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 1gu1_1_K DATA FIRST_RESID 2 DATA SEQUENCE RSLANAPIMI LNGPNLNLLG QRQPEIYGSD TLADVEALCV KAAAAHGGTV DATA SEQUENCE DFRQSNHEGE LVDWIHEARL NHCGIVINPA AYSHTSVAIL DALNTCDGLP DATA SEQUENCE VVEVHISNIH QREPFRHHSY VSQRADGVVA GCGVQGYVFG VERIAALAG 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.309 176.300 0.014 0.000 0.893 2 R CA 0.000 56.108 56.100 0.013 0.000 0.921 2 R CB 0.000 30.305 30.300 0.009 0.000 0.687 3 S N 0.740 116.447 115.700 0.011 0.000 2.669 3 S HA 0.300 4.770 4.470 0.001 0.000 0.270 3 S C 0.936 175.546 174.600 0.016 0.000 1.225 3 S CA -0.711 57.498 58.200 0.014 0.000 0.991 3 S CB 0.875 64.084 63.200 0.015 0.000 0.987 3 S HN 0.484 nan 8.310 nan 0.000 0.552 4 L N 1.220 122.457 121.223 0.024 0.000 2.131 4 L HA 0.062 4.402 4.340 0.001 0.000 0.210 4 L C 2.814 179.700 176.870 0.027 0.000 1.092 4 L CA 2.051 56.910 54.840 0.031 0.000 0.759 4 L CB -1.321 40.769 42.059 0.050 0.000 0.903 4 L HN 0.973 nan 8.230 nan 0.000 0.435 5 A N -0.835 122.000 122.820 0.024 0.000 2.015 5 A HA -0.140 4.180 4.320 0.001 0.000 0.219 5 A C 2.002 179.588 177.584 0.003 0.000 1.163 5 A CA 1.569 53.616 52.037 0.016 0.000 0.646 5 A CB -0.382 18.628 19.000 0.016 0.000 0.806 5 A HN 0.470 nan 8.150 nan 0.000 0.448 6 N N -0.662 118.037 118.700 -0.001 0.000 2.356 6 N HA 0.311 5.052 4.740 0.001 0.000 0.178 6 N C 0.106 175.597 175.510 -0.032 0.000 1.075 6 N CA 1.019 54.061 53.050 -0.013 0.000 0.889 6 N CB 0.443 38.924 38.487 -0.009 0.000 0.999 6 N HN 0.471 nan 8.380 nan 0.000 0.464 7 A N 0.615 123.415 122.820 -0.034 0.000 2.589 7 A HA 0.564 4.885 4.320 0.001 0.000 0.296 7 A C -2.811 174.734 177.584 -0.065 0.000 1.062 7 A CA -1.111 50.878 52.037 -0.080 0.000 0.686 7 A CB 1.594 20.543 19.000 -0.085 0.000 1.282 7 A HN -0.194 nan 8.150 nan 0.000 0.404 8 P HA 0.355 nan 4.420 nan 0.000 0.272 8 P C -0.566 176.788 177.300 0.090 0.000 1.230 8 P CA 0.034 63.122 63.100 -0.020 0.000 0.788 8 P CB 0.481 32.165 31.700 -0.027 0.000 0.949 9 I N 1.736 122.380 120.570 0.123 0.000 2.396 9 I HA 0.155 4.325 4.170 0.001 0.000 0.289 9 I C 1.013 177.237 176.117 0.178 0.000 1.056 9 I CA -0.576 60.809 61.300 0.142 0.000 1.365 9 I CB 0.472 38.531 38.000 0.099 0.000 1.407 9 I HN 0.253 nan 8.210 nan 0.000 0.509 10 M N 8.492 128.177 119.600 0.141 0.000 2.188 10 M HA 0.358 4.838 4.480 0.001 0.000 0.354 10 M C -0.736 175.541 176.300 -0.038 0.000 1.342 10 M CA 0.494 55.773 55.300 -0.036 0.000 1.117 10 M CB 0.144 32.557 32.600 -0.313 0.000 1.670 10 M HN 0.350 nan 8.290 nan 0.000 0.466 11 I N 7.417 127.947 120.570 -0.066 0.000 2.354 11 I HA 0.305 4.475 4.170 0.001 0.000 0.286 11 I C -1.125 174.822 176.117 -0.284 0.000 1.007 11 I CA -0.502 60.728 61.300 -0.117 0.000 1.167 11 I CB 0.639 38.628 38.000 -0.019 0.000 1.320 11 I HN 0.614 nan 8.210 nan 0.000 0.458 12 L N 6.762 127.888 121.223 -0.162 0.000 2.317 12 L HA 0.533 4.873 4.340 0.001 0.000 0.281 12 L C -0.264 176.554 176.870 -0.086 0.000 1.024 12 L CA -0.600 54.176 54.840 -0.108 0.000 0.810 12 L CB 1.393 43.464 42.059 0.020 0.000 1.240 12 L HN 0.547 nan 8.230 nan 0.000 0.427 13 N N 1.678 120.340 118.700 -0.063 0.000 2.346 13 N HA 0.358 5.098 4.740 0.001 0.000 0.289 13 N C -0.100 175.436 175.510 0.043 0.000 1.027 13 N CA -0.263 52.779 53.050 -0.014 0.000 0.864 13 N CB 2.655 41.103 38.487 -0.065 0.000 1.370 13 N HN 0.779 nan 8.380 nan 0.000 0.481 14 G N 1.771 110.590 108.800 0.033 0.000 2.489 14 G HA2 0.291 4.251 3.960 0.001 0.000 0.271 14 G HA3 0.291 4.251 3.960 0.001 0.000 0.271 14 G C -2.457 172.412 174.900 -0.051 0.000 1.427 14 G CA -0.684 44.430 45.100 0.024 0.000 1.057 14 G HN 0.277 nan 8.290 nan 0.000 0.532 15 P HA 0.084 nan 4.420 nan 0.000 0.271 15 P C -0.231 176.974 177.300 -0.159 0.000 1.218 15 P CA 0.050 63.025 63.100 -0.209 0.000 0.780 15 P CB 0.919 32.370 31.700 -0.414 0.000 0.901 16 N N 0.049 118.675 118.700 -0.124 0.000 2.961 16 N HA -0.170 4.571 4.740 0.001 0.000 0.223 16 N C 1.084 176.528 175.510 -0.109 0.000 0.866 16 N CA 0.961 53.946 53.050 -0.109 0.000 1.030 16 N CB -1.716 36.700 38.487 -0.117 0.000 1.037 16 N HN 0.414 nan 8.380 nan 0.000 0.608 17 L N 1.911 123.080 121.223 -0.091 0.000 2.362 17 L HA -0.071 4.270 4.340 0.001 0.000 0.219 17 L C 2.124 178.978 176.870 -0.027 0.000 1.134 17 L CA 1.170 55.968 54.840 -0.070 0.000 0.807 17 L CB -0.448 41.599 42.059 -0.021 0.000 0.927 17 L HN 0.351 nan 8.230 nan 0.000 0.447 18 N N 1.080 119.771 118.700 -0.015 0.000 2.289 18 N HA -0.193 4.548 4.740 0.001 0.000 0.184 18 N C 1.433 176.936 175.510 -0.012 0.000 1.016 18 N CA 1.244 54.298 53.050 0.007 0.000 0.872 18 N CB -0.355 38.140 38.487 0.013 0.000 0.973 18 N HN 0.419 nan 8.380 nan 0.000 0.433 19 L N 0.433 121.634 121.223 -0.037 0.000 2.611 19 L HA 0.263 4.604 4.340 0.001 0.000 0.229 19 L C 0.445 177.284 176.870 -0.050 0.000 1.137 19 L CA -0.636 54.180 54.840 -0.039 0.000 0.901 19 L CB -0.260 41.774 42.059 -0.042 0.000 1.098 19 L HN 0.048 nan 8.230 nan 0.000 0.456 20 L N 1.394 122.580 121.223 -0.061 0.000 2.578 20 L HA 0.199 4.539 4.340 0.001 0.000 0.279 20 L C 1.251 178.113 176.870 -0.013 0.000 1.227 20 L CA 1.492 56.296 54.840 -0.060 0.000 0.900 20 L CB 0.395 42.429 42.059 -0.041 0.000 1.144 20 L HN 0.357 nan 8.230 nan 0.000 0.496 21 G N 2.655 111.465 108.800 0.016 0.000 2.225 21 G HA2 -0.311 3.650 3.960 0.001 0.000 0.254 21 G HA3 -0.311 3.650 3.960 0.001 0.000 0.254 21 G C 0.824 175.738 174.900 0.024 0.000 0.988 21 G CA 0.530 45.648 45.100 0.030 0.000 0.625 21 G HN 0.656 nan 8.290 nan 0.000 0.527 22 Q N -0.106 119.703 119.800 0.014 0.000 2.403 22 Q HA 0.208 4.549 4.340 0.001 0.000 0.203 22 Q C 1.200 177.215 176.000 0.025 0.000 0.932 22 Q CA 1.074 56.885 55.803 0.014 0.000 0.945 22 Q CB 0.226 28.966 28.738 0.004 0.000 1.045 22 Q HN 0.869 nan 8.270 nan 0.000 0.511 23 R N -2.406 118.120 120.500 0.042 0.000 2.774 23 R HA 0.135 4.475 4.340 0.001 0.000 0.279 23 R C -1.238 175.123 176.300 0.102 0.000 1.022 23 R CA -0.969 55.165 56.100 0.057 0.000 0.855 23 R CB 0.283 30.612 30.300 0.048 0.000 1.279 23 R HN -0.246 nan 8.270 nan 0.000 0.485 24 Q N -0.375 119.484 119.800 0.099 0.000 2.439 24 Q HA -0.103 4.237 4.340 0.001 0.000 0.325 24 Q C -1.563 174.511 176.000 0.123 0.000 1.372 24 Q CA 1.063 56.938 55.803 0.121 0.000 0.909 24 Q CB -0.874 27.994 28.738 0.216 0.000 1.167 24 Q HN 0.639 nan 8.270 nan 0.000 0.418 25 P HA -0.171 nan 4.420 nan 0.000 0.220 25 P C 0.739 178.060 177.300 0.036 0.000 1.148 25 P CA 1.362 64.503 63.100 0.069 0.000 0.803 25 P CB 0.260 31.988 31.700 0.047 0.000 0.782 26 E N 0.119 120.327 120.200 0.013 0.000 2.150 26 E HA -0.097 4.253 4.350 0.001 0.000 0.193 26 E C 2.153 178.716 176.600 -0.061 0.000 0.985 26 E CA 1.014 57.405 56.400 -0.015 0.000 0.814 26 E CB -1.113 28.577 29.700 -0.016 0.000 0.752 26 E HN 0.328 nan 8.360 nan 0.000 0.466 27 I N -1.235 119.271 120.570 -0.106 0.000 2.429 27 I HA -0.087 4.084 4.170 0.001 0.000 0.247 27 I C 1.413 177.285 176.117 -0.408 0.000 1.099 27 I CA 0.858 61.975 61.300 -0.304 0.000 1.422 27 I CB 0.064 37.782 38.000 -0.469 0.000 1.112 27 I HN 0.027 nan 8.210 nan 0.000 0.430 28 Y N 0.705 121.026 120.300 0.034 0.000 2.442 28 Y HA 0.402 4.953 4.550 0.001 0.000 0.250 28 Y C 1.244 177.168 175.900 0.040 0.000 1.113 28 Y CA 0.251 58.378 58.100 0.045 0.000 1.273 28 Y CB 0.643 39.131 38.460 0.047 0.000 1.138 28 Y HN 0.219 nan 8.280 nan 0.000 0.522 29 G N -0.001 108.884 108.800 0.142 0.000 2.685 29 G HA2 -0.217 3.744 3.960 0.001 0.000 0.387 29 G HA3 -0.217 3.744 3.960 0.001 0.000 0.387 29 G C 0.330 175.280 174.900 0.085 0.000 1.324 29 G CA -0.148 45.008 45.100 0.093 0.000 0.878 29 G HN 0.044 nan 8.290 nan 0.000 0.527 30 S N 0.287 116.018 115.700 0.052 0.000 2.539 30 S HA 0.230 4.700 4.470 0.001 0.000 0.221 30 S C 0.405 175.018 174.600 0.022 0.000 0.987 30 S CA 0.135 58.356 58.200 0.037 0.000 0.929 30 S CB 0.128 63.343 63.200 0.024 0.000 0.832 30 S HN 0.585 nan 8.310 nan 0.000 0.492 31 D N 3.302 123.715 120.400 0.022 0.000 2.372 31 D HA 0.187 4.827 4.640 0.001 0.000 0.243 31 D C 0.740 177.037 176.300 -0.005 0.000 1.121 31 D CA 0.434 54.433 54.000 -0.002 0.000 0.898 31 D CB 1.204 41.998 40.800 -0.010 0.000 1.202 31 D HN 0.297 nan 8.370 nan 0.000 0.428 32 T N -1.125 113.412 114.554 -0.028 0.000 2.849 32 T HA 0.172 4.522 4.350 0.001 0.000 0.276 32 T C 1.230 175.896 174.700 -0.056 0.000 0.971 32 T CA -0.794 61.286 62.100 -0.032 0.000 0.949 32 T CB 0.844 69.690 68.868 -0.036 0.000 1.093 32 T HN 0.061 nan 8.240 nan 0.000 0.545 33 L N 0.934 122.136 121.223 -0.036 0.000 2.201 33 L HA 0.175 4.515 4.340 0.001 0.000 0.212 33 L C 2.790 179.562 176.870 -0.163 0.000 1.105 33 L CA 1.950 56.774 54.840 -0.027 0.000 0.775 33 L CB -1.585 40.526 42.059 0.086 0.000 0.913 33 L HN 0.954 nan 8.230 nan 0.000 0.440 34 A N -1.020 121.711 122.820 -0.147 0.000 1.933 34 A HA -0.199 4.122 4.320 0.001 0.000 0.218 34 A C 1.990 179.430 177.584 -0.241 0.000 1.175 34 A CA 1.777 53.688 52.037 -0.209 0.000 0.628 34 A CB -0.554 18.371 19.000 -0.126 0.000 0.814 34 A HN 0.442 nan 8.150 nan 0.000 0.444 35 D N -0.153 120.145 120.400 -0.171 0.000 2.117 35 D HA -0.102 4.538 4.640 0.001 0.000 0.197 35 D C 2.110 178.289 176.300 -0.203 0.000 0.987 35 D CA 1.486 55.396 54.000 -0.150 0.000 0.829 35 D CB -0.419 40.325 40.800 -0.094 0.000 0.961 35 D HN 0.233 nan 8.370 nan 0.000 0.460 36 V N 1.229 120.993 119.914 -0.249 0.000 2.295 36 V HA -0.231 3.889 4.120 0.001 0.000 0.246 36 V C 2.503 178.338 176.094 -0.432 0.000 1.049 36 V CA 1.794 63.900 62.300 -0.324 0.000 1.024 36 V CB -0.504 31.079 31.823 -0.400 0.000 0.648 36 V HN 0.217 nan 8.190 nan 0.000 0.447 37 E N 0.380 120.092 120.200 -0.814 0.000 2.070 37 E HA -0.280 4.070 4.350 0.001 0.000 0.197 37 E C 2.225 178.554 176.600 -0.451 0.000 1.004 37 E CA 1.637 57.370 56.400 -1.111 0.000 0.805 37 E CB -0.273 28.583 29.700 -1.406 0.000 0.744 37 E HN 0.564 nan 8.360 nan 0.000 0.451 38 A N 0.957 123.583 122.820 -0.323 0.000 1.902 38 A HA -0.165 4.156 4.320 0.001 0.000 0.217 38 A C 2.230 179.741 177.584 -0.121 0.000 1.181 38 A CA 1.280 53.209 52.037 -0.181 0.000 0.623 38 A CB -0.705 18.209 19.000 -0.145 0.000 0.818 38 A HN 0.332 nan 8.150 nan 0.000 0.443 39 L N -0.797 120.353 121.223 -0.122 0.000 2.042 39 L HA -0.290 4.051 4.340 0.001 0.000 0.210 39 L C 2.757 179.616 176.870 -0.018 0.000 1.076 39 L CA 1.544 56.346 54.840 -0.063 0.000 0.749 39 L CB -0.725 41.298 42.059 -0.060 0.000 0.893 39 L HN 0.513 nan 8.230 nan 0.000 0.432 40 C N -1.329 117.961 119.300 -0.017 0.000 2.453 40 C HA -0.105 4.355 4.460 0.001 0.000 0.277 40 C C 2.810 177.830 174.990 0.050 0.000 1.262 40 C CA 0.271 59.327 59.018 0.063 0.000 1.718 40 C CB -0.487 27.340 27.740 0.146 0.000 2.031 40 C HN 0.337 nan 8.230 nan 0.000 0.480 41 V N 1.463 121.376 119.914 -0.002 0.000 2.282 41 V HA -0.296 3.825 4.120 0.001 0.000 0.249 41 V C 2.537 178.640 176.094 0.014 0.000 1.057 41 V CA 2.410 64.710 62.300 0.000 0.000 1.032 41 V CB -0.709 31.089 31.823 -0.041 0.000 0.645 41 V HN 0.606 nan 8.190 nan 0.000 0.447 42 K N 0.094 120.495 120.400 0.002 0.000 2.057 42 K HA -0.157 4.163 4.320 0.001 0.000 0.207 42 K C 2.160 178.785 176.600 0.041 0.000 1.049 42 K CA 1.542 57.835 56.287 0.010 0.000 0.931 42 K CB -0.334 32.164 32.500 -0.003 0.000 0.714 42 K HN 0.423 nan 8.250 nan 0.000 0.440 43 A N 0.940 123.800 122.820 0.067 0.000 1.898 43 A HA -0.050 4.270 4.320 0.001 0.000 0.216 43 A C 2.318 180.013 177.584 0.185 0.000 1.181 43 A CA 1.712 53.824 52.037 0.124 0.000 0.620 43 A CB -0.766 18.313 19.000 0.132 0.000 0.819 43 A HN 0.480 nan 8.150 nan 0.000 0.442 44 A N -0.175 122.730 122.820 0.141 0.000 1.930 44 A HA 0.211 4.531 4.320 0.001 0.000 0.217 44 A C 2.443 180.106 177.584 0.131 0.000 1.175 44 A CA 1.844 53.972 52.037 0.152 0.000 0.627 44 A CB -0.885 18.178 19.000 0.104 0.000 0.815 44 A HN 1.029 nan 8.150 nan 0.000 0.443 45 A N -0.171 122.692 122.820 0.072 0.000 2.019 45 A HA 0.210 4.530 4.320 0.001 0.000 0.219 45 A C 2.363 179.949 177.584 0.003 0.000 1.164 45 A CA 1.720 53.777 52.037 0.034 0.000 0.644 45 A CB -0.787 18.221 19.000 0.014 0.000 0.805 45 A HN 1.035 nan 8.150 nan 0.000 0.449 46 A N -1.479 121.329 122.820 -0.020 0.000 2.121 46 A HA -0.118 4.202 4.320 0.001 0.000 0.218 46 A C 1.621 179.004 177.584 -0.335 0.000 1.154 46 A CA 1.174 53.116 52.037 -0.157 0.000 0.679 46 A CB -0.634 18.260 19.000 -0.176 0.000 0.795 46 A HN 0.674 nan 8.150 nan 0.000 0.458 47 H N -1.355 117.729 119.070 0.024 0.000 2.505 47 H HA 0.280 4.836 4.556 -0.000 0.000 0.286 47 H C 1.415 176.754 175.328 0.018 0.000 1.072 47 H CA 0.354 56.416 56.048 0.023 0.000 1.141 47 H CB 0.039 29.819 29.762 0.030 0.000 1.550 47 H HN 0.580 nan 8.280 nan 0.000 0.547 48 G N 1.215 110.051 108.800 0.060 0.000 2.198 48 G HA2 -0.237 3.723 3.960 0.001 0.000 0.260 48 G HA3 -0.237 3.723 3.960 0.001 0.000 0.260 48 G C 0.602 175.536 174.900 0.057 0.000 1.025 48 G CA 0.365 45.492 45.100 0.044 0.000 0.769 48 G HN 0.701 nan 8.290 nan 0.000 0.507 49 G N -1.541 107.307 108.800 0.079 0.000 2.932 49 G HA2 0.991 4.952 3.960 0.001 0.000 0.283 49 G HA3 0.991 4.952 3.960 0.001 0.000 0.283 49 G C -0.074 174.858 174.900 0.052 0.000 1.336 49 G CA 0.517 45.656 45.100 0.065 0.000 1.056 49 G HN 1.352 nan 8.290 nan 0.000 0.522 50 T N -3.082 111.499 114.554 0.045 0.000 2.887 50 T HA 0.738 5.089 4.350 0.001 0.000 0.292 50 T C -0.526 174.210 174.700 0.059 0.000 1.087 50 T CA -0.364 61.760 62.100 0.040 0.000 1.009 50 T CB 1.394 70.273 68.868 0.018 0.000 1.203 50 T HN 1.619 nan 8.240 nan 0.000 0.518 51 V N -1.473 118.481 119.914 0.066 0.000 2.962 51 V HA 0.836 4.956 4.120 0.001 0.000 0.313 51 V C -1.708 174.450 176.094 0.108 0.000 1.099 51 V CA -0.834 61.529 62.300 0.104 0.000 0.971 51 V CB 2.080 33.985 31.823 0.137 0.000 1.028 51 V HN 1.034 nan 8.190 nan 0.000 0.430 52 D N 2.712 123.192 120.400 0.134 0.000 2.420 52 D HA 0.347 4.988 4.640 0.001 0.000 0.255 52 D C -1.418 174.922 176.300 0.066 0.000 1.185 52 D CA -0.234 53.827 54.000 0.102 0.000 0.904 52 D CB 1.054 41.959 40.800 0.175 0.000 1.102 52 D HN 0.593 nan 8.370 nan 0.000 0.534 53 F N 3.922 123.831 119.950 -0.068 0.000 2.405 53 F HA 0.501 5.027 4.527 -0.002 0.000 0.355 53 F C -0.007 175.722 175.800 -0.118 0.000 1.121 53 F CA -0.332 57.624 58.000 -0.072 0.000 1.112 53 F CB 0.506 39.473 39.000 -0.056 0.000 1.126 53 F HN 0.136 nan 8.300 nan 0.000 0.481 54 R N 4.196 124.502 120.500 -0.324 0.000 2.774 54 R HA 0.416 4.756 4.340 0.001 0.000 0.272 54 R C -1.603 174.631 176.300 -0.110 0.000 1.000 54 R CA -1.210 54.747 56.100 -0.238 0.000 0.906 54 R CB 2.298 32.211 30.300 -0.645 0.000 1.227 54 R HN 0.502 nan 8.270 nan 0.000 0.468 55 Q N 1.384 121.267 119.800 0.139 0.000 2.345 55 Q HA 0.491 4.832 4.340 0.001 0.000 0.275 55 Q C -1.766 174.439 176.000 0.342 0.000 1.063 55 Q CA -0.266 55.658 55.803 0.202 0.000 0.819 55 Q CB 2.746 31.555 28.738 0.118 0.000 1.356 55 Q HN 0.633 nan 8.270 nan 0.000 0.418 56 S N 2.454 118.290 115.700 0.227 0.000 2.556 56 S HA 0.490 4.961 4.470 0.001 0.000 0.271 56 S C -0.580 174.031 174.600 0.019 0.000 1.135 56 S CA -0.475 57.795 58.200 0.117 0.000 0.858 56 S CB 1.011 64.144 63.200 -0.112 0.000 1.114 56 S HN 0.678 nan 8.310 nan 0.000 0.468 57 N N 1.632 120.278 118.700 -0.090 0.000 2.280 57 N HA 0.142 4.883 4.740 0.001 0.000 0.192 57 N C -0.730 174.633 175.510 -0.245 0.000 1.109 57 N CA 0.264 53.185 53.050 -0.216 0.000 0.855 57 N CB 0.032 38.315 38.487 -0.341 0.000 0.974 57 N HN 0.574 nan 8.380 nan 0.000 0.482 58 H N 0.278 119.381 119.070 0.055 0.000 2.511 58 H HA 0.122 4.678 4.556 0.001 0.000 0.328 58 H C 0.838 176.081 175.328 -0.142 0.000 1.044 58 H CA -0.275 55.760 56.048 -0.022 0.000 1.212 58 H CB 2.263 31.944 29.762 -0.135 0.000 1.428 58 H HN 0.175 nan 8.280 nan 0.000 0.483 59 E N 3.268 123.323 120.200 -0.241 0.000 2.058 59 E HA -0.150 4.201 4.350 0.001 0.000 0.194 59 E C 1.981 178.369 176.600 -0.353 0.000 0.997 59 E CA 1.390 57.426 56.400 -0.606 0.000 0.801 59 E CB -0.106 29.075 29.700 -0.864 0.000 0.746 59 E HN 0.895 nan 8.360 nan 0.000 0.450 60 G N 0.648 109.292 108.800 -0.260 0.000 2.422 60 G HA2 -0.323 3.637 3.960 0.001 0.000 0.218 60 G HA3 -0.323 3.637 3.960 0.001 0.000 0.218 60 G C 1.424 176.137 174.900 -0.310 0.000 1.146 60 G CA 0.879 45.834 45.100 -0.241 0.000 0.769 60 G HN 0.420 nan 8.290 nan 0.000 0.547 61 E N 0.010 119.997 120.200 -0.356 0.000 2.072 61 E HA -0.053 4.297 4.350 0.001 0.000 0.191 61 E C 2.485 178.586 176.600 -0.832 0.000 0.985 61 E CA 0.461 56.476 56.400 -0.641 0.000 0.801 61 E CB -0.199 29.078 29.700 -0.705 0.000 0.750 61 E HN 0.454 nan 8.360 nan 0.000 0.452 62 L N 0.253 121.148 121.223 -0.547 0.000 2.012 62 L HA -0.209 4.131 4.340 0.001 0.000 0.210 62 L C 2.556 179.281 176.870 -0.241 0.000 1.073 62 L CA 0.896 55.554 54.840 -0.303 0.000 0.748 62 L CB -0.498 41.479 42.059 -0.136 0.000 0.891 62 L HN 0.108 nan 8.230 nan 0.000 0.431 63 V N -0.052 119.679 119.914 -0.305 0.000 2.252 63 V HA -0.353 3.767 4.120 0.001 0.000 0.249 63 V C 2.221 177.996 176.094 -0.532 0.000 1.056 63 V CA 2.159 64.229 62.300 -0.384 0.000 1.022 63 V CB -0.563 31.048 31.823 -0.353 0.000 0.641 63 V HN 0.464 nan 8.190 nan 0.000 0.445 64 D N -1.130 119.028 120.400 -0.403 0.000 2.133 64 D HA -0.205 4.436 4.640 0.001 0.000 0.195 64 D C 1.926 178.229 176.300 0.005 0.000 0.997 64 D CA 1.396 55.260 54.000 -0.227 0.000 0.840 64 D CB -0.285 40.414 40.800 -0.168 0.000 0.947 64 D HN 0.550 nan 8.370 nan 0.000 0.452 65 W N 0.970 122.187 121.300 -0.138 0.000 2.402 65 W HA 0.066 4.728 4.660 0.003 0.000 0.286 65 W C 2.373 178.814 176.519 -0.129 0.000 1.221 65 W CA -0.134 57.144 57.345 -0.112 0.000 1.257 65 W CB -1.028 28.368 29.460 -0.106 0.000 1.120 65 W HN 0.032 nan 8.180 nan 0.000 0.551 66 I N -0.962 119.643 120.570 0.059 0.000 2.252 66 I HA -0.310 3.860 4.170 0.001 0.000 0.245 66 I C 2.257 178.434 176.117 0.100 0.000 1.102 66 I CA 1.492 62.803 61.300 0.019 0.000 1.385 66 I CB -0.631 37.350 38.000 -0.032 0.000 1.064 66 I HN 0.031 nan 8.210 nan 0.000 0.414 67 H N -0.275 118.822 119.070 0.046 0.000 2.389 67 H HA -0.191 4.365 4.556 -0.000 0.000 0.299 67 H C 2.197 177.560 175.328 0.058 0.000 1.081 67 H CA 1.180 57.252 56.048 0.041 0.000 1.345 67 H CB 0.124 29.907 29.762 0.034 0.000 1.393 67 H HN 0.383 nan 8.280 nan 0.000 0.520 68 E N 1.118 121.437 120.200 0.198 0.000 2.051 68 E HA -0.180 4.171 4.350 0.001 0.000 0.192 68 E C 2.454 179.140 176.600 0.142 0.000 0.991 68 E CA 0.845 57.339 56.400 0.156 0.000 0.799 68 E CB -0.062 29.725 29.700 0.145 0.000 0.748 68 E HN 0.439 nan 8.360 nan 0.000 0.449 69 A N 1.757 124.589 122.820 0.021 0.000 1.940 69 A HA -0.239 4.081 4.320 0.001 0.000 0.219 69 A C 2.210 179.875 177.584 0.135 0.000 1.176 69 A CA 1.717 53.746 52.037 -0.013 0.000 0.631 69 A CB -0.716 18.184 19.000 -0.166 0.000 0.814 69 A HN 0.319 nan 8.150 nan 0.000 0.446 70 R N -0.361 120.203 120.500 0.108 0.000 2.119 70 R HA -0.151 4.189 4.340 0.001 0.000 0.246 70 R C 1.705 178.061 176.300 0.094 0.000 1.146 70 R CA 2.057 58.215 56.100 0.095 0.000 0.962 70 R CB -0.344 30.013 30.300 0.095 0.000 0.863 70 R HN 0.540 nan 8.270 nan 0.000 0.442 71 L N -0.521 120.768 121.223 0.110 0.000 2.354 71 L HA 0.071 4.411 4.340 0.001 0.000 0.212 71 L C 1.235 178.160 176.870 0.093 0.000 1.091 71 L CA 0.482 55.375 54.840 0.088 0.000 0.828 71 L CB -0.018 42.088 42.059 0.079 0.000 0.973 71 L HN 0.222 nan 8.230 nan 0.000 0.461 72 N N -1.974 116.826 118.700 0.168 0.000 2.159 72 N HA 0.115 4.856 4.740 0.001 0.000 0.217 72 N C -0.320 175.147 175.510 -0.072 0.000 1.223 72 N CA 0.084 53.177 53.050 0.071 0.000 0.896 72 N CB 0.907 39.447 38.487 0.088 0.000 1.064 72 N HN 0.281 nan 8.380 nan 0.000 0.518 73 H N -1.004 118.075 119.070 0.015 0.000 2.834 73 H HA 0.256 4.812 4.556 0.000 0.000 0.369 73 H C 0.994 176.331 175.328 0.014 0.000 1.174 73 H CA -0.974 55.081 56.048 0.012 0.000 1.165 73 H CB 1.314 31.082 29.762 0.009 0.000 1.820 73 H HN 0.049 nan 8.280 nan 0.000 0.558 74 C N -0.675 118.696 119.300 0.118 0.000 2.696 74 C HA 0.729 5.189 4.460 0.001 0.000 0.264 74 C C 0.952 175.983 174.990 0.068 0.000 1.288 74 C CA 0.385 59.445 59.018 0.070 0.000 1.717 74 C CB -1.159 26.605 27.740 0.041 0.000 1.893 74 C HN 0.924 nan 8.230 nan 0.000 0.577 75 G N -0.129 108.725 108.800 0.090 0.000 2.338 75 G HA2 0.499 4.459 3.960 0.001 0.000 0.295 75 G HA3 0.499 4.459 3.960 0.001 0.000 0.295 75 G C -1.905 173.026 174.900 0.051 0.000 1.461 75 G CA -0.708 44.427 45.100 0.058 0.000 0.817 75 G HN 0.248 nan 8.290 nan 0.000 0.556 76 I N 0.468 121.052 120.570 0.024 0.000 2.466 76 I HA 0.446 4.616 4.170 0.001 0.000 0.289 76 I C -0.416 175.699 176.117 -0.003 0.000 1.026 76 I CA -1.104 60.197 61.300 0.001 0.000 1.078 76 I CB 2.259 40.253 38.000 -0.010 0.000 1.249 76 I HN 0.229 nan 8.210 nan 0.000 0.429 77 V N 7.425 127.338 119.914 -0.002 0.000 2.347 77 V HA 0.454 4.574 4.120 0.001 0.000 0.280 77 V C -0.217 175.850 176.094 -0.045 0.000 1.021 77 V CA -0.492 61.800 62.300 -0.014 0.000 0.847 77 V CB 1.850 33.694 31.823 0.034 0.000 0.990 77 V HN 0.525 nan 8.190 nan 0.000 0.444 78 I N 4.826 125.344 120.570 -0.088 0.000 2.466 78 I HA 0.517 4.687 4.170 0.001 0.000 0.289 78 I C -0.690 175.322 176.117 -0.176 0.000 1.026 78 I CA -0.474 60.770 61.300 -0.095 0.000 1.078 78 I CB 1.724 39.690 38.000 -0.057 0.000 1.249 78 I HN 0.590 nan 8.210 nan 0.000 0.429 79 N N 9.449 128.060 118.700 -0.148 0.000 2.609 79 N HA 0.416 5.156 4.740 0.001 0.000 0.234 79 N C -2.220 173.245 175.510 -0.076 0.000 1.001 79 N CA -2.472 50.460 53.050 -0.195 0.000 0.926 79 N CB 1.394 39.818 38.487 -0.105 0.000 1.130 79 N HN 0.328 nan 8.380 nan 0.000 0.510 80 P HA 0.089 nan 4.420 nan 0.000 0.237 80 P C 0.540 177.850 177.300 0.017 0.000 1.178 80 P CA 0.486 63.595 63.100 0.015 0.000 0.766 80 P CB 0.112 31.831 31.700 0.032 0.000 0.876 81 A N 0.880 123.711 122.820 0.019 0.000 5.578 81 A HA -0.304 4.016 4.320 0.001 0.000 0.312 81 A C 2.037 179.606 177.584 -0.025 0.000 1.861 81 A CA 1.903 53.954 52.037 0.022 0.000 0.719 81 A CB -2.140 16.831 19.000 -0.049 0.000 1.323 81 A HN 0.304 nan 8.150 nan 0.000 0.387 82 A N -2.450 120.322 122.820 -0.080 0.000 1.986 82 A HA -0.031 4.289 4.320 0.001 0.000 0.220 82 A C 1.854 179.428 177.584 -0.018 0.000 1.171 82 A CA 2.385 54.413 52.037 -0.015 0.000 0.640 82 A CB -0.872 18.055 19.000 -0.121 0.000 0.811 82 A HN 0.995 nan 8.150 nan 0.000 0.451 83 Y N 0.376 120.679 120.300 0.004 0.000 2.421 83 Y HA -0.171 4.378 4.550 -0.000 0.000 0.292 83 Y C 2.847 178.732 175.900 -0.026 0.000 1.136 83 Y CA 0.461 58.559 58.100 -0.004 0.000 1.255 83 Y CB -0.162 38.285 38.460 -0.023 0.000 0.991 83 Y HN 0.315 nan 8.280 nan 0.000 0.552 84 S N -0.642 115.041 115.700 -0.028 0.000 2.374 84 S HA -0.223 4.247 4.470 0.001 0.000 0.227 84 S C 1.355 175.868 174.600 -0.144 0.000 1.037 84 S CA 1.541 59.642 58.200 -0.164 0.000 1.024 84 S CB -0.376 62.588 63.200 -0.394 0.000 0.861 84 S HN 0.585 nan 8.310 nan 0.000 0.456 85 H N 0.277 119.485 119.070 0.230 0.000 2.544 85 H HA 0.156 4.713 4.556 0.001 0.000 0.269 85 H C 2.235 177.802 175.328 0.398 0.000 0.970 85 H CA 1.583 57.781 56.048 0.249 0.000 1.219 85 H CB -0.232 29.666 29.762 0.226 0.000 1.421 85 H HN 0.637 nan 8.280 nan 0.000 0.555 86 T N -3.437 111.389 114.554 0.452 0.000 2.964 86 T HA 0.097 4.448 4.350 0.001 0.000 0.250 86 T C 1.072 175.885 174.700 0.189 0.000 0.982 86 T CA -0.145 62.178 62.100 0.372 0.000 0.959 86 T CB -0.047 68.982 68.868 0.269 0.000 1.141 86 T HN 0.031 nan 8.240 nan 0.000 0.494 87 S N 1.724 117.510 115.700 0.143 0.000 2.642 87 S HA 0.413 4.883 4.470 0.001 0.000 0.309 87 S C 1.197 175.646 174.600 -0.250 0.000 1.125 87 S CA -0.581 57.570 58.200 -0.082 0.000 1.055 87 S CB 0.093 63.245 63.200 -0.081 0.000 1.157 87 S HN 0.280 nan 8.310 nan 0.000 0.513 88 V N 5.212 124.844 119.914 -0.470 0.000 2.515 88 V HA -0.142 3.979 4.120 0.001 0.000 0.250 88 V C 2.672 178.638 176.094 -0.213 0.000 1.058 88 V CA 2.079 64.105 62.300 -0.456 0.000 1.064 88 V CB -1.109 30.450 31.823 -0.441 0.000 0.675 88 V HN 0.885 nan 8.190 nan 0.000 0.461 89 A N -0.111 122.598 122.820 -0.186 0.000 1.933 89 A HA -0.147 4.174 4.320 0.001 0.000 0.218 89 A C 2.178 179.691 177.584 -0.119 0.000 1.175 89 A CA 1.728 53.682 52.037 -0.139 0.000 0.628 89 A CB -0.451 18.453 19.000 -0.160 0.000 0.814 89 A HN 0.513 nan 8.150 nan 0.000 0.444 90 I N -0.880 119.616 120.570 -0.124 0.000 2.286 90 I HA -0.170 4.000 4.170 0.001 0.000 0.245 90 I C 2.377 178.473 176.117 -0.034 0.000 1.104 90 I CA 0.894 62.142 61.300 -0.086 0.000 1.397 90 I CB -0.174 37.784 38.000 -0.070 0.000 1.072 90 I HN 0.425 nan 8.210 nan 0.000 0.417 91 L N 0.820 122.029 121.223 -0.022 0.000 2.012 91 L HA -0.251 4.089 4.340 0.001 0.000 0.210 91 L C 1.884 178.761 176.870 0.012 0.000 1.073 91 L CA 2.087 56.937 54.840 0.018 0.000 0.748 91 L CB -0.810 41.281 42.059 0.054 0.000 0.891 91 L HN 0.163 nan 8.230 nan 0.000 0.431 92 D N -0.179 120.215 120.400 -0.010 0.000 2.178 92 D HA -0.089 4.552 4.640 0.001 0.000 0.202 92 D C 2.193 178.518 176.300 0.041 0.000 0.974 92 D CA 1.317 55.323 54.000 0.010 0.000 0.841 92 D CB -0.079 40.717 40.800 -0.006 0.000 0.953 92 D HN 0.540 nan 8.370 nan 0.000 0.478 93 A N 0.679 123.522 122.820 0.038 0.000 1.877 93 A HA -0.119 4.201 4.320 0.001 0.000 0.216 93 A C 2.356 179.989 177.584 0.083 0.000 1.186 93 A CA 0.868 52.960 52.037 0.091 0.000 0.620 93 A CB -0.788 18.187 19.000 -0.041 0.000 0.822 93 A HN 0.214 nan 8.150 nan 0.000 0.443 94 L N -0.147 121.100 121.223 0.040 0.000 2.131 94 L HA -0.197 4.144 4.340 0.001 0.000 0.210 94 L C 2.053 178.949 176.870 0.044 0.000 1.092 94 L CA 1.061 55.925 54.840 0.040 0.000 0.759 94 L CB -0.661 41.414 42.059 0.026 0.000 0.903 94 L HN 0.349 nan 8.230 nan 0.000 0.435 95 N N -0.370 118.355 118.700 0.042 0.000 2.364 95 N HA -0.140 4.600 4.740 0.001 0.000 0.183 95 N C 1.918 177.450 175.510 0.036 0.000 1.022 95 N CA 1.750 54.822 53.050 0.037 0.000 0.883 95 N CB -0.340 38.167 38.487 0.034 0.000 0.965 95 N HN 0.453 nan 8.380 nan 0.000 0.438 96 T N -2.897 111.685 114.554 0.046 0.000 3.085 96 T HA -0.002 4.348 4.350 0.001 0.000 0.263 96 T C 1.228 175.950 174.700 0.036 0.000 1.127 96 T CA 0.221 62.341 62.100 0.034 0.000 1.103 96 T CB -0.650 68.234 68.868 0.028 0.000 0.921 96 T HN 0.088 nan 8.240 nan 0.000 0.510 97 C N 3.585 122.913 119.300 0.046 0.000 2.874 97 C HA 0.284 4.745 4.460 0.001 0.000 0.523 97 C C 0.327 175.336 174.990 0.032 0.000 1.234 97 C CA -1.658 57.386 59.018 0.044 0.000 1.485 97 C CB -2.157 25.612 27.740 0.049 0.000 1.916 97 C HN 0.491 nan 8.230 nan 0.000 0.630 98 D N 1.189 121.604 120.400 0.025 0.000 2.531 98 D HA 0.215 4.856 4.640 0.001 0.000 0.239 98 D C 1.341 177.654 176.300 0.021 0.000 1.144 98 D CA 1.833 55.845 54.000 0.020 0.000 0.869 98 D CB 0.642 41.451 40.800 0.015 0.000 1.160 98 D HN 0.747 nan 8.370 nan 0.000 0.484 99 G N 1.904 110.716 108.800 0.020 0.000 2.212 99 G HA2 -0.310 3.650 3.960 0.001 0.000 0.266 99 G HA3 -0.310 3.650 3.960 0.001 0.000 0.266 99 G C 0.280 175.192 174.900 0.021 0.000 0.978 99 G CA 0.204 45.315 45.100 0.019 0.000 0.632 99 G HN 0.487 nan 8.290 nan 0.000 0.537 100 L N 2.716 123.954 121.223 0.026 0.000 2.305 100 L HA 0.654 4.994 4.340 0.001 0.000 0.281 100 L C -1.860 175.025 176.870 0.025 0.000 1.085 100 L CA -2.230 52.627 54.840 0.030 0.000 0.813 100 L CB 0.669 42.751 42.059 0.039 0.000 1.157 100 L HN -0.074 nan 8.230 nan 0.000 0.436 101 P HA 0.179 nan 4.420 nan 0.000 0.271 101 P C -1.315 175.994 177.300 0.016 0.000 1.220 101 P CA -0.040 63.069 63.100 0.016 0.000 0.768 101 P CB 0.913 32.621 31.700 0.012 0.000 0.848 102 V N 4.599 124.520 119.914 0.011 0.000 2.638 102 V HA 0.384 4.505 4.120 0.001 0.000 0.306 102 V C -0.153 175.939 176.094 -0.003 0.000 1.052 102 V CA -0.662 61.641 62.300 0.005 0.000 0.885 102 V CB 2.496 34.324 31.823 0.007 0.000 0.999 102 V HN 0.209 nan 8.190 nan 0.000 0.424 103 V N 3.664 123.570 119.914 -0.013 0.000 2.531 103 V HA 0.461 4.581 4.120 0.001 0.000 0.301 103 V C -0.199 175.857 176.094 -0.064 0.000 1.034 103 V CA -0.637 61.648 62.300 -0.024 0.000 0.865 103 V CB 1.927 33.743 31.823 -0.011 0.000 0.995 103 V HN 0.964 nan 8.190 nan 0.000 0.424 104 E N 3.601 123.754 120.200 -0.079 0.000 2.197 104 E HA 0.631 4.981 4.350 0.001 0.000 0.281 104 E C -1.598 174.858 176.600 -0.240 0.000 0.995 104 E CA -0.386 55.920 56.400 -0.157 0.000 0.808 104 E CB 1.816 31.452 29.700 -0.106 0.000 1.093 104 E HN 0.480 nan 8.360 nan 0.000 0.394 105 V N 5.435 125.099 119.914 -0.417 0.000 2.588 105 V HA 0.296 4.416 4.120 0.001 0.000 0.304 105 V C -0.804 174.901 176.094 -0.648 0.000 1.042 105 V CA -0.824 61.195 62.300 -0.468 0.000 0.877 105 V CB 1.728 33.163 31.823 -0.647 0.000 0.996 105 V HN 0.702 nan 8.190 nan 0.000 0.425 106 H N 4.923 123.933 119.070 -0.100 0.000 2.589 106 H HA 0.478 5.035 4.556 0.001 0.000 0.335 106 H C 0.797 176.132 175.328 0.010 0.000 1.019 106 H CA -0.509 55.524 56.048 -0.024 0.000 1.213 106 H CB 2.392 32.154 29.762 -0.001 0.000 1.472 106 H HN 0.505 nan 8.280 nan 0.000 0.508 107 I N 1.408 122.090 120.570 0.188 0.000 2.179 107 I HA -0.214 3.956 4.170 0.001 0.000 0.242 107 I C 1.376 177.563 176.117 0.117 0.000 1.088 107 I CA 1.115 62.533 61.300 0.198 0.000 1.357 107 I CB 0.029 38.241 38.000 0.353 0.000 1.051 107 I HN 0.411 nan 8.210 nan 0.000 0.409 108 S N 1.003 116.755 115.700 0.086 0.000 2.632 108 S HA 0.144 4.615 4.470 0.001 0.000 0.271 108 S C 0.113 174.706 174.600 -0.012 0.000 1.260 108 S CA -0.750 57.418 58.200 -0.055 0.000 1.010 108 S CB 1.217 64.294 63.200 -0.205 0.000 0.965 108 S HN 0.226 nan 8.310 nan 0.000 0.534 109 N N 1.646 120.320 118.700 -0.044 0.000 2.555 109 N HA 0.124 4.864 4.740 0.001 0.000 0.244 109 N C 1.115 176.550 175.510 -0.126 0.000 1.114 109 N CA -0.805 52.224 53.050 -0.034 0.000 0.963 109 N CB -0.435 38.058 38.487 0.009 0.000 1.276 109 N HN 0.774 nan 8.380 nan 0.000 0.510 110 I N 0.270 120.687 120.570 -0.254 0.000 2.454 110 I HA -0.192 3.978 4.170 0.001 0.000 0.254 110 I C 1.087 176.993 176.117 -0.352 0.000 1.156 110 I CA 1.067 62.166 61.300 -0.334 0.000 1.433 110 I CB -0.346 37.383 38.000 -0.451 0.000 1.082 110 I HN 0.356 nan 8.210 nan 0.000 0.432 111 H N 1.497 120.483 119.070 -0.139 0.000 2.521 111 H HA -0.027 4.530 4.556 0.001 0.000 0.286 111 H C 1.476 176.645 175.328 -0.265 0.000 1.034 111 H CA 1.198 57.065 56.048 -0.302 0.000 1.278 111 H CB -0.150 29.471 29.762 -0.235 0.000 1.386 111 H HN 0.655 nan 8.280 nan 0.000 0.567 112 Q N 0.193 119.962 119.800 -0.052 0.000 2.319 112 Q HA 0.128 4.469 4.340 0.001 0.000 0.202 112 Q C 0.755 176.747 176.000 -0.013 0.000 0.896 112 Q CA -0.055 55.731 55.803 -0.028 0.000 0.942 112 Q CB 0.922 29.641 28.738 -0.032 0.000 1.083 112 Q HN 0.344 nan 8.270 nan 0.000 0.510 113 R N 0.341 120.835 120.500 -0.010 0.000 2.751 113 R HA 0.268 4.608 4.340 0.001 0.000 0.217 113 R C -0.270 175.948 176.300 -0.137 0.000 1.436 113 R CA -0.838 55.207 56.100 -0.093 0.000 1.006 113 R CB 0.406 30.604 30.300 -0.171 0.000 2.065 113 R HN -0.022 nan 8.270 nan 0.000 0.525 114 E N 1.519 121.479 120.200 -0.401 0.000 2.437 114 E HA -0.021 4.329 4.350 0.001 0.000 0.263 114 E C -1.870 174.217 176.600 -0.854 0.000 1.030 114 E CA -0.831 55.214 56.400 -0.592 0.000 0.934 114 E CB 0.136 29.270 29.700 -0.943 0.000 0.943 114 E HN 0.250 nan 8.360 nan 0.000 0.444 115 P HA -0.173 nan 4.420 nan 0.000 0.218 115 P C 0.726 177.606 177.300 -0.699 0.000 1.148 115 P CA 1.034 63.481 63.100 -1.088 0.000 0.822 115 P CB -0.039 31.396 31.700 -0.441 0.000 0.784 116 F N -0.782 118.945 119.950 -0.371 0.000 2.451 116 F HA 0.021 4.548 4.527 0.000 0.000 0.299 116 F C 1.599 177.147 175.800 -0.420 0.000 1.101 116 F CA 0.641 58.479 58.000 -0.270 0.000 1.436 116 F CB -1.247 37.648 39.000 -0.175 0.000 1.074 116 F HN -0.209 nan 8.300 nan 0.000 0.553 117 R N -0.400 119.624 120.500 -0.794 0.000 2.300 117 R HA 0.103 4.443 4.340 0.001 0.000 0.199 117 R C 1.428 177.537 176.300 -0.319 0.000 0.920 117 R CA 0.477 56.031 56.100 -0.910 0.000 1.046 117 R CB -0.615 29.250 30.300 -0.724 0.000 0.984 117 R HN 0.533 nan 8.270 nan 0.000 0.493 118 H N -0.885 118.037 119.070 -0.246 0.000 2.462 118 H HA -0.035 4.521 4.556 0.000 0.000 0.292 118 H C 0.681 176.027 175.328 0.031 0.000 1.049 118 H CA 0.355 56.346 56.048 -0.095 0.000 1.334 118 H CB 0.211 29.969 29.762 -0.007 0.000 1.404 118 H HN 0.128 nan 8.280 nan 0.000 0.544 119 H N 0.733 119.863 119.070 0.101 0.000 2.473 119 H HA 0.271 4.827 4.556 0.001 0.000 0.327 119 H C -0.891 174.517 175.328 0.134 0.000 1.105 119 H CA -0.264 55.823 56.048 0.065 0.000 1.280 119 H CB 1.697 31.436 29.762 -0.039 0.000 1.450 119 H HN 0.050 nan 8.280 nan 0.000 0.492 120 S N 4.364 119.725 115.700 -0.565 0.000 2.519 120 S HA 0.185 4.656 4.470 0.001 0.000 0.309 120 S C 0.232 174.446 174.600 -0.642 0.000 1.100 120 S CA -0.660 57.283 58.200 -0.428 0.000 1.059 120 S CB 0.542 63.673 63.200 -0.114 0.000 1.008 120 S HN 0.634 nan 8.310 nan 0.000 0.478 121 Y N 3.207 123.329 120.300 -0.296 0.000 2.274 121 Y HA -0.099 4.451 4.550 0.001 0.000 0.290 121 Y C 2.345 178.218 175.900 -0.044 0.000 1.145 121 Y CA 1.232 59.286 58.100 -0.076 0.000 1.203 121 Y CB -0.122 38.377 38.460 0.066 0.000 0.984 121 Y HN 0.586 nan 8.280 nan 0.000 0.533 122 V N -1.162 118.811 119.914 0.098 0.000 2.490 122 V HA -0.276 3.844 4.120 0.001 0.000 0.250 122 V C 2.107 178.224 176.094 0.040 0.000 1.061 122 V CA 1.996 64.334 62.300 0.062 0.000 1.064 122 V CB -0.668 31.178 31.823 0.038 0.000 0.670 122 V HN 0.346 nan 8.190 nan 0.000 0.461 123 S N -0.739 114.972 115.700 0.018 0.000 2.419 123 S HA -0.272 4.198 4.470 0.001 0.000 0.233 123 S C 1.931 176.550 174.600 0.033 0.000 1.016 123 S CA 1.257 59.470 58.200 0.023 0.000 0.974 123 S CB -0.289 62.918 63.200 0.013 0.000 0.786 123 S HN 0.659 nan 8.310 nan 0.000 0.492 124 Q N -0.075 119.753 119.800 0.046 0.000 2.224 124 Q HA -0.056 4.284 4.340 0.001 0.000 0.203 124 Q C 2.251 178.286 176.000 0.058 0.000 0.970 124 Q CA 1.052 56.896 55.803 0.068 0.000 0.865 124 Q CB 0.074 28.881 28.738 0.115 0.000 0.922 124 Q HN 0.255 nan 8.270 nan 0.000 0.445 125 R N -0.264 120.267 120.500 0.052 0.000 2.257 125 R HA 0.254 4.594 4.340 0.001 0.000 0.195 125 R C -0.201 176.117 176.300 0.029 0.000 0.921 125 R CA 0.657 56.782 56.100 0.041 0.000 1.069 125 R CB -0.025 30.300 30.300 0.042 0.000 1.115 125 R HN 0.050 nan 8.270 nan 0.000 0.571 126 A N 1.525 124.360 122.820 0.025 0.000 2.531 126 A HA 0.030 4.350 4.320 0.001 0.000 0.236 126 A C 0.237 177.831 177.584 0.016 0.000 1.062 126 A CA 0.405 52.451 52.037 0.015 0.000 0.760 126 A CB 0.092 19.096 19.000 0.007 0.000 0.995 126 A HN 0.488 nan 8.150 nan 0.000 0.501 127 D N 1.761 122.167 120.400 0.011 0.000 2.097 127 D HA -0.007 4.633 4.640 0.001 0.000 0.197 127 D C 1.040 177.346 176.300 0.010 0.000 0.984 127 D CA 2.005 56.011 54.000 0.010 0.000 0.826 127 D CB 0.035 40.840 40.800 0.008 0.000 0.973 127 D HN 0.683 nan 8.370 nan 0.000 0.460 128 G N -0.416 108.389 108.800 0.008 0.000 2.519 128 G HA2 0.516 4.477 3.960 0.001 0.000 0.307 128 G HA3 0.516 4.477 3.960 0.001 0.000 0.307 128 G C -1.280 173.628 174.900 0.013 0.000 1.266 128 G CA -0.356 44.750 45.100 0.010 0.000 0.970 128 G HN -0.030 nan 8.290 nan 0.000 0.481 129 V N 0.912 120.842 119.914 0.028 0.000 2.569 129 V HA 0.482 4.603 4.120 0.001 0.000 0.301 129 V C -0.557 175.578 176.094 0.068 0.000 1.044 129 V CA -0.693 61.635 62.300 0.046 0.000 0.874 129 V CB 1.695 33.570 31.823 0.086 0.000 1.002 129 V HN 0.596 nan 8.190 nan 0.000 0.424 130 V N 3.843 123.794 119.914 0.061 0.000 2.409 130 V HA 0.897 5.018 4.120 0.001 0.000 0.291 130 V C 0.227 176.391 176.094 0.118 0.000 1.020 130 V CA -0.310 62.049 62.300 0.098 0.000 0.848 130 V CB 1.601 33.491 31.823 0.113 0.000 0.990 130 V HN 1.029 nan 8.190 nan 0.000 0.430 131 A N 3.181 126.095 122.820 0.158 0.000 2.414 131 A HA 0.806 5.126 4.320 0.001 0.000 0.306 131 A C 0.841 178.505 177.584 0.132 0.000 1.054 131 A CA 0.016 52.157 52.037 0.173 0.000 0.724 131 A CB 1.595 20.709 19.000 0.191 0.000 1.267 131 A HN 1.982 nan 8.150 nan 0.000 0.418 132 G N -0.266 108.597 108.800 0.104 0.000 2.162 132 G HA2 -0.267 3.694 3.960 0.001 0.000 0.260 132 G HA3 -0.267 3.694 3.960 0.001 0.000 0.260 132 G C 0.689 175.637 174.900 0.080 0.000 0.976 132 G CA 0.522 45.666 45.100 0.073 0.000 0.655 132 G HN 1.246 nan 8.290 nan 0.000 0.533 133 C N 1.510 120.870 119.300 0.100 0.000 2.525 133 C HA 0.606 5.067 4.460 0.001 0.000 0.313 133 C C 2.011 177.024 174.990 0.039 0.000 1.311 133 C CA 0.280 59.360 59.018 0.103 0.000 1.725 133 C CB -1.541 26.322 27.740 0.205 0.000 1.926 133 C HN 1.886 nan 8.230 nan 0.000 0.595 134 G N 1.306 110.139 108.800 0.054 0.000 2.641 134 G HA2 -0.255 3.705 3.960 0.001 0.000 0.254 134 G HA3 -0.255 3.705 3.960 0.001 0.000 0.254 134 G C 0.774 175.733 174.900 0.099 0.000 1.315 134 G CA 0.426 45.567 45.100 0.067 0.000 0.907 134 G HN 1.015 nan 8.290 nan 0.000 0.572 135 V N -1.936 118.051 119.914 0.123 0.000 2.913 135 V HA -0.045 4.075 4.120 0.001 0.000 0.260 135 V C 2.424 178.589 176.094 0.117 0.000 1.098 135 V CA 2.903 65.326 62.300 0.204 0.000 1.121 135 V CB -0.542 31.340 31.823 0.097 0.000 0.714 135 V HN 0.862 nan 8.190 nan 0.000 0.487 136 Q N 1.301 121.062 119.800 -0.064 0.000 2.226 136 Q HA -0.079 4.261 4.340 0.001 0.000 0.204 136 Q C 2.166 177.824 176.000 -0.569 0.000 0.975 136 Q CA 1.694 57.311 55.803 -0.310 0.000 0.866 136 Q CB -0.577 27.927 28.738 -0.390 0.000 0.915 136 Q HN 0.730 nan 8.270 nan 0.000 0.440 137 G N -0.385 108.237 108.800 -0.297 0.000 2.450 137 G HA2 -0.269 3.691 3.960 0.001 0.000 0.220 137 G HA3 -0.269 3.691 3.960 0.001 0.000 0.220 137 G C 0.742 175.575 174.900 -0.111 0.000 1.130 137 G CA 0.808 45.793 45.100 -0.191 0.000 0.760 137 G HN 0.416 nan 8.290 nan 0.000 0.557 138 Y N 0.284 120.534 120.300 -0.084 0.000 2.242 138 Y HA -0.046 4.504 4.550 0.001 0.000 0.291 138 Y C 2.963 178.859 175.900 -0.007 0.000 1.137 138 Y CA 0.712 58.806 58.100 -0.010 0.000 1.181 138 Y CB -0.360 38.122 38.460 0.038 0.000 0.989 138 Y HN 0.057 nan 8.280 nan 0.000 0.527 139 V N -0.341 119.615 119.914 0.070 0.000 2.295 139 V HA -0.315 3.805 4.120 0.001 0.000 0.246 139 V C 2.081 178.271 176.094 0.161 0.000 1.049 139 V CA 1.820 64.152 62.300 0.054 0.000 1.024 139 V CB -0.890 30.906 31.823 -0.046 0.000 0.648 139 V HN 0.397 nan 8.190 nan 0.000 0.447 140 F N 0.911 120.904 119.950 0.072 0.000 2.126 140 F HA -0.160 4.367 4.527 0.001 0.000 0.299 140 F C 2.538 178.350 175.800 0.019 0.000 1.096 140 F CA 0.923 58.947 58.000 0.039 0.000 1.255 140 F CB -0.927 38.089 39.000 0.026 0.000 0.997 140 F HN 0.305 nan 8.300 nan 0.000 0.479 141 G N 0.413 109.327 108.800 0.191 0.000 2.459 141 G HA2 -0.243 3.718 3.960 0.001 0.000 0.217 141 G HA3 -0.243 3.718 3.960 0.001 0.000 0.217 141 G C 1.675 176.623 174.900 0.081 0.000 1.183 141 G CA 1.203 46.358 45.100 0.092 0.000 0.776 141 G HN 0.216 nan 8.290 nan 0.000 0.552 142 V N 0.847 120.824 119.914 0.106 0.000 2.332 142 V HA -0.206 3.914 4.120 0.001 0.000 0.248 142 V C 2.705 178.807 176.094 0.013 0.000 1.055 142 V CA 2.342 64.688 62.300 0.076 0.000 1.038 142 V CB -0.555 31.335 31.823 0.113 0.000 0.651 142 V HN 0.500 nan 8.190 nan 0.000 0.450 143 E N -0.292 119.938 120.200 0.049 0.000 2.110 143 E HA -0.269 4.082 4.350 0.001 0.000 0.193 143 E C 2.395 178.960 176.600 -0.059 0.000 0.988 143 E CA 1.231 57.618 56.400 -0.022 0.000 0.804 143 E CB -0.159 29.607 29.700 0.110 0.000 0.745 143 E HN 0.331 nan 8.360 nan 0.000 0.458 144 R N 1.002 121.501 120.500 -0.001 0.000 2.090 144 R HA -0.082 4.258 4.340 0.001 0.000 0.228 144 R C 2.033 178.316 176.300 -0.028 0.000 1.110 144 R CA 0.975 57.067 56.100 -0.013 0.000 0.973 144 R CB -0.326 29.980 30.300 0.010 0.000 0.869 144 R HN 0.099 nan 8.270 nan 0.000 0.440 145 I N 0.783 121.339 120.570 -0.023 0.000 2.208 145 I HA -0.195 3.975 4.170 0.001 0.000 0.245 145 I C 2.195 178.279 176.117 -0.056 0.000 1.097 145 I CA 1.634 62.921 61.300 -0.022 0.000 1.363 145 I CB -1.543 36.457 38.000 0.000 0.000 1.051 145 I HN 0.270 nan 8.210 nan 0.000 0.413 146 A N 0.916 123.660 122.820 -0.128 0.000 1.877 146 A HA -0.129 4.192 4.320 0.001 0.000 0.216 146 A C 2.583 180.089 177.584 -0.130 0.000 1.186 146 A CA 2.128 54.041 52.037 -0.206 0.000 0.620 146 A CB -0.832 17.808 19.000 -0.600 0.000 0.822 146 A HN 0.417 nan 8.150 nan 0.000 0.443 147 A N -0.435 122.318 122.820 -0.111 0.000 1.902 147 A HA -0.008 4.312 4.320 0.001 0.000 0.217 147 A C 2.159 179.727 177.584 -0.027 0.000 1.181 147 A CA 1.498 53.505 52.037 -0.050 0.000 0.623 147 A CB -0.557 18.421 19.000 -0.038 0.000 0.818 147 A HN 0.473 nan 8.150 nan 0.000 0.443 148 L N -1.029 120.179 121.223 -0.025 0.000 2.156 148 L HA -0.092 4.249 4.340 0.001 0.000 0.208 148 L C 2.953 179.820 176.870 -0.005 0.000 1.095 148 L CA 0.865 55.699 54.840 -0.010 0.000 0.770 148 L CB -0.414 41.642 42.059 -0.006 0.000 0.914 148 L HN 0.410 nan 8.230 nan 0.000 0.439 149 A N 0.181 122.996 122.820 -0.008 0.000 2.066 149 A HA 0.108 4.429 4.320 0.001 0.000 0.218 149 A C 1.531 179.118 177.584 0.004 0.000 1.157 149 A CA 0.919 52.957 52.037 0.001 0.000 0.670 149 A CB -0.881 18.120 19.000 0.003 0.000 0.804 149 A HN 0.360 nan 8.150 nan 0.000 0.453 150 G N 0.000 108.801 108.800 0.001 0.000 5.446 150 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 150 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 150 G CA 0.000 45.105 45.100 0.009 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925