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 3elh_1_A DATA FIRST_RESID -1 DATA SEQUENCE AGLQRTLVLI KPDAFERSLV AEIMGRIEKK NFKIVSMKFW SKAPRNLIEQ DATA SEQUENCE HYKEHSEQSY FNDNCDFMVS GPIISIVYEG TDAISKIRRL QGNILTPGTI DATA SEQUENCE RGDLANDIRE NLIHASDSED SAVDEISIWF PET 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 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.596 177.584 0.021 0.000 1.274 -1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 -1 A CB 0.000 19.008 19.000 0.013 0.000 0.831 0 G N -0.195 108.619 108.800 0.024 0.000 3.371 0 G HA2 0.465 4.421 3.960 -0.006 0.000 0.248 0 G HA3 0.465 4.421 3.960 -0.006 0.000 0.248 0 G C 0.079 175.007 174.900 0.046 0.000 1.161 0 G CA 0.071 45.190 45.100 0.032 0.000 0.796 0 G HN 0.449 nan 8.290 nan 0.000 0.539 1 L N 0.930 122.179 121.223 0.044 0.000 2.499 1 L HA 0.284 4.621 4.340 -0.006 0.000 0.273 1 L C 0.212 177.120 176.870 0.064 0.000 1.195 1 L CA 0.609 55.483 54.840 0.057 0.000 0.882 1 L CB 0.768 42.853 42.059 0.044 0.000 1.133 1 L HN 0.242 nan 8.230 nan 0.000 0.483 2 Q N 3.632 123.484 119.800 0.087 0.000 2.501 2 Q HA 0.610 4.947 4.340 -0.006 0.000 0.288 2 Q C -1.102 174.950 176.000 0.087 0.000 1.051 2 Q CA -1.037 54.812 55.803 0.077 0.000 0.788 2 Q CB 2.593 31.375 28.738 0.073 0.000 1.469 2 Q HN 0.505 nan 8.270 nan 0.000 0.416 3 R N -0.026 120.513 120.500 0.065 0.000 2.740 3 R HA 0.710 5.046 4.340 -0.006 0.000 0.282 3 R C -1.032 175.302 176.300 0.057 0.000 0.969 3 R CA -0.482 55.656 56.100 0.063 0.000 0.918 3 R CB 2.399 32.723 30.300 0.040 0.000 1.175 3 R HN 0.518 nan 8.270 nan 0.000 0.464 4 T N 1.384 115.977 114.554 0.065 0.000 2.883 4 T HA 0.476 4.822 4.350 -0.006 0.000 0.301 4 T C -1.780 172.987 174.700 0.111 0.000 1.158 4 T CA -0.685 61.457 62.100 0.070 0.000 1.007 4 T CB 1.408 70.285 68.868 0.016 0.000 1.186 4 T HN 0.374 nan 8.240 nan 0.000 0.499 5 L N 4.001 125.314 121.223 0.150 0.000 2.282 5 L HA 0.844 5.181 4.340 -0.006 0.000 0.288 5 L C -1.197 175.804 176.870 0.218 0.000 1.033 5 L CA -0.358 54.602 54.840 0.201 0.000 0.807 5 L CB 1.200 43.434 42.059 0.291 0.000 1.209 5 L HN 0.470 nan 8.230 nan 0.000 0.423 6 V N 6.223 126.248 119.914 0.185 0.000 2.555 6 V HA 0.459 4.576 4.120 -0.006 0.000 0.302 6 V C -0.205 175.926 176.094 0.060 0.000 1.038 6 V CA -0.588 61.819 62.300 0.178 0.000 0.887 6 V CB 1.885 33.866 31.823 0.263 0.000 0.991 6 V HN 0.598 nan 8.190 nan 0.000 0.434 7 L N 5.292 126.538 121.223 0.039 0.000 2.296 7 L HA 0.554 4.891 4.340 -0.006 0.000 0.286 7 L C -0.640 176.236 176.870 0.010 0.000 1.023 7 L CA -0.691 54.073 54.840 -0.126 0.000 0.812 7 L CB 1.687 43.547 42.059 -0.331 0.000 1.223 7 L HN 0.391 nan 8.230 nan 0.000 0.421 8 I N 3.370 123.963 120.570 0.039 0.000 2.352 8 I HA 0.235 4.401 4.170 -0.006 0.000 0.290 8 I C 0.462 176.667 176.117 0.147 0.000 1.036 8 I CA -0.262 61.099 61.300 0.101 0.000 1.336 8 I CB 0.804 38.870 38.000 0.110 0.000 1.407 8 I HN 0.594 nan 8.210 nan 0.000 0.497 9 K N 7.443 127.924 120.400 0.136 0.000 2.098 9 K HA 0.306 4.622 4.320 -0.006 0.000 0.244 9 K C -1.562 175.142 176.600 0.173 0.000 1.014 9 K CA -1.348 54.999 56.287 0.100 0.000 0.917 9 K CB 0.505 33.109 32.500 0.173 0.000 1.072 9 K HN 0.191 nan 8.250 nan 0.000 0.477 10 P HA -0.194 nan 4.420 nan 0.000 0.218 10 P C 0.420 177.848 177.300 0.213 0.000 1.149 10 P CA 1.291 64.391 63.100 -0.001 0.000 0.817 10 P CB 0.063 31.539 31.700 -0.373 0.000 0.785 11 D N -0.087 120.507 120.400 0.322 0.000 2.218 11 D HA -0.148 4.488 4.640 -0.006 0.000 0.204 11 D C 1.726 178.148 176.300 0.205 0.000 0.976 11 D CA 1.452 55.641 54.000 0.315 0.000 0.853 11 D CB -1.080 39.924 40.800 0.339 0.000 0.939 11 D HN 0.121 nan 8.370 nan 0.000 0.481 12 A N 0.060 122.993 122.820 0.187 0.000 1.930 12 A HA -0.041 4.276 4.320 -0.006 0.000 0.217 12 A C 2.011 179.583 177.584 -0.021 0.000 1.175 12 A CA 0.903 52.964 52.037 0.041 0.000 0.627 12 A CB -0.949 18.021 19.000 -0.050 0.000 0.815 12 A HN 0.203 nan 8.150 nan 0.000 0.443 13 F N -0.298 119.692 119.950 0.068 0.000 2.163 13 F HA -0.027 4.505 4.527 0.008 0.000 0.297 13 F C 2.328 178.163 175.800 0.060 0.000 1.094 13 F CA 1.408 59.449 58.000 0.069 0.000 1.290 13 F CB -0.454 38.597 39.000 0.086 0.000 1.017 13 F HN 0.269 nan 8.300 nan 0.000 0.483 14 E N 1.022 121.379 120.200 0.261 0.000 2.070 14 E HA -0.207 4.140 4.350 -0.006 0.000 0.197 14 E C 1.814 178.480 176.600 0.111 0.000 1.004 14 E CA 1.636 58.135 56.400 0.163 0.000 0.805 14 E CB -0.143 29.650 29.700 0.155 0.000 0.744 14 E HN 0.263 nan 8.360 nan 0.000 0.451 15 R N -0.623 119.932 120.500 0.092 0.000 2.317 15 R HA 0.248 4.584 4.340 -0.006 0.000 0.208 15 R C -0.038 176.279 176.300 0.027 0.000 0.914 15 R CA 0.625 56.756 56.100 0.053 0.000 1.060 15 R CB 0.298 30.625 30.300 0.046 0.000 1.015 15 R HN -0.035 nan 8.270 nan 0.000 0.498 16 S N 0.590 116.303 115.700 0.022 0.000 3.749 16 S HA -0.119 4.347 4.470 -0.006 0.000 0.348 16 S C 0.293 174.866 174.600 -0.044 0.000 1.045 16 S CA 0.409 58.601 58.200 -0.012 0.000 1.051 16 S CB -1.177 62.026 63.200 0.006 0.000 0.898 16 S HN 0.391 nan 8.310 nan 0.000 0.472 17 L N -0.484 120.695 121.223 -0.072 0.000 3.014 17 L HA 0.201 4.538 4.340 -0.006 0.000 0.263 17 L C 1.714 178.515 176.870 -0.115 0.000 1.207 17 L CA -0.126 54.673 54.840 -0.069 0.000 1.017 17 L CB 0.335 42.373 42.059 -0.036 0.000 1.360 17 L HN 0.290 nan 8.230 nan 0.000 0.560 18 V N 0.576 120.368 119.914 -0.204 0.000 2.270 18 V HA -0.274 3.842 4.120 -0.006 0.000 0.245 18 V C 2.727 178.744 176.094 -0.128 0.000 1.043 18 V CA 2.178 64.319 62.300 -0.265 0.000 1.014 18 V CB -0.560 30.966 31.823 -0.495 0.000 0.645 18 V HN 0.559 nan 8.190 nan 0.000 0.447 19 A N 0.109 122.872 122.820 -0.095 0.000 1.902 19 A HA -0.278 4.038 4.320 -0.006 0.000 0.217 19 A C 2.184 179.751 177.584 -0.027 0.000 1.181 19 A CA 2.149 54.160 52.037 -0.045 0.000 0.623 19 A CB -0.569 18.410 19.000 -0.035 0.000 0.818 19 A HN 0.615 nan 8.150 nan 0.000 0.443 20 E N 0.411 120.590 120.200 -0.035 0.000 2.085 20 E HA -0.185 4.162 4.350 -0.006 0.000 0.194 20 E C 1.654 178.244 176.600 -0.017 0.000 0.994 20 E CA 1.815 58.201 56.400 -0.022 0.000 0.801 20 E CB -0.422 29.264 29.700 -0.024 0.000 0.743 20 E HN 0.653 nan 8.360 nan 0.000 0.453 21 I N -0.193 120.364 120.570 -0.023 0.000 2.163 21 I HA -0.257 3.909 4.170 -0.006 0.000 0.240 21 I C 2.557 178.676 176.117 0.004 0.000 1.081 21 I CA 1.323 62.616 61.300 -0.013 0.000 1.353 21 I CB -0.285 37.707 38.000 -0.013 0.000 1.054 21 I HN 0.194 nan 8.210 nan 0.000 0.407 22 M N 0.318 119.934 119.600 0.026 0.000 2.213 22 M HA -0.110 4.367 4.480 -0.006 0.000 0.263 22 M C 2.326 178.659 176.300 0.056 0.000 1.062 22 M CA 1.816 57.165 55.300 0.081 0.000 1.105 22 M CB -0.794 31.867 32.600 0.103 0.000 1.385 22 M HN 0.382 nan 8.290 nan 0.000 0.417 23 G N 0.363 109.179 108.800 0.027 0.000 2.422 23 G HA2 -0.189 3.768 3.960 -0.006 0.000 0.218 23 G HA3 -0.189 3.768 3.960 -0.006 0.000 0.218 23 G C 1.658 176.565 174.900 0.011 0.000 1.146 23 G CA 0.534 45.646 45.100 0.020 0.000 0.769 23 G HN 0.387 nan 8.290 nan 0.000 0.547 24 R N -0.212 120.287 120.500 -0.002 0.000 2.081 24 R HA 0.060 4.396 4.340 -0.006 0.000 0.235 24 R C 2.544 178.838 176.300 -0.011 0.000 1.131 24 R CA 1.076 57.171 56.100 -0.008 0.000 0.960 24 R CB -0.351 29.939 30.300 -0.017 0.000 0.856 24 R HN 0.387 nan 8.270 nan 0.000 0.436 25 I N 0.443 120.982 120.570 -0.052 0.000 2.252 25 I HA -0.229 3.937 4.170 -0.006 0.000 0.245 25 I C 2.531 178.651 176.117 0.006 0.000 1.102 25 I CA 1.180 62.411 61.300 -0.114 0.000 1.385 25 I CB -0.234 37.506 38.000 -0.433 0.000 1.064 25 I HN 0.239 nan 8.210 nan 0.000 0.414 26 E N 1.249 121.469 120.200 0.034 0.000 2.110 26 E HA -0.232 4.114 4.350 -0.006 0.000 0.193 26 E C 2.034 178.657 176.600 0.039 0.000 0.988 26 E CA 1.073 57.517 56.400 0.073 0.000 0.804 26 E CB 0.194 29.940 29.700 0.078 0.000 0.745 26 E HN 0.240 nan 8.360 nan 0.000 0.458 27 K N 0.479 120.893 120.400 0.025 0.000 2.211 27 K HA -0.101 4.215 4.320 -0.006 0.000 0.203 27 K C 1.742 178.338 176.600 -0.006 0.000 1.050 27 K CA 0.692 56.983 56.287 0.007 0.000 0.945 27 K CB -0.013 32.490 32.500 0.005 0.000 0.732 27 K HN 0.040 nan 8.250 nan 0.000 0.451 28 K N 0.908 121.321 120.400 0.021 0.000 2.476 28 K HA 0.007 4.324 4.320 -0.006 0.000 0.196 28 K C -0.190 176.280 176.600 -0.216 0.000 1.025 28 K CA 0.092 56.373 56.287 -0.010 0.000 1.138 28 K CB -0.128 32.461 32.500 0.148 0.000 0.860 28 K HN 0.162 nan 8.250 nan 0.000 0.515 29 N N -0.448 118.152 118.700 -0.167 0.000 2.862 29 N HA -0.167 4.570 4.740 -0.006 0.000 0.248 29 N C -1.212 174.062 175.510 -0.394 0.000 1.116 29 N CA -0.133 52.768 53.050 -0.248 0.000 0.727 29 N CB -0.903 37.423 38.487 -0.269 0.000 1.083 29 N HN 0.031 nan 8.380 nan 0.000 0.555 30 F N 1.097 121.033 119.950 -0.023 0.000 2.397 30 F HA 0.470 4.991 4.527 -0.010 0.000 0.331 30 F C 0.814 176.687 175.800 0.122 0.000 1.090 30 F CA -0.194 57.813 58.000 0.012 0.000 1.065 30 F CB 0.979 39.917 39.000 -0.103 0.000 1.184 30 F HN -0.244 nan 8.300 nan 0.000 0.499 31 K N 3.592 124.206 120.400 0.357 0.000 2.221 31 K HA 0.481 4.797 4.320 -0.006 0.000 0.258 31 K C -0.605 176.148 176.600 0.255 0.000 0.944 31 K CA -0.594 55.846 56.287 0.254 0.000 0.823 31 K CB 2.415 34.990 32.500 0.124 0.000 1.113 31 K HN 0.561 nan 8.250 nan 0.000 0.431 32 I N 2.301 122.942 120.570 0.119 0.000 2.533 32 I HA -0.070 4.097 4.170 -0.006 0.000 0.284 32 I C 1.333 177.399 176.117 -0.085 0.000 1.109 32 I CA -0.073 61.159 61.300 -0.114 0.000 1.412 32 I CB 0.623 38.541 38.000 -0.135 0.000 1.396 32 I HN 0.295 nan 8.210 nan 0.000 0.543 33 V N 4.118 123.943 119.914 -0.149 0.000 3.048 33 V HA 0.108 4.224 4.120 -0.006 0.000 0.241 33 V C 0.593 176.579 176.094 -0.181 0.000 1.129 33 V CA 0.900 63.125 62.300 -0.125 0.000 1.128 33 V CB 0.619 32.377 31.823 -0.107 0.000 0.849 33 V HN 0.760 nan 8.190 nan 0.000 0.475 34 S N -0.127 115.392 115.700 -0.301 0.000 2.564 34 S HA 0.783 5.250 4.470 -0.006 0.000 0.274 34 S C -0.849 173.629 174.600 -0.203 0.000 1.124 34 S CA -0.363 57.640 58.200 -0.327 0.000 0.869 34 S CB 2.672 65.386 63.200 -0.809 0.000 1.105 34 S HN 0.278 nan 8.310 nan 0.000 0.472 35 M N 2.196 121.861 119.600 0.107 0.000 2.465 35 M HA 0.556 5.032 4.480 -0.006 0.000 0.284 35 M C -2.303 174.181 176.300 0.305 0.000 1.212 35 M CA -0.373 55.065 55.300 0.229 0.000 0.910 35 M CB 2.000 34.639 32.600 0.066 0.000 1.725 35 M HN 0.618 nan 8.290 nan 0.000 0.477 36 K N 2.999 123.558 120.400 0.265 0.000 2.553 36 K HA 0.431 4.747 4.320 -0.006 0.000 0.250 36 K C -2.187 174.407 176.600 -0.010 0.000 0.953 36 K CA -0.537 55.759 56.287 0.016 0.000 0.800 36 K CB 1.871 34.256 32.500 -0.192 0.000 1.243 36 K HN 0.619 nan 8.250 nan 0.000 0.435 37 F N 4.211 124.025 119.950 -0.226 0.000 2.410 37 F HA 0.480 5.003 4.527 -0.007 0.000 0.349 37 F C -1.392 174.211 175.800 -0.328 0.000 1.117 37 F CA -0.408 57.510 58.000 -0.136 0.000 1.104 37 F CB 0.589 39.558 39.000 -0.052 0.000 1.122 37 F HN 0.435 nan 8.300 nan 0.000 0.483 38 W N 5.536 126.327 121.300 -0.848 0.000 2.362 38 W HA 0.335 4.990 4.660 -0.009 0.000 0.316 38 W C 1.054 176.907 176.519 -1.110 0.000 1.024 38 W CA -0.617 56.294 57.345 -0.723 0.000 1.270 38 W CB 1.435 30.670 29.460 -0.374 0.000 1.273 38 W HN 0.628 nan 8.180 nan 0.000 0.424 39 S N 1.142 116.411 115.700 -0.717 0.000 2.399 39 S HA -0.101 4.365 4.470 -0.006 0.000 0.231 39 S C 0.555 174.982 174.600 -0.288 0.000 1.022 39 S CA 0.857 58.768 58.200 -0.481 0.000 0.983 39 S CB 0.168 63.298 63.200 -0.118 0.000 0.803 39 S HN 0.484 nan 8.310 nan 0.000 0.480 40 K N 0.303 120.604 120.400 -0.165 0.000 2.571 40 K HA 0.555 4.872 4.320 -0.006 0.000 0.252 40 K C -1.598 174.987 176.600 -0.024 0.000 0.956 40 K CA -0.430 55.788 56.287 -0.115 0.000 0.822 40 K CB 1.767 34.214 32.500 -0.087 0.000 1.286 40 K HN 0.192 nan 8.250 nan 0.000 0.439 41 A N 4.551 127.313 122.820 -0.097 0.000 2.354 41 A HA 0.502 4.819 4.320 -0.006 0.000 0.269 41 A C -2.398 175.100 177.584 -0.143 0.000 1.109 41 A CA -1.318 50.620 52.037 -0.166 0.000 0.800 41 A CB -0.070 18.740 19.000 -0.317 0.000 1.045 41 A HN 0.457 nan 8.150 nan 0.000 0.489 42 P HA 0.116 nan 4.420 nan 0.000 0.267 42 P C 0.780 177.983 177.300 -0.163 0.000 1.209 42 P CA -0.126 62.897 63.100 -0.127 0.000 0.763 42 P CB 0.516 32.142 31.700 -0.123 0.000 0.816 43 R N 4.442 124.875 120.500 -0.111 0.000 2.117 43 R HA -0.258 4.078 4.340 -0.006 0.000 0.243 43 R C 1.947 178.186 176.300 -0.102 0.000 1.143 43 R CA 1.726 57.767 56.100 -0.099 0.000 0.968 43 R CB -0.421 29.839 30.300 -0.067 0.000 0.863 43 R HN 0.540 nan 8.270 nan 0.000 0.444 44 N N 0.310 118.946 118.700 -0.107 0.000 2.037 44 N HA -0.234 4.502 4.740 -0.006 0.000 0.196 44 N C 1.594 176.994 175.510 -0.183 0.000 1.034 44 N CA 1.811 54.794 53.050 -0.112 0.000 0.861 44 N CB -0.046 38.375 38.487 -0.110 0.000 1.039 44 N HN 0.140 nan 8.380 nan 0.000 0.427 45 L N 1.239 122.270 121.223 -0.319 0.000 2.046 45 L HA -0.110 4.226 4.340 -0.006 0.000 0.208 45 L C 2.366 178.982 176.870 -0.424 0.000 1.077 45 L CA 0.859 55.357 54.840 -0.569 0.000 0.747 45 L CB -0.611 40.831 42.059 -1.028 0.000 0.896 45 L HN 0.279 nan 8.230 nan 0.000 0.432 46 I N -0.377 120.057 120.570 -0.226 0.000 2.208 46 I HA -0.264 3.903 4.170 -0.006 0.000 0.245 46 I C 2.475 178.655 176.117 0.106 0.000 1.097 46 I CA 1.390 62.682 61.300 -0.013 0.000 1.363 46 I CB -1.111 36.886 38.000 -0.005 0.000 1.051 46 I HN 0.407 nan 8.210 nan 0.000 0.413 47 E N 0.182 120.421 120.200 0.064 0.000 2.072 47 E HA -0.207 4.140 4.350 -0.006 0.000 0.191 47 E C 2.229 178.962 176.600 0.221 0.000 0.985 47 E CA 0.832 57.363 56.400 0.219 0.000 0.801 47 E CB -0.042 29.779 29.700 0.203 0.000 0.750 47 E HN 0.533 nan 8.360 nan 0.000 0.452 48 Q N -0.225 119.607 119.800 0.054 0.000 2.030 48 Q HA -0.257 4.080 4.340 -0.006 0.000 0.204 48 Q C 2.176 178.190 176.000 0.023 0.000 0.986 48 Q CA 1.858 57.662 55.803 0.001 0.000 0.843 48 Q CB -0.354 28.312 28.738 -0.120 0.000 0.904 48 Q HN 0.431 nan 8.270 nan 0.000 0.420 49 H N -0.722 118.275 119.070 -0.122 0.000 2.387 49 H HA -0.161 4.392 4.556 -0.005 0.000 0.299 49 H C 0.507 175.730 175.328 -0.174 0.000 1.099 49 H CA 1.586 57.530 56.048 -0.174 0.000 1.315 49 H CB 0.040 29.691 29.762 -0.186 0.000 1.380 49 H HN 0.252 nan 8.280 nan 0.000 0.513 50 Y N 0.755 121.210 120.300 0.258 0.000 2.708 50 Y HA 0.096 4.642 4.550 -0.007 0.000 0.287 50 Y C 1.784 177.954 175.900 0.450 0.000 1.145 50 Y CA -0.371 57.944 58.100 0.358 0.000 1.249 50 Y CB 0.282 38.939 38.460 0.328 0.000 1.152 50 Y HN 0.318 nan 8.280 nan 0.000 0.532 51 K N 0.191 120.797 120.400 0.344 0.000 2.063 51 K HA -0.244 4.073 4.320 -0.006 0.000 0.208 51 K C 0.936 177.594 176.600 0.097 0.000 1.048 51 K CA 2.139 58.537 56.287 0.186 0.000 0.928 51 K CB -0.298 32.246 32.500 0.073 0.000 0.713 51 K HN 0.380 nan 8.250 nan 0.000 0.442 52 E N 0.228 120.499 120.200 0.118 0.000 2.396 52 E HA -0.144 4.203 4.350 -0.006 0.000 0.200 52 E C 1.134 177.664 176.600 -0.116 0.000 1.023 52 E CA 0.726 57.113 56.400 -0.021 0.000 0.857 52 E CB -0.089 29.577 29.700 -0.058 0.000 0.775 52 E HN 0.536 nan 8.360 nan 0.000 0.525 53 H N -1.027 118.111 119.070 0.114 0.000 2.594 53 H HA 0.131 4.684 4.556 -0.005 0.000 0.279 53 H C 1.859 177.047 175.328 -0.233 0.000 1.042 53 H CA 0.596 56.703 56.048 0.098 0.000 1.177 53 H CB 0.668 30.669 29.762 0.399 0.000 1.524 53 H HN 0.153 nan 8.280 nan 0.000 0.537 54 S N 0.675 116.080 115.700 -0.492 0.000 2.440 54 S HA -0.148 4.319 4.470 -0.006 0.000 0.238 54 S C 1.580 175.773 174.600 -0.679 0.000 1.010 54 S CA 1.122 58.589 58.200 -1.223 0.000 0.972 54 S CB 0.028 62.737 63.200 -0.817 0.000 0.774 54 S HN 0.203 nan 8.310 nan 0.000 0.501 55 E N 0.847 120.832 120.200 -0.358 0.000 2.489 55 E HA 0.196 4.542 4.350 -0.006 0.000 0.193 55 E C 0.322 176.807 176.600 -0.192 0.000 1.057 55 E CA 0.153 56.416 56.400 -0.228 0.000 0.866 55 E CB 0.082 29.687 29.700 -0.158 0.000 0.916 55 E HN 0.530 nan 8.360 nan 0.000 0.500 56 Q N -0.496 119.154 119.800 -0.249 0.000 2.260 56 Q HA 0.172 4.508 4.340 -0.006 0.000 0.242 56 Q C 1.307 177.142 176.000 -0.274 0.000 0.932 56 Q CA 0.066 55.665 55.803 -0.339 0.000 0.891 56 Q CB 1.465 29.742 28.738 -0.768 0.000 1.222 56 Q HN 0.139 nan 8.270 nan 0.000 0.453 57 S N 0.896 116.481 115.700 -0.192 0.000 2.374 57 S HA -0.241 4.226 4.470 -0.006 0.000 0.227 57 S C 1.605 176.197 174.600 -0.014 0.000 1.037 57 S CA 1.999 60.166 58.200 -0.053 0.000 1.024 57 S CB -0.710 62.505 63.200 0.025 0.000 0.861 57 S HN 0.721 nan 8.310 nan 0.000 0.456 58 Y N -0.246 120.104 120.300 0.083 0.000 2.529 58 Y HA 0.425 4.972 4.550 -0.004 0.000 0.290 58 Y C 1.691 177.620 175.900 0.049 0.000 1.177 58 Y CA -1.184 56.941 58.100 0.041 0.000 1.305 58 Y CB -0.979 37.483 38.460 0.002 0.000 1.047 58 Y HN 0.202 nan 8.280 nan 0.000 0.522 59 F N 2.158 121.991 119.950 -0.195 0.000 2.065 59 F HA -0.271 4.253 4.527 -0.005 0.000 0.298 59 F C 1.856 177.657 175.800 0.002 0.000 1.112 59 F CA 2.149 60.096 58.000 -0.090 0.000 1.212 59 F CB -0.179 38.752 39.000 -0.115 0.000 0.975 59 F HN 0.071 nan 8.300 nan 0.000 0.476 60 N N 0.272 118.954 118.700 -0.029 0.000 2.250 60 N HA -0.138 4.598 4.740 -0.006 0.000 0.181 60 N C 1.389 176.846 175.510 -0.089 0.000 1.017 60 N CA 1.295 54.276 53.050 -0.115 0.000 0.866 60 N CB -0.566 37.938 38.487 0.029 0.000 0.985 60 N HN 0.362 nan 8.380 nan 0.000 0.429 61 D N 0.671 121.061 120.400 -0.017 0.000 2.178 61 D HA -0.130 4.507 4.640 -0.006 0.000 0.201 61 D C 1.544 177.845 176.300 0.001 0.000 0.980 61 D CA 0.624 54.627 54.000 0.004 0.000 0.842 61 D CB -0.207 40.610 40.800 0.027 0.000 0.948 61 D HN 0.413 nan 8.370 nan 0.000 0.472 62 N N 0.182 118.858 118.700 -0.039 0.000 2.171 62 N HA -0.111 4.626 4.740 -0.006 0.000 0.184 62 N C 1.774 177.239 175.510 -0.076 0.000 1.021 62 N CA 0.773 53.790 53.050 -0.055 0.000 0.854 62 N CB 0.069 38.461 38.487 -0.158 0.000 0.994 62 N HN 0.090 nan 8.380 nan 0.000 0.426 63 C N 1.042 120.207 119.300 -0.225 0.000 2.429 63 C HA -0.065 4.392 4.460 -0.006 0.000 0.277 63 C C 2.223 177.153 174.990 -0.101 0.000 1.262 63 C CA 0.333 59.230 59.018 -0.202 0.000 1.733 63 C CB -1.108 26.422 27.740 -0.350 0.000 2.010 63 C HN 0.508 nan 8.230 nan 0.000 0.483 64 D N 0.179 120.541 120.400 -0.062 0.000 2.106 64 D HA -0.176 4.461 4.640 -0.006 0.000 0.191 64 D C 1.738 178.053 176.300 0.025 0.000 0.997 64 D CA 1.371 55.363 54.000 -0.014 0.000 0.834 64 D CB -0.628 40.179 40.800 0.012 0.000 0.956 64 D HN 0.571 nan 8.370 nan 0.000 0.448 65 F N 0.696 120.604 119.950 -0.070 0.000 2.095 65 F HA -0.219 4.302 4.527 -0.009 0.000 0.298 65 F C 2.172 177.943 175.800 -0.048 0.000 1.104 65 F CA 1.224 59.192 58.000 -0.052 0.000 1.232 65 F CB -0.074 38.893 39.000 -0.054 0.000 0.987 65 F HN -0.161 nan 8.300 nan 0.000 0.475 66 M N 0.746 120.166 119.600 -0.300 0.000 2.446 66 M HA -0.061 4.416 4.480 -0.006 0.000 0.263 66 M C 1.785 177.902 176.300 -0.305 0.000 1.066 66 M CA 1.209 56.284 55.300 -0.374 0.000 1.087 66 M CB -1.270 31.268 32.600 -0.103 0.000 1.406 66 M HN 0.318 nan 8.290 nan 0.000 0.459 67 V N -2.543 117.238 119.914 -0.222 0.000 3.376 67 V HA 0.187 4.304 4.120 -0.006 0.000 0.313 67 V C 1.564 177.561 176.094 -0.161 0.000 1.393 67 V CA 0.630 62.824 62.300 -0.177 0.000 1.125 67 V CB -0.817 30.933 31.823 -0.121 0.000 1.037 67 V HN 0.398 nan 8.190 nan 0.000 0.440 68 S N -0.353 115.229 115.700 -0.196 0.000 2.603 68 S HA 0.578 5.044 4.470 -0.006 0.000 0.220 68 S C 0.903 175.426 174.600 -0.127 0.000 0.967 68 S CA 0.555 58.682 58.200 -0.122 0.000 0.920 68 S CB 0.044 63.210 63.200 -0.057 0.000 0.773 68 S HN 1.352 nan 8.310 nan 0.000 0.529 69 G N 0.465 109.147 108.800 -0.196 0.000 2.430 69 G HA2 0.522 4.478 3.960 -0.006 0.000 0.300 69 G HA3 0.522 4.478 3.960 -0.006 0.000 0.300 69 G C -3.577 171.139 174.900 -0.307 0.000 1.330 69 G CA -1.110 43.874 45.100 -0.194 0.000 0.813 69 G HN 0.070 nan 8.290 nan 0.000 0.487 70 P HA 0.472 nan 4.420 nan 0.000 0.270 70 P C -0.216 176.689 177.300 -0.659 0.000 1.223 70 P CA -0.104 62.563 63.100 -0.720 0.000 0.785 70 P CB 0.707 31.742 31.700 -1.107 0.000 0.923 71 I N -2.320 117.962 120.570 -0.480 0.000 2.894 71 I HA 0.613 4.780 4.170 -0.006 0.000 0.302 71 I C -1.365 174.785 176.117 0.054 0.000 1.188 71 I CA -1.355 59.863 61.300 -0.136 0.000 1.014 71 I CB 2.243 40.104 38.000 -0.232 0.000 1.242 71 I HN 0.080 nan 8.210 nan 0.000 0.430 72 I N 3.434 124.154 120.570 0.250 0.000 2.433 72 I HA 0.413 4.580 4.170 -0.006 0.000 0.292 72 I C -0.147 176.013 176.117 0.071 0.000 1.001 72 I CA -0.493 60.974 61.300 0.279 0.000 1.119 72 I CB 2.262 40.492 38.000 0.383 0.000 1.289 72 I HN 0.769 nan 8.210 nan 0.000 0.438 73 S N 7.044 122.795 115.700 0.085 0.000 2.454 73 S HA 0.820 5.287 4.470 -0.006 0.000 0.306 73 S C -0.738 174.002 174.600 0.233 0.000 1.100 73 S CA -0.648 57.515 58.200 -0.062 0.000 1.087 73 S CB 1.317 64.326 63.200 -0.318 0.000 1.019 73 S HN 0.462 nan 8.310 nan 0.000 0.480 74 I N 2.147 122.800 120.570 0.138 0.000 2.582 74 I HA 0.415 4.582 4.170 -0.006 0.000 0.292 74 I C -1.075 174.972 176.117 -0.118 0.000 1.066 74 I CA -1.258 60.027 61.300 -0.024 0.000 1.053 74 I CB 2.419 40.249 38.000 -0.283 0.000 1.241 74 I HN 0.392 nan 8.210 nan 0.000 0.421 75 V N 5.914 125.631 119.914 -0.329 0.000 2.350 75 V HA 0.345 4.461 4.120 -0.006 0.000 0.276 75 V C -0.685 175.245 176.094 -0.274 0.000 1.028 75 V CA -0.417 61.717 62.300 -0.277 0.000 0.860 75 V CB 0.750 32.324 31.823 -0.417 0.000 0.990 75 V HN 0.439 nan 8.190 nan 0.000 0.453 76 Y N 2.851 123.129 120.300 -0.036 0.000 2.453 76 Y HA 0.596 5.142 4.550 -0.007 0.000 0.326 76 Y C 0.449 176.366 175.900 0.029 0.000 1.186 76 Y CA -0.400 57.699 58.100 -0.001 0.000 1.200 76 Y CB 1.650 40.090 38.460 -0.034 0.000 1.247 76 Y HN 0.603 nan 8.280 nan 0.000 0.482 77 E N 0.792 121.176 120.200 0.307 0.000 2.314 77 E HA 0.680 5.026 4.350 -0.006 0.000 0.272 77 E C -1.012 175.801 176.600 0.354 0.000 0.884 77 E CA -0.639 55.905 56.400 0.239 0.000 0.753 77 E CB 2.059 31.836 29.700 0.129 0.000 1.213 77 E HN 0.855 nan 8.360 nan 0.000 0.432 78 G N 1.234 110.235 108.800 0.335 0.000 2.316 78 G HA2 0.130 4.087 3.960 -0.006 0.000 0.296 78 G HA3 0.130 4.087 3.960 -0.006 0.000 0.296 78 G C -1.060 173.990 174.900 0.250 0.000 1.399 78 G CA -0.748 44.513 45.100 0.267 0.000 0.833 78 G HN 0.384 nan 8.290 nan 0.000 0.565 79 T N 0.945 115.559 114.554 0.099 0.000 2.831 79 T HA 0.339 4.685 4.350 -0.006 0.000 0.291 79 T C 0.643 175.461 174.700 0.196 0.000 0.981 79 T CA 1.836 63.995 62.100 0.098 0.000 1.174 79 T CB 0.566 69.445 68.868 0.019 0.000 0.929 79 T HN 1.157 nan 8.240 nan 0.000 0.532 80 D N 1.508 121.996 120.400 0.147 0.000 2.772 80 D HA -0.234 4.403 4.640 -0.006 0.000 0.233 80 D C 1.140 177.533 176.300 0.155 0.000 1.143 80 D CA 0.811 54.888 54.000 0.129 0.000 0.700 80 D CB -1.057 39.809 40.800 0.110 0.000 1.076 80 D HN 0.687 nan 8.370 nan 0.000 0.430 81 A N -0.333 122.587 122.820 0.167 0.000 1.933 81 A HA -0.104 4.213 4.320 -0.006 0.000 0.218 81 A C 2.416 179.899 177.584 -0.169 0.000 1.175 81 A CA 1.442 53.473 52.037 -0.011 0.000 0.628 81 A CB -0.357 18.673 19.000 0.051 0.000 0.814 81 A HN 0.551 nan 8.150 nan 0.000 0.444 82 I N 0.228 120.765 120.570 -0.054 0.000 2.179 82 I HA -0.241 3.925 4.170 -0.006 0.000 0.242 82 I C 2.915 178.987 176.117 -0.075 0.000 1.088 82 I CA 1.791 63.056 61.300 -0.058 0.000 1.357 82 I CB -0.199 37.796 38.000 -0.009 0.000 1.051 82 I HN 0.533 nan 8.210 nan 0.000 0.409 83 S N 0.211 115.885 115.700 -0.043 0.000 2.439 83 S HA -0.022 4.445 4.470 -0.006 0.000 0.224 83 S C 2.003 176.574 174.600 -0.049 0.000 1.029 83 S CA 0.205 58.384 58.200 -0.035 0.000 0.946 83 S CB -0.070 63.127 63.200 -0.006 0.000 0.797 83 S HN 0.214 nan 8.310 nan 0.000 0.504 84 K N 1.471 121.846 120.400 -0.043 0.000 2.057 84 K HA 0.128 4.444 4.320 -0.006 0.000 0.207 84 K C 2.041 178.556 176.600 -0.142 0.000 1.049 84 K CA 1.266 57.540 56.287 -0.021 0.000 0.931 84 K CB -0.605 31.990 32.500 0.158 0.000 0.714 84 K HN 0.490 nan 8.250 nan 0.000 0.440 85 I N 0.713 121.089 120.570 -0.324 0.000 2.546 85 I HA -0.184 3.983 4.170 -0.006 0.000 0.255 85 I C 2.586 178.586 176.117 -0.195 0.000 1.163 85 I CA 0.563 61.650 61.300 -0.355 0.000 1.457 85 I CB -0.121 37.574 38.000 -0.507 0.000 1.092 85 I HN 0.098 nan 8.210 nan 0.000 0.434 86 R N 1.199 121.613 120.500 -0.144 0.000 2.075 86 R HA -0.099 4.238 4.340 -0.006 0.000 0.232 86 R C 2.366 178.624 176.300 -0.070 0.000 1.126 86 R CA 1.389 57.429 56.100 -0.099 0.000 0.963 86 R CB -0.248 30.008 30.300 -0.073 0.000 0.858 86 R HN 0.372 nan 8.270 nan 0.000 0.435 87 R N 0.057 120.523 120.500 -0.057 0.000 2.075 87 R HA -0.092 4.244 4.340 -0.006 0.000 0.232 87 R C 2.256 178.534 176.300 -0.037 0.000 1.126 87 R CA 0.824 56.904 56.100 -0.034 0.000 0.963 87 R CB -0.420 29.870 30.300 -0.017 0.000 0.858 87 R HN 0.034 nan 8.270 nan 0.000 0.435 88 L N 1.704 122.895 121.223 -0.053 0.000 2.013 88 L HA -0.268 4.069 4.340 -0.006 0.000 0.212 88 L C 2.611 179.450 176.870 -0.051 0.000 1.073 88 L CA 1.829 56.638 54.840 -0.052 0.000 0.753 88 L CB -1.030 40.980 42.059 -0.082 0.000 0.890 88 L HN 0.293 nan 8.230 nan 0.000 0.432 89 Q N -0.776 118.986 119.800 -0.064 0.000 2.096 89 Q HA -0.082 4.254 4.340 -0.006 0.000 0.204 89 Q C 1.377 177.359 176.000 -0.030 0.000 0.982 89 Q CA 1.290 57.065 55.803 -0.047 0.000 0.850 89 Q CB -0.176 28.526 28.738 -0.059 0.000 0.901 89 Q HN 0.548 nan 8.270 nan 0.000 0.422 90 G N 1.301 110.083 108.800 -0.030 0.000 2.594 90 G HA2 -0.398 3.558 3.960 -0.006 0.000 0.297 90 G HA3 -0.398 3.558 3.960 -0.006 0.000 0.297 90 G C -0.274 174.618 174.900 -0.014 0.000 1.273 90 G CA 0.415 45.503 45.100 -0.019 0.000 0.974 90 G HN 0.855 nan 8.290 nan 0.000 0.552 91 N N -1.736 116.957 118.700 -0.012 0.000 2.732 91 N HA 0.531 5.268 4.740 -0.006 0.000 0.259 91 N C 0.980 176.482 175.510 -0.013 0.000 1.402 91 N CA -0.267 52.776 53.050 -0.011 0.000 0.829 91 N CB 0.614 39.096 38.487 -0.009 0.000 1.495 91 N HN 1.339 nan 8.380 nan 0.000 0.511 92 I N -2.343 118.217 120.570 -0.016 0.000 3.083 92 I HA 0.078 4.245 4.170 -0.006 0.000 0.273 92 I C 0.369 176.477 176.117 -0.015 0.000 1.297 92 I CA 0.842 62.131 61.300 -0.018 0.000 1.452 92 I CB -0.313 37.672 38.000 -0.026 0.000 1.078 92 I HN 0.403 nan 8.210 nan 0.000 0.484 93 L N 0.694 121.910 121.223 -0.013 0.000 2.477 93 L HA 0.168 4.504 4.340 -0.006 0.000 0.220 93 L C 0.328 177.193 176.870 -0.008 0.000 1.106 93 L CA 0.364 55.198 54.840 -0.010 0.000 0.851 93 L CB 0.080 42.134 42.059 -0.009 0.000 0.994 93 L HN 0.214 nan 8.230 nan 0.000 0.462 94 T N 1.001 115.550 114.554 -0.008 0.000 2.947 94 T HA 0.336 4.683 4.350 -0.006 0.000 0.337 94 T C -2.467 172.229 174.700 -0.007 0.000 1.139 94 T CA -1.470 60.626 62.100 -0.007 0.000 0.992 94 T CB 1.071 69.935 68.868 -0.006 0.000 1.043 94 T HN -0.185 nan 8.240 nan 0.000 0.498 95 P HA 0.339 nan 4.420 nan 0.000 0.268 95 P C 1.174 178.470 177.300 -0.006 0.000 1.205 95 P CA 0.735 63.831 63.100 -0.006 0.000 0.771 95 P CB 0.513 32.210 31.700 -0.005 0.000 0.858 96 G N 0.771 109.568 108.800 -0.006 0.000 2.238 96 G HA2 -0.181 3.775 3.960 -0.006 0.000 0.217 96 G HA3 -0.181 3.775 3.960 -0.006 0.000 0.217 96 G C 0.343 175.239 174.900 -0.007 0.000 0.996 96 G CA 0.258 45.354 45.100 -0.005 0.000 0.632 96 G HN 0.833 nan 8.290 nan 0.000 0.503 97 T N -1.083 113.465 114.554 -0.009 0.000 2.897 97 T HA 0.747 5.093 4.350 -0.006 0.000 0.278 97 T C 1.710 176.402 174.700 -0.013 0.000 0.981 97 T CA -0.149 61.944 62.100 -0.012 0.000 0.973 97 T CB 1.662 70.522 68.868 -0.014 0.000 1.092 97 T HN 0.170 nan 8.240 nan 0.000 0.543 98 I N 0.354 120.914 120.570 -0.016 0.000 2.142 98 I HA -0.149 4.018 4.170 -0.006 0.000 0.240 98 I C 3.122 179.234 176.117 -0.008 0.000 1.078 98 I CA 1.366 62.659 61.300 -0.013 0.000 1.343 98 I CB -0.339 37.651 38.000 -0.017 0.000 1.046 98 I HN 0.647 nan 8.210 nan 0.000 0.405 99 R N 0.560 121.055 120.500 -0.008 0.000 2.115 99 R HA -0.082 4.255 4.340 -0.006 0.000 0.230 99 R C 2.399 178.693 176.300 -0.009 0.000 1.111 99 R CA 1.269 57.366 56.100 -0.006 0.000 0.976 99 R CB -0.623 29.673 30.300 -0.006 0.000 0.870 99 R HN 0.473 nan 8.270 nan 0.000 0.445 100 G N 0.966 109.760 108.800 -0.010 0.000 2.422 100 G HA2 -0.233 3.724 3.960 -0.006 0.000 0.218 100 G HA3 -0.233 3.724 3.960 -0.006 0.000 0.218 100 G C 0.857 175.752 174.900 -0.008 0.000 1.146 100 G CA 0.870 45.964 45.100 -0.009 0.000 0.769 100 G HN 0.215 nan 8.290 nan 0.000 0.547 101 D N -0.187 120.208 120.400 -0.008 0.000 2.240 101 D HA 0.095 4.732 4.640 -0.006 0.000 0.206 101 D C 2.334 178.630 176.300 -0.006 0.000 0.963 101 D CA 0.496 54.492 54.000 -0.007 0.000 0.863 101 D CB 0.300 41.096 40.800 -0.007 0.000 0.973 101 D HN 0.362 nan 8.370 nan 0.000 0.501 102 L N -0.786 120.433 121.223 -0.005 0.000 2.840 102 L HA 0.415 4.751 4.340 -0.006 0.000 0.249 102 L C 0.679 177.548 176.870 -0.002 0.000 1.119 102 L CA -0.157 54.681 54.840 -0.003 0.000 0.930 102 L CB 0.633 42.691 42.059 -0.002 0.000 1.295 102 L HN -0.181 nan 8.230 nan 0.000 0.534 103 A N 0.178 122.994 122.820 -0.006 0.000 2.354 103 A HA 0.658 4.975 4.320 -0.006 0.000 0.321 103 A C -0.295 177.278 177.584 -0.020 0.000 1.125 103 A CA -0.236 51.795 52.037 -0.010 0.000 0.799 103 A CB 1.208 20.203 19.000 -0.008 0.000 1.293 103 A HN 0.086 nan 8.150 nan 0.000 0.452 104 N N -0.040 118.642 118.700 -0.030 0.000 2.471 104 N HA 0.201 4.937 4.740 -0.006 0.000 0.270 104 N C -1.622 173.858 175.510 -0.050 0.000 1.490 104 N CA -0.039 52.991 53.050 -0.034 0.000 0.850 104 N CB 0.484 38.955 38.487 -0.026 0.000 1.411 104 N HN 0.711 nan 8.380 nan 0.000 0.488 105 D N -0.911 119.449 120.400 -0.068 0.000 2.756 105 D HA 0.269 4.906 4.640 -0.006 0.000 0.226 105 D C 1.402 177.634 176.300 -0.114 0.000 1.186 105 D CA -0.623 53.319 54.000 -0.097 0.000 0.845 105 D CB 1.538 42.259 40.800 -0.132 0.000 1.610 105 D HN 0.105 nan 8.370 nan 0.000 0.465 106 I N 0.152 120.648 120.570 -0.123 0.000 2.756 106 I HA 0.088 4.255 4.170 -0.006 0.000 0.262 106 I C 1.746 177.743 176.117 -0.200 0.000 1.225 106 I CA 0.621 61.835 61.300 -0.143 0.000 1.472 106 I CB 0.097 38.015 38.000 -0.136 0.000 1.094 106 I HN 0.226 nan 8.210 nan 0.000 0.454 107 R N 1.297 121.655 120.500 -0.237 0.000 2.302 107 R HA 0.217 4.554 4.340 -0.006 0.000 0.187 107 R C 0.360 176.392 176.300 -0.446 0.000 0.904 107 R CA -0.031 55.876 56.100 -0.322 0.000 1.105 107 R CB 0.480 30.573 30.300 -0.346 0.000 1.239 107 R HN 0.306 nan 8.270 nan 0.000 0.620 108 E N 2.579 122.466 120.200 -0.522 0.000 1.856 108 E HA 0.022 4.368 4.350 -0.006 0.000 0.263 108 E C -0.766 175.743 176.600 -0.152 0.000 1.137 108 E CA -0.173 55.905 56.400 -0.536 0.000 1.007 108 E CB 0.424 29.830 29.700 -0.490 0.000 1.117 108 E HN 0.350 nan 8.360 nan 0.000 0.438 109 N N 3.669 122.352 118.700 -0.029 0.000 2.351 109 N HA 0.105 4.842 4.740 -0.006 0.000 0.254 109 N C 0.635 176.191 175.510 0.077 0.000 1.241 109 N CA -0.319 52.740 53.050 0.015 0.000 0.883 109 N CB 0.077 38.559 38.487 -0.007 0.000 1.202 109 N HN 0.436 nan 8.380 nan 0.000 0.512 110 L N -1.750 119.554 121.223 0.135 0.000 3.737 110 L HA -0.280 4.056 4.340 -0.006 0.000 0.370 110 L C 0.065 177.007 176.870 0.120 0.000 0.709 110 L CA 1.802 56.716 54.840 0.123 0.000 2.983 110 L CB -1.039 41.058 42.059 0.063 0.000 0.704 110 L HN 0.471 nan 8.230 nan 0.000 0.728 111 I N -1.394 119.244 120.570 0.114 0.000 2.752 111 I HA 0.450 4.616 4.170 -0.006 0.000 0.295 111 I C -0.770 175.438 176.117 0.152 0.000 1.219 111 I CA -0.668 60.698 61.300 0.109 0.000 1.030 111 I CB 2.078 40.112 38.000 0.058 0.000 1.259 111 I HN 0.172 nan 8.210 nan 0.000 0.423 112 H N 6.157 125.270 119.070 0.072 0.000 2.492 112 H HA 0.869 5.421 4.556 -0.006 0.000 0.345 112 H C -1.309 174.065 175.328 0.076 0.000 1.136 112 H CA -0.224 55.886 56.048 0.103 0.000 1.202 112 H CB 1.856 31.706 29.762 0.146 0.000 1.524 112 H HN 0.749 nan 8.280 nan 0.000 0.506 113 A N 3.299 125.764 122.820 -0.592 0.000 2.449 113 A HA 0.484 4.801 4.320 -0.006 0.000 0.302 113 A C -0.589 176.685 177.584 -0.517 0.000 1.048 113 A CA -0.810 51.008 52.037 -0.366 0.000 0.708 113 A CB 1.326 20.212 19.000 -0.188 0.000 1.274 113 A HN 0.758 nan 8.150 nan 0.000 0.410 114 S N 0.990 116.608 115.700 -0.136 0.000 2.558 114 S HA 0.172 4.638 4.470 -0.006 0.000 0.288 114 S C 0.566 175.136 174.600 -0.048 0.000 1.318 114 S CA 0.698 58.900 58.200 0.004 0.000 1.056 114 S CB 0.482 63.737 63.200 0.090 0.000 0.853 114 S HN 0.806 nan 8.310 nan 0.000 0.505 115 D N -0.666 119.731 120.400 -0.005 0.000 2.398 115 D HA 0.131 4.767 4.640 -0.006 0.000 0.210 115 D C 0.330 176.638 176.300 0.012 0.000 1.094 115 D CA -0.156 53.841 54.000 -0.005 0.000 0.839 115 D CB 0.029 40.838 40.800 0.015 0.000 0.963 115 D HN 0.405 nan 8.370 nan 0.000 0.506 116 S N -1.677 114.037 115.700 0.023 0.000 2.615 116 S HA 0.296 4.762 4.470 -0.006 0.000 0.269 116 S C 0.522 175.140 174.600 0.030 0.000 1.161 116 S CA -0.811 57.403 58.200 0.024 0.000 0.817 116 S CB 1.564 64.780 63.200 0.026 0.000 1.131 116 S HN -0.141 nan 8.310 nan 0.000 0.467 117 E N 0.488 120.705 120.200 0.028 0.000 2.085 117 E HA -0.180 4.167 4.350 -0.006 0.000 0.194 117 E C 0.719 177.341 176.600 0.036 0.000 0.994 117 E CA 1.715 58.134 56.400 0.032 0.000 0.801 117 E CB -0.188 29.529 29.700 0.028 0.000 0.743 117 E HN 0.600 nan 8.360 nan 0.000 0.453 118 D N 0.010 120.429 120.400 0.032 0.000 2.144 118 D HA -0.062 4.575 4.640 -0.006 0.000 0.200 118 D C 2.083 178.406 176.300 0.038 0.000 0.978 118 D CA 0.740 54.759 54.000 0.031 0.000 0.833 118 D CB -0.174 40.640 40.800 0.023 0.000 0.961 118 D HN -0.032 nan 8.370 nan 0.000 0.470 119 S N 0.754 116.479 115.700 0.043 0.000 2.368 119 S HA -0.127 4.340 4.470 -0.006 0.000 0.225 119 S C 2.125 176.772 174.600 0.079 0.000 1.030 119 S CA 1.111 59.343 58.200 0.054 0.000 0.999 119 S CB -0.179 63.059 63.200 0.065 0.000 0.844 119 S HN 0.355 nan 8.310 nan 0.000 0.459 120 A N 1.301 124.169 122.820 0.081 0.000 1.858 120 A HA -0.062 4.254 4.320 -0.006 0.000 0.216 120 A C 2.361 180.009 177.584 0.106 0.000 1.190 120 A CA 1.645 53.744 52.037 0.102 0.000 0.617 120 A CB -1.100 17.946 19.000 0.076 0.000 0.827 120 A HN 0.323 nan 8.150 nan 0.000 0.443 121 V N 0.717 120.678 119.914 0.078 0.000 2.324 121 V HA -0.270 3.847 4.120 -0.006 0.000 0.250 121 V C 2.436 178.580 176.094 0.083 0.000 1.060 121 V CA 2.569 64.913 62.300 0.074 0.000 1.042 121 V CB -0.742 31.113 31.823 0.053 0.000 0.650 121 V HN 0.680 nan 8.190 nan 0.000 0.450 122 D N -0.381 120.061 120.400 0.070 0.000 2.123 122 D HA -0.132 4.504 4.640 -0.006 0.000 0.200 122 D C 2.200 178.550 176.300 0.084 0.000 0.976 122 D CA 1.298 55.331 54.000 0.056 0.000 0.831 122 D CB 0.020 40.836 40.800 0.027 0.000 0.974 122 D HN 0.552 nan 8.370 nan 0.000 0.469 123 E N -0.246 120.033 120.200 0.131 0.000 2.072 123 E HA -0.053 4.293 4.350 -0.006 0.000 0.190 123 E C 2.382 179.226 176.600 0.405 0.000 0.982 123 E CA 0.421 56.974 56.400 0.255 0.000 0.803 123 E CB 0.064 29.937 29.700 0.288 0.000 0.755 123 E HN 0.343 nan 8.360 nan 0.000 0.453 124 I N 0.895 121.661 120.570 0.327 0.000 2.264 124 I HA -0.299 3.867 4.170 -0.006 0.000 0.248 124 I C 2.289 178.622 176.117 0.360 0.000 1.111 124 I CA 0.854 62.381 61.300 0.378 0.000 1.382 124 I CB -0.173 37.959 38.000 0.220 0.000 1.060 124 I HN 0.028 nan 8.210 nan 0.000 0.418 125 S N 0.682 116.508 115.700 0.210 0.000 2.383 125 S HA -0.079 4.388 4.470 -0.006 0.000 0.227 125 S C 1.981 176.628 174.600 0.078 0.000 1.026 125 S CA 1.093 59.375 58.200 0.137 0.000 0.981 125 S CB -0.215 63.030 63.200 0.075 0.000 0.818 125 S HN 0.343 nan 8.310 nan 0.000 0.472 126 I N -0.596 119.980 120.570 0.010 0.000 2.226 126 I HA -0.212 3.955 4.170 -0.006 0.000 0.245 126 I C 1.923 177.819 176.117 -0.368 0.000 1.100 126 I CA 1.445 62.599 61.300 -0.243 0.000 1.374 126 I CB -0.279 37.476 38.000 -0.408 0.000 1.057 126 I HN 0.400 nan 8.210 nan 0.000 0.413 127 W N -0.613 120.710 121.300 0.037 0.000 2.762 127 W HA 0.121 4.781 4.660 -0.000 0.000 0.265 127 W C 0.523 176.828 176.519 -0.357 0.000 1.263 127 W CA -0.195 57.072 57.345 -0.130 0.000 1.411 127 W CB 0.132 29.524 29.460 -0.114 0.000 1.065 127 W HN -0.153 nan 8.180 nan 0.000 0.609 128 F N 1.260 121.388 119.950 0.297 0.000 2.523 128 F HA 0.306 4.828 4.527 -0.007 0.000 0.322 128 F C -1.583 174.289 175.800 0.121 0.000 1.361 128 F CA -2.174 55.947 58.000 0.202 0.000 1.151 128 F CB 0.573 39.677 39.000 0.174 0.000 1.391 128 F HN -0.281 nan 8.300 nan 0.000 0.566 129 P HA -0.235 nan 4.420 nan 0.000 0.219 129 P C 1.180 178.546 177.300 0.109 0.000 1.146 129 P CA 1.387 64.550 63.100 0.106 0.000 0.808 129 P CB 0.165 31.895 31.700 0.050 0.000 0.779 130 E N 1.025 121.305 120.200 0.133 0.000 2.510 130 E HA -0.105 4.241 4.350 -0.006 0.000 0.202 130 E C 0.622 177.282 176.600 0.100 0.000 1.072 130 E CA 0.766 57.230 56.400 0.107 0.000 0.883 130 E CB -1.515 28.254 29.700 0.115 0.000 0.818 130 E HN 0.329 nan 8.360 nan 0.000 0.548 131 T N 0.000 114.624 114.554 0.117 0.000 3.816 131 T HA 0.000 4.347 4.350 -0.006 0.000 0.228 131 T CA 0.000 62.155 62.100 0.092 0.000 1.349 131 T CB 0.000 68.913 68.868 0.076 0.000 0.612 131 T HN 0.000 nan 8.240 nan 0.000 0.658