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 1uww_1_B DATA FIRST_RESID 6 DATA SEQUENCE IPVVHDPKGE AVLPSVFEDG TRQGWDWAGE SGVKTALTIE EANGSNALSW DATA SEQUENCE EFGYPEXXXX XXWATAPRLD FWKSDLVRGE NDYVTFDFYL DPVRATEGAX DATA SEQUENCE NINLVFQPPT NGYWVQAPKT YTINFDELEE ANQVNGLYHY EVKINVRDIT DATA SEQUENCE NIQDDTLLRN XXIIFADVES DFAGRVFVDN VRFEG 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.108 176.117 -0.016 0.000 1.063 6 I CA 0.000 61.294 61.300 -0.011 0.000 1.566 6 I CB 0.000 37.993 38.000 -0.012 0.000 1.214 7 P HA 0.263 nan 4.420 nan 0.000 0.271 7 P C -0.114 177.155 177.300 -0.051 0.000 1.233 7 P CA -0.333 62.750 63.100 -0.029 0.000 0.789 7 P CB 0.895 32.578 31.700 -0.028 0.000 0.951 8 V N 0.668 120.543 119.914 -0.065 0.000 2.763 8 V HA 0.134 4.254 4.120 0.001 0.000 0.306 8 V C -0.376 175.577 176.094 -0.236 0.000 1.059 8 V CA -0.186 62.047 62.300 -0.112 0.000 1.138 8 V CB 0.594 32.380 31.823 -0.062 0.000 0.940 8 V HN 0.304 nan 8.190 nan 0.000 0.489 9 V N 6.623 126.409 119.914 -0.214 0.000 2.409 9 V HA 0.489 4.610 4.120 0.001 0.000 0.291 9 V C -0.139 175.835 176.094 -0.200 0.000 1.020 9 V CA -0.520 61.652 62.300 -0.213 0.000 0.848 9 V CB 1.217 32.995 31.823 -0.075 0.000 0.990 9 V HN 1.130 nan 8.190 nan 0.000 0.430 10 H N 1.504 120.607 119.070 0.055 0.000 2.508 10 H HA 0.349 4.906 4.556 0.001 0.000 0.358 10 H C -0.252 175.098 175.328 0.037 0.000 1.212 10 H CA -0.768 55.307 56.048 0.045 0.000 1.356 10 H CB 0.702 30.479 29.762 0.025 0.000 1.525 10 H HN 0.565 nan 8.280 nan 0.000 0.578 11 D N 1.452 121.955 120.400 0.172 0.000 2.364 11 D HA 0.030 4.671 4.640 0.001 0.000 0.236 11 D C -2.131 174.241 176.300 0.120 0.000 1.221 11 D CA -1.122 52.947 54.000 0.115 0.000 0.891 11 D CB -0.015 40.842 40.800 0.095 0.000 1.190 11 D HN 0.318 nan 8.370 nan 0.000 0.449 12 P HA -0.016 nan 4.420 nan 0.000 0.267 12 P C 0.438 177.798 177.300 0.099 0.000 1.200 12 P CA 0.041 63.193 63.100 0.087 0.000 0.772 12 P CB 0.637 32.380 31.700 0.072 0.000 0.855 13 K N 2.534 122.984 120.400 0.084 0.000 2.076 13 K HA 0.040 4.361 4.320 0.001 0.000 0.204 13 K C 1.036 177.694 176.600 0.096 0.000 1.051 13 K CA 1.254 57.590 56.287 0.083 0.000 0.949 13 K CB -0.703 31.824 32.500 0.045 0.000 0.726 13 K HN 0.754 nan 8.250 nan 0.000 0.443 14 G N 0.799 109.642 108.800 0.071 0.000 2.698 14 G HA2 -0.278 3.683 3.960 0.001 0.000 0.233 14 G HA3 -0.278 3.683 3.960 0.001 0.000 0.233 14 G C -1.152 173.775 174.900 0.044 0.000 1.352 14 G CA -0.128 45.013 45.100 0.068 0.000 0.879 14 G HN 0.407 nan 8.290 nan 0.000 0.567 15 E N 0.243 120.469 120.200 0.044 0.000 2.191 15 E HA 0.547 4.897 4.350 0.001 0.000 0.278 15 E C 0.551 177.168 176.600 0.029 0.000 0.972 15 E CA -0.197 56.212 56.400 0.015 0.000 0.804 15 E CB 1.654 31.363 29.700 0.015 0.000 1.110 15 E HN 1.032 nan 8.360 nan 0.000 0.394 16 A N 2.879 125.667 122.820 -0.053 0.000 2.515 16 A HA 0.269 4.589 4.320 0.001 0.000 0.263 16 A C -0.272 177.373 177.584 0.101 0.000 1.096 16 A CA 0.019 51.998 52.037 -0.096 0.000 0.769 16 A CB -0.009 18.656 19.000 -0.558 0.000 1.040 16 A HN 0.333 nan 8.150 nan 0.000 0.505 17 V N 4.232 124.334 119.914 0.313 0.000 2.888 17 V HA 0.446 4.566 4.120 0.001 0.000 0.309 17 V C -0.394 175.876 176.094 0.292 0.000 1.114 17 V CA -0.427 62.021 62.300 0.246 0.000 0.940 17 V CB 1.966 33.860 31.823 0.119 0.000 1.021 17 V HN 0.792 nan 8.190 nan 0.000 0.426 18 L N 4.641 125.999 121.223 0.225 0.000 2.346 18 L HA 0.621 4.961 4.340 0.001 0.000 0.276 18 L C -2.305 174.630 176.870 0.108 0.000 1.006 18 L CA -1.672 53.257 54.840 0.148 0.000 0.817 18 L CB 2.100 44.278 42.059 0.199 0.000 1.272 18 L HN 0.469 nan 8.230 nan 0.000 0.421 19 P HA 0.140 nan 4.420 nan 0.000 0.268 19 P C -0.965 176.328 177.300 -0.012 0.000 1.205 19 P CA -0.260 62.875 63.100 0.058 0.000 0.771 19 P CB 0.630 32.363 31.700 0.054 0.000 0.858 20 S N 1.099 116.755 115.700 -0.075 0.000 2.411 20 S HA 0.236 4.707 4.470 0.001 0.000 0.294 20 S C 1.108 175.385 174.600 -0.538 0.000 1.115 20 S CA -0.604 57.398 58.200 -0.330 0.000 1.071 20 S CB 0.468 63.512 63.200 -0.261 0.000 0.967 20 S HN 0.430 nan 8.310 nan 0.000 0.488 21 V N -0.075 119.525 119.914 -0.524 0.000 3.604 21 V HA 0.389 4.510 4.120 0.001 0.000 0.277 21 V C 0.125 176.184 176.094 -0.057 0.000 1.399 21 V CA -0.276 61.905 62.300 -0.198 0.000 1.034 21 V CB -1.123 30.674 31.823 -0.044 0.000 0.824 21 V HN 0.764 nan 8.190 nan 0.000 0.439 22 F N 0.832 120.833 119.950 0.085 0.000 3.074 22 F HA -0.142 4.386 4.527 0.001 0.000 0.289 22 F C 1.027 176.864 175.800 0.062 0.000 0.863 22 F CA 1.052 59.098 58.000 0.077 0.000 1.121 22 F CB -2.376 36.660 39.000 0.060 0.000 1.169 22 F HN 0.294 nan 8.300 nan 0.000 0.570 23 E N 0.288 120.566 120.200 0.130 0.000 2.481 23 E HA 0.032 4.382 4.350 0.001 0.000 0.198 23 E C 1.439 178.087 176.600 0.081 0.000 1.027 23 E CA 0.906 57.365 56.400 0.098 0.000 0.900 23 E CB -0.014 29.724 29.700 0.063 0.000 0.993 23 E HN 0.670 nan 8.360 nan 0.000 0.482 24 D N -0.795 119.659 120.400 0.089 0.000 2.424 24 D HA 0.142 4.783 4.640 0.001 0.000 0.220 24 D C 1.217 177.568 176.300 0.085 0.000 1.150 24 D CA 0.177 54.222 54.000 0.075 0.000 0.831 24 D CB 0.185 41.023 40.800 0.063 0.000 0.981 24 D HN 0.074 nan 8.370 nan 0.000 0.500 25 G N 0.151 109.014 108.800 0.105 0.000 2.162 25 G HA2 -0.260 3.701 3.960 0.001 0.000 0.260 25 G HA3 -0.260 3.701 3.960 0.001 0.000 0.260 25 G C 0.432 175.404 174.900 0.120 0.000 0.976 25 G CA 0.778 45.938 45.100 0.101 0.000 0.655 25 G HN 0.902 nan 8.290 nan 0.000 0.533 26 T N -3.837 110.811 114.554 0.157 0.000 2.907 26 T HA 0.694 5.044 4.350 0.001 0.000 0.290 26 T C 0.918 175.793 174.700 0.292 0.000 1.066 26 T CA -0.442 61.764 62.100 0.176 0.000 1.012 26 T CB 1.572 70.525 68.868 0.142 0.000 1.184 26 T HN 0.101 nan 8.240 nan 0.000 0.522 27 R N 0.279 120.951 120.500 0.286 0.000 2.313 27 R HA 0.118 4.459 4.340 0.001 0.000 0.199 27 R C 0.421 177.064 176.300 0.572 0.000 0.958 27 R CA 0.031 56.392 56.100 0.436 0.000 1.047 27 R CB -0.338 30.113 30.300 0.252 0.000 0.955 27 R HN 0.715 nan 8.270 nan 0.000 0.481 28 Q N -0.474 119.539 119.800 0.354 0.000 2.416 28 Q HA -0.248 4.092 4.340 0.001 0.000 0.319 28 Q C 0.587 176.794 176.000 0.345 0.000 1.318 28 Q CA 0.534 56.505 55.803 0.280 0.000 0.915 28 Q CB -1.604 27.224 28.738 0.149 0.000 1.184 28 Q HN 0.762 nan 8.270 nan 0.000 0.444 29 G N -2.079 106.850 108.800 0.214 0.000 2.176 29 G HA2 -0.296 3.664 3.960 0.001 0.000 0.253 29 G HA3 -0.296 3.664 3.960 0.001 0.000 0.253 29 G C -0.257 174.665 174.900 0.038 0.000 0.979 29 G CA 0.069 45.186 45.100 0.029 0.000 0.641 29 G HN 0.353 nan 8.290 nan 0.000 0.530 30 W N 0.916 122.360 121.300 0.241 0.000 2.261 30 W HA 0.664 5.325 4.660 0.001 0.000 0.323 30 W C 0.397 176.869 176.519 -0.079 0.000 1.243 30 W CA 0.265 57.709 57.345 0.164 0.000 1.210 30 W CB 1.027 30.591 29.460 0.174 0.000 1.149 30 W HN 0.129 nan 8.180 nan 0.000 0.562 31 D N 0.608 121.040 120.400 0.053 0.000 2.643 31 D HA 0.271 4.911 4.640 0.001 0.000 0.283 31 D C -1.660 174.508 176.300 -0.221 0.000 1.242 31 D CA -1.074 52.815 54.000 -0.185 0.000 0.863 31 D CB 0.826 41.586 40.800 -0.066 0.000 1.382 31 D HN 0.285 nan 8.370 nan 0.000 0.444 32 W N 1.199 122.426 121.300 -0.121 0.000 2.238 32 W HA 0.569 5.229 4.660 0.001 0.000 0.321 32 W C 0.842 177.356 176.519 -0.009 0.000 1.293 32 W CA -0.731 56.553 57.345 -0.101 0.000 1.204 32 W CB 0.765 30.155 29.460 -0.116 0.000 1.167 32 W HN 0.327 nan 8.180 nan 0.000 0.553 33 A N 2.317 125.328 122.820 0.319 0.000 2.483 33 A HA 0.305 4.626 4.320 0.001 0.000 0.238 33 A C 1.543 179.242 177.584 0.193 0.000 1.070 33 A CA 0.352 52.532 52.037 0.240 0.000 0.770 33 A CB 0.115 19.238 19.000 0.205 0.000 1.008 33 A HN 1.001 nan 8.150 nan 0.000 0.497 34 G N 0.621 109.518 108.800 0.162 0.000 2.475 34 G HA2 -0.186 3.774 3.960 0.001 0.000 0.220 34 G HA3 -0.186 3.774 3.960 0.001 0.000 0.220 34 G C 0.824 175.776 174.900 0.087 0.000 1.125 34 G CA 1.125 46.291 45.100 0.110 0.000 0.755 34 G HN 0.858 nan 8.290 nan 0.000 0.565 35 E N 0.730 120.995 120.200 0.109 0.000 2.444 35 E HA 0.150 4.501 4.350 0.001 0.000 0.191 35 E C 0.629 177.267 176.600 0.064 0.000 1.041 35 E CA -0.216 56.242 56.400 0.096 0.000 0.883 35 E CB -0.233 29.554 29.700 0.144 0.000 1.024 35 E HN 0.157 nan 8.360 nan 0.000 0.470 36 S N 0.551 116.265 115.700 0.023 0.000 2.549 36 S HA 0.255 4.726 4.470 0.001 0.000 0.286 36 S C 1.274 175.782 174.600 -0.154 0.000 1.314 36 S CA 0.258 58.409 58.200 -0.081 0.000 1.062 36 S CB 0.814 63.910 63.200 -0.175 0.000 0.865 36 S HN 0.354 nan 8.310 nan 0.000 0.498 37 G N 3.319 112.038 108.800 -0.135 0.000 2.650 37 G HA2 0.166 4.127 3.960 0.001 0.000 0.214 37 G HA3 0.166 4.127 3.960 0.001 0.000 0.214 37 G C -0.016 174.755 174.900 -0.214 0.000 1.136 37 G CA 0.227 45.264 45.100 -0.104 0.000 0.789 37 G HN 0.607 nan 8.290 nan 0.000 0.536 38 V N 0.132 119.767 119.914 -0.465 0.000 2.487 38 V HA 0.434 4.555 4.120 0.001 0.000 0.298 38 V C -0.200 175.114 176.094 -1.300 0.000 1.028 38 V CA -0.741 61.164 62.300 -0.659 0.000 0.860 38 V CB 1.949 33.392 31.823 -0.633 0.000 0.991 38 V HN 0.142 nan 8.190 nan 0.000 0.427 39 K N 2.160 122.028 120.400 -0.887 0.000 2.972 39 K HA 0.215 4.536 4.320 0.001 0.000 0.209 39 K C 0.474 176.976 176.600 -0.164 0.000 1.128 39 K CA -0.280 55.433 56.287 -0.958 0.000 1.024 39 K CB 1.160 33.397 32.500 -0.438 0.000 0.754 39 K HN 0.880 nan 8.250 nan 0.000 0.454 40 T N -1.670 112.875 114.554 -0.015 0.000 2.726 40 T HA 0.372 4.723 4.350 0.001 0.000 0.294 40 T C 0.717 175.745 174.700 0.547 0.000 1.013 40 T CA -0.824 61.434 62.100 0.264 0.000 0.996 40 T CB 1.094 70.121 68.868 0.265 0.000 1.016 40 T HN 0.180 nan 8.240 nan 0.000 0.529 41 A N 1.234 124.279 122.820 0.376 0.000 2.524 41 A HA 0.434 4.755 4.320 0.001 0.000 0.250 41 A C 0.243 178.086 177.584 0.433 0.000 1.078 41 A CA -0.420 51.857 52.037 0.400 0.000 0.761 41 A CB -0.765 18.354 19.000 0.198 0.000 1.012 41 A HN 0.790 nan 8.150 nan 0.000 0.500 42 L N 3.808 125.305 121.223 0.456 0.000 2.257 42 L HA 0.458 4.799 4.340 0.001 0.000 0.290 42 L C 0.684 177.608 176.870 0.090 0.000 1.044 42 L CA -0.150 54.729 54.840 0.064 0.000 0.810 42 L CB 1.163 42.965 42.059 -0.429 0.000 1.193 42 L HN 0.933 nan 8.230 nan 0.000 0.425 43 T N 0.380 114.969 114.554 0.058 0.000 2.887 43 T HA 0.610 4.961 4.350 0.001 0.000 0.292 43 T C -0.420 174.279 174.700 -0.002 0.000 1.087 43 T CA -0.898 61.230 62.100 0.046 0.000 1.009 43 T CB 1.996 70.900 68.868 0.060 0.000 1.203 43 T HN 0.080 nan 8.240 nan 0.000 0.518 44 I N 2.332 122.916 120.570 0.022 0.000 2.304 44 I HA 0.491 4.661 4.170 0.001 0.000 0.291 44 I C 0.106 176.252 176.117 0.048 0.000 1.018 44 I CA -0.482 60.831 61.300 0.021 0.000 1.260 44 I CB 0.683 38.726 38.000 0.072 0.000 1.390 44 I HN 0.700 nan 8.210 nan 0.000 0.475 45 E N 4.247 124.490 120.200 0.072 0.000 2.343 45 E HA 0.320 4.670 4.350 0.001 0.000 0.270 45 E C -0.741 175.929 176.600 0.116 0.000 0.895 45 E CA -0.840 55.635 56.400 0.125 0.000 0.767 45 E CB 2.323 32.148 29.700 0.208 0.000 1.248 45 E HN 0.459 nan 8.360 nan 0.000 0.440 46 E N 0.758 120.979 120.200 0.036 0.000 2.344 46 E HA 0.405 4.756 4.350 0.001 0.000 0.270 46 E C -1.258 175.146 176.600 -0.328 0.000 1.021 46 E CA -0.207 56.135 56.400 -0.097 0.000 0.887 46 E CB 0.641 30.284 29.700 -0.095 0.000 0.997 46 E HN 0.478 nan 8.360 nan 0.000 0.429 47 A N 4.806 127.332 122.820 -0.490 0.000 2.402 47 A HA 0.286 4.606 4.320 0.001 0.000 0.291 47 A C -0.003 177.105 177.584 -0.793 0.000 1.051 47 A CA -0.364 51.111 52.037 -0.937 0.000 0.716 47 A CB 0.761 18.952 19.000 -1.348 0.000 1.223 47 A HN 0.999 nan 8.150 nan 0.000 0.425 48 N N 1.530 119.804 118.700 -0.710 0.000 2.727 48 N HA -0.230 4.511 4.740 0.001 0.000 0.249 48 N C 0.970 176.307 175.510 -0.288 0.000 1.048 48 N CA 1.296 54.056 53.050 -0.485 0.000 0.714 48 N CB -0.548 37.589 38.487 -0.583 0.000 0.959 48 N HN 2.436 nan 8.380 nan 0.000 0.544 49 G N -1.469 107.188 108.800 -0.240 0.000 2.148 49 G HA2 -0.262 3.698 3.960 0.001 0.000 0.254 49 G HA3 -0.262 3.698 3.960 0.001 0.000 0.254 49 G C -0.206 174.632 174.900 -0.104 0.000 0.981 49 G CA 0.704 45.718 45.100 -0.142 0.000 0.670 49 G HN 0.879 nan 8.290 nan 0.000 0.528 50 S N -0.710 114.915 115.700 -0.125 0.000 2.564 50 S HA 0.620 5.091 4.470 0.001 0.000 0.274 50 S C -0.323 174.252 174.600 -0.042 0.000 1.124 50 S CA -0.699 57.470 58.200 -0.052 0.000 0.869 50 S CB 0.920 64.112 63.200 -0.014 0.000 1.105 50 S HN 0.307 nan 8.310 nan 0.000 0.472 51 N N 1.837 120.555 118.700 0.030 0.000 2.513 51 N HA 0.542 5.282 4.740 0.001 0.000 0.268 51 N C -0.406 175.184 175.510 0.135 0.000 1.180 51 N CA 0.215 53.308 53.050 0.072 0.000 0.948 51 N CB 1.410 39.962 38.487 0.107 0.000 1.083 51 N HN 0.739 nan 8.380 nan 0.000 0.455 52 A N 1.487 124.355 122.820 0.081 0.000 2.539 52 A HA 0.465 4.786 4.320 0.001 0.000 0.296 52 A C -0.841 176.592 177.584 -0.251 0.000 1.073 52 A CA -0.719 51.318 52.037 -0.001 0.000 0.700 52 A CB 1.166 20.232 19.000 0.109 0.000 1.296 52 A HN 0.537 nan 8.150 nan 0.000 0.405 53 L N 1.340 122.084 121.223 -0.797 0.000 2.410 53 L HA 0.601 4.942 4.340 0.001 0.000 0.273 53 L C 0.311 177.036 176.870 -0.243 0.000 1.152 53 L CA 1.054 55.468 54.840 -0.709 0.000 0.855 53 L CB 0.913 42.262 42.059 -1.184 0.000 1.129 53 L HN 0.748 nan 8.230 nan 0.000 0.463 54 S N 4.180 119.808 115.700 -0.121 0.000 2.541 54 S HA 0.837 5.307 4.470 0.001 0.000 0.271 54 S C -1.652 172.988 174.600 0.068 0.000 1.133 54 S CA -0.483 57.591 58.200 -0.210 0.000 0.876 54 S CB 0.716 63.662 63.200 -0.423 0.000 1.105 54 S HN 0.730 nan 8.310 nan 0.000 0.470 55 W N 1.795 122.959 121.300 -0.226 0.000 3.025 55 W HA 0.794 5.455 4.660 0.001 0.000 0.343 55 W C -1.520 175.012 176.519 0.022 0.000 1.246 55 W CA -0.788 56.542 57.345 -0.025 0.000 1.178 55 W CB 0.393 29.947 29.460 0.156 0.000 1.463 55 W HN 0.550 nan 8.180 nan 0.000 0.578 56 E N 1.292 121.636 120.200 0.239 0.000 2.227 56 E HA 0.682 5.033 4.350 0.001 0.000 0.268 56 E C -1.249 175.588 176.600 0.395 0.000 0.907 56 E CA -1.019 55.459 56.400 0.131 0.000 0.786 56 E CB 2.588 32.304 29.700 0.027 0.000 1.191 56 E HN 0.462 nan 8.360 nan 0.000 0.411 57 F N -1.328 118.639 119.950 0.028 0.000 2.842 57 F HA 0.717 5.245 4.527 0.001 0.000 0.319 57 F C -1.221 174.529 175.800 -0.084 0.000 1.159 57 F CA -0.844 57.173 58.000 0.028 0.000 0.902 57 F CB 0.937 40.013 39.000 0.127 0.000 1.311 57 F HN 0.456 nan 8.300 nan 0.000 0.453 58 G N 0.351 109.046 108.800 -0.175 0.000 2.667 58 G HA2 0.548 4.508 3.960 0.001 0.000 0.298 58 G HA3 0.548 4.508 3.960 0.001 0.000 0.298 58 G C -2.627 172.286 174.900 0.022 0.000 1.377 58 G CA -0.890 44.022 45.100 -0.314 0.000 0.964 58 G HN 0.636 nan 8.290 nan 0.000 0.493 59 Y N 1.739 122.139 120.300 0.167 0.000 2.336 59 Y HA 0.397 4.948 4.550 0.001 0.000 0.335 59 Y C -1.224 174.748 175.900 0.120 0.000 1.046 59 Y CA -1.663 56.574 58.100 0.228 0.000 1.198 59 Y CB 0.819 39.440 38.460 0.270 0.000 1.182 59 Y HN 0.364 nan 8.280 nan 0.000 0.502 60 P HA 0.203 nan 4.420 nan 0.000 0.293 60 P C -0.762 176.635 177.300 0.162 0.000 1.298 60 P CA -0.557 62.644 63.100 0.168 0.000 0.757 60 P CB 0.959 32.739 31.700 0.134 0.000 1.262 69 A N 0.247 123.223 122.820 0.261 0.000 1.972 69 A HA -0.140 4.181 4.320 0.001 0.000 0.219 69 A C 1.841 179.515 177.584 0.150 0.000 1.169 69 A CA 2.792 54.931 52.037 0.170 0.000 0.635 69 A CB -0.801 18.273 19.000 0.124 0.000 0.810 69 A HN 0.212 nan 8.150 nan 0.000 0.446 70 T N -3.044 111.629 114.554 0.198 0.000 3.122 70 T HA 0.580 4.931 4.350 0.001 0.000 0.250 70 T C 0.503 175.380 174.700 0.295 0.000 1.067 70 T CA 0.331 62.579 62.100 0.246 0.000 0.966 70 T CB -0.170 68.910 68.868 0.353 0.000 1.002 70 T HN 0.570 nan 8.240 nan 0.000 0.542 71 A N 2.986 125.934 122.820 0.214 0.000 2.309 71 A HA 0.628 4.949 4.320 0.001 0.000 0.290 71 A C -2.607 174.969 177.584 -0.013 0.000 1.206 71 A CA -1.876 50.265 52.037 0.174 0.000 0.850 71 A CB 0.123 19.141 19.000 0.030 0.000 1.118 71 A HN 0.199 nan 8.150 nan 0.000 0.523 72 P HA 0.133 nan 4.420 nan 0.000 0.264 72 P C -0.584 176.771 177.300 0.092 0.000 1.183 72 P CA 0.486 63.487 63.100 -0.166 0.000 0.763 72 P CB 0.341 31.926 31.700 -0.192 0.000 0.807 73 R N 2.835 123.408 120.500 0.121 0.000 2.467 73 R HA 0.394 4.735 4.340 0.001 0.000 0.299 73 R C -0.419 176.054 176.300 0.289 0.000 1.120 73 R CA -0.652 55.535 56.100 0.145 0.000 0.940 73 R CB 0.897 31.226 30.300 0.049 0.000 1.161 73 R HN 0.436 nan 8.270 nan 0.000 0.506 74 L N 1.613 122.960 121.223 0.206 0.000 2.436 74 L HA 0.361 4.702 4.340 0.001 0.000 0.265 74 L C -0.008 177.005 176.870 0.238 0.000 1.168 74 L CA -0.055 54.867 54.840 0.137 0.000 0.815 74 L CB 0.706 42.835 42.059 0.117 0.000 1.109 74 L HN 0.480 nan 8.230 nan 0.000 0.462 75 D N 0.853 121.411 120.400 0.263 0.000 2.934 75 D HA 0.400 5.041 4.640 0.001 0.000 0.230 75 D C -1.736 174.599 176.300 0.058 0.000 1.204 75 D CA -0.278 53.833 54.000 0.184 0.000 0.873 75 D CB 1.922 42.873 40.800 0.252 0.000 1.645 75 D HN 0.203 nan 8.370 nan 0.000 0.502 76 F N 3.714 123.451 119.950 -0.355 0.000 2.612 76 F HA 0.527 5.055 4.527 0.001 0.000 0.332 76 F C -1.853 173.797 175.800 -0.250 0.000 1.167 76 F CA -0.707 56.904 58.000 -0.648 0.000 0.970 76 F CB 0.762 38.831 39.000 -1.552 0.000 1.234 76 F HN 0.229 nan 8.300 nan 0.000 0.453 77 W N 6.398 127.322 121.300 -0.626 0.000 2.391 77 W HA 0.640 5.301 4.660 0.001 0.000 0.311 77 W C -0.649 175.492 176.519 -0.629 0.000 1.087 77 W CA -0.764 56.319 57.345 -0.437 0.000 1.209 77 W CB 1.638 30.936 29.460 -0.269 0.000 1.273 77 W HN 0.421 nan 8.180 nan 0.000 0.482 78 K N 1.162 121.405 120.400 -0.261 0.000 2.565 78 K HA 0.176 4.496 4.320 0.001 0.000 0.251 78 K C 0.826 177.373 176.600 -0.089 0.000 0.956 78 K CA -0.213 55.940 56.287 -0.223 0.000 0.809 78 K CB 1.484 33.826 32.500 -0.263 0.000 1.267 78 K HN 0.417 nan 8.250 nan 0.000 0.438 79 S N 1.743 117.414 115.700 -0.049 0.000 2.399 79 S HA -0.162 4.308 4.470 0.001 0.000 0.231 79 S C 0.938 175.511 174.600 -0.044 0.000 1.022 79 S CA 1.551 59.737 58.200 -0.023 0.000 0.983 79 S CB -0.225 62.971 63.200 -0.007 0.000 0.803 79 S HN 0.788 nan 8.310 nan 0.000 0.480 80 D N 0.530 120.898 120.400 -0.054 0.000 2.427 80 D HA 0.200 4.841 4.640 0.001 0.000 0.224 80 D C 0.048 176.291 176.300 -0.096 0.000 1.157 80 D CA -0.634 53.326 54.000 -0.066 0.000 0.828 80 D CB -0.485 40.283 40.800 -0.054 0.000 0.974 80 D HN 0.348 nan 8.370 nan 0.000 0.498 81 L N 1.912 123.076 121.223 -0.099 0.000 2.433 81 L HA 0.283 4.624 4.340 0.001 0.000 0.275 81 L C -0.286 176.452 176.870 -0.221 0.000 1.128 81 L CA -0.143 54.614 54.840 -0.138 0.000 0.875 81 L CB 0.691 42.717 42.059 -0.054 0.000 1.171 81 L HN 0.138 nan 8.230 nan 0.000 0.463 82 V N 2.709 122.439 119.914 -0.307 0.000 3.114 82 V HA 0.577 4.697 4.120 0.001 0.000 0.308 82 V C 0.885 176.720 176.094 -0.431 0.000 1.168 82 V CA -0.872 61.237 62.300 -0.318 0.000 1.015 82 V CB 1.675 33.367 31.823 -0.218 0.000 1.050 82 V HN 0.785 nan 8.190 nan 0.000 0.433 83 R N 1.617 121.913 120.500 -0.341 0.000 2.092 83 R HA 0.242 4.582 4.340 0.001 0.000 0.231 83 R C 1.320 177.500 176.300 -0.200 0.000 1.119 83 R CA 1.829 57.776 56.100 -0.255 0.000 0.970 83 R CB -0.657 29.563 30.300 -0.134 0.000 0.864 83 R HN 1.852 nan 8.270 nan 0.000 0.440 84 G N 0.829 109.529 108.800 -0.166 0.000 2.566 84 G HA2 -0.419 3.541 3.960 0.001 0.000 0.280 84 G HA3 -0.419 3.541 3.960 0.001 0.000 0.280 84 G C 0.113 174.974 174.900 -0.066 0.000 1.225 84 G CA 0.538 45.569 45.100 -0.115 0.000 0.966 84 G HN 0.644 nan 8.290 nan 0.000 0.560 85 E N 0.770 120.946 120.200 -0.040 0.000 2.403 85 E HA 0.160 4.510 4.350 0.001 0.000 0.188 85 E C 0.327 176.938 176.600 0.019 0.000 1.056 85 E CA -0.308 56.085 56.400 -0.012 0.000 0.892 85 E CB -0.208 29.489 29.700 -0.006 0.000 1.049 85 E HN 0.392 nan 8.360 nan 0.000 0.465 86 N N 1.340 120.065 118.700 0.042 0.000 2.530 86 N HA 0.035 4.776 4.740 0.001 0.000 0.277 86 N C -0.267 175.288 175.510 0.076 0.000 1.168 86 N CA -0.141 52.984 53.050 0.126 0.000 0.979 86 N CB 1.416 40.076 38.487 0.288 0.000 1.141 86 N HN 0.127 nan 8.380 nan 0.000 0.459 87 D N 0.064 120.479 120.400 0.025 0.000 2.423 87 D HA 0.120 4.761 4.640 0.001 0.000 0.208 87 D C -0.540 175.458 176.300 -0.502 0.000 1.068 87 D CA 0.847 54.695 54.000 -0.253 0.000 0.860 87 D CB 0.403 40.968 40.800 -0.392 0.000 0.992 87 D HN 0.460 nan 8.370 nan 0.000 0.504 88 Y N -0.716 119.630 120.300 0.076 0.000 2.553 88 Y HA 0.499 5.050 4.550 0.001 0.000 0.347 88 Y C -0.331 175.506 175.900 -0.105 0.000 1.019 88 Y CA -1.197 56.903 58.100 -0.000 0.000 1.032 88 Y CB 1.793 40.245 38.460 -0.014 0.000 1.284 88 Y HN -0.444 nan 8.280 nan 0.000 0.466 89 V N 2.041 121.931 119.914 -0.041 0.000 2.435 89 V HA 0.650 4.771 4.120 0.001 0.000 0.290 89 V C -0.254 175.804 176.094 -0.060 0.000 1.030 89 V CA -0.559 61.597 62.300 -0.240 0.000 0.881 89 V CB 1.575 33.175 31.823 -0.370 0.000 0.983 89 V HN 0.883 nan 8.190 nan 0.000 0.445 90 T N 2.191 116.727 114.554 -0.030 0.000 2.907 90 T HA 0.905 5.255 4.350 0.001 0.000 0.292 90 T C -0.919 173.848 174.700 0.112 0.000 1.043 90 T CA -0.636 61.434 62.100 -0.050 0.000 1.003 90 T CB 2.028 70.855 68.868 -0.068 0.000 1.084 90 T HN 0.721 nan 8.240 nan 0.000 0.483 91 F N -1.301 118.590 119.950 -0.097 0.000 2.693 91 F HA 0.648 5.175 4.527 0.002 0.000 0.309 91 F C -1.391 174.415 175.800 0.011 0.000 1.129 91 F CA -1.274 56.709 58.000 -0.027 0.000 0.948 91 F CB 0.857 39.840 39.000 -0.028 0.000 1.315 91 F HN 0.418 nan 8.300 nan 0.000 0.447 92 D N 1.979 122.554 120.400 0.291 0.000 2.308 92 D HA 0.271 4.912 4.640 0.001 0.000 0.251 92 D C -1.474 175.070 176.300 0.406 0.000 1.127 92 D CA 0.429 54.571 54.000 0.237 0.000 0.876 92 D CB 1.860 42.831 40.800 0.285 0.000 1.176 92 D HN 0.454 nan 8.370 nan 0.000 0.446 93 F N 3.087 123.051 119.950 0.024 0.000 2.518 93 F HA 0.354 4.882 4.527 0.000 0.000 0.323 93 F C -1.572 174.256 175.800 0.046 0.000 1.129 93 F CA -0.898 57.216 58.000 0.190 0.000 0.920 93 F CB 0.920 40.062 39.000 0.238 0.000 1.160 93 F HN 0.165 nan 8.300 nan 0.000 0.440 94 Y N 5.580 125.808 120.300 -0.120 0.000 2.446 94 Y HA 0.716 5.266 4.550 0.001 0.000 0.345 94 Y C -1.192 174.578 175.900 -0.217 0.000 0.984 94 Y CA -1.132 56.921 58.100 -0.077 0.000 1.058 94 Y CB 1.848 40.253 38.460 -0.092 0.000 1.220 94 Y HN 0.368 nan 8.280 nan 0.000 0.455 95 L N 2.905 124.220 121.223 0.153 0.000 2.386 95 L HA 0.462 4.803 4.340 0.001 0.000 0.271 95 L C -0.880 176.214 176.870 0.373 0.000 0.993 95 L CA -0.506 54.444 54.840 0.184 0.000 0.819 95 L CB 1.704 43.868 42.059 0.175 0.000 1.294 95 L HN 0.523 nan 8.230 nan 0.000 0.414 96 D N 4.040 124.640 120.400 0.334 0.000 2.432 96 D HA 0.323 4.964 4.640 0.001 0.000 0.265 96 D C -2.614 173.781 176.300 0.159 0.000 1.160 96 D CA -1.737 52.419 54.000 0.260 0.000 0.911 96 D CB 1.456 42.394 40.800 0.229 0.000 1.052 96 D HN 0.145 nan 8.370 nan 0.000 0.508 97 P HA 0.046 nan 4.420 nan 0.000 0.275 97 P C 0.861 178.083 177.300 -0.131 0.000 1.228 97 P CA -0.432 62.618 63.100 -0.084 0.000 0.786 97 P CB 2.002 33.697 31.700 -0.007 0.000 0.927 98 V N 1.952 121.700 119.914 -0.275 0.000 2.599 98 V HA 0.038 4.159 4.120 0.001 0.000 0.245 98 V C 1.310 177.284 176.094 -0.199 0.000 1.046 98 V CA 1.421 63.602 62.300 -0.199 0.000 1.065 98 V CB -0.689 31.007 31.823 -0.211 0.000 0.703 98 V HN 0.568 nan 8.190 nan 0.000 0.464 99 R N 0.175 120.489 120.500 -0.311 0.000 2.538 99 R HA 0.673 5.013 4.340 0.001 0.000 0.292 99 R C -1.308 174.799 176.300 -0.322 0.000 1.008 99 R CA 0.279 56.230 56.100 -0.249 0.000 0.896 99 R CB 1.893 32.060 30.300 -0.221 0.000 1.187 99 R HN 0.159 nan 8.270 nan 0.000 0.440 100 A N 2.788 125.486 122.820 -0.203 0.000 2.626 100 A HA 0.306 4.627 4.320 0.001 0.000 0.293 100 A C -0.198 177.333 177.584 -0.089 0.000 1.111 100 A CA -0.089 51.803 52.037 -0.241 0.000 0.874 100 A CB 0.604 19.442 19.000 -0.272 0.000 1.451 100 A HN 0.885 nan 8.150 nan 0.000 0.396 101 T N -1.859 112.673 114.554 -0.038 0.000 3.041 101 T HA 0.441 4.791 4.350 0.001 0.000 0.276 101 T C 0.136 174.883 174.700 0.078 0.000 0.948 101 T CA 0.695 62.813 62.100 0.030 0.000 0.885 101 T CB -0.262 68.614 68.868 0.012 0.000 1.175 101 T HN 0.994 nan 8.240 nan 0.000 0.529 102 E N -0.002 120.264 120.200 0.110 0.000 2.430 102 E HA 0.568 4.918 4.350 0.001 0.000 0.279 102 E C 0.266 177.010 176.600 0.240 0.000 1.003 102 E CA -0.898 55.588 56.400 0.144 0.000 0.801 102 E CB 1.047 30.800 29.700 0.089 0.000 1.313 102 E HN 0.492 nan 8.360 nan 0.000 0.459 103 G N 0.121 109.041 108.800 0.201 0.000 2.598 103 G HA2 0.242 4.202 3.960 0.001 0.000 0.244 103 G HA3 0.242 4.202 3.960 0.001 0.000 0.244 103 G C -0.238 174.812 174.900 0.250 0.000 1.302 103 G CA 0.316 45.542 45.100 0.211 0.000 0.903 103 G HN 1.449 nan 8.290 nan 0.000 0.575 107 I N 1.822 122.365 120.570 -0.046 0.000 2.378 107 I HA 0.414 4.585 4.170 0.001 0.000 0.291 107 I C -0.376 175.648 176.117 -0.155 0.000 0.992 107 I CA -0.539 60.628 61.300 -0.220 0.000 1.154 107 I CB 1.317 39.140 38.000 -0.295 0.000 1.315 107 I HN 0.328 nan 8.210 nan 0.000 0.448 108 N N 5.226 123.784 118.700 -0.235 0.000 2.265 108 N HA 0.683 5.424 4.740 0.001 0.000 0.300 108 N C -1.540 173.825 175.510 -0.242 0.000 1.148 108 N CA -0.663 52.308 53.050 -0.132 0.000 0.772 108 N CB 2.576 41.094 38.487 0.052 0.000 1.434 108 N HN 0.352 nan 8.380 nan 0.000 0.481 109 L N 1.692 122.791 121.223 -0.207 0.000 2.362 109 L HA 0.718 5.059 4.340 0.001 0.000 0.275 109 L C -1.572 175.045 176.870 -0.422 0.000 0.998 109 L CA -0.638 54.000 54.840 -0.336 0.000 0.820 109 L CB 1.502 43.373 42.059 -0.314 0.000 1.270 109 L HN 0.322 nan 8.230 nan 0.000 0.415 110 V N 5.003 124.562 119.914 -0.590 0.000 2.709 110 V HA 0.556 4.677 4.120 0.001 0.000 0.308 110 V C -0.706 174.915 176.094 -0.789 0.000 1.062 110 V CA -0.481 61.400 62.300 -0.698 0.000 0.901 110 V CB 1.782 33.092 31.823 -0.854 0.000 1.003 110 V HN 0.549 nan 8.190 nan 0.000 0.425 111 F N 1.493 121.248 119.950 -0.326 0.000 2.541 111 F HA 0.588 5.116 4.527 0.001 0.000 0.331 111 F C 0.633 176.283 175.800 -0.251 0.000 1.057 111 F CA -0.735 57.126 58.000 -0.232 0.000 0.975 111 F CB 1.767 40.690 39.000 -0.130 0.000 1.246 111 F HN 0.349 nan 8.300 nan 0.000 0.484 112 Q N 2.024 121.842 119.800 0.031 0.000 2.831 112 Q HA 0.252 4.592 4.340 0.001 0.000 0.366 112 Q C -2.613 173.399 176.000 0.020 0.000 0.899 112 Q CA -1.906 53.923 55.803 0.043 0.000 0.987 112 Q CB 0.823 29.596 28.738 0.058 0.000 1.382 112 Q HN 0.164 nan 8.270 nan 0.000 0.403 113 P HA 0.060 nan 4.420 nan 0.000 0.267 113 P C -2.182 174.962 177.300 -0.261 0.000 1.209 113 P CA -1.066 61.966 63.100 -0.113 0.000 0.763 113 P CB 0.825 32.465 31.700 -0.100 0.000 0.816 114 P HA -0.162 nan 4.420 nan 0.000 0.218 114 P C 1.421 178.432 177.300 -0.481 0.000 1.148 114 P CA 1.886 64.550 63.100 -0.728 0.000 0.822 114 P CB -0.488 31.024 31.700 -0.312 0.000 0.784 115 T N -5.051 109.353 114.554 -0.250 0.000 3.072 115 T HA -0.021 4.330 4.350 0.001 0.000 0.266 115 T C 0.889 175.512 174.700 -0.129 0.000 1.127 115 T CA 0.811 62.816 62.100 -0.158 0.000 1.107 115 T CB -0.920 67.886 68.868 -0.104 0.000 0.910 115 T HN 0.045 nan 8.240 nan 0.000 0.513 116 N N 0.790 119.406 118.700 -0.141 0.000 2.535 116 N HA 0.475 5.215 4.740 0.001 0.000 0.294 116 N C 0.928 176.423 175.510 -0.025 0.000 1.408 116 N CA 0.164 53.181 53.050 -0.055 0.000 0.927 116 N CB 0.621 39.101 38.487 -0.011 0.000 1.276 116 N HN 0.407 nan 8.380 nan 0.000 0.505 117 G N 0.654 109.394 108.800 -0.100 0.000 2.203 117 G HA2 -0.386 3.575 3.960 0.001 0.000 0.263 117 G HA3 -0.386 3.575 3.960 0.001 0.000 0.263 117 G C -0.035 174.981 174.900 0.194 0.000 1.012 117 G CA 0.498 45.613 45.100 0.024 0.000 0.749 117 G HN 0.508 nan 8.290 nan 0.000 0.512 118 Y N -3.767 116.614 120.300 0.134 0.000 4.177 118 Y HA -0.122 4.428 4.550 0.001 0.000 0.227 118 Y C 0.688 176.763 175.900 0.292 0.000 1.154 118 Y CA 1.344 59.538 58.100 0.156 0.000 1.887 118 Y CB -1.800 36.750 38.460 0.149 0.000 1.594 118 Y HN 0.882 nan 8.280 nan 0.000 0.668 119 W N 0.953 122.323 121.300 0.116 0.000 3.651 119 W HA 0.566 5.226 4.660 0.001 0.000 0.322 119 W C -1.669 174.906 176.519 0.093 0.000 1.132 119 W CA -0.891 56.523 57.345 0.114 0.000 1.277 119 W CB 1.230 30.758 29.460 0.114 0.000 1.249 119 W HN 0.000 nan 8.180 nan 0.000 0.448 120 V N 2.546 122.402 119.914 -0.096 0.000 2.925 120 V HA 0.671 4.791 4.120 0.001 0.000 0.311 120 V C -1.293 174.688 176.094 -0.188 0.000 1.104 120 V CA -0.857 61.442 62.300 -0.002 0.000 0.954 120 V CB 1.880 33.753 31.823 0.085 0.000 1.022 120 V HN 0.584 nan 8.190 nan 0.000 0.427 121 Q N 2.366 122.144 119.800 -0.036 0.000 2.353 121 Q HA 0.791 5.131 4.340 0.001 0.000 0.268 121 Q C -0.130 175.888 176.000 0.030 0.000 1.045 121 Q CA -0.600 55.172 55.803 -0.052 0.000 0.811 121 Q CB 2.159 30.965 28.738 0.113 0.000 1.305 121 Q HN 1.450 nan 8.270 nan 0.000 0.447 122 A N 4.997 127.815 122.820 -0.004 0.000 2.548 122 A HA 0.172 4.492 4.320 0.001 0.000 0.247 122 A C -1.680 175.933 177.584 0.048 0.000 1.067 122 A CA -0.845 51.212 52.037 0.033 0.000 0.757 122 A CB -0.080 18.923 19.000 0.005 0.000 0.996 122 A HN 0.744 nan 8.150 nan 0.000 0.504 123 P HA -0.091 nan 4.420 nan 0.000 0.218 123 P C 0.068 177.400 177.300 0.053 0.000 1.149 123 P CA 1.235 64.369 63.100 0.057 0.000 0.817 123 P CB 0.146 31.873 31.700 0.046 0.000 0.785 124 K N -0.113 120.316 120.400 0.048 0.000 2.130 124 K HA 0.394 4.714 4.320 0.001 0.000 0.268 124 K C -0.006 176.623 176.600 0.049 0.000 0.983 124 K CA -0.365 55.949 56.287 0.044 0.000 0.893 124 K CB 1.006 33.532 32.500 0.045 0.000 1.066 124 K HN -0.168 nan 8.250 nan 0.000 0.450 125 T N 1.879 116.456 114.554 0.039 0.000 2.845 125 T HA 0.111 4.462 4.350 0.001 0.000 0.288 125 T C -0.996 173.719 174.700 0.025 0.000 0.980 125 T CA -0.325 61.799 62.100 0.040 0.000 1.071 125 T CB 0.225 69.113 68.868 0.034 0.000 0.941 125 T HN 0.336 nan 8.240 nan 0.000 0.487 126 Y N 2.512 122.758 120.300 -0.090 0.000 2.341 126 Y HA 0.406 4.957 4.550 0.002 0.000 0.340 126 Y C 0.084 175.899 175.900 -0.141 0.000 0.997 126 Y CA -0.356 57.669 58.100 -0.124 0.000 1.149 126 Y CB 0.717 39.070 38.460 -0.177 0.000 1.171 126 Y HN 0.537 nan 8.280 nan 0.000 0.494 127 T N 7.818 122.079 114.554 -0.488 0.000 2.797 127 T HA 0.518 4.868 4.350 0.001 0.000 0.279 127 T C -0.481 173.950 174.700 -0.449 0.000 0.991 127 T CA -0.512 61.388 62.100 -0.334 0.000 0.979 127 T CB 0.607 69.327 68.868 -0.247 0.000 0.943 127 T HN 0.487 nan 8.240 nan 0.000 0.444 128 I N 3.771 124.105 120.570 -0.394 0.000 2.339 128 I HA 0.336 4.506 4.170 0.001 0.000 0.290 128 I C 0.073 175.824 176.117 -0.609 0.000 0.994 128 I CA -0.823 60.142 61.300 -0.559 0.000 1.191 128 I CB 1.208 38.767 38.000 -0.734 0.000 1.343 128 I HN 0.423 nan 8.210 nan 0.000 0.458 129 N N 5.968 124.414 118.700 -0.424 0.000 2.457 129 N HA 0.225 4.965 4.740 0.001 0.000 0.250 129 N C 0.266 175.636 175.510 -0.233 0.000 0.982 129 N CA -0.277 52.591 53.050 -0.302 0.000 0.941 129 N CB 0.807 39.211 38.487 -0.138 0.000 1.120 129 N HN 0.324 nan 8.380 nan 0.000 0.505 130 F N 0.897 120.850 119.950 0.005 0.000 2.502 130 F HA 0.031 4.558 4.527 0.001 0.000 0.298 130 F C 1.676 177.480 175.800 0.006 0.000 1.111 130 F CA 0.366 58.371 58.000 0.009 0.000 1.445 130 F CB 0.140 39.171 39.000 0.051 0.000 1.081 130 F HN 0.433 nan 8.300 nan 0.000 0.558 131 D N 0.102 120.588 120.400 0.144 0.000 2.363 131 D HA -0.067 4.574 4.640 0.001 0.000 0.226 131 D C 0.783 177.123 176.300 0.068 0.000 1.020 131 D CA 0.709 54.766 54.000 0.094 0.000 0.892 131 D CB -0.123 40.716 40.800 0.065 0.000 0.900 131 D HN 0.461 nan 8.370 nan 0.000 0.531 132 E N 0.035 120.272 120.200 0.061 0.000 2.789 132 E HA 0.164 4.515 4.350 0.001 0.000 0.208 132 E C 1.528 178.175 176.600 0.079 0.000 0.988 132 E CA -0.129 56.304 56.400 0.056 0.000 1.092 132 E CB 0.627 30.348 29.700 0.035 0.000 1.066 132 E HN 0.144 nan 8.360 nan 0.000 0.465 133 L N 1.068 122.333 121.223 0.071 0.000 2.131 133 L HA -0.192 4.148 4.340 0.001 0.000 0.210 133 L C 2.229 179.187 176.870 0.148 0.000 1.092 133 L CA 1.504 56.358 54.840 0.022 0.000 0.759 133 L CB -0.340 41.603 42.059 -0.193 0.000 0.903 133 L HN 0.263 nan 8.230 nan 0.000 0.435 134 E N -0.316 119.964 120.200 0.134 0.000 2.418 134 E HA -0.191 4.160 4.350 0.001 0.000 0.197 134 E C 1.382 178.047 176.600 0.108 0.000 1.026 134 E CA 0.604 57.092 56.400 0.146 0.000 0.862 134 E CB -0.050 29.713 29.700 0.106 0.000 0.799 134 E HN 0.427 nan 8.360 nan 0.000 0.518 135 E N 0.963 121.217 120.200 0.090 0.000 2.447 135 E HA 0.164 4.515 4.350 0.001 0.000 0.195 135 E C 0.246 176.877 176.600 0.052 0.000 1.028 135 E CA 0.306 56.742 56.400 0.060 0.000 0.876 135 E CB 0.454 30.181 29.700 0.045 0.000 0.885 135 E HN 0.344 nan 8.360 nan 0.000 0.500 136 A N 0.928 123.799 122.820 0.084 0.000 2.351 136 A HA 0.201 4.521 4.320 0.001 0.000 0.257 136 A C 0.056 177.644 177.584 0.007 0.000 1.087 136 A CA -0.490 51.551 52.037 0.008 0.000 0.798 136 A CB 0.259 19.268 19.000 0.015 0.000 1.033 136 A HN 0.120 nan 8.150 nan 0.000 0.488 137 N N 1.049 119.688 118.700 -0.100 0.000 2.454 137 N HA 0.224 4.964 4.740 0.001 0.000 0.260 137 N C -0.247 175.248 175.510 -0.024 0.000 1.218 137 N CA 0.658 53.675 53.050 -0.055 0.000 0.904 137 N CB 0.650 39.094 38.487 -0.071 0.000 1.065 137 N HN 0.736 nan 8.380 nan 0.000 0.462 138 Q N -0.557 119.215 119.800 -0.046 0.000 2.426 138 Q HA 0.535 4.876 4.340 0.001 0.000 0.278 138 Q C -2.151 173.759 176.000 -0.150 0.000 1.007 138 Q CA -0.895 54.810 55.803 -0.163 0.000 0.850 138 Q CB 1.307 29.848 28.738 -0.329 0.000 1.427 138 Q HN 0.164 nan 8.270 nan 0.000 0.391 139 V N 2.792 122.591 119.914 -0.191 0.000 2.509 139 V HA 0.379 4.500 4.120 0.001 0.000 0.289 139 V C -0.596 175.392 176.094 -0.176 0.000 1.026 139 V CA -0.588 61.622 62.300 -0.150 0.000 0.872 139 V CB 0.994 32.745 31.823 -0.119 0.000 1.017 139 V HN 1.027 nan 8.190 nan 0.000 0.436 140 N N 3.783 122.392 118.700 -0.153 0.000 2.705 140 N HA -0.229 4.512 4.740 0.001 0.000 0.255 140 N C 1.107 176.525 175.510 -0.154 0.000 1.008 140 N CA 0.584 53.557 53.050 -0.128 0.000 0.742 140 N CB -0.623 37.805 38.487 -0.099 0.000 0.906 140 N HN 1.458 nan 8.380 nan 0.000 0.541 141 G N -1.110 107.546 108.800 -0.239 0.000 2.162 141 G HA2 -0.310 3.651 3.960 0.001 0.000 0.260 141 G HA3 -0.310 3.651 3.960 0.001 0.000 0.260 141 G C -0.075 174.664 174.900 -0.268 0.000 0.976 141 G CA 0.319 45.271 45.100 -0.247 0.000 0.655 141 G HN 0.434 nan 8.290 nan 0.000 0.533 142 L N 1.452 122.493 121.223 -0.303 0.000 2.262 142 L HA 0.724 5.065 4.340 0.001 0.000 0.288 142 L C -0.262 176.496 176.870 -0.187 0.000 1.035 142 L CA -1.505 53.238 54.840 -0.162 0.000 0.820 142 L CB 0.280 42.235 42.059 -0.173 0.000 1.204 142 L HN 0.140 nan 8.230 nan 0.000 0.424 143 Y N 3.850 124.231 120.300 0.135 0.000 2.308 143 Y HA 0.363 4.913 4.550 0.001 0.000 0.329 143 Y C 0.172 176.134 175.900 0.102 0.000 1.111 143 Y CA -0.229 57.933 58.100 0.105 0.000 1.179 143 Y CB 0.869 39.439 38.460 0.183 0.000 1.201 143 Y HN 0.533 nan 8.280 nan 0.000 0.483 144 H N 3.328 122.329 119.070 -0.116 0.000 2.489 144 H HA 0.421 4.978 4.556 0.001 0.000 0.343 144 H C -1.808 173.204 175.328 -0.527 0.000 1.086 144 H CA -0.908 54.937 56.048 -0.338 0.000 1.198 144 H CB 0.938 30.541 29.762 -0.266 0.000 1.490 144 H HN 0.703 nan 8.280 nan 0.000 0.504 145 Y N 2.319 122.481 120.300 -0.229 0.000 2.425 145 Y HA 0.160 4.710 4.550 0.000 0.000 0.344 145 Y C -0.209 175.426 175.900 -0.441 0.000 0.969 145 Y CA -0.928 57.026 58.100 -0.243 0.000 1.052 145 Y CB 1.875 40.373 38.460 0.063 0.000 1.215 145 Y HN 0.599 nan 8.280 nan 0.000 0.451 146 E N 2.885 122.880 120.200 -0.343 0.000 1.936 146 E HA 0.285 4.635 4.350 0.001 0.000 0.267 146 E C -0.940 175.390 176.600 -0.451 0.000 1.076 146 E CA -0.439 55.754 56.400 -0.346 0.000 0.870 146 E CB 0.807 30.339 29.700 -0.280 0.000 1.093 146 E HN 0.296 nan 8.360 nan 0.000 0.411 147 V N 3.830 123.278 119.914 -0.777 0.000 2.508 147 V HA 0.110 4.231 4.120 0.001 0.000 0.281 147 V C 0.238 175.850 176.094 -0.803 0.000 1.041 147 V CA 0.088 61.604 62.300 -1.307 0.000 1.016 147 V CB 0.703 31.438 31.823 -1.813 0.000 0.984 147 V HN 0.517 nan 8.190 nan 0.000 0.478 148 K N 5.383 125.451 120.400 -0.553 0.000 2.578 148 K HA 0.653 4.974 4.320 0.001 0.000 0.250 148 K C -1.566 175.002 176.600 -0.052 0.000 0.955 148 K CA -0.500 55.637 56.287 -0.251 0.000 0.825 148 K CB 1.380 33.727 32.500 -0.255 0.000 1.151 148 K HN 0.630 nan 8.250 nan 0.000 0.432 149 I N 3.241 123.831 120.570 0.034 0.000 2.466 149 I HA 0.224 4.395 4.170 0.001 0.000 0.289 149 I C -0.398 175.839 176.117 0.200 0.000 1.026 149 I CA -1.054 60.304 61.300 0.097 0.000 1.078 149 I CB 1.788 39.784 38.000 -0.007 0.000 1.249 149 I HN 0.560 nan 8.210 nan 0.000 0.429 150 N N 5.424 124.236 118.700 0.187 0.000 2.442 150 N HA 0.089 4.830 4.740 0.001 0.000 0.265 150 N C 0.562 176.053 175.510 -0.030 0.000 1.138 150 N CA 0.026 53.072 53.050 -0.006 0.000 0.956 150 N CB 1.693 40.174 38.487 -0.009 0.000 1.067 150 N HN 0.558 nan 8.380 nan 0.000 0.474 151 V N 2.580 122.456 119.914 -0.063 0.000 3.644 151 V HA 0.259 4.380 4.120 0.001 0.000 0.267 151 V C 2.061 178.150 176.094 -0.008 0.000 1.277 151 V CA 0.145 62.472 62.300 0.045 0.000 1.096 151 V CB -0.098 31.840 31.823 0.192 0.000 0.828 151 V HN 0.448 nan 8.190 nan 0.000 0.446 152 R N 1.932 122.365 120.500 -0.110 0.000 2.152 152 R HA -0.109 4.231 4.340 0.001 0.000 0.232 152 R C 1.455 177.721 176.300 -0.057 0.000 1.117 152 R CA 1.967 58.010 56.100 -0.096 0.000 0.981 152 R CB -0.984 29.217 30.300 -0.165 0.000 0.870 152 R HN 0.536 nan 8.270 nan 0.000 0.451 153 D N -0.237 120.133 120.400 -0.050 0.000 2.363 153 D HA 0.012 4.652 4.640 0.001 0.000 0.220 153 D C 0.043 176.347 176.300 0.007 0.000 0.994 153 D CA 0.444 54.434 54.000 -0.018 0.000 0.890 153 D CB -0.008 40.786 40.800 -0.011 0.000 0.906 153 D HN 0.290 nan 8.370 nan 0.000 0.530 154 I N 1.735 122.317 120.570 0.019 0.000 2.406 154 I HA -0.034 4.137 4.170 0.001 0.000 0.293 154 I C 1.725 177.852 176.117 0.016 0.000 1.101 154 I CA 0.049 61.370 61.300 0.036 0.000 1.334 154 I CB 0.853 38.893 38.000 0.066 0.000 1.421 154 I HN -0.106 nan 8.210 nan 0.000 0.513 155 T N 0.647 115.211 114.554 0.017 0.000 3.067 155 T HA -0.019 4.332 4.350 0.001 0.000 0.261 155 T C 1.333 176.037 174.700 0.006 0.000 1.110 155 T CA 0.411 62.516 62.100 0.007 0.000 1.113 155 T CB -0.114 68.760 68.868 0.009 0.000 0.917 155 T HN 0.445 nan 8.240 nan 0.000 0.499 156 N N 1.693 120.403 118.700 0.016 0.000 2.515 156 N HA 0.212 4.953 4.740 0.001 0.000 0.185 156 N C 0.691 176.198 175.510 -0.005 0.000 1.109 156 N CA 0.220 53.279 53.050 0.014 0.000 0.903 156 N CB -0.058 38.450 38.487 0.035 0.000 0.969 156 N HN 0.760 nan 8.380 nan 0.000 0.450 157 I N -2.517 118.043 120.570 -0.017 0.000 2.750 157 I HA 0.388 4.558 4.170 0.001 0.000 0.308 157 I C -0.213 175.875 176.117 -0.049 0.000 1.016 157 I CA -0.927 60.346 61.300 -0.045 0.000 1.098 157 I CB 1.616 39.572 38.000 -0.074 0.000 1.279 157 I HN -0.276 nan 8.210 nan 0.000 0.454 158 Q N 1.772 121.535 119.800 -0.062 0.000 2.252 158 Q HA 0.255 4.596 4.340 0.001 0.000 0.256 158 Q C -0.246 175.705 176.000 -0.081 0.000 1.020 158 Q CA -0.714 55.053 55.803 -0.060 0.000 0.913 158 Q CB 1.592 30.299 28.738 -0.053 0.000 1.286 158 Q HN 0.646 nan 8.270 nan 0.000 0.480 159 D N 0.860 121.216 120.400 -0.074 0.000 2.264 159 D HA -0.128 4.512 4.640 0.001 0.000 0.208 159 D C 0.901 177.138 176.300 -0.106 0.000 0.966 159 D CA 1.092 55.039 54.000 -0.088 0.000 0.864 159 D CB 0.133 40.892 40.800 -0.068 0.000 0.933 159 D HN 0.529 nan 8.370 nan 0.000 0.499 160 D N -0.224 120.121 120.400 -0.092 0.000 2.349 160 D HA -0.044 4.597 4.640 0.001 0.000 0.214 160 D C 0.117 176.355 176.300 -0.103 0.000 1.063 160 D CA -0.006 53.937 54.000 -0.094 0.000 0.847 160 D CB -0.472 40.285 40.800 -0.071 0.000 0.933 160 D HN -0.205 nan 8.370 nan 0.000 0.513 161 T N 1.808 116.294 114.554 -0.114 0.000 2.853 161 T HA 0.148 4.499 4.350 0.001 0.000 0.298 161 T C 0.668 175.281 174.700 -0.145 0.000 0.978 161 T CA -0.278 61.752 62.100 -0.118 0.000 1.152 161 T CB 0.798 69.595 68.868 -0.118 0.000 0.914 161 T HN 0.110 nan 8.240 nan 0.000 0.539 162 L N 4.826 125.975 121.223 -0.123 0.000 2.433 162 L HA 0.146 4.486 4.340 0.001 0.000 0.275 162 L C 1.388 178.170 176.870 -0.146 0.000 1.128 162 L CA -0.179 54.585 54.840 -0.126 0.000 0.875 162 L CB 0.210 42.214 42.059 -0.090 0.000 1.171 162 L HN 0.666 nan 8.230 nan 0.000 0.463 163 L N 3.100 124.213 121.223 -0.183 0.000 2.375 163 L HA 0.080 4.420 4.340 0.001 0.000 0.215 163 L C 1.980 178.774 176.870 -0.126 0.000 1.108 163 L CA 0.265 54.991 54.840 -0.190 0.000 0.830 163 L CB -0.273 41.561 42.059 -0.375 0.000 0.959 163 L HN 0.817 nan 8.230 nan 0.000 0.457 164 R N 0.369 120.779 120.500 -0.149 0.000 1.373 164 R HA -0.250 4.091 4.340 0.001 0.000 0.053 164 R C -0.073 175.986 176.300 -0.401 0.000 0.951 164 R CA 2.030 57.993 56.100 -0.229 0.000 1.972 164 R CB -1.031 29.123 30.300 -0.244 0.000 0.285 164 R HN 0.667 nan 8.270 nan 0.000 0.723 169 I N 5.739 125.984 120.570 -0.543 0.000 2.354 169 I HA 0.412 4.582 4.170 0.001 0.000 0.292 169 I C -0.813 174.953 176.117 -0.584 0.000 0.989 169 I CA -0.112 60.861 61.300 -0.545 0.000 1.188 169 I CB 0.944 38.387 38.000 -0.928 0.000 1.342 169 I HN 0.232 nan 8.210 nan 0.000 0.457 170 F N 5.725 125.582 119.950 -0.155 0.000 2.307 170 F HA 0.673 5.200 4.527 0.001 0.000 0.369 170 F C 0.490 176.363 175.800 0.122 0.000 1.076 170 F CA -0.591 57.419 58.000 0.017 0.000 1.149 170 F CB 0.895 39.980 39.000 0.143 0.000 1.410 170 F HN 0.450 nan 8.300 nan 0.000 0.481 171 A N 1.660 124.585 122.820 0.176 0.000 2.305 171 A HA 0.481 4.801 4.320 0.001 0.000 0.322 171 A C -0.527 177.108 177.584 0.084 0.000 1.187 171 A CA -0.681 51.451 52.037 0.159 0.000 0.825 171 A CB 0.616 19.731 19.000 0.192 0.000 1.164 171 A HN 0.516 nan 8.150 nan 0.000 0.498 172 D N 1.174 121.416 120.400 -0.263 0.000 2.424 172 D HA 0.298 4.939 4.640 0.001 0.000 0.244 172 D C -0.479 175.739 176.300 -0.137 0.000 1.134 172 D CA 0.522 54.178 54.000 -0.574 0.000 0.881 172 D CB 0.781 41.002 40.800 -0.964 0.000 1.191 172 D HN 0.125 nan 8.370 nan 0.000 0.445 173 V N 4.820 124.707 119.914 -0.046 0.000 2.266 173 V HA 0.156 4.277 4.120 0.001 0.000 0.266 173 V C 0.146 176.265 176.094 0.041 0.000 1.036 173 V CA -0.538 61.769 62.300 0.010 0.000 0.828 173 V CB 0.018 31.852 31.823 0.019 0.000 1.081 173 V HN 0.797 nan 8.190 nan 0.000 0.449 174 E N 0.721 120.936 120.200 0.025 0.000 2.360 174 E HA -0.210 4.141 4.350 0.001 0.000 0.238 174 E C 0.595 177.254 176.600 0.099 0.000 1.186 174 E CA 0.760 57.191 56.400 0.052 0.000 0.719 174 E CB -0.749 28.979 29.700 0.047 0.000 1.236 174 E HN 0.873 nan 8.360 nan 0.000 0.386 175 S N 0.366 116.146 115.700 0.132 0.000 2.713 175 S HA 0.408 4.879 4.470 0.001 0.000 0.283 175 S C 0.468 175.176 174.600 0.179 0.000 1.161 175 S CA -0.244 58.093 58.200 0.228 0.000 0.999 175 S CB 1.629 65.092 63.200 0.438 0.000 1.039 175 S HN 0.188 nan 8.310 nan 0.000 0.548 176 D N -0.118 120.354 120.400 0.121 0.000 2.501 176 D HA 0.137 4.777 4.640 0.001 0.000 0.226 176 D C -0.189 176.094 176.300 -0.028 0.000 1.198 176 D CA -0.612 53.420 54.000 0.054 0.000 0.830 176 D CB -0.711 40.090 40.800 0.001 0.000 1.014 176 D HN 0.398 nan 8.370 nan 0.000 0.496 177 F N 2.214 122.094 119.950 -0.117 0.000 2.578 177 F HA 0.374 4.901 4.527 0.001 0.000 0.376 177 F C -0.179 175.420 175.800 -0.335 0.000 1.085 177 F CA -0.282 57.514 58.000 -0.339 0.000 1.260 177 F CB 0.566 39.325 39.000 -0.402 0.000 1.095 177 F HN 0.137 nan 8.300 nan 0.000 0.573 178 A N 4.368 126.307 122.820 -1.469 0.000 2.488 178 A HA 0.826 5.147 4.320 0.001 0.000 0.298 178 A C -0.372 176.369 177.584 -1.404 0.000 1.044 178 A CA 0.097 51.380 52.037 -1.258 0.000 0.693 178 A CB 1.149 19.794 19.000 -0.591 0.000 1.272 178 A HN 1.636 nan 8.150 nan 0.000 0.402 179 G N 0.470 108.617 108.800 -1.088 0.000 2.351 179 G HA2 0.460 4.420 3.960 0.001 0.000 0.279 179 G HA3 0.460 4.420 3.960 0.001 0.000 0.279 179 G C -1.242 173.468 174.900 -0.318 0.000 1.297 179 G CA -0.517 44.225 45.100 -0.597 0.000 0.886 179 G HN 0.923 nan 8.290 nan 0.000 0.493 180 R N -0.524 119.870 120.500 -0.176 0.000 2.532 180 R HA 0.742 5.083 4.340 0.001 0.000 0.295 180 R C -0.051 176.059 176.300 -0.318 0.000 0.968 180 R CA -0.377 55.555 56.100 -0.280 0.000 0.916 180 R CB 1.691 31.807 30.300 -0.306 0.000 1.124 180 R HN 1.151 nan 8.270 nan 0.000 0.463 181 V N 0.469 119.970 119.914 -0.688 0.000 3.074 181 V HA 0.774 4.894 4.120 0.001 0.000 0.314 181 V C -1.299 174.189 176.094 -1.009 0.000 1.117 181 V CA -0.932 60.938 62.300 -0.717 0.000 1.014 181 V CB 1.920 33.305 31.823 -0.730 0.000 1.057 181 V HN 0.670 nan 8.190 nan 0.000 0.438 182 F N 0.306 120.023 119.950 -0.389 0.000 2.581 182 F HA 0.797 5.325 4.527 0.001 0.000 0.311 182 F C -0.404 175.452 175.800 0.093 0.000 1.113 182 F CA -0.839 57.069 58.000 -0.153 0.000 0.935 182 F CB 2.338 41.298 39.000 -0.066 0.000 1.232 182 F HN 0.426 nan 8.300 nan 0.000 0.445 183 V N 2.192 122.248 119.914 0.236 0.000 2.540 183 V HA 0.618 4.739 4.120 0.001 0.000 0.302 183 V C -1.216 174.987 176.094 0.182 0.000 1.035 183 V CA -0.406 62.049 62.300 0.258 0.000 0.873 183 V CB 1.948 33.757 31.823 -0.024 0.000 0.992 183 V HN 0.744 nan 8.190 nan 0.000 0.428 184 D N 2.619 123.238 120.400 0.365 0.000 2.596 184 D HA 0.399 5.039 4.640 0.001 0.000 0.234 184 D C -0.298 176.211 176.300 0.348 0.000 1.181 184 D CA -0.326 53.922 54.000 0.412 0.000 0.856 184 D CB 1.599 42.616 40.800 0.362 0.000 1.498 184 D HN 0.497 nan 8.370 nan 0.000 0.446 185 N N 0.593 119.453 118.700 0.267 0.000 2.727 185 N HA -0.123 4.617 4.740 0.001 0.000 0.251 185 N C -0.643 174.961 175.510 0.156 0.000 1.040 185 N CA 0.439 53.587 53.050 0.163 0.000 0.712 185 N CB -1.437 37.148 38.487 0.163 0.000 0.912 185 N HN 0.171 nan 8.380 nan 0.000 0.545 186 V N 0.807 120.787 119.914 0.109 0.000 2.470 186 V HA 0.319 4.440 4.120 0.001 0.000 0.276 186 V C 1.030 177.175 176.094 0.085 0.000 1.040 186 V CA 0.127 62.478 62.300 0.085 0.000 1.008 186 V CB 0.639 32.440 31.823 -0.037 0.000 0.990 186 V HN 0.468 nan 8.190 nan 0.000 0.477 187 R N 3.416 123.972 120.500 0.093 0.000 2.692 187 R HA 0.610 4.951 4.340 0.001 0.000 0.269 187 R C -1.693 174.662 176.300 0.093 0.000 1.030 187 R CA -0.906 55.277 56.100 0.139 0.000 0.882 187 R CB 1.039 31.420 30.300 0.135 0.000 1.250 187 R HN 0.276 nan 8.270 nan 0.000 0.465 188 F N 0.930 120.940 119.950 0.100 0.000 2.375 188 F HA 0.415 4.943 4.527 0.001 0.000 0.333 188 F C 0.406 176.269 175.800 0.106 0.000 1.104 188 F CA 0.093 58.160 58.000 0.112 0.000 1.149 188 F CB 1.383 40.435 39.000 0.087 0.000 1.190 188 F HN 0.437 nan 8.300 nan 0.000 0.533 189 E N 0.160 120.529 120.200 0.281 0.000 2.367 189 E HA 0.501 4.851 4.350 0.001 0.000 0.273 189 E C -0.162 176.591 176.600 0.254 0.000 0.903 189 E CA -0.979 55.557 56.400 0.227 0.000 0.764 189 E CB 2.141 31.949 29.700 0.180 0.000 1.252 189 E HN 0.734 nan 8.360 nan 0.000 0.446 190 G N 0.000 108.915 108.800 0.191 0.000 5.446 190 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 190 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 190 G CA 0.000 45.197 45.100 0.162 0.000 0.502 190 G HN 0.000 nan 8.290 nan 0.000 0.925