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 1ve0_1_A DATA FIRST_RESID 2 DATA SEQUENCE KIISKEFTVK TRSRFDSIDI TEQVSEAIKG INNGIAHVIV KHTTCAIIIN DATA SEQUENCE EAESGLXKDF LNWAKKLVPP DGEFEHNIID NNGHAHVISA IIGNSRVVPI DATA SEQUENCE IEGKLDLGTW QRIILLEFDG PRTRTVLVKS XGE 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.610 176.600 0.017 0.000 0.988 2 K CA 0.000 56.294 56.287 0.012 0.000 0.838 2 K CB 0.000 32.507 32.500 0.011 0.000 1.064 3 I N 4.938 125.518 120.570 0.016 0.000 2.468 3 I HA 0.393 4.563 4.170 0.001 0.000 0.285 3 I C -0.616 175.513 176.117 0.020 0.000 1.039 3 I CA -0.990 60.322 61.300 0.020 0.000 1.074 3 I CB 1.547 39.556 38.000 0.014 0.000 1.228 3 I HN 0.388 nan 8.210 nan 0.000 0.436 4 I N 4.475 125.061 120.570 0.027 0.000 2.441 4 I HA 0.411 4.581 4.170 0.001 0.000 0.295 4 I C -0.091 176.044 176.117 0.031 0.000 0.994 4 I CA -0.398 60.918 61.300 0.027 0.000 1.144 4 I CB 1.845 39.863 38.000 0.030 0.000 1.314 4 I HN 0.465 nan 8.210 nan 0.000 0.445 5 S N 6.618 122.333 115.700 0.025 0.000 2.756 5 S HA 0.548 5.018 4.470 0.001 0.000 0.303 5 S C -0.533 174.083 174.600 0.026 0.000 1.135 5 S CA -0.884 57.329 58.200 0.021 0.000 1.066 5 S CB 1.616 64.820 63.200 0.006 0.000 1.008 5 S HN 0.415 nan 8.310 nan 0.000 0.482 6 K N 2.264 122.688 120.400 0.039 0.000 2.501 6 K HA 0.448 4.768 4.320 0.001 0.000 0.252 6 K C -1.043 175.592 176.600 0.059 0.000 0.934 6 K CA -0.711 55.611 56.287 0.058 0.000 0.797 6 K CB 2.724 35.276 32.500 0.087 0.000 1.270 6 K HN 0.540 nan 8.250 nan 0.000 0.431 7 E N 2.055 122.282 120.200 0.045 0.000 2.244 7 E HA 0.545 4.896 4.350 0.001 0.000 0.266 7 E C -1.036 175.619 176.600 0.092 0.000 0.914 7 E CA -0.879 55.506 56.400 -0.025 0.000 0.794 7 E CB 1.567 31.229 29.700 -0.064 0.000 1.210 7 E HN 0.385 nan 8.360 nan 0.000 0.414 8 F N -1.636 118.319 119.950 0.007 0.000 2.645 8 F HA 0.642 5.169 4.527 0.001 0.000 0.310 8 F C -0.663 175.147 175.800 0.016 0.000 1.102 8 F CA -1.012 56.994 58.000 0.009 0.000 0.952 8 F CB 1.188 40.192 39.000 0.008 0.000 1.326 8 F HN 0.292 nan 8.300 nan 0.000 0.456 9 T N 0.051 114.762 114.554 0.261 0.000 2.912 9 T HA 0.821 5.171 4.350 0.001 0.000 0.288 9 T C -0.851 173.982 174.700 0.220 0.000 1.030 9 T CA -0.483 61.705 62.100 0.147 0.000 1.020 9 T CB 1.557 70.475 68.868 0.084 0.000 1.056 9 T HN 1.658 nan 8.240 nan 0.000 0.480 10 V N -0.994 119.004 119.914 0.140 0.000 2.841 10 V HA 0.769 4.889 4.120 0.001 0.000 0.310 10 V C -0.874 175.247 176.094 0.045 0.000 1.090 10 V CA -1.138 61.232 62.300 0.117 0.000 0.930 10 V CB 2.043 33.954 31.823 0.145 0.000 1.014 10 V HN 0.914 nan 8.190 nan 0.000 0.425 11 K N 3.539 123.957 120.400 0.029 0.000 2.253 11 K HA 0.469 4.790 4.320 0.001 0.000 0.277 11 K C 0.144 176.737 176.600 -0.011 0.000 1.053 11 K CA 0.093 56.381 56.287 0.002 0.000 0.892 11 K CB 1.377 33.881 32.500 0.007 0.000 1.102 11 K HN 1.165 nan 8.250 nan 0.000 0.469 12 T N 1.228 115.759 114.554 -0.038 0.000 2.897 12 T HA 0.360 4.711 4.350 0.001 0.000 0.294 12 T C 0.840 175.521 174.700 -0.033 0.000 1.004 12 T CA -0.534 61.538 62.100 -0.046 0.000 1.106 12 T CB 1.025 69.838 68.868 -0.091 0.000 0.949 12 T HN 0.573 nan 8.240 nan 0.000 0.520 13 R N 1.259 121.749 120.500 -0.018 0.000 2.334 13 R HA 0.427 4.767 4.340 0.001 0.000 0.216 13 R C 0.637 176.938 176.300 0.003 0.000 0.905 13 R CA -0.286 55.812 56.100 -0.004 0.000 1.064 13 R CB 0.428 30.732 30.300 0.006 0.000 1.046 13 R HN 0.609 nan 8.270 nan 0.000 0.508 14 S N -1.024 114.675 115.700 -0.002 0.000 2.672 14 S HA 0.253 4.724 4.470 0.001 0.000 0.271 14 S C 0.048 174.647 174.600 -0.001 0.000 1.171 14 S CA -0.849 57.364 58.200 0.021 0.000 0.817 14 S CB 1.506 64.742 63.200 0.060 0.000 1.150 14 S HN 0.145 nan 8.310 nan 0.000 0.478 15 R N -0.108 120.413 120.500 0.035 0.000 2.073 15 R HA 0.055 4.395 4.340 0.001 0.000 0.234 15 R C -0.449 175.735 176.300 -0.195 0.000 1.134 15 R CA 1.486 57.560 56.100 -0.043 0.000 0.952 15 R CB -0.168 30.173 30.300 0.068 0.000 0.850 15 R HN 0.529 nan 8.270 nan 0.000 0.433 16 F N 0.711 120.682 119.950 0.035 0.000 2.411 16 F HA 0.309 4.836 4.527 0.000 0.000 0.352 16 F C -0.256 175.531 175.800 -0.022 0.000 1.123 16 F CA -0.712 57.304 58.000 0.026 0.000 1.044 16 F CB 1.653 40.710 39.000 0.095 0.000 1.135 16 F HN 0.003 nan 8.300 nan 0.000 0.461 17 D N 0.823 121.239 120.400 0.027 0.000 2.609 17 D HA 0.533 5.174 4.640 0.001 0.000 0.239 17 D C -1.547 174.736 176.300 -0.029 0.000 1.229 17 D CA -0.509 53.498 54.000 0.012 0.000 0.808 17 D CB 2.226 43.011 40.800 -0.027 0.000 1.448 17 D HN 0.359 nan 8.370 nan 0.000 0.433 18 S N 0.970 116.684 115.700 0.023 0.000 2.614 18 S HA 0.765 5.235 4.470 0.001 0.000 0.288 18 S C -0.699 173.927 174.600 0.043 0.000 1.137 18 S CA -0.795 57.428 58.200 0.038 0.000 0.992 18 S CB 0.683 63.967 63.200 0.140 0.000 1.026 18 S HN 0.396 nan 8.310 nan 0.000 0.486 19 I N 2.164 122.751 120.570 0.028 0.000 2.466 19 I HA 0.330 4.501 4.170 0.001 0.000 0.289 19 I C -0.898 175.251 176.117 0.052 0.000 1.026 19 I CA -0.605 60.719 61.300 0.040 0.000 1.078 19 I CB 1.954 39.974 38.000 0.033 0.000 1.249 19 I HN 0.653 nan 8.210 nan 0.000 0.429 20 D N 7.278 127.712 120.400 0.056 0.000 2.338 20 D HA 0.180 4.821 4.640 0.001 0.000 0.255 20 D C 0.617 176.943 176.300 0.044 0.000 1.237 20 D CA -0.017 54.016 54.000 0.055 0.000 0.883 20 D CB 0.905 41.739 40.800 0.055 0.000 1.087 20 D HN 0.542 nan 8.370 nan 0.000 0.485 21 I N 0.625 121.231 120.570 0.060 0.000 3.941 21 I HA 0.105 4.275 4.170 0.001 0.000 0.335 21 I C 1.168 177.289 176.117 0.006 0.000 1.402 21 I CA -0.512 60.824 61.300 0.060 0.000 1.112 21 I CB 0.161 38.296 38.000 0.225 0.000 1.043 21 I HN 0.024 nan 8.210 nan 0.000 0.395 22 T N 1.277 115.836 114.554 0.009 0.000 2.665 22 T HA -0.160 4.191 4.350 0.001 0.000 0.268 22 T C 1.706 176.374 174.700 -0.054 0.000 1.035 22 T CA 2.012 64.109 62.100 -0.005 0.000 1.151 22 T CB -0.200 68.672 68.868 0.006 0.000 0.862 22 T HN 0.450 nan 8.240 nan 0.000 0.438 23 E N 1.426 121.579 120.200 -0.078 0.000 2.085 23 E HA -0.151 4.200 4.350 0.001 0.000 0.194 23 E C 2.390 178.875 176.600 -0.191 0.000 0.994 23 E CA 1.248 57.584 56.400 -0.107 0.000 0.801 23 E CB -0.402 29.243 29.700 -0.092 0.000 0.743 23 E HN 0.580 nan 8.360 nan 0.000 0.453 24 Q N 0.287 119.883 119.800 -0.340 0.000 2.119 24 Q HA -0.066 4.275 4.340 0.001 0.000 0.201 24 Q C 2.340 178.021 176.000 -0.531 0.000 0.972 24 Q CA 0.896 56.293 55.803 -0.675 0.000 0.847 24 Q CB -0.226 27.617 28.738 -1.492 0.000 0.903 24 Q HN 0.082 nan 8.270 nan 0.000 0.433 25 V N 0.626 120.394 119.914 -0.243 0.000 2.453 25 V HA -0.238 3.882 4.120 0.001 0.000 0.247 25 V C 2.237 178.327 176.094 -0.007 0.000 1.048 25 V CA 1.765 64.081 62.300 0.025 0.000 1.049 25 V CB -0.808 31.081 31.823 0.109 0.000 0.672 25 V HN 0.515 nan 8.190 nan 0.000 0.457 26 S N -0.252 115.420 115.700 -0.047 0.000 2.399 26 S HA -0.197 4.274 4.470 0.001 0.000 0.231 26 S C 1.782 176.361 174.600 -0.034 0.000 1.022 26 S CA 1.235 59.416 58.200 -0.033 0.000 0.983 26 S CB -0.328 62.849 63.200 -0.039 0.000 0.803 26 S HN 0.611 nan 8.310 nan 0.000 0.480 27 E N 2.015 122.177 120.200 -0.063 0.000 2.072 27 E HA 0.113 4.464 4.350 0.001 0.000 0.190 27 E C 2.400 178.994 176.600 -0.010 0.000 0.982 27 E CA 1.108 57.479 56.400 -0.048 0.000 0.803 27 E CB -0.715 28.936 29.700 -0.082 0.000 0.755 27 E HN 0.674 nan 8.360 nan 0.000 0.453 28 A N 1.689 124.517 122.820 0.013 0.000 2.067 28 A HA -0.109 4.212 4.320 0.001 0.000 0.219 28 A C 2.193 179.813 177.584 0.062 0.000 1.158 28 A CA 0.976 53.060 52.037 0.079 0.000 0.661 28 A CB -0.812 18.306 19.000 0.197 0.000 0.801 28 A HN 0.379 nan 8.150 nan 0.000 0.452 29 I N -3.711 116.883 120.570 0.040 0.000 3.578 29 I HA 0.123 4.293 4.170 0.001 0.000 0.295 29 I C 0.155 176.284 176.117 0.019 0.000 1.280 29 I CA -0.181 61.138 61.300 0.030 0.000 1.347 29 I CB -0.143 37.869 38.000 0.020 0.000 1.051 29 I HN -0.082 nan 8.210 nan 0.000 0.460 30 K N 2.743 123.151 120.400 0.013 0.000 2.504 30 K HA 0.185 4.506 4.320 0.001 0.000 0.278 30 K C 1.007 177.614 176.600 0.011 0.000 1.025 30 K CA 1.102 57.394 56.287 0.008 0.000 1.093 30 K CB 0.252 32.754 32.500 0.004 0.000 0.873 30 K HN 0.619 nan 8.250 nan 0.000 0.483 31 G N 2.568 111.372 108.800 0.008 0.000 2.545 31 G HA2 -0.154 3.806 3.960 0.001 0.000 0.195 31 G HA3 -0.154 3.806 3.960 0.001 0.000 0.195 31 G C -0.121 174.784 174.900 0.008 0.000 1.009 31 G CA -0.697 44.408 45.100 0.009 0.000 0.703 31 G HN 0.449 nan 8.290 nan 0.000 0.479 32 I N 2.480 123.056 120.570 0.009 0.000 2.377 32 I HA 0.340 4.511 4.170 0.001 0.000 0.293 32 I C 0.947 177.066 176.117 0.002 0.000 0.987 32 I CA -0.573 60.732 61.300 0.008 0.000 1.185 32 I CB 1.347 39.353 38.000 0.011 0.000 1.341 32 I HN 0.278 nan 8.210 nan 0.000 0.455 33 N N 5.889 124.589 118.700 0.001 0.000 2.436 33 N HA 0.001 4.742 4.740 0.001 0.000 0.178 33 N C 0.107 175.614 175.510 -0.005 0.000 1.026 33 N CA 0.493 53.541 53.050 -0.002 0.000 0.880 33 N CB 0.795 39.281 38.487 -0.002 0.000 1.061 33 N HN 0.763 nan 8.380 nan 0.000 0.434 34 N N -0.540 118.158 118.700 -0.003 0.000 2.397 34 N HA 0.437 5.177 4.740 0.001 0.000 0.291 34 N C -0.763 174.744 175.510 -0.005 0.000 1.065 34 N CA -0.127 52.920 53.050 -0.006 0.000 0.884 34 N CB 1.901 40.385 38.487 -0.005 0.000 1.551 34 N HN 0.285 nan 8.380 nan 0.000 0.487 35 G N 2.337 111.130 108.800 -0.010 0.000 2.513 35 G HA2 0.187 4.147 3.960 0.001 0.000 0.182 35 G HA3 0.187 4.147 3.960 0.001 0.000 0.182 35 G C -2.056 172.825 174.900 -0.030 0.000 1.190 35 G CA -0.500 44.594 45.100 -0.010 0.000 0.987 35 G HN 0.385 nan 8.290 nan 0.000 0.479 36 I N 1.324 121.870 120.570 -0.041 0.000 2.582 36 I HA 0.687 4.857 4.170 0.001 0.000 0.292 36 I C 0.137 176.171 176.117 -0.138 0.000 1.066 36 I CA -0.853 60.375 61.300 -0.119 0.000 1.053 36 I CB 1.349 39.243 38.000 -0.177 0.000 1.241 36 I HN 0.922 nan 8.210 nan 0.000 0.421 37 A N 6.126 128.845 122.820 -0.169 0.000 2.271 37 A HA 0.569 4.889 4.320 0.001 0.000 0.317 37 A C -0.658 176.806 177.584 -0.200 0.000 1.245 37 A CA -0.489 51.488 52.037 -0.100 0.000 0.857 37 A CB 0.300 19.279 19.000 -0.033 0.000 1.175 37 A HN 0.692 nan 8.150 nan 0.000 0.512 38 H N 2.460 121.536 119.070 0.010 0.000 2.597 38 H HA 0.303 4.859 4.556 0.001 0.000 0.303 38 H C -0.785 174.545 175.328 0.003 0.000 1.057 38 H CA -0.217 55.834 56.048 0.004 0.000 1.261 38 H CB 1.399 31.158 29.762 -0.004 0.000 1.397 38 H HN 0.341 nan 8.280 nan 0.000 0.461 39 V N 7.084 127.047 119.914 0.083 0.000 2.368 39 V HA 0.217 4.338 4.120 0.001 0.000 0.266 39 V C 0.503 176.617 176.094 0.034 0.000 1.045 39 V CA -0.188 62.144 62.300 0.054 0.000 0.899 39 V CB 0.198 32.053 31.823 0.053 0.000 1.006 39 V HN 0.541 nan 8.190 nan 0.000 0.470 40 I N 5.508 126.076 120.570 -0.003 0.000 2.608 40 I HA 0.617 4.788 4.170 0.001 0.000 0.295 40 I C -0.378 175.692 176.117 -0.079 0.000 1.049 40 I CA -1.017 60.267 61.300 -0.027 0.000 1.063 40 I CB 2.394 40.378 38.000 -0.028 0.000 1.248 40 I HN 0.456 nan 8.210 nan 0.000 0.424 41 V N 1.889 121.763 119.914 -0.066 0.000 2.555 41 V HA 0.508 4.628 4.120 0.001 0.000 0.302 41 V C 0.070 176.074 176.094 -0.149 0.000 1.038 41 V CA -0.788 61.451 62.300 -0.101 0.000 0.887 41 V CB 1.555 33.395 31.823 0.028 0.000 0.991 41 V HN 0.722 nan 8.190 nan 0.000 0.434 42 K N 2.130 122.343 120.400 -0.312 0.000 2.596 42 K HA 0.308 4.628 4.320 0.001 0.000 0.211 42 K C -0.134 176.290 176.600 -0.294 0.000 1.046 42 K CA -0.246 55.881 56.287 -0.267 0.000 1.202 42 K CB -0.218 32.124 32.500 -0.263 0.000 0.925 42 K HN 0.736 nan 8.250 nan 0.000 0.486 43 H N -0.185 118.855 119.070 -0.049 0.000 2.544 43 H HA 0.105 4.662 4.556 0.001 0.000 0.342 43 H C 1.288 176.592 175.328 -0.041 0.000 1.185 43 H CA 0.069 56.087 56.048 -0.050 0.000 1.264 43 H CB 1.838 31.558 29.762 -0.070 0.000 1.607 43 H HN 0.076 nan 8.280 nan 0.000 0.550 44 T N -3.459 111.152 114.554 0.094 0.000 3.044 44 T HA -0.002 4.349 4.350 0.001 0.000 0.260 44 T C 1.003 175.637 174.700 -0.111 0.000 1.019 44 T CA 0.350 62.473 62.100 0.039 0.000 0.921 44 T CB -0.185 68.770 68.868 0.144 0.000 1.053 44 T HN 0.603 nan 8.240 nan 0.000 0.533 45 T N -0.100 114.352 114.554 -0.168 0.000 3.200 45 T HA 0.449 4.799 4.350 0.001 0.000 0.284 45 T C 0.518 175.177 174.700 -0.068 0.000 1.009 45 T CA -0.249 61.693 62.100 -0.264 0.000 0.907 45 T CB -1.069 67.534 68.868 -0.442 0.000 1.120 45 T HN 0.712 nan 8.240 nan 0.000 0.534 46 C N 0.019 119.313 119.300 -0.009 0.000 3.090 46 C HA 1.026 5.486 4.460 0.001 0.000 0.305 46 C C -0.316 174.721 174.990 0.078 0.000 1.292 46 C CA -0.917 58.087 59.018 -0.022 0.000 1.482 46 C CB 1.141 28.783 27.740 -0.164 0.000 1.897 46 C HN 0.669 nan 8.230 nan 0.000 0.469 47 A N 1.298 124.169 122.820 0.085 0.000 2.530 47 A HA 0.926 5.247 4.320 0.001 0.000 0.288 47 A C -1.365 176.239 177.584 0.033 0.000 1.172 47 A CA -0.611 51.489 52.037 0.105 0.000 0.733 47 A CB 1.189 20.316 19.000 0.212 0.000 1.320 47 A HN 0.884 nan 8.150 nan 0.000 0.419 48 I N 1.332 121.919 120.570 0.028 0.000 2.465 48 I HA 0.539 4.709 4.170 0.001 0.000 0.291 48 I C -0.373 175.735 176.117 -0.014 0.000 1.014 48 I CA -0.310 60.992 61.300 0.002 0.000 1.093 48 I CB 1.135 39.142 38.000 0.010 0.000 1.267 48 I HN 0.758 nan 8.210 nan 0.000 0.431 49 I N 3.672 124.210 120.570 -0.054 0.000 2.969 49 I HA 0.616 4.786 4.170 0.001 0.000 0.307 49 I C -1.372 174.698 176.117 -0.079 0.000 1.149 49 I CA -0.906 60.339 61.300 -0.091 0.000 1.008 49 I CB 3.047 40.917 38.000 -0.217 0.000 1.232 49 I HN 0.112 nan 8.210 nan 0.000 0.435 50 I N 3.835 124.369 120.570 -0.061 0.000 2.382 50 I HA 0.535 4.705 4.170 0.001 0.000 0.285 50 I C -0.420 175.688 176.117 -0.016 0.000 1.007 50 I CA 0.003 61.289 61.300 -0.023 0.000 1.142 50 I CB 0.357 38.357 38.000 0.000 0.000 1.289 50 I HN 0.788 nan 8.210 nan 0.000 0.453 51 N N 3.546 122.250 118.700 0.007 0.000 3.449 51 N HA 0.182 4.922 4.740 0.001 0.000 0.312 51 N C -1.168 174.450 175.510 0.180 0.000 1.557 51 N CA -0.503 52.599 53.050 0.086 0.000 0.864 51 N CB 1.969 40.481 38.487 0.043 0.000 1.799 51 N HN 0.558 nan 8.380 nan 0.000 0.554 52 E N 0.348 120.709 120.200 0.269 0.000 2.259 52 E HA 0.445 4.796 4.350 0.001 0.000 0.281 52 E C -0.533 176.229 176.600 0.271 0.000 1.027 52 E CA -0.293 56.260 56.400 0.255 0.000 0.838 52 E CB 0.828 30.637 29.700 0.181 0.000 1.066 52 E HN 0.531 nan 8.360 nan 0.000 0.401 53 A N 5.363 128.310 122.820 0.212 0.000 2.929 53 A HA 0.032 4.352 4.320 0.001 0.000 0.279 53 A C 0.420 178.079 177.584 0.124 0.000 1.418 53 A CA -0.293 51.856 52.037 0.188 0.000 1.035 53 A CB -0.171 18.917 19.000 0.146 0.000 1.047 53 A HN 0.651 nan 8.150 nan 0.000 0.609 54 E N 0.336 120.587 120.200 0.084 0.000 2.398 54 E HA 0.053 4.403 4.350 0.001 0.000 0.263 54 E C 1.217 177.820 176.600 0.006 0.000 1.046 54 E CA 0.454 56.867 56.400 0.021 0.000 0.908 54 E CB 0.929 30.601 29.700 -0.047 0.000 0.963 54 E HN 0.341 nan 8.360 nan 0.000 0.431 55 S N 3.091 118.794 115.700 0.005 0.000 2.368 55 S HA -0.211 4.260 4.470 0.001 0.000 0.226 55 S C 1.725 176.312 174.600 -0.022 0.000 1.044 55 S CA 2.230 60.431 58.200 0.002 0.000 1.062 55 S CB -0.567 62.634 63.200 0.002 0.000 0.931 55 S HN 0.699 nan 8.310 nan 0.000 0.440 56 G N 1.559 110.331 108.800 -0.047 0.000 2.418 56 G HA2 -0.002 3.959 3.960 0.001 0.000 0.217 56 G HA3 -0.002 3.959 3.960 0.001 0.000 0.217 56 G C 0.715 175.542 174.900 -0.120 0.000 1.158 56 G CA 0.734 45.795 45.100 -0.065 0.000 0.771 56 G HN 0.488 nan 8.290 nan 0.000 0.545 60 D N 1.459 121.829 120.400 -0.051 0.000 2.133 60 D HA -0.151 4.489 4.640 0.001 0.000 0.195 60 D C 1.640 178.050 176.300 0.184 0.000 0.997 60 D CA 1.499 55.534 54.000 0.058 0.000 0.840 60 D CB -0.182 40.551 40.800 -0.111 0.000 0.947 60 D HN 0.051 nan 8.370 nan 0.000 0.452 61 F N 0.798 120.879 119.950 0.218 0.000 2.126 61 F HA -0.119 4.408 4.527 0.001 0.000 0.299 61 F C 2.510 178.493 175.800 0.306 0.000 1.096 61 F CA 0.627 58.772 58.000 0.241 0.000 1.255 61 F CB -0.971 38.141 39.000 0.186 0.000 0.997 61 F HN -0.029 nan 8.300 nan 0.000 0.479 62 L N -0.574 120.908 121.223 0.432 0.000 2.044 62 L HA -0.188 4.153 4.340 0.001 0.000 0.205 62 L C 2.266 179.238 176.870 0.169 0.000 1.075 62 L CA 1.148 56.220 54.840 0.387 0.000 0.747 62 L CB -0.787 41.451 42.059 0.298 0.000 0.903 62 L HN 0.095 nan 8.230 nan 0.000 0.435 63 N N -0.519 118.219 118.700 0.064 0.000 2.166 63 N HA -0.191 4.550 4.740 0.001 0.000 0.186 63 N C 1.623 177.015 175.510 -0.196 0.000 1.019 63 N CA 1.382 54.355 53.050 -0.127 0.000 0.856 63 N CB -0.280 38.111 38.487 -0.159 0.000 0.993 63 N HN 0.391 nan 8.380 nan 0.000 0.426 64 W N 1.406 122.735 121.300 0.049 0.000 2.518 64 W HA 0.200 4.861 4.660 0.001 0.000 0.273 64 W C 2.414 178.984 176.519 0.086 0.000 1.247 64 W CA 0.734 58.114 57.345 0.059 0.000 1.288 64 W CB -0.322 29.183 29.460 0.076 0.000 1.107 64 W HN 0.024 nan 8.180 nan 0.000 0.586 65 A N 0.535 123.541 122.820 0.309 0.000 1.902 65 A HA -0.205 4.116 4.320 0.001 0.000 0.217 65 A C 1.927 179.596 177.584 0.142 0.000 1.181 65 A CA 1.639 53.820 52.037 0.241 0.000 0.623 65 A CB -0.573 18.651 19.000 0.374 0.000 0.818 65 A HN 0.241 nan 8.150 nan 0.000 0.443 66 K N -0.190 120.236 120.400 0.044 0.000 2.147 66 K HA -0.126 4.194 4.320 0.001 0.000 0.205 66 K C 1.995 178.549 176.600 -0.076 0.000 1.049 66 K CA 1.502 57.739 56.287 -0.083 0.000 0.936 66 K CB -0.144 32.142 32.500 -0.356 0.000 0.722 66 K HN 0.449 nan 8.250 nan 0.000 0.446 67 K N 0.671 120.994 120.400 -0.128 0.000 2.103 67 K HA -0.048 4.272 4.320 0.001 0.000 0.204 67 K C 2.116 178.707 176.600 -0.015 0.000 1.052 67 K CA 0.914 57.105 56.287 -0.160 0.000 0.945 67 K CB -0.035 32.226 32.500 -0.397 0.000 0.722 67 K HN 0.076 nan 8.250 nan 0.000 0.443 68 L N 0.469 121.736 121.223 0.074 0.000 2.072 68 L HA -0.060 4.280 4.340 0.001 0.000 0.205 68 L C 0.719 177.649 176.870 0.101 0.000 1.079 68 L CA 0.636 55.542 54.840 0.110 0.000 0.752 68 L CB 0.145 42.292 42.059 0.147 0.000 0.906 68 L HN -0.115 nan 8.230 nan 0.000 0.436 69 V N 0.018 120.007 119.914 0.124 0.000 2.383 69 V HA 0.272 4.393 4.120 0.001 0.000 0.264 69 V C -2.433 173.816 176.094 0.259 0.000 1.001 69 V CA -1.400 61.026 62.300 0.210 0.000 0.828 69 V CB 0.672 32.631 31.823 0.226 0.000 1.069 69 V HN -0.033 nan 8.190 nan 0.000 0.451 70 P HA 0.101 nan 4.420 nan 0.000 0.261 70 P C -1.998 175.442 177.300 0.233 0.000 1.183 70 P CA -0.663 62.511 63.100 0.123 0.000 0.761 70 P CB 0.407 32.136 31.700 0.049 0.000 0.785 71 P HA -0.156 nan 4.420 nan 0.000 0.219 71 P C 0.058 177.431 177.300 0.121 0.000 1.146 71 P CA 1.423 64.431 63.100 -0.152 0.000 0.808 71 P CB -0.073 31.403 31.700 -0.373 0.000 0.779 72 D N -1.413 119.050 120.400 0.104 0.000 2.340 72 D HA 0.120 4.760 4.640 0.001 0.000 0.220 72 D C 1.384 177.746 176.300 0.103 0.000 1.039 72 D CA 0.081 54.137 54.000 0.094 0.000 0.866 72 D CB -0.478 40.340 40.800 0.031 0.000 0.913 72 D HN 0.073 nan 8.370 nan 0.000 0.523 73 G N 0.557 109.453 108.800 0.160 0.000 2.683 73 G HA2 0.062 4.022 3.960 0.001 0.000 0.260 73 G HA3 0.062 4.022 3.960 0.001 0.000 0.260 73 G C -0.365 174.362 174.900 -0.287 0.000 1.238 73 G CA -0.643 44.392 45.100 -0.108 0.000 0.934 73 G HN 0.180 nan 8.290 nan 0.000 0.534 74 E N -0.517 119.390 120.200 -0.489 0.000 2.152 74 E HA 0.377 4.728 4.350 0.001 0.000 0.285 74 E C -1.307 174.907 176.600 -0.643 0.000 1.043 74 E CA -0.344 55.836 56.400 -0.366 0.000 0.839 74 E CB 0.278 29.846 29.700 -0.219 0.000 1.069 74 E HN 0.160 nan 8.360 nan 0.000 0.399 75 F N 2.987 122.979 119.950 0.069 0.000 2.562 75 F HA 0.218 4.745 4.527 0.000 0.000 0.319 75 F C 0.949 176.798 175.800 0.081 0.000 1.154 75 F CA -0.759 57.294 58.000 0.090 0.000 0.931 75 F CB 1.862 40.945 39.000 0.139 0.000 1.198 75 F HN 0.518 nan 8.300 nan 0.000 0.444 76 E N 0.470 120.805 120.200 0.224 0.000 2.204 76 E HA -0.252 4.098 4.350 0.001 0.000 0.195 76 E C 1.446 178.141 176.600 0.159 0.000 0.990 76 E CA 1.235 57.722 56.400 0.145 0.000 0.821 76 E CB -0.055 29.705 29.700 0.101 0.000 0.750 76 E HN 0.715 nan 8.360 nan 0.000 0.477 77 H N 1.539 120.682 119.070 0.122 0.000 2.423 77 H HA -0.035 4.522 4.556 0.001 0.000 0.297 77 H C 1.457 176.830 175.328 0.074 0.000 1.075 77 H CA 1.377 57.460 56.048 0.059 0.000 1.342 77 H CB 0.026 29.793 29.762 0.008 0.000 1.395 77 H HN -0.012 nan 8.280 nan 0.000 0.530 78 N N 0.150 118.905 118.700 0.093 0.000 2.635 78 N HA -0.078 4.663 4.740 0.001 0.000 0.191 78 N C 1.449 176.942 175.510 -0.028 0.000 1.155 78 N CA 0.667 53.737 53.050 0.033 0.000 0.927 78 N CB -0.218 38.377 38.487 0.179 0.000 0.976 78 N HN 0.532 nan 8.380 nan 0.000 0.448 79 I N -0.289 120.253 120.570 -0.046 0.000 2.546 79 I HA -0.127 4.043 4.170 0.001 0.000 0.255 79 I C 1.535 177.602 176.117 -0.084 0.000 1.163 79 I CA 0.892 62.169 61.300 -0.040 0.000 1.457 79 I CB 0.089 38.077 38.000 -0.021 0.000 1.092 79 I HN 0.111 nan 8.210 nan 0.000 0.434 80 I N -1.039 119.421 120.570 -0.184 0.000 2.810 80 I HA 0.065 4.236 4.170 0.001 0.000 0.262 80 I C 0.263 176.263 176.117 -0.195 0.000 1.131 80 I CA 0.408 61.591 61.300 -0.195 0.000 1.453 80 I CB 0.382 38.232 38.000 -0.248 0.000 1.161 80 I HN 0.102 nan 8.210 nan 0.000 0.444 81 D N 0.552 120.771 120.400 -0.302 0.000 2.803 81 D HA 0.062 4.703 4.640 0.001 0.000 0.218 81 D C -0.828 175.440 176.300 -0.053 0.000 1.245 81 D CA -0.521 53.400 54.000 -0.131 0.000 0.821 81 D CB 1.047 41.821 40.800 -0.044 0.000 1.626 81 D HN 0.022 nan 8.370 nan 0.000 0.487 82 N N 1.949 120.672 118.700 0.039 0.000 2.843 82 N HA 0.001 4.742 4.740 0.001 0.000 0.284 82 N C -0.366 175.234 175.510 0.150 0.000 1.274 82 N CA -0.283 52.826 53.050 0.098 0.000 1.045 82 N CB -0.551 37.988 38.487 0.086 0.000 1.370 82 N HN 0.343 nan 8.380 nan 0.000 0.525 83 N N -1.786 117.017 118.700 0.172 0.000 2.377 83 N HA 0.146 4.886 4.740 0.001 0.000 0.259 83 N C 1.133 176.601 175.510 -0.071 0.000 1.332 83 N CA -0.408 52.681 53.050 0.065 0.000 0.877 83 N CB -0.193 38.273 38.487 -0.034 0.000 1.299 83 N HN 0.151 nan 8.380 nan 0.000 0.501 84 G N 1.209 109.975 108.800 -0.057 0.000 2.442 84 G HA2 -0.348 3.612 3.960 0.001 0.000 0.219 84 G HA3 -0.348 3.612 3.960 0.001 0.000 0.219 84 G C 1.346 175.685 174.900 -0.934 0.000 1.141 84 G CA 1.428 46.299 45.100 -0.382 0.000 0.763 84 G HN 0.681 nan 8.290 nan 0.000 0.554 85 H N 0.586 118.896 119.070 -1.266 0.000 2.387 85 H HA 0.146 4.702 4.556 0.001 0.000 0.299 85 H C 2.539 177.664 175.328 -0.337 0.000 1.090 85 H CA 1.380 56.972 56.048 -0.759 0.000 1.332 85 H CB -0.862 28.738 29.762 -0.271 0.000 1.386 85 H HN 0.309 nan 8.280 nan 0.000 0.516 86 A N 2.139 124.127 122.820 -1.388 0.000 1.930 86 A HA -0.171 4.149 4.320 0.001 0.000 0.217 86 A C 2.251 179.536 177.584 -0.499 0.000 1.175 86 A CA 1.252 52.765 52.037 -0.874 0.000 0.627 86 A CB -0.768 17.765 19.000 -0.778 0.000 0.815 86 A HN 0.507 nan 8.150 nan 0.000 0.443 87 H N -0.635 118.192 119.070 -0.405 0.000 2.321 87 H HA -0.086 4.471 4.556 0.000 0.000 0.300 87 H C 2.368 177.568 175.328 -0.212 0.000 1.087 87 H CA 1.863 57.745 56.048 -0.277 0.000 1.319 87 H CB -0.427 29.134 29.762 -0.337 0.000 1.379 87 H HN 0.288 nan 8.280 nan 0.000 0.501 88 V N 1.086 120.951 119.914 -0.082 0.000 2.261 88 V HA -0.215 3.906 4.120 0.001 0.000 0.246 88 V C 2.612 178.662 176.094 -0.073 0.000 1.047 88 V CA 1.656 63.940 62.300 -0.027 0.000 1.015 88 V CB -0.558 31.316 31.823 0.084 0.000 0.642 88 V HN 0.203 nan 8.190 nan 0.000 0.446 89 I N -0.070 120.391 120.570 -0.181 0.000 2.315 89 I HA -0.168 4.002 4.170 0.001 0.000 0.248 89 I C 2.462 178.436 176.117 -0.239 0.000 1.117 89 I CA 1.550 62.696 61.300 -0.257 0.000 1.404 89 I CB -0.317 37.382 38.000 -0.503 0.000 1.071 89 I HN 0.197 nan 8.210 nan 0.000 0.419 90 S N 0.600 116.165 115.700 -0.225 0.000 2.382 90 S HA -0.099 4.372 4.470 0.001 0.000 0.228 90 S C 2.172 176.771 174.600 -0.002 0.000 1.027 90 S CA 1.105 59.288 58.200 -0.028 0.000 0.991 90 S CB -0.538 62.677 63.200 0.024 0.000 0.823 90 S HN 0.652 nan 8.310 nan 0.000 0.469 91 A N 1.353 124.163 122.820 -0.018 0.000 1.898 91 A HA 0.012 4.333 4.320 0.001 0.000 0.216 91 A C 2.033 179.620 177.584 0.005 0.000 1.181 91 A CA 1.005 53.043 52.037 0.002 0.000 0.620 91 A CB -0.600 18.401 19.000 0.003 0.000 0.819 91 A HN 0.480 nan 8.150 nan 0.000 0.442 92 I N -0.349 120.219 120.570 -0.003 0.000 2.202 92 I HA -0.241 3.929 4.170 0.001 0.000 0.242 92 I C 2.285 178.411 176.117 0.015 0.000 1.091 92 I CA 1.337 62.641 61.300 0.007 0.000 1.368 92 I CB -0.316 37.688 38.000 0.007 0.000 1.058 92 I HN 0.287 nan 8.210 nan 0.000 0.410 93 I N 0.185 120.766 120.570 0.018 0.000 2.252 93 I HA -0.037 4.134 4.170 0.001 0.000 0.245 93 I C 1.089 177.227 176.117 0.034 0.000 1.102 93 I CA 0.858 62.180 61.300 0.036 0.000 1.385 93 I CB -0.639 37.404 38.000 0.072 0.000 1.064 93 I HN 0.432 nan 8.210 nan 0.000 0.414 94 G N 1.558 110.380 108.800 0.036 0.000 2.576 94 G HA2 -0.179 3.782 3.960 0.001 0.000 0.686 94 G HA3 -0.179 3.782 3.960 0.001 0.000 0.686 94 G C -0.019 174.904 174.900 0.038 0.000 1.242 94 G CA -0.095 45.023 45.100 0.031 0.000 0.819 94 G HN 0.317 nan 8.290 nan 0.000 0.655 95 N N -0.990 117.728 118.700 0.029 0.000 2.270 95 N HA 0.248 4.988 4.740 0.001 0.000 0.198 95 N C 0.607 176.128 175.510 0.018 0.000 1.117 95 N CA 0.781 53.846 53.050 0.026 0.000 0.845 95 N CB 0.528 39.024 38.487 0.015 0.000 0.980 95 N HN 1.603 nan 8.380 nan 0.000 0.486 96 S N -0.772 114.943 115.700 0.025 0.000 2.596 96 S HA 0.720 5.191 4.470 0.001 0.000 0.270 96 S C -1.088 173.535 174.600 0.038 0.000 1.155 96 S CA -0.969 57.251 58.200 0.034 0.000 0.827 96 S CB 2.893 66.122 63.200 0.049 0.000 1.130 96 S HN 0.047 nan 8.310 nan 0.000 0.467 97 R N 0.310 120.835 120.500 0.041 0.000 2.707 97 R HA 0.649 4.990 4.340 0.001 0.000 0.272 97 R C -1.145 175.161 176.300 0.010 0.000 1.011 97 R CA -0.629 55.486 56.100 0.024 0.000 0.893 97 R CB 1.761 32.067 30.300 0.009 0.000 1.233 97 R HN 1.035 nan 8.270 nan 0.000 0.464 98 V N -0.917 118.983 119.914 -0.024 0.000 2.630 98 V HA 0.830 4.951 4.120 0.001 0.000 0.305 98 V C -0.225 175.819 176.094 -0.084 0.000 1.046 98 V CA -0.692 61.542 62.300 -0.111 0.000 0.934 98 V CB 2.023 33.751 31.823 -0.159 0.000 1.003 98 V HN 0.333 nan 8.190 nan 0.000 0.451 99 V N 5.184 125.035 119.914 -0.104 0.000 2.577 99 V HA 0.517 4.638 4.120 0.001 0.000 0.303 99 V C -2.371 173.678 176.094 -0.075 0.000 1.042 99 V CA -1.426 60.837 62.300 -0.062 0.000 0.872 99 V CB 2.182 33.986 31.823 -0.032 0.000 0.998 99 V HN 0.919 nan 8.190 nan 0.000 0.423 100 P HA 0.440 nan 4.420 nan 0.000 0.274 100 P C -0.923 176.354 177.300 -0.039 0.000 1.231 100 P CA -0.177 62.892 63.100 -0.052 0.000 0.790 100 P CB 1.502 33.179 31.700 -0.038 0.000 0.951 101 I N 2.267 122.817 120.570 -0.034 0.000 2.433 101 I HA 0.463 4.633 4.170 0.001 0.000 0.292 101 I C -0.066 176.040 176.117 -0.019 0.000 1.001 101 I CA -0.823 60.463 61.300 -0.023 0.000 1.119 101 I CB 1.790 39.779 38.000 -0.018 0.000 1.289 101 I HN 0.223 nan 8.210 nan 0.000 0.438 102 I N 5.321 125.881 120.570 -0.017 0.000 2.644 102 I HA 0.334 4.504 4.170 0.001 0.000 0.291 102 I C -0.170 175.938 176.117 -0.014 0.000 1.180 102 I CA 0.099 61.390 61.300 -0.015 0.000 1.040 102 I CB 1.396 39.386 38.000 -0.017 0.000 1.255 102 I HN 0.618 nan 8.210 nan 0.000 0.422 103 E N 4.937 125.130 120.200 -0.012 0.000 2.791 103 E HA -0.232 4.119 4.350 0.001 0.000 0.271 103 E C 0.998 177.591 176.600 -0.011 0.000 1.044 103 E CA 1.185 57.578 56.400 -0.012 0.000 0.814 103 E CB -1.760 27.932 29.700 -0.014 0.000 1.400 103 E HN 1.435 nan 8.360 nan 0.000 0.423 104 G N -0.433 108.362 108.800 -0.010 0.000 2.162 104 G HA2 -0.370 3.590 3.960 0.001 0.000 0.260 104 G HA3 -0.370 3.590 3.960 0.001 0.000 0.260 104 G C 0.231 175.125 174.900 -0.011 0.000 0.976 104 G CA 1.162 46.257 45.100 -0.009 0.000 0.655 104 G HN 0.341 nan 8.290 nan 0.000 0.533 105 K N -0.475 119.916 120.400 -0.014 0.000 2.340 105 K HA 0.685 5.005 4.320 0.001 0.000 0.244 105 K C 0.293 176.882 176.600 -0.017 0.000 0.973 105 K CA -1.152 55.125 56.287 -0.016 0.000 0.828 105 K CB 1.838 34.327 32.500 -0.020 0.000 1.226 105 K HN 0.081 nan 8.250 nan 0.000 0.437 106 L N 1.777 122.989 121.223 -0.017 0.000 2.462 106 L HA 0.013 4.353 4.340 0.001 0.000 0.272 106 L C 0.185 177.042 176.870 -0.022 0.000 1.166 106 L CA -0.034 54.796 54.840 -0.017 0.000 0.880 106 L CB -0.019 42.032 42.059 -0.013 0.000 1.142 106 L HN 0.591 nan 8.230 nan 0.000 0.473 107 D N 5.098 125.484 120.400 -0.023 0.000 2.494 107 D HA 0.359 4.999 4.640 0.001 0.000 0.217 107 D C -0.592 175.693 176.300 -0.025 0.000 1.153 107 D CA -0.072 53.912 54.000 -0.026 0.000 0.954 107 D CB 0.109 40.894 40.800 -0.025 0.000 1.034 107 D HN 0.243 nan 8.370 nan 0.000 0.518 108 L N 1.887 123.093 121.223 -0.028 0.000 2.331 108 L HA 0.634 4.975 4.340 0.001 0.000 0.275 108 L C 1.408 178.253 176.870 -0.042 0.000 1.022 108 L CA -1.206 53.619 54.840 -0.025 0.000 0.812 108 L CB 1.949 43.998 42.059 -0.018 0.000 1.257 108 L HN 0.258 nan 8.230 nan 0.000 0.435 109 G N 0.143 108.923 108.800 -0.032 0.000 2.634 109 G HA2 0.209 4.169 3.960 0.001 0.000 0.255 109 G HA3 0.209 4.169 3.960 0.001 0.000 0.255 109 G C 0.809 175.629 174.900 -0.133 0.000 1.205 109 G CA -0.160 44.905 45.100 -0.060 0.000 0.884 109 G HN 0.703 nan 8.290 nan 0.000 0.549 110 T N 0.069 114.463 114.554 -0.267 0.000 2.649 110 T HA -0.209 4.141 4.350 0.001 0.000 0.268 110 T C 1.466 175.797 174.700 -0.615 0.000 1.036 110 T CA 2.160 63.912 62.100 -0.579 0.000 1.157 110 T CB -0.227 68.067 68.868 -0.957 0.000 0.861 110 T HN 0.638 nan 8.240 nan 0.000 0.445 111 W N 1.472 122.783 121.300 0.018 0.000 3.239 111 W HA 0.351 5.012 4.660 0.001 0.000 0.368 111 W C 0.598 177.138 176.519 0.034 0.000 1.154 111 W CA -0.890 56.471 57.345 0.027 0.000 1.860 111 W CB -0.013 29.466 29.460 0.032 0.000 1.094 111 W HN 0.123 nan 8.180 nan 0.000 0.643 112 Q N 1.852 121.740 119.800 0.147 0.000 2.267 112 Q HA 0.373 4.713 4.340 0.001 0.000 0.255 112 Q C 0.285 176.334 176.000 0.082 0.000 0.923 112 Q CA 0.019 55.888 55.803 0.110 0.000 0.925 112 Q CB 1.013 29.786 28.738 0.060 0.000 1.195 112 Q HN -0.154 nan 8.270 nan 0.000 0.417 113 R N 2.003 122.555 120.500 0.087 0.000 2.771 113 R HA 0.529 4.870 4.340 0.001 0.000 0.274 113 R C -0.734 175.595 176.300 0.048 0.000 0.987 113 R CA -0.866 55.274 56.100 0.068 0.000 0.908 113 R CB 1.323 31.677 30.300 0.090 0.000 1.213 113 R HN 0.618 nan 8.270 nan 0.000 0.468 114 I N 3.214 123.809 120.570 0.041 0.000 2.325 114 I HA 0.357 4.527 4.170 0.001 0.000 0.291 114 I C 0.114 176.254 176.117 0.039 0.000 1.019 114 I CA -0.238 61.084 61.300 0.037 0.000 1.302 114 I CB 0.636 38.668 38.000 0.053 0.000 1.401 114 I HN 0.268 nan 8.210 nan 0.000 0.485 115 I N 6.907 127.484 120.570 0.011 0.000 2.465 115 I HA 0.300 4.471 4.170 0.001 0.000 0.291 115 I C -0.671 175.437 176.117 -0.015 0.000 1.014 115 I CA -0.863 60.439 61.300 0.003 0.000 1.093 115 I CB 2.198 40.179 38.000 -0.031 0.000 1.267 115 I HN 0.367 nan 8.210 nan 0.000 0.431 116 L N 7.651 128.874 121.223 -0.000 0.000 2.275 116 L HA 0.539 4.879 4.340 0.001 0.000 0.288 116 L C -1.180 175.634 176.870 -0.095 0.000 1.046 116 L CA 0.054 54.875 54.840 -0.032 0.000 0.805 116 L CB 0.813 42.868 42.059 -0.008 0.000 1.193 116 L HN 0.450 nan 8.230 nan 0.000 0.426 117 L N 4.496 125.618 121.223 -0.170 0.000 2.287 117 L HA 0.527 4.868 4.340 0.001 0.000 0.287 117 L C -0.466 175.980 176.870 -0.707 0.000 1.022 117 L CA -0.640 53.981 54.840 -0.365 0.000 0.814 117 L CB 1.679 43.583 42.059 -0.259 0.000 1.217 117 L HN 0.616 nan 8.230 nan 0.000 0.420 118 E N 2.287 122.048 120.200 -0.731 0.000 2.166 118 E HA 0.376 4.727 4.350 0.001 0.000 0.275 118 E C -0.749 175.284 176.600 -0.945 0.000 0.941 118 E CA -0.160 55.833 56.400 -0.678 0.000 0.784 118 E CB 1.029 30.522 29.700 -0.345 0.000 1.115 118 E HN 0.380 nan 8.360 nan 0.000 0.399 119 F N 1.845 121.597 119.950 -0.329 0.000 2.798 119 F HA 0.315 4.843 4.527 0.000 0.000 0.328 119 F C 0.587 176.016 175.800 -0.619 0.000 1.098 119 F CA -0.455 57.168 58.000 -0.628 0.000 1.172 119 F CB 1.030 39.780 39.000 -0.417 0.000 1.072 119 F HN 0.394 nan 8.300 nan 0.000 0.555 120 D N 0.469 120.683 120.400 -0.310 0.000 2.940 120 D HA 0.241 4.881 4.640 0.001 0.000 0.366 120 D C 0.524 176.712 176.300 -0.186 0.000 1.446 120 D CA 0.095 53.959 54.000 -0.227 0.000 0.780 120 D CB 0.050 40.712 40.800 -0.231 0.000 1.206 120 D HN 0.145 nan 8.370 nan 0.000 0.454 121 G N 0.628 109.313 108.800 -0.191 0.000 2.543 121 G HA2 0.491 4.452 3.960 0.001 0.000 0.290 121 G HA3 0.491 4.452 3.960 0.001 0.000 0.290 121 G C -2.399 172.454 174.900 -0.077 0.000 1.310 121 G CA -1.070 43.950 45.100 -0.134 0.000 1.025 121 G HN 0.078 nan 8.290 nan 0.000 0.502 122 P HA 0.370 nan 4.420 nan 0.000 0.279 122 P C -0.707 176.552 177.300 -0.068 0.000 1.239 122 P CA -0.114 62.953 63.100 -0.056 0.000 0.789 122 P CB 1.583 33.265 31.700 -0.029 0.000 0.933 123 R N 0.446 120.895 120.500 -0.084 0.000 2.716 123 R HA 0.397 4.738 4.340 0.001 0.000 0.271 123 R C -0.774 175.475 176.300 -0.085 0.000 1.028 123 R CA -0.674 55.369 56.100 -0.094 0.000 0.883 123 R CB 1.813 32.024 30.300 -0.150 0.000 1.250 123 R HN 0.314 nan 8.270 nan 0.000 0.465 124 T N 2.806 117.321 114.554 -0.065 0.000 2.728 124 T HA 0.339 4.689 4.350 0.001 0.000 0.296 124 T C -0.266 174.401 174.700 -0.055 0.000 0.940 124 T CA -0.490 61.589 62.100 -0.035 0.000 1.013 124 T CB 0.282 69.148 68.868 -0.003 0.000 0.912 124 T HN 0.044 nan 8.240 nan 0.000 0.484 125 R N 2.465 122.931 120.500 -0.056 0.000 2.474 125 R HA 0.530 4.870 4.340 0.001 0.000 0.295 125 R C -0.080 176.285 176.300 0.108 0.000 0.980 125 R CA -0.623 55.453 56.100 -0.040 0.000 0.934 125 R CB 1.233 31.448 30.300 -0.142 0.000 1.101 125 R HN 0.461 nan 8.270 nan 0.000 0.469 126 T N 1.579 116.322 114.554 0.315 0.000 2.794 126 T HA 0.411 4.761 4.350 0.001 0.000 0.280 126 T C -0.171 174.428 174.700 -0.168 0.000 0.987 126 T CA -0.493 61.606 62.100 -0.000 0.000 0.993 126 T CB 1.613 70.452 68.868 -0.048 0.000 0.939 126 T HN 0.120 nan 8.240 nan 0.000 0.449 127 V N 4.421 124.060 119.914 -0.458 0.000 2.448 127 V HA 0.487 4.607 4.120 0.001 0.000 0.295 127 V C -0.443 175.322 176.094 -0.548 0.000 1.025 127 V CA -0.920 61.025 62.300 -0.591 0.000 0.859 127 V CB 1.535 32.740 31.823 -1.030 0.000 0.988 127 V HN 0.696 nan 8.190 nan 0.000 0.431 128 L N 6.894 127.942 121.223 -0.292 0.000 2.282 128 L HA 0.692 5.033 4.340 0.001 0.000 0.288 128 L C -0.507 176.313 176.870 -0.085 0.000 1.033 128 L CA 0.153 54.891 54.840 -0.171 0.000 0.807 128 L CB 1.664 43.652 42.059 -0.118 0.000 1.209 128 L HN 0.423 nan 8.230 nan 0.000 0.423 129 V N 5.167 125.074 119.914 -0.012 0.000 2.313 129 V HA 0.427 4.547 4.120 0.001 0.000 0.278 129 V C -0.199 175.932 176.094 0.061 0.000 1.017 129 V CA -0.651 61.686 62.300 0.062 0.000 0.823 129 V CB 1.027 32.933 31.823 0.138 0.000 1.010 129 V HN 0.757 nan 8.190 nan 0.000 0.443 130 K N 3.524 123.971 120.400 0.078 0.000 2.334 130 K HA 0.607 4.928 4.320 0.001 0.000 0.265 130 K C -0.142 176.539 176.600 0.135 0.000 1.039 130 K CA 0.015 56.350 56.287 0.081 0.000 0.920 130 K CB 1.047 33.578 32.500 0.051 0.000 1.160 130 K HN 0.714 nan 8.250 nan 0.000 0.451 134 E N 0.000 120.204 120.200 0.007 0.000 2.725 134 E HA 0.000 4.350 4.350 0.001 0.000 0.291 134 E CA 0.000 56.403 56.400 0.006 0.000 0.976 134 E CB 0.000 29.702 29.700 0.004 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440