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 1pu0_1_A 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 0.000 177.622 177.584 0.064 0.000 1.274 1 A CA 0.000 52.072 52.037 0.059 0.000 0.836 1 A CB 0.000 19.043 19.000 0.071 0.000 0.831 2 T N 2.492 117.087 114.554 0.068 0.000 2.909 2 T HA 0.555 4.905 4.350 0.000 0.000 0.289 2 T C -0.076 174.680 174.700 0.092 0.000 1.005 2 T CA 0.021 62.158 62.100 0.062 0.000 1.084 2 T CB 0.632 69.527 68.868 0.045 0.000 0.975 2 T HN 0.564 nan 8.240 nan 0.000 0.509 3 K N 0.853 121.302 120.400 0.082 0.000 2.426 3 K HA 0.785 5.105 4.320 0.000 0.000 0.251 3 K C -0.902 175.742 176.600 0.072 0.000 0.941 3 K CA -0.860 55.493 56.287 0.110 0.000 0.808 3 K CB 2.456 35.023 32.500 0.112 0.000 1.265 3 K HN 0.667 nan 8.250 nan 0.000 0.432 4 A N 1.125 124.009 122.820 0.107 0.000 2.564 4 A HA 0.879 5.199 4.320 0.000 0.000 0.288 4 A C -1.658 176.022 177.584 0.161 0.000 1.164 4 A CA -0.750 51.323 52.037 0.061 0.000 0.712 4 A CB 2.054 20.990 19.000 -0.106 0.000 1.303 4 A HN 0.410 nan 8.150 nan 0.000 0.418 5 V N -1.119 118.869 119.914 0.122 0.000 3.147 5 V HA 0.645 4.766 4.120 0.000 0.000 0.299 5 V C -1.628 174.535 176.094 0.116 0.000 1.302 5 V CA -0.226 62.143 62.300 0.115 0.000 1.015 5 V CB 1.748 33.577 31.823 0.011 0.000 1.086 5 V HN 1.812 nan 8.190 nan 0.000 0.437 6 C N 5.466 124.834 119.300 0.113 0.000 2.551 6 C HA 0.778 5.238 4.460 0.000 0.000 0.332 6 C C -0.892 174.117 174.990 0.032 0.000 1.139 6 C CA -0.312 58.761 59.018 0.092 0.000 1.328 6 C CB 0.810 28.668 27.740 0.196 0.000 1.903 6 C HN 0.838 nan 8.230 nan 0.000 0.459 7 V N 7.521 127.442 119.914 0.012 0.000 2.364 7 V HA 0.371 4.491 4.120 0.000 0.000 0.272 7 V C 0.079 176.173 176.094 -0.000 0.000 1.036 7 V CA -0.148 62.150 62.300 -0.003 0.000 0.880 7 V CB 1.170 32.987 31.823 -0.010 0.000 0.991 7 V HN 0.750 nan 8.190 nan 0.000 0.460 8 L N 6.466 127.689 121.223 0.000 0.000 2.276 8 L HA 0.578 4.918 4.340 0.000 0.000 0.286 8 L C 0.101 176.962 176.870 -0.015 0.000 1.061 8 L CA -0.053 54.787 54.840 -0.001 0.000 0.807 8 L CB 0.835 42.903 42.059 0.016 0.000 1.177 8 L HN 0.594 nan 8.230 nan 0.000 0.429 9 K N 1.632 122.019 120.400 -0.021 0.000 2.536 9 K HA 0.853 5.174 4.320 0.000 0.000 0.269 9 K C -0.460 176.122 176.600 -0.031 0.000 0.965 9 K CA -0.835 55.437 56.287 -0.025 0.000 0.860 9 K CB 2.544 35.032 32.500 -0.021 0.000 1.423 9 K HN 0.666 nan 8.250 nan 0.000 0.438 10 G N -0.257 108.525 108.800 -0.030 0.000 2.706 10 G HA2 0.160 4.120 3.960 0.000 0.000 0.307 10 G HA3 0.160 4.120 3.960 0.000 0.000 0.307 10 G C -0.843 174.042 174.900 -0.025 0.000 1.307 10 G CA -0.483 44.597 45.100 -0.033 0.000 0.790 10 G HN 0.498 nan 8.290 nan 0.000 0.503 11 D N -0.245 120.141 120.400 -0.022 0.000 2.347 11 D HA 0.156 4.796 4.640 0.000 0.000 0.213 11 D C 1.451 177.743 176.300 -0.014 0.000 0.985 11 D CA 1.044 55.035 54.000 -0.016 0.000 0.879 11 D CB 0.611 41.404 40.800 -0.012 0.000 0.919 11 D HN 0.441 nan 8.370 nan 0.000 0.526 12 G N 0.965 109.754 108.800 -0.017 0.000 2.890 12 G HA2 0.315 4.275 3.960 0.000 0.000 0.189 12 G HA3 0.315 4.275 3.960 0.000 0.000 0.189 12 G C -1.674 173.214 174.900 -0.020 0.000 1.342 12 G CA -0.521 44.570 45.100 -0.015 0.000 1.026 12 G HN -0.102 nan 8.290 nan 0.000 0.579 13 P HA 0.141 nan 4.420 nan 0.000 0.245 13 P C 0.216 177.495 177.300 -0.035 0.000 1.206 13 P CA -0.017 63.068 63.100 -0.025 0.000 0.781 13 P CB 0.254 31.941 31.700 -0.022 0.000 0.994 14 V N 3.063 122.951 119.914 -0.043 0.000 2.521 14 V HA 0.096 4.216 4.120 0.000 0.000 0.286 14 V C 0.636 176.701 176.094 -0.048 0.000 1.034 14 V CA 0.457 62.721 62.300 -0.060 0.000 1.045 14 V CB -0.130 31.645 31.823 -0.079 0.000 0.974 14 V HN 0.324 nan 8.190 nan 0.000 0.480 15 Q N 3.974 123.746 119.800 -0.048 0.000 2.575 15 Q HA 0.852 5.192 4.340 0.000 0.000 0.290 15 Q C -0.504 175.473 176.000 -0.039 0.000 0.963 15 Q CA -0.831 54.949 55.803 -0.037 0.000 0.783 15 Q CB 2.706 31.427 28.738 -0.030 0.000 1.467 15 Q HN 0.817 nan 8.270 nan 0.000 0.402 16 G N 0.156 108.937 108.800 -0.031 0.000 2.356 16 G HA2 0.515 4.475 3.960 0.000 0.000 0.294 16 G HA3 0.515 4.475 3.960 0.000 0.000 0.294 16 G C -1.873 173.007 174.900 -0.034 0.000 1.423 16 G CA -0.842 44.235 45.100 -0.037 0.000 0.806 16 G HN 0.541 nan 8.290 nan 0.000 0.527 17 I N 0.853 121.391 120.570 -0.054 0.000 2.478 17 I HA 0.425 4.595 4.170 0.000 0.000 0.287 17 I C -0.906 175.131 176.117 -0.134 0.000 1.042 17 I CA -0.802 60.454 61.300 -0.074 0.000 1.067 17 I CB 1.993 39.949 38.000 -0.073 0.000 1.233 17 I HN 0.179 nan 8.210 nan 0.000 0.431 18 I N 5.603 126.083 120.570 -0.150 0.000 2.465 18 I HA 0.391 4.561 4.170 0.000 0.000 0.291 18 I C -0.410 175.427 176.117 -0.467 0.000 1.014 18 I CA -0.604 60.515 61.300 -0.302 0.000 1.093 18 I CB 1.737 39.629 38.000 -0.179 0.000 1.267 18 I HN 0.544 nan 8.210 nan 0.000 0.431 19 N N 5.899 124.089 118.700 -0.850 0.000 2.466 19 N HA 0.616 5.356 4.740 0.000 0.000 0.294 19 N C -1.243 173.634 175.510 -1.055 0.000 1.129 19 N CA -0.281 52.177 53.050 -0.987 0.000 0.931 19 N CB 2.262 39.744 38.487 -1.675 0.000 1.193 19 N HN 0.261 nan 8.380 nan 0.000 0.500 20 F N 0.013 119.729 119.950 -0.390 0.000 2.556 20 F HA 0.368 4.895 4.527 0.000 0.000 0.314 20 F C 0.331 176.196 175.800 0.109 0.000 1.106 20 F CA -0.792 57.170 58.000 -0.063 0.000 0.911 20 F CB 2.301 41.290 39.000 -0.019 0.000 1.190 20 F HN 0.339 nan 8.300 nan 0.000 0.448 21 E N 2.366 122.853 120.200 0.480 0.000 2.308 21 E HA 0.332 4.682 4.350 0.000 0.000 0.275 21 E C -1.805 174.951 176.600 0.260 0.000 0.890 21 E CA -0.705 55.920 56.400 0.376 0.000 0.754 21 E CB 2.153 32.129 29.700 0.461 0.000 1.207 21 E HN 0.720 nan 8.360 nan 0.000 0.426 22 Q N 4.455 124.361 119.800 0.176 0.000 2.414 22 Q HA 0.223 4.563 4.340 0.000 0.000 0.256 22 Q C -0.075 175.980 176.000 0.091 0.000 0.974 22 Q CA -0.657 55.222 55.803 0.127 0.000 0.723 22 Q CB 0.973 29.777 28.738 0.110 0.000 1.281 22 Q HN 0.436 nan 8.270 nan 0.000 0.470 23 K N 1.108 121.554 120.400 0.076 0.000 2.057 23 K HA 0.020 4.340 4.320 0.000 0.000 0.206 23 K C -0.031 176.596 176.600 0.044 0.000 1.050 23 K CA 1.248 57.568 56.287 0.055 0.000 0.935 23 K CB 0.406 32.930 32.500 0.041 0.000 0.715 23 K HN 0.564 nan 8.250 nan 0.000 0.439 24 E N -0.245 119.981 120.200 0.044 0.000 2.238 24 E HA 0.112 4.462 4.350 0.000 0.000 0.267 24 E C 0.571 177.193 176.600 0.038 0.000 0.887 24 E CA -0.177 56.244 56.400 0.035 0.000 0.769 24 E CB 1.853 31.570 29.700 0.029 0.000 1.187 24 E HN -0.001 nan 8.360 nan 0.000 0.416 25 S N 1.870 117.589 115.700 0.031 0.000 2.442 25 S HA -0.171 4.299 4.470 0.000 0.000 0.236 25 S C 0.893 175.511 174.600 0.031 0.000 1.007 25 S CA 1.264 59.483 58.200 0.030 0.000 0.965 25 S CB -0.226 62.986 63.200 0.021 0.000 0.773 25 S HN 0.538 nan 8.310 nan 0.000 0.504 26 N N 1.098 119.816 118.700 0.029 0.000 2.234 26 N HA 0.292 5.032 4.740 0.000 0.000 0.227 26 N C 0.387 175.917 175.510 0.033 0.000 1.151 26 N CA 0.159 53.226 53.050 0.029 0.000 0.865 26 N CB 0.017 38.516 38.487 0.021 0.000 1.066 26 N HN 0.413 nan 8.380 nan 0.000 0.515 27 G N 0.692 109.515 108.800 0.039 0.000 2.705 27 G HA2 0.605 4.566 3.960 0.000 0.000 0.299 27 G HA3 0.605 4.566 3.960 0.000 0.000 0.299 27 G C -2.838 172.095 174.900 0.056 0.000 1.315 27 G CA -1.404 43.722 45.100 0.042 0.000 1.045 27 G HN 0.043 nan 8.290 nan 0.000 0.517 28 P HA 0.370 nan 4.420 nan 0.000 0.276 28 P C -0.652 176.708 177.300 0.101 0.000 1.252 28 P CA -0.430 62.715 63.100 0.075 0.000 0.802 28 P CB 1.478 33.217 31.700 0.065 0.000 1.035 29 V N 1.801 121.794 119.914 0.131 0.000 2.435 29 V HA 0.269 4.390 4.120 0.000 0.000 0.290 29 V C 0.572 176.791 176.094 0.208 0.000 1.030 29 V CA -0.587 61.825 62.300 0.186 0.000 0.881 29 V CB 0.953 32.913 31.823 0.228 0.000 0.983 29 V HN 0.415 nan 8.190 nan 0.000 0.445 30 K N 3.355 123.901 120.400 0.242 0.000 2.234 30 K HA 0.633 4.953 4.320 0.000 0.000 0.282 30 K C -1.018 175.831 176.600 0.415 0.000 1.039 30 K CA -0.383 56.069 56.287 0.275 0.000 0.928 30 K CB 1.656 34.274 32.500 0.197 0.000 1.039 30 K HN 0.471 nan 8.250 nan 0.000 0.470 31 V N 4.086 124.187 119.914 0.313 0.000 2.444 31 V HA 0.538 4.658 4.120 0.000 0.000 0.294 31 V C -1.118 175.103 176.094 0.211 0.000 1.022 31 V CA -0.803 61.538 62.300 0.068 0.000 0.850 31 V CB 0.387 32.196 31.823 -0.023 0.000 0.992 31 V HN 0.941 nan 8.190 nan 0.000 0.426 32 W N 3.539 124.723 121.300 -0.192 0.000 3.248 32 W HA 0.920 5.580 4.660 0.000 0.000 0.311 32 W C -0.168 176.279 176.519 -0.121 0.000 1.258 32 W CA -0.031 57.242 57.345 -0.120 0.000 1.191 32 W CB 1.161 30.576 29.460 -0.074 0.000 1.389 32 W HN 0.980 nan 8.180 nan 0.000 0.561 33 G N 0.496 109.272 108.800 -0.040 0.000 2.455 33 G HA2 0.467 4.427 3.960 0.000 0.000 0.223 33 G HA3 0.467 4.427 3.960 0.000 0.000 0.223 33 G C -1.481 173.386 174.900 -0.055 0.000 1.226 33 G CA -0.128 44.895 45.100 -0.127 0.000 0.948 33 G HN 1.238 nan 8.290 nan 0.000 0.478 34 S N -1.147 114.506 115.700 -0.079 0.000 2.541 34 S HA 0.779 5.249 4.470 0.000 0.000 0.271 34 S C -1.538 173.012 174.600 -0.082 0.000 1.133 34 S CA -0.625 57.533 58.200 -0.070 0.000 0.876 34 S CB 1.287 64.464 63.200 -0.038 0.000 1.105 34 S HN 0.837 nan 8.310 nan 0.000 0.470 35 I N 3.727 124.240 120.570 -0.095 0.000 2.533 35 I HA 0.504 4.674 4.170 0.000 0.000 0.290 35 I C -0.340 175.725 176.117 -0.087 0.000 1.056 35 I CA -0.727 60.517 61.300 -0.093 0.000 1.057 35 I CB 2.216 40.142 38.000 -0.122 0.000 1.240 35 I HN 0.659 nan 8.210 nan 0.000 0.423 36 K N 2.896 123.253 120.400 -0.073 0.000 2.346 36 K HA 0.842 5.162 4.320 0.000 0.000 0.238 36 K C 0.568 177.126 176.600 -0.070 0.000 1.039 36 K CA -0.505 55.745 56.287 -0.063 0.000 0.861 36 K CB 1.872 34.347 32.500 -0.043 0.000 1.278 36 K HN 0.755 nan 8.250 nan 0.000 0.460 37 G N 0.081 108.846 108.800 -0.057 0.000 2.143 37 G HA2 -0.223 3.737 3.960 0.000 0.000 0.249 37 G HA3 -0.223 3.737 3.960 0.000 0.000 0.249 37 G C -0.241 174.614 174.900 -0.074 0.000 0.981 37 G CA 0.233 45.301 45.100 -0.053 0.000 0.665 37 G HN 0.363 nan 8.290 nan 0.000 0.528 38 L N 1.531 122.689 121.223 -0.108 0.000 2.379 38 L HA 0.566 4.906 4.340 0.000 0.000 0.269 38 L C 1.555 178.415 176.870 -0.017 0.000 1.084 38 L CA -0.320 54.416 54.840 -0.174 0.000 0.802 38 L CB 1.124 42.972 42.059 -0.352 0.000 1.175 38 L HN 0.344 nan 8.230 nan 0.000 0.448 39 T N -1.520 113.093 114.554 0.097 0.000 2.900 39 T HA 0.078 4.428 4.350 0.000 0.000 0.307 39 T C 0.036 174.863 174.700 0.212 0.000 1.065 39 T CA -0.758 61.434 62.100 0.153 0.000 1.105 39 T CB 0.853 69.815 68.868 0.156 0.000 0.979 39 T HN 0.643 nan 8.240 nan 0.000 0.544 40 E N 0.658 120.923 120.200 0.109 0.000 2.452 40 E HA 0.409 4.759 4.350 0.000 0.000 0.261 40 E C 0.674 177.314 176.600 0.066 0.000 0.987 40 E CA 0.575 57.025 56.400 0.083 0.000 0.926 40 E CB -0.490 29.234 29.700 0.040 0.000 0.934 40 E HN 1.135 nan 8.360 nan 0.000 0.452 41 G N 2.397 111.226 108.800 0.048 0.000 2.343 41 G HA2 -0.099 3.861 3.960 0.000 0.000 0.562 41 G HA3 -0.099 3.861 3.960 0.000 0.000 0.562 41 G C -1.080 173.770 174.900 -0.083 0.000 1.269 41 G CA -0.639 44.439 45.100 -0.036 0.000 1.011 41 G HN 0.550 nan 8.290 nan 0.000 0.498 42 L N 1.243 122.365 121.223 -0.168 0.000 2.371 42 L HA 0.553 4.894 4.340 0.000 0.000 0.272 42 L C 0.093 176.744 176.870 -0.364 0.000 1.124 42 L CA -0.659 54.096 54.840 -0.143 0.000 0.816 42 L CB 1.044 43.059 42.059 -0.073 0.000 1.129 42 L HN 0.546 nan 8.230 nan 0.000 0.448 43 H N 1.678 120.760 119.070 0.020 0.000 2.782 43 H HA 0.210 4.766 4.556 0.000 0.000 0.347 43 H C 0.026 175.399 175.328 0.075 0.000 1.038 43 H CA -0.675 55.406 56.048 0.056 0.000 1.255 43 H CB 1.960 31.747 29.762 0.041 0.000 1.623 43 H HN 0.772 nan 8.280 nan 0.000 0.525 44 G N 1.662 110.581 108.800 0.199 0.000 2.474 44 G HA2 0.148 4.108 3.960 0.000 0.000 0.233 44 G HA3 0.148 4.108 3.960 0.000 0.000 0.233 44 G C -0.926 174.016 174.900 0.070 0.000 1.278 44 G CA 0.248 45.397 45.100 0.083 0.000 0.861 44 G HN 0.397 nan 8.290 nan 0.000 0.567 45 F N 2.453 122.094 119.950 -0.516 0.000 2.831 45 F HA 0.470 4.997 4.527 0.000 0.000 0.346 45 F C -0.635 174.909 175.800 -0.427 0.000 1.224 45 F CA -0.965 56.844 58.000 -0.318 0.000 1.048 45 F CB 1.050 39.994 39.000 -0.095 0.000 1.339 45 F HN 0.670 nan 8.300 nan 0.000 0.514 46 H N 2.514 121.551 119.070 -0.054 0.000 2.980 46 H HA 0.680 5.236 4.556 0.000 0.000 0.367 46 H C -1.310 173.980 175.328 -0.063 0.000 1.206 46 H CA -1.374 54.597 56.048 -0.128 0.000 1.126 46 H CB 1.846 31.405 29.762 -0.339 0.000 1.838 46 H HN 0.199 nan 8.280 nan 0.000 0.552 47 V N 2.553 122.517 119.914 0.084 0.000 2.406 47 V HA 0.125 4.245 4.120 0.000 0.000 0.272 47 V C 0.184 176.368 176.094 0.150 0.000 1.043 47 V CA -0.326 62.032 62.300 0.097 0.000 0.915 47 V CB 0.099 31.950 31.823 0.046 0.000 0.988 47 V HN 0.704 nan 8.190 nan 0.000 0.466 48 H N 2.684 121.764 119.070 0.016 0.000 2.496 48 H HA 0.228 4.785 4.556 0.000 0.000 0.342 48 H C 0.836 176.096 175.328 -0.115 0.000 1.170 48 H CA -0.454 55.611 56.048 0.029 0.000 1.274 48 H CB 2.274 32.078 29.762 0.071 0.000 1.538 48 H HN 0.743 nan 8.280 nan 0.000 0.542 49 E N 1.767 121.884 120.200 -0.138 0.000 2.077 49 E HA -0.100 4.250 4.350 0.000 0.000 0.193 49 E C -0.478 175.723 176.600 -0.665 0.000 0.989 49 E CA 1.023 57.121 56.400 -0.504 0.000 0.800 49 E CB 0.269 29.441 29.700 -0.880 0.000 0.746 49 E HN 0.260 nan 8.360 nan 0.000 0.452 50 F N -0.696 119.267 119.950 0.022 0.000 2.450 50 F HA 0.435 4.962 4.527 0.000 0.000 0.332 50 F C 0.921 176.703 175.800 -0.030 0.000 1.093 50 F CA -0.788 57.202 58.000 -0.017 0.000 1.003 50 F CB 1.797 40.800 39.000 0.005 0.000 1.151 50 F HN -0.143 nan 8.300 nan 0.000 0.474 51 G N 1.239 110.111 108.800 0.120 0.000 3.717 51 G HA2 0.116 4.076 3.960 0.000 0.000 0.258 51 G HA3 0.116 4.076 3.960 0.000 0.000 0.258 51 G C -0.862 174.071 174.900 0.055 0.000 1.088 51 G CA -0.156 44.968 45.100 0.040 0.000 1.737 51 G HN 0.510 nan 8.290 nan 0.000 0.648 52 D N 0.363 120.817 120.400 0.090 0.000 2.441 52 D HA 0.101 4.741 4.640 0.000 0.000 0.231 52 D C 0.132 176.450 176.300 0.029 0.000 1.073 52 D CA -0.569 53.461 54.000 0.050 0.000 0.850 52 D CB 0.654 41.481 40.800 0.044 0.000 1.062 52 D HN 0.210 nan 8.370 nan 0.000 0.524 53 N N 2.591 121.296 118.700 0.008 0.000 2.238 53 N HA -0.055 4.685 4.740 0.000 0.000 0.222 53 N C 1.022 176.528 175.510 -0.007 0.000 1.133 53 N CA 0.091 53.139 53.050 -0.003 0.000 0.854 53 N CB 0.541 39.023 38.487 -0.009 0.000 1.041 53 N HN 0.433 nan 8.380 nan 0.000 0.510 54 T N -2.742 111.807 114.554 -0.007 0.000 2.962 54 T HA 0.022 4.372 4.350 0.000 0.000 0.270 54 T C 1.231 175.925 174.700 -0.011 0.000 1.088 54 T CA 0.816 62.909 62.100 -0.012 0.000 1.127 54 T CB -0.005 68.853 68.868 -0.017 0.000 0.883 54 T HN 0.164 nan 8.240 nan 0.000 0.493 55 A N 0.507 123.323 122.820 -0.008 0.000 2.793 55 A HA 0.743 5.063 4.320 0.000 0.000 0.301 55 A C 1.329 178.909 177.584 -0.008 0.000 1.172 55 A CA 0.039 52.072 52.037 -0.006 0.000 0.973 55 A CB -0.912 18.087 19.000 -0.003 0.000 1.164 55 A HN 1.052 nan 8.150 nan 0.000 0.542 56 G N -0.515 108.278 108.800 -0.012 0.000 2.566 56 G HA2 -0.385 3.575 3.960 0.000 0.000 0.280 56 G HA3 -0.385 3.575 3.960 0.000 0.000 0.280 56 G C 1.082 175.967 174.900 -0.026 0.000 1.225 56 G CA 0.285 45.373 45.100 -0.020 0.000 0.966 56 G HN 0.900 nan 8.290 nan 0.000 0.560 57 C N 0.463 119.738 119.300 -0.043 0.000 2.472 57 C HA 0.190 4.650 4.460 0.000 0.000 0.278 57 C C 3.041 178.004 174.990 -0.045 0.000 1.447 57 C CA 1.582 60.557 59.018 -0.072 0.000 1.773 57 C CB -1.542 26.124 27.740 -0.124 0.000 1.793 57 C HN 0.808 nan 8.230 nan 0.000 0.544 58 T N 1.671 116.216 114.554 -0.014 0.000 2.915 58 T HA -0.116 4.234 4.350 0.000 0.000 0.269 58 T C 1.812 176.538 174.700 0.042 0.000 1.071 58 T CA 1.842 63.952 62.100 0.016 0.000 1.132 58 T CB -0.287 68.590 68.868 0.015 0.000 0.878 58 T HN 0.762 nan 8.240 nan 0.000 0.479 59 S N 1.094 116.815 115.700 0.036 0.000 2.593 59 S HA 0.397 4.867 4.470 0.000 0.000 0.217 59 S C 2.023 176.699 174.600 0.127 0.000 0.966 59 S CA 0.222 58.454 58.200 0.054 0.000 0.914 59 S CB -0.164 63.047 63.200 0.018 0.000 0.776 59 S HN 0.471 nan 8.310 nan 0.000 0.523 60 A N 1.436 124.334 122.820 0.130 0.000 2.209 60 A HA 0.526 4.846 4.320 0.000 0.000 0.212 60 A C 1.512 179.313 177.584 0.362 0.000 1.158 60 A CA 0.538 52.697 52.037 0.204 0.000 0.742 60 A CB -1.128 17.909 19.000 0.061 0.000 0.790 60 A HN 1.305 nan 8.150 nan 0.000 0.472 61 G N -0.856 108.164 108.800 0.367 0.000 2.681 61 G HA2 -0.126 3.834 3.960 0.000 0.000 0.220 61 G HA3 -0.126 3.834 3.960 0.000 0.000 0.220 61 G C -2.644 172.447 174.900 0.318 0.000 1.353 61 G CA -0.303 45.037 45.100 0.399 0.000 0.872 61 G HN 0.435 nan 8.290 nan 0.000 0.557 62 P HA 0.275 nan 4.420 nan 0.000 0.289 62 P C 0.014 177.215 177.300 -0.165 0.000 1.299 62 P CA -0.438 62.656 63.100 -0.011 0.000 0.766 62 P CB 0.261 31.895 31.700 -0.110 0.000 1.226 63 H N -1.031 117.725 119.070 -0.524 0.000 2.972 63 H HA 0.005 4.561 4.556 0.000 0.000 0.343 63 H C 0.126 175.252 175.328 -0.337 0.000 1.054 63 H CA -0.463 55.248 56.048 -0.562 0.000 1.412 63 H CB -0.070 29.442 29.762 -0.416 0.000 1.385 63 H HN 0.351 nan 8.280 nan 0.000 0.600 64 F N 3.422 123.239 119.950 -0.222 0.000 2.557 64 F HA -0.070 4.457 4.527 0.000 0.000 0.384 64 F C 0.374 176.052 175.800 -0.204 0.000 1.057 64 F CA -0.183 57.683 58.000 -0.223 0.000 1.169 64 F CB 0.173 39.074 39.000 -0.164 0.000 1.070 64 F HN 0.520 nan 8.300 nan 0.000 0.554 65 N N 8.313 126.702 118.700 -0.520 0.000 2.687 65 N HA 0.268 5.008 4.740 0.000 0.000 0.275 65 N C -2.024 173.179 175.510 -0.511 0.000 1.789 65 N CA -1.722 51.027 53.050 -0.502 0.000 0.806 65 N CB 0.510 38.733 38.487 -0.439 0.000 1.256 65 N HN 0.269 nan 8.380 nan 0.000 0.500 66 P HA -0.052 nan 4.420 nan 0.000 0.222 66 P C 0.748 177.813 177.300 -0.392 0.000 1.147 66 P CA 0.796 63.526 63.100 -0.618 0.000 0.790 66 P CB 0.577 31.629 31.700 -1.081 0.000 0.780 67 L N -1.143 119.889 121.223 -0.319 0.000 2.640 67 L HA 0.180 4.520 4.340 0.000 0.000 0.230 67 L C 0.345 177.153 176.870 -0.104 0.000 1.123 67 L CA -0.080 54.658 54.840 -0.169 0.000 0.900 67 L CB -0.472 41.506 42.059 -0.135 0.000 1.146 67 L HN -0.178 nan 8.230 nan 0.000 0.484 68 S N 0.701 116.333 115.700 -0.113 0.000 3.797 68 S HA -0.162 4.308 4.470 0.000 0.000 0.374 68 S C 0.389 174.980 174.600 -0.016 0.000 0.970 68 S CA 0.632 58.795 58.200 -0.062 0.000 1.177 68 S CB -1.095 62.076 63.200 -0.049 0.000 0.891 68 S HN 0.500 nan 8.310 nan 0.000 0.491 69 R N 0.249 120.764 120.500 0.024 0.000 2.810 69 R HA 0.562 4.903 4.340 0.000 0.000 0.245 69 R C 0.242 176.596 176.300 0.090 0.000 1.168 69 R CA -1.010 55.108 56.100 0.031 0.000 1.096 69 R CB 0.863 31.157 30.300 -0.009 0.000 1.259 69 R HN 0.131 nan 8.270 nan 0.000 0.518 70 K N 0.505 120.898 120.400 -0.012 0.000 2.168 70 K HA 0.062 4.382 4.320 0.000 0.000 0.258 70 K C -0.286 176.076 176.600 -0.397 0.000 1.010 70 K CA -0.284 55.964 56.287 -0.066 0.000 0.929 70 K CB 0.437 32.902 32.500 -0.059 0.000 0.998 70 K HN 0.413 nan 8.250 nan 0.000 0.479 71 H N -0.319 118.366 119.070 -0.642 0.000 2.897 71 H HA 0.246 4.802 4.556 0.000 0.000 0.347 71 H C 0.057 175.166 175.328 -0.364 0.000 1.068 71 H CA 1.151 56.703 56.048 -0.826 0.000 1.426 71 H CB 0.476 30.023 29.762 -0.358 0.000 1.410 71 H HN 0.640 nan 8.280 nan 0.000 0.597 72 G N 1.850 110.104 108.800 -0.909 0.000 2.749 72 G HA2 0.497 4.457 3.960 0.000 0.000 0.300 72 G HA3 0.497 4.457 3.960 0.000 0.000 0.300 72 G C -0.353 174.238 174.900 -0.516 0.000 1.352 72 G CA -0.544 44.232 45.100 -0.541 0.000 0.789 72 G HN 0.886 nan 8.290 nan 0.000 0.509 73 G N -0.786 107.874 108.800 -0.234 0.000 2.537 73 G HA2 0.515 4.475 3.960 0.000 0.000 0.273 73 G HA3 0.515 4.475 3.960 0.000 0.000 0.273 73 G C -1.049 173.806 174.900 -0.075 0.000 1.189 73 G CA -0.865 44.167 45.100 -0.113 0.000 0.881 73 G HN 0.330 nan 8.290 nan 0.000 0.535 74 P HA -0.021 nan 4.420 nan 0.000 0.222 74 P C 1.094 178.395 177.300 0.001 0.000 1.147 74 P CA 0.928 64.035 63.100 0.011 0.000 0.790 74 P CB 0.326 32.059 31.700 0.055 0.000 0.780 75 K N -0.314 120.083 120.400 -0.005 0.000 2.387 75 K HA 0.139 4.459 4.320 0.000 0.000 0.198 75 K C 0.045 176.634 176.600 -0.020 0.000 1.022 75 K CA -0.001 56.284 56.287 -0.005 0.000 1.128 75 K CB -0.286 32.215 32.500 0.002 0.000 0.853 75 K HN 0.215 nan 8.250 nan 0.000 0.523 76 D N 1.166 121.541 120.400 -0.040 0.000 2.304 76 D HA 0.011 4.651 4.640 0.000 0.000 0.247 76 D C 1.205 177.477 176.300 -0.048 0.000 1.089 76 D CA -0.158 53.812 54.000 -0.051 0.000 0.910 76 D CB 1.419 42.170 40.800 -0.081 0.000 1.199 76 D HN -0.132 nan 8.370 nan 0.000 0.426 77 E N 0.770 120.946 120.200 -0.040 0.000 2.107 77 E HA -0.152 4.198 4.350 0.000 0.000 0.191 77 E C 0.023 176.593 176.600 -0.049 0.000 0.982 77 E CA 0.620 56.998 56.400 -0.035 0.000 0.809 77 E CB 0.256 29.941 29.700 -0.026 0.000 0.756 77 E HN 0.402 nan 8.360 nan 0.000 0.459 78 E N 1.168 121.330 120.200 -0.062 0.000 1.996 78 E HA 0.092 4.443 4.350 0.000 0.000 0.280 78 E C -0.660 175.863 176.600 -0.129 0.000 1.092 78 E CA -0.195 56.157 56.400 -0.080 0.000 0.862 78 E CB -0.056 29.599 29.700 -0.075 0.000 1.066 78 E HN 0.097 nan 8.360 nan 0.000 0.396 79 R N 2.154 122.575 120.500 -0.131 0.000 2.710 79 R HA 0.417 4.757 4.340 0.000 0.000 0.270 79 R C -0.822 175.407 176.300 -0.118 0.000 1.021 79 R CA -0.959 55.021 56.100 -0.201 0.000 0.889 79 R CB 0.589 30.795 30.300 -0.158 0.000 1.243 79 R HN 0.399 nan 8.270 nan 0.000 0.464 80 H N 0.151 119.174 119.070 -0.078 0.000 2.897 80 H HA 0.015 4.571 4.556 0.000 0.000 0.347 80 H C 1.147 176.409 175.328 -0.109 0.000 1.068 80 H CA -0.428 55.567 56.048 -0.088 0.000 1.426 80 H CB 1.334 31.101 29.762 0.009 0.000 1.410 80 H HN 0.284 nan 8.280 nan 0.000 0.597 81 V N 3.007 122.873 119.914 -0.079 0.000 2.469 81 V HA -0.222 3.898 4.120 0.000 0.000 0.251 81 V C 2.277 178.405 176.094 0.057 0.000 1.064 81 V CA 2.276 64.528 62.300 -0.080 0.000 1.066 81 V CB -0.650 30.998 31.823 -0.293 0.000 0.667 81 V HN 1.070 nan 8.190 nan 0.000 0.461 82 G N -0.777 108.082 108.800 0.098 0.000 2.848 82 G HA2 -0.066 3.894 3.960 0.000 0.000 0.208 82 G HA3 -0.066 3.894 3.960 0.000 0.000 0.208 82 G C 0.181 175.149 174.900 0.112 0.000 1.152 82 G CA -0.104 45.084 45.100 0.145 0.000 0.789 82 G HN 0.451 nan 8.290 nan 0.000 0.531 83 D N 0.761 121.232 120.400 0.118 0.000 2.359 83 D HA 0.207 4.847 4.640 0.000 0.000 0.250 83 D C 0.939 177.325 176.300 0.143 0.000 1.264 83 D CA 0.038 54.125 54.000 0.146 0.000 0.911 83 D CB 1.346 42.144 40.800 -0.005 0.000 1.056 83 D HN 0.108 nan 8.370 nan 0.000 0.499 84 L N 1.599 122.935 121.223 0.189 0.000 2.818 84 L HA 0.251 4.591 4.340 0.000 0.000 0.243 84 L C 1.544 178.549 176.870 0.225 0.000 1.185 84 L CA -0.311 54.638 54.840 0.183 0.000 0.988 84 L CB -0.150 42.012 42.059 0.173 0.000 1.292 84 L HN 0.565 nan 8.230 nan 0.000 0.519 85 G N 1.082 110.009 108.800 0.210 0.000 2.514 85 G HA2 -0.265 3.696 3.960 0.000 0.000 0.265 85 G HA3 -0.265 3.696 3.960 0.000 0.000 0.265 85 G C -0.157 174.844 174.900 0.168 0.000 1.150 85 G CA -0.323 44.880 45.100 0.172 0.000 0.959 85 G HN 0.312 nan 8.290 nan 0.000 0.556 86 N N 0.156 118.928 118.700 0.121 0.000 2.272 86 N HA 0.609 5.350 4.740 0.000 0.000 0.305 86 N C 0.077 175.594 175.510 0.011 0.000 1.103 86 N CA 0.256 53.356 53.050 0.083 0.000 0.791 86 N CB 2.302 40.822 38.487 0.054 0.000 1.356 86 N HN 1.209 nan 8.380 nan 0.000 0.486 87 V N -1.235 118.643 119.914 -0.059 0.000 2.834 87 V HA 0.724 4.844 4.120 0.000 0.000 0.313 87 V C 0.081 176.156 176.094 -0.033 0.000 1.060 87 V CA -0.366 61.837 62.300 -0.161 0.000 0.989 87 V CB 1.605 33.178 31.823 -0.417 0.000 1.041 87 V HN 0.554 nan 8.190 nan 0.000 0.459 88 T N 2.903 117.435 114.554 -0.036 0.000 2.809 88 T HA 0.752 5.102 4.350 0.000 0.000 0.284 88 T C -0.028 174.683 174.700 0.020 0.000 0.992 88 T CA 0.092 62.200 62.100 0.013 0.000 0.957 88 T CB 1.171 70.038 68.868 -0.003 0.000 0.942 88 T HN 1.311 nan 8.240 nan 0.000 0.439 89 A N 3.493 126.363 122.820 0.082 0.000 2.309 89 A HA 0.632 4.952 4.320 0.000 0.000 0.298 89 A C 0.385 177.991 177.584 0.037 0.000 1.165 89 A CA -0.838 51.230 52.037 0.052 0.000 0.821 89 A CB 0.260 19.315 19.000 0.092 0.000 1.102 89 A HN 0.863 nan 8.150 nan 0.000 0.500 90 D N 1.200 121.608 120.400 0.014 0.000 2.440 90 D HA 0.095 4.736 4.640 0.000 0.000 0.269 90 D C 1.004 177.313 176.300 0.014 0.000 1.249 90 D CA -0.134 53.872 54.000 0.010 0.000 1.055 90 D CB 0.371 41.171 40.800 0.001 0.000 1.104 90 D HN 0.533 nan 8.370 nan 0.000 0.561 91 K N -1.237 119.169 120.400 0.010 0.000 2.439 91 K HA -0.051 4.269 4.320 0.000 0.000 0.197 91 K C 0.061 176.666 176.600 0.008 0.000 1.041 91 K CA 0.709 57.003 56.287 0.011 0.000 0.970 91 K CB -0.095 32.410 32.500 0.007 0.000 0.773 91 K HN 0.192 nan 8.250 nan 0.000 0.479 92 D N 1.032 121.434 120.400 0.004 0.000 2.340 92 D HA 0.051 4.691 4.640 0.000 0.000 0.220 92 D C 0.823 177.121 176.300 -0.004 0.000 1.039 92 D CA 0.845 54.845 54.000 -0.000 0.000 0.866 92 D CB 0.644 41.442 40.800 -0.003 0.000 0.913 92 D HN 0.527 nan 8.370 nan 0.000 0.523 93 G N 0.557 109.358 108.800 0.000 0.000 2.143 93 G HA2 -0.264 3.696 3.960 0.000 0.000 0.248 93 G HA3 -0.264 3.696 3.960 0.000 0.000 0.248 93 G C 0.224 175.107 174.900 -0.028 0.000 0.991 93 G CA 0.166 45.261 45.100 -0.007 0.000 0.689 93 G HN 0.278 nan 8.290 nan 0.000 0.522 94 V N 0.466 120.366 119.914 -0.023 0.000 2.417 94 V HA 0.798 4.918 4.120 0.000 0.000 0.291 94 V C 0.517 176.588 176.094 -0.038 0.000 1.024 94 V CA -0.294 61.985 62.300 -0.035 0.000 0.861 94 V CB 1.664 33.471 31.823 -0.026 0.000 0.985 94 V HN 1.133 nan 8.190 nan 0.000 0.436 95 A N 3.709 126.491 122.820 -0.064 0.000 2.271 95 A HA 0.640 4.960 4.320 0.000 0.000 0.317 95 A C -0.468 177.067 177.584 -0.082 0.000 1.245 95 A CA -0.598 51.393 52.037 -0.077 0.000 0.857 95 A CB 0.314 19.242 19.000 -0.121 0.000 1.175 95 A HN 0.769 nan 8.150 nan 0.000 0.512 96 D N 2.520 122.885 120.400 -0.059 0.000 2.329 96 D HA 0.369 5.009 4.640 0.000 0.000 0.232 96 D C -0.452 175.816 176.300 -0.053 0.000 1.088 96 D CA 0.096 54.071 54.000 -0.042 0.000 0.835 96 D CB 1.897 42.690 40.800 -0.013 0.000 1.078 96 D HN 0.203 nan 8.370 nan 0.000 0.495 97 V N 1.760 121.636 119.914 -0.064 0.000 2.481 97 V HA 0.459 4.579 4.120 0.000 0.000 0.286 97 V C 0.379 176.493 176.094 0.033 0.000 1.042 97 V CA -0.328 61.922 62.300 -0.084 0.000 0.928 97 V CB 1.576 33.284 31.823 -0.192 0.000 0.986 97 V HN 0.563 nan 8.190 nan 0.000 0.462 98 S N 6.071 121.793 115.700 0.037 0.000 2.614 98 S HA 0.665 5.135 4.470 0.000 0.000 0.259 98 S C -1.271 173.371 174.600 0.070 0.000 1.118 98 S CA -0.477 57.777 58.200 0.090 0.000 1.065 98 S CB 0.349 63.581 63.200 0.054 0.000 1.121 98 S HN 0.548 nan 8.310 nan 0.000 0.458 99 I N 3.005 123.639 120.570 0.107 0.000 2.730 99 I HA 0.558 4.728 4.170 0.000 0.000 0.298 99 I C -0.518 175.670 176.117 0.117 0.000 1.089 99 I CA -0.649 60.716 61.300 0.108 0.000 1.041 99 I CB 2.365 40.452 38.000 0.146 0.000 1.235 99 I HN 0.671 nan 8.210 nan 0.000 0.423 100 E N 3.708 123.967 120.200 0.098 0.000 2.234 100 E HA 0.454 4.804 4.350 0.000 0.000 0.266 100 E C -1.950 174.710 176.600 0.100 0.000 0.877 100 E CA -0.534 55.926 56.400 0.099 0.000 0.758 100 E CB 2.380 32.119 29.700 0.067 0.000 1.170 100 E HN 0.588 nan 8.360 nan 0.000 0.415 101 D N 1.329 121.799 120.400 0.116 0.000 2.819 101 D HA 0.227 4.867 4.640 0.000 0.000 0.232 101 D C -0.381 175.976 176.300 0.095 0.000 1.160 101 D CA -0.493 53.570 54.000 0.106 0.000 0.858 101 D CB 1.777 42.655 40.800 0.130 0.000 1.610 101 D HN 0.280 nan 8.370 nan 0.000 0.481 102 S N 1.316 117.060 115.700 0.073 0.000 2.593 102 S HA 0.171 4.641 4.470 0.000 0.000 0.236 102 S C 0.806 175.441 174.600 0.060 0.000 0.991 102 S CA -0.251 57.987 58.200 0.063 0.000 0.963 102 S CB 0.401 63.630 63.200 0.047 0.000 0.865 102 S HN 0.272 nan 8.310 nan 0.000 0.488 103 V N 1.914 121.866 119.914 0.064 0.000 2.690 103 V HA 0.334 4.454 4.120 0.000 0.000 0.240 103 V C 1.202 177.343 176.094 0.078 0.000 1.078 103 V CA 0.403 62.737 62.300 0.056 0.000 1.102 103 V CB -0.149 31.696 31.823 0.037 0.000 0.800 103 V HN 0.714 nan 8.190 nan 0.000 0.479 104 I N -1.011 119.619 120.570 0.100 0.000 3.060 104 I HA 0.486 4.656 4.170 0.000 0.000 0.285 104 I C 0.128 176.310 176.117 0.108 0.000 1.190 104 I CA 0.542 61.914 61.300 0.121 0.000 1.363 104 I CB 0.824 38.904 38.000 0.133 0.000 1.396 104 I HN 0.121 nan 8.210 nan 0.000 0.607 105 S N 2.696 118.455 115.700 0.098 0.000 2.579 105 S HA 0.546 5.016 4.470 0.000 0.000 0.272 105 S C 0.042 174.656 174.600 0.024 0.000 1.141 105 S CA -0.898 57.345 58.200 0.072 0.000 0.843 105 S CB 1.679 64.925 63.200 0.077 0.000 1.122 105 S HN 0.711 nan 8.310 nan 0.000 0.468 106 L N 2.323 123.553 121.223 0.012 0.000 2.607 106 L HA 0.321 4.661 4.340 0.000 0.000 0.228 106 L C 0.472 177.332 176.870 -0.017 0.000 1.123 106 L CA 0.023 54.846 54.840 -0.030 0.000 0.890 106 L CB -0.092 41.961 42.059 -0.010 0.000 1.103 106 L HN 0.700 nan 8.230 nan 0.000 0.468 107 S N -1.590 114.114 115.700 0.007 0.000 2.656 107 S HA 0.840 5.310 4.470 0.000 0.000 0.273 107 S C -0.174 174.435 174.600 0.015 0.000 1.168 107 S CA -0.218 57.985 58.200 0.005 0.000 0.817 107 S CB 2.185 65.389 63.200 0.006 0.000 1.146 107 S HN 0.259 nan 8.310 nan 0.000 0.475 108 G N 1.013 109.814 108.800 0.002 0.000 2.746 108 G HA2 -0.058 3.902 3.960 0.000 0.000 0.685 108 G HA3 -0.058 3.902 3.960 0.000 0.000 0.685 108 G C 0.153 175.042 174.900 -0.019 0.000 1.350 108 G CA 0.229 45.320 45.100 -0.014 0.000 0.837 108 G HN 1.305 nan 8.290 nan 0.000 0.564 109 D N -0.650 119.695 120.400 -0.092 0.000 2.265 109 D HA -0.139 4.501 4.640 0.000 0.000 0.208 109 D C 1.120 177.416 176.300 -0.007 0.000 0.977 109 D CA 1.822 55.750 54.000 -0.120 0.000 0.871 109 D CB -0.132 40.523 40.800 -0.242 0.000 0.925 109 D HN 0.773 nan 8.370 nan 0.000 0.485 110 H N -0.110 119.019 119.070 0.098 0.000 2.467 110 H HA 0.243 4.799 4.556 0.000 0.000 0.275 110 H C 0.549 176.005 175.328 0.213 0.000 1.131 110 H CA -0.965 55.205 56.048 0.204 0.000 0.989 110 H CB 0.186 30.034 29.762 0.145 0.000 1.696 110 H HN 0.240 nan 8.280 nan 0.000 0.574 111 C N 0.260 119.667 119.300 0.178 0.000 2.563 111 C HA 0.216 4.676 4.460 0.000 0.000 0.358 111 C C 1.998 176.951 174.990 -0.063 0.000 1.336 111 C CA -0.580 58.478 59.018 0.066 0.000 2.454 111 C CB -0.234 27.508 27.740 0.003 0.000 2.448 111 C HN 0.749 nan 8.230 nan 0.000 0.670 112 I N -0.374 120.113 120.570 -0.138 0.000 3.883 112 I HA 0.376 4.546 4.170 0.000 0.000 0.326 112 I C 0.472 176.401 176.117 -0.313 0.000 1.283 112 I CA -0.195 60.931 61.300 -0.289 0.000 1.161 112 I CB -0.513 37.343 38.000 -0.239 0.000 1.012 112 I HN 0.568 nan 8.210 nan 0.000 0.421 113 I N 3.257 123.680 120.570 -0.244 0.000 2.648 113 I HA 0.173 4.343 4.170 0.000 0.000 0.284 113 I C 1.520 177.529 176.117 -0.181 0.000 1.153 113 I CA 1.358 62.531 61.300 -0.213 0.000 1.426 113 I CB 0.697 38.605 38.000 -0.152 0.000 1.381 113 I HN 0.533 nan 8.210 nan 0.000 0.571 114 G N 4.907 113.615 108.800 -0.154 0.000 2.179 114 G HA2 -0.236 3.724 3.960 0.000 0.000 0.260 114 G HA3 -0.236 3.724 3.960 0.000 0.000 0.260 114 G C 0.424 175.245 174.900 -0.132 0.000 0.977 114 G CA -0.220 44.811 45.100 -0.116 0.000 0.641 114 G HN 0.598 nan 8.290 nan 0.000 0.533 115 R N -0.546 119.838 120.500 -0.194 0.000 2.719 115 R HA 0.697 5.037 4.340 0.000 0.000 0.233 115 R C -0.525 175.701 176.300 -0.124 0.000 1.257 115 R CA -0.329 55.648 56.100 -0.205 0.000 1.109 115 R CB 0.736 30.808 30.300 -0.379 0.000 1.447 115 R HN 0.111 nan 8.270 nan 0.000 0.537 116 T N 1.657 116.168 114.554 -0.073 0.000 2.779 116 T HA 0.295 4.645 4.350 0.000 0.000 0.280 116 T C -0.933 173.756 174.700 -0.017 0.000 0.987 116 T CA -0.584 61.495 62.100 -0.034 0.000 0.966 116 T CB 1.065 69.925 68.868 -0.012 0.000 0.933 116 T HN 0.145 nan 8.240 nan 0.000 0.442 117 L N 5.465 126.668 121.223 -0.033 0.000 2.292 117 L HA 0.672 5.012 4.340 0.000 0.000 0.284 117 L C -0.917 175.911 176.870 -0.070 0.000 1.065 117 L CA -0.108 54.699 54.840 -0.054 0.000 0.806 117 L CB 0.778 42.824 42.059 -0.022 0.000 1.175 117 L HN 0.416 nan 8.230 nan 0.000 0.431 118 V N 5.638 125.503 119.914 -0.081 0.000 2.656 118 V HA 0.547 4.667 4.120 0.000 0.000 0.307 118 V C -0.629 175.470 176.094 0.009 0.000 1.051 118 V CA -0.785 61.443 62.300 -0.120 0.000 0.893 118 V CB 1.920 33.539 31.823 -0.340 0.000 0.999 118 V HN 0.564 nan 8.190 nan 0.000 0.426 119 V N 4.469 124.395 119.914 0.020 0.000 2.555 119 V HA 0.609 4.729 4.120 0.000 0.000 0.302 119 V C -0.574 175.527 176.094 0.012 0.000 1.038 119 V CA -0.198 62.195 62.300 0.155 0.000 0.887 119 V CB 1.580 33.500 31.823 0.162 0.000 0.991 119 V HN 0.929 nan 8.190 nan 0.000 0.434 120 H N 3.187 122.343 119.070 0.144 0.000 2.615 120 H HA 0.335 4.891 4.556 0.000 0.000 0.346 120 H C 0.600 176.071 175.328 0.239 0.000 1.200 120 H CA -0.009 56.140 56.048 0.168 0.000 1.264 120 H CB 2.163 32.046 29.762 0.202 0.000 1.699 120 H HN 0.848 nan 8.280 nan 0.000 0.567 121 E N 1.070 121.472 120.200 0.336 0.000 2.038 121 E HA -0.126 4.224 4.350 0.000 0.000 0.195 121 E C -0.320 176.448 176.600 0.279 0.000 1.000 121 E CA 1.368 57.933 56.400 0.275 0.000 0.803 121 E CB 0.336 30.149 29.700 0.187 0.000 0.750 121 E HN 0.411 nan 8.360 nan 0.000 0.448 122 K N -0.794 119.721 120.400 0.191 0.000 2.346 122 K HA 0.568 4.888 4.320 0.000 0.000 0.238 122 K C -0.805 175.801 176.600 0.009 0.000 1.039 122 K CA -0.607 55.703 56.287 0.039 0.000 0.861 122 K CB 1.557 34.086 32.500 0.048 0.000 1.278 122 K HN 0.055 nan 8.250 nan 0.000 0.460 123 A N 1.120 123.908 122.820 -0.052 0.000 2.483 123 A HA 0.007 4.327 4.320 0.000 0.000 0.238 123 A C -0.242 177.371 177.584 0.048 0.000 1.070 123 A CA 0.120 52.147 52.037 -0.017 0.000 0.770 123 A CB -0.003 18.978 19.000 -0.030 0.000 1.008 123 A HN 0.663 nan 8.150 nan 0.000 0.497 124 D N 1.006 121.463 120.400 0.094 0.000 2.277 124 D HA 0.170 4.810 4.640 0.000 0.000 0.249 124 D C 0.184 176.565 176.300 0.136 0.000 1.134 124 D CA -0.239 53.861 54.000 0.166 0.000 0.863 124 D CB 1.049 42.028 40.800 0.299 0.000 1.143 124 D HN 0.524 nan 8.370 nan 0.000 0.458 125 D N 3.812 124.286 120.400 0.122 0.000 2.336 125 D HA -0.051 4.589 4.640 0.000 0.000 0.229 125 D C 1.176 177.535 176.300 0.099 0.000 1.061 125 D CA -0.140 53.911 54.000 0.086 0.000 0.875 125 D CB -0.562 40.273 40.800 0.059 0.000 0.904 125 D HN 0.549 nan 8.370 nan 0.000 0.525 126 L N -1.152 120.164 121.223 0.155 0.000 4.001 126 L HA -0.249 4.091 4.340 0.000 0.000 0.413 126 L C 1.333 178.206 176.870 0.005 0.000 1.185 126 L CA 0.288 55.164 54.840 0.061 0.000 0.963 126 L CB -2.131 39.936 42.059 0.014 0.000 1.976 126 L HN 0.454 nan 8.230 nan 0.000 0.939 127 G N -1.083 107.805 108.800 0.146 0.000 2.159 127 G HA2 -0.283 3.677 3.960 0.000 0.000 0.256 127 G HA3 -0.283 3.677 3.960 0.000 0.000 0.256 127 G C 0.574 175.495 174.900 0.034 0.000 0.977 127 G CA 0.497 45.660 45.100 0.104 0.000 0.652 127 G HN 0.334 nan 8.290 nan 0.000 0.531 128 K N 0.517 120.937 120.400 0.032 0.000 2.498 128 K HA 0.347 4.667 4.320 0.000 0.000 0.207 128 K C 1.833 178.443 176.600 0.017 0.000 1.033 128 K CA 0.378 56.673 56.287 0.013 0.000 1.138 128 K CB 0.613 33.117 32.500 0.006 0.000 0.860 128 K HN 0.382 nan 8.250 nan 0.000 0.490 129 G N 0.630 109.444 108.800 0.024 0.000 2.920 129 G HA2 0.083 4.043 3.960 0.000 0.000 0.208 129 G HA3 0.083 4.043 3.960 0.000 0.000 0.208 129 G C 1.001 175.907 174.900 0.010 0.000 1.159 129 G CA 0.303 45.414 45.100 0.018 0.000 0.784 129 G HN 0.379 nan 8.290 nan 0.000 0.535 130 G N 0.100 108.904 108.800 0.008 0.000 2.179 130 G HA2 -0.258 3.702 3.960 0.000 0.000 0.257 130 G HA3 -0.258 3.702 3.960 0.000 0.000 0.257 130 G C 0.059 174.960 174.900 0.002 0.000 1.010 130 G CA 0.623 45.725 45.100 0.003 0.000 0.736 130 G HN 1.129 nan 8.290 nan 0.000 0.513 131 N N -1.942 116.759 118.700 0.002 0.000 2.525 131 N HA 0.477 5.217 4.740 0.000 0.000 0.270 131 N C 0.501 176.009 175.510 -0.005 0.000 1.321 131 N CA -0.669 52.381 53.050 -0.002 0.000 0.797 131 N CB 0.645 39.131 38.487 -0.002 0.000 1.529 131 N HN -0.054 nan 8.380 nan 0.000 0.491 132 E N -0.392 119.803 120.200 -0.007 0.000 2.204 132 E HA -0.212 4.138 4.350 0.000 0.000 0.195 132 E C 0.487 177.075 176.600 -0.021 0.000 0.990 132 E CA 1.093 57.486 56.400 -0.011 0.000 0.821 132 E CB 0.141 29.835 29.700 -0.010 0.000 0.750 132 E HN 0.698 nan 8.360 nan 0.000 0.477 133 E N 0.603 120.790 120.200 -0.023 0.000 2.106 133 E HA -0.135 4.215 4.350 0.000 0.000 0.192 133 E C 1.991 178.557 176.600 -0.056 0.000 0.984 133 E CA 1.153 57.528 56.400 -0.041 0.000 0.806 133 E CB -0.210 29.472 29.700 -0.031 0.000 0.750 133 E HN 0.028 nan 8.360 nan 0.000 0.458 134 S N -0.934 114.751 115.700 -0.025 0.000 2.382 134 S HA -0.135 4.335 4.470 0.000 0.000 0.228 134 S C 1.684 176.296 174.600 0.019 0.000 1.027 134 S CA 1.824 60.022 58.200 -0.003 0.000 0.991 134 S CB -0.562 62.651 63.200 0.022 0.000 0.823 134 S HN 0.505 nan 8.310 nan 0.000 0.469 135 T N -1.108 113.451 114.554 0.008 0.000 3.188 135 T HA 0.321 4.671 4.350 0.000 0.000 0.250 135 T C 1.180 175.894 174.700 0.023 0.000 1.077 135 T CA -0.090 62.027 62.100 0.029 0.000 0.967 135 T CB 0.342 69.214 68.868 0.006 0.000 1.006 135 T HN 0.342 nan 8.240 nan 0.000 0.552 136 K N 1.620 121.989 120.400 -0.051 0.000 2.309 136 K HA 0.034 4.354 4.320 0.000 0.000 0.210 136 K C 1.868 178.236 176.600 -0.388 0.000 1.114 136 K CA 1.221 57.443 56.287 -0.109 0.000 0.912 136 K CB 0.277 32.708 32.500 -0.115 0.000 1.198 136 K HN 0.353 nan 8.250 nan 0.000 0.471 137 T N -3.618 110.643 114.554 -0.488 0.000 3.043 137 T HA 0.254 4.605 4.350 0.000 0.000 0.272 137 T C 1.054 175.323 174.700 -0.718 0.000 0.990 137 T CA 0.609 62.281 62.100 -0.713 0.000 0.897 137 T CB 0.866 69.528 68.868 -0.344 0.000 1.111 137 T HN 0.400 nan 8.240 nan 0.000 0.529 138 G N 2.510 110.978 108.800 -0.554 0.000 2.148 138 G HA2 -0.333 3.627 3.960 0.000 0.000 0.254 138 G HA3 -0.333 3.627 3.960 0.000 0.000 0.254 138 G C 0.416 175.292 174.900 -0.040 0.000 0.981 138 G CA 0.089 45.108 45.100 -0.136 0.000 0.670 138 G HN 0.636 nan 8.290 nan 0.000 0.528 139 N N -2.112 116.543 118.700 -0.076 0.000 2.747 139 N HA -0.247 4.493 4.740 0.000 0.000 0.249 139 N C 1.300 176.810 175.510 -0.001 0.000 1.107 139 N CA 1.513 54.548 53.050 -0.024 0.000 0.707 139 N CB -1.364 37.123 38.487 0.001 0.000 1.054 139 N HN 1.596 nan 8.380 nan 0.000 0.555 140 A N -0.225 122.577 122.820 -0.030 0.000 2.251 140 A HA 0.479 4.799 4.320 0.000 0.000 0.209 140 A C 1.561 179.210 177.584 0.108 0.000 1.187 140 A CA 1.469 53.505 52.037 -0.003 0.000 0.823 140 A CB -0.116 18.803 19.000 -0.135 0.000 0.846 140 A HN 1.125 nan 8.150 nan 0.000 0.486 141 G N -0.072 108.801 108.800 0.122 0.000 2.569 141 G HA2 -0.147 3.813 3.960 0.000 0.000 0.259 141 G HA3 -0.147 3.813 3.960 0.000 0.000 0.259 141 G C 0.449 175.539 174.900 0.317 0.000 1.263 141 G CA 0.364 45.572 45.100 0.179 0.000 0.928 141 G HN 1.785 nan 8.290 nan 0.000 0.572 142 S N -0.199 115.635 115.700 0.222 0.000 2.589 142 S HA 0.522 4.992 4.470 0.000 0.000 0.265 142 S C 0.494 175.167 174.600 0.121 0.000 1.342 142 S CA 0.504 58.803 58.200 0.165 0.000 1.005 142 S CB 0.820 64.075 63.200 0.091 0.000 0.909 142 S HN 0.829 nan 8.310 nan 0.000 0.555 143 R N 1.611 122.091 120.500 -0.033 0.000 2.198 143 R HA 0.366 4.706 4.340 0.000 0.000 0.339 143 R C 0.423 176.646 176.300 -0.129 0.000 1.020 143 R CA -0.347 55.606 56.100 -0.244 0.000 0.864 143 R CB 0.448 30.581 30.300 -0.280 0.000 1.105 143 R HN 0.640 nan 8.270 nan 0.000 0.463 144 L N 1.324 122.480 121.223 -0.111 0.000 2.307 144 L HA 0.275 4.615 4.340 0.000 0.000 0.211 144 L C 0.747 177.575 176.870 -0.069 0.000 1.099 144 L CA 0.354 55.158 54.840 -0.060 0.000 0.816 144 L CB 0.115 42.149 42.059 -0.042 0.000 0.952 144 L HN 0.668 nan 8.230 nan 0.000 0.455 145 A N -0.834 121.933 122.820 -0.089 0.000 2.608 145 A HA 0.605 4.925 4.320 0.000 0.000 0.292 145 A C -1.235 176.303 177.584 -0.076 0.000 1.066 145 A CA -0.474 51.522 52.037 -0.068 0.000 0.676 145 A CB 1.204 20.175 19.000 -0.047 0.000 1.277 145 A HN 0.206 nan 8.150 nan 0.000 0.413 146 C N -0.851 118.414 119.300 -0.058 0.000 3.306 146 C HA 1.043 5.504 4.460 0.000 0.000 0.335 146 C C 0.017 174.987 174.990 -0.034 0.000 1.382 146 C CA 0.099 59.081 59.018 -0.060 0.000 1.254 146 C CB 1.183 28.859 27.740 -0.107 0.000 1.555 146 C HN 2.624 nan 8.230 nan 0.000 0.463 147 G N 0.065 108.849 108.800 -0.026 0.000 2.673 147 G HA2 0.631 4.591 3.960 0.000 0.000 0.292 147 G HA3 0.631 4.591 3.960 0.000 0.000 0.292 147 G C -1.541 173.347 174.900 -0.019 0.000 1.450 147 G CA -0.425 44.666 45.100 -0.016 0.000 0.837 147 G HN 1.397 nan 8.290 nan 0.000 0.505 148 V N 1.124 121.025 119.914 -0.021 0.000 2.614 148 V HA 0.279 4.399 4.120 0.000 0.000 0.291 148 V C 0.577 176.647 176.094 -0.041 0.000 1.049 148 V CA -0.246 62.033 62.300 -0.035 0.000 1.038 148 V CB 1.247 33.051 31.823 -0.031 0.000 0.980 148 V HN 0.530 nan 8.190 nan 0.000 0.481 149 I N 4.117 124.638 120.570 -0.083 0.000 2.379 149 I HA 0.450 4.620 4.170 0.000 0.000 0.290 149 I C 0.941 176.987 176.117 -0.118 0.000 1.063 149 I CA 0.550 61.777 61.300 -0.121 0.000 1.351 149 I CB 0.708 38.540 38.000 -0.280 0.000 1.410 149 I HN 0.758 nan 8.210 nan 0.000 0.505 150 G N 6.409 115.164 108.800 -0.074 0.000 2.511 150 G HA2 0.678 4.638 3.960 0.000 0.000 0.318 150 G HA3 0.678 4.638 3.960 0.000 0.000 0.318 150 G C -0.506 174.364 174.900 -0.050 0.000 1.210 150 G CA -0.816 44.249 45.100 -0.057 0.000 0.969 150 G HN 0.460 nan 8.290 nan 0.000 0.484 151 I N 1.154 121.700 120.570 -0.040 0.000 2.556 151 I HA 0.352 4.522 4.170 0.000 0.000 0.284 151 I C 0.902 177.016 176.117 -0.005 0.000 1.114 151 I CA 0.158 61.443 61.300 -0.024 0.000 1.418 151 I CB 1.138 39.125 38.000 -0.021 0.000 1.394 151 I HN 0.500 nan 8.210 nan 0.000 0.552 152 A N 6.222 129.048 122.820 0.010 0.000 2.350 152 A HA 0.499 4.819 4.320 0.000 0.000 0.318 152 A C -0.339 177.262 177.584 0.028 0.000 1.132 152 A CA -0.588 51.461 52.037 0.021 0.000 0.811 152 A CB 1.348 20.366 19.000 0.030 0.000 1.313 152 A HN 0.722 nan 8.150 nan 0.000 0.454 153 Q N 0.000 119.817 119.800 0.029 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 0.026 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481