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 2ziq_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF G 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.146 176.117 0.048 0.000 1.063 16 I CA 0.000 61.331 61.300 0.051 0.000 1.566 16 I CB 0.000 38.014 38.000 0.022 0.000 1.214 17 V N 6.335 126.283 119.914 0.056 0.000 2.407 17 V HA 0.442 4.530 4.120 -0.053 0.000 0.278 17 V C 0.810 176.936 176.094 0.053 0.000 1.037 17 V CA -0.183 62.147 62.300 0.050 0.000 0.900 17 V CB 1.095 32.948 31.823 0.050 0.000 0.983 17 V HN 0.847 nan 8.190 nan 0.000 0.459 18 E N 1.830 122.054 120.200 0.041 0.000 2.868 18 E HA -0.161 4.158 4.350 -0.053 0.000 0.278 18 E C 0.540 177.166 176.600 0.044 0.000 1.009 18 E CA 1.044 57.467 56.400 0.039 0.000 0.856 18 E CB -1.271 28.455 29.700 0.044 0.000 1.428 18 E HN 0.989 nan 8.360 nan 0.000 0.423 19 G N -0.751 108.071 108.800 0.036 0.000 2.583 19 G HA2 0.661 4.590 3.960 -0.053 0.000 0.280 19 G HA3 0.661 4.590 3.960 -0.053 0.000 0.280 19 G C -0.137 174.771 174.900 0.014 0.000 1.376 19 G CA 0.171 45.288 45.100 0.028 0.000 1.043 19 G HN 0.089 nan 8.290 nan 0.000 0.538 20 S N -0.955 114.747 115.700 0.003 0.000 2.667 20 S HA 0.455 4.894 4.470 -0.053 0.000 0.292 20 S C -1.389 173.203 174.600 -0.014 0.000 1.126 20 S CA -0.641 57.559 58.200 -0.000 0.000 0.881 20 S CB 1.746 64.949 63.200 0.005 0.000 1.132 20 S HN 0.505 nan 8.310 nan 0.000 0.492 21 D N 2.087 122.485 120.400 -0.003 0.000 2.455 21 D HA 0.400 5.008 4.640 -0.053 0.000 0.241 21 D C 0.318 176.627 176.300 0.015 0.000 1.138 21 D CA 0.275 54.275 54.000 0.000 0.000 0.877 21 D CB 0.459 41.281 40.800 0.037 0.000 1.187 21 D HN 0.641 nan 8.370 nan 0.000 0.451 22 A N 2.917 125.746 122.820 0.014 0.000 2.406 22 A HA 0.115 4.403 4.320 -0.053 0.000 0.243 22 A C 0.572 178.211 177.584 0.093 0.000 1.082 22 A CA -0.228 51.823 52.037 0.024 0.000 0.786 22 A CB 0.234 19.225 19.000 -0.015 0.000 1.029 22 A HN 0.555 nan 8.150 nan 0.000 0.495 23 E N 0.414 120.608 120.200 -0.010 0.000 2.373 23 E HA 0.225 4.543 4.350 -0.053 0.000 0.263 23 E C -0.269 176.252 176.600 -0.131 0.000 1.073 23 E CA -0.654 55.711 56.400 -0.058 0.000 0.894 23 E CB 0.533 30.193 29.700 -0.067 0.000 1.008 23 E HN 0.447 nan 8.360 nan 0.000 0.420 24 I N 1.917 122.363 120.570 -0.207 0.000 2.683 24 I HA -0.041 4.097 4.170 -0.053 0.000 0.286 24 I C 1.554 177.601 176.117 -0.116 0.000 1.175 24 I CA 1.000 62.164 61.300 -0.226 0.000 1.429 24 I CB -0.598 37.299 38.000 -0.172 0.000 1.371 24 I HN 0.916 nan 8.210 nan 0.000 0.569 25 G N 5.412 114.164 108.800 -0.080 0.000 2.168 25 G HA2 -0.360 3.568 3.960 -0.053 0.000 0.263 25 G HA3 -0.360 3.568 3.960 -0.053 0.000 0.263 25 G C 1.030 175.755 174.900 -0.292 0.000 0.977 25 G CA 0.657 45.668 45.100 -0.148 0.000 0.659 25 G HN 0.618 nan 8.290 nan 0.000 0.533 26 M N -0.024 119.407 119.600 -0.282 0.000 2.296 26 M HA 0.159 4.608 4.480 -0.053 0.000 0.265 26 M C 1.497 177.414 176.300 -0.639 0.000 1.064 26 M CA 1.908 56.987 55.300 -0.368 0.000 1.109 26 M CB 0.214 32.663 32.600 -0.252 0.000 1.396 26 M HN 0.343 nan 8.290 nan 0.000 0.430 27 S N 0.333 115.621 115.700 -0.687 0.000 2.128 27 S HA 0.332 4.770 4.470 -0.053 0.000 0.157 27 S C -2.048 171.902 174.600 -1.082 0.000 1.650 27 S CA -1.278 56.275 58.200 -1.078 0.000 1.269 27 S CB 0.517 63.360 63.200 -0.594 0.000 1.227 27 S HN 0.208 nan 8.310 nan 0.000 0.405 28 P HA 0.103 nan 4.420 nan 0.000 0.245 28 P C 0.614 177.740 177.300 -0.290 0.000 1.212 28 P CA 0.118 62.902 63.100 -0.528 0.000 0.774 28 P CB -0.355 31.101 31.700 -0.406 0.000 0.999 29 W N -0.925 120.354 121.300 -0.035 0.000 3.197 29 W HA 0.387 5.020 4.660 -0.044 0.000 0.274 29 W C 0.633 177.172 176.519 0.033 0.000 1.297 29 W CA -0.567 56.773 57.345 -0.008 0.000 1.662 29 W CB -1.382 28.067 29.460 -0.019 0.000 1.106 29 W HN -0.157 nan 8.180 nan 0.000 0.663 30 Q N 2.206 122.026 119.800 0.033 0.000 2.300 30 Q HA 0.293 4.601 4.340 -0.053 0.000 0.280 30 Q C -0.780 175.356 176.000 0.226 0.000 1.033 30 Q CA 0.311 56.178 55.803 0.107 0.000 0.903 30 Q CB 0.895 29.579 28.738 -0.090 0.000 1.195 30 Q HN 0.114 nan 8.270 nan 0.000 0.386 31 V N 5.642 125.731 119.914 0.292 0.000 2.735 31 V HA 0.441 4.530 4.120 -0.053 0.000 0.310 31 V C -0.461 175.873 176.094 0.400 0.000 1.061 31 V CA -0.863 61.618 62.300 0.302 0.000 0.913 31 V CB 1.940 33.901 31.823 0.229 0.000 1.005 31 V HN 0.941 nan 8.190 nan 0.000 0.428 32 M N 4.969 124.744 119.600 0.291 0.000 2.149 32 M HA 0.547 4.995 4.480 -0.053 0.000 0.342 32 M C -1.429 174.961 176.300 0.150 0.000 1.068 32 M CA -0.565 54.847 55.300 0.187 0.000 0.991 32 M CB 1.131 33.579 32.600 -0.253 0.000 1.596 32 M HN 0.595 nan 8.290 nan 0.000 0.439 33 L N 5.761 127.088 121.223 0.173 0.000 2.313 33 L HA 0.403 4.711 4.340 -0.053 0.000 0.282 33 L C -1.411 175.567 176.870 0.180 0.000 1.092 33 L CA -0.120 54.810 54.840 0.149 0.000 0.831 33 L CB 0.647 42.772 42.059 0.110 0.000 1.159 33 L HN 0.717 nan 8.230 nan 0.000 0.442 34 F N 4.734 124.677 119.950 -0.012 0.000 2.529 34 F HA 0.472 4.978 4.527 -0.035 0.000 0.320 34 F C 0.338 176.123 175.800 -0.024 0.000 1.118 34 F CA -0.703 57.277 58.000 -0.033 0.000 0.915 34 F CB 1.342 40.310 39.000 -0.053 0.000 1.161 34 F HN 0.414 nan 8.300 nan 0.000 0.445 35 R N 1.567 121.733 120.500 -0.558 0.000 2.811 35 R HA 0.292 4.601 4.340 -0.053 0.000 0.237 35 R C -0.328 175.747 176.300 -0.375 0.000 1.231 35 R CA -0.323 55.553 56.100 -0.374 0.000 1.070 35 R CB 0.659 30.758 30.300 -0.335 0.000 1.126 35 R HN 0.637 nan 8.270 nan 0.000 0.540 36 S N 1.593 117.232 115.700 -0.103 0.000 2.465 36 S HA 0.199 4.638 4.470 -0.053 0.000 0.280 36 S C -1.948 172.595 174.600 -0.095 0.000 1.232 36 S CA -1.468 56.679 58.200 -0.088 0.000 1.066 36 S CB 0.379 63.547 63.200 -0.053 0.000 0.929 36 S HN 0.334 nan 8.310 nan 0.000 0.494 37 P HA 0.183 nan 4.420 nan 0.000 0.278 37 P C -0.972 176.208 177.300 -0.201 0.000 1.238 37 P CA -0.512 62.521 63.100 -0.111 0.000 0.794 37 P CB 0.457 32.105 31.700 -0.087 0.000 0.955 38 Q N 1.837 121.524 119.800 -0.188 0.000 2.263 38 Q HA 0.125 4.433 4.340 -0.053 0.000 0.270 38 Q C 0.241 175.941 176.000 -0.502 0.000 1.104 38 Q CA 0.544 56.124 55.803 -0.372 0.000 0.909 38 Q CB 0.220 28.978 28.738 0.032 0.000 1.214 38 Q HN 0.515 nan 8.270 nan 0.000 0.400 39 E N 1.777 121.399 120.200 -0.963 0.000 2.423 39 E HA 0.345 4.663 4.350 -0.053 0.000 0.280 39 E C -1.292 174.998 176.600 -0.517 0.000 1.030 39 E CA -1.009 55.084 56.400 -0.512 0.000 0.812 39 E CB 0.811 30.371 29.700 -0.233 0.000 1.313 39 E HN 0.366 nan 8.360 nan 0.000 0.456 40 L N 1.878 123.049 121.223 -0.086 0.000 2.453 40 L HA 0.136 4.445 4.340 -0.053 0.000 0.272 40 L C -0.132 176.729 176.870 -0.014 0.000 1.182 40 L CA -0.018 54.847 54.840 0.042 0.000 0.858 40 L CB 0.301 42.409 42.059 0.081 0.000 1.120 40 L HN 0.715 nan 8.230 nan 0.000 0.474 41 L N 4.225 125.459 121.223 0.017 0.000 2.467 41 L HA 0.250 4.558 4.340 -0.053 0.000 0.213 41 L C 0.216 177.125 176.870 0.066 0.000 1.053 41 L CA 0.063 54.912 54.840 0.015 0.000 0.847 41 L CB 0.587 42.640 42.059 -0.009 0.000 1.075 41 L HN 0.643 nan 8.230 nan 0.000 0.479 42 c N -1.929 116.735 118.600 0.105 0.000 3.231 42 c HA 0.557 5.096 4.570 -0.053 0.000 0.343 42 c C 0.311 174.520 174.090 0.199 0.000 1.349 42 c CA -1.073 55.331 56.329 0.126 0.000 1.209 42 c CB 0.947 43.492 42.510 0.058 0.000 1.475 42 c HN 0.411 nan 8.230 nan 0.000 0.460 43 G N 0.204 109.131 108.800 0.211 0.000 2.535 43 G HA2 0.906 4.834 3.960 -0.053 0.000 0.303 43 G HA3 0.906 4.834 3.960 -0.053 0.000 0.303 43 G C -0.554 174.467 174.900 0.202 0.000 1.237 43 G CA 0.424 45.681 45.100 0.262 0.000 0.986 43 G HN 1.830 nan 8.290 nan 0.000 0.494 44 A N -1.195 121.757 122.820 0.221 0.000 2.456 44 A HA 0.782 5.071 4.320 -0.053 0.000 0.294 44 A C -0.482 177.238 177.584 0.226 0.000 1.057 44 A CA 0.193 52.351 52.037 0.202 0.000 0.623 44 A CB 0.760 19.872 19.000 0.187 0.000 1.338 44 A HN 2.181 nan 8.150 nan 0.000 0.464 45 S N -0.642 115.192 115.700 0.224 0.000 2.546 45 S HA 0.692 5.130 4.470 -0.053 0.000 0.274 45 S C -1.220 173.520 174.600 0.233 0.000 1.121 45 S CA -0.582 57.767 58.200 0.249 0.000 0.887 45 S CB 1.433 64.773 63.200 0.233 0.000 1.094 45 S HN 1.916 nan 8.310 nan 0.000 0.474 46 L N 3.085 124.459 121.223 0.253 0.000 2.281 46 L HA 0.560 4.868 4.340 -0.053 0.000 0.285 46 L C 0.494 177.472 176.870 0.180 0.000 1.074 46 L CA -0.278 54.694 54.840 0.220 0.000 0.817 46 L CB 0.473 42.653 42.059 0.202 0.000 1.168 46 L HN 0.859 nan 8.230 nan 0.000 0.434 47 I N 1.098 121.781 120.570 0.188 0.000 4.139 47 I HA 0.430 4.568 4.170 -0.053 0.000 0.335 47 I C 0.325 176.537 176.117 0.159 0.000 1.327 47 I CA 0.259 61.640 61.300 0.135 0.000 1.112 47 I CB 0.054 38.130 38.000 0.128 0.000 1.058 47 I HN 0.598 nan 8.210 nan 0.000 0.396 48 S N 0.383 116.230 115.700 0.244 0.000 2.694 48 S HA 0.183 4.622 4.470 -0.053 0.000 0.273 48 S C -0.227 174.607 174.600 0.391 0.000 1.180 48 S CA 0.035 58.415 58.200 0.300 0.000 0.864 48 S CB 0.703 64.082 63.200 0.298 0.000 1.198 48 S HN 0.228 nan 8.310 nan 0.000 0.499 49 D N -0.167 120.455 120.400 0.369 0.000 2.348 49 D HA 0.059 4.667 4.640 -0.053 0.000 0.216 49 D C 1.155 177.532 176.300 0.128 0.000 0.970 49 D CA 0.620 54.759 54.000 0.232 0.000 0.889 49 D CB -0.136 40.602 40.800 -0.104 0.000 0.912 49 D HN 0.496 nan 8.370 nan 0.000 0.524 50 R N -1.897 118.675 120.500 0.120 0.000 2.549 50 R HA 0.225 4.533 4.340 -0.053 0.000 0.361 50 R C -0.920 175.248 176.300 -0.219 0.000 0.969 50 R CA -0.412 55.638 56.100 -0.083 0.000 1.158 50 R CB 0.617 30.789 30.300 -0.213 0.000 1.456 50 R HN 0.062 nan 8.270 nan 0.000 0.540 51 W N 0.162 121.524 121.300 0.104 0.000 2.785 51 W HA 0.492 5.121 4.660 -0.052 0.000 0.333 51 W C -0.681 175.904 176.519 0.111 0.000 1.062 51 W CA -0.664 56.739 57.345 0.096 0.000 1.233 51 W CB 1.834 31.335 29.460 0.069 0.000 1.413 51 W HN -0.367 nan 8.180 nan 0.000 0.489 52 V N 4.522 124.656 119.914 0.367 0.000 2.604 52 V HA 0.450 4.538 4.120 -0.053 0.000 0.305 52 V C -0.972 175.297 176.094 0.291 0.000 1.043 52 V CA -1.070 61.395 62.300 0.274 0.000 0.888 52 V CB 1.682 33.626 31.823 0.201 0.000 0.995 52 V HN 0.338 nan 8.190 nan 0.000 0.429 53 L N 4.202 125.574 121.223 0.248 0.000 2.317 53 L HA 0.873 5.181 4.340 -0.053 0.000 0.281 53 L C -0.017 176.975 176.870 0.203 0.000 1.024 53 L CA 0.950 55.931 54.840 0.236 0.000 0.810 53 L CB 1.790 43.977 42.059 0.214 0.000 1.240 53 L HN 0.870 nan 8.230 nan 0.000 0.427 54 T N 2.810 117.474 114.554 0.183 0.000 2.647 54 T HA 0.816 5.134 4.350 -0.053 0.000 0.295 54 T C -1.293 173.452 174.700 0.076 0.000 1.126 54 T CA -0.045 62.129 62.100 0.125 0.000 1.040 54 T CB 1.138 70.063 68.868 0.096 0.000 1.472 54 T HN 0.849 nan 8.240 nan 0.000 0.500 55 A N 0.552 123.364 122.820 -0.013 0.000 2.327 55 A HA 0.713 5.002 4.320 -0.053 0.000 0.283 55 A C 1.486 178.949 177.584 -0.202 0.000 1.127 55 A CA 0.269 52.251 52.037 -0.092 0.000 0.810 55 A CB 0.255 19.140 19.000 -0.192 0.000 1.066 55 A HN 1.179 nan 8.150 nan 0.000 0.492 56 A N 1.270 123.918 122.820 -0.287 0.000 1.933 56 A HA -0.174 4.114 4.320 -0.053 0.000 0.218 56 A C 1.813 179.168 177.584 -0.382 0.000 1.175 56 A CA 1.834 53.566 52.037 -0.508 0.000 0.628 56 A CB -1.033 17.244 19.000 -1.207 0.000 0.814 56 A HN 1.105 nan 8.150 nan 0.000 0.444 57 H N -1.663 117.291 119.070 -0.193 0.000 2.521 57 H HA -0.090 4.434 4.556 -0.052 0.000 0.286 57 H C 1.832 177.183 175.328 0.038 0.000 1.034 57 H CA 1.369 57.454 56.048 0.061 0.000 1.278 57 H CB -0.808 29.059 29.762 0.175 0.000 1.386 57 H HN 0.420 nan 8.280 nan 0.000 0.567 58 c N 1.159 119.523 118.600 -0.393 0.000 2.419 58 c HA 0.109 4.647 4.570 -0.053 0.000 0.281 58 c C 1.538 175.587 174.090 -0.069 0.000 1.336 58 c CA 0.096 56.301 56.329 -0.206 0.000 1.770 58 c CB -0.825 41.569 42.510 -0.193 0.000 1.929 58 c HN 0.344 nan 8.230 nan 0.000 0.509 59 L N -0.766 120.418 121.223 -0.064 0.000 2.332 59 L HA 0.438 4.746 4.340 -0.053 0.000 0.269 59 L C 0.373 177.232 176.870 -0.019 0.000 1.016 59 L CA -0.040 54.780 54.840 -0.033 0.000 0.809 59 L CB 1.054 43.096 42.059 -0.028 0.000 1.280 59 L HN -0.099 nan 8.230 nan 0.000 0.447 60 T N -1.320 113.213 114.554 -0.035 0.000 2.936 60 T HA 0.174 4.492 4.350 -0.053 0.000 0.282 60 T C 0.842 175.520 174.700 -0.037 0.000 1.003 60 T CA -0.365 61.712 62.100 -0.039 0.000 1.005 60 T CB 1.257 70.103 68.868 -0.038 0.000 1.097 60 T HN 0.648 nan 8.240 nan 0.000 0.532 61 E N 1.465 121.637 120.200 -0.046 0.000 2.108 61 E HA -0.172 4.146 4.350 -0.053 0.000 0.203 61 E C 1.651 178.233 176.600 -0.030 0.000 1.022 61 E CA 2.181 58.554 56.400 -0.044 0.000 0.823 61 E CB -0.283 29.381 29.700 -0.061 0.000 0.744 61 E HN 0.680 nan 8.360 nan 0.000 0.456 62 N N 0.240 118.922 118.700 -0.030 0.000 2.461 62 N HA -0.035 4.674 4.740 -0.053 0.000 0.188 62 N C 0.364 175.861 175.510 -0.021 0.000 1.134 62 N CA 0.374 53.410 53.050 -0.023 0.000 0.878 62 N CB 0.326 38.799 38.487 -0.024 0.000 0.972 62 N HN 0.082 nan 8.380 nan 0.000 0.456 63 D N 0.357 120.742 120.400 -0.025 0.000 2.347 63 D HA 0.073 4.682 4.640 -0.053 0.000 0.215 63 D C 0.199 176.483 176.300 -0.026 0.000 0.976 63 D CA 0.694 54.676 54.000 -0.030 0.000 0.884 63 D CB 0.477 41.255 40.800 -0.036 0.000 0.915 63 D HN 0.266 nan 8.370 nan 0.000 0.526 64 L N 0.077 121.295 121.223 -0.008 0.000 2.354 64 L HA 0.528 4.837 4.340 -0.053 0.000 0.264 64 L C -0.582 176.315 176.870 0.044 0.000 1.008 64 L CA -0.897 53.952 54.840 0.014 0.000 0.819 64 L CB 2.283 44.350 42.059 0.014 0.000 1.339 64 L HN -0.317 nan 8.230 nan 0.000 0.420 65 L N 1.152 122.432 121.223 0.095 0.000 2.333 65 L HA 0.682 4.990 4.340 -0.053 0.000 0.263 65 L C -0.809 176.132 176.870 0.119 0.000 1.014 65 L CA -0.945 53.959 54.840 0.106 0.000 0.820 65 L CB 2.568 44.711 42.059 0.139 0.000 1.352 65 L HN 0.186 nan 8.230 nan 0.000 0.421 66 V N 1.709 121.674 119.914 0.085 0.000 2.435 66 V HA 0.500 4.589 4.120 -0.053 0.000 0.290 66 V C -0.342 175.788 176.094 0.060 0.000 1.030 66 V CA -0.515 61.837 62.300 0.088 0.000 0.881 66 V CB 1.723 33.598 31.823 0.086 0.000 0.983 66 V HN 0.636 nan 8.190 nan 0.000 0.445 67 R N 5.488 126.013 120.500 0.042 0.000 2.393 67 R HA 0.715 5.023 4.340 -0.053 0.000 0.315 67 R C -1.177 175.149 176.300 0.044 0.000 0.952 67 R CA -0.445 55.648 56.100 -0.013 0.000 0.842 67 R CB 1.843 32.053 30.300 -0.150 0.000 1.163 67 R HN 0.584 nan 8.270 nan 0.000 0.450 68 I N 0.410 121.017 120.570 0.062 0.000 2.603 68 I HA 0.450 4.589 4.170 -0.053 0.000 0.300 68 I C 0.991 177.165 176.117 0.095 0.000 1.017 68 I CA -0.622 60.744 61.300 0.110 0.000 1.098 68 I CB 2.165 40.241 38.000 0.126 0.000 1.279 68 I HN 0.865 nan 8.210 nan 0.000 0.437 69 G N 2.918 111.791 108.800 0.121 0.000 2.143 69 G HA2 -0.214 3.714 3.960 -0.053 0.000 0.249 69 G HA3 -0.214 3.714 3.960 -0.053 0.000 0.249 69 G C 0.121 175.071 174.900 0.083 0.000 0.981 69 G CA -0.275 44.892 45.100 0.112 0.000 0.665 69 G HN 0.578 nan 8.290 nan 0.000 0.528 70 K N -1.280 119.211 120.400 0.151 0.000 2.090 70 K HA 0.594 4.882 4.320 -0.053 0.000 0.250 70 K C 0.766 177.584 176.600 0.364 0.000 1.004 70 K CA -0.263 56.128 56.287 0.173 0.000 0.919 70 K CB 1.161 33.719 32.500 0.098 0.000 1.045 70 K HN 0.309 nan 8.250 nan 0.000 0.471 71 H N -0.647 118.534 119.070 0.184 0.000 1.955 71 H HA 0.121 4.634 4.556 -0.073 0.000 0.196 71 H C 0.065 175.591 175.328 0.331 0.000 0.891 71 H CA 0.209 56.385 56.048 0.214 0.000 1.001 71 H CB 0.355 30.140 29.762 0.039 0.000 1.195 71 H HN 0.457 nan 8.280 nan 0.000 0.384 72 S N 0.909 116.683 115.700 0.122 0.000 2.549 72 S HA 0.074 4.513 4.470 -0.053 0.000 0.283 72 S C 1.483 176.034 174.600 -0.081 0.000 1.320 72 S CA -0.098 58.110 58.200 0.014 0.000 1.058 72 S CB 0.705 63.896 63.200 -0.015 0.000 0.882 72 S HN 0.544 nan 8.310 nan 0.000 0.498 73 R N 2.212 122.655 120.500 -0.096 0.000 2.061 73 R HA -0.077 4.231 4.340 -0.053 0.000 0.230 73 R C 2.055 178.181 176.300 -0.290 0.000 1.140 73 R CA 2.228 58.092 56.100 -0.394 0.000 0.940 73 R CB -0.875 29.380 30.300 -0.075 0.000 0.839 73 R HN 0.841 nan 8.270 nan 0.000 0.429 74 T N -2.019 112.461 114.554 -0.124 0.000 3.044 74 T HA 0.224 4.543 4.350 -0.053 0.000 0.255 74 T C 1.238 175.895 174.700 -0.071 0.000 1.073 74 T CA 0.406 62.462 62.100 -0.073 0.000 1.125 74 T CB -0.373 68.485 68.868 -0.017 0.000 0.908 74 T HN 0.333 nan 8.240 nan 0.000 0.480 75 R N 0.497 120.953 120.500 -0.072 0.000 2.594 75 R HA 0.542 4.850 4.340 -0.053 0.000 0.272 75 R C 0.010 176.278 176.300 -0.052 0.000 1.074 75 R CA -0.536 55.538 56.100 -0.043 0.000 1.105 75 R CB -0.641 29.634 30.300 -0.042 0.000 1.008 75 R HN 0.559 nan 8.270 nan 0.000 0.472 76 Y N 0.846 121.074 120.300 -0.119 0.000 2.488 76 Y HA 0.641 5.169 4.550 -0.037 0.000 0.385 76 Y C 0.575 176.412 175.900 -0.106 0.000 1.371 76 Y CA -0.706 57.313 58.100 -0.136 0.000 1.712 76 Y CB 0.910 39.301 38.460 -0.115 0.000 1.715 76 Y HN 0.823 nan 8.280 nan 0.000 0.607 77 R N 1.054 121.157 120.500 -0.662 0.000 2.579 77 R HA 0.203 4.511 4.340 -0.053 0.000 0.260 77 R C -0.982 175.171 176.300 -0.246 0.000 1.103 77 R CA -0.166 55.666 56.100 -0.447 0.000 0.942 77 R CB 0.613 30.820 30.300 -0.156 0.000 1.251 77 R HN 0.851 nan 8.270 nan 0.000 0.450 78 N N 1.532 120.136 118.700 -0.159 0.000 2.936 78 N HA -0.207 4.502 4.740 -0.053 0.000 0.236 78 N C 0.049 175.495 175.510 -0.105 0.000 0.930 78 N CA 2.092 55.089 53.050 -0.088 0.000 0.966 78 N CB -1.018 37.429 38.487 -0.065 0.000 1.090 78 N HN 0.628 nan 8.380 nan 0.000 0.592 79 I N -0.329 120.125 120.570 -0.192 0.000 3.669 79 I HA 0.042 4.180 4.170 -0.053 0.000 0.255 79 I C 0.931 176.958 176.117 -0.150 0.000 1.144 79 I CA -0.233 60.929 61.300 -0.229 0.000 1.447 79 I CB 0.042 37.781 38.000 -0.435 0.000 1.622 79 I HN 0.127 nan 8.210 nan 0.000 0.435 80 E N 3.413 123.488 120.200 -0.207 0.000 2.392 80 E HA 0.210 4.528 4.350 -0.053 0.000 0.259 80 E C -0.781 175.790 176.600 -0.048 0.000 1.108 80 E CA -0.307 56.024 56.400 -0.115 0.000 0.916 80 E CB 0.774 30.376 29.700 -0.164 0.000 0.989 80 E HN -0.017 nan 8.360 nan 0.000 0.432 81 K N 2.158 122.566 120.400 0.014 0.000 2.316 81 K HA 0.485 4.773 4.320 -0.053 0.000 0.251 81 K C -0.580 176.047 176.600 0.046 0.000 0.934 81 K CA -0.712 55.601 56.287 0.045 0.000 0.802 81 K CB 1.814 34.353 32.500 0.066 0.000 1.171 81 K HN 0.559 nan 8.250 nan 0.000 0.426 82 I N 1.320 121.922 120.570 0.052 0.000 2.406 82 I HA 0.270 4.408 4.170 -0.053 0.000 0.290 82 I C -0.261 175.877 176.117 0.034 0.000 0.999 82 I CA -0.547 60.775 61.300 0.037 0.000 1.124 82 I CB 1.986 40.007 38.000 0.035 0.000 1.289 82 I HN 0.327 nan 8.210 nan 0.000 0.441 83 S N 6.491 122.211 115.700 0.034 0.000 2.526 83 S HA 0.636 5.074 4.470 -0.053 0.000 0.293 83 S C -0.391 174.221 174.600 0.020 0.000 1.092 83 S CA -0.743 57.473 58.200 0.026 0.000 0.980 83 S CB 2.111 65.329 63.200 0.030 0.000 1.048 83 S HN 0.454 nan 8.310 nan 0.000 0.483 84 M N 2.729 122.331 119.600 0.004 0.000 2.342 84 M HA 0.414 4.862 4.480 -0.053 0.000 0.332 84 M C -0.990 175.298 176.300 -0.021 0.000 1.166 84 M CA -0.767 54.531 55.300 -0.004 0.000 1.086 84 M CB 0.490 33.084 32.600 -0.011 0.000 1.541 84 M HN 0.230 nan 8.290 nan 0.000 0.462 85 L N 1.909 123.117 121.223 -0.024 0.000 2.292 85 L HA 0.202 4.511 4.340 -0.053 0.000 0.284 85 L C 1.150 177.980 176.870 -0.067 0.000 1.065 85 L CA 0.538 55.350 54.840 -0.046 0.000 0.806 85 L CB 0.706 42.744 42.059 -0.034 0.000 1.175 85 L HN 0.840 nan 8.230 nan 0.000 0.431 86 E N 2.686 122.828 120.200 -0.098 0.000 2.086 86 E HA 0.054 4.373 4.350 -0.053 0.000 0.190 86 E C 0.190 176.715 176.600 -0.124 0.000 0.975 86 E CA 1.087 57.427 56.400 -0.100 0.000 0.813 86 E CB 0.556 30.189 29.700 -0.112 0.000 0.768 86 E HN 0.603 nan 8.360 nan 0.000 0.457 87 K N 0.299 120.602 120.400 -0.162 0.000 2.572 87 K HA 0.495 4.784 4.320 -0.053 0.000 0.263 87 K C -1.246 175.190 176.600 -0.273 0.000 0.932 87 K CA -0.528 55.602 56.287 -0.262 0.000 0.838 87 K CB 0.662 32.938 32.500 -0.374 0.000 1.366 87 K HN 0.103 nan 8.250 nan 0.000 0.425 88 I N 2.315 122.698 120.570 -0.311 0.000 2.377 88 I HA 0.549 4.687 4.170 -0.053 0.000 0.293 88 I C -1.083 174.847 176.117 -0.312 0.000 0.987 88 I CA -1.135 60.063 61.300 -0.170 0.000 1.185 88 I CB 1.363 39.318 38.000 -0.075 0.000 1.341 88 I HN 0.706 nan 8.210 nan 0.000 0.455 89 Y N 6.462 126.846 120.300 0.140 0.000 2.326 89 Y HA 0.531 5.049 4.550 -0.053 0.000 0.331 89 Y C -0.009 176.107 175.900 0.359 0.000 0.962 89 Y CA -0.616 57.610 58.100 0.210 0.000 1.167 89 Y CB 1.203 39.781 38.460 0.196 0.000 1.148 89 Y HN 0.282 nan 8.280 nan 0.000 0.463 90 I N 2.604 123.405 120.570 0.385 0.000 2.437 90 I HA 0.194 4.332 4.170 -0.053 0.000 0.298 90 I C 0.142 176.338 176.117 0.131 0.000 0.984 90 I CA -0.995 60.442 61.300 0.229 0.000 1.214 90 I CB 1.282 39.362 38.000 0.135 0.000 1.365 90 I HN 0.658 nan 8.210 nan 0.000 0.469 91 H N 7.743 126.557 119.070 -0.426 0.000 3.094 91 H HA -0.001 4.523 4.556 -0.053 0.000 0.320 91 H C -1.468 173.739 175.328 -0.202 0.000 1.000 91 H CA -0.434 55.130 56.048 -0.806 0.000 1.413 91 H CB 0.923 30.173 29.762 -0.853 0.000 1.405 91 H HN 0.298 nan 8.280 nan 0.000 0.586 92 P HA -0.115 nan 4.420 nan 0.000 0.223 92 P C 0.157 177.551 177.300 0.158 0.000 1.151 92 P CA 1.261 64.398 63.100 0.062 0.000 0.787 92 P CB 0.380 32.100 31.700 0.032 0.000 0.788 93 R N -1.423 119.277 120.500 0.334 0.000 2.586 93 R HA 0.140 4.448 4.340 -0.053 0.000 0.336 93 R C 0.077 176.438 176.300 0.103 0.000 1.060 93 R CA -0.729 55.480 56.100 0.181 0.000 1.079 93 R CB -0.409 29.968 30.300 0.128 0.000 1.317 93 R HN 0.091 nan 8.270 nan 0.000 0.568 94 Y N 2.404 122.720 120.300 0.025 0.000 2.745 94 Y HA -0.061 4.458 4.550 -0.052 0.000 0.335 94 Y C 0.060 175.956 175.900 -0.006 0.000 1.212 94 Y CA -0.562 57.534 58.100 -0.006 0.000 1.535 94 Y CB 0.044 38.555 38.460 0.085 0.000 1.220 94 Y HN -0.047 nan 8.280 nan 0.000 0.531 95 N N 8.650 127.171 118.700 -0.298 0.000 3.083 95 N HA 0.025 4.734 4.740 -0.053 0.000 0.260 95 N C -0.349 174.795 175.510 -0.610 0.000 1.163 95 N CA -0.588 52.174 53.050 -0.480 0.000 1.060 95 N CB -0.278 38.034 38.487 -0.291 0.000 1.345 95 N HN 0.775 nan 8.380 nan 0.000 0.515 96 W N 3.195 123.990 121.300 -0.841 0.000 2.423 96 W HA 0.184 4.813 4.660 -0.052 0.000 0.447 96 W C 0.878 177.201 176.519 -0.327 0.000 0.711 96 W CA -0.643 56.327 57.345 -0.624 0.000 2.283 96 W CB -0.916 28.196 29.460 -0.580 0.000 0.914 96 W HN 0.495 nan 8.180 nan 0.000 0.641 97 E N 3.061 123.062 120.200 -0.331 0.000 2.239 97 E HA -0.368 3.951 4.350 -0.053 0.000 0.240 97 E C 1.098 177.512 176.600 -0.310 0.000 1.079 97 E CA 3.145 59.380 56.400 -0.275 0.000 0.991 97 E CB -0.192 29.355 29.700 -0.255 0.000 0.863 97 E HN 0.454 nan 8.360 nan 0.000 0.491 98 N N -1.116 117.387 118.700 -0.327 0.000 2.232 98 N HA 0.044 4.752 4.740 -0.053 0.000 0.240 98 N C -0.060 175.195 175.510 -0.424 0.000 1.307 98 N CA 0.042 52.821 53.050 -0.452 0.000 0.859 98 N CB 0.669 38.934 38.487 -0.370 0.000 1.260 98 N HN 0.224 nan 8.380 nan 0.000 0.501 99 L N 0.327 121.401 121.223 -0.248 0.000 4.232 99 L HA -0.195 4.113 4.340 -0.053 0.000 0.415 99 L C -0.498 176.421 176.870 0.082 0.000 1.168 99 L CA 0.255 55.087 54.840 -0.013 0.000 0.966 99 L CB -2.376 39.666 42.059 -0.028 0.000 2.052 99 L HN 0.393 nan 8.230 nan 0.000 0.887 100 D N 1.356 121.745 120.400 -0.019 0.000 2.525 100 D HA 0.155 4.764 4.640 -0.053 0.000 0.235 100 D C 0.917 177.240 176.300 0.038 0.000 1.137 100 D CA 0.609 54.613 54.000 0.006 0.000 0.868 100 D CB 0.321 41.083 40.800 -0.064 0.000 1.180 100 D HN 0.299 nan 8.370 nan 0.000 0.465 101 R N 1.599 122.089 120.500 -0.017 0.000 3.261 101 R HA -0.207 4.101 4.340 -0.053 0.000 0.257 101 R C -0.725 175.564 176.300 -0.019 0.000 1.014 101 R CA 0.416 56.417 56.100 -0.165 0.000 0.681 101 R CB -1.707 28.272 30.300 -0.535 0.000 1.155 101 R HN 0.410 nan 8.270 nan 0.000 0.424 102 D N 1.482 121.938 120.400 0.093 0.000 2.545 102 D HA 0.333 4.941 4.640 -0.053 0.000 0.227 102 D C -0.168 176.114 176.300 -0.030 0.000 1.150 102 D CA 0.170 54.213 54.000 0.071 0.000 1.046 102 D CB 0.112 41.058 40.800 0.244 0.000 1.098 102 D HN 0.414 nan 8.370 nan 0.000 0.502 103 I N 0.916 121.402 120.570 -0.141 0.000 2.841 103 I HA 0.662 4.801 4.170 -0.053 0.000 0.298 103 I C -1.867 174.233 176.117 -0.028 0.000 1.304 103 I CA -0.608 60.678 61.300 -0.023 0.000 1.019 103 I CB 1.798 39.831 38.000 0.055 0.000 1.282 103 I HN 0.246 nan 8.210 nan 0.000 0.432 104 A N 7.009 129.924 122.820 0.159 0.000 2.549 104 A HA 0.802 5.091 4.320 -0.053 0.000 0.297 104 A C -2.092 175.744 177.584 0.421 0.000 1.061 104 A CA -0.512 51.698 52.037 0.288 0.000 0.690 104 A CB 1.689 20.753 19.000 0.108 0.000 1.287 104 A HN 0.630 nan 8.150 nan 0.000 0.402 105 L N 1.493 123.040 121.223 0.539 0.000 2.334 105 L HA 0.689 4.997 4.340 -0.053 0.000 0.276 105 L C -0.415 176.761 176.870 0.510 0.000 1.014 105 L CA -0.302 54.831 54.840 0.489 0.000 0.815 105 L CB 1.928 44.211 42.059 0.374 0.000 1.268 105 L HN 0.761 nan 8.230 nan 0.000 0.428 106 M N 3.365 123.227 119.600 0.437 0.000 2.321 106 M HA 0.409 4.857 4.480 -0.053 0.000 0.315 106 M C -0.787 175.570 176.300 0.094 0.000 1.052 106 M CA -0.516 54.932 55.300 0.247 0.000 0.936 106 M CB 2.311 34.995 32.600 0.140 0.000 1.639 106 M HN 0.328 nan 8.290 nan 0.000 0.433 107 K N 3.832 124.124 120.400 -0.180 0.000 2.213 107 K HA 0.632 4.920 4.320 -0.053 0.000 0.270 107 K C -1.283 175.105 176.600 -0.353 0.000 1.002 107 K CA -0.476 55.401 56.287 -0.683 0.000 0.868 107 K CB 0.993 32.951 32.500 -0.902 0.000 1.093 107 K HN 0.704 nan 8.250 nan 0.000 0.454 108 L N 4.368 125.394 121.223 -0.329 0.000 2.418 108 L HA 0.228 4.536 4.340 -0.053 0.000 0.265 108 L C 1.491 178.270 176.870 -0.152 0.000 1.143 108 L CA -0.457 54.285 54.840 -0.164 0.000 0.809 108 L CB 0.907 42.908 42.059 -0.096 0.000 1.124 108 L HN 0.768 nan 8.230 nan 0.000 0.456 109 K N 0.791 121.135 120.400 -0.092 0.000 2.057 109 K HA -0.058 4.230 4.320 -0.053 0.000 0.207 109 K C -0.027 176.536 176.600 -0.062 0.000 1.049 109 K CA 1.356 57.600 56.287 -0.071 0.000 0.931 109 K CB 0.250 32.723 32.500 -0.045 0.000 0.714 109 K HN 0.466 nan 8.250 nan 0.000 0.440 110 K N 0.294 120.661 120.400 -0.054 0.000 2.482 110 K HA 0.337 4.625 4.320 -0.053 0.000 0.257 110 K C -2.845 173.728 176.600 -0.045 0.000 0.969 110 K CA -2.125 54.135 56.287 -0.045 0.000 0.842 110 K CB 1.421 33.904 32.500 -0.028 0.000 1.359 110 K HN -0.168 nan 8.250 nan 0.000 0.441 111 P HA 0.034 nan 4.420 nan 0.000 0.269 111 P C -0.212 177.070 177.300 -0.029 0.000 1.209 111 P CA -0.388 62.684 63.100 -0.047 0.000 0.776 111 P CB 0.816 32.473 31.700 -0.073 0.000 0.876 112 V N 2.167 122.085 119.914 0.006 0.000 2.644 112 V HA 0.550 4.638 4.120 -0.053 0.000 0.295 112 V C -0.020 176.080 176.094 0.010 0.000 1.053 112 V CA -0.718 61.612 62.300 0.050 0.000 0.987 112 V CB 1.096 33.000 31.823 0.134 0.000 1.006 112 V HN 0.767 nan 8.190 nan 0.000 0.472 113 A N 6.227 129.068 122.820 0.036 0.000 2.366 113 A HA 0.642 4.931 4.320 -0.053 0.000 0.272 113 A C -0.388 177.307 177.584 0.185 0.000 1.135 113 A CA -0.361 51.680 52.037 0.006 0.000 0.804 113 A CB -0.074 18.937 19.000 0.019 0.000 1.064 113 A HN 0.664 nan 8.150 nan 0.000 0.499 114 F N 1.582 121.560 119.950 0.046 0.000 2.440 114 F HA 0.517 5.011 4.527 -0.055 0.000 0.323 114 F C 1.337 177.179 175.800 0.071 0.000 1.192 114 F CA 0.001 58.041 58.000 0.066 0.000 1.252 114 F CB 0.791 39.831 39.000 0.066 0.000 1.214 114 F HN 0.794 nan 8.300 nan 0.000 0.578 115 S N -0.696 115.174 115.700 0.283 0.000 2.724 115 S HA 0.297 4.735 4.470 -0.053 0.000 0.278 115 S C 0.036 174.608 174.600 -0.046 0.000 1.190 115 S CA -0.733 57.538 58.200 0.118 0.000 0.860 115 S CB 1.084 64.375 63.200 0.151 0.000 1.206 115 S HN 0.333 nan 8.310 nan 0.000 0.507 116 D N -0.007 120.212 120.400 -0.301 0.000 2.263 116 D HA 0.037 4.646 4.640 -0.053 0.000 0.208 116 D C 0.674 176.557 176.300 -0.695 0.000 0.971 116 D CA 1.600 55.224 54.000 -0.626 0.000 0.867 116 D CB -0.268 39.924 40.800 -1.013 0.000 0.929 116 D HN 0.608 nan 8.370 nan 0.000 0.492 117 Y N -0.875 119.405 120.300 -0.034 0.000 2.481 117 Y HA 0.379 4.916 4.550 -0.021 0.000 0.247 117 Y C 0.564 176.435 175.900 -0.049 0.000 1.151 117 Y CA -0.278 57.782 58.100 -0.067 0.000 1.238 117 Y CB 0.855 39.285 38.460 -0.050 0.000 1.179 117 Y HN -0.206 nan 8.280 nan 0.000 0.524 118 I N 0.562 121.193 120.570 0.101 0.000 2.468 118 I HA 0.363 4.502 4.170 -0.053 0.000 0.284 118 I C -1.281 174.858 176.117 0.037 0.000 1.038 118 I CA -0.502 60.861 61.300 0.104 0.000 1.083 118 I CB 1.544 39.659 38.000 0.192 0.000 1.223 118 I HN 0.064 nan 8.210 nan 0.000 0.443 119 H N 7.056 126.004 119.070 -0.204 0.000 3.112 119 H HA 0.420 4.944 4.556 -0.054 0.000 0.347 119 H C -2.943 172.270 175.328 -0.191 0.000 1.188 119 H CA -0.978 54.818 56.048 -0.421 0.000 1.240 119 H CB 3.143 32.775 29.762 -0.216 0.000 1.920 119 H HN 0.210 nan 8.280 nan 0.000 0.535 120 P HA 0.127 nan 4.420 nan 0.000 0.277 120 P C -0.616 176.726 177.300 0.070 0.000 1.240 120 P CA -0.377 62.654 63.100 -0.115 0.000 0.798 120 P CB 1.734 33.307 31.700 -0.212 0.000 0.979 121 V N 2.540 122.417 119.914 -0.062 0.000 2.904 121 V HA 0.220 4.308 4.120 -0.053 0.000 0.305 121 V C -0.038 175.860 176.094 -0.328 0.000 1.067 121 V CA -0.359 61.621 62.300 -0.532 0.000 1.044 121 V CB 1.036 32.219 31.823 -1.065 0.000 1.050 121 V HN 0.688 nan 8.190 nan 0.000 0.475 122 C N 5.370 124.416 119.300 -0.424 0.000 2.459 122 C HA 0.503 4.931 4.460 -0.053 0.000 0.374 122 C C 0.173 175.098 174.990 -0.109 0.000 1.241 122 C CA -0.842 57.975 59.018 -0.334 0.000 2.352 122 C CB -0.015 27.260 27.740 -0.775 0.000 2.490 122 C HN 0.721 nan 8.230 nan 0.000 0.583 123 L N 3.881 125.140 121.223 0.059 0.000 2.322 123 L HA 0.431 4.739 4.340 -0.053 0.000 0.279 123 L C -1.990 175.104 176.870 0.374 0.000 1.036 123 L CA -1.484 53.477 54.840 0.202 0.000 0.807 123 L CB 1.270 43.416 42.059 0.145 0.000 1.226 123 L HN 0.436 nan 8.230 nan 0.000 0.433 124 P HA 0.098 nan 4.420 nan 0.000 0.271 124 P C -1.416 176.001 177.300 0.195 0.000 1.216 124 P CA -0.395 62.824 63.100 0.199 0.000 0.776 124 P CB 0.693 32.444 31.700 0.085 0.000 0.881 125 D N 0.979 121.386 120.400 0.011 0.000 2.466 125 D HA 0.187 4.795 4.640 -0.053 0.000 0.262 125 D C 1.369 177.454 176.300 -0.360 0.000 1.177 125 D CA -0.782 53.227 54.000 0.014 0.000 1.035 125 D CB 0.698 41.505 40.800 0.013 0.000 1.105 125 D HN 0.219 nan 8.370 nan 0.000 0.551 126 R N -0.646 119.633 120.500 -0.369 0.000 2.105 126 R HA -0.190 4.118 4.340 -0.053 0.000 0.239 126 R C 1.229 177.213 176.300 -0.526 0.000 1.135 126 R CA 1.557 57.191 56.100 -0.777 0.000 0.967 126 R CB 0.002 30.185 30.300 -0.195 0.000 0.861 126 R HN 0.474 nan 8.270 nan 0.000 0.442 127 E N -0.280 119.736 120.200 -0.308 0.000 2.112 127 E HA -0.005 4.314 4.350 -0.053 0.000 0.190 127 E C 0.267 176.699 176.600 -0.280 0.000 0.979 127 E CA 0.881 57.138 56.400 -0.238 0.000 0.814 127 E CB -0.115 29.494 29.700 -0.152 0.000 0.762 127 E HN 0.124 nan 8.360 nan 0.000 0.460 128 T N 1.809 116.158 114.554 -0.342 0.000 2.831 128 T HA 0.117 4.436 4.350 -0.053 0.000 0.291 128 T C 0.951 175.420 174.700 -0.385 0.000 0.981 128 T CA 0.601 62.453 62.100 -0.414 0.000 1.174 128 T CB 0.096 68.554 68.868 -0.683 0.000 0.929 128 T HN 0.219 nan 8.240 nan 0.000 0.532 129 L N 1.305 122.429 121.223 -0.166 0.000 2.208 129 L HA -0.145 4.163 4.340 -0.053 0.000 0.478 129 L C 0.629 177.358 176.870 -0.236 0.000 0.724 129 L CA 0.448 55.236 54.840 -0.087 0.000 2.975 129 L CB -0.982 41.027 42.059 -0.083 0.000 0.837 129 L HN 0.530 nan 8.230 nan 0.000 0.703 130 L N 2.963 123.992 121.223 -0.324 0.000 2.391 130 L HA 0.170 4.479 4.340 -0.053 0.000 0.249 130 L C 0.294 176.908 176.870 -0.427 0.000 1.308 130 L CA 0.566 55.157 54.840 -0.415 0.000 1.209 130 L CB -0.061 41.733 42.059 -0.440 0.000 1.401 130 L HN 0.217 nan 8.230 nan 0.000 0.416 131 Q N 1.378 120.847 119.800 -0.552 0.000 2.356 131 Q HA 0.559 4.867 4.340 -0.053 0.000 0.270 131 Q C -0.199 175.557 176.000 -0.406 0.000 1.058 131 Q CA -0.866 54.580 55.803 -0.595 0.000 0.802 131 Q CB 2.762 30.866 28.738 -1.056 0.000 1.303 131 Q HN 0.493 nan 8.270 nan 0.000 0.444 132 A N 0.940 123.612 122.820 -0.248 0.000 2.584 132 A HA 0.344 4.632 4.320 -0.053 0.000 0.239 132 A C 1.269 178.833 177.584 -0.032 0.000 1.043 132 A CA 1.335 53.293 52.037 -0.132 0.000 0.756 132 A CB -0.685 18.252 19.000 -0.105 0.000 0.963 132 A HN 1.104 nan 8.150 nan 0.000 0.511 133 G N 0.897 109.713 108.800 0.026 0.000 2.299 133 G HA2 -0.237 3.691 3.960 -0.053 0.000 0.237 133 G HA3 -0.237 3.691 3.960 -0.053 0.000 0.237 133 G C 0.130 175.155 174.900 0.209 0.000 1.027 133 G CA 0.379 45.543 45.100 0.106 0.000 0.619 133 G HN 0.828 nan 8.290 nan 0.000 0.513 134 Y N 2.048 122.309 120.300 -0.064 0.000 2.425 134 Y HA 0.529 5.047 4.550 -0.053 0.000 0.331 134 Y C 1.198 177.076 175.900 -0.036 0.000 1.157 134 Y CA -0.539 57.526 58.100 -0.058 0.000 1.372 134 Y CB 0.607 39.019 38.460 -0.081 0.000 1.253 134 Y HN 0.129 nan 8.280 nan 0.000 0.536 135 K N 1.739 122.181 120.400 0.070 0.000 2.130 135 K HA 0.632 4.920 4.320 -0.053 0.000 0.268 135 K C 0.353 176.944 176.600 -0.014 0.000 0.983 135 K CA -0.528 55.776 56.287 0.029 0.000 0.893 135 K CB 1.430 33.925 32.500 -0.009 0.000 1.066 135 K HN 0.868 nan 8.250 nan 0.000 0.450 136 G N 1.098 109.813 108.800 -0.141 0.000 3.016 136 G HA2 0.538 4.466 3.960 -0.053 0.000 0.270 136 G HA3 0.538 4.466 3.960 -0.053 0.000 0.270 136 G C -1.305 173.218 174.900 -0.629 0.000 1.352 136 G CA -0.595 44.130 45.100 -0.625 0.000 1.060 136 G HN 0.514 nan 8.290 nan 0.000 0.538 137 R N -0.833 119.265 120.500 -0.669 0.000 2.575 137 R HA 0.616 4.924 4.340 -0.053 0.000 0.293 137 R C -1.677 174.449 176.300 -0.289 0.000 0.983 137 R CA -0.419 55.500 56.100 -0.301 0.000 0.887 137 R CB 2.178 32.448 30.300 -0.051 0.000 1.184 137 R HN 0.347 nan 8.270 nan 0.000 0.445 138 V N 2.708 122.554 119.914 -0.114 0.000 2.680 138 V HA 0.577 4.665 4.120 -0.053 0.000 0.309 138 V C -0.345 175.754 176.094 0.009 0.000 1.052 138 V CA -0.679 61.639 62.300 0.030 0.000 0.908 138 V CB 2.091 34.032 31.823 0.197 0.000 1.001 138 V HN 0.995 nan 8.190 nan 0.000 0.431 139 T N 0.181 114.736 114.554 0.001 0.000 2.900 139 T HA 0.955 5.273 4.350 -0.053 0.000 0.295 139 T C -0.199 174.418 174.700 -0.139 0.000 1.044 139 T CA -0.358 61.676 62.100 -0.110 0.000 0.995 139 T CB 2.108 70.871 68.868 -0.175 0.000 1.072 139 T HN 1.430 nan 8.240 nan 0.000 0.473 140 G N -0.163 108.473 108.800 -0.273 0.000 2.356 140 G HA2 0.426 4.355 3.960 -0.053 0.000 0.294 140 G HA3 0.426 4.355 3.960 -0.053 0.000 0.294 140 G C -1.307 173.416 174.900 -0.294 0.000 1.423 140 G CA -0.873 44.072 45.100 -0.258 0.000 0.806 140 G HN 0.673 nan 8.290 nan 0.000 0.527 141 W N 1.187 122.511 121.300 0.040 0.000 3.067 141 W HA 0.386 5.015 4.660 -0.052 0.000 0.417 141 W C 1.030 177.572 176.519 0.037 0.000 1.029 141 W CA -0.195 57.164 57.345 0.024 0.000 1.992 141 W CB 0.823 30.296 29.460 0.022 0.000 1.122 141 W HN 0.797 nan 8.180 nan 0.000 0.681 142 G N 1.406 110.332 108.800 0.209 0.000 2.611 142 G HA2 0.007 3.936 3.960 -0.053 0.000 0.273 142 G HA3 0.007 3.936 3.960 -0.053 0.000 0.273 142 G C 0.295 175.266 174.900 0.119 0.000 1.305 142 G CA -0.507 44.688 45.100 0.159 0.000 1.010 142 G HN -0.092 nan 8.290 nan 0.000 0.509 143 N N -0.565 118.193 118.700 0.097 0.000 2.407 143 N HA -0.011 4.698 4.740 -0.053 0.000 0.250 143 N C 1.341 176.890 175.510 0.064 0.000 1.236 143 N CA -0.063 53.032 53.050 0.075 0.000 0.879 143 N CB 1.038 39.564 38.487 0.065 0.000 1.088 143 N HN 0.323 nan 8.380 nan 0.000 0.450 144 L N -0.034 121.221 121.223 0.055 0.000 2.552 144 L HA 0.025 4.333 4.340 -0.053 0.000 0.227 144 L C 0.743 177.637 176.870 0.040 0.000 1.146 144 L CA 0.581 55.447 54.840 0.044 0.000 0.858 144 L CB -0.295 41.787 42.059 0.038 0.000 0.969 144 L HN 0.576 nan 8.230 nan 0.000 0.451 145 K N -0.135 120.289 120.400 0.041 0.000 2.642 145 K HA 0.115 4.404 4.320 -0.053 0.000 0.290 145 K C -1.123 175.499 176.600 0.037 0.000 1.006 145 K CA -0.625 55.684 56.287 0.036 0.000 0.869 145 K CB 0.770 33.288 32.500 0.030 0.000 1.499 145 K HN 0.042 nan 8.250 nan 0.000 0.403 146 E N 2.415 122.635 120.200 0.034 0.000 2.148 146 E HA 0.296 4.614 4.350 -0.053 0.000 0.308 146 E C -0.870 175.747 176.600 0.029 0.000 1.278 146 E CA -0.322 56.098 56.400 0.034 0.000 1.368 146 E CB -0.483 29.237 29.700 0.033 0.000 1.229 146 E HN 0.643 nan 8.360 nan 0.000 0.494 151 Q N 1.366 121.195 119.800 0.049 0.000 2.309 151 Q HA 0.588 4.897 4.340 -0.053 0.000 0.264 151 Q C -2.236 173.804 176.000 0.066 0.000 1.008 151 Q CA -1.719 54.124 55.803 0.066 0.000 0.853 151 Q CB 2.719 31.497 28.738 0.067 0.000 1.314 151 Q HN 0.249 nan 8.270 nan 0.000 0.448 152 P HA 0.023 nan 4.420 nan 0.000 0.277 152 P C -0.033 177.314 177.300 0.079 0.000 1.240 152 P CA -0.167 62.977 63.100 0.074 0.000 0.798 152 P CB 1.746 33.493 31.700 0.079 0.000 0.979 153 S N 1.206 116.934 115.700 0.046 0.000 2.406 153 S HA 0.019 4.458 4.470 -0.053 0.000 0.228 153 S C 0.882 175.497 174.600 0.025 0.000 1.020 153 S CA 1.017 59.236 58.200 0.032 0.000 0.965 153 S CB -0.492 62.718 63.200 0.017 0.000 0.798 153 S HN 0.468 nan 8.310 nan 0.000 0.488 154 V N -1.326 118.583 119.914 -0.008 0.000 3.160 154 V HA 0.667 4.755 4.120 -0.053 0.000 0.310 154 V C -0.348 175.679 176.094 -0.111 0.000 1.181 154 V CA -1.528 60.693 62.300 -0.132 0.000 1.047 154 V CB 1.031 32.536 31.823 -0.530 0.000 1.068 154 V HN 0.199 nan 8.190 nan 0.000 0.441 155 L N 2.633 123.694 121.223 -0.270 0.000 2.615 155 L HA 0.204 4.512 4.340 -0.053 0.000 0.284 155 L C 0.245 176.910 176.870 -0.343 0.000 1.237 155 L CA 1.325 55.808 54.840 -0.595 0.000 0.905 155 L CB -0.222 41.480 42.059 -0.594 0.000 1.149 155 L HN 0.843 nan 8.230 nan 0.000 0.499 156 Q N 3.874 123.484 119.800 -0.317 0.000 2.248 156 Q HA 0.683 4.991 4.340 -0.053 0.000 0.263 156 Q C -1.138 174.770 176.000 -0.154 0.000 1.007 156 Q CA -0.744 54.961 55.803 -0.162 0.000 0.877 156 Q CB 2.320 31.005 28.738 -0.087 0.000 1.315 156 Q HN 0.503 nan 8.270 nan 0.000 0.454 157 V N 0.603 120.465 119.914 -0.087 0.000 2.789 157 V HA 0.671 4.759 4.120 -0.053 0.000 0.311 157 V C -0.820 175.263 176.094 -0.018 0.000 1.073 157 V CA -0.823 61.436 62.300 -0.068 0.000 0.921 157 V CB 2.316 34.096 31.823 -0.073 0.000 1.009 157 V HN 0.514 nan 8.190 nan 0.000 0.426 158 V N 3.412 123.326 119.914 -0.001 0.000 2.851 158 V HA 0.599 4.687 4.120 -0.053 0.000 0.307 158 V C -1.365 174.748 176.094 0.030 0.000 1.129 158 V CA -0.523 61.801 62.300 0.039 0.000 0.932 158 V CB 2.605 34.472 31.823 0.073 0.000 1.024 158 V HN 0.954 nan 8.190 nan 0.000 0.426 159 N N 5.988 124.721 118.700 0.055 0.000 2.438 159 N HA 0.741 5.450 4.740 -0.053 0.000 0.282 159 N C -1.151 174.390 175.510 0.051 0.000 1.037 159 N CA -0.171 52.895 53.050 0.026 0.000 0.942 159 N CB 1.829 40.348 38.487 0.052 0.000 1.136 159 N HN 0.600 nan 8.380 nan 0.000 0.481 160 L N 2.318 123.523 121.223 -0.031 0.000 2.445 160 L HA 0.527 4.836 4.340 -0.053 0.000 0.262 160 L C -2.497 174.321 176.870 -0.087 0.000 0.974 160 L CA -1.864 52.912 54.840 -0.107 0.000 0.822 160 L CB 3.258 45.344 42.059 0.045 0.000 1.339 160 L HN 0.271 nan 8.230 nan 0.000 0.409 161 P HA 0.276 nan 4.420 nan 0.000 0.285 161 P C -0.386 176.890 177.300 -0.039 0.000 1.259 161 P CA -0.304 62.729 63.100 -0.112 0.000 0.794 161 P CB 1.212 32.793 31.700 -0.199 0.000 0.940 162 I N 2.246 122.825 120.570 0.014 0.000 2.752 162 I HA 0.016 4.155 4.170 -0.053 0.000 0.287 162 I C 0.694 176.745 176.117 -0.110 0.000 1.188 162 I CA 0.178 61.440 61.300 -0.064 0.000 1.427 162 I CB 0.407 38.316 38.000 -0.152 0.000 1.365 162 I HN 0.071 nan 8.210 nan 0.000 0.585 163 V N 5.536 125.352 119.914 -0.164 0.000 2.630 163 V HA 0.187 4.275 4.120 -0.053 0.000 0.305 163 V C -0.182 175.794 176.094 -0.197 0.000 1.046 163 V CA -0.877 61.278 62.300 -0.242 0.000 0.934 163 V CB 1.807 33.332 31.823 -0.497 0.000 1.003 163 V HN 0.664 nan 8.190 nan 0.000 0.451 164 E N 2.178 122.278 120.200 -0.167 0.000 2.413 164 E HA 0.136 4.454 4.350 -0.053 0.000 0.263 164 E C 0.971 177.509 176.600 -0.102 0.000 1.015 164 E CA -0.077 56.254 56.400 -0.115 0.000 0.916 164 E CB 0.421 30.071 29.700 -0.083 0.000 0.947 164 E HN 0.512 nan 8.360 nan 0.000 0.440 165 R N 3.466 123.935 120.500 -0.052 0.000 2.103 165 R HA -0.140 4.168 4.340 -0.053 0.000 0.242 165 R C -0.849 175.454 176.300 0.005 0.000 1.142 165 R CA 1.624 57.721 56.100 -0.004 0.000 0.960 165 R CB -0.909 29.406 30.300 0.025 0.000 0.858 165 R HN 0.476 nan 8.270 nan 0.000 0.439 166 P HA -0.102 nan 4.420 nan 0.000 0.217 166 P C 1.119 178.423 177.300 0.006 0.000 1.150 166 P CA 0.970 64.076 63.100 0.010 0.000 0.832 166 P CB 0.095 31.797 31.700 0.003 0.000 0.787 167 V N -0.769 119.120 119.914 -0.042 0.000 2.379 167 V HA -0.246 3.843 4.120 -0.053 0.000 0.245 167 V C 2.533 178.581 176.094 -0.077 0.000 1.044 167 V CA 1.765 64.024 62.300 -0.069 0.000 1.036 167 V CB -1.495 30.231 31.823 -0.162 0.000 0.664 167 V HN 0.197 nan 8.190 nan 0.000 0.453 168 c N 0.074 118.599 118.600 -0.126 0.000 2.393 168 c HA -0.210 4.328 4.570 -0.053 0.000 0.276 168 c C 2.798 177.031 174.090 0.237 0.000 1.215 168 c CA 1.327 57.646 56.329 -0.017 0.000 1.743 168 c CB -0.991 41.514 42.510 -0.008 0.000 2.044 168 c HN 0.536 nan 8.230 nan 0.000 0.464 169 K N 0.360 120.863 120.400 0.172 0.000 2.057 169 K HA -0.134 4.155 4.320 -0.053 0.000 0.207 169 K C 1.336 178.028 176.600 0.154 0.000 1.049 169 K CA 1.540 57.931 56.287 0.175 0.000 0.931 169 K CB -0.279 32.289 32.500 0.113 0.000 0.714 169 K HN 0.427 nan 8.250 nan 0.000 0.440 170 D N -0.023 120.450 120.400 0.123 0.000 2.378 170 D HA -0.063 4.545 4.640 -0.053 0.000 0.227 170 D C 1.480 177.869 176.300 0.149 0.000 1.012 170 D CA 0.707 54.775 54.000 0.113 0.000 0.905 170 D CB 0.121 40.972 40.800 0.085 0.000 0.895 170 D HN 0.173 nan 8.370 nan 0.000 0.532 171 S N -1.749 114.080 115.700 0.216 0.000 2.575 171 S HA 0.088 4.526 4.470 -0.053 0.000 0.215 171 S C 0.856 175.601 174.600 0.241 0.000 0.966 171 S CA -0.200 58.158 58.200 0.264 0.000 0.911 171 S CB 0.540 64.001 63.200 0.435 0.000 0.780 171 S HN 0.060 nan 8.310 nan 0.000 0.514 172 T N 0.053 114.738 114.554 0.218 0.000 2.843 172 T HA 0.481 4.799 4.350 -0.053 0.000 0.302 172 T C -0.129 174.640 174.700 0.116 0.000 1.232 172 T CA -0.806 61.409 62.100 0.191 0.000 1.009 172 T CB 1.583 70.614 68.868 0.273 0.000 1.254 172 T HN 0.135 nan 8.240 nan 0.000 0.504 173 R N 1.186 121.728 120.500 0.071 0.000 2.280 173 R HA 0.278 4.587 4.340 -0.053 0.000 0.195 173 R C 0.661 176.950 176.300 -0.019 0.000 0.935 173 R CA -0.091 56.023 56.100 0.023 0.000 1.033 173 R CB 0.104 30.408 30.300 0.006 0.000 0.964 173 R HN 0.446 nan 8.270 nan 0.000 0.489 174 I N 2.042 122.586 120.570 -0.043 0.000 2.754 174 I HA -0.011 4.128 4.170 -0.053 0.000 0.285 174 I C 0.843 176.903 176.117 -0.094 0.000 1.166 174 I CA -0.087 61.121 61.300 -0.153 0.000 1.417 174 I CB 0.318 38.093 38.000 -0.375 0.000 1.382 174 I HN 0.047 nan 8.210 nan 0.000 0.588 175 R N 5.781 126.207 120.500 -0.123 0.000 2.296 175 R HA 0.259 4.568 4.340 -0.053 0.000 0.323 175 R C -0.708 175.569 176.300 -0.039 0.000 1.067 175 R CA -0.536 55.525 56.100 -0.065 0.000 0.946 175 R CB 0.310 30.564 30.300 -0.077 0.000 0.991 175 R HN 0.343 nan 8.270 nan 0.000 0.448 176 I N 4.031 124.622 120.570 0.036 0.000 2.472 176 I HA 0.180 4.318 4.170 -0.053 0.000 0.290 176 I C 1.027 177.199 176.117 0.092 0.000 1.016 176 I CA -0.175 61.188 61.300 0.106 0.000 1.348 176 I CB 1.212 39.333 38.000 0.202 0.000 1.417 176 I HN 0.742 nan 8.210 nan 0.000 0.521 177 T N -0.105 114.516 114.554 0.112 0.000 2.927 177 T HA 0.376 4.695 4.350 -0.053 0.000 0.286 177 T C 0.527 175.293 174.700 0.109 0.000 1.040 177 T CA -0.629 61.517 62.100 0.077 0.000 1.010 177 T CB 1.641 70.532 68.868 0.038 0.000 1.177 177 T HN 0.413 nan 8.240 nan 0.000 0.546 178 D N 0.413 120.852 120.400 0.065 0.000 2.350 178 D HA -0.018 4.590 4.640 -0.053 0.000 0.216 178 D C 1.016 177.345 176.300 0.048 0.000 0.968 178 D CA 0.643 54.677 54.000 0.057 0.000 0.894 178 D CB -0.121 40.681 40.800 0.003 0.000 0.909 178 D HN 0.465 nan 8.370 nan 0.000 0.520 179 N N -0.022 118.716 118.700 0.062 0.000 2.314 179 N HA 0.088 4.797 4.740 -0.053 0.000 0.200 179 N C 0.130 175.772 175.510 0.220 0.000 1.135 179 N CA 0.217 53.313 53.050 0.077 0.000 0.835 179 N CB 0.512 39.004 38.487 0.008 0.000 0.989 179 N HN 0.288 nan 8.380 nan 0.000 0.478 180 M N 0.015 119.783 119.600 0.281 0.000 2.619 180 M HA 0.503 4.951 4.480 -0.053 0.000 0.297 180 M C -1.074 175.450 176.300 0.373 0.000 1.229 180 M CA -1.077 54.400 55.300 0.295 0.000 0.860 180 M CB 2.443 35.246 32.600 0.338 0.000 1.741 180 M HN -0.070 nan 8.290 nan 0.000 0.462 181 F N -0.295 119.748 119.950 0.153 0.000 2.643 181 F HA 0.918 5.413 4.527 -0.053 0.000 0.314 181 F C -0.936 174.771 175.800 -0.154 0.000 1.096 181 F CA -1.420 56.573 58.000 -0.010 0.000 0.953 181 F CB 0.895 39.805 39.000 -0.150 0.000 1.345 181 F HN 0.868 nan 8.300 nan 0.000 0.468 182 c N 1.533 120.037 118.600 -0.160 0.000 2.667 182 c HA 1.029 5.568 4.570 -0.053 0.000 0.323 182 c C -0.568 173.424 174.090 -0.165 0.000 1.214 182 c CA -0.114 55.907 56.329 -0.514 0.000 1.721 182 c CB 0.808 42.571 42.510 -1.244 0.000 2.275 182 c HN 1.581 nan 8.230 nan 0.000 0.491 183 A N 1.319 124.098 122.820 -0.068 0.000 2.488 183 A HA 0.720 5.009 4.320 -0.053 0.000 0.298 183 A C -1.520 176.159 177.584 0.159 0.000 1.044 183 A CA -0.437 51.619 52.037 0.032 0.000 0.693 183 A CB 0.596 19.614 19.000 0.029 0.000 1.272 183 A HN 0.898 nan 8.150 nan 0.000 0.402 184 Y N 1.267 121.679 120.300 0.187 0.000 2.326 184 Y HA 0.259 4.777 4.550 -0.054 0.000 0.333 184 Y C 1.595 177.615 175.900 0.200 0.000 1.240 184 Y CA 0.213 58.412 58.100 0.165 0.000 1.365 184 Y CB 1.083 39.596 38.460 0.089 0.000 1.289 184 Y HN 0.722 nan 8.280 nan 0.000 0.548 185 K N 1.156 121.782 120.400 0.377 0.000 2.400 185 K HA 0.037 4.326 4.320 -0.053 0.000 0.194 185 K C 0.030 176.729 176.600 0.165 0.000 1.033 185 K CA 0.102 56.558 56.287 0.283 0.000 1.021 185 K CB -0.041 32.608 32.500 0.248 0.000 0.808 185 K HN 0.602 nan 8.250 nan 0.000 0.505 186 K N 1.394 121.574 120.400 -0.366 0.000 2.315 186 K HA -0.285 4.004 4.320 -0.053 0.000 0.278 186 K C 0.306 176.671 176.600 -0.392 0.000 1.367 186 K CA 1.344 57.309 56.287 -0.538 0.000 1.203 186 K CB -0.178 31.671 32.500 -1.085 0.000 0.726 186 K HN 0.409 nan 8.250 nan 0.000 0.477 187 R N -0.705 119.696 120.500 -0.164 0.000 3.270 187 R HA 0.774 5.083 4.340 -0.053 0.000 0.252 187 R C -0.337 176.083 176.300 0.199 0.000 1.331 187 R CA -0.717 55.437 56.100 0.091 0.000 1.028 187 R CB 1.166 31.492 30.300 0.043 0.000 1.450 187 R HN 1.012 nan 8.270 nan 0.000 0.471 188 G N 0.165 109.063 108.800 0.164 0.000 2.465 188 G HA2 0.279 4.207 3.960 -0.053 0.000 0.681 188 G HA3 0.279 4.207 3.960 -0.053 0.000 0.681 188 G C -1.981 173.006 174.900 0.145 0.000 1.340 188 G CA -0.105 45.086 45.100 0.151 0.000 0.884 188 G HN 0.777 nan 8.290 nan 0.000 0.650 189 D N -0.877 119.594 120.400 0.119 0.000 2.742 189 D HA 0.739 5.348 4.640 -0.053 0.000 0.262 189 D C 0.315 176.684 176.300 0.115 0.000 1.240 189 D CA 0.692 54.762 54.000 0.117 0.000 0.752 189 D CB 1.502 42.344 40.800 0.070 0.000 1.290 189 D HN 1.302 nan 8.370 nan 0.000 0.420 190 A N 0.129 123.026 122.820 0.128 0.000 2.272 190 A HA 0.734 5.022 4.320 -0.053 0.000 0.275 190 A C 0.034 177.660 177.584 0.070 0.000 1.096 190 A CA -0.144 51.958 52.037 0.108 0.000 0.822 190 A CB 0.718 19.790 19.000 0.120 0.000 1.088 190 A HN 0.673 nan 8.150 nan 0.000 0.495 191 c N -1.080 117.566 118.600 0.077 0.000 3.316 191 c HA 0.548 5.087 4.570 -0.053 0.000 0.360 191 c C -0.094 174.050 174.090 0.090 0.000 1.560 191 c CA -0.497 55.876 56.329 0.072 0.000 1.229 191 c CB 0.857 43.407 42.510 0.067 0.000 1.823 191 c HN 1.061 nan 8.230 nan 0.000 0.440 192 E N 0.296 120.550 120.200 0.088 0.000 2.502 192 E HA 0.336 4.654 4.350 -0.053 0.000 0.261 192 E C 1.067 177.736 176.600 0.116 0.000 0.974 192 E CA 1.560 58.022 56.400 0.103 0.000 0.936 192 E CB 0.076 29.827 29.700 0.084 0.000 0.926 192 E HN 1.534 nan 8.360 nan 0.000 0.459 193 G N 4.429 113.311 108.800 0.136 0.000 2.241 193 G HA2 -0.252 3.677 3.960 -0.053 0.000 0.244 193 G HA3 -0.252 3.677 3.960 -0.053 0.000 0.244 193 G C 0.620 175.626 174.900 0.177 0.000 0.998 193 G CA 0.315 45.505 45.100 0.150 0.000 0.621 193 G HN 0.680 nan 8.290 nan 0.000 0.519 194 D N 1.036 121.531 120.400 0.158 0.000 2.333 194 D HA 0.186 4.794 4.640 -0.053 0.000 0.208 194 D C 1.388 177.786 176.300 0.163 0.000 0.984 194 D CA 0.753 54.846 54.000 0.154 0.000 0.873 194 D CB 0.005 40.881 40.800 0.126 0.000 0.935 194 D HN 0.362 nan 8.370 nan 0.000 0.521 195 S N -0.178 115.629 115.700 0.177 0.000 2.817 195 S HA 0.166 4.604 4.470 -0.053 0.000 0.333 195 S C 1.592 176.257 174.600 0.108 0.000 1.227 195 S CA 0.996 59.309 58.200 0.189 0.000 1.027 195 S CB 0.412 63.761 63.200 0.248 0.000 0.732 195 S HN 0.518 nan 8.310 nan 0.000 0.499 196 G N 2.352 111.209 108.800 0.095 0.000 2.205 196 G HA2 -0.207 3.722 3.960 -0.053 0.000 0.261 196 G HA3 -0.207 3.722 3.960 -0.053 0.000 0.261 196 G C 0.428 175.420 174.900 0.153 0.000 0.980 196 G CA 0.084 45.233 45.100 0.081 0.000 0.632 196 G HN 1.169 nan 8.290 nan 0.000 0.533 197 G N 0.562 109.468 108.800 0.177 0.000 2.599 197 G HA2 0.602 4.530 3.960 -0.053 0.000 0.264 197 G HA3 0.602 4.530 3.960 -0.053 0.000 0.264 197 G C -2.086 172.954 174.900 0.233 0.000 1.200 197 G CA -0.312 44.903 45.100 0.192 0.000 0.896 197 G HN 0.334 nan 8.290 nan 0.000 0.536 198 P HA 0.304 nan 4.420 nan 0.000 0.290 198 P C -1.367 176.106 177.300 0.289 0.000 1.275 198 P CA -0.643 62.614 63.100 0.261 0.000 0.841 198 P CB 1.517 33.354 31.700 0.229 0.000 1.042 199 F N 4.637 124.683 119.950 0.159 0.000 2.361 199 F HA 0.389 4.885 4.527 -0.052 0.000 0.364 199 F C -0.402 175.469 175.800 0.119 0.000 1.120 199 F CA -0.537 57.513 58.000 0.083 0.000 1.102 199 F CB 0.593 39.547 39.000 -0.077 0.000 1.183 199 F HN 0.154 nan 8.300 nan 0.000 0.476 200 V N 4.443 124.322 119.914 -0.059 0.000 2.919 200 V HA 0.712 4.800 4.120 -0.053 0.000 0.316 200 V C -0.656 175.497 176.094 0.098 0.000 1.077 200 V CA -0.990 61.381 62.300 0.119 0.000 0.977 200 V CB 2.082 34.033 31.823 0.215 0.000 1.039 200 V HN 0.797 nan 8.190 nan 0.000 0.441 201 M N 2.440 122.162 119.600 0.204 0.000 2.518 201 M HA 0.540 4.989 4.480 -0.053 0.000 0.300 201 M C -0.864 175.371 176.300 -0.109 0.000 1.175 201 M CA -0.578 54.761 55.300 0.065 0.000 0.890 201 M CB 2.703 35.323 32.600 0.034 0.000 1.710 201 M HN 0.796 nan 8.290 nan 0.000 0.453 202 K N 1.299 121.378 120.400 -0.535 0.000 2.253 202 K HA 0.360 4.649 4.320 -0.053 0.000 0.277 202 K C 0.220 176.582 176.600 -0.397 0.000 1.053 202 K CA -0.157 55.600 56.287 -0.884 0.000 0.892 202 K CB 1.494 33.063 32.500 -1.551 0.000 1.102 202 K HN 0.752 nan 8.250 nan 0.000 0.469 203 S N 3.881 119.470 115.700 -0.184 0.000 2.154 203 S HA -0.177 4.261 4.470 -0.053 0.000 0.154 203 S C 0.837 175.356 174.600 -0.136 0.000 1.392 203 S CA 1.305 59.445 58.200 -0.100 0.000 2.418 203 S CB -0.447 62.776 63.200 0.038 0.000 0.325 203 S HN 1.037 nan 8.310 nan 0.000 0.348 204 N N 0.582 119.278 118.700 -0.007 0.000 2.231 204 N HA -0.386 4.323 4.740 -0.053 0.000 0.232 204 N C -0.205 175.300 175.510 -0.007 0.000 1.357 204 N CA 1.256 54.312 53.050 0.010 0.000 0.795 204 N CB -1.900 36.618 38.487 0.052 0.000 1.266 204 N HN 0.743 nan 8.380 nan 0.000 0.616 205 N N -1.508 117.163 118.700 -0.049 0.000 2.725 205 N HA -0.205 4.504 4.740 -0.053 0.000 0.249 205 N C -0.907 174.533 175.510 -0.118 0.000 1.103 205 N CA 1.040 54.027 53.050 -0.105 0.000 0.707 205 N CB -0.646 37.803 38.487 -0.064 0.000 1.043 205 N HN 0.552 nan 8.380 nan 0.000 0.553 206 R N -0.460 119.985 120.500 -0.091 0.000 2.604 206 R HA 0.398 4.707 4.340 -0.053 0.000 0.287 206 R C -0.607 175.554 176.300 -0.232 0.000 0.970 206 R CA -0.609 55.416 56.100 -0.126 0.000 0.946 206 R CB 0.849 31.030 30.300 -0.198 0.000 1.127 206 R HN 0.115 nan 8.270 nan 0.000 0.473 207 W N 1.722 122.898 121.300 -0.207 0.000 2.315 207 W HA 0.260 4.892 4.660 -0.046 0.000 0.316 207 W C -0.395 175.819 176.519 -0.507 0.000 1.211 207 W CA 0.139 57.333 57.345 -0.251 0.000 1.201 207 W CB 0.479 29.759 29.460 -0.300 0.000 1.184 207 W HN 0.399 nan 8.180 nan 0.000 0.544 208 Y N 1.220 121.513 120.300 -0.011 0.000 2.409 208 Y HA 0.216 4.735 4.550 -0.052 0.000 0.343 208 Y C 0.088 175.970 175.900 -0.030 0.000 0.973 208 Y CA -1.314 56.752 58.100 -0.056 0.000 1.064 208 Y CB 1.913 40.352 38.460 -0.034 0.000 1.207 208 Y HN 0.299 nan 8.280 nan 0.000 0.452 209 Q N 3.500 123.357 119.800 0.094 0.000 2.349 209 Q HA 0.229 4.537 4.340 -0.053 0.000 0.254 209 Q C -0.088 176.052 176.000 0.234 0.000 0.980 209 Q CA -0.418 55.463 55.803 0.131 0.000 0.924 209 Q CB 0.672 29.450 28.738 0.066 0.000 1.209 209 Q HN 0.767 nan 8.270 nan 0.000 0.445 210 M N 1.950 121.727 119.600 0.296 0.000 2.516 210 M HA 0.294 4.743 4.480 -0.053 0.000 0.259 210 M C 0.693 177.228 176.300 0.392 0.000 1.146 210 M CA 0.486 55.945 55.300 0.264 0.000 1.122 210 M CB 0.279 32.968 32.600 0.148 0.000 1.341 210 M HN 0.571 nan 8.290 nan 0.000 0.478 211 G N 0.329 109.419 108.800 0.484 0.000 2.725 211 G HA2 0.743 4.672 3.960 -0.053 0.000 0.288 211 G HA3 0.743 4.672 3.960 -0.053 0.000 0.288 211 G C -1.458 173.657 174.900 0.357 0.000 1.399 211 G CA -0.603 44.748 45.100 0.418 0.000 0.859 211 G HN 0.121 nan 8.290 nan 0.000 0.479 212 I N 0.507 121.254 120.570 0.295 0.000 2.465 212 I HA 0.271 4.409 4.170 -0.053 0.000 0.291 212 I C 0.013 176.297 176.117 0.278 0.000 1.014 212 I CA -1.088 60.381 61.300 0.282 0.000 1.093 212 I CB 2.346 40.472 38.000 0.211 0.000 1.267 212 I HN 0.121 nan 8.210 nan 0.000 0.431 213 V N 4.958 125.043 119.914 0.285 0.000 2.509 213 V HA -0.049 4.039 4.120 -0.053 0.000 0.297 213 V C 0.902 177.042 176.094 0.076 0.000 1.014 213 V CA 0.838 63.190 62.300 0.088 0.000 1.127 213 V CB 0.720 32.636 31.823 0.155 0.000 0.925 213 V HN 0.992 nan 8.190 nan 0.000 0.480 214 S N 5.273 120.935 115.700 -0.063 0.000 3.148 214 S HA 0.310 4.748 4.470 -0.053 0.000 0.246 214 S C -0.036 174.686 174.600 0.203 0.000 1.041 214 S CA -0.032 58.289 58.200 0.202 0.000 0.813 214 S CB 0.559 63.889 63.200 0.217 0.000 0.813 214 S HN 0.876 nan 8.310 nan 0.000 0.546 215 W N 0.010 121.252 121.300 -0.097 0.000 3.005 215 W HA 0.640 5.268 4.660 -0.053 0.000 0.343 215 W C -0.711 175.803 176.519 -0.008 0.000 1.243 215 W CA -0.635 56.653 57.345 -0.094 0.000 1.186 215 W CB 0.424 29.802 29.460 -0.135 0.000 1.453 215 W HN 0.514 nan 8.180 nan 0.000 0.575 216 G N 0.631 109.593 108.800 0.270 0.000 2.579 216 G HA2 0.471 4.399 3.960 -0.053 0.000 0.292 216 G HA3 0.471 4.399 3.960 -0.053 0.000 0.292 216 G C -2.012 173.034 174.900 0.244 0.000 1.484 216 G CA -0.834 44.346 45.100 0.134 0.000 0.813 216 G HN 0.507 nan 8.290 nan 0.000 0.515 220 c N 0.525 119.144 118.600 0.032 0.000 3.246 220 c HA 0.805 5.343 4.570 -0.053 0.000 0.204 220 c C 0.107 174.208 174.090 0.019 0.000 1.879 220 c CA -0.573 55.774 56.329 0.029 0.000 1.318 220 c CB -1.266 41.268 42.510 0.039 0.000 2.288 220 c HN 0.623 nan 8.230 nan 0.000 0.530 221 R N 0.277 120.757 120.500 -0.032 0.000 3.964 221 R HA 0.118 4.426 4.340 -0.053 0.000 0.244 221 R C -2.074 174.177 176.300 -0.082 0.000 1.004 221 R CA -0.670 55.407 56.100 -0.038 0.000 1.148 221 R CB 0.705 30.992 30.300 -0.023 0.000 1.234 221 R HN 0.204 nan 8.270 nan 0.000 0.567 222 D N 0.552 120.918 120.400 -0.056 0.000 2.525 222 D HA 0.220 4.829 4.640 -0.053 0.000 0.235 222 D C 1.396 177.638 176.300 -0.096 0.000 1.137 222 D CA 2.477 56.437 54.000 -0.068 0.000 0.868 222 D CB 0.700 41.486 40.800 -0.024 0.000 1.180 222 D HN 0.736 nan 8.370 nan 0.000 0.465 223 G N 1.806 110.513 108.800 -0.156 0.000 2.184 223 G HA2 -0.305 3.624 3.960 -0.053 0.000 0.264 223 G HA3 -0.305 3.624 3.960 -0.053 0.000 0.264 223 G C 0.268 175.029 174.900 -0.231 0.000 0.975 223 G CA 0.434 45.459 45.100 -0.125 0.000 0.642 223 G HN 0.509 nan 8.290 nan 0.000 0.536 224 K N -0.892 119.263 120.400 -0.409 0.000 2.281 224 K HA 0.745 5.033 4.320 -0.053 0.000 0.242 224 K C -1.074 175.088 176.600 -0.731 0.000 0.971 224 K CA -0.855 55.239 56.287 -0.321 0.000 0.834 224 K CB 1.692 34.143 32.500 -0.081 0.000 1.181 224 K HN 0.147 nan 8.250 nan 0.000 0.435 225 Y N -1.082 119.201 120.300 -0.028 0.000 2.553 225 Y HA 0.391 4.909 4.550 -0.053 0.000 0.347 225 Y C 0.484 176.214 175.900 -0.284 0.000 1.019 225 Y CA -1.064 56.934 58.100 -0.170 0.000 1.032 225 Y CB 2.147 40.417 38.460 -0.316 0.000 1.284 225 Y HN 0.727 nan 8.280 nan 0.000 0.466 226 G N 1.145 109.872 108.800 -0.121 0.000 2.444 226 G HA2 0.482 4.411 3.960 -0.053 0.000 0.268 226 G HA3 0.482 4.411 3.960 -0.053 0.000 0.268 226 G C -1.459 173.013 174.900 -0.713 0.000 1.203 226 G CA -0.175 44.735 45.100 -0.317 0.000 0.835 226 G HN 0.338 nan 8.290 nan 0.000 0.543 227 F N 0.055 119.426 119.950 -0.966 0.000 2.450 227 F HA 0.567 5.062 4.527 -0.053 0.000 0.332 227 F C -0.470 174.654 175.800 -1.127 0.000 1.093 227 F CA -0.372 57.010 58.000 -1.029 0.000 1.003 227 F CB 2.134 40.157 39.000 -1.629 0.000 1.151 227 F HN 0.320 nan 8.300 nan 0.000 0.474 228 Y N -0.031 119.934 120.300 -0.560 0.000 2.442 228 Y HA 0.360 4.878 4.550 -0.054 0.000 0.344 228 Y C 0.099 175.740 175.900 -0.432 0.000 0.976 228 Y CA -1.356 56.369 58.100 -0.625 0.000 1.040 228 Y CB 1.766 39.444 38.460 -1.303 0.000 1.228 228 Y HN 0.431 nan 8.280 nan 0.000 0.451 229 T N 2.918 117.478 114.554 0.009 0.000 2.902 229 T HA -0.071 4.248 4.350 -0.053 0.000 0.301 229 T C -0.222 174.616 174.700 0.229 0.000 1.012 229 T CA 0.139 62.318 62.100 0.132 0.000 1.151 229 T CB -0.190 68.773 68.868 0.159 0.000 0.946 229 T HN 0.452 nan 8.240 nan 0.000 0.542 230 H N 4.271 123.467 119.070 0.210 0.000 3.004 230 H HA 0.214 4.738 4.556 -0.052 0.000 0.267 230 H C 0.888 176.374 175.328 0.264 0.000 1.165 230 H CA -0.768 55.492 56.048 0.354 0.000 1.450 230 H CB 0.004 29.971 29.762 0.341 0.000 1.488 230 H HN 0.377 nan 8.280 nan 0.000 0.478 231 V N 6.046 126.248 119.914 0.480 0.000 2.343 231 V HA -0.263 3.826 4.120 -0.053 0.000 0.247 231 V C 2.185 178.490 176.094 0.353 0.000 1.051 231 V CA 1.809 64.325 62.300 0.360 0.000 1.036 231 V CB -0.912 31.099 31.823 0.312 0.000 0.654 231 V HN 0.629 nan 8.190 nan 0.000 0.451 232 F N 1.332 121.496 119.950 0.357 0.000 2.126 232 F HA -0.162 4.333 4.527 -0.053 0.000 0.299 232 F C 2.551 178.449 175.800 0.164 0.000 1.096 232 F CA 1.611 59.758 58.000 0.246 0.000 1.255 232 F CB -0.299 38.845 39.000 0.239 0.000 0.997 232 F HN -0.032 nan 8.300 nan 0.000 0.479 233 R N 0.306 120.783 120.500 -0.039 0.000 2.193 233 R HA -0.053 4.256 4.340 -0.053 0.000 0.229 233 R C 1.581 177.769 176.300 -0.186 0.000 1.110 233 R CA 1.059 56.986 56.100 -0.287 0.000 0.988 233 R CB -0.612 29.479 30.300 -0.348 0.000 0.871 233 R HN 0.388 nan 8.270 nan 0.000 0.458 234 L N -0.033 121.164 121.223 -0.044 0.000 2.910 234 L HA 0.174 4.483 4.340 -0.053 0.000 0.252 234 L C 1.989 178.946 176.870 0.145 0.000 1.195 234 L CA -0.116 54.781 54.840 0.095 0.000 1.003 234 L CB 0.146 42.297 42.059 0.153 0.000 1.328 234 L HN -0.064 nan 8.230 nan 0.000 0.540 235 K N 0.636 121.001 120.400 -0.058 0.000 2.148 235 K HA -0.138 4.151 4.320 -0.053 0.000 0.204 235 K C 1.781 178.366 176.600 -0.026 0.000 1.050 235 K CA 0.906 57.162 56.287 -0.050 0.000 0.942 235 K CB 0.325 32.703 32.500 -0.205 0.000 0.724 235 K HN 0.118 nan 8.250 nan 0.000 0.446 236 K N 0.161 120.540 120.400 -0.036 0.000 2.009 236 K HA -0.213 4.076 4.320 -0.053 0.000 0.210 236 K C 1.695 178.326 176.600 0.051 0.000 1.049 236 K CA 1.501 57.788 56.287 -0.001 0.000 0.929 236 K CB -0.793 31.713 32.500 0.010 0.000 0.714 236 K HN 0.364 nan 8.250 nan 0.000 0.440 237 W N 1.720 122.999 121.300 -0.036 0.000 2.358 237 W HA -0.112 4.515 4.660 -0.054 0.000 0.303 237 W C 1.838 178.307 176.519 -0.082 0.000 1.208 237 W CA 1.270 58.582 57.345 -0.055 0.000 1.274 237 W CB -0.351 29.091 29.460 -0.030 0.000 1.138 237 W HN -0.024 nan 8.180 nan 0.000 0.515 238 I N 0.578 121.093 120.570 -0.092 0.000 2.163 238 I HA -0.388 3.751 4.170 -0.053 0.000 0.243 238 I C 2.743 178.563 176.117 -0.495 0.000 1.085 238 I CA 1.461 62.522 61.300 -0.398 0.000 1.347 238 I CB -0.766 37.180 38.000 -0.090 0.000 1.044 238 I HN 0.058 nan 8.210 nan 0.000 0.408 239 Q N 0.730 120.354 119.800 -0.293 0.000 2.050 239 Q HA -0.240 4.068 4.340 -0.053 0.000 0.202 239 Q C 2.169 177.987 176.000 -0.303 0.000 0.980 239 Q CA 1.572 57.219 55.803 -0.259 0.000 0.840 239 Q CB -0.346 28.307 28.738 -0.140 0.000 0.898 239 Q HN 0.469 nan 8.270 nan 0.000 0.424 240 K N 0.109 120.333 120.400 -0.293 0.000 2.001 240 K HA -0.158 4.130 4.320 -0.053 0.000 0.214 240 K C 2.058 178.433 176.600 -0.375 0.000 1.050 240 K CA 1.781 57.901 56.287 -0.279 0.000 0.934 240 K CB -0.115 32.257 32.500 -0.215 0.000 0.718 240 K HN 0.012 nan 8.250 nan 0.000 0.443 241 V N 1.568 121.117 119.914 -0.609 0.000 2.287 241 V HA -0.282 3.806 4.120 -0.053 0.000 0.248 241 V C 2.365 178.118 176.094 -0.568 0.000 1.053 241 V CA 2.081 63.997 62.300 -0.640 0.000 1.027 241 V CB -0.365 30.755 31.823 -1.172 0.000 0.646 241 V HN 0.354 nan 8.190 nan 0.000 0.447 242 I N -0.189 119.933 120.570 -0.747 0.000 2.315 242 I HA -0.183 3.955 4.170 -0.053 0.000 0.248 242 I C 2.191 178.130 176.117 -0.296 0.000 1.117 242 I CA 1.315 62.179 61.300 -0.727 0.000 1.404 242 I CB -0.430 37.043 38.000 -0.879 0.000 1.071 242 I HN 0.302 nan 8.210 nan 0.000 0.419 243 D N 0.586 120.826 120.400 -0.267 0.000 2.178 243 D HA -0.208 4.400 4.640 -0.053 0.000 0.202 243 D C 1.999 178.204 176.300 -0.158 0.000 0.974 243 D CA 1.234 55.132 54.000 -0.169 0.000 0.841 243 D CB -0.083 40.621 40.800 -0.161 0.000 0.953 243 D HN 0.574 nan 8.370 nan 0.000 0.478 244 Q N -1.632 118.028 119.800 -0.234 0.000 2.219 244 Q HA 0.189 4.497 4.340 -0.053 0.000 0.209 244 Q C 0.477 176.148 176.000 -0.548 0.000 0.854 244 Q CA 0.186 55.761 55.803 -0.380 0.000 0.960 244 Q CB 0.203 28.656 28.738 -0.476 0.000 1.116 244 Q HN 0.148 nan 8.270 nan 0.000 0.500 245 F N -0.626 119.304 119.950 -0.033 0.000 2.974 245 F HA 0.454 4.949 4.527 -0.052 0.000 0.357 245 F C 0.825 176.784 175.800 0.265 0.000 1.114 245 F CA -0.613 57.455 58.000 0.112 0.000 1.099 245 F CB 1.602 40.646 39.000 0.074 0.000 1.205 245 F HN 0.194 nan 8.300 nan 0.000 0.535 246 G N 0.000 109.007 108.800 0.345 0.000 5.446 246 G HA2 0.000 3.928 3.960 -0.053 0.000 0.244 246 G HA3 0.000 3.928 3.960 -0.053 0.000 0.244 246 G CA 0.000 45.331 45.100 0.386 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925