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 1ind_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVTLVESGGD SVKPGGSLKL ScAASGFTLS GETMSWVRQT PEKRLEWVAT DATA SEQUENCE TLSGGGFTFY SASVKGRFTI SRDNAQNNLY LQLNSLRSED TALYFcASHR DATA SEQUENCE FVHWGHGTLV TVSAKTTPPS VYPLAPGSAA QTNSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL ESDLYTLSSS VTVPSSPRPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPR 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 0.000 176.587 176.600 -0.021 0.000 1.382 1 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 1 E CB 0.000 29.705 29.700 0.008 0.000 0.812 2 V N 2.264 122.124 119.914 -0.089 0.000 2.530 2 V HA 0.431 4.555 4.120 0.005 0.000 0.282 2 V C 0.180 176.234 176.094 -0.068 0.000 1.048 2 V CA 0.246 62.472 62.300 -0.123 0.000 0.997 2 V CB 1.558 33.083 31.823 -0.497 0.000 0.987 2 V HN 0.649 nan 8.190 nan 0.000 0.477 3 T N 6.121 120.691 114.554 0.027 0.000 2.921 3 T HA 0.669 5.023 4.350 0.005 0.000 0.297 3 T C -0.991 173.753 174.700 0.073 0.000 1.013 3 T CA -0.337 61.785 62.100 0.037 0.000 0.990 3 T CB 0.804 69.672 68.868 0.001 0.000 1.023 3 T HN 0.426 nan 8.240 nan 0.000 0.447 4 L N 3.885 125.160 121.223 0.086 0.000 2.365 4 L HA 0.912 5.255 4.340 0.005 0.000 0.273 4 L C -0.807 176.089 176.870 0.043 0.000 1.000 4 L CA -1.170 53.724 54.840 0.091 0.000 0.819 4 L CB 2.165 44.306 42.059 0.137 0.000 1.284 4 L HN 0.406 nan 8.230 nan 0.000 0.418 5 V N 3.351 123.284 119.914 0.033 0.000 2.653 5 V HA 0.422 4.545 4.120 0.005 0.000 0.298 5 V C -1.072 175.112 176.094 0.149 0.000 1.097 5 V CA -0.396 61.906 62.300 0.003 0.000 0.908 5 V CB 1.959 33.668 31.823 -0.190 0.000 1.024 5 V HN 0.805 nan 8.190 nan 0.000 0.435 6 E N 4.436 124.819 120.200 0.305 0.000 2.248 6 E HA 0.787 5.140 4.350 0.005 0.000 0.272 6 E C -0.583 176.202 176.600 0.307 0.000 1.008 6 E CA -0.625 55.974 56.400 0.330 0.000 0.856 6 E CB 2.042 31.989 29.700 0.412 0.000 1.120 6 E HN 0.545 nan 8.360 nan 0.000 0.397 7 S N -0.968 114.878 115.700 0.244 0.000 2.596 7 S HA 0.660 5.133 4.470 0.005 0.000 0.270 7 S C 0.140 174.808 174.600 0.113 0.000 1.155 7 S CA 0.131 58.428 58.200 0.162 0.000 0.827 7 S CB 1.415 64.703 63.200 0.146 0.000 1.130 7 S HN 0.930 nan 8.310 nan 0.000 0.467 8 G N 0.587 109.422 108.800 0.058 0.000 2.316 8 G HA2 -0.060 3.903 3.960 0.005 0.000 0.203 8 G HA3 -0.060 3.903 3.960 0.005 0.000 0.203 8 G C 0.528 175.410 174.900 -0.030 0.000 0.999 8 G CA 0.034 45.139 45.100 0.008 0.000 0.649 8 G HN 1.260 nan 8.290 nan 0.000 0.489 9 G N 0.112 108.900 108.800 -0.021 0.000 2.441 9 G HA2 0.490 4.454 3.960 0.005 0.000 0.243 9 G HA3 0.490 4.454 3.960 0.005 0.000 0.243 9 G C -0.519 174.376 174.900 -0.008 0.000 1.281 9 G CA 1.166 46.246 45.100 -0.033 0.000 0.854 9 G HN 0.474 nan 8.290 nan 0.000 0.560 10 D N -0.690 119.707 120.400 -0.005 0.000 2.692 10 D HA 0.368 5.011 4.640 0.005 0.000 0.290 10 D C 0.027 176.362 176.300 0.059 0.000 1.281 10 D CA -0.476 53.540 54.000 0.026 0.000 0.804 10 D CB 1.070 41.878 40.800 0.013 0.000 1.331 10 D HN 0.337 nan 8.370 nan 0.000 0.432 11 S N -0.490 115.277 115.700 0.112 0.000 2.584 11 S HA 0.522 4.995 4.470 0.005 0.000 0.270 11 S C -0.348 174.301 174.600 0.082 0.000 1.346 11 S CA -0.383 57.927 58.200 0.183 0.000 1.018 11 S CB 0.961 64.356 63.200 0.326 0.000 0.899 11 S HN 0.428 nan 8.310 nan 0.000 0.542 12 V N 1.759 121.705 119.914 0.053 0.000 3.098 12 V HA 0.405 4.529 4.120 0.005 0.000 0.294 12 V C -1.663 174.415 176.094 -0.027 0.000 1.351 12 V CA -0.914 61.382 62.300 -0.006 0.000 0.999 12 V CB 2.108 33.910 31.823 -0.035 0.000 1.104 12 V HN 0.870 nan 8.190 nan 0.000 0.438 13 K N 5.958 126.331 120.400 -0.044 0.000 2.174 13 K HA 0.501 4.824 4.320 0.005 0.000 0.275 13 K C -2.568 174.003 176.600 -0.048 0.000 1.015 13 K CA -1.699 54.551 56.287 -0.061 0.000 0.933 13 K CB 1.109 33.573 32.500 -0.060 0.000 1.025 13 K HN 0.515 nan 8.250 nan 0.000 0.463 14 P HA -0.111 nan 4.420 nan 0.000 0.261 14 P C 0.556 177.838 177.300 -0.030 0.000 1.183 14 P CA 0.911 63.993 63.100 -0.031 0.000 0.761 14 P CB 0.449 32.131 31.700 -0.030 0.000 0.785 15 G N 1.997 110.783 108.800 -0.024 0.000 2.213 15 G HA2 -0.151 3.812 3.960 0.005 0.000 0.226 15 G HA3 -0.151 3.812 3.960 0.005 0.000 0.226 15 G C 0.538 175.415 174.900 -0.039 0.000 0.992 15 G CA -0.140 44.944 45.100 -0.026 0.000 0.632 15 G HN 0.873 nan 8.290 nan 0.000 0.511 16 G N -0.184 108.588 108.800 -0.048 0.000 2.651 16 G HA2 0.547 4.510 3.960 0.005 0.000 0.260 16 G HA3 0.547 4.510 3.960 0.005 0.000 0.260 16 G C 0.013 174.862 174.900 -0.086 0.000 1.216 16 G CA 0.831 45.894 45.100 -0.061 0.000 0.913 16 G HN 0.862 nan 8.290 nan 0.000 0.535 17 S N -1.317 114.323 115.700 -0.100 0.000 2.566 17 S HA 0.749 5.222 4.470 0.005 0.000 0.298 17 S C -0.607 173.898 174.600 -0.158 0.000 1.083 17 S CA -0.399 57.718 58.200 -0.139 0.000 0.978 17 S CB 1.516 64.643 63.200 -0.121 0.000 1.073 17 S HN 0.455 nan 8.310 nan 0.000 0.491 18 L N 1.672 122.762 121.223 -0.220 0.000 2.479 18 L HA 0.688 5.031 4.340 0.005 0.000 0.255 18 L C -1.575 175.140 176.870 -0.260 0.000 1.026 18 L CA -0.929 53.774 54.840 -0.228 0.000 0.842 18 L CB 2.381 44.278 42.059 -0.271 0.000 1.444 18 L HN 0.659 nan 8.230 nan 0.000 0.409 19 K N 1.849 122.118 120.400 -0.220 0.000 2.581 19 K HA 0.644 4.968 4.320 0.005 0.000 0.249 19 K C -2.192 174.311 176.600 -0.161 0.000 0.966 19 K CA -0.396 55.767 56.287 -0.207 0.000 0.811 19 K CB 1.315 33.712 32.500 -0.173 0.000 1.223 19 K HN 0.450 nan 8.250 nan 0.000 0.438 20 L N 2.274 123.376 121.223 -0.201 0.000 2.352 20 L HA 0.621 4.964 4.340 0.005 0.000 0.269 20 L C -0.254 176.708 176.870 0.153 0.000 1.034 20 L CA -1.097 53.680 54.840 -0.105 0.000 0.806 20 L CB 2.166 44.012 42.059 -0.356 0.000 1.244 20 L HN 0.751 nan 8.230 nan 0.000 0.447 21 S N 0.009 115.885 115.700 0.293 0.000 2.568 21 S HA 0.501 4.974 4.470 0.005 0.000 0.293 21 S C -1.374 173.475 174.600 0.416 0.000 1.089 21 S CA -0.514 57.937 58.200 0.418 0.000 0.945 21 S CB 2.117 65.537 63.200 0.367 0.000 1.077 21 S HN 0.684 nan 8.310 nan 0.000 0.485 22 c N 3.030 121.807 118.600 0.294 0.000 2.383 22 c HA 0.835 5.408 4.570 0.005 0.000 0.330 22 c C -0.124 173.977 174.090 0.017 0.000 1.168 22 c CA -0.375 56.035 56.329 0.135 0.000 1.374 22 c CB -0.891 41.590 42.510 -0.048 0.000 2.014 22 c HN 0.945 nan 8.230 nan 0.000 0.439 23 A N 4.674 127.506 122.820 0.021 0.000 2.292 23 A HA 0.867 5.190 4.320 0.005 0.000 0.319 23 A C 0.146 177.685 177.584 -0.074 0.000 1.206 23 A CA 0.051 52.064 52.037 -0.041 0.000 0.835 23 A CB 0.916 19.909 19.000 -0.012 0.000 1.164 23 A HN 1.748 nan 8.150 nan 0.000 0.505 24 A N 1.643 124.361 122.820 -0.170 0.000 2.282 24 A HA 0.836 5.159 4.320 0.005 0.000 0.319 24 A C 0.170 177.543 177.584 -0.351 0.000 1.121 24 A CA -0.408 51.447 52.037 -0.304 0.000 0.836 24 A CB 0.917 19.509 19.000 -0.680 0.000 1.146 24 A HN 1.006 nan 8.150 nan 0.000 0.494 25 S N -1.273 114.228 115.700 -0.332 0.000 2.536 25 S HA 0.627 5.101 4.470 0.005 0.000 0.271 25 S C 0.504 175.025 174.600 -0.131 0.000 1.134 25 S CA 0.325 58.396 58.200 -0.214 0.000 0.897 25 S CB 1.685 64.828 63.200 -0.094 0.000 1.094 25 S HN 2.415 nan 8.310 nan 0.000 0.473 26 G N 1.431 110.175 108.800 -0.092 0.000 2.195 26 G HA2 -0.185 3.779 3.960 0.005 0.000 0.246 26 G HA3 -0.185 3.779 3.960 0.005 0.000 0.246 26 G C -0.191 174.806 174.900 0.162 0.000 0.984 26 G CA 0.691 45.820 45.100 0.047 0.000 0.633 26 G HN 1.435 nan 8.290 nan 0.000 0.525 27 F N -1.537 118.375 119.950 -0.063 0.000 2.741 27 F HA 0.758 5.289 4.527 0.005 0.000 0.313 27 F C -0.554 175.218 175.800 -0.046 0.000 1.153 27 F CA -0.893 57.077 58.000 -0.050 0.000 0.931 27 F CB 0.698 39.667 39.000 -0.051 0.000 1.335 27 F HN 0.072 nan 8.300 nan 0.000 0.460 28 T N 3.016 117.588 114.554 0.031 0.000 2.758 28 T HA 0.318 4.672 4.350 0.005 0.000 0.285 28 T C 0.893 175.633 174.700 0.066 0.000 0.981 28 T CA -0.399 61.663 62.100 -0.063 0.000 0.965 28 T CB 1.517 70.371 68.868 -0.022 0.000 0.927 28 T HN 0.794 nan 8.240 nan 0.000 0.448 29 L N 4.050 125.242 121.223 -0.052 0.000 1.991 29 L HA -0.263 4.080 4.340 0.005 0.000 0.221 29 L C 2.774 179.684 176.870 0.067 0.000 1.079 29 L CA 2.688 57.562 54.840 0.055 0.000 0.778 29 L CB -0.877 41.145 42.059 -0.061 0.000 0.893 29 L HN 0.874 nan 8.230 nan 0.000 0.437 30 S N -1.176 114.534 115.700 0.016 0.000 2.393 30 S HA -0.246 4.228 4.470 0.005 0.000 0.234 30 S C 1.769 176.372 174.600 0.005 0.000 1.064 30 S CA 1.421 59.624 58.200 0.005 0.000 1.088 30 S CB -1.722 61.475 63.200 -0.006 0.000 0.939 30 S HN 0.547 nan 8.310 nan 0.000 0.448 31 G N 0.624 109.434 108.800 0.017 0.000 3.383 31 G HA2 0.436 4.400 3.960 0.005 0.000 0.251 31 G HA3 0.436 4.400 3.960 0.005 0.000 0.251 31 G C -0.154 174.733 174.900 -0.022 0.000 1.203 31 G CA -0.243 44.854 45.100 -0.005 0.000 0.852 31 G HN 0.565 nan 8.290 nan 0.000 0.531 32 E N -0.083 120.116 120.200 -0.002 0.000 2.256 32 E HA 0.452 4.806 4.350 0.005 0.000 0.268 32 E C -0.627 175.937 176.600 -0.060 0.000 0.877 32 E CA -0.465 55.907 56.400 -0.046 0.000 0.757 32 E CB 1.351 31.058 29.700 0.013 0.000 1.183 32 E HN -0.060 nan 8.360 nan 0.000 0.418 33 T N 5.240 119.711 114.554 -0.140 0.000 2.794 33 T HA 0.366 4.719 4.350 0.005 0.000 0.296 33 T C -0.242 174.416 174.700 -0.069 0.000 0.949 33 T CA -0.125 61.921 62.100 -0.090 0.000 1.101 33 T CB 0.165 68.975 68.868 -0.096 0.000 0.905 33 T HN 0.321 nan 8.240 nan 0.000 0.516 34 M N 2.203 121.777 119.600 -0.043 0.000 2.530 34 M HA 0.519 5.002 4.480 0.005 0.000 0.307 34 M C -0.216 176.050 176.300 -0.056 0.000 1.161 34 M CA -0.695 54.551 55.300 -0.090 0.000 0.903 34 M CB 2.364 34.919 32.600 -0.073 0.000 1.711 34 M HN 0.466 nan 8.290 nan 0.000 0.451 35 S N 0.301 115.926 115.700 -0.124 0.000 2.634 35 S HA 0.719 5.192 4.470 0.005 0.000 0.296 35 S C -1.951 172.571 174.600 -0.131 0.000 1.104 35 S CA -0.587 57.627 58.200 0.023 0.000 0.920 35 S CB 1.772 65.059 63.200 0.146 0.000 1.111 35 S HN 0.628 nan 8.310 nan 0.000 0.493 36 W N 1.166 122.551 121.300 0.143 0.000 2.656 36 W HA 0.700 5.363 4.660 0.005 0.000 0.327 36 W C -1.120 175.501 176.519 0.170 0.000 1.041 36 W CA -0.433 57.014 57.345 0.169 0.000 1.229 36 W CB 1.538 31.115 29.460 0.195 0.000 1.397 36 W HN 0.325 nan 8.180 nan 0.000 0.479 37 V N 3.637 123.841 119.914 0.482 0.000 2.841 37 V HA 0.610 4.733 4.120 0.005 0.000 0.310 37 V C -0.675 175.652 176.094 0.390 0.000 1.090 37 V CA -1.404 61.119 62.300 0.373 0.000 0.930 37 V CB 2.205 34.202 31.823 0.291 0.000 1.014 37 V HN 0.553 nan 8.190 nan 0.000 0.425 38 R N 2.283 122.897 120.500 0.190 0.000 2.599 38 R HA 0.730 5.073 4.340 0.005 0.000 0.295 38 R C -0.830 175.524 176.300 0.089 0.000 0.963 38 R CA -0.730 55.358 56.100 -0.020 0.000 0.883 38 R CB 2.020 32.000 30.300 -0.533 0.000 1.171 38 R HN 0.688 nan 8.270 nan 0.000 0.450 39 Q N 2.862 122.765 119.800 0.171 0.000 2.347 39 Q HA 0.229 4.572 4.340 0.005 0.000 0.262 39 Q C -0.720 175.339 176.000 0.098 0.000 0.980 39 Q CA -0.623 55.279 55.803 0.166 0.000 0.867 39 Q CB 1.688 30.580 28.738 0.256 0.000 1.242 39 Q HN 0.883 nan 8.270 nan 0.000 0.453 40 T N 0.874 115.468 114.554 0.067 0.000 2.847 40 T HA 0.356 4.710 4.350 0.005 0.000 0.279 40 T C -1.840 172.905 174.700 0.075 0.000 0.984 40 T CA -1.521 60.616 62.100 0.062 0.000 0.988 40 T CB 0.752 69.650 68.868 0.050 0.000 1.040 40 T HN 0.421 nan 8.240 nan 0.000 0.528 41 P HA -0.053 nan 4.420 nan 0.000 0.219 41 P C 1.120 178.461 177.300 0.069 0.000 1.146 41 P CA 0.932 64.083 63.100 0.084 0.000 0.808 41 P CB -0.002 31.752 31.700 0.091 0.000 0.779 42 E N -0.112 120.122 120.200 0.057 0.000 2.478 42 E HA -0.120 4.233 4.350 0.005 0.000 0.198 42 E C 0.068 176.692 176.600 0.039 0.000 1.046 42 E CA 0.260 56.686 56.400 0.044 0.000 0.870 42 E CB -0.345 29.377 29.700 0.037 0.000 0.818 42 E HN -0.193 nan 8.360 nan 0.000 0.527 43 K N 0.366 120.793 120.400 0.045 0.000 3.167 43 K HA -0.146 4.177 4.320 0.005 0.000 0.272 43 K C -0.858 175.754 176.600 0.021 0.000 1.137 43 K CA 0.430 56.739 56.287 0.038 0.000 0.800 43 K CB -0.890 31.629 32.500 0.030 0.000 1.253 43 K HN 0.081 nan 8.250 nan 0.000 0.497 44 R N 0.247 120.763 120.500 0.027 0.000 2.474 44 R HA 0.431 4.774 4.340 0.005 0.000 0.295 44 R C -0.075 176.243 176.300 0.028 0.000 0.980 44 R CA -0.794 55.318 56.100 0.020 0.000 0.934 44 R CB 0.936 31.252 30.300 0.026 0.000 1.101 44 R HN 0.121 nan 8.270 nan 0.000 0.469 45 L N 3.002 124.236 121.223 0.019 0.000 2.309 45 L HA 0.389 4.733 4.340 0.005 0.000 0.282 45 L C -0.053 176.857 176.870 0.067 0.000 1.036 45 L CA -0.256 54.608 54.840 0.040 0.000 0.806 45 L CB 1.384 43.446 42.059 0.006 0.000 1.220 45 L HN 0.502 nan 8.230 nan 0.000 0.429 46 E N 2.647 122.910 120.200 0.105 0.000 2.292 46 E HA 0.129 4.482 4.350 0.005 0.000 0.272 46 E C -1.679 175.050 176.600 0.215 0.000 0.881 46 E CA -0.796 55.685 56.400 0.136 0.000 0.754 46 E CB 2.274 32.031 29.700 0.094 0.000 1.201 46 E HN 0.412 nan 8.360 nan 0.000 0.425 47 W N 4.031 125.373 121.300 0.069 0.000 2.266 47 W HA 0.217 4.880 4.660 0.005 0.000 0.317 47 W C -0.252 176.355 176.519 0.148 0.000 1.310 47 W CA -0.026 57.392 57.345 0.121 0.000 1.207 47 W CB 0.766 30.294 29.460 0.115 0.000 1.199 47 W HN 0.370 nan 8.180 nan 0.000 0.544 48 V N 4.715 124.444 119.914 -0.309 0.000 2.602 48 V HA 0.503 4.626 4.120 0.005 0.000 0.235 48 V C 0.784 176.362 176.094 -0.860 0.000 1.087 48 V CA 0.980 63.069 62.300 -0.351 0.000 1.117 48 V CB -0.896 30.994 31.823 0.111 0.000 0.820 48 V HN 0.726 nan 8.190 nan 0.000 0.490 49 A N -1.078 121.295 122.820 -0.744 0.000 2.608 49 A HA 0.717 5.041 4.320 0.005 0.000 0.292 49 A C -0.825 176.787 177.584 0.047 0.000 1.066 49 A CA -0.263 51.444 52.037 -0.550 0.000 0.676 49 A CB 1.651 20.535 19.000 -0.193 0.000 1.277 49 A HN 0.121 nan 8.150 nan 0.000 0.413 50 T N 0.845 115.561 114.554 0.271 0.000 2.912 50 T HA 0.709 5.062 4.350 0.005 0.000 0.299 50 T C -0.867 173.943 174.700 0.184 0.000 1.052 50 T CA -0.232 62.095 62.100 0.378 0.000 0.996 50 T CB 1.750 70.985 68.868 0.611 0.000 1.070 50 T HN 1.017 nan 8.240 nan 0.000 0.465 51 T N 3.339 117.969 114.554 0.126 0.000 2.890 51 T HA 0.604 4.958 4.350 0.005 0.000 0.295 51 T C -0.417 174.315 174.700 0.053 0.000 0.993 51 T CA -0.657 61.474 62.100 0.053 0.000 0.979 51 T CB 0.066 68.962 68.868 0.047 0.000 0.967 51 T HN 0.410 nan 8.240 nan 0.000 0.441 52 L N 4.002 125.256 121.223 0.051 0.000 2.452 52 L HA 0.414 4.757 4.340 0.005 0.000 0.267 52 L C 1.507 178.371 176.870 -0.010 0.000 1.188 52 L CA -0.788 54.077 54.840 0.042 0.000 0.821 52 L CB 0.755 42.871 42.059 0.095 0.000 1.102 52 L HN 0.790 nan 8.230 nan 0.000 0.470 53 S N 0.554 116.229 115.700 -0.041 0.000 2.633 53 S HA 0.600 5.074 4.470 0.005 0.000 0.257 53 S C 0.796 175.369 174.600 -0.045 0.000 1.265 53 S CA -0.151 58.017 58.200 -0.052 0.000 0.980 53 S CB 1.128 64.273 63.200 -0.093 0.000 1.017 53 S HN 1.140 nan 8.310 nan 0.000 0.577 54 G N 0.535 109.309 108.800 -0.042 0.000 2.720 54 G HA2 0.066 4.029 3.960 0.005 0.000 0.293 54 G HA3 0.066 4.029 3.960 0.005 0.000 0.293 54 G C 0.464 175.338 174.900 -0.043 0.000 1.256 54 G CA 0.196 45.272 45.100 -0.041 0.000 0.974 54 G HN 2.136 nan 8.290 nan 0.000 0.551 55 G N 0.285 109.049 108.800 -0.059 0.000 5.432 55 G HA2 0.680 4.643 3.960 0.005 0.000 0.221 55 G HA3 0.680 4.643 3.960 0.005 0.000 0.221 55 G C 0.597 175.425 174.900 -0.119 0.000 0.809 55 G CA 1.124 46.182 45.100 -0.070 0.000 0.700 55 G HN 1.627 nan 8.290 nan 0.000 0.367 56 G N 0.084 108.812 108.800 -0.121 0.000 2.683 56 G HA2 0.430 4.394 3.960 0.005 0.000 0.260 56 G HA3 0.430 4.394 3.960 0.005 0.000 0.260 56 G C 0.059 174.845 174.900 -0.191 0.000 1.238 56 G CA -0.537 44.458 45.100 -0.175 0.000 0.934 56 G HN 0.085 nan 8.290 nan 0.000 0.534 57 F N -1.167 118.692 119.950 -0.152 0.000 2.586 57 F HA 0.351 4.881 4.527 0.005 0.000 0.344 57 F C 1.329 176.840 175.800 -0.481 0.000 1.188 57 F CA 0.564 58.346 58.000 -0.363 0.000 1.359 57 F CB 0.797 39.455 39.000 -0.569 0.000 1.129 57 F HN 0.337 nan 8.300 nan 0.000 0.609 58 T N 2.476 116.833 114.554 -0.328 0.000 2.824 58 T HA 0.658 5.012 4.350 0.005 0.000 0.282 58 T C -1.156 173.194 174.700 -0.583 0.000 0.993 58 T CA -0.516 61.378 62.100 -0.344 0.000 0.967 58 T CB 0.076 68.848 68.868 -0.160 0.000 0.960 58 T HN 0.256 nan 8.240 nan 0.000 0.441 59 F N 3.680 123.571 119.950 -0.097 0.000 2.532 59 F HA 0.657 5.187 4.527 0.005 0.000 0.321 59 F C -0.724 174.906 175.800 -0.283 0.000 1.089 59 F CA -0.972 57.029 58.000 0.003 0.000 0.926 59 F CB 1.560 40.748 39.000 0.313 0.000 1.168 59 F HN 0.497 nan 8.300 nan 0.000 0.459 60 Y N 0.015 120.500 120.300 0.308 0.000 2.446 60 Y HA 0.453 5.006 4.550 0.005 0.000 0.345 60 Y C 0.248 176.112 175.900 -0.061 0.000 0.984 60 Y CA -1.248 56.806 58.100 -0.078 0.000 1.058 60 Y CB 2.022 40.451 38.460 -0.051 0.000 1.220 60 Y HN 0.578 nan 8.280 nan 0.000 0.455 61 S N 1.390 116.924 115.700 -0.276 0.000 2.562 61 S HA 0.323 4.796 4.470 0.005 0.000 0.281 61 S C 1.265 175.901 174.600 0.060 0.000 1.333 61 S CA -0.014 58.192 58.200 0.009 0.000 1.052 61 S CB 0.969 64.103 63.200 -0.109 0.000 0.884 61 S HN 0.920 nan 8.310 nan 0.000 0.506 62 A N 4.085 126.977 122.820 0.120 0.000 1.978 62 A HA -0.033 4.290 4.320 0.005 0.000 0.220 62 A C 2.384 179.967 177.584 -0.001 0.000 1.170 62 A CA 2.062 54.140 52.037 0.068 0.000 0.636 62 A CB -1.246 17.804 19.000 0.083 0.000 0.810 62 A HN 0.858 nan 8.150 nan 0.000 0.448 63 S N -1.500 114.184 115.700 -0.027 0.000 2.515 63 S HA 0.046 4.520 4.470 0.005 0.000 0.231 63 S C 1.288 175.768 174.600 -0.201 0.000 0.987 63 S CA 1.153 59.307 58.200 -0.076 0.000 0.936 63 S CB 0.005 63.168 63.200 -0.060 0.000 0.766 63 S HN 0.343 nan 8.310 nan 0.000 0.528 64 V N -0.304 119.440 119.914 -0.283 0.000 3.562 64 V HA 0.230 4.353 4.120 0.005 0.000 0.270 64 V C 0.433 176.335 176.094 -0.321 0.000 1.418 64 V CA -0.128 61.840 62.300 -0.553 0.000 1.033 64 V CB 0.278 31.689 31.823 -0.686 0.000 0.820 64 V HN 0.096 nan 8.190 nan 0.000 0.441 65 K N 1.035 121.339 120.400 -0.159 0.000 2.524 65 K HA 0.297 4.620 4.320 0.005 0.000 0.279 65 K C 1.365 177.874 176.600 -0.153 0.000 0.993 65 K CA 1.427 57.625 56.287 -0.147 0.000 1.030 65 K CB 0.196 32.681 32.500 -0.025 0.000 0.891 65 K HN 0.372 nan 8.250 nan 0.000 0.488 66 G N 3.341 112.014 108.800 -0.213 0.000 2.377 66 G HA2 -0.407 3.556 3.960 0.005 0.000 0.250 66 G HA3 -0.407 3.556 3.960 0.005 0.000 0.250 66 G C 1.084 175.933 174.900 -0.086 0.000 1.039 66 G CA 0.773 45.790 45.100 -0.139 0.000 0.625 66 G HN 0.654 nan 8.290 nan 0.000 0.526 67 R N -0.810 119.677 120.500 -0.022 0.000 2.140 67 R HA 0.365 4.708 4.340 0.005 0.000 0.213 67 R C 0.275 176.706 176.300 0.219 0.000 1.059 67 R CA 0.742 56.908 56.100 0.109 0.000 1.000 67 R CB 0.089 30.517 30.300 0.213 0.000 0.910 67 R HN 0.320 nan 8.270 nan 0.000 0.455 68 F N 0.127 119.968 119.950 -0.182 0.000 2.480 68 F HA 0.428 4.959 4.527 0.005 0.000 0.329 68 F C 0.066 175.735 175.800 -0.219 0.000 1.091 68 F CA -1.360 56.546 58.000 -0.155 0.000 0.972 68 F CB 1.976 40.927 39.000 -0.083 0.000 1.150 68 F HN -0.314 nan 8.300 nan 0.000 0.467 69 T N 4.244 118.854 114.554 0.094 0.000 2.848 69 T HA 0.543 4.896 4.350 0.005 0.000 0.285 69 T C -0.617 174.214 174.700 0.218 0.000 0.995 69 T CA -0.417 61.765 62.100 0.137 0.000 0.970 69 T CB 1.696 70.597 68.868 0.054 0.000 0.976 69 T HN 0.493 nan 8.240 nan 0.000 0.441 70 I N 2.106 122.882 120.570 0.342 0.000 2.488 70 I HA 0.647 4.821 4.170 0.005 0.000 0.299 70 I C -0.304 175.963 176.117 0.250 0.000 0.984 70 I CA 0.059 61.539 61.300 0.299 0.000 1.250 70 I CB 1.159 39.352 38.000 0.322 0.000 1.389 70 I HN 0.529 nan 8.210 nan 0.000 0.488 71 S N 5.387 121.246 115.700 0.265 0.000 2.541 71 S HA 0.600 5.073 4.470 0.005 0.000 0.271 71 S C -1.023 173.680 174.600 0.171 0.000 1.133 71 S CA -0.751 57.592 58.200 0.237 0.000 0.876 71 S CB 1.900 65.293 63.200 0.321 0.000 1.105 71 S HN 0.547 nan 8.310 nan 0.000 0.470 72 R N 1.095 121.661 120.500 0.109 0.000 2.720 72 R HA 0.615 4.958 4.340 0.005 0.000 0.272 72 R C -1.110 175.206 176.300 0.027 0.000 0.991 72 R CA -0.823 55.283 56.100 0.010 0.000 1.010 72 R CB 0.844 31.150 30.300 0.010 0.000 1.141 72 R HN 0.410 nan 8.270 nan 0.000 0.494 73 D N 0.834 121.198 120.400 -0.060 0.000 2.621 73 D HA 0.122 4.765 4.640 0.005 0.000 0.274 73 D C -0.204 176.072 176.300 -0.040 0.000 1.215 73 D CA -0.154 53.856 54.000 0.016 0.000 0.810 73 D CB 0.362 41.242 40.800 0.133 0.000 1.248 73 D HN 0.404 nan 8.370 nan 0.000 0.517 74 N N 0.818 119.504 118.700 -0.024 0.000 2.137 74 N HA -0.175 4.568 4.740 0.005 0.000 0.190 74 N C 1.770 177.259 175.510 -0.034 0.000 1.017 74 N CA 1.303 54.331 53.050 -0.037 0.000 0.859 74 N CB 0.042 38.517 38.487 -0.020 0.000 1.002 74 N HN 0.461 nan 8.380 nan 0.000 0.428 75 A N 0.813 123.627 122.820 -0.010 0.000 1.908 75 A HA -0.161 4.163 4.320 0.005 0.000 0.218 75 A C 1.965 179.541 177.584 -0.013 0.000 1.181 75 A CA 1.450 53.483 52.037 -0.006 0.000 0.627 75 A CB -0.419 18.589 19.000 0.012 0.000 0.818 75 A HN 0.372 nan 8.150 nan 0.000 0.445 76 Q N -1.518 118.278 119.800 -0.006 0.000 2.282 76 Q HA 0.146 4.489 4.340 0.005 0.000 0.206 76 Q C -0.298 175.665 176.000 -0.062 0.000 0.878 76 Q CA -0.168 55.628 55.803 -0.013 0.000 0.944 76 Q CB 0.242 29.004 28.738 0.040 0.000 1.100 76 Q HN 0.701 nan 8.270 nan 0.000 0.509 77 N N 1.652 120.293 118.700 -0.097 0.000 2.727 77 N HA -0.177 4.566 4.740 0.005 0.000 0.251 77 N C -1.382 174.021 175.510 -0.178 0.000 1.040 77 N CA 0.123 53.076 53.050 -0.162 0.000 0.712 77 N CB -0.577 37.788 38.487 -0.204 0.000 0.912 77 N HN 0.320 nan 8.380 nan 0.000 0.545 78 N N 0.622 119.203 118.700 -0.199 0.000 2.238 78 N HA 0.484 5.228 4.740 0.005 0.000 0.302 78 N C -1.167 174.062 175.510 -0.468 0.000 1.072 78 N CA -0.479 52.384 53.050 -0.313 0.000 0.792 78 N CB 2.055 40.346 38.487 -0.326 0.000 1.425 78 N HN 0.181 nan 8.380 nan 0.000 0.478 79 L N 3.027 124.025 121.223 -0.375 0.000 2.346 79 L HA 0.576 4.919 4.340 0.005 0.000 0.276 79 L C -1.648 175.131 176.870 -0.153 0.000 1.006 79 L CA -0.377 54.328 54.840 -0.224 0.000 0.817 79 L CB 0.845 42.873 42.059 -0.052 0.000 1.272 79 L HN 0.413 nan 8.230 nan 0.000 0.421 80 Y N 4.641 125.122 120.300 0.303 0.000 2.562 80 Y HA 0.761 5.315 4.550 0.005 0.000 0.343 80 Y C -0.823 175.197 175.900 0.200 0.000 1.025 80 Y CA -1.080 57.164 58.100 0.239 0.000 1.082 80 Y CB 1.895 40.412 38.460 0.094 0.000 1.264 80 Y HN 0.554 nan 8.280 nan 0.000 0.478 81 L N 2.230 123.509 121.223 0.094 0.000 2.470 81 L HA 0.528 4.871 4.340 0.005 0.000 0.268 81 L C -1.244 175.457 176.870 -0.282 0.000 0.964 81 L CA -0.636 54.040 54.840 -0.273 0.000 0.839 81 L CB 1.985 43.409 42.059 -1.059 0.000 1.276 81 L HN 0.694 nan 8.230 nan 0.000 0.403 82 Q N 3.794 123.466 119.800 -0.213 0.000 2.278 82 Q HA 0.695 5.038 4.340 0.005 0.000 0.257 82 Q C -1.866 173.874 176.000 -0.434 0.000 0.928 82 Q CA -0.116 55.536 55.803 -0.252 0.000 0.932 82 Q CB 1.271 29.930 28.738 -0.132 0.000 1.221 82 Q HN 0.626 nan 8.270 nan 0.000 0.434 83 L N 4.395 125.280 121.223 -0.563 0.000 2.325 83 L HA 0.511 4.854 4.340 0.005 0.000 0.281 83 L C 0.297 176.903 176.870 -0.439 0.000 1.004 83 L CA -0.211 54.114 54.840 -0.858 0.000 0.823 83 L CB 1.532 42.864 42.059 -1.213 0.000 1.236 83 L HN 0.649 nan 8.230 nan 0.000 0.415 84 N N -0.102 118.436 118.700 -0.269 0.000 2.516 84 N HA 0.102 4.845 4.740 0.005 0.000 0.197 84 N C -0.231 175.239 175.510 -0.067 0.000 1.064 84 N CA 0.265 53.237 53.050 -0.131 0.000 0.866 84 N CB 0.653 39.091 38.487 -0.080 0.000 1.255 84 N HN 0.491 nan 8.380 nan 0.000 0.447 85 S N 1.237 116.929 115.700 -0.012 0.000 2.130 85 S HA 0.391 4.864 4.470 0.005 0.000 0.165 85 S C -0.001 174.619 174.600 0.033 0.000 1.677 85 S CA -0.515 57.687 58.200 0.002 0.000 1.227 85 S CB 0.840 64.046 63.200 0.009 0.000 1.115 85 S HN 0.126 nan 8.310 nan 0.000 0.452 86 L N 2.746 123.970 121.223 0.002 0.000 2.490 86 L HA 0.247 4.591 4.340 0.005 0.000 0.274 86 L C 0.583 177.476 176.870 0.038 0.000 1.201 86 L CA 0.391 55.243 54.840 0.021 0.000 0.869 86 L CB 0.346 42.379 42.059 -0.042 0.000 1.123 86 L HN 0.418 nan 8.230 nan 0.000 0.484 87 R N 0.984 121.527 120.500 0.073 0.000 2.854 87 R HA 0.309 4.653 4.340 0.005 0.000 0.271 87 R C 0.900 177.237 176.300 0.062 0.000 0.994 87 R CA -0.644 55.491 56.100 0.058 0.000 0.945 87 R CB 1.680 32.020 30.300 0.066 0.000 1.194 87 R HN 0.493 nan 8.270 nan 0.000 0.476 88 S N 0.914 116.638 115.700 0.039 0.000 2.380 88 S HA -0.237 4.236 4.470 0.005 0.000 0.229 88 S C 1.164 175.802 174.600 0.063 0.000 1.043 88 S CA 1.862 60.084 58.200 0.037 0.000 1.038 88 S CB -0.204 63.006 63.200 0.017 0.000 0.872 88 S HN 0.588 nan 8.310 nan 0.000 0.456 89 E N 1.052 121.292 120.200 0.067 0.000 2.130 89 E HA -0.176 4.177 4.350 0.005 0.000 0.196 89 E C 1.252 177.923 176.600 0.119 0.000 0.998 89 E CA 1.287 57.732 56.400 0.076 0.000 0.806 89 E CB -0.230 29.507 29.700 0.062 0.000 0.738 89 E HN 0.456 nan 8.360 nan 0.000 0.459 90 D N 0.607 121.107 120.400 0.166 0.000 2.378 90 D HA -0.049 4.595 4.640 0.005 0.000 0.222 90 D C 0.089 176.568 176.300 0.298 0.000 0.980 90 D CA 0.640 54.810 54.000 0.284 0.000 0.907 90 D CB -0.238 40.760 40.800 0.330 0.000 0.899 90 D HN 0.035 nan 8.370 nan 0.000 0.527 91 T N 1.438 116.111 114.554 0.197 0.000 2.784 91 T HA 0.434 4.787 4.350 0.005 0.000 0.291 91 T C 0.279 175.093 174.700 0.189 0.000 0.942 91 T CA -0.025 62.194 62.100 0.197 0.000 1.161 91 T CB 0.744 69.693 68.868 0.135 0.000 0.885 91 T HN 0.153 nan 8.240 nan 0.000 0.534 92 A N 3.423 126.386 122.820 0.239 0.000 2.515 92 A HA 0.654 4.977 4.320 0.005 0.000 0.292 92 A C -1.752 175.915 177.584 0.138 0.000 1.065 92 A CA -0.892 51.209 52.037 0.106 0.000 0.641 92 A CB 0.695 19.626 19.000 -0.115 0.000 1.306 92 A HN 0.616 nan 8.150 nan 0.000 0.441 93 L N 0.977 122.239 121.223 0.065 0.000 2.290 93 L HA 0.588 4.932 4.340 0.005 0.000 0.284 93 L C -1.370 175.492 176.870 -0.013 0.000 1.078 93 L CA 0.179 55.041 54.840 0.035 0.000 0.815 93 L CB 0.280 42.353 42.059 0.023 0.000 1.162 93 L HN 0.557 nan 8.230 nan 0.000 0.435 94 Y N 4.804 125.107 120.300 0.005 0.000 2.330 94 Y HA 0.585 5.138 4.550 0.005 0.000 0.336 94 Y C -0.528 175.510 175.900 0.230 0.000 1.036 94 Y CA -0.175 58.073 58.100 0.246 0.000 1.125 94 Y CB 1.099 39.681 38.460 0.205 0.000 1.194 94 Y HN 0.355 nan 8.280 nan 0.000 0.469 95 F N 1.364 121.676 119.950 0.603 0.000 2.588 95 F HA 0.653 5.183 4.527 0.005 0.000 0.314 95 F C -0.399 175.433 175.800 0.053 0.000 1.069 95 F CA -1.599 56.640 58.000 0.397 0.000 0.931 95 F CB 1.145 40.403 39.000 0.430 0.000 1.260 95 F HN 0.482 nan 8.300 nan 0.000 0.465 96 c N 0.609 119.147 118.600 -0.103 0.000 2.435 96 c HA 1.011 5.584 4.570 0.005 0.000 0.333 96 c C -0.257 173.618 174.090 -0.360 0.000 1.202 96 c CA -0.840 55.117 56.329 -0.619 0.000 1.830 96 c CB 0.507 42.407 42.510 -1.016 0.000 2.326 96 c HN 1.113 nan 8.230 nan 0.000 0.507 97 A N 2.171 124.715 122.820 -0.460 0.000 2.435 97 A HA 0.884 5.207 4.320 0.005 0.000 0.304 97 A C 0.091 177.456 177.584 -0.365 0.000 1.064 97 A CA -0.093 51.616 52.037 -0.546 0.000 0.727 97 A CB 1.155 19.620 19.000 -0.891 0.000 1.284 97 A HN 1.624 nan 8.150 nan 0.000 0.415 98 S N 0.855 116.378 115.700 -0.295 0.000 2.640 98 S HA 0.278 4.751 4.470 0.005 0.000 0.262 98 S C 0.429 174.858 174.600 -0.285 0.000 1.232 98 S CA -0.373 57.669 58.200 -0.265 0.000 0.988 98 S CB -0.097 62.960 63.200 -0.239 0.000 1.034 98 S HN 0.856 nan 8.310 nan 0.000 0.569 99 H N 0.943 119.816 119.070 -0.329 0.000 3.094 99 H HA -0.009 4.550 4.556 0.005 0.000 0.320 99 H C 0.508 175.627 175.328 -0.350 0.000 1.000 99 H CA 0.760 56.614 56.048 -0.324 0.000 1.413 99 H CB 0.086 29.719 29.762 -0.216 0.000 1.405 99 H HN 0.695 nan 8.280 nan 0.000 0.586 100 R N 3.687 123.724 120.500 -0.772 0.000 3.627 100 R HA -0.236 4.107 4.340 0.005 0.000 0.281 100 R C -0.156 175.993 176.300 -0.253 0.000 1.140 100 R CA 0.806 56.543 56.100 -0.606 0.000 0.761 100 R CB -2.132 27.849 30.300 -0.532 0.000 1.181 100 R HN 0.787 nan 8.270 nan 0.000 0.472 101 F N -3.194 116.666 119.950 -0.150 0.000 3.079 101 F HA -0.295 4.236 4.527 0.006 0.000 0.274 101 F C 1.641 177.461 175.800 0.033 0.000 0.940 101 F CA 0.792 58.712 58.000 -0.134 0.000 0.932 101 F CB -2.070 36.976 39.000 0.076 0.000 0.891 101 F HN 0.011 nan 8.300 nan 0.000 0.722 102 V N -1.609 118.295 119.914 -0.018 0.000 2.323 102 V HA -0.172 3.951 4.120 0.005 0.000 0.244 102 V C 1.083 177.059 176.094 -0.196 0.000 1.041 102 V CA 1.950 64.161 62.300 -0.149 0.000 1.025 102 V CB -0.335 31.268 31.823 -0.366 0.000 0.656 102 V HN 0.501 nan 8.190 nan 0.000 0.451 103 H N -2.972 116.148 119.070 0.083 0.000 2.492 103 H HA 0.506 5.065 4.556 0.005 0.000 0.345 103 H C -1.325 174.081 175.328 0.129 0.000 1.136 103 H CA -0.654 55.479 56.048 0.141 0.000 1.202 103 H CB 0.959 30.742 29.762 0.035 0.000 1.524 103 H HN 0.210 nan 8.280 nan 0.000 0.506 104 W N 0.630 122.036 121.300 0.176 0.000 2.864 104 W HA 0.574 5.238 4.660 0.006 0.000 0.343 104 W C 0.440 177.098 176.519 0.232 0.000 1.109 104 W CA -0.831 56.619 57.345 0.176 0.000 1.192 104 W CB 1.607 31.124 29.460 0.096 0.000 1.426 104 W HN 0.772 nan 8.180 nan 0.000 0.529 105 G N 0.148 109.257 108.800 0.515 0.000 2.535 105 G HA2 0.249 4.212 3.960 0.005 0.000 0.303 105 G HA3 0.249 4.212 3.960 0.005 0.000 0.303 105 G C 0.350 175.641 174.900 0.652 0.000 1.237 105 G CA -0.366 44.999 45.100 0.440 0.000 0.986 105 G HN 0.702 nan 8.290 nan 0.000 0.494 106 H N -1.155 118.100 119.070 0.308 0.000 2.551 106 H HA 0.295 4.854 4.556 0.005 0.000 0.266 106 H C 1.052 176.422 175.328 0.070 0.000 0.977 106 H CA -0.054 56.151 56.048 0.262 0.000 1.163 106 H CB -0.659 29.198 29.762 0.159 0.000 1.381 106 H HN 1.359 nan 8.280 nan 0.000 0.581 107 G N 0.510 109.225 108.800 -0.142 0.000 2.712 107 G HA2 -0.007 3.956 3.960 0.005 0.000 0.686 107 G HA3 -0.007 3.956 3.960 0.005 0.000 0.686 107 G C -0.576 174.096 174.900 -0.380 0.000 1.321 107 G CA -0.315 44.353 45.100 -0.720 0.000 0.813 107 G HN 0.968 nan 8.290 nan 0.000 0.599 108 T N -1.436 113.005 114.554 -0.189 0.000 2.991 108 T HA 0.600 4.954 4.350 0.005 0.000 0.303 108 T C -0.394 174.319 174.700 0.021 0.000 1.015 108 T CA -0.649 61.411 62.100 -0.066 0.000 1.007 108 T CB 1.962 70.848 68.868 0.031 0.000 1.034 108 T HN 1.665 nan 8.240 nan 0.000 0.446 109 L N 4.251 125.480 121.223 0.010 0.000 2.331 109 L HA 0.699 5.042 4.340 0.005 0.000 0.278 109 L C -0.165 176.763 176.870 0.096 0.000 1.106 109 L CA -0.278 54.609 54.840 0.079 0.000 0.824 109 L CB 0.924 43.010 42.059 0.045 0.000 1.142 109 L HN 0.788 nan 8.230 nan 0.000 0.443 110 V N 1.726 121.743 119.914 0.172 0.000 2.531 110 V HA 0.735 4.858 4.120 0.005 0.000 0.301 110 V C -0.394 175.800 176.094 0.166 0.000 1.034 110 V CA -0.161 62.205 62.300 0.110 0.000 0.865 110 V CB 1.653 33.459 31.823 -0.028 0.000 0.995 110 V HN 0.811 nan 8.190 nan 0.000 0.424 111 T N 4.895 119.540 114.554 0.151 0.000 2.786 111 T HA 0.558 4.912 4.350 0.005 0.000 0.283 111 T C -0.318 174.465 174.700 0.138 0.000 0.992 111 T CA -0.383 61.830 62.100 0.189 0.000 0.954 111 T CB 1.478 70.531 68.868 0.309 0.000 0.934 111 T HN 0.746 nan 8.240 nan 0.000 0.440 112 V N 3.336 123.306 119.914 0.093 0.000 2.288 112 V HA 0.605 4.728 4.120 0.005 0.000 0.266 112 V C 0.313 176.396 176.094 -0.019 0.000 1.048 112 V CA -0.264 62.055 62.300 0.032 0.000 0.842 112 V CB 0.394 32.237 31.823 0.033 0.000 1.064 112 V HN 0.924 nan 8.190 nan 0.000 0.472 113 S N 3.067 118.715 115.700 -0.086 0.000 2.806 113 S HA 0.849 5.322 4.470 0.005 0.000 0.306 113 S C 0.982 175.403 174.600 -0.298 0.000 1.167 113 S CA 0.343 58.397 58.200 -0.243 0.000 0.847 113 S CB 2.007 64.928 63.200 -0.465 0.000 1.216 113 S HN 0.640 nan 8.310 nan 0.000 0.532 114 A N 1.134 123.736 122.820 -0.363 0.000 1.832 114 A HA 0.511 4.834 4.320 0.005 0.000 0.214 114 A C 0.636 178.017 177.584 -0.337 0.000 1.242 114 A CA 0.916 52.783 52.037 -0.283 0.000 0.603 114 A CB -0.263 18.609 19.000 -0.214 0.000 0.902 114 A HN 0.678 nan 8.150 nan 0.000 0.455 115 K N -2.320 117.819 120.400 -0.434 0.000 2.703 115 K HA 0.205 4.528 4.320 0.005 0.000 0.285 115 K C -1.429 175.110 176.600 -0.101 0.000 1.014 115 K CA -0.296 55.830 56.287 -0.267 0.000 0.858 115 K CB 0.979 33.414 32.500 -0.108 0.000 1.467 115 K HN 0.290 nan 8.250 nan 0.000 0.383 116 T N 2.173 116.802 114.554 0.125 0.000 2.891 116 T HA 0.081 4.434 4.350 0.005 0.000 0.296 116 T C -0.330 174.503 174.700 0.222 0.000 1.025 116 T CA 0.680 62.955 62.100 0.291 0.000 1.149 116 T CB 0.030 69.039 68.868 0.235 0.000 1.007 116 T HN 0.442 nan 8.240 nan 0.000 0.528 117 T N 5.555 120.295 114.554 0.310 0.000 3.193 117 T HA 0.404 4.757 4.350 0.005 0.000 0.332 117 T C -2.839 172.013 174.700 0.254 0.000 1.208 117 T CA -1.092 61.144 62.100 0.228 0.000 1.080 117 T CB 2.161 71.123 68.868 0.157 0.000 1.180 117 T HN 0.283 nan 8.240 nan 0.000 0.469 118 P HA 0.301 nan 4.420 nan 0.000 0.275 118 P C -2.663 174.657 177.300 0.033 0.000 1.227 118 P CA -1.561 61.645 63.100 0.177 0.000 0.781 118 P CB -0.287 31.506 31.700 0.154 0.000 0.906 119 P HA 0.080 nan 4.420 nan 0.000 0.271 119 P C -0.435 176.801 177.300 -0.108 0.000 1.218 119 P CA 0.042 63.097 63.100 -0.074 0.000 0.780 119 P CB 0.465 32.016 31.700 -0.248 0.000 0.901 120 S N 1.356 116.975 115.700 -0.135 0.000 2.423 120 S HA 0.286 4.759 4.470 0.005 0.000 0.317 120 S C 0.180 174.448 174.600 -0.553 0.000 1.065 120 S CA -0.579 57.426 58.200 -0.326 0.000 1.111 120 S CB 0.183 63.211 63.200 -0.288 0.000 0.968 120 S HN 0.170 nan 8.310 nan 0.000 0.474 121 V N 4.831 124.451 119.914 -0.490 0.000 2.607 121 V HA 0.418 4.541 4.120 0.005 0.000 0.289 121 V C -0.997 174.796 176.094 -0.502 0.000 1.053 121 V CA -0.344 61.723 62.300 -0.388 0.000 0.996 121 V CB 0.575 32.263 31.823 -0.226 0.000 0.995 121 V HN 0.714 nan 8.190 nan 0.000 0.476 122 Y N 4.616 124.924 120.300 0.012 0.000 2.406 122 Y HA 0.551 5.103 4.550 0.005 0.000 0.340 122 Y C -2.461 173.462 175.900 0.039 0.000 0.975 122 Y CA -3.087 55.029 58.100 0.026 0.000 1.056 122 Y CB 2.086 40.566 38.460 0.034 0.000 1.210 122 Y HN 0.439 nan 8.280 nan 0.000 0.448 123 P HA 0.432 nan 4.420 nan 0.000 0.288 123 P C -1.145 176.250 177.300 0.159 0.000 1.267 123 P CA -0.470 62.724 63.100 0.157 0.000 0.815 123 P CB 1.466 33.239 31.700 0.121 0.000 0.989 124 L N 1.978 123.306 121.223 0.174 0.000 2.319 124 L HA 0.753 5.096 4.340 0.005 0.000 0.281 124 L C 0.236 177.175 176.870 0.115 0.000 1.005 124 L CA -0.748 54.171 54.840 0.132 0.000 0.828 124 L CB 1.634 43.769 42.059 0.127 0.000 1.227 124 L HN 0.344 nan 8.230 nan 0.000 0.415 125 A N 4.650 127.519 122.820 0.082 0.000 2.340 125 A HA 0.928 5.251 4.320 0.005 0.000 0.331 125 A C -2.405 175.203 177.584 0.042 0.000 1.140 125 A CA -1.405 50.669 52.037 0.062 0.000 0.801 125 A CB 0.758 19.793 19.000 0.057 0.000 1.234 125 A HN 0.507 nan 8.150 nan 0.000 0.469 126 P HA 0.216 nan 4.420 nan 0.000 0.271 126 P C 0.274 177.584 177.300 0.017 0.000 1.218 126 P CA 0.148 63.260 63.100 0.020 0.000 0.780 126 P CB 0.728 32.437 31.700 0.015 0.000 0.901 127 G N 1.118 109.925 108.800 0.011 0.000 2.439 127 G HA2 0.167 4.131 3.960 0.005 0.000 0.298 127 G HA3 0.167 4.131 3.960 0.005 0.000 0.298 127 G C 0.503 175.407 174.900 0.007 0.000 1.044 127 G CA -0.183 44.922 45.100 0.008 0.000 1.168 127 G HN 0.661 nan 8.290 nan 0.000 0.433 128 S N 0.177 115.883 115.700 0.009 0.000 3.317 128 S HA -0.133 4.340 4.470 0.005 0.000 0.358 128 S C 1.262 175.866 174.600 0.006 0.000 0.945 128 S CA 0.295 58.499 58.200 0.008 0.000 1.279 128 S CB -1.363 61.841 63.200 0.006 0.000 0.905 128 S HN 1.678 nan 8.310 nan 0.000 0.507 129 A N 1.660 124.484 122.820 0.007 0.000 2.386 129 A HA 0.729 5.053 4.320 0.005 0.000 0.246 129 A C 0.841 178.427 177.584 0.005 0.000 1.089 129 A CA 0.339 52.379 52.037 0.006 0.000 0.790 129 A CB 0.292 19.297 19.000 0.008 0.000 1.042 129 A HN 1.553 nan 8.150 nan 0.000 0.497 130 A N -0.023 122.799 122.820 0.003 0.000 2.452 130 A HA 0.768 5.092 4.320 0.005 0.000 0.285 130 A C -0.455 177.130 177.584 0.001 0.000 1.209 130 A CA -0.285 51.753 52.037 0.002 0.000 0.940 130 A CB 0.820 19.821 19.000 0.001 0.000 1.440 130 A HN 1.188 nan 8.150 nan 0.000 0.480 131 Q N -0.162 119.638 119.800 0.000 0.000 2.961 131 Q HA 0.238 4.581 4.340 0.005 0.000 0.223 131 Q C -0.748 175.252 176.000 -0.001 0.000 0.859 131 Q CA -0.136 55.667 55.803 -0.001 0.000 0.771 131 Q CB 0.008 28.745 28.738 -0.001 0.000 1.389 131 Q HN 0.595 nan 8.270 nan 0.000 0.460 132 T N 0.718 115.271 114.554 -0.001 0.000 2.643 132 T HA -0.056 4.297 4.350 0.005 0.000 0.264 132 T C 1.147 175.846 174.700 -0.001 0.000 1.045 132 T CA 1.389 63.488 62.100 -0.001 0.000 1.155 132 T CB -0.023 68.844 68.868 -0.002 0.000 0.863 132 T HN 0.542 nan 8.240 nan 0.000 0.420 133 N N 0.587 119.286 118.700 -0.002 0.000 2.268 133 N HA 0.151 4.894 4.740 0.005 0.000 0.204 133 N C 0.006 175.514 175.510 -0.003 0.000 1.124 133 N CA 0.009 53.058 53.050 -0.002 0.000 0.838 133 N CB 0.282 38.769 38.487 -0.001 0.000 0.994 133 N HN 0.132 nan 8.380 nan 0.000 0.489 134 S N 0.513 116.211 115.700 -0.003 0.000 3.587 134 S HA -0.211 4.263 4.470 0.005 0.000 0.337 134 S C -0.301 174.296 174.600 -0.006 0.000 1.119 134 S CA 0.683 58.881 58.200 -0.003 0.000 0.976 134 S CB -0.705 62.493 63.200 -0.003 0.000 0.922 134 S HN 0.395 nan 8.310 nan 0.000 0.503 135 M N 0.852 120.448 119.600 -0.006 0.000 2.263 135 M HA 0.673 5.156 4.480 0.005 0.000 0.295 135 M C -0.830 175.464 176.300 -0.010 0.000 1.028 135 M CA -0.305 54.989 55.300 -0.010 0.000 0.921 135 M CB 2.102 34.697 32.600 -0.008 0.000 1.601 135 M HN 0.059 nan 8.290 nan 0.000 0.440 136 V N 3.705 123.609 119.914 -0.016 0.000 2.604 136 V HA 0.733 4.857 4.120 0.005 0.000 0.305 136 V C -0.912 175.164 176.094 -0.030 0.000 1.043 136 V CA -0.186 62.104 62.300 -0.016 0.000 0.888 136 V CB 2.403 34.220 31.823 -0.010 0.000 0.995 136 V HN 0.862 nan 8.190 nan 0.000 0.429 137 T N 8.273 122.815 114.554 -0.021 0.000 2.758 137 T HA 0.626 4.979 4.350 0.005 0.000 0.285 137 T C -0.364 174.321 174.700 -0.025 0.000 0.981 137 T CA -0.119 61.962 62.100 -0.031 0.000 0.965 137 T CB 0.639 69.505 68.868 -0.004 0.000 0.927 137 T HN 0.511 nan 8.240 nan 0.000 0.448 138 L N 1.959 123.137 121.223 -0.075 0.000 2.303 138 L HA 0.978 5.321 4.340 0.005 0.000 0.266 138 L C 0.716 177.574 176.870 -0.020 0.000 1.011 138 L CA -0.984 53.842 54.840 -0.023 0.000 0.818 138 L CB 1.952 44.013 42.059 0.003 0.000 1.326 138 L HN 0.779 nan 8.230 nan 0.000 0.435 139 G N -0.945 107.966 108.800 0.185 0.000 2.663 139 G HA2 0.578 4.541 3.960 0.005 0.000 0.299 139 G HA3 0.578 4.541 3.960 0.005 0.000 0.299 139 G C -2.249 172.956 174.900 0.509 0.000 1.372 139 G CA -0.331 44.997 45.100 0.380 0.000 0.781 139 G HN 0.592 nan 8.290 nan 0.000 0.491 140 c N -0.340 118.529 118.600 0.448 0.000 2.642 140 c HA 0.586 5.159 4.570 0.005 0.000 0.344 140 c C -0.825 173.382 174.090 0.195 0.000 1.110 140 c CA -0.619 55.858 56.329 0.246 0.000 1.298 140 c CB 0.594 43.137 42.510 0.055 0.000 1.827 140 c HN 0.791 nan 8.230 nan 0.000 0.467 141 L N 5.663 126.990 121.223 0.173 0.000 2.257 141 L HA 0.646 4.989 4.340 0.005 0.000 0.290 141 L C -0.461 176.474 176.870 0.109 0.000 1.044 141 L CA 0.265 55.214 54.840 0.182 0.000 0.810 141 L CB 1.098 43.311 42.059 0.258 0.000 1.193 141 L HN 0.490 nan 8.230 nan 0.000 0.425 142 V N 6.304 126.271 119.914 0.088 0.000 2.304 142 V HA 0.404 4.528 4.120 0.005 0.000 0.269 142 V C 0.295 176.474 176.094 0.141 0.000 1.036 142 V CA -0.550 61.752 62.300 0.003 0.000 0.840 142 V CB 0.595 32.362 31.823 -0.094 0.000 1.036 142 V HN 0.693 nan 8.190 nan 0.000 0.466 143 K N 2.777 123.239 120.400 0.104 0.000 2.221 143 K HA 0.599 4.922 4.320 0.005 0.000 0.243 143 K C 0.869 177.594 176.600 0.208 0.000 0.968 143 K CA -0.039 56.372 56.287 0.207 0.000 0.846 143 K CB 1.784 34.440 32.500 0.260 0.000 1.141 143 K HN 0.833 nan 8.250 nan 0.000 0.434 144 G N 2.975 111.894 108.800 0.198 0.000 2.395 144 G HA2 -0.272 3.691 3.960 0.005 0.000 0.300 144 G HA3 -0.272 3.691 3.960 0.005 0.000 0.300 144 G C -0.478 174.516 174.900 0.156 0.000 0.998 144 G CA 1.273 46.453 45.100 0.133 0.000 1.046 144 G HN 0.591 nan 8.290 nan 0.000 0.513 145 Y N -2.063 118.261 120.300 0.041 0.000 2.568 145 Y HA 0.885 5.439 4.550 0.007 0.000 0.327 145 Y C -0.380 175.642 175.900 0.202 0.000 1.163 145 Y CA -3.321 54.761 58.100 -0.029 0.000 1.219 145 Y CB 1.384 39.651 38.460 -0.321 0.000 1.308 145 Y HN 0.345 nan 8.280 nan 0.000 0.503 146 F N 2.342 122.372 119.950 0.134 0.000 2.669 146 F HA 0.504 5.035 4.527 0.006 0.000 0.315 146 F C -2.951 173.087 175.800 0.396 0.000 1.109 146 F CA -1.831 56.306 58.000 0.228 0.000 1.028 146 F CB 2.090 41.142 39.000 0.088 0.000 1.287 146 F HN 0.480 nan 8.300 nan 0.000 0.452 147 P HA 0.255 nan 4.420 nan 0.000 0.306 147 P C -0.852 176.382 177.300 -0.109 0.000 1.309 147 P CA -0.253 62.490 63.100 -0.595 0.000 0.759 147 P CB 1.191 32.650 31.700 -0.402 0.000 1.314 148 E N -0.068 119.933 120.200 -0.332 0.000 2.391 148 E HA 0.209 4.562 4.350 0.005 0.000 0.255 148 E C -1.699 174.876 176.600 -0.042 0.000 1.187 148 E CA -0.996 55.274 56.400 -0.216 0.000 0.941 148 E CB -0.239 29.138 29.700 -0.539 0.000 1.010 148 E HN 0.444 nan 8.360 nan 0.000 0.458 149 P HA 0.352 nan 4.420 nan 0.000 0.310 149 P C -0.893 176.439 177.300 0.053 0.000 1.309 149 P CA -0.494 62.612 63.100 0.011 0.000 0.769 149 P CB 0.926 32.610 31.700 -0.027 0.000 1.327 150 V N -1.419 118.464 119.914 -0.052 0.000 3.049 150 V HA 0.426 4.549 4.120 0.005 0.000 0.309 150 V C -0.572 175.455 176.094 -0.111 0.000 1.148 150 V CA -0.398 61.802 62.300 -0.166 0.000 0.990 150 V CB 2.383 33.907 31.823 -0.499 0.000 1.039 150 V HN 0.565 nan 8.190 nan 0.000 0.430 151 T N 2.805 117.290 114.554 -0.116 0.000 2.833 151 T HA 0.584 4.938 4.350 0.005 0.000 0.297 151 T C -0.624 174.004 174.700 -0.119 0.000 1.015 151 T CA -0.280 61.765 62.100 -0.091 0.000 0.963 151 T CB 1.204 70.030 68.868 -0.069 0.000 0.955 151 T HN 0.353 nan 8.240 nan 0.000 0.449 152 V N 4.301 124.151 119.914 -0.106 0.000 2.547 152 V HA 0.817 4.940 4.120 0.005 0.000 0.299 152 V C 0.396 176.408 176.094 -0.136 0.000 1.040 152 V CA -0.674 61.529 62.300 -0.162 0.000 0.913 152 V CB 1.871 33.610 31.823 -0.141 0.000 0.992 152 V HN 1.077 nan 8.190 nan 0.000 0.449 153 T N -0.111 114.293 114.554 -0.249 0.000 2.841 153 T HA 0.692 5.045 4.350 0.005 0.000 0.296 153 T C -1.647 172.814 174.700 -0.397 0.000 1.166 153 T CA -0.773 61.234 62.100 -0.154 0.000 1.007 153 T CB 1.744 70.574 68.868 -0.064 0.000 1.253 153 T HN 0.475 nan 8.240 nan 0.000 0.511 154 W N 0.923 122.212 121.300 -0.019 0.000 2.619 154 W HA 0.523 5.182 4.660 -0.000 0.000 0.327 154 W C -0.156 176.355 176.519 -0.012 0.000 1.027 154 W CA -0.492 56.846 57.345 -0.012 0.000 1.233 154 W CB 1.029 30.482 29.460 -0.011 0.000 1.370 154 W HN 0.825 nan 8.180 nan 0.000 0.453 155 N N 1.488 120.279 118.700 0.151 0.000 2.696 155 N HA -0.247 4.496 4.740 0.005 0.000 0.249 155 N C 0.153 175.698 175.510 0.059 0.000 1.090 155 N CA 1.717 54.824 53.050 0.094 0.000 0.716 155 N CB -1.801 36.758 38.487 0.119 0.000 1.020 155 N HN 0.544 nan 8.380 nan 0.000 0.548 156 S N -3.219 112.499 115.700 0.031 0.000 3.231 156 S HA -0.020 4.454 4.470 0.005 0.000 0.334 156 S C 1.595 176.210 174.600 0.024 0.000 0.910 156 S CA 1.453 59.658 58.200 0.009 0.000 1.342 156 S CB -1.621 61.573 63.200 -0.010 0.000 0.950 156 S HN 1.773 nan 8.310 nan 0.000 0.526 157 G N 1.043 109.869 108.800 0.044 0.000 2.363 157 G HA2 -0.385 3.579 3.960 0.005 0.000 0.238 157 G HA3 -0.385 3.579 3.960 0.005 0.000 0.238 157 G C 1.205 176.130 174.900 0.043 0.000 1.062 157 G CA 0.679 45.802 45.100 0.039 0.000 0.629 157 G HN 1.191 nan 8.290 nan 0.000 0.514 158 S N 0.081 115.809 115.700 0.046 0.000 2.372 158 S HA -0.011 4.462 4.470 0.005 0.000 0.227 158 S C 1.183 175.809 174.600 0.043 0.000 1.044 158 S CA 1.267 59.491 58.200 0.040 0.000 1.050 158 S CB -0.176 63.049 63.200 0.042 0.000 0.901 158 S HN 0.505 nan 8.310 nan 0.000 0.447 159 L N 1.674 122.943 121.223 0.077 0.000 2.255 159 L HA 0.270 4.614 4.340 0.005 0.000 0.289 159 L C 0.785 177.687 176.870 0.054 0.000 1.046 159 L CA -0.409 54.465 54.840 0.057 0.000 0.816 159 L CB 1.346 43.454 42.059 0.081 0.000 1.197 159 L HN 0.247 nan 8.230 nan 0.000 0.427 160 S N -0.759 114.941 115.700 0.000 0.000 2.830 160 S HA 0.089 4.562 4.470 0.005 0.000 0.249 160 S C 0.630 175.189 174.600 -0.069 0.000 1.084 160 S CA -0.250 57.941 58.200 -0.015 0.000 0.852 160 S CB 0.311 63.506 63.200 -0.009 0.000 0.802 160 S HN 0.522 nan 8.310 nan 0.000 0.481 161 S N 1.208 116.864 115.700 -0.074 0.000 2.545 161 S HA 0.621 5.094 4.470 0.005 0.000 0.275 161 S C 1.121 175.635 174.600 -0.143 0.000 1.299 161 S CA 0.015 58.156 58.200 -0.099 0.000 1.048 161 S CB 0.661 63.822 63.200 -0.066 0.000 0.938 161 S HN 1.586 nan 8.310 nan 0.000 0.496 162 G N 0.881 109.565 108.800 -0.194 0.000 2.157 162 G HA2 -0.215 3.748 3.960 0.005 0.000 0.248 162 G HA3 -0.215 3.748 3.960 0.005 0.000 0.248 162 G C -0.089 174.589 174.900 -0.370 0.000 0.979 162 G CA -0.072 44.893 45.100 -0.226 0.000 0.650 162 G HN 0.986 nan 8.290 nan 0.000 0.529 163 V N 2.382 122.046 119.914 -0.417 0.000 2.439 163 V HA 0.557 4.680 4.120 0.005 0.000 0.282 163 V C -0.021 175.721 176.094 -0.586 0.000 1.039 163 V CA -0.721 61.344 62.300 -0.390 0.000 0.913 163 V CB 1.485 33.200 31.823 -0.180 0.000 0.983 163 V HN 0.345 nan 8.190 nan 0.000 0.460 164 H N 2.462 121.452 119.070 -0.134 0.000 2.887 164 H HA 0.360 4.920 4.556 0.007 0.000 0.300 164 H C -0.395 174.690 175.328 -0.406 0.000 1.038 164 H CA -0.371 55.498 56.048 -0.297 0.000 1.352 164 H CB 1.666 31.256 29.762 -0.287 0.000 1.473 164 H HN 0.520 nan 8.280 nan 0.000 0.503 165 T N 4.639 119.028 114.554 -0.276 0.000 2.767 165 T HA 0.313 4.667 4.350 0.005 0.000 0.284 165 T C 0.243 174.731 174.700 -0.354 0.000 0.973 165 T CA -0.455 61.550 62.100 -0.159 0.000 0.996 165 T CB 0.226 69.098 68.868 0.007 0.000 0.927 165 T HN 0.165 nan 8.240 nan 0.000 0.456 166 F N 4.367 124.390 119.950 0.120 0.000 2.385 166 F HA 0.399 4.929 4.527 0.005 0.000 0.336 166 F C -1.494 174.357 175.800 0.086 0.000 1.100 166 F CA -2.570 55.487 58.000 0.096 0.000 1.116 166 F CB 0.105 39.159 39.000 0.091 0.000 1.166 166 F HN 0.345 nan 8.300 nan 0.000 0.511 167 P HA 0.042 nan 4.420 nan 0.000 0.269 167 P C -0.491 176.911 177.300 0.171 0.000 1.205 167 P CA -0.269 62.918 63.100 0.146 0.000 0.780 167 P CB 0.348 32.121 31.700 0.121 0.000 0.858 168 A N 1.503 124.400 122.820 0.130 0.000 2.310 168 A HA 0.468 4.792 4.320 0.005 0.000 0.260 168 A C -0.363 177.334 177.584 0.188 0.000 1.112 168 A CA -0.199 51.936 52.037 0.165 0.000 0.804 168 A CB 0.272 19.309 19.000 0.061 0.000 1.081 168 A HN 0.373 nan 8.150 nan 0.000 0.499 169 V N 0.660 120.711 119.914 0.229 0.000 2.655 169 V HA 0.291 4.414 4.120 0.005 0.000 0.301 169 V C -0.775 175.416 176.094 0.161 0.000 1.082 169 V CA -0.276 62.132 62.300 0.179 0.000 0.899 169 V CB 1.578 33.476 31.823 0.124 0.000 1.014 169 V HN 0.760 nan 8.190 nan 0.000 0.429 170 L N 4.109 125.383 121.223 0.084 0.000 2.264 170 L HA 0.537 4.880 4.340 0.005 0.000 0.289 170 L C 0.757 177.583 176.870 -0.073 0.000 1.044 170 L CA 0.237 54.998 54.840 -0.132 0.000 0.807 170 L CB 1.532 43.446 42.059 -0.241 0.000 1.192 170 L HN 0.828 nan 8.230 nan 0.000 0.425 171 E N 1.473 121.627 120.200 -0.076 0.000 2.941 171 E HA 0.033 4.386 4.350 0.005 0.000 0.180 171 E C 0.032 176.600 176.600 -0.054 0.000 1.130 171 E CA 0.068 56.444 56.400 -0.040 0.000 1.243 171 E CB 1.047 30.739 29.700 -0.014 0.000 1.582 171 E HN 0.439 nan 8.360 nan 0.000 0.499 172 S N 1.398 117.064 115.700 -0.058 0.000 2.497 172 S HA 0.167 4.640 4.470 0.005 0.000 0.176 172 S C -0.906 173.638 174.600 -0.094 0.000 1.445 172 S CA -0.157 58.006 58.200 -0.062 0.000 1.092 172 S CB -0.376 62.800 63.200 -0.039 0.000 1.216 172 S HN 0.284 nan 8.310 nan 0.000 0.486 173 D N 1.077 121.399 120.400 -0.131 0.000 3.012 173 D HA -0.159 4.484 4.640 0.005 0.000 0.222 173 D C -0.529 175.648 176.300 -0.205 0.000 1.167 173 D CA 1.167 55.046 54.000 -0.202 0.000 0.854 173 D CB -1.311 39.354 40.800 -0.224 0.000 1.107 173 D HN 0.529 nan 8.370 nan 0.000 0.421 174 L N -0.500 120.625 121.223 -0.163 0.000 2.472 174 L HA 0.378 4.722 4.340 0.005 0.000 0.260 174 L C -0.111 176.611 176.870 -0.247 0.000 0.963 174 L CA -1.092 53.680 54.840 -0.114 0.000 0.829 174 L CB 1.462 43.499 42.059 -0.036 0.000 1.348 174 L HN -0.237 nan 8.230 nan 0.000 0.408 175 Y N 0.347 120.492 120.300 -0.259 0.000 2.299 175 Y HA 0.434 4.988 4.550 0.006 0.000 0.335 175 Y C 0.608 176.335 175.900 -0.288 0.000 1.287 175 Y CA -0.041 57.793 58.100 -0.443 0.000 1.424 175 Y CB 1.181 39.050 38.460 -0.985 0.000 1.326 175 Y HN 0.349 nan 8.280 nan 0.000 0.567 176 T N 3.116 117.749 114.554 0.131 0.000 3.031 176 T HA 0.451 4.804 4.350 0.005 0.000 0.305 176 T C -1.301 173.574 174.700 0.292 0.000 0.985 176 T CA -0.582 61.656 62.100 0.230 0.000 1.008 176 T CB 0.576 69.532 68.868 0.147 0.000 1.005 176 T HN 0.500 nan 8.240 nan 0.000 0.444 177 L N 2.225 123.669 121.223 0.368 0.000 2.286 177 L HA 0.941 5.285 4.340 0.005 0.000 0.265 177 L C -0.531 176.475 176.870 0.227 0.000 1.012 177 L CA -0.362 54.648 54.840 0.285 0.000 0.818 177 L CB 2.167 44.392 42.059 0.276 0.000 1.337 177 L HN 0.600 nan 8.230 nan 0.000 0.438 178 S N 0.569 116.422 115.700 0.255 0.000 2.540 178 S HA 0.708 5.181 4.470 0.005 0.000 0.275 178 S C -1.493 173.360 174.600 0.421 0.000 1.123 178 S CA -0.413 57.953 58.200 0.277 0.000 0.907 178 S CB 1.747 65.066 63.200 0.197 0.000 1.081 178 S HN 0.711 nan 8.310 nan 0.000 0.476 179 S N 1.529 117.475 115.700 0.411 0.000 2.588 179 S HA 0.896 5.370 4.470 0.005 0.000 0.275 179 S C -1.064 173.892 174.600 0.593 0.000 1.130 179 S CA -0.188 58.319 58.200 0.511 0.000 0.855 179 S CB 1.548 65.022 63.200 0.457 0.000 1.116 179 S HN 1.118 nan 8.310 nan 0.000 0.472 180 S N 1.194 117.173 115.700 0.466 0.000 2.671 180 S HA 0.877 5.350 4.470 0.005 0.000 0.277 180 S C -1.540 172.840 174.600 -0.368 0.000 1.165 180 S CA -0.667 57.614 58.200 0.135 0.000 0.822 180 S CB 1.363 64.705 63.200 0.236 0.000 1.150 180 S HN 1.169 nan 8.310 nan 0.000 0.479 181 V N 0.698 120.247 119.914 -0.610 0.000 2.932 181 V HA 0.733 4.856 4.120 0.005 0.000 0.307 181 V C -1.313 174.585 176.094 -0.326 0.000 1.147 181 V CA -0.118 61.778 62.300 -0.673 0.000 0.951 181 V CB 2.383 33.423 31.823 -1.305 0.000 1.031 181 V HN 1.176 nan 8.190 nan 0.000 0.426 182 T N 5.164 119.592 114.554 -0.210 0.000 2.792 182 T HA 0.729 5.083 4.350 0.005 0.000 0.280 182 T C -0.734 173.902 174.700 -0.107 0.000 0.990 182 T CA -0.375 61.662 62.100 -0.106 0.000 0.960 182 T CB 1.383 70.234 68.868 -0.029 0.000 0.939 182 T HN 1.071 nan 8.240 nan 0.000 0.439 183 V N 1.425 121.291 119.914 -0.081 0.000 3.007 183 V HA 0.796 4.919 4.120 0.005 0.000 0.311 183 V C -3.064 173.009 176.094 -0.035 0.000 1.120 183 V CA -3.318 58.945 62.300 -0.061 0.000 0.980 183 V CB 1.777 33.563 31.823 -0.061 0.000 1.033 183 V HN 0.487 nan 8.190 nan 0.000 0.429 184 P HA 0.151 nan 4.420 nan 0.000 0.268 184 P C 0.920 178.213 177.300 -0.011 0.000 1.208 184 P CA 0.342 63.433 63.100 -0.015 0.000 0.777 184 P CB 0.603 32.295 31.700 -0.012 0.000 0.875 185 S N -0.541 115.155 115.700 -0.007 0.000 2.595 185 S HA -0.098 4.376 4.470 0.005 0.000 0.235 185 S C 1.781 176.381 174.600 -0.001 0.000 0.974 185 S CA 0.867 59.065 58.200 -0.003 0.000 0.942 185 S CB -0.874 62.325 63.200 -0.001 0.000 0.766 185 S HN 0.523 nan 8.310 nan 0.000 0.536 186 S N 3.349 119.048 115.700 -0.002 0.000 2.326 186 S HA 0.091 4.564 4.470 0.005 0.000 0.211 186 S C -0.814 173.787 174.600 0.002 0.000 1.031 186 S CA 0.680 58.880 58.200 0.000 0.000 0.985 186 S CB -1.446 61.754 63.200 -0.001 0.000 0.961 186 S HN 0.372 nan 8.310 nan 0.000 0.436 187 P HA -0.067 nan 4.420 nan 0.000 0.216 187 P C 0.555 177.860 177.300 0.010 0.000 1.157 187 P CA 1.218 64.321 63.100 0.005 0.000 0.880 187 P CB 0.043 31.743 31.700 -0.000 0.000 0.791 188 R N -1.246 119.259 120.500 0.008 0.000 2.589 188 R HA 0.268 4.611 4.340 0.005 0.000 0.293 188 R C -2.044 174.264 176.300 0.014 0.000 0.963 188 R CA -2.347 53.762 56.100 0.016 0.000 0.905 188 R CB 0.544 30.855 30.300 0.019 0.000 1.144 188 R HN -0.067 nan 8.270 nan 0.000 0.459 189 P HA 0.108 nan 4.420 nan 0.000 0.236 189 P C 0.781 178.093 177.300 0.020 0.000 1.177 189 P CA 0.394 63.507 63.100 0.022 0.000 0.773 189 P CB 0.470 32.183 31.700 0.022 0.000 0.878 190 S N -0.201 115.508 115.700 0.016 0.000 2.378 190 S HA -0.206 4.267 4.470 0.005 0.000 0.229 190 S C 1.001 175.612 174.600 0.017 0.000 1.052 190 S CA 1.350 59.558 58.200 0.015 0.000 1.084 190 S CB -0.573 62.633 63.200 0.011 0.000 0.950 190 S HN 0.342 nan 8.310 nan 0.000 0.440 191 E N 0.527 120.738 120.200 0.019 0.000 2.212 191 E HA 0.328 4.681 4.350 0.005 0.000 0.270 191 E C -0.826 175.794 176.600 0.033 0.000 0.956 191 E CA -0.480 55.934 56.400 0.024 0.000 0.825 191 E CB 1.174 30.887 29.700 0.022 0.000 1.167 191 E HN 0.173 nan 8.360 nan 0.000 0.400 192 T N 0.813 115.390 114.554 0.038 0.000 2.882 192 T HA 0.364 4.717 4.350 0.005 0.000 0.287 192 T C -0.400 174.343 174.700 0.072 0.000 1.014 192 T CA -0.664 61.467 62.100 0.051 0.000 1.049 192 T CB 1.124 70.019 68.868 0.045 0.000 1.001 192 T HN 0.178 nan 8.240 nan 0.000 0.525 193 V N 1.688 121.663 119.914 0.101 0.000 2.686 193 V HA 0.551 4.674 4.120 0.005 0.000 0.306 193 V C -0.300 175.906 176.094 0.186 0.000 1.065 193 V CA -0.719 61.683 62.300 0.170 0.000 0.894 193 V CB 2.379 34.314 31.823 0.187 0.000 1.004 193 V HN 1.073 nan 8.190 nan 0.000 0.424 194 T N 3.219 117.886 114.554 0.189 0.000 2.881 194 T HA 0.406 4.759 4.350 0.005 0.000 0.290 194 T C -0.445 174.195 174.700 -0.100 0.000 1.000 194 T CA -0.428 61.706 62.100 0.057 0.000 0.978 194 T CB 1.238 70.112 68.868 0.010 0.000 0.997 194 T HN 0.967 nan 8.240 nan 0.000 0.443 195 c N 3.051 121.432 118.600 -0.365 0.000 2.303 195 c HA 0.731 5.304 4.570 0.005 0.000 0.326 195 c C -0.151 173.660 174.090 -0.466 0.000 1.285 195 c CA -1.212 54.582 56.329 -0.892 0.000 1.675 195 c CB -1.190 40.475 42.510 -1.408 0.000 2.289 195 c HN 0.879 nan 8.230 nan 0.000 0.512 196 N N 2.219 120.654 118.700 -0.441 0.000 2.437 196 N HA 0.576 5.320 4.740 0.005 0.000 0.259 196 N C -0.875 174.473 175.510 -0.270 0.000 0.983 196 N CA -0.399 52.492 53.050 -0.264 0.000 0.937 196 N CB 1.907 40.288 38.487 -0.176 0.000 1.122 196 N HN 0.735 nan 8.380 nan 0.000 0.499 197 V N 1.294 121.077 119.914 -0.217 0.000 2.680 197 V HA 0.880 5.003 4.120 0.005 0.000 0.309 197 V C -1.167 174.843 176.094 -0.140 0.000 1.052 197 V CA -0.582 61.599 62.300 -0.197 0.000 0.908 197 V CB 1.519 33.208 31.823 -0.222 0.000 1.001 197 V HN 0.772 nan 8.190 nan 0.000 0.431 198 A N 4.512 127.258 122.820 -0.122 0.000 2.375 198 A HA 0.547 4.871 4.320 0.005 0.000 0.295 198 A C -0.964 176.598 177.584 -0.038 0.000 1.066 198 A CA -0.495 51.498 52.037 -0.073 0.000 0.722 198 A CB 0.860 19.821 19.000 -0.065 0.000 1.206 198 A HN 1.049 nan 8.150 nan 0.000 0.435 199 H N 5.429 124.423 119.070 -0.127 0.000 2.724 199 H HA 0.245 4.804 4.556 0.005 0.000 0.278 199 H C -1.870 173.425 175.328 -0.056 0.000 1.159 199 H CA -2.177 53.806 56.048 -0.108 0.000 1.254 199 H CB 1.159 30.868 29.762 -0.087 0.000 1.412 199 H HN 0.406 nan 8.280 nan 0.000 0.488 200 P HA -0.242 nan 4.420 nan 0.000 0.210 200 P C 1.486 178.648 177.300 -0.231 0.000 1.185 200 P CA 2.010 65.021 63.100 -0.148 0.000 0.924 200 P CB -0.006 31.637 31.700 -0.094 0.000 0.786 201 A N 0.341 122.962 122.820 -0.333 0.000 1.909 201 A HA -0.311 4.012 4.320 0.005 0.000 0.221 201 A C 2.451 179.869 177.584 -0.277 0.000 1.223 201 A CA 3.729 55.584 52.037 -0.304 0.000 0.658 201 A CB -1.908 16.887 19.000 -0.342 0.000 0.831 201 A HN 0.440 nan 8.150 nan 0.000 0.462 202 S N -2.559 112.872 115.700 -0.448 0.000 2.527 202 S HA 0.198 4.672 4.470 0.005 0.000 0.222 202 S C 0.812 175.365 174.600 -0.077 0.000 0.985 202 S CA 1.086 59.191 58.200 -0.157 0.000 0.921 202 S CB -0.358 62.867 63.200 0.042 0.000 0.772 202 S HN 1.275 nan 8.310 nan 0.000 0.529 203 S N 0.925 116.561 115.700 -0.107 0.000 3.797 203 S HA -0.122 4.351 4.470 0.005 0.000 0.374 203 S C -0.152 174.434 174.600 -0.023 0.000 0.970 203 S CA 0.725 58.891 58.200 -0.056 0.000 1.177 203 S CB -1.915 61.259 63.200 -0.044 0.000 0.891 203 S HN 0.790 nan 8.310 nan 0.000 0.491 204 T N 2.294 116.845 114.554 -0.006 0.000 2.794 204 T HA 0.569 4.922 4.350 0.005 0.000 0.280 204 T C -0.204 174.490 174.700 -0.010 0.000 0.987 204 T CA -0.384 61.727 62.100 0.017 0.000 0.993 204 T CB 1.428 70.344 68.868 0.080 0.000 0.939 204 T HN 0.338 nan 8.240 nan 0.000 0.449 205 K N 2.469 122.855 120.400 -0.024 0.000 2.507 205 K HA 0.706 5.029 4.320 0.005 0.000 0.251 205 K C -1.583 174.986 176.600 -0.052 0.000 0.943 205 K CA -0.576 55.684 56.287 -0.044 0.000 0.794 205 K CB 1.525 34.000 32.500 -0.041 0.000 1.188 205 K HN 0.364 nan 8.250 nan 0.000 0.428 206 V N 1.886 121.755 119.914 -0.075 0.000 3.049 206 V HA 0.524 4.647 4.120 0.005 0.000 0.309 206 V C -1.317 174.715 176.094 -0.104 0.000 1.148 206 V CA -1.021 61.229 62.300 -0.084 0.000 0.990 206 V CB 2.406 34.172 31.823 -0.095 0.000 1.039 206 V HN 0.755 nan 8.190 nan 0.000 0.430 207 D N 2.217 122.562 120.400 -0.092 0.000 2.896 207 D HA 0.480 5.123 4.640 0.005 0.000 0.241 207 D C -1.098 175.151 176.300 -0.084 0.000 1.188 207 D CA -0.583 53.358 54.000 -0.100 0.000 0.879 207 D CB 2.674 43.430 40.800 -0.073 0.000 1.553 207 D HN 0.301 nan 8.370 nan 0.000 0.515 208 K N 1.772 122.112 120.400 -0.101 0.000 2.426 208 K HA 0.337 4.661 4.320 0.005 0.000 0.254 208 K C -0.393 176.189 176.600 -0.030 0.000 0.936 208 K CA -0.636 55.616 56.287 -0.058 0.000 0.801 208 K CB 2.858 35.326 32.500 -0.053 0.000 1.139 208 K HN 0.218 nan 8.250 nan 0.000 0.424 209 K N 2.729 123.133 120.400 0.007 0.000 2.201 209 K HA 0.359 4.682 4.320 0.005 0.000 0.278 209 K C -0.050 176.590 176.600 0.067 0.000 1.027 209 K CA -0.720 55.590 56.287 0.038 0.000 0.909 209 K CB 0.779 33.300 32.500 0.034 0.000 1.062 209 K HN 0.307 nan 8.250 nan 0.000 0.465 210 I N 3.820 124.452 120.570 0.105 0.000 2.291 210 I HA 0.058 4.231 4.170 0.005 0.000 0.290 210 I C -0.083 176.086 176.117 0.087 0.000 1.050 210 I CA -0.543 60.828 61.300 0.118 0.000 1.245 210 I CB 0.954 39.063 38.000 0.182 0.000 1.405 210 I HN 0.276 nan 8.210 nan 0.000 0.478 211 V N 4.247 124.202 119.914 0.069 0.000 2.769 211 V HA 0.744 4.867 4.120 0.005 0.000 0.312 211 V C -2.381 173.741 176.094 0.048 0.000 1.058 211 V CA -2.393 59.938 62.300 0.052 0.000 0.952 211 V CB 0.997 32.845 31.823 0.043 0.000 1.019 211 V HN 0.464 nan 8.190 nan 0.000 0.445 212 P HA 0.151 nan 4.420 nan 0.000 0.266 212 P C -0.161 177.158 177.300 0.030 0.000 1.186 212 P CA 0.134 63.254 63.100 0.032 0.000 0.767 212 P CB 0.333 32.049 31.700 0.026 0.000 0.820 213 R N 0.000 120.516 120.500 0.027 0.000 2.786 213 R HA 0.000 4.343 4.340 0.005 0.000 0.208 213 R CA 0.000 56.114 56.100 0.023 0.000 0.921 213 R CB 0.000 30.313 30.300 0.021 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535