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 1hl5_1_G DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.614 177.584 0.051 0.000 1.274 1 A CA 0.000 52.063 52.037 0.043 0.000 0.836 1 A CB 0.000 19.029 19.000 0.048 0.000 0.831 2 T N 2.231 116.819 114.554 0.056 0.000 2.728 2 T HA 0.525 4.875 4.350 -0.000 0.000 0.296 2 T C -0.179 174.573 174.700 0.086 0.000 0.940 2 T CA 0.340 62.475 62.100 0.058 0.000 1.013 2 T CB -0.272 68.622 68.868 0.043 0.000 0.912 2 T HN 0.547 nan 8.240 nan 0.000 0.484 3 K N 1.997 122.444 120.400 0.079 0.000 2.385 3 K HA 0.865 5.185 4.320 -0.000 0.000 0.248 3 K C -0.847 175.797 176.600 0.073 0.000 0.955 3 K CA -0.804 55.547 56.287 0.106 0.000 0.816 3 K CB 2.283 34.848 32.500 0.109 0.000 1.250 3 K HN 0.583 nan 8.250 nan 0.000 0.434 4 A N 0.861 123.744 122.820 0.105 0.000 2.569 4 A HA 0.876 5.196 4.320 -0.000 0.000 0.290 4 A C -1.660 176.013 177.584 0.149 0.000 1.136 4 A CA -0.758 51.318 52.037 0.065 0.000 0.710 4 A CB 1.959 20.914 19.000 -0.076 0.000 1.303 4 A HN 0.422 nan 8.150 nan 0.000 0.413 5 V N -1.094 118.889 119.914 0.114 0.000 3.120 5 V HA 0.673 4.792 4.120 -0.000 0.000 0.303 5 V C -1.618 174.541 176.094 0.108 0.000 1.238 5 V CA -0.170 62.193 62.300 0.105 0.000 1.008 5 V CB 1.795 33.620 31.823 0.003 0.000 1.064 5 V HN 1.879 nan 8.190 nan 0.000 0.434 6 C N 5.226 124.593 119.300 0.111 0.000 2.642 6 C HA 0.772 5.232 4.460 -0.000 0.000 0.344 6 C C -1.015 173.997 174.990 0.037 0.000 1.110 6 C CA -0.301 58.770 59.018 0.089 0.000 1.298 6 C CB 0.775 28.624 27.740 0.181 0.000 1.827 6 C HN 0.849 nan 8.230 nan 0.000 0.467 7 V N 7.422 127.344 119.914 0.014 0.000 2.350 7 V HA 0.395 4.515 4.120 -0.000 0.000 0.276 7 V C -0.209 175.887 176.094 0.002 0.000 1.028 7 V CA -0.428 61.872 62.300 -0.000 0.000 0.860 7 V CB 1.211 33.029 31.823 -0.008 0.000 0.990 7 V HN 0.684 nan 8.190 nan 0.000 0.453 8 L N 6.115 127.341 121.223 0.005 0.000 2.276 8 L HA 0.591 4.931 4.340 -0.000 0.000 0.286 8 L C 0.138 177.000 176.870 -0.012 0.000 1.061 8 L CA 0.139 54.980 54.840 0.002 0.000 0.807 8 L CB 0.906 42.977 42.059 0.019 0.000 1.177 8 L HN 0.652 nan 8.230 nan 0.000 0.429 9 K N 1.476 121.864 120.400 -0.019 0.000 2.482 9 K HA 0.831 5.151 4.320 -0.000 0.000 0.257 9 K C -0.227 176.356 176.600 -0.028 0.000 0.969 9 K CA -0.776 55.498 56.287 -0.022 0.000 0.842 9 K CB 3.013 35.502 32.500 -0.019 0.000 1.359 9 K HN 0.739 nan 8.250 nan 0.000 0.441 10 G N -0.222 108.562 108.800 -0.026 0.000 2.815 10 G HA2 0.163 4.123 3.960 -0.000 0.000 0.305 10 G HA3 0.163 4.123 3.960 -0.000 0.000 0.305 10 G C -0.667 174.221 174.900 -0.021 0.000 1.277 10 G CA -0.394 44.689 45.100 -0.028 0.000 0.795 10 G HN 0.491 nan 8.290 nan 0.000 0.528 11 D N -0.363 120.027 120.400 -0.018 0.000 2.323 11 D HA 0.153 4.793 4.640 -0.000 0.000 0.209 11 D C 1.492 177.786 176.300 -0.010 0.000 0.973 11 D CA 1.034 55.027 54.000 -0.012 0.000 0.874 11 D CB 0.586 41.381 40.800 -0.008 0.000 0.930 11 D HN 0.421 nan 8.370 nan 0.000 0.521 12 G N 0.863 109.656 108.800 -0.011 0.000 2.890 12 G HA2 0.324 4.284 3.960 -0.000 0.000 0.189 12 G HA3 0.324 4.284 3.960 -0.000 0.000 0.189 12 G C -1.704 173.187 174.900 -0.015 0.000 1.342 12 G CA -0.506 44.588 45.100 -0.010 0.000 1.026 12 G HN -0.094 nan 8.290 nan 0.000 0.579 13 P HA 0.157 nan 4.420 nan 0.000 0.245 13 P C 0.226 177.508 177.300 -0.030 0.000 1.206 13 P CA -0.040 63.048 63.100 -0.020 0.000 0.781 13 P CB 0.178 31.867 31.700 -0.017 0.000 0.994 14 V N 2.814 122.705 119.914 -0.037 0.000 2.508 14 V HA 0.157 4.277 4.120 -0.000 0.000 0.281 14 V C 0.514 176.583 176.094 -0.041 0.000 1.041 14 V CA 0.290 62.559 62.300 -0.052 0.000 1.016 14 V CB -0.041 31.742 31.823 -0.066 0.000 0.984 14 V HN 0.288 nan 8.190 nan 0.000 0.478 15 Q N 3.895 123.669 119.800 -0.042 0.000 2.522 15 Q HA 0.827 5.167 4.340 -0.000 0.000 0.285 15 Q C -0.546 175.434 176.000 -0.033 0.000 0.982 15 Q CA -0.819 54.965 55.803 -0.031 0.000 0.805 15 Q CB 2.654 31.377 28.738 -0.025 0.000 1.457 15 Q HN 0.819 nan 8.270 nan 0.000 0.394 16 G N 0.496 109.282 108.800 -0.025 0.000 2.430 16 G HA2 0.537 4.497 3.960 -0.000 0.000 0.300 16 G HA3 0.537 4.497 3.960 -0.000 0.000 0.300 16 G C -1.848 173.036 174.900 -0.027 0.000 1.330 16 G CA -0.831 44.252 45.100 -0.029 0.000 0.813 16 G HN 0.552 nan 8.290 nan 0.000 0.487 17 I N 0.693 121.235 120.570 -0.046 0.000 2.533 17 I HA 0.451 4.621 4.170 -0.000 0.000 0.290 17 I C -0.904 175.140 176.117 -0.121 0.000 1.056 17 I CA -0.868 60.392 61.300 -0.066 0.000 1.057 17 I CB 2.087 40.045 38.000 -0.071 0.000 1.240 17 I HN 0.174 nan 8.210 nan 0.000 0.423 18 I N 5.010 125.502 120.570 -0.130 0.000 2.436 18 I HA 0.362 4.532 4.170 -0.000 0.000 0.289 18 I C -0.577 175.289 176.117 -0.418 0.000 1.010 18 I CA -0.668 60.474 61.300 -0.262 0.000 1.098 18 I CB 1.510 39.444 38.000 -0.111 0.000 1.266 18 I HN 0.569 nan 8.210 nan 0.000 0.434 19 N N 5.583 123.804 118.700 -0.798 0.000 2.466 19 N HA 0.714 5.454 4.740 -0.000 0.000 0.294 19 N C -1.269 173.712 175.510 -0.882 0.000 1.129 19 N CA -0.306 52.208 53.050 -0.893 0.000 0.931 19 N CB 1.596 39.096 38.487 -1.644 0.000 1.193 19 N HN 0.253 nan 8.380 nan 0.000 0.500 20 F N -0.105 119.661 119.950 -0.307 0.000 2.565 20 F HA 0.466 4.993 4.527 -0.000 0.000 0.313 20 F C -0.084 175.770 175.800 0.089 0.000 1.091 20 F CA -0.684 57.297 58.000 -0.032 0.000 0.915 20 F CB 2.145 41.137 39.000 -0.012 0.000 1.208 20 F HN 0.338 nan 8.300 nan 0.000 0.453 21 E N 2.517 122.952 120.200 0.392 0.000 2.321 21 E HA 0.265 4.615 4.350 -0.000 0.000 0.281 21 E C -1.982 174.759 176.600 0.234 0.000 0.910 21 E CA -0.647 55.939 56.400 0.311 0.000 0.770 21 E CB 2.216 32.142 29.700 0.377 0.000 1.225 21 E HN 0.748 nan 8.360 nan 0.000 0.417 22 Q N 4.145 124.046 119.800 0.169 0.000 2.292 22 Q HA 0.323 4.663 4.340 -0.000 0.000 0.270 22 Q C -0.333 175.723 176.000 0.093 0.000 1.024 22 Q CA -0.409 55.471 55.803 0.127 0.000 0.768 22 Q CB 1.533 30.340 28.738 0.116 0.000 1.250 22 Q HN 0.559 nan 8.270 nan 0.000 0.447 23 K N 1.753 122.199 120.400 0.078 0.000 2.137 23 K HA 0.075 4.395 4.320 -0.000 0.000 0.202 23 K C -0.212 176.415 176.600 0.046 0.000 1.052 23 K CA 0.925 57.246 56.287 0.057 0.000 0.961 23 K CB 0.481 33.009 32.500 0.047 0.000 0.741 23 K HN 0.542 nan 8.250 nan 0.000 0.452 24 E N 0.176 120.403 120.200 0.046 0.000 2.288 24 E HA 0.183 4.533 4.350 -0.000 0.000 0.268 24 E C -1.278 175.344 176.600 0.036 0.000 0.885 24 E CA -0.510 55.912 56.400 0.036 0.000 0.767 24 E CB 2.199 31.918 29.700 0.030 0.000 1.220 24 E HN -0.129 nan 8.360 nan 0.000 0.427 25 S N 1.493 117.209 115.700 0.026 0.000 2.626 25 S HA -0.085 4.385 4.470 -0.000 0.000 0.303 25 S C 0.724 175.336 174.600 0.019 0.000 1.256 25 S CA 0.978 59.190 58.200 0.020 0.000 1.069 25 S CB -0.384 62.823 63.200 0.010 0.000 0.807 25 S HN 0.807 nan 8.310 nan 0.000 0.500 26 N N 0.917 119.630 118.700 0.021 0.000 2.857 26 N HA -0.173 4.567 4.740 -0.000 0.000 0.242 26 N C 0.347 175.885 175.510 0.046 0.000 0.983 26 N CA 1.064 54.128 53.050 0.023 0.000 0.934 26 N CB -1.160 37.325 38.487 -0.003 0.000 1.115 26 N HN 0.714 nan 8.380 nan 0.000 0.593 27 G N -0.167 108.662 108.800 0.049 0.000 2.557 27 G HA2 0.517 4.477 3.960 -0.000 0.000 0.292 27 G HA3 0.517 4.477 3.960 -0.000 0.000 0.292 27 G C -2.542 172.401 174.900 0.073 0.000 1.237 27 G CA -0.794 44.338 45.100 0.054 0.000 0.978 27 G HN -0.052 nan 8.290 nan 0.000 0.498 28 P HA 0.154 nan 4.420 nan 0.000 0.264 28 P C -0.455 176.911 177.300 0.111 0.000 1.183 28 P CA -0.094 63.057 63.100 0.085 0.000 0.763 28 P CB 0.888 32.629 31.700 0.068 0.000 0.807 29 V N 5.291 125.288 119.914 0.138 0.000 2.347 29 V HA 0.197 4.317 4.120 -0.000 0.000 0.280 29 V C 0.525 176.738 176.094 0.199 0.000 1.021 29 V CA -0.495 61.919 62.300 0.189 0.000 0.847 29 V CB 0.948 32.910 31.823 0.231 0.000 0.990 29 V HN 0.419 nan 8.190 nan 0.000 0.444 30 K N 3.478 124.006 120.400 0.214 0.000 2.276 30 K HA 0.565 4.885 4.320 -0.000 0.000 0.283 30 K C -0.605 176.161 176.600 0.277 0.000 1.044 30 K CA -0.328 56.093 56.287 0.222 0.000 0.944 30 K CB 2.045 34.667 32.500 0.204 0.000 1.012 30 K HN 0.483 nan 8.250 nan 0.000 0.472 31 V N 4.878 124.908 119.914 0.193 0.000 2.483 31 V HA 0.701 4.821 4.120 -0.000 0.000 0.297 31 V C -1.887 174.271 176.094 0.107 0.000 1.027 31 V CA -0.417 61.868 62.300 -0.025 0.000 0.855 31 V CB 0.447 32.118 31.823 -0.254 0.000 0.995 31 V HN 0.907 nan 8.190 nan 0.000 0.424 32 W N 5.498 126.671 121.300 -0.212 0.000 3.213 32 W HA 0.974 5.634 4.660 -0.000 0.000 0.318 32 W C -0.439 176.003 176.519 -0.128 0.000 1.248 32 W CA -0.092 57.170 57.345 -0.138 0.000 1.187 32 W CB 0.982 30.390 29.460 -0.086 0.000 1.403 32 W HN 1.201 nan 8.180 nan 0.000 0.556 33 G N 1.054 109.831 108.800 -0.038 0.000 2.404 33 G HA2 0.544 4.504 3.960 -0.000 0.000 0.253 33 G HA3 0.544 4.504 3.960 -0.000 0.000 0.253 33 G C -1.192 173.685 174.900 -0.039 0.000 1.253 33 G CA -0.222 44.815 45.100 -0.106 0.000 0.917 33 G HN 1.633 nan 8.290 nan 0.000 0.480 34 S N -1.160 114.502 115.700 -0.064 0.000 2.541 34 S HA 0.814 5.284 4.470 -0.000 0.000 0.271 34 S C -1.122 173.435 174.600 -0.072 0.000 1.133 34 S CA -0.763 57.399 58.200 -0.063 0.000 0.876 34 S CB 1.909 65.090 63.200 -0.032 0.000 1.105 34 S HN 0.955 nan 8.310 nan 0.000 0.470 35 I N 2.346 122.864 120.570 -0.086 0.000 2.498 35 I HA 0.494 4.664 4.170 -0.000 0.000 0.290 35 I C -0.130 175.938 176.117 -0.082 0.000 1.032 35 I CA -0.755 60.496 61.300 -0.083 0.000 1.073 35 I CB 2.192 40.128 38.000 -0.107 0.000 1.251 35 I HN 0.843 nan 8.210 nan 0.000 0.426 36 K N 3.120 123.479 120.400 -0.067 0.000 2.280 36 K HA 0.800 5.120 4.320 -0.000 0.000 0.234 36 K C 0.596 177.155 176.600 -0.069 0.000 1.028 36 K CA -0.381 55.869 56.287 -0.061 0.000 0.882 36 K CB 1.736 34.212 32.500 -0.040 0.000 1.194 36 K HN 0.736 nan 8.250 nan 0.000 0.458 37 G N 0.058 108.823 108.800 -0.058 0.000 2.143 37 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.249 37 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.249 37 G C -0.303 174.553 174.900 -0.073 0.000 0.981 37 G CA 0.268 45.335 45.100 -0.053 0.000 0.665 37 G HN 0.359 nan 8.290 nan 0.000 0.528 38 L N 1.353 122.509 121.223 -0.110 0.000 2.360 38 L HA 0.598 4.938 4.340 -0.000 0.000 0.271 38 L C 1.445 178.300 176.870 -0.025 0.000 1.057 38 L CA -0.474 54.258 54.840 -0.179 0.000 0.803 38 L CB 1.354 43.171 42.059 -0.403 0.000 1.207 38 L HN 0.317 nan 8.230 nan 0.000 0.445 39 T N -1.563 113.053 114.554 0.102 0.000 2.926 39 T HA 0.077 4.427 4.350 -0.000 0.000 0.307 39 T C 0.014 174.861 174.700 0.244 0.000 1.059 39 T CA -0.702 61.504 62.100 0.177 0.000 1.122 39 T CB 0.848 69.828 68.868 0.187 0.000 0.972 39 T HN 0.634 nan 8.240 nan 0.000 0.545 40 E N 0.856 121.130 120.200 0.123 0.000 2.413 40 E HA 0.417 4.767 4.350 -0.000 0.000 0.263 40 E C 0.834 177.491 176.600 0.094 0.000 1.015 40 E CA 0.669 57.125 56.400 0.093 0.000 0.916 40 E CB -0.392 29.336 29.700 0.047 0.000 0.947 40 E HN 1.129 nan 8.360 nan 0.000 0.440 41 G N 2.120 110.971 108.800 0.085 0.000 2.384 41 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.204 41 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.204 41 G C -1.468 173.458 174.900 0.042 0.000 1.237 41 G CA -0.561 44.557 45.100 0.030 0.000 1.060 41 G HN 0.473 nan 8.290 nan 0.000 0.514 42 L N 2.051 123.232 121.223 -0.069 0.000 2.331 42 L HA 0.581 4.921 4.340 -0.000 0.000 0.278 42 L C 0.396 177.119 176.870 -0.246 0.000 1.106 42 L CA -0.168 54.632 54.840 -0.066 0.000 0.824 42 L CB 0.707 42.740 42.059 -0.043 0.000 1.142 42 L HN 0.604 nan 8.230 nan 0.000 0.443 43 H N 1.893 120.980 119.070 0.029 0.000 2.782 43 H HA 0.348 4.904 4.556 -0.000 0.000 0.347 43 H C 0.099 175.476 175.328 0.081 0.000 1.038 43 H CA -0.720 55.363 56.048 0.058 0.000 1.255 43 H CB 1.872 31.661 29.762 0.045 0.000 1.623 43 H HN 0.736 nan 8.280 nan 0.000 0.525 44 G N 1.603 110.511 108.800 0.181 0.000 2.484 44 G HA2 0.183 4.143 3.960 -0.000 0.000 0.235 44 G HA3 0.183 4.143 3.960 -0.000 0.000 0.235 44 G C -0.971 173.971 174.900 0.070 0.000 1.282 44 G CA 0.141 45.279 45.100 0.063 0.000 0.857 44 G HN 0.393 nan 8.290 nan 0.000 0.571 45 F N 2.335 122.069 119.950 -0.360 0.000 2.745 45 F HA 0.459 4.986 4.527 -0.000 0.000 0.343 45 F C -0.388 175.327 175.800 -0.142 0.000 1.196 45 F CA -0.917 56.977 58.000 -0.177 0.000 1.021 45 F CB 1.002 39.990 39.000 -0.021 0.000 1.297 45 F HN 0.636 nan 8.300 nan 0.000 0.486 46 H N 2.853 121.882 119.070 -0.069 0.000 2.928 46 H HA 0.698 5.254 4.556 -0.000 0.000 0.371 46 H C -1.257 174.002 175.328 -0.114 0.000 1.186 46 H CA -1.548 54.409 56.048 -0.151 0.000 1.134 46 H CB 2.301 31.888 29.762 -0.292 0.000 1.824 46 H HN 0.200 nan 8.280 nan 0.000 0.554 47 V N 2.854 122.783 119.914 0.026 0.000 2.383 47 V HA 0.113 4.233 4.120 -0.000 0.000 0.275 47 V C 0.120 176.255 176.094 0.069 0.000 1.036 47 V CA -0.432 61.898 62.300 0.050 0.000 0.889 47 V CB 0.317 32.159 31.823 0.032 0.000 0.985 47 V HN 0.721 nan 8.190 nan 0.000 0.459 48 H N 2.653 121.731 119.070 0.013 0.000 2.508 48 H HA 0.244 4.800 4.556 -0.000 0.000 0.344 48 H C 0.855 176.127 175.328 -0.093 0.000 1.192 48 H CA -0.419 55.651 56.048 0.037 0.000 1.290 48 H CB 2.243 32.055 29.762 0.083 0.000 1.571 48 H HN 0.731 nan 8.280 nan 0.000 0.555 49 E N 1.660 121.789 120.200 -0.119 0.000 2.051 49 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 49 E C -0.427 175.843 176.600 -0.549 0.000 0.991 49 E CA 1.079 57.207 56.400 -0.453 0.000 0.799 49 E CB 0.240 29.421 29.700 -0.865 0.000 0.748 49 E HN 0.237 nan 8.360 nan 0.000 0.449 50 F N -0.510 119.457 119.950 0.028 0.000 2.420 50 F HA 0.400 4.927 4.527 -0.000 0.000 0.342 50 F C 0.957 176.742 175.800 -0.025 0.000 1.113 50 F CA -0.793 57.201 58.000 -0.010 0.000 1.059 50 F CB 1.746 40.750 39.000 0.007 0.000 1.128 50 F HN -0.122 nan 8.300 nan 0.000 0.475 51 G N 1.475 110.355 108.800 0.134 0.000 3.581 51 G HA2 0.079 4.039 3.960 -0.000 0.000 0.255 51 G HA3 0.079 4.039 3.960 -0.000 0.000 0.255 51 G C -0.700 174.234 174.900 0.057 0.000 1.121 51 G CA -0.135 44.994 45.100 0.047 0.000 1.739 51 G HN 0.505 nan 8.290 nan 0.000 0.646 52 D N 0.337 120.792 120.400 0.092 0.000 2.453 52 D HA 0.131 4.771 4.640 -0.000 0.000 0.238 52 D C 0.123 176.440 176.300 0.028 0.000 1.088 52 D CA -0.690 53.337 54.000 0.045 0.000 0.854 52 D CB 1.109 41.927 40.800 0.030 0.000 1.076 52 D HN 0.081 nan 8.370 nan 0.000 0.533 53 N N 1.842 120.545 118.700 0.005 0.000 2.273 53 N HA -0.022 4.718 4.740 -0.000 0.000 0.231 53 N C 1.282 176.786 175.510 -0.009 0.000 1.134 53 N CA 0.228 53.275 53.050 -0.004 0.000 0.856 53 N CB 0.349 38.829 38.487 -0.011 0.000 1.068 53 N HN 0.375 nan 8.380 nan 0.000 0.510 54 T N -3.507 111.040 114.554 -0.012 0.000 2.915 54 T HA -0.004 4.346 4.350 -0.000 0.000 0.269 54 T C 1.068 175.760 174.700 -0.014 0.000 1.071 54 T CA 0.909 62.999 62.100 -0.016 0.000 1.132 54 T CB -0.070 68.784 68.868 -0.022 0.000 0.878 54 T HN 0.144 nan 8.240 nan 0.000 0.479 55 A N 0.727 123.541 122.820 -0.011 0.000 3.113 55 A HA 0.742 5.062 4.320 -0.000 0.000 0.307 55 A C 1.168 178.747 177.584 -0.008 0.000 1.025 55 A CA -0.100 51.932 52.037 -0.009 0.000 1.012 55 A CB -0.808 18.188 19.000 -0.006 0.000 1.085 55 A HN 1.081 nan 8.150 nan 0.000 0.519 56 G N -0.563 108.230 108.800 -0.012 0.000 2.575 56 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.267 56 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.267 56 G C 1.062 175.947 174.900 -0.024 0.000 1.264 56 G CA 0.046 45.135 45.100 -0.018 0.000 0.935 56 G HN 0.896 nan 8.290 nan 0.000 0.568 57 c N 0.211 118.787 118.600 -0.041 0.000 2.437 57 c HA 0.089 4.658 4.570 -0.000 0.000 0.283 57 c C 3.139 177.198 174.090 -0.052 0.000 1.424 57 c CA 1.757 58.044 56.329 -0.070 0.000 1.782 57 c CB -1.671 40.771 42.510 -0.112 0.000 1.833 57 c HN 0.838 nan 8.230 nan 0.000 0.532 58 T N 1.672 116.216 114.554 -0.018 0.000 2.720 58 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 58 T C 1.854 176.579 174.700 0.043 0.000 1.037 58 T CA 2.100 64.207 62.100 0.013 0.000 1.144 58 T CB -0.346 68.531 68.868 0.015 0.000 0.864 58 T HN 0.761 nan 8.240 nan 0.000 0.444 59 S N 1.494 117.215 115.700 0.035 0.000 2.603 59 S HA 0.247 4.717 4.470 -0.000 0.000 0.229 59 S C 2.132 176.816 174.600 0.140 0.000 0.972 59 S CA 0.447 58.682 58.200 0.058 0.000 0.935 59 S CB -0.365 62.844 63.200 0.015 0.000 0.769 59 S HN 0.508 nan 8.310 nan 0.000 0.536 60 A N 1.552 124.445 122.820 0.123 0.000 2.121 60 A HA 0.460 4.780 4.320 -0.000 0.000 0.218 60 A C 1.654 179.431 177.584 0.321 0.000 1.154 60 A CA 0.793 52.935 52.037 0.174 0.000 0.679 60 A CB -1.245 17.764 19.000 0.014 0.000 0.795 60 A HN 1.291 nan 8.150 nan 0.000 0.458 61 G N -0.998 108.001 108.800 0.332 0.000 2.553 61 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.242 61 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.242 61 G C -2.580 172.510 174.900 0.317 0.000 1.277 61 G CA -0.095 45.223 45.100 0.364 0.000 0.910 61 G HN 0.546 nan 8.290 nan 0.000 0.576 62 P HA 0.383 nan 4.420 nan 0.000 0.310 62 P C -0.276 176.946 177.300 -0.129 0.000 1.309 62 P CA -0.660 62.443 63.100 0.005 0.000 0.769 62 P CB 0.387 32.012 31.700 -0.126 0.000 1.327 63 H N -1.287 117.488 119.070 -0.491 0.000 2.815 63 H HA 0.083 4.639 4.556 -0.000 0.000 0.350 63 H C -0.033 175.102 175.328 -0.322 0.000 1.080 63 H CA -0.632 55.093 56.048 -0.538 0.000 1.433 63 H CB 0.025 29.480 29.762 -0.513 0.000 1.432 63 H HN 0.265 nan 8.280 nan 0.000 0.592 64 F N 3.276 123.098 119.950 -0.213 0.000 2.578 64 F HA 0.002 4.529 4.527 -0.000 0.000 0.381 64 F C 0.100 175.798 175.800 -0.169 0.000 1.069 64 F CA -0.381 57.500 58.000 -0.198 0.000 1.231 64 F CB -0.044 38.866 39.000 -0.150 0.000 1.086 64 F HN 0.527 nan 8.300 nan 0.000 0.564 65 N N 7.331 125.739 118.700 -0.486 0.000 2.884 65 N HA 0.302 5.042 4.740 -0.000 0.000 0.211 65 N C -2.393 172.889 175.510 -0.380 0.000 1.442 65 N CA -1.209 51.566 53.050 -0.457 0.000 0.757 65 N CB 0.638 38.947 38.487 -0.297 0.000 1.461 65 N HN 0.153 nan 8.380 nan 0.000 0.557 66 P HA -0.000 nan 4.420 nan 0.000 0.222 66 P C 0.779 178.005 177.300 -0.123 0.000 1.147 66 P CA 0.951 63.910 63.100 -0.235 0.000 0.790 66 P CB 0.398 31.981 31.700 -0.196 0.000 0.780 67 L N -1.574 119.563 121.223 -0.145 0.000 2.653 67 L HA 0.174 4.514 4.340 -0.000 0.000 0.231 67 L C 0.318 177.162 176.870 -0.045 0.000 1.153 67 L CA -0.128 54.670 54.840 -0.069 0.000 0.933 67 L CB -0.662 41.358 42.059 -0.064 0.000 1.175 67 L HN -0.176 nan 8.230 nan 0.000 0.473 68 S N 0.912 116.585 115.700 -0.046 0.000 3.550 68 S HA -0.183 4.287 4.470 -0.000 0.000 0.372 68 S C 0.528 175.135 174.600 0.012 0.000 0.966 68 S CA 0.724 58.917 58.200 -0.013 0.000 1.229 68 S CB -1.129 62.064 63.200 -0.011 0.000 0.917 68 S HN 0.482 nan 8.310 nan 0.000 0.496 69 R N 0.339 120.863 120.500 0.040 0.000 2.700 69 R HA 0.506 4.846 4.340 -0.000 0.000 0.253 69 R C 0.082 176.409 176.300 0.044 0.000 1.091 69 R CA -1.034 55.076 56.100 0.016 0.000 1.104 69 R CB 0.486 30.765 30.300 -0.036 0.000 1.202 69 R HN 0.001 nan 8.270 nan 0.000 0.532 70 K N 0.969 121.325 120.400 -0.073 0.000 2.090 70 K HA 0.141 4.460 4.320 -0.000 0.000 0.250 70 K C -0.126 176.188 176.600 -0.476 0.000 1.004 70 K CA -0.473 55.734 56.287 -0.133 0.000 0.919 70 K CB 0.473 32.925 32.500 -0.080 0.000 1.045 70 K HN 0.521 nan 8.250 nan 0.000 0.471 71 H N -0.840 117.837 119.070 -0.655 0.000 2.790 71 H HA 0.384 4.940 4.556 -0.000 0.000 0.358 71 H C 0.213 175.324 175.328 -0.362 0.000 1.103 71 H CA 1.039 56.603 56.048 -0.807 0.000 1.426 71 H CB 0.551 30.098 29.762 -0.358 0.000 1.424 71 H HN 0.676 nan 8.280 nan 0.000 0.599 72 G N 1.641 109.848 108.800 -0.990 0.000 2.749 72 G HA2 0.495 4.455 3.960 -0.000 0.000 0.300 72 G HA3 0.495 4.455 3.960 -0.000 0.000 0.300 72 G C -0.456 174.099 174.900 -0.576 0.000 1.352 72 G CA -0.569 44.186 45.100 -0.575 0.000 0.789 72 G HN 0.897 nan 8.290 nan 0.000 0.509 73 G N -0.908 107.742 108.800 -0.250 0.000 2.528 73 G HA2 0.521 4.481 3.960 -0.000 0.000 0.289 73 G HA3 0.521 4.481 3.960 -0.000 0.000 0.289 73 G C -1.337 173.501 174.900 -0.102 0.000 1.192 73 G CA -0.951 44.075 45.100 -0.122 0.000 0.921 73 G HN 0.305 nan 8.290 nan 0.000 0.512 74 P HA -0.058 nan 4.420 nan 0.000 0.216 74 P C 1.434 178.723 177.300 -0.019 0.000 1.150 74 P CA 1.345 64.439 63.100 -0.010 0.000 0.837 74 P CB 0.221 31.946 31.700 0.041 0.000 0.786 75 K N -0.998 119.393 120.400 -0.016 0.000 2.432 75 K HA 0.015 4.335 4.320 -0.000 0.000 0.196 75 K C 0.216 176.798 176.600 -0.030 0.000 1.038 75 K CA 0.309 56.588 56.287 -0.014 0.000 0.986 75 K CB -0.276 32.222 32.500 -0.004 0.000 0.782 75 K HN 0.252 nan 8.250 nan 0.000 0.485 76 D N 1.620 121.988 120.400 -0.053 0.000 2.345 76 D HA -0.054 4.586 4.640 -0.000 0.000 0.247 76 D C 0.950 177.211 176.300 -0.065 0.000 1.108 76 D CA 0.127 54.088 54.000 -0.064 0.000 0.894 76 D CB 1.366 42.110 40.800 -0.094 0.000 1.203 76 D HN 0.069 nan 8.370 nan 0.000 0.430 77 E N 1.615 121.784 120.200 -0.051 0.000 2.058 77 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 77 E C 0.004 176.564 176.600 -0.067 0.000 0.997 77 E CA 0.999 57.372 56.400 -0.046 0.000 0.801 77 E CB 0.236 29.916 29.700 -0.034 0.000 0.746 77 E HN 0.354 nan 8.360 nan 0.000 0.450 78 E N 0.691 120.843 120.200 -0.080 0.000 2.129 78 E HA 0.085 4.435 4.350 -0.000 0.000 0.283 78 E C -0.766 175.736 176.600 -0.165 0.000 1.080 78 E CA -0.014 56.323 56.400 -0.106 0.000 0.867 78 E CB 0.147 29.790 29.700 -0.095 0.000 1.056 78 E HN 0.222 nan 8.360 nan 0.000 0.404 79 R N 2.118 122.507 120.500 -0.186 0.000 2.687 79 R HA 0.366 4.706 4.340 -0.000 0.000 0.265 79 R C -0.973 175.203 176.300 -0.207 0.000 1.048 79 R CA -0.905 55.033 56.100 -0.270 0.000 0.884 79 R CB 0.477 30.642 30.300 -0.223 0.000 1.258 79 R HN 0.432 nan 8.270 nan 0.000 0.469 80 H N 0.090 119.066 119.070 -0.156 0.000 2.679 80 H HA 0.081 4.637 4.556 -0.000 0.000 0.369 80 H C 1.105 176.307 175.328 -0.210 0.000 1.178 80 H CA -0.417 55.538 56.048 -0.154 0.000 1.419 80 H CB 1.480 31.213 29.762 -0.048 0.000 1.458 80 H HN 0.297 nan 8.280 nan 0.000 0.605 81 V N 2.175 121.973 119.914 -0.193 0.000 2.490 81 V HA -0.184 3.936 4.120 -0.000 0.000 0.250 81 V C 2.205 178.253 176.094 -0.077 0.000 1.061 81 V CA 2.293 64.423 62.300 -0.282 0.000 1.064 81 V CB -0.606 30.839 31.823 -0.630 0.000 0.670 81 V HN 1.047 nan 8.190 nan 0.000 0.461 82 G N -0.752 108.046 108.800 -0.002 0.000 3.026 82 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.208 82 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.208 82 G C 0.063 174.961 174.900 -0.003 0.000 1.169 82 G CA -0.157 44.972 45.100 0.048 0.000 0.788 82 G HN 0.431 nan 8.290 nan 0.000 0.533 83 D N 0.831 121.232 120.400 0.001 0.000 2.402 83 D HA 0.209 4.849 4.640 -0.000 0.000 0.235 83 D C 1.012 177.363 176.300 0.085 0.000 1.226 83 D CA 0.028 54.038 54.000 0.017 0.000 0.918 83 D CB 1.200 41.911 40.800 -0.148 0.000 1.043 83 D HN 0.119 nan 8.370 nan 0.000 0.506 84 L N 1.420 122.758 121.223 0.193 0.000 2.818 84 L HA 0.251 4.591 4.340 -0.000 0.000 0.243 84 L C 1.604 178.633 176.870 0.264 0.000 1.185 84 L CA -0.313 54.654 54.840 0.213 0.000 0.988 84 L CB -0.183 42.017 42.059 0.234 0.000 1.292 84 L HN 0.542 nan 8.230 nan 0.000 0.519 85 G N 1.142 110.098 108.800 0.260 0.000 2.561 85 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.289 85 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.289 85 G C -0.065 174.973 174.900 0.230 0.000 1.169 85 G CA -0.184 45.051 45.100 0.224 0.000 0.980 85 G HN 0.336 nan 8.290 nan 0.000 0.550 86 N N 0.039 118.834 118.700 0.159 0.000 2.292 86 N HA 0.620 5.360 4.740 -0.000 0.000 0.303 86 N C -0.005 175.531 175.510 0.043 0.000 1.140 86 N CA 0.256 53.377 53.050 0.118 0.000 0.788 86 N CB 2.340 40.875 38.487 0.079 0.000 1.361 86 N HN 1.203 nan 8.380 nan 0.000 0.489 87 V N -1.478 118.427 119.914 -0.014 0.000 2.881 87 V HA 0.723 4.843 4.120 -0.000 0.000 0.316 87 V C 0.047 176.134 176.094 -0.011 0.000 1.070 87 V CA -0.446 61.782 62.300 -0.120 0.000 0.976 87 V CB 1.671 33.277 31.823 -0.361 0.000 1.038 87 V HN 0.544 nan 8.190 nan 0.000 0.446 88 T N 2.788 117.329 114.554 -0.023 0.000 2.786 88 T HA 0.752 5.102 4.350 -0.000 0.000 0.283 88 T C 0.033 174.747 174.700 0.023 0.000 0.992 88 T CA 0.118 62.233 62.100 0.025 0.000 0.954 88 T CB 1.150 70.021 68.868 0.005 0.000 0.934 88 T HN 1.313 nan 8.240 nan 0.000 0.440 89 A N 3.510 126.378 122.820 0.080 0.000 2.331 89 A HA 0.613 4.933 4.320 -0.000 0.000 0.283 89 A C 0.408 178.012 177.584 0.033 0.000 1.142 89 A CA -0.822 51.238 52.037 0.038 0.000 0.812 89 A CB 0.237 19.268 19.000 0.051 0.000 1.074 89 A HN 0.869 nan 8.150 nan 0.000 0.497 90 D N 1.335 121.740 120.400 0.009 0.000 2.440 90 D HA 0.170 4.810 4.640 -0.000 0.000 0.269 90 D C 0.617 176.924 176.300 0.013 0.000 1.249 90 D CA -0.285 53.720 54.000 0.009 0.000 1.055 90 D CB 0.317 41.117 40.800 -0.000 0.000 1.104 90 D HN 0.423 nan 8.370 nan 0.000 0.561 91 K N -1.110 119.295 120.400 0.009 0.000 2.283 91 K HA -0.047 4.273 4.320 -0.000 0.000 0.202 91 K C 0.494 177.099 176.600 0.008 0.000 1.048 91 K CA 0.965 57.258 56.287 0.011 0.000 0.948 91 K CB -0.027 32.478 32.500 0.008 0.000 0.742 91 K HN 0.348 nan 8.250 nan 0.000 0.458 92 D N -0.275 120.126 120.400 0.002 0.000 2.339 92 D HA 0.049 4.688 4.640 -0.000 0.000 0.217 92 D C 0.956 177.252 176.300 -0.007 0.000 1.050 92 D CA 0.577 54.575 54.000 -0.002 0.000 0.856 92 D CB 0.766 41.563 40.800 -0.005 0.000 0.922 92 D HN 0.368 nan 8.370 nan 0.000 0.518 93 G N 0.377 109.173 108.800 -0.005 0.000 2.141 93 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.242 93 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.242 93 G C 0.283 175.159 174.900 -0.040 0.000 0.982 93 G CA 0.133 45.222 45.100 -0.019 0.000 0.662 93 G HN 0.278 nan 8.290 nan 0.000 0.527 94 V N 0.765 120.660 119.914 -0.031 0.000 2.427 94 V HA 0.772 4.892 4.120 -0.000 0.000 0.286 94 V C 0.577 176.644 176.094 -0.045 0.000 1.034 94 V CA -0.104 62.172 62.300 -0.041 0.000 0.893 94 V CB 1.650 33.456 31.823 -0.028 0.000 0.982 94 V HN 1.153 nan 8.190 nan 0.000 0.452 95 A N 3.538 126.316 122.820 -0.070 0.000 2.267 95 A HA 0.621 4.941 4.320 -0.000 0.000 0.315 95 A C -0.592 176.939 177.584 -0.089 0.000 1.297 95 A CA -0.611 51.377 52.037 -0.082 0.000 0.865 95 A CB 0.290 19.218 19.000 -0.120 0.000 1.165 95 A HN 0.740 nan 8.150 nan 0.000 0.513 96 D N 2.143 122.505 120.400 -0.063 0.000 2.316 96 D HA 0.379 5.019 4.640 -0.000 0.000 0.245 96 D C -0.240 176.018 176.300 -0.069 0.000 1.171 96 D CA 0.270 54.242 54.000 -0.047 0.000 0.856 96 D CB 1.610 42.399 40.800 -0.018 0.000 1.090 96 D HN 0.190 nan 8.370 nan 0.000 0.476 97 V N 1.981 121.844 119.914 -0.086 0.000 2.407 97 V HA 0.461 4.581 4.120 -0.000 0.000 0.278 97 V C 0.379 176.473 176.094 0.000 0.000 1.037 97 V CA -0.343 61.881 62.300 -0.126 0.000 0.900 97 V CB 1.521 33.184 31.823 -0.266 0.000 0.983 97 V HN 0.510 nan 8.190 nan 0.000 0.459 98 S N 5.988 121.690 115.700 0.002 0.000 2.511 98 S HA 0.646 5.116 4.470 -0.000 0.000 0.233 98 S C -1.045 173.581 174.600 0.043 0.000 1.104 98 S CA -0.384 57.850 58.200 0.058 0.000 1.129 98 S CB 0.151 63.368 63.200 0.028 0.000 1.159 98 S HN 0.559 nan 8.310 nan 0.000 0.451 99 I N 2.623 123.239 120.570 0.076 0.000 2.892 99 I HA 0.576 4.746 4.170 -0.000 0.000 0.306 99 I C -0.317 175.860 176.117 0.100 0.000 1.078 99 I CA -0.788 60.563 61.300 0.086 0.000 1.032 99 I CB 2.426 40.502 38.000 0.127 0.000 1.229 99 I HN 0.486 nan 8.210 nan 0.000 0.435 100 E N 2.448 122.701 120.200 0.089 0.000 2.256 100 E HA 0.446 4.796 4.350 -0.000 0.000 0.268 100 E C -1.881 174.776 176.600 0.095 0.000 0.877 100 E CA -0.512 55.942 56.400 0.091 0.000 0.757 100 E CB 2.195 31.933 29.700 0.063 0.000 1.183 100 E HN 0.490 nan 8.360 nan 0.000 0.418 101 D N 1.070 121.537 120.400 0.111 0.000 2.990 101 D HA 0.297 4.937 4.640 -0.000 0.000 0.227 101 D C -0.748 175.615 176.300 0.105 0.000 1.249 101 D CA -0.337 53.725 54.000 0.105 0.000 0.891 101 D CB 1.599 42.474 40.800 0.126 0.000 1.647 101 D HN 0.234 nan 8.370 nan 0.000 0.530 102 S N 1.418 117.169 115.700 0.084 0.000 2.568 102 S HA 0.119 4.589 4.470 -0.000 0.000 0.232 102 S C 1.135 175.796 174.600 0.102 0.000 0.975 102 S CA -0.291 57.962 58.200 0.088 0.000 0.949 102 S CB 0.648 63.888 63.200 0.067 0.000 0.829 102 S HN 0.380 nan 8.310 nan 0.000 0.479 103 V N 1.928 121.895 119.914 0.089 0.000 2.627 103 V HA 0.234 4.354 4.120 -0.000 0.000 0.239 103 V C 1.087 177.248 176.094 0.111 0.000 1.077 103 V CA 0.205 62.549 62.300 0.073 0.000 1.103 103 V CB -0.339 31.462 31.823 -0.037 0.000 0.802 103 V HN 0.578 nan 8.190 nan 0.000 0.482 104 I N -0.419 120.210 120.570 0.099 0.000 2.993 104 I HA 0.418 4.588 4.170 -0.000 0.000 0.286 104 I C 0.148 176.374 176.117 0.183 0.000 1.215 104 I CA 0.661 62.052 61.300 0.152 0.000 1.393 104 I CB 0.595 38.689 38.000 0.156 0.000 1.371 104 I HN 0.217 nan 8.210 nan 0.000 0.602 105 S N 3.239 119.048 115.700 0.182 0.000 2.638 105 S HA 0.559 5.029 4.470 -0.000 0.000 0.274 105 S C -0.147 174.494 174.600 0.069 0.000 1.157 105 S CA -0.927 57.354 58.200 0.135 0.000 0.826 105 S CB 1.657 64.941 63.200 0.141 0.000 1.139 105 S HN 0.706 nan 8.310 nan 0.000 0.474 106 L N 2.381 123.631 121.223 0.045 0.000 2.818 106 L HA 0.389 4.729 4.340 -0.000 0.000 0.243 106 L C 0.223 177.093 176.870 -0.000 0.000 1.185 106 L CA -0.086 54.750 54.840 -0.006 0.000 0.988 106 L CB -0.088 41.975 42.059 0.008 0.000 1.292 106 L HN 0.712 nan 8.230 nan 0.000 0.519 107 S N -2.019 113.693 115.700 0.021 0.000 2.611 107 S HA 0.773 5.243 4.470 -0.000 0.000 0.268 107 S C -0.059 174.555 174.600 0.023 0.000 1.156 107 S CA -0.157 58.052 58.200 0.014 0.000 0.817 107 S CB 1.852 65.060 63.200 0.012 0.000 1.122 107 S HN 0.340 nan 8.310 nan 0.000 0.466 108 G N 1.350 110.156 108.800 0.010 0.000 2.645 108 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.246 108 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.246 108 G C 0.174 175.084 174.900 0.017 0.000 1.322 108 G CA 0.524 45.621 45.100 -0.005 0.000 0.898 108 G HN 0.861 nan 8.290 nan 0.000 0.573 109 D N -0.147 120.231 120.400 -0.037 0.000 2.228 109 D HA -0.080 4.560 4.640 -0.000 0.000 0.203 109 D C 1.613 178.053 176.300 0.233 0.000 0.988 109 D CA 1.573 55.581 54.000 0.014 0.000 0.864 109 D CB -0.109 40.615 40.800 -0.127 0.000 0.928 109 D HN 0.621 nan 8.370 nan 0.000 0.469 110 H N -1.153 117.998 119.070 0.135 0.000 2.488 110 H HA 0.196 4.752 4.556 -0.000 0.000 0.294 110 H C 0.265 175.751 175.328 0.263 0.000 1.088 110 H CA -0.975 55.210 56.048 0.228 0.000 1.086 110 H CB 0.339 30.171 29.762 0.116 0.000 1.569 110 H HN -0.020 nan 8.280 nan 0.000 0.548 111 C N 2.391 121.842 119.300 0.252 0.000 2.634 111 C HA 0.032 4.492 4.460 -0.000 0.000 0.418 111 C C 2.001 176.921 174.990 -0.117 0.000 1.373 111 C CA -0.122 58.929 59.018 0.055 0.000 1.756 111 C CB -1.234 26.504 27.740 -0.004 0.000 2.589 111 C HN 0.735 nan 8.230 nan 0.000 0.602 112 I N 4.946 125.412 120.570 -0.173 0.000 4.018 112 I HA 0.325 4.495 4.170 -0.000 0.000 0.337 112 I C 0.331 176.243 176.117 -0.341 0.000 1.327 112 I CA -0.177 60.920 61.300 -0.338 0.000 1.100 112 I CB -0.377 37.468 38.000 -0.257 0.000 1.025 112 I HN 0.362 nan 8.210 nan 0.000 0.396 113 I N 3.581 123.993 120.570 -0.264 0.000 2.710 113 I HA 0.101 4.271 4.170 -0.000 0.000 0.286 113 I C 1.564 177.563 176.117 -0.196 0.000 1.181 113 I CA 1.529 62.695 61.300 -0.223 0.000 1.430 113 I CB -0.005 37.904 38.000 -0.151 0.000 1.367 113 I HN 0.602 nan 8.210 nan 0.000 0.577 114 G N 5.867 114.569 108.800 -0.163 0.000 2.179 114 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.260 114 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.260 114 G C 0.571 175.394 174.900 -0.129 0.000 0.977 114 G CA -0.088 44.940 45.100 -0.119 0.000 0.641 114 G HN 0.614 nan 8.290 nan 0.000 0.533 115 R N -0.513 119.871 120.500 -0.193 0.000 2.719 115 R HA 0.690 5.030 4.340 -0.000 0.000 0.233 115 R C -0.445 175.786 176.300 -0.115 0.000 1.257 115 R CA -0.253 55.735 56.100 -0.186 0.000 1.109 115 R CB 0.623 30.718 30.300 -0.341 0.000 1.447 115 R HN 0.116 nan 8.270 nan 0.000 0.537 116 T N 1.669 116.186 114.554 -0.061 0.000 2.779 116 T HA 0.298 4.648 4.350 -0.000 0.000 0.280 116 T C -0.854 173.840 174.700 -0.009 0.000 0.987 116 T CA -0.595 61.489 62.100 -0.026 0.000 0.966 116 T CB 1.066 69.932 68.868 -0.003 0.000 0.933 116 T HN 0.163 nan 8.240 nan 0.000 0.442 117 L N 5.189 126.395 121.223 -0.029 0.000 2.326 117 L HA 0.709 5.049 4.340 -0.000 0.000 0.278 117 L C -0.961 175.865 176.870 -0.075 0.000 1.092 117 L CA -0.085 54.723 54.840 -0.053 0.000 0.810 117 L CB 0.829 42.880 42.059 -0.014 0.000 1.153 117 L HN 0.429 nan 8.230 nan 0.000 0.439 118 V N 5.491 125.344 119.914 -0.101 0.000 2.638 118 V HA 0.489 4.609 4.120 -0.000 0.000 0.306 118 V C -0.735 175.295 176.094 -0.107 0.000 1.052 118 V CA -0.769 61.439 62.300 -0.153 0.000 0.885 118 V CB 1.951 33.592 31.823 -0.304 0.000 0.999 118 V HN 0.571 nan 8.190 nan 0.000 0.424 119 V N 4.720 124.595 119.914 -0.066 0.000 2.459 119 V HA 0.603 4.723 4.120 -0.000 0.000 0.295 119 V C -0.433 175.625 176.094 -0.059 0.000 1.029 119 V CA -0.171 62.176 62.300 0.079 0.000 0.874 119 V CB 1.433 33.347 31.823 0.151 0.000 0.985 119 V HN 0.920 nan 8.190 nan 0.000 0.438 120 H N 3.380 122.518 119.070 0.112 0.000 2.630 120 H HA 0.339 4.895 4.556 -0.000 0.000 0.343 120 H C 0.564 176.025 175.328 0.222 0.000 1.232 120 H CA -0.118 56.010 56.048 0.133 0.000 1.294 120 H CB 2.047 31.884 29.762 0.125 0.000 1.746 120 H HN 0.810 nan 8.280 nan 0.000 0.593 121 E N 0.845 121.244 120.200 0.331 0.000 2.046 121 E HA -0.060 4.290 4.350 -0.000 0.000 0.190 121 E C -0.277 176.433 176.600 0.184 0.000 0.982 121 E CA 1.037 57.590 56.400 0.256 0.000 0.800 121 E CB 0.403 30.203 29.700 0.167 0.000 0.756 121 E HN 0.403 nan 8.360 nan 0.000 0.449 122 K N -0.494 119.975 120.400 0.115 0.000 2.316 122 K HA 0.563 4.883 4.320 -0.000 0.000 0.234 122 K C -0.763 175.813 176.600 -0.040 0.000 1.054 122 K CA -0.650 55.624 56.287 -0.022 0.000 0.879 122 K CB 1.504 34.006 32.500 0.005 0.000 1.252 122 K HN 0.031 nan 8.250 nan 0.000 0.471 123 A N 1.103 123.879 122.820 -0.074 0.000 2.445 123 A HA 0.037 4.357 4.320 -0.000 0.000 0.242 123 A C -0.367 177.233 177.584 0.027 0.000 1.075 123 A CA 0.016 52.037 52.037 -0.027 0.000 0.777 123 A CB 0.087 19.068 19.000 -0.032 0.000 1.013 123 A HN 0.660 nan 8.150 nan 0.000 0.493 124 D N 1.057 121.504 120.400 0.078 0.000 2.277 124 D HA 0.169 4.809 4.640 -0.000 0.000 0.249 124 D C 0.159 176.532 176.300 0.121 0.000 1.134 124 D CA -0.262 53.821 54.000 0.139 0.000 0.863 124 D CB 1.114 42.086 40.800 0.286 0.000 1.143 124 D HN 0.525 nan 8.370 nan 0.000 0.458 125 D N 3.751 124.210 120.400 0.099 0.000 2.336 125 D HA -0.045 4.595 4.640 -0.000 0.000 0.229 125 D C 1.180 177.542 176.300 0.103 0.000 1.061 125 D CA -0.076 53.971 54.000 0.079 0.000 0.875 125 D CB -0.495 40.333 40.800 0.046 0.000 0.904 125 D HN 0.547 nan 8.370 nan 0.000 0.525 126 L N -1.667 119.662 121.223 0.176 0.000 4.496 126 L HA -0.222 4.118 4.340 -0.000 0.000 0.419 126 L C 1.268 178.182 176.870 0.073 0.000 1.139 126 L CA 0.199 55.109 54.840 0.116 0.000 0.975 126 L CB -2.167 39.920 42.059 0.047 0.000 2.099 126 L HN 0.442 nan 8.230 nan 0.000 0.818 127 G N 0.147 109.071 108.800 0.206 0.000 2.147 127 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.244 127 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.244 127 G C 0.447 175.374 174.900 0.044 0.000 1.005 127 G CA 0.674 45.863 45.100 0.149 0.000 0.713 127 G HN 0.559 nan 8.290 nan 0.000 0.515 128 K N -0.361 120.063 120.400 0.040 0.000 2.676 128 K HA 0.390 4.710 4.320 -0.000 0.000 0.205 128 K C 1.556 178.165 176.600 0.016 0.000 1.084 128 K CA 0.118 56.415 56.287 0.017 0.000 1.057 128 K CB 1.181 33.687 32.500 0.009 0.000 0.791 128 K HN 0.274 nan 8.250 nan 0.000 0.484 129 G N 0.734 109.546 108.800 0.020 0.000 3.189 129 G HA2 0.309 4.269 3.960 -0.000 0.000 0.225 129 G HA3 0.309 4.269 3.960 -0.000 0.000 0.225 129 G C 0.819 175.723 174.900 0.006 0.000 1.159 129 G CA 0.376 45.484 45.100 0.013 0.000 0.763 129 G HN 0.446 nan 8.290 nan 0.000 0.549 130 G N 1.462 110.264 108.800 0.005 0.000 2.728 130 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.269 130 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.269 130 G C 0.455 175.355 174.900 -0.000 0.000 1.334 130 G CA 0.485 45.586 45.100 0.001 0.000 0.974 130 G HN 1.671 nan 8.290 nan 0.000 0.550 131 N N 1.683 120.382 118.700 -0.002 0.000 1.800 131 N HA -0.179 4.561 4.740 -0.000 0.000 0.342 131 N C 0.791 176.297 175.510 -0.007 0.000 1.162 131 N CA 2.083 55.130 53.050 -0.004 0.000 0.836 131 N CB -0.179 38.306 38.487 -0.005 0.000 0.996 131 N HN 1.010 nan 8.380 nan 0.000 0.510 132 E N 0.215 120.410 120.200 -0.008 0.000 2.051 132 E HA -0.242 4.108 4.350 -0.000 0.000 0.192 132 E C 1.354 177.942 176.600 -0.019 0.000 0.991 132 E CA 1.581 57.975 56.400 -0.010 0.000 0.799 132 E CB -0.156 29.538 29.700 -0.009 0.000 0.748 132 E HN 0.746 nan 8.360 nan 0.000 0.449 133 E N 0.068 120.254 120.200 -0.024 0.000 2.130 133 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 133 E C 1.925 178.488 176.600 -0.060 0.000 0.998 133 E CA 1.492 57.867 56.400 -0.042 0.000 0.806 133 E CB -0.445 29.234 29.700 -0.035 0.000 0.738 133 E HN 0.121 nan 8.360 nan 0.000 0.459 134 S N -1.162 114.517 115.700 -0.035 0.000 2.400 134 S HA -0.170 4.300 4.470 -0.000 0.000 0.232 134 S C 1.912 176.511 174.600 -0.002 0.000 1.025 134 S CA 1.985 60.171 58.200 -0.024 0.000 0.993 134 S CB -0.690 62.515 63.200 0.008 0.000 0.808 134 S HN 0.625 nan 8.310 nan 0.000 0.478 135 T N -1.547 113.007 114.554 -0.000 0.000 3.085 135 T HA 0.160 4.510 4.350 -0.000 0.000 0.263 135 T C 1.366 176.091 174.700 0.042 0.000 1.127 135 T CA 0.620 62.732 62.100 0.020 0.000 1.103 135 T CB -0.109 68.762 68.868 0.004 0.000 0.921 135 T HN 0.508 nan 8.240 nan 0.000 0.510 136 K N 0.882 121.273 120.400 -0.015 0.000 2.325 136 K HA 0.159 4.479 4.320 -0.000 0.000 0.203 136 K C 2.337 178.778 176.600 -0.266 0.000 1.128 136 K CA 0.984 57.261 56.287 -0.016 0.000 0.931 136 K CB 0.297 32.740 32.500 -0.095 0.000 1.125 136 K HN 0.422 nan 8.250 nan 0.000 0.487 137 T N -3.367 110.938 114.554 -0.414 0.000 2.958 137 T HA 0.246 4.596 4.350 -0.000 0.000 0.256 137 T C 1.377 175.712 174.700 -0.609 0.000 0.983 137 T CA 0.431 62.187 62.100 -0.573 0.000 0.924 137 T CB 0.938 69.627 68.868 -0.297 0.000 1.136 137 T HN 0.305 nan 8.240 nan 0.000 0.506 138 G N 2.557 111.066 108.800 -0.485 0.000 2.143 138 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.248 138 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.248 138 G C 0.359 175.211 174.900 -0.079 0.000 0.991 138 G CA 0.076 45.050 45.100 -0.211 0.000 0.689 138 G HN 0.629 nan 8.290 nan 0.000 0.522 139 N N -1.918 116.727 118.700 -0.092 0.000 2.708 139 N HA -0.276 4.464 4.740 -0.000 0.000 0.249 139 N C 1.422 176.917 175.510 -0.026 0.000 1.097 139 N CA 1.460 54.484 53.050 -0.042 0.000 0.710 139 N CB -1.269 37.207 38.487 -0.018 0.000 1.032 139 N HN 1.569 nan 8.380 nan 0.000 0.551 140 A N -0.171 122.613 122.820 -0.060 0.000 2.235 140 A HA 0.404 4.724 4.320 -0.000 0.000 0.208 140 A C 1.604 179.215 177.584 0.045 0.000 1.172 140 A CA 1.534 53.537 52.037 -0.056 0.000 0.786 140 A CB -0.250 18.611 19.000 -0.232 0.000 0.804 140 A HN 1.080 nan 8.150 nan 0.000 0.479 141 G N -0.626 108.215 108.800 0.067 0.000 2.569 141 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.259 141 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.259 141 G C 0.405 175.463 174.900 0.264 0.000 1.263 141 G CA -0.088 45.092 45.100 0.133 0.000 0.928 141 G HN 0.881 nan 8.290 nan 0.000 0.572 142 S N 0.360 116.178 115.700 0.197 0.000 2.549 142 S HA 0.268 4.738 4.470 -0.000 0.000 0.278 142 S C 0.999 175.699 174.600 0.168 0.000 1.344 142 S CA 0.401 58.700 58.200 0.166 0.000 1.025 142 S CB 0.084 63.343 63.200 0.098 0.000 0.851 142 S HN 0.600 nan 8.310 nan 0.000 0.530 143 R N 2.930 123.444 120.500 0.023 0.000 2.230 143 R HA 0.255 4.594 4.340 -0.000 0.000 0.337 143 R C 0.681 176.925 176.300 -0.094 0.000 1.063 143 R CA -0.273 55.728 56.100 -0.165 0.000 0.935 143 R CB 0.267 30.448 30.300 -0.197 0.000 1.121 143 R HN 0.592 nan 8.270 nan 0.000 0.486 144 L N 1.238 122.414 121.223 -0.079 0.000 2.131 144 L HA 0.128 4.468 4.340 -0.000 0.000 0.206 144 L C 0.911 177.748 176.870 -0.055 0.000 1.087 144 L CA 0.786 55.602 54.840 -0.039 0.000 0.767 144 L CB -0.031 42.019 42.059 -0.015 0.000 0.917 144 L HN 0.591 nan 8.230 nan 0.000 0.441 145 A N -1.152 121.622 122.820 -0.077 0.000 2.606 145 A HA 0.620 4.940 4.320 -0.000 0.000 0.293 145 A C -1.133 176.404 177.584 -0.078 0.000 1.082 145 A CA -0.501 51.499 52.037 -0.061 0.000 0.685 145 A CB 1.382 20.358 19.000 -0.040 0.000 1.284 145 A HN 0.262 nan 8.150 nan 0.000 0.408 146 c N -1.063 117.500 118.600 -0.062 0.000 3.321 146 c HA 1.052 5.622 4.570 -0.000 0.000 0.329 146 c C 0.052 174.120 174.090 -0.037 0.000 1.394 146 c CA -0.061 56.229 56.329 -0.066 0.000 1.291 146 c CB 1.203 43.649 42.510 -0.106 0.000 1.606 146 c HN 2.483 nan 8.230 nan 0.000 0.463 147 G N -0.159 108.624 108.800 -0.028 0.000 2.646 147 G HA2 0.625 4.585 3.960 -0.000 0.000 0.291 147 G HA3 0.625 4.585 3.960 -0.000 0.000 0.291 147 G C -1.659 173.230 174.900 -0.019 0.000 1.445 147 G CA -0.475 44.615 45.100 -0.017 0.000 0.814 147 G HN 1.295 nan 8.290 nan 0.000 0.495 148 V N 1.210 121.111 119.914 -0.022 0.000 2.583 148 V HA 0.308 4.428 4.120 -0.000 0.000 0.287 148 V C 0.602 176.668 176.094 -0.046 0.000 1.051 148 V CA -0.371 61.907 62.300 -0.036 0.000 1.010 148 V CB 1.351 33.155 31.823 -0.033 0.000 0.988 148 V HN 0.545 nan 8.190 nan 0.000 0.478 149 I N 4.218 124.734 120.570 -0.090 0.000 2.436 149 I HA 0.394 4.564 4.170 -0.000 0.000 0.289 149 I C 0.972 177.012 176.117 -0.128 0.000 1.083 149 I CA 0.568 61.785 61.300 -0.138 0.000 1.372 149 I CB 0.561 38.374 38.000 -0.311 0.000 1.408 149 I HN 0.752 nan 8.210 nan 0.000 0.516 150 G N 6.606 115.357 108.800 -0.081 0.000 2.454 150 G HA2 0.670 4.630 3.960 -0.000 0.000 0.329 150 G HA3 0.670 4.630 3.960 -0.000 0.000 0.329 150 G C -0.449 174.418 174.900 -0.055 0.000 1.177 150 G CA -0.809 44.254 45.100 -0.062 0.000 0.951 150 G HN 0.468 nan 8.290 nan 0.000 0.485 151 I N 1.069 121.612 120.570 -0.044 0.000 2.556 151 I HA 0.370 4.540 4.170 -0.000 0.000 0.284 151 I C 0.840 176.952 176.117 -0.007 0.000 1.114 151 I CA 0.069 61.353 61.300 -0.027 0.000 1.418 151 I CB 1.193 39.179 38.000 -0.024 0.000 1.394 151 I HN 0.499 nan 8.210 nan 0.000 0.552 152 A N 6.185 129.011 122.820 0.009 0.000 2.384 152 A HA 0.471 4.791 4.320 -0.000 0.000 0.312 152 A C -0.368 177.232 177.584 0.027 0.000 1.113 152 A CA -0.600 51.448 52.037 0.018 0.000 0.779 152 A CB 1.446 20.460 19.000 0.023 0.000 1.307 152 A HN 0.723 nan 8.150 nan 0.000 0.436 153 Q N 0.000 119.816 119.800 0.027 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.822 55.803 0.031 0.000 1.022 153 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481