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 3hr5_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFTFS DYGIAWVRQA PGKGLEWVAF DATA SEQUENCE ISDLAYTIYY ADTVTGRFTI SRDNSKNTLY LQMNSLRAED TAVYYcARDN DATA SEQUENCE WDAMDYWGQG TLVTVSSAST KGPSVFPLAP SSKSTSGGTA ALGcLVKDYF DATA SEQUENCE PEPVTVSWNS GALTSGVHTF PAVLQSSGLY SLSSVVTVPS SSLGTQTYIc DATA SEQUENCE NVNHKPSNTK VDKKVEPKSC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.551 176.600 -0.082 0.000 1.382 1 E CA 0.000 56.362 56.400 -0.063 0.000 0.976 1 E CB 0.000 29.669 29.700 -0.052 0.000 0.812 2 V N 5.110 124.892 119.914 -0.220 0.000 2.439 2 V HA 0.123 4.221 4.120 -0.036 0.000 0.271 2 V C 0.140 176.117 176.094 -0.194 0.000 1.040 2 V CA 0.546 62.680 62.300 -0.276 0.000 1.002 2 V CB 0.318 31.620 31.823 -0.869 0.000 1.000 2 V HN 0.236 nan 8.190 nan 0.000 0.477 3 Q N 5.361 125.157 119.800 -0.006 0.000 2.421 3 Q HA 0.783 5.102 4.340 -0.036 0.000 0.280 3 Q C -1.920 174.129 176.000 0.081 0.000 1.085 3 Q CA -1.138 54.675 55.803 0.017 0.000 0.807 3 Q CB 2.664 31.405 28.738 0.005 0.000 1.405 3 Q HN 0.371 nan 8.270 nan 0.000 0.419 4 L N 2.025 123.289 121.223 0.069 0.000 2.409 4 L HA 0.602 4.921 4.340 -0.036 0.000 0.272 4 L C -1.095 175.802 176.870 0.045 0.000 0.980 4 L CA -0.800 54.076 54.840 0.060 0.000 0.826 4 L CB 1.993 44.085 42.059 0.056 0.000 1.268 4 L HN 0.663 nan 8.230 nan 0.000 0.407 5 V N 2.741 122.664 119.914 0.014 0.000 2.444 5 V HA 0.442 4.540 4.120 -0.036 0.000 0.294 5 V C -0.206 175.909 176.094 0.035 0.000 1.022 5 V CA -0.831 61.486 62.300 0.028 0.000 0.850 5 V CB 2.126 33.955 31.823 0.010 0.000 0.992 5 V HN 0.659 nan 8.190 nan 0.000 0.426 6 E N 2.306 122.555 120.200 0.082 0.000 2.266 6 E HA 0.741 5.070 4.350 -0.036 0.000 0.277 6 E C -0.459 176.209 176.600 0.114 0.000 1.018 6 E CA -0.167 56.324 56.400 0.151 0.000 0.840 6 E CB 1.591 31.436 29.700 0.242 0.000 1.082 6 E HN 0.747 nan 8.360 nan 0.000 0.395 7 S N 0.387 116.159 115.700 0.120 0.000 2.627 7 S HA 0.781 5.230 4.470 -0.036 0.000 0.283 7 S C 0.539 175.164 174.600 0.041 0.000 1.127 7 S CA -0.491 57.745 58.200 0.062 0.000 0.863 7 S CB 1.891 65.116 63.200 0.042 0.000 1.121 7 S HN 0.785 nan 8.310 nan 0.000 0.479 8 G N -0.009 108.789 108.800 -0.004 0.000 2.231 8 G HA2 -0.049 3.889 3.960 -0.036 0.000 0.206 8 G HA3 -0.049 3.889 3.960 -0.036 0.000 0.206 8 G C 0.425 175.274 174.900 -0.085 0.000 0.996 8 G CA -0.212 44.861 45.100 -0.046 0.000 0.645 8 G HN 1.148 nan 8.290 nan 0.000 0.498 9 G N -0.247 108.510 108.800 -0.072 0.000 2.684 9 G HA2 0.743 4.682 3.960 -0.036 0.000 0.255 9 G HA3 0.743 4.682 3.960 -0.036 0.000 0.255 9 G C 0.609 175.467 174.900 -0.069 0.000 1.219 9 G CA 0.933 45.981 45.100 -0.087 0.000 0.901 9 G HN 1.753 nan 8.290 nan 0.000 0.548 10 G N -1.595 107.167 108.800 -0.064 0.000 2.343 10 G HA2 0.459 4.397 3.960 -0.036 0.000 0.289 10 G HA3 0.459 4.397 3.960 -0.036 0.000 0.289 10 G C -1.766 173.112 174.900 -0.036 0.000 1.295 10 G CA -0.493 44.577 45.100 -0.051 0.000 0.869 10 G HN 1.238 nan 8.290 nan 0.000 0.522 11 L N 0.876 122.089 121.223 -0.017 0.000 2.265 11 L HA 0.759 5.077 4.340 -0.036 0.000 0.288 11 L C -0.035 176.853 176.870 0.030 0.000 1.058 11 L CA -0.605 54.250 54.840 0.024 0.000 0.809 11 L CB 1.144 43.236 42.059 0.056 0.000 1.179 11 L HN 0.696 nan 8.230 nan 0.000 0.429 12 V N 3.335 123.273 119.914 0.039 0.000 2.823 12 V HA 0.504 4.603 4.120 -0.036 0.000 0.312 12 V C -0.132 175.992 176.094 0.049 0.000 1.072 12 V CA -1.055 61.259 62.300 0.023 0.000 0.937 12 V CB 1.516 33.334 31.823 -0.008 0.000 1.013 12 V HN 0.666 nan 8.190 nan 0.000 0.430 13 Q N 2.199 122.021 119.800 0.036 0.000 2.364 13 Q HA 0.251 4.569 4.340 -0.036 0.000 0.267 13 Q C -2.431 173.588 176.000 0.032 0.000 0.999 13 Q CA -1.460 54.365 55.803 0.036 0.000 0.886 13 Q CB 0.807 29.558 28.738 0.022 0.000 1.243 13 Q HN 0.466 nan 8.270 nan 0.000 0.415 14 P HA -0.028 nan 4.420 nan 0.000 0.264 14 P C 0.564 177.877 177.300 0.022 0.000 1.193 14 P CA 1.051 64.172 63.100 0.034 0.000 0.763 14 P CB 0.380 32.099 31.700 0.032 0.000 0.810 15 G N 1.761 110.574 108.800 0.023 0.000 2.225 15 G HA2 -0.177 3.761 3.960 -0.036 0.000 0.254 15 G HA3 -0.177 3.761 3.960 -0.036 0.000 0.254 15 G C 0.652 175.556 174.900 0.006 0.000 0.988 15 G CA -0.069 45.039 45.100 0.014 0.000 0.625 15 G HN 0.886 nan 8.290 nan 0.000 0.527 16 G N -0.266 108.536 108.800 0.003 0.000 2.588 16 G HA2 0.724 4.662 3.960 -0.036 0.000 0.281 16 G HA3 0.724 4.662 3.960 -0.036 0.000 0.281 16 G C 0.255 175.139 174.900 -0.028 0.000 1.236 16 G CA 0.956 46.049 45.100 -0.012 0.000 0.969 16 G HN 1.746 nan 8.290 nan 0.000 0.504 17 S N -1.505 114.164 115.700 -0.052 0.000 2.595 17 S HA 0.792 5.241 4.470 -0.036 0.000 0.281 17 S C -1.114 173.412 174.600 -0.122 0.000 1.117 17 S CA -0.841 57.305 58.200 -0.090 0.000 0.873 17 S CB 1.954 65.104 63.200 -0.084 0.000 1.108 17 S HN 0.585 nan 8.310 nan 0.000 0.477 18 L N 0.991 122.100 121.223 -0.189 0.000 2.472 18 L HA 0.582 4.901 4.340 -0.036 0.000 0.260 18 L C -0.717 175.992 176.870 -0.269 0.000 0.963 18 L CA -0.639 54.073 54.840 -0.213 0.000 0.829 18 L CB 2.598 44.506 42.059 -0.251 0.000 1.348 18 L HN 0.901 nan 8.230 nan 0.000 0.408 19 R N 2.763 123.137 120.500 -0.209 0.000 2.295 19 R HA 0.599 4.917 4.340 -0.036 0.000 0.324 19 R C -1.462 174.734 176.300 -0.173 0.000 0.968 19 R CA -0.664 55.317 56.100 -0.198 0.000 0.837 19 R CB 1.051 31.273 30.300 -0.130 0.000 1.133 19 R HN 0.353 nan 8.270 nan 0.000 0.450 20 L N 2.479 123.550 121.223 -0.254 0.000 2.357 20 L HA 0.425 4.743 4.340 -0.036 0.000 0.273 20 L C -0.124 176.801 176.870 0.093 0.000 1.080 20 L CA 0.198 54.924 54.840 -0.191 0.000 0.803 20 L CB 1.903 43.618 42.059 -0.574 0.000 1.174 20 L HN 0.654 nan 8.230 nan 0.000 0.443 21 S N 0.432 116.252 115.700 0.200 0.000 2.568 21 S HA 0.610 5.059 4.470 -0.036 0.000 0.302 21 S C -1.081 173.676 174.600 0.263 0.000 1.082 21 S CA -0.582 57.755 58.200 0.229 0.000 1.009 21 S CB 1.797 65.080 63.200 0.140 0.000 1.069 21 S HN 0.707 nan 8.310 nan 0.000 0.500 22 c N 3.035 121.686 118.600 0.086 0.000 2.442 22 c HA 0.782 5.331 4.570 -0.036 0.000 0.335 22 c C 0.045 174.039 174.090 -0.160 0.000 1.134 22 c CA -0.531 55.777 56.329 -0.036 0.000 1.344 22 c CB -1.046 41.339 42.510 -0.208 0.000 1.956 22 c HN 0.960 nan 8.230 nan 0.000 0.438 23 A N 4.715 127.455 122.820 -0.134 0.000 2.320 23 A HA 0.768 5.066 4.320 -0.036 0.000 0.287 23 A C 0.275 177.745 177.584 -0.189 0.000 1.181 23 A CA 0.185 52.102 52.037 -0.200 0.000 0.831 23 A CB 0.451 19.370 19.000 -0.135 0.000 1.102 23 A HN 1.778 nan 8.150 nan 0.000 0.513 24 A N 2.470 125.093 122.820 -0.329 0.000 2.330 24 A HA 0.831 5.130 4.320 -0.036 0.000 0.327 24 A C 0.160 177.551 177.584 -0.322 0.000 1.155 24 A CA 0.127 52.022 52.037 -0.237 0.000 0.803 24 A CB 0.927 19.792 19.000 -0.224 0.000 1.208 24 A HN 2.113 nan 8.150 nan 0.000 0.477 25 S N 0.606 116.209 115.700 -0.163 0.000 2.579 25 S HA 0.694 5.142 4.470 -0.036 0.000 0.272 25 S C 0.394 174.985 174.600 -0.016 0.000 1.141 25 S CA 0.403 58.506 58.200 -0.163 0.000 0.843 25 S CB 1.147 64.287 63.200 -0.100 0.000 1.122 25 S HN 2.672 nan 8.310 nan 0.000 0.468 26 G N 0.590 109.371 108.800 -0.031 0.000 2.143 26 G HA2 -0.067 3.871 3.960 -0.036 0.000 0.249 26 G HA3 -0.067 3.871 3.960 -0.036 0.000 0.249 26 G C -0.171 174.849 174.900 0.200 0.000 0.981 26 G CA 0.663 45.802 45.100 0.064 0.000 0.665 26 G HN 2.048 nan 8.290 nan 0.000 0.528 27 F N -2.974 116.956 119.950 -0.033 0.000 2.817 27 F HA 0.685 5.181 4.527 -0.053 0.000 0.317 27 F C -0.151 175.709 175.800 0.100 0.000 1.168 27 F CA -0.840 57.168 58.000 0.013 0.000 0.911 27 F CB 0.459 39.414 39.000 -0.074 0.000 1.337 27 F HN 0.010 nan 8.300 nan 0.000 0.464 28 T N 3.023 117.761 114.554 0.307 0.000 2.987 28 T HA 0.104 4.432 4.350 -0.036 0.000 0.288 28 T C 0.584 175.483 174.700 0.332 0.000 0.981 28 T CA -0.028 62.208 62.100 0.226 0.000 1.031 28 T CB -0.352 68.667 68.868 0.252 0.000 0.976 28 T HN 0.570 nan 8.240 nan 0.000 0.612 29 F N 3.586 123.411 119.950 -0.209 0.000 2.091 29 F HA -0.211 4.290 4.527 -0.043 0.000 0.299 29 F C 2.478 178.363 175.800 0.142 0.000 1.103 29 F CA 2.031 59.929 58.000 -0.169 0.000 1.228 29 F CB -0.456 38.337 39.000 -0.345 0.000 0.984 29 F HN 0.559 nan 8.300 nan 0.000 0.477 30 S N -0.976 114.797 115.700 0.121 0.000 2.469 30 S HA -0.184 4.265 4.470 -0.036 0.000 0.238 30 S C 1.476 176.091 174.600 0.025 0.000 0.998 30 S CA 1.338 59.550 58.200 0.019 0.000 0.957 30 S CB -0.590 62.645 63.200 0.057 0.000 0.764 30 S HN 0.416 nan 8.310 nan 0.000 0.514 31 D N 0.103 120.570 120.400 0.112 0.000 2.323 31 D HA 0.196 4.815 4.640 -0.036 0.000 0.209 31 D C -0.378 175.890 176.300 -0.053 0.000 0.973 31 D CA 0.591 54.584 54.000 -0.012 0.000 0.874 31 D CB 0.062 40.784 40.800 -0.130 0.000 0.930 31 D HN 0.518 nan 8.370 nan 0.000 0.521 32 Y N -0.677 119.676 120.300 0.088 0.000 2.524 32 Y HA 0.576 5.110 4.550 -0.028 0.000 0.344 32 Y C 1.068 176.793 175.900 -0.292 0.000 1.012 32 Y CA -1.294 56.747 58.100 -0.098 0.000 1.068 32 Y CB 1.752 40.137 38.460 -0.125 0.000 1.249 32 Y HN -0.265 nan 8.280 nan 0.000 0.468 33 G N 2.154 110.675 108.800 -0.465 0.000 2.476 33 G HA2 0.586 4.525 3.960 -0.036 0.000 0.286 33 G HA3 0.586 4.525 3.960 -0.036 0.000 0.286 33 G C -0.923 173.778 174.900 -0.332 0.000 1.177 33 G CA -0.443 44.373 45.100 -0.473 0.000 0.870 33 G HN 0.406 nan 8.290 nan 0.000 0.528 34 I N -0.010 120.341 120.570 -0.365 0.000 2.785 34 I HA 0.675 4.824 4.170 -0.036 0.000 0.302 34 I C 0.132 176.156 176.117 -0.154 0.000 1.069 34 I CA -1.098 60.054 61.300 -0.247 0.000 1.045 34 I CB 1.482 39.330 38.000 -0.252 0.000 1.236 34 I HN 0.630 nan 8.210 nan 0.000 0.429 35 A N 3.557 126.312 122.820 -0.108 0.000 2.423 35 A HA 0.779 5.078 4.320 -0.036 0.000 0.304 35 A C -2.106 175.372 177.584 -0.178 0.000 1.104 35 A CA -0.499 51.570 52.037 0.054 0.000 0.757 35 A CB 1.084 20.282 19.000 0.329 0.000 1.313 35 A HN 0.665 nan 8.150 nan 0.000 0.423 36 W N 1.173 122.481 121.300 0.014 0.000 2.391 36 W HA 0.558 5.203 4.660 -0.025 0.000 0.311 36 W C -0.492 176.013 176.519 -0.022 0.000 1.087 36 W CA -0.261 57.099 57.345 0.025 0.000 1.209 36 W CB 1.924 31.441 29.460 0.094 0.000 1.273 36 W HN 0.464 nan 8.180 nan 0.000 0.482 37 V N 4.363 124.439 119.914 0.270 0.000 2.769 37 V HA 0.642 4.741 4.120 -0.036 0.000 0.312 37 V C -0.152 176.146 176.094 0.340 0.000 1.061 37 V CA -1.385 61.082 62.300 0.278 0.000 0.931 37 V CB 1.824 33.788 31.823 0.235 0.000 1.010 37 V HN 0.574 nan 8.190 nan 0.000 0.433 38 R N 2.571 123.177 120.500 0.177 0.000 2.807 38 R HA 0.786 5.104 4.340 -0.036 0.000 0.276 38 R C -1.080 175.277 176.300 0.096 0.000 0.979 38 R CA -0.890 55.172 56.100 -0.062 0.000 0.928 38 R CB 2.212 32.129 30.300 -0.638 0.000 1.191 38 R HN 0.655 nan 8.270 nan 0.000 0.471 39 Q N 2.128 121.978 119.800 0.082 0.000 2.347 39 Q HA 0.446 4.764 4.340 -0.036 0.000 0.265 39 Q C -1.134 174.904 176.000 0.064 0.000 1.024 39 Q CA -0.564 55.321 55.803 0.137 0.000 0.731 39 Q CB 2.025 30.934 28.738 0.285 0.000 1.245 39 Q HN 0.849 nan 8.270 nan 0.000 0.472 40 A N 4.927 127.780 122.820 0.056 0.000 2.498 40 A HA 0.369 4.668 4.320 -0.036 0.000 0.239 40 A C -2.250 175.383 177.584 0.083 0.000 1.068 40 A CA -0.927 51.151 52.037 0.068 0.000 0.766 40 A CB -0.237 18.805 19.000 0.070 0.000 1.003 40 A HN 0.572 nan 8.150 nan 0.000 0.497 41 P HA 0.208 nan 4.420 nan 0.000 0.262 41 P C 0.994 178.349 177.300 0.092 0.000 1.199 41 P CA 1.840 64.997 63.100 0.095 0.000 0.763 41 P CB 0.413 32.182 31.700 0.115 0.000 0.790 42 G N 1.670 110.521 108.800 0.085 0.000 2.168 42 G HA2 -0.286 3.652 3.960 -0.036 0.000 0.263 42 G HA3 -0.286 3.652 3.960 -0.036 0.000 0.263 42 G C 0.294 175.233 174.900 0.066 0.000 0.977 42 G CA 0.476 45.620 45.100 0.075 0.000 0.659 42 G HN 0.512 nan 8.290 nan 0.000 0.533 43 K N -0.269 120.173 120.400 0.071 0.000 2.354 43 K HA 0.719 5.017 4.320 -0.036 0.000 0.238 43 K C 1.231 177.872 176.600 0.068 0.000 1.068 43 K CA 0.171 56.496 56.287 0.065 0.000 0.925 43 K CB 0.594 33.133 32.500 0.066 0.000 1.286 43 K HN 0.351 nan 8.250 nan 0.000 0.500 44 G N -0.105 108.734 108.800 0.065 0.000 2.563 44 G HA2 0.354 4.292 3.960 -0.036 0.000 0.283 44 G HA3 0.354 4.292 3.960 -0.036 0.000 0.283 44 G C -0.727 174.231 174.900 0.095 0.000 1.309 44 G CA -0.692 44.448 45.100 0.066 0.000 1.022 44 G HN 0.346 nan 8.290 nan 0.000 0.501 45 L N 0.114 121.400 121.223 0.104 0.000 2.331 45 L HA 0.363 4.682 4.340 -0.036 0.000 0.278 45 L C 0.366 177.344 176.870 0.179 0.000 1.106 45 L CA -0.069 54.870 54.840 0.165 0.000 0.824 45 L CB 1.143 43.305 42.059 0.171 0.000 1.142 45 L HN 0.574 nan 8.230 nan 0.000 0.443 46 E N 3.312 123.632 120.200 0.199 0.000 2.216 46 E HA 0.125 4.454 4.350 -0.036 0.000 0.260 46 E C -1.393 175.364 176.600 0.261 0.000 0.880 46 E CA -0.825 55.696 56.400 0.201 0.000 0.765 46 E CB 1.192 30.967 29.700 0.126 0.000 1.174 46 E HN 0.490 nan 8.360 nan 0.000 0.417 47 W N 5.669 127.044 121.300 0.125 0.000 2.210 47 W HA 0.185 4.822 4.660 -0.039 0.000 0.330 47 W C -0.362 176.254 176.519 0.162 0.000 1.334 47 W CA -0.003 57.425 57.345 0.140 0.000 1.227 47 W CB 0.977 30.503 29.460 0.109 0.000 1.178 47 W HN 0.394 nan 8.180 nan 0.000 0.560 48 V N 4.309 123.865 119.914 -0.597 0.000 2.721 48 V HA 0.489 4.587 4.120 -0.036 0.000 0.236 48 V C 0.681 176.212 176.094 -0.939 0.000 1.116 48 V CA 0.835 62.840 62.300 -0.491 0.000 1.148 48 V CB -0.621 31.218 31.823 0.026 0.000 0.886 48 V HN 0.711 nan 8.190 nan 0.000 0.490 49 A N -0.497 121.785 122.820 -0.896 0.000 2.606 49 A HA 0.788 5.086 4.320 -0.036 0.000 0.293 49 A C -2.056 175.548 177.584 0.034 0.000 1.082 49 A CA -0.331 51.433 52.037 -0.455 0.000 0.685 49 A CB 2.047 21.048 19.000 0.003 0.000 1.284 49 A HN 0.245 nan 8.150 nan 0.000 0.408 50 F N 0.944 120.953 119.950 0.098 0.000 2.574 50 F HA 0.756 5.261 4.527 -0.037 0.000 0.313 50 F C -1.374 174.400 175.800 -0.044 0.000 1.130 50 F CA -0.816 57.307 58.000 0.205 0.000 0.936 50 F CB 1.326 40.615 39.000 0.482 0.000 1.219 50 F HN 0.626 nan 8.300 nan 0.000 0.445 51 I N 5.361 125.376 120.570 -0.925 0.000 2.509 51 I HA 0.483 4.632 4.170 -0.036 0.000 0.293 51 I C -0.230 175.135 176.117 -1.254 0.000 1.020 51 I CA -0.423 60.356 61.300 -0.867 0.000 1.088 51 I CB 1.852 39.639 38.000 -0.355 0.000 1.267 51 I HN 0.804 nan 8.210 nan 0.000 0.430 52 S N 4.209 119.424 115.700 -0.810 0.000 2.641 52 S HA 0.118 4.567 4.470 -0.036 0.000 0.261 52 S C 1.044 175.549 174.600 -0.159 0.000 1.257 52 S CA -0.070 57.931 58.200 -0.333 0.000 0.983 52 S CB 0.810 64.066 63.200 0.092 0.000 0.990 52 S HN 0.748 nan 8.310 nan 0.000 0.572 53 D N 0.670 121.148 120.400 0.130 0.000 2.133 53 D HA -0.217 4.401 4.640 -0.036 0.000 0.192 53 D C 1.191 177.411 176.300 -0.132 0.000 1.001 53 D CA 1.488 55.511 54.000 0.038 0.000 0.844 53 D CB -0.470 40.459 40.800 0.214 0.000 0.944 53 D HN 0.528 nan 8.370 nan 0.000 0.447 54 L N -0.377 120.700 121.223 -0.243 0.000 3.017 54 L HA 0.464 4.782 4.340 -0.036 0.000 0.255 54 L C 1.051 177.819 176.870 -0.170 0.000 1.247 54 L CA 0.011 54.655 54.840 -0.326 0.000 1.038 54 L CB 0.304 41.937 42.059 -0.709 0.000 1.380 54 L HN 0.136 nan 8.230 nan 0.000 0.548 55 A N -1.168 121.596 122.820 -0.094 0.000 2.910 55 A HA -0.312 3.986 4.320 -0.036 0.000 0.267 55 A C 1.253 178.922 177.584 0.141 0.000 1.310 55 A CA 1.685 53.722 52.037 -0.000 0.000 0.934 55 A CB -2.412 16.616 19.000 0.047 0.000 1.057 55 A HN 0.624 nan 8.150 nan 0.000 0.742 56 Y N -0.579 119.711 120.300 -0.016 0.000 2.224 56 Y HA -0.028 4.503 4.550 -0.032 0.000 0.289 56 Y C 1.750 177.650 175.900 0.000 0.000 1.146 56 Y CA 1.390 59.491 58.100 0.003 0.000 1.182 56 Y CB 0.173 38.640 38.460 0.011 0.000 0.983 56 Y HN 0.693 nan 8.280 nan 0.000 0.524 57 T N 0.235 114.863 114.554 0.123 0.000 2.937 57 T HA 0.548 4.877 4.350 -0.036 0.000 0.297 57 T C -1.110 173.471 174.700 -0.199 0.000 0.991 57 T CA -0.547 61.564 62.100 0.018 0.000 0.990 57 T CB 0.582 69.506 68.868 0.092 0.000 0.991 57 T HN 0.044 nan 8.240 nan 0.000 0.440 58 I N 5.048 125.499 120.570 -0.199 0.000 2.545 58 I HA 0.498 4.647 4.170 -0.036 0.000 0.292 58 I C -1.117 174.917 176.117 -0.138 0.000 1.040 58 I CA -1.201 59.940 61.300 -0.265 0.000 1.068 58 I CB 2.223 40.123 38.000 -0.167 0.000 1.251 58 I HN 0.687 nan 8.210 nan 0.000 0.424 59 Y N 4.199 124.571 120.300 0.121 0.000 2.485 59 Y HA 0.591 5.121 4.550 -0.034 0.000 0.345 59 Y C -1.076 174.777 175.900 -0.079 0.000 0.998 59 Y CA -1.068 57.168 58.100 0.228 0.000 1.059 59 Y CB 2.206 41.007 38.460 0.569 0.000 1.234 59 Y HN 0.317 nan 8.280 nan 0.000 0.461 60 Y N 0.507 121.054 120.300 0.412 0.000 2.477 60 Y HA 0.638 5.167 4.550 -0.035 0.000 0.347 60 Y C 0.071 176.017 175.900 0.076 0.000 0.981 60 Y CA -1.467 56.679 58.100 0.078 0.000 1.033 60 Y CB 1.784 40.286 38.460 0.071 0.000 1.245 60 Y HN 0.709 nan 8.280 nan 0.000 0.455 61 A N 1.793 124.615 122.820 0.003 0.000 2.445 61 A HA 0.114 4.412 4.320 -0.036 0.000 0.242 61 A C 0.981 178.623 177.584 0.097 0.000 1.075 61 A CA -0.113 51.994 52.037 0.117 0.000 0.777 61 A CB 0.167 19.167 19.000 -0.001 0.000 1.013 61 A HN 0.926 nan 8.150 nan 0.000 0.493 62 D N 1.025 121.494 120.400 0.114 0.000 2.144 62 D HA -0.134 4.484 4.640 -0.036 0.000 0.199 62 D C 1.837 178.132 176.300 -0.008 0.000 0.984 62 D CA 2.107 56.144 54.000 0.062 0.000 0.834 62 D CB -0.104 40.737 40.800 0.068 0.000 0.955 62 D HN 0.690 nan 8.370 nan 0.000 0.465 63 T N -0.324 114.217 114.554 -0.020 0.000 2.946 63 T HA -0.104 4.225 4.350 -0.036 0.000 0.271 63 T C 1.585 176.174 174.700 -0.185 0.000 1.104 63 T CA 0.731 62.788 62.100 -0.071 0.000 1.114 63 T CB 0.125 68.966 68.868 -0.046 0.000 0.867 63 T HN -0.072 nan 8.240 nan 0.000 0.513 64 V N -0.123 119.637 119.914 -0.258 0.000 3.485 64 V HA 0.258 4.357 4.120 -0.036 0.000 0.280 64 V C 1.045 176.881 176.094 -0.430 0.000 1.495 64 V CA 0.258 62.222 62.300 -0.559 0.000 1.018 64 V CB 0.811 32.175 31.823 -0.765 0.000 0.818 64 V HN 0.438 nan 8.190 nan 0.000 0.436 65 T N -0.184 114.232 114.554 -0.229 0.000 2.930 65 T HA 0.412 4.741 4.350 -0.036 0.000 0.306 65 T C 1.329 175.911 174.700 -0.198 0.000 1.045 65 T CA 1.432 63.398 62.100 -0.222 0.000 1.134 65 T CB 0.745 69.583 68.868 -0.050 0.000 0.961 65 T HN 0.962 nan 8.240 nan 0.000 0.545 66 G N 4.608 113.262 108.800 -0.243 0.000 2.299 66 G HA2 -0.264 3.675 3.960 -0.036 0.000 0.237 66 G HA3 -0.264 3.675 3.960 -0.036 0.000 0.237 66 G C 1.179 176.015 174.900 -0.106 0.000 1.027 66 G CA 0.653 45.668 45.100 -0.141 0.000 0.619 66 G HN 0.700 nan 8.290 nan 0.000 0.513 67 R N -1.094 119.348 120.500 -0.096 0.000 2.146 67 R HA 0.377 4.695 4.340 -0.036 0.000 0.206 67 R C 0.294 176.725 176.300 0.218 0.000 1.049 67 R CA 0.378 56.509 56.100 0.052 0.000 1.029 67 R CB 0.173 30.524 30.300 0.085 0.000 0.949 67 R HN 0.264 nan 8.270 nan 0.000 0.471 68 F N 0.552 120.368 119.950 -0.223 0.000 2.425 68 F HA 0.352 4.857 4.527 -0.036 0.000 0.331 68 F C 0.170 175.855 175.800 -0.192 0.000 1.085 68 F CA -0.956 56.940 58.000 -0.172 0.000 1.028 68 F CB 1.957 40.901 39.000 -0.093 0.000 1.177 68 F HN -0.304 nan 8.300 nan 0.000 0.487 69 T N 4.619 119.241 114.554 0.112 0.000 2.847 69 T HA 0.435 4.764 4.350 -0.036 0.000 0.291 69 T C -0.341 174.513 174.700 0.256 0.000 0.998 69 T CA -0.382 61.839 62.100 0.203 0.000 0.967 69 T CB 1.002 69.928 68.868 0.096 0.000 0.954 69 T HN 0.458 nan 8.240 nan 0.000 0.441 70 I N 3.902 124.720 120.570 0.413 0.000 2.428 70 I HA 0.573 4.721 4.170 -0.036 0.000 0.289 70 I C 0.025 176.283 176.117 0.235 0.000 1.019 70 I CA 0.182 61.657 61.300 0.291 0.000 1.351 70 I CB 0.585 38.727 38.000 0.237 0.000 1.412 70 I HN 0.774 nan 8.210 nan 0.000 0.513 71 S N 6.581 122.441 115.700 0.266 0.000 2.638 71 S HA 0.777 5.226 4.470 -0.036 0.000 0.274 71 S C -0.926 173.840 174.600 0.277 0.000 1.157 71 S CA -1.116 57.230 58.200 0.243 0.000 0.826 71 S CB 2.060 65.405 63.200 0.242 0.000 1.139 71 S HN 0.825 nan 8.310 nan 0.000 0.474 72 R N -0.531 120.108 120.500 0.232 0.000 2.836 72 R HA 0.809 5.127 4.340 -0.036 0.000 0.269 72 R C -2.085 174.365 176.300 0.250 0.000 1.010 72 R CA -0.781 55.455 56.100 0.226 0.000 0.930 72 R CB 1.155 31.568 30.300 0.188 0.000 1.218 72 R HN 0.519 nan 8.270 nan 0.000 0.473 73 D N 0.408 120.938 120.400 0.216 0.000 2.420 73 D HA 0.240 4.859 4.640 -0.036 0.000 0.255 73 D C -0.379 176.011 176.300 0.149 0.000 1.185 73 D CA -0.526 53.581 54.000 0.178 0.000 0.904 73 D CB 1.104 42.016 40.800 0.188 0.000 1.102 73 D HN 0.542 nan 8.370 nan 0.000 0.534 74 N N 0.722 119.542 118.700 0.200 0.000 2.223 74 N HA -0.166 4.552 4.740 -0.036 0.000 0.185 74 N C 1.790 177.362 175.510 0.104 0.000 1.016 74 N CA 1.263 54.461 53.050 0.247 0.000 0.863 74 N CB 0.055 38.648 38.487 0.177 0.000 0.983 74 N HN 0.495 nan 8.380 nan 0.000 0.429 75 S N -0.149 115.580 115.700 0.049 0.000 2.428 75 S HA 0.030 4.478 4.470 -0.036 0.000 0.230 75 S C 1.541 176.111 174.600 -0.050 0.000 1.014 75 S CA 0.740 58.942 58.200 0.004 0.000 0.957 75 S CB -0.011 63.199 63.200 0.015 0.000 0.784 75 S HN 0.176 nan 8.310 nan 0.000 0.499 76 K N 0.838 121.192 120.400 -0.076 0.000 2.374 76 K HA 0.204 4.502 4.320 -0.036 0.000 0.196 76 K C -0.309 176.105 176.600 -0.309 0.000 1.023 76 K CA 0.006 56.211 56.287 -0.137 0.000 1.103 76 K CB 0.004 32.460 32.500 -0.073 0.000 0.848 76 K HN 0.294 nan 8.250 nan 0.000 0.528 77 N N 1.685 120.106 118.700 -0.464 0.000 2.721 77 N HA -0.132 4.587 4.740 -0.036 0.000 0.249 77 N C -1.006 173.747 175.510 -1.262 0.000 1.072 77 N CA 1.243 53.630 53.050 -1.104 0.000 0.710 77 N CB -1.484 36.531 38.487 -0.788 0.000 0.993 77 N HN 0.121 nan 8.380 nan 0.000 0.547 78 T N 0.719 114.776 114.554 -0.830 0.000 2.829 78 T HA 0.605 4.933 4.350 -0.036 0.000 0.280 78 T C 0.240 174.667 174.700 -0.456 0.000 0.999 78 T CA -0.646 61.073 62.100 -0.635 0.000 0.983 78 T CB 2.508 71.033 68.868 -0.572 0.000 0.968 78 T HN 0.197 nan 8.240 nan 0.000 0.446 79 L N 3.236 124.262 121.223 -0.329 0.000 2.331 79 L HA 0.726 5.044 4.340 -0.036 0.000 0.275 79 L C -1.736 175.025 176.870 -0.181 0.000 1.022 79 L CA -0.496 54.293 54.840 -0.085 0.000 0.812 79 L CB 0.885 42.976 42.059 0.053 0.000 1.257 79 L HN 0.594 nan 8.230 nan 0.000 0.435 80 Y N 4.154 124.653 120.300 0.332 0.000 2.536 80 Y HA 0.712 5.246 4.550 -0.027 0.000 0.347 80 Y C -0.973 175.065 175.900 0.230 0.000 1.000 80 Y CA -0.885 57.370 58.100 0.259 0.000 1.051 80 Y CB 1.962 40.486 38.460 0.107 0.000 1.259 80 Y HN 0.467 nan 8.280 nan 0.000 0.468 81 L N 2.617 123.876 121.223 0.060 0.000 2.446 81 L HA 0.477 4.796 4.340 -0.036 0.000 0.268 81 L C -1.090 175.569 176.870 -0.351 0.000 0.975 81 L CA -0.673 53.969 54.840 -0.329 0.000 0.848 81 L CB 1.618 43.020 42.059 -1.095 0.000 1.225 81 L HN 0.670 nan 8.230 nan 0.000 0.410 82 Q N 4.740 124.396 119.800 -0.240 0.000 2.296 82 Q HA 0.605 4.923 4.340 -0.036 0.000 0.257 82 Q C -1.371 174.368 176.000 -0.436 0.000 0.942 82 Q CA 0.366 56.005 55.803 -0.273 0.000 0.939 82 Q CB 1.086 29.739 28.738 -0.143 0.000 1.198 82 Q HN 0.651 nan 8.270 nan 0.000 0.429 83 M N 4.227 123.491 119.600 -0.560 0.000 2.078 83 M HA 0.453 4.912 4.480 -0.036 0.000 0.320 83 M C -0.901 175.239 176.300 -0.267 0.000 0.969 83 M CA -0.696 54.146 55.300 -0.764 0.000 0.929 83 M CB 1.335 33.260 32.600 -1.124 0.000 1.504 83 M HN 0.499 nan 8.290 nan 0.000 0.419 84 N N 0.499 119.171 118.700 -0.047 0.000 2.477 84 N HA 0.408 5.126 4.740 -0.036 0.000 0.284 84 N C -0.108 175.442 175.510 0.066 0.000 1.182 84 N CA -0.469 52.581 53.050 0.000 0.000 0.949 84 N CB 1.535 40.023 38.487 0.002 0.000 1.204 84 N HN 0.638 nan 8.380 nan 0.000 0.526 85 S N -0.381 115.338 115.700 0.032 0.000 3.631 85 S HA -0.175 4.274 4.470 -0.036 0.000 0.366 85 S C 0.018 174.658 174.600 0.066 0.000 0.993 85 S CA 0.119 58.343 58.200 0.040 0.000 1.167 85 S CB -1.537 61.683 63.200 0.034 0.000 0.909 85 S HN 0.362 nan 8.310 nan 0.000 0.478 86 L N 0.768 122.028 121.223 0.062 0.000 2.453 86 L HA 0.306 4.625 4.340 -0.036 0.000 0.272 86 L C 0.888 177.802 176.870 0.073 0.000 1.182 86 L CA 0.339 55.231 54.840 0.087 0.000 0.858 86 L CB 0.408 42.496 42.059 0.048 0.000 1.120 86 L HN 0.237 nan 8.230 nan 0.000 0.474 87 R N 1.262 121.816 120.500 0.091 0.000 2.787 87 R HA 0.472 4.791 4.340 -0.036 0.000 0.271 87 R C 0.815 177.167 176.300 0.087 0.000 0.993 87 R CA 0.109 56.252 56.100 0.073 0.000 0.993 87 R CB 1.437 31.773 30.300 0.060 0.000 1.155 87 R HN 0.677 nan 8.270 nan 0.000 0.486 88 A N 1.412 124.277 122.820 0.075 0.000 1.927 88 A HA -0.258 4.041 4.320 -0.036 0.000 0.220 88 A C 1.385 179.028 177.584 0.098 0.000 1.185 88 A CA 2.076 54.165 52.037 0.087 0.000 0.639 88 A CB -0.542 18.499 19.000 0.069 0.000 0.820 88 A HN 0.841 nan 8.150 nan 0.000 0.451 89 E N 0.567 120.816 120.200 0.083 0.000 2.265 89 E HA -0.128 4.201 4.350 -0.036 0.000 0.196 89 E C 1.026 177.692 176.600 0.110 0.000 0.996 89 E CA 1.165 57.614 56.400 0.082 0.000 0.832 89 E CB -0.183 29.551 29.700 0.056 0.000 0.756 89 E HN 0.615 nan 8.360 nan 0.000 0.491 90 D N 0.345 120.834 120.400 0.149 0.000 2.347 90 D HA -0.033 4.586 4.640 -0.036 0.000 0.213 90 D C 0.011 176.484 176.300 0.289 0.000 0.985 90 D CA 0.463 54.611 54.000 0.247 0.000 0.879 90 D CB -0.147 40.841 40.800 0.313 0.000 0.919 90 D HN 0.044 nan 8.370 nan 0.000 0.526 91 T N 1.760 116.435 114.554 0.202 0.000 2.738 91 T HA 0.302 4.631 4.350 -0.036 0.000 0.277 91 T C 0.211 175.020 174.700 0.181 0.000 0.981 91 T CA 0.215 62.431 62.100 0.193 0.000 1.211 91 T CB 0.205 69.167 68.868 0.158 0.000 0.932 91 T HN 0.157 nan 8.240 nan 0.000 0.522 92 A N 3.474 126.430 122.820 0.227 0.000 2.586 92 A HA 0.596 4.894 4.320 -0.036 0.000 0.291 92 A C -0.681 176.982 177.584 0.132 0.000 1.062 92 A CA -0.836 51.258 52.037 0.096 0.000 0.666 92 A CB 0.929 19.853 19.000 -0.126 0.000 1.281 92 A HN 0.529 nan 8.150 nan 0.000 0.421 93 V N 1.285 121.203 119.914 0.007 0.000 2.572 93 V HA 0.272 4.371 4.120 -0.036 0.000 0.291 93 V C -0.882 175.095 176.094 -0.194 0.000 1.039 93 V CA 0.518 62.773 62.300 -0.075 0.000 1.055 93 V CB 0.221 31.920 31.823 -0.208 0.000 0.969 93 V HN 0.644 nan 8.190 nan 0.000 0.482 94 Y N 4.411 124.624 120.300 -0.145 0.000 2.328 94 Y HA 0.560 5.088 4.550 -0.038 0.000 0.337 94 Y C -0.309 175.665 175.900 0.123 0.000 0.966 94 Y CA -0.674 57.469 58.100 0.071 0.000 1.136 94 Y CB 1.239 39.765 38.460 0.110 0.000 1.170 94 Y HN 0.524 nan 8.280 nan 0.000 0.470 95 Y N 1.963 122.547 120.300 0.473 0.000 2.360 95 Y HA 0.499 5.026 4.550 -0.040 0.000 0.337 95 Y C 0.253 176.173 175.900 0.034 0.000 1.039 95 Y CA -1.396 56.886 58.100 0.304 0.000 1.109 95 Y CB 1.113 39.794 38.460 0.368 0.000 1.201 95 Y HN 0.665 nan 8.280 nan 0.000 0.458 96 c N 0.900 119.405 118.600 -0.158 0.000 2.365 96 c HA 0.980 5.528 4.570 -0.036 0.000 0.351 96 c C 0.052 173.924 174.090 -0.363 0.000 1.240 96 c CA -0.856 55.099 56.329 -0.623 0.000 2.062 96 c CB -0.087 41.841 42.510 -0.971 0.000 2.387 96 c HN 0.984 nan 8.230 nan 0.000 0.537 97 A N 3.417 125.935 122.820 -0.504 0.000 2.375 97 A HA 0.795 5.093 4.320 -0.036 0.000 0.295 97 A C -0.224 177.112 177.584 -0.412 0.000 1.066 97 A CA -0.740 50.921 52.037 -0.627 0.000 0.722 97 A CB 0.812 18.979 19.000 -1.389 0.000 1.206 97 A HN 1.084 nan 8.150 nan 0.000 0.435 98 R N 1.228 121.548 120.500 -0.300 0.000 2.490 98 R HA 0.526 4.845 4.340 -0.036 0.000 0.280 98 R C -0.687 175.457 176.300 -0.261 0.000 1.077 98 R CA -0.122 55.809 56.100 -0.282 0.000 1.065 98 R CB 0.410 30.458 30.300 -0.420 0.000 1.003 98 R HN 0.518 nan 8.270 nan 0.000 0.470 99 D N 0.856 121.121 120.400 -0.225 0.000 2.233 99 D HA 0.181 4.799 4.640 -0.036 0.000 0.240 99 D C 0.123 176.285 176.300 -0.230 0.000 1.074 99 D CA -0.602 53.260 54.000 -0.232 0.000 0.838 99 D CB 0.963 41.626 40.800 -0.229 0.000 1.124 99 D HN 0.524 nan 8.370 nan 0.000 0.475 100 N N 3.345 121.983 118.700 -0.104 0.000 2.348 100 N HA -0.126 4.593 4.740 -0.036 0.000 0.185 100 N C 0.178 175.700 175.510 0.020 0.000 1.019 100 N CA 0.588 53.672 53.050 0.057 0.000 0.880 100 N CB -0.151 38.373 38.487 0.061 0.000 0.965 100 N HN 0.731 nan 8.380 nan 0.000 0.437 101 W N -1.851 119.492 121.300 0.073 0.000 1.273 101 W HA -0.279 4.359 4.660 -0.036 0.000 0.240 101 W C 0.842 177.354 176.519 -0.012 0.000 0.987 101 W CA 0.683 58.038 57.345 0.016 0.000 0.393 101 W CB -1.580 27.873 29.460 -0.010 0.000 1.994 101 W HN 0.287 nan 8.180 nan 0.000 1.170 102 D N -1.009 119.462 120.400 0.119 0.000 2.716 102 D HA 0.519 5.138 4.640 -0.036 0.000 0.273 102 D C 0.996 177.284 176.300 -0.021 0.000 1.024 102 D CA 0.739 54.767 54.000 0.045 0.000 0.944 102 D CB -0.320 40.504 40.800 0.041 0.000 1.186 102 D HN 0.102 nan 8.370 nan 0.000 0.485 103 A N -0.030 122.770 122.820 -0.034 0.000 2.479 103 A HA 0.652 4.950 4.320 -0.036 0.000 0.296 103 A C -0.918 176.621 177.584 -0.075 0.000 1.121 103 A CA -0.825 51.180 52.037 -0.053 0.000 0.743 103 A CB 1.242 20.223 19.000 -0.032 0.000 1.323 103 A HN 0.119 nan 8.150 nan 0.000 0.415 104 M N 2.355 121.918 119.600 -0.061 0.000 2.350 104 M HA 0.116 4.574 4.480 -0.036 0.000 0.338 104 M C 0.161 176.482 176.300 0.034 0.000 1.559 104 M CA -0.064 55.181 55.300 -0.091 0.000 1.217 104 M CB 0.263 32.761 32.600 -0.171 0.000 1.808 104 M HN 0.842 nan 8.290 nan 0.000 0.458 105 D N 2.009 122.356 120.400 -0.089 0.000 2.422 105 D HA -0.029 4.590 4.640 -0.036 0.000 0.218 105 D C -0.426 175.617 176.300 -0.428 0.000 1.047 105 D CA 0.759 54.619 54.000 -0.233 0.000 0.885 105 D CB 0.264 40.871 40.800 -0.320 0.000 1.035 105 D HN 0.384 nan 8.370 nan 0.000 0.502 106 Y N -0.516 119.796 120.300 0.019 0.000 2.373 106 Y HA 0.443 4.996 4.550 0.004 0.000 0.336 106 Y C -0.962 175.018 175.900 0.133 0.000 0.979 106 Y CA -1.210 56.932 58.100 0.070 0.000 1.080 106 Y CB 1.351 39.733 38.460 -0.129 0.000 1.190 106 Y HN -0.209 nan 8.280 nan 0.000 0.446 107 W N 1.546 122.868 121.300 0.036 0.000 2.627 107 W HA 0.718 5.354 4.660 -0.041 0.000 0.339 107 W C 0.486 177.051 176.519 0.076 0.000 1.058 107 W CA -1.514 55.840 57.345 0.014 0.000 1.223 107 W CB 1.192 30.599 29.460 -0.089 0.000 1.389 107 W HN 0.682 nan 8.180 nan 0.000 0.541 108 G N 0.926 109.915 108.800 0.315 0.000 2.653 108 G HA2 0.104 4.043 3.960 -0.036 0.000 0.265 108 G HA3 0.104 4.043 3.960 -0.036 0.000 0.265 108 G C 0.426 175.560 174.900 0.390 0.000 1.237 108 G CA -0.280 44.980 45.100 0.267 0.000 0.946 108 G HN 0.427 nan 8.290 nan 0.000 0.522 109 Q N -0.421 119.549 119.800 0.283 0.000 2.432 109 Q HA 0.195 4.514 4.340 -0.036 0.000 0.205 109 Q C 1.367 177.523 176.000 0.261 0.000 0.945 109 Q CA 0.922 56.900 55.803 0.291 0.000 0.924 109 Q CB 0.034 28.870 28.738 0.163 0.000 1.016 109 Q HN 1.141 nan 8.270 nan 0.000 0.503 110 G N 0.113 109.021 108.800 0.180 0.000 2.661 110 G HA2 -0.171 3.767 3.960 -0.036 0.000 0.685 110 G HA3 -0.171 3.767 3.960 -0.036 0.000 0.685 110 G C -0.807 174.105 174.900 0.020 0.000 1.298 110 G CA -0.208 44.866 45.100 -0.044 0.000 0.855 110 G HN 0.139 nan 8.290 nan 0.000 0.560 111 T N -0.687 113.890 114.554 0.037 0.000 2.921 111 T HA 0.558 4.887 4.350 -0.036 0.000 0.297 111 T C -0.734 173.997 174.700 0.052 0.000 1.013 111 T CA -0.285 61.846 62.100 0.051 0.000 0.990 111 T CB 1.245 70.159 68.868 0.077 0.000 1.023 111 T HN 1.621 nan 8.240 nan 0.000 0.447 112 L N 6.503 127.738 121.223 0.021 0.000 2.281 112 L HA 0.685 5.004 4.340 -0.036 0.000 0.285 112 L C -0.910 175.976 176.870 0.026 0.000 1.074 112 L CA -0.054 54.806 54.840 0.034 0.000 0.817 112 L CB 0.790 42.848 42.059 -0.003 0.000 1.168 112 L HN 0.462 nan 8.230 nan 0.000 0.434 113 V N 4.686 124.650 119.914 0.083 0.000 2.370 113 V HA 0.488 4.586 4.120 -0.036 0.000 0.283 113 V C 0.072 176.214 176.094 0.079 0.000 1.023 113 V CA -0.417 61.898 62.300 0.026 0.000 0.857 113 V CB 1.515 33.289 31.823 -0.081 0.000 0.985 113 V HN 0.859 nan 8.190 nan 0.000 0.443 114 T N 4.664 119.244 114.554 0.043 0.000 2.786 114 T HA 0.519 4.848 4.350 -0.036 0.000 0.283 114 T C -0.361 174.401 174.700 0.103 0.000 0.992 114 T CA -0.379 61.769 62.100 0.079 0.000 0.954 114 T CB 1.513 70.393 68.868 0.020 0.000 0.934 114 T HN 0.324 nan 8.240 nan 0.000 0.440 115 V N 3.256 123.250 119.914 0.132 0.000 2.334 115 V HA 0.781 4.879 4.120 -0.036 0.000 0.281 115 V C 0.059 176.241 176.094 0.148 0.000 1.016 115 V CA -0.451 61.920 62.300 0.118 0.000 0.832 115 V CB 0.958 32.841 31.823 0.100 0.000 0.999 115 V HN 0.931 nan 8.190 nan 0.000 0.439 116 S N 2.791 118.583 115.700 0.155 0.000 2.552 116 S HA 0.396 4.845 4.470 -0.036 0.000 0.272 116 S C 0.640 175.299 174.600 0.097 0.000 1.150 116 S CA 0.160 58.451 58.200 0.151 0.000 0.849 116 S CB 2.136 65.522 63.200 0.309 0.000 1.113 116 S HN 0.868 nan 8.310 nan 0.000 0.458 117 S N 1.800 117.517 115.700 0.027 0.000 2.548 117 S HA 0.466 4.915 4.470 -0.036 0.000 0.215 117 S C 0.896 175.475 174.600 -0.034 0.000 0.976 117 S CA 0.254 58.457 58.200 0.004 0.000 0.908 117 S CB -0.194 62.999 63.200 -0.012 0.000 0.781 117 S HN 1.190 nan 8.310 nan 0.000 0.519 118 A N 1.911 124.660 122.820 -0.118 0.000 2.445 118 A HA 0.558 4.857 4.320 -0.036 0.000 0.242 118 A C 0.480 178.026 177.584 -0.063 0.000 1.075 118 A CA -0.307 51.568 52.037 -0.270 0.000 0.777 118 A CB 0.092 18.587 19.000 -0.843 0.000 1.013 118 A HN 0.365 nan 8.150 nan 0.000 0.493 119 S N 0.629 116.310 115.700 -0.032 0.000 2.584 119 S HA 0.345 4.793 4.470 -0.036 0.000 0.273 119 S C 0.450 175.201 174.600 0.252 0.000 1.311 119 S CA -0.384 57.876 58.200 0.099 0.000 1.034 119 S CB 0.808 64.041 63.200 0.055 0.000 0.939 119 S HN 0.755 nan 8.310 nan 0.000 0.513 120 T N 3.560 118.274 114.554 0.266 0.000 2.871 120 T HA 0.126 4.455 4.350 -0.036 0.000 0.296 120 T C 0.091 174.940 174.700 0.249 0.000 0.998 120 T CA 0.505 62.782 62.100 0.294 0.000 1.162 120 T CB -0.152 68.828 68.868 0.187 0.000 0.947 120 T HN 0.484 nan 8.240 nan 0.000 0.536 121 K N 2.030 122.619 120.400 0.315 0.000 2.513 121 K HA 0.544 4.843 4.320 -0.036 0.000 0.251 121 K C 0.038 176.784 176.600 0.243 0.000 0.939 121 K CA -0.737 55.688 56.287 0.230 0.000 0.793 121 K CB 1.546 34.152 32.500 0.176 0.000 1.241 121 K HN 0.707 nan 8.250 nan 0.000 0.431 122 G N 3.663 112.576 108.800 0.188 0.000 2.476 122 G HA2 0.348 4.287 3.960 -0.036 0.000 0.269 122 G HA3 0.348 4.287 3.960 -0.036 0.000 0.269 122 G C -2.414 172.505 174.900 0.031 0.000 1.195 122 G CA -1.141 44.041 45.100 0.136 0.000 0.843 122 G HN 0.441 nan 8.290 nan 0.000 0.545 123 P HA 0.172 nan 4.420 nan 0.000 0.272 123 P C -0.270 176.960 177.300 -0.117 0.000 1.223 123 P CA -0.236 62.831 63.100 -0.055 0.000 0.784 123 P CB 1.235 32.841 31.700 -0.156 0.000 0.923 124 S N 0.697 116.285 115.700 -0.186 0.000 2.525 124 S HA 0.330 4.778 4.470 -0.036 0.000 0.278 124 S C -0.029 174.134 174.600 -0.728 0.000 1.234 124 S CA -0.583 57.344 58.200 -0.456 0.000 1.058 124 S CB 0.537 63.424 63.200 -0.522 0.000 0.983 124 S HN 0.177 nan 8.310 nan 0.000 0.495 125 V N 5.008 124.522 119.914 -0.666 0.000 2.370 125 V HA 0.512 4.611 4.120 -0.036 0.000 0.283 125 V C -0.972 174.840 176.094 -0.469 0.000 1.023 125 V CA -0.492 61.523 62.300 -0.474 0.000 0.857 125 V CB 0.244 31.926 31.823 -0.235 0.000 0.985 125 V HN 0.679 nan 8.190 nan 0.000 0.443 126 F N 6.005 125.977 119.950 0.037 0.000 2.532 126 F HA 0.664 5.170 4.527 -0.035 0.000 0.321 126 F C -2.225 173.612 175.800 0.061 0.000 1.089 126 F CA -3.060 54.967 58.000 0.045 0.000 0.926 126 F CB 1.978 41.005 39.000 0.046 0.000 1.168 126 F HN 0.276 nan 8.300 nan 0.000 0.459 127 P HA 0.291 nan 4.420 nan 0.000 0.279 127 P C -0.924 176.483 177.300 0.178 0.000 1.239 127 P CA -0.242 62.975 63.100 0.195 0.000 0.789 127 P CB 1.299 33.095 31.700 0.160 0.000 0.933 128 L N 2.235 123.565 121.223 0.179 0.000 2.360 128 L HA 0.451 4.770 4.340 -0.036 0.000 0.265 128 L C 0.863 177.801 176.870 0.113 0.000 1.066 128 L CA -0.829 54.093 54.840 0.136 0.000 0.929 128 L CB 0.505 42.650 42.059 0.143 0.000 1.306 128 L HN 0.360 nan 8.230 nan 0.000 0.434 129 A N 5.085 127.960 122.820 0.091 0.000 2.440 129 A HA 0.501 4.800 4.320 -0.036 0.000 0.251 129 A C -2.077 175.536 177.584 0.049 0.000 1.089 129 A CA -1.017 51.068 52.037 0.079 0.000 0.779 129 A CB -0.307 18.735 19.000 0.070 0.000 1.022 129 A HN 0.385 nan 8.150 nan 0.000 0.492 130 P HA 0.138 nan 4.420 nan 0.000 0.268 130 P C -0.101 177.210 177.300 0.018 0.000 1.204 130 P CA 0.945 64.050 63.100 0.009 0.000 0.768 130 P CB 0.852 32.550 31.700 -0.003 0.000 0.842 131 S N 1.955 117.660 115.700 0.009 0.000 3.576 131 S HA -0.080 4.369 4.470 -0.036 0.000 0.658 131 S C -0.097 174.512 174.600 0.014 0.000 0.560 131 S CA 0.109 58.316 58.200 0.011 0.000 1.438 131 S CB -1.919 61.289 63.200 0.013 0.000 0.937 131 S HN 0.743 nan 8.310 nan 0.000 0.998 132 S N 4.602 120.309 115.700 0.011 0.000 2.414 132 S HA 0.509 4.958 4.470 -0.036 0.000 0.290 132 S C 0.666 175.271 174.600 0.009 0.000 1.160 132 S CA 0.500 58.706 58.200 0.011 0.000 1.069 132 S CB 1.174 64.379 63.200 0.008 0.000 1.012 132 S HN 1.430 nan 8.310 nan 0.000 0.510 133 K N 2.065 122.471 120.400 0.011 0.000 10.760 133 K HA -0.244 4.054 4.320 -0.036 0.000 0.502 133 K C 0.425 177.031 176.600 0.010 0.000 0.464 133 K CA 1.596 57.889 56.287 0.010 0.000 1.813 133 K CB -1.824 30.680 32.500 0.007 0.000 0.791 133 K HN 0.726 nan 8.250 nan 0.000 1.215 134 S N 1.233 116.938 115.700 0.008 0.000 2.515 134 S HA 0.156 4.605 4.470 -0.036 0.000 0.285 134 S C -0.187 174.418 174.600 0.009 0.000 1.265 134 S CA 0.609 58.813 58.200 0.008 0.000 1.079 134 S CB 0.584 63.787 63.200 0.006 0.000 0.877 134 S HN 0.354 nan 8.310 nan 0.000 0.493 135 T N 4.022 118.583 114.554 0.011 0.000 2.934 135 T HA 0.601 4.930 4.350 -0.036 0.000 0.283 135 T C -0.170 174.537 174.700 0.012 0.000 1.005 135 T CA 0.646 62.754 62.100 0.013 0.000 1.041 135 T CB 0.146 69.025 68.868 0.017 0.000 1.042 135 T HN 1.817 nan 8.240 nan 0.000 0.505 136 S N 1.065 116.773 115.700 0.013 0.000 3.859 136 S HA 0.261 4.709 4.470 -0.036 0.000 0.678 136 S C 0.557 175.161 174.600 0.007 0.000 1.658 136 S CA 0.141 58.348 58.200 0.012 0.000 1.761 136 S CB -1.619 61.589 63.200 0.013 0.000 0.350 136 S HN 2.335 nan 8.310 nan 0.000 1.312 137 G N 0.056 108.860 108.800 0.006 0.000 2.458 137 G HA2 0.629 4.567 3.960 -0.036 0.000 0.066 137 G HA3 0.629 4.567 3.960 -0.036 0.000 0.066 137 G C 0.397 175.299 174.900 0.002 0.000 0.986 137 G CA 0.787 45.889 45.100 0.003 0.000 1.131 137 G HN 2.048 nan 8.290 nan 0.000 0.453 138 G N -1.062 107.737 108.800 -0.001 0.000 2.849 138 G HA2 0.485 4.424 3.960 -0.036 0.000 0.202 138 G HA3 0.485 4.424 3.960 -0.036 0.000 0.202 138 G C 0.460 175.355 174.900 -0.008 0.000 1.138 138 G CA 1.747 46.845 45.100 -0.003 0.000 0.692 138 G HN 1.560 nan 8.290 nan 0.000 0.786 139 T N 0.105 114.651 114.554 -0.013 0.000 2.841 139 T HA 0.709 5.038 4.350 -0.036 0.000 0.285 139 T C -0.765 173.916 174.700 -0.031 0.000 0.991 139 T CA 0.141 62.227 62.100 -0.025 0.000 0.966 139 T CB 1.370 70.223 68.868 -0.025 0.000 0.962 139 T HN 0.618 nan 8.240 nan 0.000 0.438 140 A N 3.265 126.054 122.820 -0.050 0.000 2.356 140 A HA 0.965 5.264 4.320 -0.036 0.000 0.323 140 A C -0.119 177.406 177.584 -0.099 0.000 1.119 140 A CA -0.726 51.276 52.037 -0.059 0.000 0.790 140 A CB 1.378 20.348 19.000 -0.050 0.000 1.273 140 A HN 1.351 nan 8.150 nan 0.000 0.452 141 A N 0.881 123.653 122.820 -0.081 0.000 2.342 141 A HA 0.782 5.081 4.320 -0.036 0.000 0.323 141 A C -0.603 176.921 177.584 -0.100 0.000 1.125 141 A CA -0.436 51.541 52.037 -0.100 0.000 0.785 141 A CB 0.492 19.469 19.000 -0.039 0.000 1.221 141 A HN 1.881 nan 8.150 nan 0.000 0.463 142 L N -0.289 120.837 121.223 -0.163 0.000 2.403 142 L HA 1.096 5.415 4.340 -0.036 0.000 0.253 142 L C 0.044 176.877 176.870 -0.062 0.000 1.045 142 L CA -0.197 54.580 54.840 -0.105 0.000 0.845 142 L CB 1.631 43.594 42.059 -0.160 0.000 1.447 142 L HN 1.256 nan 8.230 nan 0.000 0.411 143 G N -1.308 107.582 108.800 0.151 0.000 2.489 143 G HA2 0.535 4.474 3.960 -0.036 0.000 0.305 143 G HA3 0.535 4.474 3.960 -0.036 0.000 0.305 143 G C -2.080 173.090 174.900 0.450 0.000 1.311 143 G CA -0.439 44.889 45.100 0.379 0.000 0.813 143 G HN 0.786 nan 8.290 nan 0.000 0.480 144 c N -0.141 118.711 118.600 0.420 0.000 2.431 144 c HA 0.638 5.187 4.570 -0.036 0.000 0.321 144 c C -0.304 173.906 174.090 0.200 0.000 1.202 144 c CA -0.546 55.920 56.329 0.228 0.000 1.398 144 c CB 0.459 42.998 42.510 0.050 0.000 2.047 144 c HN 0.748 nan 8.230 nan 0.000 0.465 145 L N 5.392 126.729 121.223 0.190 0.000 2.268 145 L HA 0.521 4.839 4.340 -0.036 0.000 0.289 145 L C -0.330 176.611 176.870 0.118 0.000 1.064 145 L CA 0.376 55.334 54.840 0.197 0.000 0.824 145 L CB 0.715 42.937 42.059 0.273 0.000 1.202 145 L HN 0.529 nan 8.230 nan 0.000 0.433 146 V N 6.141 126.115 119.914 0.101 0.000 2.304 146 V HA 0.340 4.439 4.120 -0.036 0.000 0.262 146 V C 0.378 176.562 176.094 0.150 0.000 1.061 146 V CA -0.498 61.824 62.300 0.036 0.000 0.872 146 V CB 0.281 32.100 31.823 -0.007 0.000 1.077 146 V HN 0.665 nan 8.190 nan 0.000 0.480 147 K N 2.857 123.307 120.400 0.083 0.000 2.207 147 K HA 0.392 4.691 4.320 -0.036 0.000 0.255 147 K C -0.701 175.995 176.600 0.160 0.000 0.941 147 K CA -0.604 55.785 56.287 0.170 0.000 0.825 147 K CB 1.059 33.720 32.500 0.267 0.000 1.119 147 K HN 0.656 nan 8.250 nan 0.000 0.430 148 D N 2.116 122.604 120.400 0.146 0.000 2.848 148 D HA -0.214 4.405 4.640 -0.036 0.000 0.245 148 D C -1.149 175.231 176.300 0.133 0.000 1.122 148 D CA 1.112 55.165 54.000 0.089 0.000 0.769 148 D CB -1.408 39.445 40.800 0.088 0.000 1.025 148 D HN 0.470 nan 8.370 nan 0.000 0.423 149 Y N -1.359 118.965 120.300 0.039 0.000 2.598 149 Y HA 0.826 5.354 4.550 -0.036 0.000 0.340 149 Y C -1.012 175.029 175.900 0.234 0.000 1.038 149 Y CA -1.747 56.334 58.100 -0.033 0.000 1.100 149 Y CB 1.611 39.828 38.460 -0.404 0.000 1.281 149 Y HN -0.003 nan 8.280 nan 0.000 0.488 150 F N 3.167 123.237 119.950 0.200 0.000 2.654 150 F HA 0.609 5.116 4.527 -0.034 0.000 0.314 150 F C -2.879 173.170 175.800 0.416 0.000 1.116 150 F CA -1.973 56.197 58.000 0.282 0.000 1.017 150 F CB 2.353 41.440 39.000 0.144 0.000 1.285 150 F HN 0.448 nan 8.300 nan 0.000 0.448 151 P HA 0.214 nan 4.420 nan 0.000 0.317 151 P C -0.873 176.416 177.300 -0.019 0.000 1.307 151 P CA -0.175 62.521 63.100 -0.674 0.000 0.749 151 P CB 0.841 32.110 31.700 -0.717 0.000 1.377 152 E N 0.007 120.053 120.200 -0.256 0.000 2.409 152 E HA 0.207 4.536 4.350 -0.036 0.000 0.257 152 E C -1.813 174.766 176.600 -0.035 0.000 1.150 152 E CA -0.876 55.444 56.400 -0.134 0.000 0.942 152 E CB -0.511 28.978 29.700 -0.353 0.000 0.979 152 E HN 0.414 nan 8.360 nan 0.000 0.447 153 P HA 0.324 nan 4.420 nan 0.000 0.288 153 P C -0.865 176.458 177.300 0.037 0.000 1.297 153 P CA -0.637 62.468 63.100 0.009 0.000 0.864 153 P CB 1.344 33.026 31.700 -0.030 0.000 1.237 154 V N -0.724 119.140 119.914 -0.084 0.000 2.919 154 V HA 0.599 4.698 4.120 -0.036 0.000 0.316 154 V C -0.515 175.511 176.094 -0.114 0.000 1.077 154 V CA -0.359 61.823 62.300 -0.197 0.000 0.977 154 V CB 2.085 33.542 31.823 -0.610 0.000 1.039 154 V HN 0.638 nan 8.190 nan 0.000 0.441 155 T N 3.240 117.728 114.554 -0.110 0.000 2.861 155 T HA 0.702 5.031 4.350 -0.036 0.000 0.287 155 T C -1.340 173.304 174.700 -0.094 0.000 1.003 155 T CA -0.278 61.776 62.100 -0.076 0.000 0.977 155 T CB 1.391 70.221 68.868 -0.063 0.000 0.996 155 T HN 0.530 nan 8.240 nan 0.000 0.448 156 V N 3.500 123.371 119.914 -0.071 0.000 2.686 156 V HA 0.806 4.905 4.120 -0.036 0.000 0.306 156 V C -0.177 175.868 176.094 -0.080 0.000 1.065 156 V CA -0.846 61.389 62.300 -0.109 0.000 0.894 156 V CB 1.882 33.650 31.823 -0.093 0.000 1.004 156 V HN 1.018 nan 8.190 nan 0.000 0.424 157 S N 2.473 118.080 115.700 -0.156 0.000 2.704 157 S HA 0.853 5.302 4.470 -0.036 0.000 0.296 157 S C -1.888 172.584 174.600 -0.214 0.000 1.138 157 S CA -0.788 57.376 58.200 -0.060 0.000 0.875 157 S CB 2.076 65.270 63.200 -0.010 0.000 1.151 157 S HN 0.537 nan 8.310 nan 0.000 0.500 158 W N 0.828 122.135 121.300 0.013 0.000 2.739 158 W HA 0.525 5.163 4.660 -0.036 0.000 0.331 158 W C -0.317 176.225 176.519 0.039 0.000 1.049 158 W CA -0.272 57.096 57.345 0.038 0.000 1.234 158 W CB 1.051 30.540 29.460 0.049 0.000 1.404 158 W HN 0.831 nan 8.180 nan 0.000 0.477 159 N N 2.004 120.845 118.700 0.235 0.000 2.707 159 N HA -0.252 4.466 4.740 -0.036 0.000 0.253 159 N C 0.232 175.788 175.510 0.077 0.000 0.998 159 N CA 1.770 54.901 53.050 0.135 0.000 0.751 159 N CB -1.653 36.923 38.487 0.149 0.000 0.920 159 N HN 0.551 nan 8.380 nan 0.000 0.539 160 S N -3.295 112.430 115.700 0.041 0.000 3.476 160 S HA -0.148 4.300 4.470 -0.036 0.000 0.309 160 S C 1.302 175.920 174.600 0.030 0.000 1.222 160 S CA 1.758 59.968 58.200 0.017 0.000 0.922 160 S CB -1.582 61.622 63.200 0.007 0.000 1.023 160 S HN 1.718 nan 8.310 nan 0.000 0.591 161 G N -0.454 108.381 108.800 0.059 0.000 2.175 161 G HA2 -0.062 3.877 3.960 -0.036 0.000 0.244 161 G HA3 -0.062 3.877 3.960 -0.036 0.000 0.244 161 G C 0.708 175.644 174.900 0.060 0.000 0.982 161 G CA 0.803 45.938 45.100 0.059 0.000 0.641 161 G HN 1.716 nan 8.290 nan 0.000 0.527 162 A N -0.997 121.864 122.820 0.069 0.000 2.169 162 A HA 0.640 4.939 4.320 -0.036 0.000 0.212 162 A C 0.959 178.588 177.584 0.075 0.000 1.153 162 A CA 1.519 53.591 52.037 0.058 0.000 0.756 162 A CB 0.153 19.182 19.000 0.048 0.000 0.813 162 A HN 1.313 nan 8.150 nan 0.000 0.471 163 L N 0.368 121.661 121.223 0.118 0.000 2.343 163 L HA 0.537 4.856 4.340 -0.036 0.000 0.278 163 L C 0.693 177.616 176.870 0.089 0.000 0.996 163 L CA 0.773 55.681 54.840 0.113 0.000 0.831 163 L CB 1.737 43.909 42.059 0.187 0.000 1.232 163 L HN 0.229 nan 8.230 nan 0.000 0.413 164 T N -1.397 113.170 114.554 0.022 0.000 3.010 164 T HA 0.227 4.556 4.350 -0.036 0.000 0.253 164 T C 0.698 175.355 174.700 -0.072 0.000 0.939 164 T CA 0.079 62.175 62.100 -0.006 0.000 0.910 164 T CB -0.064 68.808 68.868 0.006 0.000 1.226 164 T HN 0.400 nan 8.240 nan 0.000 0.508 165 S N 1.228 116.885 115.700 -0.073 0.000 2.510 165 S HA 0.495 4.943 4.470 -0.036 0.000 0.279 165 S C 1.471 175.968 174.600 -0.171 0.000 1.284 165 S CA 0.567 58.706 58.200 -0.102 0.000 1.059 165 S CB 0.329 63.491 63.200 -0.064 0.000 0.901 165 S HN 1.129 nan 8.310 nan 0.000 0.491 166 G N 2.244 110.906 108.800 -0.229 0.000 2.179 166 G HA2 -0.234 3.704 3.960 -0.036 0.000 0.260 166 G HA3 -0.234 3.704 3.960 -0.036 0.000 0.260 166 G C 0.098 174.704 174.900 -0.491 0.000 0.977 166 G CA 0.027 44.940 45.100 -0.312 0.000 0.641 166 G HN 0.707 nan 8.290 nan 0.000 0.533 167 V N 2.652 122.285 119.914 -0.468 0.000 2.498 167 V HA 0.511 4.609 4.120 -0.036 0.000 0.279 167 V C 0.097 175.858 176.094 -0.554 0.000 1.048 167 V CA -0.499 61.538 62.300 -0.438 0.000 0.967 167 V CB 1.273 32.965 31.823 -0.219 0.000 0.988 167 V HN 0.350 nan 8.190 nan 0.000 0.473 168 H N 2.326 121.284 119.070 -0.187 0.000 2.860 168 H HA 0.330 4.865 4.556 -0.036 0.000 0.312 168 H C -0.247 174.851 175.328 -0.383 0.000 0.995 168 H CA -0.487 55.345 56.048 -0.361 0.000 1.311 168 H CB 1.613 31.040 29.762 -0.558 0.000 1.478 168 H HN 0.532 nan 8.280 nan 0.000 0.508 169 T N 4.785 119.259 114.554 -0.133 0.000 2.749 169 T HA 0.246 4.574 4.350 -0.036 0.000 0.295 169 T C 0.468 175.079 174.700 -0.148 0.000 0.936 169 T CA -0.312 61.767 62.100 -0.035 0.000 1.060 169 T CB -0.034 68.871 68.868 0.063 0.000 0.904 169 T HN 0.177 nan 8.240 nan 0.000 0.500 170 F N 3.858 123.887 119.950 0.132 0.000 2.384 170 F HA 0.365 4.870 4.527 -0.035 0.000 0.338 170 F C -1.580 174.279 175.800 0.099 0.000 1.103 170 F CA -2.492 55.570 58.000 0.104 0.000 1.157 170 F CB 0.095 39.152 39.000 0.096 0.000 1.167 170 F HN 0.351 nan 8.300 nan 0.000 0.529 171 P HA 0.014 nan 4.420 nan 0.000 0.264 171 P C -0.753 176.677 177.300 0.217 0.000 1.179 171 P CA -0.100 63.114 63.100 0.191 0.000 0.763 171 P CB 0.308 32.107 31.700 0.164 0.000 0.806 172 A N 2.950 125.884 122.820 0.192 0.000 2.425 172 A HA 0.283 4.581 4.320 -0.036 0.000 0.242 172 A C -0.098 177.631 177.584 0.242 0.000 1.077 172 A CA -0.062 52.117 52.037 0.235 0.000 0.781 172 A CB 0.132 19.249 19.000 0.196 0.000 1.020 172 A HN 0.396 nan 8.150 nan 0.000 0.494 173 V N 3.594 123.649 119.914 0.236 0.000 2.417 173 V HA 0.231 4.329 4.120 -0.036 0.000 0.291 173 V C -0.033 176.137 176.094 0.127 0.000 1.024 173 V CA -0.703 61.697 62.300 0.166 0.000 0.861 173 V CB 1.600 33.478 31.823 0.091 0.000 0.985 173 V HN 0.810 nan 8.190 nan 0.000 0.436 174 L N 6.166 127.414 121.223 0.043 0.000 2.369 174 L HA 0.357 4.676 4.340 -0.036 0.000 0.279 174 L C 0.280 177.061 176.870 -0.148 0.000 1.108 174 L CA 0.245 54.947 54.840 -0.231 0.000 0.852 174 L CB 1.012 42.946 42.059 -0.208 0.000 1.169 174 L HN 0.784 nan 8.230 nan 0.000 0.452 175 Q N 2.020 121.713 119.800 -0.178 0.000 2.317 175 Q HA 0.056 4.374 4.340 -0.036 0.000 0.229 175 Q C 1.278 177.211 176.000 -0.112 0.000 0.984 175 Q CA 0.086 55.825 55.803 -0.107 0.000 0.911 175 Q CB 1.083 29.772 28.738 -0.083 0.000 1.217 175 Q HN 0.754 nan 8.270 nan 0.000 0.501 176 S N 0.460 116.116 115.700 -0.074 0.000 2.440 176 S HA -0.183 4.266 4.470 -0.036 0.000 0.240 176 S C 1.564 176.115 174.600 -0.081 0.000 1.014 176 S CA 1.800 59.960 58.200 -0.067 0.000 0.980 176 S CB -0.289 62.884 63.200 -0.045 0.000 0.775 176 S HN 0.685 nan 8.310 nan 0.000 0.499 177 S N -0.357 115.288 115.700 -0.092 0.000 2.522 177 S HA 0.363 4.812 4.470 -0.036 0.000 0.227 177 S C 1.709 176.217 174.600 -0.155 0.000 0.986 177 S CA 0.721 58.859 58.200 -0.103 0.000 0.929 177 S CB -0.683 62.467 63.200 -0.083 0.000 0.769 177 S HN 1.530 nan 8.310 nan 0.000 0.529 178 G N 0.200 108.887 108.800 -0.189 0.000 2.157 178 G HA2 -0.175 3.764 3.960 -0.036 0.000 0.239 178 G HA3 -0.175 3.764 3.960 -0.036 0.000 0.239 178 G C -0.273 174.425 174.900 -0.336 0.000 0.982 178 G CA 0.143 45.081 45.100 -0.270 0.000 0.650 178 G HN 0.422 nan 8.290 nan 0.000 0.527 179 L N 0.168 121.232 121.223 -0.265 0.000 2.334 179 L HA 0.739 5.057 4.340 -0.036 0.000 0.275 179 L C 0.361 177.022 176.870 -0.347 0.000 1.036 179 L CA -1.941 52.774 54.840 -0.210 0.000 0.807 179 L CB 0.806 42.804 42.059 -0.102 0.000 1.231 179 L HN 0.136 nan 8.230 nan 0.000 0.438 180 Y N 0.394 120.502 120.300 -0.320 0.000 2.307 180 Y HA 0.537 5.066 4.550 -0.035 0.000 0.324 180 Y C 0.651 176.287 175.900 -0.440 0.000 1.238 180 Y CA 0.072 57.852 58.100 -0.534 0.000 1.280 180 Y CB 1.662 39.496 38.460 -1.043 0.000 1.248 180 Y HN 0.527 nan 8.280 nan 0.000 0.508 181 S N 2.936 118.661 115.700 0.043 0.000 2.548 181 S HA 0.802 5.251 4.470 -0.036 0.000 0.276 181 S C -1.792 172.965 174.600 0.261 0.000 1.129 181 S CA -0.667 57.642 58.200 0.180 0.000 0.931 181 S CB 0.499 63.770 63.200 0.119 0.000 1.068 181 S HN 0.572 nan 8.310 nan 0.000 0.480 182 L N 1.427 122.838 121.223 0.313 0.000 2.424 182 L HA 0.872 5.190 4.340 -0.036 0.000 0.258 182 L C -0.668 176.345 176.870 0.238 0.000 0.995 182 L CA -0.471 54.530 54.840 0.268 0.000 0.821 182 L CB 1.631 43.866 42.059 0.293 0.000 1.383 182 L HN 0.409 nan 8.230 nan 0.000 0.410 183 S N 0.745 116.608 115.700 0.271 0.000 2.509 183 S HA 0.760 5.208 4.470 -0.036 0.000 0.297 183 S C -0.578 174.294 174.600 0.454 0.000 1.118 183 S CA -0.509 57.878 58.200 0.312 0.000 1.074 183 S CB 1.409 64.749 63.200 0.233 0.000 1.038 183 S HN 0.834 nan 8.310 nan 0.000 0.498 184 S N 2.395 118.329 115.700 0.390 0.000 2.502 184 S HA 0.759 5.207 4.470 -0.036 0.000 0.304 184 S C -0.994 173.912 174.600 0.509 0.000 1.097 184 S CA -0.491 57.969 58.200 0.433 0.000 1.045 184 S CB 0.903 64.345 63.200 0.404 0.000 1.019 184 S HN 0.479 nan 8.310 nan 0.000 0.481 185 V N 4.615 124.735 119.914 0.344 0.000 2.962 185 V HA 0.856 4.955 4.120 -0.036 0.000 0.313 185 V C -0.997 174.976 176.094 -0.202 0.000 1.099 185 V CA -0.474 61.918 62.300 0.154 0.000 0.971 185 V CB 2.240 34.258 31.823 0.324 0.000 1.028 185 V HN 0.737 nan 8.190 nan 0.000 0.430 186 V N 3.942 123.602 119.914 -0.423 0.000 2.777 186 V HA 0.680 4.779 4.120 -0.036 0.000 0.306 186 V C -0.336 175.513 176.094 -0.408 0.000 1.112 186 V CA -0.034 61.924 62.300 -0.571 0.000 0.917 186 V CB 2.729 33.945 31.823 -1.011 0.000 1.018 186 V HN 1.068 nan 8.190 nan 0.000 0.426 187 T N 4.215 118.590 114.554 -0.297 0.000 2.767 187 T HA 0.788 5.117 4.350 -0.036 0.000 0.288 187 T C -0.299 174.260 174.700 -0.235 0.000 0.963 187 T CA -0.218 61.752 62.100 -0.217 0.000 1.019 187 T CB 1.251 70.052 68.868 -0.110 0.000 0.923 187 T HN 1.377 nan 8.240 nan 0.000 0.468 188 V N -0.490 119.285 119.914 -0.231 0.000 3.158 188 V HA 0.856 4.955 4.120 -0.036 0.000 0.311 188 V C -3.125 172.919 176.094 -0.084 0.000 1.181 188 V CA -3.384 58.807 62.300 -0.182 0.000 1.054 188 V CB 1.420 33.048 31.823 -0.326 0.000 1.085 188 V HN 0.634 nan 8.190 nan 0.000 0.446 189 P HA 0.333 nan 4.420 nan 0.000 0.276 189 P C 0.689 177.998 177.300 0.014 0.000 1.235 189 P CA 0.082 63.183 63.100 0.001 0.000 0.772 189 P CB 1.119 32.832 31.700 0.022 0.000 0.871 190 S N 1.699 117.401 115.700 0.003 0.000 2.402 190 S HA -0.191 4.257 4.470 -0.036 0.000 0.233 190 S C 1.772 176.390 174.600 0.030 0.000 1.030 190 S CA 1.918 60.125 58.200 0.012 0.000 1.003 190 S CB -0.890 62.314 63.200 0.006 0.000 0.813 190 S HN 0.679 nan 8.310 nan 0.000 0.477 191 S N 1.994 117.712 115.700 0.030 0.000 2.453 191 S HA -0.061 4.388 4.470 -0.036 0.000 0.231 191 S C 1.857 176.485 174.600 0.046 0.000 1.005 191 S CA 0.930 59.150 58.200 0.032 0.000 0.949 191 S CB -0.560 62.653 63.200 0.023 0.000 0.774 191 S HN 0.650 nan 8.310 nan 0.000 0.510 192 S N 1.489 117.232 115.700 0.071 0.000 2.496 192 S HA 0.240 4.688 4.470 -0.036 0.000 0.224 192 S C 0.641 175.322 174.600 0.135 0.000 0.996 192 S CA -0.408 57.852 58.200 0.100 0.000 0.927 192 S CB -0.856 62.438 63.200 0.157 0.000 0.774 192 S HN 0.508 nan 8.310 nan 0.000 0.524 193 L N 2.475 123.787 121.223 0.147 0.000 2.534 193 L HA 0.440 4.758 4.340 -0.036 0.000 0.271 193 L C 1.615 178.539 176.870 0.090 0.000 1.178 193 L CA 0.533 55.468 54.840 0.158 0.000 0.907 193 L CB -0.232 41.894 42.059 0.112 0.000 1.164 193 L HN 0.543 nan 8.230 nan 0.000 0.482 194 G N 1.976 110.821 108.800 0.076 0.000 4.024 194 G HA2 -0.374 3.564 3.960 -0.036 0.000 0.206 194 G HA3 -0.374 3.564 3.960 -0.036 0.000 0.206 194 G C 0.951 175.854 174.900 0.005 0.000 1.608 194 G CA 0.431 45.553 45.100 0.036 0.000 1.221 194 G HN 0.623 nan 8.290 nan 0.000 0.623 195 T N -0.775 113.779 114.554 0.001 0.000 2.746 195 T HA 0.162 4.491 4.350 -0.036 0.000 0.267 195 T C 1.140 175.799 174.700 -0.068 0.000 1.039 195 T CA 2.044 64.131 62.100 -0.022 0.000 1.142 195 T CB -0.052 68.810 68.868 -0.010 0.000 0.866 195 T HN 0.495 nan 8.240 nan 0.000 0.444 196 Q N 2.464 122.196 119.800 -0.113 0.000 2.241 196 Q HA 0.386 4.705 4.340 -0.036 0.000 0.254 196 Q C -0.193 175.547 176.000 -0.435 0.000 0.917 196 Q CA -0.114 55.510 55.803 -0.298 0.000 0.919 196 Q CB 1.781 30.277 28.738 -0.403 0.000 1.237 196 Q HN 0.639 nan 8.270 nan 0.000 0.434 197 T N 0.050 114.360 114.554 -0.407 0.000 2.837 197 T HA 0.592 4.921 4.350 -0.036 0.000 0.285 197 T C -0.724 173.715 174.700 -0.434 0.000 0.984 197 T CA -0.401 61.526 62.100 -0.288 0.000 1.049 197 T CB 0.399 69.205 68.868 -0.104 0.000 0.947 197 T HN 0.305 nan 8.240 nan 0.000 0.472 198 Y N 2.289 122.671 120.300 0.136 0.000 2.331 198 Y HA 0.641 5.169 4.550 -0.036 0.000 0.334 198 Y C -0.024 176.047 175.900 0.286 0.000 0.960 198 Y CA -1.370 56.882 58.100 0.254 0.000 1.130 198 Y CB 1.465 40.082 38.460 0.261 0.000 1.164 198 Y HN 0.615 nan 8.280 nan 0.000 0.458 199 I N 3.972 124.768 120.570 0.377 0.000 2.466 199 I HA 0.352 4.501 4.170 -0.036 0.000 0.289 199 I C -0.616 175.394 176.117 -0.178 0.000 1.026 199 I CA -0.897 60.461 61.300 0.097 0.000 1.078 199 I CB 1.271 39.290 38.000 0.032 0.000 1.249 199 I HN 0.716 nan 8.210 nan 0.000 0.429 200 c N 3.196 121.432 118.600 -0.607 0.000 2.369 200 c HA 0.541 5.090 4.570 -0.036 0.000 0.358 200 c C -0.067 173.726 174.090 -0.496 0.000 1.274 200 c CA -0.816 54.891 56.329 -1.037 0.000 1.935 200 c CB -0.689 40.959 42.510 -1.435 0.000 2.431 200 c HN 0.790 nan 8.230 nan 0.000 0.545 201 N N 2.363 120.816 118.700 -0.412 0.000 2.485 201 N HA 0.523 5.242 4.740 -0.036 0.000 0.243 201 N C -0.889 174.489 175.510 -0.219 0.000 0.987 201 N CA -0.429 52.479 53.050 -0.236 0.000 0.940 201 N CB 1.516 39.909 38.487 -0.156 0.000 1.122 201 N HN 0.647 nan 8.380 nan 0.000 0.509 202 V N 2.134 121.935 119.914 -0.189 0.000 2.435 202 V HA 0.405 4.504 4.120 -0.036 0.000 0.290 202 V C -0.231 175.790 176.094 -0.122 0.000 1.030 202 V CA -0.725 61.474 62.300 -0.168 0.000 0.881 202 V CB 1.332 33.046 31.823 -0.181 0.000 0.983 202 V HN 0.650 nan 8.190 nan 0.000 0.445 203 N N 2.140 120.776 118.700 -0.107 0.000 2.399 203 N HA 0.323 5.041 4.740 -0.036 0.000 0.284 203 N C -1.145 174.333 175.510 -0.054 0.000 1.025 203 N CA -0.537 52.468 53.050 -0.075 0.000 0.885 203 N CB 1.255 39.699 38.487 -0.072 0.000 1.339 203 N HN 0.776 nan 8.380 nan 0.000 0.487 204 H N 2.687 121.666 119.070 -0.151 0.000 2.539 204 H HA 0.367 4.902 4.556 -0.035 0.000 0.247 204 H C 0.685 175.959 175.328 -0.090 0.000 1.363 204 H CA -0.255 55.697 56.048 -0.159 0.000 1.371 204 H CB 0.437 30.087 29.762 -0.186 0.000 1.438 204 H HN 0.515 nan 8.280 nan 0.000 0.523 205 K N 2.781 123.024 120.400 -0.261 0.000 2.089 205 K HA -0.131 4.167 4.320 -0.036 0.000 0.210 205 K C -0.834 175.579 176.600 -0.313 0.000 1.048 205 K CA 1.828 57.976 56.287 -0.231 0.000 0.926 205 K CB -0.673 31.734 32.500 -0.156 0.000 0.714 205 K HN 0.488 nan 8.250 nan 0.000 0.448 206 P HA -0.151 nan 4.420 nan 0.000 0.219 206 P C 0.978 178.128 177.300 -0.251 0.000 1.146 206 P CA 1.482 64.354 63.100 -0.381 0.000 0.808 206 P CB 0.085 31.538 31.700 -0.412 0.000 0.779 207 S N -2.940 112.589 115.700 -0.285 0.000 2.554 207 S HA 0.184 4.632 4.470 -0.036 0.000 0.226 207 S C 0.684 175.283 174.600 -0.003 0.000 0.980 207 S CA -0.096 58.105 58.200 0.002 0.000 0.939 207 S CB -1.059 62.284 63.200 0.238 0.000 0.832 207 S HN -0.002 nan 8.310 nan 0.000 0.486 208 N N 0.953 119.615 118.700 -0.062 0.000 2.740 208 N HA -0.144 4.575 4.740 -0.036 0.000 0.248 208 N C -1.212 174.290 175.510 -0.012 0.000 1.062 208 N CA 1.143 54.170 53.050 -0.039 0.000 0.704 208 N CB -1.744 36.729 38.487 -0.024 0.000 0.968 208 N HN 0.541 nan 8.380 nan 0.000 0.547 209 T N 0.991 115.546 114.554 0.002 0.000 2.779 209 T HA 0.446 4.775 4.350 -0.036 0.000 0.280 209 T C -0.090 174.603 174.700 -0.012 0.000 0.987 209 T CA -0.543 61.567 62.100 0.017 0.000 0.966 209 T CB 1.830 70.738 68.868 0.067 0.000 0.933 209 T HN 0.224 nan 8.240 nan 0.000 0.442 210 K N 2.790 123.173 120.400 -0.030 0.000 2.578 210 K HA 0.644 4.942 4.320 -0.036 0.000 0.250 210 K C -1.697 174.869 176.600 -0.056 0.000 0.955 210 K CA -0.552 55.707 56.287 -0.048 0.000 0.825 210 K CB 1.352 33.827 32.500 -0.043 0.000 1.151 210 K HN 0.374 nan 8.250 nan 0.000 0.432 211 V N 3.223 123.091 119.914 -0.077 0.000 2.638 211 V HA 0.306 4.405 4.120 -0.036 0.000 0.306 211 V C -1.133 174.900 176.094 -0.102 0.000 1.052 211 V CA -0.947 61.303 62.300 -0.084 0.000 0.885 211 V CB 2.040 33.803 31.823 -0.099 0.000 0.999 211 V HN 0.738 nan 8.190 nan 0.000 0.424 212 D N 3.847 124.197 120.400 -0.084 0.000 2.373 212 D HA 0.403 5.022 4.640 -0.036 0.000 0.227 212 D C -0.284 175.968 176.300 -0.080 0.000 1.091 212 D CA -0.413 53.532 54.000 -0.091 0.000 0.840 212 D CB 1.861 42.624 40.800 -0.061 0.000 1.060 212 D HN 0.409 nan 8.370 nan 0.000 0.502 213 K N 2.201 122.536 120.400 -0.109 0.000 2.425 213 K HA 0.213 4.512 4.320 -0.036 0.000 0.259 213 K C -0.568 176.017 176.600 -0.026 0.000 0.978 213 K CA -0.762 55.486 56.287 -0.065 0.000 0.883 213 K CB 0.939 33.393 32.500 -0.076 0.000 1.110 213 K HN 0.059 nan 8.250 nan 0.000 0.436 214 K N 3.633 124.049 120.400 0.027 0.000 2.276 214 K HA 0.292 4.591 4.320 -0.036 0.000 0.283 214 K C -1.077 175.599 176.600 0.127 0.000 1.044 214 K CA -0.592 55.745 56.287 0.084 0.000 0.944 214 K CB 0.748 33.288 32.500 0.066 0.000 1.012 214 K HN 0.415 nan 8.250 nan 0.000 0.472 215 V N 5.211 125.252 119.914 0.212 0.000 2.448 215 V HA 0.351 4.450 4.120 -0.036 0.000 0.295 215 V C -0.533 175.696 176.094 0.225 0.000 1.025 215 V CA -0.588 61.850 62.300 0.229 0.000 0.859 215 V CB 1.264 33.282 31.823 0.325 0.000 0.988 215 V HN 1.004 nan 8.190 nan 0.000 0.431 216 E N 4.814 125.110 120.200 0.161 0.000 2.449 216 E HA 0.629 4.958 4.350 -0.036 0.000 0.278 216 E C -3.178 173.482 176.600 0.101 0.000 0.992 216 E CA -2.451 54.033 56.400 0.140 0.000 0.807 216 E CB 2.155 31.925 29.700 0.116 0.000 1.350 216 E HN 0.348 nan 8.360 nan 0.000 0.462 217 P HA 0.044 nan 4.420 nan 0.000 0.268 217 P C -1.066 176.267 177.300 0.054 0.000 1.204 217 P CA 0.034 63.171 63.100 0.061 0.000 0.768 217 P CB 0.363 32.096 31.700 0.054 0.000 0.842 218 K N 0.364 120.791 120.400 0.046 0.000 2.098 218 K HA 0.406 4.705 4.320 -0.036 0.000 0.258 218 K C 1.075 177.693 176.600 0.031 0.000 0.973 218 K CA -0.591 55.719 56.287 0.040 0.000 0.898 218 K CB 0.884 33.407 32.500 0.039 0.000 1.057 218 K HN 0.065 nan 8.250 nan 0.000 0.447 219 S N 0.318 116.034 115.700 0.027 0.000 2.462 219 S HA -0.108 4.340 4.470 -0.036 0.000 0.243 219 S C 0.243 174.854 174.600 0.018 0.000 1.003 219 S CA 0.719 58.932 58.200 0.022 0.000 0.970 219 S CB -0.576 62.636 63.200 0.020 0.000 0.762 219 S HN 0.595 nan 8.310 nan 0.000 0.510 220 C N 0.000 119.311 119.300 0.018 0.000 2.653 220 C HA 0.000 4.439 4.460 -0.036 0.000 0.325 220 C CA 0.000 59.027 59.018 0.014 0.000 1.963 220 C CB 0.000 27.747 27.740 0.011 0.000 2.134 220 C HN 0.000 nan 8.230 nan 0.000 0.568