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 3bjd_1_B DATA FIRST_RESID 2 DATA SEQUENCE NTRNFSLPQL QNLPIEEARI VADALAVHAT SRQIDSAASK LAALAEAGLK DATA SEQUENCE GDRQAYAAYQ QLLYVLSLSD DVATAQTRRW LARAIYRVEE RFXPAADLSR DATA SEQUENCE ALSEEDFQKR LEQEIAAQSR ERHPXSQYVF SGSASRAQLQ VFLRHQWFRT DATA SEQUENCE FRLYRDAADL LVNLTDVDEA AALARYLYGE LGEEDEKGSH PRLLAKLLEA DATA SEQUENCE IGLEADFQAV STXPEEIAYL NNRARAFRHA EVGWGLAVFY ITELVXXXXH DATA SEQUENCE EKLYRALLQA GLSEDQAEYY KVHISLVPPR AKREWQLIAR RIPDVQFQNA DATA SEQUENCE FLTSLSQHFR VERAYYDAIW EEXQSV 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.304 175.510 -0.343 0.000 1.280 2 N CA 0.000 52.956 53.050 -0.157 0.000 0.885 2 N CB 0.000 38.439 38.487 -0.081 0.000 1.341 3 T N -2.406 111.915 114.554 -0.388 0.000 3.296 3 T HA 0.322 4.674 4.350 0.004 0.000 0.285 3 T C 1.100 175.645 174.700 -0.258 0.000 1.014 3 T CA -0.442 61.227 62.100 -0.718 0.000 0.920 3 T CB 0.061 68.527 68.868 -0.670 0.000 1.143 3 T HN 0.488 nan 8.240 nan 0.000 0.522 4 R N 2.295 122.729 120.500 -0.110 0.000 2.127 4 R HA -0.061 4.281 4.340 0.004 0.000 0.238 4 R C 1.363 177.712 176.300 0.081 0.000 1.134 4 R CA 1.673 57.778 56.100 0.007 0.000 0.975 4 R CB -0.088 30.232 30.300 0.032 0.000 0.865 4 R HN 0.557 nan 8.270 nan 0.000 0.447 5 N N -0.474 118.308 118.700 0.136 0.000 2.273 5 N HA -0.008 4.734 4.740 0.004 0.000 0.231 5 N C -0.703 175.012 175.510 0.342 0.000 1.134 5 N CA -0.076 53.094 53.050 0.200 0.000 0.856 5 N CB 0.077 38.692 38.487 0.214 0.000 1.068 5 N HN -0.128 nan 8.380 nan 0.000 0.510 6 F N 1.389 121.349 119.950 0.016 0.000 2.370 6 F HA 0.292 4.821 4.527 0.004 0.000 0.324 6 F C 2.130 177.925 175.800 -0.007 0.000 1.116 6 F CA -1.614 56.389 58.000 0.005 0.000 1.123 6 F CB 1.395 40.402 39.000 0.012 0.000 1.238 6 F HN 0.065 nan 8.300 nan 0.000 0.536 7 S N 1.186 116.944 115.700 0.097 0.000 2.355 7 S HA -0.134 4.338 4.470 0.004 0.000 0.222 7 S C 1.921 176.558 174.600 0.061 0.000 1.031 7 S CA 0.976 59.198 58.200 0.036 0.000 0.993 7 S CB -0.648 62.538 63.200 -0.022 0.000 0.859 7 S HN 0.610 nan 8.310 nan 0.000 0.453 8 L N 1.697 122.969 121.223 0.083 0.000 2.027 8 L HA 0.037 4.379 4.340 0.004 0.000 0.206 8 L C -0.547 176.368 176.870 0.075 0.000 1.074 8 L CA 1.078 55.960 54.840 0.070 0.000 0.745 8 L CB -1.600 40.500 42.059 0.070 0.000 0.898 8 L HN 0.252 nan 8.230 nan 0.000 0.433 9 P HA -0.192 nan 4.420 nan 0.000 0.216 9 P C 1.479 178.817 177.300 0.064 0.000 1.150 9 P CA 1.301 64.445 63.100 0.073 0.000 0.837 9 P CB 0.015 31.759 31.700 0.073 0.000 0.786 10 Q N -0.809 119.034 119.800 0.072 0.000 2.079 10 Q HA -0.097 4.245 4.340 0.004 0.000 0.200 10 Q C 2.194 178.223 176.000 0.049 0.000 0.974 10 Q CA 1.129 56.967 55.803 0.058 0.000 0.840 10 Q CB -0.677 28.088 28.738 0.046 0.000 0.898 10 Q HN 0.291 nan 8.270 nan 0.000 0.430 11 L N 0.689 121.938 121.223 0.043 0.000 2.131 11 L HA -0.215 4.128 4.340 0.004 0.000 0.210 11 L C 2.695 179.586 176.870 0.035 0.000 1.092 11 L CA 0.911 55.772 54.840 0.036 0.000 0.759 11 L CB -0.478 41.600 42.059 0.031 0.000 0.903 11 L HN 0.317 nan 8.230 nan 0.000 0.435 12 Q N 0.510 120.332 119.800 0.037 0.000 2.170 12 Q HA -0.196 4.146 4.340 0.004 0.000 0.203 12 Q C 1.520 177.539 176.000 0.031 0.000 0.976 12 Q CA 1.317 57.140 55.803 0.032 0.000 0.858 12 Q CB -0.066 28.692 28.738 0.033 0.000 0.907 12 Q HN 0.537 nan 8.270 nan 0.000 0.433 13 N N 0.027 118.748 118.700 0.036 0.000 2.521 13 N HA 0.043 4.786 4.740 0.004 0.000 0.188 13 N C -0.220 175.311 175.510 0.035 0.000 1.146 13 N CA 0.306 53.377 53.050 0.036 0.000 0.893 13 N CB 0.190 38.703 38.487 0.042 0.000 0.975 13 N HN 0.215 nan 8.380 nan 0.000 0.451 14 L N 2.436 123.680 121.223 0.034 0.000 2.276 14 L HA 0.327 4.670 4.340 0.004 0.000 0.286 14 L C -1.917 174.969 176.870 0.026 0.000 1.024 14 L CA -1.590 53.269 54.840 0.031 0.000 0.826 14 L CB 1.694 43.774 42.059 0.034 0.000 1.211 14 L HN -0.240 nan 8.230 nan 0.000 0.422 15 P HA 0.165 nan 4.420 nan 0.000 0.225 15 P C -0.731 176.580 177.300 0.019 0.000 1.768 15 P CA 0.029 63.141 63.100 0.020 0.000 0.943 15 P CB -0.241 31.470 31.700 0.018 0.000 1.936 16 I N -0.048 120.534 120.570 0.020 0.000 2.465 16 I HA 0.273 4.445 4.170 0.004 0.000 0.291 16 I C 1.512 177.641 176.117 0.019 0.000 1.014 16 I CA -1.145 60.167 61.300 0.020 0.000 1.093 16 I CB 1.473 39.487 38.000 0.023 0.000 1.267 16 I HN 0.002 nan 8.210 nan 0.000 0.431 17 E N 2.725 122.936 120.200 0.018 0.000 2.130 17 E HA -0.241 4.112 4.350 0.004 0.000 0.196 17 E C 0.967 177.577 176.600 0.016 0.000 0.998 17 E CA 1.690 58.099 56.400 0.016 0.000 0.806 17 E CB 0.315 30.024 29.700 0.014 0.000 0.738 17 E HN 0.593 nan 8.360 nan 0.000 0.459 18 E N 0.247 120.457 120.200 0.017 0.000 2.265 18 E HA -0.144 4.209 4.350 0.004 0.000 0.196 18 E C 1.720 178.331 176.600 0.018 0.000 0.996 18 E CA 0.877 57.287 56.400 0.016 0.000 0.832 18 E CB -0.119 29.591 29.700 0.018 0.000 0.756 18 E HN 0.292 nan 8.360 nan 0.000 0.491 19 A N 1.154 123.985 122.820 0.020 0.000 1.933 19 A HA -0.196 4.126 4.320 0.004 0.000 0.218 19 A C 1.888 179.483 177.584 0.019 0.000 1.175 19 A CA 1.171 53.221 52.037 0.021 0.000 0.628 19 A CB -0.211 18.803 19.000 0.023 0.000 0.814 19 A HN 0.046 nan 8.150 nan 0.000 0.444 20 R N -0.096 120.415 120.500 0.018 0.000 2.073 20 R HA -0.055 4.288 4.340 0.004 0.000 0.234 20 R C 1.974 178.283 176.300 0.016 0.000 1.134 20 R CA 1.556 57.666 56.100 0.017 0.000 0.952 20 R CB -0.999 29.311 30.300 0.016 0.000 0.850 20 R HN 0.624 nan 8.270 nan 0.000 0.433 21 I N 0.747 121.326 120.570 0.015 0.000 2.315 21 I HA -0.212 3.960 4.170 0.004 0.000 0.248 21 I C 2.417 178.543 176.117 0.016 0.000 1.117 21 I CA 0.904 62.213 61.300 0.015 0.000 1.404 21 I CB -0.327 37.681 38.000 0.014 0.000 1.071 21 I HN -0.139 nan 8.210 nan 0.000 0.419 22 V N 1.130 121.054 119.914 0.015 0.000 2.295 22 V HA -0.313 3.809 4.120 0.004 0.000 0.246 22 V C 2.780 178.882 176.094 0.013 0.000 1.049 22 V CA 2.064 64.373 62.300 0.014 0.000 1.024 22 V CB -1.088 30.742 31.823 0.012 0.000 0.648 22 V HN 0.503 nan 8.190 nan 0.000 0.447 23 A N -0.024 122.805 122.820 0.015 0.000 1.908 23 A HA -0.289 4.034 4.320 0.004 0.000 0.218 23 A C 1.979 179.571 177.584 0.014 0.000 1.181 23 A CA 2.193 54.239 52.037 0.015 0.000 0.627 23 A CB -0.725 18.287 19.000 0.020 0.000 0.818 23 A HN 0.547 nan 8.150 nan 0.000 0.445 24 D N -0.014 120.395 120.400 0.015 0.000 2.149 24 D HA -0.057 4.585 4.640 0.004 0.000 0.198 24 D C 2.083 178.391 176.300 0.013 0.000 0.990 24 D CA 1.485 55.494 54.000 0.016 0.000 0.839 24 D CB -0.383 40.426 40.800 0.016 0.000 0.948 24 D HN 0.455 nan 8.370 nan 0.000 0.460 25 A N 0.121 122.948 122.820 0.012 0.000 2.119 25 A HA -0.016 4.306 4.320 0.004 0.000 0.217 25 A C 2.046 179.629 177.584 -0.003 0.000 1.153 25 A CA 0.496 52.540 52.037 0.010 0.000 0.692 25 A CB -0.409 18.605 19.000 0.023 0.000 0.799 25 A HN 0.234 nan 8.150 nan 0.000 0.458 26 L N -0.493 120.727 121.223 -0.004 0.000 2.592 26 L HA 0.212 4.554 4.340 0.004 0.000 0.227 26 L C 1.261 178.116 176.870 -0.026 0.000 1.127 26 L CA -0.184 54.645 54.840 -0.018 0.000 0.884 26 L CB -0.478 41.572 42.059 -0.016 0.000 1.065 26 L HN 0.361 nan 8.230 nan 0.000 0.457 27 A N 0.079 122.891 122.820 -0.014 0.000 2.445 27 A HA 0.215 4.538 4.320 0.004 0.000 0.242 27 A C 1.508 179.060 177.584 -0.053 0.000 1.075 27 A CA -0.276 51.754 52.037 -0.012 0.000 0.777 27 A CB 0.664 19.676 19.000 0.021 0.000 1.013 27 A HN -0.014 nan 8.150 nan 0.000 0.493 28 V N 1.504 121.364 119.914 -0.090 0.000 2.278 28 V HA -0.276 3.847 4.120 0.004 0.000 0.251 28 V C 1.499 177.380 176.094 -0.355 0.000 1.062 28 V CA 2.646 64.798 62.300 -0.247 0.000 1.038 28 V CB -1.175 30.452 31.823 -0.327 0.000 0.646 28 V HN 0.953 nan 8.190 nan 0.000 0.447 29 H N -0.755 118.301 119.070 -0.023 0.000 2.524 29 H HA 0.619 5.178 4.556 0.004 0.000 0.299 29 H C 0.730 176.043 175.328 -0.025 0.000 1.074 29 H CA 0.174 56.207 56.048 -0.025 0.000 1.115 29 H CB -0.222 29.529 29.762 -0.019 0.000 1.522 29 H HN 0.456 nan 8.280 nan 0.000 0.543 30 A N 1.526 124.362 122.820 0.028 0.000 2.567 30 A HA 0.164 4.487 4.320 0.004 0.000 0.240 30 A C 1.034 178.620 177.584 0.004 0.000 1.053 30 A CA 0.182 52.226 52.037 0.012 0.000 0.755 30 A CB -0.159 18.834 19.000 -0.013 0.000 0.978 30 A HN 0.509 nan 8.150 nan 0.000 0.507 31 T N 0.094 114.654 114.554 0.009 0.000 2.874 31 T HA 0.385 4.737 4.350 0.004 0.000 0.281 31 T C 1.439 176.132 174.700 -0.012 0.000 0.994 31 T CA 0.002 62.102 62.100 0.001 0.000 1.015 31 T CB 1.018 69.891 68.868 0.007 0.000 1.028 31 T HN 1.248 nan 8.240 nan 0.000 0.523 32 S N 0.627 116.316 115.700 -0.019 0.000 2.399 32 S HA -0.202 4.270 4.470 0.004 0.000 0.231 32 S C 2.036 176.641 174.600 0.009 0.000 1.022 32 S CA 0.799 58.987 58.200 -0.019 0.000 0.983 32 S CB -0.684 62.502 63.200 -0.023 0.000 0.803 32 S HN 0.793 nan 8.310 nan 0.000 0.480 33 R N 1.175 121.681 120.500 0.010 0.000 2.081 33 R HA -0.101 4.241 4.340 0.004 0.000 0.235 33 R C 2.640 178.953 176.300 0.021 0.000 1.131 33 R CA 1.757 57.867 56.100 0.017 0.000 0.960 33 R CB -0.351 29.957 30.300 0.013 0.000 0.856 33 R HN 0.586 nan 8.270 nan 0.000 0.436 34 Q N -0.028 119.782 119.800 0.017 0.000 2.084 34 Q HA -0.149 4.193 4.340 0.004 0.000 0.202 34 Q C 2.184 178.202 176.000 0.029 0.000 0.978 34 Q CA 1.700 57.515 55.803 0.019 0.000 0.844 34 Q CB -0.040 28.707 28.738 0.015 0.000 0.898 34 Q HN 0.437 nan 8.270 nan 0.000 0.426 35 I N 0.731 121.319 120.570 0.031 0.000 2.286 35 I HA -0.238 3.934 4.170 0.004 0.000 0.245 35 I C 1.486 177.663 176.117 0.099 0.000 1.104 35 I CA 0.874 62.210 61.300 0.060 0.000 1.397 35 I CB -0.171 37.848 38.000 0.032 0.000 1.072 35 I HN 0.113 nan 8.210 nan 0.000 0.417 36 D N 0.143 120.596 120.400 0.088 0.000 2.144 36 D HA -0.176 4.466 4.640 0.004 0.000 0.199 36 D C 2.294 178.627 176.300 0.055 0.000 0.984 36 D CA 1.427 55.483 54.000 0.092 0.000 0.834 36 D CB -0.230 40.615 40.800 0.077 0.000 0.955 36 D HN 0.154 nan 8.370 nan 0.000 0.465 37 S N 0.011 115.735 115.700 0.040 0.000 2.368 37 S HA -0.121 4.352 4.470 0.004 0.000 0.225 37 S C 2.044 176.657 174.600 0.022 0.000 1.030 37 S CA 1.436 59.651 58.200 0.025 0.000 0.999 37 S CB -0.175 63.038 63.200 0.020 0.000 0.844 37 S HN 0.225 nan 8.310 nan 0.000 0.459 38 A N 1.604 124.441 122.820 0.028 0.000 1.883 38 A HA 0.143 4.466 4.320 0.004 0.000 0.217 38 A C 2.524 180.115 177.584 0.011 0.000 1.186 38 A CA 2.023 54.073 52.037 0.022 0.000 0.624 38 A CB -1.543 17.475 19.000 0.031 0.000 0.822 38 A HN 0.825 nan 8.150 nan 0.000 0.444 39 A N -0.870 121.964 122.820 0.023 0.000 1.908 39 A HA -0.140 4.182 4.320 0.004 0.000 0.218 39 A C 2.506 180.069 177.584 -0.034 0.000 1.181 39 A CA 2.344 54.371 52.037 -0.016 0.000 0.627 39 A CB -0.996 17.999 19.000 -0.008 0.000 0.818 39 A HN 0.594 nan 8.150 nan 0.000 0.445 40 S N -0.763 114.930 115.700 -0.012 0.000 2.355 40 S HA -0.161 4.312 4.470 0.004 0.000 0.222 40 S C 2.114 176.701 174.600 -0.021 0.000 1.031 40 S CA 1.566 59.756 58.200 -0.017 0.000 0.993 40 S CB -0.263 62.936 63.200 -0.002 0.000 0.859 40 S HN 0.465 nan 8.310 nan 0.000 0.453 41 K N 1.149 121.542 120.400 -0.012 0.000 2.057 41 K HA 0.011 4.333 4.320 0.004 0.000 0.207 41 K C 2.123 178.709 176.600 -0.023 0.000 1.049 41 K CA 1.041 57.321 56.287 -0.012 0.000 0.931 41 K CB -0.907 31.592 32.500 -0.001 0.000 0.714 41 K HN 0.431 nan 8.250 nan 0.000 0.440 42 L N 0.428 121.632 121.223 -0.032 0.000 2.027 42 L HA -0.150 4.193 4.340 0.004 0.000 0.206 42 L C 2.574 179.390 176.870 -0.091 0.000 1.074 42 L CA 1.288 56.099 54.840 -0.048 0.000 0.745 42 L CB -0.604 41.422 42.059 -0.055 0.000 0.898 42 L HN 0.096 nan 8.230 nan 0.000 0.433 43 A N -0.051 122.713 122.820 -0.093 0.000 1.902 43 A HA -0.157 4.165 4.320 0.004 0.000 0.217 43 A C 2.512 180.035 177.584 -0.101 0.000 1.181 43 A CA 1.716 53.687 52.037 -0.110 0.000 0.623 43 A CB -0.703 18.247 19.000 -0.082 0.000 0.818 43 A HN 0.401 nan 8.150 nan 0.000 0.443 44 A N -0.661 122.120 122.820 -0.066 0.000 1.930 44 A HA 0.008 4.330 4.320 0.004 0.000 0.217 44 A C 2.118 179.660 177.584 -0.070 0.000 1.175 44 A CA 1.643 53.648 52.037 -0.053 0.000 0.627 44 A CB -0.575 18.409 19.000 -0.027 0.000 0.815 44 A HN 0.582 nan 8.150 nan 0.000 0.443 45 L N -0.151 121.034 121.223 -0.063 0.000 2.017 45 L HA -0.087 4.255 4.340 0.004 0.000 0.208 45 L C 2.754 179.560 176.870 -0.105 0.000 1.073 45 L CA 2.206 57.022 54.840 -0.040 0.000 0.745 45 L CB -0.812 41.252 42.059 0.008 0.000 0.894 45 L HN 0.354 nan 8.230 nan 0.000 0.432 46 A N -0.918 121.730 122.820 -0.287 0.000 1.883 46 A HA -0.309 4.014 4.320 0.004 0.000 0.217 46 A C 2.329 179.630 177.584 -0.472 0.000 1.186 46 A CA 2.028 53.616 52.037 -0.748 0.000 0.624 46 A CB -0.826 17.630 19.000 -0.905 0.000 0.822 46 A HN 0.621 nan 8.150 nan 0.000 0.444 47 E N -0.315 119.697 120.200 -0.312 0.000 2.051 47 E HA -0.142 4.211 4.350 0.004 0.000 0.192 47 E C 2.190 178.598 176.600 -0.320 0.000 0.991 47 E CA 1.111 57.304 56.400 -0.345 0.000 0.799 47 E CB -0.279 29.333 29.700 -0.147 0.000 0.748 47 E HN 0.543 nan 8.360 nan 0.000 0.449 48 A N 0.761 123.483 122.820 -0.164 0.000 1.883 48 A HA -0.129 4.194 4.320 0.004 0.000 0.217 48 A C 2.435 179.987 177.584 -0.053 0.000 1.186 48 A CA 1.881 53.863 52.037 -0.092 0.000 0.624 48 A CB -1.336 17.642 19.000 -0.035 0.000 0.822 48 A HN 0.470 nan 8.150 nan 0.000 0.444 49 G N -0.226 108.585 108.800 0.018 0.000 2.446 49 G HA2 -0.178 3.785 3.960 0.004 0.000 0.217 49 G HA3 -0.178 3.785 3.960 0.004 0.000 0.217 49 G C 1.477 176.492 174.900 0.191 0.000 1.168 49 G CA 1.066 46.292 45.100 0.210 0.000 0.771 49 G HN 0.445 nan 8.290 nan 0.000 0.551 50 L N -0.410 120.817 121.223 0.006 0.000 2.465 50 L HA 0.092 4.434 4.340 0.004 0.000 0.224 50 L C 2.378 179.105 176.870 -0.237 0.000 1.145 50 L CA 0.679 55.459 54.840 -0.099 0.000 0.834 50 L CB 0.012 41.878 42.059 -0.322 0.000 0.944 50 L HN 0.142 nan 8.230 nan 0.000 0.451 51 K N -0.276 119.968 120.400 -0.260 0.000 2.387 51 K HA 0.196 4.519 4.320 0.004 0.000 0.198 51 K C 0.969 177.534 176.600 -0.059 0.000 1.022 51 K CA 0.517 56.708 56.287 -0.160 0.000 1.128 51 K CB 0.578 32.978 32.500 -0.167 0.000 0.853 51 K HN 0.307 nan 8.250 nan 0.000 0.523 52 G N 1.858 110.637 108.800 -0.035 0.000 2.168 52 G HA2 -0.193 3.769 3.960 0.004 0.000 0.197 52 G HA3 -0.193 3.769 3.960 0.004 0.000 0.197 52 G C -0.512 174.387 174.900 -0.002 0.000 0.997 52 G CA -0.270 44.816 45.100 -0.022 0.000 0.658 52 G HN 0.343 nan 8.290 nan 0.000 0.513 53 D N 0.732 121.144 120.400 0.020 0.000 2.374 53 D HA 0.322 4.965 4.640 0.004 0.000 0.240 53 D C 1.767 178.115 176.300 0.080 0.000 1.229 53 D CA -0.495 53.527 54.000 0.038 0.000 0.895 53 D CB 0.311 41.130 40.800 0.033 0.000 1.046 53 D HN 0.451 nan 8.370 nan 0.000 0.498 54 R N 2.325 122.856 120.500 0.052 0.000 2.096 54 R HA -0.153 4.189 4.340 0.004 0.000 0.235 54 R C 1.919 178.287 176.300 0.114 0.000 1.127 54 R CA 1.214 57.354 56.100 0.067 0.000 0.968 54 R CB 0.073 30.381 30.300 0.012 0.000 0.861 54 R HN 0.566 nan 8.270 nan 0.000 0.440 55 Q N 0.150 119.997 119.800 0.078 0.000 2.079 55 Q HA -0.066 4.276 4.340 0.004 0.000 0.200 55 Q C 2.256 178.306 176.000 0.084 0.000 0.974 55 Q CA 1.405 57.249 55.803 0.068 0.000 0.840 55 Q CB -0.087 28.677 28.738 0.043 0.000 0.898 55 Q HN 0.377 nan 8.270 nan 0.000 0.430 56 A N 0.169 123.049 122.820 0.101 0.000 1.930 56 A HA -0.213 4.109 4.320 0.004 0.000 0.217 56 A C 1.868 179.564 177.584 0.186 0.000 1.175 56 A CA 1.200 53.306 52.037 0.115 0.000 0.627 56 A CB -0.769 18.286 19.000 0.093 0.000 0.815 56 A HN 0.511 nan 8.150 nan 0.000 0.443 57 Y N 0.573 120.934 120.300 0.101 0.000 2.145 57 Y HA -0.092 4.460 4.550 0.003 0.000 0.286 57 Y C 2.647 178.483 175.900 -0.107 0.000 1.145 57 Y CA 1.522 59.685 58.100 0.104 0.000 1.148 57 Y CB -0.469 38.022 38.460 0.052 0.000 0.981 57 Y HN 0.301 nan 8.280 nan 0.000 0.507 58 A N 0.556 123.416 122.820 0.065 0.000 1.902 58 A HA -0.139 4.184 4.320 0.004 0.000 0.217 58 A C 2.392 179.886 177.584 -0.150 0.000 1.181 58 A CA 1.955 53.959 52.037 -0.055 0.000 0.623 58 A CB -1.528 17.497 19.000 0.042 0.000 0.818 58 A HN 0.634 nan 8.150 nan 0.000 0.443 59 A N -0.591 122.192 122.820 -0.060 0.000 1.877 59 A HA -0.066 4.257 4.320 0.004 0.000 0.216 59 A C 2.176 179.737 177.584 -0.039 0.000 1.186 59 A CA 1.721 53.742 52.037 -0.027 0.000 0.620 59 A CB -0.949 18.066 19.000 0.026 0.000 0.822 59 A HN 1.070 nan 8.150 nan 0.000 0.443 60 Y N -0.235 119.997 120.300 -0.113 0.000 2.293 60 Y HA -0.119 4.433 4.550 0.003 0.000 0.291 60 Y C 2.123 177.936 175.900 -0.145 0.000 1.137 60 Y CA 1.557 59.582 58.100 -0.125 0.000 1.202 60 Y CB -0.484 37.893 38.460 -0.139 0.000 0.990 60 Y HN 0.262 nan 8.280 nan 0.000 0.537 61 Q N 0.570 119.825 119.800 -0.908 0.000 2.079 61 Q HA -0.165 4.177 4.340 0.004 0.000 0.200 61 Q C 2.144 177.996 176.000 -0.246 0.000 0.974 61 Q CA 1.532 56.900 55.803 -0.727 0.000 0.840 61 Q CB -0.261 27.986 28.738 -0.819 0.000 0.898 61 Q HN 0.665 nan 8.270 nan 0.000 0.430 62 Q N 0.399 120.100 119.800 -0.165 0.000 2.050 62 Q HA -0.085 4.258 4.340 0.004 0.000 0.202 62 Q C 2.388 178.425 176.000 0.062 0.000 0.980 62 Q CA 0.918 56.719 55.803 -0.002 0.000 0.840 62 Q CB -0.296 28.442 28.738 0.000 0.000 0.898 62 Q HN 0.384 nan 8.270 nan 0.000 0.424 63 L N 0.226 121.464 121.223 0.026 0.000 2.046 63 L HA -0.214 4.128 4.340 0.004 0.000 0.208 63 L C 2.421 179.322 176.870 0.051 0.000 1.077 63 L CA 0.639 55.504 54.840 0.043 0.000 0.747 63 L CB -0.520 41.565 42.059 0.043 0.000 0.896 63 L HN 0.197 nan 8.230 nan 0.000 0.432 64 L N -1.193 120.068 121.223 0.063 0.000 2.083 64 L HA -0.267 4.075 4.340 0.004 0.000 0.209 64 L C 2.416 179.361 176.870 0.125 0.000 1.083 64 L CA 1.736 56.621 54.840 0.074 0.000 0.752 64 L CB -0.740 41.390 42.059 0.118 0.000 0.899 64 L HN 0.196 nan 8.230 nan 0.000 0.433 65 Y N -0.807 119.485 120.300 -0.013 0.000 2.200 65 Y HA -0.171 4.381 4.550 0.004 0.000 0.290 65 Y C 2.330 178.250 175.900 0.032 0.000 1.137 65 Y CA 1.773 59.880 58.100 0.011 0.000 1.163 65 Y CB -0.638 37.817 38.460 -0.008 0.000 0.988 65 Y HN 0.020 nan 8.280 nan 0.000 0.518 66 V N 0.420 120.331 119.914 -0.006 0.000 2.261 66 V HA -0.340 3.783 4.120 0.004 0.000 0.246 66 V C 2.578 178.637 176.094 -0.058 0.000 1.047 66 V CA 2.116 64.369 62.300 -0.078 0.000 1.015 66 V CB -0.979 30.835 31.823 -0.014 0.000 0.642 66 V HN 0.396 nan 8.190 nan 0.000 0.446 67 L N 0.900 122.109 121.223 -0.023 0.000 2.013 67 L HA -0.205 4.137 4.340 0.004 0.000 0.212 67 L C 2.600 179.451 176.870 -0.032 0.000 1.073 67 L CA 2.215 57.035 54.840 -0.034 0.000 0.753 67 L CB -0.739 41.290 42.059 -0.049 0.000 0.890 67 L HN 0.575 nan 8.230 nan 0.000 0.432 68 S N -1.370 114.329 115.700 -0.002 0.000 2.458 68 S HA 0.083 4.555 4.470 0.004 0.000 0.223 68 S C 1.493 176.101 174.600 0.014 0.000 1.019 68 S CA 0.176 58.398 58.200 0.036 0.000 0.937 68 S CB 0.035 63.316 63.200 0.136 0.000 0.788 68 S HN 0.372 nan 8.310 nan 0.000 0.511 69 L N 1.384 122.586 121.223 -0.035 0.000 3.069 69 L HA 0.386 4.728 4.340 0.004 0.000 0.271 69 L C 0.021 176.829 176.870 -0.105 0.000 1.201 69 L CA -0.288 54.514 54.840 -0.064 0.000 1.015 69 L CB 0.662 42.708 42.059 -0.021 0.000 1.371 69 L HN 0.093 nan 8.230 nan 0.000 0.574 70 S N -0.006 115.633 115.700 -0.102 0.000 2.593 70 S HA 0.064 4.536 4.470 0.004 0.000 0.269 70 S C 0.441 175.002 174.600 -0.064 0.000 1.334 70 S CA -0.240 57.919 58.200 -0.069 0.000 1.015 70 S CB 1.041 64.199 63.200 -0.071 0.000 0.912 70 S HN 0.144 nan 8.310 nan 0.000 0.541 71 D N 0.517 120.902 120.400 -0.024 0.000 2.363 71 D HA 0.061 4.704 4.640 0.004 0.000 0.214 71 D C -0.339 175.747 176.300 -0.355 0.000 1.093 71 D CA -0.005 53.966 54.000 -0.049 0.000 0.837 71 D CB 0.074 40.967 40.800 0.155 0.000 0.948 71 D HN 0.539 nan 8.370 nan 0.000 0.507 72 D N 1.141 121.107 120.400 -0.723 0.000 2.402 72 D HA -0.040 4.602 4.640 0.004 0.000 0.235 72 D C 1.731 177.770 176.300 -0.435 0.000 1.226 72 D CA -0.300 53.096 54.000 -1.006 0.000 0.918 72 D CB 1.281 41.334 40.800 -1.245 0.000 1.043 72 D HN -0.005 nan 8.370 nan 0.000 0.506 73 V N 1.087 120.823 119.914 -0.295 0.000 2.594 73 V HA -0.214 3.909 4.120 0.004 0.000 0.253 73 V C 2.350 178.362 176.094 -0.137 0.000 1.069 73 V CA 1.478 63.681 62.300 -0.161 0.000 1.082 73 V CB -0.968 30.796 31.823 -0.098 0.000 0.680 73 V HN 0.489 nan 8.190 nan 0.000 0.469 74 A N 1.787 124.515 122.820 -0.153 0.000 1.948 74 A HA -0.191 4.131 4.320 0.004 0.000 0.220 74 A C 2.373 179.891 177.584 -0.110 0.000 1.177 74 A CA 2.709 54.677 52.037 -0.115 0.000 0.636 74 A CB -1.159 17.778 19.000 -0.105 0.000 0.815 74 A HN 0.885 nan 8.150 nan 0.000 0.449 75 T N -3.818 110.659 114.554 -0.128 0.000 3.122 75 T HA 0.551 4.903 4.350 0.004 0.000 0.250 75 T C 1.517 176.169 174.700 -0.079 0.000 1.067 75 T CA 0.807 62.848 62.100 -0.098 0.000 0.966 75 T CB 0.255 69.066 68.868 -0.095 0.000 1.002 75 T HN 0.467 nan 8.240 nan 0.000 0.542 76 A N 1.767 124.537 122.820 -0.084 0.000 1.902 76 A HA -0.113 4.209 4.320 0.004 0.000 0.217 76 A C 2.409 179.978 177.584 -0.025 0.000 1.181 76 A CA 1.652 53.653 52.037 -0.059 0.000 0.623 76 A CB -0.783 18.180 19.000 -0.062 0.000 0.818 76 A HN 0.587 nan 8.150 nan 0.000 0.443 77 Q N -0.900 118.883 119.800 -0.028 0.000 2.050 77 Q HA -0.151 4.191 4.340 0.004 0.000 0.202 77 Q C 2.016 178.034 176.000 0.028 0.000 0.980 77 Q CA 2.112 57.912 55.803 -0.004 0.000 0.840 77 Q CB -0.248 28.468 28.738 -0.038 0.000 0.898 77 Q HN 0.584 nan 8.270 nan 0.000 0.424 78 T N 0.470 115.018 114.554 -0.009 0.000 2.821 78 T HA -0.075 4.277 4.350 0.004 0.000 0.267 78 T C 1.682 176.431 174.700 0.081 0.000 1.046 78 T CA 1.080 63.195 62.100 0.024 0.000 1.139 78 T CB -0.116 68.731 68.868 -0.036 0.000 0.871 78 T HN 0.294 nan 8.240 nan 0.000 0.454 79 R N 0.797 121.311 120.500 0.024 0.000 2.083 79 R HA 0.001 4.343 4.340 0.004 0.000 0.237 79 R C 2.714 179.016 176.300 0.004 0.000 1.137 79 R CA 1.264 57.367 56.100 0.005 0.000 0.951 79 R CB -0.174 30.110 30.300 -0.027 0.000 0.851 79 R HN 0.326 nan 8.270 nan 0.000 0.434 80 R N -0.441 120.076 120.500 0.029 0.000 2.115 80 R HA -0.144 4.198 4.340 0.004 0.000 0.230 80 R C 2.062 178.383 176.300 0.036 0.000 1.111 80 R CA 1.017 57.128 56.100 0.018 0.000 0.976 80 R CB -0.245 30.088 30.300 0.055 0.000 0.870 80 R HN 0.475 nan 8.270 nan 0.000 0.445 81 W N 1.598 122.843 121.300 -0.091 0.000 2.355 81 W HA -0.165 4.498 4.660 0.004 0.000 0.309 81 W C 1.404 177.852 176.519 -0.119 0.000 1.206 81 W CA 1.254 58.545 57.345 -0.090 0.000 1.284 81 W CB -0.137 29.283 29.460 -0.068 0.000 1.145 81 W HN 0.079 nan 8.180 nan 0.000 0.502 82 L N 0.793 122.042 121.223 0.044 0.000 2.093 82 L HA -0.163 4.179 4.340 0.004 0.000 0.208 82 L C 2.853 179.577 176.870 -0.242 0.000 1.085 82 L CA 1.268 56.057 54.840 -0.084 0.000 0.755 82 L CB -1.322 40.733 42.059 -0.006 0.000 0.904 82 L HN -0.098 nan 8.230 nan 0.000 0.435 83 A N 0.290 122.930 122.820 -0.299 0.000 1.940 83 A HA -0.264 4.058 4.320 0.004 0.000 0.219 83 A C 2.430 179.453 177.584 -0.935 0.000 1.176 83 A CA 1.885 53.559 52.037 -0.604 0.000 0.631 83 A CB -0.606 18.026 19.000 -0.614 0.000 0.814 83 A HN 0.374 nan 8.150 nan 0.000 0.446 84 R N -0.404 119.720 120.500 -0.628 0.000 2.115 84 R HA -0.042 4.300 4.340 0.004 0.000 0.230 84 R C 2.209 178.287 176.300 -0.371 0.000 1.111 84 R CA 1.266 57.093 56.100 -0.454 0.000 0.976 84 R CB -0.398 29.688 30.300 -0.358 0.000 0.870 84 R HN 0.430 nan 8.270 nan 0.000 0.445 85 A N 1.066 123.650 122.820 -0.392 0.000 1.940 85 A HA -0.162 4.161 4.320 0.004 0.000 0.219 85 A C 2.083 179.541 177.584 -0.210 0.000 1.176 85 A CA 1.467 53.336 52.037 -0.280 0.000 0.631 85 A CB -0.446 18.411 19.000 -0.238 0.000 0.814 85 A HN 0.372 nan 8.150 nan 0.000 0.446 86 I N -1.907 118.512 120.570 -0.251 0.000 2.233 86 I HA -0.216 3.956 4.170 0.004 0.000 0.243 86 I C 2.332 178.405 176.117 -0.072 0.000 1.093 86 I CA 1.082 62.263 61.300 -0.198 0.000 1.380 86 I CB -0.470 37.422 38.000 -0.181 0.000 1.067 86 I HN 0.332 nan 8.210 nan 0.000 0.413 87 Y N 1.359 121.586 120.300 -0.121 0.000 2.151 87 Y HA -0.234 4.318 4.550 0.004 0.000 0.284 87 Y C 2.710 178.535 175.900 -0.125 0.000 1.166 87 Y CA 1.053 59.077 58.100 -0.128 0.000 1.163 87 Y CB -1.072 37.280 38.460 -0.179 0.000 0.974 87 Y HN 0.109 nan 8.280 nan 0.000 0.511 88 R N -0.607 119.911 120.500 0.029 0.000 2.105 88 R HA -0.123 4.220 4.340 0.004 0.000 0.239 88 R C 2.218 178.529 176.300 0.017 0.000 1.135 88 R CA 1.553 57.645 56.100 -0.014 0.000 0.967 88 R CB -0.632 29.628 30.300 -0.067 0.000 0.861 88 R HN 0.184 nan 8.270 nan 0.000 0.442 89 V N 1.177 121.104 119.914 0.022 0.000 2.307 89 V HA -0.216 3.906 4.120 0.004 0.000 0.245 89 V C 2.029 178.242 176.094 0.200 0.000 1.045 89 V CA 1.787 64.152 62.300 0.108 0.000 1.024 89 V CB -0.466 31.363 31.823 0.010 0.000 0.651 89 V HN 0.343 nan 8.190 nan 0.000 0.449 90 E N 0.187 120.447 120.200 0.101 0.000 2.058 90 E HA -0.280 4.072 4.350 0.004 0.000 0.194 90 E C 2.212 178.907 176.600 0.157 0.000 0.997 90 E CA 1.732 58.220 56.400 0.145 0.000 0.801 90 E CB -0.202 29.579 29.700 0.135 0.000 0.746 90 E HN 0.696 nan 8.360 nan 0.000 0.450 91 E N 0.372 120.622 120.200 0.084 0.000 2.150 91 E HA -0.175 4.178 4.350 0.004 0.000 0.193 91 E C 2.123 178.771 176.600 0.081 0.000 0.985 91 E CA 0.497 56.944 56.400 0.079 0.000 0.814 91 E CB -0.062 29.644 29.700 0.010 0.000 0.752 91 E HN 0.088 nan 8.360 nan 0.000 0.466 92 R N -0.043 120.477 120.500 0.033 0.000 2.092 92 R HA -0.067 4.275 4.340 0.004 0.000 0.231 92 R C 0.283 176.429 176.300 -0.256 0.000 1.119 92 R CA 0.779 56.805 56.100 -0.124 0.000 0.970 92 R CB 0.074 30.248 30.300 -0.209 0.000 0.864 92 R HN -0.047 nan 8.270 nan 0.000 0.440 96 A N 0.551 123.388 122.820 0.029 0.000 2.413 96 A HA 0.783 5.106 4.320 0.004 0.000 0.307 96 A C 0.965 178.535 177.584 -0.024 0.000 1.087 96 A CA -0.027 52.010 52.037 -0.000 0.000 0.750 96 A CB 1.630 20.637 19.000 0.012 0.000 1.296 96 A HN 0.609 nan 8.150 nan 0.000 0.423 97 A N 0.584 123.368 122.820 -0.061 0.000 1.908 97 A HA 0.036 4.358 4.320 0.004 0.000 0.218 97 A C 0.672 178.238 177.584 -0.029 0.000 1.181 97 A CA 1.786 53.794 52.037 -0.049 0.000 0.627 97 A CB -0.613 18.343 19.000 -0.073 0.000 0.818 97 A HN 1.008 nan 8.150 nan 0.000 0.445 98 D N -1.326 119.055 120.400 -0.032 0.000 2.708 98 D HA -0.140 4.502 4.640 0.004 0.000 0.236 98 D C -0.448 175.844 176.300 -0.013 0.000 1.146 98 D CA 0.764 54.753 54.000 -0.019 0.000 0.662 98 D CB -1.636 39.158 40.800 -0.010 0.000 1.059 98 D HN 0.508 nan 8.370 nan 0.000 0.428 99 L N 0.524 121.738 121.223 -0.015 0.000 2.416 99 L HA 0.092 4.435 4.340 0.004 0.000 0.272 99 L C 2.000 178.866 176.870 -0.007 0.000 1.161 99 L CA 0.129 54.965 54.840 -0.006 0.000 0.845 99 L CB 0.858 42.918 42.059 0.001 0.000 1.119 99 L HN 0.031 nan 8.230 nan 0.000 0.464 100 S N 1.871 117.569 115.700 -0.003 0.000 2.486 100 S HA 0.162 4.634 4.470 0.004 0.000 0.220 100 S C 0.791 175.388 174.600 -0.005 0.000 1.011 100 S CA -0.094 58.103 58.200 -0.004 0.000 0.921 100 S CB 0.287 63.486 63.200 -0.003 0.000 0.785 100 S HN 0.592 nan 8.310 nan 0.000 0.517 101 R N 0.719 121.217 120.500 -0.003 0.000 2.621 101 R HA 0.640 4.983 4.340 0.004 0.000 0.284 101 R C -0.978 175.321 176.300 -0.002 0.000 0.998 101 R CA -0.376 55.721 56.100 -0.004 0.000 0.895 101 R CB 2.083 32.382 30.300 -0.002 0.000 1.195 101 R HN 0.304 nan 8.270 nan 0.000 0.450 102 A N 3.885 126.699 122.820 -0.011 0.000 2.540 102 A HA 0.164 4.487 4.320 0.004 0.000 0.239 102 A C 0.459 178.046 177.584 0.006 0.000 1.061 102 A CA -0.029 52.000 52.037 -0.014 0.000 0.758 102 A CB 0.092 19.065 19.000 -0.045 0.000 0.991 102 A HN 0.621 nan 8.150 nan 0.000 0.502 103 L N 2.321 123.567 121.223 0.040 0.000 2.467 103 L HA 0.164 4.506 4.340 0.004 0.000 0.270 103 L C 1.386 178.284 176.870 0.047 0.000 1.205 103 L CA -0.156 54.727 54.840 0.071 0.000 0.828 103 L CB 0.478 42.632 42.059 0.159 0.000 1.101 103 L HN 0.957 nan 8.230 nan 0.000 0.479 104 S N 0.329 116.058 115.700 0.048 0.000 2.580 104 S HA -0.031 4.442 4.470 0.004 0.000 0.266 104 S C 0.924 175.569 174.600 0.074 0.000 1.354 104 S CA -0.178 58.043 58.200 0.036 0.000 1.008 104 S CB 1.101 64.322 63.200 0.036 0.000 0.898 104 S HN 0.727 nan 8.310 nan 0.000 0.555 105 E N 1.052 121.282 120.200 0.051 0.000 2.097 105 E HA -0.251 4.101 4.350 0.004 0.000 0.196 105 E C 1.700 178.397 176.600 0.163 0.000 1.000 105 E CA 2.225 58.685 56.400 0.100 0.000 0.804 105 E CB -0.439 29.300 29.700 0.064 0.000 0.740 105 E HN 0.833 nan 8.360 nan 0.000 0.454 106 E N -0.199 120.065 120.200 0.106 0.000 2.077 106 E HA -0.184 4.168 4.350 0.004 0.000 0.193 106 E C 1.750 178.408 176.600 0.096 0.000 0.989 106 E CA 1.289 57.744 56.400 0.092 0.000 0.800 106 E CB -0.084 29.652 29.700 0.060 0.000 0.746 106 E HN 0.373 nan 8.360 nan 0.000 0.452 107 D N -0.101 120.359 120.400 0.099 0.000 2.183 107 D HA -0.109 4.533 4.640 0.004 0.000 0.203 107 D C 1.594 177.960 176.300 0.109 0.000 0.969 107 D CA 0.495 54.547 54.000 0.087 0.000 0.842 107 D CB -0.197 40.647 40.800 0.073 0.000 0.957 107 D HN 0.072 nan 8.370 nan 0.000 0.484 108 F N 1.701 121.657 119.950 0.010 0.000 2.102 108 F HA -0.237 4.293 4.527 0.004 0.000 0.298 108 F C 2.451 178.268 175.800 0.028 0.000 1.105 108 F CA 1.518 59.517 58.000 -0.001 0.000 1.239 108 F CB -0.161 38.821 39.000 -0.030 0.000 0.991 108 F HN -0.159 nan 8.300 nan 0.000 0.474 109 Q N 0.904 120.783 119.800 0.131 0.000 2.084 109 Q HA -0.204 4.139 4.340 0.004 0.000 0.202 109 Q C 2.060 178.056 176.000 -0.007 0.000 0.978 109 Q CA 2.067 57.906 55.803 0.060 0.000 0.844 109 Q CB -0.303 28.508 28.738 0.121 0.000 0.898 109 Q HN 0.423 nan 8.270 nan 0.000 0.426 110 K N -0.318 120.089 120.400 0.011 0.000 2.057 110 K HA -0.173 4.149 4.320 0.004 0.000 0.207 110 K C 2.271 178.859 176.600 -0.020 0.000 1.049 110 K CA 1.485 57.775 56.287 0.005 0.000 0.931 110 K CB -0.208 32.303 32.500 0.018 0.000 0.714 110 K HN 0.161 nan 8.250 nan 0.000 0.440 111 R N 0.728 121.190 120.500 -0.063 0.000 2.075 111 R HA -0.127 4.215 4.340 0.004 0.000 0.232 111 R C 1.996 178.246 176.300 -0.084 0.000 1.126 111 R CA 1.005 57.056 56.100 -0.080 0.000 0.963 111 R CB -0.139 30.090 30.300 -0.120 0.000 0.858 111 R HN 0.003 nan 8.270 nan 0.000 0.435 112 L N 1.394 122.521 121.223 -0.160 0.000 2.012 112 L HA -0.143 4.199 4.340 0.004 0.000 0.210 112 L C 2.086 179.010 176.870 0.091 0.000 1.073 112 L CA 1.852 56.669 54.840 -0.037 0.000 0.748 112 L CB -0.781 41.238 42.059 -0.067 0.000 0.891 112 L HN 0.263 nan 8.230 nan 0.000 0.431 113 E N -1.131 119.101 120.200 0.054 0.000 2.077 113 E HA -0.257 4.095 4.350 0.004 0.000 0.193 113 E C 2.189 178.824 176.600 0.059 0.000 0.989 113 E CA 1.204 57.643 56.400 0.065 0.000 0.800 113 E CB -0.118 29.604 29.700 0.037 0.000 0.746 113 E HN 0.573 nan 8.360 nan 0.000 0.452 114 Q N 0.486 120.311 119.800 0.041 0.000 2.050 114 Q HA -0.187 4.155 4.340 0.004 0.000 0.202 114 Q C 2.171 178.207 176.000 0.059 0.000 0.980 114 Q CA 1.198 57.023 55.803 0.037 0.000 0.840 114 Q CB -0.003 28.749 28.738 0.023 0.000 0.898 114 Q HN 0.267 nan 8.270 nan 0.000 0.424 115 E N 0.560 120.820 120.200 0.100 0.000 2.058 115 E HA -0.195 4.157 4.350 0.004 0.000 0.194 115 E C 2.080 178.797 176.600 0.195 0.000 0.997 115 E CA 1.035 57.547 56.400 0.188 0.000 0.801 115 E CB -0.205 29.660 29.700 0.276 0.000 0.746 115 E HN 0.437 nan 8.360 nan 0.000 0.450 116 I N 1.258 121.962 120.570 0.224 0.000 2.226 116 I HA -0.246 3.926 4.170 0.004 0.000 0.245 116 I C 2.623 178.727 176.117 -0.022 0.000 1.100 116 I CA 1.003 62.383 61.300 0.132 0.000 1.374 116 I CB -0.349 37.770 38.000 0.199 0.000 1.057 116 I HN 0.015 nan 8.210 nan 0.000 0.413 117 A N 0.748 123.573 122.820 0.010 0.000 1.902 117 A HA -0.181 4.141 4.320 0.004 0.000 0.217 117 A C 2.531 180.088 177.584 -0.046 0.000 1.181 117 A CA 1.887 53.916 52.037 -0.014 0.000 0.623 117 A CB -0.838 18.164 19.000 0.004 0.000 0.818 117 A HN 0.436 nan 8.150 nan 0.000 0.443 118 A N -1.127 121.666 122.820 -0.045 0.000 1.972 118 A HA -0.170 4.153 4.320 0.004 0.000 0.219 118 A C 2.126 179.634 177.584 -0.127 0.000 1.169 118 A CA 2.048 54.050 52.037 -0.059 0.000 0.635 118 A CB -0.428 18.558 19.000 -0.024 0.000 0.810 118 A HN 0.547 nan 8.150 nan 0.000 0.446 119 Q N -0.154 119.492 119.800 -0.256 0.000 2.123 119 Q HA -0.041 4.302 4.340 0.004 0.000 0.199 119 Q C 0.942 176.799 176.000 -0.238 0.000 0.966 119 Q CA 1.237 56.786 55.803 -0.423 0.000 0.845 119 Q CB -0.269 27.816 28.738 -1.089 0.000 0.907 119 Q HN 0.552 nan 8.270 nan 0.000 0.439 120 S N -0.669 114.934 115.700 -0.163 0.000 3.447 120 S HA -0.283 4.190 4.470 0.004 0.000 0.371 120 S C 0.580 175.161 174.600 -0.032 0.000 0.951 120 S CA 0.680 58.838 58.200 -0.070 0.000 1.269 120 S CB -0.945 62.225 63.200 -0.050 0.000 0.919 120 S HN 0.584 nan 8.310 nan 0.000 0.516 121 R N 0.962 121.444 120.500 -0.031 0.000 2.105 121 R HA -0.080 4.262 4.340 0.004 0.000 0.239 121 R C 2.141 178.521 176.300 0.134 0.000 1.135 121 R CA 1.674 57.807 56.100 0.055 0.000 0.967 121 R CB -0.144 30.206 30.300 0.084 0.000 0.861 121 R HN 0.482 nan 8.270 nan 0.000 0.442 122 E N 0.250 120.531 120.200 0.135 0.000 2.265 122 E HA -0.129 4.223 4.350 0.004 0.000 0.196 122 E C 1.420 178.110 176.600 0.149 0.000 0.996 122 E CA 0.832 57.361 56.400 0.215 0.000 0.832 122 E CB 0.116 29.924 29.700 0.180 0.000 0.756 122 E HN 0.220 nan 8.360 nan 0.000 0.491 123 R N 0.222 120.757 120.500 0.059 0.000 2.334 123 R HA 0.054 4.397 4.340 0.004 0.000 0.216 123 R C 0.734 176.984 176.300 -0.084 0.000 0.905 123 R CA -0.147 55.945 56.100 -0.014 0.000 1.064 123 R CB -0.538 29.744 30.300 -0.030 0.000 1.046 123 R HN 0.246 nan 8.270 nan 0.000 0.508 124 H N 2.912 121.910 119.070 -0.121 0.000 3.094 124 H HA 0.039 4.597 4.556 0.004 0.000 0.320 124 H C -1.916 173.196 175.328 -0.360 0.000 1.000 124 H CA -1.101 54.839 56.048 -0.180 0.000 1.413 124 H CB 0.734 30.453 29.762 -0.072 0.000 1.405 124 H HN -0.102 nan 8.280 nan 0.000 0.586 128 Q N 0.782 120.171 119.800 -0.686 0.000 2.124 128 Q HA -0.021 4.321 4.340 0.004 0.000 0.202 128 Q C 1.646 177.469 176.000 -0.296 0.000 0.977 128 Q CA 1.663 57.225 55.803 -0.401 0.000 0.850 128 Q CB -0.368 28.233 28.738 -0.229 0.000 0.901 128 Q HN 0.695 nan 8.270 nan 0.000 0.429 129 Y N 0.784 120.820 120.300 -0.439 0.000 2.145 129 Y HA -0.225 4.328 4.550 0.004 0.000 0.286 129 Y C 2.258 178.026 175.900 -0.220 0.000 1.145 129 Y CA 1.306 59.248 58.100 -0.263 0.000 1.148 129 Y CB -0.062 38.267 38.460 -0.220 0.000 0.981 129 Y HN -0.144 nan 8.280 nan 0.000 0.507 130 V N -0.685 119.101 119.914 -0.214 0.000 2.323 130 V HA -0.267 3.855 4.120 0.004 0.000 0.244 130 V C 2.113 178.111 176.094 -0.159 0.000 1.041 130 V CA 1.679 63.807 62.300 -0.287 0.000 1.025 130 V CB -0.906 30.556 31.823 -0.601 0.000 0.656 130 V HN 0.289 nan 8.190 nan 0.000 0.451 131 F N 1.640 121.455 119.950 -0.225 0.000 2.202 131 F HA -0.150 4.380 4.527 0.004 0.000 0.301 131 F C 2.633 178.333 175.800 -0.167 0.000 1.082 131 F CA 1.435 59.324 58.000 -0.184 0.000 1.313 131 F CB -1.469 37.447 39.000 -0.139 0.000 1.024 131 F HN 0.369 nan 8.300 nan 0.000 0.495 132 S N -1.010 114.685 115.700 -0.008 0.000 2.593 132 S HA 0.345 4.818 4.470 0.004 0.000 0.217 132 S C 1.701 176.224 174.600 -0.128 0.000 0.966 132 S CA 0.351 58.507 58.200 -0.073 0.000 0.914 132 S CB -0.345 62.784 63.200 -0.118 0.000 0.776 132 S HN 0.594 nan 8.310 nan 0.000 0.523 133 G N 0.830 109.543 108.800 -0.146 0.000 2.160 133 G HA2 -0.266 3.696 3.960 0.004 0.000 0.244 133 G HA3 -0.266 3.696 3.960 0.004 0.000 0.244 133 G C 0.639 175.413 174.900 -0.209 0.000 1.022 133 G CA 0.356 45.367 45.100 -0.148 0.000 0.741 133 G HN 0.596 nan 8.290 nan 0.000 0.508 134 S N -0.567 114.908 115.700 -0.375 0.000 2.501 134 S HA 0.480 4.953 4.470 0.004 0.000 0.220 134 S C 1.508 175.846 174.600 -0.437 0.000 0.997 134 S CA 0.716 58.584 58.200 -0.554 0.000 0.919 134 S CB 0.402 62.960 63.200 -1.071 0.000 0.778 134 S HN 1.572 nan 8.310 nan 0.000 0.523 135 A N 2.796 125.484 122.820 -0.219 0.000 2.409 135 A HA 0.546 4.869 4.320 0.004 0.000 0.267 135 A C 0.776 178.401 177.584 0.069 0.000 1.127 135 A CA -0.615 51.500 52.037 0.129 0.000 0.795 135 A CB 0.141 19.255 19.000 0.190 0.000 1.061 135 A HN 0.394 nan 8.150 nan 0.000 0.502 136 S N 2.512 118.280 115.700 0.112 0.000 2.606 136 S HA 0.141 4.613 4.470 0.004 0.000 0.257 136 S C 1.340 175.975 174.600 0.058 0.000 1.327 136 S CA 0.254 58.492 58.200 0.064 0.000 0.984 136 S CB 0.446 63.685 63.200 0.066 0.000 0.941 136 S HN 0.837 nan 8.310 nan 0.000 0.576 137 R N 0.487 121.010 120.500 0.038 0.000 2.096 137 R HA -0.179 4.164 4.340 0.004 0.000 0.240 137 R C 2.394 178.723 176.300 0.048 0.000 1.139 137 R CA 1.747 57.868 56.100 0.036 0.000 0.952 137 R CB -1.196 29.117 30.300 0.022 0.000 0.854 137 R HN 0.843 nan 8.270 nan 0.000 0.436 138 A N 0.446 123.292 122.820 0.044 0.000 1.933 138 A HA -0.202 4.120 4.320 0.004 0.000 0.218 138 A C 2.040 179.664 177.584 0.067 0.000 1.175 138 A CA 1.498 53.561 52.037 0.043 0.000 0.628 138 A CB -0.382 18.636 19.000 0.029 0.000 0.814 138 A HN 0.534 nan 8.150 nan 0.000 0.444 139 Q N -1.297 118.557 119.800 0.089 0.000 2.123 139 Q HA -0.051 4.292 4.340 0.004 0.000 0.199 139 Q C 2.008 178.107 176.000 0.166 0.000 0.966 139 Q CA 0.993 56.870 55.803 0.124 0.000 0.845 139 Q CB -0.248 28.592 28.738 0.170 0.000 0.907 139 Q HN 0.512 nan 8.270 nan 0.000 0.439 140 L N 1.305 122.612 121.223 0.140 0.000 2.042 140 L HA -0.247 4.096 4.340 0.004 0.000 0.210 140 L C 2.061 179.043 176.870 0.186 0.000 1.076 140 L CA 1.885 56.816 54.840 0.151 0.000 0.749 140 L CB -0.516 41.598 42.059 0.091 0.000 0.893 140 L HN 0.211 nan 8.230 nan 0.000 0.432 141 Q N -1.628 118.243 119.800 0.118 0.000 2.084 141 Q HA -0.184 4.158 4.340 0.004 0.000 0.202 141 Q C 2.180 178.231 176.000 0.085 0.000 0.978 141 Q CA 1.826 57.676 55.803 0.079 0.000 0.844 141 Q CB -0.250 28.508 28.738 0.033 0.000 0.898 141 Q HN 0.423 nan 8.270 nan 0.000 0.426 142 V N 0.639 120.622 119.914 0.115 0.000 2.255 142 V HA -0.279 3.844 4.120 0.004 0.000 0.247 142 V C 1.916 178.142 176.094 0.219 0.000 1.051 142 V CA 2.036 64.423 62.300 0.145 0.000 1.018 142 V CB -0.647 31.275 31.823 0.164 0.000 0.641 142 V HN 0.349 nan 8.190 nan 0.000 0.445 143 F N 0.244 120.258 119.950 0.107 0.000 2.095 143 F HA -0.205 4.324 4.527 0.004 0.000 0.298 143 F C 2.046 177.909 175.800 0.105 0.000 1.104 143 F CA 1.828 59.882 58.000 0.090 0.000 1.232 143 F CB -0.199 38.829 39.000 0.045 0.000 0.987 143 F HN 0.026 nan 8.300 nan 0.000 0.475 144 L N -0.383 120.961 121.223 0.202 0.000 2.156 144 L HA -0.115 4.227 4.340 0.004 0.000 0.208 144 L C 2.641 179.515 176.870 0.006 0.000 1.095 144 L CA 0.871 55.780 54.840 0.114 0.000 0.770 144 L CB -0.619 41.547 42.059 0.178 0.000 0.914 144 L HN 0.035 nan 8.230 nan 0.000 0.439 145 R N -0.705 119.769 120.500 -0.044 0.000 2.083 145 R HA -0.172 4.170 4.340 0.004 0.000 0.237 145 R C 2.337 178.616 176.300 -0.035 0.000 1.137 145 R CA 1.422 57.451 56.100 -0.119 0.000 0.951 145 R CB -0.301 29.858 30.300 -0.235 0.000 0.851 145 R HN 0.477 nan 8.270 nan 0.000 0.434 146 H N -0.659 118.480 119.070 0.115 0.000 2.436 146 H HA -0.072 4.486 4.556 0.004 0.000 0.294 146 H C 2.064 177.443 175.328 0.084 0.000 1.048 146 H CA 1.129 57.279 56.048 0.170 0.000 1.353 146 H CB 0.019 29.779 29.762 -0.004 0.000 1.414 146 H HN 0.185 nan 8.280 nan 0.000 0.536 147 Q N 1.011 120.774 119.800 -0.063 0.000 2.112 147 Q HA -0.172 4.170 4.340 0.004 0.000 0.206 147 Q C 2.349 178.392 176.000 0.072 0.000 0.987 147 Q CA 1.695 57.463 55.803 -0.058 0.000 0.858 147 Q CB -0.554 28.122 28.738 -0.103 0.000 0.905 147 Q HN 0.579 nan 8.270 nan 0.000 0.420 148 W N -0.171 121.045 121.300 -0.140 0.000 2.317 148 W HA -0.292 4.371 4.660 0.004 0.000 0.318 148 W C 1.386 177.800 176.519 -0.175 0.000 1.227 148 W CA 1.628 58.813 57.345 -0.265 0.000 1.269 148 W CB -0.562 28.603 29.460 -0.491 0.000 1.155 148 W HN 0.271 nan 8.180 nan 0.000 0.484 149 F N 0.725 120.656 119.950 -0.033 0.000 2.126 149 F HA -0.202 4.328 4.527 0.005 0.000 0.299 149 F C 2.754 178.717 175.800 0.271 0.000 1.096 149 F CA 2.232 60.264 58.000 0.053 0.000 1.255 149 F CB -0.942 38.165 39.000 0.178 0.000 0.997 149 F HN -0.191 nan 8.300 nan 0.000 0.479 150 R N -0.875 119.882 120.500 0.428 0.000 2.081 150 R HA -0.104 4.238 4.340 0.004 0.000 0.235 150 R C 2.045 178.525 176.300 0.301 0.000 1.131 150 R CA 1.884 58.237 56.100 0.422 0.000 0.960 150 R CB -0.827 29.704 30.300 0.384 0.000 0.856 150 R HN 0.231 nan 8.270 nan 0.000 0.436 151 T N 0.901 115.554 114.554 0.165 0.000 2.939 151 T HA -0.036 4.317 4.350 0.004 0.000 0.254 151 T C 1.501 176.208 174.700 0.011 0.000 1.041 151 T CA 0.887 63.051 62.100 0.108 0.000 1.142 151 T CB -0.146 68.725 68.868 0.005 0.000 0.874 151 T HN 0.378 nan 8.240 nan 0.000 0.452 152 F N 1.403 121.010 119.950 -0.572 0.000 2.269 152 F HA 0.082 4.611 4.527 0.004 0.000 0.301 152 F C 1.600 177.288 175.800 -0.186 0.000 1.082 152 F CA 0.664 58.202 58.000 -0.770 0.000 1.360 152 F CB -0.064 37.783 39.000 -1.922 0.000 1.041 152 F HN -0.133 nan 8.300 nan 0.000 0.512 153 R N 0.650 120.720 120.500 -0.717 0.000 2.629 153 R HA 0.212 4.554 4.340 0.004 0.000 0.386 153 R C 1.391 177.388 176.300 -0.505 0.000 1.071 153 R CA -0.144 55.502 56.100 -0.756 0.000 1.104 153 R CB -0.154 29.559 30.300 -0.978 0.000 1.370 153 R HN 0.364 nan 8.270 nan 0.000 0.574 154 L N 1.463 122.576 121.223 -0.183 0.000 2.079 154 L HA -0.214 4.128 4.340 0.004 0.000 0.210 154 L C 2.123 178.923 176.870 -0.117 0.000 1.081 154 L CA 1.893 56.683 54.840 -0.084 0.000 0.752 154 L CB -0.694 41.444 42.059 0.132 0.000 0.896 154 L HN 0.322 nan 8.230 nan 0.000 0.433 155 Y N -0.888 119.414 120.300 0.004 0.000 2.241 155 Y HA -0.211 4.342 4.550 0.004 0.000 0.286 155 Y C 2.392 178.275 175.900 -0.028 0.000 1.166 155 Y CA 1.477 59.602 58.100 0.041 0.000 1.203 155 Y CB -1.026 37.438 38.460 0.008 0.000 0.977 155 Y HN 0.094 nan 8.280 nan 0.000 0.529 156 R N 0.483 120.489 120.500 -0.823 0.000 2.092 156 R HA -0.112 4.231 4.340 0.004 0.000 0.231 156 R C 1.565 177.677 176.300 -0.313 0.000 1.119 156 R CA 1.413 57.192 56.100 -0.535 0.000 0.970 156 R CB -0.322 29.609 30.300 -0.615 0.000 0.864 156 R HN 0.409 nan 8.270 nan 0.000 0.440 157 D N 0.793 120.952 120.400 -0.402 0.000 2.117 157 D HA -0.094 4.549 4.640 0.004 0.000 0.198 157 D C 1.816 177.759 176.300 -0.594 0.000 0.982 157 D CA 1.407 55.111 54.000 -0.493 0.000 0.828 157 D CB -0.245 40.117 40.800 -0.730 0.000 0.967 157 D HN 0.206 nan 8.370 nan 0.000 0.464 158 A N 1.054 123.544 122.820 -0.549 0.000 1.933 158 A HA -0.057 4.266 4.320 0.004 0.000 0.218 158 A C 2.304 179.887 177.584 -0.002 0.000 1.175 158 A CA 2.118 54.042 52.037 -0.188 0.000 0.628 158 A CB -0.693 18.382 19.000 0.124 0.000 0.814 158 A HN 0.230 nan 8.150 nan 0.000 0.444 159 A N 0.084 122.912 122.820 0.013 0.000 1.933 159 A HA -0.194 4.128 4.320 0.004 0.000 0.218 159 A C 1.738 179.342 177.584 0.033 0.000 1.175 159 A CA 1.798 53.864 52.037 0.049 0.000 0.628 159 A CB -0.542 18.494 19.000 0.061 0.000 0.814 159 A HN 0.491 nan 8.150 nan 0.000 0.444 160 D N -0.459 119.951 120.400 0.016 0.000 2.144 160 D HA -0.129 4.513 4.640 0.004 0.000 0.199 160 D C 1.809 178.163 176.300 0.090 0.000 0.984 160 D CA 1.288 55.319 54.000 0.052 0.000 0.834 160 D CB -0.279 40.558 40.800 0.061 0.000 0.955 160 D HN 0.400 nan 8.370 nan 0.000 0.465 161 L N 0.884 122.188 121.223 0.136 0.000 2.072 161 L HA -0.011 4.332 4.340 0.004 0.000 0.205 161 L C 2.165 179.062 176.870 0.046 0.000 1.079 161 L CA 1.127 56.044 54.840 0.127 0.000 0.752 161 L CB -0.690 41.492 42.059 0.205 0.000 0.906 161 L HN -0.007 nan 8.230 nan 0.000 0.436 162 L N -1.366 119.875 121.223 0.031 0.000 2.042 162 L HA -0.222 4.120 4.340 0.004 0.000 0.210 162 L C 2.306 179.190 176.870 0.023 0.000 1.076 162 L CA 1.536 56.386 54.840 0.017 0.000 0.749 162 L CB -0.226 41.855 42.059 0.037 0.000 0.893 162 L HN 0.136 nan 8.230 nan 0.000 0.432 163 V N 0.240 120.174 119.914 0.033 0.000 2.490 163 V HA -0.252 3.871 4.120 0.004 0.000 0.250 163 V C 1.798 177.909 176.094 0.028 0.000 1.061 163 V CA 1.802 64.120 62.300 0.030 0.000 1.064 163 V CB -0.762 31.080 31.823 0.032 0.000 0.670 163 V HN 0.538 nan 8.190 nan 0.000 0.461 164 N N -0.213 118.508 118.700 0.035 0.000 2.336 164 N HA 0.157 4.899 4.740 0.004 0.000 0.189 164 N C 0.340 175.865 175.510 0.026 0.000 1.113 164 N CA 0.245 53.318 53.050 0.037 0.000 0.858 164 N CB 0.140 38.661 38.487 0.056 0.000 0.970 164 N HN 0.387 nan 8.380 nan 0.000 0.471 165 L N 1.643 122.873 121.223 0.013 0.000 2.328 165 L HA 0.159 4.502 4.340 0.004 0.000 0.280 165 L C 1.547 178.414 176.870 -0.004 0.000 1.111 165 L CA -0.279 54.559 54.840 -0.003 0.000 0.909 165 L CB 0.593 42.641 42.059 -0.019 0.000 1.277 165 L HN 0.077 nan 8.230 nan 0.000 0.433 166 T N -2.390 112.162 114.554 -0.004 0.000 2.915 166 T HA -0.119 4.234 4.350 0.004 0.000 0.269 166 T C 0.771 175.464 174.700 -0.012 0.000 1.071 166 T CA 0.139 62.236 62.100 -0.005 0.000 1.132 166 T CB -0.072 68.794 68.868 -0.003 0.000 0.878 166 T HN 0.422 nan 8.240 nan 0.000 0.479 167 D N 1.431 121.819 120.400 -0.020 0.000 2.383 167 D HA 0.063 4.705 4.640 0.004 0.000 0.252 167 D C 1.294 177.582 176.300 -0.019 0.000 1.166 167 D CA -0.188 53.798 54.000 -0.025 0.000 0.879 167 D CB 1.630 42.408 40.800 -0.038 0.000 1.164 167 D HN -0.021 nan 8.370 nan 0.000 0.462 168 V N 4.400 124.304 119.914 -0.016 0.000 2.392 168 V HA -0.237 3.886 4.120 0.004 0.000 0.249 168 V C 1.273 177.361 176.094 -0.011 0.000 1.059 168 V CA 1.989 64.282 62.300 -0.012 0.000 1.051 168 V CB -0.187 31.629 31.823 -0.011 0.000 0.658 168 V HN 0.536 nan 8.190 nan 0.000 0.455 169 D N -0.282 120.109 120.400 -0.015 0.000 2.178 169 D HA -0.143 4.500 4.640 0.004 0.000 0.201 169 D C 2.190 178.484 176.300 -0.011 0.000 0.980 169 D CA 1.514 55.507 54.000 -0.012 0.000 0.842 169 D CB -0.085 40.705 40.800 -0.016 0.000 0.948 169 D HN 0.664 nan 8.370 nan 0.000 0.472 170 E N 0.532 120.720 120.200 -0.021 0.000 2.076 170 E HA 0.011 4.364 4.350 0.004 0.000 0.190 170 E C 2.154 178.742 176.600 -0.020 0.000 0.979 170 E CA 0.651 57.035 56.400 -0.027 0.000 0.807 170 E CB 0.006 29.679 29.700 -0.045 0.000 0.761 170 E HN 0.151 nan 8.360 nan 0.000 0.454 171 A N 1.970 124.782 122.820 -0.013 0.000 1.908 171 A HA -0.191 4.131 4.320 0.004 0.000 0.218 171 A C 2.463 180.053 177.584 0.011 0.000 1.181 171 A CA 1.868 53.904 52.037 -0.002 0.000 0.627 171 A CB -0.774 18.227 19.000 0.001 0.000 0.818 171 A HN 0.288 nan 8.150 nan 0.000 0.445 172 A N -0.137 122.688 122.820 0.009 0.000 1.917 172 A HA 0.038 4.361 4.320 0.004 0.000 0.219 172 A C 2.524 180.131 177.584 0.039 0.000 1.182 172 A CA 2.514 54.561 52.037 0.015 0.000 0.633 172 A CB -1.102 17.902 19.000 0.006 0.000 0.819 172 A HN 1.182 nan 8.150 nan 0.000 0.448 173 A N -0.792 122.052 122.820 0.040 0.000 1.902 173 A HA -0.018 4.304 4.320 0.004 0.000 0.217 173 A C 2.065 179.714 177.584 0.109 0.000 1.181 173 A CA 1.564 53.646 52.037 0.075 0.000 0.623 173 A CB -0.423 18.613 19.000 0.060 0.000 0.818 173 A HN 0.409 nan 8.150 nan 0.000 0.443 174 L N -0.902 120.351 121.223 0.050 0.000 2.156 174 L HA -0.086 4.256 4.340 0.004 0.000 0.208 174 L C 2.953 179.927 176.870 0.174 0.000 1.095 174 L CA 1.680 56.560 54.840 0.067 0.000 0.770 174 L CB -1.457 40.577 42.059 -0.042 0.000 0.914 174 L HN 0.472 nan 8.230 nan 0.000 0.439 175 A N -0.147 122.743 122.820 0.116 0.000 1.933 175 A HA -0.198 4.124 4.320 0.004 0.000 0.218 175 A C 2.394 180.065 177.584 0.145 0.000 1.175 175 A CA 1.090 53.194 52.037 0.113 0.000 0.628 175 A CB -0.366 18.666 19.000 0.052 0.000 0.814 175 A HN 0.313 nan 8.150 nan 0.000 0.444 176 R N -2.088 118.499 120.500 0.145 0.000 2.081 176 R HA -0.159 4.183 4.340 0.004 0.000 0.235 176 R C 2.168 178.615 176.300 0.244 0.000 1.131 176 R CA 1.700 57.901 56.100 0.170 0.000 0.960 176 R CB -0.591 29.796 30.300 0.145 0.000 0.856 176 R HN 0.718 nan 8.270 nan 0.000 0.436 177 Y N 1.753 122.158 120.300 0.175 0.000 2.128 177 Y HA -0.221 4.331 4.550 0.004 0.000 0.284 177 Y C 2.021 178.019 175.900 0.163 0.000 1.154 177 Y CA 1.550 59.779 58.100 0.215 0.000 1.149 177 Y CB -0.352 38.310 38.460 0.337 0.000 0.976 177 Y HN -0.055 nan 8.280 nan 0.000 0.505 178 L N -1.089 120.245 121.223 0.185 0.000 2.046 178 L HA -0.263 4.079 4.340 0.004 0.000 0.208 178 L C 2.368 179.216 176.870 -0.035 0.000 1.077 178 L CA 1.800 56.674 54.840 0.057 0.000 0.747 178 L CB -0.935 41.227 42.059 0.172 0.000 0.896 178 L HN 0.337 nan 8.230 nan 0.000 0.432 179 Y N 0.951 121.203 120.300 -0.081 0.000 2.114 179 Y HA -0.261 4.292 4.550 0.004 0.000 0.282 179 Y C 2.333 178.133 175.900 -0.166 0.000 1.165 179 Y CA 1.744 59.786 58.100 -0.097 0.000 1.148 179 Y CB -0.737 37.696 38.460 -0.044 0.000 0.972 179 Y HN 0.085 nan 8.280 nan 0.000 0.504 180 G N -0.779 107.924 108.800 -0.162 0.000 2.421 180 G HA2 -0.318 3.644 3.960 0.004 0.000 0.216 180 G HA3 -0.318 3.644 3.960 0.004 0.000 0.216 180 G C 1.490 176.041 174.900 -0.582 0.000 1.171 180 G CA 1.039 45.950 45.100 -0.315 0.000 0.775 180 G HN 0.427 nan 8.290 nan 0.000 0.543 181 E N 0.204 120.002 120.200 -0.671 0.000 2.153 181 E HA -0.010 4.342 4.350 0.004 0.000 0.194 181 E C 2.064 178.290 176.600 -0.624 0.000 0.988 181 E CA 0.622 56.530 56.400 -0.820 0.000 0.811 181 E CB -0.310 29.032 29.700 -0.597 0.000 0.746 181 E HN 0.431 nan 8.360 nan 0.000 0.466 182 L N -1.215 119.735 121.223 -0.454 0.000 2.685 182 L HA 0.329 4.672 4.340 0.004 0.000 0.233 182 L C 1.080 177.756 176.870 -0.323 0.000 1.173 182 L CA 0.249 54.868 54.840 -0.368 0.000 0.961 182 L CB 0.234 42.090 42.059 -0.337 0.000 1.217 182 L HN 0.377 nan 8.230 nan 0.000 0.478 183 G N -0.587 107.993 108.800 -0.367 0.000 2.157 183 G HA2 -0.258 3.704 3.960 0.004 0.000 0.239 183 G HA3 -0.258 3.704 3.960 0.004 0.000 0.239 183 G C 0.390 175.066 174.900 -0.374 0.000 0.982 183 G CA 0.276 45.214 45.100 -0.271 0.000 0.650 183 G HN 0.471 nan 8.290 nan 0.000 0.527 184 E N -1.720 118.058 120.200 -0.703 0.000 3.221 184 E HA -0.304 4.048 4.350 0.004 0.000 0.410 184 E C 0.935 177.174 176.600 -0.603 0.000 1.531 184 E CA 1.594 57.237 56.400 -1.262 0.000 1.285 184 E CB -1.139 28.094 29.700 -0.778 0.000 1.542 184 E HN 0.292 nan 8.360 nan 0.000 0.482 185 E N 0.893 120.956 120.200 -0.228 0.000 2.435 185 E HA 0.005 4.357 4.350 0.004 0.000 0.195 185 E C -0.143 176.423 176.600 -0.057 0.000 1.029 185 E CA 0.724 57.102 56.400 -0.037 0.000 0.865 185 E CB -0.034 29.685 29.700 0.033 0.000 0.833 185 E HN 0.230 nan 8.360 nan 0.000 0.510 186 D N 0.759 121.099 120.400 -0.099 0.000 2.469 186 D HA -0.005 4.637 4.640 0.004 0.000 0.251 186 D C 1.081 177.334 176.300 -0.079 0.000 1.173 186 D CA -0.253 53.708 54.000 -0.065 0.000 0.882 186 D CB 0.850 41.627 40.800 -0.039 0.000 1.129 186 D HN -0.159 nan 8.370 nan 0.000 0.549 187 E N 3.727 123.884 120.200 -0.072 0.000 2.265 187 E HA -0.224 4.129 4.350 0.004 0.000 0.196 187 E C 0.680 177.256 176.600 -0.040 0.000 0.996 187 E CA 0.866 57.219 56.400 -0.078 0.000 0.832 187 E CB -0.063 29.590 29.700 -0.078 0.000 0.756 187 E HN 0.496 nan 8.360 nan 0.000 0.491 188 K N 0.414 120.803 120.400 -0.017 0.000 2.280 188 K HA -0.046 4.276 4.320 0.004 0.000 0.202 188 K C 1.807 178.429 176.600 0.037 0.000 1.047 188 K CA 1.124 57.420 56.287 0.015 0.000 0.942 188 K CB -0.122 32.388 32.500 0.017 0.000 0.739 188 K HN 0.290 nan 8.250 nan 0.000 0.457 189 G N 1.315 110.123 108.800 0.015 0.000 3.337 189 G HA2 -0.034 3.928 3.960 0.004 0.000 0.246 189 G HA3 -0.034 3.928 3.960 0.004 0.000 0.246 189 G C 0.101 175.043 174.900 0.070 0.000 1.131 189 G CA -0.309 44.817 45.100 0.043 0.000 0.773 189 G HN 0.230 nan 8.290 nan 0.000 0.544 190 S N -0.955 114.763 115.700 0.031 0.000 2.563 190 S HA 0.028 4.500 4.470 0.004 0.000 0.284 190 S C 1.041 175.778 174.600 0.229 0.000 1.331 190 S CA -0.010 58.197 58.200 0.013 0.000 1.047 190 S CB 0.544 63.706 63.200 -0.063 0.000 0.859 190 S HN 0.514 nan 8.310 nan 0.000 0.514 191 H N 2.288 121.414 119.070 0.093 0.000 2.387 191 H HA -0.042 4.516 4.556 0.004 0.000 0.299 191 H C -0.804 174.712 175.328 0.314 0.000 1.090 191 H CA 1.131 57.341 56.048 0.270 0.000 1.332 191 H CB -1.321 28.644 29.762 0.338 0.000 1.386 191 H HN 0.538 nan 8.280 nan 0.000 0.516 192 P HA -0.136 nan 4.420 nan 0.000 0.215 192 P C 1.297 178.866 177.300 0.449 0.000 1.153 192 P CA 1.380 64.665 63.100 0.309 0.000 0.853 192 P CB 0.037 31.982 31.700 0.408 0.000 0.788 193 R N -0.804 119.948 120.500 0.419 0.000 2.092 193 R HA -0.029 4.313 4.340 0.004 0.000 0.231 193 R C 2.314 178.773 176.300 0.265 0.000 1.119 193 R CA 1.044 57.360 56.100 0.361 0.000 0.970 193 R CB -1.011 29.437 30.300 0.248 0.000 0.864 193 R HN 0.265 nan 8.270 nan 0.000 0.440 194 L N 0.385 121.768 121.223 0.267 0.000 2.017 194 L HA -0.209 4.134 4.340 0.004 0.000 0.208 194 L C 2.440 179.434 176.870 0.205 0.000 1.073 194 L CA 0.852 55.837 54.840 0.243 0.000 0.745 194 L CB -0.506 41.721 42.059 0.279 0.000 0.894 194 L HN 0.179 nan 8.230 nan 0.000 0.432 195 L N 0.365 121.668 121.223 0.133 0.000 2.083 195 L HA -0.158 4.184 4.340 0.004 0.000 0.209 195 L C 2.667 179.567 176.870 0.050 0.000 1.083 195 L CA 1.940 56.698 54.840 -0.136 0.000 0.752 195 L CB -0.749 41.008 42.059 -0.504 0.000 0.899 195 L HN 0.163 nan 8.230 nan 0.000 0.433 196 A N -0.410 122.520 122.820 0.183 0.000 1.917 196 A HA -0.327 3.995 4.320 0.004 0.000 0.219 196 A C 2.456 180.023 177.584 -0.028 0.000 1.182 196 A CA 2.210 54.235 52.037 -0.020 0.000 0.633 196 A CB -0.715 18.336 19.000 0.085 0.000 0.819 196 A HN 0.547 nan 8.150 nan 0.000 0.448 197 K N -0.771 119.661 120.400 0.054 0.000 2.032 197 K HA -0.188 4.134 4.320 0.004 0.000 0.209 197 K C 1.921 178.543 176.600 0.037 0.000 1.048 197 K CA 1.756 58.073 56.287 0.050 0.000 0.927 197 K CB -0.331 32.221 32.500 0.085 0.000 0.712 197 K HN 0.342 nan 8.250 nan 0.000 0.441 198 L N 1.225 122.480 121.223 0.053 0.000 2.017 198 L HA -0.128 4.214 4.340 0.004 0.000 0.208 198 L C 2.009 178.891 176.870 0.020 0.000 1.073 198 L CA 1.461 56.342 54.840 0.068 0.000 0.745 198 L CB -0.632 41.493 42.059 0.110 0.000 0.894 198 L HN 0.188 nan 8.230 nan 0.000 0.432 199 L N -0.112 121.082 121.223 -0.048 0.000 2.042 199 L HA -0.240 4.102 4.340 0.004 0.000 0.210 199 L C 2.541 179.349 176.870 -0.103 0.000 1.076 199 L CA 1.877 56.651 54.840 -0.111 0.000 0.749 199 L CB -0.826 41.068 42.059 -0.275 0.000 0.893 199 L HN 0.370 nan 8.230 nan 0.000 0.432 200 E N -0.995 119.146 120.200 -0.099 0.000 2.077 200 E HA -0.213 4.140 4.350 0.004 0.000 0.193 200 E C 2.244 178.823 176.600 -0.034 0.000 0.989 200 E CA 1.093 57.449 56.400 -0.074 0.000 0.800 200 E CB -0.290 29.375 29.700 -0.058 0.000 0.746 200 E HN 0.527 nan 8.360 nan 0.000 0.452 201 A N 0.747 123.561 122.820 -0.009 0.000 2.019 201 A HA -0.112 4.210 4.320 0.004 0.000 0.219 201 A C 2.010 179.599 177.584 0.010 0.000 1.164 201 A CA 0.821 52.864 52.037 0.011 0.000 0.644 201 A CB -0.219 18.803 19.000 0.036 0.000 0.805 201 A HN 0.294 nan 8.150 nan 0.000 0.449 202 I N -1.340 119.232 120.570 0.004 0.000 3.891 202 I HA 0.306 4.478 4.170 0.004 0.000 0.331 202 I C 1.120 177.228 176.117 -0.015 0.000 1.406 202 I CA 0.760 62.064 61.300 0.006 0.000 1.139 202 I CB -0.087 37.930 38.000 0.028 0.000 1.056 202 I HN 0.410 nan 8.210 nan 0.000 0.399 203 G N 1.348 110.130 108.800 -0.031 0.000 2.147 203 G HA2 -0.241 3.721 3.960 0.004 0.000 0.244 203 G HA3 -0.241 3.721 3.960 0.004 0.000 0.244 203 G C -0.045 174.816 174.900 -0.066 0.000 1.005 203 G CA 0.098 45.173 45.100 -0.041 0.000 0.713 203 G HN 0.342 nan 8.290 nan 0.000 0.515 204 L N -0.099 121.066 121.223 -0.097 0.000 2.334 204 L HA 0.587 4.929 4.340 0.004 0.000 0.273 204 L C 0.657 177.401 176.870 -0.210 0.000 1.013 204 L CA -0.996 53.755 54.840 -0.147 0.000 0.816 204 L CB 1.774 43.733 42.059 -0.167 0.000 1.278 204 L HN 0.278 nan 8.230 nan 0.000 0.431 205 E N 1.713 121.769 120.200 -0.239 0.000 2.313 205 E HA 0.373 4.726 4.350 0.004 0.000 0.276 205 E C -0.785 175.494 176.600 -0.536 0.000 1.031 205 E CA -0.599 55.623 56.400 -0.296 0.000 0.857 205 E CB 1.449 31.016 29.700 -0.221 0.000 1.040 205 E HN 0.650 nan 8.360 nan 0.000 0.408 206 A N 4.943 127.369 122.820 -0.658 0.000 2.478 206 A HA 0.147 4.469 4.320 0.004 0.000 0.327 206 A C -0.598 176.384 177.584 -1.003 0.000 1.431 206 A CA -0.646 50.599 52.037 -1.319 0.000 1.014 206 A CB 0.347 18.520 19.000 -1.379 0.000 1.143 206 A HN 0.620 nan 8.150 nan 0.000 0.532 207 D N 2.130 122.002 120.400 -0.881 0.000 2.347 207 D HA 0.324 4.966 4.640 0.004 0.000 0.235 207 D C 0.128 176.468 176.300 0.067 0.000 1.149 207 D CA -0.426 53.412 54.000 -0.270 0.000 0.850 207 D CB 0.117 40.790 40.800 -0.212 0.000 1.061 207 D HN 0.376 nan 8.370 nan 0.000 0.487 208 F N 1.690 121.838 119.950 0.330 0.000 2.699 208 F HA 0.022 4.552 4.527 0.004 0.000 0.298 208 F C 1.793 177.879 175.800 0.477 0.000 1.154 208 F CA 0.627 58.959 58.000 0.554 0.000 1.457 208 F CB 0.175 39.427 39.000 0.419 0.000 1.106 208 F HN 0.441 nan 8.300 nan 0.000 0.585 209 Q N -0.028 120.022 119.800 0.416 0.000 2.175 209 Q HA 0.366 4.709 4.340 0.004 0.000 0.225 209 Q C 0.404 176.552 176.000 0.246 0.000 0.837 209 Q CA -0.415 55.583 55.803 0.324 0.000 1.032 209 Q CB 0.597 29.462 28.738 0.212 0.000 1.137 209 Q HN 0.192 nan 8.270 nan 0.000 0.483 210 A N 0.584 123.500 122.820 0.161 0.000 2.567 210 A HA 0.216 4.538 4.320 0.004 0.000 0.240 210 A C -0.134 177.663 177.584 0.356 0.000 1.053 210 A CA 0.282 52.331 52.037 0.021 0.000 0.755 210 A CB 0.348 18.963 19.000 -0.641 0.000 0.978 210 A HN 0.172 nan 8.150 nan 0.000 0.507 211 V N 3.340 123.537 119.914 0.472 0.000 2.443 211 V HA 0.303 4.425 4.120 0.004 0.000 0.293 211 V C 0.559 176.978 176.094 0.541 0.000 1.021 211 V CA -0.428 62.195 62.300 0.538 0.000 0.848 211 V CB 1.493 33.494 31.823 0.296 0.000 0.998 211 V HN 1.051 nan 8.190 nan 0.000 0.424 212 S N 4.070 120.025 115.700 0.425 0.000 2.568 212 S HA 0.417 4.889 4.470 0.004 0.000 0.282 212 S C 0.468 175.030 174.600 -0.063 0.000 1.338 212 S CA 0.331 58.358 58.200 -0.288 0.000 1.045 212 S CB 0.623 63.342 63.200 -0.801 0.000 0.873 212 S HN 1.040 nan 8.310 nan 0.000 0.516 216 E N 0.592 120.739 120.200 -0.089 0.000 2.208 216 E HA -0.075 4.277 4.350 0.004 0.000 0.193 216 E C 1.805 178.249 176.600 -0.260 0.000 0.988 216 E CA 1.268 57.631 56.400 -0.062 0.000 0.828 216 E CB 0.094 29.828 29.700 0.056 0.000 0.763 216 E HN 0.555 nan 8.360 nan 0.000 0.478 217 E N 0.470 120.407 120.200 -0.438 0.000 2.072 217 E HA -0.123 4.230 4.350 0.004 0.000 0.190 217 E C 1.868 178.123 176.600 -0.575 0.000 0.982 217 E CA 0.722 56.600 56.400 -0.870 0.000 0.803 217 E CB -0.019 29.316 29.700 -0.609 0.000 0.755 217 E HN 0.210 nan 8.360 nan 0.000 0.453 218 I N 1.068 121.317 120.570 -0.535 0.000 2.163 218 I HA -0.294 3.878 4.170 0.004 0.000 0.243 218 I C 2.556 178.472 176.117 -0.336 0.000 1.085 218 I CA 1.135 62.053 61.300 -0.636 0.000 1.347 218 I CB -0.350 37.247 38.000 -0.670 0.000 1.044 218 I HN 0.209 nan 8.210 nan 0.000 0.408 219 A N 0.035 122.719 122.820 -0.227 0.000 1.908 219 A HA -0.295 4.027 4.320 0.004 0.000 0.218 219 A C 2.291 179.851 177.584 -0.040 0.000 1.181 219 A CA 1.710 53.685 52.037 -0.104 0.000 0.627 219 A CB -1.061 17.931 19.000 -0.013 0.000 0.818 219 A HN 0.540 nan 8.150 nan 0.000 0.445 220 Y N 0.423 120.596 120.300 -0.210 0.000 2.145 220 Y HA -0.149 4.403 4.550 0.004 0.000 0.286 220 Y C 1.987 177.863 175.900 -0.039 0.000 1.145 220 Y CA 1.964 59.980 58.100 -0.141 0.000 1.148 220 Y CB -0.274 37.992 38.460 -0.324 0.000 0.981 220 Y HN 0.212 nan 8.280 nan 0.000 0.507 221 L N 0.029 121.271 121.223 0.031 0.000 2.056 221 L HA -0.238 4.104 4.340 0.004 0.000 0.207 221 L C 2.183 179.094 176.870 0.068 0.000 1.078 221 L CA 1.246 56.137 54.840 0.084 0.000 0.749 221 L CB -0.712 41.464 42.059 0.196 0.000 0.901 221 L HN 0.246 nan 8.230 nan 0.000 0.433 222 N N 0.388 119.124 118.700 0.060 0.000 2.069 222 N HA -0.225 4.517 4.740 0.004 0.000 0.191 222 N C 1.676 177.222 175.510 0.060 0.000 1.031 222 N CA 1.600 54.718 53.050 0.112 0.000 0.852 222 N CB -0.510 38.029 38.487 0.087 0.000 1.018 222 N HN 0.301 nan 8.380 nan 0.000 0.423 223 N N 0.837 119.530 118.700 -0.012 0.000 2.142 223 N HA -0.069 4.673 4.740 0.004 0.000 0.186 223 N C 1.745 177.216 175.510 -0.065 0.000 1.023 223 N CA 0.831 53.852 53.050 -0.048 0.000 0.852 223 N CB 0.054 38.516 38.487 -0.041 0.000 0.998 223 N HN 0.152 nan 8.380 nan 0.000 0.424 224 R N -0.159 120.290 120.500 -0.086 0.000 2.073 224 R HA -0.068 4.275 4.340 0.004 0.000 0.234 224 R C 2.012 178.414 176.300 0.169 0.000 1.134 224 R CA 1.399 57.517 56.100 0.030 0.000 0.952 224 R CB -0.395 29.895 30.300 -0.015 0.000 0.850 224 R HN 0.307 nan 8.270 nan 0.000 0.433 225 A N 1.189 124.069 122.820 0.100 0.000 1.865 225 A HA -0.235 4.087 4.320 0.004 0.000 0.217 225 A C 2.182 179.787 177.584 0.036 0.000 1.191 225 A CA 1.646 53.746 52.037 0.106 0.000 0.623 225 A CB -0.702 18.366 19.000 0.113 0.000 0.826 225 A HN 0.417 nan 8.150 nan 0.000 0.444 226 R N -0.382 120.037 120.500 -0.136 0.000 2.112 226 R HA -0.202 4.140 4.340 0.004 0.000 0.242 226 R C 2.324 178.405 176.300 -0.365 0.000 1.137 226 R CA 1.893 57.632 56.100 -0.600 0.000 0.944 226 R CB -0.515 29.231 30.300 -0.923 0.000 0.857 226 R HN 0.455 nan 8.270 nan 0.000 0.435 227 A N 0.164 122.866 122.820 -0.197 0.000 1.877 227 A HA -0.154 4.168 4.320 0.004 0.000 0.216 227 A C 2.031 179.575 177.584 -0.066 0.000 1.186 227 A CA 1.405 53.369 52.037 -0.121 0.000 0.620 227 A CB -0.794 18.134 19.000 -0.120 0.000 0.822 227 A HN 0.424 nan 8.150 nan 0.000 0.443 228 F N -0.362 119.569 119.950 -0.030 0.000 2.365 228 F HA -0.034 4.495 4.527 0.004 0.000 0.300 228 F C 2.462 178.262 175.800 -0.001 0.000 1.090 228 F CA 1.315 59.314 58.000 -0.002 0.000 1.408 228 F CB -0.041 38.957 39.000 -0.004 0.000 1.060 228 F HN 0.108 nan 8.300 nan 0.000 0.534 229 R N -1.575 119.010 120.500 0.140 0.000 2.297 229 R HA 0.008 4.350 4.340 0.004 0.000 0.197 229 R C 0.197 176.511 176.300 0.024 0.000 0.943 229 R CA -0.062 56.083 56.100 0.075 0.000 1.038 229 R CB -0.383 29.954 30.300 0.061 0.000 0.957 229 R HN 0.227 nan 8.270 nan 0.000 0.484 230 H N -0.335 118.680 119.070 -0.090 0.000 2.848 230 H HA 0.076 4.635 4.556 0.004 0.000 0.341 230 H C 1.150 176.466 175.328 -0.021 0.000 1.060 230 H CA 0.190 56.150 56.048 -0.147 0.000 1.444 230 H CB 1.270 30.848 29.762 -0.307 0.000 1.446 230 H HN 0.127 nan 8.280 nan 0.000 0.583 231 A N 4.118 126.940 122.820 0.004 0.000 2.019 231 A HA -0.118 4.205 4.320 0.004 0.000 0.219 231 A C 0.669 178.407 177.584 0.256 0.000 1.164 231 A CA 1.118 53.219 52.037 0.106 0.000 0.644 231 A CB -0.170 18.840 19.000 0.016 0.000 0.805 231 A HN 0.847 nan 8.150 nan 0.000 0.449 232 E N 0.581 121.108 120.200 0.545 0.000 2.001 232 E HA 0.255 4.607 4.350 0.004 0.000 0.279 232 E C 0.957 177.743 176.600 0.311 0.000 1.045 232 E CA -0.017 56.607 56.400 0.373 0.000 0.833 232 E CB 1.175 31.090 29.700 0.359 0.000 1.077 232 E HN 0.329 nan 8.360 nan 0.000 0.397 233 V N 1.390 121.433 119.914 0.216 0.000 3.078 233 V HA -0.090 4.033 4.120 0.004 0.000 0.265 233 V C 1.799 178.004 176.094 0.186 0.000 1.122 233 V CA 1.646 64.050 62.300 0.173 0.000 1.141 233 V CB -0.640 31.251 31.823 0.114 0.000 0.735 233 V HN 0.707 nan 8.190 nan 0.000 0.498 234 G N -0.253 108.670 108.800 0.206 0.000 2.469 234 G HA2 -0.267 3.695 3.960 0.004 0.000 0.220 234 G HA3 -0.267 3.695 3.960 0.004 0.000 0.220 234 G C 1.139 175.919 174.900 -0.200 0.000 1.136 234 G CA 1.003 46.106 45.100 0.006 0.000 0.759 234 G HN 0.668 nan 8.290 nan 0.000 0.562 235 W N 0.556 121.700 121.300 -0.260 0.000 2.379 235 W HA 0.141 4.803 4.660 0.004 0.000 0.307 235 W C 2.808 179.078 176.519 -0.414 0.000 1.200 235 W CA 1.052 58.174 57.345 -0.372 0.000 1.297 235 W CB -0.459 28.757 29.460 -0.406 0.000 1.140 235 W HN 0.174 nan 8.180 nan 0.000 0.507 236 G N -0.197 108.535 108.800 -0.112 0.000 2.430 236 G HA2 -0.152 3.811 3.960 0.004 0.000 0.216 236 G HA3 -0.152 3.811 3.960 0.004 0.000 0.216 236 G C 1.465 176.107 174.900 -0.430 0.000 1.146 236 G CA 0.552 45.375 45.100 -0.462 0.000 0.793 236 G HN 0.147 nan 8.290 nan 0.000 0.537 237 L N 0.684 121.837 121.223 -0.118 0.000 2.083 237 L HA -0.058 4.284 4.340 0.004 0.000 0.209 237 L C 3.375 180.271 176.870 0.043 0.000 1.083 237 L CA 0.940 55.845 54.840 0.108 0.000 0.752 237 L CB -0.319 41.953 42.059 0.355 0.000 0.899 237 L HN 0.301 nan 8.230 nan 0.000 0.433 238 A N -0.307 122.222 122.820 -0.485 0.000 1.877 238 A HA -0.158 4.164 4.320 0.004 0.000 0.216 238 A C 2.299 179.584 177.584 -0.499 0.000 1.186 238 A CA 1.926 53.328 52.037 -1.059 0.000 0.620 238 A CB -0.812 17.330 19.000 -1.431 0.000 0.822 238 A HN 0.196 nan 8.150 nan 0.000 0.443 239 V N -1.442 118.156 119.914 -0.527 0.000 2.427 239 V HA -0.191 3.932 4.120 0.004 0.000 0.248 239 V C 2.254 178.228 176.094 -0.200 0.000 1.051 239 V CA 1.881 63.859 62.300 -0.537 0.000 1.048 239 V CB -0.955 30.478 31.823 -0.651 0.000 0.666 239 V HN 0.584 nan 8.190 nan 0.000 0.456 240 F N 0.332 120.121 119.950 -0.269 0.000 2.095 240 F HA -0.254 4.275 4.527 0.004 0.000 0.298 240 F C 2.359 178.230 175.800 0.118 0.000 1.104 240 F CA 1.992 60.023 58.000 0.051 0.000 1.232 240 F CB -0.582 38.454 39.000 0.061 0.000 0.987 240 F HN 0.273 nan 8.300 nan 0.000 0.475 241 Y N 0.302 120.680 120.300 0.130 0.000 2.081 241 Y HA -0.273 4.279 4.550 0.004 0.000 0.280 241 Y C 2.201 178.135 175.900 0.057 0.000 1.163 241 Y CA 2.189 60.390 58.100 0.170 0.000 1.135 241 Y CB -0.874 37.814 38.460 0.380 0.000 0.970 241 Y HN 0.129 nan 8.280 nan 0.000 0.498 242 I N -0.260 120.230 120.570 -0.133 0.000 2.676 242 I HA -0.168 4.005 4.170 0.004 0.000 0.259 242 I C 1.975 178.042 176.117 -0.082 0.000 1.194 242 I CA 1.686 62.861 61.300 -0.207 0.000 1.473 242 I CB -0.473 37.473 38.000 -0.090 0.000 1.096 242 I HN 0.331 nan 8.210 nan 0.000 0.443 243 T N -0.702 113.809 114.554 -0.072 0.000 2.939 243 T HA -0.001 4.351 4.350 0.004 0.000 0.254 243 T C 1.754 176.420 174.700 -0.056 0.000 1.041 243 T CA 0.974 63.086 62.100 0.020 0.000 1.142 243 T CB 0.122 69.047 68.868 0.095 0.000 0.874 243 T HN 0.310 nan 8.240 nan 0.000 0.452 244 E N 0.052 120.111 120.200 -0.234 0.000 2.364 244 E HA 0.196 4.549 4.350 0.004 0.000 0.203 244 E C 1.954 178.443 176.600 -0.184 0.000 0.888 244 E CA 0.076 56.318 56.400 -0.264 0.000 0.989 244 E CB 0.356 29.649 29.700 -0.678 0.000 0.985 244 E HN 0.360 nan 8.360 nan 0.000 0.499 245 L N 1.119 122.227 121.223 -0.193 0.000 2.168 245 L HA 0.067 4.409 4.340 0.004 0.000 0.203 245 L C 1.642 178.434 176.870 -0.129 0.000 1.078 245 L CA 0.420 55.224 54.840 -0.060 0.000 0.780 245 L CB -0.032 42.126 42.059 0.165 0.000 0.939 245 L HN -0.047 nan 8.230 nan 0.000 0.451 252 E N 2.046 122.329 120.200 0.138 0.000 2.051 252 E HA -0.182 4.171 4.350 0.004 0.000 0.192 252 E C 1.340 177.937 176.600 -0.005 0.000 0.991 252 E CA 1.468 57.921 56.400 0.089 0.000 0.799 252 E CB 0.167 29.887 29.700 0.034 0.000 0.748 252 E HN 0.339 nan 8.360 nan 0.000 0.449 253 K N 0.104 120.380 120.400 -0.207 0.000 2.103 253 K HA -0.140 4.182 4.320 0.004 0.000 0.207 253 K C 2.279 178.712 176.600 -0.278 0.000 1.048 253 K CA 1.237 57.264 56.287 -0.434 0.000 0.930 253 K CB -0.101 31.704 32.500 -1.158 0.000 0.716 253 K HN 0.222 nan 8.250 nan 0.000 0.444 254 L N -0.484 120.603 121.223 -0.226 0.000 2.072 254 L HA -0.168 4.174 4.340 0.004 0.000 0.205 254 L C 2.412 179.137 176.870 -0.243 0.000 1.079 254 L CA 1.075 55.732 54.840 -0.305 0.000 0.752 254 L CB -0.494 41.134 42.059 -0.718 0.000 0.906 254 L HN 0.187 nan 8.230 nan 0.000 0.436 255 Y N 1.081 121.250 120.300 -0.218 0.000 2.097 255 Y HA -0.340 4.212 4.550 0.004 0.000 0.282 255 Y C 2.839 178.720 175.900 -0.031 0.000 1.152 255 Y CA 1.627 59.715 58.100 -0.019 0.000 1.136 255 Y CB -0.011 38.494 38.460 0.076 0.000 0.975 255 Y HN -0.027 nan 8.280 nan 0.000 0.498 256 R N 0.037 120.461 120.500 -0.128 0.000 2.083 256 R HA -0.200 4.143 4.340 0.004 0.000 0.237 256 R C 2.552 178.742 176.300 -0.184 0.000 1.137 256 R CA 1.407 57.388 56.100 -0.199 0.000 0.951 256 R CB -0.693 29.541 30.300 -0.110 0.000 0.851 256 R HN 0.477 nan 8.270 nan 0.000 0.434 257 A N 0.838 123.573 122.820 -0.141 0.000 1.933 257 A HA -0.127 4.196 4.320 0.004 0.000 0.218 257 A C 2.138 179.652 177.584 -0.118 0.000 1.175 257 A CA 1.191 53.159 52.037 -0.116 0.000 0.628 257 A CB -0.487 18.456 19.000 -0.093 0.000 0.814 257 A HN 0.193 nan 8.150 nan 0.000 0.444 258 L N -0.703 120.446 121.223 -0.124 0.000 2.056 258 L HA -0.140 4.202 4.340 0.004 0.000 0.207 258 L C 2.556 179.365 176.870 -0.102 0.000 1.078 258 L CA 0.893 55.689 54.840 -0.073 0.000 0.749 258 L CB -0.542 41.529 42.059 0.019 0.000 0.901 258 L HN 0.375 nan 8.230 nan 0.000 0.433 259 L N -0.786 120.315 121.223 -0.204 0.000 2.012 259 L HA -0.230 4.113 4.340 0.004 0.000 0.210 259 L C 2.776 179.570 176.870 -0.126 0.000 1.073 259 L CA 1.178 55.899 54.840 -0.199 0.000 0.748 259 L CB -0.659 41.203 42.059 -0.329 0.000 0.891 259 L HN 0.359 nan 8.230 nan 0.000 0.431 260 Q N -0.217 119.509 119.800 -0.124 0.000 2.226 260 Q HA -0.145 4.198 4.340 0.004 0.000 0.204 260 Q C 2.189 178.148 176.000 -0.068 0.000 0.975 260 Q CA 1.549 57.299 55.803 -0.088 0.000 0.866 260 Q CB -0.155 28.531 28.738 -0.087 0.000 0.915 260 Q HN 0.555 nan 8.270 nan 0.000 0.440 261 A N -0.856 121.925 122.820 -0.065 0.000 2.178 261 A HA 0.321 4.644 4.320 0.004 0.000 0.211 261 A C 1.540 179.106 177.584 -0.030 0.000 1.157 261 A CA 1.200 53.210 52.037 -0.045 0.000 0.780 261 A CB 0.220 19.196 19.000 -0.040 0.000 0.828 261 A HN 0.424 nan 8.150 nan 0.000 0.476 262 G N -1.949 106.831 108.800 -0.034 0.000 2.296 262 G HA2 -0.104 3.858 3.960 0.004 0.000 0.188 262 G HA3 -0.104 3.858 3.960 0.004 0.000 0.188 262 G C -0.054 174.839 174.900 -0.011 0.000 1.000 262 G CA -0.131 44.957 45.100 -0.021 0.000 0.672 262 G HN 0.193 nan 8.290 nan 0.000 0.483 263 L N 2.675 123.894 121.223 -0.007 0.000 2.456 263 L HA 0.488 4.830 4.340 0.004 0.000 0.272 263 L C 1.574 178.447 176.870 0.006 0.000 1.189 263 L CA 0.668 55.517 54.840 0.015 0.000 0.846 263 L CB 0.693 42.777 42.059 0.042 0.000 1.111 263 L HN 0.620 nan 8.230 nan 0.000 0.475 264 S N 1.773 117.491 115.700 0.031 0.000 2.632 264 S HA 0.177 4.650 4.470 0.004 0.000 0.267 264 S C 0.983 175.629 174.600 0.076 0.000 1.276 264 S CA -0.603 57.620 58.200 0.038 0.000 0.998 264 S CB 1.035 64.262 63.200 0.045 0.000 0.953 264 S HN 0.599 nan 8.310 nan 0.000 0.547 265 E N 0.604 120.859 120.200 0.092 0.000 2.097 265 E HA -0.237 4.116 4.350 0.004 0.000 0.196 265 E C 1.327 178.050 176.600 0.205 0.000 1.000 265 E CA 1.741 58.261 56.400 0.201 0.000 0.804 265 E CB -0.246 29.573 29.700 0.199 0.000 0.740 265 E HN 0.882 nan 8.360 nan 0.000 0.454 266 D N 0.465 120.943 120.400 0.131 0.000 2.117 266 D HA -0.157 4.485 4.640 0.004 0.000 0.198 266 D C 1.917 178.293 176.300 0.126 0.000 0.982 266 D CA 1.142 55.210 54.000 0.113 0.000 0.828 266 D CB 0.133 40.980 40.800 0.078 0.000 0.967 266 D HN 0.107 nan 8.370 nan 0.000 0.464 267 Q N -0.485 119.387 119.800 0.121 0.000 2.119 267 Q HA 0.027 4.369 4.340 0.004 0.000 0.201 267 Q C 1.641 177.749 176.000 0.180 0.000 0.972 267 Q CA 1.298 57.174 55.803 0.122 0.000 0.847 267 Q CB -0.030 28.764 28.738 0.093 0.000 0.903 267 Q HN 0.315 nan 8.270 nan 0.000 0.433 268 A N 0.456 123.421 122.820 0.242 0.000 2.337 268 A HA -0.028 4.295 4.320 0.004 0.000 0.227 268 A C 1.491 179.327 177.584 0.420 0.000 1.259 268 A CA -0.029 52.237 52.037 0.382 0.000 0.870 268 A CB -0.189 19.052 19.000 0.402 0.000 0.927 268 A HN 0.330 nan 8.150 nan 0.000 0.497 269 E N -0.734 119.625 120.200 0.265 0.000 2.130 269 E HA -0.283 4.069 4.350 0.004 0.000 0.196 269 E C 1.493 178.144 176.600 0.085 0.000 0.998 269 E CA 1.653 58.138 56.400 0.141 0.000 0.806 269 E CB -0.284 29.476 29.700 0.101 0.000 0.738 269 E HN 0.774 nan 8.360 nan 0.000 0.459 270 Y N 0.062 120.377 120.300 0.026 0.000 2.102 270 Y HA -0.337 4.215 4.550 0.004 0.000 0.280 270 Y C 1.654 177.554 175.900 0.001 0.000 1.178 270 Y CA 2.298 60.360 58.100 -0.064 0.000 1.146 270 Y CB -0.602 37.753 38.460 -0.175 0.000 0.968 270 Y HN 0.158 nan 8.280 nan 0.000 0.504 271 Y N -0.132 120.252 120.300 0.140 0.000 2.337 271 Y HA -0.109 4.444 4.550 0.004 0.000 0.293 271 Y C 2.622 178.473 175.900 -0.082 0.000 1.123 271 Y CA 1.286 59.447 58.100 0.102 0.000 1.201 271 Y CB -0.233 38.388 38.460 0.270 0.000 1.011 271 Y HN 0.046 nan 8.280 nan 0.000 0.545 272 K N 0.594 120.855 120.400 -0.231 0.000 2.057 272 K HA -0.166 4.157 4.320 0.004 0.000 0.207 272 K C 2.009 178.437 176.600 -0.288 0.000 1.049 272 K CA 1.683 57.639 56.287 -0.552 0.000 0.931 272 K CB -0.281 31.787 32.500 -0.721 0.000 0.714 272 K HN 0.302 nan 8.250 nan 0.000 0.440 273 V N -1.435 118.313 119.914 -0.277 0.000 2.867 273 V HA -0.166 3.956 4.120 0.004 0.000 0.260 273 V C 1.078 176.903 176.094 -0.447 0.000 1.099 273 V CA 1.639 63.725 62.300 -0.358 0.000 1.122 273 V CB -0.842 30.704 31.823 -0.461 0.000 0.708 273 V HN 0.309 nan 8.190 nan 0.000 0.490 274 H N -0.141 118.762 119.070 -0.279 0.000 2.553 274 H HA 0.457 5.016 4.556 0.004 0.000 0.265 274 H C 0.818 176.050 175.328 -0.161 0.000 0.964 274 H CA -0.185 55.707 56.048 -0.260 0.000 1.156 274 H CB -0.090 29.380 29.762 -0.486 0.000 1.411 274 H HN 0.402 nan 8.280 nan 0.000 0.558 275 I N 1.280 121.836 120.570 -0.024 0.000 2.668 275 I HA 0.001 4.174 4.170 0.004 0.000 0.285 275 I C 0.423 176.524 176.117 -0.027 0.000 1.168 275 I CA 0.340 61.633 61.300 -0.012 0.000 1.424 275 I CB 0.390 38.365 38.000 -0.043 0.000 1.377 275 I HN 0.122 nan 8.210 nan 0.000 0.560 276 S N 6.272 121.967 115.700 -0.008 0.000 2.550 276 S HA 0.601 5.074 4.470 0.004 0.000 0.270 276 S C -0.156 174.443 174.600 -0.001 0.000 1.145 276 S CA -0.724 57.472 58.200 -0.007 0.000 0.852 276 S CB 1.457 64.656 63.200 -0.002 0.000 1.119 276 S HN 0.568 nan 8.310 nan 0.000 0.465 277 L N 2.636 123.859 121.223 -0.001 0.000 3.016 277 L HA 0.397 4.739 4.340 0.004 0.000 0.267 277 L C -0.426 176.443 176.870 -0.001 0.000 1.182 277 L CA -0.176 54.663 54.840 -0.002 0.000 0.997 277 L CB 1.031 43.088 42.059 -0.002 0.000 1.354 277 L HN 0.395 nan 8.230 nan 0.000 0.569 278 V N 3.520 123.437 119.914 0.005 0.000 2.479 278 V HA 0.106 4.229 4.120 0.004 0.000 0.281 278 V C -1.613 174.481 176.094 0.000 0.000 1.031 278 V CA -1.108 61.198 62.300 0.009 0.000 1.038 278 V CB 0.029 31.866 31.823 0.024 0.000 0.981 278 V HN 0.079 nan 8.190 nan 0.000 0.478 279 P HA 0.162 nan 4.420 nan 0.000 0.269 279 P C -2.270 175.004 177.300 -0.045 0.000 1.215 279 P CA -1.530 61.549 63.100 -0.035 0.000 0.780 279 P CB 0.359 32.031 31.700 -0.046 0.000 0.898 280 P HA -0.095 nan 4.420 nan 0.000 0.216 280 P C 1.523 178.746 177.300 -0.128 0.000 1.153 280 P CA 1.659 64.726 63.100 -0.056 0.000 0.858 280 P CB -0.078 31.583 31.700 -0.066 0.000 0.789 281 R N -0.703 119.582 120.500 -0.357 0.000 2.193 281 R HA 0.005 4.347 4.340 0.004 0.000 0.229 281 R C 2.010 178.252 176.300 -0.096 0.000 1.110 281 R CA 1.222 56.995 56.100 -0.545 0.000 0.988 281 R CB -0.640 29.365 30.300 -0.492 0.000 0.871 281 R HN 0.168 nan 8.270 nan 0.000 0.458 282 A N 1.000 123.808 122.820 -0.020 0.000 2.178 282 A HA 0.018 4.340 4.320 0.004 0.000 0.211 282 A C 0.319 177.968 177.584 0.108 0.000 1.157 282 A CA 0.281 52.348 52.037 0.050 0.000 0.780 282 A CB 0.153 19.169 19.000 0.026 0.000 0.828 282 A HN 0.097 nan 8.150 nan 0.000 0.476 283 K N 0.198 120.686 120.400 0.146 0.000 2.249 283 K HA 0.285 4.607 4.320 0.004 0.000 0.280 283 K C 0.470 177.218 176.600 0.248 0.000 1.033 283 K CA -0.461 55.938 56.287 0.187 0.000 0.946 283 K CB 0.878 33.497 32.500 0.198 0.000 1.005 283 K HN 0.250 nan 8.250 nan 0.000 0.469 284 R N 1.842 122.466 120.500 0.207 0.000 2.159 284 R HA -0.178 4.164 4.340 0.004 0.000 0.237 284 R C 1.202 177.632 176.300 0.217 0.000 1.131 284 R CA 1.346 57.560 56.100 0.190 0.000 0.982 284 R CB -0.123 30.263 30.300 0.144 0.000 0.868 284 R HN 0.612 nan 8.270 nan 0.000 0.453 285 E N 0.155 120.524 120.200 0.282 0.000 2.268 285 E HA -0.187 4.166 4.350 0.004 0.000 0.195 285 E C 1.322 178.121 176.600 0.332 0.000 0.995 285 E CA 0.727 57.317 56.400 0.317 0.000 0.836 285 E CB -0.201 29.804 29.700 0.508 0.000 0.763 285 E HN 0.460 nan 8.360 nan 0.000 0.491 286 W N 1.351 122.768 121.300 0.194 0.000 2.364 286 W HA -0.228 4.434 4.660 0.004 0.000 0.281 286 W C 0.957 177.530 176.519 0.089 0.000 1.219 286 W CA 0.998 58.447 57.345 0.174 0.000 1.220 286 W CB 0.121 29.680 29.460 0.164 0.000 1.127 286 W HN 0.111 nan 8.180 nan 0.000 0.556 287 Q N 0.950 120.734 119.800 -0.027 0.000 2.170 287 Q HA -0.173 4.169 4.340 0.004 0.000 0.203 287 Q C 2.393 178.228 176.000 -0.275 0.000 0.976 287 Q CA 1.442 57.134 55.803 -0.185 0.000 0.858 287 Q CB -0.969 27.747 28.738 -0.038 0.000 0.907 287 Q HN 0.481 nan 8.270 nan 0.000 0.433 288 L N -0.153 120.961 121.223 -0.182 0.000 2.043 288 L HA -0.217 4.126 4.340 0.004 0.000 0.212 288 L C 2.310 178.960 176.870 -0.367 0.000 1.075 288 L CA 1.155 55.873 54.840 -0.202 0.000 0.752 288 L CB -0.497 41.514 42.059 -0.080 0.000 0.891 288 L HN 0.182 nan 8.230 nan 0.000 0.432 289 I N -0.542 119.747 120.570 -0.468 0.000 2.235 289 I HA -0.169 4.004 4.170 0.004 0.000 0.241 289 I C 2.831 178.374 176.117 -0.956 0.000 1.085 289 I CA 0.919 61.812 61.300 -0.680 0.000 1.378 289 I CB -0.479 37.085 38.000 -0.727 0.000 1.076 289 I HN 0.130 nan 8.210 nan 0.000 0.415 290 A N 1.261 123.402 122.820 -1.132 0.000 1.917 290 A HA -0.304 4.019 4.320 0.004 0.000 0.219 290 A C 2.330 179.593 177.584 -0.535 0.000 1.182 290 A CA 2.372 53.926 52.037 -0.805 0.000 0.633 290 A CB -0.700 17.929 19.000 -0.619 0.000 0.819 290 A HN 0.379 nan 8.150 nan 0.000 0.448 291 R N -0.032 120.180 120.500 -0.481 0.000 2.117 291 R HA -0.107 4.235 4.340 0.004 0.000 0.243 291 R C 1.956 177.972 176.300 -0.473 0.000 1.143 291 R CA 2.107 57.976 56.100 -0.385 0.000 0.968 291 R CB -0.396 29.715 30.300 -0.315 0.000 0.863 291 R HN 0.532 nan 8.270 nan 0.000 0.444 292 R N -0.413 119.645 120.500 -0.737 0.000 2.280 292 R HA 0.233 4.575 4.340 0.004 0.000 0.195 292 R C 2.065 177.849 176.300 -0.861 0.000 0.935 292 R CA 0.491 56.019 56.100 -0.954 0.000 1.033 292 R CB -0.026 29.215 30.300 -1.766 0.000 0.964 292 R HN 0.254 nan 8.270 nan 0.000 0.489 293 I N 1.669 121.800 120.570 -0.731 0.000 2.194 293 I HA -0.236 3.936 4.170 0.004 0.000 0.246 293 I C -0.824 175.078 176.117 -0.358 0.000 1.093 293 I CA 1.509 62.456 61.300 -0.590 0.000 1.355 293 I CB -0.872 36.757 38.000 -0.617 0.000 1.046 293 I HN 0.039 nan 8.210 nan 0.000 0.413 294 P HA -0.119 nan 4.420 nan 0.000 0.228 294 P C 0.092 177.315 177.300 -0.130 0.000 1.151 294 P CA 0.986 63.982 63.100 -0.173 0.000 0.770 294 P CB -0.239 31.371 31.700 -0.149 0.000 0.786 295 D N -0.250 120.070 120.400 -0.134 0.000 2.339 295 D HA -0.013 4.629 4.640 0.004 0.000 0.241 295 D C 1.239 177.532 176.300 -0.012 0.000 1.183 295 D CA -0.166 53.796 54.000 -0.063 0.000 0.859 295 D CB 0.749 41.512 40.800 -0.060 0.000 1.067 295 D HN -0.244 nan 8.370 nan 0.000 0.484 296 V N 4.445 124.345 119.914 -0.023 0.000 2.469 296 V HA -0.259 3.863 4.120 0.004 0.000 0.251 296 V C 1.877 177.961 176.094 -0.017 0.000 1.064 296 V CA 1.988 64.277 62.300 -0.020 0.000 1.066 296 V CB -0.232 31.580 31.823 -0.018 0.000 0.667 296 V HN 0.627 nan 8.190 nan 0.000 0.461 297 Q N -1.168 118.633 119.800 0.002 0.000 2.119 297 Q HA -0.189 4.154 4.340 0.004 0.000 0.201 297 Q C 2.088 178.082 176.000 -0.009 0.000 0.972 297 Q CA 2.038 57.841 55.803 0.000 0.000 0.847 297 Q CB -0.266 28.487 28.738 0.025 0.000 0.903 297 Q HN 0.785 nan 8.270 nan 0.000 0.433 298 F N 1.774 121.655 119.950 -0.115 0.000 2.102 298 F HA -0.208 4.321 4.527 0.004 0.000 0.298 298 F C 2.173 177.891 175.800 -0.138 0.000 1.105 298 F CA 1.575 59.491 58.000 -0.139 0.000 1.239 298 F CB -0.137 38.749 39.000 -0.189 0.000 0.991 298 F HN -0.007 nan 8.300 nan 0.000 0.474 299 Q N 0.197 119.869 119.800 -0.213 0.000 2.096 299 Q HA -0.233 4.109 4.340 0.004 0.000 0.204 299 Q C 1.997 177.885 176.000 -0.186 0.000 0.982 299 Q CA 1.664 57.331 55.803 -0.225 0.000 0.850 299 Q CB -0.453 28.254 28.738 -0.051 0.000 0.901 299 Q HN 0.467 nan 8.270 nan 0.000 0.422 300 N N 0.483 119.077 118.700 -0.177 0.000 2.120 300 N HA -0.134 4.608 4.740 0.004 0.000 0.188 300 N C 1.680 176.951 175.510 -0.399 0.000 1.024 300 N CA 1.383 54.312 53.050 -0.202 0.000 0.852 300 N CB -0.330 38.079 38.487 -0.130 0.000 1.003 300 N HN 0.237 nan 8.380 nan 0.000 0.424 301 A N 0.573 123.077 122.820 -0.528 0.000 1.877 301 A HA -0.128 4.194 4.320 0.004 0.000 0.216 301 A C 2.182 179.121 177.584 -1.075 0.000 1.186 301 A CA 1.004 52.423 52.037 -1.031 0.000 0.620 301 A CB -1.059 17.444 19.000 -0.828 0.000 0.822 301 A HN 0.289 nan 8.150 nan 0.000 0.443 302 F N 0.419 119.815 119.950 -0.925 0.000 2.069 302 F HA -0.165 4.365 4.527 0.004 0.000 0.298 302 F C 2.000 177.485 175.800 -0.525 0.000 1.113 302 F CA 1.975 59.523 58.000 -0.753 0.000 1.214 302 F CB -0.155 38.320 39.000 -0.876 0.000 0.978 302 F HN 0.137 nan 8.300 nan 0.000 0.474 303 L N -0.894 120.246 121.223 -0.139 0.000 2.109 303 L HA -0.178 4.165 4.340 0.004 0.000 0.207 303 L C 2.297 179.013 176.870 -0.258 0.000 1.086 303 L CA 1.486 56.253 54.840 -0.121 0.000 0.760 303 L CB -1.059 40.976 42.059 -0.040 0.000 0.910 303 L HN 0.121 nan 8.230 nan 0.000 0.437 304 T N -1.261 113.060 114.554 -0.388 0.000 2.708 304 T HA -0.223 4.129 4.350 0.004 0.000 0.266 304 T C 2.162 176.613 174.700 -0.415 0.000 1.037 304 T CA 1.830 63.691 62.100 -0.399 0.000 1.146 304 T CB -0.187 68.376 68.868 -0.508 0.000 0.865 304 T HN 0.262 nan 8.240 nan 0.000 0.435 305 S N 0.661 115.939 115.700 -0.703 0.000 2.355 305 S HA -0.060 4.413 4.470 0.004 0.000 0.222 305 S C 2.002 176.424 174.600 -0.297 0.000 1.031 305 S CA 0.819 58.787 58.200 -0.387 0.000 0.993 305 S CB -0.489 62.414 63.200 -0.495 0.000 0.859 305 S HN 0.298 nan 8.310 nan 0.000 0.453 306 L N 1.631 122.580 121.223 -0.455 0.000 2.012 306 L HA -0.018 4.324 4.340 0.004 0.000 0.210 306 L C 2.414 179.071 176.870 -0.354 0.000 1.073 306 L CA 2.198 56.747 54.840 -0.485 0.000 0.748 306 L CB -1.150 40.621 42.059 -0.480 0.000 0.891 306 L HN 0.247 nan 8.230 nan 0.000 0.431 307 S N -1.027 114.573 115.700 -0.166 0.000 2.368 307 S HA -0.235 4.238 4.470 0.004 0.000 0.225 307 S C 1.833 176.466 174.600 0.055 0.000 1.030 307 S CA 1.331 59.532 58.200 0.002 0.000 0.999 307 S CB -0.287 62.919 63.200 0.011 0.000 0.844 307 S HN 0.591 nan 8.310 nan 0.000 0.459 308 Q N 1.175 120.996 119.800 0.034 0.000 2.079 308 Q HA -0.162 4.180 4.340 0.004 0.000 0.200 308 Q C 1.844 177.901 176.000 0.095 0.000 0.974 308 Q CA 2.006 57.866 55.803 0.094 0.000 0.840 308 Q CB -0.592 28.235 28.738 0.148 0.000 0.898 308 Q HN 0.717 nan 8.270 nan 0.000 0.430 309 H N -0.725 118.316 119.070 -0.049 0.000 2.319 309 H HA -0.140 4.419 4.556 0.004 0.000 0.299 309 H C 1.262 176.656 175.328 0.110 0.000 1.092 309 H CA 2.191 58.209 56.048 -0.050 0.000 1.302 309 H CB -0.393 29.247 29.762 -0.204 0.000 1.373 309 H HN 0.311 nan 8.280 nan 0.000 0.497 310 F N 0.806 120.750 119.950 -0.009 0.000 2.126 310 F HA -0.086 4.443 4.527 0.004 0.000 0.299 310 F C 2.653 178.410 175.800 -0.072 0.000 1.096 310 F CA 1.328 59.288 58.000 -0.066 0.000 1.255 310 F CB -0.680 38.328 39.000 0.013 0.000 0.997 310 F HN 0.173 nan 8.300 nan 0.000 0.479 311 R N 0.066 120.669 120.500 0.173 0.000 2.073 311 R HA -0.123 4.220 4.340 0.004 0.000 0.234 311 R C 2.266 178.616 176.300 0.084 0.000 1.134 311 R CA 1.903 58.069 56.100 0.109 0.000 0.952 311 R CB -0.833 29.529 30.300 0.102 0.000 0.850 311 R HN 0.343 nan 8.270 nan 0.000 0.433 312 V N -1.078 118.886 119.914 0.083 0.000 2.515 312 V HA -0.160 3.962 4.120 0.004 0.000 0.250 312 V C 2.031 178.227 176.094 0.170 0.000 1.058 312 V CA 1.917 64.290 62.300 0.121 0.000 1.064 312 V CB -0.552 31.345 31.823 0.123 0.000 0.675 312 V HN 0.308 nan 8.190 nan 0.000 0.461 313 E N 0.884 121.125 120.200 0.068 0.000 2.072 313 E HA -0.271 4.082 4.350 0.004 0.000 0.191 313 E C 2.505 178.944 176.600 -0.269 0.000 0.985 313 E CA 1.442 57.775 56.400 -0.112 0.000 0.801 313 E CB -0.206 29.310 29.700 -0.306 0.000 0.750 313 E HN 0.639 nan 8.360 nan 0.000 0.452 314 R N 0.172 120.593 120.500 -0.131 0.000 2.073 314 R HA -0.132 4.210 4.340 0.004 0.000 0.234 314 R C 2.237 178.566 176.300 0.047 0.000 1.134 314 R CA 1.318 57.379 56.100 -0.065 0.000 0.952 314 R CB -0.332 29.970 30.300 0.005 0.000 0.850 314 R HN 0.201 nan 8.270 nan 0.000 0.433 315 A N 0.337 123.203 122.820 0.076 0.000 1.933 315 A HA -0.221 4.101 4.320 0.004 0.000 0.218 315 A C 2.012 179.689 177.584 0.156 0.000 1.175 315 A CA 1.325 53.426 52.037 0.107 0.000 0.628 315 A CB -0.852 18.202 19.000 0.090 0.000 0.814 315 A HN 0.608 nan 8.150 nan 0.000 0.444 316 Y N -0.581 119.712 120.300 -0.012 0.000 2.133 316 Y HA -0.201 4.351 4.550 0.004 0.000 0.287 316 Y C 2.166 178.086 175.900 0.033 0.000 1.134 316 Y CA 1.322 59.402 58.100 -0.034 0.000 1.133 316 Y CB -0.994 37.404 38.460 -0.104 0.000 0.987 316 Y HN 0.382 nan 8.280 nan 0.000 0.502 317 Y N 1.084 121.176 120.300 -0.345 0.000 2.165 317 Y HA -0.218 4.334 4.550 0.004 0.000 0.286 317 Y C 2.401 178.202 175.900 -0.164 0.000 1.155 317 Y CA 1.304 59.081 58.100 -0.539 0.000 1.164 317 Y CB -1.158 36.746 38.460 -0.927 0.000 0.978 317 Y HN 0.194 nan 8.280 nan 0.000 0.513 318 D N -0.407 120.137 120.400 0.241 0.000 2.123 318 D HA -0.174 4.468 4.640 0.004 0.000 0.196 318 D C 2.306 178.731 176.300 0.209 0.000 0.992 318 D CA 1.556 55.757 54.000 0.335 0.000 0.833 318 D CB -0.515 40.433 40.800 0.246 0.000 0.954 318 D HN 0.302 nan 8.370 nan 0.000 0.455 319 A N 0.525 123.412 122.820 0.112 0.000 1.898 319 A HA -0.115 4.207 4.320 0.004 0.000 0.216 319 A C 2.394 179.959 177.584 -0.032 0.000 1.181 319 A CA 0.843 52.903 52.037 0.039 0.000 0.620 319 A CB -0.650 18.378 19.000 0.047 0.000 0.819 319 A HN 0.197 nan 8.150 nan 0.000 0.442 320 I N -1.817 118.691 120.570 -0.103 0.000 2.179 320 I HA -0.293 3.880 4.170 0.004 0.000 0.242 320 I C 2.528 178.663 176.117 0.031 0.000 1.088 320 I CA 1.536 62.725 61.300 -0.184 0.000 1.357 320 I CB -0.431 37.347 38.000 -0.370 0.000 1.051 320 I HN 0.726 nan 8.210 nan 0.000 0.409 321 W N 2.533 123.773 121.300 -0.100 0.000 2.318 321 W HA -0.260 4.402 4.660 0.004 0.000 0.313 321 W C 2.297 178.755 176.519 -0.101 0.000 1.221 321 W CA 1.639 58.937 57.345 -0.078 0.000 1.266 321 W CB -0.085 29.391 29.460 0.027 0.000 1.150 321 W HN 0.186 nan 8.180 nan 0.000 0.496 322 E N 0.358 120.453 120.200 -0.176 0.000 2.058 322 E HA -0.252 4.101 4.350 0.004 0.000 0.194 322 E C 1.233 177.681 176.600 -0.252 0.000 0.997 322 E CA 1.226 57.453 56.400 -0.289 0.000 0.801 322 E CB -0.442 29.182 29.700 -0.127 0.000 0.746 322 E HN 0.385 nan 8.360 nan 0.000 0.450 326 S N 0.365 115.924 115.700 -0.235 0.000 2.461 326 S HA 0.069 4.542 4.470 0.004 0.000 0.228 326 S C 1.087 175.631 174.600 -0.093 0.000 1.005 326 S CA 0.412 58.526 58.200 -0.143 0.000 0.942 326 S CB -0.363 62.767 63.200 -0.117 0.000 0.776 326 S HN 0.270 nan 8.310 nan 0.000 0.514 327 V N 0.000 119.863 119.914 -0.085 0.000 2.409 327 V HA 0.000 4.122 4.120 0.004 0.000 0.244 327 V CA 0.000 62.274 62.300 -0.043 0.000 1.235 327 V CB 0.000 31.812 31.823 -0.017 0.000 1.184 327 V HN 0.000 nan 8.190 nan 0.000 0.556