 0.000 1.271 74 L HN -0.201 nan 8.230 nan 0.000 0.443 75 A N 1.102 123.931 122.820 0.016 0.000 1.975 75 A HA 0.377 4.695 4.320 -0.002 0.000 0.197 75 A C -0.171 177.138 177.584 -0.458 0.000 1.537 75 A CA 0.350 52.259 52.037 -0.214 0.000 0.972 75 A CB 0.473 19.393 19.000 -0.134 0.000 1.019 75 A HN 0.593 nan 8.150 nan 0.000 0.488 76 Y N -2.505 117.866 120.300 0.118 0.000 2.625 76 Y HA 0.649 5.197 4.550 -0.002 0.000 0.338 76 Y C -0.581 175.471 175.900 0.253 0.000 1.123 76 Y CA -1.043 57.132 58.100 0.125 0.000 1.046 76 Y CB 1.951 40.413 38.460 0.003 0.000 1.299 76 Y HN -0.065 nan 8.280 nan 0.000 0.464 77 V N 1.649 121.792 119.914 0.383 0.000 2.841 77 V HA 0.527 4.646 4.120 -0.002 0.000 0.310 77 V C -1.455 174.812 176.094 0.287 0.000 1.090 77 V CA -0.791 61.683 62.300 0.290 0.000 0.930 77 V CB 2.265 34.190 31.823 0.170 0.000 1.014 77 V HN 0.801 nan 8.190 nan 0.000 0.425 78 N N 2.178 121.040 118.700 0.270 0.000 2.397 78 N HA 0.380 5.119 4.740 -0.002 0.000 0.291 78 N C -1.677 173.954 175.510 0.201 0.000 1.065 78 N CA -0.507 52.678 53.050 0.226 0.000 0.884 78 N CB 1.557 40.190 38.487 0.243 0.000 1.551 78 N HN 0.607 nan 8.380 nan 0.000 0.487 79 Y N 2.713 123.062 120.300 0.081 0.000 2.316 79 Y HA 0.515 5.064 4.550 -0.002 0.000 0.331 79 Y C -0.289 175.645 175.900 0.057 0.000 1.083 79 Y CA -0.060 58.085 58.100 0.075 0.000 1.206 79 Y CB 0.968 39.459 38.460 0.051 0.000 1.195 79 Y HN 0.477 nan 8.280 nan 0.000 0.497 80 S N 3.357 118.736 115.700 -0.536 0.000 2.478 80 S HA 0.268 4.737 4.470 -0.002 0.000 0.312 80 S C 0.469 174.703 174.600 -0.609 0.000 1.094 80 S CA -0.181 57.782 58.200 -0.395 0.000 1.081 80 S CB 0.728 63.807 63.200 -0.202 0.000 1.007 80 S HN 0.843 nan 8.310 nan 0.000 0.475 81 S N 3.321 118.844 115.700 -0.295 0.000 2.603 81 S HA 0.287 4.756 4.470 -0.002 0.000 0.220 81 S C 1.339 175.919 174.600 -0.033 0.000 0.967 81 S CA 0.417 58.539 58.200 -0.129 0.000 0.920 81 S CB -0.400 62.883 63.200 0.139 0.000 0.773 81 S HN 2.050 nan 8.310 nan 0.000 0.529 82 G N 0.540 109.315 108.800 -0.042 0.000 2.164 82 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.212 82 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.212 82 G C 0.068 174.986 174.900 0.031 0.000 1.031 82 G CA 0.095 45.191 45.100 -0.008 0.000 0.730 82 G HN 0.475 nan 8.290 nan 0.000 0.501 83 F N 0.030 119.961 119.950 -0.031 0.000 2.146 83 F HA 0.236 4.762 4.527 -0.002 0.000 0.298 83 F C 2.299 178.090 175.800 -0.015 0.000 1.096 83 F CA 2.150 60.141 58.000 -0.015 0.000 1.275 83 F CB 0.082 39.074 39.000 -0.013 0.000 1.008 83 F HN 0.230 nan 8.300 nan 0.000 0.480 84 L N -0.688 120.631 121.223 0.159 0.000 2.590 84 L HA 0.152 4.491 4.340 -0.002 0.000 0.227 84 L C 0.546 177.421 176.870 0.008 0.000 1.099 84 L CA 0.204 55.092 54.840 0.080 0.000 0.872 84 L CB -0.389 41.741 42.059 0.119 0.000 1.088 84 L HN 0.064 nan 8.230 nan 0.000 0.479 85 T N -3.790 110.759 114.554 -0.008 0.000 2.929 85 T HA 0.320 4.669 4.350 -0.002 0.000 0.284 85 T C 0.974 175.657 174.700 -0.028 0.000 1.014 85 T CA -0.720 61.364 62.100 -0.027 0.000 1.051 85 T CB 2.108 70.939 68.868 -0.061 0.000 1.028 85 T HN -0.018 nan 8.240 nan 0.000 0.485 86 R N 0.766 121.259 120.500 -0.012 0.000 2.105 86 R HA 0.021 4.360 4.340 -0.002 0.000 0.239 86 R C 0.513 176.817 176.300 0.006 0.000 1.135 86 R CA 1.038 57.135 56.100 -0.006 0.000 0.967 86 R CB -0.090 30.219 30.300 0.014 0.000 0.861 86 R HN 0.599 nan 8.270 nan 0.000 0.442 87 S N -0.063 115.647 115.700 0.017 0.000 2.568 87 S HA 0.418 4.887 4.470 -0.002 0.000 0.293 87 S C -2.616 172.005 174.600 0.035 0.000 1.089 87 S CA -1.552 56.678 58.200 0.050 0.000 0.945 87 S CB 2.333 65.582 63.200 0.082 0.000 1.077 87 S HN -0.129 nan 8.310 nan 0.000 0.485 88 P HA 0.266 nan 4.420 nan 0.000 0.269 88 P C -0.856 176.499 177.300 0.092 0.000 1.215 88 P CA -0.338 62.766 63.100 0.006 0.000 0.780 88 P CB 0.417 32.163 31.700 0.078 0.000 0.898 89 R N 1.428 121.880 120.500 -0.080 0.000 2.686 89 R HA 0.536 4.875 4.340 -0.002 0.000 0.286 89 R C -1.029 175.307 176.300 0.060 0.000 0.969 89 R CA -1.104 54.994 56.100 -0.005 0.000 0.898 89 R CB 1.506 31.720 30.300 -0.143 0.000 1.183 89 R HN 0.377 nan 8.270 nan 0.000 0.456 90 L N 3.909 125.292 121.223 0.268 0.000 2.280 90 L HA 0.432 4.770 4.340 -0.002 0.000 0.287 90 L C -0.801 176.131 176.870 0.102 0.000 1.023 90 L CA -0.489 54.528 54.840 0.294 0.000 0.819 90 L CB 0.827 43.212 42.059 0.543 0.000 1.212 90 L HN 0.399 nan 8.230 nan 0.000 0.420 91 I N 6.506 127.079 120.570 0.005 0.000 2.331 91 I HA 0.352 4.521 4.170 -0.002 0.000 0.292 91 I C -0.291 175.647 176.117 -0.298 0.000 0.998 91 I CA -0.571 60.608 61.300 -0.202 0.000 1.267 91 I CB 1.103 38.878 38.000 -0.375 0.000 1.386 91 I HN 0.501 nan 8.210 nan 0.000 0.476 92 L N 6.118 127.101 121.223 -0.401 0.000 2.341 92 L HA 0.536 4.875 4.340 -0.002 0.000 0.278 92 L C -0.881 175.583 176.870 -0.676 0.000 1.005 92 L CA -0.497 54.127 54.840 -0.362 0.000 0.818 92 L CB 1.257 43.180 42.059 -0.227 0.000 1.259 92 L HN 0.234 nan 8.230 nan 0.000 0.418 93 F N 2.020 121.852 119.950 -0.197 0.000 2.427 93 F HA 0.512 5.038 4.527 -0.002 0.000 0.346 93 F C 0.120 175.827 175.800 -0.156 0.000 1.120 93 F CA -0.457 57.435 58.000 -0.180 0.000 1.033 93 F CB 1.044 40.058 39.000 0.022 0.000 1.126 93 F HN 0.167 nan 8.300 nan 0.000 0.462 94 F N 2.428 122.488 119.950 0.183 0.000 2.410 94 F HA 0.257 4.782 4.527 -0.002 0.000 0.334 94 F C 1.585 177.482 175.800 0.160 0.000 1.134 94 F CA -0.558 57.509 58.000 0.111 0.000 1.227 94 F CB 0.610 39.630 39.000 0.034 0.000 1.194 94 F HN 0.482 nan 8.300 nan 0.000 0.571 95 K N 0.030 120.628 120.400 0.330 0.000 2.097 95 K HA -0.160 4.159 4.320 -0.002 0.000 0.206 95 K C 0.052 176.788 176.600 0.225 0.000 1.049 95 K CA 1.721 58.138 56.287 0.217 0.000 0.933 95 K CB -0.046 32.539 32.500 0.142 0.000 0.717 95 K HN 0.506 nan 8.250 nan 0.000 0.442 96 D N 0.466 121.024 120.400 0.263 0.000 2.613 96 D HA 0.134 4.773 4.640 -0.002 0.000 0.312 96 D C -2.649 173.807 176.300 0.259 0.000 1.202 96 D CA -1.972 52.152 54.000 0.206 0.000 0.825 96 D CB 0.667 41.549 40.800 0.136 0.000 1.113 96 D HN -0.064 nan 8.370 nan 0.000 0.502 97 P HA 0.182 nan 4.420 nan 0.000 0.279 97 P C 0.545 178.012 177.300 0.279 0.000 1.239 97 P CA -0.337 62.977 63.100 0.357 0.000 0.789 97 P CB 1.957 33.885 31.700 0.378 0.000 0.933 98 S N 0.306 116.193 115.700 0.312 0.000 2.428 98 S HA 0.007 4.475 4.470 -0.002 0.000 0.230 98 S C 1.061 175.773 174.600 0.188 0.000 1.014 98 S CA 0.789 59.111 58.200 0.203 0.000 0.957 98 S CB -0.075 63.235 63.200 0.184 0.000 0.784 98 S HN 0.719 nan 8.310 nan 0.000 0.499 253 T N 0.454 115.122 114.554 0.190 0.000 3.160 253 T HA 0.207 4.556 4.350 -0.002 0.000 0.257 253 T C 0.238 174.941 174.700 0.004 0.000 1.147 253 T CA 0.275 62.467 62.100 0.153 0.000 1.064 253 T CB -0.347 68.557 68.868 0.060 0.000 0.949 253 T HN 0.517 nan 8.240 nan 0.000 0.526 254 E N 1.238 121.488 120.200 0.083 0.000 2.133 254 E HA 0.564 4.913 4.350 -0.002 0.000 0.274 254 E C -0.987 175.641 176.600 0.048 0.000 0.930 254 E CA -0.857 55.474 56.400 -0.115 0.000 0.770 254 E CB 1.092 30.888 29.700 0.161 0.000 1.104 254 E HN 0.611 nan 8.360 nan 0.000 0.403 255 F N -0.949 118.830 119.950 -0.286 0.000 2.817 255 F HA 0.565 5.091 4.527 -0.002 0.000 0.317 255 F C -1.460 174.054 175.800 -0.477 0.000 1.168 255 F CA -1.283 56.382 58.000 -0.558 0.000 0.911 255 F CB 0.541 39.206 39.000 -0.557 0.000 1.337 255 F HN 0.034 nan 8.300 nan 0.000 0.464 256 V N 1.309 121.026 119.914 -0.329 0.000 2.630 256 V HA 0.566 4.685 4.120 -0.002 0.000 0.305 256 V C -0.799 175.313 176.094 0.029 0.000 1.046 256 V CA -0.645 61.615 62.300 -0.066 0.000 0.934 256 V CB 1.609 33.404 31.823 -0.046 0.000 1.003 256 V HN 0.773 nan 8.190 nan 0.000 0.451 257 Q N 3.644 123.505 119.800 0.102 0.000 2.375 257 Q HA 0.687 5.026 4.340 -0.002 0.000 0.271 257 Q C -1.551 174.503 176.000 0.090 0.000 1.074 257 Q CA -0.756 55.082 55.803 0.058 0.000 0.808 257 Q CB 2.906 31.604 28.738 -0.066 0.000 1.327 257 Q HN 0.576 nan 8.270 nan 0.000 0.441 258 L N 1.045 122.274 121.223 0.009 0.000 2.282 258 L HA 0.539 4.878 4.340 -0.002 0.000 0.288 258 L C -0.121 176.543 176.870 -0.344 0.000 1.033 258 L CA -0.668 54.065 54.840 -0.178 0.000 0.807 258 L CB 1.709 43.601 42.059 -0.277 0.000 1.209 258 L HN 0.487 nan 8.230 nan 0.000 0.423 259 S N 2.747 118.255 115.700 -0.320 0.000 2.456 259 S HA 0.608 5.076 4.470 -0.002 0.000 0.316 259 S C -0.770 173.657 174.600 -0.288 0.000 1.089 259 S CA -0.502 57.581 58.200 -0.194 0.000 1.101 259 S CB 0.306 63.551 63.200 0.076 0.000 0.995 259 S HN 0.329 nan 8.310 nan 0.000 0.468 260 F N 4.524 124.506 119.950 0.052 0.000 2.335 260 F HA 0.458 4.984 4.527 -0.002 0.000 0.365 260 F C 1.214 177.045 175.800 0.051 0.000 1.122 260 F CA -0.724 57.310 58.000 0.056 0.000 1.151 260 F CB 1.020 40.073 39.000 0.090 0.000 1.282 260 F HN 0.490 nan 8.300 nan 0.000 0.513 261 R N 0.980 121.575 120.500 0.159 0.000 2.246 261 R HA 0.148 4.487 4.340 -0.002 0.000 0.199 261 R C 1.122 177.483 176.300 0.102 0.000 0.984 261 R CA 0.681 56.844 56.100 0.106 0.000 1.015 261 R CB 0.061 30.397 30.300 0.060 0.000 0.930 261 R HN 0.208 nan 8.270 nan 0.000 0.475 262 K N -0.856 119.619 120.400 0.124 0.000 2.517 262 K HA 0.280 4.599 4.320 -0.002 0.000 0.210 262 K C -0.150 176.515 176.600 0.108 0.000 1.166 262 K CA 0.179 56.523 56.287 0.095 0.000 1.030 262 K CB 1.296 33.837 32.500 0.069 0.000 0.974 262 K HN 0.148 nan 8.250 nan 0.000 0.585 263 S N 0.028 115.821 115.700 0.154 0.000 2.732 263 S HA 0.305 4.774 4.470 -0.002 0.000 0.293 263 S C 0.110 174.779 174.600 0.115 0.000 1.159 263 S CA -0.558 57.715 58.200 0.121 0.000 0.847 263 S CB 1.614 64.887 63.200 0.122 0.000 1.169 263 S HN 0.005 nan 8.310 nan 0.000 0.501 264 D N -0.799 119.631 120.400 0.050 0.000 2.349 264 D HA 0.250 4.888 4.640 -0.002 0.000 0.215 264 D C 1.467 177.729 176.300 -0.064 0.000 1.016 264 D CA 0.627 54.664 54.000 0.062 0.000 0.870 264 D CB -0.780 40.058 40.800 0.064 0.000 0.917 264 D HN 1.366 nan 8.370 nan 0.000 0.524 265 G N -0.027 108.538 108.800 -0.391 0.000 2.166 265 G HA2 -0.356 3.602 3.960 -0.002 0.000 0.260 265 G HA3 -0.356 3.602 3.960 -0.002 0.000 0.260 265 G C 1.115 175.682 174.900 -0.554 0.000 0.986 265 G CA 0.613 45.012 45.100 -1.169 0.000 0.683 265 G HN 0.354 nan 8.290 nan 0.000 0.527 266 V N 0.420 120.120 119.914 -0.356 0.000 2.307 266 V HA -0.103 4.016 4.120 -0.002 0.000 0.245 266 V C 2.902 178.809 176.094 -0.311 0.000 1.045 266 V CA 2.251 64.288 62.300 -0.439 0.000 1.024 266 V CB -0.470 31.132 31.823 -0.367 0.000 0.651 266 V HN 0.475 nan 8.190 nan 0.000 0.449 267 L N -1.280 119.804 121.223 -0.232 0.000 2.046 267 L HA -0.181 4.157 4.340 -0.002 0.000 0.208 267 L C 2.376 178.943 176.870 -0.505 0.000 1.077 267 L CA 1.817 56.445 54.840 -0.353 0.000 0.747 267 L CB -0.579 41.315 42.059 -0.274 0.000 0.896 267 L HN 0.345 nan 8.230 nan 0.000 0.432 268 F N 0.522 120.278 119.950 -0.323 0.000 2.134 268 F HA -0.238 4.288 4.527 -0.002 0.000 0.299 268 F C 2.631 178.390 175.800 -0.068 0.000 1.097 268 F CA 1.793 59.742 58.000 -0.085 0.000 1.264 268 F CB -0.059 39.105 39.000 0.273 0.000 1.001 268 F HN -0.050 nan 8.300 nan 0.000 0.479 269 S N 0.007 115.754 115.700 0.077 0.000 2.356 269 S HA -0.248 4.220 4.470 -0.002 0.000 0.223 269 S C 1.849 176.388 174.600 -0.102 0.000 1.032 269 S CA 1.485 59.727 58.200 0.071 0.000 1.005 269 S CB -0.494 62.759 63.200 0.088 0.000 0.867 269 S HN 0.509 nan 8.310 nan 0.000 0.449 270 Q N 0.754 120.433 119.800 -0.202 0.000 2.096 270 Q HA -0.079 4.260 4.340 -0.002 0.000 0.204 270 Q C 2.517 178.380 176.000 -0.228 0.000 0.982 270 Q CA 1.441 57.122 55.803 -0.204 0.000 0.850 270 Q CB -0.391 28.208 28.738 -0.232 0.000 0.901 270 Q HN 0.609 nan 8.270 nan 0.000 0.422 271 A N 0.271 122.883 122.820 -0.346 0.000 1.902 271 A HA -0.182 4.136 4.320 -0.002 0.000 0.217 271 A C 2.227 179.646 177.584 -0.274 0.000 1.181 271 A CA 1.877 53.709 52.037 -0.343 0.000 0.623 271 A CB -0.853 17.852 19.000 -0.492 0.000 0.818 271 A HN 0.329 nan 8.150 nan 0.000 0.443 272 T N 0.017 114.380 114.554 -0.318 0.000 2.746 272 T HA -0.139 4.210 4.350 -0.002 0.000 0.267 272 T C 1.738 176.384 174.700 -0.090 0.000 1.039 272 T CA 1.585 63.566 62.100 -0.199 0.000 1.142 272 T CB -0.301 68.496 68.868 -0.118 0.000 0.866 272 T HN 0.649 nan 8.240 nan 0.000 0.444 273 E N 0.751 120.910 120.200 -0.068 0.000 2.049 273 E HA -0.219 4.130 4.350 -0.002 0.000 0.198 273 E C 2.442 179.012 176.600 -0.051 0.000 1.007 273 E CA 1.166 57.545 56.400 -0.035 0.000 0.809 273 E CB -0.156 29.525 29.700 -0.031 0.000 0.749 273 E HN 0.331 nan 8.360 nan 0.000 0.450 274 R N 0.400 120.854 120.500 -0.077 0.000 2.066 274 R HA -0.122 4.217 4.340 -0.002 0.000 0.232 274 R C 2.310 178.573 176.300 -0.062 0.000 1.131 274 R CA 1.258 57.317 56.100 -0.069 0.000 0.955 274 R CB -0.201 30.049 30.300 -0.082 0.000 0.851 274 R HN 0.157 nan 8.270 nan 0.000 0.432 275 A N 1.053 123.828 122.820 -0.075 0.000 1.902 275 A HA -0.179 4.140 4.320 -0.002 0.000 0.217 275 A C 2.016 179.572 177.584 -0.046 0.000 1.181 275 A CA 1.298 53.298 52.037 -0.062 0.000 0.623 275 A CB -0.613 18.339 19.000 -0.079 0.000 0.818 275 A HN 0.382 nan 8.150 nan 0.000 0.443 276 L N -0.147 121.051 121.223 -0.042 0.000 2.027 276 L HA -0.111 4.228 4.340 -0.002 0.000 0.206 276 L C 2.261 179.107 176.870 -0.039 0.000 1.074 276 L CA 2.753 57.573 54.840 -0.033 0.000 0.745 276 L CB -0.760 41.286 42.059 -0.022 0.000 0.898 276 L HN 0.473 nan 8.230 nan 0.000 0.433 277 E N -0.224 119.952 120.200 -0.040 0.000 2.130 277 E HA -0.243 4.106 4.350 -0.002 0.000 0.196 277 E C 1.942 178.520 176.600 -0.036 0.000 0.998 277 E CA 1.500 57.876 56.400 -0.040 0.000 0.806 277 E CB -0.204 29.476 29.700 -0.035 0.000 0.738 277 E HN 0.525 nan 8.360 nan 0.000 0.459 278 N N -0.023 118.657 118.700 -0.034 0.000 2.166 278 N HA -0.120 4.619 4.740 -0.002 0.000 0.186 278 N C 1.813 177.308 175.510 -0.025 0.000 1.019 278 N CA 1.239 54.272 53.050 -0.028 0.000 0.856 278 N CB -0.156 38.314 38.487 -0.027 0.000 0.993 278 N HN 0.319 nan 8.380 nan 0.000 0.426 279 I N 0.746 121.300 120.570 -0.027 0.000 2.233 279 I HA -0.184 3.985 4.170 -0.002 0.000 0.243 279 I C 2.048 178.149 176.117 -0.026 0.000 1.093 279 I CA 0.730 62.016 61.300 -0.022 0.000 1.380 279 I CB -0.280 37.709 38.000 -0.018 0.000 1.067 279 I HN 0.051 nan 8.210 nan 0.000 0.413 280 L N 0.435 121.635 121.223 -0.038 0.000 2.042 280 L HA -0.139 4.200 4.340 -0.002 0.000 0.210 280 L C 1.694 178.542 176.870 -0.037 0.000 1.076 280 L CA 1.270 56.082 54.840 -0.047 0.000 0.749 280 L CB -0.942 41.072 42.059 -0.075 0.000 0.893 280 L HN 0.448 nan 8.230 nan 0.000 0.432 281 T N 0.000 114.535 114.554 -0.032 0.000 3.816 281 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 281 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 281 T CB 0.000 68.854 68.868 -0.024 0.000 0.612 281 T HN 0.000 nan 8.240 nan 0.000 0.658