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 2cm4_1_A DATA FIRST_RESID 24 DATA SEQUENCE cTGSEPVDAF QAFSEGKEAY VLVRSTDPKA RDcLKGEPAG EKQDNTLPVM DATA SEQUENCE MTFKQGTDWA STDWTFTLDG AKVTATLGQL TQNREVVYDS QSHHcHVDKV DATA SEQUENCE EKEVPDYEMW MLDAGGLEVE VEccRQKLEE LASGRNQMYP HLKDc 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 24 c HA 0.000 nan 4.570 nan 0.000 0.325 24 c C 0.000 174.190 174.090 0.167 0.000 1.270 24 c CA 0.000 56.374 56.329 0.074 0.000 1.963 24 c CB 0.000 42.505 42.510 -0.008 0.000 2.134 25 T N 1.578 116.211 114.554 0.132 0.000 2.902 25 T HA 0.445 4.795 4.350 -0.000 0.000 0.301 25 T C 0.942 175.743 174.700 0.169 0.000 1.012 25 T CA 1.365 63.558 62.100 0.155 0.000 1.151 25 T CB 1.137 70.054 68.868 0.081 0.000 0.946 25 T HN 0.664 nan 8.240 nan 0.000 0.542 26 G N 1.328 110.225 108.800 0.163 0.000 3.099 26 G HA2 0.490 4.450 3.960 -0.000 0.000 0.151 26 G HA3 0.490 4.450 3.960 -0.000 0.000 0.151 26 G C -0.231 174.601 174.900 -0.114 0.000 1.265 26 G CA -0.537 44.522 45.100 -0.069 0.000 0.981 26 G HN 0.682 nan 8.290 nan 0.000 0.601 27 S N 0.140 115.717 115.700 -0.205 0.000 2.499 27 S HA 0.473 4.943 4.470 -0.000 0.000 0.275 27 S C -0.559 174.003 174.600 -0.063 0.000 1.257 27 S CA -0.226 57.913 58.200 -0.101 0.000 1.050 27 S CB 0.177 63.355 63.200 -0.037 0.000 0.937 27 S HN 0.381 nan 8.310 nan 0.000 0.490 28 E N 3.523 123.712 120.200 -0.018 0.000 2.331 28 E HA 0.422 4.772 4.350 -0.000 0.000 0.275 28 E C -2.344 174.257 176.600 0.002 0.000 0.895 28 E CA -1.689 54.707 56.400 -0.007 0.000 0.753 28 E CB 1.149 30.854 29.700 0.008 0.000 1.216 28 E HN 0.578 nan 8.360 nan 0.000 0.434 29 P HA 0.137 nan 4.420 nan 0.000 0.272 29 P C -0.399 176.886 177.300 -0.024 0.000 1.230 29 P CA -0.471 62.624 63.100 -0.008 0.000 0.788 29 P CB 0.533 32.228 31.700 -0.009 0.000 0.949 30 V N 1.665 121.559 119.914 -0.034 0.000 2.572 30 V HA 0.056 4.176 4.120 -0.000 0.000 0.291 30 V C 0.442 176.481 176.094 -0.092 0.000 1.039 30 V CA 0.399 62.660 62.300 -0.065 0.000 1.055 30 V CB 0.254 32.042 31.823 -0.059 0.000 0.969 30 V HN 0.726 nan 8.190 nan 0.000 0.482 31 D N 3.208 123.527 120.400 -0.135 0.000 2.696 31 D HA 0.619 5.259 4.640 -0.000 0.000 0.251 31 D C 0.648 176.759 176.300 -0.314 0.000 1.188 31 D CA 0.047 53.945 54.000 -0.169 0.000 0.876 31 D CB 1.935 42.666 40.800 -0.116 0.000 1.334 31 D HN 0.503 nan 8.370 nan 0.000 0.540 32 A N 3.583 126.166 122.820 -0.395 0.000 1.883 32 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 32 A C 1.902 178.885 177.584 -1.003 0.000 1.186 32 A CA 1.075 52.618 52.037 -0.823 0.000 0.624 32 A CB -0.957 17.636 19.000 -0.679 0.000 0.822 32 A HN 0.740 nan 8.150 nan 0.000 0.444 33 F N 0.325 119.916 119.950 -0.597 0.000 2.126 33 F HA -0.257 4.269 4.527 -0.001 0.000 0.299 33 F C 2.675 178.267 175.800 -0.347 0.000 1.096 33 F CA 2.112 59.888 58.000 -0.374 0.000 1.255 33 F CB -0.093 38.795 39.000 -0.186 0.000 0.997 33 F HN 0.296 nan 8.300 nan 0.000 0.479 34 Q N -0.210 119.357 119.800 -0.389 0.000 2.079 34 Q HA -0.175 4.165 4.340 -0.000 0.000 0.200 34 Q C 2.423 178.050 176.000 -0.620 0.000 0.974 34 Q CA 1.226 56.689 55.803 -0.566 0.000 0.840 34 Q CB -0.387 28.052 28.738 -0.498 0.000 0.898 34 Q HN 0.531 nan 8.270 nan 0.000 0.430 35 A N 0.293 122.808 122.820 -0.508 0.000 2.019 35 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 35 A C 1.065 178.518 177.584 -0.218 0.000 1.164 35 A CA 1.003 52.827 52.037 -0.356 0.000 0.644 35 A CB -0.313 18.315 19.000 -0.620 0.000 0.805 35 A HN 0.296 nan 8.150 nan 0.000 0.449 36 F N 0.219 119.916 119.950 -0.422 0.000 2.663 36 F HA 0.274 4.801 4.527 -0.000 0.000 0.299 36 F C 1.209 176.949 175.800 -0.100 0.000 1.143 36 F CA -0.455 57.325 58.000 -0.367 0.000 1.387 36 F CB -1.286 37.536 39.000 -0.296 0.000 1.019 36 F HN 0.121 nan 8.300 nan 0.000 0.523 37 S N 0.668 116.395 115.700 0.045 0.000 3.581 37 S HA -0.264 4.206 4.470 -0.000 0.000 0.354 37 S C 0.623 175.077 174.600 -0.243 0.000 1.059 37 S CA 0.893 59.079 58.200 -0.024 0.000 1.060 37 S CB -1.704 61.586 63.200 0.150 0.000 0.908 37 S HN 0.705 nan 8.310 nan 0.000 0.475 38 E N -1.836 117.979 120.200 -0.641 0.000 2.476 38 E HA -0.255 4.095 4.350 -0.000 0.000 0.251 38 E C 0.808 176.968 176.600 -0.733 0.000 1.130 38 E CA 0.624 56.248 56.400 -1.294 0.000 0.736 38 E CB -2.144 27.133 29.700 -0.705 0.000 1.298 38 E HN 1.596 nan 8.360 nan 0.000 0.400 39 G N 0.222 108.819 108.800 -0.339 0.000 2.179 39 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.257 39 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.257 39 G C 0.661 175.573 174.900 0.019 0.000 1.010 39 G CA 0.755 45.862 45.100 0.013 0.000 0.736 39 G HN 0.182 nan 8.290 nan 0.000 0.513 40 K N -0.262 120.136 120.400 -0.004 0.000 2.358 40 K HA 0.235 4.555 4.320 -0.000 0.000 0.200 40 K C 0.700 177.308 176.600 0.014 0.000 1.030 40 K CA 0.458 56.749 56.287 0.007 0.000 1.097 40 K CB 0.729 33.224 32.500 -0.009 0.000 0.862 40 K HN 0.593 nan 8.250 nan 0.000 0.534 41 E N -0.172 120.055 120.200 0.045 0.000 2.393 41 E HA 0.518 4.867 4.350 -0.000 0.000 0.273 41 E C -1.097 175.513 176.600 0.017 0.000 0.918 41 E CA -0.859 55.537 56.400 -0.008 0.000 0.773 41 E CB 2.075 31.720 29.700 -0.091 0.000 1.275 41 E HN -0.027 nan 8.360 nan 0.000 0.451 42 A N 1.287 124.062 122.820 -0.074 0.000 2.304 42 A HA 0.661 4.981 4.320 -0.000 0.000 0.301 42 A C -1.275 176.227 177.584 -0.137 0.000 1.132 42 A CA -0.256 51.770 52.037 -0.018 0.000 0.819 42 A CB 0.335 19.321 19.000 -0.022 0.000 1.094 42 A HN 0.526 nan 8.150 nan 0.000 0.492 43 Y N -0.025 120.299 120.300 0.039 0.000 2.462 43 Y HA 0.486 5.035 4.550 -0.001 0.000 0.346 43 Y C 0.164 176.214 175.900 0.251 0.000 0.976 43 Y CA -0.746 57.430 58.100 0.126 0.000 1.044 43 Y CB 2.487 41.050 38.460 0.172 0.000 1.230 43 Y HN 0.667 nan 8.280 nan 0.000 0.455 44 V N 1.557 121.614 119.914 0.237 0.000 2.581 44 V HA 0.569 4.688 4.120 -0.000 0.000 0.303 44 V C -0.797 175.200 176.094 -0.162 0.000 1.041 44 V CA -1.157 61.152 62.300 0.014 0.000 0.907 44 V CB 1.651 33.207 31.823 -0.446 0.000 0.994 44 V HN 0.625 nan 8.190 nan 0.000 0.442 45 L N 5.337 126.214 121.223 -0.577 0.000 2.369 45 L HA 0.439 4.778 4.340 -0.000 0.000 0.279 45 L C 0.887 177.492 176.870 -0.442 0.000 1.108 45 L CA 0.720 54.926 54.840 -1.056 0.000 0.852 45 L CB 1.280 42.543 42.059 -1.326 0.000 1.169 45 L HN 0.796 nan 8.230 nan 0.000 0.452 46 V N 1.987 121.704 119.914 -0.329 0.000 3.523 46 V HA 0.509 4.628 4.120 -0.000 0.000 0.255 46 V C 0.678 176.773 176.094 0.001 0.000 1.226 46 V CA -0.027 62.217 62.300 -0.092 0.000 1.092 46 V CB -0.268 31.523 31.823 -0.052 0.000 0.817 46 V HN 0.712 nan 8.190 nan 0.000 0.458 47 R N 0.534 120.994 120.500 -0.068 0.000 2.604 47 R HA 0.789 5.128 4.340 -0.000 0.000 0.281 47 R C -1.288 174.972 176.300 -0.066 0.000 1.020 47 R CA 0.115 56.230 56.100 0.026 0.000 0.899 47 R CB 1.891 32.237 30.300 0.078 0.000 1.205 47 R HN 0.352 nan 8.270 nan 0.000 0.450 48 S N -0.394 115.272 115.700 -0.057 0.000 2.533 48 S HA 0.265 4.734 4.470 -0.000 0.000 0.271 48 S C 0.545 175.120 174.600 -0.042 0.000 1.143 48 S CA -0.330 57.836 58.200 -0.056 0.000 0.891 48 S CB 1.482 64.621 63.200 -0.101 0.000 1.105 48 S HN 0.648 nan 8.310 nan 0.000 0.468 49 T N -0.414 114.147 114.554 0.012 0.000 3.100 49 T HA 0.169 4.519 4.350 -0.000 0.000 0.253 49 T C 0.277 174.970 174.700 -0.012 0.000 1.118 49 T CA 0.184 62.294 62.100 0.015 0.000 1.058 49 T CB -0.226 68.702 68.868 0.100 0.000 0.953 49 T HN 0.476 nan 8.240 nan 0.000 0.515 50 D N 3.257 123.640 120.400 -0.028 0.000 2.336 50 D HA 0.192 4.832 4.640 -0.000 0.000 0.249 50 D C -1.317 174.948 176.300 -0.057 0.000 1.213 50 D CA -2.438 51.539 54.000 -0.039 0.000 0.870 50 D CB 1.858 42.632 40.800 -0.044 0.000 1.076 50 D HN 0.063 nan 8.370 nan 0.000 0.483 51 P HA -0.121 nan 4.420 nan 0.000 0.221 51 P C 0.310 177.578 177.300 -0.055 0.000 1.145 51 P CA 0.970 64.035 63.100 -0.058 0.000 0.795 51 P CB 0.300 31.973 31.700 -0.044 0.000 0.775 52 K N -0.516 119.854 120.400 -0.050 0.000 2.387 52 K HA 0.320 4.640 4.320 -0.000 0.000 0.198 52 K C 0.892 177.452 176.600 -0.067 0.000 1.022 52 K CA -0.289 55.968 56.287 -0.049 0.000 1.128 52 K CB 0.115 32.593 32.500 -0.038 0.000 0.853 52 K HN 0.008 nan 8.250 nan 0.000 0.523 53 A N 1.867 124.642 122.820 -0.076 0.000 2.565 53 A HA 0.032 4.352 4.320 -0.000 0.000 0.237 53 A C -0.062 177.464 177.584 -0.098 0.000 1.053 53 A CA 0.010 51.990 52.037 -0.096 0.000 0.755 53 A CB 0.053 18.990 19.000 -0.105 0.000 0.980 53 A HN 0.267 nan 8.150 nan 0.000 0.506 54 R N 1.688 122.108 120.500 -0.133 0.000 2.489 54 R HA 0.178 4.517 4.340 -0.000 0.000 0.287 54 R C -0.579 175.709 176.300 -0.019 0.000 1.053 54 R CA 0.010 56.042 56.100 -0.113 0.000 1.036 54 R CB 0.240 30.350 30.300 -0.318 0.000 0.966 54 R HN 0.707 nan 8.270 nan 0.000 0.432 55 D N 1.942 122.352 120.400 0.017 0.000 2.488 55 D HA 0.001 4.641 4.640 -0.000 0.000 0.238 55 D C 0.457 176.804 176.300 0.078 0.000 1.138 55 D CA 0.189 54.196 54.000 0.011 0.000 0.873 55 D CB 0.346 41.118 40.800 -0.047 0.000 1.183 55 D HN 0.634 nan 8.370 nan 0.000 0.458 56 c N 1.104 119.772 118.600 0.113 0.000 4.358 56 c HA -0.226 4.344 4.570 -0.000 0.000 0.287 56 c C 0.644 174.948 174.090 0.356 0.000 1.414 56 c CA -0.682 55.809 56.329 0.271 0.000 1.949 56 c CB -2.666 39.989 42.510 0.241 0.000 1.274 56 c HN 0.605 nan 8.230 nan 0.000 0.793 57 L N 1.721 123.081 121.223 0.228 0.000 2.559 57 L HA 0.354 4.694 4.340 -0.000 0.000 0.274 57 L C 0.358 177.380 176.870 0.252 0.000 1.205 57 L CA 1.587 56.570 54.840 0.239 0.000 0.907 57 L CB 0.100 42.199 42.059 0.066 0.000 1.153 57 L HN 0.435 nan 8.230 nan 0.000 0.490 58 K N 3.304 123.924 120.400 0.367 0.000 2.464 58 K HA 0.748 5.068 4.320 -0.000 0.000 0.253 58 K C -0.770 176.035 176.600 0.343 0.000 0.933 58 K CA -0.616 55.885 56.287 0.357 0.000 0.801 58 K CB 1.670 34.318 32.500 0.246 0.000 1.271 58 K HN 0.710 nan 8.250 nan 0.000 0.430 59 G N 2.706 111.691 108.800 0.308 0.000 2.416 59 G HA2 0.405 4.364 3.960 -0.000 0.000 0.324 59 G HA3 0.405 4.364 3.960 -0.000 0.000 0.324 59 G C -1.361 173.566 174.900 0.046 0.000 1.194 59 G CA -0.506 44.657 45.100 0.105 0.000 0.922 59 G HN 0.669 nan 8.290 nan 0.000 0.467 60 E N 2.690 122.886 120.200 -0.007 0.000 2.246 60 E HA 0.454 4.803 4.350 -0.000 0.000 0.266 60 E C -2.960 173.597 176.600 -0.073 0.000 0.880 60 E CA -2.169 54.218 56.400 -0.020 0.000 0.762 60 E CB 2.918 32.621 29.700 0.004 0.000 1.180 60 E HN 0.153 nan 8.360 nan 0.000 0.416 61 P HA 0.067 nan 4.420 nan 0.000 0.266 61 P C -0.548 176.723 177.300 -0.048 0.000 1.195 61 P CA 0.002 63.053 63.100 -0.082 0.000 0.768 61 P CB 0.924 32.607 31.700 -0.028 0.000 0.838 62 A N 2.341 125.132 122.820 -0.049 0.000 2.705 62 A HA 0.658 4.977 4.320 -0.000 0.000 0.294 62 A C 0.381 177.958 177.584 -0.011 0.000 1.039 62 A CA 0.241 52.264 52.037 -0.023 0.000 1.005 62 A CB -0.536 18.453 19.000 -0.018 0.000 1.192 62 A HN 0.711 nan 8.150 nan 0.000 0.513 63 G N -0.609 108.190 108.800 -0.003 0.000 2.361 63 G HA2 0.319 4.279 3.960 -0.000 0.000 0.305 63 G HA3 0.319 4.279 3.960 -0.000 0.000 0.305 63 G C -1.250 173.666 174.900 0.026 0.000 1.367 63 G CA -0.960 44.145 45.100 0.009 0.000 0.951 63 G HN 0.099 nan 8.290 nan 0.000 0.615 64 E N 0.191 120.411 120.200 0.033 0.000 2.392 64 E HA 0.224 4.574 4.350 -0.000 0.000 0.256 64 E C 0.517 177.147 176.600 0.049 0.000 1.145 64 E CA -0.396 56.036 56.400 0.054 0.000 0.929 64 E CB 0.994 30.718 29.700 0.040 0.000 0.998 64 E HN 0.596 nan 8.360 nan 0.000 0.442 65 K N 1.238 121.676 120.400 0.063 0.000 2.451 65 K HA -0.083 4.237 4.320 -0.000 0.000 0.280 65 K C -0.178 176.401 176.600 -0.036 0.000 1.020 65 K CA 0.335 56.616 56.287 -0.010 0.000 1.008 65 K CB 0.383 32.788 32.500 -0.159 0.000 0.917 65 K HN 0.335 nan 8.250 nan 0.000 0.478 66 Q N 4.751 124.530 119.800 -0.035 0.000 2.401 66 Q HA 0.085 4.424 4.340 -0.000 0.000 0.260 66 Q C -0.919 175.055 176.000 -0.043 0.000 1.034 66 Q CA -0.482 55.303 55.803 -0.030 0.000 0.737 66 Q CB 0.680 29.412 28.738 -0.009 0.000 1.227 66 Q HN 0.863 nan 8.270 nan 0.000 0.488 67 D N 2.182 122.547 120.400 -0.058 0.000 3.955 67 D HA -0.272 4.368 4.640 -0.000 0.000 0.142 67 D C 0.224 176.468 176.300 -0.093 0.000 0.877 67 D CA 1.898 55.861 54.000 -0.063 0.000 1.100 67 D CB -0.847 39.931 40.800 -0.037 0.000 0.533 67 D HN 0.854 nan 8.370 nan 0.000 0.546 68 N N 1.116 119.775 118.700 -0.068 0.000 2.251 68 N HA 0.066 4.806 4.740 -0.000 0.000 0.217 68 N C 0.062 175.550 175.510 -0.037 0.000 1.124 68 N CA 0.651 53.655 53.050 -0.077 0.000 0.843 68 N CB 0.370 38.825 38.487 -0.053 0.000 1.024 68 N HN 0.565 nan 8.380 nan 0.000 0.501 69 T N -1.980 112.563 114.554 -0.018 0.000 2.942 69 T HA 0.683 5.033 4.350 -0.000 0.000 0.289 69 T C -0.804 173.925 174.700 0.048 0.000 1.044 69 T CA -0.888 61.239 62.100 0.046 0.000 1.023 69 T CB 2.021 70.924 68.868 0.058 0.000 1.123 69 T HN 0.034 nan 8.240 nan 0.000 0.512 70 L N 2.354 123.641 121.223 0.106 0.000 2.470 70 L HA 0.664 5.004 4.340 -0.000 0.000 0.268 70 L C -2.779 174.081 176.870 -0.016 0.000 0.964 70 L CA -1.976 52.904 54.840 0.067 0.000 0.839 70 L CB 2.438 44.581 42.059 0.140 0.000 1.276 70 L HN 0.524 nan 8.230 nan 0.000 0.403 71 P HA 0.386 nan 4.420 nan 0.000 0.285 71 P C -1.462 175.739 177.300 -0.165 0.000 1.259 71 P CA -0.278 62.786 63.100 -0.060 0.000 0.794 71 P CB 1.795 33.486 31.700 -0.017 0.000 0.940 72 V N 4.383 124.171 119.914 -0.209 0.000 2.760 72 V HA 0.400 4.520 4.120 -0.000 0.000 0.309 72 V C 0.166 176.236 176.094 -0.039 0.000 1.077 72 V CA -0.586 61.538 62.300 -0.293 0.000 0.910 72 V CB 2.152 33.434 31.823 -0.903 0.000 1.008 72 V HN 0.502 nan 8.190 nan 0.000 0.424 73 M N 5.255 124.856 119.600 0.002 0.000 2.180 73 M HA 0.565 5.045 4.480 -0.000 0.000 0.350 73 M C -0.813 175.582 176.300 0.159 0.000 1.125 73 M CA -0.366 55.005 55.300 0.118 0.000 1.031 73 M CB 1.547 34.194 32.600 0.079 0.000 1.623 73 M HN 0.395 nan 8.290 nan 0.000 0.451 74 M N 3.212 122.994 119.600 0.303 0.000 2.129 74 M HA 0.346 4.826 4.480 -0.000 0.000 0.348 74 M C -0.098 176.469 176.300 0.445 0.000 1.116 74 M CA -0.435 55.071 55.300 0.343 0.000 1.022 74 M CB 0.856 33.653 32.600 0.328 0.000 1.599 74 M HN 0.643 nan 8.290 nan 0.000 0.449 75 T N 1.384 116.180 114.554 0.403 0.000 2.855 75 T HA 0.917 5.267 4.350 -0.000 0.000 0.281 75 T C -0.574 174.477 174.700 0.585 0.000 1.007 75 T CA -0.576 61.741 62.100 0.362 0.000 1.009 75 T CB 1.470 70.465 68.868 0.213 0.000 0.983 75 T HN 0.524 nan 8.240 nan 0.000 0.455 76 F N -1.502 118.667 119.950 0.365 0.000 2.741 76 F HA 0.794 5.321 4.527 0.000 0.000 0.313 76 F C -1.156 174.720 175.800 0.128 0.000 1.153 76 F CA -1.529 56.633 58.000 0.270 0.000 0.931 76 F CB 1.627 40.719 39.000 0.152 0.000 1.335 76 F HN 0.743 nan 8.300 nan 0.000 0.460 77 K N 1.034 121.400 120.400 -0.057 0.000 2.323 77 K HA 0.454 4.774 4.320 -0.000 0.000 0.259 77 K C -1.475 175.032 176.600 -0.155 0.000 0.947 77 K CA -0.529 55.465 56.287 -0.489 0.000 0.819 77 K CB 1.791 33.608 32.500 -1.139 0.000 1.109 77 K HN 0.829 nan 8.250 nan 0.000 0.429 78 Q N 2.859 122.582 119.800 -0.129 0.000 2.394 78 Q HA 0.309 4.649 4.340 -0.000 0.000 0.259 78 Q C 0.222 176.169 176.000 -0.087 0.000 1.021 78 Q CA 0.368 56.156 55.803 -0.024 0.000 0.805 78 Q CB 1.526 30.304 28.738 0.067 0.000 1.226 78 Q HN 0.980 nan 8.270 nan 0.000 0.476 79 G N 1.783 110.529 108.800 -0.091 0.000 2.687 79 G HA2 -0.409 3.550 3.960 -0.000 0.000 0.303 79 G HA3 -0.409 3.550 3.960 -0.000 0.000 0.303 79 G C 0.708 175.519 174.900 -0.149 0.000 1.209 79 G CA 0.755 45.800 45.100 -0.093 0.000 0.968 79 G HN 0.545 nan 8.290 nan 0.000 0.549 80 T N 0.581 115.053 114.554 -0.138 0.000 2.985 80 T HA 0.345 4.695 4.350 -0.000 0.000 0.254 80 T C 0.070 174.648 174.700 -0.203 0.000 1.021 80 T CA 1.082 63.085 62.100 -0.161 0.000 0.957 80 T CB -0.096 68.725 68.868 -0.077 0.000 1.047 80 T HN 0.368 nan 8.240 nan 0.000 0.511 81 D N 1.140 121.439 120.400 -0.169 0.000 2.295 81 D HA 0.305 4.944 4.640 -0.000 0.000 0.248 81 D C -0.896 175.292 176.300 -0.186 0.000 1.154 81 D CA -0.204 53.729 54.000 -0.112 0.000 0.857 81 D CB 0.540 41.311 40.800 -0.048 0.000 1.117 81 D HN 0.362 nan 8.370 nan 0.000 0.468 82 W N 2.100 123.365 121.300 -0.058 0.000 2.218 82 W HA 0.507 5.166 4.660 -0.001 0.000 0.326 82 W C 0.408 176.819 176.519 -0.182 0.000 1.276 82 W CA -0.401 56.884 57.345 -0.101 0.000 1.210 82 W CB 0.884 30.305 29.460 -0.065 0.000 1.143 82 W HN 0.302 nan 8.180 nan 0.000 0.563 83 A N 2.084 124.852 122.820 -0.087 0.000 2.532 83 A HA 0.822 5.142 4.320 -0.000 0.000 0.290 83 A C -1.084 176.274 177.584 -0.377 0.000 1.143 83 A CA -0.669 51.167 52.037 -0.336 0.000 0.728 83 A CB 2.021 20.637 19.000 -0.640 0.000 1.317 83 A HN 0.438 nan 8.150 nan 0.000 0.414 84 S N -0.367 115.202 115.700 -0.220 0.000 2.543 84 S HA 0.738 5.208 4.470 -0.000 0.000 0.271 84 S C -0.755 173.919 174.600 0.124 0.000 1.148 84 S CA 0.284 58.478 58.200 -0.009 0.000 0.914 84 S CB 1.363 64.582 63.200 0.032 0.000 1.096 84 S HN 1.899 nan 8.310 nan 0.000 0.471 85 T N 0.954 115.697 114.554 0.314 0.000 2.907 85 T HA 0.668 5.018 4.350 -0.000 0.000 0.292 85 T C -1.697 173.194 174.700 0.319 0.000 1.043 85 T CA -0.847 61.448 62.100 0.324 0.000 1.003 85 T CB 1.509 70.695 68.868 0.530 0.000 1.084 85 T HN 0.429 nan 8.240 nan 0.000 0.483 86 D N 1.554 122.015 120.400 0.101 0.000 2.373 86 D HA 0.407 5.046 4.640 -0.000 0.000 0.227 86 D C -1.114 175.172 176.300 -0.023 0.000 1.091 86 D CA -0.038 54.011 54.000 0.082 0.000 0.840 86 D CB 0.617 41.423 40.800 0.010 0.000 1.060 86 D HN 0.534 nan 8.370 nan 0.000 0.502 87 W N 0.710 122.053 121.300 0.071 0.000 2.706 87 W HA 0.405 5.065 4.660 0.000 0.000 0.346 87 W C 0.133 176.716 176.519 0.106 0.000 1.071 87 W CA -0.709 56.715 57.345 0.131 0.000 1.206 87 W CB 1.462 31.083 29.460 0.269 0.000 1.413 87 W HN -0.044 nan 8.180 nan 0.000 0.542 88 T N 3.059 117.856 114.554 0.405 0.000 2.770 88 T HA 0.451 4.801 4.350 -0.000 0.000 0.283 88 T C -0.837 174.169 174.700 0.511 0.000 0.988 88 T CA -0.462 61.823 62.100 0.309 0.000 0.957 88 T CB 0.088 69.057 68.868 0.167 0.000 0.930 88 T HN 0.083 nan 8.240 nan 0.000 0.443 89 F N 2.075 122.100 119.950 0.124 0.000 2.410 89 F HA 0.334 4.860 4.527 -0.000 0.000 0.349 89 F C 0.995 176.840 175.800 0.075 0.000 1.117 89 F CA -0.950 57.111 58.000 0.101 0.000 1.104 89 F CB 1.300 40.358 39.000 0.097 0.000 1.122 89 F HN 0.336 nan 8.300 nan 0.000 0.483 90 T N 5.684 120.355 114.554 0.195 0.000 2.756 90 T HA 0.471 4.821 4.350 -0.000 0.000 0.290 90 T C -0.230 174.508 174.700 0.065 0.000 0.985 90 T CA -0.539 61.623 62.100 0.104 0.000 0.955 90 T CB 0.727 69.632 68.868 0.062 0.000 0.930 90 T HN 0.305 nan 8.240 nan 0.000 0.451 91 L N 3.244 124.498 121.223 0.050 0.000 2.309 91 L HA 0.643 4.982 4.340 -0.000 0.000 0.282 91 L C -0.135 176.715 176.870 -0.033 0.000 1.036 91 L CA -0.815 54.030 54.840 0.008 0.000 0.806 91 L CB 1.220 43.289 42.059 0.017 0.000 1.220 91 L HN 0.526 nan 8.230 nan 0.000 0.429 92 D N 2.150 122.521 120.400 -0.048 0.000 2.330 92 D HA 0.447 5.087 4.640 -0.000 0.000 0.249 92 D C 0.504 176.768 176.300 -0.061 0.000 1.306 92 D CA 0.661 54.632 54.000 -0.050 0.000 0.956 92 D CB 1.134 41.912 40.800 -0.037 0.000 1.261 92 D HN 0.734 nan 8.370 nan 0.000 0.544 93 G N 3.087 111.846 108.800 -0.068 0.000 2.602 93 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.310 93 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.310 93 G C 1.144 175.979 174.900 -0.108 0.000 1.183 93 G CA 0.813 45.869 45.100 -0.074 0.000 0.979 93 G HN 1.118 nan 8.290 nan 0.000 0.545 94 A N 0.315 123.077 122.820 -0.097 0.000 2.218 94 A HA 0.399 4.719 4.320 -0.000 0.000 0.209 94 A C 1.216 178.730 177.584 -0.116 0.000 1.168 94 A CA 1.471 53.434 52.037 -0.123 0.000 0.804 94 A CB -0.073 18.880 19.000 -0.079 0.000 0.834 94 A HN 0.515 nan 8.150 nan 0.000 0.482 95 K N 0.381 120.729 120.400 -0.088 0.000 2.218 95 K HA 0.489 4.809 4.320 -0.000 0.000 0.276 95 K C -1.245 175.305 176.600 -0.084 0.000 1.022 95 K CA -0.219 56.023 56.287 -0.075 0.000 0.946 95 K CB 1.793 34.261 32.500 -0.053 0.000 1.000 95 K HN -0.007 nan 8.250 nan 0.000 0.468 96 V N 2.523 122.379 119.914 -0.096 0.000 2.443 96 V HA 0.173 4.292 4.120 -0.000 0.000 0.293 96 V C -0.481 175.514 176.094 -0.164 0.000 1.021 96 V CA -0.815 61.408 62.300 -0.127 0.000 0.848 96 V CB 1.805 33.525 31.823 -0.172 0.000 0.998 96 V HN 0.749 nan 8.190 nan 0.000 0.424 97 T N 4.646 119.132 114.554 -0.114 0.000 2.756 97 T HA 0.681 5.031 4.350 -0.000 0.000 0.290 97 T C 0.116 174.774 174.700 -0.070 0.000 0.985 97 T CA -0.198 61.855 62.100 -0.079 0.000 0.955 97 T CB 1.354 70.213 68.868 -0.015 0.000 0.930 97 T HN 0.877 nan 8.240 nan 0.000 0.451 98 A N 3.443 126.205 122.820 -0.096 0.000 2.304 98 A HA 0.782 5.101 4.320 -0.000 0.000 0.323 98 A C 0.433 178.264 177.584 0.412 0.000 1.195 98 A CA -0.778 51.303 52.037 0.073 0.000 0.826 98 A CB 0.506 19.337 19.000 -0.280 0.000 1.184 98 A HN 0.788 nan 8.150 nan 0.000 0.496 99 T N -0.202 114.656 114.554 0.506 0.000 2.876 99 T HA 0.647 4.997 4.350 -0.000 0.000 0.289 99 T C -1.048 173.660 174.700 0.014 0.000 1.014 99 T CA -0.639 61.637 62.100 0.293 0.000 0.986 99 T CB 1.415 70.363 68.868 0.132 0.000 1.021 99 T HN 1.122 nan 8.240 nan 0.000 0.458 100 L N 2.604 123.593 121.223 -0.391 0.000 2.555 100 L HA 0.652 4.991 4.340 -0.000 0.000 0.264 100 L C 0.619 177.271 176.870 -0.362 0.000 0.972 100 L CA 1.266 55.700 54.840 -0.676 0.000 0.876 100 L CB 0.625 41.698 42.059 -1.644 0.000 1.216 100 L HN 1.358 nan 8.230 nan 0.000 0.415 101 G N 3.982 112.656 108.800 -0.209 0.000 2.591 101 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.298 101 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.298 101 G C 0.365 175.216 174.900 -0.081 0.000 1.195 101 G CA 0.482 45.508 45.100 -0.123 0.000 0.989 101 G HN 0.617 nan 8.290 nan 0.000 0.551 102 Q N 0.374 120.137 119.800 -0.061 0.000 2.403 102 Q HA 0.314 4.654 4.340 -0.000 0.000 0.203 102 Q C 1.170 177.164 176.000 -0.010 0.000 0.932 102 Q CA 0.233 56.020 55.803 -0.026 0.000 0.945 102 Q CB 0.305 29.034 28.738 -0.015 0.000 1.045 102 Q HN 0.567 nan 8.270 nan 0.000 0.511 103 L N 1.112 122.317 121.223 -0.030 0.000 2.326 103 L HA 0.290 4.629 4.340 -0.000 0.000 0.278 103 L C 0.038 176.976 176.870 0.114 0.000 1.092 103 L CA 0.107 54.969 54.840 0.038 0.000 0.810 103 L CB 1.141 43.215 42.059 0.025 0.000 1.153 103 L HN -0.184 nan 8.230 nan 0.000 0.439 104 T N 2.558 117.207 114.554 0.157 0.000 2.921 104 T HA 0.409 4.759 4.350 -0.000 0.000 0.297 104 T C -0.818 173.970 174.700 0.145 0.000 1.013 104 T CA -0.733 61.468 62.100 0.168 0.000 0.990 104 T CB 1.860 70.779 68.868 0.086 0.000 1.023 104 T HN 0.467 nan 8.240 nan 0.000 0.447 105 Q N 2.409 122.283 119.800 0.122 0.000 2.321 105 Q HA 0.420 4.760 4.340 -0.000 0.000 0.270 105 Q C -1.010 174.950 176.000 -0.067 0.000 1.032 105 Q CA -0.735 55.065 55.803 -0.005 0.000 0.784 105 Q CB 2.183 30.861 28.738 -0.100 0.000 1.264 105 Q HN 0.597 nan 8.270 nan 0.000 0.448 106 N N 1.737 120.397 118.700 -0.067 0.000 2.400 106 N HA 0.526 5.266 4.740 -0.000 0.000 0.288 106 N C -1.042 174.408 175.510 -0.100 0.000 1.024 106 N CA -0.537 52.466 53.050 -0.079 0.000 0.894 106 N CB 1.547 40.005 38.487 -0.049 0.000 1.173 106 N HN 0.208 nan 8.380 nan 0.000 0.487 107 R N 0.646 121.077 120.500 -0.114 0.000 2.836 107 R HA 0.414 4.754 4.340 -0.000 0.000 0.269 107 R C -1.222 175.034 176.300 -0.074 0.000 1.010 107 R CA -0.820 55.220 56.100 -0.099 0.000 0.930 107 R CB 2.210 32.437 30.300 -0.123 0.000 1.218 107 R HN 0.524 nan 8.270 nan 0.000 0.473 108 E N 1.134 121.309 120.200 -0.043 0.000 2.256 108 E HA 0.251 4.601 4.350 -0.000 0.000 0.268 108 E C -1.241 175.368 176.600 0.015 0.000 0.877 108 E CA -0.697 55.688 56.400 -0.025 0.000 0.757 108 E CB 2.020 31.714 29.700 -0.010 0.000 1.183 108 E HN 0.232 nan 8.360 nan 0.000 0.418 109 V N 5.829 125.737 119.914 -0.011 0.000 2.415 109 V HA 0.003 4.123 4.120 -0.000 0.000 0.267 109 V C 1.280 177.410 176.094 0.060 0.000 1.042 109 V CA 0.198 62.516 62.300 0.030 0.000 1.000 109 V CB 0.568 32.318 31.823 -0.123 0.000 1.015 109 V HN 0.700 nan 8.190 nan 0.000 0.478 110 V N 2.733 122.735 119.914 0.147 0.000 3.307 110 V HA 0.305 4.425 4.120 -0.000 0.000 0.253 110 V C 0.270 176.501 176.094 0.229 0.000 1.149 110 V CA 0.478 62.877 62.300 0.165 0.000 1.112 110 V CB -0.507 31.432 31.823 0.194 0.000 0.777 110 V HN 0.652 nan 8.190 nan 0.000 0.464 111 Y N 0.464 120.835 120.300 0.119 0.000 2.470 111 Y HA 0.682 5.232 4.550 -0.000 0.000 0.341 111 Y C -1.820 174.172 175.900 0.153 0.000 1.021 111 Y CA -1.034 57.133 58.100 0.113 0.000 1.025 111 Y CB 2.098 40.623 38.460 0.109 0.000 1.266 111 Y HN 0.201 nan 8.280 nan 0.000 0.448 112 D N 3.275 123.263 120.400 -0.686 0.000 2.757 112 D HA 0.315 4.955 4.640 -0.000 0.000 0.249 112 D C -0.873 175.021 176.300 -0.678 0.000 1.168 112 D CA -0.266 53.502 54.000 -0.387 0.000 0.870 112 D CB 1.831 42.549 40.800 -0.137 0.000 1.411 112 D HN 0.602 nan 8.370 nan 0.000 0.525 113 S N 2.685 118.212 115.700 -0.289 0.000 2.589 113 S HA 0.030 4.499 4.470 -0.000 0.000 0.265 113 S C 1.323 175.790 174.600 -0.220 0.000 1.342 113 S CA -0.131 57.982 58.200 -0.145 0.000 1.005 113 S CB 0.959 64.244 63.200 0.143 0.000 0.909 113 S HN 0.575 nan 8.310 nan 0.000 0.555 114 Q N 1.073 120.788 119.800 -0.142 0.000 2.112 114 Q HA -0.115 4.224 4.340 -0.000 0.000 0.206 114 Q C 1.732 177.512 176.000 -0.367 0.000 0.987 114 Q CA 1.966 57.651 55.803 -0.197 0.000 0.858 114 Q CB -0.395 28.293 28.738 -0.082 0.000 0.905 114 Q HN 0.811 nan 8.270 nan 0.000 0.420 115 S N -0.596 114.948 115.700 -0.260 0.000 2.557 115 S HA 0.057 4.526 4.470 -0.000 0.000 0.223 115 S C -0.480 174.021 174.600 -0.164 0.000 0.969 115 S CA -0.271 57.797 58.200 -0.221 0.000 0.927 115 S CB 0.247 63.428 63.200 -0.033 0.000 0.806 115 S HN 0.340 nan 8.310 nan 0.000 0.489 116 H N -0.591 118.551 119.070 0.119 0.000 2.839 116 H HA -0.199 4.356 4.556 -0.000 0.000 0.298 116 H C 0.746 176.266 175.328 0.320 0.000 1.224 116 H CA 1.160 57.311 56.048 0.172 0.000 1.144 116 H CB -2.005 27.819 29.762 0.103 0.000 1.372 116 H HN 0.616 nan 8.280 nan 0.000 0.408 117 H N -0.086 119.120 119.070 0.227 0.000 2.465 117 H HA 0.236 4.792 4.556 -0.000 0.000 0.289 117 H C 1.061 176.577 175.328 0.313 0.000 1.022 117 H CA 1.529 57.704 56.048 0.211 0.000 1.340 117 H CB 0.742 30.566 29.762 0.103 0.000 1.437 117 H HN 0.587 nan 8.280 nan 0.000 0.539 118 c N 0.512 119.333 118.600 0.368 0.000 3.241 118 c HA 0.631 5.200 4.570 -0.000 0.000 0.312 118 c C -0.959 173.354 174.090 0.371 0.000 1.350 118 c CA -0.680 55.842 56.329 0.322 0.000 1.415 118 c CB 1.891 44.547 42.510 0.244 0.000 1.770 118 c HN 0.677 nan 8.230 nan 0.000 0.466 119 H N -1.328 117.926 119.070 0.306 0.000 3.017 119 H HA 0.823 5.379 4.556 -0.001 0.000 0.346 119 H C -2.082 173.446 175.328 0.333 0.000 1.286 119 H CA -0.743 55.466 56.048 0.267 0.000 1.120 119 H CB 1.169 31.021 29.762 0.150 0.000 1.860 119 H HN 0.690 nan 8.280 nan 0.000 0.542 120 V N 1.781 121.956 119.914 0.434 0.000 2.540 120 V HA 0.259 4.378 4.120 -0.000 0.000 0.302 120 V C -0.689 175.627 176.094 0.370 0.000 1.035 120 V CA -0.628 61.889 62.300 0.361 0.000 0.873 120 V CB 1.662 33.673 31.823 0.314 0.000 0.992 120 V HN 0.712 nan 8.190 nan 0.000 0.428 121 D N 2.701 123.314 120.400 0.355 0.000 2.269 121 D HA 0.425 5.065 4.640 -0.000 0.000 0.244 121 D C -0.440 175.965 176.300 0.174 0.000 0.992 121 D CA -0.538 53.617 54.000 0.258 0.000 0.894 121 D CB 2.341 43.291 40.800 0.250 0.000 1.248 121 D HN 0.478 nan 8.370 nan 0.000 0.468 122 K N 0.964 121.396 120.400 0.054 0.000 2.213 122 K HA 0.437 4.756 4.320 -0.000 0.000 0.270 122 K C -1.200 175.283 176.600 -0.196 0.000 1.002 122 K CA -0.633 55.529 56.287 -0.208 0.000 0.868 122 K CB 1.036 33.460 32.500 -0.127 0.000 1.093 122 K HN 0.106 nan 8.250 nan 0.000 0.454 123 V N 5.274 125.018 119.914 -0.283 0.000 2.348 123 V HA 0.116 4.236 4.120 -0.000 0.000 0.270 123 V C -0.232 175.755 176.094 -0.179 0.000 1.037 123 V CA -0.601 61.595 62.300 -0.173 0.000 0.872 123 V CB 0.821 32.567 31.823 -0.129 0.000 1.002 123 V HN 0.791 nan 8.190 nan 0.000 0.464 124 E N 6.901 127.028 120.200 -0.123 0.000 2.180 124 E HA 0.492 4.842 4.350 -0.000 0.000 0.283 124 E C -0.308 176.253 176.600 -0.065 0.000 1.061 124 E CA -0.346 55.999 56.400 -0.092 0.000 0.861 124 E CB 0.817 30.478 29.700 -0.064 0.000 1.056 124 E HN 0.816 nan 8.360 nan 0.000 0.407 125 K N 1.479 121.845 120.400 -0.058 0.000 2.670 125 K HA 0.217 4.537 4.320 -0.000 0.000 0.289 125 K C 0.543 177.128 176.600 -0.026 0.000 1.045 125 K CA -0.941 55.324 56.287 -0.036 0.000 0.834 125 K CB 0.638 33.116 32.500 -0.036 0.000 1.531 125 K HN 0.092 nan 8.250 nan 0.000 0.376 126 E N 0.435 120.626 120.200 -0.015 0.000 2.065 126 E HA -0.129 4.221 4.350 -0.000 0.000 0.201 126 E C -0.055 176.542 176.600 -0.004 0.000 1.016 126 E CA 1.754 58.150 56.400 -0.007 0.000 0.818 126 E CB 0.074 29.772 29.700 -0.003 0.000 0.749 126 E HN 0.324 nan 8.360 nan 0.000 0.453 127 V N 3.373 123.283 119.914 -0.007 0.000 2.284 127 V HA 0.210 4.330 4.120 -0.000 0.000 0.274 127 V C -2.289 173.796 176.094 -0.014 0.000 1.023 127 V CA -1.502 60.800 62.300 0.003 0.000 0.808 127 V CB 1.132 32.959 31.823 0.007 0.000 1.035 127 V HN 0.104 nan 8.190 nan 0.000 0.445 128 P HA 0.227 nan 4.420 nan 0.000 0.268 128 P C -0.660 176.558 177.300 -0.137 0.000 1.208 128 P CA 0.079 63.108 63.100 -0.119 0.000 0.777 128 P CB 0.766 32.381 31.700 -0.142 0.000 0.875 129 D N 0.270 120.503 120.400 -0.280 0.000 2.477 129 D HA 0.419 5.059 4.640 -0.000 0.000 0.234 129 D C -0.785 175.217 176.300 -0.496 0.000 1.048 129 D CA -0.019 53.866 54.000 -0.192 0.000 0.959 129 D CB 1.220 41.974 40.800 -0.075 0.000 1.408 129 D HN 0.237 nan 8.370 nan 0.000 0.496 130 Y N 0.179 120.493 120.300 0.024 0.000 2.499 130 Y HA 0.417 4.966 4.550 -0.000 0.000 0.347 130 Y C 0.220 176.147 175.900 0.044 0.000 0.987 130 Y CA -0.681 57.448 58.100 0.048 0.000 1.044 130 Y CB 1.999 40.484 38.460 0.041 0.000 1.245 130 Y HN 0.064 nan 8.280 nan 0.000 0.461 131 E N 2.363 122.689 120.200 0.209 0.000 2.367 131 E HA 0.541 4.891 4.350 -0.000 0.000 0.273 131 E C -1.450 175.233 176.600 0.138 0.000 0.903 131 E CA -1.121 55.348 56.400 0.115 0.000 0.764 131 E CB 3.282 33.085 29.700 0.171 0.000 1.252 131 E HN 0.565 nan 8.360 nan 0.000 0.446 132 M N 2.317 121.902 119.600 -0.024 0.000 2.243 132 M HA 0.464 4.944 4.480 -0.000 0.000 0.324 132 M C -2.051 174.143 176.300 -0.177 0.000 1.031 132 M CA -0.473 54.833 55.300 0.009 0.000 0.949 132 M CB 1.026 33.644 32.600 0.030 0.000 1.615 132 M HN 0.521 nan 8.290 nan 0.000 0.430 133 W N 6.046 127.228 121.300 -0.198 0.000 2.706 133 W HA 0.737 5.397 4.660 -0.001 0.000 0.346 133 W C -0.521 175.927 176.519 -0.119 0.000 1.071 133 W CA -0.477 56.744 57.345 -0.207 0.000 1.206 133 W CB 1.758 30.980 29.460 -0.396 0.000 1.413 133 W HN 0.621 nan 8.180 nan 0.000 0.542 134 M N 0.963 120.702 119.600 0.232 0.000 2.578 134 M HA 0.564 5.044 4.480 -0.000 0.000 0.276 134 M C -1.454 174.764 176.300 -0.136 0.000 1.245 134 M CA -1.023 54.336 55.300 0.098 0.000 0.871 134 M CB 1.636 34.209 32.600 -0.044 0.000 1.722 134 M HN 0.211 nan 8.290 nan 0.000 0.473 135 L N 1.774 122.695 121.223 -0.504 0.000 2.514 135 L HA 0.011 4.351 4.340 -0.000 0.000 0.280 135 L C 0.827 177.484 176.870 -0.354 0.000 1.223 135 L CA 0.189 54.651 54.840 -0.630 0.000 0.864 135 L CB 0.147 41.837 42.059 -0.615 0.000 1.118 135 L HN 0.844 nan 8.230 nan 0.000 0.494 136 D N 1.421 121.669 120.400 -0.253 0.000 2.363 136 D HA 0.060 4.700 4.640 -0.000 0.000 0.226 136 D C 0.545 176.806 176.300 -0.065 0.000 1.020 136 D CA 0.196 54.110 54.000 -0.143 0.000 0.892 136 D CB 0.285 41.025 40.800 -0.101 0.000 0.900 136 D HN 0.562 nan 8.370 nan 0.000 0.531 137 A N -0.804 121.975 122.820 -0.068 0.000 2.271 137 A HA 0.663 4.983 4.320 -0.000 0.000 0.288 137 A C 0.953 178.590 177.584 0.087 0.000 1.094 137 A CA -0.112 51.935 52.037 0.016 0.000 0.828 137 A CB 0.676 19.694 19.000 0.031 0.000 1.091 137 A HN 0.197 nan 8.150 nan 0.000 0.493 138 G N -1.446 107.407 108.800 0.089 0.000 2.543 138 G HA2 0.643 4.603 3.960 -0.000 0.000 0.290 138 G HA3 0.643 4.603 3.960 -0.000 0.000 0.290 138 G C 0.517 175.478 174.900 0.101 0.000 1.310 138 G CA 0.155 45.313 45.100 0.096 0.000 1.025 138 G HN 2.291 nan 8.290 nan 0.000 0.502 139 G N -2.164 106.655 108.800 0.032 0.000 2.655 139 G HA2 0.168 4.127 3.960 -0.000 0.000 0.680 139 G HA3 0.168 4.127 3.960 -0.000 0.000 0.680 139 G C 0.234 175.008 174.900 -0.209 0.000 1.302 139 G CA -0.393 44.669 45.100 -0.064 0.000 0.872 139 G HN 1.756 nan 8.290 nan 0.000 0.540 140 L N -1.293 119.787 121.223 -0.239 0.000 3.762 140 L HA -0.234 4.105 4.340 -0.000 0.000 0.460 140 L C 1.849 178.622 176.870 -0.161 0.000 1.255 140 L CA 1.292 55.964 54.840 -0.280 0.000 0.783 140 L CB -0.884 40.842 42.059 -0.555 0.000 1.600 140 L HN 1.016 nan 8.230 nan 0.000 0.862 141 E N 0.458 120.616 120.200 -0.071 0.000 2.110 141 E HA -0.135 4.214 4.350 -0.000 0.000 0.193 141 E C 1.695 178.296 176.600 0.002 0.000 0.988 141 E CA 1.952 58.343 56.400 -0.015 0.000 0.804 141 E CB 0.125 29.819 29.700 -0.009 0.000 0.745 141 E HN 0.472 nan 8.360 nan 0.000 0.458 142 V N 1.008 120.916 119.914 -0.010 0.000 2.343 142 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 142 V C 2.156 178.271 176.094 0.034 0.000 1.051 142 V CA 2.228 64.532 62.300 0.007 0.000 1.036 142 V CB -0.530 31.293 31.823 -0.000 0.000 0.654 142 V HN 0.326 nan 8.190 nan 0.000 0.451 143 E N -0.151 120.070 120.200 0.035 0.000 2.106 143 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 143 E C 2.259 178.953 176.600 0.156 0.000 0.984 143 E CA 1.378 57.838 56.400 0.099 0.000 0.806 143 E CB -0.177 29.569 29.700 0.076 0.000 0.750 143 E HN 0.473 nan 8.360 nan 0.000 0.458 144 V N 1.323 121.319 119.914 0.136 0.000 2.295 144 V HA -0.236 3.883 4.120 -0.000 0.000 0.246 144 V C 2.241 178.389 176.094 0.090 0.000 1.049 144 V CA 1.850 64.239 62.300 0.148 0.000 1.024 144 V CB -0.409 31.495 31.823 0.136 0.000 0.648 144 V HN 0.148 nan 8.190 nan 0.000 0.447 145 E N -0.295 119.938 120.200 0.055 0.000 2.077 145 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 145 E C 2.189 178.795 176.600 0.011 0.000 0.989 145 E CA 1.742 58.156 56.400 0.024 0.000 0.800 145 E CB -0.708 28.998 29.700 0.011 0.000 0.746 145 E HN 0.638 nan 8.360 nan 0.000 0.452 146 c N -0.629 117.990 118.600 0.031 0.000 2.429 146 c HA -0.171 4.399 4.570 -0.000 0.000 0.277 146 c C 2.874 176.905 174.090 -0.099 0.000 1.262 146 c CA 0.776 57.095 56.329 -0.017 0.000 1.733 146 c CB -1.043 41.516 42.510 0.082 0.000 2.010 146 c HN 0.559 nan 8.230 nan 0.000 0.483 147 c N 0.266 118.907 118.600 0.068 0.000 2.429 147 c HA -0.110 4.460 4.570 -0.000 0.000 0.277 147 c C 2.835 176.924 174.090 -0.001 0.000 1.262 147 c CA 0.876 57.260 56.329 0.092 0.000 1.733 147 c CB -1.339 41.315 42.510 0.239 0.000 2.010 147 c HN 0.592 nan 8.230 nan 0.000 0.483 148 R N 0.373 120.878 120.500 0.009 0.000 2.081 148 R HA -0.196 4.143 4.340 -0.000 0.000 0.235 148 R C 2.371 178.645 176.300 -0.043 0.000 1.131 148 R CA 1.539 57.637 56.100 -0.004 0.000 0.960 148 R CB -0.546 29.755 30.300 0.002 0.000 0.856 148 R HN 0.667 nan 8.270 nan 0.000 0.436 149 Q N 1.071 120.827 119.800 -0.073 0.000 2.061 149 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 149 Q C 1.650 177.568 176.000 -0.137 0.000 0.984 149 Q CA 1.436 57.182 55.803 -0.095 0.000 0.846 149 Q CB 0.160 28.837 28.738 -0.101 0.000 0.902 149 Q HN 0.123 nan 8.270 nan 0.000 0.421 150 K N 0.489 120.753 120.400 -0.227 0.000 2.097 150 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 150 K C 2.172 178.695 176.600 -0.128 0.000 1.049 150 K CA 0.719 56.850 56.287 -0.260 0.000 0.933 150 K CB -0.463 31.698 32.500 -0.565 0.000 0.717 150 K HN 0.250 nan 8.250 nan 0.000 0.442 151 L N 2.086 123.265 121.223 -0.074 0.000 2.046 151 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 151 L C 2.340 179.160 176.870 -0.082 0.000 1.077 151 L CA 1.974 56.795 54.840 -0.031 0.000 0.747 151 L CB -0.611 41.463 42.059 0.025 0.000 0.896 151 L HN 0.120 nan 8.230 nan 0.000 0.432 152 E N 0.137 120.295 120.200 -0.071 0.000 2.118 152 E HA -0.250 4.100 4.350 -0.000 0.000 0.195 152 E C 1.948 178.487 176.600 -0.101 0.000 0.992 152 E CA 1.949 58.305 56.400 -0.073 0.000 0.804 152 E CB -0.232 29.437 29.700 -0.052 0.000 0.741 152 E HN 0.685 nan 8.360 nan 0.000 0.458 153 E N -0.113 120.023 120.200 -0.107 0.000 2.047 153 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 153 E C 2.263 178.775 176.600 -0.147 0.000 0.987 153 E CA 1.338 57.675 56.400 -0.106 0.000 0.799 153 E CB -0.199 29.446 29.700 -0.093 0.000 0.752 153 E HN 0.284 nan 8.360 nan 0.000 0.449 154 L N 0.078 121.187 121.223 -0.191 0.000 2.141 154 L HA -0.070 4.269 4.340 -0.000 0.000 0.209 154 L C 1.723 178.227 176.870 -0.610 0.000 1.094 154 L CA 0.897 55.546 54.840 -0.318 0.000 0.763 154 L CB 0.004 41.907 42.059 -0.260 0.000 0.908 154 L HN 0.062 nan 8.230 nan 0.000 0.437 155 A N -0.587 121.930 122.820 -0.505 0.000 2.749 155 A HA 0.286 4.606 4.320 -0.000 0.000 0.299 155 A C 0.662 178.121 177.584 -0.208 0.000 1.105 155 A CA -0.332 51.417 52.037 -0.479 0.000 0.987 155 A CB -0.240 18.525 19.000 -0.392 0.000 1.180 155 A HN 0.240 nan 8.150 nan 0.000 0.528 156 S N -0.596 115.006 115.700 -0.164 0.000 2.552 156 S HA 0.408 4.877 4.470 -0.000 0.000 0.289 156 S C 1.321 175.882 174.600 -0.065 0.000 1.304 156 S CA 0.582 58.726 58.200 -0.093 0.000 1.063 156 S CB 0.785 63.939 63.200 -0.076 0.000 0.848 156 S HN 1.998 nan 8.310 nan 0.000 0.499 157 G N 2.271 111.046 108.800 -0.043 0.000 2.199 157 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.254 157 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.254 157 G C 0.147 175.035 174.900 -0.020 0.000 0.982 157 G CA -0.063 45.021 45.100 -0.027 0.000 0.632 157 G HN 0.786 nan 8.290 nan 0.000 0.529 158 R N 0.763 121.249 120.500 -0.025 0.000 2.349 158 R HA 0.353 4.693 4.340 -0.000 0.000 0.299 158 R C -0.151 176.142 176.300 -0.012 0.000 1.027 158 R CA -0.834 55.261 56.100 -0.009 0.000 0.958 158 R CB 0.389 30.696 30.300 0.011 0.000 1.047 158 R HN 0.208 nan 8.270 nan 0.000 0.468 159 N N 2.357 121.046 118.700 -0.019 0.000 2.513 159 N HA 0.035 4.775 4.740 -0.000 0.000 0.268 159 N C -0.221 175.253 175.510 -0.059 0.000 1.180 159 N CA 0.184 53.211 53.050 -0.038 0.000 0.948 159 N CB 0.800 39.257 38.487 -0.050 0.000 1.083 159 N HN 0.284 nan 8.380 nan 0.000 0.455 160 Q N 1.452 121.202 119.800 -0.083 0.000 2.274 160 Q HA 0.500 4.840 4.340 -0.000 0.000 0.260 160 Q C -0.406 175.337 176.000 -0.429 0.000 0.974 160 Q CA -0.438 55.286 55.803 -0.132 0.000 0.876 160 Q CB 1.979 30.727 28.738 0.016 0.000 1.297 160 Q HN 0.435 nan 8.270 nan 0.000 0.446 161 M N 1.246 120.578 119.600 -0.446 0.000 2.724 161 M HA 0.415 4.894 4.480 -0.000 0.000 0.310 161 M C -1.525 174.431 176.300 -0.574 0.000 1.217 161 M CA -0.596 54.303 55.300 -0.668 0.000 0.894 161 M CB 1.519 33.923 32.600 -0.326 0.000 1.719 161 M HN 0.464 nan 8.290 nan 0.000 0.479 162 Y N 0.249 120.528 120.300 -0.035 0.000 2.805 162 Y HA 0.371 4.920 4.550 -0.001 0.000 0.339 162 Y C -2.171 173.711 175.900 -0.030 0.000 1.012 162 Y CA -2.715 55.365 58.100 -0.033 0.000 1.262 162 Y CB -0.373 38.077 38.460 -0.017 0.000 1.100 162 Y HN 0.478 nan 8.280 nan 0.000 0.559 163 P HA -0.147 nan 4.420 nan 0.000 0.222 163 P C 1.244 178.599 177.300 0.091 0.000 1.147 163 P CA 1.576 64.688 63.100 0.019 0.000 0.790 163 P CB 0.312 31.976 31.700 -0.061 0.000 0.780 164 H N -1.209 117.866 119.070 0.008 0.000 2.548 164 H HA 0.204 4.760 4.556 -0.001 0.000 0.265 164 H C 0.779 176.134 175.328 0.046 0.000 0.969 164 H CA 0.420 56.485 56.048 0.027 0.000 1.155 164 H CB -0.580 29.188 29.762 0.010 0.000 1.394 164 H HN 0.018 nan 8.280 nan 0.000 0.570 165 L N 1.066 122.319 121.223 0.050 0.000 3.029 165 L HA 0.200 4.540 4.340 -0.000 0.000 0.231 165 L C 0.132 177.004 176.870 0.002 0.000 1.327 165 L CA 0.055 54.903 54.840 0.013 0.000 1.166 165 L CB 0.140 42.246 42.059 0.078 0.000 1.532 165 L HN -0.030 nan 8.230 nan 0.000 0.473 166 K N 0.779 121.151 120.400 -0.046 0.000 2.934 166 K HA 0.128 4.447 4.320 -0.000 0.000 0.210 166 K C -0.276 176.281 176.600 -0.073 0.000 1.122 166 K CA -0.246 56.011 56.287 -0.049 0.000 1.033 166 K CB 0.318 32.788 32.500 -0.050 0.000 0.779 166 K HN 0.152 nan 8.250 nan 0.000 0.459 167 D N 0.751 121.113 120.400 -0.064 0.000 2.746 167 D HA -0.173 4.467 4.640 -0.000 0.000 0.241 167 D C -0.358 175.931 176.300 -0.018 0.000 1.140 167 D CA 0.384 54.359 54.000 -0.042 0.000 0.707 167 D CB -1.475 39.305 40.800 -0.033 0.000 1.034 167 D HN 0.276 nan 8.370 nan 0.000 0.423 168 c N 0.000 118.573 118.600 -0.045 0.000 2.653 168 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 168 c CA 0.000 56.383 56.329 0.091 0.000 1.963 168 c CB 0.000 42.450 42.510 -0.100 0.000 2.134 168 c HN 0.000 nan 8.230 nan 0.000 0.568