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 3izb_1_M DATA FIRST_RESID 7 DATA SEQUENCE EQGSFQHILR LLNTNVDGNI KIVYALTTIK GVGRRYSNLV CKKADVDLHK DATA SEQUENCE RAGELTQEEL ERIVQIMQNP THYKIPAWFL NRQNDITDGK DYHTLANNVE DATA SEQUENCE SKLRDDLERL KKIRAHRGIR HFWGLRVRGQ HTKTTGRRRA 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.615 176.600 0.025 0.000 1.382 7 E CA 0.000 56.411 56.400 0.018 0.000 0.976 7 E CB 0.000 29.708 29.700 0.014 0.000 0.812 8 Q N 0.063 119.887 119.800 0.040 0.000 0.857 8 Q HA 0.153 4.493 4.340 -0.000 0.000 0.838 8 Q C 1.299 177.349 176.000 0.084 0.000 0.873 8 Q CA 1.461 57.303 55.803 0.065 0.000 0.887 8 Q CB -0.210 28.579 28.738 0.086 0.000 1.045 8 Q HN 0.235 nan 8.270 nan 0.000 0.217 9 G N -2.319 106.551 108.800 0.117 0.000 3.942 9 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.219 9 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.219 9 G C 0.001 174.991 174.900 0.150 0.000 0.869 9 G CA 0.038 45.232 45.100 0.156 0.000 0.851 9 G HN 0.543 nan 8.290 nan 0.000 0.560 10 S N -0.690 115.087 115.700 0.127 0.000 3.787 10 S HA -0.199 4.271 4.470 -0.000 0.000 0.321 10 S C 0.163 174.793 174.600 0.050 0.000 1.119 10 S CA 0.696 58.939 58.200 0.073 0.000 0.918 10 S CB -1.940 61.281 63.200 0.034 0.000 0.913 10 S HN 1.591 nan 8.310 nan 0.000 0.506 11 F N 1.939 121.909 119.950 0.032 0.000 2.444 11 F HA 0.660 5.187 4.527 -0.000 0.000 0.331 11 F C 0.283 176.113 175.800 0.051 0.000 1.167 11 F CA 0.439 58.467 58.000 0.048 0.000 1.262 11 F CB 0.855 39.879 39.000 0.040 0.000 1.196 11 F HN 0.379 nan 8.300 nan 0.000 0.583 12 Q N 2.020 120.846 119.800 -1.623 0.000 3.074 12 Q HA 0.318 4.658 4.340 -0.000 0.000 0.329 12 Q C -2.137 173.366 176.000 -0.829 0.000 0.839 12 Q CA -0.769 54.269 55.803 -1.275 0.000 0.853 12 Q CB 0.706 29.154 28.738 -0.483 0.000 1.474 12 Q HN 0.811 nan 8.270 nan 0.000 0.481 13 H N -0.518 118.314 119.070 -0.397 0.000 3.155 13 H HA 0.658 5.214 4.556 -0.000 0.000 0.328 13 H C -1.752 173.543 175.328 -0.056 0.000 1.059 13 H CA -0.398 55.589 56.048 -0.102 0.000 1.378 13 H CB 1.110 30.953 29.762 0.136 0.000 1.998 13 H HN 0.552 nan 8.280 nan 0.000 0.480 14 I N 4.955 125.360 120.570 -0.275 0.000 2.406 14 I HA 0.483 4.653 4.170 -0.000 0.000 0.290 14 I C -1.655 174.352 176.117 -0.184 0.000 0.999 14 I CA -0.388 60.814 61.300 -0.162 0.000 1.124 14 I CB 0.718 38.627 38.000 -0.152 0.000 1.289 14 I HN 0.514 nan 8.210 nan 0.000 0.441 15 L N 7.579 128.803 121.223 0.001 0.000 2.346 15 L HA 0.613 4.953 4.340 -0.000 0.000 0.274 15 L C 1.002 177.884 176.870 0.021 0.000 1.007 15 L CA -0.959 53.913 54.840 0.054 0.000 0.818 15 L CB 1.625 43.767 42.059 0.138 0.000 1.284 15 L HN 0.522 nan 8.230 nan 0.000 0.424 16 R N 1.923 122.433 120.500 0.016 0.000 2.080 16 R HA 0.227 4.567 4.340 -0.000 0.000 0.222 16 R C 1.127 177.443 176.300 0.026 0.000 1.107 16 R CA 0.280 56.389 56.100 0.014 0.000 0.980 16 R CB -0.504 29.799 30.300 0.006 0.000 0.879 16 R HN 0.666 nan 8.270 nan 0.000 0.439 17 L N -1.423 119.824 121.223 0.041 0.000 5.712 17 L HA -0.404 3.936 4.340 -0.000 0.000 0.053 17 L C 1.886 178.772 176.870 0.028 0.000 2.787 17 L CA 1.648 56.514 54.840 0.044 0.000 1.527 17 L CB -1.471 40.618 42.059 0.051 0.000 2.908 17 L HN 0.203 nan 8.230 nan 0.000 0.994 18 L N -1.981 119.255 121.223 0.022 0.000 1.994 18 L HA 0.104 4.444 4.340 -0.000 0.000 0.208 18 L C 0.743 177.615 176.870 0.004 0.000 1.071 18 L CA 2.129 56.975 54.840 0.011 0.000 0.745 18 L CB -0.277 41.786 42.059 0.007 0.000 0.892 18 L HN 0.683 nan 8.230 nan 0.000 0.431 19 N N -1.865 116.837 118.700 0.004 0.000 3.270 19 N HA 0.128 4.868 4.740 -0.000 0.000 0.227 19 N C -0.233 175.278 175.510 0.000 0.000 1.071 19 N CA 0.575 53.624 53.050 -0.001 0.000 1.073 19 N CB 0.685 39.168 38.487 -0.008 0.000 1.633 19 N HN 0.318 nan 8.380 nan 0.000 0.664 20 T N -0.935 113.618 114.554 -0.000 0.000 7.366 20 T HA -0.230 4.120 4.350 -0.000 0.000 0.298 20 T C -0.178 174.524 174.700 0.003 0.000 2.046 20 T CA 1.101 63.200 62.100 -0.002 0.000 3.126 20 T CB -1.676 67.189 68.868 -0.005 0.000 2.130 20 T HN 0.635 nan 8.240 nan 0.000 1.215 21 N N 0.895 119.601 118.700 0.010 0.000 2.430 21 N HA 0.583 5.322 4.740 -0.000 0.000 0.292 21 N C -0.503 175.022 175.510 0.025 0.000 1.051 21 N CA -0.400 52.659 53.050 0.015 0.000 0.917 21 N CB 2.202 40.699 38.487 0.016 0.000 1.164 21 N HN 0.406 nan 8.380 nan 0.000 0.484 22 V N 1.376 121.306 119.914 0.027 0.000 2.447 22 V HA 0.482 4.602 4.120 -0.000 0.000 0.292 22 V C -0.654 175.465 176.094 0.042 0.000 1.021 22 V CA -0.766 61.559 62.300 0.041 0.000 0.850 22 V CB 1.291 33.146 31.823 0.054 0.000 1.005 22 V HN 0.688 nan 8.190 nan 0.000 0.426 23 D N 4.380 124.811 120.400 0.052 0.000 2.494 23 D HA 0.885 5.525 4.640 -0.000 0.000 0.259 23 D C 0.121 176.466 176.300 0.076 0.000 1.109 23 D CA -0.103 53.931 54.000 0.057 0.000 1.040 23 D CB 2.456 43.288 40.800 0.054 0.000 1.175 23 D HN 1.226 nan 8.370 nan 0.000 0.584 24 G N -0.959 107.890 108.800 0.080 0.000 2.313 24 G HA2 0.256 4.215 3.960 -0.000 0.000 0.296 24 G HA3 0.256 4.215 3.960 -0.000 0.000 0.296 24 G C -0.142 174.815 174.900 0.095 0.000 1.356 24 G CA -0.023 45.139 45.100 0.102 0.000 0.833 24 G HN 0.984 nan 8.290 nan 0.000 0.552 25 N N -2.017 116.752 118.700 0.116 0.000 2.936 25 N HA -0.226 4.514 4.740 -0.000 0.000 0.236 25 N C 0.130 175.688 175.510 0.081 0.000 0.930 25 N CA 1.660 54.774 53.050 0.107 0.000 0.966 25 N CB -1.306 37.234 38.487 0.090 0.000 1.090 25 N HN 1.180 nan 8.380 nan 0.000 0.592 26 I N 0.422 121.041 120.570 0.081 0.000 3.023 26 I HA 0.478 4.648 4.170 -0.000 0.000 0.312 26 I C 0.016 176.190 176.117 0.095 0.000 1.056 26 I CA -0.818 60.529 61.300 0.078 0.000 1.033 26 I CB 1.389 39.438 38.000 0.081 0.000 1.233 26 I HN -0.070 nan 8.210 nan 0.000 0.462 27 K N 3.236 123.708 120.400 0.119 0.000 2.219 27 K HA 0.182 4.502 4.320 -0.000 0.000 0.258 27 K C 0.683 177.370 176.600 0.146 0.000 1.008 27 K CA 0.242 56.611 56.287 0.137 0.000 0.928 27 K CB 0.562 33.180 32.500 0.197 0.000 0.983 27 K HN 0.569 nan 8.250 nan 0.000 0.484 28 I N 1.471 122.090 120.570 0.083 0.000 2.252 28 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 28 I C 1.240 177.367 176.117 0.016 0.000 1.102 28 I CA 1.251 62.574 61.300 0.038 0.000 1.385 28 I CB 0.234 38.236 38.000 0.002 0.000 1.064 28 I HN 0.370 nan 8.210 nan 0.000 0.414 29 V N 0.567 120.461 119.914 -0.033 0.000 2.295 29 V HA -0.316 3.804 4.120 -0.000 0.000 0.246 29 V C 2.209 178.162 176.094 -0.236 0.000 1.049 29 V CA 2.053 64.244 62.300 -0.181 0.000 1.024 29 V CB -1.098 30.515 31.823 -0.350 0.000 0.648 29 V HN 0.400 nan 8.190 nan 0.000 0.447 30 Y N 0.733 121.040 120.300 0.012 0.000 2.200 30 Y HA -0.091 4.459 4.550 -0.000 0.000 0.290 30 Y C 2.575 178.490 175.900 0.025 0.000 1.137 30 Y CA 1.276 59.388 58.100 0.019 0.000 1.163 30 Y CB -0.981 37.491 38.460 0.020 0.000 0.988 30 Y HN 0.169 nan 8.280 nan 0.000 0.518 31 A N 0.313 123.230 122.820 0.162 0.000 1.908 31 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 31 A C 2.224 179.850 177.584 0.070 0.000 1.181 31 A CA 1.721 53.821 52.037 0.105 0.000 0.627 31 A CB -1.150 17.903 19.000 0.089 0.000 0.818 31 A HN 0.497 nan 8.150 nan 0.000 0.445 32 L N 0.027 121.278 121.223 0.045 0.000 2.131 32 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 32 L C 3.013 179.906 176.870 0.039 0.000 1.092 32 L CA 1.704 56.567 54.840 0.038 0.000 0.759 32 L CB -0.877 41.198 42.059 0.028 0.000 0.903 32 L HN 0.708 nan 8.230 nan 0.000 0.435 33 T N -4.052 110.519 114.554 0.028 0.000 2.803 33 T HA -0.211 4.139 4.350 -0.000 0.000 0.269 33 T C 1.731 176.452 174.700 0.035 0.000 1.052 33 T CA 1.900 64.018 62.100 0.029 0.000 1.136 33 T CB -0.727 68.157 68.868 0.026 0.000 0.864 33 T HN 0.274 nan 8.240 nan 0.000 0.467 34 T N 2.115 116.695 114.554 0.044 0.000 2.867 34 T HA 0.180 4.530 4.350 -0.000 0.000 0.268 34 T C 0.999 175.717 174.700 0.029 0.000 1.057 34 T CA 0.429 62.552 62.100 0.039 0.000 1.136 34 T CB -0.669 68.228 68.868 0.048 0.000 0.874 34 T HN 0.503 nan 8.240 nan 0.000 0.466 35 I N 2.548 123.137 120.570 0.032 0.000 2.919 35 I HA -0.078 4.092 4.170 -0.000 0.000 0.299 35 I C 0.375 176.495 176.117 0.005 0.000 1.221 35 I CA 0.305 61.620 61.300 0.023 0.000 1.424 35 I CB 0.137 38.158 38.000 0.035 0.000 1.358 35 I HN 0.089 nan 8.210 nan 0.000 0.551 36 K N 6.306 126.701 120.400 -0.009 0.000 2.361 36 K HA 0.193 4.513 4.320 -0.000 0.000 0.283 36 K C 0.966 177.526 176.600 -0.066 0.000 1.078 36 K CA 0.628 56.895 56.287 -0.033 0.000 1.041 36 K CB 0.100 32.582 32.500 -0.030 0.000 0.932 36 K HN 1.030 nan 8.250 nan 0.000 0.462 37 G N 1.089 109.825 108.800 -0.107 0.000 2.318 37 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.172 37 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.172 37 G C -0.221 174.521 174.900 -0.263 0.000 1.002 37 G CA -0.133 44.831 45.100 -0.227 0.000 0.697 37 G HN 0.525 nan 8.290 nan 0.000 0.483 38 V N -1.276 118.592 119.914 -0.077 0.000 2.925 38 V HA 0.995 5.115 4.120 -0.000 0.000 0.311 38 V C 0.604 176.725 176.094 0.045 0.000 1.104 38 V CA -0.113 62.216 62.300 0.049 0.000 0.954 38 V CB 1.385 33.305 31.823 0.162 0.000 1.022 38 V HN 1.088 nan 8.190 nan 0.000 0.427 39 G N 2.004 110.856 108.800 0.086 0.000 2.583 39 G HA2 0.496 4.456 3.960 -0.000 0.000 0.280 39 G HA3 0.496 4.456 3.960 -0.000 0.000 0.280 39 G C 0.334 175.256 174.900 0.037 0.000 1.376 39 G CA -0.732 44.399 45.100 0.053 0.000 1.043 39 G HN 0.808 nan 8.290 nan 0.000 0.538 40 R N -0.737 119.764 120.500 0.002 0.000 2.096 40 R HA -0.016 4.324 4.340 -0.000 0.000 0.235 40 R C 2.715 178.987 176.300 -0.047 0.000 1.127 40 R CA 1.264 57.330 56.100 -0.058 0.000 0.968 40 R CB -0.186 30.088 30.300 -0.044 0.000 0.861 40 R HN 0.435 nan 8.270 nan 0.000 0.440 41 R N -0.929 119.575 120.500 0.006 0.000 2.073 41 R HA -0.144 4.196 4.340 -0.000 0.000 0.234 41 R C 1.916 178.240 176.300 0.039 0.000 1.134 41 R CA 1.573 57.684 56.100 0.019 0.000 0.952 41 R CB -0.511 29.825 30.300 0.061 0.000 0.850 41 R HN 0.220 nan 8.270 nan 0.000 0.433 42 Y N 1.026 121.331 120.300 0.009 0.000 2.220 42 Y HA -0.124 4.426 4.550 -0.000 0.000 0.291 42 Y C 2.484 178.389 175.900 0.008 0.000 1.129 42 Y CA 1.392 59.517 58.100 0.041 0.000 1.161 42 Y CB -0.001 38.547 38.460 0.146 0.000 0.997 42 Y HN -0.025 nan 8.280 nan 0.000 0.522 43 S N 0.084 115.813 115.700 0.049 0.000 2.382 43 S HA -0.199 4.271 4.470 -0.000 0.000 0.228 43 S C 1.841 176.384 174.600 -0.095 0.000 1.027 43 S CA 1.370 59.568 58.200 -0.004 0.000 0.991 43 S CB -0.366 62.807 63.200 -0.045 0.000 0.823 43 S HN 0.479 nan 8.310 nan 0.000 0.469 44 N N 1.386 119.998 118.700 -0.148 0.000 2.216 44 N HA 0.054 4.794 4.740 -0.000 0.000 0.183 44 N C 1.667 177.080 175.510 -0.162 0.000 1.017 44 N CA 0.621 53.575 53.050 -0.160 0.000 0.861 44 N CB -0.480 37.908 38.487 -0.166 0.000 0.986 44 N HN 0.359 nan 8.380 nan 0.000 0.428 45 L N 0.780 121.870 121.223 -0.223 0.000 2.042 45 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 45 L C 2.045 178.797 176.870 -0.197 0.000 1.076 45 L CA 1.243 55.930 54.840 -0.255 0.000 0.749 45 L CB -0.230 41.565 42.059 -0.440 0.000 0.893 45 L HN 0.056 nan 8.230 nan 0.000 0.432 46 V N -3.525 116.286 119.914 -0.172 0.000 2.427 46 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 46 V C 2.432 178.499 176.094 -0.046 0.000 1.051 46 V CA 1.612 63.879 62.300 -0.054 0.000 1.048 46 V CB -1.675 30.183 31.823 0.060 0.000 0.666 46 V HN 0.568 nan 8.190 nan 0.000 0.456 47 C N 0.187 119.449 119.300 -0.063 0.000 2.442 47 C HA -0.072 4.388 4.460 -0.000 0.000 0.279 47 C C 2.886 177.839 174.990 -0.061 0.000 1.237 47 C CA 1.152 60.135 59.018 -0.058 0.000 1.722 47 C CB -1.029 26.668 27.740 -0.072 0.000 2.056 47 C HN 0.498 nan 8.230 nan 0.000 0.469 48 K N 1.146 121.502 120.400 -0.073 0.000 2.097 48 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 48 K C 2.022 178.588 176.600 -0.058 0.000 1.049 48 K CA 1.121 57.370 56.287 -0.064 0.000 0.933 48 K CB -0.515 31.944 32.500 -0.069 0.000 0.717 48 K HN 0.549 nan 8.250 nan 0.000 0.442 49 K N 0.621 120.980 120.400 -0.070 0.000 2.057 49 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 49 K C 1.961 178.519 176.600 -0.069 0.000 1.050 49 K CA 1.155 57.393 56.287 -0.081 0.000 0.935 49 K CB -0.016 32.425 32.500 -0.099 0.000 0.715 49 K HN 0.062 nan 8.250 nan 0.000 0.439 50 A N 0.866 123.656 122.820 -0.050 0.000 2.015 50 A HA -0.137 4.182 4.320 -0.000 0.000 0.219 50 A C 0.433 177.998 177.584 -0.032 0.000 1.163 50 A CA 1.374 53.389 52.037 -0.036 0.000 0.646 50 A CB -0.116 18.870 19.000 -0.024 0.000 0.806 50 A HN 0.618 nan 8.150 nan 0.000 0.448 51 D N -1.345 119.033 120.400 -0.036 0.000 2.760 51 D HA -0.123 4.517 4.640 -0.000 0.000 0.244 51 D C -0.523 175.760 176.300 -0.028 0.000 1.096 51 D CA 0.948 54.930 54.000 -0.030 0.000 0.716 51 D CB -1.340 39.446 40.800 -0.023 0.000 1.075 51 D HN 0.430 nan 8.370 nan 0.000 0.434 52 V N 0.616 120.510 119.914 -0.033 0.000 2.769 52 V HA 0.421 4.541 4.120 -0.000 0.000 0.312 52 V C -0.019 176.051 176.094 -0.040 0.000 1.061 52 V CA -0.690 61.591 62.300 -0.032 0.000 0.931 52 V CB 2.108 33.912 31.823 -0.032 0.000 1.010 52 V HN 0.064 nan 8.190 nan 0.000 0.433 53 D N 3.609 123.988 120.400 -0.036 0.000 2.358 53 D HA 0.168 4.808 4.640 -0.000 0.000 0.244 53 D C 1.168 177.424 176.300 -0.073 0.000 1.163 53 D CA 0.318 54.288 54.000 -0.050 0.000 0.945 53 D CB 1.587 42.378 40.800 -0.015 0.000 1.152 53 D HN 0.634 nan 8.370 nan 0.000 0.451 54 L N -0.338 120.794 121.223 -0.151 0.000 2.072 54 L HA -0.081 4.259 4.340 -0.000 0.000 0.205 54 L C 2.033 178.846 176.870 -0.095 0.000 1.079 54 L CA 0.979 55.718 54.840 -0.169 0.000 0.752 54 L CB -0.570 41.325 42.059 -0.274 0.000 0.906 54 L HN 0.303 nan 8.230 nan 0.000 0.436 55 H N 1.342 120.425 119.070 0.022 0.000 2.387 55 H HA 0.071 4.627 4.556 -0.000 0.000 0.299 55 H C 0.501 175.833 175.328 0.006 0.000 1.090 55 H CA 0.702 56.765 56.048 0.024 0.000 1.332 55 H CB -0.309 29.457 29.762 0.007 0.000 1.386 55 H HN 0.433 nan 8.280 nan 0.000 0.516 56 K N 2.200 122.659 120.400 0.098 0.000 2.484 56 K HA 0.051 4.371 4.320 -0.000 0.000 0.280 56 K C 0.385 176.988 176.600 0.005 0.000 1.013 56 K CA 0.164 56.462 56.287 0.019 0.000 1.029 56 K CB 0.792 33.280 32.500 -0.019 0.000 0.902 56 K HN 0.136 nan 8.250 nan 0.000 0.481 57 R N 1.136 121.622 120.500 -0.023 0.000 2.539 57 R HA 0.047 4.387 4.340 -0.000 0.000 0.275 57 R C 1.213 177.494 176.300 -0.032 0.000 1.077 57 R CA 0.045 56.141 56.100 -0.006 0.000 1.097 57 R CB 0.629 30.927 30.300 -0.003 0.000 1.018 57 R HN 0.790 nan 8.270 nan 0.000 0.483 58 A N 2.291 125.114 122.820 0.005 0.000 1.933 58 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 58 A C 2.112 179.665 177.584 -0.052 0.000 1.175 58 A CA 1.828 53.859 52.037 -0.010 0.000 0.628 58 A CB -0.988 18.032 19.000 0.033 0.000 0.814 58 A HN 0.906 nan 8.150 nan 0.000 0.444 59 G N 0.492 109.307 108.800 0.025 0.000 2.402 59 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.216 59 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.216 59 G C 1.363 176.261 174.900 -0.004 0.000 1.162 59 G CA 1.296 46.456 45.100 0.100 0.000 0.777 59 G HN 0.765 nan 8.290 nan 0.000 0.539 60 E N 0.567 120.627 120.200 -0.233 0.000 2.204 60 E HA 0.009 4.359 4.350 -0.000 0.000 0.194 60 E C 1.255 177.553 176.600 -0.504 0.000 0.989 60 E CA 0.005 55.944 56.400 -0.769 0.000 0.824 60 E CB -0.560 28.777 29.700 -0.605 0.000 0.756 60 E HN 0.395 nan 8.360 nan 0.000 0.477 61 L N 1.117 122.175 121.223 -0.276 0.000 2.503 61 L HA 0.030 4.369 4.340 -0.000 0.000 0.287 61 L C 1.080 177.879 176.870 -0.118 0.000 1.252 61 L CA 0.254 54.989 54.840 -0.176 0.000 0.835 61 L CB -0.176 41.809 42.059 -0.124 0.000 1.099 61 L HN 0.103 nan 8.230 nan 0.000 0.516 62 T N -0.692 113.828 114.554 -0.055 0.000 2.754 62 T HA -0.003 4.346 4.350 -0.000 0.000 0.286 62 T C 0.816 175.536 174.700 0.033 0.000 0.997 62 T CA -0.070 62.035 62.100 0.008 0.000 0.982 62 T CB 1.223 70.093 68.868 0.004 0.000 1.027 62 T HN 0.728 nan 8.240 nan 0.000 0.529 63 Q N -0.009 119.832 119.800 0.069 0.000 2.084 63 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 63 Q C 1.973 178.006 176.000 0.054 0.000 0.978 63 Q CA 1.830 57.685 55.803 0.088 0.000 0.844 63 Q CB -0.004 28.786 28.738 0.087 0.000 0.898 63 Q HN 0.767 nan 8.270 nan 0.000 0.426 64 E N 0.146 120.366 120.200 0.033 0.000 2.106 64 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 64 E C 1.895 178.503 176.600 0.013 0.000 0.984 64 E CA 1.058 57.471 56.400 0.021 0.000 0.806 64 E CB 0.033 29.741 29.700 0.014 0.000 0.750 64 E HN 0.434 nan 8.360 nan 0.000 0.458 65 E N 0.693 120.896 120.200 0.005 0.000 2.110 65 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 65 E C 2.083 178.682 176.600 -0.001 0.000 0.988 65 E CA 0.532 56.928 56.400 -0.006 0.000 0.804 65 E CB 0.002 29.690 29.700 -0.020 0.000 0.745 65 E HN 0.151 nan 8.360 nan 0.000 0.458 66 L N 1.525 122.753 121.223 0.008 0.000 2.109 66 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 66 L C 1.868 178.763 176.870 0.041 0.000 1.086 66 L CA 1.734 56.588 54.840 0.023 0.000 0.760 66 L CB -0.574 41.514 42.059 0.050 0.000 0.910 66 L HN 0.112 nan 8.230 nan 0.000 0.437 67 E N -0.624 119.601 120.200 0.041 0.000 2.110 67 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 67 E C 2.188 178.802 176.600 0.023 0.000 0.988 67 E CA 0.841 57.263 56.400 0.035 0.000 0.804 67 E CB -0.058 29.661 29.700 0.032 0.000 0.745 67 E HN 0.370 nan 8.360 nan 0.000 0.458 68 R N 0.598 121.107 120.500 0.016 0.000 2.120 68 R HA -0.136 4.203 4.340 -0.000 0.000 0.234 68 R C 2.137 178.444 176.300 0.012 0.000 1.123 68 R CA 0.871 56.976 56.100 0.008 0.000 0.975 68 R CB 0.015 30.315 30.300 -0.000 0.000 0.866 68 R HN 0.126 nan 8.270 nan 0.000 0.446 69 I N 0.371 120.951 120.570 0.018 0.000 2.226 69 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 69 I C 2.331 178.469 176.117 0.035 0.000 1.100 69 I CA 1.109 62.424 61.300 0.026 0.000 1.374 69 I CB -1.157 36.859 38.000 0.027 0.000 1.057 69 I HN 0.013 nan 8.210 nan 0.000 0.413 70 V N 0.658 120.592 119.914 0.035 0.000 2.343 70 V HA -0.285 3.834 4.120 -0.000 0.000 0.247 70 V C 2.613 178.723 176.094 0.026 0.000 1.051 70 V CA 1.927 64.248 62.300 0.034 0.000 1.036 70 V CB -0.844 30.999 31.823 0.034 0.000 0.654 70 V HN 0.489 nan 8.190 nan 0.000 0.451 71 Q N -0.530 119.282 119.800 0.020 0.000 2.049 71 Q HA -0.150 4.190 4.340 -0.000 0.000 0.198 71 Q C 2.352 178.360 176.000 0.014 0.000 0.971 71 Q CA 1.556 57.366 55.803 0.012 0.000 0.833 71 Q CB 0.003 28.744 28.738 0.005 0.000 0.896 71 Q HN 0.496 nan 8.270 nan 0.000 0.434 72 I N 0.983 121.565 120.570 0.019 0.000 2.226 72 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 72 I C 2.506 178.655 176.117 0.054 0.000 1.100 72 I CA 1.211 62.526 61.300 0.025 0.000 1.374 72 I CB -1.080 36.929 38.000 0.016 0.000 1.057 72 I HN 0.487 nan 8.210 nan 0.000 0.413 73 M N 0.809 120.451 119.600 0.070 0.000 2.099 73 M HA -0.229 4.251 4.480 -0.000 0.000 0.262 73 M C 2.221 178.572 176.300 0.084 0.000 1.067 73 M CA 1.807 57.174 55.300 0.111 0.000 1.124 73 M CB -0.568 32.093 32.600 0.102 0.000 1.353 73 M HN 0.284 nan 8.290 nan 0.000 0.410 74 Q N 0.938 120.768 119.800 0.050 0.000 2.135 74 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 74 Q C -0.242 175.752 176.000 -0.009 0.000 0.981 74 Q CA 1.519 57.339 55.803 0.028 0.000 0.856 74 Q CB -0.155 28.590 28.738 0.012 0.000 0.902 74 Q HN 0.780 nan 8.270 nan 0.000 0.425 75 N N -1.675 117.011 118.700 -0.023 0.000 2.516 75 N HA 0.316 5.056 4.740 -0.000 0.000 0.268 75 N C -3.083 172.403 175.510 -0.041 0.000 1.096 75 N CA -1.394 51.614 53.050 -0.071 0.000 0.954 75 N CB 1.923 40.355 38.487 -0.093 0.000 1.676 75 N HN -0.275 nan 8.380 nan 0.000 0.490 76 P HA 0.345 nan 4.420 nan 0.000 0.310 76 P C 0.057 177.344 177.300 -0.021 0.000 1.292 76 P CA -0.309 62.788 63.100 -0.005 0.000 0.861 76 P CB 2.025 33.759 31.700 0.056 0.000 1.337 77 T N -1.224 113.296 114.554 -0.057 0.000 2.612 77 T HA -0.144 4.206 4.350 -0.000 0.000 0.259 77 T C 1.656 176.399 174.700 0.071 0.000 1.065 77 T CA 1.705 63.776 62.100 -0.047 0.000 1.167 77 T CB -1.235 67.544 68.868 -0.149 0.000 0.863 77 T HN 0.415 nan 8.240 nan 0.000 0.407 78 H N -1.955 117.155 119.070 0.066 0.000 2.502 78 H HA 0.153 4.709 4.556 -0.000 0.000 0.283 78 H C 0.230 175.644 175.328 0.143 0.000 1.015 78 H CA 0.173 56.268 56.048 0.078 0.000 1.298 78 H CB 0.184 29.983 29.762 0.061 0.000 1.411 78 H HN 0.335 nan 8.280 nan 0.000 0.556 79 Y N 1.883 122.245 120.300 0.103 0.000 2.419 79 Y HA 0.400 4.950 4.550 -0.000 0.000 0.328 79 Y C -0.976 174.935 175.900 0.018 0.000 1.162 79 Y CA -1.211 56.923 58.100 0.057 0.000 1.174 79 Y CB 0.936 39.425 38.460 0.047 0.000 1.228 79 Y HN -0.019 nan 8.280 nan 0.000 0.473 80 K N 4.561 124.722 120.400 -0.398 0.000 2.736 80 K HA 0.542 4.861 4.320 -0.000 0.000 0.290 80 K C -2.013 174.320 176.600 -0.445 0.000 1.033 80 K CA -0.611 55.410 56.287 -0.443 0.000 0.852 80 K CB 0.779 33.161 32.500 -0.197 0.000 1.494 80 K HN 0.611 nan 8.250 nan 0.000 0.378 81 I N -1.475 118.859 120.570 -0.393 0.000 2.599 81 I HA 0.595 4.765 4.170 -0.000 0.000 0.285 81 I C -2.887 173.032 176.117 -0.331 0.000 1.168 81 I CA -1.389 59.724 61.300 -0.311 0.000 1.060 81 I CB 1.908 39.739 38.000 -0.282 0.000 1.249 81 I HN 0.541 nan 8.210 nan 0.000 0.442 82 P HA 0.628 nan 4.420 nan 0.000 0.301 82 P C -0.691 176.260 177.300 -0.582 0.000 1.361 82 P CA -0.399 62.342 63.100 -0.598 0.000 0.994 82 P CB 2.478 33.623 31.700 -0.925 0.000 1.234 83 A N 2.538 125.118 122.820 -0.400 0.000 2.450 83 A HA 0.529 4.849 4.320 -0.000 0.000 0.255 83 A C -0.867 176.654 177.584 -0.105 0.000 1.096 83 A CA -0.031 51.889 52.037 -0.195 0.000 0.778 83 A CB -0.151 18.800 19.000 -0.082 0.000 1.031 83 A HN 0.458 nan 8.150 nan 0.000 0.494 84 W N 0.846 122.177 121.300 0.051 0.000 3.167 84 W HA 0.693 5.353 4.660 -0.000 0.000 0.324 84 W C -1.187 175.457 176.519 0.210 0.000 1.230 84 W CA -0.693 56.711 57.345 0.099 0.000 1.184 84 W CB 1.885 31.387 29.460 0.069 0.000 1.414 84 W HN 0.743 nan 8.180 nan 0.000 0.551 85 F N 0.565 120.653 119.950 0.231 0.000 2.957 85 F HA 0.272 4.799 4.527 -0.000 0.000 0.336 85 F C -1.637 174.214 175.800 0.084 0.000 1.094 85 F CA -1.299 56.768 58.000 0.112 0.000 0.854 85 F CB 0.010 39.059 39.000 0.082 0.000 1.919 85 F HN 0.142 nan 8.300 nan 0.000 0.437 86 L N 2.551 123.382 121.223 -0.653 0.000 2.469 86 L HA 0.437 4.777 4.340 -0.000 0.000 0.253 86 L C -0.304 176.379 176.870 -0.311 0.000 1.143 86 L CA -1.054 53.520 54.840 -0.444 0.000 0.804 86 L CB 0.661 42.434 42.059 -0.477 0.000 1.214 86 L HN 0.493 nan 8.230 nan 0.000 0.476 87 N N 0.782 119.398 118.700 -0.141 0.000 2.455 87 N HA 0.337 5.077 4.740 -0.000 0.000 0.280 87 N C -0.061 175.426 175.510 -0.039 0.000 1.055 87 N CA -0.489 52.544 53.050 -0.028 0.000 0.961 87 N CB 1.876 40.364 38.487 0.002 0.000 1.121 87 N HN 0.485 nan 8.380 nan 0.000 0.476 88 R N 0.862 121.381 120.500 0.033 0.000 1.864 88 R HA 0.177 4.517 4.340 -0.000 0.000 0.174 88 R C 1.257 177.664 176.300 0.179 0.000 1.773 88 R CA -0.159 55.991 56.100 0.084 0.000 1.381 88 R CB -0.354 29.983 30.300 0.062 0.000 1.066 88 R HN 0.372 nan 8.270 nan 0.000 0.482 89 Q N 1.342 121.280 119.800 0.231 0.000 2.449 89 Q HA -0.096 4.244 4.340 -0.000 0.000 0.214 89 Q C 0.122 176.177 176.000 0.093 0.000 0.986 89 Q CA 0.798 56.694 55.803 0.154 0.000 0.893 89 Q CB -0.504 28.310 28.738 0.127 0.000 0.940 89 Q HN 0.360 nan 8.270 nan 0.000 0.477 90 N N 0.829 119.582 118.700 0.088 0.000 1.192 90 N HA -0.248 4.492 4.740 -0.000 0.000 0.127 90 N C -0.108 175.437 175.510 0.059 0.000 0.811 90 N CA 1.870 54.959 53.050 0.065 0.000 0.897 90 N CB -1.402 37.111 38.487 0.044 0.000 1.110 90 N HN 0.440 nan 8.380 nan 0.000 0.573 91 D N 1.274 121.699 120.400 0.043 0.000 2.256 91 D HA 0.498 5.138 4.640 -0.000 0.000 0.250 91 D C 1.114 177.435 176.300 0.035 0.000 1.093 91 D CA -0.617 53.407 54.000 0.039 0.000 0.882 91 D CB 0.960 41.777 40.800 0.028 0.000 1.185 91 D HN 0.547 nan 8.370 nan 0.000 0.437 92 I N 1.352 121.945 120.570 0.037 0.000 2.900 92 I HA 0.112 4.281 4.170 -0.000 0.000 0.251 92 I C 0.444 176.597 176.117 0.060 0.000 1.102 92 I CA 1.082 62.412 61.300 0.050 0.000 1.457 92 I CB 0.073 38.105 38.000 0.053 0.000 1.285 92 I HN 0.777 nan 8.210 nan 0.000 0.459 93 T N 0.195 114.772 114.554 0.037 0.000 2.575 93 T HA -0.150 4.199 4.350 -0.000 0.000 0.142 93 T C -0.536 174.160 174.700 -0.007 0.000 2.028 93 T CA 0.339 62.447 62.100 0.012 0.000 1.034 93 T CB -1.091 67.803 68.868 0.042 0.000 2.521 93 T HN 0.620 nan 8.240 nan 0.000 0.278 94 D N -0.899 119.448 120.400 -0.088 0.000 2.348 94 D HA 0.333 4.973 4.640 -0.000 0.000 0.283 94 D C 1.596 177.569 176.300 -0.545 0.000 1.096 94 D CA 1.430 55.317 54.000 -0.188 0.000 0.863 94 D CB -0.611 40.087 40.800 -0.169 0.000 1.465 94 D HN 1.825 nan 8.370 nan 0.000 0.515 95 G N 1.523 110.045 108.800 -0.464 0.000 2.166 95 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.260 95 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.260 95 G C -0.098 174.434 174.900 -0.614 0.000 0.986 95 G CA 0.327 45.043 45.100 -0.639 0.000 0.683 95 G HN 0.343 nan 8.290 nan 0.000 0.527 96 K N 0.346 120.497 120.400 -0.416 0.000 5.393 96 K HA -0.170 4.150 4.320 -0.000 0.000 0.381 96 K C 0.569 176.999 176.600 -0.283 0.000 1.015 96 K CA 1.401 57.532 56.287 -0.260 0.000 1.190 96 K CB -2.220 30.191 32.500 -0.149 0.000 1.752 96 K HN 1.952 nan 8.250 nan 0.000 0.409 97 D N -0.467 119.773 120.400 -0.266 0.000 3.218 97 D HA -0.259 4.380 4.640 -0.000 0.000 0.213 97 D C -0.559 175.703 176.300 -0.063 0.000 1.192 97 D CA 0.733 54.656 54.000 -0.128 0.000 0.940 97 D CB -1.309 39.493 40.800 0.003 0.000 0.841 97 D HN 0.355 nan 8.370 nan 0.000 0.391 98 Y N 0.806 121.111 120.300 0.007 0.000 2.745 98 Y HA 0.189 4.739 4.550 -0.000 0.000 0.335 98 Y C 1.203 177.131 175.900 0.047 0.000 1.212 98 Y CA 0.600 58.700 58.100 -0.001 0.000 1.535 98 Y CB 0.273 38.720 38.460 -0.020 0.000 1.220 98 Y HN 0.470 nan 8.280 nan 0.000 0.531 99 H N 1.677 120.776 119.070 0.047 0.000 3.239 99 H HA 0.286 4.842 4.556 -0.000 0.000 0.320 99 H C -0.088 175.206 175.328 -0.056 0.000 1.074 99 H CA 0.108 56.131 56.048 -0.041 0.000 1.553 99 H CB 0.634 30.347 29.762 -0.081 0.000 1.752 99 H HN 0.703 nan 8.280 nan 0.000 0.513 100 T N 1.866 116.503 114.554 0.138 0.000 6.012 100 T HA -0.204 4.146 4.350 -0.000 0.000 0.275 100 T C 0.436 175.156 174.700 0.033 0.000 2.192 100 T CA 0.670 62.816 62.100 0.076 0.000 3.727 100 T CB -1.314 67.627 68.868 0.122 0.000 0.778 100 T HN 0.407 nan 8.240 nan 0.000 0.875 101 L N 2.053 123.277 121.223 0.000 0.000 2.503 101 L HA 0.398 4.738 4.340 -0.000 0.000 0.287 101 L C 1.345 178.184 176.870 -0.052 0.000 1.252 101 L CA 1.380 56.170 54.840 -0.083 0.000 0.835 101 L CB 0.059 41.974 42.059 -0.240 0.000 1.099 101 L HN 0.810 nan 8.230 nan 0.000 0.516 102 A N 1.288 124.074 122.820 -0.057 0.000 4.988 102 A HA -0.209 4.111 4.320 -0.000 0.000 0.221 102 A C 1.156 178.713 177.584 -0.045 0.000 2.487 102 A CA 0.407 52.419 52.037 -0.041 0.000 0.709 102 A CB -1.303 17.683 19.000 -0.024 0.000 0.805 102 A HN 0.705 nan 8.150 nan 0.000 0.296 103 N N 0.928 119.603 118.700 -0.042 0.000 2.120 103 N HA -0.149 4.591 4.740 -0.000 0.000 0.188 103 N C 1.493 176.962 175.510 -0.069 0.000 1.024 103 N CA 1.390 54.411 53.050 -0.048 0.000 0.852 103 N CB -0.453 38.010 38.487 -0.041 0.000 1.003 103 N HN 0.647 nan 8.380 nan 0.000 0.424 104 N N 1.324 119.974 118.700 -0.083 0.000 2.309 104 N HA -0.086 4.654 4.740 -0.000 0.000 0.182 104 N C 1.598 177.011 175.510 -0.161 0.000 1.018 104 N CA 0.638 53.609 53.050 -0.133 0.000 0.876 104 N CB 0.287 38.684 38.487 -0.150 0.000 0.972 104 N HN -0.006 nan 8.380 nan 0.000 0.434 105 V N 1.187 121.038 119.914 -0.105 0.000 2.346 105 V HA -0.088 4.032 4.120 -0.000 0.000 0.244 105 V C 2.509 178.562 176.094 -0.068 0.000 1.037 105 V CA 1.283 63.535 62.300 -0.080 0.000 1.029 105 V CB -0.398 31.398 31.823 -0.045 0.000 0.663 105 V HN 0.282 nan 8.190 nan 0.000 0.454 106 E N 0.952 121.116 120.200 -0.060 0.000 2.072 106 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 106 E C 2.437 179.002 176.600 -0.058 0.000 0.985 106 E CA 1.759 58.129 56.400 -0.050 0.000 0.801 106 E CB -0.131 29.544 29.700 -0.042 0.000 0.750 106 E HN 0.691 nan 8.360 nan 0.000 0.452 107 S N -0.046 115.613 115.700 -0.069 0.000 2.461 107 S HA -0.069 4.401 4.470 -0.000 0.000 0.228 107 S C 1.908 176.456 174.600 -0.087 0.000 1.005 107 S CA 1.028 59.185 58.200 -0.072 0.000 0.942 107 S CB 0.050 63.207 63.200 -0.071 0.000 0.776 107 S HN 0.052 nan 8.310 nan 0.000 0.514 108 K N 1.335 121.668 120.400 -0.113 0.000 2.001 108 K HA 0.097 4.417 4.320 -0.000 0.000 0.208 108 K C 2.015 178.573 176.600 -0.069 0.000 1.048 108 K CA 1.256 57.467 56.287 -0.127 0.000 0.932 108 K CB -0.737 31.649 32.500 -0.189 0.000 0.715 108 K HN 0.314 nan 8.250 nan 0.000 0.437 109 L N 1.374 122.566 121.223 -0.053 0.000 2.131 109 L HA -0.095 4.245 4.340 -0.000 0.000 0.210 109 L C 1.942 178.776 176.870 -0.060 0.000 1.092 109 L CA 1.555 56.370 54.840 -0.042 0.000 0.759 109 L CB -0.298 41.739 42.059 -0.037 0.000 0.903 109 L HN 0.156 nan 8.230 nan 0.000 0.435 110 R N -0.412 120.051 120.500 -0.062 0.000 2.081 110 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 110 R C 1.846 178.112 176.300 -0.056 0.000 1.131 110 R CA 1.603 57.665 56.100 -0.063 0.000 0.960 110 R CB -0.603 29.665 30.300 -0.053 0.000 0.856 110 R HN 0.464 nan 8.270 nan 0.000 0.436 111 D N 0.491 120.862 120.400 -0.049 0.000 2.117 111 D HA -0.161 4.478 4.640 -0.000 0.000 0.198 111 D C 1.516 177.801 176.300 -0.026 0.000 0.982 111 D CA 1.059 55.037 54.000 -0.037 0.000 0.828 111 D CB -0.443 40.334 40.800 -0.039 0.000 0.967 111 D HN 0.127 nan 8.370 nan 0.000 0.464 112 D N 0.778 121.165 120.400 -0.022 0.000 2.178 112 D HA -0.124 4.516 4.640 -0.000 0.000 0.201 112 D C 2.209 178.512 176.300 0.004 0.000 0.980 112 D CA 0.248 54.249 54.000 0.003 0.000 0.842 112 D CB -0.190 40.618 40.800 0.013 0.000 0.948 112 D HN 0.196 nan 8.370 nan 0.000 0.472 113 L N 0.343 121.535 121.223 -0.051 0.000 2.017 113 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 113 L C 2.145 179.014 176.870 -0.001 0.000 1.073 113 L CA 1.559 56.336 54.840 -0.106 0.000 0.745 113 L CB -0.188 41.710 42.059 -0.269 0.000 0.894 113 L HN -0.034 nan 8.230 nan 0.000 0.432 114 E N -0.489 119.702 120.200 -0.014 0.000 2.106 114 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 114 E C 2.259 178.861 176.600 0.003 0.000 0.984 114 E CA 1.010 57.408 56.400 -0.003 0.000 0.806 114 E CB -0.008 29.683 29.700 -0.016 0.000 0.750 114 E HN 0.468 nan 8.360 nan 0.000 0.458 115 R N 0.480 120.985 120.500 0.008 0.000 2.073 115 R HA -0.117 4.223 4.340 -0.000 0.000 0.234 115 R C 2.409 178.722 176.300 0.021 0.000 1.134 115 R CA 1.061 57.167 56.100 0.011 0.000 0.952 115 R CB -0.364 29.947 30.300 0.018 0.000 0.850 115 R HN 0.144 nan 8.270 nan 0.000 0.433 116 L N 0.783 122.037 121.223 0.053 0.000 2.131 116 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 116 L C 2.233 179.128 176.870 0.042 0.000 1.092 116 L CA 1.466 56.350 54.840 0.073 0.000 0.759 116 L CB -0.227 41.938 42.059 0.177 0.000 0.903 116 L HN 0.136 nan 8.230 nan 0.000 0.435 117 K N -0.008 120.419 120.400 0.046 0.000 2.025 117 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 117 K C 2.078 178.633 176.600 -0.075 0.000 1.049 117 K CA 1.214 57.483 56.287 -0.029 0.000 0.933 117 K CB -0.055 32.422 32.500 -0.038 0.000 0.714 117 K HN 0.210 nan 8.250 nan 0.000 0.438 118 K N 0.776 121.142 120.400 -0.055 0.000 2.211 118 K HA -0.061 4.258 4.320 -0.000 0.000 0.203 118 K C 1.972 178.546 176.600 -0.044 0.000 1.050 118 K CA 0.940 57.192 56.287 -0.058 0.000 0.945 118 K CB -0.145 32.330 32.500 -0.041 0.000 0.732 118 K HN 0.152 nan 8.250 nan 0.000 0.451 119 I N 0.788 121.340 120.570 -0.029 0.000 2.248 119 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 119 I C 0.394 176.488 176.117 -0.039 0.000 1.107 119 I CA 1.012 62.298 61.300 -0.023 0.000 1.373 119 I CB -0.338 37.658 38.000 -0.007 0.000 1.055 119 I HN 0.222 nan 8.210 nan 0.000 0.418 120 R N -0.301 120.159 120.500 -0.065 0.000 3.515 120 R HA -0.093 4.247 4.340 -0.000 0.000 0.292 120 R C -0.081 176.184 176.300 -0.057 0.000 1.148 120 R CA 0.212 56.266 56.100 -0.076 0.000 0.786 120 R CB -2.158 28.099 30.300 -0.071 0.000 1.327 120 R HN 0.445 nan 8.270 nan 0.000 0.454 121 A N -0.587 122.193 122.820 -0.066 0.000 2.252 121 A HA 0.390 4.709 4.320 -0.000 0.000 0.305 121 A C 1.004 178.548 177.584 -0.066 0.000 1.097 121 A CA 0.140 52.153 52.037 -0.038 0.000 0.849 121 A CB 0.507 19.485 19.000 -0.037 0.000 1.142 121 A HN 0.454 nan 8.150 nan 0.000 0.499 122 H N -0.164 118.876 119.070 -0.049 0.000 2.387 122 H HA -0.091 4.465 4.556 -0.000 0.000 0.299 122 H C 1.953 177.214 175.328 -0.111 0.000 1.090 122 H CA 2.386 58.412 56.048 -0.037 0.000 1.332 122 H CB 0.088 29.864 29.762 0.022 0.000 1.386 122 H HN 0.702 nan 8.280 nan 0.000 0.516 123 R N -0.734 119.652 120.500 -0.190 0.000 2.081 123 R HA -0.051 4.288 4.340 -0.000 0.000 0.235 123 R C 2.677 178.458 176.300 -0.864 0.000 1.131 123 R CA 1.092 56.964 56.100 -0.381 0.000 0.960 123 R CB -0.510 29.719 30.300 -0.118 0.000 0.856 123 R HN 0.441 nan 8.270 nan 0.000 0.436 124 G N 1.210 109.752 108.800 -0.431 0.000 2.408 124 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 124 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 124 G C 1.439 176.165 174.900 -0.291 0.000 1.150 124 G CA 0.328 45.262 45.100 -0.277 0.000 0.776 124 G HN 0.255 nan 8.290 nan 0.000 0.542 125 I N -0.151 120.185 120.570 -0.390 0.000 2.286 125 I HA -0.093 4.076 4.170 -0.000 0.000 0.248 125 I C 2.805 178.676 176.117 -0.410 0.000 1.115 125 I CA 1.169 62.186 61.300 -0.472 0.000 1.392 125 I CB -0.030 37.556 38.000 -0.691 0.000 1.065 125 I HN 0.133 nan 8.210 nan 0.000 0.418 126 R N -0.258 119.968 120.500 -0.457 0.000 2.096 126 R HA -0.214 4.126 4.340 -0.000 0.000 0.235 126 R C 2.356 178.670 176.300 0.022 0.000 1.127 126 R CA 1.554 57.582 56.100 -0.120 0.000 0.968 126 R CB -0.247 30.008 30.300 -0.075 0.000 0.861 126 R HN 0.483 nan 8.270 nan 0.000 0.440 127 H N -0.906 118.152 119.070 -0.020 0.000 2.353 127 H HA -0.161 4.395 4.556 -0.000 0.000 0.300 127 H C 1.807 177.184 175.328 0.083 0.000 1.090 127 H CA 1.542 57.610 56.048 0.033 0.000 1.327 127 H CB -0.620 29.155 29.762 0.020 0.000 1.383 127 H HN 0.258 nan 8.280 nan 0.000 0.508 128 F N 0.122 120.072 119.950 -0.001 0.000 2.134 128 F HA -0.253 4.274 4.527 -0.000 0.000 0.299 128 F C 2.069 177.875 175.800 0.010 0.000 1.097 128 F CA 0.648 58.602 58.000 -0.077 0.000 1.264 128 F CB -0.003 38.856 39.000 -0.236 0.000 1.001 128 F HN 0.107 nan 8.300 nan 0.000 0.479 129 W N 0.247 121.498 121.300 -0.082 0.000 2.388 129 W HA 0.084 4.744 4.660 -0.000 0.000 0.294 129 W C 2.128 178.581 176.519 -0.110 0.000 1.212 129 W CA 1.683 58.948 57.345 -0.134 0.000 1.271 129 W CB -1.333 28.099 29.460 -0.046 0.000 1.126 129 W HN 0.288 nan 8.180 nan 0.000 0.535 130 G N -1.119 107.780 108.800 0.164 0.000 2.163 130 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.213 130 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.213 130 G C -0.387 174.569 174.900 0.093 0.000 0.991 130 G CA -0.282 44.871 45.100 0.090 0.000 0.653 130 G HN 0.049 nan 8.290 nan 0.000 0.518 131 L N 0.587 121.884 121.223 0.123 0.000 2.358 131 L HA 0.676 5.016 4.340 -0.000 0.000 0.268 131 L C 1.261 178.192 176.870 0.103 0.000 1.032 131 L CA -1.220 53.674 54.840 0.090 0.000 0.805 131 L CB 0.731 42.836 42.059 0.077 0.000 1.253 131 L HN 0.275 nan 8.230 nan 0.000 0.452 132 R N 0.404 120.950 120.500 0.077 0.000 2.486 132 R HA -0.024 4.316 4.340 -0.000 0.000 0.304 132 R C 0.726 177.091 176.300 0.108 0.000 0.913 132 R CA -0.214 55.934 56.100 0.080 0.000 1.124 132 R CB -0.414 29.925 30.300 0.064 0.000 0.891 132 R HN 0.413 nan 8.270 nan 0.000 0.410 133 V N 3.070 123.055 119.914 0.118 0.000 2.270 133 V HA -0.180 3.940 4.120 -0.000 0.000 0.245 133 V C 1.597 177.777 176.094 0.143 0.000 1.043 133 V CA 1.579 63.966 62.300 0.144 0.000 1.014 133 V CB -0.469 31.453 31.823 0.165 0.000 0.645 133 V HN 0.707 nan 8.190 nan 0.000 0.447 134 R N 0.355 120.920 120.500 0.109 0.000 3.220 134 R HA 0.400 4.739 4.340 -0.000 0.000 0.324 134 R C 0.512 176.855 176.300 0.071 0.000 1.283 134 R CA 0.327 56.480 56.100 0.089 0.000 1.387 134 R CB -0.025 30.319 30.300 0.073 0.000 1.413 134 R HN 0.521 nan 8.270 nan 0.000 0.610 135 G N 3.304 112.150 108.800 0.076 0.000 2.296 135 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.263 135 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.263 135 G C -0.322 174.615 174.900 0.061 0.000 0.887 135 G CA 0.041 45.175 45.100 0.056 0.000 1.318 135 G HN 0.464 nan 8.290 nan 0.000 0.403 136 Q N 0.305 120.150 119.800 0.076 0.000 2.249 136 Q HA 0.358 4.697 4.340 -0.000 0.000 0.226 136 Q C 1.105 177.195 176.000 0.149 0.000 0.983 136 Q CA -0.333 55.541 55.803 0.117 0.000 0.930 136 Q CB 0.723 29.547 28.738 0.142 0.000 1.193 136 Q HN 0.976 nan 8.270 nan 0.000 0.508 137 H N -2.045 117.028 119.070 0.005 0.000 2.757 137 H HA 0.248 4.804 4.556 -0.000 0.000 0.370 137 H C 0.373 175.700 175.328 -0.001 0.000 1.172 137 H CA 0.266 56.314 56.048 0.001 0.000 1.426 137 H CB 0.607 30.370 29.762 0.001 0.000 1.438 137 H HN 0.664 nan 8.280 nan 0.000 0.612 138 T N -1.164 113.320 114.554 -0.116 0.000 3.087 138 T HA 0.165 4.515 4.350 -0.000 0.000 0.283 138 T C 1.109 175.709 174.700 -0.166 0.000 0.956 138 T CA -0.615 61.383 62.100 -0.168 0.000 0.894 138 T CB 0.009 68.832 68.868 -0.075 0.000 1.160 138 T HN 0.467 nan 8.240 nan 0.000 0.532 139 K N 1.892 122.204 120.400 -0.146 0.000 2.063 139 K HA 0.128 4.448 4.320 -0.000 0.000 0.208 139 K C 0.452 176.978 176.600 -0.123 0.000 1.048 139 K CA 1.085 57.325 56.287 -0.078 0.000 0.928 139 K CB -0.118 32.408 32.500 0.043 0.000 0.713 139 K HN 0.405 nan 8.250 nan 0.000 0.442 140 T N -0.031 114.360 114.554 -0.272 0.000 2.982 140 T HA 0.555 4.905 4.350 -0.000 0.000 0.321 140 T C -1.560 172.890 174.700 -0.417 0.000 1.229 140 T CA -0.517 61.454 62.100 -0.214 0.000 1.044 140 T CB 2.103 70.926 68.868 -0.075 0.000 1.184 140 T HN 0.302 nan 8.240 nan 0.000 0.477 141 T N -1.387 113.031 114.554 -0.227 0.000 3.034 141 T HA 0.439 4.789 4.350 -0.000 0.000 0.329 141 T C 0.432 175.084 174.700 -0.080 0.000 1.789 141 T CA 0.006 62.024 62.100 -0.137 0.000 1.020 141 T CB -0.271 68.565 68.868 -0.053 0.000 1.965 141 T HN 2.031 nan 8.240 nan 0.000 0.540 142 G N 0.778 109.562 108.800 -0.026 0.000 2.168 142 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.197 142 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.197 142 G C 0.711 175.605 174.900 -0.011 0.000 0.997 142 G CA 0.907 46.000 45.100 -0.011 0.000 0.658 142 G HN 1.040 nan 8.290 nan 0.000 0.513 143 R N 0.124 120.616 120.500 -0.013 0.000 2.081 143 R HA 0.015 4.355 4.340 -0.000 0.000 0.235 143 R C 2.568 178.865 176.300 -0.004 0.000 1.131 143 R CA 1.606 57.699 56.100 -0.011 0.000 0.960 143 R CB -0.227 30.065 30.300 -0.013 0.000 0.856 143 R HN 0.238 nan 8.270 nan 0.000 0.436 144 R N 1.053 121.554 120.500 0.001 0.000 2.096 144 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 144 R C 2.079 178.381 176.300 0.004 0.000 1.127 144 R CA 1.535 57.637 56.100 0.004 0.000 0.968 144 R CB -0.480 29.825 30.300 0.008 0.000 0.861 144 R HN 0.258 nan 8.270 nan 0.000 0.440 145 R N 0.039 120.542 120.500 0.005 0.000 2.082 145 R HA -0.073 4.267 4.340 -0.000 0.000 0.234 145 R C 0.816 177.118 176.300 0.004 0.000 1.136 145 R CA 1.619 57.723 56.100 0.007 0.000 0.935 145 R CB -0.296 30.011 30.300 0.011 0.000 0.842 145 R HN 0.210 nan 8.270 nan 0.000 0.430 146 A N 0.000 122.821 122.820 0.001 0.000 2.254 146 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 146 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 146 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 146 A HN 0.000 nan 8.150 nan 0.000 0.486