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 1fs2_1_B DATA FIRST_RESID 2 DATA SEQUENCE PSIKLQSSDG EIFEVDVEIA KQSVTIKTML EDLGMDXXXX XXPVPLPNVN DATA SEQUENCE AAILKKVIQW CTHHKDDXXX XXXXXXXXKR TDDIPVWDQE FLKVDQGTLF DATA SEQUENCE ELILAANYLD IKGLLDVTCK TVANMIKGKT PEEIRKTFNI KNDFT 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.308 177.300 0.014 0.000 1.155 2 P CA 0.000 63.105 63.100 0.008 0.000 0.800 2 P CB 0.000 31.703 31.700 0.004 0.000 0.726 3 S N 0.573 116.284 115.700 0.017 0.000 2.552 3 S HA 0.717 5.187 4.470 0.000 0.000 0.314 3 S C -0.637 173.980 174.600 0.029 0.000 1.099 3 S CA -0.409 57.806 58.200 0.025 0.000 1.070 3 S CB 0.413 63.628 63.200 0.025 0.000 0.998 3 S HN 0.392 nan 8.310 nan 0.000 0.474 4 I N 3.647 124.239 120.570 0.036 0.000 2.822 4 I HA 0.551 4.721 4.170 0.000 0.000 0.312 4 I C -0.495 175.655 176.117 0.055 0.000 1.011 4 I CA -1.038 60.285 61.300 0.039 0.000 1.105 4 I CB 1.990 40.011 38.000 0.036 0.000 1.291 4 I HN 0.680 nan 8.210 nan 0.000 0.474 5 K N 5.813 126.247 120.400 0.056 0.000 2.394 5 K HA 0.542 4.862 4.320 0.000 0.000 0.260 5 K C -1.192 175.462 176.600 0.091 0.000 0.967 5 K CA -0.506 55.825 56.287 0.075 0.000 0.855 5 K CB 1.764 34.297 32.500 0.057 0.000 1.101 5 K HN 0.409 nan 8.250 nan 0.000 0.433 6 L N 2.525 123.828 121.223 0.134 0.000 2.322 6 L HA 0.405 4.745 4.340 0.000 0.000 0.279 6 L C -0.171 176.818 176.870 0.199 0.000 1.036 6 L CA -0.666 54.260 54.840 0.144 0.000 0.807 6 L CB 1.570 43.706 42.059 0.129 0.000 1.226 6 L HN 0.521 nan 8.230 nan 0.000 0.433 7 Q N 1.715 121.610 119.800 0.158 0.000 2.310 7 Q HA 0.350 4.691 4.340 0.000 0.000 0.270 7 Q C -0.735 175.358 176.000 0.155 0.000 1.025 7 Q CA -0.576 55.329 55.803 0.169 0.000 0.772 7 Q CB 2.204 31.008 28.738 0.109 0.000 1.253 7 Q HN 0.801 nan 8.270 nan 0.000 0.450 8 S N 1.201 117.018 115.700 0.196 0.000 2.614 8 S HA 0.096 4.566 4.470 0.000 0.000 0.265 8 S C 1.270 175.929 174.600 0.099 0.000 1.303 8 S CA 0.036 58.321 58.200 0.142 0.000 1.000 8 S CB 1.372 64.682 63.200 0.183 0.000 0.935 8 S HN 0.790 nan 8.310 nan 0.000 0.551 9 S N 0.518 116.257 115.700 0.066 0.000 2.400 9 S HA -0.208 4.262 4.470 0.000 0.000 0.232 9 S C 0.929 175.555 174.600 0.043 0.000 1.025 9 S CA 1.297 59.520 58.200 0.038 0.000 0.993 9 S CB -1.016 62.190 63.200 0.011 0.000 0.808 9 S HN 0.900 nan 8.310 nan 0.000 0.478 10 D N 0.163 120.598 120.400 0.059 0.000 2.328 10 D HA 0.359 4.999 4.640 0.000 0.000 0.226 10 D C 1.416 177.752 176.300 0.059 0.000 1.066 10 D CA 0.551 54.584 54.000 0.055 0.000 0.861 10 D CB -0.478 40.358 40.800 0.060 0.000 0.912 10 D HN 0.598 nan 8.370 nan 0.000 0.521 11 G N -0.012 108.829 108.800 0.069 0.000 2.254 11 G HA2 -0.283 3.677 3.960 0.000 0.000 0.225 11 G HA3 -0.283 3.677 3.960 0.000 0.000 0.225 11 G C 0.092 175.030 174.900 0.062 0.000 1.003 11 G CA -0.159 44.975 45.100 0.058 0.000 0.622 11 G HN 0.424 nan 8.290 nan 0.000 0.507 12 E N 0.572 120.826 120.200 0.090 0.000 2.415 12 E HA 0.447 4.797 4.350 0.000 0.000 0.262 12 E C 0.243 176.884 176.600 0.069 0.000 1.038 12 E CA 0.262 56.684 56.400 0.037 0.000 0.921 12 E CB 0.935 30.669 29.700 0.057 0.000 0.950 12 E HN 0.429 nan 8.360 nan 0.000 0.438 13 I N 2.795 123.293 120.570 -0.120 0.000 2.441 13 I HA 0.345 4.515 4.170 0.000 0.000 0.295 13 I C -0.723 175.248 176.117 -0.243 0.000 0.994 13 I CA -0.651 60.632 61.300 -0.029 0.000 1.144 13 I CB 0.809 38.798 38.000 -0.018 0.000 1.314 13 I HN 0.334 nan 8.210 nan 0.000 0.445 14 F N 2.882 122.854 119.950 0.038 0.000 2.551 14 F HA 0.422 4.949 4.527 0.000 0.000 0.316 14 F C 0.073 175.895 175.800 0.036 0.000 1.089 14 F CA -0.782 57.243 58.000 0.041 0.000 0.915 14 F CB 1.673 40.703 39.000 0.051 0.000 1.186 14 F HN 0.320 nan 8.300 nan 0.000 0.456 15 E N 2.388 122.697 120.200 0.182 0.000 2.113 15 E HA 0.544 4.894 4.350 0.000 0.000 0.273 15 E C -1.124 175.551 176.600 0.125 0.000 0.924 15 E CA -0.665 55.806 56.400 0.119 0.000 0.764 15 E CB 1.938 31.678 29.700 0.066 0.000 1.104 15 E HN 0.482 nan 8.360 nan 0.000 0.406 16 V N 0.331 120.310 119.914 0.108 0.000 2.960 16 V HA 0.451 4.571 4.120 0.000 0.000 0.315 16 V C -0.199 175.929 176.094 0.057 0.000 1.087 16 V CA -1.178 61.174 62.300 0.087 0.000 0.982 16 V CB 1.937 33.811 31.823 0.086 0.000 1.039 16 V HN 0.579 nan 8.190 nan 0.000 0.437 17 D N 1.134 121.560 120.400 0.042 0.000 2.423 17 D HA 0.197 4.837 4.640 0.000 0.000 0.238 17 D C 1.275 177.590 176.300 0.025 0.000 1.142 17 D CA 0.501 54.517 54.000 0.027 0.000 0.884 17 D CB 1.815 42.624 40.800 0.014 0.000 1.199 17 D HN 0.797 nan 8.370 nan 0.000 0.438 18 V N 0.950 120.875 119.914 0.019 0.000 2.469 18 V HA -0.157 3.963 4.120 0.000 0.000 0.251 18 V C 1.658 177.759 176.094 0.012 0.000 1.064 18 V CA 1.313 63.622 62.300 0.016 0.000 1.066 18 V CB -0.609 31.221 31.823 0.012 0.000 0.667 18 V HN 0.506 nan 8.190 nan 0.000 0.461 19 E N 0.793 120.997 120.200 0.007 0.000 2.072 19 E HA 0.012 4.363 4.350 0.000 0.000 0.190 19 E C 2.214 178.819 176.600 0.009 0.000 0.982 19 E CA 1.689 58.091 56.400 0.003 0.000 0.803 19 E CB -0.318 29.379 29.700 -0.006 0.000 0.755 19 E HN 0.709 nan 8.360 nan 0.000 0.453 20 I N 1.252 121.829 120.570 0.012 0.000 2.142 20 I HA -0.262 3.909 4.170 0.000 0.000 0.240 20 I C 2.489 178.629 176.117 0.037 0.000 1.078 20 I CA 1.234 62.548 61.300 0.023 0.000 1.343 20 I CB -0.497 37.517 38.000 0.024 0.000 1.046 20 I HN -0.014 nan 8.210 nan 0.000 0.405 21 A N 0.667 123.507 122.820 0.033 0.000 1.986 21 A HA -0.213 4.107 4.320 0.000 0.000 0.220 21 A C 2.153 179.749 177.584 0.020 0.000 1.171 21 A CA 1.557 53.612 52.037 0.031 0.000 0.640 21 A CB -0.491 18.527 19.000 0.031 0.000 0.811 21 A HN 0.350 nan 8.150 nan 0.000 0.451 22 K N -0.256 120.154 120.400 0.016 0.000 2.551 22 K HA -0.007 4.313 4.320 0.000 0.000 0.192 22 K C 1.314 177.920 176.600 0.010 0.000 1.027 22 K CA 0.364 56.656 56.287 0.007 0.000 1.059 22 K CB -0.025 32.477 32.500 0.004 0.000 0.831 22 K HN 0.644 nan 8.250 nan 0.000 0.508 23 Q N 0.092 119.909 119.800 0.028 0.000 2.472 23 Q HA -0.015 4.325 4.340 0.000 0.000 0.208 23 Q C 0.471 176.482 176.000 0.019 0.000 0.958 23 Q CA 0.326 56.156 55.803 0.046 0.000 0.932 23 Q CB 0.374 29.174 28.738 0.104 0.000 1.007 23 Q HN -0.030 nan 8.270 nan 0.000 0.508 24 S N 0.277 115.974 115.700 -0.006 0.000 2.466 24 S HA 0.163 4.633 4.470 0.000 0.000 0.313 24 S C 1.196 175.758 174.600 -0.062 0.000 1.078 24 S CA -0.549 57.622 58.200 -0.049 0.000 1.115 24 S CB 0.709 63.873 63.200 -0.061 0.000 1.006 24 S HN 0.070 nan 8.310 nan 0.000 0.487 25 V N 5.356 125.230 119.914 -0.066 0.000 2.250 25 V HA -0.252 3.868 4.120 0.000 0.000 0.253 25 V C 2.644 178.688 176.094 -0.084 0.000 1.065 25 V CA 2.766 65.028 62.300 -0.063 0.000 1.039 25 V CB -1.630 30.155 31.823 -0.064 0.000 0.647 25 V HN 0.863 nan 8.190 nan 0.000 0.446 26 T N 0.316 114.789 114.554 -0.135 0.000 2.570 26 T HA -0.259 4.091 4.350 0.000 0.000 0.266 26 T C 1.782 176.408 174.700 -0.123 0.000 1.071 26 T CA 2.358 64.351 62.100 -0.177 0.000 1.172 26 T CB -0.433 68.220 68.868 -0.358 0.000 0.864 26 T HN 0.365 nan 8.240 nan 0.000 0.421 27 I N 1.043 121.545 120.570 -0.113 0.000 2.151 27 I HA -0.253 3.917 4.170 0.000 0.000 0.243 27 I C 2.704 178.801 176.117 -0.034 0.000 1.080 27 I CA 1.593 62.858 61.300 -0.058 0.000 1.339 27 I CB -0.455 37.522 38.000 -0.038 0.000 1.039 27 I HN 0.298 nan 8.210 nan 0.000 0.409 28 K N 0.604 120.983 120.400 -0.035 0.000 2.001 28 K HA -0.296 4.024 4.320 0.000 0.000 0.214 28 K C 2.193 178.780 176.600 -0.020 0.000 1.050 28 K CA 2.472 58.746 56.287 -0.022 0.000 0.934 28 K CB -0.411 32.075 32.500 -0.022 0.000 0.718 28 K HN 0.270 nan 8.250 nan 0.000 0.443 29 T N 0.020 114.556 114.554 -0.030 0.000 2.881 29 T HA -0.092 4.258 4.350 0.000 0.000 0.270 29 T C 1.861 176.552 174.700 -0.017 0.000 1.068 29 T CA 1.292 63.378 62.100 -0.024 0.000 1.131 29 T CB -0.086 68.764 68.868 -0.030 0.000 0.871 29 T HN 0.272 nan 8.240 nan 0.000 0.479 30 M N -0.012 119.577 119.600 -0.018 0.000 2.200 30 M HA 0.113 4.593 4.480 0.000 0.000 0.265 30 M C 2.255 178.556 176.300 0.001 0.000 1.066 30 M CA 1.185 56.483 55.300 -0.005 0.000 1.127 30 M CB -0.337 32.264 32.600 0.001 0.000 1.379 30 M HN 0.290 nan 8.290 nan 0.000 0.420 31 L N -0.205 121.018 121.223 -0.000 0.000 1.994 31 L HA -0.210 4.130 4.340 0.000 0.000 0.208 31 L C 2.218 179.090 176.870 0.003 0.000 1.071 31 L CA 1.561 56.404 54.840 0.005 0.000 0.745 31 L CB -0.699 41.363 42.059 0.005 0.000 0.892 31 L HN 0.312 nan 8.230 nan 0.000 0.431 32 E N 0.038 120.238 120.200 -0.001 0.000 2.072 32 E HA -0.176 4.174 4.350 0.000 0.000 0.190 32 E C 1.275 177.875 176.600 -0.000 0.000 0.982 32 E CA 1.335 57.735 56.400 -0.001 0.000 0.803 32 E CB 0.065 29.763 29.700 -0.003 0.000 0.755 32 E HN 0.582 nan 8.360 nan 0.000 0.453 33 D N -0.340 120.060 120.400 -0.001 0.000 2.349 33 D HA 0.035 4.675 4.640 0.000 0.000 0.214 33 D C 0.090 176.392 176.300 0.003 0.000 1.063 33 D CA 0.210 54.210 54.000 0.000 0.000 0.847 33 D CB 0.397 41.196 40.800 -0.001 0.000 0.933 33 D HN 0.111 nan 8.370 nan 0.000 0.513 34 L N 0.615 121.840 121.223 0.004 0.000 2.573 34 L HA 0.396 4.736 4.340 0.000 0.000 0.260 34 L C 0.660 177.536 176.870 0.009 0.000 0.997 34 L CA -1.052 53.792 54.840 0.007 0.000 0.890 34 L CB 2.070 44.135 42.059 0.010 0.000 1.179 34 L HN -0.152 nan 8.230 nan 0.000 0.439 35 G N 4.291 113.096 108.800 0.009 0.000 2.899 35 G HA2 0.025 3.985 3.960 0.000 0.000 0.258 35 G HA3 0.025 3.985 3.960 0.000 0.000 0.258 35 G C 0.570 175.478 174.900 0.013 0.000 0.765 35 G CA -0.127 44.979 45.100 0.010 0.000 2.018 35 G HN 0.462 nan 8.290 nan 0.000 0.587 36 M N 1.261 120.870 119.600 0.015 0.000 2.143 36 M HA 0.202 4.682 4.480 0.000 0.000 0.348 36 M C -0.098 176.215 176.300 0.022 0.000 1.375 36 M CA -0.494 54.818 55.300 0.020 0.000 1.124 36 M CB 0.954 33.567 32.600 0.023 0.000 1.669 36 M HN 0.142 nan 8.290 nan 0.000 0.469 45 V N 2.804 122.753 119.914 0.058 0.000 2.284 45 V HA 0.413 4.533 4.120 0.000 0.000 0.274 45 V C -2.399 173.740 176.094 0.075 0.000 1.023 45 V CA -1.462 60.873 62.300 0.058 0.000 0.808 45 V CB 1.281 33.133 31.823 0.049 0.000 1.035 45 V HN 0.433 nan 8.190 nan 0.000 0.445 46 P HA 0.351 nan 4.420 nan 0.000 0.276 46 P C -0.649 176.718 177.300 0.111 0.000 1.235 46 P CA -0.110 63.041 63.100 0.084 0.000 0.772 46 P CB 0.667 32.407 31.700 0.066 0.000 0.871 47 L N 6.070 127.367 121.223 0.124 0.000 2.335 47 L HA 0.318 4.658 4.340 0.000 0.000 0.268 47 L C -1.231 175.696 176.870 0.096 0.000 1.037 47 L CA -1.745 53.212 54.840 0.195 0.000 0.895 47 L CB 1.468 43.643 42.059 0.194 0.000 1.266 47 L HN 0.268 nan 8.230 nan 0.000 0.439 48 P HA -0.161 nan 4.420 nan 0.000 0.224 48 P C 0.246 177.445 177.300 -0.168 0.000 1.142 48 P CA 1.317 64.371 63.100 -0.076 0.000 0.778 48 P CB 0.427 32.072 31.700 -0.093 0.000 0.764 49 N N -1.020 117.523 118.700 -0.263 0.000 2.445 49 N HA 0.048 4.788 4.740 0.000 0.000 0.204 49 N C 0.312 175.762 175.510 -0.100 0.000 1.098 49 N CA 0.226 53.119 53.050 -0.261 0.000 0.859 49 N CB 0.468 38.634 38.487 -0.534 0.000 1.249 49 N HN 0.009 nan 8.380 nan 0.000 0.462 50 V N 4.734 124.637 119.914 -0.017 0.000 2.455 50 V HA 0.105 4.225 4.120 0.000 0.000 0.273 50 V C 0.586 176.693 176.094 0.021 0.000 1.045 50 V CA -0.838 61.476 62.300 0.023 0.000 0.976 50 V CB 0.536 32.400 31.823 0.068 0.000 0.993 50 V HN 0.318 nan 8.190 nan 0.000 0.475 51 N N 4.992 123.702 118.700 0.017 0.000 2.405 51 N HA 0.354 5.094 4.740 0.000 0.000 0.269 51 N C 1.058 176.595 175.510 0.045 0.000 1.249 51 N CA -0.009 53.063 53.050 0.036 0.000 0.974 51 N CB 1.690 40.197 38.487 0.034 0.000 1.204 51 N HN 0.471 nan 8.380 nan 0.000 0.565 52 A N 0.321 123.198 122.820 0.096 0.000 1.902 52 A HA 0.000 4.320 4.320 0.000 0.000 0.217 52 A C 2.265 179.903 177.584 0.090 0.000 1.181 52 A CA 2.287 54.419 52.037 0.159 0.000 0.623 52 A CB -1.355 17.813 19.000 0.279 0.000 0.818 52 A HN 0.883 nan 8.150 nan 0.000 0.443 53 A N 0.012 122.877 122.820 0.076 0.000 1.902 53 A HA -0.088 4.232 4.320 0.000 0.000 0.217 53 A C 2.007 179.602 177.584 0.018 0.000 1.181 53 A CA 1.694 53.764 52.037 0.055 0.000 0.623 53 A CB -0.477 18.549 19.000 0.042 0.000 0.818 53 A HN 0.420 nan 8.150 nan 0.000 0.443 54 I N -0.449 120.123 120.570 0.004 0.000 2.353 54 I HA -0.152 4.018 4.170 0.000 0.000 0.248 54 I C 2.447 178.547 176.117 -0.028 0.000 1.119 54 I CA 0.916 62.213 61.300 -0.006 0.000 1.417 54 I CB -1.181 36.817 38.000 -0.004 0.000 1.078 54 I HN 0.325 nan 8.210 nan 0.000 0.421 55 L N 0.708 121.869 121.223 -0.103 0.000 2.083 55 L HA -0.241 4.099 4.340 0.000 0.000 0.209 55 L C 2.619 179.330 176.870 -0.264 0.000 1.083 55 L CA 1.439 56.147 54.840 -0.220 0.000 0.752 55 L CB -0.189 41.617 42.059 -0.421 0.000 0.899 55 L HN 0.225 nan 8.230 nan 0.000 0.433 56 K N -0.457 119.795 120.400 -0.246 0.000 2.009 56 K HA -0.202 4.119 4.320 0.000 0.000 0.210 56 K C 2.136 178.788 176.600 0.086 0.000 1.049 56 K CA 1.302 57.534 56.287 -0.092 0.000 0.929 56 K CB -0.080 32.448 32.500 0.047 0.000 0.714 56 K HN 0.170 nan 8.250 nan 0.000 0.440 57 K N 0.815 121.301 120.400 0.143 0.000 1.991 57 K HA -0.132 4.188 4.320 0.000 0.000 0.212 57 K C 2.278 179.150 176.600 0.454 0.000 1.049 57 K CA 1.165 57.668 56.287 0.360 0.000 0.932 57 K CB -0.836 31.793 32.500 0.215 0.000 0.717 57 K HN -0.011 nan 8.250 nan 0.000 0.441 58 V N 2.346 122.418 119.914 0.264 0.000 2.250 58 V HA -0.286 3.834 4.120 0.000 0.000 0.250 58 V C 2.471 178.699 176.094 0.222 0.000 1.060 58 V CA 1.864 64.293 62.300 0.216 0.000 1.030 58 V CB -0.457 31.409 31.823 0.071 0.000 0.643 58 V HN 0.250 nan 8.190 nan 0.000 0.445 59 I N 0.287 120.929 120.570 0.120 0.000 2.163 59 I HA -0.369 3.801 4.170 0.000 0.000 0.243 59 I C 2.804 179.022 176.117 0.168 0.000 1.085 59 I CA 2.295 63.658 61.300 0.106 0.000 1.347 59 I CB -0.578 37.437 38.000 0.025 0.000 1.044 59 I HN 0.551 nan 8.210 nan 0.000 0.408 60 Q N 0.194 120.128 119.800 0.224 0.000 2.124 60 Q HA -0.267 4.073 4.340 0.000 0.000 0.202 60 Q C 2.151 178.289 176.000 0.229 0.000 0.977 60 Q CA 1.711 57.663 55.803 0.248 0.000 0.850 60 Q CB -0.831 28.115 28.738 0.346 0.000 0.901 60 Q HN 0.613 nan 8.270 nan 0.000 0.429 61 W N 1.121 122.440 121.300 0.033 0.000 2.355 61 W HA -0.180 4.480 4.660 -0.000 0.000 0.309 61 W C 2.071 178.614 176.519 0.041 0.000 1.206 61 W CA 1.571 58.850 57.345 -0.110 0.000 1.284 61 W CB -0.399 28.836 29.460 -0.375 0.000 1.145 61 W HN 0.249 nan 8.180 nan 0.000 0.502 62 C N -0.239 119.290 119.300 0.382 0.000 2.429 62 C HA -0.174 4.286 4.460 0.000 0.000 0.277 62 C C 2.621 177.619 174.990 0.014 0.000 1.262 62 C CA 1.768 60.935 59.018 0.248 0.000 1.733 62 C CB -1.437 26.443 27.740 0.233 0.000 2.010 62 C HN 0.391 nan 8.230 nan 0.000 0.483 63 T N -0.631 113.928 114.554 0.008 0.000 2.684 63 T HA -0.257 4.093 4.350 0.000 0.000 0.267 63 T C 1.600 176.172 174.700 -0.214 0.000 1.036 63 T CA 2.137 64.200 62.100 -0.062 0.000 1.148 63 T CB -0.558 68.305 68.868 -0.007 0.000 0.863 63 T HN 0.744 nan 8.240 nan 0.000 0.436 64 H N 0.215 119.014 119.070 -0.452 0.000 2.489 64 H HA -0.061 4.495 4.556 0.000 0.000 0.293 64 H C 1.090 175.868 175.328 -0.916 0.000 1.066 64 H CA 1.383 56.919 56.048 -0.853 0.000 1.305 64 H CB -0.009 28.759 29.762 -1.656 0.000 1.386 64 H HN 0.469 nan 8.280 nan 0.000 0.551 65 H N -1.027 117.649 119.070 -0.657 0.000 2.512 65 H HA 0.135 4.691 4.556 0.000 0.000 0.276 65 H C 1.602 176.734 175.328 -0.326 0.000 1.126 65 H CA 0.079 55.789 56.048 -0.564 0.000 1.060 65 H CB 0.411 29.729 29.762 -0.739 0.000 1.646 65 H HN 0.468 nan 8.280 nan 0.000 0.571 66 K N -0.134 120.150 120.400 -0.195 0.000 2.209 66 K HA -0.103 4.217 4.320 0.000 0.000 0.204 66 K C 0.258 176.788 176.600 -0.117 0.000 1.048 66 K CA 1.612 57.831 56.287 -0.114 0.000 0.940 66 K CB 0.260 32.696 32.500 -0.108 0.000 0.729 66 K HN 0.118 nan 8.250 nan 0.000 0.451 67 D N 1.803 122.095 120.400 -0.180 0.000 2.358 67 D HA 0.051 4.691 4.640 0.000 0.000 0.224 67 D C -0.688 175.533 176.300 -0.131 0.000 1.123 67 D CA 0.137 54.045 54.000 -0.153 0.000 0.833 67 D CB 0.285 40.979 40.800 -0.178 0.000 0.946 67 D HN 0.432 nan 8.370 nan 0.000 0.505 81 R N -2.937 117.586 120.500 0.038 0.000 3.218 81 R HA 0.637 4.977 4.340 0.000 0.000 0.043 81 R C 1.950 178.276 176.300 0.044 0.000 0.800 81 R CA 2.742 58.864 56.100 0.037 0.000 2.748 81 R CB -0.805 nan 30.300 nan 0.000 1.285 81 R HN 2.789 nan 8.270 nan 0.000 0.496 82 T N -0.401 114.185 114.554 0.052 0.000 5.279 82 T HA -0.139 4.211 4.350 0.000 0.000 0.266 82 T C 0.874 175.609 174.700 0.059 0.000 2.220 82 T CA 1.670 63.806 62.100 0.060 0.000 3.808 82 T CB -2.139 nan 68.868 nan 0.000 0.174 82 T HN 0.575 nan 8.240 nan 0.000 0.801 83 D N 1.854 122.285 120.400 0.052 0.000 2.347 83 D HA 0.093 4.733 4.640 0.000 0.000 0.215 83 D C 1.067 177.399 176.300 0.053 0.000 0.976 83 D CA 1.447 55.475 54.000 0.047 0.000 0.884 83 D CB 0.218 41.042 40.800 0.039 0.000 0.915 83 D HN 0.769 nan 8.370 nan 0.000 0.526 84 D N -0.247 120.191 120.400 0.063 0.000 2.740 84 D HA 0.060 4.700 4.640 0.000 0.000 0.301 84 D C 0.016 176.374 176.300 0.096 0.000 1.408 84 D CA -0.325 53.718 54.000 0.072 0.000 0.808 84 D CB -0.470 40.368 40.800 0.064 0.000 1.128 84 D HN 0.240 nan 8.370 nan 0.000 0.465 85 I N 1.715 122.347 120.570 0.102 0.000 2.322 85 I HA 0.180 4.351 4.170 0.000 0.000 0.292 85 I C -2.203 174.002 176.117 0.146 0.000 1.060 85 I CA -1.748 59.634 61.300 0.136 0.000 1.309 85 I CB 0.734 38.812 38.000 0.131 0.000 1.415 85 I HN -0.426 nan 8.210 nan 0.000 0.492 86 P HA -0.052 nan 4.420 nan 0.000 0.261 86 P C 1.199 178.615 177.300 0.194 0.000 1.183 86 P CA 0.046 63.256 63.100 0.183 0.000 0.761 86 P CB 0.594 32.429 31.700 0.224 0.000 0.785 87 V N 2.776 122.781 119.914 0.152 0.000 2.311 87 V HA -0.272 3.848 4.120 0.000 0.000 0.256 87 V C 1.793 177.971 176.094 0.141 0.000 1.077 87 V CA 2.024 64.400 62.300 0.127 0.000 1.067 87 V CB -1.290 30.596 31.823 0.107 0.000 0.659 87 V HN 0.728 nan 8.190 nan 0.000 0.451 88 W N 1.185 122.484 121.300 -0.001 0.000 2.353 88 W HA -0.157 4.503 4.660 0.000 0.000 0.319 88 W C 2.375 178.886 176.519 -0.013 0.000 1.207 88 W CA 1.901 59.195 57.345 -0.085 0.000 1.291 88 W CB -0.332 28.942 29.460 -0.310 0.000 1.159 88 W HN 0.244 nan 8.180 nan 0.000 0.478 89 D N -0.219 120.412 120.400 0.385 0.000 2.190 89 D HA -0.247 4.393 4.640 0.000 0.000 0.200 89 D C 1.993 178.431 176.300 0.229 0.000 0.992 89 D CA 1.755 55.997 54.000 0.404 0.000 0.854 89 D CB -0.520 40.589 40.800 0.515 0.000 0.936 89 D HN 0.469 nan 8.370 nan 0.000 0.462 90 Q N 0.386 120.270 119.800 0.139 0.000 2.016 90 Q HA -0.131 4.210 4.340 0.000 0.000 0.200 90 Q C 2.096 178.094 176.000 -0.004 0.000 0.978 90 Q CA 0.977 56.826 55.803 0.077 0.000 0.833 90 Q CB -0.060 28.717 28.738 0.065 0.000 0.895 90 Q HN 0.364 nan 8.270 nan 0.000 0.427 91 E N -0.028 120.123 120.200 -0.081 0.000 2.150 91 E HA -0.171 4.179 4.350 0.000 0.000 0.193 91 E C 1.608 178.086 176.600 -0.203 0.000 0.985 91 E CA 0.568 56.879 56.400 -0.149 0.000 0.814 91 E CB -0.084 29.503 29.700 -0.188 0.000 0.752 91 E HN 0.241 nan 8.360 nan 0.000 0.466 92 F N 0.945 120.613 119.950 -0.470 0.000 2.171 92 F HA -0.125 4.402 4.527 0.000 0.000 0.300 92 F C 1.586 177.281 175.800 -0.176 0.000 1.090 92 F CA 1.208 58.934 58.000 -0.457 0.000 1.293 92 F CB 0.061 38.712 39.000 -0.581 0.000 1.013 92 F HN -0.079 nan 8.300 nan 0.000 0.486 93 L N 0.485 121.636 121.223 -0.120 0.000 2.591 93 L HA 0.027 4.368 4.340 0.000 0.000 0.228 93 L C 0.745 177.525 176.870 -0.150 0.000 1.133 93 L CA 0.149 54.889 54.840 -0.167 0.000 0.880 93 L CB -0.547 41.524 42.059 0.021 0.000 1.033 93 L HN -0.162 nan 8.230 nan 0.000 0.450 94 K N 2.261 122.570 120.400 -0.151 0.000 2.081 94 K HA 0.174 4.494 4.320 0.000 0.000 0.230 94 K C -0.432 176.085 176.600 -0.138 0.000 1.199 94 K CA 0.088 56.306 56.287 -0.115 0.000 1.130 94 K CB -0.198 32.241 32.500 -0.100 0.000 1.386 94 K HN 0.087 nan 8.250 nan 0.000 0.280 95 V N -1.384 118.451 119.914 -0.132 0.000 3.182 95 V HA 0.439 4.560 4.120 0.000 0.000 0.308 95 V C -0.667 175.375 176.094 -0.087 0.000 1.240 95 V CA -1.378 60.847 62.300 -0.124 0.000 1.063 95 V CB 1.789 33.509 31.823 -0.171 0.000 1.076 95 V HN 0.397 nan 8.190 nan 0.000 0.446 96 D N 0.140 120.497 120.400 -0.072 0.000 2.344 96 D HA 0.206 4.846 4.640 0.000 0.000 0.244 96 D C 0.915 177.189 176.300 -0.043 0.000 1.134 96 D CA -0.200 53.765 54.000 -0.059 0.000 0.930 96 D CB 1.004 41.773 40.800 -0.052 0.000 1.175 96 D HN 0.694 nan 8.370 nan 0.000 0.437 97 Q N 0.802 120.571 119.800 -0.051 0.000 2.082 97 Q HA -0.212 4.129 4.340 0.000 0.000 0.211 97 Q C 2.121 178.143 176.000 0.037 0.000 1.002 97 Q CA 2.156 57.944 55.803 -0.025 0.000 0.868 97 Q CB -0.630 28.056 28.738 -0.087 0.000 0.931 97 Q HN 0.802 nan 8.270 nan 0.000 0.414 98 G N 0.204 109.007 108.800 0.005 0.000 2.631 98 G HA2 -0.363 3.597 3.960 0.000 0.000 0.219 98 G HA3 -0.363 3.597 3.960 0.000 0.000 0.219 98 G C 1.384 176.343 174.900 0.098 0.000 1.214 98 G CA 1.694 46.819 45.100 0.042 0.000 0.785 98 G HN 0.345 nan 8.290 nan 0.000 0.596 99 T N 0.965 115.538 114.554 0.031 0.000 2.720 99 T HA -0.131 4.219 4.350 0.000 0.000 0.268 99 T C 2.244 176.948 174.700 0.006 0.000 1.037 99 T CA 1.248 63.350 62.100 0.004 0.000 1.144 99 T CB -0.268 68.567 68.868 -0.055 0.000 0.864 99 T HN 0.132 nan 8.240 nan 0.000 0.444 100 L N 0.800 122.034 121.223 0.019 0.000 2.012 100 L HA 0.030 4.371 4.340 0.000 0.000 0.210 100 L C 2.012 178.933 176.870 0.084 0.000 1.073 100 L CA 1.640 56.496 54.840 0.027 0.000 0.748 100 L CB -1.076 41.010 42.059 0.045 0.000 0.891 100 L HN 0.299 nan 8.230 nan 0.000 0.431 101 F N 0.398 120.346 119.950 -0.003 0.000 2.091 101 F HA -0.255 4.272 4.527 0.000 0.000 0.299 101 F C 2.351 178.149 175.800 -0.004 0.000 1.103 101 F CA 1.941 59.949 58.000 0.013 0.000 1.228 101 F CB -0.066 38.946 39.000 0.019 0.000 0.984 101 F HN 0.178 nan 8.300 nan 0.000 0.477 102 E N 0.542 120.763 120.200 0.034 0.000 2.204 102 E HA -0.157 4.193 4.350 0.000 0.000 0.194 102 E C 2.361 178.897 176.600 -0.107 0.000 0.989 102 E CA 1.005 57.365 56.400 -0.068 0.000 0.824 102 E CB -0.484 29.231 29.700 0.026 0.000 0.756 102 E HN 0.502 nan 8.360 nan 0.000 0.477 103 L N 0.264 121.438 121.223 -0.082 0.000 2.044 103 L HA -0.077 4.263 4.340 0.000 0.000 0.205 103 L C 2.550 179.351 176.870 -0.116 0.000 1.075 103 L CA 0.675 55.466 54.840 -0.081 0.000 0.747 103 L CB -0.268 41.749 42.059 -0.069 0.000 0.903 103 L HN 0.077 nan 8.230 nan 0.000 0.435 104 I N -0.190 120.300 120.570 -0.134 0.000 2.163 104 I HA -0.357 3.813 4.170 0.000 0.000 0.243 104 I C 2.451 178.460 176.117 -0.179 0.000 1.085 104 I CA 1.556 62.767 61.300 -0.148 0.000 1.347 104 I CB -0.096 37.822 38.000 -0.136 0.000 1.044 104 I HN 0.253 nan 8.210 nan 0.000 0.408 105 L N 0.200 121.263 121.223 -0.265 0.000 2.017 105 L HA -0.225 4.115 4.340 0.000 0.000 0.208 105 L C 2.807 179.616 176.870 -0.103 0.000 1.073 105 L CA 1.478 56.176 54.840 -0.235 0.000 0.745 105 L CB -0.692 41.151 42.059 -0.360 0.000 0.894 105 L HN 0.247 nan 8.230 nan 0.000 0.432 106 A N -0.147 122.621 122.820 -0.085 0.000 1.902 106 A HA -0.179 4.141 4.320 0.000 0.000 0.217 106 A C 2.485 180.056 177.584 -0.022 0.000 1.181 106 A CA 1.735 53.767 52.037 -0.009 0.000 0.623 106 A CB -0.704 18.285 19.000 -0.018 0.000 0.818 106 A HN 0.423 nan 8.150 nan 0.000 0.443 107 A N 0.001 122.767 122.820 -0.089 0.000 1.969 107 A HA -0.182 4.138 4.320 0.000 0.000 0.218 107 A C 1.951 179.470 177.584 -0.108 0.000 1.169 107 A CA 2.027 53.982 52.037 -0.136 0.000 0.635 107 A CB -0.655 18.225 19.000 -0.200 0.000 0.810 107 A HN 0.618 nan 8.150 nan 0.000 0.445 108 N N -1.403 117.253 118.700 -0.074 0.000 2.135 108 N HA -0.180 4.560 4.740 0.000 0.000 0.186 108 N C 1.632 177.138 175.510 -0.008 0.000 1.027 108 N CA 1.820 54.840 53.050 -0.050 0.000 0.849 108 N CB -0.475 37.983 38.487 -0.048 0.000 1.002 108 N HN 0.482 nan 8.380 nan 0.000 0.425 109 Y N 0.958 121.209 120.300 -0.082 0.000 2.145 109 Y HA -0.008 4.542 4.550 0.000 0.000 0.286 109 Y C 1.793 177.661 175.900 -0.052 0.000 1.145 109 Y CA 1.513 59.576 58.100 -0.061 0.000 1.148 109 Y CB -0.478 37.947 38.460 -0.058 0.000 0.981 109 Y HN 0.112 nan 8.280 nan 0.000 0.507 110 L N 0.054 121.101 121.223 -0.294 0.000 2.291 110 L HA -0.110 4.230 4.340 0.000 0.000 0.214 110 L C 0.667 177.393 176.870 -0.239 0.000 1.120 110 L CA 1.422 56.054 54.840 -0.347 0.000 0.799 110 L CB -0.476 41.483 42.059 -0.168 0.000 0.925 110 L HN 0.248 nan 8.230 nan 0.000 0.446 111 D N 1.205 121.500 120.400 -0.175 0.000 2.760 111 D HA -0.208 4.432 4.640 0.000 0.000 0.244 111 D C -0.274 175.958 176.300 -0.114 0.000 1.123 111 D CA 0.430 54.352 54.000 -0.129 0.000 0.719 111 D CB -1.008 39.717 40.800 -0.124 0.000 1.045 111 D HN 0.288 nan 8.370 nan 0.000 0.426 112 I N 1.908 122.398 120.570 -0.135 0.000 2.395 112 I HA 0.087 4.257 4.170 0.000 0.000 0.282 112 I C 1.807 177.818 176.117 -0.176 0.000 1.107 112 I CA -0.626 60.592 61.300 -0.137 0.000 1.210 112 I CB 0.996 38.889 38.000 -0.178 0.000 1.456 112 I HN 0.026 nan 8.210 nan 0.000 0.504 113 K N 4.269 124.609 120.400 -0.100 0.000 2.030 113 K HA -0.262 4.059 4.320 0.000 0.000 0.222 113 K C 1.953 178.491 176.600 -0.103 0.000 1.056 113 K CA 2.497 58.735 56.287 -0.081 0.000 0.957 113 K CB -0.350 32.133 32.500 -0.028 0.000 0.727 113 K HN 0.680 nan 8.250 nan 0.000 0.452 114 G N 1.286 110.060 108.800 -0.043 0.000 2.529 114 G HA2 -0.311 3.649 3.960 0.000 0.000 0.219 114 G HA3 -0.311 3.649 3.960 0.000 0.000 0.219 114 G C 1.456 176.204 174.900 -0.253 0.000 1.177 114 G CA 1.209 46.337 45.100 0.047 0.000 0.773 114 G HN 0.384 nan 8.290 nan 0.000 0.573 115 L N -0.002 120.622 121.223 -0.999 0.000 2.046 115 L HA 0.086 4.426 4.340 0.000 0.000 0.208 115 L C 2.478 179.043 176.870 -0.509 0.000 1.077 115 L CA 1.526 55.584 54.840 -1.302 0.000 0.747 115 L CB -0.544 40.528 42.059 -1.646 0.000 0.896 115 L HN 0.188 nan 8.230 nan 0.000 0.432 116 L N -0.309 120.704 121.223 -0.350 0.000 2.083 116 L HA -0.199 4.141 4.340 0.000 0.000 0.209 116 L C 2.041 178.840 176.870 -0.118 0.000 1.083 116 L CA 2.028 56.752 54.840 -0.192 0.000 0.752 116 L CB -1.092 40.877 42.059 -0.149 0.000 0.899 116 L HN 0.429 nan 8.230 nan 0.000 0.433 117 D N -0.893 119.447 120.400 -0.101 0.000 2.088 117 D HA -0.186 4.454 4.640 0.000 0.000 0.191 117 D C 2.272 178.577 176.300 0.009 0.000 0.992 117 D CA 2.303 56.287 54.000 -0.026 0.000 0.831 117 D CB -0.055 40.752 40.800 0.010 0.000 0.973 117 D HN 0.277 nan 8.370 nan 0.000 0.447 118 V N -1.032 118.902 119.914 0.034 0.000 2.407 118 V HA -0.186 3.934 4.120 0.000 0.000 0.248 118 V C 2.320 178.455 176.094 0.068 0.000 1.055 118 V CA 2.297 64.657 62.300 0.101 0.000 1.049 118 V CB -1.784 30.177 31.823 0.229 0.000 0.662 118 V HN 0.363 nan 8.190 nan 0.000 0.455 119 T N -2.748 111.812 114.554 0.010 0.000 2.821 119 T HA -0.212 4.138 4.350 0.000 0.000 0.267 119 T C 1.945 176.655 174.700 0.017 0.000 1.046 119 T CA 1.726 63.832 62.100 0.010 0.000 1.139 119 T CB -1.263 67.581 68.868 -0.040 0.000 0.871 119 T HN 0.538 nan 8.240 nan 0.000 0.454 120 C N 1.755 121.054 119.300 -0.001 0.000 2.432 120 C HA 0.043 4.503 4.460 0.000 0.000 0.277 120 C C 2.923 177.927 174.990 0.025 0.000 1.249 120 C CA 0.710 59.730 59.018 0.003 0.000 1.725 120 C CB -0.782 26.951 27.740 -0.012 0.000 2.028 120 C HN 0.620 nan 8.230 nan 0.000 0.477 121 K N 0.068 120.489 120.400 0.036 0.000 2.147 121 K HA -0.131 4.189 4.320 0.000 0.000 0.205 121 K C 1.865 178.501 176.600 0.060 0.000 1.049 121 K CA 1.696 58.011 56.287 0.047 0.000 0.936 121 K CB -0.454 32.080 32.500 0.057 0.000 0.722 121 K HN 0.502 nan 8.250 nan 0.000 0.446 122 T N 1.030 115.625 114.554 0.069 0.000 2.788 122 T HA -0.089 4.261 4.350 0.000 0.000 0.268 122 T C 2.035 176.796 174.700 0.101 0.000 1.044 122 T CA 1.091 63.238 62.100 0.079 0.000 1.139 122 T CB -0.097 68.817 68.868 0.077 0.000 0.867 122 T HN -0.036 nan 8.240 nan 0.000 0.454 123 V N 1.622 121.600 119.914 0.107 0.000 2.379 123 V HA -0.080 4.041 4.120 0.000 0.000 0.245 123 V C 2.901 179.069 176.094 0.122 0.000 1.044 123 V CA 1.364 63.764 62.300 0.167 0.000 1.036 123 V CB -1.272 30.617 31.823 0.110 0.000 0.664 123 V HN 0.498 nan 8.190 nan 0.000 0.453 124 A N 0.793 123.649 122.820 0.060 0.000 1.884 124 A HA -0.356 3.964 4.320 0.000 0.000 0.219 124 A C 2.038 179.661 177.584 0.065 0.000 1.197 124 A CA 2.699 54.759 52.037 0.039 0.000 0.637 124 A CB -1.073 17.944 19.000 0.029 0.000 0.827 124 A HN 0.695 nan 8.150 nan 0.000 0.450 125 N N -0.866 117.879 118.700 0.075 0.000 2.223 125 N HA -0.116 4.624 4.740 0.000 0.000 0.185 125 N C 1.754 177.322 175.510 0.096 0.000 1.016 125 N CA 1.450 54.544 53.050 0.074 0.000 0.863 125 N CB -0.248 38.278 38.487 0.065 0.000 0.983 125 N HN 0.529 nan 8.380 nan 0.000 0.429 126 M N 0.054 119.743 119.600 0.148 0.000 2.374 126 M HA -0.058 4.422 4.480 0.000 0.000 0.264 126 M C 1.630 178.076 176.300 0.243 0.000 1.067 126 M CA 1.086 56.505 55.300 0.197 0.000 1.103 126 M CB -0.027 32.757 32.600 0.307 0.000 1.402 126 M HN 0.187 nan 8.290 nan 0.000 0.444 127 I N -0.341 120.348 120.570 0.198 0.000 2.339 127 I HA -0.112 4.058 4.170 0.000 0.000 0.245 127 I C 0.668 176.836 176.117 0.086 0.000 1.096 127 I CA 0.432 61.813 61.300 0.135 0.000 1.408 127 I CB -0.124 37.893 38.000 0.028 0.000 1.092 127 I HN 0.116 nan 8.210 nan 0.000 0.423 128 K N 1.612 122.051 120.400 0.065 0.000 2.550 128 K HA 0.057 4.377 4.320 0.000 0.000 0.280 128 K C 1.034 177.663 176.600 0.048 0.000 0.987 128 K CA 0.867 57.182 56.287 0.047 0.000 1.048 128 K CB 0.030 32.554 32.500 0.041 0.000 0.879 128 K HN 0.508 nan 8.250 nan 0.000 0.491 129 G N 2.342 111.165 108.800 0.037 0.000 2.336 129 G HA2 -0.311 3.650 3.960 0.000 0.000 0.233 129 G HA3 -0.311 3.650 3.960 0.000 0.000 0.233 129 G C 0.060 174.981 174.900 0.035 0.000 1.053 129 G CA 0.090 45.210 45.100 0.033 0.000 0.625 129 G HN 0.543 nan 8.290 nan 0.000 0.511 130 K N 1.402 121.832 120.400 0.049 0.000 2.120 130 K HA 0.534 4.854 4.320 0.000 0.000 0.245 130 K C 0.962 177.588 176.600 0.044 0.000 1.024 130 K CA 0.326 56.643 56.287 0.051 0.000 0.906 130 K CB 0.532 33.079 32.500 0.078 0.000 1.051 130 K HN 0.446 nan 8.250 nan 0.000 0.491 131 T N -2.344 112.234 114.554 0.041 0.000 2.912 131 T HA 0.206 4.556 4.350 0.000 0.000 0.280 131 T C -2.087 172.640 174.700 0.045 0.000 0.989 131 T CA -1.950 60.169 62.100 0.033 0.000 0.995 131 T CB 1.327 70.210 68.868 0.025 0.000 1.077 131 T HN 0.173 nan 8.240 nan 0.000 0.531 132 P HA -0.097 nan 4.420 nan 0.000 0.215 132 P C 1.523 178.861 177.300 0.064 0.000 1.153 132 P CA 0.964 64.095 63.100 0.052 0.000 0.853 132 P CB 0.097 31.823 31.700 0.042 0.000 0.788 133 E N 0.330 120.560 120.200 0.051 0.000 2.038 133 E HA -0.235 4.115 4.350 0.000 0.000 0.195 133 E C 1.918 178.552 176.600 0.055 0.000 1.000 133 E CA 1.698 58.128 56.400 0.050 0.000 0.803 133 E CB -0.811 28.910 29.700 0.034 0.000 0.750 133 E HN 0.161 nan 8.360 nan 0.000 0.448 134 E N -0.141 120.090 120.200 0.052 0.000 2.070 134 E HA -0.193 4.157 4.350 0.000 0.000 0.197 134 E C 2.180 178.833 176.600 0.089 0.000 1.004 134 E CA 1.753 58.185 56.400 0.053 0.000 0.805 134 E CB -0.241 29.488 29.700 0.049 0.000 0.744 134 E HN 0.356 nan 8.360 nan 0.000 0.451 135 I N 0.435 121.078 120.570 0.123 0.000 2.127 135 I HA -0.344 3.826 4.170 0.000 0.000 0.241 135 I C 2.439 178.693 176.117 0.229 0.000 1.075 135 I CA 1.351 62.779 61.300 0.214 0.000 1.334 135 I CB -0.349 37.738 38.000 0.145 0.000 1.040 135 I HN 0.082 nan 8.210 nan 0.000 0.405 136 R N 0.883 121.466 120.500 0.138 0.000 2.117 136 R HA -0.204 4.136 4.340 0.000 0.000 0.243 136 R C 2.300 178.661 176.300 0.101 0.000 1.143 136 R CA 1.494 57.664 56.100 0.116 0.000 0.968 136 R CB -0.310 30.039 30.300 0.081 0.000 0.863 136 R HN 0.454 nan 8.270 nan 0.000 0.444 137 K N -0.244 120.199 120.400 0.072 0.000 2.001 137 K HA -0.087 4.233 4.320 0.000 0.000 0.208 137 K C 2.325 178.920 176.600 -0.008 0.000 1.048 137 K CA 1.862 58.166 56.287 0.027 0.000 0.932 137 K CB -0.327 32.181 32.500 0.013 0.000 0.715 137 K HN 0.305 nan 8.250 nan 0.000 0.437 138 T N -0.905 113.634 114.554 -0.025 0.000 2.915 138 T HA -0.101 4.250 4.350 0.000 0.000 0.269 138 T C 1.456 175.943 174.700 -0.356 0.000 1.071 138 T CA 0.971 62.947 62.100 -0.207 0.000 1.132 138 T CB -0.253 68.433 68.868 -0.303 0.000 0.878 138 T HN 0.057 nan 8.240 nan 0.000 0.479 139 F N 1.470 121.412 119.950 -0.014 0.000 2.664 139 F HA 0.415 4.942 4.527 0.000 0.000 0.303 139 F C 0.961 176.736 175.800 -0.042 0.000 1.092 139 F CA -0.819 57.167 58.000 -0.022 0.000 1.305 139 F CB -0.497 38.502 39.000 -0.003 0.000 1.054 139 F HN 0.107 nan 8.300 nan 0.000 0.565 140 N N 1.785 120.532 118.700 0.079 0.000 2.714 140 N HA -0.203 4.537 4.740 0.000 0.000 0.253 140 N C -0.961 174.573 175.510 0.040 0.000 1.024 140 N CA 0.226 53.293 53.050 0.027 0.000 0.726 140 N CB -1.044 37.428 38.487 -0.025 0.000 0.908 140 N HN 0.044 nan 8.380 nan 0.000 0.542 141 I N 0.486 121.098 120.570 0.070 0.000 2.353 141 I HA 0.180 4.350 4.170 0.000 0.000 0.293 141 I C 1.071 177.204 176.117 0.026 0.000 0.992 141 I CA -0.522 60.806 61.300 0.046 0.000 1.268 141 I CB 1.286 39.321 38.000 0.059 0.000 1.387 141 I HN 0.239 nan 8.210 nan 0.000 0.478 142 K N 5.368 125.769 120.400 0.001 0.000 2.326 142 K HA 0.044 4.364 4.320 0.000 0.000 0.275 142 K C 0.378 176.971 176.600 -0.010 0.000 1.018 142 K CA -0.334 55.948 56.287 -0.008 0.000 0.962 142 K CB 0.618 33.102 32.500 -0.027 0.000 0.953 142 K HN 0.482 nan 8.250 nan 0.000 0.475 143 N N 4.428 123.136 118.700 0.012 0.000 2.605 143 N HA -0.051 4.689 4.740 0.000 0.000 0.258 143 N C 0.013 175.505 175.510 -0.030 0.000 1.156 143 N CA 0.170 53.245 53.050 0.043 0.000 1.008 143 N CB 0.371 38.917 38.487 0.098 0.000 1.354 143 N HN 0.622 nan 8.380 nan 0.000 0.509 144 D N 1.823 122.103 120.400 -0.199 0.000 2.220 144 D HA -0.223 4.417 4.640 0.000 0.000 0.198 144 D C 0.508 176.598 176.300 -0.350 0.000 1.001 144 D CA 1.337 55.117 54.000 -0.368 0.000 0.875 144 D CB 0.122 40.528 40.800 -0.657 0.000 0.921 144 D HN 0.566 nan 8.370 nan 0.000 0.454 145 F N 0.029 119.979 119.950 0.000 0.000 2.693 145 F HA 0.181 4.708 4.527 0.000 0.000 0.303 145 F C 0.836 176.636 175.800 0.000 0.000 1.143 145 F CA 0.089 58.089 58.000 -0.000 0.000 1.389 145 F CB 0.284 39.284 39.000 0.000 0.000 1.060 145 F HN -0.305 nan 8.300 nan 0.000 0.535 146 T N 0.000 114.620 114.554 0.110 0.000 3.816 146 T HA 0.000 4.350 4.350 0.000 0.000 0.228 146 T CA 0.000 62.144 62.100 0.072 0.000 1.349 146 T CB 0.000 68.918 68.868 0.083 0.000 0.612 146 T HN 0.000 nan 8.240 nan 0.000 0.658