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 1n5i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLIAIEGVDG AGKRTLVEKL SGAFRAAGRS VATLAFPRYG QSVAADIAAE DATA SEQUENCE ALHGEHGDLA SSVYAMATLF ALDRAGAVHT IQGLCRGYDV VILDRYVASN DATA SEQUENCE AAYSAARLHE NAAGKAAAWV QRIEFARLGL PKPDWQVLLA VSAELAGERS DATA SEQUENCE RGRAQRDPGR ARDNYERDAE LQQRTGAVYA ELAAQGWGGR WLVVGADVDP DATA SEQUENCE GRLAATLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.275 176.300 -0.041 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 L N 6.003 127.213 121.223 -0.022 0.000 2.305 2 L HA 0.741 5.076 4.340 -0.008 0.000 0.284 2 L C -1.670 175.190 176.870 -0.017 0.000 1.013 2 L CA -0.167 54.638 54.840 -0.057 0.000 0.819 2 L CB 1.464 43.474 42.059 -0.081 0.000 1.227 2 L HN 0.684 nan 8.230 nan 0.000 0.417 3 I N 4.771 125.322 120.570 -0.033 0.000 2.465 3 I HA 0.690 4.855 4.170 -0.008 0.000 0.291 3 I C -0.258 175.838 176.117 -0.035 0.000 1.014 3 I CA -0.690 60.625 61.300 0.026 0.000 1.093 3 I CB 1.971 40.004 38.000 0.054 0.000 1.267 3 I HN 0.735 nan 8.210 nan 0.000 0.431 4 A N 7.403 130.207 122.820 -0.027 0.000 2.318 4 A HA 0.755 5.070 4.320 -0.008 0.000 0.324 4 A C -0.683 176.898 177.584 -0.005 0.000 1.170 4 A CA -0.517 51.510 52.037 -0.017 0.000 0.810 4 A CB 0.817 19.845 19.000 0.046 0.000 1.198 4 A HN 0.514 nan 8.150 nan 0.000 0.484 5 I N 2.737 123.324 120.570 0.028 0.000 2.315 5 I HA 0.368 4.533 4.170 -0.008 0.000 0.291 5 I C 0.085 176.233 176.117 0.051 0.000 1.006 5 I CA -0.094 61.221 61.300 0.025 0.000 1.265 5 I CB 0.764 38.781 38.000 0.027 0.000 1.387 5 I HN 0.611 nan 8.210 nan 0.000 0.475 6 E N 3.708 123.920 120.200 0.020 0.000 2.281 6 E HA 0.868 5.213 4.350 -0.008 0.000 0.262 6 E C -0.056 176.415 176.600 -0.216 0.000 0.933 6 E CA -0.708 55.695 56.400 0.004 0.000 0.809 6 E CB 2.934 32.709 29.700 0.125 0.000 1.242 6 E HN 0.803 nan 8.360 nan 0.000 0.418 7 G N -0.637 107.908 108.800 -0.426 0.000 2.350 7 G HA2 0.222 4.177 3.960 -0.008 0.000 0.305 7 G HA3 0.222 4.177 3.960 -0.008 0.000 0.305 7 G C -0.511 174.411 174.900 0.036 0.000 1.479 7 G CA -0.382 44.464 45.100 -0.424 0.000 0.949 7 G HN 0.419 nan 8.290 nan 0.000 0.651 8 V N -1.251 118.740 119.914 0.128 0.000 3.185 8 V HA 0.490 4.605 4.120 -0.008 0.000 0.305 8 V C 0.352 176.594 176.094 0.245 0.000 1.090 8 V CA -0.624 61.855 62.300 0.297 0.000 1.107 8 V CB 0.874 32.811 31.823 0.190 0.000 1.061 8 V HN 0.657 nan 8.190 nan 0.000 0.480 9 D N 1.670 122.248 120.400 0.298 0.000 2.455 9 D HA 0.359 4.994 4.640 -0.008 0.000 0.241 9 D C 1.204 177.582 176.300 0.131 0.000 1.138 9 D CA 1.762 55.875 54.000 0.189 0.000 0.877 9 D CB 1.109 42.013 40.800 0.174 0.000 1.187 9 D HN 1.390 nan 8.370 nan 0.000 0.451 10 G N 1.805 110.663 108.800 0.096 0.000 2.157 10 G HA2 -0.321 3.634 3.960 -0.008 0.000 0.248 10 G HA3 -0.321 3.634 3.960 -0.008 0.000 0.248 10 G C 1.046 175.979 174.900 0.056 0.000 0.979 10 G CA 0.495 45.637 45.100 0.070 0.000 0.650 10 G HN 0.663 nan 8.290 nan 0.000 0.529 11 A N -0.231 122.624 122.820 0.058 0.000 2.066 11 A HA 0.518 4.833 4.320 -0.008 0.000 0.218 11 A C 2.566 180.164 177.584 0.023 0.000 1.157 11 A CA 2.241 54.299 52.037 0.034 0.000 0.670 11 A CB -0.363 18.650 19.000 0.021 0.000 0.804 11 A HN 2.494 nan 8.150 nan 0.000 0.453 12 G N -1.000 107.818 108.800 0.029 0.000 2.141 12 G HA2 -0.188 3.767 3.960 -0.008 0.000 0.164 12 G HA3 -0.188 3.767 3.960 -0.008 0.000 0.164 12 G C 0.701 175.612 174.900 0.018 0.000 1.009 12 G CA 0.489 45.601 45.100 0.021 0.000 0.677 12 G HN 0.447 nan 8.290 nan 0.000 0.508 13 K N -0.175 120.241 120.400 0.027 0.000 2.026 13 K HA -0.117 4.198 4.320 -0.008 0.000 0.208 13 K C 2.696 179.310 176.600 0.024 0.000 1.048 13 K CA 1.618 57.921 56.287 0.026 0.000 0.929 13 K CB -0.138 32.387 32.500 0.043 0.000 0.713 13 K HN 0.212 nan 8.250 nan 0.000 0.439 14 R N 0.931 121.448 120.500 0.029 0.000 2.105 14 R HA -0.116 4.219 4.340 -0.008 0.000 0.239 14 R C 2.217 178.525 176.300 0.012 0.000 1.135 14 R CA 2.186 58.299 56.100 0.022 0.000 0.967 14 R CB -1.245 29.071 30.300 0.026 0.000 0.861 14 R HN 0.404 nan 8.270 nan 0.000 0.442 15 T N 1.306 115.866 114.554 0.011 0.000 2.777 15 T HA -0.073 4.272 4.350 -0.008 0.000 0.266 15 T C 1.712 176.410 174.700 -0.004 0.000 1.040 15 T CA 1.413 63.514 62.100 0.003 0.000 1.141 15 T CB -0.389 68.481 68.868 0.003 0.000 0.868 15 T HN 0.254 nan 8.240 nan 0.000 0.444 16 L N 1.358 122.579 121.223 -0.004 0.000 2.083 16 L HA 0.001 4.336 4.340 -0.008 0.000 0.209 16 L C 2.378 179.243 176.870 -0.009 0.000 1.083 16 L CA 1.410 56.242 54.840 -0.013 0.000 0.752 16 L CB -0.744 41.307 42.059 -0.012 0.000 0.899 16 L HN 0.066 nan 8.230 nan 0.000 0.433 17 V N 0.263 120.180 119.914 0.005 0.000 2.343 17 V HA -0.278 3.837 4.120 -0.008 0.000 0.247 17 V C 3.023 179.125 176.094 0.014 0.000 1.051 17 V CA 2.133 64.442 62.300 0.015 0.000 1.036 17 V CB -1.393 30.436 31.823 0.010 0.000 0.654 17 V HN 0.679 nan 8.190 nan 0.000 0.451 18 E N 0.403 120.605 120.200 0.004 0.000 2.051 18 E HA -0.302 4.043 4.350 -0.008 0.000 0.192 18 E C 2.122 178.720 176.600 -0.004 0.000 0.991 18 E CA 1.804 58.206 56.400 0.002 0.000 0.799 18 E CB -0.560 29.140 29.700 -0.001 0.000 0.748 18 E HN 0.714 nan 8.360 nan 0.000 0.449 19 K N -0.705 119.684 120.400 -0.018 0.000 2.057 19 K HA -0.010 4.305 4.320 -0.008 0.000 0.207 19 K C 2.273 178.834 176.600 -0.066 0.000 1.049 19 K CA 1.184 57.447 56.287 -0.039 0.000 0.931 19 K CB -0.212 32.260 32.500 -0.047 0.000 0.714 19 K HN 0.256 nan 8.250 nan 0.000 0.440 20 L N 1.266 122.450 121.223 -0.065 0.000 2.046 20 L HA -0.142 4.193 4.340 -0.008 0.000 0.208 20 L C 2.033 178.891 176.870 -0.019 0.000 1.077 20 L CA 1.705 56.469 54.840 -0.126 0.000 0.747 20 L CB -0.509 41.520 42.059 -0.050 0.000 0.896 20 L HN 0.011 nan 8.230 nan 0.000 0.432 21 S N -0.374 115.381 115.700 0.092 0.000 2.370 21 S HA -0.151 4.314 4.470 -0.008 0.000 0.226 21 S C 1.924 176.589 174.600 0.107 0.000 1.033 21 S CA 1.172 59.467 58.200 0.158 0.000 1.011 21 S CB -1.001 62.246 63.200 0.079 0.000 0.852 21 S HN 0.676 nan 8.310 nan 0.000 0.457 22 G N 1.264 110.083 108.800 0.032 0.000 2.418 22 G HA2 -0.050 3.905 3.960 -0.008 0.000 0.217 22 G HA3 -0.050 3.905 3.960 -0.008 0.000 0.217 22 G C 1.565 176.460 174.900 -0.009 0.000 1.158 22 G CA 0.912 46.020 45.100 0.013 0.000 0.771 22 G HN 0.580 nan 8.290 nan 0.000 0.545 23 A N 0.479 123.250 122.820 -0.082 0.000 1.877 23 A HA 0.104 4.419 4.320 -0.008 0.000 0.216 23 A C 2.165 179.678 177.584 -0.117 0.000 1.186 23 A CA 1.462 53.404 52.037 -0.159 0.000 0.620 23 A CB -0.563 18.250 19.000 -0.312 0.000 0.822 23 A HN 0.258 nan 8.150 nan 0.000 0.443 24 F N -0.052 119.883 119.950 -0.025 0.000 2.102 24 F HA -0.107 4.415 4.527 -0.008 0.000 0.298 24 F C 2.556 178.353 175.800 -0.005 0.000 1.105 24 F CA 1.650 59.639 58.000 -0.018 0.000 1.239 24 F CB -0.519 38.471 39.000 -0.017 0.000 0.991 24 F HN 0.114 nan 8.300 nan 0.000 0.474 25 R N -0.180 120.437 120.500 0.196 0.000 2.120 25 R HA -0.093 4.243 4.340 -0.008 0.000 0.234 25 R C 2.330 178.673 176.300 0.071 0.000 1.123 25 R CA 1.033 57.201 56.100 0.114 0.000 0.975 25 R CB -0.685 29.666 30.300 0.086 0.000 0.866 25 R HN 0.271 nan 8.270 nan 0.000 0.446 26 A N 1.055 123.905 122.820 0.050 0.000 1.969 26 A HA -0.015 4.300 4.320 -0.008 0.000 0.218 26 A C 2.115 179.716 177.584 0.028 0.000 1.169 26 A CA 1.460 53.511 52.037 0.023 0.000 0.635 26 A CB -0.267 18.731 19.000 -0.004 0.000 0.810 26 A HN 0.353 nan 8.150 nan 0.000 0.445 27 A N -1.640 121.209 122.820 0.049 0.000 2.259 27 A HA 0.425 4.740 4.320 -0.008 0.000 0.208 27 A C 1.639 179.261 177.584 0.064 0.000 1.201 27 A CA 1.069 53.139 52.037 0.055 0.000 0.824 27 A CB -0.977 18.070 19.000 0.079 0.000 0.838 27 A HN 1.840 nan 8.150 nan 0.000 0.485 28 G N -0.506 108.331 108.800 0.062 0.000 2.136 28 G HA2 -0.211 3.745 3.960 -0.008 0.000 0.242 28 G HA3 -0.211 3.745 3.960 -0.008 0.000 0.242 28 G C -0.017 174.915 174.900 0.055 0.000 0.989 28 G CA 0.063 45.193 45.100 0.049 0.000 0.682 28 G HN 0.479 nan 8.290 nan 0.000 0.522 29 R N 0.674 121.224 120.500 0.083 0.000 2.474 29 R HA 0.644 4.979 4.340 -0.008 0.000 0.295 29 R C 0.582 176.919 176.300 0.062 0.000 0.980 29 R CA -0.127 56.010 56.100 0.061 0.000 0.934 29 R CB 1.136 31.472 30.300 0.061 0.000 1.101 29 R HN 0.647 nan 8.270 nan 0.000 0.469 30 S N 0.229 115.958 115.700 0.048 0.000 2.545 30 S HA 0.490 4.955 4.470 -0.008 0.000 0.275 30 S C 0.219 174.910 174.600 0.151 0.000 1.299 30 S CA -0.734 57.529 58.200 0.106 0.000 1.048 30 S CB 1.099 64.333 63.200 0.056 0.000 0.938 30 S HN 0.288 nan 8.310 nan 0.000 0.496 31 V N 1.647 121.671 119.914 0.183 0.000 2.656 31 V HA 0.848 4.963 4.120 -0.008 0.000 0.307 31 V C 0.047 176.061 176.094 -0.133 0.000 1.051 31 V CA -0.641 61.678 62.300 0.032 0.000 0.893 31 V CB 1.575 33.411 31.823 0.022 0.000 0.999 31 V HN 1.246 nan 8.190 nan 0.000 0.426 32 A N 2.678 125.252 122.820 -0.410 0.000 2.401 32 A HA 0.984 5.299 4.320 -0.008 0.000 0.310 32 A C -0.208 177.170 177.584 -0.343 0.000 1.075 32 A CA -0.425 51.215 52.037 -0.662 0.000 0.746 32 A CB 2.005 20.220 19.000 -1.309 0.000 1.277 32 A HN 1.022 nan 8.150 nan 0.000 0.425 33 T N -0.645 113.750 114.554 -0.264 0.000 2.893 33 T HA 0.670 5.015 4.350 -0.008 0.000 0.293 33 T C -1.071 173.518 174.700 -0.185 0.000 1.027 33 T CA -0.586 61.408 62.100 -0.177 0.000 0.988 33 T CB 1.276 70.078 68.868 -0.110 0.000 1.043 33 T HN 1.454 nan 8.240 nan 0.000 0.461 34 L N 1.994 123.105 121.223 -0.186 0.000 2.436 34 L HA 0.898 5.233 4.340 -0.008 0.000 0.268 34 L C -0.998 175.700 176.870 -0.286 0.000 0.974 34 L CA -0.721 53.965 54.840 -0.258 0.000 0.826 34 L CB 1.750 43.635 42.059 -0.291 0.000 1.291 34 L HN 1.154 nan 8.230 nan 0.000 0.406 35 A N 3.926 126.542 122.820 -0.340 0.000 2.342 35 A HA 0.841 5.156 4.320 -0.008 0.000 0.323 35 A C -1.483 175.839 177.584 -0.437 0.000 1.125 35 A CA -0.306 51.574 52.037 -0.261 0.000 0.785 35 A CB 0.604 19.534 19.000 -0.117 0.000 1.221 35 A HN 0.536 nan 8.150 nan 0.000 0.463 36 F N 1.716 121.649 119.950 -0.029 0.000 2.508 36 F HA 0.563 5.085 4.527 -0.008 0.000 0.325 36 F C -2.134 173.583 175.800 -0.139 0.000 1.090 36 F CA -2.107 55.853 58.000 -0.065 0.000 0.945 36 F CB 1.989 41.007 39.000 0.029 0.000 1.156 36 F HN 0.325 nan 8.300 nan 0.000 0.463 37 P HA 0.230 nan 4.420 nan 0.000 0.274 37 P C -0.668 176.370 177.300 -0.437 0.000 1.231 37 P CA -0.504 62.485 63.100 -0.185 0.000 0.790 37 P CB 0.551 32.018 31.700 -0.387 0.000 0.951 38 R N 1.894 122.286 120.500 -0.180 0.000 4.138 38 R HA 0.174 4.510 4.340 -0.008 0.000 0.206 38 R C -0.247 175.999 176.300 -0.091 0.000 1.667 38 R CA -0.324 55.672 56.100 -0.173 0.000 1.481 38 R CB -0.813 29.439 30.300 -0.079 0.000 1.388 38 R HN 0.485 nan 8.270 nan 0.000 0.776 39 Y N 0.383 120.717 120.300 0.058 0.000 2.805 39 Y HA -0.050 4.495 4.550 -0.009 0.000 0.337 39 Y C 1.920 177.833 175.900 0.023 0.000 1.252 39 Y CA 1.523 59.651 58.100 0.046 0.000 1.515 39 Y CB 0.142 38.624 38.460 0.038 0.000 1.305 39 Y HN 0.715 nan 8.280 nan 0.000 0.600 40 G N 1.341 110.258 108.800 0.196 0.000 2.550 40 G HA2 -0.403 3.552 3.960 -0.008 0.000 0.233 40 G HA3 -0.403 3.552 3.960 -0.008 0.000 0.233 40 G C 1.261 176.203 174.900 0.070 0.000 1.170 40 G CA 0.747 45.909 45.100 0.104 0.000 0.693 40 G HN 0.594 nan 8.290 nan 0.000 0.512 41 Q N 0.426 120.263 119.800 0.061 0.000 2.212 41 Q HA 0.331 4.666 4.340 -0.008 0.000 0.199 41 Q C 1.289 177.316 176.000 0.045 0.000 0.950 41 Q CA 1.267 57.094 55.803 0.039 0.000 0.863 41 Q CB 0.078 28.826 28.738 0.017 0.000 0.944 41 Q HN 0.564 nan 8.270 nan 0.000 0.465 42 S N -0.707 115.028 115.700 0.059 0.000 2.498 42 S HA 0.246 4.711 4.470 -0.008 0.000 0.317 42 S C 0.810 175.446 174.600 0.061 0.000 1.090 42 S CA -0.699 57.537 58.200 0.060 0.000 1.089 42 S CB 1.628 64.872 63.200 0.074 0.000 0.997 42 S HN 0.132 nan 8.310 nan 0.000 0.470 43 V N 5.509 125.447 119.914 0.039 0.000 2.343 43 V HA -0.145 3.971 4.120 -0.008 0.000 0.247 43 V C 2.818 178.916 176.094 0.008 0.000 1.051 43 V CA 2.393 64.708 62.300 0.025 0.000 1.036 43 V CB -1.348 30.477 31.823 0.005 0.000 0.654 43 V HN 0.957 nan 8.190 nan 0.000 0.451 44 A N 0.178 122.996 122.820 -0.002 0.000 1.883 44 A HA -0.188 4.127 4.320 -0.008 0.000 0.217 44 A C 2.455 180.011 177.584 -0.046 0.000 1.186 44 A CA 2.348 54.361 52.037 -0.041 0.000 0.624 44 A CB -0.881 18.100 19.000 -0.031 0.000 0.822 44 A HN 0.587 nan 8.150 nan 0.000 0.444 45 A N -0.078 122.759 122.820 0.028 0.000 1.902 45 A HA -0.199 4.116 4.320 -0.008 0.000 0.217 45 A C 1.799 179.517 177.584 0.223 0.000 1.181 45 A CA 1.917 54.012 52.037 0.096 0.000 0.623 45 A CB -0.601 18.441 19.000 0.069 0.000 0.818 45 A HN 0.500 nan 8.150 nan 0.000 0.443 46 D N 0.045 120.565 120.400 0.201 0.000 2.097 46 D HA -0.102 4.533 4.640 -0.008 0.000 0.197 46 D C 1.910 178.285 176.300 0.125 0.000 0.984 46 D CA 1.187 55.305 54.000 0.197 0.000 0.826 46 D CB -0.383 40.495 40.800 0.131 0.000 0.973 46 D HN 0.520 nan 8.370 nan 0.000 0.460 47 I N 1.337 121.932 120.570 0.041 0.000 2.226 47 I HA -0.262 3.903 4.170 -0.008 0.000 0.245 47 I C 2.516 178.643 176.117 0.016 0.000 1.100 47 I CA 0.959 62.241 61.300 -0.031 0.000 1.374 47 I CB -0.224 37.648 38.000 -0.213 0.000 1.057 47 I HN -0.080 nan 8.210 nan 0.000 0.413 48 A N 0.840 123.620 122.820 -0.067 0.000 1.877 48 A HA -0.184 4.131 4.320 -0.008 0.000 0.216 48 A C 2.567 180.169 177.584 0.030 0.000 1.186 48 A CA 1.959 53.895 52.037 -0.167 0.000 0.620 48 A CB -0.881 17.750 19.000 -0.615 0.000 0.822 48 A HN 0.430 nan 8.150 nan 0.000 0.443 49 A N -0.276 122.647 122.820 0.171 0.000 1.902 49 A HA -0.183 4.133 4.320 -0.008 0.000 0.217 49 A C 1.906 179.608 177.584 0.196 0.000 1.181 49 A CA 1.788 53.954 52.037 0.214 0.000 0.623 49 A CB -0.578 18.503 19.000 0.135 0.000 0.818 49 A HN 0.632 nan 8.150 nan 0.000 0.443 50 E N -0.257 120.031 120.200 0.146 0.000 2.077 50 E HA -0.097 4.249 4.350 -0.008 0.000 0.193 50 E C 2.264 178.933 176.600 0.115 0.000 0.989 50 E CA 1.028 57.498 56.400 0.116 0.000 0.800 50 E CB -0.300 29.506 29.700 0.176 0.000 0.746 50 E HN 0.623 nan 8.360 nan 0.000 0.452 51 A N 0.924 123.861 122.820 0.195 0.000 1.933 51 A HA -0.134 4.181 4.320 -0.008 0.000 0.218 51 A C 2.039 179.639 177.584 0.028 0.000 1.175 51 A CA 0.985 53.098 52.037 0.127 0.000 0.628 51 A CB -0.482 18.589 19.000 0.119 0.000 0.814 51 A HN 0.168 nan 8.150 nan 0.000 0.444 52 L N -1.377 119.846 121.223 0.001 0.000 2.610 52 L HA -0.012 4.323 4.340 -0.008 0.000 0.232 52 L C 0.936 177.651 176.870 -0.258 0.000 1.149 52 L CA 0.508 55.257 54.840 -0.152 0.000 0.872 52 L CB -0.312 41.591 42.059 -0.260 0.000 0.992 52 L HN 0.462 nan 8.230 nan 0.000 0.447 53 H N -0.949 118.084 119.070 -0.060 0.000 2.512 53 H HA 0.300 4.852 4.556 -0.007 0.000 0.276 53 H C 1.224 176.516 175.328 -0.061 0.000 1.126 53 H CA 0.363 56.376 56.048 -0.058 0.000 1.060 53 H CB 0.761 30.484 29.762 -0.066 0.000 1.646 53 H HN 0.186 nan 8.280 nan 0.000 0.571 54 G N 0.139 108.939 108.800 0.000 0.000 2.175 54 G HA2 -0.250 3.705 3.960 -0.008 0.000 0.244 54 G HA3 -0.250 3.705 3.960 -0.008 0.000 0.244 54 G C 0.213 175.076 174.900 -0.060 0.000 0.982 54 G CA -0.061 45.027 45.100 -0.021 0.000 0.641 54 G HN 0.447 nan 8.290 nan 0.000 0.527 55 E N -0.457 119.671 120.200 -0.121 0.000 2.302 55 E HA 0.568 4.913 4.350 -0.008 0.000 0.255 55 E C 0.510 176.961 176.600 -0.249 0.000 1.099 55 E CA -0.854 55.362 56.400 -0.307 0.000 0.929 55 E CB 0.381 29.705 29.700 -0.626 0.000 1.203 55 E HN 0.356 nan 8.360 nan 0.000 0.459 56 H N -0.355 118.717 119.070 0.003 0.000 2.756 56 H HA -0.205 4.345 4.556 -0.009 0.000 0.315 56 H C 0.886 176.215 175.328 0.002 0.000 1.210 56 H CA 0.643 56.691 56.048 0.000 0.000 1.150 56 H CB -2.153 27.606 29.762 -0.005 0.000 1.463 56 H HN 0.939 nan 8.280 nan 0.000 0.427 57 G N 1.457 110.296 108.800 0.065 0.000 2.685 57 G HA2 -0.443 3.512 3.960 -0.008 0.000 0.329 57 G HA3 -0.443 3.512 3.960 -0.008 0.000 0.329 57 G C 0.829 175.756 174.900 0.045 0.000 1.271 57 G CA 1.400 46.527 45.100 0.045 0.000 1.003 57 G HN 0.629 nan 8.290 nan 0.000 0.549 58 D N 1.005 121.430 120.400 0.042 0.000 2.336 58 D HA 0.232 4.868 4.640 -0.008 0.000 0.228 58 D C 2.110 178.436 176.300 0.044 0.000 1.120 58 D CA 0.458 54.480 54.000 0.038 0.000 0.839 58 D CB 0.094 40.911 40.800 0.028 0.000 0.932 58 D HN 0.487 nan 8.370 nan 0.000 0.509 59 L N 0.504 121.761 121.223 0.056 0.000 1.989 59 L HA -0.178 4.157 4.340 -0.008 0.000 0.211 59 L C 2.276 179.176 176.870 0.050 0.000 1.071 59 L CA 1.725 56.594 54.840 0.049 0.000 0.749 59 L CB -0.318 41.778 42.059 0.060 0.000 0.890 59 L HN 0.179 nan 8.230 nan 0.000 0.431 60 A N -0.801 122.054 122.820 0.058 0.000 2.125 60 A HA -0.179 4.136 4.320 -0.008 0.000 0.219 60 A C 2.328 179.970 177.584 0.097 0.000 1.156 60 A CA 1.483 53.563 52.037 0.072 0.000 0.671 60 A CB -0.658 18.373 19.000 0.052 0.000 0.794 60 A HN 0.669 nan 8.150 nan 0.000 0.459 61 S N -0.858 114.885 115.700 0.072 0.000 2.481 61 S HA 0.029 4.494 4.470 -0.008 0.000 0.231 61 S C 1.021 175.661 174.600 0.067 0.000 0.996 61 S CA 0.723 58.964 58.200 0.068 0.000 0.942 61 S CB -0.456 62.772 63.200 0.046 0.000 0.768 61 S HN 0.459 nan 8.310 nan 0.000 0.520 62 S N 0.553 116.293 115.700 0.067 0.000 2.438 62 S HA 0.437 4.902 4.470 -0.008 0.000 0.293 62 S C 0.970 175.621 174.600 0.086 0.000 1.141 62 S CA -0.766 57.474 58.200 0.067 0.000 1.080 62 S CB 1.113 64.344 63.200 0.050 0.000 0.978 62 S HN 0.171 nan 8.310 nan 0.000 0.479 63 V N 6.092 126.059 119.914 0.089 0.000 2.343 63 V HA -0.125 3.990 4.120 -0.008 0.000 0.247 63 V C 1.544 177.609 176.094 -0.049 0.000 1.051 63 V CA 1.782 64.105 62.300 0.038 0.000 1.036 63 V CB -0.984 30.835 31.823 -0.006 0.000 0.654 63 V HN 0.949 nan 8.190 nan 0.000 0.451 64 Y N 0.401 120.597 120.300 -0.174 0.000 2.373 64 Y HA 0.005 4.549 4.550 -0.010 0.000 0.293 64 Y C 2.437 178.257 175.900 -0.133 0.000 1.129 64 Y CA 0.882 58.788 58.100 -0.324 0.000 1.226 64 Y CB -0.758 37.392 38.460 -0.517 0.000 1.000 64 Y HN 0.181 nan 8.280 nan 0.000 0.549 65 A N -0.258 122.609 122.820 0.077 0.000 1.873 65 A HA -0.175 4.140 4.320 -0.008 0.000 0.215 65 A C 2.192 179.794 177.584 0.029 0.000 1.186 65 A CA 1.649 53.720 52.037 0.057 0.000 0.616 65 A CB -0.527 18.495 19.000 0.038 0.000 0.823 65 A HN 0.235 nan 8.150 nan 0.000 0.442 66 M N -0.277 119.346 119.600 0.040 0.000 2.086 66 M HA -0.092 4.383 4.480 -0.008 0.000 0.261 66 M C 2.525 178.874 176.300 0.081 0.000 1.067 66 M CA 1.592 56.901 55.300 0.015 0.000 1.116 66 M CB -1.612 31.100 32.600 0.187 0.000 1.348 66 M HN 0.480 nan 8.290 nan 0.000 0.407 67 A N -0.269 122.655 122.820 0.174 0.000 1.940 67 A HA -0.148 4.167 4.320 -0.008 0.000 0.219 67 A C 2.332 180.096 177.584 0.299 0.000 1.176 67 A CA 2.282 54.488 52.037 0.282 0.000 0.631 67 A CB -1.140 17.951 19.000 0.152 0.000 0.814 67 A HN 0.496 nan 8.150 nan 0.000 0.446 68 T N 0.455 115.167 114.554 0.263 0.000 2.746 68 T HA -0.074 4.271 4.350 -0.008 0.000 0.267 68 T C 1.793 176.541 174.700 0.080 0.000 1.039 68 T CA 1.401 63.652 62.100 0.252 0.000 1.142 68 T CB -0.361 68.655 68.868 0.246 0.000 0.866 68 T HN 0.382 nan 8.240 nan 0.000 0.444 69 L N -0.288 120.908 121.223 -0.046 0.000 2.046 69 L HA -0.053 4.282 4.340 -0.008 0.000 0.208 69 L C 2.300 179.075 176.870 -0.160 0.000 1.077 69 L CA 1.370 56.107 54.840 -0.172 0.000 0.747 69 L CB -0.592 41.258 42.059 -0.350 0.000 0.896 69 L HN 0.226 nan 8.230 nan 0.000 0.432 70 F N 0.035 120.006 119.950 0.034 0.000 2.234 70 F HA -0.121 4.401 4.527 -0.010 0.000 0.299 70 F C 2.559 178.323 175.800 -0.060 0.000 1.087 70 F CA 0.950 58.949 58.000 -0.002 0.000 1.340 70 F CB -0.932 38.071 39.000 0.005 0.000 1.031 70 F HN -0.001 nan 8.300 nan 0.000 0.500 71 A N -0.021 122.867 122.820 0.113 0.000 1.929 71 A HA -0.058 4.257 4.320 -0.008 0.000 0.216 71 A C 2.232 179.795 177.584 -0.035 0.000 1.176 71 A CA 1.063 53.087 52.037 -0.022 0.000 0.628 71 A CB -0.960 18.019 19.000 -0.035 0.000 0.816 71 A HN 0.365 nan 8.150 nan 0.000 0.444 72 L N -0.370 120.854 121.223 0.002 0.000 2.141 72 L HA -0.159 4.176 4.340 -0.008 0.000 0.209 72 L C 2.368 179.251 176.870 0.023 0.000 1.094 72 L CA 1.506 56.348 54.840 0.002 0.000 0.763 72 L CB -0.497 41.564 42.059 0.003 0.000 0.908 72 L HN 0.474 nan 8.230 nan 0.000 0.437 73 D N 0.505 120.932 120.400 0.046 0.000 2.084 73 D HA -0.194 4.442 4.640 -0.008 0.000 0.196 73 D C 2.271 178.653 176.300 0.138 0.000 0.985 73 D CA 1.493 55.559 54.000 0.109 0.000 0.826 73 D CB 0.072 40.973 40.800 0.169 0.000 0.978 73 D HN 0.058 nan 8.370 nan 0.000 0.456 74 R N -0.089 120.410 120.500 -0.002 0.000 2.096 74 R HA -0.009 4.326 4.340 -0.008 0.000 0.235 74 R C 2.394 178.695 176.300 0.002 0.000 1.127 74 R CA 1.137 57.154 56.100 -0.139 0.000 0.968 74 R CB -0.367 29.637 30.300 -0.493 0.000 0.861 74 R HN 0.229 nan 8.270 nan 0.000 0.440 75 A N 0.532 123.342 122.820 -0.017 0.000 1.978 75 A HA -0.097 4.218 4.320 -0.008 0.000 0.220 75 A C 2.211 179.823 177.584 0.047 0.000 1.170 75 A CA 1.732 53.770 52.037 0.002 0.000 0.636 75 A CB -0.803 18.187 19.000 -0.017 0.000 0.810 75 A HN 0.473 nan 8.150 nan 0.000 0.448 76 G N -1.620 107.222 108.800 0.069 0.000 2.744 76 G HA2 0.260 4.216 3.960 -0.008 0.000 0.211 76 G HA3 0.260 4.216 3.960 -0.008 0.000 0.211 76 G C 1.034 176.000 174.900 0.110 0.000 1.143 76 G CA 0.873 46.020 45.100 0.078 0.000 0.788 76 G HN 0.805 nan 8.290 nan 0.000 0.534 77 A N -0.326 122.594 122.820 0.167 0.000 2.390 77 A HA 0.522 4.837 4.320 -0.008 0.000 0.232 77 A C 2.062 179.755 177.584 0.182 0.000 1.233 77 A CA 0.187 52.350 52.037 0.210 0.000 0.907 77 A CB 0.243 19.494 19.000 0.419 0.000 0.967 77 A HN 0.095 nan 8.150 nan 0.000 0.512 78 V N -0.030 119.965 119.914 0.135 0.000 2.282 78 V HA -0.339 3.777 4.120 -0.008 0.000 0.249 78 V C 2.904 179.053 176.094 0.091 0.000 1.057 78 V CA 2.946 65.314 62.300 0.114 0.000 1.032 78 V CB -1.592 30.277 31.823 0.077 0.000 0.645 78 V HN 0.848 nan 8.190 nan 0.000 0.447 79 H N -0.897 118.217 119.070 0.072 0.000 2.352 79 H HA -0.216 4.335 4.556 -0.008 0.000 0.299 79 H C 2.460 177.822 175.328 0.057 0.000 1.097 79 H CA 2.535 58.616 56.048 0.055 0.000 1.311 79 H CB -1.212 28.577 29.762 0.045 0.000 1.377 79 H HN 0.516 nan 8.280 nan 0.000 0.504 80 T N 0.273 114.865 114.554 0.063 0.000 2.708 80 T HA -0.092 4.253 4.350 -0.008 0.000 0.266 80 T C 2.273 177.002 174.700 0.048 0.000 1.037 80 T CA 1.564 63.694 62.100 0.049 0.000 1.146 80 T CB -0.339 68.552 68.868 0.038 0.000 0.865 80 T HN 0.602 nan 8.240 nan 0.000 0.435 81 I N 1.136 121.752 120.570 0.077 0.000 2.163 81 I HA -0.244 3.921 4.170 -0.008 0.000 0.243 81 I C 2.840 178.986 176.117 0.048 0.000 1.085 81 I CA 1.452 62.790 61.300 0.064 0.000 1.347 81 I CB -0.516 37.553 38.000 0.116 0.000 1.044 81 I HN 0.324 nan 8.210 nan 0.000 0.408 82 Q N 0.557 120.390 119.800 0.056 0.000 2.084 82 Q HA -0.152 4.183 4.340 -0.008 0.000 0.202 82 Q C 2.397 178.424 176.000 0.044 0.000 0.978 82 Q CA 1.632 57.462 55.803 0.045 0.000 0.844 82 Q CB -0.473 28.291 28.738 0.043 0.000 0.898 82 Q HN 0.663 nan 8.270 nan 0.000 0.426 83 G N 1.027 109.856 108.800 0.049 0.000 2.418 83 G HA2 -0.205 3.750 3.960 -0.008 0.000 0.217 83 G HA3 -0.205 3.750 3.960 -0.008 0.000 0.217 83 G C 1.424 176.380 174.900 0.093 0.000 1.158 83 G CA 0.443 45.578 45.100 0.058 0.000 0.771 83 G HN 0.157 nan 8.290 nan 0.000 0.545 84 L N 0.002 121.277 121.223 0.087 0.000 2.056 84 L HA -0.093 4.242 4.340 -0.008 0.000 0.207 84 L C 2.952 179.917 176.870 0.158 0.000 1.078 84 L CA 0.664 55.580 54.840 0.127 0.000 0.749 84 L CB -0.447 41.590 42.059 -0.037 0.000 0.901 84 L HN 0.241 nan 8.230 nan 0.000 0.433 85 C N -0.228 119.114 119.300 0.070 0.000 2.432 85 C HA -0.129 4.326 4.460 -0.008 0.000 0.280 85 C C 3.338 178.360 174.990 0.054 0.000 1.353 85 C CA 1.257 60.304 59.018 0.048 0.000 1.766 85 C CB -1.224 26.527 27.740 0.017 0.000 1.924 85 C HN 0.574 nan 8.230 nan 0.000 0.509 86 R N 0.256 120.789 120.500 0.055 0.000 2.161 86 R HA 0.193 4.529 4.340 -0.008 0.000 0.213 86 R C 2.215 178.521 176.300 0.012 0.000 1.055 86 R CA 1.599 57.715 56.100 0.027 0.000 0.996 86 R CB -1.365 28.947 30.300 0.020 0.000 0.901 86 R HN 0.597 nan 8.270 nan 0.000 0.456 87 G N -1.611 107.218 108.800 0.048 0.000 2.662 87 G HA2 0.300 4.255 3.960 -0.008 0.000 0.212 87 G HA3 0.300 4.255 3.960 -0.008 0.000 0.212 87 G C 0.040 174.759 174.900 -0.302 0.000 1.141 87 G CA 0.149 45.186 45.100 -0.105 0.000 0.797 87 G HN 0.473 nan 8.290 nan 0.000 0.531 88 Y N -0.304 119.971 120.300 -0.042 0.000 2.570 88 Y HA 0.397 4.942 4.550 -0.008 0.000 0.345 88 Y C 0.584 176.441 175.900 -0.072 0.000 1.014 88 Y CA -1.504 56.563 58.100 -0.055 0.000 1.063 88 Y CB 1.503 39.924 38.460 -0.065 0.000 1.272 88 Y HN -0.145 nan 8.280 nan 0.000 0.477 89 D N 0.327 120.768 120.400 0.067 0.000 2.149 89 D HA 0.001 4.636 4.640 -0.008 0.000 0.201 89 D C -0.230 176.020 176.300 -0.083 0.000 0.972 89 D CA 1.461 55.451 54.000 -0.017 0.000 0.835 89 D CB 0.365 41.144 40.800 -0.034 0.000 0.966 89 D HN 0.122 nan 8.370 nan 0.000 0.476 90 V N 1.040 120.876 119.914 -0.130 0.000 2.638 90 V HA 0.316 4.431 4.120 -0.008 0.000 0.306 90 V C -0.297 175.671 176.094 -0.210 0.000 1.052 90 V CA -0.796 61.331 62.300 -0.288 0.000 0.885 90 V CB 2.894 34.281 31.823 -0.728 0.000 0.999 90 V HN -0.273 nan 8.190 nan 0.000 0.424 91 V N 6.021 125.823 119.914 -0.186 0.000 2.409 91 V HA 0.541 4.656 4.120 -0.008 0.000 0.291 91 V C -0.350 175.650 176.094 -0.157 0.000 1.020 91 V CA -0.362 61.832 62.300 -0.177 0.000 0.848 91 V CB 1.741 33.482 31.823 -0.136 0.000 0.990 91 V HN 0.689 nan 8.190 nan 0.000 0.430 92 I N 5.995 126.480 120.570 -0.142 0.000 2.378 92 I HA 0.468 4.633 4.170 -0.008 0.000 0.291 92 I C -0.587 175.478 176.117 -0.086 0.000 0.992 92 I CA -0.458 60.792 61.300 -0.084 0.000 1.154 92 I CB 1.594 39.581 38.000 -0.023 0.000 1.315 92 I HN 0.328 nan 8.210 nan 0.000 0.448 93 L N 5.166 126.347 121.223 -0.071 0.000 2.307 93 L HA 0.399 4.734 4.340 -0.008 0.000 0.284 93 L C -0.188 176.702 176.870 0.034 0.000 1.023 93 L CA -0.583 54.238 54.840 -0.033 0.000 0.810 93 L CB 1.452 43.483 42.059 -0.047 0.000 1.231 93 L HN 0.532 nan 8.230 nan 0.000 0.423 94 D N 5.813 126.238 120.400 0.042 0.000 2.441 94 D HA 0.270 4.905 4.640 -0.008 0.000 0.221 94 D C -0.211 176.179 176.300 0.150 0.000 1.156 94 D CA -0.055 53.986 54.000 0.068 0.000 0.896 94 D CB 0.238 41.056 40.800 0.031 0.000 1.028 94 D HN 0.438 nan 8.370 nan 0.000 0.509 95 R N 1.206 121.822 120.500 0.193 0.000 0.930 95 R HA -0.215 4.121 4.340 -0.008 0.000 0.432 95 R C -1.597 174.950 176.300 0.412 0.000 1.364 95 R CA 0.012 56.271 56.100 0.265 0.000 1.105 95 R CB -0.894 29.537 30.300 0.219 0.000 3.282 95 R HN 0.547 nan 8.270 nan 0.000 0.518 96 Y N 0.696 121.090 120.300 0.156 0.000 3.133 96 Y HA 0.346 4.891 4.550 -0.007 0.000 0.279 96 Y C 1.109 177.025 175.900 0.026 0.000 1.930 96 Y CA -0.051 58.089 58.100 0.068 0.000 1.059 96 Y CB 0.222 38.754 38.460 0.120 0.000 1.966 96 Y HN 0.163 nan 8.280 nan 0.000 0.435 97 V N 1.396 121.011 119.914 -0.499 0.000 2.380 97 V HA -0.297 3.818 4.120 -0.008 0.000 0.251 97 V C 2.242 178.379 176.094 0.070 0.000 1.063 97 V CA 2.628 64.692 62.300 -0.393 0.000 1.055 97 V CB -1.672 29.676 31.823 -0.792 0.000 0.657 97 V HN 0.742 nan 8.190 nan 0.000 0.455 98 A N -0.531 122.497 122.820 0.346 0.000 2.019 98 A HA -0.206 4.109 4.320 -0.008 0.000 0.219 98 A C 2.473 180.144 177.584 0.145 0.000 1.164 98 A CA 2.021 54.278 52.037 0.365 0.000 0.644 98 A CB -0.619 18.819 19.000 0.730 0.000 0.805 98 A HN 0.509 nan 8.150 nan 0.000 0.449 99 S N 0.320 116.152 115.700 0.220 0.000 2.370 99 S HA -0.183 4.282 4.470 -0.008 0.000 0.226 99 S C 2.011 176.656 174.600 0.074 0.000 1.033 99 S CA 1.504 59.831 58.200 0.212 0.000 1.011 99 S CB -0.422 62.892 63.200 0.190 0.000 0.852 99 S HN 0.697 nan 8.310 nan 0.000 0.457 100 N N 1.428 120.129 118.700 0.002 0.000 2.142 100 N HA 0.036 4.771 4.740 -0.008 0.000 0.186 100 N C 1.730 177.201 175.510 -0.065 0.000 1.023 100 N CA 1.294 54.348 53.050 0.008 0.000 0.852 100 N CB -0.546 37.962 38.487 0.034 0.000 0.998 100 N HN 0.378 nan 8.380 nan 0.000 0.424 101 A N 0.503 123.212 122.820 -0.185 0.000 1.877 101 A HA 0.029 4.344 4.320 -0.008 0.000 0.216 101 A C 2.331 179.658 177.584 -0.428 0.000 1.186 101 A CA 1.982 53.799 52.037 -0.367 0.000 0.620 101 A CB -1.021 17.454 19.000 -0.875 0.000 0.822 101 A HN 0.337 nan 8.150 nan 0.000 0.443 102 A N -1.342 121.154 122.820 -0.539 0.000 1.858 102 A HA -0.096 4.220 4.320 -0.008 0.000 0.216 102 A C 2.127 179.348 177.584 -0.605 0.000 1.190 102 A CA 1.635 53.220 52.037 -0.752 0.000 0.617 102 A CB -0.896 17.215 19.000 -1.480 0.000 0.827 102 A HN 0.585 nan 8.150 nan 0.000 0.443 103 Y N 0.511 120.589 120.300 -0.370 0.000 2.242 103 Y HA -0.133 4.411 4.550 -0.010 0.000 0.291 103 Y C 3.073 178.792 175.900 -0.301 0.000 1.137 103 Y CA 1.541 59.455 58.100 -0.309 0.000 1.181 103 Y CB -0.197 38.137 38.460 -0.209 0.000 0.989 103 Y HN 0.277 nan 8.280 nan 0.000 0.527 104 S N -0.205 115.426 115.700 -0.115 0.000 2.355 104 S HA -0.219 4.246 4.470 -0.008 0.000 0.222 104 S C 2.338 176.816 174.600 -0.203 0.000 1.031 104 S CA 1.043 59.140 58.200 -0.172 0.000 0.993 104 S CB -0.669 62.410 63.200 -0.203 0.000 0.859 104 S HN 0.517 nan 8.310 nan 0.000 0.453 105 A N 1.669 124.354 122.820 -0.224 0.000 1.902 105 A HA 0.087 4.403 4.320 -0.008 0.000 0.217 105 A C 2.365 179.824 177.584 -0.207 0.000 1.181 105 A CA 1.762 53.680 52.037 -0.199 0.000 0.623 105 A CB -1.154 17.706 19.000 -0.234 0.000 0.818 105 A HN 0.512 nan 8.150 nan 0.000 0.443 106 A N -0.173 122.479 122.820 -0.281 0.000 1.908 106 A HA -0.189 4.126 4.320 -0.008 0.000 0.218 106 A C 2.232 179.636 177.584 -0.299 0.000 1.181 106 A CA 1.575 53.420 52.037 -0.320 0.000 0.627 106 A CB -0.503 18.264 19.000 -0.387 0.000 0.818 106 A HN 0.550 nan 8.150 nan 0.000 0.445 107 R N -0.812 119.549 120.500 -0.231 0.000 2.120 107 R HA -0.001 4.335 4.340 -0.008 0.000 0.234 107 R C 1.270 177.570 176.300 0.000 0.000 1.123 107 R CA 1.206 57.216 56.100 -0.150 0.000 0.975 107 R CB -0.353 29.855 30.300 -0.154 0.000 0.866 107 R HN 0.494 nan 8.270 nan 0.000 0.446 108 L N -0.519 120.699 121.223 -0.008 0.000 2.628 108 L HA 0.124 4.459 4.340 -0.008 0.000 0.229 108 L C -0.357 176.619 176.870 0.176 0.000 1.137 108 L CA -0.072 54.821 54.840 0.087 0.000 0.909 108 L CB -0.168 41.909 42.059 0.030 0.000 1.137 108 L HN 0.268 nan 8.230 nan 0.000 0.470 109 H N -0.455 118.569 119.070 -0.077 0.000 2.791 109 H HA -0.181 4.374 4.556 -0.003 0.000 0.302 109 H C 0.055 175.343 175.328 -0.066 0.000 1.198 109 H CA 0.509 56.515 56.048 -0.070 0.000 1.145 109 H CB -1.741 27.991 29.762 -0.051 0.000 1.385 109 H HN 0.503 nan 8.280 nan 0.000 0.409 110 E N 0.077 120.269 120.200 -0.014 0.000 2.243 110 E HA 0.413 4.758 4.350 -0.008 0.000 0.260 110 E C 0.525 177.077 176.600 -0.080 0.000 0.985 110 E CA -0.968 55.414 56.400 -0.029 0.000 0.858 110 E CB 1.106 30.791 29.700 -0.025 0.000 1.210 110 E HN 0.445 nan 8.360 nan 0.000 0.411 111 N N -0.523 118.135 118.700 -0.070 0.000 2.604 111 N HA 0.311 5.046 4.740 -0.008 0.000 0.297 111 N C 0.290 175.729 175.510 -0.118 0.000 1.266 111 N CA -0.377 52.614 53.050 -0.099 0.000 0.961 111 N CB 0.217 38.663 38.487 -0.069 0.000 1.166 111 N HN 0.426 nan 8.380 nan 0.000 0.601 112 A N -1.177 121.557 122.820 -0.144 0.000 2.125 112 A HA 0.117 4.432 4.320 -0.008 0.000 0.219 112 A C 1.716 179.262 177.584 -0.064 0.000 1.156 112 A CA 1.535 53.467 52.037 -0.175 0.000 0.671 112 A CB -1.295 17.583 19.000 -0.203 0.000 0.794 112 A HN 0.820 nan 8.150 nan 0.000 0.459 113 A N -0.537 122.272 122.820 -0.018 0.000 2.307 113 A HA 0.505 4.820 4.320 -0.008 0.000 0.218 113 A C 1.277 178.888 177.584 0.045 0.000 1.228 113 A CA 0.546 52.606 52.037 0.038 0.000 0.857 113 A CB -0.697 18.321 19.000 0.029 0.000 0.897 113 A HN 0.608 nan 8.150 nan 0.000 0.495 114 G N -0.970 107.843 108.800 0.021 0.000 2.563 114 G HA2 0.347 4.302 3.960 -0.008 0.000 0.283 114 G HA3 0.347 4.302 3.960 -0.008 0.000 0.283 114 G C 0.765 175.714 174.900 0.082 0.000 1.309 114 G CA -0.446 44.676 45.100 0.037 0.000 1.022 114 G HN 0.075 nan 8.290 nan 0.000 0.501 115 K N -0.100 120.357 120.400 0.094 0.000 2.026 115 K HA -0.098 4.217 4.320 -0.008 0.000 0.208 115 K C 2.841 179.570 176.600 0.215 0.000 1.048 115 K CA 1.464 57.843 56.287 0.153 0.000 0.929 115 K CB -0.849 31.736 32.500 0.140 0.000 0.713 115 K HN 0.420 nan 8.250 nan 0.000 0.439 116 A N 1.615 124.517 122.820 0.136 0.000 1.883 116 A HA -0.134 4.181 4.320 -0.008 0.000 0.217 116 A C 2.462 180.134 177.584 0.148 0.000 1.186 116 A CA 2.347 54.426 52.037 0.069 0.000 0.624 116 A CB -0.738 18.192 19.000 -0.117 0.000 0.822 116 A HN 0.324 nan 8.150 nan 0.000 0.444 117 A N -0.220 122.644 122.820 0.074 0.000 1.908 117 A HA 0.118 4.433 4.320 -0.008 0.000 0.218 117 A C 2.515 180.331 177.584 0.386 0.000 1.181 117 A CA 2.296 54.385 52.037 0.086 0.000 0.627 117 A CB -1.046 17.903 19.000 -0.085 0.000 0.818 117 A HN 1.119 nan 8.150 nan 0.000 0.445 118 A N -1.767 121.254 122.820 0.334 0.000 1.930 118 A HA -0.141 4.174 4.320 -0.008 0.000 0.217 118 A C 1.982 179.755 177.584 0.316 0.000 1.175 118 A CA 1.505 53.739 52.037 0.328 0.000 0.627 118 A CB -0.877 18.268 19.000 0.241 0.000 0.815 118 A HN 0.862 nan 8.150 nan 0.000 0.443 119 W N 0.604 122.000 121.300 0.161 0.000 2.358 119 W HA -0.177 4.482 4.660 -0.001 0.000 0.303 119 W C 1.925 178.512 176.519 0.113 0.000 1.208 119 W CA 2.218 59.654 57.345 0.152 0.000 1.274 119 W CB -0.285 29.313 29.460 0.230 0.000 1.138 119 W HN 0.099 nan 8.180 nan 0.000 0.515 120 V N 1.047 121.148 119.914 0.311 0.000 2.343 120 V HA -0.343 3.772 4.120 -0.008 0.000 0.247 120 V C 2.557 178.625 176.094 -0.043 0.000 1.051 120 V CA 2.155 64.506 62.300 0.087 0.000 1.036 120 V CB -0.999 30.973 31.823 0.248 0.000 0.654 120 V HN 0.256 nan 8.190 nan 0.000 0.451 121 Q N -0.128 119.782 119.800 0.182 0.000 2.030 121 Q HA -0.208 4.127 4.340 -0.008 0.000 0.204 121 Q C 2.530 178.510 176.000 -0.032 0.000 0.986 121 Q CA 1.759 57.616 55.803 0.090 0.000 0.843 121 Q CB -0.270 28.551 28.738 0.138 0.000 0.904 121 Q HN 0.612 nan 8.270 nan 0.000 0.420 122 R N -0.115 120.344 120.500 -0.069 0.000 2.081 122 R HA -0.094 4.241 4.340 -0.008 0.000 0.235 122 R C 2.313 178.470 176.300 -0.238 0.000 1.131 122 R CA 0.970 56.996 56.100 -0.124 0.000 0.960 122 R CB -0.187 30.050 30.300 -0.106 0.000 0.856 122 R HN 0.243 nan 8.270 nan 0.000 0.436 123 I N 1.126 121.427 120.570 -0.448 0.000 2.193 123 I HA -0.160 4.005 4.170 -0.008 0.000 0.240 123 I C 2.215 178.111 176.117 -0.369 0.000 1.084 123 I CA 1.476 62.467 61.300 -0.514 0.000 1.365 123 I CB -1.069 36.349 38.000 -0.970 0.000 1.064 123 I HN 0.201 nan 8.210 nan 0.000 0.410 124 E N 0.271 120.216 120.200 -0.425 0.000 2.028 124 E HA -0.142 4.203 4.350 -0.008 0.000 0.190 124 E C 2.272 178.665 176.600 -0.345 0.000 0.984 124 E CA 1.166 57.300 56.400 -0.444 0.000 0.800 124 E CB -0.170 29.141 29.700 -0.648 0.000 0.758 124 E HN 0.279 nan 8.360 nan 0.000 0.448 125 F N 1.004 120.845 119.950 -0.183 0.000 2.149 125 F HA 0.019 4.542 4.527 -0.007 0.000 0.294 125 F C 2.406 178.130 175.800 -0.127 0.000 1.095 125 F CA 0.937 58.841 58.000 -0.161 0.000 1.276 125 F CB -0.955 37.925 39.000 -0.200 0.000 1.023 125 F HN -0.018 nan 8.300 nan 0.000 0.480 126 A N -0.004 122.851 122.820 0.058 0.000 1.835 126 A HA -0.081 4.234 4.320 -0.008 0.000 0.213 126 A C 2.334 179.899 177.584 -0.031 0.000 1.210 126 A CA 1.393 53.430 52.037 0.001 0.000 0.605 126 A CB -0.771 18.217 19.000 -0.019 0.000 0.860 126 A HN 0.248 nan 8.150 nan 0.000 0.447 127 R N -0.397 120.060 120.500 -0.073 0.000 2.062 127 R HA 0.042 4.377 4.340 -0.008 0.000 0.231 127 R C 1.762 178.023 176.300 -0.065 0.000 1.136 127 R CA 1.475 57.530 56.100 -0.076 0.000 0.948 127 R CB -0.340 29.893 30.300 -0.113 0.000 0.845 127 R HN 0.481 nan 8.270 nan 0.000 0.430 128 L N -0.352 120.818 121.223 -0.088 0.000 2.492 128 L HA 0.188 4.523 4.340 -0.008 0.000 0.223 128 L C 1.137 177.989 176.870 -0.031 0.000 1.132 128 L CA 0.569 55.368 54.840 -0.068 0.000 0.850 128 L CB 0.140 42.136 42.059 -0.106 0.000 0.966 128 L HN 0.669 nan 8.230 nan 0.000 0.454 129 G N 0.387 109.180 108.800 -0.012 0.000 2.160 129 G HA2 -0.241 3.714 3.960 -0.008 0.000 0.251 129 G HA3 -0.241 3.714 3.960 -0.008 0.000 0.251 129 G C 0.221 175.160 174.900 0.065 0.000 1.008 129 G CA -0.356 44.759 45.100 0.026 0.000 0.724 129 G HN 0.103 nan 8.290 nan 0.000 0.514 130 L N 1.679 122.946 121.223 0.072 0.000 2.455 130 L HA 0.269 4.604 4.340 -0.008 0.000 0.272 130 L C -1.057 175.985 176.870 0.288 0.000 1.174 130 L CA -0.950 53.979 54.840 0.148 0.000 0.869 130 L CB 0.127 42.185 42.059 -0.002 0.000 1.130 130 L HN 0.108 nan 8.230 nan 0.000 0.474 131 P HA 0.108 nan 4.420 nan 0.000 0.271 131 P C -0.687 176.755 177.300 0.237 0.000 1.216 131 P CA -0.433 62.779 63.100 0.186 0.000 0.776 131 P CB 0.870 32.643 31.700 0.122 0.000 0.881 132 K N 3.803 124.169 120.400 -0.058 0.000 2.298 132 K HA 0.257 4.572 4.320 -0.008 0.000 0.280 132 K C -1.756 174.808 176.600 -0.061 0.000 1.032 132 K CA -1.497 54.627 56.287 -0.271 0.000 0.958 132 K CB 0.018 32.155 32.500 -0.604 0.000 0.978 132 K HN 0.448 nan 8.250 nan 0.000 0.472 133 P HA 0.006 nan 4.420 nan 0.000 0.274 133 P C -0.372 176.870 177.300 -0.097 0.000 1.231 133 P CA -0.150 62.944 63.100 -0.010 0.000 0.790 133 P CB 0.827 32.549 31.700 0.037 0.000 0.951 134 D N 0.496 120.847 120.400 -0.081 0.000 2.149 134 D HA -0.064 4.571 4.640 -0.008 0.000 0.201 134 D C 0.016 176.115 176.300 -0.335 0.000 0.972 134 D CA 1.680 55.568 54.000 -0.187 0.000 0.835 134 D CB 0.158 40.916 40.800 -0.071 0.000 0.966 134 D HN 0.451 nan 8.370 nan 0.000 0.476 135 W N 0.277 121.523 121.300 -0.090 0.000 3.032 135 W HA 0.388 5.043 4.660 -0.009 0.000 0.335 135 W C -0.588 175.802 176.519 -0.215 0.000 1.154 135 W CA -0.707 56.572 57.345 -0.109 0.000 1.204 135 W CB 1.497 30.931 29.460 -0.044 0.000 1.416 135 W HN -0.410 nan 8.180 nan 0.000 0.521 136 Q N 1.910 121.653 119.800 -0.096 0.000 2.303 136 Q HA 0.471 4.806 4.340 -0.008 0.000 0.267 136 Q C -1.183 174.654 176.000 -0.272 0.000 1.011 136 Q CA -0.741 54.745 55.803 -0.528 0.000 0.740 136 Q CB 2.514 30.294 28.738 -1.596 0.000 1.250 136 Q HN 0.217 nan 8.270 nan 0.000 0.458 137 V N 3.854 123.721 119.914 -0.078 0.000 2.333 137 V HA 0.223 4.338 4.120 -0.008 0.000 0.274 137 V C -0.430 175.735 176.094 0.117 0.000 1.028 137 V CA -0.659 61.685 62.300 0.074 0.000 0.851 137 V CB 1.000 32.837 31.823 0.024 0.000 1.000 137 V HN 0.571 nan 8.190 nan 0.000 0.456 138 L N 6.925 128.318 121.223 0.285 0.000 2.278 138 L HA 0.456 4.791 4.340 -0.008 0.000 0.287 138 L C -0.379 176.523 176.870 0.053 0.000 1.072 138 L CA -0.143 54.816 54.840 0.198 0.000 0.819 138 L CB 1.017 43.246 42.059 0.284 0.000 1.176 138 L HN 0.607 nan 8.230 nan 0.000 0.435 139 L N 6.430 127.638 121.223 -0.025 0.000 2.302 139 L HA 0.583 4.918 4.340 -0.008 0.000 0.285 139 L C 0.184 177.029 176.870 -0.043 0.000 1.090 139 L CA -0.135 54.691 54.840 -0.023 0.000 0.866 139 L CB 0.056 42.102 42.059 -0.022 0.000 1.244 139 L HN 0.768 nan 8.230 nan 0.000 0.435 140 A N 5.115 127.922 122.820 -0.022 0.000 2.363 140 A HA 0.678 4.993 4.320 -0.008 0.000 0.270 140 A C -0.386 177.192 177.584 -0.010 0.000 1.121 140 A CA 0.161 52.186 52.037 -0.021 0.000 0.800 140 A CB 0.471 19.466 19.000 -0.008 0.000 1.052 140 A HN 1.119 nan 8.150 nan 0.000 0.493 141 V N -0.007 119.903 119.914 -0.006 0.000 3.178 141 V HA 0.784 4.899 4.120 -0.008 0.000 0.302 141 V C 0.010 176.107 176.094 0.005 0.000 1.262 141 V CA -0.363 61.938 62.300 0.002 0.000 1.030 141 V CB 1.173 33.000 31.823 0.007 0.000 1.074 141 V HN 1.394 nan 8.190 nan 0.000 0.438 142 S N 1.690 117.394 115.700 0.006 0.000 2.562 142 S HA 0.547 5.012 4.470 -0.008 0.000 0.281 142 S C 1.389 175.996 174.600 0.011 0.000 1.333 142 S CA 0.140 58.343 58.200 0.005 0.000 1.052 142 S CB 1.266 64.468 63.200 0.005 0.000 0.884 142 S HN 2.109 nan 8.310 nan 0.000 0.506 143 A N 2.586 125.411 122.820 0.009 0.000 1.940 143 A HA 0.024 4.339 4.320 -0.008 0.000 0.219 143 A C 2.376 179.972 177.584 0.019 0.000 1.176 143 A CA 1.980 54.026 52.037 0.014 0.000 0.631 143 A CB -1.886 17.117 19.000 0.005 0.000 0.814 143 A HN 1.197 nan 8.150 nan 0.000 0.446 144 E N -0.810 119.398 120.200 0.014 0.000 2.031 144 E HA 0.036 4.381 4.350 -0.008 0.000 0.193 144 E C 2.397 179.008 176.600 0.018 0.000 0.994 144 E CA 2.334 58.743 56.400 0.015 0.000 0.800 144 E CB -1.593 28.113 29.700 0.010 0.000 0.752 144 E HN 1.277 nan 8.360 nan 0.000 0.447 145 L N 0.629 121.862 121.223 0.016 0.000 2.046 145 L HA 0.411 4.746 4.340 -0.008 0.000 0.208 145 L C 3.098 179.983 176.870 0.024 0.000 1.077 145 L CA 2.828 57.679 54.840 0.017 0.000 0.747 145 L CB -1.713 40.354 42.059 0.014 0.000 0.896 145 L HN 0.731 nan 8.230 nan 0.000 0.432 146 A N -0.037 122.801 122.820 0.029 0.000 1.902 146 A HA 0.042 4.357 4.320 -0.008 0.000 0.217 146 A C 2.791 180.404 177.584 0.048 0.000 1.181 146 A CA 2.021 54.083 52.037 0.042 0.000 0.623 146 A CB -1.460 17.571 19.000 0.051 0.000 0.818 146 A HN 0.952 nan 8.150 nan 0.000 0.443 147 G N -1.073 107.753 108.800 0.044 0.000 2.418 147 G HA2 -0.053 3.902 3.960 -0.008 0.000 0.217 147 G HA3 -0.053 3.902 3.960 -0.008 0.000 0.217 147 G C 1.506 176.429 174.900 0.037 0.000 1.158 147 G CA 1.864 46.991 45.100 0.045 0.000 0.771 147 G HN 0.731 nan 8.290 nan 0.000 0.545 148 E N 0.632 120.850 120.200 0.030 0.000 2.160 148 E HA -0.140 4.205 4.350 -0.008 0.000 0.195 148 E C 2.309 178.925 176.600 0.027 0.000 0.991 148 E CA 1.614 58.029 56.400 0.025 0.000 0.810 148 E CB -0.519 29.193 29.700 0.020 0.000 0.742 148 E HN 0.608 nan 8.360 nan 0.000 0.466 149 R N -0.226 120.292 120.500 0.030 0.000 2.073 149 R HA -0.046 4.289 4.340 -0.008 0.000 0.229 149 R C 2.645 178.967 176.300 0.037 0.000 1.120 149 R CA 1.471 57.589 56.100 0.031 0.000 0.967 149 R CB -0.197 30.123 30.300 0.033 0.000 0.862 149 R HN 0.392 nan 8.270 nan 0.000 0.436 150 S N 0.453 116.180 115.700 0.045 0.000 2.368 150 S HA -0.086 4.379 4.470 -0.008 0.000 0.225 150 S C 1.819 176.444 174.600 0.042 0.000 1.030 150 S CA 1.154 59.384 58.200 0.051 0.000 0.999 150 S CB -0.138 63.099 63.200 0.063 0.000 0.844 150 S HN 0.391 nan 8.310 nan 0.000 0.459 151 R N 0.515 121.037 120.500 0.036 0.000 2.066 151 R HA -0.023 4.312 4.340 -0.008 0.000 0.232 151 R C 2.726 179.041 176.300 0.026 0.000 1.131 151 R CA 1.204 57.322 56.100 0.030 0.000 0.955 151 R CB -0.864 29.452 30.300 0.027 0.000 0.851 151 R HN 0.466 nan 8.270 nan 0.000 0.432 152 G N 0.866 109.680 108.800 0.024 0.000 2.442 152 G HA2 -0.307 3.648 3.960 -0.008 0.000 0.219 152 G HA3 -0.307 3.648 3.960 -0.008 0.000 0.219 152 G C 1.528 176.440 174.900 0.020 0.000 1.141 152 G CA 0.612 45.724 45.100 0.020 0.000 0.763 152 G HN 0.208 nan 8.290 nan 0.000 0.554 153 R N 0.328 120.843 120.500 0.025 0.000 2.096 153 R HA 0.083 4.418 4.340 -0.008 0.000 0.235 153 R C 2.887 179.201 176.300 0.022 0.000 1.127 153 R CA 1.406 57.520 56.100 0.024 0.000 0.968 153 R CB -0.307 30.012 30.300 0.031 0.000 0.861 153 R HN 0.311 nan 8.270 nan 0.000 0.440 154 A N -0.180 122.656 122.820 0.027 0.000 1.968 154 A HA -0.112 4.203 4.320 -0.008 0.000 0.217 154 A C 1.826 179.421 177.584 0.018 0.000 1.169 154 A CA 0.898 52.950 52.037 0.026 0.000 0.638 154 A CB -0.193 18.827 19.000 0.033 0.000 0.812 154 A HN 0.228 nan 8.150 nan 0.000 0.446 155 Q N -0.237 119.574 119.800 0.017 0.000 2.297 155 Q HA -0.115 4.220 4.340 -0.008 0.000 0.204 155 Q C 2.068 178.073 176.000 0.009 0.000 0.962 155 Q CA 1.566 57.376 55.803 0.013 0.000 0.879 155 Q CB -0.171 28.575 28.738 0.012 0.000 0.947 155 Q HN 0.936 nan 8.270 nan 0.000 0.462 156 R N -0.847 119.659 120.500 0.010 0.000 2.254 156 R HA 0.173 4.508 4.340 -0.008 0.000 0.193 156 R C 0.016 176.318 176.300 0.004 0.000 0.929 156 R CA 0.193 56.297 56.100 0.007 0.000 1.038 156 R CB 0.514 30.819 30.300 0.008 0.000 1.009 156 R HN -0.156 nan 8.270 nan 0.000 0.512 157 D N 1.877 122.280 120.400 0.004 0.000 2.469 157 D HA 0.201 4.836 4.640 -0.008 0.000 0.251 157 D C -1.796 174.501 176.300 -0.005 0.000 1.173 157 D CA -2.340 51.658 54.000 -0.002 0.000 0.882 157 D CB 2.260 43.058 40.800 -0.002 0.000 1.129 157 D HN -0.105 nan 8.370 nan 0.000 0.549 158 P HA -0.039 nan 4.420 nan 0.000 0.220 158 P C 1.004 178.288 177.300 -0.026 0.000 1.148 158 P CA 0.537 63.629 63.100 -0.013 0.000 0.803 158 P CB 0.346 32.039 31.700 -0.013 0.000 0.782 159 G N -0.920 107.858 108.800 -0.036 0.000 3.440 159 G HA2 0.254 4.209 3.960 -0.008 0.000 0.263 159 G HA3 0.254 4.209 3.960 -0.008 0.000 0.263 159 G C 0.978 175.833 174.900 -0.075 0.000 1.236 159 G CA -0.121 44.940 45.100 -0.064 0.000 0.927 159 G HN 0.442 nan 8.290 nan 0.000 0.530 160 R N -0.374 120.102 120.500 -0.040 0.000 2.661 160 R HA 0.791 5.126 4.340 -0.008 0.000 0.429 160 R C 0.474 176.796 176.300 0.036 0.000 1.044 160 R CA 0.232 56.322 56.100 -0.016 0.000 1.065 160 R CB -0.617 29.682 30.300 -0.003 0.000 1.377 160 R HN 0.608 nan 8.270 nan 0.000 0.600 161 A N 1.064 123.916 122.820 0.054 0.000 2.483 161 A HA 0.486 4.801 4.320 -0.008 0.000 0.238 161 A C 0.426 178.124 177.584 0.190 0.000 1.070 161 A CA -0.275 51.826 52.037 0.106 0.000 0.770 161 A CB 0.092 19.164 19.000 0.120 0.000 1.008 161 A HN 0.698 nan 8.150 nan 0.000 0.497 162 R N 0.613 121.170 120.500 0.094 0.000 2.734 162 R HA 0.163 4.498 4.340 -0.008 0.000 0.266 162 R C -0.178 176.056 176.300 -0.110 0.000 1.044 162 R CA 0.425 56.551 56.100 0.043 0.000 1.128 162 R CB 0.285 30.597 30.300 0.020 0.000 1.010 162 R HN 0.906 nan 8.270 nan 0.000 0.461 163 D N -0.307 119.965 120.400 -0.213 0.000 2.432 163 D HA 0.011 4.646 4.640 -0.008 0.000 0.258 163 D C 0.602 176.739 176.300 -0.271 0.000 1.146 163 D CA -0.665 53.001 54.000 -0.556 0.000 1.015 163 D CB 0.389 40.932 40.800 -0.429 0.000 1.107 163 D HN 0.213 nan 8.370 nan 0.000 0.529 164 N N -0.889 117.648 118.700 -0.272 0.000 2.091 164 N HA -0.221 4.514 4.740 -0.008 0.000 0.193 164 N C 1.555 177.149 175.510 0.140 0.000 1.021 164 N CA 1.551 54.565 53.050 -0.059 0.000 0.862 164 N CB -0.764 37.705 38.487 -0.030 0.000 1.018 164 N HN 0.450 nan 8.380 nan 0.000 0.429 165 Y N 0.836 121.120 120.300 -0.027 0.000 2.200 165 Y HA 0.009 4.553 4.550 -0.010 0.000 0.290 165 Y C 2.367 178.294 175.900 0.044 0.000 1.137 165 Y CA 0.473 58.589 58.100 0.027 0.000 1.163 165 Y CB -0.990 37.477 38.460 0.013 0.000 0.988 165 Y HN 0.409 nan 8.280 nan 0.000 0.518 166 E N -0.034 120.271 120.200 0.176 0.000 2.268 166 E HA -0.151 4.194 4.350 -0.008 0.000 0.195 166 E C 1.825 178.474 176.600 0.081 0.000 0.995 166 E CA 0.573 57.044 56.400 0.118 0.000 0.836 166 E CB -0.162 29.582 29.700 0.073 0.000 0.763 166 E HN 0.441 nan 8.360 nan 0.000 0.491 167 R N 0.667 121.206 120.500 0.065 0.000 2.310 167 R HA 0.024 4.359 4.340 -0.008 0.000 0.202 167 R C 0.256 176.589 176.300 0.055 0.000 0.933 167 R CA 0.193 56.320 56.100 0.045 0.000 1.054 167 R CB 0.261 30.574 30.300 0.023 0.000 0.985 167 R HN -0.043 nan 8.270 nan 0.000 0.489 168 D N 0.298 120.745 120.400 0.077 0.000 2.477 168 D HA 0.213 4.848 4.640 -0.008 0.000 0.239 168 D C 0.652 176.981 176.300 0.048 0.000 1.102 168 D CA -0.232 53.805 54.000 0.061 0.000 0.901 168 D CB 1.268 42.109 40.800 0.069 0.000 1.026 168 D HN 0.065 nan 8.370 nan 0.000 0.515 169 A N 3.601 126.442 122.820 0.035 0.000 1.908 169 A HA -0.187 4.128 4.320 -0.008 0.000 0.218 169 A C 1.917 179.504 177.584 0.006 0.000 1.181 169 A CA 1.340 53.392 52.037 0.026 0.000 0.627 169 A CB -0.253 18.759 19.000 0.021 0.000 0.818 169 A HN 0.616 nan 8.150 nan 0.000 0.445 170 E N -0.960 119.239 120.200 -0.003 0.000 2.106 170 E HA -0.162 4.183 4.350 -0.008 0.000 0.192 170 E C 1.904 178.461 176.600 -0.073 0.000 0.984 170 E CA 1.064 57.447 56.400 -0.029 0.000 0.806 170 E CB -0.163 29.529 29.700 -0.013 0.000 0.750 170 E HN 0.506 nan 8.360 nan 0.000 0.458 171 L N 1.034 122.217 121.223 -0.066 0.000 2.046 171 L HA -0.229 4.106 4.340 -0.008 0.000 0.208 171 L C 2.056 178.859 176.870 -0.111 0.000 1.077 171 L CA 1.724 56.493 54.840 -0.119 0.000 0.747 171 L CB -0.331 41.677 42.059 -0.085 0.000 0.896 171 L HN 0.077 nan 8.230 nan 0.000 0.432 172 Q N -0.359 119.424 119.800 -0.028 0.000 2.084 172 Q HA -0.241 4.094 4.340 -0.008 0.000 0.202 172 Q C 2.239 178.204 176.000 -0.059 0.000 0.978 172 Q CA 1.948 57.748 55.803 -0.006 0.000 0.844 172 Q CB -0.377 28.397 28.738 0.059 0.000 0.898 172 Q HN 0.695 nan 8.270 nan 0.000 0.426 173 Q N 0.105 119.871 119.800 -0.057 0.000 2.020 173 Q HA -0.111 4.224 4.340 -0.008 0.000 0.202 173 Q C 2.196 178.132 176.000 -0.106 0.000 0.982 173 Q CA 1.183 56.948 55.803 -0.062 0.000 0.838 173 Q CB -0.113 28.595 28.738 -0.050 0.000 0.899 173 Q HN 0.286 nan 8.270 nan 0.000 0.423 174 R N -0.289 120.119 120.500 -0.153 0.000 2.120 174 R HA -0.085 4.250 4.340 -0.008 0.000 0.234 174 R C 2.270 178.420 176.300 -0.250 0.000 1.123 174 R CA 1.557 57.534 56.100 -0.205 0.000 0.975 174 R CB -0.334 29.797 30.300 -0.283 0.000 0.866 174 R HN 0.260 nan 8.270 nan 0.000 0.446 175 T N -0.086 114.287 114.554 -0.302 0.000 2.777 175 T HA -0.089 4.256 4.350 -0.008 0.000 0.266 175 T C 1.906 176.448 174.700 -0.262 0.000 1.040 175 T CA 1.439 63.266 62.100 -0.455 0.000 1.141 175 T CB -0.398 68.022 68.868 -0.746 0.000 0.868 175 T HN 0.514 nan 8.240 nan 0.000 0.444 176 G N 1.098 109.836 108.800 -0.103 0.000 2.422 176 G HA2 -0.061 3.895 3.960 -0.008 0.000 0.218 176 G HA3 -0.061 3.895 3.960 -0.008 0.000 0.218 176 G C 1.802 176.695 174.900 -0.011 0.000 1.146 176 G CA 0.895 46.010 45.100 0.026 0.000 0.769 176 G HN 0.577 nan 8.290 nan 0.000 0.547 177 A N 0.071 122.841 122.820 -0.082 0.000 1.930 177 A HA 0.131 4.446 4.320 -0.008 0.000 0.217 177 A C 2.576 180.083 177.584 -0.128 0.000 1.175 177 A CA 1.688 53.669 52.037 -0.092 0.000 0.627 177 A CB -0.495 18.446 19.000 -0.100 0.000 0.815 177 A HN 0.248 nan 8.150 nan 0.000 0.443 178 V N -1.502 118.294 119.914 -0.197 0.000 2.427 178 V HA -0.248 3.867 4.120 -0.008 0.000 0.248 178 V C 2.332 178.268 176.094 -0.263 0.000 1.051 178 V CA 1.739 63.880 62.300 -0.265 0.000 1.048 178 V CB -1.061 30.540 31.823 -0.371 0.000 0.666 178 V HN 0.611 nan 8.190 nan 0.000 0.456 179 Y N 0.925 121.069 120.300 -0.259 0.000 2.165 179 Y HA -0.228 4.318 4.550 -0.007 0.000 0.286 179 Y C 2.552 178.249 175.900 -0.338 0.000 1.155 179 Y CA 1.276 59.214 58.100 -0.269 0.000 1.164 179 Y CB -0.997 37.378 38.460 -0.142 0.000 0.978 179 Y HN 0.197 nan 8.280 nan 0.000 0.513 180 A N -0.057 122.728 122.820 -0.058 0.000 1.933 180 A HA -0.214 4.101 4.320 -0.008 0.000 0.218 180 A C 2.081 179.558 177.584 -0.178 0.000 1.175 180 A CA 1.907 53.877 52.037 -0.113 0.000 0.628 180 A CB -0.580 18.381 19.000 -0.066 0.000 0.814 180 A HN 0.576 nan 8.150 nan 0.000 0.444 181 E N -0.056 120.036 120.200 -0.181 0.000 2.072 181 E HA -0.101 4.244 4.350 -0.008 0.000 0.190 181 E C 1.935 178.388 176.600 -0.245 0.000 0.982 181 E CA 1.025 57.319 56.400 -0.177 0.000 0.803 181 E CB -0.328 29.279 29.700 -0.154 0.000 0.755 181 E HN 0.614 nan 8.360 nan 0.000 0.453 182 L N 0.953 121.960 121.223 -0.360 0.000 2.042 182 L HA -0.218 4.117 4.340 -0.008 0.000 0.210 182 L C 2.652 179.061 176.870 -0.768 0.000 1.076 182 L CA 1.156 55.722 54.840 -0.457 0.000 0.749 182 L CB -0.559 41.177 42.059 -0.538 0.000 0.893 182 L HN 0.158 nan 8.230 nan 0.000 0.432 183 A N 0.023 122.200 122.820 -1.071 0.000 1.877 183 A HA -0.172 4.143 4.320 -0.008 0.000 0.216 183 A C 2.519 179.885 177.584 -0.364 0.000 1.186 183 A CA 1.770 53.178 52.037 -1.049 0.000 0.620 183 A CB -0.785 17.909 19.000 -0.510 0.000 0.822 183 A HN 0.402 nan 8.150 nan 0.000 0.443 184 A N -1.240 121.445 122.820 -0.225 0.000 2.019 184 A HA -0.193 4.123 4.320 -0.008 0.000 0.219 184 A C 2.126 179.682 177.584 -0.047 0.000 1.164 184 A CA 1.675 53.660 52.037 -0.087 0.000 0.644 184 A CB -0.440 18.518 19.000 -0.071 0.000 0.805 184 A HN 0.646 nan 8.150 nan 0.000 0.449 185 Q N -1.279 118.482 119.800 -0.066 0.000 2.389 185 Q HA 0.162 4.497 4.340 -0.008 0.000 0.204 185 Q C 1.030 177.083 176.000 0.089 0.000 0.944 185 Q CA 0.687 56.504 55.803 0.023 0.000 0.908 185 Q CB -0.095 28.677 28.738 0.057 0.000 1.002 185 Q HN 0.866 nan 8.270 nan 0.000 0.493 186 G N 1.279 110.134 108.800 0.093 0.000 2.246 186 G HA2 -0.272 3.684 3.960 -0.008 0.000 0.273 186 G HA3 -0.272 3.684 3.960 -0.008 0.000 0.273 186 G C -0.571 174.555 174.900 0.376 0.000 1.055 186 G CA 0.256 45.518 45.100 0.270 0.000 0.851 186 G HN 0.518 nan 8.290 nan 0.000 0.500 187 W N 0.268 121.704 121.300 0.226 0.000 2.397 187 W HA 0.403 5.059 4.660 -0.007 0.000 0.327 187 W C 1.340 178.120 176.519 0.436 0.000 1.421 187 W CA 1.392 58.910 57.345 0.289 0.000 1.288 187 W CB 0.233 29.832 29.460 0.232 0.000 1.312 187 W HN 1.399 nan 8.180 nan 0.000 0.559 188 G N 3.300 111.950 108.800 -0.249 0.000 2.189 188 G HA2 0.074 4.030 3.960 -0.008 0.000 0.267 188 G HA3 0.074 4.030 3.960 -0.008 0.000 0.267 188 G C 0.427 175.177 174.900 -0.250 0.000 0.975 188 G CA 0.175 45.007 45.100 -0.447 0.000 0.644 188 G HN 1.847 nan 8.290 nan 0.000 0.537 189 G N -1.409 107.370 108.800 -0.036 0.000 2.369 189 G HA2 0.551 4.506 3.960 -0.008 0.000 0.295 189 G HA3 0.551 4.506 3.960 -0.008 0.000 0.295 189 G C -0.264 174.676 174.900 0.066 0.000 1.298 189 G CA 0.206 45.258 45.100 -0.080 0.000 0.940 189 G HN 1.467 nan 8.290 nan 0.000 0.536 190 R N -1.190 119.261 120.500 -0.081 0.000 2.539 190 R HA 0.621 4.956 4.340 -0.008 0.000 0.275 190 R C -0.926 175.479 176.300 0.175 0.000 1.077 190 R CA -0.346 55.767 56.100 0.022 0.000 1.097 190 R CB 0.823 30.968 30.300 -0.259 0.000 1.018 190 R HN 0.489 nan 8.270 nan 0.000 0.483 191 W N 1.833 123.231 121.300 0.163 0.000 2.762 191 W HA 0.595 5.250 4.660 -0.008 0.000 0.355 191 W C -0.743 175.968 176.519 0.320 0.000 1.124 191 W CA -0.787 56.716 57.345 0.264 0.000 1.141 191 W CB 1.426 31.006 29.460 0.200 0.000 1.432 191 W HN 0.318 nan 8.180 nan 0.000 0.586 192 L N 1.727 123.278 121.223 0.546 0.000 2.455 192 L HA 0.575 4.911 4.340 -0.008 0.000 0.264 192 L C -1.106 175.931 176.870 0.279 0.000 0.968 192 L CA -1.193 53.850 54.840 0.338 0.000 0.827 192 L CB 1.952 44.121 42.059 0.183 0.000 1.317 192 L HN -0.026 nan 8.230 nan 0.000 0.407 193 V N 3.702 123.729 119.914 0.188 0.000 2.384 193 V HA 0.611 4.726 4.120 -0.008 0.000 0.287 193 V C -0.073 176.065 176.094 0.072 0.000 1.020 193 V CA -0.562 61.819 62.300 0.134 0.000 0.850 193 V CB 1.890 33.770 31.823 0.095 0.000 0.987 193 V HN 0.527 nan 8.190 nan 0.000 0.436 194 V N 2.389 122.332 119.914 0.049 0.000 3.158 194 V HA 1.094 5.209 4.120 -0.008 0.000 0.311 194 V C 0.145 176.242 176.094 0.006 0.000 1.181 194 V CA -0.310 62.000 62.300 0.016 0.000 1.054 194 V CB 1.882 33.703 31.823 -0.003 0.000 1.085 194 V HN 0.877 nan 8.190 nan 0.000 0.446 195 G N -1.004 107.794 108.800 -0.003 0.000 2.667 195 G HA2 0.647 4.602 3.960 -0.008 0.000 0.310 195 G HA3 0.647 4.602 3.960 -0.008 0.000 0.310 195 G C 0.708 175.602 174.900 -0.011 0.000 1.259 195 G CA -0.360 44.737 45.100 -0.005 0.000 1.019 195 G HN 1.573 nan 8.290 nan 0.000 0.496 196 A N -0.549 122.266 122.820 -0.009 0.000 2.125 196 A HA -0.009 4.306 4.320 -0.008 0.000 0.219 196 A C 1.704 179.279 177.584 -0.015 0.000 1.156 196 A CA 2.157 54.188 52.037 -0.010 0.000 0.671 196 A CB -0.440 18.557 19.000 -0.005 0.000 0.794 196 A HN 0.692 nan 8.150 nan 0.000 0.459 197 D N -1.251 119.140 120.400 -0.015 0.000 2.340 197 D HA 0.148 4.784 4.640 -0.008 0.000 0.220 197 D C 0.509 176.794 176.300 -0.025 0.000 1.039 197 D CA 0.033 54.023 54.000 -0.018 0.000 0.866 197 D CB -0.476 40.316 40.800 -0.014 0.000 0.913 197 D HN 0.120 nan 8.370 nan 0.000 0.523 198 V N 0.935 120.831 119.914 -0.029 0.000 2.814 198 V HA -0.035 4.081 4.120 -0.008 0.000 0.307 198 V C -0.115 175.947 176.094 -0.053 0.000 1.089 198 V CA 0.118 62.393 62.300 -0.041 0.000 1.212 198 V CB 0.716 32.511 31.823 -0.046 0.000 0.912 198 V HN 0.234 nan 8.190 nan 0.000 0.497 199 D N 6.766 127.129 120.400 -0.061 0.000 2.316 199 D HA 0.369 5.004 4.640 -0.008 0.000 0.245 199 D C -1.635 174.604 176.300 -0.103 0.000 1.171 199 D CA -1.554 52.403 54.000 -0.071 0.000 0.856 199 D CB 1.810 42.572 40.800 -0.063 0.000 1.090 199 D HN 0.356 nan 8.370 nan 0.000 0.476 200 P HA -0.092 nan 4.420 nan 0.000 0.216 200 P C 1.347 178.524 177.300 -0.205 0.000 1.153 200 P CA 1.193 64.198 63.100 -0.159 0.000 0.858 200 P CB 0.148 31.771 31.700 -0.129 0.000 0.789 201 G N -0.132 108.575 108.800 -0.154 0.000 2.446 201 G HA2 -0.256 3.699 3.960 -0.008 0.000 0.217 201 G HA3 -0.256 3.699 3.960 -0.008 0.000 0.217 201 G C 1.630 176.435 174.900 -0.159 0.000 1.168 201 G CA 0.655 45.664 45.100 -0.151 0.000 0.771 201 G HN 0.232 nan 8.290 nan 0.000 0.551 202 R N -0.628 119.794 120.500 -0.129 0.000 2.073 202 R HA 0.074 4.409 4.340 -0.008 0.000 0.229 202 R C 2.479 178.684 176.300 -0.158 0.000 1.120 202 R CA 0.908 56.938 56.100 -0.117 0.000 0.967 202 R CB -0.536 29.714 30.300 -0.084 0.000 0.862 202 R HN 0.357 nan 8.270 nan 0.000 0.436 203 L N 1.027 122.139 121.223 -0.186 0.000 2.042 203 L HA -0.114 4.222 4.340 -0.008 0.000 0.210 203 L C 2.227 178.904 176.870 -0.322 0.000 1.076 203 L CA 1.981 56.682 54.840 -0.230 0.000 0.749 203 L CB -0.632 41.302 42.059 -0.209 0.000 0.893 203 L HN 0.126 nan 8.230 nan 0.000 0.432 204 A N -0.599 121.963 122.820 -0.431 0.000 1.933 204 A HA -0.056 4.259 4.320 -0.008 0.000 0.218 204 A C 2.442 179.851 177.584 -0.293 0.000 1.175 204 A CA 1.669 53.289 52.037 -0.694 0.000 0.628 204 A CB -1.091 17.327 19.000 -0.969 0.000 0.814 204 A HN 0.587 nan 8.150 nan 0.000 0.444 205 A N -1.001 121.701 122.820 -0.198 0.000 1.898 205 A HA -0.063 4.252 4.320 -0.008 0.000 0.216 205 A C 2.292 179.833 177.584 -0.073 0.000 1.181 205 A CA 2.212 54.197 52.037 -0.086 0.000 0.620 205 A CB -1.181 17.775 19.000 -0.074 0.000 0.819 205 A HN 0.416 nan 8.150 nan 0.000 0.442 206 T N 0.534 115.000 114.554 -0.146 0.000 2.746 206 T HA -0.066 4.279 4.350 -0.008 0.000 0.267 206 T C 1.754 176.276 174.700 -0.298 0.000 1.039 206 T CA 1.530 63.520 62.100 -0.184 0.000 1.142 206 T CB -0.347 68.364 68.868 -0.261 0.000 0.866 206 T HN 0.381 nan 8.240 nan 0.000 0.444 207 L N 0.182 121.169 121.223 -0.394 0.000 2.179 207 L HA 0.208 4.543 4.340 -0.008 0.000 0.208 207 L C 1.597 178.488 176.870 0.035 0.000 1.096 207 L CA 0.115 54.654 54.840 -0.502 0.000 0.779 207 L CB -0.530 41.336 42.059 -0.323 0.000 0.922 207 L HN 0.185 nan 8.230 nan 0.000 0.443 208 A N 0.000 122.915 122.820 0.159 0.000 2.254 208 A HA 0.000 4.315 4.320 -0.008 0.000 0.244 208 A CA 0.000 52.159 52.037 0.203 0.000 0.836 208 A CB 0.000 19.171 19.000 0.285 0.000 0.831 208 A HN 0.000 nan 8.150 nan 0.000 0.486