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 3knn_1_G DATA FIRST_RESID 2 DATA SEQUENCE ARRRRAEVRQ LQPDLVYGDV LVTAFINKIM RDGKKNLAAR IFYDACKIIQ DATA SEQUENCE EKTGQEPLKV FKQAVENVKP RMEVRSRRVG GANYQVPMEV SPRRQQSLAL DATA SEQUENCE RWLVQAANQR PERRAAVRIA HELXDAAEGK 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 0.000 177.585 177.584 0.002 0.000 1.274 2 A CA 0.000 52.038 52.037 0.001 0.000 0.836 2 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 3 R N 1.284 121.786 120.500 0.004 0.000 2.090 3 R HA -0.014 4.326 4.340 -0.000 0.000 0.228 3 R C 1.928 178.230 176.300 0.003 0.000 1.110 3 R CA 1.493 57.596 56.100 0.006 0.000 0.973 3 R CB -0.060 30.245 30.300 0.008 0.000 0.869 3 R HN 0.848 nan 8.270 nan 0.000 0.440 4 R N 0.249 120.749 120.500 0.001 0.000 2.150 4 R HA -0.029 4.311 4.340 -0.000 0.000 0.197 4 R C 0.977 177.276 176.300 -0.002 0.000 1.084 4 R CA 0.770 56.870 56.100 0.000 0.000 0.998 4 R CB -0.427 29.873 30.300 -0.000 0.000 0.737 4 R HN -0.018 nan 8.270 nan 0.000 0.503 5 R N 0.682 121.180 120.500 -0.003 0.000 2.954 5 R HA 0.054 4.394 4.340 -0.000 0.000 0.276 5 R C 1.052 177.347 176.300 -0.008 0.000 1.218 5 R CA 0.451 56.547 56.100 -0.005 0.000 1.149 5 R CB 0.088 30.385 30.300 -0.005 0.000 1.112 5 R HN 0.212 nan 8.270 nan 0.000 0.577 6 R N 0.286 120.780 120.500 -0.010 0.000 2.609 6 R HA 0.338 4.678 4.340 -0.000 0.000 0.326 6 R C -0.621 175.670 176.300 -0.015 0.000 1.090 6 R CA 0.502 56.593 56.100 -0.015 0.000 1.072 6 R CB -0.273 30.017 30.300 -0.016 0.000 1.330 6 R HN 0.712 nan 8.270 nan 0.000 0.572 7 A N 0.653 123.466 122.820 -0.012 0.000 6.923 7 A HA -0.253 4.067 4.320 -0.000 0.000 0.267 7 A C -0.728 176.849 177.584 -0.011 0.000 2.116 7 A CA 0.789 52.819 52.037 -0.011 0.000 0.821 7 A CB -0.341 18.651 19.000 -0.013 0.000 1.086 7 A HN 0.594 nan 8.150 nan 0.000 0.409 8 E N -1.174 119.020 120.200 -0.010 0.000 2.246 8 E HA 0.470 4.820 4.350 -0.000 0.000 0.266 8 E C -1.080 175.514 176.600 -0.010 0.000 0.880 8 E CA -0.878 55.516 56.400 -0.010 0.000 0.762 8 E CB 2.054 31.749 29.700 -0.008 0.000 1.180 8 E HN 0.621 nan 8.360 nan 0.000 0.416 9 V N 4.439 124.346 119.914 -0.011 0.000 2.390 9 V HA 0.023 4.143 4.120 -0.000 0.000 0.260 9 V C 0.959 177.048 176.094 -0.008 0.000 1.043 9 V CA 0.411 62.704 62.300 -0.011 0.000 1.047 9 V CB -0.191 31.625 31.823 -0.012 0.000 1.066 9 V HN 0.596 nan 8.190 nan 0.000 0.481 10 R N 3.507 124.002 120.500 -0.008 0.000 2.919 10 R HA -0.004 4.336 4.340 -0.000 0.000 0.271 10 R C 0.052 176.350 176.300 -0.004 0.000 0.995 10 R CA 0.255 56.352 56.100 -0.006 0.000 1.158 10 R CB 0.265 30.561 30.300 -0.007 0.000 1.071 10 R HN 0.661 nan 8.270 nan 0.000 0.476 11 Q N 1.299 121.097 119.800 -0.003 0.000 2.330 11 Q HA 0.389 4.729 4.340 -0.000 0.000 0.269 11 Q C -1.401 174.598 176.000 -0.001 0.000 1.022 11 Q CA -0.380 55.422 55.803 -0.001 0.000 0.796 11 Q CB 1.741 30.478 28.738 -0.001 0.000 1.271 11 Q HN 0.492 nan 8.270 nan 0.000 0.450 12 L N 2.964 124.187 121.223 0.002 0.000 2.295 12 L HA 0.430 4.770 4.340 -0.000 0.000 0.285 12 L C -0.009 176.861 176.870 -0.000 0.000 1.035 12 L CA -0.726 54.114 54.840 0.000 0.000 0.806 12 L CB 1.671 43.732 42.059 0.004 0.000 1.214 12 L HN 0.628 nan 8.230 nan 0.000 0.426 13 Q N 5.037 124.834 119.800 -0.004 0.000 2.271 13 Q HA 0.142 4.482 4.340 -0.000 0.000 0.273 13 Q C -2.164 173.834 176.000 -0.004 0.000 1.051 13 Q CA -1.271 54.530 55.803 -0.004 0.000 0.901 13 Q CB 0.817 29.551 28.738 -0.006 0.000 1.174 13 Q HN 0.283 nan 8.270 nan 0.000 0.385 14 P HA -0.145 nan 4.420 nan 0.000 0.267 14 P C -0.792 176.509 177.300 0.002 0.000 1.195 14 P CA -0.027 63.076 63.100 0.006 0.000 0.773 14 P CB 0.475 32.183 31.700 0.014 0.000 0.837 15 D N 0.754 121.155 120.400 0.003 0.000 2.443 15 D HA -0.047 4.593 4.640 -0.000 0.000 0.234 15 D C 1.005 177.329 176.300 0.040 0.000 1.172 15 D CA 0.493 54.498 54.000 0.009 0.000 0.878 15 D CB 0.520 41.332 40.800 0.021 0.000 1.204 15 D HN 0.239 nan 8.370 nan 0.000 0.453 16 L N 2.382 123.640 121.223 0.057 0.000 2.477 16 L HA -0.001 4.339 4.340 -0.000 0.000 0.220 16 L C 1.818 178.705 176.870 0.028 0.000 1.106 16 L CA 0.007 54.871 54.840 0.040 0.000 0.851 16 L CB 0.220 42.301 42.059 0.038 0.000 0.994 16 L HN 0.290 nan 8.230 nan 0.000 0.462 17 V N -1.898 118.059 119.914 0.072 0.000 2.599 17 V HA -0.107 4.013 4.120 -0.000 0.000 0.237 17 V C 1.717 177.805 176.094 -0.010 0.000 1.081 17 V CA 1.004 63.288 62.300 -0.025 0.000 1.107 17 V CB -0.280 31.448 31.823 -0.158 0.000 0.808 17 V HN 0.196 nan 8.190 nan 0.000 0.486 18 Y N 0.921 121.202 120.300 -0.032 0.000 2.476 18 Y HA 0.427 4.977 4.550 -0.000 0.000 0.283 18 Y C 1.914 177.804 175.900 -0.018 0.000 1.109 18 Y CA 0.459 58.547 58.100 -0.020 0.000 1.246 18 Y CB -0.233 38.223 38.460 -0.008 0.000 1.068 18 Y HN 0.374 nan 8.280 nan 0.000 0.552 19 G N 1.061 109.942 108.800 0.136 0.000 2.256 19 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.272 19 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.272 19 G C -0.610 174.329 174.900 0.065 0.000 1.076 19 G CA 0.404 45.546 45.100 0.069 0.000 0.882 19 G HN 0.334 nan 8.290 nan 0.000 0.497 20 D N -0.824 119.611 120.400 0.057 0.000 2.787 20 D HA 0.438 5.078 4.640 -0.000 0.000 0.246 20 D C 1.670 177.978 176.300 0.014 0.000 1.150 20 D CA 0.071 54.096 54.000 0.042 0.000 0.864 20 D CB 2.127 42.962 40.800 0.059 0.000 1.481 20 D HN 0.461 nan 8.370 nan 0.000 0.509 21 V N 2.903 122.834 119.914 0.028 0.000 2.358 21 V HA -0.157 3.963 4.120 -0.000 0.000 0.246 21 V C 2.335 178.465 176.094 0.060 0.000 1.047 21 V CA 1.170 63.488 62.300 0.029 0.000 1.035 21 V CB -0.831 31.009 31.823 0.030 0.000 0.658 21 V HN 0.555 nan 8.190 nan 0.000 0.452 22 L N 0.852 122.131 121.223 0.093 0.000 2.081 22 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 22 L C 2.287 179.317 176.870 0.267 0.000 1.080 22 L CA 2.370 57.320 54.840 0.183 0.000 0.754 22 L CB -0.888 41.295 42.059 0.207 0.000 0.893 22 L HN 0.250 nan 8.230 nan 0.000 0.433 23 V N -0.256 119.695 119.914 0.063 0.000 2.221 23 V HA -0.293 3.827 4.120 -0.000 0.000 0.240 23 V C 2.611 178.676 176.094 -0.049 0.000 1.041 23 V CA 2.402 64.602 62.300 -0.167 0.000 0.991 23 V CB -1.768 29.815 31.823 -0.401 0.000 0.634 23 V HN 0.665 nan 8.190 nan 0.000 0.450 24 T N 0.629 115.118 114.554 -0.107 0.000 2.624 24 T HA -0.379 3.971 4.350 -0.000 0.000 0.266 24 T C 1.944 176.653 174.700 0.016 0.000 1.050 24 T CA 2.302 64.353 62.100 -0.081 0.000 1.163 24 T CB -1.101 67.733 68.868 -0.056 0.000 0.861 24 T HN 0.645 nan 8.240 nan 0.000 0.443 25 A N 1.282 124.149 122.820 0.077 0.000 1.915 25 A HA -0.108 4.212 4.320 -0.000 0.000 0.220 25 A C 2.104 179.793 177.584 0.175 0.000 1.198 25 A CA 2.205 54.307 52.037 0.109 0.000 0.647 25 A CB -1.244 17.832 19.000 0.127 0.000 0.825 25 A HN 0.559 nan 8.150 nan 0.000 0.456 26 F N 0.497 120.530 119.950 0.138 0.000 2.163 26 F HA -0.029 4.498 4.527 -0.000 0.000 0.297 26 F C 1.888 177.780 175.800 0.153 0.000 1.094 26 F CA 1.323 59.453 58.000 0.216 0.000 1.290 26 F CB -0.302 39.028 39.000 0.551 0.000 1.017 26 F HN 0.176 nan 8.300 nan 0.000 0.483 27 I N 0.562 121.182 120.570 0.084 0.000 2.657 27 I HA -0.311 3.859 4.170 -0.000 0.000 0.261 27 I C 1.734 177.768 176.117 -0.139 0.000 1.212 27 I CA 0.837 62.079 61.300 -0.097 0.000 1.453 27 I CB -0.640 37.222 38.000 -0.229 0.000 1.092 27 I HN 0.257 nan 8.210 nan 0.000 0.452 28 N N 0.757 119.400 118.700 -0.094 0.000 2.333 28 N HA -0.038 4.702 4.740 -0.000 0.000 0.183 28 N C 1.734 177.180 175.510 -0.107 0.000 1.030 28 N CA 0.692 53.693 53.050 -0.082 0.000 0.867 28 N CB -0.099 38.364 38.487 -0.040 0.000 1.027 28 N HN 0.143 nan 8.380 nan 0.000 0.435 29 K N 1.467 121.801 120.400 -0.109 0.000 2.286 29 K HA -0.032 4.288 4.320 -0.000 0.000 0.203 29 K C 1.820 178.302 176.600 -0.195 0.000 1.045 29 K CA 0.453 56.670 56.287 -0.115 0.000 0.935 29 K CB -0.280 32.181 32.500 -0.066 0.000 0.737 29 K HN 0.261 nan 8.250 nan 0.000 0.460 30 I N 0.522 120.902 120.570 -0.317 0.000 2.286 30 I HA -0.087 4.083 4.170 -0.000 0.000 0.245 30 I C 1.509 177.528 176.117 -0.163 0.000 1.104 30 I CA 0.242 61.355 61.300 -0.313 0.000 1.397 30 I CB -0.620 37.160 38.000 -0.367 0.000 1.072 30 I HN 0.215 nan 8.210 nan 0.000 0.417 31 M N 1.711 121.232 119.600 -0.131 0.000 2.249 31 M HA 0.009 4.489 4.480 -0.000 0.000 0.340 31 M C 0.354 176.616 176.300 -0.062 0.000 1.166 31 M CA 0.768 56.019 55.300 -0.083 0.000 1.115 31 M CB 0.474 33.032 32.600 -0.070 0.000 1.606 31 M HN 0.068 nan 8.290 nan 0.000 0.448 32 R N 4.050 124.522 120.500 -0.046 0.000 2.631 32 R HA 0.179 4.519 4.340 -0.000 0.000 0.289 32 R C -1.420 174.865 176.300 -0.024 0.000 1.303 32 R CA -0.151 55.929 56.100 -0.033 0.000 0.989 32 R CB 0.570 30.851 30.300 -0.032 0.000 1.208 32 R HN 0.942 nan 8.270 nan 0.000 0.461 33 D N 2.781 123.169 120.400 -0.020 0.000 3.087 33 D HA -0.108 4.532 4.640 -0.000 0.000 0.208 33 D C 0.678 176.969 176.300 -0.015 0.000 1.030 33 D CA 1.438 55.429 54.000 -0.015 0.000 0.976 33 D CB -1.046 39.747 40.800 -0.012 0.000 1.063 33 D HN 0.950 nan 8.370 nan 0.000 0.443 34 G N 0.382 109.170 108.800 -0.019 0.000 2.234 34 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.260 34 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.260 34 G C 0.264 175.152 174.900 -0.019 0.000 0.987 34 G CA 0.718 45.807 45.100 -0.018 0.000 0.625 34 G HN 0.406 nan 8.290 nan 0.000 0.532 35 K N 0.985 121.373 120.400 -0.019 0.000 2.228 35 K HA 0.355 4.675 4.320 -0.000 0.000 0.284 35 K C 1.223 177.809 176.600 -0.023 0.000 1.088 35 K CA 0.378 56.655 56.287 -0.017 0.000 0.941 35 K CB 1.140 33.632 32.500 -0.014 0.000 1.158 35 K HN 0.403 nan 8.250 nan 0.000 0.438 36 K N 2.558 122.944 120.400 -0.024 0.000 2.044 36 K HA -0.087 4.233 4.320 -0.000 0.000 0.204 36 K C 0.984 177.568 176.600 -0.026 0.000 1.049 36 K CA 1.150 57.417 56.287 -0.033 0.000 0.945 36 K CB 0.096 32.575 32.500 -0.034 0.000 0.724 36 K HN 0.297 nan 8.250 nan 0.000 0.440 37 N N 0.686 119.379 118.700 -0.011 0.000 2.696 37 N HA -0.109 4.631 4.740 -0.000 0.000 0.196 37 N C 0.949 176.463 175.510 0.008 0.000 1.220 37 N CA 0.381 53.433 53.050 0.005 0.000 0.940 37 N CB 0.118 38.612 38.487 0.012 0.000 0.999 37 N HN 0.203 nan 8.380 nan 0.000 0.447 38 L N -1.147 120.073 121.223 -0.005 0.000 2.388 38 L HA 0.378 4.718 4.340 -0.000 0.000 0.209 38 L C 1.803 178.666 176.870 -0.012 0.000 1.061 38 L CA 0.638 55.475 54.840 -0.004 0.000 0.834 38 L CB -0.417 41.636 42.059 -0.009 0.000 1.029 38 L HN 0.033 nan 8.230 nan 0.000 0.473 39 A N -0.529 122.271 122.820 -0.032 0.000 1.975 39 A HA 0.176 4.495 4.320 -0.000 0.000 0.215 39 A C 2.331 179.879 177.584 -0.061 0.000 1.170 39 A CA 1.138 53.142 52.037 -0.055 0.000 0.656 39 A CB -0.795 18.157 19.000 -0.079 0.000 0.821 39 A HN 0.446 nan 8.150 nan 0.000 0.449 40 A N 0.366 123.146 122.820 -0.067 0.000 1.865 40 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 40 A C 2.252 179.810 177.584 -0.043 0.000 1.191 40 A CA 1.630 53.598 52.037 -0.114 0.000 0.623 40 A CB -0.521 18.459 19.000 -0.033 0.000 0.826 40 A HN 0.524 nan 8.150 nan 0.000 0.444 41 R N -0.653 119.881 120.500 0.056 0.000 2.096 41 R HA -0.108 4.232 4.340 -0.000 0.000 0.229 41 R C 2.098 178.470 176.300 0.120 0.000 1.134 41 R CA 1.773 57.948 56.100 0.125 0.000 0.917 41 R CB -0.760 29.591 30.300 0.085 0.000 0.832 41 R HN 0.559 nan 8.270 nan 0.000 0.430 42 I N 0.381 120.988 120.570 0.062 0.000 2.161 42 I HA -0.415 3.755 4.170 -0.000 0.000 0.246 42 I C 2.322 178.481 176.117 0.071 0.000 1.048 42 I CA 1.745 63.071 61.300 0.043 0.000 1.314 42 I CB -0.457 37.542 38.000 -0.002 0.000 1.014 42 I HN 0.181 nan 8.210 nan 0.000 0.418 43 F N 1.194 121.077 119.950 -0.111 0.000 1.997 43 F HA -0.287 4.240 4.527 -0.000 0.000 0.296 43 F C 2.488 178.269 175.800 -0.032 0.000 1.160 43 F CA 1.599 59.522 58.000 -0.128 0.000 1.176 43 F CB -1.191 37.590 39.000 -0.366 0.000 0.964 43 F HN -0.022 nan 8.300 nan 0.000 0.484 44 Y N 0.686 121.365 120.300 0.631 0.000 2.069 44 Y HA -0.346 4.204 4.550 -0.000 0.000 0.278 44 Y C 2.507 178.526 175.900 0.198 0.000 1.175 44 Y CA 0.937 59.288 58.100 0.419 0.000 1.134 44 Y CB -0.749 37.855 38.460 0.240 0.000 0.965 44 Y HN 0.124 nan 8.280 nan 0.000 0.498 45 D N -0.045 120.533 120.400 0.297 0.000 2.254 45 D HA -0.244 4.396 4.640 -0.000 0.000 0.201 45 D C 1.994 178.361 176.300 0.112 0.000 0.998 45 D CA 1.377 55.473 54.000 0.161 0.000 0.885 45 D CB -0.399 40.463 40.800 0.103 0.000 0.915 45 D HN 0.452 nan 8.370 nan 0.000 0.460 46 A N -0.103 122.770 122.820 0.088 0.000 1.930 46 A HA -0.099 4.221 4.320 -0.000 0.000 0.215 46 A C 2.415 180.027 177.584 0.046 0.000 1.176 46 A CA 0.750 52.794 52.037 0.013 0.000 0.632 46 A CB -0.667 18.281 19.000 -0.086 0.000 0.819 46 A HN 0.352 nan 8.150 nan 0.000 0.445 47 C N 0.074 119.443 119.300 0.115 0.000 2.419 47 C HA -0.047 4.413 4.460 -0.000 0.000 0.283 47 C C 2.295 177.377 174.990 0.153 0.000 1.373 47 C CA 1.159 60.278 59.018 0.169 0.000 1.781 47 C CB -1.095 26.862 27.740 0.362 0.000 1.886 47 C HN 0.538 nan 8.230 nan 0.000 0.520 48 K N 0.240 120.723 120.400 0.139 0.000 2.487 48 K HA 0.119 4.439 4.320 -0.000 0.000 0.192 48 K C 1.104 177.752 176.600 0.079 0.000 1.027 48 K CA 0.513 56.861 56.287 0.103 0.000 1.054 48 K CB 0.138 32.695 32.500 0.095 0.000 0.824 48 K HN 0.462 nan 8.250 nan 0.000 0.510 49 I N 0.090 120.707 120.570 0.077 0.000 4.032 49 I HA -0.028 4.142 4.170 -0.000 0.000 0.313 49 I C 1.698 177.863 176.117 0.080 0.000 1.272 49 I CA 0.358 61.702 61.300 0.074 0.000 1.307 49 I CB -0.191 37.850 38.000 0.068 0.000 1.155 49 I HN 0.014 nan 8.210 nan 0.000 0.431 50 I N 0.940 121.558 120.570 0.080 0.000 2.493 50 I HA -0.175 3.995 4.170 -0.000 0.000 0.254 50 I C 2.421 178.584 176.117 0.076 0.000 1.160 50 I CA 1.200 62.547 61.300 0.078 0.000 1.445 50 I CB -0.714 37.331 38.000 0.075 0.000 1.086 50 I HN 0.301 nan 8.210 nan 0.000 0.433 51 Q N 0.174 120.022 119.800 0.080 0.000 2.134 51 Q HA -0.072 4.268 4.340 -0.000 0.000 0.195 51 Q C 2.005 178.038 176.000 0.054 0.000 0.958 51 Q CA 0.822 56.667 55.803 0.070 0.000 0.840 51 Q CB 0.127 28.907 28.738 0.071 0.000 0.918 51 Q HN 0.424 nan 8.270 nan 0.000 0.467 52 E N 1.361 121.594 120.200 0.054 0.000 1.987 52 E HA -0.141 4.209 4.350 -0.000 0.000 0.200 52 E C 1.593 178.219 176.600 0.043 0.000 0.990 52 E CA 0.896 57.323 56.400 0.046 0.000 0.859 52 E CB -0.082 29.646 29.700 0.048 0.000 0.805 52 E HN 0.170 nan 8.360 nan 0.000 0.499 53 K N -0.189 120.241 120.400 0.049 0.000 2.587 53 K HA -0.142 4.178 4.320 -0.000 0.000 0.196 53 K C 0.589 177.208 176.600 0.032 0.000 1.046 53 K CA 0.930 57.242 56.287 0.041 0.000 0.930 53 K CB -0.245 32.287 32.500 0.054 0.000 0.771 53 K HN 0.090 nan 8.250 nan 0.000 0.492 54 T N -1.255 113.321 114.554 0.037 0.000 4.266 54 T HA 0.217 4.567 4.350 -0.000 0.000 0.368 54 T C -0.609 174.113 174.700 0.037 0.000 0.992 54 T CA -0.577 61.542 62.100 0.032 0.000 1.044 54 T CB 0.877 69.763 68.868 0.030 0.000 1.150 54 T HN 0.139 nan 8.240 nan 0.000 0.470 55 G N 4.544 113.363 108.800 0.032 0.000 2.661 55 G HA2 0.483 4.443 3.960 -0.000 0.000 0.292 55 G HA3 0.483 4.443 3.960 -0.000 0.000 0.292 55 G C -0.326 174.597 174.900 0.037 0.000 0.781 55 G CA 0.094 45.214 45.100 0.033 0.000 1.860 55 G HN 0.647 nan 8.290 nan 0.000 0.512 56 Q N 0.982 120.812 119.800 0.049 0.000 2.320 56 Q HA 0.116 4.456 4.340 -0.000 0.000 0.272 56 Q C -0.505 175.543 176.000 0.080 0.000 1.023 56 Q CA -0.687 55.150 55.803 0.056 0.000 0.855 56 Q CB 2.122 30.890 28.738 0.051 0.000 1.367 56 Q HN 0.878 nan 8.270 nan 0.000 0.406 57 E N 1.770 122.024 120.200 0.090 0.000 2.292 57 E HA 0.107 4.457 4.350 -0.000 0.000 0.265 57 E C -1.850 174.851 176.600 0.168 0.000 1.093 57 E CA -1.345 55.135 56.400 0.133 0.000 0.922 57 E CB 0.519 30.296 29.700 0.128 0.000 1.001 57 E HN 0.144 nan 8.360 nan 0.000 0.444 58 P HA -0.250 nan 4.420 nan 0.000 0.217 58 P C 1.284 178.674 177.300 0.150 0.000 1.148 58 P CA 0.941 64.141 63.100 0.167 0.000 0.834 58 P CB 0.103 31.924 31.700 0.202 0.000 0.783 59 L N -1.561 119.813 121.223 0.252 0.000 2.137 59 L HA -0.271 4.069 4.340 -0.000 0.000 0.213 59 L C 2.166 179.142 176.870 0.176 0.000 1.085 59 L CA 1.812 56.782 54.840 0.216 0.000 0.760 59 L CB -0.152 42.173 42.059 0.443 0.000 0.893 59 L HN -0.098 nan 8.230 nan 0.000 0.434 60 K N -1.273 119.222 120.400 0.159 0.000 2.214 60 K HA 0.034 4.354 4.320 -0.000 0.000 0.201 60 K C 1.647 178.308 176.600 0.102 0.000 1.049 60 K CA 0.808 57.167 56.287 0.121 0.000 0.978 60 K CB -0.120 32.434 32.500 0.091 0.000 0.842 60 K HN 0.081 nan 8.250 nan 0.000 0.474 61 V N 1.546 121.519 119.914 0.097 0.000 2.660 61 V HA -0.224 3.896 4.120 -0.000 0.000 0.257 61 V C 1.860 177.986 176.094 0.053 0.000 1.088 61 V CA 1.750 64.087 62.300 0.062 0.000 1.106 61 V CB -0.589 31.271 31.823 0.061 0.000 0.686 61 V HN 0.229 nan 8.190 nan 0.000 0.481 62 F N 1.223 121.124 119.950 -0.081 0.000 2.148 62 F HA 0.032 4.559 4.527 -0.000 0.000 0.285 62 F C 2.365 178.098 175.800 -0.111 0.000 1.092 62 F CA 1.778 59.691 58.000 -0.146 0.000 1.218 62 F CB -0.278 38.639 39.000 -0.138 0.000 1.059 62 F HN -0.065 nan 8.300 nan 0.000 0.490 63 K N 0.367 120.858 120.400 0.152 0.000 2.366 63 K HA -0.272 4.048 4.320 -0.000 0.000 0.202 63 K C 1.878 178.450 176.600 -0.046 0.000 1.045 63 K CA 1.769 58.087 56.287 0.051 0.000 0.934 63 K CB -0.203 32.359 32.500 0.103 0.000 0.746 63 K HN 0.420 nan 8.250 nan 0.000 0.470 64 Q N -1.244 118.523 119.800 -0.056 0.000 2.304 64 Q HA 0.274 4.614 4.340 -0.000 0.000 0.204 64 Q C 1.783 177.715 176.000 -0.112 0.000 0.936 64 Q CA 1.098 56.863 55.803 -0.062 0.000 0.878 64 Q CB -0.160 28.563 28.738 -0.024 0.000 0.983 64 Q HN 0.242 nan 8.270 nan 0.000 0.516 65 A N -0.048 122.673 122.820 -0.164 0.000 1.933 65 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 65 A C 2.134 179.572 177.584 -0.243 0.000 1.175 65 A CA 1.657 53.580 52.037 -0.190 0.000 0.628 65 A CB -0.850 18.016 19.000 -0.224 0.000 0.814 65 A HN 0.259 nan 8.150 nan 0.000 0.444 66 V N 0.053 119.737 119.914 -0.382 0.000 2.223 66 V HA -0.275 3.845 4.120 -0.000 0.000 0.244 66 V C 2.562 178.545 176.094 -0.184 0.000 1.045 66 V CA 2.436 64.520 62.300 -0.360 0.000 1.000 66 V CB -0.885 30.655 31.823 -0.472 0.000 0.635 66 V HN 0.722 nan 8.190 nan 0.000 0.445 67 E N 1.209 121.319 120.200 -0.149 0.000 2.136 67 E HA -0.282 4.068 4.350 -0.000 0.000 0.208 67 E C 1.878 178.447 176.600 -0.052 0.000 1.035 67 E CA 2.346 58.697 56.400 -0.081 0.000 0.838 67 E CB -0.447 29.218 29.700 -0.059 0.000 0.748 67 E HN 0.651 nan 8.360 nan 0.000 0.459 68 N N -0.563 118.104 118.700 -0.054 0.000 2.216 68 N HA -0.071 4.669 4.740 -0.000 0.000 0.183 68 N C 0.368 175.879 175.510 0.003 0.000 1.017 68 N CA 1.053 54.088 53.050 -0.025 0.000 0.861 68 N CB 0.017 38.487 38.487 -0.029 0.000 0.986 68 N HN 0.064 nan 8.380 nan 0.000 0.428 69 V N 2.175 122.091 119.914 0.002 0.000 2.346 69 V HA 0.117 4.237 4.120 -0.000 0.000 0.320 69 V C 0.136 176.290 176.094 0.099 0.000 1.663 69 V CA 0.188 62.538 62.300 0.084 0.000 1.667 69 V CB -0.908 30.978 31.823 0.106 0.000 1.465 69 V HN 0.067 nan 8.190 nan 0.000 0.524 70 K N 3.596 124.037 120.400 0.069 0.000 2.575 70 K HA 0.336 4.656 4.320 -0.000 0.000 0.236 70 K C -2.719 173.931 176.600 0.083 0.000 0.976 70 K CA -1.748 54.563 56.287 0.041 0.000 0.985 70 K CB 2.171 34.663 32.500 -0.014 0.000 1.198 70 K HN 0.147 nan 8.250 nan 0.000 0.464 71 P HA -0.029 nan 4.420 nan 0.000 0.260 71 P C -0.070 177.280 177.300 0.085 0.000 1.207 71 P CA 0.176 63.377 63.100 0.168 0.000 0.780 71 P CB 0.732 32.623 31.700 0.318 0.000 0.789 72 R N 3.515 124.051 120.500 0.061 0.000 2.307 72 R HA 0.180 4.520 4.340 -0.000 0.000 0.199 72 R C 0.297 176.620 176.300 0.038 0.000 1.000 72 R CA 0.569 56.691 56.100 0.037 0.000 1.023 72 R CB 0.062 30.378 30.300 0.026 0.000 0.908 72 R HN 0.473 nan 8.270 nan 0.000 0.473 73 M N 1.405 121.038 119.600 0.053 0.000 2.422 73 M HA 0.072 4.552 4.480 -0.000 0.000 0.200 73 M C -1.426 174.916 176.300 0.069 0.000 0.964 73 M CA -0.425 54.907 55.300 0.053 0.000 0.916 73 M CB 2.107 34.731 32.600 0.041 0.000 2.643 73 M HN 0.091 nan 8.290 nan 0.000 0.429 74 E N 2.271 122.520 120.200 0.083 0.000 2.284 74 E HA 0.734 5.084 4.350 -0.000 0.000 0.255 74 E C -0.668 175.992 176.600 0.100 0.000 1.052 74 E CA -0.979 55.481 56.400 0.101 0.000 0.904 74 E CB 1.879 31.657 29.700 0.129 0.000 1.217 74 E HN 0.380 nan 8.360 nan 0.000 0.438 75 V N -0.481 119.499 119.914 0.109 0.000 2.289 75 V HA 0.453 4.573 4.120 -0.000 0.000 0.272 75 V C 0.053 176.239 176.094 0.152 0.000 1.026 75 V CA -1.008 61.367 62.300 0.126 0.000 0.807 75 V CB 0.228 32.111 31.823 0.100 0.000 1.044 75 V HN 0.592 nan 8.190 nan 0.000 0.443 76 R N 1.759 122.373 120.500 0.190 0.000 2.980 76 R HA 0.323 4.663 4.340 -0.000 0.000 0.285 76 R C 0.584 177.018 176.300 0.223 0.000 1.072 76 R CA 0.055 56.287 56.100 0.220 0.000 1.203 76 R CB 0.284 30.765 30.300 0.302 0.000 1.163 76 R HN 0.718 nan 8.270 nan 0.000 0.545 77 S N -0.539 115.289 115.700 0.213 0.000 2.616 77 S HA 0.501 4.971 4.470 -0.000 0.000 0.277 77 S C -0.696 173.983 174.600 0.132 0.000 1.234 77 S CA -0.555 57.738 58.200 0.155 0.000 1.028 77 S CB 0.790 64.061 63.200 0.119 0.000 0.988 77 S HN 0.485 nan 8.310 nan 0.000 0.522 78 R N 1.919 122.441 120.500 0.036 0.000 2.736 78 R HA 0.364 4.704 4.340 -0.000 0.000 0.250 78 R C -1.808 174.409 176.300 -0.137 0.000 1.098 78 R CA -0.491 55.523 56.100 -0.142 0.000 0.978 78 R CB 0.719 30.874 30.300 -0.242 0.000 1.263 78 R HN 0.671 nan 8.270 nan 0.000 0.460 79 R N 3.131 123.488 120.500 -0.239 0.000 2.514 79 R HA 0.505 4.845 4.340 -0.000 0.000 0.301 79 R C -0.244 175.854 176.300 -0.337 0.000 0.962 79 R CA -0.648 55.307 56.100 -0.242 0.000 0.882 79 R CB 1.717 31.899 30.300 -0.195 0.000 1.143 79 R HN 0.496 nan 8.270 nan 0.000 0.452 80 V N 2.307 121.978 119.914 -0.405 0.000 2.535 80 V HA 0.213 4.333 4.120 -0.000 0.000 0.246 80 V C 1.209 177.089 176.094 -0.357 0.000 1.045 80 V CA 1.344 63.368 62.300 -0.460 0.000 1.058 80 V CB 0.280 31.777 31.823 -0.542 0.000 0.689 80 V HN 1.084 nan 8.190 nan 0.000 0.461 81 G N -1.442 107.172 108.800 -0.311 0.000 2.789 81 G HA2 0.186 4.146 3.960 -0.000 0.000 0.218 81 G HA3 0.186 4.146 3.960 -0.000 0.000 0.218 81 G C 0.506 175.290 174.900 -0.195 0.000 0.980 81 G CA 0.052 45.019 45.100 -0.222 0.000 0.848 81 G HN 0.859 nan 8.290 nan 0.000 0.591 82 G N -1.332 107.324 108.800 -0.241 0.000 3.842 82 G HA2 0.724 4.684 3.960 -0.000 0.000 0.153 82 G HA3 0.724 4.684 3.960 -0.000 0.000 0.153 82 G C 0.194 174.963 174.900 -0.218 0.000 1.165 82 G CA 1.826 46.811 45.100 -0.193 0.000 0.819 82 G HN 1.755 nan 8.290 nan 0.000 0.717 83 A N 0.054 122.667 122.820 -0.346 0.000 2.557 83 A HA 0.697 5.017 4.320 -0.000 0.000 0.292 83 A C -1.817 175.549 177.584 -0.362 0.000 1.139 83 A CA -0.742 51.099 52.037 -0.326 0.000 0.665 83 A CB 0.610 19.402 19.000 -0.347 0.000 1.285 83 A HN 0.029 nan 8.150 nan 0.000 0.433 84 N N 1.430 120.038 118.700 -0.154 0.000 2.485 84 N HA 0.312 5.052 4.740 -0.000 0.000 0.243 84 N C -1.737 173.911 175.510 0.229 0.000 0.987 84 N CA 0.273 53.309 53.050 -0.023 0.000 0.940 84 N CB 0.635 39.144 38.487 0.037 0.000 1.122 84 N HN 0.578 nan 8.380 nan 0.000 0.509 85 Y N 1.277 121.575 120.300 -0.003 0.000 2.717 85 Y HA 0.155 4.705 4.550 0.000 0.000 0.329 85 Y C 0.523 176.546 175.900 0.205 0.000 1.017 85 Y CA -0.981 57.165 58.100 0.076 0.000 1.275 85 Y CB 0.949 39.321 38.460 -0.146 0.000 1.109 85 Y HN 0.184 nan 8.280 nan 0.000 0.511 86 Q N 3.026 123.051 119.800 0.375 0.000 2.282 86 Q HA 0.071 4.411 4.340 -0.000 0.000 0.276 86 Q C -0.166 175.994 176.000 0.266 0.000 1.198 86 Q CA -0.193 55.764 55.803 0.255 0.000 0.943 86 Q CB 0.351 29.199 28.738 0.183 0.000 1.275 86 Q HN 0.400 nan 8.270 nan 0.000 0.424 87 V N 5.360 125.436 119.914 0.269 0.000 2.775 87 V HA 0.243 4.363 4.120 -0.000 0.000 0.299 87 V C -1.751 174.473 176.094 0.218 0.000 1.062 87 V CA -1.472 60.991 62.300 0.271 0.000 1.063 87 V CB 0.770 32.789 31.823 0.327 0.000 0.994 87 V HN 0.670 nan 8.190 nan 0.000 0.483 88 P HA 0.503 nan 4.420 nan 0.000 0.301 88 P C -1.017 176.363 177.300 0.134 0.000 1.338 88 P CA -0.392 62.782 63.100 0.123 0.000 0.834 88 P CB 1.611 33.353 31.700 0.071 0.000 0.967 89 M N 0.628 120.297 119.600 0.116 0.000 3.079 89 M HA 0.559 5.039 4.480 -0.000 0.000 0.277 89 M C -0.562 175.774 176.300 0.059 0.000 1.317 89 M CA -1.047 54.308 55.300 0.092 0.000 0.793 89 M CB 1.843 34.502 32.600 0.098 0.000 1.690 89 M HN 0.054 nan 8.290 nan 0.000 0.451 90 E N 0.399 120.620 120.200 0.035 0.000 2.855 90 E HA 0.573 4.923 4.350 -0.000 0.000 0.259 90 E C -1.041 175.566 176.600 0.013 0.000 1.390 90 E CA -0.917 55.496 56.400 0.022 0.000 1.069 90 E CB 1.221 30.928 29.700 0.011 0.000 1.172 90 E HN 0.383 nan 8.360 nan 0.000 0.668 91 V N 1.817 121.734 119.914 0.006 0.000 2.509 91 V HA 0.063 4.183 4.120 -0.000 0.000 0.289 91 V C -0.300 175.784 176.094 -0.016 0.000 1.026 91 V CA -0.701 61.597 62.300 -0.003 0.000 0.872 91 V CB 1.349 33.180 31.823 0.012 0.000 1.017 91 V HN 0.805 nan 8.190 nan 0.000 0.436 92 S N 6.614 122.296 115.700 -0.029 0.000 2.542 92 S HA 0.078 4.548 4.470 -0.000 0.000 0.287 92 S C -0.757 173.824 174.600 -0.032 0.000 1.315 92 S CA 0.095 58.277 58.200 -0.031 0.000 1.037 92 S CB 0.464 63.640 63.200 -0.039 0.000 0.822 92 S HN 0.633 nan 8.310 nan 0.000 0.513 93 P HA -0.217 nan 4.420 nan 0.000 0.215 93 P C 1.304 178.581 177.300 -0.040 0.000 1.157 93 P CA 1.421 64.503 63.100 -0.029 0.000 0.874 93 P CB -0.028 31.659 31.700 -0.021 0.000 0.790 94 R N 0.079 120.557 120.500 -0.038 0.000 2.196 94 R HA -0.192 4.148 4.340 -0.000 0.000 0.227 94 R C 2.759 179.022 176.300 -0.061 0.000 1.108 94 R CA 2.087 58.161 56.100 -0.042 0.000 0.884 94 R CB -1.189 29.088 30.300 -0.039 0.000 0.839 94 R HN 0.089 nan 8.270 nan 0.000 0.431 95 R N 1.019 121.481 120.500 -0.064 0.000 2.112 95 R HA -0.284 4.056 4.340 -0.000 0.000 0.242 95 R C 2.490 178.717 176.300 -0.121 0.000 1.137 95 R CA 2.260 58.309 56.100 -0.085 0.000 0.944 95 R CB -0.334 29.927 30.300 -0.065 0.000 0.857 95 R HN 0.398 nan 8.270 nan 0.000 0.435 96 Q N -0.142 119.603 119.800 -0.092 0.000 2.325 96 Q HA -0.274 4.066 4.340 -0.000 0.000 0.211 96 Q C 1.837 177.758 176.000 -0.131 0.000 0.988 96 Q CA 2.045 57.789 55.803 -0.098 0.000 0.887 96 Q CB 0.053 28.760 28.738 -0.051 0.000 0.915 96 Q HN 0.523 nan 8.270 nan 0.000 0.440 97 Q N -1.425 118.304 119.800 -0.118 0.000 2.390 97 Q HA 0.013 4.353 4.340 -0.000 0.000 0.216 97 Q C 1.905 177.821 176.000 -0.139 0.000 0.916 97 Q CA 0.796 56.532 55.803 -0.112 0.000 0.911 97 Q CB 0.323 29.023 28.738 -0.063 0.000 1.035 97 Q HN 0.335 nan 8.270 nan 0.000 0.541 98 S N 1.197 116.813 115.700 -0.141 0.000 2.368 98 S HA -0.144 4.326 4.470 -0.000 0.000 0.225 98 S C 1.881 176.318 174.600 -0.272 0.000 1.030 98 S CA 1.107 59.218 58.200 -0.148 0.000 0.999 98 S CB -0.297 62.830 63.200 -0.122 0.000 0.844 98 S HN 0.316 nan 8.310 nan 0.000 0.459 99 L N 1.466 122.435 121.223 -0.423 0.000 1.961 99 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 99 L C 2.888 179.179 176.870 -0.966 0.000 1.072 99 L CA 1.237 55.538 54.840 -0.897 0.000 0.749 99 L CB -1.183 40.256 42.059 -1.033 0.000 0.889 99 L HN 0.317 nan 8.230 nan 0.000 0.432 100 A N 0.784 123.256 122.820 -0.580 0.000 1.862 100 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 100 A C 2.254 179.729 177.584 -0.181 0.000 1.251 100 A CA 2.319 54.187 52.037 -0.282 0.000 0.673 100 A CB -1.272 17.620 19.000 -0.180 0.000 0.843 100 A HN 0.373 nan 8.150 nan 0.000 0.458 101 L N -1.280 119.865 121.223 -0.130 0.000 2.030 101 L HA -0.351 3.989 4.340 -0.000 0.000 0.222 101 L C 2.879 179.825 176.870 0.127 0.000 1.082 101 L CA 2.380 57.249 54.840 0.050 0.000 0.785 101 L CB -0.647 41.499 42.059 0.144 0.000 0.895 101 L HN 0.567 nan 8.230 nan 0.000 0.439 102 R N -0.518 119.957 120.500 -0.042 0.000 2.132 102 R HA -0.242 4.098 4.340 -0.000 0.000 0.233 102 R C 2.246 178.610 176.300 0.106 0.000 1.125 102 R CA 2.503 58.583 56.100 -0.034 0.000 0.914 102 R CB -0.437 29.745 30.300 -0.197 0.000 0.845 102 R HN 0.357 nan 8.270 nan 0.000 0.431 103 W N 0.895 122.225 121.300 0.051 0.000 2.308 103 W HA -0.239 4.421 4.660 -0.000 0.000 0.301 103 W C 2.079 178.629 176.519 0.051 0.000 1.220 103 W CA 0.559 57.926 57.345 0.037 0.000 1.240 103 W CB -1.012 28.457 29.460 0.016 0.000 1.142 103 W HN 0.246 nan 8.180 nan 0.000 0.521 104 L N -0.305 121.083 121.223 0.276 0.000 1.956 104 L HA -0.231 4.109 4.340 -0.000 0.000 0.216 104 L C 2.342 179.357 176.870 0.242 0.000 1.073 104 L CA 1.774 56.743 54.840 0.214 0.000 0.762 104 L CB -1.883 40.269 42.059 0.156 0.000 0.889 104 L HN -0.110 nan 8.230 nan 0.000 0.433 105 V N -0.094 119.993 119.914 0.290 0.000 2.287 105 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 105 V C 2.642 178.801 176.094 0.109 0.000 1.053 105 V CA 1.713 64.107 62.300 0.156 0.000 1.027 105 V CB -0.754 31.086 31.823 0.027 0.000 0.646 105 V HN 0.538 nan 8.190 nan 0.000 0.447 106 Q N 0.230 120.111 119.800 0.134 0.000 2.020 106 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 106 Q C 2.457 178.515 176.000 0.098 0.000 0.982 106 Q CA 1.826 57.699 55.803 0.116 0.000 0.838 106 Q CB -0.514 28.326 28.738 0.169 0.000 0.899 106 Q HN 0.653 nan 8.270 nan 0.000 0.423 107 A N 1.197 124.089 122.820 0.120 0.000 1.972 107 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 107 A C 2.278 179.904 177.584 0.071 0.000 1.169 107 A CA 1.591 53.677 52.037 0.082 0.000 0.635 107 A CB -0.652 18.401 19.000 0.088 0.000 0.810 107 A HN 0.401 nan 8.150 nan 0.000 0.446 108 A N 0.217 123.089 122.820 0.087 0.000 1.854 108 A HA -0.138 4.182 4.320 -0.000 0.000 0.214 108 A C 1.988 179.600 177.584 0.047 0.000 1.192 108 A CA 1.427 53.508 52.037 0.073 0.000 0.611 108 A CB -0.603 18.453 19.000 0.093 0.000 0.832 108 A HN 0.535 nan 8.150 nan 0.000 0.442 109 N N 0.118 118.843 118.700 0.042 0.000 2.069 109 N HA -0.116 4.624 4.740 -0.000 0.000 0.191 109 N C 0.544 176.070 175.510 0.026 0.000 1.031 109 N CA 0.849 53.913 53.050 0.024 0.000 0.852 109 N CB -0.291 38.208 38.487 0.021 0.000 1.018 109 N HN 0.344 nan 8.380 nan 0.000 0.423 110 Q N 1.595 121.415 119.800 0.033 0.000 3.004 110 Q HA 0.164 4.504 4.340 -0.000 0.000 0.256 110 Q C -0.432 175.584 176.000 0.028 0.000 1.387 110 Q CA 0.429 56.248 55.803 0.027 0.000 0.962 110 Q CB -0.225 28.529 28.738 0.027 0.000 1.676 110 Q HN 0.233 nan 8.270 nan 0.000 0.568 111 R N 0.532 121.049 120.500 0.028 0.000 2.817 111 R HA 0.406 4.746 4.340 -0.000 0.000 0.268 111 R C -1.999 174.319 176.300 0.029 0.000 1.027 111 R CA -1.240 54.880 56.100 0.034 0.000 0.928 111 R CB 1.529 31.857 30.300 0.047 0.000 1.228 111 R HN 0.052 nan 8.270 nan 0.000 0.469 112 P HA 0.124 nan 4.420 nan 0.000 0.258 112 P C -0.734 176.587 177.300 0.035 0.000 1.416 112 P CA 0.132 63.251 63.100 0.030 0.000 0.927 112 P CB 0.553 32.270 31.700 0.028 0.000 1.444 113 E N 0.878 121.101 120.200 0.038 0.000 3.196 113 E HA 0.194 4.544 4.350 -0.000 0.000 0.268 113 E C 1.372 177.979 176.600 0.012 0.000 1.430 113 E CA -0.159 56.260 56.400 0.031 0.000 1.176 113 E CB 0.624 30.330 29.700 0.011 0.000 1.228 113 E HN 0.097 nan 8.360 nan 0.000 0.730 114 R N -0.476 120.024 120.500 0.000 0.000 2.561 114 R HA 0.225 4.565 4.340 -0.000 0.000 0.213 114 R C 0.368 176.661 176.300 -0.012 0.000 0.885 114 R CA 0.015 56.115 56.100 -0.002 0.000 1.002 114 R CB 0.683 30.987 30.300 0.005 0.000 1.432 114 R HN 0.180 nan 8.270 nan 0.000 0.651 115 R N 1.119 121.603 120.500 -0.026 0.000 2.288 115 R HA 0.410 4.750 4.340 -0.000 0.000 0.326 115 R C 0.724 176.995 176.300 -0.048 0.000 0.959 115 R CA -0.039 56.042 56.100 -0.031 0.000 0.834 115 R CB 1.603 31.886 30.300 -0.029 0.000 1.157 115 R HN 0.080 nan 8.270 nan 0.000 0.470 116 A N 3.148 125.948 122.820 -0.034 0.000 2.067 116 A HA -0.326 3.994 4.320 -0.000 0.000 0.224 116 A C 2.081 179.636 177.584 -0.050 0.000 1.172 116 A CA 2.387 54.402 52.037 -0.037 0.000 0.662 116 A CB -0.422 18.561 19.000 -0.028 0.000 0.814 116 A HN 0.837 nan 8.150 nan 0.000 0.468 117 A N -0.175 122.617 122.820 -0.046 0.000 1.845 117 A HA -0.017 4.303 4.320 -0.000 0.000 0.215 117 A C 2.390 179.915 177.584 -0.099 0.000 1.195 117 A CA 2.624 54.634 52.037 -0.046 0.000 0.616 117 A CB -1.410 17.581 19.000 -0.015 0.000 0.832 117 A HN 1.188 nan 8.150 nan 0.000 0.443 118 V N -1.249 118.566 119.914 -0.164 0.000 2.255 118 V HA -0.320 3.800 4.120 -0.000 0.000 0.247 118 V C 2.274 178.062 176.094 -0.509 0.000 1.051 118 V CA 2.132 64.210 62.300 -0.369 0.000 1.018 118 V CB -1.369 30.174 31.823 -0.467 0.000 0.641 118 V HN 0.554 nan 8.190 nan 0.000 0.445 119 R N 0.194 120.495 120.500 -0.333 0.000 2.134 119 R HA -0.166 4.174 4.340 -0.000 0.000 0.248 119 R C 2.405 178.676 176.300 -0.048 0.000 1.143 119 R CA 2.215 58.219 56.100 -0.160 0.000 0.957 119 R CB -0.778 29.487 30.300 -0.059 0.000 0.867 119 R HN 0.449 nan 8.270 nan 0.000 0.441 120 I N 0.888 121.439 120.570 -0.033 0.000 2.163 120 I HA -0.253 3.917 4.170 -0.000 0.000 0.243 120 I C 2.666 178.793 176.117 0.016 0.000 1.085 120 I CA 1.532 62.858 61.300 0.044 0.000 1.347 120 I CB -1.551 36.472 38.000 0.039 0.000 1.044 120 I HN 0.200 nan 8.210 nan 0.000 0.408 121 A N 0.391 123.192 122.820 -0.032 0.000 1.851 121 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 121 A C 2.226 179.883 177.584 0.123 0.000 1.195 121 A CA 1.811 53.857 52.037 0.016 0.000 0.622 121 A CB -1.289 17.720 19.000 0.015 0.000 0.831 121 A HN 0.510 nan 8.150 nan 0.000 0.444 122 H N -1.503 117.570 119.070 0.005 0.000 2.280 122 H HA -0.190 4.366 4.556 -0.000 0.000 0.294 122 H C 2.204 177.532 175.328 0.001 0.000 1.064 122 H CA 1.303 57.354 56.048 0.005 0.000 1.208 122 H CB -0.163 29.604 29.762 0.009 0.000 1.365 122 H HN 0.527 nan 8.280 nan 0.000 0.511 123 E N 1.177 121.473 120.200 0.161 0.000 2.355 123 E HA -0.173 4.177 4.350 -0.000 0.000 0.209 123 E C 0.247 176.867 176.600 0.033 0.000 1.050 123 E CA 0.754 57.205 56.400 0.084 0.000 0.843 123 E CB -0.313 29.439 29.700 0.087 0.000 0.742 123 E HN 0.259 nan 8.360 nan 0.000 0.489 127 A N 1.433 124.241 122.820 -0.021 0.000 2.019 127 A HA 0.194 4.514 4.320 -0.000 0.000 0.219 127 A C 2.259 179.819 177.584 -0.039 0.000 1.164 127 A CA 2.224 54.244 52.037 -0.028 0.000 0.644 127 A CB -0.548 18.433 19.000 -0.033 0.000 0.805 127 A HN 0.270 nan 8.150 nan 0.000 0.449 128 A N -0.204 122.589 122.820 -0.046 0.000 1.917 128 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 128 A C 1.989 179.558 177.584 -0.025 0.000 1.182 128 A CA 2.056 54.067 52.037 -0.043 0.000 0.633 128 A CB -0.459 18.524 19.000 -0.030 0.000 0.819 128 A HN 0.642 nan 8.150 nan 0.000 0.448 129 E N -2.030 118.158 120.200 -0.019 0.000 2.112 129 E HA 0.229 4.579 4.350 -0.000 0.000 0.190 129 E C 0.907 177.498 176.600 -0.015 0.000 0.979 129 E CA 0.704 57.096 56.400 -0.014 0.000 0.814 129 E CB 0.010 29.703 29.700 -0.013 0.000 0.762 129 E HN 0.813 nan 8.360 nan 0.000 0.460 130 G N 1.110 109.900 108.800 -0.018 0.000 2.455 130 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.169 130 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.169 130 G C 0.140 175.031 174.900 -0.014 0.000 1.074 130 G CA 0.188 45.278 45.100 -0.016 0.000 0.796 130 G HN 0.318 nan 8.290 nan 0.000 0.489 131 K N -1.219 119.172 120.400 -0.015 0.000 2.652 131 K HA 0.418 4.738 4.320 -0.000 0.000 0.169 131 K C 0.789 177.381 176.600 -0.014 0.000 1.238 131 K CA -0.055 56.223 56.287 -0.015 0.000 1.147 131 K CB 0.255 32.746 32.500 -0.016 0.000 0.985 131 K HN 0.897 nan 8.250 nan 0.000 0.508 132 G N 0.138 108.932 108.800 -0.010 0.000 2.557 132 G HA2 0.436 4.396 3.960 -0.000 0.000 0.292 132 G HA3 0.436 4.396 3.960 -0.000 0.000 0.292 132 G C 0.872 175.769 174.900 -0.006 0.000 1.237 132 G CA -0.262 44.836 45.100 -0.004 0.000 0.978 132 G HN 0.116 nan 8.290 nan 0.000 0.498 133 G N 0.165 108.965 108.800 0.001 0.000 2.545 133 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.217 133 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.217 133 G C 2.106 176.997 174.900 -0.014 0.000 1.218 133 G CA 2.289 47.384 45.100 -0.009 0.000 0.787 133 G HN 1.177 nan 8.290 nan 0.000 0.571 134 A N 0.150 122.982 122.820 0.021 0.000 1.900 134 A HA -0.249 4.071 4.320 -0.000 0.000 0.225 134 A C 2.639 180.237 177.584 0.023 0.000 1.414 134 A CA 3.505 55.577 52.037 0.059 0.000 0.702 134 A CB -1.281 17.775 19.000 0.093 0.000 0.845 134 A HN 0.733 nan 8.150 nan 0.000 0.478 135 V N 0.211 120.135 119.914 0.017 0.000 2.226 135 V HA -0.440 3.680 4.120 -0.000 0.000 0.254 135 V C 2.428 178.487 176.094 -0.058 0.000 1.065 135 V CA 2.776 65.077 62.300 0.002 0.000 1.039 135 V CB -1.046 30.772 31.823 -0.009 0.000 0.653 135 V HN 0.687 nan 8.190 nan 0.000 0.450 136 K N 0.165 120.518 120.400 -0.078 0.000 2.200 136 K HA -0.385 3.935 4.320 -0.000 0.000 0.206 136 K C 2.040 178.525 176.600 -0.192 0.000 0.782 136 K CA 2.890 59.105 56.287 -0.120 0.000 1.047 136 K CB -0.827 31.594 32.500 -0.132 0.000 0.989 136 K HN 0.606 nan 8.250 nan 0.000 0.595 137 K N 0.422 120.614 120.400 -0.348 0.000 2.020 137 K HA -0.182 4.138 4.320 -0.000 0.000 0.212 137 K C 2.109 178.454 176.600 -0.425 0.000 1.050 137 K CA 1.298 57.221 56.287 -0.605 0.000 0.929 137 K CB -0.324 31.331 32.500 -1.408 0.000 0.714 137 K HN 0.209 nan 8.250 nan 0.000 0.443 138 K N 1.670 121.942 120.400 -0.214 0.000 2.189 138 K HA -0.236 4.084 4.320 -0.000 0.000 0.207 138 K C 1.477 178.085 176.600 0.013 0.000 1.046 138 K CA 1.810 58.146 56.287 0.082 0.000 0.928 138 K CB 0.066 32.660 32.500 0.155 0.000 0.720 138 K HN 0.330 nan 8.250 nan 0.000 0.458 139 E N -0.825 119.345 120.200 -0.049 0.000 2.206 139 E HA -0.058 4.292 4.350 -0.000 0.000 0.195 139 E C 1.627 178.191 176.600 -0.061 0.000 0.935 139 E CA 0.407 56.783 56.400 -0.039 0.000 0.875 139 E CB -0.042 29.636 29.700 -0.038 0.000 0.841 139 E HN 0.225 nan 8.360 nan 0.000 0.477 140 D N 0.416 120.753 120.400 -0.105 0.000 2.123 140 D HA -0.148 4.492 4.640 -0.000 0.000 0.196 140 D C 1.789 178.033 176.300 -0.094 0.000 0.992 140 D CA 0.975 54.909 54.000 -0.110 0.000 0.833 140 D CB 0.207 40.911 40.800 -0.159 0.000 0.954 140 D HN -0.054 nan 8.370 nan 0.000 0.455 141 V N -0.135 119.712 119.914 -0.113 0.000 2.535 141 V HA -0.073 4.047 4.120 -0.000 0.000 0.246 141 V C 2.184 178.281 176.094 0.005 0.000 1.045 141 V CA 1.364 63.635 62.300 -0.048 0.000 1.058 141 V CB -0.295 31.509 31.823 -0.031 0.000 0.689 141 V HN 0.218 nan 8.190 nan 0.000 0.461 142 E N -0.064 120.142 120.200 0.009 0.000 2.347 142 E HA -0.143 4.207 4.350 -0.000 0.000 0.196 142 E C 2.336 178.939 176.600 0.005 0.000 1.008 142 E CA 0.568 56.983 56.400 0.025 0.000 0.852 142 E CB 0.059 29.778 29.700 0.031 0.000 0.783 142 E HN 0.439 nan 8.360 nan 0.000 0.505 143 R N -0.412 120.081 120.500 -0.013 0.000 2.153 143 R HA -0.027 4.313 4.340 -0.000 0.000 0.218 143 R C 2.028 178.315 176.300 -0.022 0.000 1.072 143 R CA 0.662 56.750 56.100 -0.021 0.000 0.990 143 R CB 0.017 30.298 30.300 -0.032 0.000 0.889 143 R HN 0.288 nan 8.270 nan 0.000 0.452 144 M N 0.728 120.319 119.600 -0.014 0.000 2.086 144 M HA -0.038 4.442 4.480 -0.000 0.000 0.261 144 M C 1.371 177.661 176.300 -0.015 0.000 1.067 144 M CA 0.940 56.231 55.300 -0.013 0.000 1.116 144 M CB -1.035 31.570 32.600 0.008 0.000 1.348 144 M HN -0.041 nan 8.290 nan 0.000 0.407 145 A N 0.214 123.036 122.820 0.003 0.000 2.406 145 A HA 0.187 4.507 4.320 -0.000 0.000 0.243 145 A C 1.239 178.815 177.584 -0.013 0.000 1.082 145 A CA 0.069 52.109 52.037 0.005 0.000 0.786 145 A CB 0.291 19.306 19.000 0.026 0.000 1.029 145 A HN 0.583 nan 8.150 nan 0.000 0.495 146 E N -1.768 118.421 120.200 -0.018 0.000 4.250 146 E HA -0.311 4.039 4.350 -0.000 0.000 0.325 146 E C 1.142 177.714 176.600 -0.047 0.000 0.640 146 E CA 2.059 58.444 56.400 -0.027 0.000 1.343 146 E CB -1.607 28.083 29.700 -0.017 0.000 1.759 146 E HN 1.098 nan 8.360 nan 0.000 0.401 147 A N 0.230 123.015 122.820 -0.057 0.000 1.963 147 A HA 0.152 4.472 4.320 -0.000 0.000 0.207 147 A C 1.504 179.013 177.584 -0.124 0.000 1.243 147 A CA 0.885 52.876 52.037 -0.078 0.000 0.728 147 A CB -0.013 18.948 19.000 -0.065 0.000 0.895 147 A HN 0.210 nan 8.150 nan 0.000 0.467 148 N N -0.376 118.248 118.700 -0.127 0.000 2.378 148 N HA 0.098 4.838 4.740 -0.000 0.000 0.243 148 N C 1.004 176.399 175.510 -0.193 0.000 1.137 148 N CA -0.225 52.698 53.050 -0.211 0.000 0.862 148 N CB -0.083 38.316 38.487 -0.146 0.000 1.116 148 N HN 0.328 nan 8.380 nan 0.000 0.499 149 R N -0.166 120.248 120.500 -0.144 0.000 2.316 149 R HA 0.020 4.360 4.340 -0.000 0.000 0.202 149 R C 1.772 178.002 176.300 -0.117 0.000 1.029 149 R CA 0.650 56.695 56.100 -0.092 0.000 1.018 149 R CB 0.072 30.335 30.300 -0.062 0.000 0.888 149 R HN 0.325 nan 8.270 nan 0.000 0.471 150 A N 0.510 123.189 122.820 -0.235 0.000 1.829 150 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 150 A C 1.179 178.718 177.584 -0.074 0.000 1.207 150 A CA 1.075 52.974 52.037 -0.230 0.000 0.622 150 A CB -0.993 17.732 19.000 -0.460 0.000 0.846 150 A HN 0.517 nan 8.150 nan 0.000 0.447 151 Y N 0.426 120.586 120.300 -0.232 0.000 2.570 151 Y HA 0.164 4.714 4.550 0.000 0.000 0.358 151 Y C 2.120 177.872 175.900 -0.246 0.000 1.185 151 Y CA -0.425 57.420 58.100 -0.425 0.000 1.299 151 Y CB -0.691 37.530 38.460 -0.399 0.000 1.219 151 Y HN 0.412 nan 8.280 nan 0.000 0.482 152 A N 0.496 123.362 122.820 0.076 0.000 1.897 152 A HA -0.200 4.120 4.320 -0.000 0.000 0.215 152 A C 1.709 179.410 177.584 0.194 0.000 1.181 152 A CA 1.078 53.186 52.037 0.118 0.000 0.620 152 A CB -0.724 18.325 19.000 0.082 0.000 0.821 152 A HN 0.671 nan 8.150 nan 0.000 0.443 153 H N -2.054 117.030 119.070 0.023 0.000 2.898 153 H HA 0.070 4.626 4.556 -0.000 0.000 0.291 153 H C -0.143 175.416 175.328 0.385 0.000 1.101 153 H CA 0.016 56.149 56.048 0.142 0.000 1.210 153 H CB -1.300 28.528 29.762 0.111 0.000 1.278 153 H HN 0.728 nan 8.280 nan 0.000 0.640 154 Y N 0.226 120.507 120.300 -0.033 0.000 2.707 154 Y HA 0.226 4.776 4.550 0.000 0.000 0.249 154 Y C 1.507 177.487 175.900 0.132 0.000 1.166 154 Y CA -0.783 57.285 58.100 -0.053 0.000 1.184 154 Y CB 0.565 38.975 38.460 -0.084 0.000 1.240 154 Y HN 0.163 nan 8.280 nan 0.000 0.547 155 R N 1.031 121.726 120.500 0.324 0.000 2.165 155 R HA -0.263 4.077 4.340 -0.000 0.000 0.254 155 R C 0.825 177.400 176.300 0.459 0.000 1.153 155 R CA 1.961 58.257 56.100 0.326 0.000 0.971 155 R CB -0.593 29.831 30.300 0.205 0.000 0.878 155 R HN 0.520 nan 8.270 nan 0.000 0.449 156 W N 0.000 121.337 121.300 0.061 0.000 2.388 156 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 156 W CA 0.000 57.365 57.345 0.034 0.000 1.226 156 W CB 0.000 29.470 29.460 0.016 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535