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 2ra6_1_A DATA FIRST_RESID 26 DATA SEQUENCE RHWHTVVLAS SDRSLIEEEG PFRNFIQNIT VESGNLNGFF LTRKNGQcIP DATA SEQUENCE LYLTAFKTEE ARQFKLNYYG TNDVYYESSK PNEYAKFIFY NYHDGKVNVV DATA SEQUENCE ANLFGRTPNL SNEIKKRFEE DFMNRGFRRE NILDISEVDH c 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 26 R HA 0.000 nan 4.340 nan 0.000 0.208 26 R C 0.000 176.215 176.300 -0.141 0.000 0.893 26 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 26 R CB 0.000 30.318 30.300 0.030 0.000 0.687 27 H N -0.336 118.501 119.070 -0.389 0.000 2.955 27 H HA 0.510 5.065 4.556 -0.001 0.000 0.290 27 H C -0.836 174.094 175.328 -0.664 0.000 1.047 27 H CA 1.098 56.907 56.048 -0.399 0.000 1.484 27 H CB 0.056 29.643 29.762 -0.291 0.000 1.501 27 H HN 0.529 nan 8.280 nan 0.000 0.521 28 W N 3.377 124.407 121.300 -0.451 0.000 3.031 28 W HA 0.376 5.036 4.660 -0.001 0.000 0.337 28 W C -0.744 175.393 176.519 -0.638 0.000 1.187 28 W CA -0.781 56.351 57.345 -0.354 0.000 1.166 28 W CB 1.471 30.726 29.460 -0.342 0.000 1.437 28 W HN 0.528 nan 8.180 nan 0.000 0.551 29 H N 0.548 119.647 119.070 0.049 0.000 2.717 29 H HA 0.317 4.873 4.556 -0.001 0.000 0.366 29 H C -0.843 174.471 175.328 -0.024 0.000 1.132 29 H CA -0.683 55.342 56.048 -0.038 0.000 1.180 29 H CB 2.311 32.109 29.762 0.061 0.000 1.678 29 H HN 0.118 nan 8.280 nan 0.000 0.537 30 T N 2.658 117.241 114.554 0.049 0.000 2.761 30 T HA 0.143 4.493 4.350 -0.001 0.000 0.296 30 T C 1.386 176.201 174.700 0.193 0.000 0.934 30 T CA -0.218 61.980 62.100 0.165 0.000 1.091 30 T CB 0.799 69.757 68.868 0.150 0.000 0.896 30 T HN 0.312 nan 8.240 nan 0.000 0.515 31 V N 3.756 123.786 119.914 0.195 0.000 2.908 31 V HA 0.201 4.320 4.120 -0.001 0.000 0.240 31 V C 0.381 176.496 176.094 0.035 0.000 1.117 31 V CA 0.334 62.697 62.300 0.105 0.000 1.133 31 V CB 0.580 32.452 31.823 0.082 0.000 0.857 31 V HN 0.617 nan 8.190 nan 0.000 0.478 32 V N 1.171 121.065 119.914 -0.034 0.000 2.888 32 V HA 0.532 4.651 4.120 -0.001 0.000 0.309 32 V C -1.012 175.070 176.094 -0.020 0.000 1.114 32 V CA -0.492 61.779 62.300 -0.049 0.000 0.940 32 V CB 2.477 34.231 31.823 -0.116 0.000 1.021 32 V HN 0.135 nan 8.190 nan 0.000 0.426 33 L N 3.109 124.350 121.223 0.030 0.000 2.381 33 L HA 0.998 5.338 4.340 -0.001 0.000 0.268 33 L C -0.183 176.632 176.870 -0.091 0.000 0.997 33 L CA -0.617 54.222 54.840 -0.001 0.000 0.818 33 L CB 2.187 44.224 42.059 -0.037 0.000 1.310 33 L HN 0.830 nan 8.230 nan 0.000 0.416 34 A N 1.675 124.352 122.820 -0.240 0.000 2.549 34 A HA 0.836 5.155 4.320 -0.001 0.000 0.297 34 A C -1.131 176.085 177.584 -0.614 0.000 1.061 34 A CA -0.451 51.183 52.037 -0.672 0.000 0.690 34 A CB 2.236 20.396 19.000 -1.400 0.000 1.287 34 A HN 0.521 nan 8.150 nan 0.000 0.402 35 S N -0.483 114.911 115.700 -0.510 0.000 2.570 35 S HA 0.544 5.013 4.470 -0.001 0.000 0.270 35 S C 0.995 175.497 174.600 -0.163 0.000 1.149 35 S CA 0.310 58.337 58.200 -0.290 0.000 0.837 35 S CB 1.383 64.435 63.200 -0.247 0.000 1.124 35 S HN 1.767 nan 8.310 nan 0.000 0.465 36 S N 1.225 116.758 115.700 -0.279 0.000 2.453 36 S HA 0.054 4.524 4.470 -0.001 0.000 0.231 36 S C 0.287 174.875 174.600 -0.020 0.000 1.005 36 S CA 0.799 58.831 58.200 -0.280 0.000 0.949 36 S CB -0.274 62.834 63.200 -0.154 0.000 0.774 36 S HN 0.678 nan 8.310 nan 0.000 0.510 37 D N 0.808 121.179 120.400 -0.048 0.000 2.454 37 D HA 0.320 4.959 4.640 -0.001 0.000 0.247 37 D C 0.728 177.008 176.300 -0.033 0.000 1.129 37 D CA -0.639 53.357 54.000 -0.007 0.000 0.877 37 D CB 1.057 41.859 40.800 0.002 0.000 1.082 37 D HN 0.071 nan 8.370 nan 0.000 0.537 38 R N 1.865 122.361 120.500 -0.006 0.000 2.139 38 R HA -0.175 4.164 4.340 -0.001 0.000 0.243 38 R C 1.743 178.025 176.300 -0.029 0.000 1.145 38 R CA 1.932 58.020 56.100 -0.019 0.000 0.976 38 R CB 0.105 30.412 30.300 0.012 0.000 0.866 38 R HN 0.465 nan 8.270 nan 0.000 0.449 39 S N 0.227 115.917 115.700 -0.018 0.000 2.419 39 S HA -0.129 4.340 4.470 -0.001 0.000 0.235 39 S C 1.961 176.528 174.600 -0.055 0.000 1.019 39 S CA 0.981 59.166 58.200 -0.025 0.000 0.982 39 S CB -0.385 62.810 63.200 -0.007 0.000 0.789 39 S HN 0.371 nan 8.310 nan 0.000 0.490 40 L N 0.965 122.149 121.223 -0.065 0.000 2.201 40 L HA 0.087 4.426 4.340 -0.001 0.000 0.212 40 L C 2.245 179.073 176.870 -0.069 0.000 1.105 40 L CA 1.347 56.140 54.840 -0.078 0.000 0.775 40 L CB -0.549 41.455 42.059 -0.091 0.000 0.913 40 L HN 0.547 nan 8.230 nan 0.000 0.440 41 I N -4.669 115.852 120.570 -0.081 0.000 4.082 41 I HA 0.235 4.404 4.170 -0.001 0.000 0.337 41 I C 0.586 176.663 176.117 -0.067 0.000 1.352 41 I CA -0.340 60.908 61.300 -0.088 0.000 1.097 41 I CB 0.082 38.021 38.000 -0.101 0.000 1.048 41 I HN 0.033 nan 8.210 nan 0.000 0.393 42 E N 2.331 122.501 120.200 -0.051 0.000 2.385 42 E HA 0.225 4.575 4.350 -0.001 0.000 0.254 42 E C -0.341 176.243 176.600 -0.026 0.000 1.228 42 E CA -0.665 55.721 56.400 -0.023 0.000 0.956 42 E CB 0.633 30.324 29.700 -0.015 0.000 1.116 42 E HN 0.278 nan 8.360 nan 0.000 0.507 43 E N 1.004 121.204 120.200 -0.000 0.000 2.481 43 E HA -0.141 4.208 4.350 -0.001 0.000 0.263 43 E C -0.241 176.346 176.600 -0.022 0.000 0.992 43 E CA 0.614 57.017 56.400 0.005 0.000 0.938 43 E CB 0.161 29.874 29.700 0.021 0.000 0.933 43 E HN 0.487 nan 8.360 nan 0.000 0.453 44 E N -0.734 119.446 120.200 -0.033 0.000 3.916 44 E HA -0.188 4.161 4.350 -0.001 0.000 0.331 44 E C 0.406 176.947 176.600 -0.097 0.000 0.729 44 E CA 0.523 56.891 56.400 -0.052 0.000 1.222 44 E CB -1.427 28.254 29.700 -0.032 0.000 1.633 44 E HN 0.664 nan 8.360 nan 0.000 0.437 45 G N 0.888 109.620 108.800 -0.113 0.000 2.442 45 G HA2 0.302 4.261 3.960 -0.001 0.000 0.249 45 G HA3 0.302 4.261 3.960 -0.001 0.000 0.249 45 G C -1.662 173.091 174.900 -0.246 0.000 1.263 45 G CA -0.800 44.204 45.100 -0.161 0.000 0.846 45 G HN -0.124 nan 8.290 nan 0.000 0.555 46 P HA -0.070 nan 4.420 nan 0.000 0.219 46 P C 0.811 177.778 177.300 -0.556 0.000 1.146 46 P CA 1.033 63.784 63.100 -0.582 0.000 0.808 46 P CB 0.104 31.065 31.700 -1.233 0.000 0.779 47 F N -1.878 117.853 119.950 -0.365 0.000 2.639 47 F HA 0.231 4.757 4.527 -0.001 0.000 0.302 47 F C 1.275 176.823 175.800 -0.421 0.000 1.097 47 F CA -0.338 57.432 58.000 -0.384 0.000 1.294 47 F CB 0.014 38.786 39.000 -0.380 0.000 1.027 47 F HN -0.326 nan 8.300 nan 0.000 0.550 48 R N 1.950 122.268 120.500 -0.303 0.000 3.657 48 R HA 0.171 4.510 4.340 -0.001 0.000 0.220 48 R C -0.819 175.019 176.300 -0.771 0.000 1.548 48 R CA 0.015 55.852 56.100 -0.439 0.000 1.465 48 R CB -0.628 29.499 30.300 -0.288 0.000 1.330 48 R HN 0.079 nan 8.270 nan 0.000 0.707 49 N N 2.354 120.572 118.700 -0.803 0.000 2.314 49 N HA 0.273 5.013 4.740 -0.001 0.000 0.304 49 N C -1.336 173.720 175.510 -0.757 0.000 1.073 49 N CA -0.378 52.182 53.050 -0.817 0.000 0.822 49 N CB 1.479 39.522 38.487 -0.741 0.000 1.280 49 N HN 0.121 nan 8.380 nan 0.000 0.489 50 F N 1.248 121.161 119.950 -0.061 0.000 2.375 50 F HA 0.398 4.924 4.527 -0.001 0.000 0.361 50 F C 0.742 176.403 175.800 -0.231 0.000 1.117 50 F CA -0.975 56.941 58.000 -0.140 0.000 1.037 50 F CB 0.640 39.532 39.000 -0.180 0.000 1.192 50 F HN 0.293 nan 8.300 nan 0.000 0.452 51 I N 3.471 123.865 120.570 -0.294 0.000 2.754 51 I HA 0.028 4.198 4.170 -0.001 0.000 0.285 51 I C 0.859 176.544 176.117 -0.720 0.000 1.166 51 I CA 0.770 61.539 61.300 -0.885 0.000 1.417 51 I CB 0.693 37.861 38.000 -1.387 0.000 1.382 51 I HN 0.612 nan 8.210 nan 0.000 0.588 52 Q N 4.174 123.491 119.800 -0.806 0.000 2.532 52 Q HA 0.254 4.594 4.340 -0.001 0.000 0.247 52 Q C -0.522 175.196 176.000 -0.470 0.000 0.872 52 Q CA 0.393 55.802 55.803 -0.656 0.000 0.963 52 Q CB 0.133 28.415 28.738 -0.761 0.000 1.159 52 Q HN 0.892 nan 8.270 nan 0.000 0.598 53 N N -0.732 117.766 118.700 -0.338 0.000 2.859 53 N HA 0.491 5.230 4.740 -0.001 0.000 0.250 53 N C -1.456 174.007 175.510 -0.077 0.000 1.341 53 N CA -0.521 52.463 53.050 -0.110 0.000 0.881 53 N CB 1.034 39.517 38.487 -0.007 0.000 1.516 53 N HN -0.087 nan 8.380 nan 0.000 0.503 54 I N 0.086 120.702 120.570 0.077 0.000 2.499 54 I HA 0.500 4.669 4.170 -0.001 0.000 0.288 54 I C -0.761 175.395 176.117 0.064 0.000 1.048 54 I CA -0.659 60.660 61.300 0.031 0.000 1.062 54 I CB 2.287 40.317 38.000 0.049 0.000 1.238 54 I HN 0.677 nan 8.210 nan 0.000 0.426 55 T N 5.789 120.353 114.554 0.017 0.000 2.824 55 T HA 0.553 4.902 4.350 -0.001 0.000 0.282 55 T C -0.819 173.879 174.700 -0.003 0.000 0.993 55 T CA -0.422 61.690 62.100 0.020 0.000 0.967 55 T CB 1.247 70.124 68.868 0.016 0.000 0.960 55 T HN 0.211 nan 8.240 nan 0.000 0.441 56 V N 5.596 125.516 119.914 0.010 0.000 2.461 56 V HA 0.487 4.606 4.120 -0.001 0.000 0.275 56 V C 0.285 176.386 176.094 0.010 0.000 1.047 56 V CA -0.348 61.956 62.300 0.006 0.000 0.955 56 V CB 1.196 33.035 31.823 0.027 0.000 0.988 56 V HN 0.905 nan 8.190 nan 0.000 0.471 57 E N 3.130 123.333 120.200 0.004 0.000 2.265 57 E HA 0.375 4.724 4.350 -0.001 0.000 0.262 57 E C -0.049 176.568 176.600 0.028 0.000 0.889 57 E CA -0.330 56.076 56.400 0.011 0.000 0.789 57 E CB 1.442 31.140 29.700 -0.003 0.000 1.221 57 E HN 0.701 nan 8.360 nan 0.000 0.414 58 S N 2.877 118.601 115.700 0.041 0.000 3.587 58 S HA -0.250 4.219 4.470 -0.001 0.000 0.337 58 S C 0.981 175.627 174.600 0.075 0.000 1.119 58 S CA 1.149 59.383 58.200 0.057 0.000 0.976 58 S CB -1.602 61.639 63.200 0.067 0.000 0.922 58 S HN 1.219 nan 8.310 nan 0.000 0.503 59 G N -0.038 108.809 108.800 0.077 0.000 2.199 59 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.254 59 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.254 59 G C -0.149 174.856 174.900 0.175 0.000 0.982 59 G CA 0.203 45.371 45.100 0.114 0.000 0.632 59 G HN 0.625 nan 8.290 nan 0.000 0.529 60 N N 0.114 118.876 118.700 0.103 0.000 2.495 60 N HA 0.604 5.344 4.740 -0.001 0.000 0.280 60 N C 0.096 175.577 175.510 -0.047 0.000 1.168 60 N CA -0.229 52.847 53.050 0.044 0.000 0.978 60 N CB 1.042 39.445 38.487 -0.140 0.000 1.191 60 N HN 0.250 nan 8.380 nan 0.000 0.497 61 L N 1.906 123.028 121.223 -0.168 0.000 2.276 61 L HA 0.340 4.680 4.340 -0.001 0.000 0.286 61 L C -0.260 176.491 176.870 -0.198 0.000 1.024 61 L CA -0.742 53.959 54.840 -0.230 0.000 0.826 61 L CB 0.565 42.355 42.059 -0.449 0.000 1.211 61 L HN 0.194 nan 8.230 nan 0.000 0.422 62 N N 3.127 121.754 118.700 -0.121 0.000 2.462 62 N HA 0.327 5.066 4.740 -0.001 0.000 0.242 62 N C 0.072 175.563 175.510 -0.031 0.000 1.010 62 N CA -0.093 52.919 53.050 -0.064 0.000 0.939 62 N CB 2.095 40.566 38.487 -0.026 0.000 1.127 62 N HN 0.721 nan 8.380 nan 0.000 0.509 63 G N 0.917 109.713 108.800 -0.007 0.000 2.371 63 G HA2 0.488 4.448 3.960 -0.001 0.000 0.326 63 G HA3 0.488 4.448 3.960 -0.001 0.000 0.326 63 G C -1.218 173.677 174.900 -0.008 0.000 1.127 63 G CA -0.352 44.688 45.100 -0.100 0.000 0.885 63 G HN 0.372 nan 8.290 nan 0.000 0.477 64 F N 3.076 122.775 119.950 -0.419 0.000 2.427 64 F HA 0.788 5.315 4.527 -0.001 0.000 0.348 64 F C -1.572 173.860 175.800 -0.614 0.000 1.125 64 F CA -2.523 55.194 58.000 -0.471 0.000 0.989 64 F CB 0.809 39.596 39.000 -0.355 0.000 1.165 64 F HN 0.276 nan 8.300 nan 0.000 0.442 65 F N 4.977 124.494 119.950 -0.722 0.000 2.618 65 F HA 0.714 5.240 4.527 -0.001 0.000 0.332 65 F C -0.812 174.549 175.800 -0.731 0.000 1.061 65 F CA -1.059 56.510 58.000 -0.718 0.000 0.974 65 F CB 1.682 40.387 39.000 -0.491 0.000 1.310 65 F HN 0.228 nan 8.300 nan 0.000 0.491 66 L N 0.615 121.693 121.223 -0.241 0.000 2.354 66 L HA 0.723 5.063 4.340 -0.001 0.000 0.269 66 L C -0.481 176.391 176.870 0.003 0.000 1.005 66 L CA -0.524 54.248 54.840 -0.113 0.000 0.819 66 L CB 2.394 44.428 42.059 -0.043 0.000 1.311 66 L HN 0.626 nan 8.230 nan 0.000 0.423 67 T N 1.645 116.201 114.554 0.003 0.000 2.900 67 T HA 0.397 4.747 4.350 -0.001 0.000 0.303 67 T C -1.063 173.671 174.700 0.058 0.000 1.142 67 T CA -0.624 61.456 62.100 -0.034 0.000 1.007 67 T CB 1.908 70.688 68.868 -0.146 0.000 1.156 67 T HN 0.602 nan 8.240 nan 0.000 0.490 68 R N 2.731 123.285 120.500 0.090 0.000 2.297 68 R HA 0.612 4.951 4.340 -0.001 0.000 0.308 68 R C -0.946 175.374 176.300 0.034 0.000 1.029 68 R CA -0.445 55.706 56.100 0.086 0.000 0.929 68 R CB 0.453 30.830 30.300 0.129 0.000 1.046 68 R HN 0.547 nan 8.270 nan 0.000 0.461 69 K N 2.928 123.346 120.400 0.030 0.000 2.565 69 K HA 0.098 4.417 4.320 -0.001 0.000 0.251 69 K C -0.779 175.833 176.600 0.020 0.000 0.956 69 K CA -0.608 55.689 56.287 0.017 0.000 0.809 69 K CB 1.660 34.166 32.500 0.012 0.000 1.267 69 K HN 0.902 nan 8.250 nan 0.000 0.438 70 N N 1.447 120.157 118.700 0.016 0.000 2.693 70 N HA -0.302 4.438 4.740 -0.001 0.000 0.249 70 N C 0.551 176.071 175.510 0.017 0.000 1.119 70 N CA 0.845 53.905 53.050 0.016 0.000 0.717 70 N CB -0.395 38.101 38.487 0.015 0.000 1.071 70 N HN 1.081 nan 8.380 nan 0.000 0.555 71 G N -1.535 107.278 108.800 0.020 0.000 2.234 71 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.235 71 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.235 71 G C -0.157 174.756 174.900 0.022 0.000 0.997 71 G CA 0.588 45.700 45.100 0.020 0.000 0.623 71 G HN 0.519 nan 8.290 nan 0.000 0.514 72 Q N -0.630 119.185 119.800 0.026 0.000 2.297 72 Q HA 0.574 4.913 4.340 -0.001 0.000 0.268 72 Q C -0.436 175.587 176.000 0.040 0.000 1.045 72 Q CA -0.592 55.228 55.803 0.029 0.000 0.861 72 Q CB 2.111 30.866 28.738 0.028 0.000 1.344 72 Q HN 0.285 nan 8.270 nan 0.000 0.452 73 c N 3.169 121.794 118.600 0.042 0.000 2.322 73 c HA 0.397 4.966 4.570 -0.001 0.000 0.343 73 c C 0.477 174.601 174.090 0.057 0.000 1.190 73 c CA -0.687 55.675 56.329 0.054 0.000 1.704 73 c CB -1.920 40.617 42.510 0.045 0.000 2.293 73 c HN 0.563 nan 8.230 nan 0.000 0.523 74 I N 2.157 122.759 120.570 0.054 0.000 2.392 74 I HA 0.565 4.734 4.170 -0.001 0.000 0.295 74 I C -2.750 173.406 176.117 0.065 0.000 0.985 74 I CA -2.462 58.877 61.300 0.064 0.000 1.221 74 I CB 0.944 38.976 38.000 0.054 0.000 1.366 74 I HN 0.243 nan 8.210 nan 0.000 0.467 75 P HA 0.237 nan 4.420 nan 0.000 0.271 75 P C -1.118 176.225 177.300 0.072 0.000 1.218 75 P CA -0.179 63.019 63.100 0.164 0.000 0.780 75 P CB 0.737 32.642 31.700 0.342 0.000 0.901 76 L N 4.415 125.602 121.223 -0.060 0.000 2.441 76 L HA 0.457 4.796 4.340 -0.001 0.000 0.270 76 L C -1.869 174.959 176.870 -0.070 0.000 0.973 76 L CA -0.608 54.208 54.840 -0.041 0.000 0.842 76 L CB 0.721 42.695 42.059 -0.141 0.000 1.239 76 L HN 0.234 nan 8.230 nan 0.000 0.406 77 Y N 5.578 125.974 120.300 0.161 0.000 2.335 77 Y HA 0.745 5.295 4.550 -0.001 0.000 0.338 77 Y C -0.323 175.630 175.900 0.088 0.000 0.977 77 Y CA -0.477 57.721 58.100 0.165 0.000 1.114 77 Y CB 1.634 40.156 38.460 0.103 0.000 1.182 77 Y HN 0.461 nan 8.280 nan 0.000 0.463 78 L N 1.856 123.209 121.223 0.216 0.000 2.327 78 L HA 0.752 5.091 4.340 -0.001 0.000 0.258 78 L C -0.691 176.222 176.870 0.072 0.000 1.024 78 L CA -0.881 54.025 54.840 0.109 0.000 0.825 78 L CB 2.811 44.855 42.059 -0.024 0.000 1.386 78 L HN 0.459 nan 8.230 nan 0.000 0.417 79 T N 1.050 115.607 114.554 0.005 0.000 2.881 79 T HA 0.574 4.924 4.350 -0.001 0.000 0.291 79 T C -0.597 173.957 174.700 -0.242 0.000 0.990 79 T CA -0.461 61.510 62.100 -0.214 0.000 0.976 79 T CB 1.665 70.258 68.868 -0.457 0.000 0.970 79 T HN 0.607 nan 8.240 nan 0.000 0.438 80 A N 3.740 126.430 122.820 -0.218 0.000 2.260 80 A HA 0.731 5.050 4.320 -0.001 0.000 0.312 80 A C -0.469 177.102 177.584 -0.022 0.000 1.321 80 A CA -0.469 51.542 52.037 -0.043 0.000 0.928 80 A CB -0.286 18.621 19.000 -0.155 0.000 1.158 80 A HN 0.717 nan 8.150 nan 0.000 0.542 81 F N 2.179 122.261 119.950 0.221 0.000 2.399 81 F HA 0.313 4.840 4.527 -0.001 0.000 0.342 81 F C 1.286 177.252 175.800 0.277 0.000 1.106 81 F CA -0.192 57.941 58.000 0.222 0.000 1.196 81 F CB 1.151 40.232 39.000 0.135 0.000 1.163 81 F HN 0.648 nan 8.300 nan 0.000 0.547 82 K N 0.488 121.112 120.400 0.373 0.000 2.276 82 K HA 0.442 4.762 4.320 -0.001 0.000 0.259 82 K C -0.044 176.571 176.600 0.025 0.000 1.001 82 K CA -0.467 55.871 56.287 0.085 0.000 0.927 82 K CB 0.587 33.124 32.500 0.061 0.000 0.969 82 K HN 0.748 nan 8.250 nan 0.000 0.490 83 T N -1.328 113.151 114.554 -0.126 0.000 2.773 83 T HA 0.231 4.580 4.350 -0.001 0.000 0.278 83 T C 0.444 175.101 174.700 -0.072 0.000 1.011 83 T CA -0.824 61.235 62.100 -0.068 0.000 1.014 83 T CB 1.241 70.058 68.868 -0.085 0.000 1.293 83 T HN 0.579 nan 8.240 nan 0.000 0.554 84 E N -0.150 120.026 120.200 -0.040 0.000 2.418 84 E HA 0.143 4.493 4.350 -0.001 0.000 0.197 84 E C 0.096 176.675 176.600 -0.036 0.000 1.026 84 E CA 0.503 56.887 56.400 -0.027 0.000 0.862 84 E CB -0.037 29.657 29.700 -0.010 0.000 0.799 84 E HN 0.572 nan 8.360 nan 0.000 0.518 85 E N 0.208 120.373 120.200 -0.058 0.000 2.166 85 E HA 0.492 4.841 4.350 -0.001 0.000 0.275 85 E C -0.885 175.653 176.600 -0.103 0.000 0.941 85 E CA -0.571 55.801 56.400 -0.046 0.000 0.784 85 E CB 1.069 30.767 29.700 -0.005 0.000 1.115 85 E HN 0.164 nan 8.360 nan 0.000 0.399 86 A N 4.070 126.856 122.820 -0.057 0.000 2.483 86 A HA 0.228 4.547 4.320 -0.001 0.000 0.238 86 A C 0.695 178.244 177.584 -0.059 0.000 1.070 86 A CA 0.761 52.759 52.037 -0.065 0.000 0.770 86 A CB -0.080 18.921 19.000 0.002 0.000 1.008 86 A HN 0.980 nan 8.150 nan 0.000 0.497 87 R N -0.369 120.080 120.500 -0.084 0.000 4.016 87 R HA -0.246 4.094 4.340 -0.001 0.000 0.385 87 R C -0.074 176.219 176.300 -0.011 0.000 1.158 87 R CA 2.012 58.172 56.100 0.100 0.000 1.117 87 R CB -2.086 28.368 30.300 0.258 0.000 1.635 87 R HN 0.848 nan 8.270 nan 0.000 0.560 88 Q N 0.324 119.894 119.800 -0.384 0.000 2.316 88 Q HA 0.663 5.002 4.340 -0.001 0.000 0.264 88 Q C -1.275 174.318 176.000 -0.678 0.000 0.987 88 Q CA -0.804 54.758 55.803 -0.401 0.000 0.852 88 Q CB 0.932 29.493 28.738 -0.297 0.000 1.287 88 Q HN 0.171 nan 8.270 nan 0.000 0.448 89 F N 1.279 121.154 119.950 -0.125 0.000 2.640 89 F HA 0.572 5.099 4.527 -0.001 0.000 0.324 89 F C -0.507 175.291 175.800 -0.004 0.000 1.077 89 F CA -1.050 56.938 58.000 -0.021 0.000 0.965 89 F CB 1.610 40.614 39.000 0.007 0.000 1.351 89 F HN 0.333 nan 8.300 nan 0.000 0.487 90 K N 1.328 121.913 120.400 0.308 0.000 2.324 90 K HA 0.766 5.085 4.320 -0.001 0.000 0.253 90 K C -2.087 174.724 176.600 0.352 0.000 0.932 90 K CA -0.535 55.913 56.287 0.269 0.000 0.799 90 K CB 1.754 34.383 32.500 0.216 0.000 1.154 90 K HN 0.575 nan 8.250 nan 0.000 0.425 91 L N 3.249 124.673 121.223 0.334 0.000 2.436 91 L HA 0.568 4.908 4.340 -0.001 0.000 0.268 91 L C -1.560 175.522 176.870 0.353 0.000 0.974 91 L CA -0.401 54.657 54.840 0.362 0.000 0.826 91 L CB 2.005 44.291 42.059 0.377 0.000 1.291 91 L HN 0.699 nan 8.230 nan 0.000 0.406 92 N N 3.743 122.639 118.700 0.327 0.000 2.462 92 N HA 0.459 5.198 4.740 -0.001 0.000 0.242 92 N C -1.993 173.709 175.510 0.321 0.000 1.010 92 N CA 0.028 53.244 53.050 0.276 0.000 0.939 92 N CB 0.331 38.943 38.487 0.209 0.000 1.127 92 N HN 0.576 nan 8.380 nan 0.000 0.509 93 Y N 4.230 124.619 120.300 0.147 0.000 2.357 93 Y HA 0.193 4.742 4.550 -0.001 0.000 0.319 93 Y C -1.222 174.760 175.900 0.137 0.000 1.225 93 Y CA -0.970 57.169 58.100 0.065 0.000 1.095 93 Y CB 0.048 38.472 38.460 -0.060 0.000 1.302 93 Y HN 0.510 nan 8.280 nan 0.000 0.429 94 Y N 4.947 124.840 120.300 -0.679 0.000 3.108 94 Y HA -0.019 4.531 4.550 -0.001 0.000 0.208 94 Y C 0.594 176.524 175.900 0.051 0.000 1.245 94 Y CA 2.444 60.266 58.100 -0.463 0.000 1.171 94 Y CB -0.932 37.099 38.460 -0.715 0.000 1.331 94 Y HN 1.660 nan 8.280 nan 0.000 0.534 95 G N -0.422 108.417 108.800 0.065 0.000 2.516 95 G HA2 0.133 4.092 3.960 -0.001 0.000 0.220 95 G HA3 0.133 4.092 3.960 -0.001 0.000 0.220 95 G C -0.140 174.888 174.900 0.214 0.000 1.165 95 G CA -0.005 45.181 45.100 0.144 0.000 1.013 95 G HN 1.451 nan 8.290 nan 0.000 0.590 96 T N -1.000 113.737 114.554 0.306 0.000 2.924 96 T HA 0.750 5.099 4.350 -0.001 0.000 0.291 96 T C -0.659 174.342 174.700 0.502 0.000 1.045 96 T CA -0.544 61.773 62.100 0.362 0.000 1.015 96 T CB 2.149 71.196 68.868 0.298 0.000 1.103 96 T HN 0.934 nan 8.240 nan 0.000 0.496 97 N N 1.532 120.514 118.700 0.471 0.000 2.287 97 N HA 0.285 5.025 4.740 -0.001 0.000 0.289 97 N C -1.921 173.829 175.510 0.401 0.000 1.066 97 N CA -0.656 52.672 53.050 0.462 0.000 0.841 97 N CB 2.452 41.279 38.487 0.566 0.000 1.599 97 N HN 0.644 nan 8.380 nan 0.000 0.476 98 D N 1.474 122.115 120.400 0.401 0.000 2.329 98 D HA 0.299 4.939 4.640 -0.001 0.000 0.232 98 D C -0.387 175.973 176.300 0.100 0.000 1.088 98 D CA -0.105 54.052 54.000 0.260 0.000 0.835 98 D CB 2.034 43.078 40.800 0.408 0.000 1.078 98 D HN 0.081 nan 8.370 nan 0.000 0.495 99 V N 3.710 123.562 119.914 -0.103 0.000 2.435 99 V HA 0.342 4.461 4.120 -0.001 0.000 0.290 99 V C -0.718 175.264 176.094 -0.187 0.000 1.030 99 V CA -0.716 61.449 62.300 -0.225 0.000 0.881 99 V CB 0.876 32.521 31.823 -0.296 0.000 0.983 99 V HN 0.357 nan 8.190 nan 0.000 0.445 100 Y N 3.652 124.014 120.300 0.104 0.000 2.376 100 Y HA 0.535 5.084 4.550 -0.001 0.000 0.340 100 Y C -0.448 175.521 175.900 0.116 0.000 0.965 100 Y CA -0.709 57.491 58.100 0.167 0.000 1.078 100 Y CB 1.726 40.264 38.460 0.129 0.000 1.193 100 Y HN 0.676 nan 8.280 nan 0.000 0.452 101 Y N 2.854 123.237 120.300 0.139 0.000 2.361 101 Y HA 0.631 5.180 4.550 -0.001 0.000 0.332 101 Y C -0.758 175.050 175.900 -0.154 0.000 1.101 101 Y CA -0.908 57.043 58.100 -0.248 0.000 1.137 101 Y CB 1.057 39.397 38.460 -0.201 0.000 1.207 101 Y HN 0.670 nan 8.280 nan 0.000 0.463 102 E N 2.854 122.416 120.200 -1.064 0.000 2.366 102 E HA 0.547 4.896 4.350 -0.001 0.000 0.278 102 E C -1.701 174.333 176.600 -0.944 0.000 0.923 102 E CA -1.050 54.866 56.400 -0.807 0.000 0.761 102 E CB 2.192 31.709 29.700 -0.304 0.000 1.231 102 E HN 0.468 nan 8.360 nan 0.000 0.443 103 S N 0.329 115.626 115.700 -0.672 0.000 2.581 103 S HA 0.084 4.553 4.470 -0.001 0.000 0.306 103 S C -0.077 174.320 174.600 -0.338 0.000 1.080 103 S CA -0.106 57.720 58.200 -0.624 0.000 0.925 103 S CB 0.735 63.443 63.200 -0.820 0.000 1.128 103 S HN 0.566 nan 8.310 nan 0.000 0.451 104 S N 3.202 118.817 115.700 -0.142 0.000 2.501 104 S HA 0.293 4.762 4.470 -0.001 0.000 0.220 104 S C 0.367 174.957 174.600 -0.016 0.000 0.997 104 S CA 0.089 58.286 58.200 -0.004 0.000 0.919 104 S CB -0.081 63.193 63.200 0.123 0.000 0.778 104 S HN 0.493 nan 8.310 nan 0.000 0.523 105 K N 1.971 122.285 120.400 -0.143 0.000 2.920 105 K HA 0.317 4.636 4.320 -0.001 0.000 0.175 105 K C -2.482 174.016 176.600 -0.169 0.000 1.099 105 K CA -1.975 54.280 56.287 -0.053 0.000 0.939 105 K CB 1.466 34.059 32.500 0.155 0.000 1.148 105 K HN 0.109 nan 8.250 nan 0.000 0.613 106 P HA -0.198 nan 4.420 nan 0.000 0.218 106 P C 0.676 178.086 177.300 0.184 0.000 1.146 106 P CA 1.385 64.511 63.100 0.045 0.000 0.820 106 P CB 0.481 32.245 31.700 0.107 0.000 0.778 107 N N -0.891 117.889 118.700 0.133 0.000 2.280 107 N HA -0.011 4.728 4.740 -0.001 0.000 0.192 107 N C 1.496 177.095 175.510 0.148 0.000 1.109 107 N CA 0.250 53.382 53.050 0.136 0.000 0.855 107 N CB 0.174 38.703 38.487 0.070 0.000 0.974 107 N HN 0.136 nan 8.380 nan 0.000 0.482 108 E N -1.500 118.822 120.200 0.202 0.000 2.290 108 E HA 0.072 4.421 4.350 -0.001 0.000 0.199 108 E C -0.544 176.338 176.600 0.470 0.000 0.912 108 E CA 0.301 56.862 56.400 0.268 0.000 0.924 108 E CB 0.598 30.461 29.700 0.271 0.000 0.901 108 E HN 0.411 nan 8.360 nan 0.000 0.487 109 Y N -1.241 119.276 120.300 0.362 0.000 2.670 109 Y HA 0.722 5.272 4.550 -0.001 0.000 0.334 109 Y C -1.753 174.253 175.900 0.177 0.000 1.185 109 Y CA -1.564 56.748 58.100 0.352 0.000 1.053 109 Y CB 1.065 39.615 38.460 0.150 0.000 1.298 109 Y HN -0.165 nan 8.280 nan 0.000 0.459 110 A N 2.407 125.258 122.820 0.051 0.000 2.422 110 A HA 0.692 5.011 4.320 -0.001 0.000 0.302 110 A C -1.717 175.735 177.584 -0.219 0.000 1.041 110 A CA -0.985 50.895 52.037 -0.262 0.000 0.708 110 A CB 1.850 20.540 19.000 -0.516 0.000 1.257 110 A HN 0.777 nan 8.150 nan 0.000 0.414 111 K N 2.111 122.287 120.400 -0.372 0.000 2.323 111 K HA 0.693 5.013 4.320 -0.001 0.000 0.259 111 K C -2.023 174.280 176.600 -0.496 0.000 0.947 111 K CA -0.346 55.780 56.287 -0.269 0.000 0.819 111 K CB 0.861 33.357 32.500 -0.006 0.000 1.109 111 K HN 0.527 nan 8.250 nan 0.000 0.429 112 F N 4.848 124.670 119.950 -0.213 0.000 2.518 112 F HA 0.429 4.955 4.527 -0.001 0.000 0.323 112 F C -0.224 175.535 175.800 -0.069 0.000 1.129 112 F CA -1.034 56.870 58.000 -0.161 0.000 0.920 112 F CB 1.376 40.234 39.000 -0.237 0.000 1.160 112 F HN 0.233 nan 8.300 nan 0.000 0.440 113 I N 4.283 124.890 120.570 0.061 0.000 2.339 113 I HA 0.293 4.462 4.170 -0.001 0.000 0.290 113 I C -0.708 175.313 176.117 -0.160 0.000 0.994 113 I CA -1.008 60.278 61.300 -0.024 0.000 1.191 113 I CB 0.841 38.801 38.000 -0.067 0.000 1.343 113 I HN 0.391 nan 8.210 nan 0.000 0.458 114 F N 5.950 125.775 119.950 -0.209 0.000 2.411 114 F HA 0.391 4.917 4.527 -0.001 0.000 0.352 114 F C -0.265 175.299 175.800 -0.394 0.000 1.123 114 F CA -0.527 57.367 58.000 -0.176 0.000 1.044 114 F CB 1.177 40.089 39.000 -0.148 0.000 1.135 114 F HN 0.261 nan 8.300 nan 0.000 0.461 115 Y N 3.158 123.530 120.300 0.120 0.000 2.417 115 Y HA 0.185 4.734 4.550 -0.001 0.000 0.336 115 Y C 0.308 176.015 175.900 -0.321 0.000 0.961 115 Y CA -0.636 57.407 58.100 -0.096 0.000 1.215 115 Y CB 0.706 39.152 38.460 -0.023 0.000 1.120 115 Y HN 0.515 nan 8.280 nan 0.000 0.499 116 N N 3.576 122.158 118.700 -0.196 0.000 2.438 116 N HA 0.193 4.932 4.740 -0.001 0.000 0.282 116 N C -1.782 173.578 175.510 -0.250 0.000 1.037 116 N CA -0.358 52.628 53.050 -0.107 0.000 0.942 116 N CB 0.767 39.292 38.487 0.063 0.000 1.136 116 N HN 0.512 nan 8.380 nan 0.000 0.481 117 Y N 1.879 122.332 120.300 0.256 0.000 2.345 117 Y HA 0.263 4.813 4.550 -0.001 0.000 0.331 117 Y C -0.398 175.605 175.900 0.172 0.000 0.959 117 Y CA -0.930 57.280 58.100 0.185 0.000 1.204 117 Y CB 0.840 39.383 38.460 0.138 0.000 1.135 117 Y HN 0.582 nan 8.280 nan 0.000 0.477 118 H N 2.807 121.954 119.070 0.128 0.000 2.744 118 H HA 0.331 4.887 4.556 -0.001 0.000 0.339 118 H C -0.712 174.600 175.328 -0.028 0.000 1.004 118 H CA -1.077 54.944 56.048 -0.044 0.000 1.257 118 H CB 0.892 30.524 29.762 -0.217 0.000 1.552 118 H HN 0.621 nan 8.280 nan 0.000 0.522 119 D N 4.149 124.284 120.400 -0.441 0.000 2.708 119 D HA -0.168 4.472 4.640 -0.001 0.000 0.236 119 D C 1.227 177.479 176.300 -0.080 0.000 1.146 119 D CA 1.941 55.768 54.000 -0.288 0.000 0.662 119 D CB -1.357 39.250 40.800 -0.322 0.000 1.059 119 D HN 1.129 nan 8.370 nan 0.000 0.428 120 G N -0.508 108.283 108.800 -0.014 0.000 2.189 120 G HA2 -0.394 3.566 3.960 -0.001 0.000 0.267 120 G HA3 -0.394 3.566 3.960 -0.001 0.000 0.267 120 G C 0.327 175.282 174.900 0.092 0.000 0.975 120 G CA 0.813 45.938 45.100 0.042 0.000 0.644 120 G HN 0.658 nan 8.290 nan 0.000 0.537 121 K N 0.359 120.827 120.400 0.113 0.000 2.159 121 K HA 0.632 4.951 4.320 -0.001 0.000 0.266 121 K C -0.196 176.510 176.600 0.176 0.000 0.975 121 K CA -0.695 55.675 56.287 0.137 0.000 0.865 121 K CB 1.597 34.177 32.500 0.134 0.000 1.087 121 K HN 0.025 nan 8.250 nan 0.000 0.446 122 V N 3.600 123.609 119.914 0.157 0.000 2.483 122 V HA 0.384 4.503 4.120 -0.001 0.000 0.295 122 V C -0.616 175.530 176.094 0.086 0.000 1.035 122 V CA -0.818 61.553 62.300 0.120 0.000 0.896 122 V CB 1.425 33.344 31.823 0.160 0.000 0.986 122 V HN 0.901 nan 8.190 nan 0.000 0.447 123 N N 1.424 120.140 118.700 0.026 0.000 2.416 123 N HA 0.671 5.411 4.740 -0.001 0.000 0.276 123 N C -1.624 173.848 175.510 -0.063 0.000 1.261 123 N CA -0.509 52.539 53.050 -0.004 0.000 0.790 123 N CB 2.673 41.135 38.487 -0.042 0.000 1.554 123 N HN 0.507 nan 8.380 nan 0.000 0.481 124 V N 1.822 121.675 119.914 -0.101 0.000 2.459 124 V HA 0.678 4.798 4.120 -0.001 0.000 0.295 124 V C -1.271 174.647 176.094 -0.294 0.000 1.029 124 V CA -0.322 61.856 62.300 -0.204 0.000 0.874 124 V CB 1.379 33.130 31.823 -0.119 0.000 0.985 124 V HN 0.395 nan 8.190 nan 0.000 0.438 125 V N 6.623 126.335 119.914 -0.336 0.000 2.483 125 V HA 0.794 4.914 4.120 -0.001 0.000 0.297 125 V C 0.220 176.236 176.094 -0.130 0.000 1.027 125 V CA -0.255 61.839 62.300 -0.344 0.000 0.855 125 V CB 1.505 32.923 31.823 -0.675 0.000 0.995 125 V HN 1.098 nan 8.190 nan 0.000 0.424 126 A N 4.947 127.696 122.820 -0.117 0.000 2.317 126 A HA 0.773 5.093 4.320 -0.001 0.000 0.327 126 A C -0.283 177.419 177.584 0.195 0.000 1.178 126 A CA -0.678 51.396 52.037 0.062 0.000 0.817 126 A CB 0.650 19.620 19.000 -0.050 0.000 1.189 126 A HN 0.799 nan 8.150 nan 0.000 0.489 127 N N 1.468 120.285 118.700 0.195 0.000 2.314 127 N HA 0.451 5.190 4.740 -0.001 0.000 0.294 127 N C -1.858 173.475 175.510 -0.296 0.000 1.029 127 N CA -0.500 52.545 53.050 -0.009 0.000 0.845 127 N CB 2.391 40.834 38.487 -0.073 0.000 1.321 127 N HN 0.495 nan 8.380 nan 0.000 0.481 128 L N 3.514 124.466 121.223 -0.452 0.000 2.319 128 L HA 0.561 4.901 4.340 -0.001 0.000 0.281 128 L C -1.418 175.462 176.870 0.017 0.000 1.005 128 L CA -0.356 54.146 54.840 -0.564 0.000 0.828 128 L CB 0.296 41.631 42.059 -1.206 0.000 1.227 128 L HN 0.435 nan 8.230 nan 0.000 0.415 129 F N 3.168 123.110 119.950 -0.014 0.000 2.450 129 F HA 0.756 5.282 4.527 -0.001 0.000 0.332 129 F C 0.980 176.973 175.800 0.321 0.000 1.093 129 F CA -0.920 57.147 58.000 0.111 0.000 1.003 129 F CB 2.181 41.149 39.000 -0.054 0.000 1.151 129 F HN 0.600 nan 8.300 nan 0.000 0.474 130 G N 1.462 110.650 108.800 0.646 0.000 2.569 130 G HA2 0.351 4.310 3.960 -0.001 0.000 0.300 130 G HA3 0.351 4.310 3.960 -0.001 0.000 0.300 130 G C 0.151 175.400 174.900 0.582 0.000 1.269 130 G CA -0.645 44.806 45.100 0.584 0.000 0.959 130 G HN 0.471 nan 8.290 nan 0.000 0.478 131 R N -0.806 119.883 120.500 0.314 0.000 2.189 131 R HA 0.053 4.393 4.340 -0.001 0.000 0.218 131 R C 1.412 177.879 176.300 0.278 0.000 1.074 131 R CA 1.185 57.338 56.100 0.088 0.000 0.991 131 R CB -0.482 29.788 30.300 -0.051 0.000 0.883 131 R HN 0.714 nan 8.270 nan 0.000 0.457 132 T N -4.006 110.662 114.554 0.191 0.000 2.858 132 T HA 0.388 4.737 4.350 -0.001 0.000 0.285 132 T C -2.340 172.203 174.700 -0.263 0.000 1.052 132 T CA -1.955 60.126 62.100 -0.033 0.000 1.009 132 T CB 2.466 71.305 68.868 -0.049 0.000 1.241 132 T HN -0.293 nan 8.240 nan 0.000 0.542 133 P HA 0.049 nan 4.420 nan 0.000 0.223 133 P C 0.152 177.409 177.300 -0.071 0.000 1.144 133 P CA 0.997 63.887 63.100 -0.350 0.000 0.783 133 P CB 0.096 31.607 31.700 -0.314 0.000 0.771 134 N N -1.516 117.158 118.700 -0.043 0.000 2.509 134 N HA 0.492 5.231 4.740 -0.001 0.000 0.280 134 N C -1.351 174.179 175.510 0.033 0.000 1.306 134 N CA -0.651 52.402 53.050 0.006 0.000 0.782 134 N CB 1.227 39.709 38.487 -0.009 0.000 1.493 134 N HN -0.229 nan 8.380 nan 0.000 0.498 135 L N 0.227 121.468 121.223 0.030 0.000 2.350 135 L HA 0.456 4.795 4.340 -0.001 0.000 0.260 135 L C 0.332 177.209 176.870 0.012 0.000 1.015 135 L CA -0.962 53.898 54.840 0.033 0.000 0.821 135 L CB 1.944 44.014 42.059 0.020 0.000 1.370 135 L HN 0.706 nan 8.230 nan 0.000 0.416 136 S N -0.041 115.667 115.700 0.014 0.000 2.558 136 S HA 0.005 4.474 4.470 -0.001 0.000 0.287 136 S C 0.756 175.354 174.600 -0.004 0.000 1.321 136 S CA -0.337 57.867 58.200 0.007 0.000 1.048 136 S CB 0.453 63.661 63.200 0.013 0.000 0.844 136 S HN 0.659 nan 8.310 nan 0.000 0.512 137 N N 1.704 120.406 118.700 0.003 0.000 2.223 137 N HA -0.143 4.596 4.740 -0.001 0.000 0.185 137 N C 1.628 177.139 175.510 0.002 0.000 1.016 137 N CA 1.494 54.547 53.050 0.006 0.000 0.863 137 N CB -0.484 38.009 38.487 0.010 0.000 0.983 137 N HN 0.918 nan 8.380 nan 0.000 0.429 138 E N 0.770 120.969 120.200 -0.002 0.000 2.077 138 E HA -0.088 4.262 4.350 -0.001 0.000 0.193 138 E C 1.968 178.551 176.600 -0.028 0.000 0.989 138 E CA 0.676 57.074 56.400 -0.005 0.000 0.800 138 E CB 0.022 29.723 29.700 0.002 0.000 0.746 138 E HN 0.289 nan 8.360 nan 0.000 0.452 139 I N 0.792 121.323 120.570 -0.066 0.000 2.252 139 I HA -0.255 3.915 4.170 -0.001 0.000 0.245 139 I C 2.457 178.505 176.117 -0.115 0.000 1.102 139 I CA 1.086 62.284 61.300 -0.170 0.000 1.385 139 I CB -0.174 37.661 38.000 -0.276 0.000 1.064 139 I HN 0.047 nan 8.210 nan 0.000 0.414 140 K N 0.772 121.138 120.400 -0.055 0.000 2.057 140 K HA -0.220 4.100 4.320 -0.001 0.000 0.206 140 K C 2.161 178.815 176.600 0.090 0.000 1.050 140 K CA 1.206 57.502 56.287 0.016 0.000 0.935 140 K CB -0.169 32.339 32.500 0.014 0.000 0.715 140 K HN 0.207 nan 8.250 nan 0.000 0.439 141 K N 1.539 121.969 120.400 0.049 0.000 2.026 141 K HA -0.192 4.127 4.320 -0.001 0.000 0.208 141 K C 2.282 178.918 176.600 0.061 0.000 1.048 141 K CA 1.299 57.619 56.287 0.055 0.000 0.929 141 K CB -0.015 32.504 32.500 0.032 0.000 0.713 141 K HN -0.017 nan 8.250 nan 0.000 0.439 142 R N -0.283 120.245 120.500 0.046 0.000 2.073 142 R HA -0.172 4.168 4.340 -0.001 0.000 0.234 142 R C 2.250 178.596 176.300 0.077 0.000 1.134 142 R CA 1.720 57.845 56.100 0.042 0.000 0.952 142 R CB -0.441 29.867 30.300 0.014 0.000 0.850 142 R HN 0.275 nan 8.270 nan 0.000 0.433 143 F N 1.763 121.679 119.950 -0.058 0.000 2.095 143 F HA -0.166 4.361 4.527 -0.001 0.000 0.298 143 F C 1.848 177.666 175.800 0.029 0.000 1.104 143 F CA 1.966 59.943 58.000 -0.039 0.000 1.232 143 F CB -0.110 38.837 39.000 -0.088 0.000 0.987 143 F HN 0.101 nan 8.300 nan 0.000 0.475 144 E N -0.058 120.206 120.200 0.107 0.000 2.072 144 E HA -0.199 4.150 4.350 -0.001 0.000 0.191 144 E C 2.123 178.756 176.600 0.055 0.000 0.985 144 E CA 1.525 57.956 56.400 0.051 0.000 0.801 144 E CB -0.209 29.571 29.700 0.132 0.000 0.750 144 E HN 0.574 nan 8.360 nan 0.000 0.452 145 E N 0.672 120.897 120.200 0.042 0.000 2.106 145 E HA -0.174 4.175 4.350 -0.001 0.000 0.192 145 E C 1.547 178.151 176.600 0.006 0.000 0.984 145 E CA 0.928 57.345 56.400 0.029 0.000 0.806 145 E CB 0.011 29.723 29.700 0.021 0.000 0.750 145 E HN 0.211 nan 8.360 nan 0.000 0.458 146 D N 0.344 120.735 120.400 -0.015 0.000 2.144 146 D HA -0.149 4.490 4.640 -0.001 0.000 0.199 146 D C 1.563 177.853 176.300 -0.017 0.000 0.984 146 D CA 0.713 54.695 54.000 -0.030 0.000 0.834 146 D CB -0.255 40.518 40.800 -0.046 0.000 0.955 146 D HN 0.098 nan 8.370 nan 0.000 0.465 147 F N 0.875 120.700 119.950 -0.208 0.000 2.084 147 F HA -0.075 4.452 4.527 -0.001 0.000 0.296 147 F C 2.279 178.111 175.800 0.052 0.000 1.111 147 F CA 1.227 59.136 58.000 -0.152 0.000 1.224 147 F CB -0.278 38.522 39.000 -0.333 0.000 0.991 147 F HN -0.171 nan 8.300 nan 0.000 0.471 148 M N 0.299 119.888 119.600 -0.018 0.000 2.159 148 M HA -0.221 4.258 4.480 -0.001 0.000 0.263 148 M C 1.628 177.846 176.300 -0.138 0.000 1.063 148 M CA 1.299 56.544 55.300 -0.092 0.000 1.110 148 M CB -0.627 31.991 32.600 0.031 0.000 1.374 148 M HN 0.139 nan 8.290 nan 0.000 0.411 149 N N 0.522 119.166 118.700 -0.093 0.000 2.443 149 N HA -0.113 4.627 4.740 -0.001 0.000 0.184 149 N C 1.343 176.766 175.510 -0.145 0.000 1.037 149 N CA 1.024 54.016 53.050 -0.097 0.000 0.896 149 N CB -0.288 38.163 38.487 -0.059 0.000 0.959 149 N HN 0.410 nan 8.380 nan 0.000 0.442 150 R N -0.349 120.042 120.500 -0.181 0.000 2.313 150 R HA 0.099 4.438 4.340 -0.001 0.000 0.199 150 R C 0.663 176.658 176.300 -0.507 0.000 0.958 150 R CA 0.497 56.459 56.100 -0.231 0.000 1.047 150 R CB 0.269 30.529 30.300 -0.066 0.000 0.955 150 R HN 0.188 nan 8.270 nan 0.000 0.481 151 G N 0.084 108.561 108.800 -0.538 0.000 2.181 151 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.152 151 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.152 151 G C -0.314 174.064 174.900 -0.870 0.000 1.026 151 G CA -0.784 43.941 45.100 -0.626 0.000 0.699 151 G HN 0.147 nan 8.290 nan 0.000 0.497 152 F N -0.030 119.705 119.950 -0.359 0.000 2.561 152 F HA 0.702 5.229 4.527 -0.001 0.000 0.321 152 F C 1.026 176.717 175.800 -0.182 0.000 1.065 152 F CA -1.206 56.577 58.000 -0.362 0.000 0.934 152 F CB 1.360 39.840 39.000 -0.867 0.000 1.215 152 F HN -0.073 nan 8.300 nan 0.000 0.471 153 R N 0.859 121.455 120.500 0.161 0.000 2.582 153 R HA 0.261 4.600 4.340 -0.001 0.000 0.271 153 R C 1.354 177.775 176.300 0.201 0.000 1.078 153 R CA -0.615 55.564 56.100 0.132 0.000 1.127 153 R CB 0.794 31.158 30.300 0.108 0.000 1.038 153 R HN 0.699 nan 8.270 nan 0.000 0.500 154 R N 1.810 122.395 120.500 0.143 0.000 2.127 154 R HA -0.160 4.180 4.340 -0.001 0.000 0.238 154 R C 1.150 177.529 176.300 0.132 0.000 1.134 154 R CA 1.637 57.824 56.100 0.145 0.000 0.975 154 R CB 0.139 30.495 30.300 0.092 0.000 0.865 154 R HN 0.620 nan 8.270 nan 0.000 0.447 155 E N 0.070 120.337 120.200 0.112 0.000 2.333 155 E HA -0.173 4.177 4.350 -0.001 0.000 0.198 155 E C 0.615 177.268 176.600 0.089 0.000 1.007 155 E CA 0.924 57.376 56.400 0.086 0.000 0.845 155 E CB -0.397 29.346 29.700 0.072 0.000 0.766 155 E HN 0.366 nan 8.360 nan 0.000 0.507 156 N N 0.337 119.125 118.700 0.148 0.000 2.383 156 N HA 0.177 4.916 4.740 -0.001 0.000 0.192 156 N C -0.219 175.271 175.510 -0.033 0.000 1.141 156 N CA 0.175 53.297 53.050 0.120 0.000 0.851 156 N CB 0.291 38.942 38.487 0.273 0.000 0.976 156 N HN 0.189 nan 8.380 nan 0.000 0.465 157 I N 0.960 121.522 120.570 -0.012 0.000 2.378 157 I HA 0.280 4.449 4.170 -0.001 0.000 0.291 157 I C -0.655 175.447 176.117 -0.025 0.000 0.992 157 I CA -0.596 60.644 61.300 -0.100 0.000 1.154 157 I CB 1.615 39.606 38.000 -0.015 0.000 1.315 157 I HN -0.258 nan 8.210 nan 0.000 0.448 158 L N 5.694 126.899 121.223 -0.030 0.000 2.345 158 L HA 0.354 4.693 4.340 -0.001 0.000 0.274 158 L C -0.576 176.312 176.870 0.031 0.000 0.999 158 L CA -0.569 54.276 54.840 0.009 0.000 0.849 158 L CB 1.461 43.523 42.059 0.004 0.000 1.220 158 L HN 0.519 nan 8.230 nan 0.000 0.422 159 D N 4.515 124.941 120.400 0.043 0.000 2.365 159 D HA 0.148 4.787 4.640 -0.001 0.000 0.237 159 D C 0.905 177.242 176.300 0.061 0.000 1.190 159 D CA -0.280 53.750 54.000 0.050 0.000 0.867 159 D CB 1.179 42.008 40.800 0.048 0.000 1.050 159 D HN 0.577 nan 8.370 nan 0.000 0.491 160 I N 1.137 121.751 120.570 0.073 0.000 3.793 160 I HA 0.015 4.185 4.170 -0.001 0.000 0.315 160 I C 1.558 177.772 176.117 0.161 0.000 1.275 160 I CA -0.158 61.209 61.300 0.112 0.000 1.214 160 I CB -0.066 37.983 38.000 0.081 0.000 1.018 160 I HN 0.155 nan 8.210 nan 0.000 0.439 161 S N 1.350 117.116 115.700 0.110 0.000 2.442 161 S HA -0.124 4.345 4.470 -0.001 0.000 0.236 161 S C 1.296 175.926 174.600 0.049 0.000 1.007 161 S CA 1.011 59.266 58.200 0.091 0.000 0.965 161 S CB -0.608 62.622 63.200 0.049 0.000 0.773 161 S HN 0.735 nan 8.310 nan 0.000 0.504 162 E N 0.733 120.962 120.200 0.049 0.000 2.394 162 E HA 0.336 4.685 4.350 -0.001 0.000 0.191 162 E C -0.830 175.784 176.600 0.022 0.000 1.044 162 E CA -0.263 56.151 56.400 0.023 0.000 0.939 162 E CB 0.699 30.413 29.700 0.023 0.000 1.089 162 E HN 0.317 nan 8.360 nan 0.000 0.456 163 V N 0.901 120.842 119.914 0.044 0.000 2.876 163 V HA 0.161 4.280 4.120 -0.001 0.000 0.312 163 V C -0.807 175.252 176.094 -0.058 0.000 1.085 163 V CA -1.182 61.139 62.300 0.036 0.000 0.945 163 V CB 2.241 34.126 31.823 0.103 0.000 1.017 163 V HN 0.001 nan 8.190 nan 0.000 0.428 164 D N 2.604 122.948 120.400 -0.095 0.000 2.402 164 D HA 0.453 5.093 4.640 -0.001 0.000 0.235 164 D C -0.141 176.037 176.300 -0.204 0.000 1.226 164 D CA 0.231 54.115 54.000 -0.193 0.000 0.918 164 D CB 0.045 40.774 40.800 -0.119 0.000 1.043 164 D HN 0.834 nan 8.370 nan 0.000 0.506 165 H N -0.862 118.033 119.070 -0.292 0.000 2.927 165 H HA 0.619 5.175 4.556 -0.001 0.000 0.316 165 H C -0.112 174.901 175.328 -0.524 0.000 1.403 165 H CA -1.089 54.644 56.048 -0.526 0.000 1.288 165 H CB -0.144 28.985 29.762 -1.054 0.000 1.944 165 H HN 0.210 nan 8.280 nan 0.000 0.629 166 c N 0.000 118.354 118.600 -0.411 0.000 2.653 166 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 166 c CA 0.000 56.229 56.329 -0.167 0.000 1.963 166 c CB 0.000 42.540 42.510 0.050 0.000 2.134 166 c HN 0.000 nan 8.230 nan 0.000 0.568