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 1qzh_1_D DATA FIRST_RESID 5 DATA SEQUENCE VIDSLQLNEL LNAGEYKIGE LTFQSIRSSQ ELQKKNTIVN LFGIVKDFTP DATA SEQUENCE SRQSLHGTKD WVTTVYLWDP TCDTSSIGLQ IHLFSKQGND LPVIKQVGQP DATA SEQUENCE LLLHQITLRS YRDRTQGLSK DQFRYALWPD FSSNSKDTLC PQPMPRLMKT DATA SEQUENCE GDKEEQFALL LNKIWDEQTN 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.087 176.094 -0.012 0.000 1.182 5 V CA 0.000 62.295 62.300 -0.009 0.000 1.235 5 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 6 I N -1.082 119.481 120.570 -0.012 0.000 2.460 6 I HA 0.930 5.101 4.170 0.002 0.000 0.298 6 I C 0.074 176.167 176.117 -0.040 0.000 0.989 6 I CA -0.685 60.606 61.300 -0.014 0.000 1.173 6 I CB 1.675 39.681 38.000 0.009 0.000 1.338 6 I HN 0.388 nan 8.210 nan 0.000 0.456 7 D N 3.432 123.806 120.400 -0.043 0.000 2.539 7 D HA 0.148 4.789 4.640 0.002 0.000 0.280 7 D C 1.108 177.365 176.300 -0.073 0.000 1.208 7 D CA -0.208 53.757 54.000 -0.058 0.000 1.088 7 D CB 0.533 41.306 40.800 -0.046 0.000 1.149 7 D HN 0.634 nan 8.370 nan 0.000 0.596 8 S N -1.223 114.433 115.700 -0.073 0.000 2.474 8 S HA -0.131 4.340 4.470 0.002 0.000 0.235 8 S C 1.720 176.281 174.600 -0.066 0.000 0.997 8 S CA 0.345 58.498 58.200 -0.079 0.000 0.949 8 S CB -0.426 62.735 63.200 -0.065 0.000 0.766 8 S HN 0.423 nan 8.310 nan 0.000 0.517 9 L N 1.109 122.301 121.223 -0.051 0.000 2.202 9 L HA 0.259 4.600 4.340 0.002 0.000 0.205 9 L C 2.482 179.326 176.870 -0.042 0.000 1.083 9 L CA 1.422 56.237 54.840 -0.042 0.000 0.790 9 L CB -0.738 41.303 42.059 -0.031 0.000 0.942 9 L HN 0.230 nan 8.230 nan 0.000 0.452 10 Q N -0.614 119.162 119.800 -0.040 0.000 2.119 10 Q HA -0.180 4.161 4.340 0.002 0.000 0.201 10 Q C 2.260 178.233 176.000 -0.046 0.000 0.972 10 Q CA 1.694 57.478 55.803 -0.032 0.000 0.847 10 Q CB -0.216 28.511 28.738 -0.019 0.000 0.903 10 Q HN 0.570 nan 8.270 nan 0.000 0.433 11 L N 1.057 122.241 121.223 -0.066 0.000 1.989 11 L HA -0.261 4.080 4.340 0.002 0.000 0.211 11 L C 1.842 178.638 176.870 -0.123 0.000 1.071 11 L CA 1.379 56.161 54.840 -0.097 0.000 0.749 11 L CB -0.257 41.690 42.059 -0.188 0.000 0.890 11 L HN 0.256 nan 8.230 nan 0.000 0.431 12 N N -0.001 118.638 118.700 -0.102 0.000 2.120 12 N HA -0.218 4.523 4.740 0.002 0.000 0.188 12 N C 1.603 177.070 175.510 -0.072 0.000 1.024 12 N CA 1.750 54.747 53.050 -0.089 0.000 0.852 12 N CB -0.275 38.174 38.487 -0.062 0.000 1.003 12 N HN 0.543 nan 8.380 nan 0.000 0.424 13 E N 1.167 121.334 120.200 -0.056 0.000 2.021 13 E HA -0.172 4.179 4.350 0.002 0.000 0.200 13 E C 2.220 178.797 176.600 -0.039 0.000 1.015 13 E CA 0.996 57.374 56.400 -0.036 0.000 0.824 13 E CB -0.297 29.388 29.700 -0.024 0.000 0.762 13 E HN 0.270 nan 8.360 nan 0.000 0.454 14 L N 0.812 121.995 121.223 -0.066 0.000 1.944 14 L HA -0.271 4.070 4.340 0.002 0.000 0.218 14 L C 2.710 179.521 176.870 -0.100 0.000 1.075 14 L CA 1.290 56.081 54.840 -0.082 0.000 0.767 14 L CB -0.853 41.086 42.059 -0.200 0.000 0.890 14 L HN 0.189 nan 8.230 nan 0.000 0.434 15 L N 0.008 121.092 121.223 -0.232 0.000 2.010 15 L HA -0.283 4.058 4.340 0.002 0.000 0.219 15 L C 1.954 178.813 176.870 -0.018 0.000 1.077 15 L CA 1.382 56.133 54.840 -0.148 0.000 0.773 15 L CB -0.840 41.113 42.059 -0.176 0.000 0.892 15 L HN 0.448 nan 8.230 nan 0.000 0.436 16 N N 0.206 118.888 118.700 -0.031 0.000 2.680 16 N HA -0.062 4.680 4.740 0.002 0.000 0.197 16 N C 1.046 176.568 175.510 0.020 0.000 1.288 16 N CA 0.971 54.018 53.050 -0.005 0.000 0.924 16 N CB 0.105 38.584 38.487 -0.014 0.000 1.025 16 N HN 0.364 nan 8.380 nan 0.000 0.447 17 A N -1.028 121.820 122.820 0.045 0.000 2.469 17 A HA 0.556 4.877 4.320 0.002 0.000 0.245 17 A C 1.556 179.192 177.584 0.087 0.000 1.221 17 A CA 0.613 52.687 52.037 0.062 0.000 0.946 17 A CB 0.336 19.378 19.000 0.069 0.000 1.049 17 A HN 0.292 nan 8.150 nan 0.000 0.529 18 G N 0.028 108.895 108.800 0.111 0.000 5.259 18 G HA2 -0.244 3.717 3.960 0.002 0.000 0.288 18 G HA3 -0.244 3.717 3.960 0.002 0.000 0.288 18 G C 0.125 175.138 174.900 0.189 0.000 1.534 18 G CA 0.227 45.400 45.100 0.122 0.000 1.031 18 G HN 0.548 nan 8.290 nan 0.000 0.724 19 E N 0.476 120.767 120.200 0.152 0.000 2.250 19 E HA 0.641 4.992 4.350 0.002 0.000 0.269 19 E C -0.594 176.145 176.600 0.231 0.000 1.018 19 E CA -0.237 56.238 56.400 0.126 0.000 0.873 19 E CB 1.476 31.202 29.700 0.044 0.000 1.134 19 E HN 0.835 nan 8.360 nan 0.000 0.403 20 Y N -2.862 117.489 120.300 0.086 0.000 2.604 20 Y HA 0.608 5.159 4.550 0.002 0.000 0.331 20 Y C -1.113 174.855 175.900 0.114 0.000 1.158 20 Y CA -1.277 56.864 58.100 0.068 0.000 1.056 20 Y CB 0.203 38.684 38.460 0.035 0.000 1.330 20 Y HN 0.384 nan 8.280 nan 0.000 0.457 21 K N 2.223 122.733 120.400 0.183 0.000 2.203 21 K HA 0.923 5.244 4.320 0.002 0.000 0.251 21 K C -1.606 175.098 176.600 0.174 0.000 0.944 21 K CA -0.614 55.755 56.287 0.137 0.000 0.829 21 K CB 1.837 34.383 32.500 0.077 0.000 1.125 21 K HN 0.833 nan 8.250 nan 0.000 0.430 22 I N 1.795 122.489 120.570 0.206 0.000 2.586 22 I HA 0.524 4.696 4.170 0.002 0.000 0.288 22 I C 0.840 177.071 176.117 0.191 0.000 1.147 22 I CA -0.167 61.204 61.300 0.118 0.000 1.047 22 I CB 1.819 39.769 38.000 -0.083 0.000 1.244 22 I HN 1.163 nan 8.210 nan 0.000 0.429 23 G N 5.684 114.555 108.800 0.118 0.000 2.531 23 G HA2 -0.273 3.688 3.960 0.002 0.000 0.274 23 G HA3 -0.273 3.688 3.960 0.002 0.000 0.274 23 G C 0.167 175.111 174.900 0.073 0.000 1.159 23 G CA 0.264 45.426 45.100 0.103 0.000 0.969 23 G HN 0.627 nan 8.290 nan 0.000 0.554 24 E N 0.496 120.724 120.200 0.047 0.000 2.451 24 E HA 0.528 4.879 4.350 0.002 0.000 0.194 24 E C 0.433 177.011 176.600 -0.036 0.000 1.027 24 E CA 0.063 56.465 56.400 0.003 0.000 0.914 24 E CB 0.298 29.987 29.700 -0.017 0.000 1.054 24 E HN 0.472 nan 8.360 nan 0.000 0.461 25 L N -0.063 121.146 121.223 -0.023 0.000 2.362 25 L HA 0.502 4.844 4.340 0.002 0.000 0.271 25 L C -0.154 176.579 176.870 -0.228 0.000 1.002 25 L CA -0.851 53.876 54.840 -0.189 0.000 0.818 25 L CB 2.284 44.121 42.059 -0.370 0.000 1.298 25 L HN -0.182 nan 8.230 nan 0.000 0.420 26 T N 1.928 116.281 114.554 -0.335 0.000 2.767 26 T HA 0.568 4.920 4.350 0.002 0.000 0.288 26 T C -0.579 173.803 174.700 -0.530 0.000 0.963 26 T CA -0.116 61.817 62.100 -0.279 0.000 1.019 26 T CB 0.343 69.112 68.868 -0.166 0.000 0.923 26 T HN 0.087 nan 8.240 nan 0.000 0.468 27 F N 1.608 121.265 119.950 -0.488 0.000 2.523 27 F HA 0.605 5.133 4.527 0.002 0.000 0.329 27 F C 0.471 175.981 175.800 -0.484 0.000 1.061 27 F CA -1.153 56.518 58.000 -0.549 0.000 0.967 27 F CB 1.618 40.121 39.000 -0.828 0.000 1.218 27 F HN 0.272 nan 8.300 nan 0.000 0.480 28 Q N 0.909 120.712 119.800 0.004 0.000 2.316 28 Q HA 0.418 4.760 4.340 0.002 0.000 0.264 28 Q C -0.618 175.521 176.000 0.232 0.000 0.987 28 Q CA -0.719 55.135 55.803 0.086 0.000 0.852 28 Q CB 1.715 30.489 28.738 0.060 0.000 1.287 28 Q HN 0.689 nan 8.270 nan 0.000 0.448 29 S N 3.740 119.612 115.700 0.286 0.000 2.585 29 S HA 0.160 4.631 4.470 0.002 0.000 0.273 29 S C 1.275 175.963 174.600 0.146 0.000 1.339 29 S CA -0.675 57.689 58.200 0.274 0.000 1.028 29 S CB 0.464 63.779 63.200 0.192 0.000 0.906 29 S HN 0.653 nan 8.310 nan 0.000 0.528 30 I N 1.010 121.636 120.570 0.095 0.000 2.151 30 I HA -0.152 4.019 4.170 0.002 0.000 0.243 30 I C 2.735 178.875 176.117 0.038 0.000 1.080 30 I CA 1.563 62.895 61.300 0.053 0.000 1.339 30 I CB -1.462 36.533 38.000 -0.008 0.000 1.039 30 I HN 0.748 nan 8.210 nan 0.000 0.409 31 R N 1.959 122.467 120.500 0.014 0.000 2.097 31 R HA -0.180 4.161 4.340 0.002 0.000 0.236 31 R C 2.577 178.899 176.300 0.037 0.000 1.135 31 R CA 2.434 58.544 56.100 0.017 0.000 0.934 31 R CB -0.921 29.380 30.300 0.001 0.000 0.846 31 R HN 0.519 nan 8.270 nan 0.000 0.431 32 S N -1.025 114.705 115.700 0.050 0.000 2.469 32 S HA -0.050 4.421 4.470 0.002 0.000 0.238 32 S C 1.956 176.586 174.600 0.050 0.000 0.998 32 S CA 1.216 59.447 58.200 0.052 0.000 0.957 32 S CB -0.166 63.073 63.200 0.065 0.000 0.764 32 S HN 0.274 nan 8.310 nan 0.000 0.514 33 S N 2.055 117.789 115.700 0.055 0.000 2.377 33 S HA -0.003 4.468 4.470 0.002 0.000 0.223 33 S C 1.836 176.461 174.600 0.043 0.000 1.030 33 S CA 0.747 58.977 58.200 0.049 0.000 0.970 33 S CB -0.333 62.900 63.200 0.056 0.000 0.830 33 S HN 0.655 nan 8.310 nan 0.000 0.473 34 Q N 1.006 120.833 119.800 0.045 0.000 2.515 34 Q HA 0.015 4.357 4.340 0.002 0.000 0.214 34 Q C -0.100 175.924 176.000 0.040 0.000 0.971 34 Q CA 0.342 56.172 55.803 0.045 0.000 0.952 34 Q CB -0.279 28.490 28.738 0.051 0.000 0.999 34 Q HN 0.602 nan 8.270 nan 0.000 0.524 35 E N 1.504 121.725 120.200 0.036 0.000 2.860 35 E HA 0.018 4.369 4.350 0.002 0.000 0.318 35 E C -0.479 176.138 176.600 0.029 0.000 1.481 35 E CA -0.204 56.214 56.400 0.031 0.000 1.613 35 E CB -0.596 29.122 29.700 0.030 0.000 1.279 35 E HN 0.342 nan 8.360 nan 0.000 0.489 36 L N 2.342 123.584 121.223 0.032 0.000 4.053 36 L HA -0.262 4.080 4.340 0.002 0.000 0.479 36 L C 0.239 177.125 176.870 0.026 0.000 0.886 36 L CA 0.793 55.652 54.840 0.031 0.000 0.766 36 L CB -0.655 41.422 42.059 0.029 0.000 1.153 36 L HN 0.289 nan 8.230 nan 0.000 0.861 37 Q N 3.016 122.832 119.800 0.027 0.000 2.322 37 Q HA 0.148 4.489 4.340 0.002 0.000 0.265 37 Q C 0.789 176.803 176.000 0.023 0.000 0.985 37 Q CA -0.392 55.425 55.803 0.022 0.000 0.849 37 Q CB 2.112 30.862 28.738 0.020 0.000 1.274 37 Q HN 0.399 nan 8.270 nan 0.000 0.449 38 K N 2.636 123.047 120.400 0.020 0.000 2.026 38 K HA -0.057 4.264 4.320 0.002 0.000 0.208 38 K C -0.110 176.500 176.600 0.017 0.000 1.048 38 K CA 1.155 57.454 56.287 0.019 0.000 0.929 38 K CB 0.323 32.833 32.500 0.016 0.000 0.713 38 K HN 0.349 nan 8.250 nan 0.000 0.439 39 K N 2.476 122.884 120.400 0.014 0.000 2.383 39 K HA 0.049 4.370 4.320 0.002 0.000 0.286 39 K C -0.723 175.883 176.600 0.011 0.000 1.051 39 K CA -0.008 56.285 56.287 0.011 0.000 0.974 39 K CB 0.458 32.962 32.500 0.008 0.000 0.968 39 K HN 0.291 nan 8.250 nan 0.000 0.475 40 N N 3.016 121.721 118.700 0.009 0.000 2.400 40 N HA -0.000 4.741 4.740 0.002 0.000 0.267 40 N C -0.399 175.112 175.510 0.001 0.000 1.208 40 N CA -0.033 53.021 53.050 0.008 0.000 0.951 40 N CB 0.472 38.963 38.487 0.007 0.000 1.227 40 N HN 0.491 nan 8.380 nan 0.000 0.488 41 T N -0.229 114.325 114.554 0.000 0.000 2.929 41 T HA 0.514 4.866 4.350 0.002 0.000 0.284 41 T C 0.341 175.032 174.700 -0.014 0.000 1.014 41 T CA -0.771 61.325 62.100 -0.007 0.000 1.051 41 T CB 1.496 70.361 68.868 -0.005 0.000 1.028 41 T HN 0.179 nan 8.240 nan 0.000 0.485 42 I N 2.465 123.020 120.570 -0.025 0.000 2.359 42 I HA 0.565 4.736 4.170 0.002 0.000 0.294 42 I C 0.230 176.316 176.117 -0.052 0.000 0.987 42 I CA -0.988 60.288 61.300 -0.041 0.000 1.225 42 I CB 1.405 39.373 38.000 -0.052 0.000 1.366 42 I HN 0.657 nan 8.210 nan 0.000 0.466 43 V N 3.053 122.934 119.914 -0.055 0.000 3.156 43 V HA 0.659 4.781 4.120 0.002 0.000 0.310 43 V C -1.018 175.032 176.094 -0.074 0.000 1.234 43 V CA -0.893 61.369 62.300 -0.063 0.000 1.065 43 V CB 2.338 34.145 31.823 -0.028 0.000 1.088 43 V HN 0.665 nan 8.190 nan 0.000 0.451 44 N N 0.791 119.426 118.700 -0.108 0.000 2.269 44 N HA 0.805 5.546 4.740 0.002 0.000 0.304 44 N C -1.282 174.299 175.510 0.119 0.000 1.072 44 N CA -0.302 52.681 53.050 -0.113 0.000 0.802 44 N CB 2.237 40.395 38.487 -0.548 0.000 1.348 44 N HN 0.723 nan 8.380 nan 0.000 0.484 45 L N 0.762 122.179 121.223 0.324 0.000 2.350 45 L HA 0.630 4.971 4.340 0.002 0.000 0.260 45 L C -1.087 176.132 176.870 0.583 0.000 1.015 45 L CA -0.851 54.253 54.840 0.439 0.000 0.821 45 L CB 2.570 44.774 42.059 0.242 0.000 1.370 45 L HN 0.446 nan 8.230 nan 0.000 0.416 46 F N 0.441 120.597 119.950 0.343 0.000 2.607 46 F HA 0.684 5.212 4.527 0.002 0.000 0.322 46 F C -0.103 175.842 175.800 0.242 0.000 1.176 46 F CA -0.321 57.829 58.000 0.250 0.000 0.977 46 F CB 2.057 41.039 39.000 -0.030 0.000 1.242 46 F HN 0.555 nan 8.300 nan 0.000 0.465 47 G N 5.019 114.175 108.800 0.592 0.000 2.570 47 G HA2 0.446 4.407 3.960 0.002 0.000 0.310 47 G HA3 0.446 4.407 3.960 0.002 0.000 0.310 47 G C -2.120 172.935 174.900 0.259 0.000 1.266 47 G CA -0.730 44.552 45.100 0.304 0.000 0.825 47 G HN 0.308 nan 8.290 nan 0.000 0.483 48 I N 0.965 121.657 120.570 0.203 0.000 2.460 48 I HA 0.374 4.545 4.170 0.002 0.000 0.298 48 I C 0.309 176.427 176.117 0.001 0.000 0.989 48 I CA -0.900 60.419 61.300 0.030 0.000 1.173 48 I CB 1.569 39.471 38.000 -0.162 0.000 1.338 48 I HN 0.118 nan 8.210 nan 0.000 0.456 49 V N 6.956 126.815 119.914 -0.092 0.000 2.381 49 V HA 0.018 4.140 4.120 0.002 0.000 0.257 49 V C 1.397 177.455 176.094 -0.061 0.000 1.057 49 V CA -0.058 62.228 62.300 -0.024 0.000 1.013 49 V CB 0.506 32.290 31.823 -0.065 0.000 1.069 49 V HN 0.722 nan 8.190 nan 0.000 0.484 50 K N 3.535 123.980 120.400 0.075 0.000 2.116 50 K HA 0.013 4.334 4.320 0.002 0.000 0.203 50 K C 0.462 177.157 176.600 0.158 0.000 1.052 50 K CA 1.193 57.539 56.287 0.098 0.000 0.952 50 K CB 0.140 32.769 32.500 0.215 0.000 0.729 50 K HN 0.777 nan 8.250 nan 0.000 0.446 51 D N -2.153 118.403 120.400 0.260 0.000 2.683 51 D HA 0.291 4.933 4.640 0.002 0.000 0.246 51 D C -1.549 175.039 176.300 0.480 0.000 1.238 51 D CA -0.639 53.523 54.000 0.270 0.000 0.759 51 D CB 0.768 41.594 40.800 0.044 0.000 1.349 51 D HN -0.057 nan 8.370 nan 0.000 0.426 52 F N -1.489 118.554 119.950 0.155 0.000 2.713 52 F HA 0.746 5.274 4.527 0.001 0.000 0.311 52 F C -1.368 174.497 175.800 0.108 0.000 1.141 52 F CA -0.781 57.300 58.000 0.136 0.000 0.939 52 F CB 1.720 40.752 39.000 0.052 0.000 1.325 52 F HN 0.098 nan 8.300 nan 0.000 0.453 53 T N 2.412 117.081 114.554 0.193 0.000 2.812 53 T HA 0.518 4.869 4.350 0.002 0.000 0.282 53 T C -2.822 171.995 174.700 0.195 0.000 0.990 53 T CA -1.356 60.795 62.100 0.085 0.000 0.960 53 T CB 1.734 70.662 68.868 0.100 0.000 0.948 53 T HN 0.344 nan 8.240 nan 0.000 0.438 54 P HA 0.144 nan 4.420 nan 0.000 0.269 54 P C -0.420 176.975 177.300 0.157 0.000 1.217 54 P CA -0.347 62.873 63.100 0.201 0.000 0.783 54 P CB 0.342 32.135 31.700 0.155 0.000 0.898 55 S N 2.357 118.148 115.700 0.152 0.000 2.515 55 S HA 0.150 4.621 4.470 0.002 0.000 0.285 55 S C 0.384 175.182 174.600 0.330 0.000 1.265 55 S CA -0.148 58.174 58.200 0.202 0.000 1.079 55 S CB -0.510 62.766 63.200 0.126 0.000 0.877 55 S HN 0.380 nan 8.310 nan 0.000 0.493 56 R N 2.596 123.302 120.500 0.343 0.000 2.771 56 R HA 0.448 4.789 4.340 0.002 0.000 0.274 56 R C -1.138 175.170 176.300 0.014 0.000 0.987 56 R CA -1.009 55.243 56.100 0.254 0.000 0.908 56 R CB 1.215 31.574 30.300 0.099 0.000 1.213 56 R HN 0.570 nan 8.270 nan 0.000 0.468 57 Q N 1.460 120.961 119.800 -0.498 0.000 2.293 57 Q HA 0.239 4.580 4.340 0.002 0.000 0.251 57 Q C -0.755 175.021 176.000 -0.373 0.000 0.930 57 Q CA -0.350 54.914 55.803 -0.898 0.000 0.893 57 Q CB 1.307 29.218 28.738 -1.379 0.000 1.215 57 Q HN 0.680 nan 8.270 nan 0.000 0.425 58 S N 3.641 119.187 115.700 -0.257 0.000 2.572 58 S HA 0.103 4.574 4.470 0.002 0.000 0.279 58 S C 0.834 175.356 174.600 -0.130 0.000 1.341 58 S CA -0.308 57.833 58.200 -0.098 0.000 1.043 58 S CB 0.486 63.684 63.200 -0.004 0.000 0.887 58 S HN 0.659 nan 8.310 nan 0.000 0.516 59 L N 1.582 122.776 121.223 -0.049 0.000 2.592 59 L HA 0.230 4.571 4.340 0.002 0.000 0.227 59 L C 0.104 176.695 176.870 -0.465 0.000 1.127 59 L CA 0.482 55.210 54.840 -0.186 0.000 0.884 59 L CB -0.300 41.696 42.059 -0.106 0.000 1.065 59 L HN 0.636 nan 8.230 nan 0.000 0.457 60 H N -1.776 117.251 119.070 -0.072 0.000 3.038 60 H HA 0.658 5.216 4.556 0.003 0.000 0.289 60 H C 0.665 175.950 175.328 -0.072 0.000 1.510 60 H CA -0.174 55.837 56.048 -0.063 0.000 1.227 60 H CB 0.323 30.054 29.762 -0.052 0.000 1.880 60 H HN -0.018 nan 8.280 nan 0.000 0.594 61 G N -0.333 108.514 108.800 0.079 0.000 2.582 61 G HA2 -0.367 3.594 3.960 0.002 0.000 0.288 61 G HA3 -0.367 3.594 3.960 0.002 0.000 0.288 61 G C 1.171 176.046 174.900 -0.041 0.000 1.247 61 G CA 1.100 46.197 45.100 -0.006 0.000 0.972 61 G HN 1.177 nan 8.290 nan 0.000 0.557 62 T N -1.214 113.300 114.554 -0.067 0.000 3.163 62 T HA 0.288 4.639 4.350 0.002 0.000 0.260 62 T C 0.969 175.627 174.700 -0.070 0.000 1.156 62 T CA 1.326 63.386 62.100 -0.066 0.000 1.072 62 T CB -0.328 68.495 68.868 -0.075 0.000 0.937 62 T HN 1.201 nan 8.240 nan 0.000 0.528 63 K N 1.670 122.023 120.400 -0.078 0.000 3.278 63 K HA -0.130 4.191 4.320 0.002 0.000 0.270 63 K C -0.919 175.599 176.600 -0.137 0.000 0.955 63 K CA 0.590 56.808 56.287 -0.115 0.000 0.723 63 K CB -1.382 31.031 32.500 -0.144 0.000 1.382 63 K HN 0.589 nan 8.250 nan 0.000 0.461 64 D N -0.433 119.938 120.400 -0.049 0.000 2.312 64 D HA 0.158 4.799 4.640 0.002 0.000 0.248 64 D C 0.507 176.825 176.300 0.030 0.000 1.086 64 D CA -0.211 53.813 54.000 0.040 0.000 0.948 64 D CB 0.437 41.339 40.800 0.170 0.000 1.162 64 D HN 0.072 nan 8.370 nan 0.000 0.446 65 W N 0.544 121.935 121.300 0.151 0.000 2.216 65 W HA 0.323 4.983 4.660 0.000 0.000 0.326 65 W C 0.227 176.804 176.519 0.096 0.000 1.319 65 W CA -0.194 57.213 57.345 0.105 0.000 1.213 65 W CB 0.587 30.093 29.460 0.076 0.000 1.171 65 W HN -0.100 nan 8.180 nan 0.000 0.557 66 V N 4.148 124.186 119.914 0.208 0.000 2.733 66 V HA 0.653 4.775 4.120 0.002 0.000 0.306 66 V C -0.934 175.140 176.094 -0.034 0.000 1.084 66 V CA -0.455 61.790 62.300 -0.092 0.000 0.905 66 V CB 2.182 33.814 31.823 -0.318 0.000 1.010 66 V HN 0.438 nan 8.190 nan 0.000 0.424 67 T N 4.299 118.790 114.554 -0.105 0.000 2.861 67 T HA 0.657 5.008 4.350 0.002 0.000 0.287 67 T C -0.616 174.031 174.700 -0.088 0.000 1.003 67 T CA -0.134 61.948 62.100 -0.030 0.000 0.977 67 T CB 1.346 70.211 68.868 -0.005 0.000 0.996 67 T HN 0.855 nan 8.240 nan 0.000 0.448 68 T N 3.878 118.427 114.554 -0.008 0.000 2.797 68 T HA 0.667 5.019 4.350 0.002 0.000 0.279 68 T C -0.311 174.349 174.700 -0.067 0.000 0.991 68 T CA -0.592 61.462 62.100 -0.076 0.000 0.979 68 T CB 1.093 69.971 68.868 0.018 0.000 0.943 68 T HN 0.750 nan 8.240 nan 0.000 0.444 69 V N 0.960 120.735 119.914 -0.232 0.000 2.962 69 V HA 0.728 4.850 4.120 0.002 0.000 0.313 69 V C -1.876 174.019 176.094 -0.331 0.000 1.099 69 V CA -1.214 61.021 62.300 -0.109 0.000 0.971 69 V CB 1.628 33.417 31.823 -0.056 0.000 1.028 69 V HN 0.786 nan 8.190 nan 0.000 0.430 70 Y N 3.043 123.373 120.300 0.051 0.000 2.345 70 Y HA 0.646 5.197 4.550 0.002 0.000 0.331 70 Y C 0.069 176.029 175.900 0.099 0.000 0.959 70 Y CA -0.620 57.516 58.100 0.060 0.000 1.204 70 Y CB 1.664 40.170 38.460 0.077 0.000 1.135 70 Y HN 0.559 nan 8.280 nan 0.000 0.477 71 L N 3.409 124.736 121.223 0.173 0.000 2.326 71 L HA 0.285 4.626 4.340 0.002 0.000 0.278 71 L C -0.719 176.314 176.870 0.271 0.000 1.092 71 L CA -0.385 54.570 54.840 0.193 0.000 0.810 71 L CB 1.088 43.228 42.059 0.136 0.000 1.153 71 L HN 0.744 nan 8.230 nan 0.000 0.439 72 W N 5.045 126.394 121.300 0.081 0.000 2.844 72 W HA 0.463 5.124 4.660 0.002 0.000 0.340 72 W C -1.157 175.411 176.519 0.082 0.000 1.093 72 W CA -0.334 57.067 57.345 0.094 0.000 1.212 72 W CB 1.535 31.062 29.460 0.111 0.000 1.422 72 W HN 0.540 nan 8.180 nan 0.000 0.515 73 D N 3.167 122.918 120.400 -1.081 0.000 2.615 73 D HA 0.408 5.049 4.640 0.002 0.000 0.267 73 D C -2.500 172.768 176.300 -1.719 0.000 1.236 73 D CA -1.848 51.481 54.000 -1.117 0.000 0.839 73 D CB 1.567 42.137 40.800 -0.384 0.000 1.380 73 D HN 0.118 nan 8.370 nan 0.000 0.433 74 P HA -0.159 nan 4.420 nan 0.000 0.217 74 P C 1.191 178.285 177.300 -0.344 0.000 1.151 74 P CA 2.828 65.606 63.100 -0.536 0.000 0.849 74 P CB -0.167 31.375 31.700 -0.264 0.000 0.787 75 T N -5.066 109.301 114.554 -0.310 0.000 3.228 75 T HA -0.021 4.330 4.350 0.002 0.000 0.261 75 T C 0.595 175.208 174.700 -0.144 0.000 1.171 75 T CA 0.196 62.197 62.100 -0.166 0.000 1.056 75 T CB -1.471 67.333 68.868 -0.105 0.000 0.938 75 T HN 0.009 nan 8.240 nan 0.000 0.539 76 C N 2.162 121.317 119.300 -0.242 0.000 2.595 76 C HA 0.542 5.003 4.460 0.002 0.000 0.338 76 C C -0.046 175.036 174.990 0.153 0.000 1.219 76 C CA -1.328 57.642 59.018 -0.080 0.000 1.811 76 C CB 1.633 29.263 27.740 -0.183 0.000 2.313 76 C HN 0.543 nan 8.230 nan 0.000 0.499 77 D N 1.191 121.729 120.400 0.230 0.000 2.308 77 D HA 0.281 4.922 4.640 0.002 0.000 0.251 77 D C 0.961 177.509 176.300 0.413 0.000 1.127 77 D CA 0.046 54.199 54.000 0.256 0.000 0.876 77 D CB 0.699 41.592 40.800 0.154 0.000 1.176 77 D HN 0.870 nan 8.370 nan 0.000 0.446 78 T N 0.024 114.789 114.554 0.351 0.000 3.026 78 T HA -0.124 4.227 4.350 0.002 0.000 0.271 78 T C 1.698 176.439 174.700 0.067 0.000 1.149 78 T CA 2.037 64.240 62.100 0.173 0.000 1.088 78 T CB -0.271 68.602 68.868 0.008 0.000 0.857 78 T HN 0.517 nan 8.240 nan 0.000 0.551 79 S N 0.105 115.879 115.700 0.124 0.000 2.452 79 S HA 0.464 4.935 4.470 0.002 0.000 0.225 79 S C 1.500 176.166 174.600 0.110 0.000 1.057 79 S CA 0.749 58.995 58.200 0.077 0.000 0.949 79 S CB -0.229 63.008 63.200 0.061 0.000 0.836 79 S HN 0.567 nan 8.310 nan 0.000 0.518 80 S N 0.462 116.263 115.700 0.168 0.000 2.554 80 S HA 0.125 4.596 4.470 0.002 0.000 0.290 80 S C 1.066 175.788 174.600 0.203 0.000 1.309 80 S CA -0.078 58.228 58.200 0.176 0.000 1.047 80 S CB -0.030 63.292 63.200 0.204 0.000 0.828 80 S HN 0.296 nan 8.310 nan 0.000 0.509 81 I N 3.613 124.273 120.570 0.151 0.000 2.761 81 I HA 0.299 4.470 4.170 0.002 0.000 0.261 81 I C 1.507 177.779 176.117 0.260 0.000 1.198 81 I CA 1.041 62.417 61.300 0.127 0.000 1.482 81 I CB -1.315 36.679 38.000 -0.011 0.000 1.100 81 I HN 0.979 nan 8.210 nan 0.000 0.445 82 G N 0.748 109.721 108.800 0.288 0.000 2.483 82 G HA2 -0.060 3.901 3.960 0.002 0.000 0.521 82 G HA3 -0.060 3.901 3.960 0.002 0.000 0.521 82 G C -1.184 173.868 174.900 0.253 0.000 1.278 82 G CA -0.615 44.666 45.100 0.302 0.000 0.965 82 G HN 0.189 nan 8.290 nan 0.000 0.504 83 L N 0.593 121.923 121.223 0.178 0.000 2.319 83 L HA 0.636 4.977 4.340 0.002 0.000 0.280 83 L C 0.779 177.646 176.870 -0.006 0.000 1.099 83 L CA -0.137 54.760 54.840 0.094 0.000 0.828 83 L CB 1.313 43.406 42.059 0.056 0.000 1.150 83 L HN 0.776 nan 8.230 nan 0.000 0.442 84 Q N 5.169 124.916 119.800 -0.089 0.000 2.286 84 Q HA 0.477 4.818 4.340 0.002 0.000 0.257 84 Q C -1.375 174.358 176.000 -0.446 0.000 0.941 84 Q CA -0.185 55.346 55.803 -0.454 0.000 0.912 84 Q CB 0.695 29.232 28.738 -0.334 0.000 1.192 84 Q HN 0.746 nan 8.270 nan 0.000 0.410 85 I N 3.890 124.103 120.570 -0.595 0.000 2.499 85 I HA 0.269 4.441 4.170 0.002 0.000 0.288 85 I C -0.870 174.899 176.117 -0.581 0.000 1.048 85 I CA -0.908 60.113 61.300 -0.465 0.000 1.062 85 I CB 1.686 39.511 38.000 -0.291 0.000 1.238 85 I HN 0.579 nan 8.210 nan 0.000 0.426 86 H N 6.942 125.847 119.070 -0.274 0.000 2.556 86 H HA 0.483 5.040 4.556 0.002 0.000 0.310 86 H C -0.706 174.313 175.328 -0.515 0.000 1.057 86 H CA -0.503 55.292 56.048 -0.422 0.000 1.264 86 H CB 1.718 31.251 29.762 -0.382 0.000 1.404 86 H HN 0.355 nan 8.280 nan 0.000 0.462 87 L N 4.882 125.820 121.223 -0.475 0.000 2.265 87 L HA 0.334 4.675 4.340 0.002 0.000 0.289 87 L C -0.341 176.300 176.870 -0.382 0.000 1.033 87 L CA -0.396 54.149 54.840 -0.491 0.000 0.814 87 L CB 0.399 42.152 42.059 -0.510 0.000 1.203 87 L HN 0.331 nan 8.230 nan 0.000 0.423 88 F N 1.131 121.098 119.950 0.028 0.000 2.458 88 F HA 0.529 5.057 4.527 0.001 0.000 0.330 88 F C 0.493 176.447 175.800 0.257 0.000 1.082 88 F CA -0.464 57.616 58.000 0.134 0.000 0.995 88 F CB 2.165 41.209 39.000 0.074 0.000 1.170 88 F HN 0.307 nan 8.300 nan 0.000 0.478 89 S N 1.737 117.710 115.700 0.454 0.000 2.672 89 S HA 0.349 4.820 4.470 0.002 0.000 0.291 89 S C 0.104 174.891 174.600 0.312 0.000 1.145 89 S CA -0.743 57.669 58.200 0.352 0.000 1.013 89 S CB 1.004 64.378 63.200 0.290 0.000 1.017 89 S HN 0.737 nan 8.310 nan 0.000 0.487 90 K N 2.292 122.822 120.400 0.217 0.000 2.379 90 K HA 0.073 4.394 4.320 0.002 0.000 0.194 90 K C 0.893 177.582 176.600 0.150 0.000 1.031 90 K CA 0.291 56.675 56.287 0.162 0.000 1.037 90 K CB 0.206 32.765 32.500 0.098 0.000 0.824 90 K HN 0.712 nan 8.250 nan 0.000 0.516 91 Q N 0.508 120.389 119.800 0.136 0.000 2.375 91 Q HA 0.300 4.641 4.340 0.002 0.000 0.316 91 Q C 0.188 176.239 176.000 0.085 0.000 0.927 91 Q CA -0.283 55.575 55.803 0.091 0.000 1.029 91 Q CB 0.490 29.256 28.738 0.046 0.000 1.202 91 Q HN 0.145 nan 8.270 nan 0.000 0.431 92 G N 2.096 110.994 108.800 0.164 0.000 2.725 92 G HA2 -0.310 3.652 3.960 0.002 0.000 0.220 92 G HA3 -0.310 3.652 3.960 0.002 0.000 0.220 92 G C -1.128 173.683 174.900 -0.148 0.000 1.357 92 G CA -0.448 44.685 45.100 0.055 0.000 0.866 92 G HN 0.591 nan 8.290 nan 0.000 0.548 93 N N 0.810 119.194 118.700 -0.527 0.000 2.663 93 N HA 0.430 5.171 4.740 0.002 0.000 0.250 93 N C 0.314 175.675 175.510 -0.248 0.000 1.129 93 N CA 0.233 52.960 53.050 -0.538 0.000 0.995 93 N CB 0.124 38.029 38.487 -0.970 0.000 1.324 93 N HN 0.580 nan 8.380 nan 0.000 0.512 94 D N 2.514 122.847 120.400 -0.113 0.000 2.501 94 D HA 0.102 4.743 4.640 0.002 0.000 0.224 94 D C 0.309 176.609 176.300 -0.000 0.000 1.202 94 D CA -0.303 53.662 54.000 -0.059 0.000 0.829 94 D CB 0.177 40.945 40.800 -0.053 0.000 1.023 94 D HN 0.283 nan 8.370 nan 0.000 0.499 95 L N 0.210 121.425 121.223 -0.013 0.000 2.464 95 L HA 0.311 4.652 4.340 0.002 0.000 0.264 95 L C -1.916 174.880 176.870 -0.123 0.000 1.199 95 L CA -1.891 52.949 54.840 -0.001 0.000 0.818 95 L CB 0.079 42.159 42.059 0.036 0.000 1.102 95 L HN -0.203 nan 8.230 nan 0.000 0.473 96 P HA -0.004 nan 4.420 nan 0.000 0.264 96 P C -0.840 176.334 177.300 -0.210 0.000 1.193 96 P CA -0.052 62.740 63.100 -0.513 0.000 0.763 96 P CB 0.453 31.650 31.700 -0.838 0.000 0.810 97 V N 6.191 126.038 119.914 -0.112 0.000 2.304 97 V HA 0.219 4.340 4.120 0.002 0.000 0.262 97 V C 0.527 176.530 176.094 -0.151 0.000 1.061 97 V CA -0.161 62.080 62.300 -0.099 0.000 0.872 97 V CB -0.183 31.607 31.823 -0.056 0.000 1.077 97 V HN 0.424 nan 8.190 nan 0.000 0.480 98 I N 4.754 125.168 120.570 -0.259 0.000 2.315 98 I HA 0.297 4.468 4.170 0.002 0.000 0.291 98 I C 1.235 177.090 176.117 -0.437 0.000 1.006 98 I CA -0.180 60.841 61.300 -0.465 0.000 1.265 98 I CB 1.388 38.855 38.000 -0.889 0.000 1.387 98 I HN 0.561 nan 8.210 nan 0.000 0.475 99 K N 6.282 126.528 120.400 -0.256 0.000 2.098 99 K HA 0.049 4.370 4.320 0.002 0.000 0.203 99 K C 0.209 176.820 176.600 0.020 0.000 1.051 99 K CA 0.897 57.137 56.287 -0.078 0.000 0.957 99 K CB 0.448 32.923 32.500 -0.041 0.000 0.738 99 K HN 0.769 nan 8.250 nan 0.000 0.447 100 Q N -0.765 118.996 119.800 -0.066 0.000 2.534 100 Q HA 0.336 4.677 4.340 0.002 0.000 0.290 100 Q C -0.999 175.045 176.000 0.073 0.000 0.991 100 Q CA -1.108 54.771 55.803 0.126 0.000 0.783 100 Q CB 1.811 30.614 28.738 0.108 0.000 1.470 100 Q HN -0.169 nan 8.270 nan 0.000 0.406 101 V N 0.896 120.946 119.914 0.228 0.000 2.843 101 V HA 0.352 4.474 4.120 0.002 0.000 0.305 101 V C 1.325 177.351 176.094 -0.114 0.000 1.065 101 V CA 1.884 64.246 62.300 0.104 0.000 1.116 101 V CB 0.594 32.530 31.823 0.189 0.000 0.968 101 V HN 1.136 nan 8.190 nan 0.000 0.487 102 G N 2.561 111.031 108.800 -0.550 0.000 2.259 102 G HA2 -0.179 3.782 3.960 0.002 0.000 0.217 102 G HA3 -0.179 3.782 3.960 0.002 0.000 0.217 102 G C 0.188 174.801 174.900 -0.478 0.000 1.001 102 G CA -0.051 44.447 45.100 -1.004 0.000 0.627 102 G HN 0.639 nan 8.290 nan 0.000 0.501 103 Q N 1.521 121.168 119.800 -0.255 0.000 2.337 103 Q HA 0.370 4.711 4.340 0.002 0.000 0.270 103 Q C -2.504 173.481 176.000 -0.025 0.000 1.002 103 Q CA -1.153 54.580 55.803 -0.117 0.000 0.888 103 Q CB 0.938 29.610 28.738 -0.110 0.000 1.222 103 Q HN 0.258 nan 8.270 nan 0.000 0.400 104 P HA 0.213 nan 4.420 nan 0.000 0.282 104 P C -1.307 176.290 177.300 0.495 0.000 1.249 104 P CA -0.445 62.845 63.100 0.315 0.000 0.806 104 P CB 0.738 32.651 31.700 0.355 0.000 0.984 105 L N 3.443 124.968 121.223 0.504 0.000 2.464 105 L HA 0.571 4.913 4.340 0.002 0.000 0.266 105 L C -1.809 175.269 176.870 0.347 0.000 0.965 105 L CA -0.716 54.365 54.840 0.402 0.000 0.833 105 L CB 1.778 43.960 42.059 0.205 0.000 1.296 105 L HN 0.224 nan 8.230 nan 0.000 0.405 106 L N 5.680 126.999 121.223 0.161 0.000 2.305 106 L HA 0.623 4.964 4.340 0.002 0.000 0.284 106 L C -1.561 175.401 176.870 0.154 0.000 1.013 106 L CA -0.489 54.273 54.840 -0.129 0.000 0.819 106 L CB 1.163 42.962 42.059 -0.433 0.000 1.227 106 L HN 0.660 nan 8.230 nan 0.000 0.417 107 L N 5.141 126.500 121.223 0.226 0.000 2.322 107 L HA 0.473 4.814 4.340 0.002 0.000 0.281 107 L C -0.597 176.431 176.870 0.264 0.000 1.014 107 L CA -0.626 54.369 54.840 0.258 0.000 0.815 107 L CB 1.572 43.721 42.059 0.150 0.000 1.247 107 L HN 0.607 nan 8.230 nan 0.000 0.421 108 H N 5.933 125.107 119.070 0.173 0.000 2.587 108 H HA 0.241 4.798 4.556 0.002 0.000 0.325 108 H C -1.117 174.281 175.328 0.117 0.000 1.012 108 H CA -0.318 55.773 56.048 0.073 0.000 1.213 108 H CB 1.145 30.928 29.762 0.035 0.000 1.431 108 H HN 0.631 nan 8.280 nan 0.000 0.492 109 Q N 4.546 124.167 119.800 -0.299 0.000 2.235 109 Q HA -0.110 4.231 4.340 0.002 0.000 0.293 109 Q C -1.319 174.636 176.000 -0.074 0.000 1.193 109 Q CA 0.264 55.916 55.803 -0.252 0.000 0.631 109 Q CB -1.241 27.300 28.738 -0.328 0.000 0.921 109 Q HN 0.587 nan 8.270 nan 0.000 0.333 110 I N 1.737 122.266 120.570 -0.069 0.000 2.418 110 I HA 0.292 4.463 4.170 0.002 0.000 0.287 110 I C 0.757 176.851 176.117 -0.039 0.000 1.008 110 I CA -0.261 61.003 61.300 -0.059 0.000 1.104 110 I CB 1.975 39.940 38.000 -0.057 0.000 1.264 110 I HN 0.080 nan 8.210 nan 0.000 0.438 111 T N 6.687 121.227 114.554 -0.025 0.000 2.794 111 T HA 0.367 4.718 4.350 0.002 0.000 0.296 111 T C 0.048 174.746 174.700 -0.002 0.000 0.949 111 T CA -0.339 61.754 62.100 -0.010 0.000 1.101 111 T CB 0.761 69.629 68.868 0.000 0.000 0.905 111 T HN 0.114 nan 8.240 nan 0.000 0.516 112 L N 5.138 126.362 121.223 0.002 0.000 2.276 112 L HA 0.622 4.964 4.340 0.002 0.000 0.286 112 L C 0.341 177.225 176.870 0.023 0.000 1.061 112 L CA 0.018 54.865 54.840 0.012 0.000 0.807 112 L CB 0.565 42.632 42.059 0.013 0.000 1.177 112 L HN 0.777 nan 8.230 nan 0.000 0.429 113 R N 1.216 121.738 120.500 0.036 0.000 2.766 113 R HA 0.765 5.106 4.340 0.002 0.000 0.270 113 R C -1.146 175.199 176.300 0.075 0.000 1.035 113 R CA -0.719 55.411 56.100 0.049 0.000 0.911 113 R CB 0.890 31.219 30.300 0.048 0.000 1.243 113 R HN 0.312 nan 8.270 nan 0.000 0.460 114 S N -0.033 115.718 115.700 0.085 0.000 2.617 114 S HA 0.595 5.066 4.470 0.002 0.000 0.283 114 S C -1.489 173.226 174.600 0.192 0.000 1.189 114 S CA -0.541 57.724 58.200 0.109 0.000 1.036 114 S CB 0.698 63.940 63.200 0.070 0.000 1.014 114 S HN 0.543 nan 8.310 nan 0.000 0.522 115 Y N -0.107 120.216 120.300 0.039 0.000 2.474 115 Y HA 0.403 4.954 4.550 0.002 0.000 0.326 115 Y C 0.253 176.179 175.900 0.044 0.000 1.160 115 Y CA -0.166 57.961 58.100 0.045 0.000 1.056 115 Y CB 0.565 39.065 38.460 0.066 0.000 1.330 115 Y HN 0.781 nan 8.280 nan 0.000 0.447 116 R N 3.011 123.022 120.500 -0.814 0.000 3.460 116 R HA -0.268 4.074 4.340 0.002 0.000 0.254 116 R C 0.068 176.221 176.300 -0.244 0.000 1.028 116 R CA 1.746 57.473 56.100 -0.622 0.000 0.688 116 R CB -3.060 26.733 30.300 -0.845 0.000 1.062 116 R HN 0.877 nan 8.270 nan 0.000 0.463 117 D N -1.367 118.957 120.400 -0.126 0.000 2.697 117 D HA -0.162 4.480 4.640 0.002 0.000 0.235 117 D C -0.013 176.283 176.300 -0.007 0.000 1.167 117 D CA 2.035 56.012 54.000 -0.039 0.000 0.656 117 D CB -0.442 40.334 40.800 -0.040 0.000 1.025 117 D HN 0.918 nan 8.370 nan 0.000 0.419 118 R N -1.052 119.463 120.500 0.024 0.000 2.774 118 R HA 0.410 4.751 4.340 0.002 0.000 0.272 118 R C -0.242 176.108 176.300 0.084 0.000 1.000 118 R CA -0.692 55.441 56.100 0.056 0.000 0.906 118 R CB 1.556 31.896 30.300 0.066 0.000 1.227 118 R HN -0.145 nan 8.270 nan 0.000 0.468 119 T N 1.743 116.342 114.554 0.075 0.000 2.913 119 T HA 0.179 4.531 4.350 0.002 0.000 0.297 119 T C -0.537 174.209 174.700 0.077 0.000 1.029 119 T CA -0.049 62.093 62.100 0.071 0.000 1.104 119 T CB 0.889 69.790 68.868 0.054 0.000 0.964 119 T HN 0.397 nan 8.240 nan 0.000 0.532 120 Q N 0.570 120.408 119.800 0.063 0.000 2.353 120 Q HA 0.544 4.885 4.340 0.002 0.000 0.275 120 Q C -1.088 174.911 176.000 -0.002 0.000 1.029 120 Q CA -0.822 54.998 55.803 0.029 0.000 0.848 120 Q CB 1.777 30.567 28.738 0.087 0.000 1.390 120 Q HN 0.836 nan 8.270 nan 0.000 0.401 121 G N 2.288 111.049 108.800 -0.066 0.000 2.356 121 G HA2 0.596 4.557 3.960 0.002 0.000 0.322 121 G HA3 0.596 4.557 3.960 0.002 0.000 0.322 121 G C -1.480 173.391 174.900 -0.049 0.000 1.125 121 G CA -0.282 44.781 45.100 -0.062 0.000 0.885 121 G HN 0.343 nan 8.290 nan 0.000 0.467 122 L N 1.929 123.154 121.223 0.004 0.000 2.376 122 L HA 0.429 4.771 4.340 0.002 0.000 0.275 122 L C 0.769 177.657 176.870 0.030 0.000 0.987 122 L CA -0.850 54.043 54.840 0.088 0.000 0.828 122 L CB 1.798 43.929 42.059 0.120 0.000 1.249 122 L HN 0.659 nan 8.230 nan 0.000 0.409 123 S N 3.174 118.875 115.700 0.002 0.000 2.564 123 S HA 0.406 4.877 4.470 0.002 0.000 0.278 123 S C 0.246 174.891 174.600 0.076 0.000 1.333 123 S CA -0.673 57.467 58.200 -0.100 0.000 1.048 123 S CB 0.638 63.549 63.200 -0.483 0.000 0.900 123 S HN 0.371 nan 8.310 nan 0.000 0.505 124 K N 1.806 122.260 120.400 0.090 0.000 2.219 124 K HA 0.138 4.459 4.320 0.002 0.000 0.258 124 K C 0.840 177.561 176.600 0.201 0.000 1.008 124 K CA -0.453 55.896 56.287 0.104 0.000 0.928 124 K CB 0.400 32.931 32.500 0.052 0.000 0.983 124 K HN 0.670 nan 8.250 nan 0.000 0.484 125 D N 1.548 122.031 120.400 0.138 0.000 2.133 125 D HA -0.172 4.469 4.640 0.002 0.000 0.195 125 D C 0.956 177.343 176.300 0.145 0.000 0.997 125 D CA 1.644 55.734 54.000 0.149 0.000 0.840 125 D CB 0.290 41.137 40.800 0.078 0.000 0.947 125 D HN 0.413 nan 8.370 nan 0.000 0.452 126 Q N 0.253 120.111 119.800 0.097 0.000 2.247 126 Q HA 0.131 4.472 4.340 0.002 0.000 0.205 126 Q C 0.140 176.163 176.000 0.039 0.000 0.896 126 Q CA -0.375 55.452 55.803 0.039 0.000 0.950 126 Q CB -1.143 27.606 28.738 0.019 0.000 1.054 126 Q HN 0.334 nan 8.270 nan 0.000 0.482 127 F N 0.583 120.542 119.950 0.016 0.000 2.602 127 F HA 0.280 4.808 4.527 0.002 0.000 0.367 127 F C 0.094 175.954 175.800 0.101 0.000 1.126 127 F CA -0.585 57.428 58.000 0.021 0.000 1.321 127 F CB 0.686 39.703 39.000 0.029 0.000 1.094 127 F HN -0.155 nan 8.300 nan 0.000 0.594 128 R N 3.978 124.559 120.500 0.136 0.000 2.873 128 R HA 0.550 4.891 4.340 0.002 0.000 0.264 128 R C -1.295 175.189 176.300 0.308 0.000 1.026 128 R CA -0.875 55.251 56.100 0.044 0.000 1.002 128 R CB 1.947 32.296 30.300 0.081 0.000 1.174 128 R HN 0.958 nan 8.270 nan 0.000 0.488 129 Y N -2.860 117.456 120.300 0.026 0.000 2.725 129 Y HA 0.784 5.335 4.550 0.001 0.000 0.333 129 Y C -1.964 173.890 175.900 -0.077 0.000 1.242 129 Y CA -1.329 56.809 58.100 0.063 0.000 1.059 129 Y CB 1.381 39.944 38.460 0.170 0.000 1.306 129 Y HN 0.690 nan 8.280 nan 0.000 0.454 130 A N 2.168 124.940 122.820 -0.080 0.000 2.427 130 A HA 0.722 5.043 4.320 0.002 0.000 0.298 130 A C -2.283 175.134 177.584 -0.277 0.000 1.036 130 A CA -0.700 51.086 52.037 -0.419 0.000 0.701 130 A CB 1.589 20.264 19.000 -0.541 0.000 1.250 130 A HN 0.893 nan 8.150 nan 0.000 0.412 131 L N 2.558 123.541 121.223 -0.401 0.000 2.362 131 L HA 0.642 4.984 4.340 0.002 0.000 0.271 131 L C -1.105 175.531 176.870 -0.389 0.000 1.002 131 L CA -0.677 54.067 54.840 -0.160 0.000 0.818 131 L CB 1.603 43.673 42.059 0.019 0.000 1.298 131 L HN 0.796 nan 8.230 nan 0.000 0.420 132 W N 2.640 123.944 121.300 0.006 0.000 2.762 132 W HA 0.432 5.094 4.660 0.003 0.000 0.355 132 W C -2.368 173.995 176.519 -0.261 0.000 1.124 132 W CA -1.607 55.682 57.345 -0.092 0.000 1.141 132 W CB 1.675 31.130 29.460 -0.007 0.000 1.432 132 W HN 0.246 nan 8.180 nan 0.000 0.586 133 P HA -0.005 nan 4.420 nan 0.000 0.274 133 P C -0.381 176.631 177.300 -0.479 0.000 1.246 133 P CA -0.047 62.845 63.100 -0.346 0.000 0.795 133 P CB 0.651 32.138 31.700 -0.354 0.000 1.006 134 D N 1.087 121.348 120.400 -0.230 0.000 2.551 134 D HA 0.083 4.724 4.640 0.002 0.000 0.223 134 D C 0.671 176.961 176.300 -0.016 0.000 1.144 134 D CA -0.065 53.876 54.000 -0.097 0.000 1.025 134 D CB -1.080 39.723 40.800 0.005 0.000 1.085 134 D HN 0.168 nan 8.370 nan 0.000 0.506 135 F N 1.253 121.268 119.950 0.107 0.000 2.082 135 F HA -0.322 4.206 4.527 0.002 0.000 0.298 135 F C 2.517 178.367 175.800 0.083 0.000 1.091 135 F CA 1.411 59.464 58.000 0.088 0.000 1.230 135 F CB -0.741 38.300 39.000 0.068 0.000 0.983 135 F HN 0.369 nan 8.300 nan 0.000 0.485 136 S N -0.929 114.949 115.700 0.296 0.000 2.954 136 S HA 0.094 4.565 4.470 0.002 0.000 0.234 136 S C 0.336 175.025 174.600 0.148 0.000 0.978 136 S CA -0.039 58.279 58.200 0.197 0.000 1.045 136 S CB -0.493 62.825 63.200 0.196 0.000 0.807 136 S HN 0.209 nan 8.310 nan 0.000 0.508 137 S N 0.545 116.324 115.700 0.132 0.000 2.568 137 S HA 0.440 4.911 4.470 0.002 0.000 0.302 137 S C 0.714 175.359 174.600 0.075 0.000 1.082 137 S CA -0.888 57.370 58.200 0.096 0.000 1.009 137 S CB 0.842 64.093 63.200 0.085 0.000 1.069 137 S HN 0.366 nan 8.310 nan 0.000 0.500 138 N N 1.606 120.340 118.700 0.057 0.000 2.571 138 N HA 0.067 4.808 4.740 0.002 0.000 0.189 138 N C -0.252 175.284 175.510 0.043 0.000 1.154 138 N CA 0.314 53.392 53.050 0.046 0.000 0.907 138 N CB 0.021 38.530 38.487 0.035 0.000 0.977 138 N HN 0.342 nan 8.380 nan 0.000 0.449 139 S N -0.117 115.611 115.700 0.045 0.000 2.565 139 S HA 0.282 4.753 4.470 0.002 0.000 0.290 139 S C 1.023 175.646 174.600 0.039 0.000 1.150 139 S CA -0.694 57.529 58.200 0.037 0.000 1.058 139 S CB 2.836 66.055 63.200 0.031 0.000 1.032 139 S HN 0.089 nan 8.310 nan 0.000 0.510 140 K N 0.623 121.044 120.400 0.034 0.000 2.373 140 K HA 0.064 4.385 4.320 0.002 0.000 0.200 140 K C -0.238 176.374 176.600 0.020 0.000 1.054 140 K CA 0.242 56.551 56.287 0.038 0.000 1.065 140 K CB 0.258 32.785 32.500 0.045 0.000 0.886 140 K HN 0.651 nan 8.250 nan 0.000 0.546 141 D N 0.152 120.559 120.400 0.012 0.000 2.643 141 D HA -0.046 4.595 4.640 0.002 0.000 0.244 141 D C 0.955 177.248 176.300 -0.011 0.000 1.257 141 D CA 0.003 54.004 54.000 0.000 0.000 0.831 141 D CB 0.337 41.140 40.800 0.004 0.000 1.043 141 D HN 0.084 nan 8.370 nan 0.000 0.488 142 T N -1.927 112.616 114.554 -0.017 0.000 2.929 142 T HA -0.117 4.234 4.350 0.002 0.000 0.271 142 T C 0.786 175.455 174.700 -0.052 0.000 1.085 142 T CA 0.135 62.218 62.100 -0.028 0.000 1.125 142 T CB -0.145 68.702 68.868 -0.035 0.000 0.874 142 T HN 0.177 nan 8.240 nan 0.000 0.494 143 L N 3.176 124.364 121.223 -0.059 0.000 2.262 143 L HA 0.500 4.841 4.340 0.002 0.000 0.288 143 L C 0.014 176.852 176.870 -0.053 0.000 1.035 143 L CA -1.494 53.304 54.840 -0.070 0.000 0.820 143 L CB 0.218 42.224 42.059 -0.087 0.000 1.204 143 L HN 0.484 nan 8.230 nan 0.000 0.424 144 C N 3.797 123.066 119.300 -0.052 0.000 2.362 144 C HA 0.695 5.156 4.460 0.002 0.000 0.363 144 C C -1.992 172.971 174.990 -0.046 0.000 1.220 144 C CA -1.806 57.188 59.018 -0.041 0.000 2.379 144 C CB 0.353 28.073 27.740 -0.034 0.000 2.351 144 C HN 0.760 nan 8.230 nan 0.000 0.582 145 P HA 0.081 nan 4.420 nan 0.000 0.262 145 P C -0.752 176.523 177.300 -0.043 0.000 1.182 145 P CA 0.849 63.922 63.100 -0.045 0.000 0.761 145 P CB 0.451 32.128 31.700 -0.039 0.000 0.795 146 Q N 2.929 122.700 119.800 -0.049 0.000 2.226 146 Q HA 0.468 4.809 4.340 0.002 0.000 0.256 146 Q C -2.141 173.838 176.000 -0.035 0.000 0.962 146 Q CA -1.952 53.838 55.803 -0.021 0.000 0.887 146 Q CB 0.253 28.981 28.738 -0.017 0.000 1.282 146 Q HN 0.375 nan 8.270 nan 0.000 0.449 147 P HA 0.140 nan 4.420 nan 0.000 0.271 147 P C 0.535 177.796 177.300 -0.065 0.000 1.216 147 P CA -0.157 62.923 63.100 -0.033 0.000 0.776 147 P CB 0.632 32.322 31.700 -0.018 0.000 0.881 148 M N 3.209 122.761 119.600 -0.081 0.000 2.193 148 M HA 0.031 4.512 4.480 0.002 0.000 0.265 148 M C -0.765 175.464 176.300 -0.119 0.000 1.071 148 M CA 1.139 56.375 55.300 -0.107 0.000 1.140 148 M CB -2.723 29.826 32.600 -0.086 0.000 1.369 148 M HN 0.225 nan 8.290 nan 0.000 0.423 149 P HA -0.211 nan 4.420 nan 0.000 0.221 149 P C 1.039 178.259 177.300 -0.134 0.000 1.160 149 P CA 1.800 64.841 63.100 -0.098 0.000 0.933 149 P CB -0.123 31.529 31.700 -0.080 0.000 0.793 150 R N -1.871 118.532 120.500 -0.161 0.000 2.362 150 R HA 0.233 4.574 4.340 0.002 0.000 0.227 150 R C 0.580 176.670 176.300 -0.350 0.000 0.905 150 R CA -0.342 55.620 56.100 -0.229 0.000 1.067 150 R CB -0.142 29.994 30.300 -0.273 0.000 1.078 150 R HN 0.227 nan 8.270 nan 0.000 0.516 151 L N 1.877 122.863 121.223 -0.395 0.000 2.453 151 L HA 0.118 4.460 4.340 0.002 0.000 0.272 151 L C 0.101 176.758 176.870 -0.355 0.000 1.182 151 L CA 0.554 55.080 54.840 -0.524 0.000 0.858 151 L CB 0.644 42.468 42.059 -0.392 0.000 1.120 151 L HN 0.043 nan 8.230 nan 0.000 0.474 152 M N 3.561 122.937 119.600 -0.373 0.000 2.404 152 M HA 0.320 4.801 4.480 0.002 0.000 0.338 152 M C 0.157 176.337 176.300 -0.199 0.000 1.150 152 M CA -0.463 54.698 55.300 -0.231 0.000 1.016 152 M CB 1.472 33.961 32.600 -0.186 0.000 1.672 152 M HN 0.517 nan 8.290 nan 0.000 0.448 153 K N 1.474 121.798 120.400 -0.127 0.000 2.258 153 K HA 0.577 4.899 4.320 0.002 0.000 0.284 153 K C -0.191 176.391 176.600 -0.030 0.000 1.051 153 K CA -0.623 55.614 56.287 -0.084 0.000 0.923 153 K CB 0.120 32.585 32.500 -0.059 0.000 1.046 153 K HN 0.783 nan 8.250 nan 0.000 0.474 154 T N -0.950 113.614 114.554 0.016 0.000 2.924 154 T HA 0.782 5.133 4.350 0.002 0.000 0.291 154 T C 0.698 175.492 174.700 0.157 0.000 1.045 154 T CA -0.113 62.065 62.100 0.130 0.000 1.015 154 T CB 1.901 70.942 68.868 0.288 0.000 1.103 154 T HN 0.765 nan 8.240 nan 0.000 0.496 155 G N -0.284 108.620 108.800 0.174 0.000 2.736 155 G HA2 0.323 4.284 3.960 0.002 0.000 0.229 155 G HA3 0.323 4.284 3.960 0.002 0.000 0.229 155 G C 0.218 175.224 174.900 0.176 0.000 1.380 155 G CA -0.381 44.805 45.100 0.144 0.000 1.040 155 G HN 0.771 nan 8.290 nan 0.000 0.568 156 D N -0.654 119.820 120.400 0.124 0.000 2.289 156 D HA -0.012 4.629 4.640 0.002 0.000 0.207 156 D C 2.631 178.986 176.300 0.091 0.000 0.966 156 D CA 1.096 55.159 54.000 0.106 0.000 0.868 156 D CB 0.115 40.956 40.800 0.069 0.000 0.943 156 D HN 0.425 nan 8.370 nan 0.000 0.514 157 K N 1.750 122.209 120.400 0.098 0.000 1.991 157 K HA -0.169 4.152 4.320 0.002 0.000 0.212 157 K C 1.830 178.496 176.600 0.110 0.000 1.049 157 K CA 1.750 58.090 56.287 0.087 0.000 0.932 157 K CB -1.021 31.531 32.500 0.087 0.000 0.717 157 K HN 0.351 nan 8.250 nan 0.000 0.441 158 E N 0.455 120.764 120.200 0.181 0.000 2.274 158 E HA -0.153 4.198 4.350 0.002 0.000 0.194 158 E C 1.892 178.528 176.600 0.061 0.000 0.996 158 E CA 1.376 57.934 56.400 0.262 0.000 0.840 158 E CB -0.095 29.882 29.700 0.462 0.000 0.772 158 E HN 0.673 nan 8.360 nan 0.000 0.491 159 E N 1.404 121.660 120.200 0.093 0.000 2.072 159 E HA -0.175 4.176 4.350 0.002 0.000 0.191 159 E C 2.148 178.656 176.600 -0.152 0.000 0.985 159 E CA 1.274 57.667 56.400 -0.011 0.000 0.801 159 E CB 0.011 29.808 29.700 0.161 0.000 0.750 159 E HN 0.104 nan 8.360 nan 0.000 0.452 160 Q N -0.595 119.161 119.800 -0.074 0.000 2.046 160 Q HA -0.130 4.211 4.340 0.002 0.000 0.200 160 Q C 2.139 178.043 176.000 -0.160 0.000 0.975 160 Q CA 1.198 56.935 55.803 -0.110 0.000 0.836 160 Q CB -0.562 28.152 28.738 -0.039 0.000 0.896 160 Q HN 0.372 nan 8.270 nan 0.000 0.428 161 F N 1.324 121.092 119.950 -0.304 0.000 2.171 161 F HA -0.179 4.349 4.527 0.002 0.000 0.300 161 F C 2.171 177.622 175.800 -0.582 0.000 1.090 161 F CA 1.217 58.945 58.000 -0.453 0.000 1.293 161 F CB -0.252 38.413 39.000 -0.559 0.000 1.013 161 F HN 0.055 nan 8.300 nan 0.000 0.486 162 A N 0.144 122.653 122.820 -0.519 0.000 1.898 162 A HA -0.117 4.204 4.320 0.002 0.000 0.216 162 A C 2.269 179.701 177.584 -0.253 0.000 1.181 162 A CA 1.643 53.371 52.037 -0.516 0.000 0.620 162 A CB -1.052 17.369 19.000 -0.964 0.000 0.819 162 A HN 0.445 nan 8.150 nan 0.000 0.442 163 L N -1.066 119.948 121.223 -0.348 0.000 2.017 163 L HA -0.192 4.149 4.340 0.002 0.000 0.208 163 L C 2.488 179.195 176.870 -0.272 0.000 1.073 163 L CA 0.836 55.414 54.840 -0.437 0.000 0.745 163 L CB -0.639 41.100 42.059 -0.533 0.000 0.894 163 L HN 0.284 nan 8.230 nan 0.000 0.432 164 L N -0.440 120.593 121.223 -0.318 0.000 1.955 164 L HA -0.259 4.082 4.340 0.002 0.000 0.213 164 L C 2.443 179.160 176.870 -0.255 0.000 1.072 164 L CA 1.815 56.477 54.840 -0.295 0.000 0.755 164 L CB -0.893 40.927 42.059 -0.398 0.000 0.888 164 L HN 0.113 nan 8.230 nan 0.000 0.432 165 L N -0.416 120.560 121.223 -0.412 0.000 2.021 165 L HA -0.324 4.017 4.340 0.002 0.000 0.215 165 L C 2.489 179.406 176.870 0.078 0.000 1.074 165 L CA 1.955 56.651 54.840 -0.241 0.000 0.760 165 L CB -0.700 41.120 42.059 -0.399 0.000 0.889 165 L HN 0.550 nan 8.230 nan 0.000 0.433 166 N N 0.375 119.129 118.700 0.089 0.000 2.244 166 N HA -0.230 4.511 4.740 0.002 0.000 0.183 166 N C 1.869 177.544 175.510 0.274 0.000 1.016 166 N CA 1.339 54.547 53.050 0.264 0.000 0.866 166 N CB 0.106 38.807 38.487 0.357 0.000 0.980 166 N HN 0.359 nan 8.380 nan 0.000 0.430 167 K N 0.859 121.329 120.400 0.117 0.000 2.001 167 K HA -0.028 4.293 4.320 0.002 0.000 0.208 167 K C 2.242 178.886 176.600 0.073 0.000 1.048 167 K CA 0.917 57.242 56.287 0.063 0.000 0.932 167 K CB -0.103 32.381 32.500 -0.027 0.000 0.715 167 K HN 0.127 nan 8.250 nan 0.000 0.437 168 I N -0.025 120.595 120.570 0.083 0.000 2.335 168 I HA -0.260 3.911 4.170 0.002 0.000 0.251 168 I C 2.216 178.450 176.117 0.196 0.000 1.129 168 I CA 1.213 62.585 61.300 0.120 0.000 1.402 168 I CB -0.335 37.741 38.000 0.127 0.000 1.069 168 I HN 0.454 nan 8.210 nan 0.000 0.424 169 W N 2.358 123.703 121.300 0.075 0.000 2.409 169 W HA -0.216 4.445 4.660 0.002 0.000 0.299 169 W C 2.099 178.519 176.519 -0.165 0.000 1.203 169 W CA 1.790 59.046 57.345 -0.148 0.000 1.298 169 W CB -0.262 29.116 29.460 -0.137 0.000 1.127 169 W HN 0.160 nan 8.180 nan 0.000 0.528 170 D N 0.025 120.341 120.400 -0.141 0.000 2.117 170 D HA -0.235 4.406 4.640 0.002 0.000 0.197 170 D C 1.841 177.944 176.300 -0.329 0.000 0.987 170 D CA 2.141 55.938 54.000 -0.338 0.000 0.829 170 D CB -0.182 40.594 40.800 -0.040 0.000 0.961 170 D HN 0.386 nan 8.370 nan 0.000 0.460 171 E N -0.080 120.008 120.200 -0.187 0.000 2.031 171 E HA -0.183 4.169 4.350 0.002 0.000 0.193 171 E C 2.067 178.551 176.600 -0.193 0.000 0.994 171 E CA 0.775 57.087 56.400 -0.147 0.000 0.800 171 E CB -0.240 29.416 29.700 -0.074 0.000 0.752 171 E HN 0.462 nan 8.360 nan 0.000 0.447 172 Q N 0.137 119.810 119.800 -0.213 0.000 2.557 172 Q HA -0.056 4.285 4.340 0.002 0.000 0.217 172 Q C 0.791 176.589 176.000 -0.337 0.000 0.978 172 Q CA 1.211 56.888 55.803 -0.211 0.000 0.950 172 Q CB 0.093 28.759 28.738 -0.121 0.000 0.991 172 Q HN 0.314 nan 8.270 nan 0.000 0.533 173 T N -6.558 107.724 114.554 -0.453 0.000 3.403 173 T HA 0.188 4.539 4.350 0.002 0.000 0.308 173 T C 0.230 174.710 174.700 -0.367 0.000 0.952 173 T CA 0.158 61.970 62.100 -0.481 0.000 0.970 173 T CB -0.573 67.805 68.868 -0.816 0.000 1.189 173 T HN 0.213 nan 8.240 nan 0.000 0.528 174 N N 0.000 118.533 118.700 -0.278 0.000 1.763 174 N HA 0.000 4.741 4.740 0.002 0.000 0.220 174 N CA 0.000 52.934 53.050 -0.194 0.000 0.885 174 N CB 0.000 38.393 38.487 -0.156 0.000 1.341 174 N HN 0.000 nan 8.380 nan 0.000 0.667