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 1r4w_1_D DATA FIRST_RESID 2 DATA SEQUENCE GPAPRVLELF YDVLSPYSWL GFEVLCRYQH LWNIKLKLRP ALLAGIMKDS DATA SEQUENCE GNQPPAMVPH KGQYILKEIP LLKQLFQVPM SVPKDFFGEH VKKGTVNAMR DATA SEQUENCE FLTAVSMEQP EMLEKVSREL WMRIWSRDED ITESQNILSA AEKAGMATAQ DATA SEQUENCE AQHLLNKIST ELVKSKLRET TGAACKYGAF GLPTTVAHVD GKTYMLFGSD DATA SEQUENCE RMELLAYLLG EKWMGPVPPT L 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.949 3.960 -0.018 0.000 0.244 2 G C 0.000 174.905 174.900 0.008 0.000 0.946 2 G CA 0.000 45.104 45.100 0.007 0.000 0.502 3 P HA 0.551 nan 4.420 nan 0.000 0.269 3 P C 0.157 177.465 177.300 0.014 0.000 1.217 3 P CA 0.296 63.401 63.100 0.008 0.000 0.783 3 P CB 0.378 32.081 31.700 0.005 0.000 0.898 4 A N 3.007 125.837 122.820 0.016 0.000 2.445 4 A HA 0.386 4.696 4.320 -0.018 0.000 0.242 4 A C -1.896 175.703 177.584 0.026 0.000 1.075 4 A CA -1.024 51.025 52.037 0.020 0.000 0.777 4 A CB -1.080 17.931 19.000 0.018 0.000 1.013 4 A HN 0.506 nan 8.150 nan 0.000 0.493 5 P HA 0.203 nan 4.420 nan 0.000 0.269 5 P C -0.718 176.611 177.300 0.048 0.000 1.209 5 P CA -0.126 62.999 63.100 0.042 0.000 0.776 5 P CB 0.456 32.183 31.700 0.045 0.000 0.876 6 R N 1.343 121.877 120.500 0.058 0.000 2.340 6 R HA 0.315 4.644 4.340 -0.018 0.000 0.300 6 R C -0.272 176.088 176.300 0.100 0.000 1.069 6 R CA -0.593 55.553 56.100 0.077 0.000 0.984 6 R CB -0.061 30.279 30.300 0.066 0.000 1.003 6 R HN 0.241 nan 8.270 nan 0.000 0.459 7 V N 4.859 124.849 119.914 0.127 0.000 2.530 7 V HA 0.174 4.283 4.120 -0.018 0.000 0.282 7 V C -0.254 175.975 176.094 0.225 0.000 1.048 7 V CA -0.314 62.068 62.300 0.137 0.000 0.997 7 V CB 0.939 32.797 31.823 0.059 0.000 0.987 7 V HN 0.384 nan 8.190 nan 0.000 0.477 8 L N 5.243 126.558 121.223 0.154 0.000 2.343 8 L HA 0.471 4.800 4.340 -0.018 0.000 0.278 8 L C 0.056 176.987 176.870 0.102 0.000 0.996 8 L CA -0.069 54.851 54.840 0.133 0.000 0.831 8 L CB 1.679 43.806 42.059 0.112 0.000 1.232 8 L HN 0.632 nan 8.230 nan 0.000 0.413 9 E N 3.698 123.960 120.200 0.104 0.000 2.081 9 E HA 0.318 4.657 4.350 -0.018 0.000 0.281 9 E C -1.022 175.555 176.600 -0.038 0.000 0.986 9 E CA -0.728 55.674 56.400 0.003 0.000 0.796 9 E CB 1.681 31.411 29.700 0.050 0.000 1.085 9 E HN 0.269 nan 8.360 nan 0.000 0.398 10 L N 4.739 125.938 121.223 -0.040 0.000 2.257 10 L HA 0.389 4.719 4.340 -0.018 0.000 0.290 10 L C -1.423 175.500 176.870 0.087 0.000 1.044 10 L CA -0.137 54.758 54.840 0.092 0.000 0.810 10 L CB 0.112 42.262 42.059 0.151 0.000 1.193 10 L HN 0.308 nan 8.230 nan 0.000 0.425 11 F N 6.566 126.694 119.950 0.298 0.000 2.410 11 F HA 0.561 5.077 4.527 -0.018 0.000 0.349 11 F C -0.195 175.839 175.800 0.389 0.000 1.117 11 F CA -0.003 58.168 58.000 0.285 0.000 1.104 11 F CB 0.856 39.965 39.000 0.180 0.000 1.122 11 F HN 0.550 nan 8.300 nan 0.000 0.483 12 Y N 0.037 120.515 120.300 0.296 0.000 2.670 12 Y HA 0.693 5.233 4.550 -0.016 0.000 0.334 12 Y C -2.083 173.925 175.900 0.180 0.000 1.185 12 Y CA -1.606 56.663 58.100 0.282 0.000 1.053 12 Y CB 1.515 40.201 38.460 0.377 0.000 1.298 12 Y HN 0.428 nan 8.280 nan 0.000 0.459 13 D N 0.654 121.242 120.400 0.314 0.000 2.964 13 D HA 0.256 4.885 4.640 -0.018 0.000 0.234 13 D C 0.535 176.902 176.300 0.112 0.000 1.223 13 D CA -0.462 53.580 54.000 0.070 0.000 0.889 13 D CB 2.808 43.672 40.800 0.107 0.000 1.609 13 D HN 0.817 nan 8.370 nan 0.000 0.523 14 V N 2.467 122.202 119.914 -0.297 0.000 3.026 14 V HA -0.103 4.006 4.120 -0.018 0.000 0.265 14 V C 2.134 178.217 176.094 -0.017 0.000 1.121 14 V CA 0.839 62.684 62.300 -0.758 0.000 1.142 14 V CB -0.769 30.442 31.823 -1.020 0.000 0.730 14 V HN 0.509 nan 8.190 nan 0.000 0.503 15 L N 1.446 122.751 121.223 0.138 0.000 2.131 15 L HA 0.087 4.417 4.340 -0.018 0.000 0.210 15 L C 1.712 178.951 176.870 0.615 0.000 1.092 15 L CA 1.760 56.805 54.840 0.343 0.000 0.759 15 L CB -0.593 41.595 42.059 0.215 0.000 0.903 15 L HN 0.482 nan 8.230 nan 0.000 0.435 16 S N 0.526 116.500 115.700 0.456 0.000 2.455 16 S HA 0.193 4.652 4.470 -0.018 0.000 0.278 16 S C -1.377 173.192 174.600 -0.052 0.000 1.216 16 S CA -1.181 57.202 58.200 0.306 0.000 1.055 16 S CB 0.456 63.853 63.200 0.329 0.000 0.939 16 S HN 0.198 nan 8.310 nan 0.000 0.494 17 P HA -0.097 nan 4.420 nan 0.000 0.216 17 P C 0.714 177.543 177.300 -0.785 0.000 1.153 17 P CA 1.229 63.541 63.100 -1.313 0.000 0.844 17 P CB -0.106 30.304 31.700 -2.150 0.000 0.787 18 Y N 0.739 120.775 120.300 -0.440 0.000 2.274 18 Y HA -0.103 4.436 4.550 -0.017 0.000 0.290 18 Y C 2.830 178.573 175.900 -0.261 0.000 1.145 18 Y CA 1.478 59.361 58.100 -0.361 0.000 1.203 18 Y CB -1.314 36.983 38.460 -0.271 0.000 0.984 18 Y HN -0.040 nan 8.280 nan 0.000 0.533 19 S N -1.215 114.508 115.700 0.039 0.000 2.419 19 S HA -0.194 4.265 4.470 -0.018 0.000 0.233 19 S C 1.589 176.130 174.600 -0.099 0.000 1.016 19 S CA 1.051 59.344 58.200 0.154 0.000 0.974 19 S CB -0.442 63.046 63.200 0.480 0.000 0.786 19 S HN 0.650 nan 8.310 nan 0.000 0.492 20 W N 2.331 123.123 121.300 -0.846 0.000 2.418 20 W HA 0.122 4.770 4.660 -0.019 0.000 0.292 20 W C 1.513 177.610 176.519 -0.703 0.000 1.213 20 W CA 0.425 56.817 57.345 -1.588 0.000 1.283 20 W CB -0.832 27.464 29.460 -1.940 0.000 1.119 20 W HN 0.229 nan 8.180 nan 0.000 0.542 21 L N -0.003 120.928 121.223 -0.487 0.000 2.027 21 L HA -0.072 4.257 4.340 -0.018 0.000 0.206 21 L C 2.644 179.480 176.870 -0.056 0.000 1.074 21 L CA 1.614 56.159 54.840 -0.491 0.000 0.745 21 L CB -1.570 39.911 42.059 -0.964 0.000 0.898 21 L HN 0.061 nan 8.230 nan 0.000 0.433 22 G N -0.370 108.426 108.800 -0.007 0.000 2.408 22 G HA2 -0.314 3.635 3.960 -0.018 0.000 0.217 22 G HA3 -0.314 3.635 3.960 -0.018 0.000 0.217 22 G C 1.508 176.495 174.900 0.145 0.000 1.150 22 G CA 0.510 45.682 45.100 0.120 0.000 0.776 22 G HN 0.313 nan 8.290 nan 0.000 0.542 23 F N 1.709 121.624 119.950 -0.059 0.000 2.102 23 F HA -0.057 4.457 4.527 -0.021 0.000 0.298 23 F C 2.605 178.399 175.800 -0.010 0.000 1.105 23 F CA 1.919 59.885 58.000 -0.056 0.000 1.239 23 F CB 0.087 38.998 39.000 -0.148 0.000 0.991 23 F HN 0.081 nan 8.300 nan 0.000 0.474 24 E N 0.303 120.616 120.200 0.189 0.000 2.106 24 E HA -0.134 4.205 4.350 -0.018 0.000 0.192 24 E C 2.568 179.151 176.600 -0.027 0.000 0.984 24 E CA 1.295 57.720 56.400 0.041 0.000 0.806 24 E CB -0.841 28.888 29.700 0.047 0.000 0.750 24 E HN 0.379 nan 8.360 nan 0.000 0.458 25 V N 1.810 121.771 119.914 0.078 0.000 2.255 25 V HA -0.255 3.854 4.120 -0.018 0.000 0.247 25 V C 2.586 178.724 176.094 0.074 0.000 1.051 25 V CA 1.529 63.898 62.300 0.114 0.000 1.018 25 V CB -0.576 31.394 31.823 0.244 0.000 0.641 25 V HN 0.204 nan 8.190 nan 0.000 0.445 26 L N -0.969 120.261 121.223 0.012 0.000 2.083 26 L HA -0.238 4.091 4.340 -0.018 0.000 0.209 26 L C 2.634 179.415 176.870 -0.148 0.000 1.083 26 L CA 1.545 56.359 54.840 -0.043 0.000 0.752 26 L CB -0.691 41.346 42.059 -0.038 0.000 0.899 26 L HN 0.419 nan 8.230 nan 0.000 0.433 27 C N -0.278 118.861 119.300 -0.268 0.000 2.429 27 C HA -0.149 4.300 4.460 -0.018 0.000 0.277 27 C C 2.889 177.769 174.990 -0.183 0.000 1.262 27 C CA 0.729 59.563 59.018 -0.306 0.000 1.733 27 C CB -0.929 26.551 27.740 -0.433 0.000 2.010 27 C HN 0.431 nan 8.230 nan 0.000 0.483 28 R N -1.292 119.118 120.500 -0.149 0.000 2.189 28 R HA -0.069 4.260 4.340 -0.018 0.000 0.223 28 R C 1.449 177.574 176.300 -0.292 0.000 1.092 28 R CA 1.223 57.220 56.100 -0.170 0.000 0.989 28 R CB -0.209 29.916 30.300 -0.292 0.000 0.876 28 R HN 0.606 nan 8.270 nan 0.000 0.457 29 Y N 1.015 121.102 120.300 -0.355 0.000 2.466 29 Y HA -0.004 4.539 4.550 -0.013 0.000 0.272 29 Y C 1.913 177.587 175.900 -0.375 0.000 1.169 29 Y CA 0.211 57.986 58.100 -0.542 0.000 1.285 29 Y CB 0.271 38.085 38.460 -1.077 0.000 1.078 29 Y HN 0.129 nan 8.280 nan 0.000 0.523 30 Q N -0.907 118.731 119.800 -0.271 0.000 2.364 30 Q HA -0.163 4.166 4.340 -0.018 0.000 0.207 30 Q C 0.673 176.495 176.000 -0.297 0.000 0.970 30 Q CA 1.478 57.100 55.803 -0.302 0.000 0.888 30 Q CB -0.370 28.112 28.738 -0.426 0.000 0.951 30 Q HN 0.562 nan 8.270 nan 0.000 0.469 31 H N -0.337 118.703 119.070 -0.050 0.000 2.553 31 H HA 0.213 4.760 4.556 -0.015 0.000 0.265 31 H C 1.377 176.689 175.328 -0.026 0.000 0.964 31 H CA 0.485 56.506 56.048 -0.046 0.000 1.156 31 H CB 0.602 30.308 29.762 -0.093 0.000 1.411 31 H HN 0.261 nan 8.280 nan 0.000 0.558 32 L N -1.450 119.811 121.223 0.063 0.000 2.685 32 L HA 0.179 4.509 4.340 -0.018 0.000 0.235 32 L C 0.165 177.250 176.870 0.359 0.000 1.070 32 L CA -0.035 54.874 54.840 0.115 0.000 0.888 32 L CB 0.454 42.495 42.059 -0.030 0.000 1.203 32 L HN 0.026 nan 8.230 nan 0.000 0.499 33 W N 0.214 121.594 121.300 0.132 0.000 2.578 33 W HA 0.339 4.992 4.660 -0.013 0.000 0.353 33 W C 0.388 176.934 176.519 0.045 0.000 1.088 33 W CA -1.540 55.860 57.345 0.091 0.000 1.235 33 W CB 0.320 29.834 29.460 0.090 0.000 1.362 33 W HN -0.176 nan 8.180 nan 0.000 0.592 34 N N 2.740 121.574 118.700 0.222 0.000 3.178 34 N HA 0.142 4.871 4.740 -0.018 0.000 0.300 34 N C -0.659 174.919 175.510 0.113 0.000 1.242 34 N CA 0.133 53.256 53.050 0.121 0.000 1.192 34 N CB -0.913 37.609 38.487 0.059 0.000 1.463 34 N HN 0.348 nan 8.380 nan 0.000 0.539 35 I N -2.299 118.359 120.570 0.147 0.000 3.170 35 I HA 0.694 4.853 4.170 -0.018 0.000 0.312 35 I C -0.484 175.680 176.117 0.078 0.000 1.085 35 I CA -1.390 59.986 61.300 0.126 0.000 0.999 35 I CB 1.834 39.950 38.000 0.193 0.000 1.233 35 I HN -0.143 nan 8.210 nan 0.000 0.467 36 K N 2.960 123.401 120.400 0.067 0.000 2.579 36 K HA 0.517 4.826 4.320 -0.018 0.000 0.250 36 K C -1.933 174.689 176.600 0.036 0.000 0.952 36 K CA -0.498 55.811 56.287 0.037 0.000 0.857 36 K CB 1.464 33.984 32.500 0.032 0.000 1.123 36 K HN 0.710 nan 8.250 nan 0.000 0.433 37 L N 4.078 125.306 121.223 0.008 0.000 2.265 37 L HA 0.475 4.804 4.340 -0.018 0.000 0.288 37 L C -0.967 175.905 176.870 0.004 0.000 1.058 37 L CA 0.382 55.223 54.840 0.002 0.000 0.809 37 L CB 0.470 42.502 42.059 -0.046 0.000 1.179 37 L HN 0.625 nan 8.230 nan 0.000 0.429 38 K N 6.456 126.865 120.400 0.015 0.000 2.425 38 K HA 0.436 4.745 4.320 -0.018 0.000 0.259 38 K C -1.114 175.495 176.600 0.016 0.000 0.978 38 K CA -0.527 55.767 56.287 0.012 0.000 0.883 38 K CB 1.214 33.715 32.500 0.003 0.000 1.110 38 K HN 0.578 nan 8.250 nan 0.000 0.436 39 L N 4.024 125.292 121.223 0.075 0.000 2.360 39 L HA 0.244 4.574 4.340 -0.018 0.000 0.276 39 L C 0.414 177.386 176.870 0.171 0.000 1.121 39 L CA -0.232 54.735 54.840 0.212 0.000 0.845 39 L CB 0.222 42.478 42.059 0.328 0.000 1.143 39 L HN 0.317 nan 8.230 nan 0.000 0.452 40 R N 3.671 124.238 120.500 0.112 0.000 2.363 40 R HA 0.337 4.667 4.340 -0.018 0.000 0.297 40 R C -2.566 173.633 176.300 -0.170 0.000 1.208 40 R CA -2.327 53.694 56.100 -0.131 0.000 1.121 40 R CB 0.883 30.795 30.300 -0.647 0.000 1.124 40 R HN 0.251 nan 8.270 nan 0.000 0.561 41 P HA 0.049 nan 4.420 nan 0.000 0.263 41 P C -0.723 176.427 177.300 -0.249 0.000 1.195 41 P CA 0.305 63.036 63.100 -0.614 0.000 0.762 41 P CB 0.856 32.317 31.700 -0.399 0.000 0.799 42 A N 3.876 126.573 122.820 -0.204 0.000 2.527 42 A HA 0.673 4.982 4.320 -0.018 0.000 0.293 42 A C -1.364 176.209 177.584 -0.017 0.000 1.117 42 A CA -0.833 51.211 52.037 0.011 0.000 0.723 42 A CB 1.199 20.323 19.000 0.205 0.000 1.313 42 A HN 0.495 nan 8.150 nan 0.000 0.411 43 L N 2.101 123.337 121.223 0.021 0.000 2.272 43 L HA 0.232 4.561 4.340 -0.018 0.000 0.289 43 L C 0.965 177.870 176.870 0.058 0.000 1.032 43 L CA -0.622 54.232 54.840 0.023 0.000 0.810 43 L CB 1.520 43.589 42.059 0.017 0.000 1.205 43 L HN 0.954 nan 8.230 nan 0.000 0.422 44 L N 5.143 126.414 121.223 0.080 0.000 2.012 44 L HA -0.153 4.176 4.340 -0.018 0.000 0.210 44 L C 2.402 179.331 176.870 0.099 0.000 1.073 44 L CA 2.489 57.398 54.840 0.115 0.000 0.748 44 L CB -0.486 41.664 42.059 0.153 0.000 0.891 44 L HN 0.769 nan 8.230 nan 0.000 0.431 45 A N -0.532 122.336 122.820 0.081 0.000 1.917 45 A HA -0.155 4.154 4.320 -0.018 0.000 0.219 45 A C 2.326 179.945 177.584 0.058 0.000 1.182 45 A CA 1.793 53.872 52.037 0.070 0.000 0.633 45 A CB -1.622 17.408 19.000 0.050 0.000 0.819 45 A HN 0.555 nan 8.150 nan 0.000 0.448 46 G N -0.677 108.152 108.800 0.048 0.000 2.448 46 G HA2 -0.054 3.895 3.960 -0.018 0.000 0.218 46 G HA3 -0.054 3.895 3.960 -0.018 0.000 0.218 46 G C 1.457 176.381 174.900 0.040 0.000 1.135 46 G CA 0.976 46.099 45.100 0.038 0.000 0.784 46 G HN 0.492 nan 8.290 nan 0.000 0.543 47 I N -0.224 120.377 120.570 0.051 0.000 2.400 47 I HA 0.005 4.164 4.170 -0.018 0.000 0.248 47 I C 2.785 178.942 176.117 0.066 0.000 1.109 47 I CA 0.610 61.939 61.300 0.048 0.000 1.425 47 I CB -0.180 37.850 38.000 0.050 0.000 1.094 47 I HN 0.143 nan 8.210 nan 0.000 0.425 48 M N 0.565 120.216 119.600 0.086 0.000 2.159 48 M HA -0.198 4.271 4.480 -0.018 0.000 0.263 48 M C 2.252 178.598 176.300 0.077 0.000 1.063 48 M CA 1.798 57.157 55.300 0.099 0.000 1.110 48 M CB -0.158 32.515 32.600 0.122 0.000 1.374 48 M HN 0.095 nan 8.290 nan 0.000 0.411 49 K N 0.005 120.442 120.400 0.062 0.000 2.002 49 K HA -0.229 4.080 4.320 -0.018 0.000 0.209 49 K C 1.529 178.152 176.600 0.039 0.000 1.048 49 K CA 1.944 58.260 56.287 0.048 0.000 0.930 49 K CB -0.449 32.075 32.500 0.040 0.000 0.714 49 K HN 0.270 nan 8.250 nan 0.000 0.438 50 D N 0.213 120.635 120.400 0.036 0.000 2.265 50 D HA -0.088 4.542 4.640 -0.018 0.000 0.208 50 D C 0.300 176.620 176.300 0.033 0.000 0.977 50 D CA 0.883 54.900 54.000 0.027 0.000 0.871 50 D CB 0.206 41.018 40.800 0.020 0.000 0.925 50 D HN -0.027 nan 8.370 nan 0.000 0.485 51 S N -0.803 114.927 115.700 0.050 0.000 2.661 51 S HA 0.483 4.943 4.470 -0.018 0.000 0.245 51 S C 0.059 174.687 174.600 0.047 0.000 1.117 51 S CA -0.091 58.142 58.200 0.057 0.000 1.091 51 S CB 1.039 64.302 63.200 0.104 0.000 0.887 51 S HN 0.443 nan 8.310 nan 0.000 0.491 52 G N 3.229 112.050 108.800 0.036 0.000 2.738 52 G HA2 -0.234 3.715 3.960 -0.018 0.000 0.262 52 G HA3 -0.234 3.715 3.960 -0.018 0.000 0.262 52 G C 0.302 175.231 174.900 0.047 0.000 1.032 52 G CA -0.097 45.020 45.100 0.029 0.000 1.278 52 G HN 0.695 nan 8.290 nan 0.000 0.537 53 N N 0.061 118.792 118.700 0.051 0.000 2.443 53 N HA -0.085 4.645 4.740 -0.018 0.000 0.184 53 N C 1.151 176.702 175.510 0.068 0.000 1.037 53 N CA 0.717 53.807 53.050 0.067 0.000 0.896 53 N CB 0.082 38.605 38.487 0.060 0.000 0.959 53 N HN 0.599 nan 8.380 nan 0.000 0.442 54 Q N 0.964 120.793 119.800 0.048 0.000 2.616 54 Q HA 0.027 4.357 4.340 -0.018 0.000 0.269 54 Q C -1.929 174.102 176.000 0.052 0.000 1.148 54 Q CA -1.125 54.702 55.803 0.041 0.000 1.003 54 Q CB -0.830 27.922 28.738 0.023 0.000 1.322 54 Q HN 0.168 nan 8.270 nan 0.000 0.518 55 P HA -0.175 nan 4.420 nan 0.000 0.035 55 P C -1.891 175.458 177.300 0.081 0.000 0.507 55 P CA 0.246 63.376 63.100 0.050 0.000 1.047 55 P CB -0.465 31.253 31.700 0.031 0.000 1.842 56 P HA -0.059 nan 4.420 nan 0.000 0.217 56 P C 0.674 178.097 177.300 0.205 0.000 1.151 56 P CA 1.755 64.963 63.100 0.179 0.000 0.828 56 P CB 0.359 32.200 31.700 0.234 0.000 0.788 57 A N -3.949 118.979 122.820 0.181 0.000 2.556 57 A HA 0.259 4.568 4.320 -0.018 0.000 0.208 57 A C 1.125 178.756 177.584 0.080 0.000 1.156 57 A CA -0.204 51.939 52.037 0.178 0.000 1.290 57 A CB -1.111 18.071 19.000 0.304 0.000 1.169 57 A HN -0.157 nan 8.150 nan 0.000 0.468 58 M N 0.442 120.066 119.600 0.040 0.000 2.151 58 M HA -0.136 4.333 4.480 -0.018 0.000 0.256 58 M C 0.974 177.279 176.300 0.008 0.000 1.072 58 M CA 1.818 57.114 55.300 -0.007 0.000 1.090 58 M CB -0.835 31.769 32.600 0.007 0.000 1.294 58 M HN 0.376 nan 8.290 nan 0.000 0.415 59 V N 2.012 121.951 119.914 0.042 0.000 2.839 59 V HA -0.181 3.928 4.120 -0.018 0.000 0.296 59 V C -1.170 174.973 176.094 0.081 0.000 1.239 59 V CA -0.178 62.160 62.300 0.064 0.000 1.349 59 V CB -0.737 31.131 31.823 0.075 0.000 0.852 59 V HN 0.383 nan 8.190 nan 0.000 0.504 60 P HA -0.119 nan 4.420 nan 0.000 0.212 60 P C 1.347 178.715 177.300 0.113 0.000 1.180 60 P CA 1.453 64.599 63.100 0.077 0.000 0.902 60 P CB 0.038 31.771 31.700 0.056 0.000 0.778 61 H N -0.053 119.050 119.070 0.055 0.000 2.400 61 H HA -0.151 4.394 4.556 -0.018 0.000 0.295 61 H C 2.295 177.695 175.328 0.119 0.000 1.118 61 H CA 2.226 58.318 56.048 0.073 0.000 1.256 61 H CB -0.454 29.334 29.762 0.043 0.000 1.365 61 H HN 0.157 nan 8.280 nan 0.000 0.502 62 K N -0.465 120.078 120.400 0.238 0.000 2.025 62 K HA -0.100 4.209 4.320 -0.018 0.000 0.207 62 K C 2.513 179.277 176.600 0.274 0.000 1.049 62 K CA 1.107 57.539 56.287 0.241 0.000 0.933 62 K CB -0.330 32.279 32.500 0.182 0.000 0.714 62 K HN 0.366 nan 8.250 nan 0.000 0.438 63 G N 0.757 109.680 108.800 0.204 0.000 2.491 63 G HA2 -0.323 3.626 3.960 -0.018 0.000 0.218 63 G HA3 -0.323 3.626 3.960 -0.018 0.000 0.218 63 G C 1.286 176.304 174.900 0.198 0.000 1.180 63 G CA 0.988 46.211 45.100 0.204 0.000 0.774 63 G HN 0.404 nan 8.290 nan 0.000 0.562 64 Q N -1.010 118.884 119.800 0.157 0.000 2.096 64 Q HA -0.184 4.145 4.340 -0.018 0.000 0.204 64 Q C 2.265 178.362 176.000 0.162 0.000 0.982 64 Q CA 1.537 57.417 55.803 0.129 0.000 0.850 64 Q CB -0.355 28.433 28.738 0.083 0.000 0.901 64 Q HN 0.623 nan 8.270 nan 0.000 0.422 65 Y N 1.582 121.947 120.300 0.108 0.000 2.070 65 Y HA -0.279 4.261 4.550 -0.017 0.000 0.280 65 Y C 1.998 177.972 175.900 0.124 0.000 1.148 65 Y CA 1.384 59.551 58.100 0.112 0.000 1.125 65 Y CB -0.293 38.239 38.460 0.121 0.000 0.975 65 Y HN 0.018 nan 8.280 nan 0.000 0.492 66 I N 0.499 121.141 120.570 0.121 0.000 2.145 66 I HA -0.354 3.805 4.170 -0.018 0.000 0.244 66 I C 2.467 178.572 176.117 -0.020 0.000 1.075 66 I CA 1.704 63.049 61.300 0.075 0.000 1.332 66 I CB -1.716 36.437 38.000 0.255 0.000 1.033 66 I HN 0.363 nan 8.210 nan 0.000 0.410 67 L N -0.071 121.182 121.223 0.050 0.000 2.201 67 L HA -0.148 4.181 4.340 -0.018 0.000 0.212 67 L C 2.421 179.278 176.870 -0.021 0.000 1.105 67 L CA 1.048 55.911 54.840 0.039 0.000 0.775 67 L CB -0.567 41.547 42.059 0.092 0.000 0.913 67 L HN 0.255 nan 8.230 nan 0.000 0.440 68 K N -0.003 120.361 120.400 -0.061 0.000 2.262 68 K HA -0.104 4.205 4.320 -0.018 0.000 0.200 68 K C 1.862 178.373 176.600 -0.148 0.000 1.049 68 K CA 0.558 56.800 56.287 -0.074 0.000 0.979 68 K CB 0.207 32.686 32.500 -0.035 0.000 0.773 68 K HN 0.319 nan 8.250 nan 0.000 0.474 69 E N 1.259 121.290 120.200 -0.283 0.000 2.158 69 E HA -0.116 4.223 4.350 -0.018 0.000 0.191 69 E C 1.866 178.342 176.600 -0.207 0.000 0.982 69 E CA 0.404 56.621 56.400 -0.305 0.000 0.823 69 E CB 0.234 29.612 29.700 -0.537 0.000 0.766 69 E HN 0.022 nan 8.360 nan 0.000 0.468 70 I N 1.625 122.066 120.570 -0.215 0.000 2.163 70 I HA -0.189 3.970 4.170 -0.018 0.000 0.243 70 I C -0.615 175.395 176.117 -0.178 0.000 1.085 70 I CA 1.220 62.368 61.300 -0.254 0.000 1.347 70 I CB -2.204 35.657 38.000 -0.230 0.000 1.044 70 I HN 0.158 nan 8.210 nan 0.000 0.408 71 P HA -0.072 nan 4.420 nan 0.000 0.225 71 P C 2.018 179.278 177.300 -0.065 0.000 1.148 71 P CA 1.135 64.193 63.100 -0.070 0.000 0.779 71 P CB 0.053 31.730 31.700 -0.039 0.000 0.780 72 L N -2.088 119.092 121.223 -0.071 0.000 2.200 72 L HA 0.023 4.352 4.340 -0.018 0.000 0.200 72 L C 2.327 179.181 176.870 -0.028 0.000 1.072 72 L CA 0.696 55.513 54.840 -0.038 0.000 0.787 72 L CB -1.002 41.041 42.059 -0.027 0.000 0.957 72 L HN -0.118 nan 8.230 nan 0.000 0.459 73 L N 0.910 122.095 121.223 -0.063 0.000 2.127 73 L HA -0.219 4.110 4.340 -0.018 0.000 0.211 73 L C 2.737 179.569 176.870 -0.064 0.000 1.089 73 L CA 1.546 56.360 54.840 -0.042 0.000 0.757 73 L CB -0.539 41.392 42.059 -0.212 0.000 0.899 73 L HN 0.371 nan 8.230 nan 0.000 0.434 74 K N -0.059 120.245 120.400 -0.159 0.000 2.097 74 K HA -0.215 4.094 4.320 -0.018 0.000 0.206 74 K C 1.894 178.449 176.600 -0.074 0.000 1.049 74 K CA 1.355 57.534 56.287 -0.179 0.000 0.933 74 K CB -0.264 32.123 32.500 -0.189 0.000 0.717 74 K HN 0.360 nan 8.250 nan 0.000 0.442 75 Q N 0.970 120.748 119.800 -0.037 0.000 2.016 75 Q HA -0.077 4.252 4.340 -0.018 0.000 0.200 75 Q C 2.307 178.311 176.000 0.007 0.000 0.978 75 Q CA 1.448 57.239 55.803 -0.019 0.000 0.833 75 Q CB -0.281 28.448 28.738 -0.015 0.000 0.895 75 Q HN 0.344 nan 8.270 nan 0.000 0.427 76 L N -0.037 121.218 121.223 0.053 0.000 1.978 76 L HA -0.242 4.087 4.340 -0.018 0.000 0.218 76 L C 2.059 178.944 176.870 0.025 0.000 1.075 76 L CA 1.746 56.622 54.840 0.059 0.000 0.767 76 L CB -0.209 41.951 42.059 0.167 0.000 0.890 76 L HN 0.234 nan 8.230 nan 0.000 0.434 77 F N -0.259 119.622 119.950 -0.115 0.000 2.558 77 F HA -0.003 4.512 4.527 -0.021 0.000 0.298 77 F C 1.175 176.864 175.800 -0.185 0.000 1.119 77 F CA 0.142 58.053 58.000 -0.149 0.000 1.451 77 F CB -0.197 38.681 39.000 -0.203 0.000 1.091 77 F HN 0.229 nan 8.300 nan 0.000 0.563 78 Q N 0.335 120.132 119.800 -0.005 0.000 2.457 78 Q HA -0.155 4.174 4.340 -0.018 0.000 0.333 78 Q C -1.286 174.629 176.000 -0.141 0.000 1.448 78 Q CA 0.047 55.806 55.803 -0.075 0.000 0.891 78 Q CB -1.780 26.911 28.738 -0.078 0.000 1.142 78 Q HN 0.110 nan 8.270 nan 0.000 0.375 79 V N 1.378 121.148 119.914 -0.241 0.000 2.525 79 V HA 0.279 4.388 4.120 -0.018 0.000 0.299 79 V C -1.664 174.190 176.094 -0.400 0.000 1.034 79 V CA -1.297 60.714 62.300 -0.481 0.000 0.863 79 V CB 1.869 33.161 31.823 -0.885 0.000 0.999 79 V HN 0.188 nan 8.190 nan 0.000 0.423 80 P HA 0.027 nan 4.420 nan 0.000 0.238 80 P C -0.061 177.247 177.300 0.014 0.000 1.649 80 P CA 0.212 63.278 63.100 -0.056 0.000 0.960 80 P CB -0.270 31.468 31.700 0.063 0.000 1.911 81 M N -1.691 117.855 119.600 -0.091 0.000 2.494 81 M HA 0.691 5.160 4.480 -0.018 0.000 0.300 81 M C -0.113 176.269 176.300 0.137 0.000 1.189 81 M CA -0.770 54.608 55.300 0.130 0.000 0.982 81 M CB 1.632 34.286 32.600 0.090 0.000 1.534 81 M HN -0.103 nan 8.290 nan 0.000 0.488 82 S N 0.491 116.336 115.700 0.242 0.000 2.562 82 S HA 0.419 4.878 4.470 -0.018 0.000 0.274 82 S C -1.145 173.505 174.600 0.083 0.000 1.160 82 S CA -0.778 57.501 58.200 0.133 0.000 0.933 82 S CB 1.622 64.866 63.200 0.073 0.000 1.100 82 S HN 0.624 nan 8.310 nan 0.000 0.468 83 V N 7.079 127.030 119.914 0.063 0.000 2.434 83 V HA 0.224 4.333 4.120 -0.018 0.000 0.281 83 V C -1.412 174.584 176.094 -0.165 0.000 1.005 83 V CA -0.783 61.470 62.300 -0.078 0.000 1.089 83 V CB -0.263 31.580 31.823 0.033 0.000 0.978 83 V HN 0.778 nan 8.190 nan 0.000 0.474 84 P HA -0.017 nan 4.420 nan 0.000 0.269 84 P C 0.847 178.143 177.300 -0.006 0.000 1.211 84 P CA -0.202 62.821 63.100 -0.128 0.000 0.781 84 P CB 0.985 32.642 31.700 -0.071 0.000 0.877 85 K N 0.605 121.013 120.400 0.013 0.000 2.015 85 K HA -0.210 4.099 4.320 -0.018 0.000 0.220 85 K C 0.524 177.155 176.600 0.052 0.000 1.055 85 K CA 1.788 58.087 56.287 0.020 0.000 0.951 85 K CB -0.159 32.340 32.500 -0.003 0.000 0.725 85 K HN 0.535 nan 8.250 nan 0.000 0.449 86 D N -1.164 119.268 120.400 0.053 0.000 2.549 86 D HA 0.053 4.682 4.640 -0.018 0.000 0.251 86 D C -0.676 175.711 176.300 0.145 0.000 1.153 86 D CA -0.496 53.566 54.000 0.103 0.000 0.861 86 D CB 1.093 41.921 40.800 0.047 0.000 1.207 86 D HN 0.112 nan 8.370 nan 0.000 0.543 87 F N 3.337 123.326 119.950 0.065 0.000 2.789 87 F HA 0.237 4.753 4.527 -0.017 0.000 0.300 87 F C 0.519 176.176 175.800 -0.238 0.000 1.132 87 F CA 0.213 58.171 58.000 -0.070 0.000 1.404 87 F CB 0.145 39.062 39.000 -0.138 0.000 1.114 87 F HN 0.271 nan 8.300 nan 0.000 0.584 88 F N -1.555 118.357 119.950 -0.062 0.000 2.637 88 F HA 0.333 4.850 4.527 -0.018 0.000 0.284 88 F C 2.419 178.160 175.800 -0.099 0.000 1.105 88 F CA 0.734 58.665 58.000 -0.115 0.000 1.356 88 F CB -0.658 38.350 39.000 0.013 0.000 1.096 88 F HN -0.150 nan 8.300 nan 0.000 0.616 89 G N -0.790 108.068 108.800 0.097 0.000 2.838 89 G HA2 -0.005 3.944 3.960 -0.018 0.000 0.210 89 G HA3 -0.005 3.944 3.960 -0.018 0.000 0.210 89 G C 1.284 176.150 174.900 -0.055 0.000 1.153 89 G CA 0.434 45.550 45.100 0.027 0.000 0.778 89 G HN 0.372 nan 8.290 nan 0.000 0.539 90 E N -0.926 119.201 120.200 -0.122 0.000 2.182 90 E HA 0.027 4.366 4.350 -0.018 0.000 0.195 90 E C 1.807 178.216 176.600 -0.319 0.000 0.933 90 E CA -0.210 56.047 56.400 -0.239 0.000 0.940 90 E CB 0.096 29.605 29.700 -0.318 0.000 0.945 90 E HN 0.297 nan 8.360 nan 0.000 0.477 91 H N -0.026 118.894 119.070 -0.249 0.000 2.344 91 H HA 0.078 4.623 4.556 -0.018 0.000 0.307 91 H C 2.373 177.484 175.328 -0.362 0.000 1.057 91 H CA 1.382 57.246 56.048 -0.306 0.000 1.373 91 H CB 0.093 29.637 29.762 -0.364 0.000 1.421 91 H HN 0.068 nan 8.280 nan 0.000 0.532 92 V N 1.454 121.094 119.914 -0.456 0.000 2.407 92 V HA -0.204 3.905 4.120 -0.018 0.000 0.248 92 V C 2.495 178.509 176.094 -0.134 0.000 1.055 92 V CA 1.665 63.747 62.300 -0.364 0.000 1.049 92 V CB -0.297 31.215 31.823 -0.518 0.000 0.662 92 V HN 0.156 nan 8.190 nan 0.000 0.455 93 K N 0.595 120.934 120.400 -0.100 0.000 2.025 93 K HA -0.096 4.213 4.320 -0.018 0.000 0.207 93 K C 2.140 178.713 176.600 -0.045 0.000 1.049 93 K CA 1.436 57.700 56.287 -0.038 0.000 0.933 93 K CB -0.328 32.157 32.500 -0.025 0.000 0.714 93 K HN 0.295 nan 8.250 nan 0.000 0.438 94 K N -0.443 119.916 120.400 -0.067 0.000 2.209 94 K HA -0.026 4.283 4.320 -0.018 0.000 0.204 94 K C 0.647 177.226 176.600 -0.035 0.000 1.048 94 K CA 0.777 57.033 56.287 -0.052 0.000 0.940 94 K CB -0.280 32.182 32.500 -0.064 0.000 0.729 94 K HN 0.418 nan 8.250 nan 0.000 0.451 95 G N 0.198 108.975 108.800 -0.038 0.000 2.828 95 G HA2 -0.252 3.698 3.960 -0.018 0.000 0.463 95 G HA3 -0.252 3.698 3.960 -0.018 0.000 0.463 95 G C 0.099 174.990 174.900 -0.015 0.000 1.394 95 G CA -0.055 45.031 45.100 -0.023 0.000 0.862 95 G HN 0.219 nan 8.290 nan 0.000 0.540 96 T N -3.202 111.343 114.554 -0.014 0.000 3.571 96 T HA 0.485 4.824 4.350 -0.018 0.000 0.292 96 T C 1.543 176.227 174.700 -0.025 0.000 0.994 96 T CA 0.934 63.020 62.100 -0.024 0.000 0.996 96 T CB 0.557 69.407 68.868 -0.029 0.000 1.185 96 T HN 1.104 nan 8.240 nan 0.000 0.482 97 V N 2.102 122.005 119.914 -0.017 0.000 2.407 97 V HA -0.150 3.959 4.120 -0.018 0.000 0.248 97 V C 2.397 178.485 176.094 -0.010 0.000 1.055 97 V CA 1.773 64.066 62.300 -0.012 0.000 1.049 97 V CB -0.468 31.350 31.823 -0.008 0.000 0.662 97 V HN 0.612 nan 8.190 nan 0.000 0.455 98 N N 0.371 119.064 118.700 -0.013 0.000 2.250 98 N HA -0.008 4.721 4.740 -0.018 0.000 0.181 98 N C 1.917 177.439 175.510 0.020 0.000 1.017 98 N CA 1.387 54.436 53.050 -0.003 0.000 0.866 98 N CB -0.281 38.190 38.487 -0.028 0.000 0.985 98 N HN 0.470 nan 8.380 nan 0.000 0.429 99 A N 1.643 124.456 122.820 -0.011 0.000 1.877 99 A HA -0.071 4.238 4.320 -0.018 0.000 0.216 99 A C 2.123 179.712 177.584 0.008 0.000 1.186 99 A CA 1.274 53.309 52.037 -0.003 0.000 0.620 99 A CB -0.289 18.670 19.000 -0.069 0.000 0.822 99 A HN 0.068 nan 8.150 nan 0.000 0.443 100 M N -0.663 118.912 119.600 -0.042 0.000 2.394 100 M HA 0.008 4.477 4.480 -0.018 0.000 0.264 100 M C 2.037 178.309 176.300 -0.047 0.000 1.073 100 M CA 1.064 56.316 55.300 -0.080 0.000 1.111 100 M CB -1.182 31.362 32.600 -0.093 0.000 1.401 100 M HN 0.401 nan 8.290 nan 0.000 0.448 101 R N -1.113 119.389 120.500 0.004 0.000 2.075 101 R HA -0.069 4.260 4.340 -0.018 0.000 0.226 101 R C 2.119 178.451 176.300 0.052 0.000 1.114 101 R CA 1.002 57.113 56.100 0.018 0.000 0.972 101 R CB -0.415 29.902 30.300 0.029 0.000 0.869 101 R HN 0.214 nan 8.270 nan 0.000 0.437 102 F N 1.745 121.660 119.950 -0.058 0.000 2.102 102 F HA -0.158 4.357 4.527 -0.020 0.000 0.298 102 F C 1.833 177.606 175.800 -0.046 0.000 1.105 102 F CA 1.411 59.383 58.000 -0.048 0.000 1.239 102 F CB -0.277 38.692 39.000 -0.052 0.000 0.991 102 F HN -0.096 nan 8.300 nan 0.000 0.474 103 L N -0.628 120.530 121.223 -0.108 0.000 2.083 103 L HA -0.247 4.082 4.340 -0.018 0.000 0.209 103 L C 2.327 179.087 176.870 -0.184 0.000 1.083 103 L CA 1.796 56.521 54.840 -0.192 0.000 0.752 103 L CB -1.155 40.826 42.059 -0.129 0.000 0.899 103 L HN 0.137 nan 8.230 nan 0.000 0.433 104 T N -0.178 114.296 114.554 -0.133 0.000 2.720 104 T HA -0.187 4.152 4.350 -0.018 0.000 0.268 104 T C 1.974 176.609 174.700 -0.107 0.000 1.037 104 T CA 1.361 63.402 62.100 -0.097 0.000 1.144 104 T CB -0.193 68.638 68.868 -0.061 0.000 0.864 104 T HN 0.469 nan 8.240 nan 0.000 0.444 105 A N 0.821 123.552 122.820 -0.147 0.000 1.898 105 A HA 0.001 4.310 4.320 -0.018 0.000 0.216 105 A C 2.574 180.050 177.584 -0.181 0.000 1.181 105 A CA 1.076 53.030 52.037 -0.140 0.000 0.620 105 A CB -0.917 18.005 19.000 -0.131 0.000 0.819 105 A HN 0.347 nan 8.150 nan 0.000 0.442 106 V N 1.058 120.782 119.914 -0.316 0.000 2.332 106 V HA -0.257 3.852 4.120 -0.018 0.000 0.248 106 V C 3.015 179.034 176.094 -0.125 0.000 1.055 106 V CA 2.423 64.562 62.300 -0.269 0.000 1.038 106 V CB -0.888 30.706 31.823 -0.383 0.000 0.651 106 V HN 0.829 nan 8.190 nan 0.000 0.450 107 S N -0.851 114.790 115.700 -0.098 0.000 2.423 107 S HA -0.188 4.271 4.470 -0.018 0.000 0.231 107 S C 1.894 176.477 174.600 -0.029 0.000 1.014 107 S CA 1.709 59.885 58.200 -0.039 0.000 0.965 107 S CB -0.419 62.767 63.200 -0.023 0.000 0.785 107 S HN 0.530 nan 8.310 nan 0.000 0.495 108 M N 0.668 120.243 119.600 -0.040 0.000 2.248 108 M HA 0.139 4.608 4.480 -0.018 0.000 0.265 108 M C 2.250 178.542 176.300 -0.012 0.000 1.079 108 M CA 1.395 56.683 55.300 -0.021 0.000 1.150 108 M CB 0.016 32.604 32.600 -0.020 0.000 1.366 108 M HN 0.366 nan 8.290 nan 0.000 0.433 109 E N -1.236 118.952 120.200 -0.019 0.000 2.399 109 E HA 0.055 4.394 4.350 -0.018 0.000 0.205 109 E C 0.498 177.091 176.600 -0.012 0.000 0.906 109 E CA 0.225 56.622 56.400 -0.004 0.000 0.998 109 E CB 0.710 30.422 29.700 0.022 0.000 1.002 109 E HN 0.250 nan 8.360 nan 0.000 0.501 110 Q N 0.746 120.529 119.800 -0.028 0.000 2.462 110 Q HA 0.139 4.468 4.340 -0.018 0.000 0.395 110 Q C -2.039 173.951 176.000 -0.016 0.000 0.911 110 Q CA -1.357 54.433 55.803 -0.022 0.000 1.112 110 Q CB 1.134 29.854 28.738 -0.031 0.000 1.350 110 Q HN 0.204 nan 8.270 nan 0.000 0.407 111 P HA -0.187 nan 4.420 nan 0.000 0.218 111 P C 0.591 177.905 177.300 0.022 0.000 1.146 111 P CA 1.277 64.381 63.100 0.007 0.000 0.813 111 P CB 0.383 32.089 31.700 0.010 0.000 0.778 112 E N -1.176 119.037 120.200 0.020 0.000 2.478 112 E HA -0.007 4.332 4.350 -0.018 0.000 0.198 112 E C 1.580 178.205 176.600 0.041 0.000 1.046 112 E CA 0.608 57.026 56.400 0.031 0.000 0.870 112 E CB -0.228 29.488 29.700 0.026 0.000 0.818 112 E HN 0.321 nan 8.360 nan 0.000 0.527 113 M N 0.149 119.770 119.600 0.034 0.000 2.382 113 M HA 0.110 4.580 4.480 -0.018 0.000 0.247 113 M C 1.918 178.254 176.300 0.061 0.000 1.104 113 M CA 0.008 55.335 55.300 0.045 0.000 1.030 113 M CB -0.131 32.485 32.600 0.028 0.000 1.424 113 M HN 0.145 nan 8.290 nan 0.000 0.486 114 L N 0.496 121.757 121.223 0.062 0.000 2.013 114 L HA -0.283 4.046 4.340 -0.018 0.000 0.212 114 L C 2.340 179.322 176.870 0.186 0.000 1.073 114 L CA 1.966 56.865 54.840 0.100 0.000 0.753 114 L CB -0.315 41.813 42.059 0.116 0.000 0.890 114 L HN 0.398 nan 8.230 nan 0.000 0.432 115 E N -0.007 120.319 120.200 0.210 0.000 2.038 115 E HA -0.274 4.065 4.350 -0.018 0.000 0.195 115 E C 2.172 178.992 176.600 0.366 0.000 1.000 115 E CA 1.569 58.175 56.400 0.343 0.000 0.803 115 E CB 0.065 29.886 29.700 0.202 0.000 0.750 115 E HN 0.402 nan 8.360 nan 0.000 0.448 116 K N 0.063 120.597 120.400 0.222 0.000 2.057 116 K HA -0.109 4.200 4.320 -0.018 0.000 0.207 116 K C 2.276 178.960 176.600 0.139 0.000 1.049 116 K CA 1.348 57.745 56.287 0.184 0.000 0.931 116 K CB -0.138 32.440 32.500 0.130 0.000 0.714 116 K HN 0.108 nan 8.250 nan 0.000 0.440 117 V N 1.461 121.442 119.914 0.111 0.000 2.295 117 V HA -0.236 3.873 4.120 -0.018 0.000 0.246 117 V C 2.281 178.388 176.094 0.021 0.000 1.049 117 V CA 1.770 64.121 62.300 0.085 0.000 1.024 117 V CB -0.435 31.443 31.823 0.092 0.000 0.648 117 V HN 0.262 nan 8.190 nan 0.000 0.447 118 S N -0.330 115.375 115.700 0.008 0.000 2.359 118 S HA -0.297 4.162 4.470 -0.018 0.000 0.223 118 S C 2.123 176.578 174.600 -0.242 0.000 1.039 118 S CA 2.136 60.220 58.200 -0.194 0.000 1.042 118 S CB -0.472 62.626 63.200 -0.170 0.000 0.915 118 S HN 0.570 nan 8.310 nan 0.000 0.439 119 R N 1.053 121.554 120.500 0.001 0.000 2.127 119 R HA -0.118 4.211 4.340 -0.018 0.000 0.238 119 R C 1.859 178.151 176.300 -0.013 0.000 1.134 119 R CA 1.339 57.493 56.100 0.089 0.000 0.975 119 R CB -0.109 30.398 30.300 0.345 0.000 0.865 119 R HN 0.286 nan 8.270 nan 0.000 0.447 120 E N 0.666 120.865 120.200 -0.001 0.000 2.107 120 E HA -0.143 4.196 4.350 -0.018 0.000 0.191 120 E C 2.090 178.633 176.600 -0.096 0.000 0.982 120 E CA 0.795 57.186 56.400 -0.016 0.000 0.809 120 E CB -0.127 29.587 29.700 0.023 0.000 0.756 120 E HN 0.419 nan 8.360 nan 0.000 0.459 121 L N -0.455 120.667 121.223 -0.167 0.000 2.083 121 L HA -0.152 4.177 4.340 -0.018 0.000 0.209 121 L C 2.482 179.175 176.870 -0.296 0.000 1.083 121 L CA 0.929 55.629 54.840 -0.233 0.000 0.752 121 L CB -0.319 41.557 42.059 -0.305 0.000 0.899 121 L HN 0.232 nan 8.230 nan 0.000 0.433 122 W N -0.615 120.383 121.300 -0.504 0.000 2.418 122 W HA -0.124 4.525 4.660 -0.018 0.000 0.292 122 W C 2.509 178.607 176.519 -0.702 0.000 1.213 122 W CA 0.692 57.558 57.345 -0.798 0.000 1.283 122 W CB -0.310 28.047 29.460 -1.838 0.000 1.119 122 W HN 0.172 nan 8.180 nan 0.000 0.542 123 M N -0.165 119.257 119.600 -0.297 0.000 2.202 123 M HA -0.176 4.293 4.480 -0.018 0.000 0.262 123 M C 1.920 178.223 176.300 0.006 0.000 1.063 123 M CA 1.440 56.710 55.300 -0.050 0.000 1.097 123 M CB -1.204 31.422 32.600 0.043 0.000 1.382 123 M HN 0.022 nan 8.290 nan 0.000 0.413 124 R N -0.187 120.286 120.500 -0.044 0.000 2.065 124 R HA -0.040 4.289 4.340 -0.018 0.000 0.224 124 R C 2.276 178.545 176.300 -0.050 0.000 1.161 124 R CA 1.376 57.456 56.100 -0.033 0.000 0.923 124 R CB -0.679 29.589 30.300 -0.053 0.000 0.822 124 R HN 0.289 nan 8.270 nan 0.000 0.437 125 I N -0.462 120.042 120.570 -0.110 0.000 2.163 125 I HA -0.261 3.898 4.170 -0.018 0.000 0.243 125 I C 1.148 177.054 176.117 -0.350 0.000 1.085 125 I CA 1.678 62.803 61.300 -0.292 0.000 1.347 125 I CB 0.017 37.813 38.000 -0.341 0.000 1.044 125 I HN 0.286 nan 8.210 nan 0.000 0.408 126 W N -0.486 120.796 121.300 -0.030 0.000 3.278 126 W HA 0.151 4.799 4.660 -0.021 0.000 0.308 126 W C 2.463 179.103 176.519 0.201 0.000 1.253 126 W CA 0.362 57.762 57.345 0.091 0.000 1.759 126 W CB 0.457 30.049 29.460 0.219 0.000 1.093 126 W HN 0.064 nan 8.180 nan 0.000 0.648 127 S N -0.610 115.267 115.700 0.296 0.000 2.741 127 S HA 0.177 4.636 4.470 -0.018 0.000 0.245 127 S C 1.503 176.182 174.600 0.131 0.000 1.083 127 S CA 0.163 58.531 58.200 0.279 0.000 0.873 127 S CB 0.154 63.566 63.200 0.354 0.000 0.814 127 S HN 0.103 nan 8.310 nan 0.000 0.476 128 R N 0.742 121.288 120.500 0.076 0.000 2.508 128 R HA 0.227 4.556 4.340 -0.018 0.000 0.300 128 R C -0.351 175.963 176.300 0.024 0.000 0.970 128 R CA 0.509 56.637 56.100 0.046 0.000 1.102 128 R CB 0.400 30.725 30.300 0.043 0.000 1.246 128 R HN 0.264 nan 8.270 nan 0.000 0.539 129 D N 2.110 122.511 120.400 0.002 0.000 2.882 129 D HA -0.183 4.446 4.640 -0.018 0.000 0.229 129 D C -0.682 175.674 176.300 0.093 0.000 1.167 129 D CA 1.156 55.178 54.000 0.035 0.000 0.759 129 D CB -0.652 40.165 40.800 0.029 0.000 1.088 129 D HN 0.433 nan 8.370 nan 0.000 0.425 130 E N -0.010 120.224 120.200 0.056 0.000 2.322 130 E HA 0.370 4.709 4.350 -0.018 0.000 0.257 130 E C 0.161 176.830 176.600 0.114 0.000 1.155 130 E CA -0.714 55.718 56.400 0.055 0.000 0.936 130 E CB 0.564 30.274 29.700 0.017 0.000 1.130 130 E HN 0.339 nan 8.360 nan 0.000 0.465 131 D N 0.182 120.620 120.400 0.063 0.000 2.313 131 D HA 0.198 4.828 4.640 -0.018 0.000 0.247 131 D C -0.066 176.242 176.300 0.013 0.000 1.094 131 D CA -0.388 53.651 54.000 0.065 0.000 0.925 131 D CB 0.579 41.378 40.800 -0.001 0.000 1.188 131 D HN 0.494 nan 8.370 nan 0.000 0.430 132 I N -0.106 120.468 120.570 0.007 0.000 3.171 132 I HA 0.278 4.437 4.170 -0.018 0.000 0.329 132 I C 0.346 176.433 176.117 -0.051 0.000 1.522 132 I CA -0.568 60.705 61.300 -0.046 0.000 0.948 132 I CB 0.724 38.681 38.000 -0.072 0.000 1.527 132 I HN 0.298 nan 8.210 nan 0.000 0.547 133 T N 0.070 114.600 114.554 -0.040 0.000 2.978 133 T HA 0.273 4.612 4.350 -0.018 0.000 0.248 133 T C 0.593 175.258 174.700 -0.059 0.000 1.018 133 T CA 0.565 62.639 62.100 -0.044 0.000 1.026 133 T CB 0.182 69.032 68.868 -0.030 0.000 1.032 133 T HN 0.452 nan 8.240 nan 0.000 0.485 134 E N 1.537 121.699 120.200 -0.063 0.000 2.229 134 E HA 0.318 4.657 4.350 -0.018 0.000 0.283 134 E C 0.781 177.323 176.600 -0.096 0.000 1.030 134 E CA -0.357 56.002 56.400 -0.068 0.000 0.836 134 E CB 1.384 31.050 29.700 -0.056 0.000 1.068 134 E HN 0.133 nan 8.360 nan 0.000 0.401 135 S N 2.797 118.436 115.700 -0.102 0.000 2.390 135 S HA -0.261 4.198 4.470 -0.018 0.000 0.234 135 S C 1.612 176.122 174.600 -0.149 0.000 1.063 135 S CA 1.346 59.463 58.200 -0.139 0.000 1.108 135 S CB -0.114 63.023 63.200 -0.105 0.000 0.975 135 S HN 0.551 nan 8.310 nan 0.000 0.442 136 Q N 0.772 120.511 119.800 -0.102 0.000 2.364 136 Q HA 0.038 4.367 4.340 -0.018 0.000 0.209 136 Q C 1.574 177.518 176.000 -0.093 0.000 0.977 136 Q CA 0.792 56.542 55.803 -0.089 0.000 0.885 136 Q CB -0.624 28.078 28.738 -0.059 0.000 0.941 136 Q HN 0.679 nan 8.270 nan 0.000 0.464 137 N N -0.087 118.552 118.700 -0.101 0.000 2.278 137 N HA 0.053 4.782 4.740 -0.018 0.000 0.181 137 N C 1.859 177.291 175.510 -0.131 0.000 1.023 137 N CA 0.273 53.268 53.050 -0.092 0.000 0.862 137 N CB 0.123 38.566 38.487 -0.073 0.000 1.003 137 N HN 0.114 nan 8.380 nan 0.000 0.431 138 I N 1.112 121.566 120.570 -0.195 0.000 2.286 138 I HA -0.228 3.931 4.170 -0.018 0.000 0.248 138 I C 2.231 178.130 176.117 -0.364 0.000 1.115 138 I CA 0.673 61.791 61.300 -0.304 0.000 1.392 138 I CB -0.111 37.615 38.000 -0.457 0.000 1.065 138 I HN 0.210 nan 8.210 nan 0.000 0.418 139 L N 0.009 121.045 121.223 -0.313 0.000 2.083 139 L HA -0.170 4.159 4.340 -0.018 0.000 0.209 139 L C 2.513 179.320 176.870 -0.105 0.000 1.083 139 L CA 1.811 56.518 54.840 -0.222 0.000 0.752 139 L CB -0.775 41.191 42.059 -0.155 0.000 0.899 139 L HN 0.051 nan 8.230 nan 0.000 0.433 140 S N -0.895 114.751 115.700 -0.089 0.000 2.382 140 S HA -0.115 4.344 4.470 -0.018 0.000 0.228 140 S C 2.077 176.662 174.600 -0.026 0.000 1.027 140 S CA 1.075 59.248 58.200 -0.045 0.000 0.991 140 S CB -0.364 62.811 63.200 -0.042 0.000 0.823 140 S HN 0.703 nan 8.310 nan 0.000 0.469 141 A N 1.111 123.905 122.820 -0.042 0.000 1.873 141 A HA 0.222 4.531 4.320 -0.018 0.000 0.215 141 A C 2.377 179.984 177.584 0.037 0.000 1.186 141 A CA 1.661 53.691 52.037 -0.012 0.000 0.616 141 A CB -1.210 17.768 19.000 -0.036 0.000 0.823 141 A HN 0.605 nan 8.150 nan 0.000 0.442 142 A N 0.023 122.881 122.820 0.063 0.000 1.902 142 A HA -0.183 4.126 4.320 -0.018 0.000 0.217 142 A C 1.895 179.536 177.584 0.095 0.000 1.181 142 A CA 1.704 53.834 52.037 0.155 0.000 0.623 142 A CB -0.545 18.624 19.000 0.282 0.000 0.818 142 A HN 0.647 nan 8.150 nan 0.000 0.443 143 E N -0.317 119.915 120.200 0.054 0.000 2.106 143 E HA -0.141 4.198 4.350 -0.018 0.000 0.192 143 E C 1.932 178.557 176.600 0.041 0.000 0.984 143 E CA 1.042 57.468 56.400 0.043 0.000 0.806 143 E CB -0.119 29.595 29.700 0.024 0.000 0.750 143 E HN 0.496 nan 8.360 nan 0.000 0.458 144 K N 0.333 120.755 120.400 0.037 0.000 2.283 144 K HA -0.009 4.300 4.320 -0.018 0.000 0.202 144 K C 1.907 178.539 176.600 0.052 0.000 1.048 144 K CA 0.737 57.047 56.287 0.040 0.000 0.948 144 K CB 0.072 32.594 32.500 0.036 0.000 0.742 144 K HN 0.032 nan 8.250 nan 0.000 0.458 145 A N 0.214 123.071 122.820 0.062 0.000 2.206 145 A HA 0.093 4.402 4.320 -0.018 0.000 0.211 145 A C 1.343 178.968 177.584 0.068 0.000 1.158 145 A CA 1.165 53.246 52.037 0.074 0.000 0.761 145 A CB -0.191 18.861 19.000 0.087 0.000 0.801 145 A HN 0.418 nan 8.150 nan 0.000 0.473 146 G N -1.991 106.844 108.800 0.058 0.000 2.163 146 G HA2 -0.221 3.728 3.960 -0.018 0.000 0.213 146 G HA3 -0.221 3.728 3.960 -0.018 0.000 0.213 146 G C 0.168 175.098 174.900 0.050 0.000 0.991 146 G CA 0.173 45.303 45.100 0.049 0.000 0.653 146 G HN 0.578 nan 8.290 nan 0.000 0.518 147 M N 1.841 121.479 119.600 0.062 0.000 2.185 147 M HA 0.681 5.150 4.480 -0.018 0.000 0.357 147 M C 0.906 177.241 176.300 0.059 0.000 1.260 147 M CA 0.062 55.402 55.300 0.066 0.000 1.124 147 M CB 0.832 33.491 32.600 0.100 0.000 1.600 147 M HN 0.730 nan 8.290 nan 0.000 0.467 148 A N 4.151 126.999 122.820 0.046 0.000 2.498 148 A HA 0.152 4.461 4.320 -0.018 0.000 0.239 148 A C 1.063 178.676 177.584 0.048 0.000 1.068 148 A CA 0.027 52.086 52.037 0.037 0.000 0.766 148 A CB -0.097 18.917 19.000 0.024 0.000 1.003 148 A HN 1.019 nan 8.150 nan 0.000 0.497 149 T N 2.596 117.173 114.554 0.038 0.000 2.699 149 T HA -0.223 4.116 4.350 -0.018 0.000 0.268 149 T C 2.189 176.919 174.700 0.050 0.000 1.036 149 T CA 2.255 64.379 62.100 0.039 0.000 1.147 149 T CB -0.400 68.483 68.868 0.024 0.000 0.862 149 T HN 0.933 nan 8.240 nan 0.000 0.446 150 A N 1.156 124.001 122.820 0.042 0.000 1.902 150 A HA -0.165 4.144 4.320 -0.018 0.000 0.217 150 A C 2.308 179.938 177.584 0.076 0.000 1.181 150 A CA 2.022 54.089 52.037 0.050 0.000 0.623 150 A CB -0.791 18.224 19.000 0.026 0.000 0.818 150 A HN 0.461 nan 8.150 nan 0.000 0.443 151 Q N 0.045 119.879 119.800 0.057 0.000 2.050 151 Q HA -0.068 4.261 4.340 -0.018 0.000 0.202 151 Q C 2.052 178.147 176.000 0.158 0.000 0.980 151 Q CA 2.480 58.322 55.803 0.066 0.000 0.840 151 Q CB -0.672 28.088 28.738 0.036 0.000 0.898 151 Q HN 0.534 nan 8.270 nan 0.000 0.424 152 A N -0.073 122.845 122.820 0.165 0.000 1.902 152 A HA -0.249 4.060 4.320 -0.018 0.000 0.217 152 A C 2.107 179.838 177.584 0.245 0.000 1.181 152 A CA 1.844 54.040 52.037 0.265 0.000 0.623 152 A CB -0.869 18.251 19.000 0.200 0.000 0.818 152 A HN 0.505 nan 8.150 nan 0.000 0.443 153 Q N -0.552 119.335 119.800 0.145 0.000 2.084 153 Q HA -0.212 4.117 4.340 -0.018 0.000 0.202 153 Q C 1.978 178.070 176.000 0.153 0.000 0.978 153 Q CA 2.193 58.060 55.803 0.105 0.000 0.844 153 Q CB -0.642 28.138 28.738 0.070 0.000 0.898 153 Q HN 0.834 nan 8.270 nan 0.000 0.426 154 H N -0.218 118.895 119.070 0.073 0.000 2.352 154 H HA -0.125 4.420 4.556 -0.018 0.000 0.299 154 H C 1.761 177.139 175.328 0.083 0.000 1.097 154 H CA 1.845 57.930 56.048 0.062 0.000 1.311 154 H CB -0.004 29.785 29.762 0.046 0.000 1.377 154 H HN 0.332 nan 8.280 nan 0.000 0.504 155 L N 0.156 121.531 121.223 0.253 0.000 2.109 155 L HA -0.137 4.192 4.340 -0.018 0.000 0.207 155 L C 3.015 180.029 176.870 0.240 0.000 1.086 155 L CA 0.391 55.339 54.840 0.181 0.000 0.760 155 L CB -0.364 41.773 42.059 0.130 0.000 0.910 155 L HN 0.209 nan 8.230 nan 0.000 0.437 156 L N 0.138 121.556 121.223 0.325 0.000 2.012 156 L HA -0.263 4.066 4.340 -0.018 0.000 0.210 156 L C 2.321 179.232 176.870 0.069 0.000 1.073 156 L CA 1.284 56.236 54.840 0.185 0.000 0.748 156 L CB -0.490 41.567 42.059 -0.003 0.000 0.891 156 L HN 0.390 nan 8.230 nan 0.000 0.431 157 N N 0.111 118.820 118.700 0.015 0.000 2.348 157 N HA -0.190 4.539 4.740 -0.018 0.000 0.185 157 N C 1.411 176.891 175.510 -0.051 0.000 1.019 157 N CA 1.174 54.204 53.050 -0.033 0.000 0.880 157 N CB -0.154 38.294 38.487 -0.065 0.000 0.965 157 N HN 0.436 nan 8.380 nan 0.000 0.437 158 K N 0.577 120.943 120.400 -0.057 0.000 2.393 158 K HA 0.168 4.477 4.320 -0.018 0.000 0.193 158 K C 1.840 178.433 176.600 -0.011 0.000 1.026 158 K CA 0.003 56.255 56.287 -0.058 0.000 1.064 158 K CB 0.168 32.610 32.500 -0.096 0.000 0.833 158 K HN 0.319 nan 8.250 nan 0.000 0.521 159 I N -0.749 119.837 120.570 0.027 0.000 2.657 159 I HA -0.216 3.943 4.170 -0.018 0.000 0.261 159 I C 1.768 177.892 176.117 0.011 0.000 1.212 159 I CA 1.381 62.703 61.300 0.037 0.000 1.453 159 I CB -0.368 37.678 38.000 0.076 0.000 1.092 159 I HN -0.058 nan 8.210 nan 0.000 0.452 160 S N -0.448 115.252 115.700 0.000 0.000 2.501 160 S HA 0.075 4.534 4.470 -0.018 0.000 0.220 160 S C 1.123 175.718 174.600 -0.009 0.000 0.997 160 S CA 0.073 58.269 58.200 -0.006 0.000 0.919 160 S CB -0.825 62.369 63.200 -0.010 0.000 0.778 160 S HN 0.478 nan 8.310 nan 0.000 0.523 161 T N 2.695 117.241 114.554 -0.013 0.000 2.724 161 T HA 0.045 4.384 4.350 -0.018 0.000 0.324 161 T C 1.156 175.851 174.700 -0.009 0.000 1.071 161 T CA 0.078 62.170 62.100 -0.014 0.000 1.061 161 T CB 0.348 69.203 68.868 -0.021 0.000 0.990 161 T HN 0.171 nan 8.240 nan 0.000 0.543 162 E N 0.303 120.499 120.200 -0.007 0.000 2.170 162 E HA -0.004 4.335 4.350 -0.018 0.000 0.191 162 E C 2.139 178.738 176.600 -0.003 0.000 0.981 162 E CA 0.425 56.823 56.400 -0.004 0.000 0.830 162 E CB -0.076 29.622 29.700 -0.003 0.000 0.775 162 E HN 0.334 nan 8.360 nan 0.000 0.470 163 L N 0.326 121.546 121.223 -0.005 0.000 2.017 163 L HA -0.164 4.165 4.340 -0.018 0.000 0.208 163 L C 2.400 179.267 176.870 -0.004 0.000 1.073 163 L CA 1.199 56.037 54.840 -0.003 0.000 0.745 163 L CB -0.858 41.199 42.059 -0.004 0.000 0.894 163 L HN -0.034 nan 8.230 nan 0.000 0.432 164 V N -0.903 119.006 119.914 -0.008 0.000 2.283 164 V HA -0.249 3.860 4.120 -0.018 0.000 0.243 164 V C 2.477 178.568 176.094 -0.005 0.000 1.039 164 V CA 1.426 63.721 62.300 -0.009 0.000 1.016 164 V CB -0.580 31.237 31.823 -0.010 0.000 0.650 164 V HN 0.400 nan 8.190 nan 0.000 0.449 165 K N 1.104 121.502 120.400 -0.003 0.000 2.044 165 K HA -0.205 4.104 4.320 -0.018 0.000 0.210 165 K C 2.355 178.956 176.600 0.002 0.000 1.049 165 K CA 2.080 58.367 56.287 -0.000 0.000 0.927 165 K CB -0.467 32.033 32.500 -0.000 0.000 0.713 165 K HN 0.649 nan 8.250 nan 0.000 0.443 166 S N 0.825 116.527 115.700 0.003 0.000 2.461 166 S HA -0.060 4.399 4.470 -0.018 0.000 0.228 166 S C 1.851 176.457 174.600 0.010 0.000 1.005 166 S CA 0.822 59.025 58.200 0.006 0.000 0.942 166 S CB 0.080 63.283 63.200 0.005 0.000 0.776 166 S HN 0.084 nan 8.310 nan 0.000 0.514 167 K N 1.644 122.048 120.400 0.007 0.000 2.057 167 K HA 0.124 4.433 4.320 -0.018 0.000 0.206 167 K C 1.916 178.526 176.600 0.016 0.000 1.050 167 K CA 1.007 57.300 56.287 0.012 0.000 0.935 167 K CB -0.925 31.577 32.500 0.003 0.000 0.715 167 K HN 0.371 nan 8.250 nan 0.000 0.439 168 L N 0.949 122.176 121.223 0.006 0.000 2.046 168 L HA -0.038 4.291 4.340 -0.018 0.000 0.208 168 L C 2.076 178.959 176.870 0.022 0.000 1.077 168 L CA 1.687 56.531 54.840 0.006 0.000 0.747 168 L CB -0.457 41.598 42.059 -0.007 0.000 0.896 168 L HN 0.118 nan 8.230 nan 0.000 0.432 169 R N -0.596 119.915 120.500 0.018 0.000 2.096 169 R HA -0.189 4.140 4.340 -0.018 0.000 0.235 169 R C 2.287 178.603 176.300 0.028 0.000 1.127 169 R CA 1.643 57.755 56.100 0.020 0.000 0.968 169 R CB -0.252 30.055 30.300 0.012 0.000 0.861 169 R HN 0.570 nan 8.270 nan 0.000 0.440 170 E N -0.421 119.798 120.200 0.032 0.000 2.072 170 E HA -0.129 4.210 4.350 -0.018 0.000 0.191 170 E C 1.335 177.981 176.600 0.076 0.000 0.985 170 E CA 1.462 57.886 56.400 0.040 0.000 0.801 170 E CB 0.191 29.912 29.700 0.036 0.000 0.750 170 E HN 0.225 nan 8.360 nan 0.000 0.452 171 T N -0.278 114.337 114.554 0.102 0.000 2.821 171 T HA -0.142 4.197 4.350 -0.018 0.000 0.267 171 T C 1.970 176.809 174.700 0.231 0.000 1.046 171 T CA 1.708 63.928 62.100 0.200 0.000 1.139 171 T CB -0.391 68.576 68.868 0.165 0.000 0.871 171 T HN 0.334 nan 8.240 nan 0.000 0.454 172 T N 0.297 114.923 114.554 0.121 0.000 3.055 172 T HA 0.120 4.459 4.350 -0.018 0.000 0.265 172 T C 2.178 176.883 174.700 0.009 0.000 1.111 172 T CA 1.241 63.387 62.100 0.077 0.000 1.118 172 T CB -0.479 68.422 68.868 0.056 0.000 0.909 172 T HN 0.356 nan 8.240 nan 0.000 0.501 173 G N 0.454 109.264 108.800 0.016 0.000 2.430 173 G HA2 0.223 4.172 3.960 -0.018 0.000 0.216 173 G HA3 0.223 4.172 3.960 -0.018 0.000 0.216 173 G C 1.855 176.723 174.900 -0.053 0.000 1.146 173 G CA 0.573 45.663 45.100 -0.017 0.000 0.793 173 G HN 0.664 nan 8.290 nan 0.000 0.537 174 A N 1.252 124.062 122.820 -0.016 0.000 1.930 174 A HA 0.322 4.631 4.320 -0.018 0.000 0.217 174 A C 2.777 180.263 177.584 -0.162 0.000 1.175 174 A CA 2.032 54.039 52.037 -0.049 0.000 0.627 174 A CB -0.678 18.428 19.000 0.177 0.000 0.815 174 A HN 0.650 nan 8.150 nan 0.000 0.443 175 A N -0.757 121.829 122.820 -0.390 0.000 1.877 175 A HA -0.183 4.126 4.320 -0.018 0.000 0.216 175 A C 2.314 179.767 177.584 -0.219 0.000 1.186 175 A CA 1.701 53.336 52.037 -0.671 0.000 0.620 175 A CB -1.346 17.114 19.000 -0.899 0.000 0.822 175 A HN 0.601 nan 8.150 nan 0.000 0.443 176 C N -0.483 118.732 119.300 -0.143 0.000 2.413 176 C HA -0.110 4.339 4.460 -0.018 0.000 0.276 176 C C 2.648 177.606 174.990 -0.054 0.000 1.236 176 C CA 1.345 60.325 59.018 -0.064 0.000 1.735 176 C CB -1.127 26.589 27.740 -0.041 0.000 2.031 176 C HN 0.603 nan 8.230 nan 0.000 0.474 177 K N -0.526 119.808 120.400 -0.110 0.000 2.211 177 K HA -0.147 4.162 4.320 -0.018 0.000 0.204 177 K C 1.303 177.824 176.600 -0.132 0.000 1.047 177 K CA 1.443 57.640 56.287 -0.149 0.000 0.935 177 K CB -0.244 32.109 32.500 -0.246 0.000 0.728 177 K HN 0.605 nan 8.250 nan 0.000 0.452 178 Y N -0.294 119.966 120.300 -0.067 0.000 2.490 178 Y HA 0.086 4.626 4.550 -0.018 0.000 0.281 178 Y C 1.469 177.352 175.900 -0.027 0.000 1.174 178 Y CA 0.551 58.625 58.100 -0.044 0.000 1.295 178 Y CB 0.614 39.039 38.460 -0.058 0.000 1.062 178 Y HN 0.245 nan 8.280 nan 0.000 0.522 179 G N -0.595 108.268 108.800 0.105 0.000 2.159 179 G HA2 -0.153 3.796 3.960 -0.018 0.000 0.227 179 G HA3 -0.153 3.796 3.960 -0.018 0.000 0.227 179 G C 0.395 175.356 174.900 0.101 0.000 0.986 179 G CA -0.228 44.932 45.100 0.100 0.000 0.651 179 G HN 0.578 nan 8.290 nan 0.000 0.523 180 A N -0.073 122.759 122.820 0.019 0.000 2.483 180 A HA 0.659 4.968 4.320 -0.018 0.000 0.238 180 A C 0.702 178.276 177.584 -0.016 0.000 1.070 180 A CA 1.094 53.080 52.037 -0.086 0.000 0.770 180 A CB 0.001 18.918 19.000 -0.139 0.000 1.008 180 A HN 1.573 nan 8.150 nan 0.000 0.497 181 F N -0.800 119.109 119.950 -0.068 0.000 2.856 181 F HA 0.602 5.118 4.527 -0.018 0.000 0.338 181 F C 0.469 176.221 175.800 -0.079 0.000 1.100 181 F CA -0.063 57.879 58.000 -0.097 0.000 1.150 181 F CB -0.156 38.743 39.000 -0.169 0.000 1.101 181 F HN 0.848 nan 8.300 nan 0.000 0.548 182 G N 0.691 109.284 108.800 -0.345 0.000 2.490 182 G HA2 0.597 4.546 3.960 -0.018 0.000 0.308 182 G HA3 0.597 4.546 3.960 -0.018 0.000 0.308 182 G C -2.389 172.610 174.900 0.164 0.000 1.286 182 G CA -0.874 44.224 45.100 -0.004 0.000 0.825 182 G HN 0.150 nan 8.290 nan 0.000 0.479 183 L N 1.103 122.532 121.223 0.343 0.000 2.393 183 L HA 0.558 4.887 4.340 -0.018 0.000 0.260 183 L C -2.253 174.719 176.870 0.169 0.000 1.002 183 L CA -1.935 53.066 54.840 0.268 0.000 0.818 183 L CB 3.154 45.369 42.059 0.261 0.000 1.369 183 L HN 0.410 nan 8.230 nan 0.000 0.412 184 P HA 0.184 nan 4.420 nan 0.000 0.274 184 P C -0.979 176.396 177.300 0.124 0.000 1.231 184 P CA -0.192 62.998 63.100 0.149 0.000 0.790 184 P CB 1.319 33.099 31.700 0.133 0.000 0.951 185 T N 1.591 116.286 114.554 0.236 0.000 2.812 185 T HA 0.400 4.739 4.350 -0.018 0.000 0.282 185 T C -0.450 174.423 174.700 0.289 0.000 0.990 185 T CA -0.196 62.032 62.100 0.213 0.000 0.960 185 T CB 0.807 69.757 68.868 0.137 0.000 0.948 185 T HN 0.274 nan 8.240 nan 0.000 0.438 186 T N 2.831 117.495 114.554 0.184 0.000 2.797 186 T HA 0.569 4.908 4.350 -0.018 0.000 0.279 186 T C -0.366 174.388 174.700 0.090 0.000 0.991 186 T CA -0.553 61.643 62.100 0.159 0.000 0.979 186 T CB 1.256 70.186 68.868 0.104 0.000 0.943 186 T HN 0.312 nan 8.240 nan 0.000 0.444 187 V N 2.690 122.635 119.914 0.052 0.000 2.409 187 V HA 0.741 4.850 4.120 -0.018 0.000 0.291 187 V C 0.015 175.995 176.094 -0.190 0.000 1.020 187 V CA -0.894 61.306 62.300 -0.167 0.000 0.848 187 V CB 1.326 32.883 31.823 -0.443 0.000 0.990 187 V HN 1.082 nan 8.190 nan 0.000 0.430 188 A N 3.732 126.438 122.820 -0.191 0.000 2.288 188 A HA 0.769 5.078 4.320 -0.018 0.000 0.320 188 A C -0.781 176.656 177.584 -0.244 0.000 1.217 188 A CA -0.506 51.475 52.037 -0.094 0.000 0.840 188 A CB 0.273 19.307 19.000 0.057 0.000 1.179 188 A HN 0.961 nan 8.150 nan 0.000 0.504 189 H N 0.926 120.031 119.070 0.058 0.000 2.623 189 H HA 0.509 5.054 4.556 -0.019 0.000 0.299 189 H C -0.705 174.657 175.328 0.057 0.000 1.052 189 H CA -0.287 55.786 56.048 0.041 0.000 1.231 189 H CB 1.227 31.011 29.762 0.037 0.000 1.389 189 H HN 0.334 nan 8.280 nan 0.000 0.469 190 V N 2.631 122.625 119.914 0.133 0.000 2.483 190 V HA 0.122 4.231 4.120 -0.018 0.000 0.297 190 V C -0.314 175.830 176.094 0.085 0.000 1.027 190 V CA -1.231 61.142 62.300 0.121 0.000 0.855 190 V CB 1.636 33.565 31.823 0.177 0.000 0.995 190 V HN 0.894 nan 8.190 nan 0.000 0.424 191 D N 4.086 124.522 120.400 0.060 0.000 2.755 191 D HA -0.216 4.413 4.640 -0.018 0.000 0.227 191 D C 1.430 177.749 176.300 0.031 0.000 1.211 191 D CA 1.673 55.696 54.000 0.039 0.000 0.663 191 D CB -1.036 39.782 40.800 0.030 0.000 0.983 191 D HN 1.510 nan 8.370 nan 0.000 0.407 192 G N -0.644 108.180 108.800 0.040 0.000 2.257 192 G HA2 -0.407 3.542 3.960 -0.018 0.000 0.267 192 G HA3 -0.407 3.542 3.960 -0.018 0.000 0.267 192 G C 0.487 175.384 174.900 -0.006 0.000 0.984 192 G CA 0.979 46.096 45.100 0.028 0.000 0.626 192 G HN 0.554 nan 8.290 nan 0.000 0.540 193 K N 0.448 120.820 120.400 -0.047 0.000 2.087 193 K HA 0.608 4.917 4.320 -0.018 0.000 0.255 193 K C -0.334 176.101 176.600 -0.276 0.000 0.988 193 K CA -0.049 56.118 56.287 -0.201 0.000 0.915 193 K CB 1.091 33.406 32.500 -0.308 0.000 1.043 193 K HN 0.069 nan 8.250 nan 0.000 0.457 194 T N 1.961 116.264 114.554 -0.418 0.000 2.812 194 T HA 0.394 4.733 4.350 -0.018 0.000 0.282 194 T C -1.413 172.965 174.700 -0.537 0.000 0.990 194 T CA -0.612 61.255 62.100 -0.388 0.000 0.960 194 T CB 0.271 69.043 68.868 -0.160 0.000 0.948 194 T HN 0.264 nan 8.240 nan 0.000 0.438 195 Y N 2.259 122.469 120.300 -0.150 0.000 2.376 195 Y HA 0.606 5.145 4.550 -0.018 0.000 0.340 195 Y C 0.155 175.986 175.900 -0.116 0.000 0.965 195 Y CA -1.259 56.786 58.100 -0.091 0.000 1.078 195 Y CB 1.729 40.150 38.460 -0.066 0.000 1.193 195 Y HN 0.331 nan 8.280 nan 0.000 0.452 196 M N 5.670 125.327 119.600 0.094 0.000 2.114 196 M HA 0.487 4.956 4.480 -0.018 0.000 0.332 196 M C -2.176 174.186 176.300 0.104 0.000 1.014 196 M CA -0.499 54.828 55.300 0.045 0.000 0.956 196 M CB 0.605 33.229 32.600 0.040 0.000 1.551 196 M HN 0.727 nan 8.290 nan 0.000 0.427 197 L N 5.732 127.010 121.223 0.092 0.000 2.333 197 L HA 0.503 4.832 4.340 -0.018 0.000 0.280 197 L C -0.914 176.038 176.870 0.137 0.000 1.004 197 L CA -0.712 54.192 54.840 0.105 0.000 0.820 197 L CB 1.898 43.988 42.059 0.051 0.000 1.247 197 L HN 0.598 nan 8.230 nan 0.000 0.416 198 F N 2.965 122.904 119.950 -0.018 0.000 2.408 198 F HA 0.749 5.266 4.527 -0.016 0.000 0.344 198 F C 0.646 176.425 175.800 -0.035 0.000 1.112 198 F CA 0.164 58.116 58.000 -0.081 0.000 1.096 198 F CB 1.191 40.110 39.000 -0.134 0.000 1.129 198 F HN 0.619 nan 8.300 nan 0.000 0.486 199 G N 3.499 111.753 108.800 -0.909 0.000 2.707 199 G HA2 -0.111 3.838 3.960 -0.018 0.000 0.686 199 G HA3 -0.111 3.838 3.960 -0.018 0.000 0.686 199 G C 0.177 174.896 174.900 -0.301 0.000 1.315 199 G CA -0.302 44.303 45.100 -0.825 0.000 0.832 199 G HN 1.552 nan 8.290 nan 0.000 0.573 200 S N -1.246 114.325 115.700 -0.214 0.000 2.593 200 S HA 0.211 4.671 4.470 -0.018 0.000 0.217 200 S C 0.942 175.593 174.600 0.086 0.000 0.966 200 S CA 1.167 59.357 58.200 -0.017 0.000 0.914 200 S CB 0.162 63.346 63.200 -0.027 0.000 0.776 200 S HN 1.105 nan 8.310 nan 0.000 0.523 201 D N 0.248 120.636 120.400 -0.019 0.000 2.643 201 D HA 0.245 4.874 4.640 -0.018 0.000 0.244 201 D C 0.867 177.114 176.300 -0.088 0.000 1.257 201 D CA -0.462 53.541 54.000 0.004 0.000 0.831 201 D CB -0.004 40.805 40.800 0.014 0.000 1.043 201 D HN 0.122 nan 8.370 nan 0.000 0.488 202 R N 0.039 120.474 120.500 -0.107 0.000 2.572 202 R HA 0.246 4.575 4.340 -0.018 0.000 0.370 202 R C 1.025 177.209 176.300 -0.194 0.000 1.005 202 R CA -0.206 55.812 56.100 -0.137 0.000 1.146 202 R CB 0.251 30.510 30.300 -0.069 0.000 1.390 202 R HN 0.136 nan 8.270 nan 0.000 0.553 203 M N 0.228 119.680 119.600 -0.246 0.000 2.296 203 M HA -0.035 4.434 4.480 -0.018 0.000 0.265 203 M C 1.885 177.832 176.300 -0.589 0.000 1.064 203 M CA 1.283 56.422 55.300 -0.268 0.000 1.109 203 M CB -0.520 32.020 32.600 -0.101 0.000 1.396 203 M HN 0.161 nan 8.290 nan 0.000 0.430 204 E N 0.343 119.936 120.200 -1.012 0.000 2.072 204 E HA -0.190 4.149 4.350 -0.018 0.000 0.191 204 E C 1.974 178.303 176.600 -0.451 0.000 0.985 204 E CA 0.783 56.532 56.400 -1.085 0.000 0.801 204 E CB 0.011 29.031 29.700 -1.133 0.000 0.750 204 E HN 0.297 nan 8.360 nan 0.000 0.452 205 L N 0.762 121.785 121.223 -0.334 0.000 2.056 205 L HA -0.090 4.239 4.340 -0.018 0.000 0.207 205 L C 2.193 178.963 176.870 -0.168 0.000 1.078 205 L CA 1.299 56.014 54.840 -0.209 0.000 0.749 205 L CB -0.654 41.298 42.059 -0.179 0.000 0.901 205 L HN 0.295 nan 8.230 nan 0.000 0.433 206 L N 0.269 121.383 121.223 -0.182 0.000 2.012 206 L HA -0.152 4.177 4.340 -0.018 0.000 0.210 206 L C 2.537 179.232 176.870 -0.291 0.000 1.073 206 L CA 2.242 56.975 54.840 -0.177 0.000 0.748 206 L CB -1.244 40.778 42.059 -0.062 0.000 0.891 206 L HN 0.296 nan 8.230 nan 0.000 0.431 207 A N -1.404 121.221 122.820 -0.324 0.000 1.908 207 A HA -0.322 3.988 4.320 -0.018 0.000 0.218 207 A C 2.335 179.718 177.584 -0.335 0.000 1.181 207 A CA 2.031 53.730 52.037 -0.564 0.000 0.627 207 A CB -1.306 17.609 19.000 -0.141 0.000 0.818 207 A HN 0.693 nan 8.150 nan 0.000 0.445 208 Y N 0.489 120.612 120.300 -0.296 0.000 2.181 208 Y HA -0.126 4.413 4.550 -0.019 0.000 0.288 208 Y C 1.918 177.660 175.900 -0.264 0.000 1.146 208 Y CA 1.850 59.809 58.100 -0.234 0.000 1.164 208 Y CB -0.217 38.126 38.460 -0.195 0.000 0.982 208 Y HN 0.219 nan 8.280 nan 0.000 0.515 209 L N -0.329 120.763 121.223 -0.218 0.000 2.141 209 L HA -0.187 4.142 4.340 -0.018 0.000 0.209 209 L C 1.933 178.595 176.870 -0.346 0.000 1.094 209 L CA 0.960 55.577 54.840 -0.371 0.000 0.763 209 L CB -0.465 41.253 42.059 -0.567 0.000 0.908 209 L HN 0.271 nan 8.230 nan 0.000 0.437 210 L N -0.273 120.734 121.223 -0.360 0.000 2.591 210 L HA 0.166 4.495 4.340 -0.018 0.000 0.228 210 L C 1.414 178.080 176.870 -0.340 0.000 1.133 210 L CA 0.397 55.036 54.840 -0.335 0.000 0.880 210 L CB -0.472 41.319 42.059 -0.447 0.000 1.033 210 L HN 0.443 nan 8.230 nan 0.000 0.450 211 G N 0.217 108.795 108.800 -0.369 0.000 2.179 211 G HA2 -0.224 3.725 3.960 -0.018 0.000 0.257 211 G HA3 -0.224 3.725 3.960 -0.018 0.000 0.257 211 G C 0.119 174.841 174.900 -0.296 0.000 1.010 211 G CA 0.073 44.988 45.100 -0.307 0.000 0.736 211 G HN 0.362 nan 8.290 nan 0.000 0.513 212 E N -0.510 119.426 120.200 -0.439 0.000 2.243 212 E HA 0.457 4.796 4.350 -0.018 0.000 0.260 212 E C 0.009 176.474 176.600 -0.225 0.000 0.985 212 E CA -0.920 55.176 56.400 -0.505 0.000 0.858 212 E CB 1.390 30.268 29.700 -1.370 0.000 1.210 212 E HN 0.267 nan 8.360 nan 0.000 0.411 213 K N 1.680 122.113 120.400 0.056 0.000 2.248 213 K HA 0.111 4.420 4.320 -0.018 0.000 0.281 213 K C -0.680 176.249 176.600 0.548 0.000 1.054 213 K CA -0.491 55.953 56.287 0.261 0.000 0.903 213 K CB 0.854 33.492 32.500 0.230 0.000 1.077 213 K HN 0.476 nan 8.250 nan 0.000 0.474 214 W N 7.349 128.799 121.300 0.250 0.000 2.322 214 W HA 0.190 4.842 4.660 -0.013 0.000 0.307 214 W C -0.800 175.866 176.519 0.244 0.000 1.220 214 W CA -0.518 56.990 57.345 0.273 0.000 1.210 214 W CB 0.747 30.290 29.460 0.139 0.000 1.223 214 W HN 0.619 nan 8.180 nan 0.000 0.511 215 M N 6.715 126.038 119.600 -0.461 0.000 2.809 215 M HA 0.246 4.715 4.480 -0.018 0.000 0.388 215 M C 0.364 176.182 176.300 -0.804 0.000 1.248 215 M CA 0.144 55.159 55.300 -0.475 0.000 0.885 215 M CB 0.541 33.023 32.600 -0.195 0.000 1.386 215 M HN 0.654 nan 8.290 nan 0.000 0.509 216 G N 1.070 108.873 108.800 -1.662 0.000 2.746 216 G HA2 -0.144 3.805 3.960 -0.018 0.000 0.685 216 G HA3 -0.144 3.805 3.960 -0.018 0.000 0.685 216 G C -2.760 171.570 174.900 -0.951 0.000 1.350 216 G CA -1.193 43.295 45.100 -1.020 0.000 0.837 216 G HN 0.192 nan 8.290 nan 0.000 0.564 217 P HA 0.130 nan 4.420 nan 0.000 0.225 217 P C 0.693 177.743 177.300 -0.416 0.000 1.148 217 P CA 1.149 63.945 63.100 -0.506 0.000 0.779 217 P CB 0.256 31.301 31.700 -1.092 0.000 0.780 218 V N 1.777 121.442 119.914 -0.416 0.000 2.313 218 V HA 0.232 4.341 4.120 -0.018 0.000 0.262 218 V C -2.127 173.721 176.094 -0.409 0.000 1.011 218 V CA -1.845 60.241 62.300 -0.356 0.000 0.858 218 V CB 0.722 32.389 31.823 -0.259 0.000 1.104 218 V HN 0.048 nan 8.190 nan 0.000 0.456 219 P HA 0.230 nan 4.420 nan 0.000 0.272 219 P C -2.471 174.581 177.300 -0.414 0.000 1.230 219 P CA -1.163 61.578 63.100 -0.598 0.000 0.788 219 P CB 0.225 31.246 31.700 -1.131 0.000 0.949 220 P HA 0.004 nan 4.420 nan 0.000 0.267 220 P C 0.873 178.036 177.300 -0.229 0.000 1.209 220 P CA 0.199 63.168 63.100 -0.219 0.000 0.763 220 P CB 0.194 31.796 31.700 -0.164 0.000 0.816 221 T N 2.564 116.997 114.554 -0.201 0.000 2.946 221 T HA -0.059 4.280 4.350 -0.018 0.000 0.271 221 T C 1.074 175.674 174.700 -0.167 0.000 1.104 221 T CA 1.092 63.077 62.100 -0.193 0.000 1.114 221 T CB -0.271 68.500 68.868 -0.161 0.000 0.867 221 T HN 0.303 nan 8.240 nan 0.000 0.513 222 L N 0.000 121.142 121.223 -0.135 0.000 2.949 222 L HA 0.000 4.329 4.340 -0.018 0.000 0.249 222 L CA 0.000 54.779 54.840 -0.102 0.000 0.813 222 L CB 0.000 42.010 42.059 -0.082 0.000 0.961 222 L HN 0.000 nan 8.230 nan 0.000 0.502