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 3ogy_1_G DATA FIRST_RESID 2 DATA SEQUENCE ARRRRAEVRQ LQPDLVYGDV LVTAFINKIM RDGKKNLAAR IFYDACKIIQ DATA SEQUENCE EKTGQEPLKV FKQAVENVKP RMEVRSRRVG GANYQVPMEV SPRRQQSLAL DATA SEQUENCE RWLVQAANQR PERRAAVRIA HELMDAAEGK GGAVKKKEDV ERMAEANRAY DATA SEQUENCE AHYRW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.576 177.584 -0.014 0.000 1.274 2 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 3 R N -0.366 120.127 120.500 -0.011 0.000 2.210 3 R HA 0.087 4.427 4.340 0.000 0.000 0.203 3 R C 1.785 178.077 176.300 -0.013 0.000 1.010 3 R CA 0.902 56.995 56.100 -0.011 0.000 1.008 3 R CB -0.052 30.244 30.300 -0.006 0.000 0.923 3 R HN 0.764 nan 8.270 nan 0.000 0.469 4 R N -0.098 120.395 120.500 -0.012 0.000 2.060 4 R HA 0.054 4.394 4.340 0.000 0.000 0.218 4 R C 0.907 177.198 176.300 -0.014 0.000 1.200 4 R CA 0.706 56.798 56.100 -0.012 0.000 0.935 4 R CB -0.178 30.116 30.300 -0.010 0.000 0.814 4 R HN -0.074 nan 8.270 nan 0.000 0.460 5 R N 0.218 120.709 120.500 -0.015 0.000 2.650 5 R HA 0.191 4.531 4.340 0.000 0.000 0.232 5 R C 1.363 177.651 176.300 -0.020 0.000 1.247 5 R CA 0.124 56.215 56.100 -0.016 0.000 1.061 5 R CB 0.062 30.354 30.300 -0.014 0.000 1.279 5 R HN 0.072 nan 8.270 nan 0.000 0.549 6 R N -0.145 120.343 120.500 -0.021 0.000 2.362 6 R HA 0.340 4.680 4.340 0.000 0.000 0.227 6 R C -0.815 175.470 176.300 -0.025 0.000 0.905 6 R CA 0.620 56.705 56.100 -0.025 0.000 1.067 6 R CB 0.337 30.622 30.300 -0.025 0.000 1.078 6 R HN 0.678 nan 8.270 nan 0.000 0.516 7 A N 1.853 124.660 122.820 -0.021 0.000 2.053 7 A HA -0.187 4.133 4.320 0.000 0.000 0.540 7 A C -0.744 176.828 177.584 -0.019 0.000 0.375 7 A CA 0.801 52.826 52.037 -0.020 0.000 0.339 7 A CB -0.462 18.525 19.000 -0.021 0.000 3.142 7 A HN 0.464 nan 8.150 nan 0.000 0.431 8 E N 1.436 121.626 120.200 -0.017 0.000 2.179 8 E HA 0.425 4.775 4.350 0.000 0.000 0.275 8 E C -0.133 176.458 176.600 -0.015 0.000 0.945 8 E CA -0.952 55.439 56.400 -0.015 0.000 0.792 8 E CB 1.862 31.555 29.700 -0.013 0.000 1.125 8 E HN 0.591 nan 8.360 nan 0.000 0.397 9 V N 4.370 124.275 119.914 -0.015 0.000 2.393 9 V HA -0.025 4.095 4.120 0.000 0.000 0.257 9 V C 0.979 177.065 176.094 -0.012 0.000 1.040 9 V CA 0.249 62.539 62.300 -0.015 0.000 1.097 9 V CB -0.794 31.020 31.823 -0.015 0.000 1.101 9 V HN 0.563 nan 8.190 nan 0.000 0.479 10 R N 3.606 124.098 120.500 -0.013 0.000 2.489 10 R HA -0.115 4.225 4.340 0.000 0.000 0.287 10 R C 0.359 176.654 176.300 -0.009 0.000 0.902 10 R CA 0.175 56.268 56.100 -0.011 0.000 1.136 10 R CB 0.234 30.526 30.300 -0.014 0.000 0.872 10 R HN 0.726 nan 8.270 nan 0.000 0.421 11 Q N 3.038 122.835 119.800 -0.006 0.000 2.368 11 Q HA 0.340 4.680 4.340 0.000 0.000 0.237 11 Q C -0.825 175.173 176.000 -0.002 0.000 0.987 11 Q CA -0.075 55.726 55.803 -0.003 0.000 0.896 11 Q CB 1.052 29.790 28.738 -0.000 0.000 1.241 11 Q HN 0.625 nan 8.270 nan 0.000 0.485 12 L N 1.727 122.951 121.223 0.001 0.000 2.342 12 L HA 0.431 4.771 4.340 0.000 0.000 0.271 12 L C -0.587 176.287 176.870 0.007 0.000 1.008 12 L CA -0.748 54.092 54.840 0.001 0.000 0.818 12 L CB 1.944 44.003 42.059 -0.001 0.000 1.296 12 L HN 0.628 nan 8.230 nan 0.000 0.427 13 Q N 4.433 124.238 119.800 0.007 0.000 2.349 13 Q HA 0.326 4.666 4.340 0.000 0.000 0.254 13 Q C -2.271 173.742 176.000 0.022 0.000 0.980 13 Q CA -1.673 54.139 55.803 0.015 0.000 0.924 13 Q CB 1.244 29.991 28.738 0.014 0.000 1.209 13 Q HN 0.294 nan 8.270 nan 0.000 0.445 14 P HA -0.115 nan 4.420 nan 0.000 0.270 14 P C -0.642 176.693 177.300 0.059 0.000 1.216 14 P CA 0.002 63.128 63.100 0.043 0.000 0.788 14 P CB 0.479 32.208 31.700 0.048 0.000 0.883 15 D N 0.077 120.528 120.400 0.086 0.000 2.362 15 D HA -0.003 4.637 4.640 0.000 0.000 0.238 15 D C 0.631 177.015 176.300 0.140 0.000 1.212 15 D CA 0.294 54.376 54.000 0.136 0.000 0.902 15 D CB 0.341 41.271 40.800 0.217 0.000 1.180 15 D HN 0.203 nan 8.370 nan 0.000 0.445 16 L N 1.655 122.978 121.223 0.165 0.000 2.667 16 L HA 0.157 4.497 4.340 0.000 0.000 0.232 16 L C 0.878 177.797 176.870 0.082 0.000 1.138 16 L CA -0.261 54.642 54.840 0.104 0.000 0.921 16 L CB 0.262 42.370 42.059 0.082 0.000 1.180 16 L HN 0.240 nan 8.230 nan 0.000 0.487 17 V N -2.563 117.448 119.914 0.161 0.000 3.177 17 V HA 0.015 4.135 4.120 0.000 0.000 0.219 17 V C 1.426 177.521 176.094 0.001 0.000 1.344 17 V CA 0.345 62.667 62.300 0.037 0.000 1.324 17 V CB -0.041 31.778 31.823 -0.008 0.000 1.165 17 V HN 0.112 nan 8.190 nan 0.000 0.510 18 Y N 1.444 121.850 120.300 0.178 0.000 2.476 18 Y HA 0.484 5.034 4.550 0.000 0.000 0.283 18 Y C 1.954 177.911 175.900 0.095 0.000 1.109 18 Y CA 0.726 58.908 58.100 0.137 0.000 1.246 18 Y CB -0.067 38.499 38.460 0.175 0.000 1.068 18 Y HN 0.377 nan 8.280 nan 0.000 0.552 19 G N 1.015 109.963 108.800 0.246 0.000 2.248 19 G HA2 -0.245 3.715 3.960 0.000 0.000 0.263 19 G HA3 -0.245 3.715 3.960 0.000 0.000 0.263 19 G C -0.535 174.441 174.900 0.126 0.000 1.082 19 G CA 0.377 45.565 45.100 0.146 0.000 0.863 19 G HN 0.387 nan 8.290 nan 0.000 0.495 20 D N -1.027 119.452 120.400 0.131 0.000 2.527 20 D HA 0.466 5.106 4.640 0.000 0.000 0.233 20 D C 1.704 178.039 176.300 0.057 0.000 1.063 20 D CA -0.024 54.031 54.000 0.092 0.000 0.880 20 D CB 2.243 43.106 40.800 0.105 0.000 1.457 20 D HN 0.391 nan 8.370 nan 0.000 0.475 21 V N 1.716 121.659 119.914 0.048 0.000 2.667 21 V HA -0.082 4.038 4.120 0.000 0.000 0.252 21 V C 2.268 178.382 176.094 0.033 0.000 1.065 21 V CA 0.679 62.998 62.300 0.032 0.000 1.083 21 V CB -0.668 31.172 31.823 0.029 0.000 0.692 21 V HN 0.489 nan 8.190 nan 0.000 0.468 22 L N 0.526 121.786 121.223 0.061 0.000 2.027 22 L HA -0.006 4.334 4.340 0.000 0.000 0.206 22 L C 2.500 179.435 176.870 0.109 0.000 1.074 22 L CA 1.910 56.819 54.840 0.115 0.000 0.745 22 L CB -0.600 41.557 42.059 0.164 0.000 0.898 22 L HN 0.115 nan 8.230 nan 0.000 0.433 23 V N 0.205 120.100 119.914 -0.032 0.000 2.278 23 V HA -0.391 3.729 4.120 0.000 0.000 0.251 23 V C 2.793 178.653 176.094 -0.389 0.000 1.062 23 V CA 2.450 64.496 62.300 -0.424 0.000 1.038 23 V CB -1.554 30.031 31.823 -0.397 0.000 0.646 23 V HN 0.816 nan 8.190 nan 0.000 0.447 24 T N -0.469 113.978 114.554 -0.178 0.000 2.622 24 T HA -0.257 4.093 4.350 0.000 0.000 0.266 24 T C 1.932 176.570 174.700 -0.104 0.000 1.047 24 T CA 1.921 63.941 62.100 -0.133 0.000 1.159 24 T CB -0.786 68.053 68.868 -0.048 0.000 0.863 24 T HN 0.535 nan 8.240 nan 0.000 0.422 25 A N 0.336 123.137 122.820 -0.031 0.000 2.032 25 A HA 0.042 4.362 4.320 0.000 0.000 0.221 25 A C 2.066 179.661 177.584 0.018 0.000 1.165 25 A CA 1.673 53.709 52.037 -0.000 0.000 0.645 25 A CB -1.136 17.885 19.000 0.035 0.000 0.807 25 A HN 0.647 nan 8.150 nan 0.000 0.453 26 F N -0.514 119.361 119.950 -0.125 0.000 2.335 26 F HA 0.070 4.597 4.527 0.000 0.000 0.296 26 F C 1.667 177.337 175.800 -0.217 0.000 1.091 26 F CA 0.877 58.815 58.000 -0.103 0.000 1.399 26 F CB -0.005 38.996 39.000 0.002 0.000 1.067 26 F HN 0.124 nan 8.300 nan 0.000 0.520 27 I N 0.994 121.406 120.570 -0.263 0.000 2.394 27 I HA -0.269 3.901 4.170 0.000 0.000 0.251 27 I C 1.854 177.838 176.117 -0.223 0.000 1.136 27 I CA 1.013 62.134 61.300 -0.299 0.000 1.425 27 I CB -0.773 37.037 38.000 -0.316 0.000 1.079 27 I HN 0.134 nan 8.210 nan 0.000 0.425 28 N N 0.531 119.123 118.700 -0.180 0.000 2.331 28 N HA -0.107 4.633 4.740 0.000 0.000 0.180 28 N C 1.515 176.928 175.510 -0.161 0.000 1.019 28 N CA 0.789 53.759 53.050 -0.135 0.000 0.881 28 N CB -0.150 38.280 38.487 -0.095 0.000 0.972 28 N HN 0.298 nan 8.380 nan 0.000 0.435 29 K N 0.698 120.957 120.400 -0.235 0.000 2.459 29 K HA 0.147 4.467 4.320 0.000 0.000 0.193 29 K C 1.564 177.984 176.600 -0.299 0.000 1.030 29 K CA 0.189 56.319 56.287 -0.261 0.000 1.026 29 K CB 0.318 32.634 32.500 -0.306 0.000 0.809 29 K HN 0.249 nan 8.250 nan 0.000 0.504 30 I N 0.014 120.389 120.570 -0.324 0.000 2.731 30 I HA 0.064 4.234 4.170 0.000 0.000 0.260 30 I C 1.389 177.427 176.117 -0.132 0.000 1.138 30 I CA 0.017 61.177 61.300 -0.234 0.000 1.461 30 I CB -0.681 37.191 38.000 -0.215 0.000 1.128 30 I HN 0.130 nan 8.210 nan 0.000 0.438 31 M N 2.369 121.897 119.600 -0.121 0.000 2.245 31 M HA -0.042 4.438 4.480 0.000 0.000 0.335 31 M C 0.247 176.507 176.300 -0.067 0.000 1.155 31 M CA 1.003 56.257 55.300 -0.076 0.000 1.055 31 M CB 0.468 33.027 32.600 -0.068 0.000 1.670 31 M HN 0.114 nan 8.290 nan 0.000 0.447 32 R N 3.501 123.974 120.500 -0.045 0.000 2.985 32 R HA 0.178 4.518 4.340 0.000 0.000 0.259 32 R C -1.592 174.693 176.300 -0.026 0.000 1.815 32 R CA -0.118 55.960 56.100 -0.038 0.000 1.278 32 R CB 0.387 30.666 30.300 -0.036 0.000 1.403 32 R HN 0.932 nan 8.270 nan 0.000 0.534 33 D N 2.100 122.485 120.400 -0.025 0.000 3.155 33 D HA -0.091 4.549 4.640 0.000 0.000 0.205 33 D C 0.341 176.632 176.300 -0.016 0.000 0.965 33 D CA 1.120 55.109 54.000 -0.018 0.000 0.946 33 D CB -1.152 39.640 40.800 -0.013 0.000 1.060 33 D HN 0.869 nan 8.370 nan 0.000 0.451 34 G N 1.103 109.891 108.800 -0.020 0.000 2.273 34 G HA2 -0.361 3.599 3.960 0.000 0.000 0.280 34 G HA3 -0.361 3.599 3.960 0.000 0.000 0.280 34 G C 0.130 175.023 174.900 -0.011 0.000 1.047 34 G CA 0.678 45.768 45.100 -0.017 0.000 0.869 34 G HN 0.372 nan 8.290 nan 0.000 0.502 35 K N -0.228 120.165 120.400 -0.011 0.000 2.457 35 K HA 0.323 4.643 4.320 0.000 0.000 0.226 35 K C 1.388 177.990 176.600 0.002 0.000 1.114 35 K CA -0.311 55.974 56.287 -0.002 0.000 1.089 35 K CB 0.903 33.403 32.500 -0.001 0.000 1.739 35 K HN 0.261 nan 8.250 nan 0.000 0.473 36 K N 1.205 121.608 120.400 0.004 0.000 2.160 36 K HA -0.218 4.102 4.320 0.000 0.000 0.206 36 K C 1.368 177.988 176.600 0.034 0.000 1.047 36 K CA 1.611 57.905 56.287 0.011 0.000 0.930 36 K CB 0.119 32.627 32.500 0.013 0.000 0.720 36 K HN 0.291 nan 8.250 nan 0.000 0.450 37 N N 0.693 119.415 118.700 0.037 0.000 2.043 37 N HA -0.182 4.558 4.740 0.000 0.000 0.193 37 N C 1.545 177.093 175.510 0.062 0.000 1.037 37 N CA 1.193 54.275 53.050 0.053 0.000 0.851 37 N CB -0.353 38.158 38.487 0.040 0.000 1.027 37 N HN 0.184 nan 8.380 nan 0.000 0.422 38 L N 0.807 122.055 121.223 0.042 0.000 2.465 38 L HA 0.111 4.451 4.340 0.000 0.000 0.224 38 L C 1.771 178.666 176.870 0.042 0.000 1.145 38 L CA 0.883 55.747 54.840 0.041 0.000 0.834 38 L CB -0.624 41.448 42.059 0.023 0.000 0.944 38 L HN 0.085 nan 8.230 nan 0.000 0.451 39 A N -1.293 121.547 122.820 0.033 0.000 2.030 39 A HA 0.302 4.622 4.320 0.000 0.000 0.215 39 A C 2.340 179.951 177.584 0.046 0.000 1.164 39 A CA 0.825 52.868 52.037 0.011 0.000 0.697 39 A CB -0.508 18.473 19.000 -0.031 0.000 0.827 39 A HN 0.422 nan 8.150 nan 0.000 0.457 40 A N 0.020 122.905 122.820 0.107 0.000 1.930 40 A HA -0.023 4.297 4.320 0.000 0.000 0.215 40 A C 2.225 180.006 177.584 0.328 0.000 1.176 40 A CA 1.056 53.231 52.037 0.231 0.000 0.632 40 A CB -0.350 18.842 19.000 0.320 0.000 0.819 40 A HN 0.458 nan 8.150 nan 0.000 0.445 41 R N -0.336 120.304 120.500 0.232 0.000 2.061 41 R HA -0.035 4.305 4.340 0.000 0.000 0.230 41 R C 1.976 178.374 176.300 0.164 0.000 1.140 41 R CA 1.711 57.938 56.100 0.211 0.000 0.940 41 R CB -0.575 29.799 30.300 0.125 0.000 0.839 41 R HN 0.552 nan 8.270 nan 0.000 0.429 42 I N 0.526 121.166 120.570 0.117 0.000 2.423 42 I HA -0.282 3.888 4.170 0.000 0.000 0.254 42 I C 2.233 178.423 176.117 0.121 0.000 1.151 42 I CA 0.936 62.292 61.300 0.094 0.000 1.421 42 I CB -0.328 37.714 38.000 0.070 0.000 1.079 42 I HN 0.108 nan 8.210 nan 0.000 0.431 43 F N 1.848 121.761 119.950 -0.062 0.000 2.039 43 F HA -0.240 4.287 4.527 0.000 0.000 0.294 43 F C 2.329 178.033 175.800 -0.159 0.000 1.130 43 F CA 1.465 59.359 58.000 -0.177 0.000 1.189 43 F CB -1.058 37.678 39.000 -0.440 0.000 0.983 43 F HN -0.038 nan 8.300 nan 0.000 0.471 44 Y N 0.331 120.475 120.300 -0.260 0.000 2.352 44 Y HA -0.168 4.382 4.550 0.000 0.000 0.292 44 Y C 2.177 177.978 175.900 -0.165 0.000 1.136 44 Y CA 1.079 58.979 58.100 -0.334 0.000 1.227 44 Y CB -0.674 37.726 38.460 -0.099 0.000 0.991 44 Y HN 0.105 nan 8.280 nan 0.000 0.545 45 D N -0.268 120.168 120.400 0.061 0.000 2.269 45 D HA -0.084 4.556 4.640 0.000 0.000 0.208 45 D C 2.050 178.353 176.300 0.005 0.000 0.963 45 D CA 1.023 55.047 54.000 0.040 0.000 0.864 45 D CB -0.124 40.708 40.800 0.053 0.000 0.936 45 D HN 0.346 nan 8.370 nan 0.000 0.505 46 A N -0.559 122.245 122.820 -0.027 0.000 2.021 46 A HA -0.054 4.266 4.320 0.000 0.000 0.216 46 A C 2.197 179.754 177.584 -0.044 0.000 1.163 46 A CA 0.465 52.494 52.037 -0.015 0.000 0.676 46 A CB -0.436 18.582 19.000 0.031 0.000 0.818 46 A HN 0.330 nan 8.150 nan 0.000 0.453 47 C N -0.316 118.906 119.300 -0.130 0.000 2.467 47 C HA 0.037 4.497 4.460 0.000 0.000 0.279 47 C C 2.470 177.453 174.990 -0.011 0.000 1.347 47 C CA 0.872 59.834 59.018 -0.094 0.000 1.748 47 C CB -0.884 26.767 27.740 -0.147 0.000 1.977 47 C HN 0.570 nan 8.230 nan 0.000 0.501 48 K N 0.818 121.216 120.400 -0.002 0.000 2.288 48 K HA 0.047 4.367 4.320 0.000 0.000 0.201 48 K C 1.105 177.717 176.600 0.020 0.000 1.048 48 K CA 0.818 57.112 56.287 0.012 0.000 0.956 48 K CB 0.018 32.526 32.500 0.014 0.000 0.746 48 K HN 0.432 nan 8.250 nan 0.000 0.461 49 I N 0.971 121.556 120.570 0.026 0.000 3.812 49 I HA -0.025 4.145 4.170 0.000 0.000 0.320 49 I C 1.457 177.607 176.117 0.055 0.000 1.276 49 I CA 0.480 61.808 61.300 0.046 0.000 1.164 49 I CB -0.387 37.650 38.000 0.061 0.000 1.009 49 I HN 0.073 nan 8.210 nan 0.000 0.431 50 I N 0.499 121.092 120.570 0.039 0.000 2.703 50 I HA -0.092 4.078 4.170 0.000 0.000 0.259 50 I C 2.301 178.439 176.117 0.035 0.000 1.151 50 I CA 0.825 62.149 61.300 0.040 0.000 1.470 50 I CB -0.394 37.627 38.000 0.034 0.000 1.112 50 I HN 0.253 nan 8.210 nan 0.000 0.437 51 Q N 0.570 120.388 119.800 0.029 0.000 2.187 51 Q HA -0.103 4.237 4.340 0.000 0.000 0.199 51 Q C 1.931 177.943 176.000 0.021 0.000 0.957 51 Q CA 0.914 56.731 55.803 0.024 0.000 0.857 51 Q CB 0.086 28.834 28.738 0.017 0.000 0.929 51 Q HN 0.501 nan 8.270 nan 0.000 0.453 52 E N 0.949 121.164 120.200 0.025 0.000 1.999 52 E HA -0.117 4.233 4.350 0.000 0.000 0.194 52 E C 1.861 178.476 176.600 0.024 0.000 0.995 52 E CA 0.779 57.194 56.400 0.025 0.000 0.825 52 E CB 0.011 29.729 29.700 0.031 0.000 0.777 52 E HN 0.155 nan 8.360 nan 0.000 0.459 53 K N 0.192 120.610 120.400 0.031 0.000 2.152 53 K HA -0.053 4.267 4.320 0.000 0.000 0.206 53 K C 1.308 177.916 176.600 0.012 0.000 1.048 53 K CA 0.681 56.980 56.287 0.021 0.000 0.933 53 K CB -0.318 32.198 32.500 0.026 0.000 0.721 53 K HN 0.126 nan 8.250 nan 0.000 0.447 54 T N -1.217 113.348 114.554 0.018 0.000 2.952 54 T HA 0.455 4.805 4.350 0.000 0.000 0.305 54 T C -0.033 174.678 174.700 0.018 0.000 1.064 54 T CA -0.661 61.449 62.100 0.015 0.000 1.008 54 T CB 1.669 70.547 68.868 0.016 0.000 1.078 54 T HN 0.151 nan 8.240 nan 0.000 0.459 55 G N 3.777 112.585 108.800 0.015 0.000 3.397 55 G HA2 0.280 4.240 3.960 0.000 0.000 0.248 55 G HA3 0.280 4.240 3.960 0.000 0.000 0.248 55 G C 0.177 175.089 174.900 0.019 0.000 1.284 55 G CA -0.080 45.029 45.100 0.015 0.000 1.570 55 G HN 0.547 nan 8.290 nan 0.000 0.587 56 Q N 0.136 119.951 119.800 0.025 0.000 2.359 56 Q HA 0.265 4.605 4.340 0.000 0.000 0.275 56 Q C -0.386 175.641 176.000 0.044 0.000 1.082 56 Q CA -0.542 55.280 55.803 0.031 0.000 0.849 56 Q CB 1.962 30.718 28.738 0.030 0.000 1.377 56 Q HN 0.477 nan 8.270 nan 0.000 0.452 57 E N 2.773 123.005 120.200 0.054 0.000 2.217 57 E HA 0.089 4.439 4.350 0.000 0.000 0.279 57 E C -1.664 175.001 176.600 0.108 0.000 1.068 57 E CA -1.481 54.967 56.400 0.080 0.000 0.882 57 E CB 0.603 30.353 29.700 0.083 0.000 1.039 57 E HN 0.182 nan 8.360 nan 0.000 0.418 58 P HA -0.084 nan 4.420 nan 0.000 0.258 58 P C 0.354 177.759 177.300 0.174 0.000 1.319 58 P CA 0.360 63.544 63.100 0.140 0.000 0.785 58 P CB 0.209 31.993 31.700 0.140 0.000 1.252 59 L N -0.778 120.587 121.223 0.237 0.000 2.575 59 L HA 0.325 4.665 4.340 0.000 0.000 0.228 59 L C 1.881 178.835 176.870 0.139 0.000 1.075 59 L CA 1.508 56.465 54.840 0.195 0.000 0.867 59 L CB -0.205 42.090 42.059 0.393 0.000 1.097 59 L HN -0.295 nan 8.230 nan 0.000 0.485 60 K N -1.484 118.986 120.400 0.116 0.000 2.354 60 K HA 0.193 4.513 4.320 0.000 0.000 0.194 60 K C 1.525 178.157 176.600 0.052 0.000 1.038 60 K CA 0.798 57.130 56.287 0.075 0.000 1.052 60 K CB 0.129 32.666 32.500 0.061 0.000 0.861 60 K HN 0.138 nan 8.250 nan 0.000 0.535 61 V N 0.739 120.694 119.914 0.068 0.000 2.379 61 V HA -0.124 3.996 4.120 0.000 0.000 0.245 61 V C 1.868 177.988 176.094 0.043 0.000 1.044 61 V CA 1.730 64.060 62.300 0.050 0.000 1.036 61 V CB -0.533 31.326 31.823 0.060 0.000 0.664 61 V HN 0.348 nan 8.190 nan 0.000 0.453 62 F N 1.701 121.593 119.950 -0.096 0.000 2.293 62 F HA -0.035 4.492 4.527 0.000 0.000 0.297 62 F C 2.288 178.002 175.800 -0.144 0.000 1.089 62 F CA 1.716 59.615 58.000 -0.168 0.000 1.377 62 F CB -0.093 38.771 39.000 -0.228 0.000 1.051 62 F HN 0.060 nan 8.300 nan 0.000 0.511 63 K N 0.571 120.935 120.400 -0.060 0.000 2.211 63 K HA -0.208 4.112 4.320 0.000 0.000 0.203 63 K C 1.888 178.397 176.600 -0.153 0.000 1.050 63 K CA 1.735 57.951 56.287 -0.119 0.000 0.945 63 K CB -0.374 32.133 32.500 0.012 0.000 0.732 63 K HN 0.342 nan 8.250 nan 0.000 0.451 64 Q N -0.925 118.808 119.800 -0.112 0.000 2.384 64 Q HA 0.340 4.680 4.340 0.000 0.000 0.207 64 Q C 1.332 177.269 176.000 -0.105 0.000 0.904 64 Q CA 0.814 56.567 55.803 -0.084 0.000 0.933 64 Q CB 0.258 28.973 28.738 -0.038 0.000 1.077 64 Q HN 0.348 nan 8.270 nan 0.000 0.522 65 A N -0.976 121.747 122.820 -0.163 0.000 2.132 65 A HA 0.121 4.441 4.320 0.000 0.000 0.213 65 A C 1.766 179.238 177.584 -0.187 0.000 1.154 65 A CA 0.650 52.600 52.037 -0.146 0.000 0.753 65 A CB 0.070 18.994 19.000 -0.127 0.000 0.826 65 A HN 0.226 nan 8.150 nan 0.000 0.469 66 V N -0.501 119.233 119.914 -0.300 0.000 2.426 66 V HA -0.107 4.013 4.120 0.000 0.000 0.242 66 V C 2.481 178.503 176.094 -0.121 0.000 1.036 66 V CA 2.017 64.161 62.300 -0.259 0.000 1.044 66 V CB -0.161 31.407 31.823 -0.423 0.000 0.688 66 V HN 0.631 nan 8.190 nan 0.000 0.462 67 E N 1.068 121.198 120.200 -0.116 0.000 2.118 67 E HA -0.214 4.136 4.350 0.000 0.000 0.195 67 E C 1.662 178.243 176.600 -0.031 0.000 0.992 67 E CA 1.309 57.674 56.400 -0.058 0.000 0.804 67 E CB -0.320 29.349 29.700 -0.053 0.000 0.741 67 E HN 0.490 nan 8.360 nan 0.000 0.458 68 N N -0.643 118.035 118.700 -0.037 0.000 2.501 68 N HA -0.018 4.722 4.740 0.000 0.000 0.195 68 N C 0.141 175.651 175.510 -0.001 0.000 1.213 68 N CA 0.358 53.397 53.050 -0.019 0.000 0.864 68 N CB 0.804 39.276 38.487 -0.025 0.000 0.999 68 N HN 0.094 nan 8.380 nan 0.000 0.454 69 V N -0.847 119.079 119.914 0.021 0.000 3.332 69 V HA 0.081 4.201 4.120 0.000 0.000 0.263 69 V C 0.442 176.622 176.094 0.143 0.000 1.562 69 V CA -0.183 62.166 62.300 0.081 0.000 1.040 69 V CB 0.623 32.519 31.823 0.122 0.000 0.857 69 V HN 0.028 nan 8.190 nan 0.000 0.428 70 K N 3.984 124.438 120.400 0.090 0.000 2.366 70 K HA 0.101 4.421 4.320 0.000 0.000 0.279 70 K C -2.381 174.285 176.600 0.109 0.000 1.098 70 K CA -0.751 55.595 56.287 0.098 0.000 1.087 70 K CB 0.182 32.707 32.500 0.041 0.000 0.901 70 K HN 0.292 nan 8.250 nan 0.000 0.463 71 P HA 0.080 nan 4.420 nan 0.000 0.282 71 P C -0.069 177.291 177.300 0.100 0.000 1.274 71 P CA -0.242 62.944 63.100 0.145 0.000 0.770 71 P CB 1.459 33.309 31.700 0.251 0.000 0.867 72 R N 4.256 124.796 120.500 0.066 0.000 2.066 72 R HA 0.104 4.444 4.340 0.000 0.000 0.232 72 R C 0.653 176.988 176.300 0.058 0.000 1.131 72 R CA 1.621 57.752 56.100 0.052 0.000 0.955 72 R CB -0.057 30.265 30.300 0.036 0.000 0.851 72 R HN 0.489 nan 8.270 nan 0.000 0.432 73 M N 0.737 120.374 119.600 0.063 0.000 2.271 73 M HA 0.229 4.709 4.480 0.000 0.000 0.285 73 M C -1.425 174.922 176.300 0.080 0.000 1.059 73 M CA -0.673 54.669 55.300 0.070 0.000 0.940 73 M CB 2.773 35.408 32.600 0.059 0.000 1.636 73 M HN 0.150 nan 8.290 nan 0.000 0.460 74 E N 2.042 122.301 120.200 0.098 0.000 2.281 74 E HA 0.747 5.097 4.350 0.000 0.000 0.262 74 E C -1.056 175.605 176.600 0.101 0.000 0.933 74 E CA -1.089 55.375 56.400 0.107 0.000 0.809 74 E CB 2.097 31.885 29.700 0.146 0.000 1.242 74 E HN 0.447 nan 8.360 nan 0.000 0.418 75 V N -0.367 119.601 119.914 0.091 0.000 2.370 75 V HA 0.596 4.716 4.120 0.000 0.000 0.279 75 V C -0.381 175.762 176.094 0.082 0.000 1.029 75 V CA -0.875 61.472 62.300 0.080 0.000 0.870 75 V CB 0.662 32.520 31.823 0.058 0.000 0.984 75 V HN 0.642 nan 8.190 nan 0.000 0.451 76 R N 2.782 123.334 120.500 0.086 0.000 2.758 76 R HA 0.679 5.019 4.340 0.000 0.000 0.265 76 R C -0.075 176.236 176.300 0.018 0.000 1.016 76 R CA -0.670 55.477 56.100 0.077 0.000 1.040 76 R CB 1.738 32.121 30.300 0.140 0.000 1.152 76 R HN 0.746 nan 8.270 nan 0.000 0.503 77 S N 0.628 116.326 115.700 -0.005 0.000 2.601 77 S HA 0.345 4.815 4.470 0.000 0.000 0.271 77 S C -0.315 174.200 174.600 -0.142 0.000 1.305 77 S CA -0.395 57.771 58.200 -0.057 0.000 1.022 77 S CB 0.841 64.015 63.200 -0.043 0.000 0.940 77 S HN 0.423 nan 8.310 nan 0.000 0.525 78 R N 1.966 122.353 120.500 -0.187 0.000 2.510 78 R HA 0.291 4.631 4.340 0.000 0.000 0.294 78 R C -1.305 174.826 176.300 -0.281 0.000 1.056 78 R CA -0.506 55.405 56.100 -0.315 0.000 0.918 78 R CB 0.654 30.734 30.300 -0.367 0.000 1.187 78 R HN 0.364 nan 8.270 nan 0.000 0.437 79 R N 4.251 124.589 120.500 -0.271 0.000 2.288 79 R HA 0.209 4.549 4.340 0.000 0.000 0.330 79 R C -0.179 175.959 176.300 -0.269 0.000 1.069 79 R CA 0.139 56.098 56.100 -0.236 0.000 0.941 79 R CB 0.651 30.853 30.300 -0.164 0.000 0.998 79 R HN 0.676 nan 8.270 nan 0.000 0.452 80 V N 2.138 121.854 119.914 -0.329 0.000 2.785 80 V HA 0.423 4.543 4.120 0.000 0.000 0.226 80 V C 0.816 176.769 176.094 -0.235 0.000 1.127 80 V CA 0.864 62.967 62.300 -0.328 0.000 1.193 80 V CB -0.025 31.510 31.823 -0.480 0.000 0.926 80 V HN 0.884 nan 8.190 nan 0.000 0.507 81 G N -1.770 106.885 108.800 -0.242 0.000 1.875 81 G HA2 0.542 4.502 3.960 0.000 0.000 0.218 81 G HA3 0.542 4.502 3.960 0.000 0.000 0.218 81 G C 0.274 175.094 174.900 -0.134 0.000 1.648 81 G CA 0.029 45.037 45.100 -0.154 0.000 0.941 81 G HN 1.184 nan 8.290 nan 0.000 0.689 82 G N 0.036 108.772 108.800 -0.107 0.000 2.349 82 G HA2 0.428 4.388 3.960 0.000 0.000 0.213 82 G HA3 0.428 4.388 3.960 0.000 0.000 0.213 82 G C 0.670 175.526 174.900 -0.072 0.000 1.044 82 G CA 1.344 46.402 45.100 -0.069 0.000 0.633 82 G HN 2.646 nan 8.290 nan 0.000 0.506 83 A N -0.638 122.097 122.820 -0.140 0.000 2.612 83 A HA 0.749 5.069 4.320 0.000 0.000 0.293 83 A C -1.027 176.398 177.584 -0.265 0.000 1.075 83 A CA -0.123 51.838 52.037 -0.125 0.000 0.680 83 A CB 0.784 19.781 19.000 -0.004 0.000 1.279 83 A HN 0.539 nan 8.150 nan 0.000 0.411 84 N N 1.004 119.605 118.700 -0.166 0.000 2.558 84 N HA 0.437 5.177 4.740 0.000 0.000 0.242 84 N C -0.803 174.652 175.510 -0.091 0.000 0.979 84 N CA -0.290 52.644 53.050 -0.193 0.000 0.931 84 N CB 0.751 39.161 38.487 -0.127 0.000 1.122 84 N HN 0.661 nan 8.380 nan 0.000 0.508 85 Y N 0.818 120.969 120.300 -0.248 0.000 2.223 85 Y HA 0.025 4.575 4.550 0.000 0.000 0.352 85 Y C 0.857 176.588 175.900 -0.282 0.000 1.293 85 Y CA -0.655 57.193 58.100 -0.419 0.000 1.601 85 Y CB 0.619 38.729 38.460 -0.582 0.000 1.407 85 Y HN 0.214 nan 8.280 nan 0.000 0.639 86 Q N 0.882 120.618 119.800 -0.108 0.000 2.320 86 Q HA 0.337 4.677 4.340 0.000 0.000 0.268 86 Q C -1.430 174.565 176.000 -0.010 0.000 1.023 86 Q CA -0.640 55.139 55.803 -0.040 0.000 0.744 86 Q CB 2.218 30.948 28.738 -0.013 0.000 1.246 86 Q HN 0.327 nan 8.270 nan 0.000 0.462 87 V N 4.971 124.888 119.914 0.005 0.000 2.455 87 V HA 0.248 4.368 4.120 0.000 0.000 0.273 87 V C -2.007 174.136 176.094 0.082 0.000 1.045 87 V CA -1.410 60.916 62.300 0.044 0.000 0.976 87 V CB 0.662 32.487 31.823 0.004 0.000 0.993 87 V HN 0.602 nan 8.190 nan 0.000 0.475 88 P HA 0.557 nan 4.420 nan 0.000 0.290 88 P C -0.840 176.527 177.300 0.112 0.000 1.276 88 P CA -0.463 62.690 63.100 0.089 0.000 0.808 88 P CB 1.227 32.966 31.700 0.065 0.000 0.966 89 M N -0.680 118.990 119.600 0.116 0.000 2.790 89 M HA 0.438 4.918 4.480 0.000 0.000 0.272 89 M C -1.041 175.319 176.300 0.100 0.000 1.168 89 M CA -0.975 54.400 55.300 0.125 0.000 0.829 89 M CB 1.705 34.417 32.600 0.188 0.000 1.675 89 M HN 0.064 nan 8.290 nan 0.000 0.505 90 E N 0.862 121.112 120.200 0.083 0.000 2.422 90 E HA 0.371 4.721 4.350 0.000 0.000 0.260 90 E C -0.851 175.786 176.600 0.061 0.000 1.108 90 E CA -0.442 55.995 56.400 0.062 0.000 0.943 90 E CB 0.977 30.705 29.700 0.047 0.000 0.961 90 E HN 0.404 nan 8.360 nan 0.000 0.443 91 V N 2.182 122.128 119.914 0.053 0.000 2.357 91 V HA 0.081 4.201 4.120 0.000 0.000 0.281 91 V C 0.127 176.239 176.094 0.030 0.000 1.015 91 V CA -0.746 61.583 62.300 0.049 0.000 0.827 91 V CB 1.253 33.116 31.823 0.067 0.000 1.018 91 V HN 0.708 nan 8.190 nan 0.000 0.432 92 S N 7.191 122.900 115.700 0.016 0.000 2.553 92 S HA 0.045 4.515 4.470 0.000 0.000 0.293 92 S C -0.464 174.139 174.600 0.005 0.000 1.296 92 S CA -0.153 58.050 58.200 0.005 0.000 1.046 92 S CB 0.847 64.042 63.200 -0.008 0.000 0.810 92 S HN 0.660 nan 8.310 nan 0.000 0.505 93 P HA -0.178 nan 4.420 nan 0.000 0.216 93 P C 0.938 178.235 177.300 -0.005 0.000 1.153 93 P CA 1.476 64.577 63.100 0.002 0.000 0.858 93 P CB -0.114 31.587 31.700 0.001 0.000 0.789 94 R N -0.400 120.094 120.500 -0.009 0.000 2.316 94 R HA -0.106 4.234 4.340 0.000 0.000 0.232 94 R C 2.529 178.815 176.300 -0.024 0.000 1.137 94 R CA 1.150 57.240 56.100 -0.016 0.000 1.012 94 R CB -0.701 29.589 30.300 -0.018 0.000 0.859 94 R HN 0.255 nan 8.270 nan 0.000 0.474 95 R N 0.450 120.938 120.500 -0.021 0.000 2.191 95 R HA 0.049 4.389 4.340 0.000 0.000 0.196 95 R C 1.832 178.109 176.300 -0.038 0.000 0.991 95 R CA 0.232 56.312 56.100 -0.033 0.000 1.075 95 R CB 0.286 30.575 30.300 -0.019 0.000 1.040 95 R HN 0.174 nan 8.270 nan 0.000 0.526 96 Q N 0.580 120.375 119.800 -0.008 0.000 2.077 96 Q HA -0.295 4.045 4.340 0.000 0.000 0.206 96 Q C 2.040 178.033 176.000 -0.012 0.000 0.989 96 Q CA 2.189 58.000 55.803 0.012 0.000 0.853 96 Q CB -0.149 28.605 28.738 0.027 0.000 0.907 96 Q HN 0.435 nan 8.270 nan 0.000 0.418 97 Q N 0.420 120.208 119.800 -0.020 0.000 2.020 97 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 97 Q C 2.160 178.132 176.000 -0.048 0.000 0.982 97 Q CA 1.894 57.683 55.803 -0.024 0.000 0.838 97 Q CB 0.029 28.759 28.738 -0.014 0.000 0.899 97 Q HN 0.264 nan 8.270 nan 0.000 0.423 98 S N 1.071 116.729 115.700 -0.071 0.000 2.365 98 S HA -0.205 4.265 4.470 0.000 0.000 0.225 98 S C 1.954 176.424 174.600 -0.218 0.000 1.039 98 S CA 1.549 59.681 58.200 -0.113 0.000 1.033 98 S CB -0.446 62.690 63.200 -0.107 0.000 0.887 98 S HN 0.354 nan 8.310 nan 0.000 0.447 99 L N 1.052 122.100 121.223 -0.291 0.000 2.027 99 L HA -0.131 4.209 4.340 0.000 0.000 0.206 99 L C 2.874 179.381 176.870 -0.607 0.000 1.074 99 L CA 1.165 55.610 54.840 -0.658 0.000 0.745 99 L CB -0.845 40.850 42.059 -0.607 0.000 0.898 99 L HN 0.346 nan 8.230 nan 0.000 0.433 100 A N 0.585 123.324 122.820 -0.135 0.000 1.849 100 A HA -0.237 4.083 4.320 0.000 0.000 0.217 100 A C 2.225 179.858 177.584 0.082 0.000 1.202 100 A CA 1.908 54.010 52.037 0.109 0.000 0.629 100 A CB -1.054 17.990 19.000 0.074 0.000 0.834 100 A HN 0.356 nan 8.150 nan 0.000 0.447 101 L N -1.153 120.095 121.223 0.042 0.000 2.021 101 L HA -0.301 4.039 4.340 0.000 0.000 0.215 101 L C 2.833 179.734 176.870 0.050 0.000 1.074 101 L CA 2.244 57.170 54.840 0.143 0.000 0.760 101 L CB -0.642 41.488 42.059 0.118 0.000 0.889 101 L HN 0.499 nan 8.230 nan 0.000 0.433 102 R N -0.523 119.904 120.500 -0.122 0.000 2.083 102 R HA -0.205 4.135 4.340 0.000 0.000 0.237 102 R C 2.303 178.576 176.300 -0.046 0.000 1.137 102 R CA 1.926 57.917 56.100 -0.183 0.000 0.951 102 R CB -0.231 29.844 30.300 -0.375 0.000 0.851 102 R HN 0.359 nan 8.270 nan 0.000 0.434 103 W N 0.537 121.857 121.300 0.034 0.000 2.381 103 W HA -0.135 4.525 4.660 0.000 0.000 0.301 103 W C 1.992 178.548 176.519 0.061 0.000 1.205 103 W CA 0.262 57.629 57.345 0.037 0.000 1.285 103 W CB -0.857 28.621 29.460 0.029 0.000 1.133 103 W HN 0.171 nan 8.180 nan 0.000 0.521 104 L N -0.017 121.402 121.223 0.326 0.000 1.978 104 L HA -0.234 4.106 4.340 0.000 0.000 0.218 104 L C 2.202 179.228 176.870 0.261 0.000 1.075 104 L CA 1.739 56.758 54.840 0.298 0.000 0.767 104 L CB -1.838 40.463 42.059 0.402 0.000 0.890 104 L HN -0.134 nan 8.230 nan 0.000 0.434 105 V N -0.876 119.146 119.914 0.180 0.000 2.626 105 V HA -0.235 3.885 4.120 0.000 0.000 0.252 105 V C 2.507 178.633 176.094 0.053 0.000 1.067 105 V CA 1.114 63.437 62.300 0.037 0.000 1.081 105 V CB -0.451 31.266 31.823 -0.177 0.000 0.686 105 V HN 0.518 nan 8.190 nan 0.000 0.468 106 Q N -0.040 119.818 119.800 0.096 0.000 2.062 106 Q HA -0.042 4.298 4.340 0.000 0.000 0.196 106 Q C 2.486 178.551 176.000 0.109 0.000 0.967 106 Q CA 1.460 57.324 55.803 0.103 0.000 0.832 106 Q CB -0.367 28.466 28.738 0.157 0.000 0.899 106 Q HN 0.630 nan 8.270 nan 0.000 0.442 107 A N 1.255 124.158 122.820 0.138 0.000 2.024 107 A HA -0.180 4.140 4.320 0.000 0.000 0.220 107 A C 2.202 179.845 177.584 0.099 0.000 1.164 107 A CA 1.561 53.664 52.037 0.110 0.000 0.643 107 A CB -0.712 18.357 19.000 0.116 0.000 0.806 107 A HN 0.408 nan 8.150 nan 0.000 0.451 108 A N 0.816 123.703 122.820 0.112 0.000 1.834 108 A HA -0.236 4.084 4.320 0.000 0.000 0.216 108 A C 1.861 179.485 177.584 0.065 0.000 1.203 108 A CA 1.621 53.717 52.037 0.099 0.000 0.621 108 A CB -0.855 18.211 19.000 0.111 0.000 0.841 108 A HN 0.625 nan 8.150 nan 0.000 0.446 109 N N -0.161 118.570 118.700 0.051 0.000 2.519 109 N HA -0.163 4.577 4.740 0.000 0.000 0.186 109 N C 1.758 177.288 175.510 0.034 0.000 1.062 109 N CA 1.280 54.350 53.050 0.034 0.000 0.910 109 N CB -0.199 38.302 38.487 0.023 0.000 0.958 109 N HN 0.680 nan 8.380 nan 0.000 0.445 110 Q N 0.454 120.280 119.800 0.044 0.000 2.187 110 Q HA 0.058 4.398 4.340 0.000 0.000 0.199 110 Q C 0.464 176.487 176.000 0.038 0.000 0.957 110 Q CA 0.357 56.183 55.803 0.039 0.000 0.857 110 Q CB 0.161 28.925 28.738 0.043 0.000 0.929 110 Q HN 0.273 nan 8.270 nan 0.000 0.453 111 R N 1.866 122.394 120.500 0.047 0.000 2.802 111 R HA -0.070 4.270 4.340 0.000 0.000 0.264 111 R C -1.743 174.580 176.300 0.038 0.000 0.996 111 R CA -0.242 55.889 56.100 0.051 0.000 1.123 111 R CB -0.152 30.186 30.300 0.064 0.000 0.996 111 R HN 0.120 nan 8.270 nan 0.000 0.444 112 P HA 0.073 nan 4.420 nan 0.000 0.258 112 P C -0.815 176.502 177.300 0.028 0.000 1.416 112 P CA 0.202 63.321 63.100 0.033 0.000 0.927 112 P CB 0.452 32.174 31.700 0.036 0.000 1.444 113 E N 0.925 121.137 120.200 0.020 0.000 2.373 113 E HA 0.092 4.442 4.350 0.000 0.000 0.267 113 E C 1.197 177.785 176.600 -0.019 0.000 1.032 113 E CA -0.120 56.271 56.400 -0.016 0.000 0.889 113 E CB 0.967 30.609 29.700 -0.098 0.000 0.984 113 E HN 0.153 nan 8.360 nan 0.000 0.425 114 R N 1.567 122.055 120.500 -0.020 0.000 2.297 114 R HA 0.113 4.453 4.340 0.000 0.000 0.197 114 R C 0.512 176.803 176.300 -0.016 0.000 0.943 114 R CA 0.316 56.410 56.100 -0.010 0.000 1.038 114 R CB 0.313 30.612 30.300 -0.002 0.000 0.957 114 R HN 0.331 nan 8.270 nan 0.000 0.484 115 R N -0.975 119.505 120.500 -0.033 0.000 2.854 115 R HA 0.473 4.813 4.340 0.000 0.000 0.271 115 R C 0.313 176.594 176.300 -0.033 0.000 0.994 115 R CA -0.249 55.835 56.100 -0.027 0.000 0.945 115 R CB 1.513 31.796 30.300 -0.028 0.000 1.194 115 R HN -0.096 nan 8.270 nan 0.000 0.476 116 A N 1.031 123.843 122.820 -0.012 0.000 2.067 116 A HA 0.010 4.330 4.320 0.000 0.000 0.217 116 A C 1.797 179.385 177.584 0.006 0.000 1.156 116 A CA 1.524 53.561 52.037 -0.000 0.000 0.683 116 A CB -0.290 18.717 19.000 0.011 0.000 0.808 116 A HN 0.762 nan 8.150 nan 0.000 0.455 117 A N 0.077 122.896 122.820 -0.003 0.000 1.898 117 A HA 0.074 4.394 4.320 0.000 0.000 0.214 117 A C 2.189 179.749 177.584 -0.039 0.000 1.183 117 A CA 1.624 53.663 52.037 0.003 0.000 0.622 117 A CB -1.016 17.988 19.000 0.008 0.000 0.824 117 A HN 0.999 nan 8.150 nan 0.000 0.444 118 V N -2.104 117.745 119.914 -0.110 0.000 2.626 118 V HA -0.135 3.985 4.120 0.000 0.000 0.252 118 V C 2.126 177.965 176.094 -0.425 0.000 1.067 118 V CA 1.764 63.885 62.300 -0.298 0.000 1.081 118 V CB -0.945 30.671 31.823 -0.345 0.000 0.686 118 V HN 0.476 nan 8.190 nan 0.000 0.468 119 R N 0.023 120.416 120.500 -0.178 0.000 2.062 119 R HA 0.143 4.483 4.340 0.000 0.000 0.226 119 R C 2.340 178.671 176.300 0.053 0.000 1.125 119 R CA 1.530 57.589 56.100 -0.067 0.000 0.966 119 R CB -0.279 30.015 30.300 -0.011 0.000 0.861 119 R HN 0.418 nan 8.270 nan 0.000 0.433 120 I N 0.809 121.432 120.570 0.087 0.000 2.439 120 I HA -0.119 4.051 4.170 0.000 0.000 0.251 120 I C 2.439 178.662 176.117 0.176 0.000 1.139 120 I CA 0.954 62.368 61.300 0.191 0.000 1.438 120 I CB -1.258 36.898 38.000 0.259 0.000 1.085 120 I HN 0.105 nan 8.210 nan 0.000 0.427 121 A N 0.467 123.359 122.820 0.119 0.000 1.873 121 A HA -0.195 4.125 4.320 0.000 0.000 0.215 121 A C 2.210 179.928 177.584 0.223 0.000 1.186 121 A CA 1.257 53.378 52.037 0.139 0.000 0.616 121 A CB -1.085 17.985 19.000 0.116 0.000 0.823 121 A HN 0.453 nan 8.150 nan 0.000 0.442 122 H N -1.654 117.451 119.070 0.058 0.000 2.353 122 H HA -0.116 4.440 4.556 0.000 0.000 0.300 122 H C 2.054 177.415 175.328 0.056 0.000 1.090 122 H CA 1.363 57.441 56.048 0.049 0.000 1.327 122 H CB 0.226 30.015 29.762 0.044 0.000 1.383 122 H HN 0.532 nan 8.280 nan 0.000 0.508 123 E N 0.979 121.305 120.200 0.209 0.000 2.427 123 E HA -0.020 4.330 4.350 0.000 0.000 0.196 123 E C 1.873 178.550 176.600 0.128 0.000 1.028 123 E CA 0.152 56.645 56.400 0.155 0.000 0.864 123 E CB -0.000 29.800 29.700 0.167 0.000 0.813 123 E HN 0.411 nan 8.360 nan 0.000 0.514 124 L N -0.547 120.753 121.223 0.129 0.000 2.307 124 L HA 0.067 4.407 4.340 0.000 0.000 0.211 124 L C 2.134 179.035 176.870 0.051 0.000 1.099 124 L CA 0.399 55.287 54.840 0.080 0.000 0.816 124 L CB -0.109 42.011 42.059 0.102 0.000 0.952 124 L HN 0.254 nan 8.230 nan 0.000 0.455 125 M N -0.612 119.027 119.600 0.065 0.000 2.102 125 M HA -0.151 4.329 4.480 0.000 0.000 0.259 125 M C 1.743 178.053 176.300 0.016 0.000 1.083 125 M CA 1.560 56.880 55.300 0.033 0.000 1.141 125 M CB -0.444 32.170 32.600 0.024 0.000 1.318 125 M HN 0.056 nan 8.290 nan 0.000 0.421 126 D N 0.860 121.272 120.400 0.020 0.000 2.172 126 D HA -0.159 4.481 4.640 0.000 0.000 0.196 126 D C 1.843 178.149 176.300 0.009 0.000 0.999 126 D CA 1.801 55.807 54.000 0.010 0.000 0.856 126 D CB -0.177 40.636 40.800 0.021 0.000 0.934 126 D HN 0.375 nan 8.370 nan 0.000 0.453 127 A N 0.481 123.312 122.820 0.018 0.000 1.898 127 A HA 0.136 4.456 4.320 0.000 0.000 0.214 127 A C 2.281 179.859 177.584 -0.011 0.000 1.183 127 A CA 1.721 53.762 52.037 0.007 0.000 0.622 127 A CB -0.733 18.277 19.000 0.017 0.000 0.824 127 A HN 0.209 nan 8.150 nan 0.000 0.444 128 A N -0.036 122.777 122.820 -0.013 0.000 1.917 128 A HA -0.267 4.053 4.320 0.000 0.000 0.219 128 A C 2.040 179.615 177.584 -0.015 0.000 1.182 128 A CA 2.027 54.052 52.037 -0.020 0.000 0.633 128 A CB -0.585 18.409 19.000 -0.011 0.000 0.819 128 A HN 0.675 nan 8.150 nan 0.000 0.448 129 E N -1.507 118.687 120.200 -0.010 0.000 2.152 129 E HA 0.117 4.467 4.350 0.000 0.000 0.192 129 E C 1.010 177.602 176.600 -0.012 0.000 0.983 129 E CA 0.783 57.176 56.400 -0.011 0.000 0.818 129 E CB -0.139 29.554 29.700 -0.011 0.000 0.758 129 E HN 0.839 nan 8.360 nan 0.000 0.467 130 G N 1.271 110.063 108.800 -0.012 0.000 2.237 130 G HA2 -0.205 3.755 3.960 0.000 0.000 0.153 130 G HA3 -0.205 3.755 3.960 0.000 0.000 0.153 130 G C 0.292 175.183 174.900 -0.016 0.000 1.039 130 G CA 0.245 45.336 45.100 -0.015 0.000 0.719 130 G HN 0.375 nan 8.290 nan 0.000 0.491 131 K N -0.924 119.468 120.400 -0.013 0.000 2.603 131 K HA 0.496 4.816 4.320 0.000 0.000 0.195 131 K C 0.979 177.573 176.600 -0.009 0.000 1.213 131 K CA 0.137 56.415 56.287 -0.014 0.000 1.084 131 K CB 0.642 33.134 32.500 -0.014 0.000 0.981 131 K HN 0.683 nan 8.250 nan 0.000 0.577 132 G N 0.208 109.006 108.800 -0.002 0.000 2.553 132 G HA2 0.340 4.300 3.960 0.000 0.000 0.278 132 G HA3 0.340 4.300 3.960 0.000 0.000 0.278 132 G C 0.777 175.679 174.900 0.003 0.000 1.349 132 G CA -0.275 44.833 45.100 0.013 0.000 1.037 132 G HN 0.165 nan 8.290 nan 0.000 0.508 133 G N -1.001 107.812 108.800 0.022 0.000 2.511 133 G HA2 0.188 4.148 3.960 0.000 0.000 0.217 133 G HA3 0.188 4.148 3.960 0.000 0.000 0.217 133 G C 1.565 176.460 174.900 -0.010 0.000 1.133 133 G CA 1.387 46.491 45.100 0.008 0.000 0.792 133 G HN 0.887 nan 8.290 nan 0.000 0.539 134 A N -0.151 122.689 122.820 0.034 0.000 2.251 134 A HA 0.457 4.777 4.320 0.000 0.000 0.209 134 A C 2.110 179.683 177.584 -0.018 0.000 1.187 134 A CA 0.774 52.847 52.037 0.060 0.000 0.823 134 A CB 0.117 19.210 19.000 0.155 0.000 0.846 134 A HN 0.199 nan 8.150 nan 0.000 0.486 135 V N -0.814 119.074 119.914 -0.044 0.000 2.672 135 V HA -0.028 4.092 4.120 0.000 0.000 0.242 135 V C 2.326 178.351 176.094 -0.115 0.000 1.059 135 V CA 1.055 63.315 62.300 -0.066 0.000 1.081 135 V CB -0.336 31.464 31.823 -0.037 0.000 0.752 135 V HN 0.271 nan 8.190 nan 0.000 0.472 136 K N 1.016 121.351 120.400 -0.108 0.000 2.063 136 K HA -0.132 4.188 4.320 0.000 0.000 0.208 136 K C 2.041 178.516 176.600 -0.209 0.000 1.048 136 K CA 1.426 57.639 56.287 -0.124 0.000 0.928 136 K CB -0.247 32.200 32.500 -0.089 0.000 0.713 136 K HN 0.349 nan 8.250 nan 0.000 0.442 137 K N 0.475 120.685 120.400 -0.316 0.000 2.366 137 K HA -0.068 4.252 4.320 0.000 0.000 0.198 137 K C 1.959 178.078 176.600 -0.803 0.000 1.044 137 K CA 0.435 56.374 56.287 -0.581 0.000 0.973 137 K CB 0.209 32.218 32.500 -0.818 0.000 0.767 137 K HN 0.058 nan 8.250 nan 0.000 0.475 138 K N 1.681 121.756 120.400 -0.542 0.000 2.128 138 K HA -0.064 4.256 4.320 0.000 0.000 0.202 138 K C 1.366 177.834 176.600 -0.221 0.000 1.050 138 K CA 0.925 56.970 56.287 -0.403 0.000 0.966 138 K CB 0.299 32.698 32.500 -0.169 0.000 0.759 138 K HN 0.091 nan 8.250 nan 0.000 0.454 139 E N 0.828 120.925 120.200 -0.170 0.000 2.072 139 E HA -0.194 4.156 4.350 0.000 0.000 0.191 139 E C 1.539 178.072 176.600 -0.112 0.000 0.985 139 E CA 1.423 57.758 56.400 -0.109 0.000 0.801 139 E CB -0.100 29.549 29.700 -0.085 0.000 0.750 139 E HN 0.354 nan 8.360 nan 0.000 0.452 140 D N 0.021 120.330 120.400 -0.152 0.000 2.221 140 D HA -0.138 4.502 4.640 0.000 0.000 0.204 140 D C 1.714 177.948 176.300 -0.110 0.000 0.982 140 D CA 0.625 54.547 54.000 -0.129 0.000 0.857 140 D CB 0.276 40.979 40.800 -0.160 0.000 0.934 140 D HN -0.052 nan 8.370 nan 0.000 0.475 141 V N 0.147 119.977 119.914 -0.140 0.000 2.535 141 V HA -0.092 4.028 4.120 0.000 0.000 0.246 141 V C 1.912 177.994 176.094 -0.021 0.000 1.045 141 V CA 1.394 63.652 62.300 -0.070 0.000 1.058 141 V CB -0.254 31.527 31.823 -0.069 0.000 0.689 141 V HN 0.224 nan 8.190 nan 0.000 0.461 142 E N -0.236 119.945 120.200 -0.032 0.000 2.285 142 E HA -0.099 4.251 4.350 0.000 0.000 0.194 142 E C 2.355 178.949 176.600 -0.010 0.000 0.997 142 E CA 0.427 56.821 56.400 -0.010 0.000 0.845 142 E CB -0.066 29.626 29.700 -0.013 0.000 0.782 142 E HN 0.508 nan 8.360 nan 0.000 0.491 143 R N 0.247 120.733 120.500 -0.022 0.000 2.066 143 R HA -0.057 4.283 4.340 0.000 0.000 0.232 143 R C 2.279 178.575 176.300 -0.006 0.000 1.131 143 R CA 1.125 57.214 56.100 -0.018 0.000 0.955 143 R CB -0.116 30.168 30.300 -0.027 0.000 0.851 143 R HN 0.166 nan 8.270 nan 0.000 0.432 144 M N 0.850 120.449 119.600 -0.002 0.000 2.065 144 M HA -0.048 4.432 4.480 0.000 0.000 0.259 144 M C 1.473 177.787 176.300 0.024 0.000 1.069 144 M CA 1.043 56.350 55.300 0.013 0.000 1.110 144 M CB -1.180 31.431 32.600 0.018 0.000 1.328 144 M HN 0.048 nan 8.290 nan 0.000 0.405 145 A N 0.066 122.902 122.820 0.027 0.000 2.387 145 A HA 0.121 4.441 4.320 0.000 0.000 0.251 145 A C 1.315 178.910 177.584 0.018 0.000 1.113 145 A CA 0.191 52.247 52.037 0.032 0.000 0.794 145 A CB 0.172 19.195 19.000 0.038 0.000 1.069 145 A HN 0.596 nan 8.150 nan 0.000 0.506 146 E N -1.977 118.233 120.200 0.016 0.000 4.876 146 E HA -0.391 3.959 4.350 0.000 0.000 0.174 146 E C 1.696 178.289 176.600 -0.012 0.000 1.304 146 E CA 2.512 58.912 56.400 0.000 0.000 2.277 146 E CB -1.844 27.855 29.700 -0.002 0.000 1.860 146 E HN 1.183 nan 8.360 nan 0.000 0.382 147 A N 0.832 123.648 122.820 -0.006 0.000 1.933 147 A HA -0.115 4.205 4.320 0.000 0.000 0.218 147 A C 1.655 179.235 177.584 -0.006 0.000 1.175 147 A CA 1.684 53.714 52.037 -0.011 0.000 0.628 147 A CB -0.371 18.626 19.000 -0.004 0.000 0.814 147 A HN 0.355 nan 8.150 nan 0.000 0.444 148 N N -0.808 117.906 118.700 0.024 0.000 2.313 148 N HA 0.022 4.762 4.740 0.000 0.000 0.207 148 N C 1.286 176.819 175.510 0.038 0.000 1.141 148 N CA -0.040 53.056 53.050 0.077 0.000 0.830 148 N CB 0.046 38.599 38.487 0.112 0.000 1.008 148 N HN 0.519 nan 8.380 nan 0.000 0.481 149 R N 0.854 121.337 120.500 -0.028 0.000 2.280 149 R HA 0.023 4.363 4.340 0.000 0.000 0.207 149 R C 1.857 178.080 176.300 -0.128 0.000 1.043 149 R CA 0.538 56.611 56.100 -0.046 0.000 1.006 149 R CB 0.100 30.381 30.300 -0.032 0.000 0.885 149 R HN 0.103 nan 8.270 nan 0.000 0.467 150 A N 0.732 123.393 122.820 -0.264 0.000 1.869 150 A HA -0.210 4.110 4.320 0.000 0.000 0.218 150 A C 0.831 178.108 177.584 -0.512 0.000 1.203 150 A CA 1.252 53.001 52.037 -0.481 0.000 0.638 150 A CB -0.762 17.733 19.000 -0.843 0.000 0.831 150 A HN 0.503 nan 8.150 nan 0.000 0.450 151 Y N -0.143 119.964 120.300 -0.321 0.000 3.007 151 Y HA 0.455 5.005 4.550 0.000 0.000 0.390 151 Y C 1.731 177.363 175.900 -0.447 0.000 1.065 151 Y CA -0.114 57.601 58.100 -0.641 0.000 1.845 151 Y CB -0.802 37.223 38.460 -0.724 0.000 1.828 151 Y HN 0.314 nan 8.280 nan 0.000 0.458 152 A N 0.100 122.865 122.820 -0.093 0.000 1.975 152 A HA -0.124 4.196 4.320 0.000 0.000 0.215 152 A C 1.783 179.422 177.584 0.092 0.000 1.170 152 A CA 0.724 52.776 52.037 0.025 0.000 0.656 152 A CB -0.627 18.404 19.000 0.051 0.000 0.821 152 A HN 0.713 nan 8.150 nan 0.000 0.449 153 H N -2.046 117.036 119.070 0.019 0.000 2.574 153 H HA 0.057 4.613 4.556 0.000 0.000 0.277 153 H C -0.174 175.413 175.328 0.431 0.000 1.058 153 H CA 0.139 56.288 56.048 0.169 0.000 1.171 153 H CB -1.027 28.823 29.762 0.146 0.000 1.304 153 H HN 0.714 nan 8.280 nan 0.000 0.620 154 Y N 1.030 121.263 120.300 -0.113 0.000 2.751 154 Y HA 0.287 4.837 4.550 0.000 0.000 0.289 154 Y C 1.038 176.973 175.900 0.059 0.000 1.110 154 Y CA -0.708 57.349 58.100 -0.072 0.000 1.251 154 Y CB 0.465 38.844 38.460 -0.135 0.000 1.178 154 Y HN 0.115 nan 8.280 nan 0.000 0.540 155 R N 0.566 121.242 120.500 0.293 0.000 2.357 155 R HA -0.112 4.228 4.340 0.000 0.000 0.202 155 R C 0.377 177.011 176.300 0.557 0.000 1.047 155 R CA 0.254 56.562 56.100 0.347 0.000 1.034 155 R CB -0.325 30.112 30.300 0.228 0.000 0.875 155 R HN 0.412 nan 8.270 nan 0.000 0.473 156 W N 0.000 121.341 121.300 0.068 0.000 2.388 156 W HA 0.000 4.660 4.660 0.000 0.000 0.303 156 W CA 0.000 57.366 57.345 0.036 0.000 1.226 156 W CB 0.000 29.471 29.460 0.019 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535