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 2wlv_1_B DATA FIRST_RESID 1 DATA SEQUENCE PVQHVGGTYT HIPLSPRTLN AWVKLVEEKK FGAEVVPGFQ ALSEGCTPYD DATA SEQUENCE INQMLNCVGD HQAAMQIIRE IINEEAAEWD VQHPIPGPLP AGQLREPRGS DATA SEQUENCE DIAGTTSTVE EQIQWMFRPQ NPVPVGNIYR RWIQIGLQKC VRMY 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.335 177.300 0.058 0.000 1.155 1 P CA 0.000 63.135 63.100 0.058 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 2 V N 0.694 120.650 119.914 0.069 0.000 2.588 2 V HA 0.519 4.640 4.120 0.001 0.000 0.304 2 V C -0.130 175.968 176.094 0.006 0.000 1.042 2 V CA -0.559 61.772 62.300 0.053 0.000 0.877 2 V CB 1.774 33.641 31.823 0.074 0.000 0.996 2 V HN 0.662 nan 8.190 nan 0.000 0.425 3 Q N 2.872 122.664 119.800 -0.014 0.000 2.248 3 Q HA 0.600 4.941 4.340 0.001 0.000 0.263 3 Q C -0.891 175.094 176.000 -0.024 0.000 1.007 3 Q CA -0.821 54.971 55.803 -0.019 0.000 0.877 3 Q CB 2.446 31.159 28.738 -0.042 0.000 1.315 3 Q HN 0.888 nan 8.270 nan 0.000 0.454 4 H N 1.430 120.379 119.070 -0.202 0.000 2.866 4 H HA 0.394 4.950 4.556 0.001 0.000 0.287 4 H C -0.922 174.239 175.328 -0.279 0.000 1.106 4 H CA -0.641 55.164 56.048 -0.404 0.000 1.396 4 H CB 1.035 30.514 29.762 -0.471 0.000 1.469 4 H HN 0.585 nan 8.280 nan 0.000 0.500 5 V N 3.201 122.967 119.914 -0.246 0.000 3.405 5 V HA 0.174 4.294 4.120 0.001 0.000 0.211 5 V C 1.848 177.778 176.094 -0.274 0.000 1.151 5 V CA 0.642 62.797 62.300 -0.243 0.000 1.323 5 V CB -0.245 31.494 31.823 -0.139 0.000 1.357 5 V HN 0.778 nan 8.190 nan 0.000 0.506 6 G N -0.131 108.562 108.800 -0.180 0.000 3.471 6 G HA2 0.406 4.366 3.960 0.001 0.000 0.254 6 G HA3 0.406 4.366 3.960 0.001 0.000 0.254 6 G C 1.184 175.997 174.900 -0.145 0.000 1.199 6 G CA 0.577 45.591 45.100 -0.144 0.000 1.683 6 G HN 1.187 nan 8.290 nan 0.000 0.625 7 G N 0.192 108.850 108.800 -0.236 0.000 2.186 7 G HA2 -0.257 3.703 3.960 0.001 0.000 0.266 7 G HA3 -0.257 3.703 3.960 0.001 0.000 0.266 7 G C 0.591 175.456 174.900 -0.057 0.000 0.982 7 G CA 1.037 46.056 45.100 -0.134 0.000 0.670 7 G HN 1.477 nan 8.290 nan 0.000 0.533 8 T N -2.152 112.340 114.554 -0.102 0.000 2.855 8 T HA 0.641 4.991 4.350 0.001 0.000 0.281 8 T C -0.354 174.239 174.700 -0.178 0.000 1.007 8 T CA -0.957 61.093 62.100 -0.084 0.000 1.009 8 T CB 1.897 70.740 68.868 -0.041 0.000 0.983 8 T HN 0.233 nan 8.240 nan 0.000 0.455 9 Y N 2.216 122.480 120.300 -0.060 0.000 2.336 9 Y HA 0.514 5.064 4.550 0.000 0.000 0.335 9 Y C 1.413 177.244 175.900 -0.115 0.000 1.046 9 Y CA -0.233 57.745 58.100 -0.203 0.000 1.198 9 Y CB 1.110 39.300 38.460 -0.449 0.000 1.182 9 Y HN 1.024 nan 8.280 nan 0.000 0.502 10 T N -1.051 113.528 114.554 0.042 0.000 2.883 10 T HA 0.331 4.681 4.350 0.001 0.000 0.296 10 T C -1.140 173.606 174.700 0.076 0.000 1.117 10 T CA -1.016 61.113 62.100 0.048 0.000 1.006 10 T CB 1.247 70.125 68.868 0.017 0.000 1.191 10 T HN 0.624 nan 8.240 nan 0.000 0.508 11 H N 0.468 119.535 119.070 -0.005 0.000 2.732 11 H HA 0.656 5.212 4.556 0.001 0.000 0.351 11 H C -0.668 174.669 175.328 0.015 0.000 1.090 11 H CA -0.485 55.570 56.048 0.010 0.000 1.431 11 H CB 0.425 30.178 29.762 -0.016 0.000 1.447 11 H HN 0.745 nan 8.280 nan 0.000 0.582 12 I N 6.809 127.025 120.570 -0.590 0.000 2.499 12 I HA 0.388 4.559 4.170 0.001 0.000 0.288 12 I C -2.779 172.914 176.117 -0.708 0.000 1.048 12 I CA -2.697 58.301 61.300 -0.503 0.000 1.062 12 I CB 2.102 39.980 38.000 -0.205 0.000 1.238 12 I HN 0.559 nan 8.210 nan 0.000 0.426 13 P HA 0.161 nan 4.420 nan 0.000 0.272 13 P C -0.716 176.555 177.300 -0.048 0.000 1.230 13 P CA -0.182 62.852 63.100 -0.110 0.000 0.788 13 P CB 0.497 32.242 31.700 0.075 0.000 0.949 14 L N 0.982 122.221 121.223 0.027 0.000 2.559 14 L HA -0.021 4.319 4.340 0.001 0.000 0.282 14 L C 1.190 178.069 176.870 0.015 0.000 1.232 14 L CA 0.208 55.055 54.840 0.013 0.000 0.885 14 L CB -0.237 41.836 42.059 0.023 0.000 1.131 14 L HN 0.515 nan 8.230 nan 0.000 0.498 15 S N 2.929 118.631 115.700 0.005 0.000 2.573 15 S HA 0.122 4.592 4.470 0.001 0.000 0.277 15 S C -1.759 172.856 174.600 0.025 0.000 1.346 15 S CA -1.099 57.107 58.200 0.010 0.000 1.034 15 S CB 0.895 64.097 63.200 0.004 0.000 0.879 15 S HN 0.429 nan 8.310 nan 0.000 0.528 16 P HA -0.091 nan 4.420 nan 0.000 0.215 16 P C 1.510 178.832 177.300 0.036 0.000 1.153 16 P CA 1.287 64.408 63.100 0.035 0.000 0.853 16 P CB 0.039 31.757 31.700 0.029 0.000 0.788 17 R N -1.117 119.399 120.500 0.027 0.000 2.081 17 R HA -0.079 4.262 4.340 0.001 0.000 0.235 17 R C 2.195 178.517 176.300 0.037 0.000 1.131 17 R CA 1.884 58.000 56.100 0.027 0.000 0.960 17 R CB -1.286 29.024 30.300 0.017 0.000 0.856 17 R HN 0.225 nan 8.270 nan 0.000 0.436 18 T N 1.595 116.170 114.554 0.034 0.000 2.674 18 T HA -0.139 4.211 4.350 0.001 0.000 0.265 18 T C 1.721 176.471 174.700 0.082 0.000 1.039 18 T CA 1.080 63.205 62.100 0.042 0.000 1.150 18 T CB -0.246 68.633 68.868 0.017 0.000 0.864 18 T HN 0.064 nan 8.240 nan 0.000 0.427 19 L N 1.946 123.220 121.223 0.084 0.000 2.046 19 L HA -0.050 4.290 4.340 0.001 0.000 0.208 19 L C 1.959 178.920 176.870 0.152 0.000 1.077 19 L CA 1.625 56.548 54.840 0.137 0.000 0.747 19 L CB -0.760 41.362 42.059 0.105 0.000 0.896 19 L HN 0.123 nan 8.230 nan 0.000 0.432 20 N N -0.097 118.657 118.700 0.089 0.000 2.289 20 N HA -0.111 4.630 4.740 0.001 0.000 0.184 20 N C 1.819 177.360 175.510 0.052 0.000 1.016 20 N CA 1.287 54.373 53.050 0.061 0.000 0.872 20 N CB -0.404 38.104 38.487 0.035 0.000 0.973 20 N HN 0.502 nan 8.380 nan 0.000 0.433 21 A N 0.818 123.682 122.820 0.073 0.000 1.933 21 A HA -0.153 4.168 4.320 0.001 0.000 0.218 21 A C 2.072 179.719 177.584 0.104 0.000 1.175 21 A CA 0.956 53.033 52.037 0.067 0.000 0.628 21 A CB -0.996 18.047 19.000 0.072 0.000 0.814 21 A HN 0.600 nan 8.150 nan 0.000 0.444 22 W N 0.795 122.085 121.300 -0.017 0.000 2.379 22 W HA -0.171 4.488 4.660 -0.001 0.000 0.307 22 W C 1.689 178.195 176.519 -0.022 0.000 1.200 22 W CA 1.986 59.324 57.345 -0.011 0.000 1.297 22 W CB -0.225 29.244 29.460 0.014 0.000 1.140 22 W HN 0.189 nan 8.180 nan 0.000 0.507 23 V N 1.667 121.492 119.914 -0.149 0.000 2.287 23 V HA -0.351 3.769 4.120 0.001 0.000 0.248 23 V C 2.488 178.418 176.094 -0.274 0.000 1.053 23 V CA 2.536 64.690 62.300 -0.243 0.000 1.027 23 V CB -1.154 30.640 31.823 -0.049 0.000 0.646 23 V HN 0.154 nan 8.190 nan 0.000 0.447 24 K N -0.274 120.027 120.400 -0.165 0.000 2.057 24 K HA -0.205 4.116 4.320 0.001 0.000 0.207 24 K C 2.152 178.620 176.600 -0.221 0.000 1.049 24 K CA 1.640 57.834 56.287 -0.154 0.000 0.931 24 K CB -0.240 32.212 32.500 -0.080 0.000 0.714 24 K HN 0.360 nan 8.250 nan 0.000 0.440 25 L N 0.683 121.753 121.223 -0.255 0.000 2.083 25 L HA -0.136 4.204 4.340 0.001 0.000 0.209 25 L C 1.869 178.411 176.870 -0.546 0.000 1.083 25 L CA 1.342 56.004 54.840 -0.297 0.000 0.752 25 L CB -0.170 41.792 42.059 -0.161 0.000 0.899 25 L HN -0.020 nan 8.230 nan 0.000 0.433 26 V N -0.419 118.998 119.914 -0.830 0.000 2.323 26 V HA -0.150 3.970 4.120 0.001 0.000 0.244 26 V C 2.546 178.241 176.094 -0.666 0.000 1.041 26 V CA 1.650 63.364 62.300 -0.976 0.000 1.025 26 V CB -0.567 30.667 31.823 -0.981 0.000 0.656 26 V HN 0.428 nan 8.190 nan 0.000 0.451 27 E N -0.125 119.837 120.200 -0.396 0.000 2.208 27 E HA -0.150 4.201 4.350 0.001 0.000 0.193 27 E C 2.090 178.570 176.600 -0.200 0.000 0.988 27 E CA 0.926 57.197 56.400 -0.216 0.000 0.828 27 E CB 0.049 29.692 29.700 -0.094 0.000 0.763 27 E HN 0.695 nan 8.360 nan 0.000 0.478 28 E N 0.317 120.385 120.200 -0.220 0.000 2.099 28 E HA -0.000 4.350 4.350 0.001 0.000 0.191 28 E C 0.104 176.600 176.600 -0.172 0.000 0.962 28 E CA 0.330 56.637 56.400 -0.155 0.000 0.826 28 E CB 0.320 29.947 29.700 -0.122 0.000 0.788 28 E HN -0.119 nan 8.360 nan 0.000 0.461 29 K N 2.458 122.712 120.400 -0.243 0.000 2.284 29 K HA 0.140 4.461 4.320 0.001 0.000 0.287 29 K C -0.276 176.144 176.600 -0.301 0.000 1.081 29 K CA -0.085 56.069 56.287 -0.222 0.000 0.910 29 K CB 0.603 32.969 32.500 -0.222 0.000 1.088 29 K HN -0.019 nan 8.250 nan 0.000 0.478 30 K N 3.568 123.866 120.400 -0.170 0.000 2.686 30 K HA 0.050 4.370 4.320 0.001 0.000 0.244 30 K C -0.446 176.109 176.600 -0.075 0.000 1.262 30 K CA -0.215 56.005 56.287 -0.111 0.000 1.199 30 K CB -0.787 31.749 32.500 0.060 0.000 1.428 30 K HN 0.507 nan 8.250 nan 0.000 0.247 31 F N -0.564 119.200 119.950 -0.310 0.000 3.080 31 F HA -0.237 4.291 4.527 0.002 0.000 0.292 31 F C 1.122 176.810 175.800 -0.187 0.000 0.891 31 F CA 0.709 58.489 58.000 -0.366 0.000 1.086 31 F CB -2.039 36.462 39.000 -0.832 0.000 1.095 31 F HN 0.463 nan 8.300 nan 0.000 0.633 32 G N -0.065 108.695 108.800 -0.067 0.000 2.667 32 G HA2 0.426 4.386 3.960 0.001 0.000 0.250 32 G HA3 0.426 4.386 3.960 0.001 0.000 0.250 32 G C 1.001 175.894 174.900 -0.012 0.000 1.212 32 G CA -0.228 44.861 45.100 -0.019 0.000 0.874 32 G HN 0.625 nan 8.290 nan 0.000 0.561 33 A N -0.233 122.593 122.820 0.011 0.000 2.032 33 A HA -0.083 4.238 4.320 0.001 0.000 0.221 33 A C 2.034 179.633 177.584 0.025 0.000 1.165 33 A CA 2.086 54.138 52.037 0.025 0.000 0.645 33 A CB -0.363 18.652 19.000 0.026 0.000 0.807 33 A HN 0.679 nan 8.150 nan 0.000 0.453 34 E N -0.481 119.719 120.200 0.001 0.000 2.472 34 E HA -0.070 4.280 4.350 0.001 0.000 0.200 34 E C 1.868 178.484 176.600 0.027 0.000 1.046 34 E CA 0.951 57.354 56.400 0.005 0.000 0.871 34 E CB -0.274 29.417 29.700 -0.015 0.000 0.806 34 E HN 0.689 nan 8.360 nan 0.000 0.533 35 V N -2.914 117.010 119.914 0.017 0.000 2.591 35 V HA -0.126 3.994 4.120 0.001 0.000 0.249 35 V C 1.909 178.150 176.094 0.245 0.000 1.053 35 V CA 0.871 63.226 62.300 0.092 0.000 1.068 35 V CB -0.389 31.398 31.823 -0.060 0.000 0.689 35 V HN 0.068 nan 8.190 nan 0.000 0.462 36 V N 1.640 121.651 119.914 0.162 0.000 2.229 36 V HA -0.067 4.054 4.120 0.001 0.000 0.243 36 V C 0.676 176.875 176.094 0.174 0.000 1.042 36 V CA 2.728 65.129 62.300 0.169 0.000 1.000 36 V CB -1.925 29.963 31.823 0.107 0.000 0.637 36 V HN 0.500 nan 8.190 nan 0.000 0.446 37 P HA -0.117 nan 4.420 nan 0.000 0.217 37 P C 1.763 179.118 177.300 0.092 0.000 1.150 37 P CA 2.069 65.219 63.100 0.084 0.000 0.832 37 P CB -0.306 31.426 31.700 0.055 0.000 0.787 38 G N -0.271 108.615 108.800 0.144 0.000 2.440 38 G HA2 -0.293 3.667 3.960 0.001 0.000 0.218 38 G HA3 -0.293 3.667 3.960 0.001 0.000 0.218 38 G C 1.422 176.429 174.900 0.178 0.000 1.154 38 G CA 0.462 45.671 45.100 0.182 0.000 0.767 38 G HN 0.193 nan 8.290 nan 0.000 0.552 39 F N 1.318 121.319 119.950 0.086 0.000 2.102 39 F HA -0.093 4.435 4.527 0.001 0.000 0.298 39 F C 2.794 178.467 175.800 -0.211 0.000 1.105 39 F CA 2.030 59.865 58.000 -0.276 0.000 1.239 39 F CB -0.360 38.446 39.000 -0.323 0.000 0.991 39 F HN 0.228 nan 8.300 nan 0.000 0.474 40 Q N 0.723 120.440 119.800 -0.138 0.000 2.045 40 Q HA -0.183 4.158 4.340 0.001 0.000 0.206 40 Q C 2.281 178.124 176.000 -0.261 0.000 0.991 40 Q CA 2.436 58.115 55.803 -0.206 0.000 0.851 40 Q CB -0.803 27.917 28.738 -0.030 0.000 0.911 40 Q HN 0.483 nan 8.270 nan 0.000 0.418 41 A N -0.154 122.572 122.820 -0.156 0.000 1.877 41 A HA -0.134 4.187 4.320 0.001 0.000 0.216 41 A C 2.048 179.524 177.584 -0.180 0.000 1.186 41 A CA 1.599 53.561 52.037 -0.124 0.000 0.620 41 A CB -0.772 18.196 19.000 -0.053 0.000 0.822 41 A HN 0.447 nan 8.150 nan 0.000 0.443 42 L N 0.460 121.547 121.223 -0.227 0.000 2.395 42 L HA -0.047 4.293 4.340 0.001 0.000 0.218 42 L C 2.344 178.999 176.870 -0.358 0.000 1.130 42 L CA 1.088 55.795 54.840 -0.221 0.000 0.826 42 L CB -0.152 41.837 42.059 -0.115 0.000 0.941 42 L HN 0.561 nan 8.230 nan 0.000 0.451 43 S N -2.315 113.032 115.700 -0.589 0.000 2.575 43 S HA 0.074 4.544 4.470 0.001 0.000 0.215 43 S C 0.688 175.072 174.600 -0.361 0.000 0.966 43 S CA -0.416 57.411 58.200 -0.622 0.000 0.911 43 S CB -0.170 62.317 63.200 -1.188 0.000 0.780 43 S HN 0.192 nan 8.310 nan 0.000 0.514 44 E N 1.676 121.719 120.200 -0.262 0.000 2.529 44 E HA 0.204 4.554 4.350 0.001 0.000 0.259 44 E C 1.249 177.789 176.600 -0.101 0.000 0.966 44 E CA 1.142 57.448 56.400 -0.156 0.000 0.937 44 E CB 0.292 29.927 29.700 -0.110 0.000 0.923 44 E HN 0.588 nan 8.360 nan 0.000 0.468 45 G N 2.637 111.401 108.800 -0.061 0.000 2.168 45 G HA2 -0.325 3.635 3.960 0.001 0.000 0.263 45 G HA3 -0.325 3.635 3.960 0.001 0.000 0.263 45 G C 0.472 175.382 174.900 0.016 0.000 0.977 45 G CA 0.332 45.430 45.100 -0.003 0.000 0.659 45 G HN 0.576 nan 8.290 nan 0.000 0.533 46 C N 1.511 120.794 119.300 -0.028 0.000 2.604 46 C HA 0.684 5.144 4.460 0.001 0.000 0.396 46 C C 1.532 176.554 174.990 0.053 0.000 1.282 46 C CA 0.320 59.342 59.018 0.007 0.000 2.292 46 C CB 0.597 28.299 27.740 -0.063 0.000 2.633 46 C HN 0.811 nan 8.230 nan 0.000 0.620 47 T N 0.686 115.315 114.554 0.126 0.000 2.847 47 T HA 0.252 4.602 4.350 0.001 0.000 0.279 47 T C -1.936 172.850 174.700 0.143 0.000 0.984 47 T CA -1.201 60.982 62.100 0.138 0.000 0.988 47 T CB 0.742 69.723 68.868 0.189 0.000 1.040 47 T HN 0.401 nan 8.240 nan 0.000 0.528 48 P HA -0.117 nan 4.420 nan 0.000 0.216 48 P C 1.173 178.601 177.300 0.214 0.000 1.153 48 P CA 0.960 64.194 63.100 0.224 0.000 0.858 48 P CB -0.227 31.480 31.700 0.012 0.000 0.789 49 Y N 1.109 121.436 120.300 0.044 0.000 2.165 49 Y HA -0.242 4.309 4.550 0.001 0.000 0.286 49 Y C 1.830 177.761 175.900 0.052 0.000 1.155 49 Y CA 1.768 59.873 58.100 0.009 0.000 1.164 49 Y CB -0.948 37.442 38.460 -0.117 0.000 0.978 49 Y HN -0.064 nan 8.280 nan 0.000 0.513 50 D N 0.206 120.620 120.400 0.023 0.000 2.117 50 D HA -0.191 4.450 4.640 0.001 0.000 0.197 50 D C 2.312 178.573 176.300 -0.064 0.000 0.987 50 D CA 1.912 55.902 54.000 -0.016 0.000 0.829 50 D CB -0.297 40.571 40.800 0.114 0.000 0.961 50 D HN 0.470 nan 8.370 nan 0.000 0.460 51 I N 1.457 122.028 120.570 0.002 0.000 2.286 51 I HA -0.239 3.932 4.170 0.001 0.000 0.248 51 I C 1.968 178.094 176.117 0.014 0.000 1.115 51 I CA 0.718 62.013 61.300 -0.008 0.000 1.392 51 I CB -0.219 37.759 38.000 -0.036 0.000 1.065 51 I HN -0.081 nan 8.210 nan 0.000 0.418 52 N N 0.646 119.380 118.700 0.056 0.000 2.223 52 N HA -0.178 4.562 4.740 0.001 0.000 0.185 52 N C 1.812 177.298 175.510 -0.040 0.000 1.016 52 N CA 1.101 54.176 53.050 0.042 0.000 0.863 52 N CB -0.237 38.286 38.487 0.059 0.000 0.983 52 N HN 0.518 nan 8.380 nan 0.000 0.429 53 Q N 0.246 119.957 119.800 -0.148 0.000 2.079 53 Q HA 0.016 4.357 4.340 0.001 0.000 0.200 53 Q C 2.039 178.061 176.000 0.037 0.000 0.974 53 Q CA 1.002 56.745 55.803 -0.100 0.000 0.840 53 Q CB -0.147 28.490 28.738 -0.168 0.000 0.898 53 Q HN 0.429 nan 8.270 nan 0.000 0.430 54 M N 0.288 119.910 119.600 0.036 0.000 2.202 54 M HA -0.161 4.319 4.480 0.001 0.000 0.262 54 M C 1.862 178.368 176.300 0.343 0.000 1.063 54 M CA 1.248 56.622 55.300 0.124 0.000 1.097 54 M CB -0.169 32.298 32.600 -0.220 0.000 1.382 54 M HN 0.186 nan 8.290 nan 0.000 0.413 55 L N -0.472 120.867 121.223 0.193 0.000 2.554 55 L HA -0.068 4.273 4.340 0.001 0.000 0.226 55 L C 1.587 178.572 176.870 0.193 0.000 1.137 55 L CA 0.425 55.393 54.840 0.214 0.000 0.863 55 L CB -0.663 41.472 42.059 0.127 0.000 0.985 55 L HN 0.398 nan 8.230 nan 0.000 0.451 56 N N 0.015 118.809 118.700 0.157 0.000 2.149 56 N HA -0.222 4.519 4.740 0.001 0.000 0.188 56 N C 2.093 177.682 175.510 0.132 0.000 1.019 56 N CA 1.654 54.776 53.050 0.120 0.000 0.857 56 N CB -0.159 38.380 38.487 0.086 0.000 0.997 56 N HN 0.546 nan 8.380 nan 0.000 0.426 57 C N -0.727 118.677 119.300 0.172 0.000 2.446 57 C HA 0.111 4.571 4.460 0.001 0.000 0.279 57 C C 2.426 177.548 174.990 0.220 0.000 1.366 57 C CA -0.258 58.848 59.018 0.146 0.000 1.763 57 C CB -1.091 26.701 27.740 0.088 0.000 1.929 57 C HN 0.118 nan 8.230 nan 0.000 0.509 58 V N 2.199 122.279 119.914 0.276 0.000 2.626 58 V HA 0.016 4.137 4.120 0.001 0.000 0.252 58 V C 2.948 179.185 176.094 0.237 0.000 1.067 58 V CA 2.137 64.644 62.300 0.344 0.000 1.081 58 V CB -1.547 30.487 31.823 0.353 0.000 0.686 58 V HN 0.704 nan 8.190 nan 0.000 0.468 59 G N -0.382 108.507 108.800 0.148 0.000 2.559 59 G HA2 -0.187 3.774 3.960 0.001 0.000 0.216 59 G HA3 -0.187 3.774 3.960 0.001 0.000 0.216 59 G C 1.046 175.954 174.900 0.013 0.000 1.126 59 G CA 0.588 45.737 45.100 0.081 0.000 0.778 59 G HN 0.490 nan 8.290 nan 0.000 0.543 60 D N 0.168 120.542 120.400 -0.044 0.000 2.350 60 D HA -0.004 4.637 4.640 0.001 0.000 0.216 60 D C 0.341 176.315 176.300 -0.543 0.000 0.968 60 D CA 0.694 54.537 54.000 -0.262 0.000 0.894 60 D CB 0.024 40.658 40.800 -0.277 0.000 0.909 60 D HN 0.375 nan 8.370 nan 0.000 0.520 61 H N 0.771 119.904 119.070 0.105 0.000 2.423 61 H HA 0.186 4.743 4.556 0.001 0.000 0.237 61 H C 0.957 176.327 175.328 0.071 0.000 1.391 61 H CA -0.294 55.832 56.048 0.129 0.000 1.453 61 H CB 0.991 30.906 29.762 0.255 0.000 1.484 61 H HN -0.071 nan 8.280 nan 0.000 0.505 62 Q N 1.226 121.070 119.800 0.073 0.000 2.181 62 Q HA -0.085 4.255 4.340 0.001 0.000 0.205 62 Q C 2.160 178.184 176.000 0.039 0.000 0.980 62 Q CA 1.165 56.994 55.803 0.044 0.000 0.862 62 Q CB 0.053 28.801 28.738 0.016 0.000 0.905 62 Q HN 0.672 nan 8.270 nan 0.000 0.429 63 A N 0.933 123.783 122.820 0.050 0.000 1.873 63 A HA -0.189 4.132 4.320 0.001 0.000 0.218 63 A C 2.321 179.931 177.584 0.044 0.000 1.193 63 A CA 2.317 54.363 52.037 0.015 0.000 0.629 63 A CB -0.820 18.120 19.000 -0.100 0.000 0.826 63 A HN 0.396 nan 8.150 nan 0.000 0.447 64 A N -1.417 121.425 122.820 0.035 0.000 1.877 64 A HA -0.095 4.225 4.320 0.001 0.000 0.216 64 A C 2.198 179.708 177.584 -0.124 0.000 1.186 64 A CA 2.283 54.163 52.037 -0.262 0.000 0.620 64 A CB -0.506 17.836 19.000 -1.096 0.000 0.822 64 A HN 0.549 nan 8.150 nan 0.000 0.443 65 M N -0.046 119.538 119.600 -0.027 0.000 2.108 65 M HA -0.197 4.284 4.480 0.001 0.000 0.261 65 M C 2.115 178.423 176.300 0.013 0.000 1.066 65 M CA 1.879 57.192 55.300 0.023 0.000 1.107 65 M CB -0.625 32.010 32.600 0.057 0.000 1.356 65 M HN 0.537 nan 8.290 nan 0.000 0.406 66 Q N -0.466 119.338 119.800 0.007 0.000 2.084 66 Q HA -0.162 4.178 4.340 0.001 0.000 0.202 66 Q C 2.117 178.116 176.000 -0.002 0.000 0.978 66 Q CA 1.955 57.761 55.803 0.005 0.000 0.844 66 Q CB -0.341 28.397 28.738 -0.000 0.000 0.898 66 Q HN 0.561 nan 8.270 nan 0.000 0.426 67 I N 0.435 120.998 120.570 -0.013 0.000 2.163 67 I HA -0.315 3.856 4.170 0.001 0.000 0.243 67 I C 2.192 178.300 176.117 -0.014 0.000 1.085 67 I CA 1.242 62.533 61.300 -0.016 0.000 1.347 67 I CB -0.261 37.726 38.000 -0.021 0.000 1.044 67 I HN 0.198 nan 8.210 nan 0.000 0.408 68 I N 0.182 120.740 120.570 -0.019 0.000 2.179 68 I HA -0.302 3.869 4.170 0.001 0.000 0.242 68 I C 2.745 178.877 176.117 0.025 0.000 1.088 68 I CA 1.157 62.453 61.300 -0.006 0.000 1.357 68 I CB -0.336 37.656 38.000 -0.013 0.000 1.051 68 I HN 0.169 nan 8.210 nan 0.000 0.409 69 R N 1.365 121.884 120.500 0.032 0.000 2.091 69 R HA -0.239 4.101 4.340 0.001 0.000 0.238 69 R C 2.087 178.402 176.300 0.025 0.000 1.136 69 R CA 1.933 58.061 56.100 0.046 0.000 0.959 69 R CB -0.521 29.804 30.300 0.042 0.000 0.856 69 R HN 0.446 nan 8.270 nan 0.000 0.437 70 E N -0.453 119.751 120.200 0.007 0.000 2.077 70 E HA -0.165 4.186 4.350 0.001 0.000 0.193 70 E C 1.654 178.239 176.600 -0.026 0.000 0.989 70 E CA 1.352 57.746 56.400 -0.010 0.000 0.800 70 E CB -0.015 29.678 29.700 -0.012 0.000 0.746 70 E HN 0.281 nan 8.360 nan 0.000 0.452 71 I N 1.189 121.746 120.570 -0.021 0.000 2.252 71 I HA -0.245 3.925 4.170 0.001 0.000 0.245 71 I C 2.404 178.477 176.117 -0.073 0.000 1.102 71 I CA 1.096 62.370 61.300 -0.042 0.000 1.385 71 I CB -0.931 37.061 38.000 -0.014 0.000 1.064 71 I HN 0.275 nan 8.210 nan 0.000 0.414 72 I N 1.028 121.608 120.570 0.015 0.000 2.163 72 I HA -0.350 3.820 4.170 0.001 0.000 0.243 72 I C 2.248 178.305 176.117 -0.099 0.000 1.085 72 I CA 1.346 62.688 61.300 0.069 0.000 1.347 72 I CB -0.509 37.633 38.000 0.236 0.000 1.044 72 I HN 0.274 nan 8.210 nan 0.000 0.408 73 N N 0.757 119.423 118.700 -0.057 0.000 2.120 73 N HA -0.183 4.558 4.740 0.001 0.000 0.188 73 N C 1.740 177.165 175.510 -0.142 0.000 1.024 73 N CA 1.339 54.345 53.050 -0.074 0.000 0.852 73 N CB -0.300 38.167 38.487 -0.033 0.000 1.003 73 N HN 0.457 nan 8.380 nan 0.000 0.424 74 E N 0.660 120.768 120.200 -0.153 0.000 2.051 74 E HA -0.146 4.204 4.350 0.001 0.000 0.192 74 E C 1.604 178.037 176.600 -0.278 0.000 0.991 74 E CA 0.822 57.121 56.400 -0.168 0.000 0.799 74 E CB 0.032 29.653 29.700 -0.131 0.000 0.748 74 E HN 0.343 nan 8.360 nan 0.000 0.449 75 E N 0.433 120.334 120.200 -0.499 0.000 2.106 75 E HA -0.134 4.217 4.350 0.001 0.000 0.192 75 E C 2.056 178.094 176.600 -0.938 0.000 0.984 75 E CA 0.905 56.770 56.400 -0.891 0.000 0.806 75 E CB -0.218 28.468 29.700 -1.691 0.000 0.750 75 E HN 0.226 nan 8.360 nan 0.000 0.458 76 A N 1.603 123.912 122.820 -0.851 0.000 1.902 76 A HA -0.085 4.235 4.320 0.001 0.000 0.217 76 A C 2.422 179.977 177.584 -0.048 0.000 1.181 76 A CA 2.034 53.872 52.037 -0.333 0.000 0.623 76 A CB -0.526 18.400 19.000 -0.122 0.000 0.818 76 A HN 0.266 nan 8.150 nan 0.000 0.443 77 A N -0.442 122.324 122.820 -0.091 0.000 1.898 77 A HA -0.158 4.162 4.320 0.001 0.000 0.216 77 A C 2.043 179.630 177.584 0.005 0.000 1.181 77 A CA 1.731 53.755 52.037 -0.023 0.000 0.620 77 A CB -0.555 18.418 19.000 -0.045 0.000 0.819 77 A HN 0.663 nan 8.150 nan 0.000 0.442 78 E N -0.953 119.229 120.200 -0.031 0.000 2.058 78 E HA -0.236 4.114 4.350 0.001 0.000 0.194 78 E C 1.905 178.559 176.600 0.090 0.000 0.997 78 E CA 1.332 57.732 56.400 0.000 0.000 0.801 78 E CB -0.333 29.345 29.700 -0.036 0.000 0.746 78 E HN 0.793 nan 8.360 nan 0.000 0.450 79 W N 2.006 123.314 121.300 0.014 0.000 2.318 79 W HA -0.241 4.419 4.660 0.001 0.000 0.313 79 W C 1.269 177.918 176.519 0.216 0.000 1.221 79 W CA 1.993 59.443 57.345 0.176 0.000 1.266 79 W CB -0.394 29.183 29.460 0.194 0.000 1.150 79 W HN 0.157 nan 8.180 nan 0.000 0.496 80 D N 0.226 120.787 120.400 0.269 0.000 2.144 80 D HA -0.152 4.488 4.640 0.001 0.000 0.200 80 D C 2.312 178.633 176.300 0.034 0.000 0.978 80 D CA 1.553 55.649 54.000 0.160 0.000 0.833 80 D CB -0.627 40.263 40.800 0.150 0.000 0.961 80 D HN 0.049 nan 8.370 nan 0.000 0.470 81 V N 1.161 121.078 119.914 0.004 0.000 2.407 81 V HA -0.204 3.916 4.120 0.001 0.000 0.248 81 V C 2.257 178.279 176.094 -0.120 0.000 1.055 81 V CA 1.389 63.661 62.300 -0.047 0.000 1.049 81 V CB -0.336 31.461 31.823 -0.042 0.000 0.662 81 V HN 0.203 nan 8.190 nan 0.000 0.455 82 Q N -0.741 118.946 119.800 -0.189 0.000 2.435 82 Q HA -0.019 4.321 4.340 0.001 0.000 0.207 82 Q C 0.205 175.765 176.000 -0.733 0.000 0.956 82 Q CA 0.742 56.302 55.803 -0.405 0.000 0.917 82 Q CB -0.017 28.470 28.738 -0.417 0.000 0.997 82 Q HN 0.784 nan 8.270 nan 0.000 0.497 83 H N 0.120 118.974 119.070 -0.361 0.000 2.379 83 H HA 0.226 4.782 4.556 0.001 0.000 0.229 83 H C -2.254 172.979 175.328 -0.158 0.000 1.423 83 H CA -1.767 54.087 56.048 -0.324 0.000 1.375 83 H CB 0.530 29.976 29.762 -0.527 0.000 1.592 83 H HN 0.032 nan 8.280 nan 0.000 0.507 84 P HA 0.025 nan 4.420 nan 0.000 0.271 84 P C -0.099 177.204 177.300 0.006 0.000 1.216 84 P CA -0.425 62.663 63.100 -0.021 0.000 0.776 84 P CB 1.041 32.717 31.700 -0.041 0.000 0.881 85 I N 4.709 125.293 120.570 0.023 0.000 2.517 85 I HA 0.100 4.270 4.170 0.001 0.000 0.285 85 I C -0.872 175.257 176.117 0.019 0.000 1.106 85 I CA -1.084 60.235 61.300 0.031 0.000 1.402 85 I CB -0.762 37.261 38.000 0.039 0.000 1.399 85 I HN 0.316 nan 8.210 nan 0.000 0.535 86 P HA 0.188 nan 4.420 nan 0.000 0.226 86 P C 0.809 178.119 177.300 0.016 0.000 1.161 86 P CA 0.670 63.777 63.100 0.011 0.000 0.804 86 P CB 0.026 31.731 31.700 0.009 0.000 0.829 87 G N 1.157 109.971 108.800 0.024 0.000 2.791 87 G HA2 -0.149 3.811 3.960 0.001 0.000 0.256 87 G HA3 -0.149 3.811 3.960 0.001 0.000 0.256 87 G C -2.213 172.699 174.900 0.021 0.000 1.380 87 G CA -0.345 44.771 45.100 0.025 0.000 0.904 87 G HN 0.254 nan 8.290 nan 0.000 0.563 88 P HA 0.508 nan 4.420 nan 0.000 0.275 88 P C -0.084 177.233 177.300 0.029 0.000 1.266 88 P CA -0.854 62.261 63.100 0.025 0.000 0.793 88 P CB 0.416 32.128 31.700 0.021 0.000 1.074 89 L N 2.438 123.681 121.223 0.034 0.000 2.319 89 L HA 0.342 4.682 4.340 0.001 0.000 0.280 89 L C -2.164 174.726 176.870 0.033 0.000 1.099 89 L CA -1.749 53.115 54.840 0.040 0.000 0.828 89 L CB -0.522 41.566 42.059 0.048 0.000 1.150 89 L HN 0.281 nan 8.230 nan 0.000 0.442 90 P HA 0.138 nan 4.420 nan 0.000 0.266 90 P C -0.889 176.426 177.300 0.025 0.000 1.195 90 P CA -0.165 62.951 63.100 0.027 0.000 0.768 90 P CB 0.407 32.123 31.700 0.027 0.000 0.838 91 A N 2.996 125.828 122.820 0.020 0.000 2.591 91 A HA 0.336 4.656 4.320 0.001 0.000 0.244 91 A C 1.653 179.246 177.584 0.016 0.000 1.031 91 A CA 0.795 52.842 52.037 0.016 0.000 0.767 91 A CB -1.400 17.608 19.000 0.013 0.000 0.942 91 A HN 0.966 nan 8.150 nan 0.000 0.514 92 G N 1.027 109.836 108.800 0.014 0.000 2.184 92 G HA2 -0.301 3.660 3.960 0.001 0.000 0.264 92 G HA3 -0.301 3.660 3.960 0.001 0.000 0.264 92 G C 0.371 175.278 174.900 0.012 0.000 0.975 92 G CA 0.791 45.897 45.100 0.009 0.000 0.642 92 G HN 1.250 nan 8.290 nan 0.000 0.536 93 Q N 0.055 119.869 119.800 0.023 0.000 2.261 93 Q HA 0.621 4.962 4.340 0.001 0.000 0.252 93 Q C 0.265 176.291 176.000 0.043 0.000 0.915 93 Q CA -0.999 54.824 55.803 0.032 0.000 0.915 93 Q CB 0.819 29.582 28.738 0.041 0.000 1.204 93 Q HN 0.417 nan 8.270 nan 0.000 0.421 94 L N 4.931 126.179 121.223 0.042 0.000 2.455 94 L HA 0.141 4.481 4.340 0.001 0.000 0.272 94 L C -0.003 176.967 176.870 0.167 0.000 1.174 94 L CA 0.390 55.267 54.840 0.063 0.000 0.869 94 L CB 0.458 42.501 42.059 -0.026 0.000 1.130 94 L HN 0.682 nan 8.230 nan 0.000 0.474 95 R N 3.002 123.628 120.500 0.211 0.000 2.734 95 R HA 0.108 4.448 4.340 0.001 0.000 0.266 95 R C -0.214 176.304 176.300 0.362 0.000 1.044 95 R CA -0.417 55.827 56.100 0.239 0.000 1.128 95 R CB 0.089 30.515 30.300 0.209 0.000 1.010 95 R HN 0.746 nan 8.270 nan 0.000 0.461 96 E N 3.285 123.602 120.200 0.196 0.000 2.392 96 E HA 0.151 4.501 4.350 0.001 0.000 0.264 96 E C -2.100 174.408 176.600 -0.153 0.000 1.024 96 E CA -1.791 54.637 56.400 0.046 0.000 0.903 96 E CB 0.595 30.315 29.700 0.034 0.000 0.963 96 E HN 0.448 nan 8.360 nan 0.000 0.432 97 P HA 0.054 nan 4.420 nan 0.000 0.271 97 P C -0.808 176.303 177.300 -0.315 0.000 1.220 97 P CA -0.133 62.411 63.100 -0.926 0.000 0.768 97 P CB 0.635 31.326 31.700 -1.682 0.000 0.848 98 R N 2.197 122.591 120.500 -0.177 0.000 2.541 98 R HA 0.287 4.627 4.340 0.001 0.000 0.263 98 R C 2.052 178.274 176.300 -0.131 0.000 1.112 98 R CA -0.304 55.802 56.100 0.011 0.000 1.170 98 R CB -0.809 29.521 30.300 0.049 0.000 1.167 98 R HN 0.560 nan 8.270 nan 0.000 0.582 99 G N 0.136 108.975 108.800 0.066 0.000 2.440 99 G HA2 -0.301 3.659 3.960 0.001 0.000 0.218 99 G HA3 -0.301 3.659 3.960 0.001 0.000 0.218 99 G C 1.310 176.217 174.900 0.012 0.000 1.154 99 G CA 1.288 46.417 45.100 0.050 0.000 0.767 99 G HN 0.614 nan 8.290 nan 0.000 0.552 100 S N 0.589 116.287 115.700 -0.005 0.000 2.423 100 S HA -0.079 4.392 4.470 0.001 0.000 0.231 100 S C 1.711 176.261 174.600 -0.084 0.000 1.014 100 S CA 1.512 59.697 58.200 -0.024 0.000 0.965 100 S CB -0.147 63.057 63.200 0.006 0.000 0.785 100 S HN 0.332 nan 8.310 nan 0.000 0.495 101 D N 1.856 122.184 120.400 -0.120 0.000 2.123 101 D HA 0.076 4.717 4.640 0.001 0.000 0.200 101 D C 1.933 178.086 176.300 -0.245 0.000 0.976 101 D CA 0.961 54.894 54.000 -0.112 0.000 0.831 101 D CB -0.294 40.404 40.800 -0.170 0.000 0.974 101 D HN 0.441 nan 8.370 nan 0.000 0.469 102 I N 1.398 121.691 120.570 -0.461 0.000 2.226 102 I HA -0.221 3.950 4.170 0.001 0.000 0.245 102 I C 2.322 177.966 176.117 -0.788 0.000 1.100 102 I CA 0.957 61.864 61.300 -0.655 0.000 1.374 102 I CB -0.166 37.249 38.000 -0.974 0.000 1.057 102 I HN -0.097 nan 8.210 nan 0.000 0.413 103 A N 0.322 122.731 122.820 -0.684 0.000 2.209 103 A HA 0.173 4.493 4.320 0.001 0.000 0.212 103 A C 1.934 179.109 177.584 -0.680 0.000 1.158 103 A CA 0.892 52.300 52.037 -1.047 0.000 0.742 103 A CB -0.836 17.973 19.000 -0.318 0.000 0.790 103 A HN 0.606 nan 8.150 nan 0.000 0.472 104 G N -1.107 107.492 108.800 -0.336 0.000 2.153 104 G HA2 -0.354 3.607 3.960 0.001 0.000 0.252 104 G HA3 -0.354 3.607 3.960 0.001 0.000 0.252 104 G C 1.018 175.904 174.900 -0.023 0.000 0.994 104 G CA 1.563 46.599 45.100 -0.105 0.000 0.698 104 G HN 1.304 nan 8.290 nan 0.000 0.521 105 T N -3.410 111.120 114.554 -0.040 0.000 3.014 105 T HA 0.162 4.512 4.350 0.001 0.000 0.263 105 T C 1.999 176.714 174.700 0.024 0.000 1.078 105 T CA 2.151 64.256 62.100 0.009 0.000 1.135 105 T CB -0.077 68.798 68.868 0.011 0.000 0.895 105 T HN 1.140 nan 8.240 nan 0.000 0.480 106 T N -0.377 114.191 114.554 0.023 0.000 3.145 106 T HA 0.420 4.770 4.350 0.001 0.000 0.281 106 T C 0.353 175.094 174.700 0.068 0.000 1.003 106 T CA -0.086 62.039 62.100 0.043 0.000 0.901 106 T CB 0.005 68.899 68.868 0.043 0.000 1.112 106 T HN 0.518 nan 8.240 nan 0.000 0.535 107 S N 1.124 116.867 115.700 0.072 0.000 2.570 107 S HA 0.707 5.178 4.470 0.001 0.000 0.286 107 S C -0.101 174.512 174.600 0.022 0.000 1.099 107 S CA -0.640 57.614 58.200 0.090 0.000 0.913 107 S CB 1.663 65.005 63.200 0.238 0.000 1.085 107 S HN 0.467 nan 8.310 nan 0.000 0.480 108 T N -1.215 113.311 114.554 -0.047 0.000 2.874 108 T HA 0.396 4.747 4.350 0.001 0.000 0.281 108 T C 1.112 175.730 174.700 -0.136 0.000 0.994 108 T CA -0.350 61.687 62.100 -0.105 0.000 1.015 108 T CB 1.144 69.930 68.868 -0.137 0.000 1.028 108 T HN 0.749 nan 8.240 nan 0.000 0.523 109 V N 1.127 120.909 119.914 -0.220 0.000 2.515 109 V HA -0.095 4.026 4.120 0.001 0.000 0.250 109 V C 2.360 178.357 176.094 -0.161 0.000 1.058 109 V CA 2.060 64.230 62.300 -0.217 0.000 1.064 109 V CB -0.969 30.561 31.823 -0.488 0.000 0.675 109 V HN 0.963 nan 8.190 nan 0.000 0.461 110 E N 0.181 120.273 120.200 -0.180 0.000 2.077 110 E HA -0.220 4.131 4.350 0.001 0.000 0.193 110 E C 2.140 178.601 176.600 -0.232 0.000 0.989 110 E CA 1.789 58.096 56.400 -0.155 0.000 0.800 110 E CB -0.217 29.400 29.700 -0.138 0.000 0.746 110 E HN 0.718 nan 8.360 nan 0.000 0.452 111 E N 0.505 120.506 120.200 -0.332 0.000 2.077 111 E HA -0.237 4.113 4.350 0.001 0.000 0.193 111 E C 2.178 178.313 176.600 -0.776 0.000 0.989 111 E CA 1.156 57.148 56.400 -0.680 0.000 0.800 111 E CB -0.101 29.165 29.700 -0.724 0.000 0.746 111 E HN 0.310 nan 8.360 nan 0.000 0.452 112 Q N 0.455 120.080 119.800 -0.292 0.000 2.061 112 Q HA -0.182 4.158 4.340 0.001 0.000 0.204 112 Q C 2.268 178.291 176.000 0.038 0.000 0.984 112 Q CA 1.389 57.218 55.803 0.044 0.000 0.846 112 Q CB -0.181 28.613 28.738 0.093 0.000 0.902 112 Q HN 0.338 nan 8.270 nan 0.000 0.421 113 I N 0.358 120.929 120.570 0.001 0.000 2.286 113 I HA -0.310 3.861 4.170 0.001 0.000 0.248 113 I C 2.640 178.794 176.117 0.061 0.000 1.115 113 I CA 1.171 62.537 61.300 0.111 0.000 1.392 113 I CB -0.260 37.806 38.000 0.111 0.000 1.065 113 I HN 0.328 nan 8.210 nan 0.000 0.418 114 Q N 0.478 120.211 119.800 -0.112 0.000 2.096 114 Q HA -0.229 4.111 4.340 0.001 0.000 0.204 114 Q C 2.191 178.137 176.000 -0.089 0.000 0.982 114 Q CA 1.886 57.598 55.803 -0.150 0.000 0.850 114 Q CB -0.081 28.471 28.738 -0.310 0.000 0.901 114 Q HN 0.474 nan 8.270 nan 0.000 0.422 115 W N -0.014 121.262 121.300 -0.041 0.000 2.388 115 W HA -0.091 4.569 4.660 0.000 0.000 0.294 115 W C 2.014 178.445 176.519 -0.147 0.000 1.212 115 W CA 0.686 57.983 57.345 -0.079 0.000 1.271 115 W CB -0.576 28.827 29.460 -0.094 0.000 1.126 115 W HN 0.338 nan 8.180 nan 0.000 0.535 116 M N -1.879 117.734 119.600 0.022 0.000 2.254 116 M HA -0.113 4.367 4.480 0.001 0.000 0.265 116 M C 1.009 176.897 176.300 -0.687 0.000 1.066 116 M CA 1.660 56.776 55.300 -0.306 0.000 1.123 116 M CB -0.416 31.974 32.600 -0.350 0.000 1.388 116 M HN -0.227 nan 8.290 nan 0.000 0.425 117 F N -0.515 119.312 119.950 -0.204 0.000 2.781 117 F HA 0.237 4.764 4.527 0.000 0.000 0.322 117 F C 0.833 176.511 175.800 -0.203 0.000 1.108 117 F CA -0.833 56.940 58.000 -0.379 0.000 1.179 117 F CB 0.194 38.660 39.000 -0.890 0.000 1.072 117 F HN -0.042 nan 8.300 nan 0.000 0.545 118 R N 2.221 122.727 120.500 0.009 0.000 2.734 118 R HA 0.128 4.469 4.340 0.001 0.000 0.266 118 R C -1.842 174.478 176.300 0.034 0.000 1.044 118 R CA -0.815 55.308 56.100 0.037 0.000 1.128 118 R CB -0.442 29.884 30.300 0.044 0.000 1.010 118 R HN -0.061 nan 8.270 nan 0.000 0.461 119 P HA -0.092 nan 4.420 nan 0.000 0.225 119 P C -0.166 177.157 177.300 0.038 0.000 1.156 119 P CA 0.974 64.105 63.100 0.052 0.000 0.787 119 P CB 0.365 32.102 31.700 0.061 0.000 0.802 120 Q N 0.834 120.657 119.800 0.039 0.000 2.322 120 Q HA 0.318 4.658 4.340 0.001 0.000 0.265 120 Q C -0.590 175.434 176.000 0.039 0.000 0.985 120 Q CA -0.345 55.480 55.803 0.036 0.000 0.849 120 Q CB -0.045 28.717 28.738 0.040 0.000 1.274 120 Q HN 0.020 nan 8.270 nan 0.000 0.449 121 N N 3.698 122.415 118.700 0.029 0.000 2.696 121 N HA -0.173 4.567 4.740 0.001 0.000 0.256 121 N C -2.480 173.049 175.510 0.033 0.000 1.031 121 N CA 0.147 53.215 53.050 0.030 0.000 0.730 121 N CB -0.711 37.802 38.487 0.043 0.000 0.894 121 N HN 0.492 nan 8.380 nan 0.000 0.544 122 P HA 0.040 nan 4.420 nan 0.000 0.268 122 P C -0.273 177.015 177.300 -0.020 0.000 1.208 122 P CA 0.171 63.258 63.100 -0.022 0.000 0.777 122 P CB 0.940 32.569 31.700 -0.118 0.000 0.875 123 V N 3.999 123.905 119.914 -0.013 0.000 2.407 123 V HA 0.260 4.381 4.120 0.001 0.000 0.291 123 V C -1.990 174.042 176.094 -0.103 0.000 1.018 123 V CA -1.760 60.511 62.300 -0.049 0.000 0.842 123 V CB 1.840 33.608 31.823 -0.092 0.000 0.996 123 V HN 0.513 nan 8.190 nan 0.000 0.426 124 P HA 0.082 nan 4.420 nan 0.000 0.237 124 P C 0.992 178.178 177.300 -0.191 0.000 1.788 124 P CA 0.047 63.049 63.100 -0.163 0.000 1.061 124 P CB 0.753 32.371 31.700 -0.137 0.000 1.967 125 V N 0.605 120.404 119.914 -0.193 0.000 2.626 125 V HA -0.047 4.074 4.120 0.001 0.000 0.252 125 V C 2.277 178.230 176.094 -0.235 0.000 1.067 125 V CA 1.995 64.119 62.300 -0.294 0.000 1.081 125 V CB -1.891 29.783 31.823 -0.249 0.000 0.686 125 V HN 0.286 nan 8.190 nan 0.000 0.468 126 G N 0.736 109.464 108.800 -0.120 0.000 2.418 126 G HA2 -0.240 3.720 3.960 0.001 0.000 0.217 126 G HA3 -0.240 3.720 3.960 0.001 0.000 0.217 126 G C 1.410 176.247 174.900 -0.104 0.000 1.158 126 G CA 1.006 46.069 45.100 -0.062 0.000 0.771 126 G HN 0.553 nan 8.290 nan 0.000 0.545 127 N N 0.487 119.108 118.700 -0.131 0.000 2.331 127 N HA 0.024 4.765 4.740 0.001 0.000 0.180 127 N C 2.192 177.603 175.510 -0.164 0.000 1.019 127 N CA 0.456 53.432 53.050 -0.124 0.000 0.881 127 N CB -0.101 38.327 38.487 -0.098 0.000 0.972 127 N HN 0.362 nan 8.380 nan 0.000 0.435 128 I N -0.169 120.245 120.570 -0.261 0.000 2.252 128 I HA -0.273 3.897 4.170 0.001 0.000 0.245 128 I C 2.150 177.825 176.117 -0.738 0.000 1.102 128 I CA 0.936 61.989 61.300 -0.412 0.000 1.385 128 I CB -0.258 37.424 38.000 -0.530 0.000 1.064 128 I HN 0.038 nan 8.210 nan 0.000 0.414 129 Y N 2.063 121.851 120.300 -0.853 0.000 2.242 129 Y HA -0.168 4.383 4.550 0.001 0.000 0.291 129 Y C 2.617 178.339 175.900 -0.298 0.000 1.137 129 Y CA 1.339 58.963 58.100 -0.793 0.000 1.181 129 Y CB -0.442 37.713 38.460 -0.509 0.000 0.989 129 Y HN 0.001 nan 8.280 nan 0.000 0.527 130 R N -0.341 120.068 120.500 -0.151 0.000 2.105 130 R HA -0.168 4.173 4.340 0.001 0.000 0.239 130 R C 2.421 178.756 176.300 0.058 0.000 1.135 130 R CA 1.607 57.704 56.100 -0.005 0.000 0.967 130 R CB -0.217 30.065 30.300 -0.030 0.000 0.861 130 R HN 0.321 nan 8.270 nan 0.000 0.442 131 R N -0.561 119.942 120.500 0.006 0.000 2.092 131 R HA -0.138 4.203 4.340 0.001 0.000 0.231 131 R C 1.941 178.385 176.300 0.241 0.000 1.119 131 R CA 1.330 57.496 56.100 0.111 0.000 0.970 131 R CB -0.119 30.250 30.300 0.115 0.000 0.864 131 R HN 0.277 nan 8.270 nan 0.000 0.440 132 W N 0.816 122.136 121.300 0.033 0.000 2.355 132 W HA -0.109 4.551 4.660 0.001 0.000 0.309 132 W C 1.923 178.401 176.519 -0.067 0.000 1.206 132 W CA 0.152 57.511 57.345 0.024 0.000 1.284 132 W CB -0.811 28.716 29.460 0.110 0.000 1.145 132 W HN 0.020 nan 8.180 nan 0.000 0.502 133 I N 0.369 120.951 120.570 0.021 0.000 2.226 133 I HA -0.259 3.912 4.170 0.001 0.000 0.245 133 I C 2.388 178.358 176.117 -0.244 0.000 1.100 133 I CA 1.329 62.472 61.300 -0.261 0.000 1.374 133 I CB -1.659 35.933 38.000 -0.681 0.000 1.057 133 I HN 0.082 nan 8.210 nan 0.000 0.413 134 Q N 0.621 120.364 119.800 -0.096 0.000 2.061 134 Q HA -0.170 4.171 4.340 0.001 0.000 0.204 134 Q C 2.431 178.440 176.000 0.014 0.000 0.984 134 Q CA 1.589 57.389 55.803 -0.004 0.000 0.846 134 Q CB -0.438 28.357 28.738 0.096 0.000 0.902 134 Q HN 0.529 nan 8.270 nan 0.000 0.421 135 I N -0.084 120.516 120.570 0.049 0.000 2.163 135 I HA -0.260 3.910 4.170 0.001 0.000 0.243 135 I C 2.332 178.459 176.117 0.016 0.000 1.085 135 I CA 1.395 62.722 61.300 0.046 0.000 1.347 135 I CB -0.720 37.319 38.000 0.066 0.000 1.044 135 I HN 0.241 nan 8.210 nan 0.000 0.408 136 G N 0.903 109.701 108.800 -0.002 0.000 2.418 136 G HA2 -0.187 3.774 3.960 0.001 0.000 0.217 136 G HA3 -0.187 3.774 3.960 0.001 0.000 0.217 136 G C 1.716 176.599 174.900 -0.029 0.000 1.158 136 G CA 0.530 45.618 45.100 -0.021 0.000 0.771 136 G HN 0.268 nan 8.290 nan 0.000 0.545 137 L N -0.188 121.009 121.223 -0.042 0.000 2.056 137 L HA -0.111 4.229 4.340 0.001 0.000 0.207 137 L C 3.167 180.058 176.870 0.035 0.000 1.078 137 L CA 1.138 55.984 54.840 0.011 0.000 0.749 137 L CB -0.454 41.611 42.059 0.010 0.000 0.901 137 L HN 0.275 nan 8.230 nan 0.000 0.433 138 Q N -0.069 119.748 119.800 0.028 0.000 2.096 138 Q HA -0.282 4.059 4.340 0.001 0.000 0.204 138 Q C 2.219 178.238 176.000 0.032 0.000 0.982 138 Q CA 1.730 57.555 55.803 0.037 0.000 0.850 138 Q CB -0.141 28.620 28.738 0.038 0.000 0.901 138 Q HN 0.362 nan 8.270 nan 0.000 0.422 139 K N 0.215 120.627 120.400 0.020 0.000 2.097 139 K HA -0.147 4.174 4.320 0.001 0.000 0.206 139 K C 2.049 178.664 176.600 0.024 0.000 1.049 139 K CA 1.321 57.619 56.287 0.019 0.000 0.933 139 K CB -0.085 32.420 32.500 0.009 0.000 0.717 139 K HN 0.237 nan 8.250 nan 0.000 0.442 140 C N 0.247 119.544 119.300 -0.004 0.000 2.413 140 C HA -0.089 4.371 4.460 0.001 0.000 0.276 140 C C 2.572 177.579 174.990 0.028 0.000 1.248 140 C CA 0.586 59.578 59.018 -0.043 0.000 1.742 140 C CB -0.619 26.965 27.740 -0.261 0.000 2.017 140 C HN 0.333 nan 8.230 nan 0.000 0.481 141 V N 0.731 120.671 119.914 0.044 0.000 2.295 141 V HA -0.221 3.899 4.120 0.001 0.000 0.246 141 V C 2.680 178.826 176.094 0.087 0.000 1.049 141 V CA 1.785 64.128 62.300 0.072 0.000 1.024 141 V CB -0.670 31.191 31.823 0.062 0.000 0.648 141 V HN 0.485 nan 8.190 nan 0.000 0.447 142 R N -0.496 120.045 120.500 0.068 0.000 2.080 142 R HA -0.145 4.196 4.340 0.001 0.000 0.236 142 R C 2.182 178.528 176.300 0.076 0.000 1.137 142 R CA 1.879 58.015 56.100 0.060 0.000 0.943 142 R CB -0.349 29.977 30.300 0.043 0.000 0.846 142 R HN 0.460 nan 8.270 nan 0.000 0.431 143 M N -1.171 118.487 119.600 0.095 0.000 2.541 143 M HA 0.022 4.502 4.480 0.001 0.000 0.252 143 M C 0.483 176.854 176.300 0.117 0.000 1.125 143 M CA 0.391 55.743 55.300 0.088 0.000 1.091 143 M CB 0.067 32.708 32.600 0.069 0.000 1.420 143 M HN 0.050 nan 8.290 nan 0.000 0.486 144 Y N 0.000 120.294 120.300 -0.010 0.000 2.660 144 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 144 Y CA 0.000 58.098 58.100 -0.004 0.000 1.940 144 Y CB 0.000 38.478 38.460 0.030 0.000 1.050 144 Y HN 0.000 nan 8.280 nan 0.000 0.758