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 1qlb_1_B DATA FIRST_RESID 1 DATA SEQUENCE MGRMLTIRVF KYDPQSAVSK PHFQEYKIEE APSMTIFIVL NMIRETYDPD DATA SEQUENCE LNFDFVCRAG ICGSCGMMIN GRPSLACRTL TKDFEDGVIT LLPLPAFKLI DATA SEQUENCE KDLSVDTGNW FNGMSQRVES WIHAQKEHDI SKLEERIEPE VAQEVFELDR DATA SEQUENCE CIECGCCIAA CGTKIMREDF VGAAGLNRVV RFMIDPHDER TDEDYYELIG DATA SEQUENCE DDDGVFGCMT LLACHDVCPK NLPLQSKIAY LRRKMVSVN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.609 32.600 0.016 0.000 1.302 2 G N 3.170 111.980 108.800 0.017 0.000 2.328 2 G HA2 -0.313 3.648 3.960 0.003 0.000 0.256 2 G HA3 -0.313 3.648 3.960 0.003 0.000 0.256 2 G C 0.160 175.070 174.900 0.017 0.000 1.014 2 G CA 0.727 45.837 45.100 0.016 0.000 0.620 2 G HN 0.747 nan 8.290 nan 0.000 0.530 3 R N 0.140 120.651 120.500 0.018 0.000 2.590 3 R HA 0.479 4.821 4.340 0.003 0.000 0.274 3 R C 0.262 176.572 176.300 0.017 0.000 1.061 3 R CA -0.278 55.833 56.100 0.018 0.000 1.081 3 R CB 0.151 30.465 30.300 0.023 0.000 0.984 3 R HN 0.182 nan 8.270 nan 0.000 0.448 4 M N 5.336 124.943 119.600 0.013 0.000 2.108 4 M HA 0.279 4.761 4.480 0.003 0.000 0.354 4 M C -1.329 174.973 176.300 0.003 0.000 1.229 4 M CA -0.257 55.048 55.300 0.008 0.000 1.081 4 M CB 0.932 33.534 32.600 0.004 0.000 1.606 4 M HN 0.473 nan 8.290 nan 0.000 0.467 5 L N 3.794 125.016 121.223 -0.001 0.000 2.325 5 L HA 0.529 4.871 4.340 0.003 0.000 0.279 5 L C 0.033 176.890 176.870 -0.021 0.000 1.054 5 L CA -0.609 54.225 54.840 -0.010 0.000 0.804 5 L CB 1.567 43.618 42.059 -0.014 0.000 1.200 5 L HN 0.567 nan 8.230 nan 0.000 0.436 6 T N 4.046 118.584 114.554 -0.027 0.000 2.770 6 T HA 0.471 4.822 4.350 0.003 0.000 0.297 6 T C -0.109 174.573 174.700 -0.029 0.000 0.997 6 T CA -0.342 61.742 62.100 -0.028 0.000 0.949 6 T CB 0.492 69.340 68.868 -0.034 0.000 0.941 6 T HN 0.164 nan 8.240 nan 0.000 0.457 7 I N 4.144 124.721 120.570 0.010 0.000 2.312 7 I HA 0.370 4.541 4.170 0.003 0.000 0.290 7 I C 0.542 176.727 176.117 0.114 0.000 1.008 7 I CA -0.618 60.704 61.300 0.037 0.000 1.226 7 I CB 0.857 38.888 38.000 0.051 0.000 1.371 7 I HN 0.415 nan 8.210 nan 0.000 0.468 8 R N 5.072 125.606 120.500 0.057 0.000 2.265 8 R HA 0.656 4.997 4.340 0.003 0.000 0.328 8 R C -0.902 175.522 176.300 0.207 0.000 0.969 8 R CA -0.630 55.521 56.100 0.086 0.000 0.832 8 R CB 2.121 32.375 30.300 -0.077 0.000 1.139 8 R HN 0.334 nan 8.270 nan 0.000 0.457 9 V N 4.474 124.590 119.914 0.336 0.000 2.495 9 V HA 0.271 4.392 4.120 0.003 0.000 0.298 9 V C -0.369 175.965 176.094 0.400 0.000 1.031 9 V CA -0.931 61.592 62.300 0.372 0.000 0.871 9 V CB 1.472 33.514 31.823 0.364 0.000 0.988 9 V HN 0.568 nan 8.190 nan 0.000 0.432 10 F N 5.687 125.754 119.950 0.194 0.000 2.504 10 F HA 0.452 4.981 4.527 0.003 0.000 0.369 10 F C 0.262 175.986 175.800 -0.126 0.000 1.082 10 F CA 0.076 57.998 58.000 -0.130 0.000 1.216 10 F CB 0.230 39.161 39.000 -0.114 0.000 1.108 10 F HN 0.411 nan 8.300 nan 0.000 0.554 11 K N 6.296 126.234 120.400 -0.769 0.000 2.378 11 K HA 0.460 4.782 4.320 0.003 0.000 0.252 11 K C -2.036 174.177 176.600 -0.644 0.000 0.931 11 K CA -1.046 54.920 56.287 -0.534 0.000 0.794 11 K CB 2.674 34.878 32.500 -0.494 0.000 1.181 11 K HN 0.650 nan 8.250 nan 0.000 0.425 12 Y N 1.345 121.422 120.300 -0.372 0.000 2.337 12 Y HA 0.110 4.662 4.550 0.002 0.000 0.318 12 Y C -2.127 173.759 175.900 -0.023 0.000 1.258 12 Y CA -1.323 56.643 58.100 -0.223 0.000 1.132 12 Y CB 1.354 39.634 38.460 -0.301 0.000 1.307 12 Y HN 0.616 nan 8.280 nan 0.000 0.428 13 D N 8.551 128.696 120.400 -0.424 0.000 2.472 13 D HA 0.411 5.052 4.640 0.003 0.000 0.234 13 D C -1.968 173.957 176.300 -0.626 0.000 1.088 13 D CA -2.397 51.376 54.000 -0.378 0.000 0.882 13 D CB 1.882 42.582 40.800 -0.166 0.000 1.037 13 D HN 0.341 nan 8.370 nan 0.000 0.520 14 P HA -0.137 nan 4.420 nan 0.000 0.225 14 P C 0.815 177.984 177.300 -0.219 0.000 1.148 14 P CA 0.870 63.670 63.100 -0.500 0.000 0.779 14 P CB 0.501 32.052 31.700 -0.249 0.000 0.780 15 Q N -0.663 119.037 119.800 -0.167 0.000 2.424 15 Q HA 0.080 4.421 4.340 0.003 0.000 0.204 15 Q C 0.864 176.818 176.000 -0.077 0.000 0.933 15 Q CA 0.211 55.960 55.803 -0.089 0.000 0.929 15 Q CB 0.134 28.835 28.738 -0.062 0.000 1.037 15 Q HN 0.097 nan 8.270 nan 0.000 0.511 16 S N -0.544 115.094 115.700 -0.104 0.000 2.480 16 S HA 0.458 4.929 4.470 0.003 0.000 0.286 16 S C 0.690 175.261 174.600 -0.049 0.000 1.180 16 S CA -0.294 57.867 58.200 -0.065 0.000 1.075 16 S CB 1.431 64.594 63.200 -0.061 0.000 0.996 16 S HN 0.293 nan 8.310 nan 0.000 0.487 17 A N 3.905 126.712 122.820 -0.021 0.000 2.014 17 A HA 0.020 4.341 4.320 0.003 0.000 0.218 17 A C 1.735 179.326 177.584 0.011 0.000 1.163 17 A CA 1.540 53.576 52.037 -0.002 0.000 0.652 17 A CB -0.646 18.355 19.000 0.001 0.000 0.808 17 A HN 1.437 nan 8.150 nan 0.000 0.449 18 V N -2.803 117.113 119.914 0.005 0.000 3.647 18 V HA 0.253 4.374 4.120 0.003 0.000 0.279 18 V C 0.785 176.893 176.094 0.023 0.000 1.314 18 V CA 0.420 62.726 62.300 0.011 0.000 1.125 18 V CB -0.778 31.045 31.823 0.000 0.000 0.907 18 V HN 0.311 nan 8.190 nan 0.000 0.434 19 S N 1.349 117.068 115.700 0.033 0.000 2.545 19 S HA 0.519 4.990 4.470 0.003 0.000 0.275 19 S C -0.239 174.488 174.600 0.213 0.000 1.299 19 S CA -0.417 57.830 58.200 0.078 0.000 1.048 19 S CB 0.526 63.722 63.200 -0.006 0.000 0.938 19 S HN 0.698 nan 8.310 nan 0.000 0.496 20 K N 4.368 124.901 120.400 0.221 0.000 2.371 20 K HA 0.489 4.811 4.320 0.003 0.000 0.251 20 K C -2.714 173.998 176.600 0.186 0.000 0.934 20 K CA -2.317 54.079 56.287 0.182 0.000 0.798 20 K CB 1.828 34.350 32.500 0.036 0.000 1.204 20 K HN 0.449 nan 8.250 nan 0.000 0.427 21 P HA -0.007 nan 4.420 nan 0.000 0.271 21 P C -1.177 175.946 177.300 -0.294 0.000 1.226 21 P CA 0.474 63.281 63.100 -0.488 0.000 0.765 21 P CB 0.520 31.735 31.700 -0.808 0.000 0.835 22 H N 0.904 119.637 119.070 -0.562 0.000 2.948 22 H HA 0.463 5.021 4.556 0.003 0.000 0.315 22 H C -1.690 173.336 175.328 -0.502 0.000 1.360 22 H CA -0.887 54.917 56.048 -0.406 0.000 1.125 22 H CB 0.190 29.845 29.762 -0.178 0.000 1.844 22 H HN 0.116 nan 8.280 nan 0.000 0.529 23 F N 0.472 120.374 119.950 -0.079 0.000 2.450 23 F HA 0.425 4.953 4.527 0.002 0.000 0.332 23 F C 0.458 176.241 175.800 -0.028 0.000 1.093 23 F CA -0.492 57.458 58.000 -0.083 0.000 1.003 23 F CB 2.220 41.221 39.000 0.002 0.000 1.151 23 F HN 0.489 nan 8.300 nan 0.000 0.474 24 Q N 2.240 122.128 119.800 0.146 0.000 2.340 24 Q HA 0.377 4.719 4.340 0.003 0.000 0.268 24 Q C -1.312 174.616 176.000 -0.120 0.000 1.031 24 Q CA -0.660 55.135 55.803 -0.013 0.000 0.804 24 Q CB 1.762 30.452 28.738 -0.080 0.000 1.286 24 Q HN 0.659 nan 8.270 nan 0.000 0.448 25 E N 2.204 122.254 120.200 -0.251 0.000 2.214 25 E HA 0.360 4.711 4.350 0.003 0.000 0.274 25 E C -1.444 174.874 176.600 -0.471 0.000 0.977 25 E CA -0.488 55.783 56.400 -0.215 0.000 0.827 25 E CB 1.295 30.927 29.700 -0.113 0.000 1.130 25 E HN 0.444 nan 8.360 nan 0.000 0.394 26 Y N 0.744 120.993 120.300 -0.084 0.000 2.536 26 Y HA 0.396 4.947 4.550 0.003 0.000 0.347 26 Y C -0.253 175.531 175.900 -0.193 0.000 1.000 26 Y CA -1.125 56.868 58.100 -0.178 0.000 1.051 26 Y CB 1.651 39.999 38.460 -0.186 0.000 1.259 26 Y HN 0.225 nan 8.280 nan 0.000 0.468 27 K N 2.203 122.524 120.400 -0.131 0.000 2.425 27 K HA 0.636 4.957 4.320 0.003 0.000 0.259 27 K C -1.937 174.580 176.600 -0.138 0.000 0.978 27 K CA -0.209 56.011 56.287 -0.112 0.000 0.883 27 K CB 0.387 32.827 32.500 -0.099 0.000 1.110 27 K HN 0.538 nan 8.250 nan 0.000 0.436 28 I N 1.677 122.213 120.570 -0.056 0.000 2.608 28 I HA 0.298 4.470 4.170 0.003 0.000 0.295 28 I C -0.240 175.887 176.117 0.018 0.000 1.049 28 I CA -0.684 60.616 61.300 -0.001 0.000 1.063 28 I CB 2.102 40.106 38.000 0.007 0.000 1.248 28 I HN 0.515 nan 8.210 nan 0.000 0.424 29 E N 4.687 124.913 120.200 0.042 0.000 2.194 29 E HA 0.144 4.495 4.350 0.003 0.000 0.284 29 E C -0.349 176.266 176.600 0.024 0.000 1.035 29 E CA -0.410 56.009 56.400 0.031 0.000 0.836 29 E CB 0.752 30.475 29.700 0.038 0.000 1.070 29 E HN 0.580 nan 8.360 nan 0.000 0.401 30 E N 2.693 122.905 120.200 0.020 0.000 2.415 30 E HA 0.262 4.614 4.350 0.003 0.000 0.262 30 E C -1.267 175.344 176.600 0.018 0.000 1.038 30 E CA -0.129 56.283 56.400 0.020 0.000 0.921 30 E CB 0.790 30.506 29.700 0.026 0.000 0.950 30 E HN 0.504 nan 8.360 nan 0.000 0.438 31 A N 4.623 127.452 122.820 0.016 0.000 2.469 31 A HA 0.592 4.913 4.320 0.003 0.000 0.299 31 A C -2.629 174.964 177.584 0.016 0.000 1.098 31 A CA -1.716 50.329 52.037 0.013 0.000 0.737 31 A CB 1.372 20.376 19.000 0.007 0.000 1.312 31 A HN 0.519 nan 8.150 nan 0.000 0.414 32 P HA 0.233 nan 4.420 nan 0.000 0.265 32 P C 0.294 177.605 177.300 0.017 0.000 1.193 32 P CA 1.030 64.139 63.100 0.015 0.000 0.765 32 P CB 0.805 32.512 31.700 0.012 0.000 0.823 33 S N -0.373 115.340 115.700 0.021 0.000 3.261 33 S HA -0.236 4.236 4.470 0.003 0.000 0.287 33 S C 0.431 175.049 174.600 0.030 0.000 1.281 33 S CA 0.635 58.849 58.200 0.025 0.000 1.053 33 S CB -1.862 61.349 63.200 0.020 0.000 1.251 33 S HN 0.665 nan 8.310 nan 0.000 0.659 34 M N 2.712 122.330 119.600 0.029 0.000 2.252 34 M HA 0.194 4.676 4.480 0.003 0.000 0.348 34 M C 0.705 177.029 176.300 0.041 0.000 1.334 34 M CA 0.804 56.118 55.300 0.024 0.000 1.071 34 M CB 0.435 33.044 32.600 0.015 0.000 1.763 34 M HN 0.453 nan 8.290 nan 0.000 0.452 35 T N 1.972 116.550 114.554 0.039 0.000 2.949 35 T HA 0.430 4.782 4.350 0.003 0.000 0.287 35 T C 1.160 175.879 174.700 0.031 0.000 1.034 35 T CA -1.179 60.960 62.100 0.064 0.000 1.018 35 T CB 0.993 69.918 68.868 0.096 0.000 1.135 35 T HN 0.582 nan 8.240 nan 0.000 0.532 36 I N 0.143 120.751 120.570 0.062 0.000 2.454 36 I HA -0.007 4.164 4.170 0.003 0.000 0.254 36 I C 1.969 178.069 176.117 -0.028 0.000 1.156 36 I CA 1.013 62.329 61.300 0.027 0.000 1.433 36 I CB -1.554 36.497 38.000 0.085 0.000 1.082 36 I HN 0.689 nan 8.210 nan 0.000 0.432 37 F N 2.135 121.949 119.950 -0.227 0.000 2.095 37 F HA -0.196 4.333 4.527 0.003 0.000 0.298 37 F C 2.421 177.921 175.800 -0.501 0.000 1.104 37 F CA 1.656 59.234 58.000 -0.703 0.000 1.232 37 F CB -0.458 38.125 39.000 -0.695 0.000 0.987 37 F HN -0.078 nan 8.300 nan 0.000 0.475 38 I N -0.592 119.714 120.570 -0.439 0.000 2.226 38 I HA -0.274 3.897 4.170 0.003 0.000 0.245 38 I C 2.300 178.213 176.117 -0.340 0.000 1.100 38 I CA 1.077 62.110 61.300 -0.445 0.000 1.374 38 I CB -0.562 37.331 38.000 -0.178 0.000 1.057 38 I HN 0.028 nan 8.210 nan 0.000 0.413 39 V N 1.149 120.921 119.914 -0.237 0.000 2.295 39 V HA -0.287 3.834 4.120 0.003 0.000 0.246 39 V C 2.380 178.328 176.094 -0.244 0.000 1.049 39 V CA 1.787 63.979 62.300 -0.181 0.000 1.024 39 V CB -0.491 31.253 31.823 -0.132 0.000 0.648 39 V HN 0.370 nan 8.190 nan 0.000 0.447 40 L N 0.003 121.011 121.223 -0.358 0.000 2.083 40 L HA -0.148 4.194 4.340 0.003 0.000 0.209 40 L C 2.400 179.053 176.870 -0.363 0.000 1.083 40 L CA 1.371 55.912 54.840 -0.498 0.000 0.752 40 L CB -0.658 40.868 42.059 -0.888 0.000 0.899 40 L HN 0.412 nan 8.230 nan 0.000 0.433 41 N N -0.308 118.151 118.700 -0.401 0.000 2.270 41 N HA -0.091 4.651 4.740 0.003 0.000 0.181 41 N C 1.914 177.349 175.510 -0.125 0.000 1.016 41 N CA 1.114 54.038 53.050 -0.210 0.000 0.870 41 N CB 0.027 38.233 38.487 -0.469 0.000 0.979 41 N HN 0.364 nan 8.380 nan 0.000 0.431 42 M N 0.529 120.039 119.600 -0.151 0.000 2.099 42 M HA -0.076 4.406 4.480 0.003 0.000 0.262 42 M C 2.075 178.377 176.300 0.003 0.000 1.067 42 M CA 1.282 56.538 55.300 -0.074 0.000 1.124 42 M CB -0.248 32.333 32.600 -0.032 0.000 1.353 42 M HN 0.041 nan 8.290 nan 0.000 0.410 43 I N -0.380 120.214 120.570 0.041 0.000 2.208 43 I HA -0.350 3.821 4.170 0.003 0.000 0.245 43 I C 2.656 178.829 176.117 0.094 0.000 1.097 43 I CA 1.431 62.796 61.300 0.108 0.000 1.363 43 I CB -0.546 37.313 38.000 -0.235 0.000 1.051 43 I HN 0.335 nan 8.210 nan 0.000 0.413 44 R N 1.398 121.960 120.500 0.104 0.000 2.070 44 R HA -0.198 4.143 4.340 0.003 0.000 0.233 44 R C 2.043 178.377 176.300 0.056 0.000 1.137 44 R CA 1.904 58.087 56.100 0.139 0.000 0.945 44 R CB -0.174 30.275 30.300 0.249 0.000 0.845 44 R HN 0.393 nan 8.270 nan 0.000 0.430 45 E N -0.996 119.211 120.200 0.011 0.000 2.285 45 E HA -0.080 4.271 4.350 0.003 0.000 0.194 45 E C 1.338 177.889 176.600 -0.082 0.000 0.997 45 E CA 1.498 57.879 56.400 -0.032 0.000 0.845 45 E CB 0.397 30.069 29.700 -0.048 0.000 0.782 45 E HN 0.617 nan 8.360 nan 0.000 0.491 46 T N -3.307 111.158 114.554 -0.147 0.000 2.966 46 T HA 0.081 4.433 4.350 0.003 0.000 0.254 46 T C 1.207 175.687 174.700 -0.365 0.000 0.961 46 T CA -0.232 61.681 62.100 -0.311 0.000 0.915 46 T CB -0.025 68.529 68.868 -0.524 0.000 1.186 46 T HN 0.032 nan 8.240 nan 0.000 0.505 47 Y N 1.189 121.522 120.300 0.056 0.000 2.664 47 Y HA 0.511 5.062 4.550 0.002 0.000 0.278 47 Y C 0.154 176.145 175.900 0.153 0.000 1.130 47 Y CA -0.585 57.583 58.100 0.115 0.000 1.260 47 Y CB 0.675 39.244 38.460 0.181 0.000 1.369 47 Y HN 0.243 nan 8.280 nan 0.000 0.499 48 D N 0.109 120.685 120.400 0.293 0.000 2.445 48 D HA 0.199 4.840 4.640 0.003 0.000 0.236 48 D C -2.607 173.789 176.300 0.159 0.000 1.315 48 D CA -1.769 52.380 54.000 0.249 0.000 0.924 48 D CB 1.269 42.313 40.800 0.407 0.000 1.447 48 D HN -0.102 nan 8.370 nan 0.000 0.532 49 P HA 0.003 nan 4.420 nan 0.000 0.247 49 P C 0.558 177.883 177.300 0.041 0.000 1.225 49 P CA 0.391 63.526 63.100 0.059 0.000 0.768 49 P CB 0.548 32.268 31.700 0.034 0.000 1.020 50 D N -0.406 120.038 120.400 0.074 0.000 2.183 50 D HA -0.071 4.570 4.640 0.003 0.000 0.205 50 D C 0.769 177.100 176.300 0.051 0.000 0.962 50 D CA -0.020 54.016 54.000 0.059 0.000 0.849 50 D CB -0.447 40.404 40.800 0.086 0.000 0.978 50 D HN -0.062 nan 8.370 nan 0.000 0.488 51 L N 1.648 122.933 121.223 0.103 0.000 2.601 51 L HA 0.107 4.448 4.340 0.003 0.000 0.277 51 L C -0.817 176.061 176.870 0.014 0.000 1.219 51 L CA 0.458 55.378 54.840 0.133 0.000 0.915 51 L CB 0.051 42.254 42.059 0.240 0.000 1.160 51 L HN 0.007 nan 8.230 nan 0.000 0.494 52 N N 5.146 123.861 118.700 0.025 0.000 2.438 52 N HA 0.713 5.455 4.740 0.003 0.000 0.282 52 N C -1.141 174.396 175.510 0.044 0.000 1.037 52 N CA -0.083 52.907 53.050 -0.099 0.000 0.942 52 N CB 0.989 39.453 38.487 -0.038 0.000 1.136 52 N HN 0.450 nan 8.380 nan 0.000 0.481 53 F N -1.733 118.229 119.950 0.019 0.000 2.713 53 F HA 0.540 5.069 4.527 0.002 0.000 0.311 53 F C -1.593 174.156 175.800 -0.085 0.000 1.141 53 F CA -1.190 56.782 58.000 -0.045 0.000 0.939 53 F CB 1.418 40.408 39.000 -0.017 0.000 1.325 53 F HN 0.111 nan 8.300 nan 0.000 0.453 54 D N 1.783 122.200 120.400 0.028 0.000 2.481 54 D HA 0.460 5.101 4.640 0.003 0.000 0.246 54 D C -1.551 174.619 176.300 -0.218 0.000 1.109 54 D CA 0.158 54.131 54.000 -0.045 0.000 0.845 54 D CB 2.144 42.901 40.800 -0.071 0.000 1.160 54 D HN 0.298 nan 8.370 nan 0.000 0.534 55 F N 0.844 120.938 119.950 0.240 0.000 2.577 55 F HA 0.380 4.909 4.527 0.002 0.000 0.318 55 F C 0.874 176.731 175.800 0.095 0.000 1.065 55 F CA -0.691 57.420 58.000 0.185 0.000 0.929 55 F CB 2.031 41.248 39.000 0.362 0.000 1.237 55 F HN 0.080 nan 8.300 nan 0.000 0.468 56 V N -0.348 119.699 119.914 0.221 0.000 4.478 56 V HA -0.099 4.023 4.120 0.003 0.000 0.161 56 V C 1.549 177.655 176.094 0.021 0.000 1.207 56 V CA 0.679 63.039 62.300 0.100 0.000 1.271 56 V CB 0.415 32.267 31.823 0.047 0.000 1.593 56 V HN 0.947 nan 8.190 nan 0.000 0.573 57 C N 1.842 121.130 119.300 -0.020 0.000 2.485 57 C HA 0.188 4.650 4.460 0.003 0.000 0.277 57 C C 1.964 176.848 174.990 -0.177 0.000 1.376 57 C CA 0.547 59.522 59.018 -0.072 0.000 1.759 57 C CB -0.914 26.794 27.740 -0.052 0.000 1.970 57 C HN 0.874 nan 8.230 nan 0.000 0.509 58 R N 0.707 121.049 120.500 -0.265 0.000 3.847 58 R HA -0.215 4.126 4.340 0.003 0.000 0.304 58 R C 0.252 176.371 176.300 -0.302 0.000 1.203 58 R CA 1.548 57.322 56.100 -0.543 0.000 0.835 58 R CB -2.696 26.831 30.300 -1.289 0.000 1.253 58 R HN 1.114 nan 8.270 nan 0.000 0.516 59 A N -0.128 122.598 122.820 -0.157 0.000 2.609 59 A HA 0.653 4.975 4.320 0.003 0.000 0.286 59 A C 1.609 179.160 177.584 -0.055 0.000 1.138 59 A CA 0.283 52.264 52.037 -0.094 0.000 0.960 59 A CB 0.142 19.098 19.000 -0.074 0.000 1.208 59 A HN 1.508 nan 8.150 nan 0.000 0.541 60 G N -0.585 108.188 108.800 -0.045 0.000 2.203 60 G HA2 -0.281 3.680 3.960 0.003 0.000 0.263 60 G HA3 -0.281 3.680 3.960 0.003 0.000 0.263 60 G C 0.544 175.427 174.900 -0.029 0.000 1.012 60 G CA 0.926 46.012 45.100 -0.024 0.000 0.749 60 G HN 0.591 nan 8.290 nan 0.000 0.512 61 I N -0.337 120.212 120.570 -0.034 0.000 4.139 61 I HA 0.169 4.340 4.170 0.003 0.000 0.320 61 I C 2.466 178.558 176.117 -0.042 0.000 1.290 61 I CA 1.076 62.356 61.300 -0.034 0.000 1.253 61 I CB 0.330 38.314 38.000 -0.026 0.000 1.122 61 I HN 0.593 nan 8.210 nan 0.000 0.421 62 C N -0.708 118.566 119.300 -0.043 0.000 2.735 62 C HA 0.587 5.049 4.460 0.003 0.000 0.271 62 C C 1.904 176.849 174.990 -0.075 0.000 1.281 62 C CA 0.162 59.149 59.018 -0.051 0.000 1.719 62 C CB -0.576 27.142 27.740 -0.036 0.000 2.024 62 C HN 0.626 nan 8.230 nan 0.000 0.566 63 G N 1.242 109.999 108.800 -0.072 0.000 2.143 63 G HA2 -0.317 3.645 3.960 0.003 0.000 0.248 63 G HA3 -0.317 3.645 3.960 0.003 0.000 0.248 63 G C 0.989 175.828 174.900 -0.102 0.000 0.991 63 G CA 1.005 46.047 45.100 -0.096 0.000 0.689 63 G HN 0.931 nan 8.290 nan 0.000 0.522 64 S N -0.770 114.883 115.700 -0.078 0.000 2.425 64 S HA -0.021 4.450 4.470 0.003 0.000 0.225 64 S C 2.335 176.850 174.600 -0.142 0.000 1.024 64 S CA 1.931 60.077 58.200 -0.091 0.000 0.951 64 S CB -0.505 62.665 63.200 -0.050 0.000 0.796 64 S HN 1.459 nan 8.310 nan 0.000 0.498 65 C N 2.263 121.477 119.300 -0.145 0.000 2.396 65 C HA 0.678 5.140 4.460 0.003 0.000 0.334 65 C C 1.253 176.154 174.990 -0.148 0.000 1.313 65 C CA -1.196 57.667 59.018 -0.260 0.000 1.719 65 C CB -1.969 25.630 27.740 -0.235 0.000 1.893 65 C HN 0.455 nan 8.230 nan 0.000 0.589 66 G N 1.839 110.575 108.800 -0.107 0.000 2.398 66 G HA2 0.519 4.481 3.960 0.003 0.000 0.246 66 G HA3 0.519 4.481 3.960 0.003 0.000 0.246 66 G C -0.565 174.301 174.900 -0.058 0.000 1.289 66 G CA 0.090 45.155 45.100 -0.058 0.000 0.869 66 G HN 0.906 nan 8.290 nan 0.000 0.543 67 M N 1.174 120.763 119.600 -0.018 0.000 2.895 67 M HA 0.468 4.950 4.480 0.003 0.000 0.271 67 M C -1.067 175.242 176.300 0.016 0.000 1.174 67 M CA -1.151 54.144 55.300 -0.010 0.000 0.816 67 M CB 1.689 34.278 32.600 -0.020 0.000 1.647 67 M HN 0.185 nan 8.290 nan 0.000 0.506 68 M N 2.828 122.436 119.600 0.014 0.000 2.143 68 M HA 0.462 4.944 4.480 0.003 0.000 0.348 68 M C -1.031 175.291 176.300 0.036 0.000 1.375 68 M CA 0.006 55.323 55.300 0.028 0.000 1.124 68 M CB -0.337 32.272 32.600 0.016 0.000 1.669 68 M HN 0.613 nan 8.290 nan 0.000 0.469 69 I N 4.622 125.225 120.570 0.055 0.000 2.405 69 I HA 0.207 4.379 4.170 0.003 0.000 0.280 69 I C -0.031 176.139 176.117 0.088 0.000 1.027 69 I CA -0.539 60.789 61.300 0.047 0.000 1.161 69 I CB 0.640 38.690 38.000 0.084 0.000 1.300 69 I HN 0.663 nan 8.210 nan 0.000 0.463 70 N N 5.002 123.725 118.700 0.039 0.000 2.740 70 N HA -0.192 4.550 4.740 0.003 0.000 0.248 70 N C 0.847 176.408 175.510 0.085 0.000 1.062 70 N CA 1.406 54.501 53.050 0.074 0.000 0.704 70 N CB -0.899 37.701 38.487 0.189 0.000 0.968 70 N HN 1.104 nan 8.380 nan 0.000 0.547 71 G N -2.101 106.735 108.800 0.060 0.000 2.217 71 G HA2 -0.326 3.635 3.960 0.003 0.000 0.246 71 G HA3 -0.326 3.635 3.960 0.003 0.000 0.246 71 G C -0.040 174.891 174.900 0.052 0.000 0.990 71 G CA 0.375 45.506 45.100 0.051 0.000 0.627 71 G HN 0.386 nan 8.290 nan 0.000 0.522 72 R N 0.586 121.126 120.500 0.067 0.000 2.494 72 R HA 0.508 4.849 4.340 0.003 0.000 0.305 72 R C -2.933 173.403 176.300 0.061 0.000 0.959 72 R CA -2.353 53.784 56.100 0.062 0.000 0.864 72 R CB 1.495 31.836 30.300 0.069 0.000 1.159 72 R HN 0.061 nan 8.270 nan 0.000 0.446 73 P HA 0.145 nan 4.420 nan 0.000 0.270 73 P C -0.850 176.480 177.300 0.051 0.000 1.242 73 P CA 0.333 63.463 63.100 0.050 0.000 0.768 73 P CB 0.782 32.514 31.700 0.054 0.000 0.820 74 S N 2.339 118.070 115.700 0.052 0.000 2.638 74 S HA 0.484 4.956 4.470 0.003 0.000 0.274 74 S C -0.749 173.879 174.600 0.048 0.000 1.157 74 S CA -0.926 57.307 58.200 0.055 0.000 0.826 74 S CB 0.938 64.188 63.200 0.083 0.000 1.139 74 S HN 0.170 nan 8.310 nan 0.000 0.474 75 L N 2.129 123.382 121.223 0.049 0.000 2.283 75 L HA 0.377 4.718 4.340 0.003 0.000 0.287 75 L C 1.507 178.438 176.870 0.102 0.000 1.073 75 L CA -0.529 54.342 54.840 0.052 0.000 0.822 75 L CB 0.658 42.739 42.059 0.037 0.000 1.186 75 L HN 1.023 nan 8.230 nan 0.000 0.436 76 A N 2.795 125.696 122.820 0.136 0.000 1.978 76 A HA -0.210 4.112 4.320 0.003 0.000 0.220 76 A C 2.190 179.950 177.584 0.292 0.000 1.170 76 A CA 1.910 54.085 52.037 0.230 0.000 0.636 76 A CB -0.764 18.414 19.000 0.297 0.000 0.810 76 A HN 0.989 nan 8.150 nan 0.000 0.448 77 C N -0.884 118.601 119.300 0.310 0.000 2.456 77 C HA 0.180 4.641 4.460 0.003 0.000 0.279 77 C C 2.122 177.156 174.990 0.073 0.000 1.427 77 C CA 0.584 59.696 59.018 0.157 0.000 1.778 77 C CB -1.463 26.291 27.740 0.023 0.000 1.842 77 C HN 0.712 nan 8.230 nan 0.000 0.531 78 R N 0.254 120.802 120.500 0.081 0.000 2.509 78 R HA 0.255 4.597 4.340 0.003 0.000 0.300 78 R C -0.177 176.169 176.300 0.076 0.000 0.985 78 R CA 0.046 56.178 56.100 0.055 0.000 1.092 78 R CB -0.586 29.733 30.300 0.033 0.000 1.237 78 R HN 0.273 nan 8.270 nan 0.000 0.546 79 T N 2.151 116.774 114.554 0.114 0.000 2.738 79 T HA 0.351 4.703 4.350 0.003 0.000 0.298 79 T C -0.332 174.470 174.700 0.170 0.000 0.962 79 T CA -0.453 61.741 62.100 0.157 0.000 0.972 79 T CB 0.985 69.973 68.868 0.200 0.000 0.928 79 T HN 0.132 nan 8.240 nan 0.000 0.474 80 L N 3.592 124.912 121.223 0.161 0.000 2.305 80 L HA 0.260 4.602 4.340 0.003 0.000 0.281 80 L C 2.204 179.231 176.870 0.262 0.000 1.085 80 L CA -0.633 54.296 54.840 0.148 0.000 0.813 80 L CB 1.098 43.205 42.059 0.079 0.000 1.157 80 L HN 0.780 nan 8.230 nan 0.000 0.436 81 T N -1.262 113.423 114.554 0.218 0.000 2.833 81 T HA -0.228 4.124 4.350 0.003 0.000 0.269 81 T C 1.685 176.567 174.700 0.304 0.000 1.054 81 T CA 1.215 63.481 62.100 0.276 0.000 1.135 81 T CB -0.142 68.790 68.868 0.106 0.000 0.869 81 T HN 0.622 nan 8.240 nan 0.000 0.466 82 K N 1.385 121.880 120.400 0.158 0.000 2.218 82 K HA -0.186 4.136 4.320 0.003 0.000 0.205 82 K C 0.855 177.483 176.600 0.046 0.000 1.046 82 K CA 1.795 58.135 56.287 0.088 0.000 0.933 82 K CB -0.319 32.209 32.500 0.047 0.000 0.728 82 K HN 0.345 nan 8.250 nan 0.000 0.454 83 D N -0.150 120.244 120.400 -0.010 0.000 2.319 83 D HA 0.003 4.645 4.640 0.003 0.000 0.230 83 D C -0.710 175.295 176.300 -0.493 0.000 1.094 83 D CA 0.434 54.283 54.000 -0.251 0.000 0.856 83 D CB -0.025 40.559 40.800 -0.360 0.000 0.915 83 D HN 0.102 nan 8.370 nan 0.000 0.517 84 F N 0.708 120.661 119.950 0.004 0.000 2.434 84 F HA 0.165 4.693 4.527 0.002 0.000 0.367 84 F C 1.527 177.327 175.800 0.001 0.000 1.093 84 F CA -0.926 57.076 58.000 0.003 0.000 1.085 84 F CB 1.687 40.689 39.000 0.003 0.000 1.322 84 F HN -0.313 nan 8.300 nan 0.000 0.452 85 E N 1.647 121.902 120.200 0.092 0.000 2.065 85 E HA -0.252 4.099 4.350 0.003 0.000 0.201 85 E C 1.221 177.865 176.600 0.074 0.000 1.016 85 E CA 2.300 58.736 56.400 0.061 0.000 0.818 85 E CB 0.022 29.738 29.700 0.027 0.000 0.749 85 E HN 0.621 nan 8.360 nan 0.000 0.453 86 D N -1.045 119.407 120.400 0.087 0.000 2.221 86 D HA -0.022 4.620 4.640 0.003 0.000 0.204 86 D C 1.332 177.665 176.300 0.056 0.000 0.982 86 D CA 1.663 55.701 54.000 0.063 0.000 0.857 86 D CB -0.368 40.468 40.800 0.060 0.000 0.934 86 D HN 0.451 nan 8.370 nan 0.000 0.475 87 G N -0.888 107.963 108.800 0.084 0.000 2.162 87 G HA2 -0.267 3.695 3.960 0.003 0.000 0.260 87 G HA3 -0.267 3.695 3.960 0.003 0.000 0.260 87 G C 0.119 175.023 174.900 0.006 0.000 0.976 87 G CA 0.353 45.484 45.100 0.051 0.000 0.655 87 G HN 0.324 nan 8.290 nan 0.000 0.533 88 V N 1.570 121.485 119.914 0.001 0.000 2.357 88 V HA 0.650 4.771 4.120 0.003 0.000 0.284 88 V C 0.329 176.354 176.094 -0.114 0.000 1.018 88 V CA -0.623 61.649 62.300 -0.046 0.000 0.841 88 V CB 1.543 33.347 31.823 -0.032 0.000 0.991 88 V HN 0.307 nan 8.190 nan 0.000 0.437 89 I N 3.828 124.291 120.570 -0.179 0.000 2.418 89 I HA 0.441 4.612 4.170 0.003 0.000 0.287 89 I C -0.000 176.015 176.117 -0.170 0.000 1.008 89 I CA -0.205 60.914 61.300 -0.302 0.000 1.104 89 I CB 2.188 39.914 38.000 -0.457 0.000 1.264 89 I HN 0.460 nan 8.210 nan 0.000 0.438 90 T N 7.276 121.745 114.554 -0.140 0.000 2.771 90 T HA 0.576 4.927 4.350 0.003 0.000 0.281 90 T C -0.228 174.469 174.700 -0.005 0.000 0.982 90 T CA -0.444 61.617 62.100 -0.064 0.000 0.978 90 T CB 0.883 69.695 68.868 -0.093 0.000 0.930 90 T HN 0.275 nan 8.240 nan 0.000 0.447 91 L N 4.630 125.896 121.223 0.072 0.000 2.313 91 L HA 0.630 4.972 4.340 0.003 0.000 0.283 91 L C -0.568 176.406 176.870 0.172 0.000 1.013 91 L CA -0.810 54.084 54.840 0.089 0.000 0.816 91 L CB 1.121 43.221 42.059 0.069 0.000 1.236 91 L HN 0.370 nan 8.230 nan 0.000 0.419 92 L N 4.535 125.816 121.223 0.097 0.000 2.354 92 L HA 0.642 4.983 4.340 0.003 0.000 0.264 92 L C -2.309 174.521 176.870 -0.066 0.000 1.008 92 L CA -1.971 52.880 54.840 0.017 0.000 0.819 92 L CB 2.756 44.807 42.059 -0.014 0.000 1.339 92 L HN 0.350 nan 8.230 nan 0.000 0.420 93 P HA 0.131 nan 4.420 nan 0.000 0.274 93 P C -0.727 176.517 177.300 -0.094 0.000 1.237 93 P CA -0.406 62.623 63.100 -0.118 0.000 0.793 93 P CB 0.843 32.450 31.700 -0.155 0.000 0.977 94 L N 3.059 124.269 121.223 -0.022 0.000 2.499 94 L HA 0.140 4.482 4.340 0.003 0.000 0.273 94 L C -1.360 175.553 176.870 0.071 0.000 1.195 94 L CA -1.387 53.483 54.840 0.049 0.000 0.882 94 L CB -0.233 41.898 42.059 0.120 0.000 1.133 94 L HN 0.305 nan 8.230 nan 0.000 0.483 95 P HA 0.177 nan 4.420 nan 0.000 0.276 95 P C 0.068 177.317 177.300 -0.085 0.000 1.261 95 P CA -0.038 63.039 63.100 -0.039 0.000 0.800 95 P CB 1.328 32.989 31.700 -0.064 0.000 1.066 96 A N -1.794 120.915 122.820 -0.185 0.000 3.021 96 A HA -0.193 4.128 4.320 0.003 0.000 0.257 96 A C -0.267 176.906 177.584 -0.686 0.000 1.277 96 A CA 0.956 52.743 52.037 -0.418 0.000 1.012 96 A CB -2.790 15.883 19.000 -0.546 0.000 1.147 96 A HN 0.378 nan 8.150 nan 0.000 0.861 97 F N -0.743 119.100 119.950 -0.177 0.000 2.588 97 F HA 0.561 5.089 4.527 0.002 0.000 0.314 97 F C 0.357 176.122 175.800 -0.058 0.000 1.069 97 F CA -0.618 57.293 58.000 -0.149 0.000 0.931 97 F CB 1.390 40.319 39.000 -0.120 0.000 1.260 97 F HN 0.168 nan 8.300 nan 0.000 0.465 98 K N 2.437 122.956 120.400 0.199 0.000 2.436 98 K HA 0.242 4.564 4.320 0.003 0.000 0.282 98 K C -0.749 175.924 176.600 0.122 0.000 1.044 98 K CA -0.396 55.970 56.287 0.132 0.000 1.028 98 K CB 0.346 32.923 32.500 0.129 0.000 0.919 98 K HN 0.596 nan 8.250 nan 0.000 0.474 99 L N 6.317 127.602 121.223 0.103 0.000 2.367 99 L HA 0.156 4.498 4.340 0.003 0.000 0.275 99 L C 0.510 177.428 176.870 0.080 0.000 1.129 99 L CA 0.489 55.389 54.840 0.100 0.000 0.839 99 L CB 0.708 42.852 42.059 0.142 0.000 1.133 99 L HN 0.790 nan 8.230 nan 0.000 0.453 100 I N 2.483 123.091 120.570 0.063 0.000 2.726 100 I HA 0.198 4.369 4.170 0.003 0.000 0.243 100 I C 0.337 176.468 176.117 0.024 0.000 1.082 100 I CA 0.054 61.374 61.300 0.034 0.000 1.447 100 I CB 0.048 38.062 38.000 0.023 0.000 1.250 100 I HN 0.559 nan 8.210 nan 0.000 0.453 101 K N 0.485 120.914 120.400 0.048 0.000 2.583 101 K HA 0.144 4.465 4.320 0.003 0.000 0.260 101 K C -1.223 175.451 176.600 0.123 0.000 0.931 101 K CA -0.461 55.860 56.287 0.057 0.000 0.849 101 K CB 1.412 33.915 32.500 0.005 0.000 1.347 101 K HN 0.144 nan 8.250 nan 0.000 0.425 102 D N 1.154 121.679 120.400 0.208 0.000 4.207 102 D HA -0.315 4.326 4.640 0.003 0.000 0.160 102 D C 0.855 177.333 176.300 0.297 0.000 0.724 102 D CA 2.242 56.416 54.000 0.291 0.000 1.104 102 D CB -0.542 40.371 40.800 0.188 0.000 0.509 102 D HN 0.556 nan 8.370 nan 0.000 0.475 103 L N 0.043 121.390 121.223 0.206 0.000 2.607 103 L HA 0.206 4.547 4.340 0.003 0.000 0.228 103 L C 0.903 177.817 176.870 0.073 0.000 1.123 103 L CA 0.024 54.946 54.840 0.136 0.000 0.890 103 L CB 0.364 42.516 42.059 0.155 0.000 1.103 103 L HN 0.023 nan 8.230 nan 0.000 0.468 104 S N 1.108 116.851 115.700 0.072 0.000 2.438 104 S HA 0.539 5.011 4.470 0.003 0.000 0.293 104 S C -0.296 174.317 174.600 0.021 0.000 1.141 104 S CA -0.628 57.587 58.200 0.025 0.000 1.080 104 S CB 0.859 64.067 63.200 0.012 0.000 0.978 104 S HN 0.092 nan 8.310 nan 0.000 0.479 105 V N 1.988 121.896 119.914 -0.009 0.000 3.074 105 V HA 0.654 4.775 4.120 0.003 0.000 0.314 105 V C -0.616 175.471 176.094 -0.012 0.000 1.117 105 V CA -1.098 61.206 62.300 0.007 0.000 1.014 105 V CB 1.925 33.755 31.823 0.011 0.000 1.057 105 V HN 0.710 nan 8.190 nan 0.000 0.438 106 D N 1.385 121.813 120.400 0.046 0.000 2.441 106 D HA 0.333 4.975 4.640 0.003 0.000 0.221 106 D C 0.629 176.969 176.300 0.066 0.000 1.156 106 D CA 0.465 54.505 54.000 0.067 0.000 0.896 106 D CB 1.328 42.199 40.800 0.119 0.000 1.028 106 D HN 0.784 nan 8.370 nan 0.000 0.509 107 T N 1.415 115.926 114.554 -0.071 0.000 3.021 107 T HA 0.109 4.460 4.350 0.003 0.000 0.245 107 T C 1.764 176.628 174.700 0.273 0.000 1.028 107 T CA 1.047 63.036 62.100 -0.187 0.000 1.139 107 T CB -0.008 68.620 68.868 -0.399 0.000 0.884 107 T HN 0.482 nan 8.240 nan 0.000 0.457 108 G N 2.029 110.936 108.800 0.178 0.000 2.476 108 G HA2 -0.244 3.718 3.960 0.003 0.000 0.218 108 G HA3 -0.244 3.718 3.960 0.003 0.000 0.218 108 G C 1.612 176.663 174.900 0.251 0.000 1.164 108 G CA 0.808 46.035 45.100 0.210 0.000 0.768 108 G HN 0.440 nan 8.290 nan 0.000 0.560 109 N N -0.513 118.311 118.700 0.206 0.000 2.331 109 N HA -0.081 4.661 4.740 0.003 0.000 0.180 109 N C 1.710 177.332 175.510 0.188 0.000 1.019 109 N CA 0.907 54.058 53.050 0.168 0.000 0.881 109 N CB -0.269 38.295 38.487 0.129 0.000 0.972 109 N HN 0.652 nan 8.380 nan 0.000 0.435 110 W N 1.009 122.395 121.300 0.144 0.000 2.409 110 W HA 0.012 4.674 4.660 0.003 0.000 0.299 110 W C 1.619 178.156 176.519 0.029 0.000 1.203 110 W CA 0.797 58.193 57.345 0.085 0.000 1.298 110 W CB -0.541 29.015 29.460 0.160 0.000 1.127 110 W HN -0.142 nan 8.180 nan 0.000 0.528 111 F N 1.444 121.509 119.950 0.192 0.000 2.171 111 F HA -0.233 4.295 4.527 0.002 0.000 0.300 111 F C 2.236 177.946 175.800 -0.150 0.000 1.090 111 F CA 1.835 59.817 58.000 -0.030 0.000 1.293 111 F CB -1.039 38.067 39.000 0.177 0.000 1.013 111 F HN -0.123 nan 8.300 nan 0.000 0.486 112 N N 0.086 118.852 118.700 0.111 0.000 2.120 112 N HA -0.112 4.630 4.740 0.003 0.000 0.188 112 N C 2.238 177.719 175.510 -0.047 0.000 1.024 112 N CA 1.348 54.430 53.050 0.053 0.000 0.852 112 N CB -1.084 37.443 38.487 0.068 0.000 1.003 112 N HN 0.321 nan 8.380 nan 0.000 0.424 113 G N 1.136 109.845 108.800 -0.153 0.000 2.418 113 G HA2 -0.235 3.726 3.960 0.003 0.000 0.217 113 G HA3 -0.235 3.726 3.960 0.003 0.000 0.217 113 G C 1.461 176.170 174.900 -0.319 0.000 1.158 113 G CA 0.635 45.608 45.100 -0.211 0.000 0.771 113 G HN 0.231 nan 8.290 nan 0.000 0.545 114 M N 1.015 120.271 119.600 -0.573 0.000 2.086 114 M HA -0.098 4.383 4.480 0.003 0.000 0.261 114 M C 2.589 178.730 176.300 -0.265 0.000 1.067 114 M CA 1.897 56.845 55.300 -0.586 0.000 1.116 114 M CB -0.367 31.652 32.600 -0.968 0.000 1.348 114 M HN 0.224 nan 8.290 nan 0.000 0.407 115 S N 0.649 116.269 115.700 -0.134 0.000 2.383 115 S HA -0.214 4.258 4.470 0.003 0.000 0.229 115 S C 1.747 176.322 174.600 -0.042 0.000 1.030 115 S CA 1.536 59.724 58.200 -0.021 0.000 1.002 115 S CB -0.313 62.944 63.200 0.096 0.000 0.829 115 S HN 0.597 nan 8.310 nan 0.000 0.467 116 Q N 0.176 119.977 119.800 0.002 0.000 2.137 116 Q HA 0.035 4.377 4.340 0.003 0.000 0.198 116 Q C 2.410 178.370 176.000 -0.065 0.000 0.960 116 Q CA 0.670 56.522 55.803 0.082 0.000 0.847 116 Q CB -0.097 28.714 28.738 0.121 0.000 0.915 116 Q HN 0.404 nan 8.270 nan 0.000 0.448 117 R N 0.682 121.110 120.500 -0.120 0.000 2.105 117 R HA -0.122 4.219 4.340 0.003 0.000 0.239 117 R C 1.787 177.985 176.300 -0.171 0.000 1.135 117 R CA 1.637 57.655 56.100 -0.136 0.000 0.967 117 R CB 0.051 30.251 30.300 -0.167 0.000 0.861 117 R HN 0.282 nan 8.270 nan 0.000 0.442 118 V N -1.778 118.006 119.914 -0.216 0.000 3.542 118 V HA 0.205 4.326 4.120 0.003 0.000 0.296 118 V C -0.396 175.444 176.094 -0.423 0.000 1.364 118 V CA -0.083 62.077 62.300 -0.233 0.000 1.118 118 V CB -0.335 31.396 31.823 -0.153 0.000 0.972 118 V HN 0.315 nan 8.190 nan 0.000 0.430 119 E N 0.690 120.514 120.200 -0.628 0.000 2.222 119 E HA -0.228 4.124 4.350 0.003 0.000 0.189 119 E C 0.431 176.109 176.600 -1.536 0.000 1.415 119 E CA 0.750 56.273 56.400 -1.461 0.000 0.689 119 E CB -1.498 27.624 29.700 -0.964 0.000 1.107 119 E HN 0.701 nan 8.360 nan 0.000 0.350 120 S N 1.079 116.217 115.700 -0.937 0.000 4.117 120 S HA 0.232 4.704 4.470 0.003 0.000 0.191 120 S C -0.603 173.832 174.600 -0.275 0.000 1.308 120 S CA -0.131 57.763 58.200 -0.511 0.000 0.906 120 S CB -0.584 62.647 63.200 0.052 0.000 1.565 120 S HN 0.414 nan 8.310 nan 0.000 0.439 121 W N 1.875 122.803 121.300 -0.622 0.000 3.153 121 W HA 0.530 5.191 4.660 0.001 0.000 0.316 121 W C -1.361 175.058 176.519 -0.167 0.000 1.255 121 W CA -1.370 55.850 57.345 -0.208 0.000 1.192 121 W CB 0.091 29.489 29.460 -0.103 0.000 1.400 121 W HN -0.138 nan 8.180 nan 0.000 0.568 122 I N 3.331 124.156 120.570 0.425 0.000 2.668 122 I HA 0.003 4.175 4.170 0.003 0.000 0.285 122 I C 0.410 176.741 176.117 0.356 0.000 1.168 122 I CA 0.151 61.696 61.300 0.408 0.000 1.424 122 I CB -0.412 37.787 38.000 0.333 0.000 1.377 122 I HN 0.561 nan 8.210 nan 0.000 0.560 123 H N 5.714 124.878 119.070 0.157 0.000 2.581 123 H HA 0.639 5.196 4.556 0.002 0.000 0.308 123 H C -0.390 175.008 175.328 0.117 0.000 1.040 123 H CA -0.669 55.455 56.048 0.127 0.000 1.231 123 H CB 1.571 31.347 29.762 0.024 0.000 1.396 123 H HN 0.717 nan 8.280 nan 0.000 0.467 124 A N 3.271 126.201 122.820 0.185 0.000 2.455 124 A HA 0.183 4.505 4.320 0.003 0.000 0.300 124 A C 0.666 178.308 177.584 0.095 0.000 1.040 124 A CA -0.723 51.401 52.037 0.145 0.000 0.697 124 A CB 1.904 20.998 19.000 0.158 0.000 1.265 124 A HN 0.783 nan 8.150 nan 0.000 0.407 125 Q N 0.820 120.666 119.800 0.078 0.000 2.002 125 Q HA -0.158 4.184 4.340 0.003 0.000 0.204 125 Q C 0.537 176.562 176.000 0.041 0.000 0.988 125 Q CA 1.973 57.807 55.803 0.051 0.000 0.843 125 Q CB -0.279 28.483 28.738 0.040 0.000 0.908 125 Q HN 0.771 nan 8.270 nan 0.000 0.420 126 K N 0.881 121.307 120.400 0.043 0.000 2.118 126 K HA 0.355 4.677 4.320 0.003 0.000 0.254 126 K C -0.830 175.802 176.600 0.053 0.000 0.961 126 K CA -0.551 55.755 56.287 0.032 0.000 0.876 126 K CB 1.567 34.073 32.500 0.010 0.000 1.077 126 K HN -0.139 nan 8.250 nan 0.000 0.440 127 E N 2.459 122.688 120.200 0.048 0.000 2.115 127 E HA 0.018 4.369 4.350 0.003 0.000 0.282 127 E C -0.754 175.910 176.600 0.105 0.000 0.987 127 E CA -0.707 55.738 56.400 0.074 0.000 0.797 127 E CB 0.563 30.293 29.700 0.049 0.000 1.086 127 E HN 0.525 nan 8.360 nan 0.000 0.397 128 H N 3.713 122.810 119.070 0.045 0.000 2.815 128 H HA -0.020 4.539 4.556 0.005 0.000 0.350 128 H C -0.645 174.702 175.328 0.031 0.000 1.080 128 H CA 0.144 56.219 56.048 0.044 0.000 1.433 128 H CB 0.913 30.713 29.762 0.063 0.000 1.432 128 H HN 0.576 nan 8.280 nan 0.000 0.592 129 D N 4.177 124.885 120.400 0.514 0.000 2.358 129 D HA -0.039 4.602 4.640 0.003 0.000 0.258 129 D C 1.577 177.978 176.300 0.169 0.000 1.223 129 D CA -0.274 53.882 54.000 0.258 0.000 0.886 129 D CB 0.243 41.152 40.800 0.180 0.000 1.120 129 D HN 0.682 nan 8.370 nan 0.000 0.482 130 I N 1.337 121.944 120.570 0.061 0.000 3.444 130 I HA -0.064 4.108 4.170 0.003 0.000 0.287 130 I C 1.242 177.357 176.117 -0.004 0.000 1.302 130 I CA 0.245 61.540 61.300 -0.008 0.000 1.368 130 I CB -0.146 37.849 38.000 -0.009 0.000 1.048 130 I HN 0.147 nan 8.210 nan 0.000 0.487 131 S N -0.347 115.368 115.700 0.024 0.000 2.556 131 S HA 0.283 4.755 4.470 0.003 0.000 0.216 131 S C 0.633 175.250 174.600 0.028 0.000 0.970 131 S CA -0.526 57.686 58.200 0.020 0.000 0.912 131 S CB 0.019 63.233 63.200 0.024 0.000 0.790 131 S HN 0.453 nan 8.310 nan 0.000 0.504 132 K N 0.231 120.658 120.400 0.046 0.000 2.280 132 K HA 0.500 4.822 4.320 0.003 0.000 0.234 132 K C -0.913 175.707 176.600 0.033 0.000 1.028 132 K CA -1.124 55.204 56.287 0.068 0.000 0.882 132 K CB 0.708 33.296 32.500 0.148 0.000 1.194 132 K HN 0.076 nan 8.250 nan 0.000 0.458 133 L N 2.395 123.650 121.223 0.053 0.000 2.514 133 L HA -0.033 4.309 4.340 0.003 0.000 0.280 133 L C -0.355 176.518 176.870 0.004 0.000 1.223 133 L CA 0.598 55.456 54.840 0.029 0.000 0.864 133 L CB 0.068 42.156 42.059 0.048 0.000 1.118 133 L HN 0.444 nan 8.230 nan 0.000 0.494 134 E N 2.837 123.010 120.200 -0.045 0.000 2.408 134 E HA 0.143 4.494 4.350 0.003 0.000 0.259 134 E C -0.401 176.231 176.600 0.052 0.000 1.110 134 E CA -0.128 56.218 56.400 -0.089 0.000 0.929 134 E CB 0.124 29.799 29.700 -0.042 0.000 0.971 134 E HN 0.450 nan 8.360 nan 0.000 0.438 135 E N 1.445 121.718 120.200 0.122 0.000 2.392 135 E HA 0.064 4.416 4.350 0.003 0.000 0.264 135 E C -0.256 176.397 176.600 0.087 0.000 1.024 135 E CA -0.090 56.410 56.400 0.167 0.000 0.903 135 E CB 0.633 30.449 29.700 0.194 0.000 0.963 135 E HN 0.220 nan 8.360 nan 0.000 0.432 136 R N 2.075 122.609 120.500 0.056 0.000 2.594 136 R HA 0.309 4.650 4.340 0.003 0.000 0.272 136 R C -0.103 176.204 176.300 0.013 0.000 1.074 136 R CA -0.116 56.004 56.100 0.034 0.000 1.105 136 R CB 0.552 30.867 30.300 0.025 0.000 1.008 136 R HN 0.365 nan 8.270 nan 0.000 0.472 137 I N 1.907 122.488 120.570 0.018 0.000 2.619 137 I HA 0.160 4.332 4.170 0.003 0.000 0.292 137 I C -0.090 176.035 176.117 0.013 0.000 1.100 137 I CA -0.958 60.347 61.300 0.009 0.000 1.043 137 I CB 1.923 39.950 38.000 0.044 0.000 1.239 137 I HN 0.484 nan 8.210 nan 0.000 0.420 138 E N 6.960 127.164 120.200 0.007 0.000 2.414 138 E HA 0.085 4.437 4.350 0.003 0.000 0.263 138 E C -1.503 175.103 176.600 0.011 0.000 1.000 138 E CA -1.495 54.909 56.400 0.007 0.000 0.914 138 E CB 0.656 30.359 29.700 0.005 0.000 0.948 138 E HN 0.311 nan 8.360 nan 0.000 0.444 139 P HA -0.159 nan 4.420 nan 0.000 0.219 139 P C 0.511 177.814 177.300 0.006 0.000 1.146 139 P CA 1.199 64.300 63.100 0.003 0.000 0.808 139 P CB 0.511 32.208 31.700 -0.005 0.000 0.779 140 E N -0.127 120.077 120.200 0.007 0.000 2.072 140 E HA -0.087 4.264 4.350 0.003 0.000 0.191 140 E C 2.183 178.792 176.600 0.014 0.000 0.985 140 E CA 0.787 57.192 56.400 0.008 0.000 0.801 140 E CB -1.198 28.504 29.700 0.004 0.000 0.750 140 E HN 0.044 nan 8.360 nan 0.000 0.452 141 V N 1.012 120.936 119.914 0.016 0.000 2.358 141 V HA -0.222 3.900 4.120 0.003 0.000 0.246 141 V C 2.195 178.313 176.094 0.040 0.000 1.047 141 V CA 1.727 64.040 62.300 0.022 0.000 1.035 141 V CB -0.749 31.086 31.823 0.020 0.000 0.658 141 V HN 0.353 nan 8.190 nan 0.000 0.452 142 A N -0.553 122.295 122.820 0.046 0.000 1.972 142 A HA -0.265 4.057 4.320 0.003 0.000 0.219 142 A C 2.153 179.784 177.584 0.078 0.000 1.169 142 A CA 2.001 54.076 52.037 0.063 0.000 0.635 142 A CB -0.439 18.587 19.000 0.043 0.000 0.810 142 A HN 0.525 nan 8.150 nan 0.000 0.446 143 Q N 0.765 120.600 119.800 0.059 0.000 2.083 143 Q HA -0.171 4.171 4.340 0.003 0.000 0.198 143 Q C 1.929 178.002 176.000 0.121 0.000 0.969 143 Q CA 2.183 58.039 55.803 0.090 0.000 0.838 143 Q CB -0.401 28.364 28.738 0.046 0.000 0.900 143 Q HN 0.848 nan 8.270 nan 0.000 0.436 144 E N -1.169 119.066 120.200 0.058 0.000 2.208 144 E HA -0.087 4.264 4.350 0.003 0.000 0.193 144 E C 1.791 178.394 176.600 0.006 0.000 0.988 144 E CA 1.194 57.606 56.400 0.021 0.000 0.828 144 E CB -0.238 29.451 29.700 -0.017 0.000 0.763 144 E HN 0.175 nan 8.360 nan 0.000 0.478 145 V N 0.986 120.917 119.914 0.029 0.000 2.358 145 V HA -0.212 3.910 4.120 0.003 0.000 0.246 145 V C 2.090 178.185 176.094 0.001 0.000 1.047 145 V CA 1.777 64.073 62.300 -0.006 0.000 1.035 145 V CB -0.717 31.118 31.823 0.020 0.000 0.658 145 V HN 0.286 nan 8.190 nan 0.000 0.452 146 F N 1.536 121.451 119.950 -0.057 0.000 2.126 146 F HA -0.223 4.305 4.527 0.002 0.000 0.299 146 F C 2.467 178.234 175.800 -0.056 0.000 1.096 146 F CA 2.279 60.246 58.000 -0.055 0.000 1.255 146 F CB -0.384 38.593 39.000 -0.038 0.000 0.997 146 F HN 0.292 nan 8.300 nan 0.000 0.479 147 E N 0.334 120.437 120.200 -0.161 0.000 2.097 147 E HA -0.238 4.113 4.350 0.003 0.000 0.196 147 E C 2.103 178.537 176.600 -0.277 0.000 1.000 147 E CA 2.013 58.269 56.400 -0.240 0.000 0.804 147 E CB -0.367 29.289 29.700 -0.073 0.000 0.740 147 E HN 0.573 nan 8.360 nan 0.000 0.454 148 L N 0.156 121.255 121.223 -0.208 0.000 2.341 148 L HA -0.005 4.337 4.340 0.003 0.000 0.214 148 L C 1.818 178.559 176.870 -0.215 0.000 1.115 148 L CA 0.540 55.271 54.840 -0.180 0.000 0.820 148 L CB -0.099 41.875 42.059 -0.142 0.000 0.944 148 L HN 0.099 nan 8.230 nan 0.000 0.452 149 D N 0.451 120.687 120.400 -0.273 0.000 2.349 149 D HA -0.058 4.584 4.640 0.003 0.000 0.224 149 D C 2.005 178.127 176.300 -0.296 0.000 1.029 149 D CA 0.431 54.281 54.000 -0.250 0.000 0.879 149 D CB 0.232 40.920 40.800 -0.187 0.000 0.906 149 D HN 0.105 nan 8.370 nan 0.000 0.528 150 R N -0.642 119.609 120.500 -0.415 0.000 2.307 150 R HA 0.092 4.434 4.340 0.003 0.000 0.199 150 R C 0.777 176.948 176.300 -0.215 0.000 1.000 150 R CA -0.135 55.729 56.100 -0.393 0.000 1.023 150 R CB -0.382 29.625 30.300 -0.488 0.000 0.908 150 R HN 0.157 nan 8.270 nan 0.000 0.473 151 C N 2.052 121.251 119.300 -0.169 0.000 2.538 151 C HA 0.006 4.468 4.460 0.003 0.000 0.408 151 C C 1.834 176.749 174.990 -0.125 0.000 1.421 151 C CA -0.303 58.646 59.018 -0.114 0.000 1.642 151 C CB -0.600 27.099 27.740 -0.067 0.000 2.553 151 C HN 0.606 nan 8.230 nan 0.000 0.604 152 I N 1.406 121.896 120.570 -0.133 0.000 3.941 152 I HA 0.312 4.483 4.170 0.003 0.000 0.335 152 I C 0.695 176.656 176.117 -0.261 0.000 1.402 152 I CA -0.070 61.137 61.300 -0.155 0.000 1.112 152 I CB -0.636 37.295 38.000 -0.116 0.000 1.043 152 I HN 0.801 nan 8.210 nan 0.000 0.395 153 E N 1.029 121.008 120.200 -0.370 0.000 2.269 153 E HA -0.274 4.077 4.350 0.003 0.000 0.223 153 E C 1.309 177.448 176.600 -0.769 0.000 1.244 153 E CA 0.564 56.406 56.400 -0.930 0.000 0.713 153 E CB -1.693 27.299 29.700 -1.181 0.000 1.178 153 E HN 0.930 nan 8.360 nan 0.000 0.370 154 C N -2.240 116.888 119.300 -0.286 0.000 2.468 154 C HA 0.339 4.800 4.460 0.003 0.000 0.277 154 C C 2.044 177.055 174.990 0.035 0.000 1.400 154 C CA 0.377 59.323 59.018 -0.120 0.000 1.770 154 C CB -0.608 27.099 27.740 -0.056 0.000 1.905 154 C HN 0.954 nan 8.230 nan 0.000 0.519 155 G N -0.482 108.503 108.800 0.307 0.000 2.179 155 G HA2 -0.335 3.626 3.960 0.003 0.000 0.260 155 G HA3 -0.335 3.626 3.960 0.003 0.000 0.260 155 G C 0.773 175.877 174.900 0.341 0.000 0.977 155 G CA 0.467 45.893 45.100 0.544 0.000 0.641 155 G HN 0.612 nan 8.290 nan 0.000 0.533 156 C N 0.441 119.854 119.300 0.187 0.000 2.425 156 C HA -0.103 4.358 4.460 0.003 0.000 0.277 156 C C 3.244 178.305 174.990 0.118 0.000 1.280 156 C CA 1.825 60.919 59.018 0.125 0.000 1.744 156 C CB -1.581 26.202 27.740 0.071 0.000 1.989 156 C HN 1.124 nan 8.230 nan 0.000 0.491 157 C N -0.203 119.176 119.300 0.132 0.000 2.456 157 C HA 0.103 4.564 4.460 0.003 0.000 0.279 157 C C 2.305 177.340 174.990 0.075 0.000 1.427 157 C CA 0.290 59.370 59.018 0.103 0.000 1.778 157 C CB -1.537 26.271 27.740 0.114 0.000 1.842 157 C HN 0.512 nan 8.230 nan 0.000 0.531 158 I N 2.192 122.798 120.570 0.061 0.000 2.429 158 I HA 0.042 4.213 4.170 0.003 0.000 0.247 158 I C 2.975 178.998 176.117 -0.157 0.000 1.099 158 I CA 1.645 62.859 61.300 -0.142 0.000 1.422 158 I CB -1.715 36.026 38.000 -0.430 0.000 1.112 158 I HN 0.346 nan 8.210 nan 0.000 0.430 159 A N 0.949 123.754 122.820 -0.025 0.000 2.015 159 A HA 0.003 4.324 4.320 0.003 0.000 0.219 159 A C 2.441 180.018 177.584 -0.010 0.000 1.163 159 A CA 1.596 53.622 52.037 -0.018 0.000 0.646 159 A CB -0.556 18.509 19.000 0.109 0.000 0.806 159 A HN 0.391 nan 8.150 nan 0.000 0.448 160 A N -1.567 121.265 122.820 0.019 0.000 2.066 160 A HA 0.027 4.348 4.320 0.003 0.000 0.218 160 A C 1.348 178.941 177.584 0.016 0.000 1.157 160 A CA 0.840 52.892 52.037 0.025 0.000 0.670 160 A CB -0.943 18.083 19.000 0.044 0.000 0.804 160 A HN 0.600 nan 8.150 nan 0.000 0.453 161 C N 0.959 120.266 119.300 0.012 0.000 2.442 161 C HA 0.496 4.957 4.460 0.003 0.000 0.362 161 C C 2.050 177.031 174.990 -0.015 0.000 1.242 161 C CA -0.373 58.659 59.018 0.024 0.000 1.741 161 C CB -0.790 27.007 27.740 0.095 0.000 2.378 161 C HN 0.565 nan 8.230 nan 0.000 0.549 162 G N 4.259 113.043 108.800 -0.026 0.000 2.432 162 G HA2 -0.155 3.807 3.960 0.003 0.000 0.219 162 G HA3 -0.155 3.807 3.960 0.003 0.000 0.219 162 G C 1.463 176.319 174.900 -0.074 0.000 1.135 162 G CA 1.513 46.585 45.100 -0.046 0.000 0.767 162 G HN 0.726 nan 8.290 nan 0.000 0.550 163 T N 0.951 115.439 114.554 -0.110 0.000 2.708 163 T HA -0.121 4.230 4.350 0.003 0.000 0.266 163 T C 2.326 176.946 174.700 -0.134 0.000 1.037 163 T CA 1.725 63.697 62.100 -0.212 0.000 1.146 163 T CB -0.141 68.432 68.868 -0.491 0.000 0.865 163 T HN 0.464 nan 8.240 nan 0.000 0.435 164 K N 1.610 122.014 120.400 0.008 0.000 2.147 164 K HA 0.070 4.392 4.320 0.003 0.000 0.205 164 K C 1.969 178.531 176.600 -0.063 0.000 1.049 164 K CA 1.294 57.633 56.287 0.086 0.000 0.936 164 K CB -0.830 31.723 32.500 0.089 0.000 0.722 164 K HN 0.384 nan 8.250 nan 0.000 0.446 165 I N 0.175 120.694 120.570 -0.085 0.000 2.315 165 I HA -0.225 3.947 4.170 0.003 0.000 0.248 165 I C 2.308 178.382 176.117 -0.071 0.000 1.117 165 I CA 1.317 62.559 61.300 -0.097 0.000 1.404 165 I CB -0.156 37.795 38.000 -0.081 0.000 1.071 165 I HN 0.240 nan 8.210 nan 0.000 0.419 166 M N -0.360 119.203 119.600 -0.062 0.000 2.248 166 M HA 0.013 4.494 4.480 0.003 0.000 0.265 166 M C 0.482 176.758 176.300 -0.039 0.000 1.079 166 M CA 1.143 56.413 55.300 -0.050 0.000 1.150 166 M CB 0.157 32.724 32.600 -0.056 0.000 1.366 166 M HN -0.017 nan 8.290 nan 0.000 0.433 167 R N 0.851 121.329 120.500 -0.036 0.000 2.312 167 R HA 0.230 4.571 4.340 0.003 0.000 0.310 167 R C 0.161 176.487 176.300 0.042 0.000 1.064 167 R CA -0.180 55.918 56.100 -0.002 0.000 0.983 167 R CB 0.827 31.117 30.300 -0.017 0.000 1.139 167 R HN 0.223 nan 8.270 nan 0.000 0.536 168 E N 1.447 121.659 120.200 0.020 0.000 2.130 168 E HA -0.220 4.132 4.350 0.003 0.000 0.196 168 E C 0.523 177.172 176.600 0.082 0.000 0.998 168 E CA 1.308 57.719 56.400 0.018 0.000 0.806 168 E CB 0.254 29.959 29.700 0.009 0.000 0.738 168 E HN 0.501 nan 8.360 nan 0.000 0.459 169 D N -0.127 120.334 120.400 0.101 0.000 2.371 169 D HA -0.094 4.547 4.640 0.003 0.000 0.221 169 D C 0.317 176.716 176.300 0.165 0.000 0.986 169 D CA 0.171 54.241 54.000 0.117 0.000 0.899 169 D CB -0.201 40.649 40.800 0.083 0.000 0.902 169 D HN 0.053 nan 8.370 nan 0.000 0.530 170 F N 1.737 121.698 119.950 0.019 0.000 2.608 170 F HA -0.086 4.443 4.527 0.003 0.000 0.380 170 F C 1.391 177.233 175.800 0.071 0.000 1.083 170 F CA -0.330 57.680 58.000 0.016 0.000 1.266 170 F CB 0.874 39.864 39.000 -0.016 0.000 1.076 170 F HN -0.302 nan 8.300 nan 0.000 0.574 171 V N 6.590 126.224 119.914 -0.467 0.000 2.720 171 V HA 0.078 4.199 4.120 0.003 0.000 0.256 171 V C 1.180 176.963 176.094 -0.518 0.000 1.082 171 V CA 1.518 63.579 62.300 -0.399 0.000 1.101 171 V CB -1.316 30.319 31.823 -0.313 0.000 0.693 171 V HN 1.446 nan 8.190 nan 0.000 0.479 172 G N -1.865 106.086 108.800 -1.415 0.000 2.733 172 G HA2 0.033 3.994 3.960 0.003 0.000 0.686 172 G HA3 0.033 3.994 3.960 0.003 0.000 0.686 172 G C 0.531 175.231 174.900 -0.334 0.000 1.373 172 G CA -0.306 44.333 45.100 -0.768 0.000 0.838 172 G HN 1.139 nan 8.290 nan 0.000 0.588 173 A N 0.680 123.464 122.820 -0.059 0.000 1.908 173 A HA 0.218 4.539 4.320 0.003 0.000 0.218 173 A C 3.009 180.629 177.584 0.060 0.000 1.181 173 A CA 3.555 55.619 52.037 0.044 0.000 0.627 173 A CB -0.925 18.138 19.000 0.105 0.000 0.818 173 A HN 2.556 nan 8.150 nan 0.000 0.445 174 A N -0.643 122.255 122.820 0.130 0.000 1.940 174 A HA 0.085 4.407 4.320 0.003 0.000 0.219 174 A C 2.374 180.047 177.584 0.148 0.000 1.176 174 A CA 2.015 54.185 52.037 0.222 0.000 0.631 174 A CB -1.281 18.024 19.000 0.508 0.000 0.814 174 A HN 0.742 nan 8.150 nan 0.000 0.446 175 G N -0.361 108.480 108.800 0.067 0.000 2.394 175 G HA2 -0.072 3.889 3.960 0.003 0.000 0.215 175 G HA3 -0.072 3.889 3.960 0.003 0.000 0.215 175 G C 1.531 176.406 174.900 -0.043 0.000 1.165 175 G CA 0.881 45.968 45.100 -0.021 0.000 0.784 175 G HN 0.431 nan 8.290 nan 0.000 0.535 176 L N 0.639 121.825 121.223 -0.061 0.000 2.056 176 L HA -0.092 4.250 4.340 0.003 0.000 0.207 176 L C 2.695 179.554 176.870 -0.019 0.000 1.078 176 L CA 1.159 55.968 54.840 -0.053 0.000 0.749 176 L CB -0.496 41.543 42.059 -0.034 0.000 0.901 176 L HN 0.274 nan 8.230 nan 0.000 0.433 177 N N 0.714 119.420 118.700 0.010 0.000 2.223 177 N HA -0.230 4.511 4.740 0.003 0.000 0.185 177 N C 2.060 177.571 175.510 0.003 0.000 1.016 177 N CA 1.090 54.146 53.050 0.010 0.000 0.863 177 N CB 0.138 38.638 38.487 0.022 0.000 0.983 177 N HN 0.127 nan 8.380 nan 0.000 0.429 178 R N 0.882 121.405 120.500 0.037 0.000 2.092 178 R HA 0.026 4.368 4.340 0.003 0.000 0.231 178 R C 2.178 178.568 176.300 0.150 0.000 1.119 178 R CA 0.920 57.077 56.100 0.094 0.000 0.970 178 R CB -0.772 29.611 30.300 0.139 0.000 0.864 178 R HN 0.040 nan 8.270 nan 0.000 0.440 179 V N -0.324 119.618 119.914 0.047 0.000 2.295 179 V HA -0.234 3.888 4.120 0.003 0.000 0.246 179 V C 2.252 178.248 176.094 -0.163 0.000 1.049 179 V CA 1.904 64.176 62.300 -0.047 0.000 1.024 179 V CB -0.384 31.355 31.823 -0.138 0.000 0.648 179 V HN 0.175 nan 8.190 nan 0.000 0.447 180 V N 0.327 120.176 119.914 -0.109 0.000 2.407 180 V HA -0.242 3.880 4.120 0.003 0.000 0.248 180 V C 2.619 178.665 176.094 -0.080 0.000 1.055 180 V CA 2.120 64.372 62.300 -0.080 0.000 1.049 180 V CB -0.950 30.872 31.823 -0.001 0.000 0.662 180 V HN 0.504 nan 8.190 nan 0.000 0.455 181 R N -0.352 120.089 120.500 -0.098 0.000 2.127 181 R HA -0.188 4.154 4.340 0.003 0.000 0.238 181 R C 2.073 178.208 176.300 -0.275 0.000 1.134 181 R CA 2.039 58.013 56.100 -0.210 0.000 0.975 181 R CB -0.358 29.756 30.300 -0.310 0.000 0.865 181 R HN 0.489 nan 8.270 nan 0.000 0.447 182 F N -0.310 119.629 119.950 -0.018 0.000 2.530 182 F HA 0.108 4.636 4.527 0.001 0.000 0.292 182 F C 2.452 178.299 175.800 0.078 0.000 1.109 182 F CA 0.516 58.554 58.000 0.062 0.000 1.450 182 F CB -0.359 38.708 39.000 0.113 0.000 1.114 182 F HN -0.065 nan 8.300 nan 0.000 0.560 183 M N 0.716 120.347 119.600 0.052 0.000 2.108 183 M HA -0.172 4.309 4.480 0.003 0.000 0.261 183 M C 1.884 178.242 176.300 0.098 0.000 1.066 183 M CA 1.889 57.175 55.300 -0.023 0.000 1.107 183 M CB -0.302 32.140 32.600 -0.263 0.000 1.356 183 M HN 0.285 nan 8.290 nan 0.000 0.406 184 I N -2.620 117.980 120.570 0.051 0.000 3.735 184 I HA 0.140 4.311 4.170 0.003 0.000 0.310 184 I C 0.045 176.197 176.117 0.058 0.000 1.270 184 I CA -0.182 61.143 61.300 0.043 0.000 1.207 184 I CB -0.415 37.572 38.000 -0.022 0.000 1.013 184 I HN -0.001 nan 8.210 nan 0.000 0.452 185 D N 3.740 124.200 120.400 0.099 0.000 2.347 185 D HA 0.204 4.845 4.640 0.003 0.000 0.235 185 D C -1.417 174.985 176.300 0.170 0.000 1.149 185 D CA -2.250 51.835 54.000 0.142 0.000 0.850 185 D CB 1.751 42.650 40.800 0.165 0.000 1.061 185 D HN 0.075 nan 8.370 nan 0.000 0.487 186 P HA -0.148 nan 4.420 nan 0.000 0.223 186 P C 0.622 177.935 177.300 0.022 0.000 1.144 186 P CA 1.033 64.148 63.100 0.024 0.000 0.783 186 P CB 0.230 31.891 31.700 -0.065 0.000 0.771 187 H N -1.139 118.007 119.070 0.125 0.000 2.495 187 H HA 0.038 4.598 4.556 0.006 0.000 0.287 187 H C 1.040 176.473 175.328 0.175 0.000 1.033 187 H CA 0.698 56.833 56.048 0.144 0.000 1.307 187 H CB -0.290 29.563 29.762 0.152 0.000 1.401 187 H HN 0.177 nan 8.280 nan 0.000 0.555 188 D N 0.925 121.518 120.400 0.321 0.000 2.280 188 D HA -0.008 4.633 4.640 0.003 0.000 0.243 188 D C 0.162 176.581 176.300 0.198 0.000 1.129 188 D CA -0.053 54.123 54.000 0.294 0.000 0.848 188 D CB 1.005 42.034 40.800 0.382 0.000 1.107 188 D HN 0.448 nan 8.370 nan 0.000 0.471 189 E N 2.489 122.782 120.200 0.153 0.000 2.489 189 E HA 0.043 4.394 4.350 0.003 0.000 0.193 189 E C 0.329 176.947 176.600 0.031 0.000 1.057 189 E CA -0.114 56.342 56.400 0.094 0.000 0.866 189 E CB 0.578 30.330 29.700 0.087 0.000 0.916 189 E HN 0.218 nan 8.360 nan 0.000 0.500 190 R N 1.893 122.365 120.500 -0.047 0.000 2.679 190 R HA 0.052 4.394 4.340 0.003 0.000 0.268 190 R C 0.638 176.874 176.300 -0.108 0.000 1.044 190 R CA 0.507 56.460 56.100 -0.244 0.000 1.105 190 R CB 0.434 30.295 30.300 -0.732 0.000 0.989 190 R HN 0.078 nan 8.270 nan 0.000 0.447 191 T N -1.950 112.533 114.554 -0.117 0.000 2.923 191 T HA 0.149 4.500 4.350 0.003 0.000 0.281 191 T C 0.594 175.348 174.700 0.090 0.000 0.995 191 T CA -1.018 61.096 62.100 0.023 0.000 0.985 191 T CB 1.096 69.971 68.868 0.012 0.000 1.114 191 T HN 0.365 nan 8.240 nan 0.000 0.548 192 D N 0.347 120.845 120.400 0.165 0.000 2.149 192 D HA -0.068 4.574 4.640 0.003 0.000 0.198 192 D C 1.889 178.296 176.300 0.177 0.000 0.990 192 D CA 1.287 55.417 54.000 0.216 0.000 0.839 192 D CB -0.189 40.684 40.800 0.121 0.000 0.948 192 D HN 0.682 nan 8.370 nan 0.000 0.460 193 E N 0.552 120.803 120.200 0.086 0.000 2.106 193 E HA -0.111 4.240 4.350 0.003 0.000 0.192 193 E C 1.609 178.247 176.600 0.062 0.000 0.984 193 E CA 0.846 57.288 56.400 0.071 0.000 0.806 193 E CB -0.137 29.569 29.700 0.010 0.000 0.750 193 E HN 0.287 nan 8.360 nan 0.000 0.458 194 D N -0.388 119.978 120.400 -0.057 0.000 2.117 194 D HA -0.152 4.489 4.640 0.003 0.000 0.197 194 D C 1.691 177.871 176.300 -0.200 0.000 0.987 194 D CA 1.034 54.922 54.000 -0.187 0.000 0.829 194 D CB -0.281 40.289 40.800 -0.383 0.000 0.961 194 D HN 0.271 nan 8.370 nan 0.000 0.460 195 Y N -0.290 119.993 120.300 -0.028 0.000 2.293 195 Y HA -0.172 4.379 4.550 0.001 0.000 0.291 195 Y C 2.256 178.132 175.900 -0.039 0.000 1.137 195 Y CA 0.443 58.507 58.100 -0.060 0.000 1.202 195 Y CB -0.764 37.665 38.460 -0.052 0.000 0.990 195 Y HN 0.053 nan 8.280 nan 0.000 0.537 196 Y N 1.351 121.698 120.300 0.078 0.000 2.207 196 Y HA -0.222 4.329 4.550 0.002 0.000 0.287 196 Y C 2.074 177.989 175.900 0.024 0.000 1.156 196 Y CA 1.626 59.754 58.100 0.047 0.000 1.182 196 Y CB -0.077 38.419 38.460 0.059 0.000 0.979 196 Y HN 0.012 nan 8.280 nan 0.000 0.521 197 E N 0.160 120.457 120.200 0.160 0.000 2.333 197 E HA -0.143 4.208 4.350 0.003 0.000 0.198 197 E C 2.089 178.672 176.600 -0.028 0.000 1.007 197 E CA 1.057 57.506 56.400 0.082 0.000 0.845 197 E CB -0.206 29.526 29.700 0.054 0.000 0.766 197 E HN 0.564 nan 8.360 nan 0.000 0.507 198 L N -0.274 120.911 121.223 -0.064 0.000 2.185 198 L HA 0.005 4.346 4.340 0.003 0.000 0.198 198 L C 1.633 178.427 176.870 -0.128 0.000 1.079 198 L CA 0.584 55.371 54.840 -0.088 0.000 0.780 198 L CB -0.143 41.870 42.059 -0.077 0.000 0.955 198 L HN 0.110 nan 8.230 nan 0.000 0.462 199 I N -2.947 117.518 120.570 -0.175 0.000 3.833 199 I HA 0.346 4.518 4.170 0.003 0.000 0.328 199 I C 0.932 176.799 176.117 -0.418 0.000 1.554 199 I CA -0.436 60.722 61.300 -0.237 0.000 1.116 199 I CB -0.204 37.674 38.000 -0.203 0.000 1.182 199 I HN -0.053 nan 8.210 nan 0.000 0.459 200 G N 1.715 110.159 108.800 -0.594 0.000 3.541 200 G HA2 0.483 4.445 3.960 0.003 0.000 0.253 200 G HA3 0.483 4.445 3.960 0.003 0.000 0.253 200 G C -0.605 174.040 174.900 -0.425 0.000 1.017 200 G CA 0.078 44.553 45.100 -1.042 0.000 1.832 200 G HN 0.568 nan 8.290 nan 0.000 0.649 201 D N -2.318 118.009 120.400 -0.122 0.000 2.759 201 D HA 0.158 4.799 4.640 0.003 0.000 0.321 201 D C 0.119 176.541 176.300 0.204 0.000 1.267 201 D CA -0.752 53.328 54.000 0.134 0.000 0.933 201 D CB 0.289 41.114 40.800 0.042 0.000 1.431 201 D HN -0.161 nan 8.370 nan 0.000 0.504 202 D N -0.743 119.764 120.400 0.179 0.000 2.371 202 D HA -0.032 4.610 4.640 0.003 0.000 0.221 202 D C 0.137 176.521 176.300 0.140 0.000 0.986 202 D CA 0.709 54.806 54.000 0.161 0.000 0.899 202 D CB 0.103 40.966 40.800 0.105 0.000 0.902 202 D HN 0.336 nan 8.370 nan 0.000 0.530 203 D N -0.155 120.320 120.400 0.125 0.000 2.360 203 D HA 0.085 4.726 4.640 0.003 0.000 0.210 203 D C 1.348 177.759 176.300 0.184 0.000 1.047 203 D CA 0.157 54.257 54.000 0.167 0.000 0.854 203 D CB 0.904 41.761 40.800 0.095 0.000 0.936 203 D HN 0.116 nan 8.370 nan 0.000 0.514 204 G N 0.683 109.535 108.800 0.086 0.000 3.019 204 G HA2 0.258 4.219 3.960 0.003 0.000 0.152 204 G HA3 0.258 4.219 3.960 0.003 0.000 0.152 204 G C 1.445 176.352 174.900 0.012 0.000 1.320 204 G CA 0.307 45.389 45.100 -0.031 0.000 1.013 204 G HN 0.014 nan 8.290 nan 0.000 0.593 205 V N -1.851 117.917 119.914 -0.243 0.000 2.380 205 V HA -0.153 3.968 4.120 0.003 0.000 0.251 205 V C 2.417 178.422 176.094 -0.149 0.000 1.063 205 V CA 1.943 64.095 62.300 -0.246 0.000 1.055 205 V CB -1.147 30.388 31.823 -0.479 0.000 0.657 205 V HN 0.342 nan 8.190 nan 0.000 0.455 206 F N 2.427 122.407 119.950 0.051 0.000 2.604 206 F HA 0.317 4.845 4.527 0.002 0.000 0.298 206 F C 2.364 178.169 175.800 0.009 0.000 1.131 206 F CA 0.529 58.544 58.000 0.026 0.000 1.457 206 F CB -1.247 37.761 39.000 0.012 0.000 1.095 206 F HN 0.308 nan 8.300 nan 0.000 0.574 207 G N -1.484 107.409 108.800 0.154 0.000 2.777 207 G HA2 -0.094 3.867 3.960 0.003 0.000 0.211 207 G HA3 -0.094 3.867 3.960 0.003 0.000 0.211 207 G C 0.374 175.100 174.900 -0.290 0.000 1.149 207 G CA 0.020 45.106 45.100 -0.024 0.000 0.785 207 G HN 0.348 nan 8.290 nan 0.000 0.536 208 C N 1.348 120.600 119.300 -0.080 0.000 2.629 208 C HA 0.489 4.951 4.460 0.003 0.000 0.410 208 C C 1.647 176.583 174.990 -0.090 0.000 1.339 208 C CA -0.351 58.601 59.018 -0.109 0.000 1.810 208 C CB -0.438 27.393 27.740 0.153 0.000 2.549 208 C HN 0.461 nan 8.230 nan 0.000 0.589 209 M N 3.866 123.385 119.600 -0.135 0.000 2.419 209 M HA 0.076 4.558 4.480 0.003 0.000 0.252 209 M C 1.056 177.336 176.300 -0.033 0.000 1.143 209 M CA 0.172 55.425 55.300 -0.078 0.000 0.985 209 M CB -0.386 32.151 32.600 -0.105 0.000 1.489 209 M HN 0.893 nan 8.290 nan 0.000 0.484 210 T N 1.143 115.692 114.554 -0.008 0.000 4.039 210 T HA -0.155 4.196 4.350 0.003 0.000 0.352 210 T C 0.837 175.540 174.700 0.004 0.000 0.756 210 T CA 0.361 62.468 62.100 0.010 0.000 1.923 210 T CB -1.992 66.882 68.868 0.009 0.000 1.848 210 T HN 0.464 nan 8.240 nan 0.000 0.835 211 L N -0.345 120.880 121.223 0.002 0.000 2.201 211 L HA 0.103 4.445 4.340 0.003 0.000 0.212 211 L C 1.999 178.883 176.870 0.023 0.000 1.105 211 L CA 1.271 56.113 54.840 0.004 0.000 0.775 211 L CB -0.218 41.839 42.059 -0.003 0.000 0.913 211 L HN 0.544 nan 8.230 nan 0.000 0.440 212 L N -1.772 119.476 121.223 0.041 0.000 4.884 212 L HA -0.347 3.995 4.340 0.003 0.000 0.430 212 L C 1.861 178.787 176.870 0.092 0.000 1.087 212 L CA 0.240 55.119 54.840 0.065 0.000 1.033 212 L CB -1.673 40.403 42.059 0.030 0.000 2.030 212 L HN 0.334 nan 8.230 nan 0.000 0.762 213 A N -0.101 122.761 122.820 0.070 0.000 1.972 213 A HA -0.216 4.106 4.320 0.003 0.000 0.219 213 A C 2.334 179.966 177.584 0.080 0.000 1.169 213 A CA 1.818 53.895 52.037 0.066 0.000 0.635 213 A CB -0.728 18.299 19.000 0.045 0.000 0.810 213 A HN 0.829 nan 8.150 nan 0.000 0.446 214 C N -1.911 117.447 119.300 0.097 0.000 2.413 214 C HA -0.132 4.330 4.460 0.003 0.000 0.276 214 C C 2.531 177.579 174.990 0.096 0.000 1.236 214 C CA 1.404 60.481 59.018 0.098 0.000 1.735 214 C CB -1.773 26.036 27.740 0.116 0.000 2.031 214 C HN 0.739 nan 8.230 nan 0.000 0.474 215 H N 1.570 120.662 119.070 0.037 0.000 2.357 215 H HA -0.057 4.500 4.556 0.002 0.000 0.301 215 H C 1.555 176.896 175.328 0.020 0.000 1.082 215 H CA 2.196 58.260 56.048 0.026 0.000 1.342 215 H CB -0.309 29.467 29.762 0.023 0.000 1.389 215 H HN 0.438 nan 8.280 nan 0.000 0.511 216 D N -0.519 119.956 120.400 0.126 0.000 2.363 216 D HA -0.071 4.570 4.640 0.003 0.000 0.220 216 D C 1.525 177.834 176.300 0.015 0.000 0.994 216 D CA 0.470 54.510 54.000 0.067 0.000 0.890 216 D CB 0.476 41.327 40.800 0.085 0.000 0.906 216 D HN 0.301 nan 8.370 nan 0.000 0.530 217 V N -0.180 119.739 119.914 0.009 0.000 3.604 217 V HA 0.092 4.214 4.120 0.003 0.000 0.277 217 V C 0.477 176.566 176.094 -0.009 0.000 1.399 217 V CA -0.214 62.091 62.300 0.009 0.000 1.034 217 V CB 0.484 32.325 31.823 0.031 0.000 0.824 217 V HN 0.183 nan 8.190 nan 0.000 0.439 218 C N 5.204 124.482 119.300 -0.037 0.000 2.638 218 C HA 0.149 4.611 4.460 0.003 0.000 0.400 218 C C 0.093 175.051 174.990 -0.054 0.000 1.421 218 C CA -0.522 58.469 59.018 -0.046 0.000 1.492 218 C CB 0.104 27.792 27.740 -0.087 0.000 2.372 218 C HN 0.520 nan 8.230 nan 0.000 0.618 219 P HA -0.081 nan 4.420 nan 0.000 0.231 219 P C 0.798 178.071 177.300 -0.044 0.000 1.158 219 P CA 1.157 64.239 63.100 -0.029 0.000 0.763 219 P CB 0.176 31.867 31.700 -0.015 0.000 0.805 220 K N 0.045 120.409 120.400 -0.060 0.000 2.358 220 K HA 0.140 4.462 4.320 0.003 0.000 0.200 220 K C 0.433 176.980 176.600 -0.088 0.000 1.030 220 K CA -0.161 56.083 56.287 -0.072 0.000 1.097 220 K CB -0.505 31.944 32.500 -0.084 0.000 0.862 220 K HN -0.164 nan 8.250 nan 0.000 0.534 221 N N 0.870 119.506 118.700 -0.106 0.000 2.735 221 N HA -0.228 4.514 4.740 0.003 0.000 0.248 221 N C -0.949 174.473 175.510 -0.148 0.000 1.083 221 N CA 0.501 53.465 53.050 -0.144 0.000 0.703 221 N CB -1.357 37.072 38.487 -0.097 0.000 1.005 221 N HN 0.075 nan 8.380 nan 0.000 0.550 222 L N 1.427 122.567 121.223 -0.138 0.000 2.461 222 L HA 0.151 4.493 4.340 0.003 0.000 0.272 222 L C -0.995 175.832 176.870 -0.072 0.000 1.197 222 L CA -0.708 54.074 54.840 -0.097 0.000 0.836 222 L CB -0.052 41.963 42.059 -0.074 0.000 1.105 222 L HN 0.028 nan 8.230 nan 0.000 0.477 223 P HA 0.074 nan 4.420 nan 0.000 0.226 223 P C 0.905 178.311 177.300 0.176 0.000 1.783 223 P CA 0.106 63.289 63.100 0.139 0.000 0.980 223 P CB 0.052 31.787 31.700 0.059 0.000 1.967 224 L N -0.245 121.140 121.223 0.271 0.000 2.017 224 L HA -0.208 4.133 4.340 0.003 0.000 0.208 224 L C 2.827 179.803 176.870 0.177 0.000 1.073 224 L CA 1.515 56.491 54.840 0.227 0.000 0.745 224 L CB -0.913 41.279 42.059 0.223 0.000 0.894 224 L HN 0.220 nan 8.230 nan 0.000 0.432 225 Q N 0.705 120.587 119.800 0.137 0.000 2.014 225 Q HA -0.260 4.081 4.340 0.003 0.000 0.207 225 Q C 2.315 178.295 176.000 -0.033 0.000 0.993 225 Q CA 2.892 58.629 55.803 -0.109 0.000 0.850 225 Q CB -0.257 28.188 28.738 -0.489 0.000 0.916 225 Q HN 0.598 nan 8.270 nan 0.000 0.417 226 S N -0.486 115.199 115.700 -0.024 0.000 2.406 226 S HA -0.066 4.405 4.470 0.003 0.000 0.228 226 S C 1.878 176.514 174.600 0.060 0.000 1.020 226 S CA 1.097 59.305 58.200 0.013 0.000 0.965 226 S CB -0.096 63.103 63.200 -0.001 0.000 0.798 226 S HN 0.152 nan 8.310 nan 0.000 0.488 227 K N 1.599 122.032 120.400 0.055 0.000 2.103 227 K HA 0.290 4.611 4.320 0.003 0.000 0.204 227 K C 1.826 178.506 176.600 0.133 0.000 1.052 227 K CA 1.140 57.471 56.287 0.073 0.000 0.945 227 K CB -0.645 31.872 32.500 0.029 0.000 0.722 227 K HN 0.509 nan 8.250 nan 0.000 0.443 228 I N -0.024 120.601 120.570 0.092 0.000 2.252 228 I HA -0.234 3.938 4.170 0.003 0.000 0.245 228 I C 2.139 178.300 176.117 0.073 0.000 1.102 228 I CA 1.117 62.462 61.300 0.074 0.000 1.385 228 I CB -0.346 37.697 38.000 0.071 0.000 1.064 228 I HN 0.127 nan 8.210 nan 0.000 0.414 229 A N 0.436 123.304 122.820 0.079 0.000 1.902 229 A HA -0.301 4.021 4.320 0.003 0.000 0.217 229 A C 2.306 179.947 177.584 0.094 0.000 1.181 229 A CA 1.682 53.762 52.037 0.073 0.000 0.623 229 A CB -1.123 17.913 19.000 0.060 0.000 0.818 229 A HN 0.542 nan 8.150 nan 0.000 0.443 230 Y N 0.140 120.439 120.300 -0.001 0.000 2.114 230 Y HA -0.218 4.333 4.550 0.001 0.000 0.282 230 Y C 1.978 177.874 175.900 -0.007 0.000 1.165 230 Y CA 2.036 60.134 58.100 -0.004 0.000 1.148 230 Y CB -0.413 38.040 38.460 -0.013 0.000 0.972 230 Y HN 0.246 nan 8.280 nan 0.000 0.504 231 L N 0.796 121.994 121.223 -0.041 0.000 2.093 231 L HA -0.095 4.246 4.340 0.003 0.000 0.208 231 L C 2.589 179.379 176.870 -0.134 0.000 1.085 231 L CA 1.753 56.499 54.840 -0.157 0.000 0.755 231 L CB -0.870 41.153 42.059 -0.061 0.000 0.904 231 L HN 0.224 nan 8.230 nan 0.000 0.435 232 R N -0.749 119.718 120.500 -0.054 0.000 2.075 232 R HA -0.116 4.226 4.340 0.003 0.000 0.232 232 R C 2.429 178.759 176.300 0.050 0.000 1.126 232 R CA 1.408 57.514 56.100 0.009 0.000 0.963 232 R CB -0.106 30.231 30.300 0.062 0.000 0.858 232 R HN 0.365 nan 8.270 nan 0.000 0.435 233 R N 0.113 120.609 120.500 -0.006 0.000 2.081 233 R HA -0.155 4.186 4.340 0.003 0.000 0.235 233 R C 2.274 178.551 176.300 -0.037 0.000 1.131 233 R CA 1.497 57.592 56.100 -0.008 0.000 0.960 233 R CB -0.204 30.079 30.300 -0.029 0.000 0.856 233 R HN -0.002 nan 8.270 nan 0.000 0.436 234 K N 0.420 120.734 120.400 -0.144 0.000 2.025 234 K HA -0.034 4.288 4.320 0.003 0.000 0.207 234 K C 2.003 178.607 176.600 0.005 0.000 1.049 234 K CA 1.319 57.520 56.287 -0.144 0.000 0.933 234 K CB 0.057 32.360 32.500 -0.330 0.000 0.714 234 K HN -0.028 nan 8.250 nan 0.000 0.438 235 M N -0.123 119.509 119.600 0.054 0.000 2.254 235 M HA -0.039 4.442 4.480 0.003 0.000 0.265 235 M C 2.060 178.623 176.300 0.437 0.000 1.066 235 M CA 0.858 56.299 55.300 0.235 0.000 1.123 235 M CB -0.619 32.007 32.600 0.043 0.000 1.388 235 M HN 0.037 nan 8.290 nan 0.000 0.425 236 V N 0.891 121.018 119.914 0.355 0.000 3.078 236 V HA -0.095 4.027 4.120 0.003 0.000 0.265 236 V C 1.434 177.607 176.094 0.132 0.000 1.122 236 V CA 1.722 64.197 62.300 0.292 0.000 1.141 236 V CB -0.344 31.598 31.823 0.199 0.000 0.735 236 V HN 0.596 nan 8.190 nan 0.000 0.498 237 S N -2.185 113.574 115.700 0.097 0.000 2.581 237 S HA 0.233 4.704 4.470 0.003 0.000 0.245 237 S C 0.913 175.516 174.600 0.005 0.000 1.115 237 S CA 0.082 58.301 58.200 0.031 0.000 1.093 237 S CB 0.810 64.020 63.200 0.017 0.000 0.853 237 S HN 0.163 nan 8.310 nan 0.000 0.479 238 V N 1.520 121.429 119.914 -0.010 0.000 2.302 238 V HA 0.112 4.233 4.120 0.003 0.000 0.243 238 V C 0.941 176.950 176.094 -0.141 0.000 1.036 238 V CA 1.127 63.373 62.300 -0.090 0.000 1.020 238 V CB -0.611 31.081 31.823 -0.219 0.000 0.657 238 V HN 0.644 nan 8.190 nan 0.000 0.453 239 N N 0.000 118.591 118.700 -0.181 0.000 1.763 239 N HA 0.000 4.742 4.740 0.003 0.000 0.220 239 N CA 0.000 52.964 53.050 -0.143 0.000 0.885 239 N CB 0.000 38.379 38.487 -0.179 0.000 1.341 239 N HN 0.000 nan 8.380 nan 0.000 0.667