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 2e0l_1_A DATA FIRST_RESID 1 DATA SEQUENCE KESRAKKFQR QHMDSDSSPS SSSTYcNLMM LLRNMTQGRc KPVNTFVHEP DATA SEQUENCE LVDVQNVcFQ EKVTcKNGQG NcYKSNSSMH ITDcRLTNGS RYPNcAYRTS DATA SEQUENCE PKERHIIVAc EGSPYVPVHF DASVEDST 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.609 176.600 0.015 0.000 0.988 1 K CA 0.000 56.294 56.287 0.012 0.000 0.838 1 K CB 0.000 32.507 32.500 0.012 0.000 1.064 2 E N 2.034 122.245 120.200 0.018 0.000 2.287 2 E HA 0.223 4.573 4.350 0.000 0.000 0.274 2 E C -1.039 175.579 176.600 0.031 0.000 0.896 2 E CA -0.566 55.849 56.400 0.024 0.000 0.788 2 E CB 1.565 31.278 29.700 0.023 0.000 1.244 2 E HN 0.612 nan 8.360 nan 0.000 0.408 3 S N 2.990 118.711 115.700 0.035 0.000 2.584 3 S HA 0.182 4.652 4.470 0.000 0.000 0.270 3 S C 1.017 175.650 174.600 0.055 0.000 1.346 3 S CA -0.349 57.875 58.200 0.039 0.000 1.018 3 S CB 1.352 64.574 63.200 0.037 0.000 0.899 3 S HN 0.658 nan 8.310 nan 0.000 0.542 4 R N 1.258 121.791 120.500 0.056 0.000 2.105 4 R HA -0.089 4.251 4.340 0.000 0.000 0.239 4 R C 2.574 178.943 176.300 0.116 0.000 1.135 4 R CA 1.438 57.587 56.100 0.082 0.000 0.967 4 R CB -1.002 29.335 30.300 0.061 0.000 0.861 4 R HN 0.820 nan 8.270 nan 0.000 0.442 5 A N 1.326 124.193 122.820 0.077 0.000 1.898 5 A HA -0.198 4.123 4.320 0.000 0.000 0.216 5 A C 2.067 179.742 177.584 0.151 0.000 1.181 5 A CA 1.506 53.595 52.037 0.087 0.000 0.620 5 A CB -0.252 18.767 19.000 0.031 0.000 0.819 5 A HN 0.074 nan 8.150 nan 0.000 0.442 6 K N 0.330 120.794 120.400 0.107 0.000 2.057 6 K HA -0.086 4.234 4.320 0.000 0.000 0.206 6 K C 2.008 178.668 176.600 0.098 0.000 1.050 6 K CA 1.867 58.212 56.287 0.096 0.000 0.935 6 K CB -0.266 32.270 32.500 0.060 0.000 0.715 6 K HN 0.451 nan 8.250 nan 0.000 0.439 7 K N -0.739 119.720 120.400 0.099 0.000 2.063 7 K HA -0.178 4.143 4.320 0.000 0.000 0.208 7 K C 2.041 178.699 176.600 0.096 0.000 1.048 7 K CA 1.590 57.920 56.287 0.073 0.000 0.928 7 K CB -0.358 32.189 32.500 0.078 0.000 0.713 7 K HN 0.185 nan 8.250 nan 0.000 0.442 8 F N 2.002 121.991 119.950 0.065 0.000 2.095 8 F HA -0.240 4.287 4.527 0.000 0.000 0.298 8 F C 2.210 178.070 175.800 0.100 0.000 1.104 8 F CA 1.745 59.831 58.000 0.144 0.000 1.232 8 F CB -0.130 38.952 39.000 0.136 0.000 0.987 8 F HN 0.144 nan 8.300 nan 0.000 0.475 9 Q N -0.109 119.835 119.800 0.240 0.000 2.050 9 Q HA -0.256 4.084 4.340 0.000 0.000 0.202 9 Q C 2.405 178.382 176.000 -0.037 0.000 0.980 9 Q CA 1.925 57.796 55.803 0.112 0.000 0.840 9 Q CB -0.409 28.422 28.738 0.155 0.000 0.898 9 Q HN 0.452 nan 8.270 nan 0.000 0.424 10 R N 0.780 121.255 120.500 -0.042 0.000 2.081 10 R HA -0.182 4.158 4.340 0.000 0.000 0.235 10 R C 2.021 178.218 176.300 -0.172 0.000 1.131 10 R CA 1.698 57.756 56.100 -0.070 0.000 0.960 10 R CB 0.047 30.317 30.300 -0.051 0.000 0.856 10 R HN 0.322 nan 8.270 nan 0.000 0.436 11 Q N -1.506 118.070 119.800 -0.373 0.000 2.187 11 Q HA -0.078 4.262 4.340 0.000 0.000 0.199 11 Q C 1.100 176.415 176.000 -1.142 0.000 0.957 11 Q CA 0.903 56.252 55.803 -0.757 0.000 0.857 11 Q CB 0.376 28.531 28.738 -0.970 0.000 0.929 11 Q HN 0.584 nan 8.270 nan 0.000 0.453 12 H N -2.067 116.638 119.070 -0.608 0.000 3.241 12 H HA 0.245 4.801 4.556 0.000 0.000 0.260 12 H C 0.076 175.171 175.328 -0.389 0.000 1.084 12 H CA 0.009 55.604 56.048 -0.756 0.000 1.203 12 H CB 0.886 29.982 29.762 -1.110 0.000 1.524 12 H HN 0.098 nan 8.280 nan 0.000 0.521 13 M N 1.415 120.948 119.600 -0.111 0.000 2.209 13 M HA 0.195 4.675 4.480 0.000 0.000 0.355 13 M C -0.433 175.914 176.300 0.078 0.000 1.171 13 M CA -0.184 55.132 55.300 0.026 0.000 1.069 13 M CB 1.420 34.059 32.600 0.066 0.000 1.622 13 M HN -0.029 nan 8.290 nan 0.000 0.459 14 D N 1.048 121.460 120.400 0.020 0.000 2.621 14 D HA 0.314 4.954 4.640 0.000 0.000 0.274 14 D C 0.290 176.585 176.300 -0.008 0.000 1.215 14 D CA 0.003 53.979 54.000 -0.040 0.000 0.810 14 D CB 0.729 41.425 40.800 -0.174 0.000 1.248 14 D HN 0.429 nan 8.370 nan 0.000 0.517 15 S N 0.392 116.117 115.700 0.040 0.000 2.423 15 S HA -0.074 4.396 4.470 0.000 0.000 0.231 15 S C 0.939 175.584 174.600 0.075 0.000 1.014 15 S CA 0.649 58.891 58.200 0.071 0.000 0.965 15 S CB 0.225 63.466 63.200 0.069 0.000 0.785 15 S HN 0.455 nan 8.310 nan 0.000 0.495 16 D N 1.366 121.801 120.400 0.059 0.000 2.368 16 D HA 0.146 4.787 4.640 0.000 0.000 0.218 16 D C 0.314 176.647 176.300 0.055 0.000 1.112 16 D CA 0.114 54.143 54.000 0.049 0.000 0.834 16 D CB 0.451 41.268 40.800 0.029 0.000 0.953 16 D HN 0.403 nan 8.370 nan 0.000 0.505 17 S N -0.696 115.067 115.700 0.105 0.000 2.568 17 S HA 0.398 4.868 4.470 0.000 0.000 0.302 17 S C 0.092 174.734 174.600 0.071 0.000 1.082 17 S CA -0.672 57.598 58.200 0.115 0.000 1.009 17 S CB 2.571 65.889 63.200 0.197 0.000 1.069 17 S HN -0.079 nan 8.310 nan 0.000 0.500 18 S N 1.721 117.391 115.700 -0.049 0.000 2.558 18 S HA 0.212 4.682 4.470 0.000 0.000 0.288 18 S C -1.577 172.745 174.600 -0.464 0.000 1.318 18 S CA -0.804 57.279 58.200 -0.195 0.000 1.056 18 S CB 0.021 63.126 63.200 -0.158 0.000 0.853 18 S HN 0.650 nan 8.310 nan 0.000 0.505 19 P HA 0.011 nan 4.420 nan 0.000 0.218 19 P C 0.267 177.210 177.300 -0.595 0.000 1.149 19 P CA 0.625 63.242 63.100 -0.805 0.000 0.817 19 P CB 0.130 31.303 31.700 -0.878 0.000 0.785 20 S N 0.351 115.818 115.700 -0.389 0.000 3.869 20 S HA 0.194 4.664 4.470 0.000 0.000 0.241 20 S C -0.008 174.439 174.600 -0.255 0.000 1.363 20 S CA -0.363 57.683 58.200 -0.256 0.000 0.894 20 S CB -1.348 61.755 63.200 -0.162 0.000 1.519 20 S HN -0.006 nan 8.310 nan 0.000 0.470 21 S N 3.217 118.702 115.700 -0.359 0.000 2.544 21 S HA 0.086 4.556 4.470 0.000 0.000 0.290 21 S C 0.816 175.342 174.600 -0.124 0.000 1.276 21 S CA -0.482 57.509 58.200 -0.348 0.000 1.075 21 S CB 0.491 63.306 63.200 -0.642 0.000 0.849 21 S HN 0.846 nan 8.310 nan 0.000 0.494 22 S N 2.515 118.197 115.700 -0.029 0.000 2.617 22 S HA 0.150 4.620 4.470 0.000 0.000 0.259 22 S C 1.580 176.215 174.600 0.058 0.000 1.301 22 S CA -0.208 58.000 58.200 0.014 0.000 0.984 22 S CB 0.560 63.776 63.200 0.026 0.000 0.954 22 S HN 0.816 nan 8.310 nan 0.000 0.572 23 S N -0.234 115.496 115.700 0.049 0.000 2.442 23 S HA -0.120 4.350 4.470 0.000 0.000 0.236 23 S C 1.549 176.203 174.600 0.089 0.000 1.007 23 S CA 1.168 59.407 58.200 0.064 0.000 0.965 23 S CB -1.480 61.746 63.200 0.044 0.000 0.773 23 S HN 1.042 nan 8.310 nan 0.000 0.504 24 T N -2.759 111.846 114.554 0.086 0.000 3.086 24 T HA 0.184 4.535 4.350 0.000 0.000 0.250 24 T C 1.257 176.008 174.700 0.085 0.000 1.074 24 T CA 0.002 62.148 62.100 0.076 0.000 0.988 24 T CB -0.688 68.205 68.868 0.042 0.000 0.988 24 T HN 0.450 nan 8.240 nan 0.000 0.530 25 Y N 1.590 121.880 120.300 -0.017 0.000 2.081 25 Y HA -0.233 4.317 4.550 0.000 0.000 0.280 25 Y C 2.423 178.274 175.900 -0.081 0.000 1.163 25 Y CA 1.454 59.520 58.100 -0.057 0.000 1.135 25 Y CB -0.839 37.589 38.460 -0.052 0.000 0.970 25 Y HN 0.320 nan 8.280 nan 0.000 0.498 26 c N 0.930 119.591 118.600 0.101 0.000 2.425 26 c HA -0.175 4.395 4.570 0.000 0.000 0.277 26 c C 2.474 176.503 174.090 -0.102 0.000 1.280 26 c CA 1.172 57.481 56.329 -0.033 0.000 1.744 26 c CB -1.454 41.146 42.510 0.150 0.000 1.989 26 c HN 0.646 nan 8.230 nan 0.000 0.491 27 N N 1.254 119.988 118.700 0.057 0.000 2.061 27 N HA -0.107 4.633 4.740 0.000 0.000 0.193 27 N C 1.597 177.085 175.510 -0.036 0.000 1.030 27 N CA 1.364 54.470 53.050 0.093 0.000 0.856 27 N CB -0.563 37.975 38.487 0.085 0.000 1.023 27 N HN 0.500 nan 8.380 nan 0.000 0.424 28 L N -0.317 120.828 121.223 -0.130 0.000 2.068 28 L HA 0.009 4.349 4.340 0.000 0.000 0.204 28 L C 2.176 178.881 176.870 -0.275 0.000 1.076 28 L CA 0.784 55.517 54.840 -0.177 0.000 0.753 28 L CB -0.332 41.614 42.059 -0.187 0.000 0.910 28 L HN 0.151 nan 8.230 nan 0.000 0.439 29 M N -0.827 118.483 119.600 -0.484 0.000 2.200 29 M HA -0.113 4.367 4.480 0.000 0.000 0.265 29 M C 2.358 178.488 176.300 -0.285 0.000 1.066 29 M CA 1.436 56.379 55.300 -0.595 0.000 1.127 29 M CB -0.638 31.181 32.600 -1.302 0.000 1.379 29 M HN 0.231 nan 8.290 nan 0.000 0.420 30 M N -0.120 119.340 119.600 -0.234 0.000 2.159 30 M HA -0.157 4.323 4.480 0.000 0.000 0.263 30 M C 2.286 178.540 176.300 -0.077 0.000 1.063 30 M CA 1.336 56.532 55.300 -0.174 0.000 1.110 30 M CB -1.587 30.707 32.600 -0.510 0.000 1.374 30 M HN 0.250 nan 8.290 nan 0.000 0.411 31 L N 0.639 121.825 121.223 -0.062 0.000 1.994 31 L HA -0.136 4.204 4.340 0.000 0.000 0.208 31 L C 2.110 178.953 176.870 -0.044 0.000 1.071 31 L CA 1.680 56.505 54.840 -0.024 0.000 0.745 31 L CB -1.011 41.035 42.059 -0.021 0.000 0.892 31 L HN 0.127 nan 8.230 nan 0.000 0.431 32 L N -0.131 121.041 121.223 -0.086 0.000 2.131 32 L HA -0.111 4.230 4.340 0.000 0.000 0.210 32 L C 2.196 179.029 176.870 -0.062 0.000 1.092 32 L CA 1.446 56.235 54.840 -0.084 0.000 0.759 32 L CB -1.235 40.746 42.059 -0.130 0.000 0.903 32 L HN 0.353 nan 8.230 nan 0.000 0.435 33 R N 0.385 120.853 120.500 -0.053 0.000 2.426 33 R HA 0.155 4.495 4.340 0.000 0.000 0.263 33 R C 0.106 176.387 176.300 -0.031 0.000 0.961 33 R CA -0.105 55.979 56.100 -0.027 0.000 1.086 33 R CB -0.624 29.694 30.300 0.029 0.000 1.186 33 R HN 0.411 nan 8.270 nan 0.000 0.537 34 N N 0.121 118.808 118.700 -0.021 0.000 2.782 34 N HA -0.197 4.543 4.740 0.000 0.000 0.251 34 N C 0.315 175.821 175.510 -0.007 0.000 1.101 34 N CA 0.969 54.015 53.050 -0.007 0.000 0.764 34 N CB -1.300 37.181 38.487 -0.010 0.000 1.122 34 N HN 0.314 nan 8.380 nan 0.000 0.561 35 M N -0.013 119.578 119.600 -0.015 0.000 2.505 35 M HA 0.030 4.510 4.480 0.000 0.000 0.230 35 M C 1.262 177.598 176.300 0.061 0.000 1.153 35 M CA 0.837 56.128 55.300 -0.016 0.000 0.997 35 M CB 0.120 32.669 32.600 -0.085 0.000 1.606 35 M HN 0.241 nan 8.290 nan 0.000 0.481 36 T N -3.334 111.280 114.554 0.100 0.000 3.252 36 T HA 0.246 4.596 4.350 0.000 0.000 0.286 36 T C 0.205 175.061 174.700 0.260 0.000 1.013 36 T CA -0.521 61.699 62.100 0.198 0.000 0.914 36 T CB 0.246 69.241 68.868 0.212 0.000 1.131 36 T HN 0.025 nan 8.240 nan 0.000 0.529 37 Q N 1.122 121.014 119.800 0.153 0.000 2.296 37 Q HA 0.548 4.889 4.340 0.000 0.000 0.257 37 Q C 1.305 177.324 176.000 0.031 0.000 0.942 37 Q CA 0.724 56.618 55.803 0.151 0.000 0.939 37 Q CB 1.043 29.825 28.738 0.074 0.000 1.198 37 Q HN 0.583 nan 8.270 nan 0.000 0.429 38 G N 3.104 111.878 108.800 -0.043 0.000 2.498 38 G HA2 -0.277 3.683 3.960 0.000 0.000 0.229 38 G HA3 -0.277 3.683 3.960 0.000 0.000 0.229 38 G C 0.162 174.410 174.900 -1.087 0.000 1.156 38 G CA 0.436 45.281 45.100 -0.426 0.000 0.680 38 G HN 0.644 nan 8.290 nan 0.000 0.512 39 R N -0.846 119.239 120.500 -0.693 0.000 2.716 39 R HA 0.578 4.919 4.340 0.000 0.000 0.271 39 R C -1.087 175.193 176.300 -0.032 0.000 1.028 39 R CA -0.258 55.538 56.100 -0.505 0.000 0.883 39 R CB 0.445 30.583 30.300 -0.271 0.000 1.250 39 R HN 0.393 nan 8.270 nan 0.000 0.465 40 c N 1.778 120.447 118.600 0.115 0.000 2.349 40 c HA 0.275 4.846 4.570 0.000 0.000 0.348 40 c C 0.708 174.887 174.090 0.149 0.000 1.223 40 c CA -0.444 56.001 56.329 0.194 0.000 1.746 40 c CB -0.365 42.231 42.510 0.144 0.000 2.360 40 c HN 0.697 nan 8.230 nan 0.000 0.533 41 K N 5.645 126.150 120.400 0.174 0.000 2.453 41 K HA 0.035 4.355 4.320 0.000 0.000 0.280 41 K C -1.089 175.636 176.600 0.207 0.000 1.045 41 K CA -0.660 55.701 56.287 0.123 0.000 1.059 41 K CB 0.810 33.338 32.500 0.047 0.000 0.901 41 K HN 0.428 nan 8.250 nan 0.000 0.475 42 P HA -0.124 nan 4.420 nan 0.000 0.217 42 P C 0.054 177.464 177.300 0.182 0.000 1.151 42 P CA 0.836 64.014 63.100 0.130 0.000 0.828 42 P CB -0.025 31.717 31.700 0.070 0.000 0.788 43 V N -3.833 116.161 119.914 0.133 0.000 2.971 43 V HA 0.808 4.928 4.120 0.000 0.000 0.309 43 V C -1.394 174.708 176.094 0.012 0.000 1.130 43 V CA -1.161 61.199 62.300 0.101 0.000 0.964 43 V CB 1.868 33.736 31.823 0.075 0.000 1.029 43 V HN -0.011 nan 8.190 nan 0.000 0.427 44 N N 0.545 119.212 118.700 -0.056 0.000 2.555 44 N HA 0.672 5.412 4.740 0.000 0.000 0.265 44 N C -1.332 174.007 175.510 -0.286 0.000 1.135 44 N CA -0.151 52.767 53.050 -0.221 0.000 0.925 44 N CB 2.700 40.946 38.487 -0.402 0.000 1.662 44 N HN 0.963 nan 8.380 nan 0.000 0.489 45 T N 2.308 116.594 114.554 -0.447 0.000 2.807 45 T HA 0.546 4.896 4.350 0.000 0.000 0.279 45 T C -1.034 173.281 174.700 -0.641 0.000 0.993 45 T CA -0.166 61.628 62.100 -0.509 0.000 0.970 45 T CB 0.199 68.564 68.868 -0.839 0.000 0.950 45 T HN 0.244 nan 8.240 nan 0.000 0.441 46 F N 1.581 121.389 119.950 -0.236 0.000 2.450 46 F HA 0.612 5.139 4.527 0.000 0.000 0.332 46 F C 0.041 175.682 175.800 -0.265 0.000 1.093 46 F CA -0.976 56.874 58.000 -0.249 0.000 1.003 46 F CB 1.519 40.416 39.000 -0.172 0.000 1.151 46 F HN 0.163 nan 8.300 nan 0.000 0.474 47 V N 2.884 122.770 119.914 -0.047 0.000 2.384 47 V HA 0.226 4.346 4.120 0.000 0.000 0.287 47 V C -0.213 175.856 176.094 -0.042 0.000 1.020 47 V CA -0.841 61.470 62.300 0.018 0.000 0.850 47 V CB 1.005 32.903 31.823 0.125 0.000 0.987 47 V HN 0.673 nan 8.190 nan 0.000 0.436 48 H N 4.431 123.580 119.070 0.131 0.000 2.588 48 H HA 0.461 5.017 4.556 0.000 0.000 0.223 48 H C -0.352 175.049 175.328 0.121 0.000 1.804 48 H CA -0.183 55.924 56.048 0.098 0.000 1.269 48 H CB 0.451 30.234 29.762 0.036 0.000 1.670 48 H HN 0.627 nan 8.280 nan 0.000 0.539 49 E N 1.106 121.416 120.200 0.182 0.000 2.429 49 E HA 0.321 4.671 4.350 0.000 0.000 0.276 49 E C -2.779 173.894 176.600 0.122 0.000 0.953 49 E CA -2.302 54.193 56.400 0.157 0.000 0.787 49 E CB 1.966 31.754 29.700 0.147 0.000 1.307 49 E HN 0.139 nan 8.360 nan 0.000 0.458 50 P HA -0.008 nan 4.420 nan 0.000 0.266 50 P C 1.004 178.364 177.300 0.100 0.000 1.195 50 P CA -0.149 63.005 63.100 0.089 0.000 0.768 50 P CB 0.513 32.258 31.700 0.074 0.000 0.838 51 L N 5.702 126.983 121.223 0.098 0.000 2.013 51 L HA -0.191 4.149 4.340 0.000 0.000 0.212 51 L C 2.135 179.065 176.870 0.100 0.000 1.073 51 L CA 1.938 56.845 54.840 0.112 0.000 0.753 51 L CB -1.180 40.939 42.059 0.100 0.000 0.890 51 L HN 0.226 nan 8.230 nan 0.000 0.432 52 V N -0.301 119.661 119.914 0.080 0.000 2.392 52 V HA -0.297 3.823 4.120 0.000 0.000 0.249 52 V C 2.102 178.243 176.094 0.079 0.000 1.059 52 V CA 2.368 64.712 62.300 0.073 0.000 1.051 52 V CB -0.559 31.298 31.823 0.057 0.000 0.658 52 V HN 0.582 nan 8.190 nan 0.000 0.455 53 D N -0.360 120.088 120.400 0.081 0.000 2.144 53 D HA -0.109 4.531 4.640 0.000 0.000 0.200 53 D C 2.139 178.492 176.300 0.089 0.000 0.978 53 D CA 1.604 55.652 54.000 0.080 0.000 0.833 53 D CB -0.274 40.572 40.800 0.078 0.000 0.961 53 D HN 0.449 nan 8.370 nan 0.000 0.470 54 V N 0.809 120.788 119.914 0.108 0.000 2.379 54 V HA -0.204 3.916 4.120 0.000 0.000 0.245 54 V C 2.420 178.546 176.094 0.054 0.000 1.044 54 V CA 1.373 63.744 62.300 0.119 0.000 1.036 54 V CB -0.524 31.427 31.823 0.214 0.000 0.664 54 V HN 0.162 nan 8.190 nan 0.000 0.453 55 Q N 0.156 119.988 119.800 0.053 0.000 2.135 55 Q HA -0.214 4.127 4.340 0.000 0.000 0.204 55 Q C 2.022 178.054 176.000 0.053 0.000 0.981 55 Q CA 1.551 57.362 55.803 0.013 0.000 0.856 55 Q CB -0.269 28.505 28.738 0.060 0.000 0.902 55 Q HN 0.586 nan 8.270 nan 0.000 0.425 56 N N -0.098 118.670 118.700 0.113 0.000 2.453 56 N HA -0.079 4.661 4.740 0.000 0.000 0.183 56 N C 1.531 177.118 175.510 0.129 0.000 1.041 56 N CA 0.493 53.662 53.050 0.200 0.000 0.900 56 N CB 0.031 38.602 38.487 0.140 0.000 0.961 56 N HN 0.057 nan 8.380 nan 0.000 0.443 57 V N 0.151 120.078 119.914 0.023 0.000 2.594 57 V HA -0.229 3.891 4.120 0.000 0.000 0.253 57 V C 2.137 178.128 176.094 -0.170 0.000 1.069 57 V CA 0.979 63.271 62.300 -0.012 0.000 1.082 57 V CB -0.700 31.126 31.823 0.004 0.000 0.680 57 V HN 0.372 nan 8.190 nan 0.000 0.469 58 c N -0.401 117.943 118.600 -0.428 0.000 2.430 58 c HA -0.077 4.493 4.570 0.000 0.000 0.288 58 c C 1.846 175.139 174.090 -1.329 0.000 1.448 58 c CA 0.701 56.403 56.329 -1.044 0.000 1.784 58 c CB -1.652 40.199 42.510 -1.099 0.000 1.776 58 c HN 0.606 nan 8.230 nan 0.000 0.547 59 F N -0.403 119.390 119.950 -0.261 0.000 2.683 59 F HA 0.207 4.735 4.527 0.000 0.000 0.306 59 F C 1.481 177.264 175.800 -0.027 0.000 1.102 59 F CA -0.303 57.615 58.000 -0.135 0.000 1.244 59 F CB -0.197 38.761 39.000 -0.070 0.000 1.029 59 F HN 0.254 nan 8.300 nan 0.000 0.545 60 Q N 0.090 119.952 119.800 0.103 0.000 3.042 60 Q HA 0.175 4.515 4.340 0.000 0.000 0.201 60 Q C 0.075 176.209 176.000 0.223 0.000 1.156 60 Q CA -0.801 55.096 55.803 0.157 0.000 0.440 60 Q CB 0.239 29.053 28.738 0.128 0.000 5.406 60 Q HN 0.121 nan 8.270 nan 0.000 0.316 61 E N 1.743 122.052 120.200 0.181 0.000 2.257 61 E HA 0.037 4.387 4.350 0.000 0.000 0.278 61 E C -1.003 175.672 176.600 0.124 0.000 1.049 61 E CA -0.023 56.456 56.400 0.133 0.000 0.876 61 E CB 0.622 30.358 29.700 0.060 0.000 1.035 61 E HN 0.140 nan 8.360 nan 0.000 0.419 62 K N 3.980 124.417 120.400 0.061 0.000 2.339 62 K HA 0.164 4.484 4.320 0.000 0.000 0.286 62 K C -0.487 175.992 176.600 -0.202 0.000 1.050 62 K CA -0.433 55.716 56.287 -0.230 0.000 0.956 62 K CB 0.629 33.021 32.500 -0.182 0.000 0.990 62 K HN 0.394 nan 8.250 nan 0.000 0.475 63 V N 0.201 119.947 119.914 -0.280 0.000 3.102 63 V HA 0.457 4.577 4.120 0.000 0.000 0.312 63 V C -0.279 175.702 176.094 -0.188 0.000 1.135 63 V CA -1.010 61.184 62.300 -0.177 0.000 1.022 63 V CB 1.725 33.471 31.823 -0.128 0.000 1.056 63 V HN 0.654 nan 8.190 nan 0.000 0.436 64 T N 1.805 116.284 114.554 -0.125 0.000 2.870 64 T HA 0.264 4.614 4.350 0.000 0.000 0.300 64 T C 0.268 174.910 174.700 -0.095 0.000 0.989 64 T CA 0.064 62.101 62.100 -0.105 0.000 1.139 64 T CB 0.106 68.931 68.868 -0.072 0.000 0.920 64 T HN 0.962 nan 8.240 nan 0.000 0.537 65 c N 3.792 122.339 118.600 -0.089 0.000 2.689 65 c HA 0.098 4.668 4.570 0.000 0.000 0.409 65 c C 2.250 176.320 174.090 -0.034 0.000 1.293 65 c CA -0.603 55.692 56.329 -0.056 0.000 2.136 65 c CB -0.075 42.403 42.510 -0.052 0.000 2.719 65 c HN 0.937 nan 8.230 nan 0.000 0.644 66 K N 1.692 122.088 120.400 -0.007 0.000 2.211 66 K HA -0.164 4.156 4.320 0.000 0.000 0.204 66 K C 1.415 178.012 176.600 -0.005 0.000 1.047 66 K CA 1.744 58.031 56.287 0.001 0.000 0.935 66 K CB -0.099 32.417 32.500 0.027 0.000 0.728 66 K HN 0.780 nan 8.250 nan 0.000 0.452 67 N N -0.731 117.960 118.700 -0.015 0.000 2.270 67 N HA 0.010 4.750 4.740 0.000 0.000 0.198 67 N C 0.873 176.364 175.510 -0.033 0.000 1.117 67 N CA 0.847 53.882 53.050 -0.025 0.000 0.845 67 N CB 0.717 39.183 38.487 -0.036 0.000 0.980 67 N HN 0.190 nan 8.380 nan 0.000 0.486 68 G N -0.053 108.725 108.800 -0.037 0.000 2.179 68 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 68 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 68 G C -0.293 174.581 174.900 -0.044 0.000 0.977 68 G CA 0.647 45.724 45.100 -0.039 0.000 0.641 68 G HN 0.820 nan 8.290 nan 0.000 0.533 69 Q N -0.960 118.810 119.800 -0.051 0.000 2.456 69 Q HA 0.648 4.989 4.340 0.000 0.000 0.283 69 Q C 0.328 176.291 176.000 -0.062 0.000 1.084 69 Q CA -0.287 55.485 55.803 -0.051 0.000 0.801 69 Q CB 2.267 30.978 28.738 -0.045 0.000 1.434 69 Q HN 1.956 nan 8.270 nan 0.000 0.419 70 G N 1.442 110.212 108.800 -0.050 0.000 2.756 70 G HA2 -0.174 3.786 3.960 0.000 0.000 0.678 70 G HA3 -0.174 3.786 3.960 0.000 0.000 0.678 70 G C -1.353 173.519 174.900 -0.048 0.000 1.349 70 G CA -0.553 44.520 45.100 -0.045 0.000 0.847 70 G HN 0.686 nan 8.290 nan 0.000 0.548 71 N N -0.261 118.427 118.700 -0.021 0.000 2.476 71 N HA 0.511 5.251 4.740 0.000 0.000 0.257 71 N C -0.507 174.918 175.510 -0.141 0.000 0.970 71 N CA -0.092 52.927 53.050 -0.052 0.000 0.938 71 N CB 1.320 39.918 38.487 0.186 0.000 1.144 71 N HN 0.706 nan 8.380 nan 0.000 0.500 72 c N 2.137 120.508 118.600 -0.382 0.000 2.454 72 c HA 0.630 5.201 4.570 0.000 0.000 0.336 72 c C -0.646 172.998 174.090 -0.742 0.000 1.189 72 c CA -0.559 55.560 56.329 -0.349 0.000 1.877 72 c CB 0.084 42.482 42.510 -0.186 0.000 2.348 72 c HN 0.616 nan 8.230 nan 0.000 0.508 73 Y N 0.492 120.731 120.300 -0.103 0.000 2.470 73 Y HA 0.481 5.031 4.550 0.000 0.000 0.341 73 Y C -0.102 175.747 175.900 -0.086 0.000 1.021 73 Y CA -0.660 57.390 58.100 -0.084 0.000 1.025 73 Y CB 1.338 39.737 38.460 -0.101 0.000 1.266 73 Y HN 0.531 nan 8.280 nan 0.000 0.448 74 K N 2.152 122.597 120.400 0.075 0.000 2.206 74 K HA 0.546 4.867 4.320 0.000 0.000 0.264 74 K C -0.334 176.330 176.600 0.106 0.000 0.967 74 K CA -0.615 55.699 56.287 0.046 0.000 0.844 74 K CB 1.047 33.547 32.500 0.000 0.000 1.099 74 K HN 0.782 nan 8.250 nan 0.000 0.441 75 S N 3.195 118.973 115.700 0.129 0.000 2.562 75 S HA 0.040 4.510 4.470 0.000 0.000 0.281 75 S C 0.709 175.458 174.600 0.249 0.000 1.333 75 S CA -0.509 57.780 58.200 0.149 0.000 1.052 75 S CB 0.825 64.085 63.200 0.099 0.000 0.884 75 S HN 0.685 nan 8.310 nan 0.000 0.506 76 N N 1.783 120.584 118.700 0.168 0.000 2.166 76 N HA -0.016 4.724 4.740 0.000 0.000 0.186 76 N C 0.197 175.841 175.510 0.224 0.000 1.019 76 N CA 0.853 54.009 53.050 0.177 0.000 0.856 76 N CB -0.377 38.173 38.487 0.106 0.000 0.993 76 N HN 0.588 nan 8.380 nan 0.000 0.426 77 S N -0.740 114.995 115.700 0.059 0.000 2.638 77 S HA 0.300 4.770 4.470 0.000 0.000 0.298 77 S C -0.135 174.150 174.600 -0.524 0.000 1.111 77 S CA -0.763 57.361 58.200 -0.127 0.000 1.027 77 S CB 2.460 65.618 63.200 -0.069 0.000 1.064 77 S HN 0.089 nan 8.310 nan 0.000 0.525 78 S N 1.887 117.218 115.700 -0.615 0.000 2.505 78 S HA 0.438 4.908 4.470 0.000 0.000 0.276 78 S C -0.398 174.007 174.600 -0.324 0.000 1.274 78 S CA -0.374 57.470 58.200 -0.594 0.000 1.053 78 S CB -0.326 62.654 63.200 -0.366 0.000 0.919 78 S HN 0.537 nan 8.310 nan 0.000 0.490 79 M N 3.506 122.968 119.600 -0.231 0.000 2.537 79 M HA 0.346 4.826 4.480 0.000 0.000 0.324 79 M C -0.594 175.634 176.300 -0.120 0.000 1.187 79 M CA -0.682 54.534 55.300 -0.141 0.000 0.993 79 M CB 1.373 33.973 32.600 0.000 0.000 1.666 79 M HN 0.693 nan 8.290 nan 0.000 0.461 80 H N 2.298 121.402 119.070 0.056 0.000 2.955 80 H HA 0.373 4.929 4.556 0.000 0.000 0.290 80 H C -0.459 174.985 175.328 0.193 0.000 1.047 80 H CA 0.016 56.110 56.048 0.077 0.000 1.484 80 H CB 0.071 29.858 29.762 0.041 0.000 1.501 80 H HN 0.464 nan 8.280 nan 0.000 0.521 81 I N -0.451 120.285 120.570 0.277 0.000 3.145 81 I HA 0.686 4.856 4.170 0.000 0.000 0.313 81 I C -0.823 175.437 176.117 0.239 0.000 1.122 81 I CA -0.861 60.602 61.300 0.272 0.000 0.987 81 I CB 2.825 40.919 38.000 0.156 0.000 1.236 81 I HN 0.284 nan 8.210 nan 0.000 0.453 82 T N 1.461 116.146 114.554 0.219 0.000 2.928 82 T HA 0.356 4.707 4.350 0.000 0.000 0.296 82 T C -1.216 173.577 174.700 0.155 0.000 1.000 82 T CA -0.384 61.819 62.100 0.172 0.000 0.989 82 T CB 1.232 70.204 68.868 0.173 0.000 1.005 82 T HN 0.527 nan 8.240 nan 0.000 0.442 83 D N 1.551 122.017 120.400 0.109 0.000 2.210 83 D HA 0.459 5.099 4.640 0.000 0.000 0.249 83 D C -0.462 175.921 176.300 0.138 0.000 1.062 83 D CA -0.280 53.772 54.000 0.086 0.000 0.891 83 D CB 1.057 41.900 40.800 0.071 0.000 1.186 83 D HN 0.483 nan 8.370 nan 0.000 0.432 84 c N 2.535 121.210 118.600 0.125 0.000 2.408 84 c HA 0.561 5.131 4.570 0.000 0.000 0.321 84 c C 0.089 174.313 174.090 0.224 0.000 1.245 84 c CA -0.799 55.635 56.329 0.175 0.000 1.523 84 c CB 0.604 43.156 42.510 0.069 0.000 2.178 84 c HN 0.416 nan 8.230 nan 0.000 0.488 85 R N 2.151 122.837 120.500 0.310 0.000 2.532 85 R HA 0.470 4.810 4.340 0.000 0.000 0.297 85 R C -1.035 175.399 176.300 0.223 0.000 0.984 85 R CA -0.837 55.413 56.100 0.250 0.000 0.884 85 R CB 1.641 32.020 30.300 0.131 0.000 1.182 85 R HN 0.596 nan 8.270 nan 0.000 0.442 86 L N 3.102 124.378 121.223 0.087 0.000 2.559 86 L HA 0.004 4.344 4.340 0.000 0.000 0.274 86 L C 0.450 177.215 176.870 -0.176 0.000 1.205 86 L CA 0.765 55.406 54.840 -0.331 0.000 0.907 86 L CB 0.658 42.575 42.059 -0.236 0.000 1.153 86 L HN 0.750 nan 8.230 nan 0.000 0.490 87 T N 1.045 115.469 114.554 -0.216 0.000 2.926 87 T HA 0.066 4.416 4.350 0.000 0.000 0.307 87 T C 1.172 175.824 174.700 -0.079 0.000 1.059 87 T CA 0.081 62.121 62.100 -0.099 0.000 1.122 87 T CB 0.435 69.254 68.868 -0.082 0.000 0.972 87 T HN 0.731 nan 8.240 nan 0.000 0.545 88 N N 2.401 121.076 118.700 -0.041 0.000 2.060 88 N HA -0.095 4.645 4.740 0.000 0.000 0.195 88 N C 2.110 177.601 175.510 -0.032 0.000 1.028 88 N CA 2.208 55.241 53.050 -0.029 0.000 0.861 88 N CB -0.957 37.521 38.487 -0.014 0.000 1.029 88 N HN 0.870 nan 8.380 nan 0.000 0.428 89 G N -1.206 107.573 108.800 -0.035 0.000 2.598 89 G HA2 -0.022 3.938 3.960 0.000 0.000 0.215 89 G HA3 -0.022 3.938 3.960 0.000 0.000 0.215 89 G C 0.307 175.183 174.900 -0.039 0.000 1.131 89 G CA 0.077 45.159 45.100 -0.031 0.000 0.785 89 G HN 0.281 nan 8.290 nan 0.000 0.539 90 S N 0.564 116.227 115.700 -0.061 0.000 2.564 90 S HA 0.475 4.946 4.470 0.000 0.000 0.278 90 S C 0.224 174.802 174.600 -0.037 0.000 1.333 90 S CA -0.228 57.929 58.200 -0.072 0.000 1.048 90 S CB 0.635 63.750 63.200 -0.142 0.000 0.900 90 S HN 0.656 nan 8.310 nan 0.000 0.505 91 R N 1.643 122.133 120.500 -0.017 0.000 2.584 91 R HA 0.285 4.625 4.340 0.000 0.000 0.276 91 R C -1.470 174.860 176.300 0.050 0.000 1.046 91 R CA -0.908 55.208 56.100 0.027 0.000 0.906 91 R CB 0.517 30.832 30.300 0.025 0.000 1.215 91 R HN 0.526 nan 8.270 nan 0.000 0.449 92 Y N 4.617 124.906 120.300 -0.020 0.000 2.904 92 Y HA 0.002 4.552 4.550 0.000 0.000 0.336 92 Y C -1.149 174.747 175.900 -0.007 0.000 1.263 92 Y CA -0.470 57.625 58.100 -0.008 0.000 1.547 92 Y CB 0.721 39.180 38.460 -0.001 0.000 1.272 92 Y HN 0.588 nan 8.280 nan 0.000 0.596 93 P HA 0.067 nan 4.420 nan 0.000 0.258 93 P C -0.900 176.182 177.300 -0.364 0.000 1.416 93 P CA 0.093 62.577 63.100 -1.027 0.000 0.927 93 P CB -0.005 31.108 31.700 -0.978 0.000 1.444 94 N N 0.790 119.382 118.700 -0.180 0.000 2.469 94 N HA 0.124 4.864 4.740 0.000 0.000 0.239 94 N C -1.146 174.331 175.510 -0.055 0.000 1.053 94 N CA -0.329 52.664 53.050 -0.094 0.000 0.937 94 N CB -0.159 38.283 38.487 -0.074 0.000 1.163 94 N HN -0.037 nan 8.380 nan 0.000 0.509 95 c N 3.540 122.126 118.600 -0.024 0.000 2.250 95 c HA 0.784 5.354 4.570 0.000 0.000 0.319 95 c C 0.553 174.596 174.090 -0.078 0.000 1.124 95 c CA -1.019 55.287 56.329 -0.037 0.000 1.527 95 c CB -1.187 41.410 42.510 0.146 0.000 2.001 95 c HN 0.773 nan 8.230 nan 0.000 0.435 96 A N 2.967 125.652 122.820 -0.225 0.000 2.306 96 A HA 0.900 5.220 4.320 0.000 0.000 0.330 96 A C -1.332 176.012 177.584 -0.399 0.000 1.146 96 A CA -0.272 51.675 52.037 -0.150 0.000 0.827 96 A CB 0.728 19.682 19.000 -0.077 0.000 1.178 96 A HN 0.760 nan 8.150 nan 0.000 0.490 97 Y N -0.228 120.092 120.300 0.033 0.000 2.492 97 Y HA 0.568 5.118 4.550 0.000 0.000 0.346 97 Y C 0.327 176.258 175.900 0.053 0.000 0.997 97 Y CA -0.519 57.609 58.100 0.048 0.000 1.025 97 Y CB 2.044 40.542 38.460 0.063 0.000 1.263 97 Y HN 0.810 nan 8.280 nan 0.000 0.454 98 R N 0.687 121.305 120.500 0.197 0.000 2.404 98 R HA 0.564 4.904 4.340 0.000 0.000 0.291 98 R C -0.951 175.457 176.300 0.181 0.000 1.025 98 R CA -0.195 55.993 56.100 0.148 0.000 0.991 98 R CB 0.832 31.190 30.300 0.097 0.000 1.053 98 R HN 0.683 nan 8.270 nan 0.000 0.479 99 T N 1.841 116.484 114.554 0.149 0.000 2.771 99 T HA 0.245 4.595 4.350 0.000 0.000 0.281 99 T C -0.810 173.947 174.700 0.095 0.000 0.982 99 T CA -0.353 61.837 62.100 0.152 0.000 0.978 99 T CB 1.393 70.358 68.868 0.161 0.000 0.930 99 T HN 0.417 nan 8.240 nan 0.000 0.447 100 S N 4.996 120.749 115.700 0.088 0.000 2.664 100 S HA 0.481 4.951 4.470 0.000 0.000 0.262 100 S C -2.756 171.867 174.600 0.039 0.000 1.229 100 S CA -1.556 56.678 58.200 0.056 0.000 1.151 100 S CB 0.546 63.784 63.200 0.063 0.000 1.054 100 S HN 0.364 nan 8.310 nan 0.000 0.483 101 P HA 0.389 nan 4.420 nan 0.000 0.280 101 P C -1.070 176.239 177.300 0.015 0.000 1.244 101 P CA -0.285 62.803 63.100 -0.021 0.000 0.784 101 P CB 0.719 32.361 31.700 -0.096 0.000 0.913 102 K N 0.846 121.271 120.400 0.043 0.000 2.578 102 K HA 0.546 4.866 4.320 0.000 0.000 0.287 102 K C -1.141 175.494 176.600 0.059 0.000 1.010 102 K CA -0.974 55.342 56.287 0.049 0.000 0.889 102 K CB 1.573 34.104 32.500 0.050 0.000 1.514 102 K HN 0.232 nan 8.250 nan 0.000 0.424 103 E N 1.004 121.220 120.200 0.028 0.000 2.158 103 E HA 0.419 4.769 4.350 0.000 0.000 0.271 103 E C -0.932 175.662 176.600 -0.010 0.000 0.911 103 E CA -0.988 55.397 56.400 -0.026 0.000 0.767 103 E CB 1.513 31.144 29.700 -0.115 0.000 1.120 103 E HN 0.252 nan 8.360 nan 0.000 0.405 104 R N 1.415 121.908 120.500 -0.011 0.000 2.680 104 R HA 0.317 4.657 4.340 0.000 0.000 0.269 104 R C -0.787 175.508 176.300 -0.009 0.000 1.026 104 R CA -0.817 55.310 56.100 0.044 0.000 0.889 104 R CB 1.166 31.529 30.300 0.106 0.000 1.241 104 R HN 0.627 nan 8.270 nan 0.000 0.463 105 H N 2.462 121.548 119.070 0.027 0.000 2.732 105 H HA 0.258 4.814 4.556 0.000 0.000 0.351 105 H C 0.517 175.860 175.328 0.024 0.000 1.090 105 H CA 0.187 56.247 56.048 0.021 0.000 1.431 105 H CB 1.193 30.958 29.762 0.005 0.000 1.447 105 H HN 0.428 nan 8.280 nan 0.000 0.582 106 I N 0.625 121.259 120.570 0.106 0.000 2.498 106 I HA 0.476 4.646 4.170 0.000 0.000 0.301 106 I C -0.470 175.573 176.117 -0.123 0.000 0.984 106 I CA -0.764 60.530 61.300 -0.010 0.000 1.204 106 I CB 1.302 39.352 38.000 0.083 0.000 1.362 106 I HN 0.336 nan 8.210 nan 0.000 0.471 107 I N 6.518 126.880 120.570 -0.347 0.000 2.410 107 I HA 0.460 4.630 4.170 0.000 0.000 0.286 107 I C -0.446 175.405 176.117 -0.443 0.000 1.009 107 I CA -0.902 60.229 61.300 -0.282 0.000 1.111 107 I CB 1.888 39.767 38.000 -0.202 0.000 1.262 107 I HN 0.569 nan 8.210 nan 0.000 0.443 108 V N 2.719 122.478 119.914 -0.259 0.000 2.914 108 V HA 0.932 5.052 4.120 0.000 0.000 0.314 108 V C -0.053 175.984 176.094 -0.096 0.000 1.084 108 V CA -0.703 61.453 62.300 -0.240 0.000 0.963 108 V CB 1.721 33.404 31.823 -0.233 0.000 1.025 108 V HN 0.733 nan 8.190 nan 0.000 0.432 109 A N 2.106 124.903 122.820 -0.038 0.000 2.310 109 A HA 0.790 5.111 4.320 0.000 0.000 0.299 109 A C -0.120 177.378 177.584 -0.143 0.000 1.147 109 A CA -0.312 51.723 52.037 -0.004 0.000 0.818 109 A CB 0.567 19.620 19.000 0.088 0.000 1.096 109 A HN 1.185 nan 8.150 nan 0.000 0.495 110 c N 1.046 119.525 118.600 -0.200 0.000 2.634 110 c HA 0.899 5.469 4.570 0.000 0.000 0.313 110 c C -0.204 173.505 174.090 -0.634 0.000 1.198 110 c CA -0.369 55.609 56.329 -0.585 0.000 1.605 110 c CB 1.199 43.081 42.510 -1.046 0.000 2.196 110 c HN 1.061 nan 8.230 nan 0.000 0.486 111 E N 0.772 120.599 120.200 -0.622 0.000 2.409 111 E HA 0.625 4.975 4.350 0.000 0.000 0.280 111 E C -0.402 176.157 176.600 -0.070 0.000 1.079 111 E CA -0.166 56.105 56.400 -0.214 0.000 0.840 111 E CB 1.148 30.811 29.700 -0.061 0.000 1.309 111 E HN 1.735 nan 8.360 nan 0.000 0.447 112 G N 0.251 109.127 108.800 0.127 0.000 2.631 112 G HA2 0.129 4.089 3.960 0.000 0.000 0.504 112 G HA3 0.129 4.089 3.960 0.000 0.000 0.504 112 G C -0.813 174.185 174.900 0.163 0.000 1.306 112 G CA -0.330 44.833 45.100 0.105 0.000 0.897 112 G HN 1.004 nan 8.290 nan 0.000 0.520 113 S N 1.200 116.963 115.700 0.104 0.000 2.774 113 S HA 0.705 5.175 4.470 0.000 0.000 0.297 113 S C -1.362 173.283 174.600 0.075 0.000 1.143 113 S CA -0.240 58.022 58.200 0.103 0.000 1.090 113 S CB 0.767 64.011 63.200 0.074 0.000 1.019 113 S HN 0.907 nan 8.310 nan 0.000 0.482 114 P HA 0.181 nan 4.420 nan 0.000 0.272 114 P C -1.172 176.223 177.300 0.158 0.000 1.223 114 P CA -0.410 62.767 63.100 0.128 0.000 0.784 114 P CB 0.257 32.022 31.700 0.108 0.000 0.923 115 Y N 2.335 122.660 120.300 0.043 0.000 2.584 115 Y HA 0.317 4.867 4.550 0.000 0.000 0.351 115 Y C 0.251 176.063 175.900 -0.146 0.000 1.030 115 Y CA -0.202 57.858 58.100 -0.067 0.000 1.332 115 Y CB -0.264 38.126 38.460 -0.117 0.000 1.148 115 Y HN 0.234 nan 8.280 nan 0.000 0.528 116 V N 4.103 123.825 119.914 -0.319 0.000 3.102 116 V HA 0.731 4.851 4.120 0.000 0.000 0.312 116 V C -2.958 172.859 176.094 -0.462 0.000 1.135 116 V CA -3.380 58.732 62.300 -0.312 0.000 1.022 116 V CB 2.030 33.768 31.823 -0.142 0.000 1.056 116 V HN 0.455 nan 8.190 nan 0.000 0.436 117 P HA 0.263 nan 4.420 nan 0.000 0.267 117 P C 0.443 177.322 177.300 -0.702 0.000 1.205 117 P CA 0.334 62.949 63.100 -0.808 0.000 0.765 117 P CB 0.936 31.796 31.700 -1.400 0.000 0.828 118 V N -0.115 119.556 119.914 -0.404 0.000 3.398 118 V HA 0.390 4.510 4.120 0.000 0.000 0.298 118 V C -0.083 176.134 176.094 0.206 0.000 1.496 118 V CA 0.180 62.439 62.300 -0.068 0.000 1.044 118 V CB -0.792 31.005 31.823 -0.043 0.000 0.880 118 V HN 0.594 nan 8.190 nan 0.000 0.443 119 H N -0.289 118.826 119.070 0.074 0.000 3.087 119 H HA 0.541 5.097 4.556 0.000 0.000 0.348 119 H C -2.030 173.436 175.328 0.230 0.000 1.092 119 H CA -0.756 55.418 56.048 0.210 0.000 1.285 119 H CB 1.723 31.526 29.762 0.068 0.000 1.875 119 H HN 0.131 nan 8.280 nan 0.000 0.512 120 F N 4.784 124.474 119.950 -0.434 0.000 2.390 120 F HA 0.211 4.738 4.527 0.000 0.000 0.361 120 F C 0.554 175.851 175.800 -0.839 0.000 1.124 120 F CA -0.039 57.624 58.000 -0.561 0.000 1.149 120 F CB 0.874 39.258 39.000 -1.026 0.000 1.160 120 F HN 0.814 nan 8.300 nan 0.000 0.501 121 D N 3.539 123.454 120.400 -0.809 0.000 2.269 121 D HA 0.375 5.015 4.640 0.000 0.000 0.220 121 D C -0.260 175.912 176.300 -0.213 0.000 0.962 121 D CA 1.047 54.818 54.000 -0.381 0.000 0.884 121 D CB 0.459 41.196 40.800 -0.106 0.000 1.023 121 D HN 0.573 nan 8.370 nan 0.000 0.484 122 A N -1.091 121.498 122.820 -0.385 0.000 2.544 122 A HA 0.595 4.915 4.320 0.000 0.000 0.291 122 A C -1.398 176.097 177.584 -0.148 0.000 1.055 122 A CA -0.349 51.614 52.037 -0.124 0.000 0.651 122 A CB 0.930 19.888 19.000 -0.070 0.000 1.296 122 A HN 0.167 nan 8.150 nan 0.000 0.431 123 S N -0.651 115.094 115.700 0.074 0.000 2.548 123 S HA 0.891 5.361 4.470 0.000 0.000 0.286 123 S C -0.503 174.146 174.600 0.082 0.000 1.098 123 S CA -0.117 58.147 58.200 0.106 0.000 0.930 123 S CB 1.226 64.566 63.200 0.233 0.000 1.070 123 S HN 2.276 nan 8.310 nan 0.000 0.480 124 V N -0.759 119.210 119.914 0.092 0.000 2.971 124 V HA 0.612 4.732 4.120 0.000 0.000 0.309 124 V C 0.693 176.861 176.094 0.124 0.000 1.130 124 V CA -0.773 61.571 62.300 0.074 0.000 0.964 124 V CB 1.556 33.391 31.823 0.020 0.000 1.029 124 V HN 1.068 nan 8.190 nan 0.000 0.427 125 E N 1.753 122.010 120.200 0.095 0.000 2.112 125 E HA -0.071 4.279 4.350 0.000 0.000 0.190 125 E C 0.552 177.233 176.600 0.136 0.000 0.979 125 E CA 0.960 57.435 56.400 0.124 0.000 0.814 125 E CB 0.143 29.887 29.700 0.072 0.000 0.762 125 E HN 0.984 nan 8.360 nan 0.000 0.460 126 D N 0.597 121.009 120.400 0.021 0.000 2.345 126 D HA 0.006 4.647 4.640 0.000 0.000 0.247 126 D C -0.368 175.776 176.300 -0.260 0.000 1.108 126 D CA -0.060 53.908 54.000 -0.053 0.000 0.894 126 D CB 1.731 42.499 40.800 -0.053 0.000 1.203 126 D HN -0.101 nan 8.370 nan 0.000 0.430 127 S N 1.024 116.584 115.700 -0.234 0.000 2.652 127 S HA 0.535 5.006 4.470 0.000 0.000 0.270 127 S C -0.270 174.191 174.600 -0.231 0.000 1.243 127 S CA 0.214 58.172 58.200 -0.404 0.000 0.999 127 S CB 0.338 63.496 63.200 -0.069 0.000 0.973 127 S HN 0.767 nan 8.310 nan 0.000 0.544 128 T N 0.000 114.431 114.554 -0.205 0.000 3.816 128 T HA 0.000 4.350 4.350 0.000 0.000 0.228 128 T CA 0.000 62.042 62.100 -0.097 0.000 1.349 128 T CB 0.000 68.834 68.868 -0.057 0.000 0.612 128 T HN 0.000 nan 8.240 nan 0.000 0.658