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 2vhj_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIHLYDAKSF AKLRAAQYAA FHTDAPGSWF DHTSGVLESV EDGTPVLAIG DATA SEQUENCE VESGDAIVFD KNAQRIVAYK EKSVKAEDGS VSVVQVENGF MKQGHRGWLV DATA SEQUENCE DLTGELVGCS PVVAEFGGHR YASGMVIVTG KGNSGKTPLV HALGEALGGK DATA SEQUENCE DKYATVRFGE PLSGYNTDFN VFVDDIARAM LQHRVIVIDS LKNVIXXXXX DATA SEQUENCE XXXXXXISRG AFDLLSDIGA MAASRGCVVI ASLNPTSNDD KIVELVKEAS DATA SEQUENCE RANSTSLVIS TDVDGEWQVL TRTGEGLQRL THTLQTSYGE HSVLTIHTSK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.193 176.300 -0.179 0.000 1.140 1 M CA 0.000 55.236 55.300 -0.108 0.000 0.988 1 M CB 0.000 32.499 32.600 -0.168 0.000 1.302 2 I N -0.577 119.852 120.570 -0.236 0.000 2.577 2 I HA 0.626 4.796 4.170 0.001 0.000 0.300 2 I C -1.070 174.766 176.117 -0.469 0.000 0.990 2 I CA -0.392 60.787 61.300 -0.202 0.000 1.283 2 I CB 1.162 39.104 38.000 -0.096 0.000 1.411 2 I HN 0.563 nan 8.210 nan 0.000 0.515 3 H N 5.345 124.358 119.070 -0.096 0.000 2.717 3 H HA 0.540 5.097 4.556 0.001 0.000 0.366 3 H C -0.999 174.035 175.328 -0.489 0.000 1.132 3 H CA -0.613 55.272 56.048 -0.272 0.000 1.180 3 H CB 2.448 32.053 29.762 -0.262 0.000 1.678 3 H HN 0.518 nan 8.280 nan 0.000 0.537 4 L N 3.101 124.077 121.223 -0.412 0.000 2.322 4 L HA 0.419 4.759 4.340 0.001 0.000 0.279 4 L C -0.962 175.579 176.870 -0.548 0.000 1.036 4 L CA -0.751 53.877 54.840 -0.352 0.000 0.807 4 L CB 0.660 42.631 42.059 -0.147 0.000 1.226 4 L HN 0.437 nan 8.230 nan 0.000 0.433 5 Y N -0.124 120.234 120.300 0.097 0.000 2.553 5 Y HA 0.439 4.990 4.550 0.001 0.000 0.347 5 Y C -0.341 175.601 175.900 0.070 0.000 1.019 5 Y CA -1.412 56.754 58.100 0.111 0.000 1.032 5 Y CB 1.712 40.282 38.460 0.184 0.000 1.284 5 Y HN 0.630 nan 8.280 nan 0.000 0.466 6 D N -0.149 120.399 120.400 0.247 0.000 2.621 6 D HA 0.587 5.227 4.640 0.001 0.000 0.255 6 D C 0.884 177.288 176.300 0.173 0.000 1.122 6 D CA -0.498 53.594 54.000 0.153 0.000 1.096 6 D CB 0.667 41.525 40.800 0.097 0.000 1.282 6 D HN 0.556 nan 8.370 nan 0.000 0.619 7 A N -0.087 122.799 122.820 0.109 0.000 1.917 7 A HA -0.240 4.081 4.320 0.001 0.000 0.219 7 A C 1.875 179.548 177.584 0.149 0.000 1.182 7 A CA 1.831 53.938 52.037 0.118 0.000 0.633 7 A CB -0.814 18.226 19.000 0.066 0.000 0.819 7 A HN 0.564 nan 8.150 nan 0.000 0.448 8 K N 0.003 120.470 120.400 0.112 0.000 2.025 8 K HA -0.114 4.206 4.320 0.001 0.000 0.207 8 K C 2.461 179.123 176.600 0.103 0.000 1.049 8 K CA 1.672 58.011 56.287 0.088 0.000 0.933 8 K CB -0.251 32.287 32.500 0.064 0.000 0.714 8 K HN 0.661 nan 8.250 nan 0.000 0.438 9 S N 0.542 116.333 115.700 0.152 0.000 2.428 9 S HA -0.125 4.346 4.470 0.001 0.000 0.230 9 S C 1.893 176.608 174.600 0.191 0.000 1.014 9 S CA 0.493 58.803 58.200 0.184 0.000 0.957 9 S CB -0.443 62.902 63.200 0.242 0.000 0.784 9 S HN 0.295 nan 8.310 nan 0.000 0.499 10 F N 2.987 122.959 119.950 0.035 0.000 2.146 10 F HA 0.163 4.690 4.527 0.000 0.000 0.298 10 F C 2.526 178.247 175.800 -0.131 0.000 1.096 10 F CA 0.804 58.700 58.000 -0.174 0.000 1.275 10 F CB -0.894 38.006 39.000 -0.167 0.000 1.008 10 F HN 0.281 nan 8.300 nan 0.000 0.480 11 A N 0.309 123.103 122.820 -0.042 0.000 1.940 11 A HA -0.232 4.088 4.320 0.001 0.000 0.219 11 A C 2.253 179.730 177.584 -0.178 0.000 1.176 11 A CA 1.980 53.940 52.037 -0.128 0.000 0.631 11 A CB -0.709 18.284 19.000 -0.011 0.000 0.814 11 A HN 0.475 nan 8.150 nan 0.000 0.446 12 K N -1.004 119.330 120.400 -0.109 0.000 2.057 12 K HA -0.091 4.230 4.320 0.001 0.000 0.206 12 K C 1.946 178.461 176.600 -0.140 0.000 1.050 12 K CA 1.322 57.556 56.287 -0.088 0.000 0.935 12 K CB -0.362 32.125 32.500 -0.022 0.000 0.715 12 K HN 0.415 nan 8.250 nan 0.000 0.439 13 L N 1.468 122.563 121.223 -0.213 0.000 2.012 13 L HA -0.180 4.160 4.340 0.001 0.000 0.210 13 L C 2.127 178.803 176.870 -0.324 0.000 1.073 13 L CA 1.706 56.384 54.840 -0.270 0.000 0.748 13 L CB -0.225 41.597 42.059 -0.396 0.000 0.891 13 L HN 0.034 nan 8.230 nan 0.000 0.431 14 R N -0.154 120.057 120.500 -0.481 0.000 2.096 14 R HA -0.033 4.308 4.340 0.001 0.000 0.235 14 R C 2.194 178.398 176.300 -0.160 0.000 1.127 14 R CA 1.239 57.116 56.100 -0.371 0.000 0.968 14 R CB -1.038 28.966 30.300 -0.493 0.000 0.861 14 R HN 0.574 nan 8.270 nan 0.000 0.440 15 A N 1.065 123.793 122.820 -0.154 0.000 1.902 15 A HA -0.073 4.247 4.320 0.001 0.000 0.217 15 A C 2.377 179.960 177.584 -0.001 0.000 1.181 15 A CA 1.781 53.774 52.037 -0.072 0.000 0.623 15 A CB -0.515 18.434 19.000 -0.086 0.000 0.818 15 A HN 0.338 nan 8.150 nan 0.000 0.443 16 A N -0.720 122.070 122.820 -0.050 0.000 1.898 16 A HA -0.183 4.138 4.320 0.001 0.000 0.216 16 A C 2.123 179.680 177.584 -0.045 0.000 1.181 16 A CA 1.642 53.652 52.037 -0.045 0.000 0.620 16 A CB -0.558 18.397 19.000 -0.075 0.000 0.819 16 A HN 0.645 nan 8.150 nan 0.000 0.442 17 Q N -1.969 117.793 119.800 -0.063 0.000 2.050 17 Q HA -0.198 4.143 4.340 0.001 0.000 0.202 17 Q C 2.010 178.039 176.000 0.048 0.000 0.980 17 Q CA 1.814 57.583 55.803 -0.056 0.000 0.840 17 Q CB -0.395 28.291 28.738 -0.086 0.000 0.898 17 Q HN 0.808 nan 8.270 nan 0.000 0.424 18 Y N 0.938 121.234 120.300 -0.006 0.000 2.128 18 Y HA -0.307 4.243 4.550 0.000 0.000 0.284 18 Y C 2.274 178.286 175.900 0.187 0.000 1.154 18 Y CA 1.582 59.758 58.100 0.127 0.000 1.149 18 Y CB -0.327 38.163 38.460 0.051 0.000 0.976 18 Y HN 0.121 nan 8.280 nan 0.000 0.505 19 A N 0.207 123.173 122.820 0.243 0.000 1.933 19 A HA -0.143 4.178 4.320 0.001 0.000 0.218 19 A C 2.372 179.975 177.584 0.032 0.000 1.175 19 A CA 1.715 53.835 52.037 0.139 0.000 0.628 19 A CB -1.454 17.600 19.000 0.090 0.000 0.814 19 A HN 0.598 nan 8.150 nan 0.000 0.444 20 A N -1.692 121.119 122.820 -0.014 0.000 2.024 20 A HA -0.021 4.299 4.320 0.001 0.000 0.220 20 A C 1.967 179.517 177.584 -0.057 0.000 1.164 20 A CA 1.674 53.660 52.037 -0.086 0.000 0.643 20 A CB -0.516 18.368 19.000 -0.194 0.000 0.806 20 A HN 0.710 nan 8.150 nan 0.000 0.451 21 F N -1.372 118.458 119.950 -0.200 0.000 2.343 21 F HA 0.108 4.636 4.527 0.000 0.000 0.286 21 F C 2.388 177.990 175.800 -0.331 0.000 1.057 21 F CA 1.277 59.097 58.000 -0.300 0.000 1.365 21 F CB -0.008 38.719 39.000 -0.455 0.000 1.114 21 F HN 0.286 nan 8.300 nan 0.000 0.545 22 H N -1.154 117.806 119.070 -0.184 0.000 2.465 22 H HA 0.075 4.631 4.556 0.000 0.000 0.289 22 H C 1.785 177.016 175.328 -0.162 0.000 1.022 22 H CA 1.884 57.794 56.048 -0.230 0.000 1.340 22 H CB -0.046 29.529 29.762 -0.310 0.000 1.437 22 H HN 0.379 nan 8.280 nan 0.000 0.539 23 T N -2.843 111.721 114.554 0.016 0.000 2.966 23 T HA 0.056 4.406 4.350 0.001 0.000 0.254 23 T C 0.449 175.143 174.700 -0.010 0.000 0.961 23 T CA -0.400 61.711 62.100 0.019 0.000 0.915 23 T CB 0.336 69.246 68.868 0.069 0.000 1.186 23 T HN -0.135 nan 8.240 nan 0.000 0.505 24 D N 2.820 123.207 120.400 -0.021 0.000 2.449 24 D HA 0.476 5.116 4.640 0.001 0.000 0.236 24 D C 0.420 176.710 176.300 -0.017 0.000 1.149 24 D CA 0.328 54.324 54.000 -0.007 0.000 0.878 24 D CB 0.686 41.489 40.800 0.005 0.000 1.198 24 D HN 0.601 nan 8.370 nan 0.000 0.446 25 A N 3.220 126.047 122.820 0.011 0.000 2.524 25 A HA 0.281 4.601 4.320 0.001 0.000 0.250 25 A C -2.095 175.497 177.584 0.014 0.000 1.078 25 A CA -0.906 51.137 52.037 0.010 0.000 0.761 25 A CB -0.255 18.761 19.000 0.027 0.000 1.012 25 A HN 0.317 nan 8.150 nan 0.000 0.500 26 P HA 0.219 nan 4.420 nan 0.000 0.264 26 P C 1.114 178.439 177.300 0.042 0.000 1.193 26 P CA 1.840 64.938 63.100 -0.003 0.000 0.763 26 P CB 0.632 32.324 31.700 -0.013 0.000 0.810 27 G N 2.604 111.448 108.800 0.073 0.000 2.184 27 G HA2 -0.329 3.632 3.960 0.001 0.000 0.264 27 G HA3 -0.329 3.632 3.960 0.001 0.000 0.264 27 G C 1.297 176.307 174.900 0.182 0.000 0.975 27 G CA 0.674 45.843 45.100 0.115 0.000 0.642 27 G HN 0.584 nan 8.290 nan 0.000 0.536 28 S N -1.253 114.545 115.700 0.164 0.000 2.402 28 S HA -0.076 4.394 4.470 0.001 0.000 0.229 28 S C 1.873 176.618 174.600 0.241 0.000 1.021 28 S CA 1.363 59.664 58.200 0.169 0.000 0.974 28 S CB -0.548 62.729 63.200 0.129 0.000 0.800 28 S HN 0.752 nan 8.310 nan 0.000 0.484 29 W N 1.182 122.540 121.300 0.096 0.000 2.381 29 W HA -0.127 4.533 4.660 0.000 0.000 0.301 29 W C 1.862 178.455 176.519 0.124 0.000 1.205 29 W CA 0.866 58.278 57.345 0.110 0.000 1.285 29 W CB -0.419 29.092 29.460 0.085 0.000 1.133 29 W HN 0.381 nan 8.180 nan 0.000 0.521 30 F N 2.359 122.341 119.950 0.053 0.000 2.091 30 F HA -0.297 4.230 4.527 0.001 0.000 0.299 30 F C 1.987 177.696 175.800 -0.151 0.000 1.103 30 F CA 2.532 60.490 58.000 -0.070 0.000 1.228 30 F CB -0.731 38.273 39.000 0.008 0.000 0.984 30 F HN -0.240 nan 8.300 nan 0.000 0.477 31 D N -1.290 119.125 120.400 0.026 0.000 2.144 31 D HA -0.213 4.428 4.640 0.001 0.000 0.200 31 D C 2.250 178.419 176.300 -0.219 0.000 0.978 31 D CA 1.447 55.396 54.000 -0.085 0.000 0.833 31 D CB -0.722 40.102 40.800 0.040 0.000 0.961 31 D HN 0.516 nan 8.370 nan 0.000 0.470 32 H N 0.483 119.349 119.070 -0.339 0.000 2.321 32 H HA -0.113 4.443 4.556 0.000 0.000 0.300 32 H C 1.858 176.826 175.328 -0.600 0.000 1.087 32 H CA 2.235 58.005 56.048 -0.463 0.000 1.319 32 H CB 0.271 29.680 29.762 -0.589 0.000 1.379 32 H HN 0.202 nan 8.280 nan 0.000 0.501 33 T N -1.850 112.119 114.554 -0.976 0.000 2.951 33 T HA -0.047 4.303 4.350 0.001 0.000 0.268 33 T C 2.278 176.531 174.700 -0.744 0.000 1.073 33 T CA 1.112 62.636 62.100 -0.960 0.000 1.134 33 T CB -0.434 67.904 68.868 -0.883 0.000 0.884 33 T HN 0.163 nan 8.240 nan 0.000 0.479 34 S N 1.485 116.754 115.700 -0.719 0.000 2.370 34 S HA 0.031 4.501 4.470 0.001 0.000 0.226 34 S C 2.387 176.743 174.600 -0.407 0.000 1.033 34 S CA 1.186 59.044 58.200 -0.571 0.000 1.011 34 S CB -1.071 61.795 63.200 -0.558 0.000 0.852 34 S HN 0.784 nan 8.310 nan 0.000 0.457 35 G N 1.206 109.766 108.800 -0.400 0.000 2.402 35 G HA2 -0.139 3.822 3.960 0.001 0.000 0.216 35 G HA3 -0.139 3.822 3.960 0.001 0.000 0.216 35 G C 1.454 176.162 174.900 -0.320 0.000 1.162 35 G CA 0.943 45.862 45.100 -0.302 0.000 0.777 35 G HN 0.425 nan 8.290 nan 0.000 0.539 36 V N 0.988 120.620 119.914 -0.469 0.000 2.295 36 V HA -0.149 3.972 4.120 0.001 0.000 0.246 36 V C 2.916 178.837 176.094 -0.287 0.000 1.049 36 V CA 1.544 63.605 62.300 -0.398 0.000 1.024 36 V CB -0.509 30.997 31.823 -0.527 0.000 0.648 36 V HN 0.331 nan 8.190 nan 0.000 0.447 37 L N -0.396 120.635 121.223 -0.320 0.000 2.083 37 L HA -0.196 4.144 4.340 0.001 0.000 0.209 37 L C 2.558 179.333 176.870 -0.158 0.000 1.083 37 L CA 1.650 56.356 54.840 -0.223 0.000 0.752 37 L CB -0.585 41.330 42.059 -0.241 0.000 0.899 37 L HN 0.374 nan 8.230 nan 0.000 0.433 38 E N -0.338 119.757 120.200 -0.174 0.000 2.204 38 E HA -0.162 4.188 4.350 0.001 0.000 0.194 38 E C 2.016 178.557 176.600 -0.098 0.000 0.989 38 E CA 1.350 57.675 56.400 -0.125 0.000 0.824 38 E CB 0.029 29.651 29.700 -0.130 0.000 0.756 38 E HN 0.505 nan 8.360 nan 0.000 0.477 39 S N -0.206 115.428 115.700 -0.109 0.000 2.575 39 S HA 0.088 4.558 4.470 0.001 0.000 0.215 39 S C 0.797 175.361 174.600 -0.061 0.000 0.966 39 S CA -0.457 57.696 58.200 -0.080 0.000 0.911 39 S CB 0.136 63.285 63.200 -0.084 0.000 0.780 39 S HN -0.115 nan 8.310 nan 0.000 0.514 40 V N 2.909 122.784 119.914 -0.064 0.000 2.740 40 V HA 0.092 4.212 4.120 0.001 0.000 0.303 40 V C 0.690 176.771 176.094 -0.022 0.000 1.054 40 V CA -0.218 62.059 62.300 -0.040 0.000 1.106 40 V CB 0.408 32.208 31.823 -0.039 0.000 0.957 40 V HN 0.489 nan 8.190 nan 0.000 0.486 41 E N 2.278 122.476 120.200 -0.004 0.000 2.413 41 E HA 0.044 4.395 4.350 0.001 0.000 0.263 41 E C -0.530 176.078 176.600 0.013 0.000 1.015 41 E CA -0.444 55.960 56.400 0.007 0.000 0.916 41 E CB 0.298 30.012 29.700 0.023 0.000 0.947 41 E HN 0.608 nan 8.360 nan 0.000 0.440 42 D N 0.939 121.346 120.400 0.012 0.000 2.571 42 D HA 0.062 4.703 4.640 0.001 0.000 0.231 42 D C 1.149 177.471 176.300 0.036 0.000 1.133 42 D CA 1.681 55.689 54.000 0.015 0.000 0.862 42 D CB 0.512 41.318 40.800 0.011 0.000 1.179 42 D HN 0.699 nan 8.370 nan 0.000 0.474 43 G N 1.812 110.629 108.800 0.030 0.000 2.179 43 G HA2 -0.304 3.657 3.960 0.001 0.000 0.260 43 G HA3 -0.304 3.657 3.960 0.001 0.000 0.260 43 G C 0.554 175.470 174.900 0.027 0.000 0.977 43 G CA 0.501 45.632 45.100 0.051 0.000 0.641 43 G HN 0.611 nan 8.290 nan 0.000 0.533 44 T N 3.423 117.978 114.554 0.002 0.000 2.834 44 T HA 0.447 4.797 4.350 0.001 0.000 0.298 44 T C -2.051 172.540 174.700 -0.181 0.000 0.966 44 T CA -0.351 61.705 62.100 -0.074 0.000 1.141 44 T CB 1.410 70.269 68.868 -0.014 0.000 0.905 44 T HN 0.125 nan 8.240 nan 0.000 0.535 45 P HA 0.064 nan 4.420 nan 0.000 0.264 45 P C 0.777 178.008 177.300 -0.115 0.000 1.193 45 P CA -0.113 62.813 63.100 -0.291 0.000 0.763 45 P CB 0.491 31.922 31.700 -0.449 0.000 0.810 46 V N 1.642 121.548 119.914 -0.015 0.000 3.539 46 V HA 0.414 4.534 4.120 0.001 0.000 0.262 46 V C 0.047 176.243 176.094 0.171 0.000 1.381 46 V CA 0.330 62.701 62.300 0.117 0.000 1.060 46 V CB 0.062 31.989 31.823 0.173 0.000 0.842 46 V HN 0.289 nan 8.190 nan 0.000 0.445 47 L N 1.355 122.589 121.223 0.019 0.000 2.493 47 L HA 0.935 5.276 4.340 0.001 0.000 0.265 47 L C -0.745 176.077 176.870 -0.079 0.000 0.954 47 L CA -0.262 54.479 54.840 -0.166 0.000 0.844 47 L CB 1.737 43.551 42.059 -0.409 0.000 1.302 47 L HN 0.307 nan 8.230 nan 0.000 0.405 48 A N 5.553 128.290 122.820 -0.139 0.000 2.355 48 A HA 0.866 5.186 4.320 0.001 0.000 0.317 48 A C -1.375 176.167 177.584 -0.069 0.000 1.094 48 A CA -0.465 51.529 52.037 -0.072 0.000 0.764 48 A CB 1.227 20.170 19.000 -0.094 0.000 1.230 48 A HN 0.833 nan 8.150 nan 0.000 0.448 49 I N 1.455 122.026 120.570 0.001 0.000 2.686 49 I HA 0.639 4.809 4.170 0.001 0.000 0.295 49 I C 0.450 176.601 176.117 0.057 0.000 1.114 49 I CA -0.648 60.649 61.300 -0.006 0.000 1.038 49 I CB 2.009 39.979 38.000 -0.051 0.000 1.238 49 I HN 0.782 nan 8.210 nan 0.000 0.420 50 G N 6.170 115.017 108.800 0.080 0.000 2.403 50 G HA2 0.470 4.430 3.960 0.001 0.000 0.259 50 G HA3 0.470 4.430 3.960 0.001 0.000 0.259 50 G C -0.154 174.884 174.900 0.229 0.000 1.244 50 G CA -0.293 44.891 45.100 0.141 0.000 0.849 50 G HN 0.612 nan 8.290 nan 0.000 0.532 51 V N 0.854 120.912 119.914 0.241 0.000 3.262 51 V HA 0.460 4.581 4.120 0.001 0.000 0.313 51 V C 1.493 177.774 176.094 0.311 0.000 1.070 51 V CA -0.315 62.181 62.300 0.327 0.000 1.049 51 V CB 1.403 33.394 31.823 0.280 0.000 1.157 51 V HN 0.837 nan 8.190 nan 0.000 0.454 52 E N 0.898 121.299 120.200 0.334 0.000 2.130 52 E HA -0.226 4.124 4.350 0.001 0.000 0.196 52 E C 2.002 178.593 176.600 -0.015 0.000 0.998 52 E CA 2.022 58.449 56.400 0.045 0.000 0.806 52 E CB -0.125 29.632 29.700 0.094 0.000 0.738 52 E HN 1.008 nan 8.360 nan 0.000 0.459 53 S N -1.696 114.027 115.700 0.038 0.000 2.489 53 S HA 0.095 4.565 4.470 0.001 0.000 0.228 53 S C 1.592 176.193 174.600 0.001 0.000 0.995 53 S CA 0.718 58.918 58.200 -0.000 0.000 0.934 53 S CB 0.498 63.685 63.200 -0.021 0.000 0.771 53 S HN 0.522 nan 8.310 nan 0.000 0.522 54 G N 0.498 109.319 108.800 0.035 0.000 2.195 54 G HA2 -0.180 3.780 3.960 0.001 0.000 0.224 54 G HA3 -0.180 3.780 3.960 0.001 0.000 0.224 54 G C -0.319 174.607 174.900 0.043 0.000 0.990 54 G CA -0.015 45.112 45.100 0.045 0.000 0.639 54 G HN 0.540 nan 8.290 nan 0.000 0.514 55 D N 0.802 121.214 120.400 0.021 0.000 2.363 55 D HA 0.620 5.260 4.640 0.001 0.000 0.240 55 D C 0.679 177.055 176.300 0.127 0.000 1.236 55 D CA 1.109 55.125 54.000 0.027 0.000 0.927 55 D CB 1.014 41.744 40.800 -0.116 0.000 1.150 55 D HN 0.875 nan 8.370 nan 0.000 0.458 56 A N 0.499 123.416 122.820 0.162 0.000 2.355 56 A HA 0.658 4.978 4.320 0.001 0.000 0.317 56 A C -0.283 177.387 177.584 0.143 0.000 1.094 56 A CA -0.793 51.326 52.037 0.136 0.000 0.764 56 A CB 0.589 19.630 19.000 0.070 0.000 1.230 56 A HN 0.534 nan 8.150 nan 0.000 0.448 57 I N -0.235 120.363 120.570 0.046 0.000 2.577 57 I HA 0.855 5.025 4.170 0.001 0.000 0.305 57 I C -0.906 175.069 176.117 -0.236 0.000 0.986 57 I CA -0.989 60.219 61.300 -0.153 0.000 1.189 57 I CB 1.827 39.683 38.000 -0.240 0.000 1.355 57 I HN 0.237 nan 8.210 nan 0.000 0.476 58 V N 4.620 124.275 119.914 -0.433 0.000 2.656 58 V HA 0.533 4.653 4.120 0.001 0.000 0.307 58 V C -0.706 175.040 176.094 -0.580 0.000 1.051 58 V CA -0.365 61.725 62.300 -0.350 0.000 0.893 58 V CB 1.616 33.293 31.823 -0.243 0.000 0.999 58 V HN 0.590 nan 8.190 nan 0.000 0.426 59 F N 2.107 121.969 119.950 -0.146 0.000 2.561 59 F HA 0.617 5.145 4.527 0.001 0.000 0.321 59 F C 0.273 176.007 175.800 -0.109 0.000 1.065 59 F CA -0.808 57.119 58.000 -0.122 0.000 0.934 59 F CB 1.686 40.616 39.000 -0.117 0.000 1.215 59 F HN 0.693 nan 8.300 nan 0.000 0.471 60 D N 0.535 120.993 120.400 0.096 0.000 2.506 60 D HA 0.166 4.806 4.640 0.001 0.000 0.272 60 D C 0.838 177.178 176.300 0.066 0.000 1.214 60 D CA -0.638 53.384 54.000 0.037 0.000 1.067 60 D CB 0.486 41.285 40.800 -0.002 0.000 1.117 60 D HN 0.624 nan 8.370 nan 0.000 0.578 61 K N -0.229 120.188 120.400 0.029 0.000 2.209 61 K HA -0.151 4.169 4.320 0.001 0.000 0.204 61 K C 0.431 177.032 176.600 0.002 0.000 1.048 61 K CA 1.210 57.506 56.287 0.015 0.000 0.940 61 K CB -0.653 31.835 32.500 -0.020 0.000 0.729 61 K HN 0.351 nan 8.250 nan 0.000 0.451 62 N N 0.871 119.575 118.700 0.007 0.000 2.313 62 N HA 0.200 4.940 4.740 0.001 0.000 0.207 62 N C -0.320 175.201 175.510 0.018 0.000 1.141 62 N CA 0.422 53.471 53.050 -0.000 0.000 0.830 62 N CB 0.850 39.335 38.487 -0.002 0.000 1.008 62 N HN 0.379 nan 8.380 nan 0.000 0.481 63 A N -0.165 122.681 122.820 0.042 0.000 2.872 63 A HA -0.217 4.104 4.320 0.001 0.000 0.273 63 A C -0.018 177.683 177.584 0.195 0.000 1.442 63 A CA 0.782 52.853 52.037 0.056 0.000 0.801 63 A CB -1.386 17.575 19.000 -0.064 0.000 1.031 63 A HN 0.287 nan 8.150 nan 0.000 0.582 64 Q N 0.151 120.057 119.800 0.177 0.000 2.245 64 Q HA 0.402 4.743 4.340 0.001 0.000 0.256 64 Q C 0.414 176.461 176.000 0.079 0.000 0.942 64 Q CA -0.643 55.240 55.803 0.134 0.000 0.896 64 Q CB 0.966 29.730 28.738 0.044 0.000 1.272 64 Q HN 0.521 nan 8.270 nan 0.000 0.442 65 R N 1.864 122.325 120.500 -0.066 0.000 2.570 65 R HA 0.189 4.529 4.340 0.001 0.000 0.277 65 R C 0.005 176.153 176.300 -0.253 0.000 1.039 65 R CA 0.190 56.065 56.100 -0.374 0.000 1.065 65 R CB 0.056 30.137 30.300 -0.365 0.000 0.964 65 R HN 0.542 nan 8.270 nan 0.000 0.428 66 I N 3.717 124.104 120.570 -0.305 0.000 2.321 66 I HA 0.016 4.187 4.170 0.001 0.000 0.291 66 I C 1.621 177.619 176.117 -0.198 0.000 0.998 66 I CA -0.312 60.871 61.300 -0.195 0.000 1.227 66 I CB 1.581 39.466 38.000 -0.191 0.000 1.368 66 I HN 0.442 nan 8.210 nan 0.000 0.466 67 V N 3.374 123.208 119.914 -0.133 0.000 2.795 67 V HA 0.475 4.596 4.120 0.001 0.000 0.243 67 V C 0.744 176.799 176.094 -0.065 0.000 1.069 67 V CA 0.486 62.706 62.300 -0.134 0.000 1.089 67 V CB 0.156 31.911 31.823 -0.113 0.000 0.756 67 V HN 0.658 nan 8.190 nan 0.000 0.471 68 A N -0.720 122.094 122.820 -0.010 0.000 2.422 68 A HA 0.807 5.127 4.320 0.001 0.000 0.302 68 A C -1.637 176.021 177.584 0.124 0.000 1.041 68 A CA -0.520 51.539 52.037 0.037 0.000 0.708 68 A CB 1.580 20.589 19.000 0.014 0.000 1.257 68 A HN 0.723 nan 8.150 nan 0.000 0.414 69 Y N 1.680 121.960 120.300 -0.034 0.000 2.313 69 Y HA 0.405 4.955 4.550 0.001 0.000 0.320 69 Y C -0.326 175.563 175.900 -0.018 0.000 1.171 69 Y CA -0.448 57.635 58.100 -0.028 0.000 1.093 69 Y CB 1.350 39.789 38.460 -0.035 0.000 1.224 69 Y HN 0.783 nan 8.280 nan 0.000 0.421 70 K N 4.804 124.972 120.400 -0.387 0.000 2.382 70 K HA 0.038 4.358 4.320 0.001 0.000 0.275 70 K C 0.115 176.523 176.600 -0.320 0.000 1.009 70 K CA -0.201 55.918 56.287 -0.282 0.000 0.970 70 K CB 0.638 32.991 32.500 -0.246 0.000 0.934 70 K HN 0.868 nan 8.250 nan 0.000 0.479 71 E N 3.722 123.856 120.200 -0.111 0.000 2.820 71 E HA -0.166 4.185 4.350 0.001 0.000 0.251 71 E C -1.038 175.528 176.600 -0.056 0.000 0.944 71 E CA 0.996 57.378 56.400 -0.030 0.000 0.955 71 E CB 0.462 30.159 29.700 -0.005 0.000 0.904 71 E HN 0.374 nan 8.360 nan 0.000 0.513 72 K N 2.594 123.014 120.400 0.035 0.000 2.427 72 K HA 0.326 4.646 4.320 0.001 0.000 0.252 72 K C -1.506 175.146 176.600 0.086 0.000 0.931 72 K CA -0.650 55.666 56.287 0.048 0.000 0.793 72 K CB 1.711 34.261 32.500 0.083 0.000 1.211 72 K HN 0.339 nan 8.250 nan 0.000 0.426 73 S N 1.628 117.362 115.700 0.056 0.000 2.537 73 S HA 0.603 5.074 4.470 0.001 0.000 0.301 73 S C -1.153 173.480 174.600 0.055 0.000 1.092 73 S CA -0.751 57.483 58.200 0.057 0.000 1.048 73 S CB 1.817 65.041 63.200 0.041 0.000 1.053 73 S HN 0.349 nan 8.310 nan 0.000 0.501 74 V N 2.484 122.433 119.914 0.059 0.000 2.709 74 V HA 0.494 4.614 4.120 0.001 0.000 0.308 74 V C -0.498 175.624 176.094 0.046 0.000 1.062 74 V CA -0.923 61.409 62.300 0.053 0.000 0.901 74 V CB 2.033 33.893 31.823 0.062 0.000 1.003 74 V HN 0.718 nan 8.190 nan 0.000 0.425 75 K N 3.209 123.631 120.400 0.036 0.000 2.253 75 K HA 0.744 5.064 4.320 0.001 0.000 0.277 75 K C 0.032 176.648 176.600 0.027 0.000 1.053 75 K CA 0.064 56.368 56.287 0.028 0.000 0.892 75 K CB 1.114 33.626 32.500 0.021 0.000 1.102 75 K HN 0.911 nan 8.250 nan 0.000 0.469 76 A N 3.431 126.266 122.820 0.024 0.000 2.259 76 A HA 0.232 4.552 4.320 0.001 0.000 0.278 76 A C 0.621 178.208 177.584 0.007 0.000 1.107 76 A CA -0.182 51.866 52.037 0.019 0.000 0.828 76 A CB 0.249 19.257 19.000 0.013 0.000 1.111 76 A HN 0.919 nan 8.150 nan 0.000 0.498 77 E N -0.485 119.717 120.200 0.004 0.000 2.106 77 E HA -0.187 4.164 4.350 0.001 0.000 0.192 77 E C 0.831 177.415 176.600 -0.027 0.000 0.984 77 E CA 1.274 57.672 56.400 -0.003 0.000 0.806 77 E CB -0.058 29.647 29.700 0.008 0.000 0.750 77 E HN 0.767 nan 8.360 nan 0.000 0.458 78 D N -0.709 119.658 120.400 -0.055 0.000 2.311 78 D HA -0.134 4.506 4.640 0.001 0.000 0.212 78 D C 1.422 177.694 176.300 -0.046 0.000 0.972 78 D CA 1.411 55.363 54.000 -0.079 0.000 0.887 78 D CB -0.107 40.623 40.800 -0.116 0.000 0.915 78 D HN 0.326 nan 8.370 nan 0.000 0.497 79 G N -0.687 108.098 108.800 -0.025 0.000 2.268 79 G HA2 -0.297 3.663 3.960 0.001 0.000 0.240 79 G HA3 -0.297 3.663 3.960 0.001 0.000 0.240 79 G C 0.441 175.337 174.900 -0.007 0.000 1.010 79 G CA 0.664 45.756 45.100 -0.013 0.000 0.618 79 G HN 0.753 nan 8.290 nan 0.000 0.516 80 S N -0.168 115.525 115.700 -0.012 0.000 2.563 80 S HA 0.518 4.988 4.470 0.001 0.000 0.284 80 S C 0.150 174.759 174.600 0.016 0.000 1.331 80 S CA 0.114 58.313 58.200 -0.001 0.000 1.047 80 S CB 2.237 65.431 63.200 -0.011 0.000 0.859 80 S HN 1.140 nan 8.310 nan 0.000 0.514 81 V N 3.040 122.970 119.914 0.026 0.000 2.417 81 V HA 0.544 4.665 4.120 0.001 0.000 0.291 81 V C 0.280 176.410 176.094 0.060 0.000 1.024 81 V CA -0.653 61.671 62.300 0.040 0.000 0.861 81 V CB 1.517 33.361 31.823 0.034 0.000 0.985 81 V HN 1.114 nan 8.190 nan 0.000 0.436 82 S N 4.372 120.119 115.700 0.079 0.000 2.525 82 S HA 0.864 5.334 4.470 0.001 0.000 0.290 82 S C -0.729 173.928 174.600 0.095 0.000 1.152 82 S CA -0.699 57.571 58.200 0.116 0.000 1.072 82 S CB 1.903 65.201 63.200 0.163 0.000 1.027 82 S HN 0.423 nan 8.310 nan 0.000 0.500 83 V N 1.973 121.943 119.914 0.094 0.000 2.789 83 V HA 0.661 4.782 4.120 0.001 0.000 0.311 83 V C -0.794 175.342 176.094 0.070 0.000 1.073 83 V CA -0.727 61.620 62.300 0.080 0.000 0.921 83 V CB 1.958 33.822 31.823 0.067 0.000 1.009 83 V HN 0.868 nan 8.190 nan 0.000 0.426 84 V N 3.552 123.525 119.914 0.099 0.000 2.577 84 V HA 0.606 4.726 4.120 0.001 0.000 0.303 84 V C -0.625 175.592 176.094 0.204 0.000 1.042 84 V CA -0.447 61.911 62.300 0.097 0.000 0.872 84 V CB 1.710 33.554 31.823 0.035 0.000 0.998 84 V HN 0.938 nan 8.190 nan 0.000 0.423 85 Q N 3.021 122.911 119.800 0.150 0.000 2.271 85 Q HA 0.701 5.041 4.340 0.001 0.000 0.268 85 Q C -2.163 173.914 176.000 0.129 0.000 1.021 85 Q CA -0.404 55.504 55.803 0.174 0.000 0.802 85 Q CB 2.765 31.558 28.738 0.093 0.000 1.282 85 Q HN 0.603 nan 8.270 nan 0.000 0.431 86 V N 3.088 123.098 119.914 0.161 0.000 2.495 86 V HA 0.577 4.697 4.120 0.001 0.000 0.298 86 V C -0.699 175.440 176.094 0.075 0.000 1.031 86 V CA -0.598 61.753 62.300 0.085 0.000 0.871 86 V CB 1.735 33.580 31.823 0.036 0.000 0.988 86 V HN 0.814 nan 8.190 nan 0.000 0.432 87 E N 3.743 123.983 120.200 0.067 0.000 2.291 87 E HA 0.372 4.722 4.350 0.001 0.000 0.276 87 E C -0.444 176.209 176.600 0.089 0.000 0.896 87 E CA -0.635 55.803 56.400 0.064 0.000 0.774 87 E CB 1.104 30.843 29.700 0.066 0.000 1.227 87 E HN 0.650 nan 8.360 nan 0.000 0.413 88 N N 3.024 121.756 118.700 0.055 0.000 2.721 88 N HA -0.227 4.513 4.740 0.001 0.000 0.249 88 N C 0.569 176.063 175.510 -0.027 0.000 1.072 88 N CA 1.666 54.755 53.050 0.064 0.000 0.710 88 N CB -1.395 37.181 38.487 0.149 0.000 0.993 88 N HN 1.023 nan 8.380 nan 0.000 0.547 89 G N -2.231 106.470 108.800 -0.165 0.000 2.148 89 G HA2 -0.316 3.644 3.960 0.001 0.000 0.254 89 G HA3 -0.316 3.644 3.960 0.001 0.000 0.254 89 G C -0.121 174.347 174.900 -0.720 0.000 0.981 89 G CA 0.535 45.365 45.100 -0.450 0.000 0.670 89 G HN 0.441 nan 8.290 nan 0.000 0.528 90 F N -0.791 119.129 119.950 -0.051 0.000 2.576 90 F HA 0.643 5.170 4.527 0.000 0.000 0.313 90 F C 0.540 176.317 175.800 -0.038 0.000 1.078 90 F CA -1.172 56.799 58.000 -0.047 0.000 0.921 90 F CB 1.748 40.733 39.000 -0.025 0.000 1.232 90 F HN 0.063 nan 8.300 nan 0.000 0.459 91 M N 3.656 123.344 119.600 0.146 0.000 2.303 91 M HA 0.069 4.549 4.480 0.001 0.000 0.350 91 M C 0.682 177.036 176.300 0.091 0.000 1.518 91 M CA 0.550 55.894 55.300 0.073 0.000 1.070 91 M CB 0.684 33.303 32.600 0.033 0.000 1.910 91 M HN 0.833 nan 8.290 nan 0.000 0.458 92 K N 3.224 123.668 120.400 0.074 0.000 2.244 92 K HA 0.156 4.476 4.320 0.001 0.000 0.200 92 K C -0.126 176.503 176.600 0.049 0.000 1.052 92 K CA 0.689 57.013 56.287 0.061 0.000 0.980 92 K CB 0.605 33.141 32.500 0.060 0.000 0.838 92 K HN 0.752 nan 8.250 nan 0.000 0.481 93 Q N -0.786 119.044 119.800 0.050 0.000 2.397 93 Q HA 0.509 4.850 4.340 0.001 0.000 0.275 93 Q C -0.742 175.277 176.000 0.033 0.000 1.090 93 Q CA -0.628 55.203 55.803 0.047 0.000 0.809 93 Q CB 2.461 31.231 28.738 0.053 0.000 1.362 93 Q HN 0.345 nan 8.270 nan 0.000 0.431 94 G N 1.145 109.967 108.800 0.036 0.000 2.298 94 G HA2 -0.029 3.932 3.960 0.001 0.000 0.309 94 G HA3 -0.029 3.932 3.960 0.001 0.000 0.309 94 G C -1.612 173.314 174.900 0.043 0.000 1.279 94 G CA -0.690 44.406 45.100 -0.007 0.000 1.042 94 G HN 0.843 nan 8.290 nan 0.000 0.480 95 H N -0.579 118.512 119.070 0.035 0.000 2.928 95 H HA 0.725 5.281 4.556 0.000 0.000 0.371 95 H C -0.196 175.144 175.328 0.020 0.000 1.186 95 H CA -0.930 55.138 56.048 0.033 0.000 1.134 95 H CB 1.282 31.068 29.762 0.040 0.000 1.824 95 H HN 0.702 nan 8.280 nan 0.000 0.554 96 R N 0.337 120.942 120.500 0.174 0.000 2.643 96 R HA 0.407 4.747 4.340 0.001 0.000 0.270 96 R C 0.450 176.848 176.300 0.163 0.000 1.061 96 R CA 0.885 57.041 56.100 0.093 0.000 1.107 96 R CB 0.542 30.884 30.300 0.069 0.000 0.999 96 R HN 1.005 nan 8.270 nan 0.000 0.460 97 G N 1.441 110.239 108.800 -0.002 0.000 2.428 97 G HA2 -0.217 3.743 3.960 0.001 0.000 0.202 97 G HA3 -0.217 3.743 3.960 0.001 0.000 0.202 97 G C -1.409 173.412 174.900 -0.133 0.000 1.247 97 G CA -0.797 44.259 45.100 -0.073 0.000 1.020 97 G HN 0.595 nan 8.290 nan 0.000 0.529 98 W N 0.717 122.092 121.300 0.125 0.000 2.303 98 W HA 0.543 5.203 4.660 0.000 0.000 0.318 98 W C 1.604 178.191 176.519 0.114 0.000 1.362 98 W CA -0.473 56.924 57.345 0.087 0.000 1.234 98 W CB 0.501 30.009 29.460 0.080 0.000 1.248 98 W HN 0.424 nan 8.180 nan 0.000 0.546 99 L N 4.352 125.717 121.223 0.237 0.000 2.567 99 L HA 0.094 4.434 4.340 0.001 0.000 0.225 99 L C 0.547 177.494 176.870 0.128 0.000 1.119 99 L CA -0.060 54.823 54.840 0.071 0.000 0.871 99 L CB -0.664 41.350 42.059 -0.075 0.000 1.036 99 L HN 0.278 nan 8.230 nan 0.000 0.459 100 V N -4.395 115.630 119.914 0.184 0.000 2.769 100 V HA 0.455 4.575 4.120 0.001 0.000 0.312 100 V C -0.609 175.551 176.094 0.110 0.000 1.058 100 V CA -1.010 61.356 62.300 0.111 0.000 0.952 100 V CB 2.264 34.114 31.823 0.046 0.000 1.019 100 V HN -0.112 nan 8.190 nan 0.000 0.445 101 D N 2.220 122.660 120.400 0.068 0.000 2.352 101 D HA 0.306 4.946 4.640 0.001 0.000 0.245 101 D C 0.703 176.997 176.300 -0.011 0.000 1.224 101 D CA 0.078 54.119 54.000 0.068 0.000 0.879 101 D CB 1.002 41.852 40.800 0.083 0.000 1.057 101 D HN 0.640 nan 8.370 nan 0.000 0.491 102 L N 2.625 123.816 121.223 -0.052 0.000 2.529 102 L HA 0.037 4.378 4.340 0.001 0.000 0.223 102 L C 1.871 178.797 176.870 0.093 0.000 1.113 102 L CA 0.694 55.440 54.840 -0.156 0.000 0.861 102 L CB 0.041 41.869 42.059 -0.386 0.000 1.012 102 L HN 0.457 nan 8.230 nan 0.000 0.461 103 T N -4.969 109.705 114.554 0.200 0.000 3.019 103 T HA 0.383 4.733 4.350 0.001 0.000 0.247 103 T C 1.324 176.174 174.700 0.251 0.000 0.992 103 T CA 0.475 62.777 62.100 0.337 0.000 1.036 103 T CB 0.704 69.713 68.868 0.235 0.000 1.063 103 T HN 0.310 nan 8.240 nan 0.000 0.476 104 G N 2.199 111.113 108.800 0.190 0.000 2.583 104 G HA2 -0.355 3.605 3.960 0.001 0.000 0.292 104 G HA3 -0.355 3.605 3.960 0.001 0.000 0.292 104 G C 0.585 175.582 174.900 0.161 0.000 1.203 104 G CA 0.520 45.725 45.100 0.176 0.000 0.987 104 G HN 0.492 nan 8.290 nan 0.000 0.554 105 E N -0.163 120.100 120.200 0.105 0.000 2.347 105 E HA 0.060 4.410 4.350 0.001 0.000 0.196 105 E C 1.128 177.651 176.600 -0.128 0.000 1.008 105 E CA 0.267 56.632 56.400 -0.059 0.000 0.852 105 E CB 0.059 29.770 29.700 0.018 0.000 0.783 105 E HN 0.242 nan 8.360 nan 0.000 0.505 106 L N 2.185 123.390 121.223 -0.030 0.000 2.375 106 L HA 0.103 4.444 4.340 0.001 0.000 0.276 106 L C -0.347 176.459 176.870 -0.107 0.000 1.162 106 L CA -0.258 54.530 54.840 -0.087 0.000 0.991 106 L CB 0.142 42.139 42.059 -0.104 0.000 1.315 106 L HN -0.215 nan 8.230 nan 0.000 0.431 107 V N 0.948 120.794 119.914 -0.114 0.000 3.046 107 V HA 0.967 5.087 4.120 0.001 0.000 0.316 107 V C 0.806 176.855 176.094 -0.074 0.000 1.104 107 V CA -0.273 61.987 62.300 -0.067 0.000 1.006 107 V CB 1.255 33.065 31.823 -0.022 0.000 1.058 107 V HN 0.785 nan 8.190 nan 0.000 0.440 108 G N 0.177 108.952 108.800 -0.041 0.000 2.147 108 G HA2 -0.187 3.773 3.960 0.001 0.000 0.244 108 G HA3 -0.187 3.773 3.960 0.001 0.000 0.244 108 G C 0.133 174.988 174.900 -0.075 0.000 1.005 108 G CA 0.129 45.206 45.100 -0.040 0.000 0.713 108 G HN 1.171 nan 8.290 nan 0.000 0.515 109 C N 0.084 119.317 119.300 -0.111 0.000 2.351 109 C HA 0.773 5.233 4.460 0.001 0.000 0.359 109 C C 1.068 176.000 174.990 -0.097 0.000 1.193 109 C CA -0.173 58.759 59.018 -0.143 0.000 2.270 109 C CB 1.804 29.376 27.740 -0.279 0.000 2.369 109 C HN 0.480 nan 8.230 nan 0.000 0.553 110 S N 2.357 118.016 115.700 -0.068 0.000 2.217 110 S HA 0.263 4.733 4.470 0.001 0.000 0.168 110 S C -2.658 171.983 174.600 0.067 0.000 1.526 110 S CA -0.478 57.723 58.200 0.001 0.000 1.150 110 S CB -0.061 63.123 63.200 -0.025 0.000 1.158 110 S HN 0.586 nan 8.310 nan 0.000 0.473 111 P HA -0.021 nan 4.420 nan 0.000 0.264 111 P C 0.198 177.538 177.300 0.067 0.000 1.193 111 P CA -0.019 63.059 63.100 -0.037 0.000 0.763 111 P CB 0.422 32.055 31.700 -0.113 0.000 0.810 112 V N 5.646 125.554 119.914 -0.011 0.000 2.557 112 V HA -0.062 4.059 4.120 0.001 0.000 0.301 112 V C 1.236 177.343 176.094 0.023 0.000 1.026 112 V CA 0.722 62.967 62.300 -0.092 0.000 1.137 112 V CB 0.744 32.372 31.823 -0.324 0.000 0.917 112 V HN 0.416 nan 8.190 nan 0.000 0.484 113 V N 6.339 126.286 119.914 0.056 0.000 3.125 113 V HA 0.635 4.755 4.120 0.001 0.000 0.249 113 V C 0.749 176.860 176.094 0.028 0.000 1.113 113 V CA 1.241 63.577 62.300 0.061 0.000 1.106 113 V CB 0.343 32.201 31.823 0.059 0.000 0.768 113 V HN 1.309 nan 8.190 nan 0.000 0.468 114 A N -0.613 122.236 122.820 0.049 0.000 2.544 114 A HA 0.675 4.995 4.320 0.001 0.000 0.291 114 A C -1.171 176.489 177.584 0.127 0.000 1.055 114 A CA -0.511 51.560 52.037 0.057 0.000 0.651 114 A CB 1.229 20.238 19.000 0.015 0.000 1.296 114 A HN 0.198 nan 8.150 nan 0.000 0.431 115 E N -0.094 120.188 120.200 0.136 0.000 2.256 115 E HA 0.667 5.017 4.350 0.001 0.000 0.268 115 E C -2.162 174.605 176.600 0.278 0.000 0.877 115 E CA -0.418 56.090 56.400 0.179 0.000 0.757 115 E CB 1.657 31.384 29.700 0.045 0.000 1.183 115 E HN 0.712 nan 8.360 nan 0.000 0.418 116 F N 2.337 122.393 119.950 0.177 0.000 2.604 116 F HA 0.443 4.971 4.527 0.000 0.000 0.316 116 F C 0.415 176.315 175.800 0.168 0.000 1.136 116 F CA 0.275 58.349 58.000 0.124 0.000 0.989 116 F CB 1.904 40.931 39.000 0.045 0.000 1.258 116 F HN 0.600 nan 8.300 nan 0.000 0.451 117 G N 3.025 111.439 108.800 -0.642 0.000 2.283 117 G HA2 0.130 4.091 3.960 0.001 0.000 0.280 117 G HA3 0.130 4.091 3.960 0.001 0.000 0.280 117 G C 1.105 175.849 174.900 -0.260 0.000 1.029 117 G CA 0.950 45.764 45.100 -0.477 0.000 0.840 117 G HN 2.401 nan 8.290 nan 0.000 0.505 118 G N -1.721 106.921 108.800 -0.264 0.000 2.143 118 G HA2 -0.215 3.746 3.960 0.001 0.000 0.249 118 G HA3 -0.215 3.746 3.960 0.001 0.000 0.249 118 G C 0.029 174.567 174.900 -0.603 0.000 0.981 118 G CA 0.749 45.621 45.100 -0.381 0.000 0.665 118 G HN 1.445 nan 8.290 nan 0.000 0.528 119 H N -0.327 118.660 119.070 -0.138 0.000 2.679 119 H HA 0.449 5.006 4.556 0.000 0.000 0.360 119 H C 0.370 175.598 175.328 -0.168 0.000 1.105 119 H CA -0.744 55.141 56.048 -0.270 0.000 1.196 119 H CB 1.259 30.620 29.762 -0.669 0.000 1.636 119 H HN 0.259 nan 8.280 nan 0.000 0.531 120 R N 1.886 122.314 120.500 -0.119 0.000 2.441 120 R HA 0.296 4.636 4.340 0.001 0.000 0.284 120 R C -0.778 175.409 176.300 -0.188 0.000 1.070 120 R CA -0.245 55.743 56.100 -0.186 0.000 1.047 120 R CB 0.757 30.716 30.300 -0.569 0.000 1.016 120 R HN 0.458 nan 8.270 nan 0.000 0.477 121 Y N 0.101 120.416 120.300 0.025 0.000 2.429 121 Y HA 0.445 4.995 4.550 0.000 0.000 0.342 121 Y C 0.299 176.288 175.900 0.148 0.000 1.004 121 Y CA -0.832 57.355 58.100 0.145 0.000 1.075 121 Y CB 2.026 40.542 38.460 0.093 0.000 1.214 121 Y HN 0.634 nan 8.280 nan 0.000 0.455 122 A N 1.752 124.802 122.820 0.383 0.000 2.316 122 A HA 0.543 4.863 4.320 0.001 0.000 0.284 122 A C 0.266 177.964 177.584 0.192 0.000 1.115 122 A CA -0.412 51.809 52.037 0.307 0.000 0.812 122 A CB 0.060 19.203 19.000 0.238 0.000 1.064 122 A HN 0.810 nan 8.150 nan 0.000 0.489 123 S N 1.076 116.869 115.700 0.155 0.000 2.617 123 S HA 0.686 5.156 4.470 0.001 0.000 0.255 123 S C 0.828 175.496 174.600 0.114 0.000 1.318 123 S CA 0.262 58.542 58.200 0.133 0.000 0.978 123 S CB 0.293 63.593 63.200 0.168 0.000 0.961 123 S HN 2.711 nan 8.310 nan 0.000 0.582 124 G N -0.122 108.745 108.800 0.113 0.000 2.472 124 G HA2 0.046 4.006 3.960 0.001 0.000 0.205 124 G HA3 0.046 4.006 3.960 0.001 0.000 0.205 124 G C -0.671 174.270 174.900 0.069 0.000 1.270 124 G CA -0.138 45.018 45.100 0.093 0.000 0.974 124 G HN 1.331 nan 8.290 nan 0.000 0.542 125 M N 0.488 120.118 119.600 0.051 0.000 2.209 125 M HA 0.704 5.184 4.480 0.001 0.000 0.355 125 M C -0.465 175.854 176.300 0.031 0.000 1.171 125 M CA -0.547 54.775 55.300 0.036 0.000 1.069 125 M CB 1.751 34.369 32.600 0.030 0.000 1.622 125 M HN 0.789 nan 8.290 nan 0.000 0.459 126 V N 7.271 127.198 119.914 0.021 0.000 2.378 126 V HA 0.474 4.595 4.120 0.001 0.000 0.288 126 V C -0.285 175.812 176.094 0.006 0.000 1.016 126 V CA -0.579 61.730 62.300 0.015 0.000 0.840 126 V CB 1.165 32.992 31.823 0.006 0.000 0.994 126 V HN 0.813 nan 8.190 nan 0.000 0.431 127 I N 5.016 125.597 120.570 0.018 0.000 2.336 127 I HA 0.377 4.547 4.170 0.001 0.000 0.292 127 I C -0.384 175.748 176.117 0.025 0.000 0.991 127 I CA -0.646 60.670 61.300 0.027 0.000 1.227 127 I CB 1.911 39.937 38.000 0.043 0.000 1.366 127 I HN 0.290 nan 8.210 nan 0.000 0.466 128 V N 6.035 125.955 119.914 0.011 0.000 2.333 128 V HA 0.445 4.565 4.120 0.001 0.000 0.274 128 V C 0.143 176.296 176.094 0.098 0.000 1.028 128 V CA -0.022 62.285 62.300 0.010 0.000 0.851 128 V CB 1.085 32.834 31.823 -0.124 0.000 1.000 128 V HN 0.864 nan 8.190 nan 0.000 0.456 129 T N 2.793 117.453 114.554 0.177 0.000 2.618 129 T HA 0.881 5.232 4.350 0.001 0.000 0.293 129 T C -0.253 174.566 174.700 0.199 0.000 1.093 129 T CA 0.425 62.626 62.100 0.169 0.000 1.061 129 T CB 1.708 70.639 68.868 0.105 0.000 1.498 129 T HN 1.533 nan 8.240 nan 0.000 0.494 130 G N 1.027 109.896 108.800 0.115 0.000 2.353 130 G HA2 0.164 4.124 3.960 0.001 0.000 0.615 130 G HA3 0.164 4.124 3.960 0.001 0.000 0.615 130 G C -1.122 173.798 174.900 0.033 0.000 1.280 130 G CA -0.207 44.928 45.100 0.059 0.000 1.000 130 G HN 0.739 nan 8.290 nan 0.000 0.516 131 K N 0.202 120.595 120.400 -0.011 0.000 2.295 131 K HA 0.560 4.880 4.320 0.001 0.000 0.270 131 K C 0.627 177.213 176.600 -0.022 0.000 1.011 131 K CA 0.906 57.183 56.287 -0.016 0.000 0.953 131 K CB 0.587 33.067 32.500 -0.033 0.000 0.956 131 K HN 2.570 nan 8.250 nan 0.000 0.477 132 G N 1.778 110.575 108.800 -0.005 0.000 2.587 132 G HA2 -0.192 3.768 3.960 0.001 0.000 0.686 132 G HA3 -0.192 3.768 3.960 0.001 0.000 0.686 132 G C -0.403 174.517 174.900 0.033 0.000 1.236 132 G CA -0.173 44.931 45.100 0.007 0.000 0.820 132 G HN 0.917 nan 8.290 nan 0.000 0.645 133 N N -1.680 117.042 118.700 0.036 0.000 2.170 133 N HA 0.450 5.190 4.740 0.001 0.000 0.222 133 N C 0.444 175.987 175.510 0.054 0.000 1.218 133 N CA 0.632 53.706 53.050 0.040 0.000 0.889 133 N CB 1.009 39.508 38.487 0.021 0.000 1.083 133 N HN 1.150 nan 8.380 nan 0.000 0.520 134 S N -2.427 113.319 115.700 0.076 0.000 2.618 134 S HA 0.750 5.220 4.470 0.001 0.000 0.277 134 S C 0.656 175.365 174.600 0.182 0.000 1.138 134 S CA -0.171 58.092 58.200 0.105 0.000 0.844 134 S CB 1.572 64.816 63.200 0.074 0.000 1.127 134 S HN 0.487 nan 8.310 nan 0.000 0.474 135 G N 1.279 110.222 108.800 0.238 0.000 2.232 135 G HA2 -0.241 3.719 3.960 0.001 0.000 0.226 135 G HA3 -0.241 3.719 3.960 0.001 0.000 0.226 135 G C 0.686 175.816 174.900 0.383 0.000 0.996 135 G CA 0.335 45.664 45.100 0.382 0.000 0.626 135 G HN 0.736 nan 8.290 nan 0.000 0.509 136 K N 0.102 120.673 120.400 0.286 0.000 2.103 136 K HA 0.065 4.386 4.320 0.001 0.000 0.204 136 K C 2.552 179.170 176.600 0.031 0.000 1.052 136 K CA 1.549 57.914 56.287 0.131 0.000 0.945 136 K CB -0.254 32.335 32.500 0.149 0.000 0.722 136 K HN 0.336 nan 8.250 nan 0.000 0.443 137 T N 1.632 116.252 114.554 0.109 0.000 2.708 137 T HA -0.068 4.282 4.350 0.001 0.000 0.266 137 T C -1.075 173.729 174.700 0.173 0.000 1.037 137 T CA 1.182 63.370 62.100 0.147 0.000 1.146 137 T CB -0.844 68.133 68.868 0.182 0.000 0.865 137 T HN 0.095 nan 8.240 nan 0.000 0.435 138 P HA -0.022 nan 4.420 nan 0.000 0.218 138 P C 1.678 178.965 177.300 -0.022 0.000 1.148 138 P CA 0.522 63.706 63.100 0.141 0.000 0.822 138 P CB -0.130 31.729 31.700 0.266 0.000 0.784 139 L N 0.436 121.566 121.223 -0.155 0.000 2.027 139 L HA -0.105 4.235 4.340 0.001 0.000 0.206 139 L C 2.203 178.855 176.870 -0.363 0.000 1.074 139 L CA 2.178 56.773 54.840 -0.409 0.000 0.745 139 L CB -1.270 40.253 42.059 -0.892 0.000 0.898 139 L HN -0.052 nan 8.230 nan 0.000 0.433 140 V N -2.433 117.303 119.914 -0.296 0.000 2.392 140 V HA -0.289 3.831 4.120 0.001 0.000 0.249 140 V C 2.527 178.371 176.094 -0.418 0.000 1.059 140 V CA 1.697 63.799 62.300 -0.330 0.000 1.051 140 V CB -1.270 30.390 31.823 -0.272 0.000 0.658 140 V HN 0.472 nan 8.190 nan 0.000 0.455 141 H N 0.907 119.840 119.070 -0.229 0.000 2.389 141 H HA 0.099 4.655 4.556 0.001 0.000 0.299 141 H C 2.526 177.615 175.328 -0.398 0.000 1.081 141 H CA 1.875 57.755 56.048 -0.279 0.000 1.345 141 H CB -0.200 29.535 29.762 -0.045 0.000 1.393 141 H HN 0.597 nan 8.280 nan 0.000 0.520 142 A N 0.920 123.618 122.820 -0.204 0.000 1.930 142 A HA -0.110 4.210 4.320 0.001 0.000 0.217 142 A C 2.459 179.792 177.584 -0.419 0.000 1.175 142 A CA 0.962 52.843 52.037 -0.259 0.000 0.627 142 A CB -0.602 18.269 19.000 -0.215 0.000 0.815 142 A HN 0.242 nan 8.150 nan 0.000 0.443 143 L N -0.036 120.912 121.223 -0.459 0.000 2.093 143 L HA 0.040 4.380 4.340 0.001 0.000 0.208 143 L C 2.462 178.977 176.870 -0.591 0.000 1.085 143 L CA 1.902 56.425 54.840 -0.529 0.000 0.755 143 L CB -0.989 40.801 42.059 -0.450 0.000 0.904 143 L HN 0.330 nan 8.230 nan 0.000 0.435 144 G N -1.232 107.151 108.800 -0.695 0.000 2.446 144 G HA2 -0.303 3.657 3.960 0.001 0.000 0.217 144 G HA3 -0.303 3.657 3.960 0.001 0.000 0.217 144 G C 1.526 175.929 174.900 -0.829 0.000 1.168 144 G CA 0.737 45.279 45.100 -0.929 0.000 0.771 144 G HN 0.405 nan 8.290 nan 0.000 0.551 145 E N 1.083 120.818 120.200 -0.775 0.000 2.072 145 E HA -0.048 4.302 4.350 0.001 0.000 0.191 145 E C 2.829 179.242 176.600 -0.311 0.000 0.985 145 E CA 1.166 57.392 56.400 -0.290 0.000 0.801 145 E CB -0.359 29.265 29.700 -0.128 0.000 0.750 145 E HN 0.276 nan 8.360 nan 0.000 0.452 146 A N 1.288 123.786 122.820 -0.536 0.000 1.873 146 A HA -0.104 4.216 4.320 0.001 0.000 0.215 146 A C 2.444 179.657 177.584 -0.619 0.000 1.186 146 A CA 1.214 52.743 52.037 -0.848 0.000 0.616 146 A CB -0.648 17.367 19.000 -1.641 0.000 0.823 146 A HN 0.298 nan 8.150 nan 0.000 0.442 147 L N -0.822 120.081 121.223 -0.533 0.000 2.217 147 L HA -0.031 4.309 4.340 0.001 0.000 0.211 147 L C 2.759 179.511 176.870 -0.197 0.000 1.107 147 L CA 0.760 55.397 54.840 -0.338 0.000 0.783 147 L CB -0.844 41.001 42.059 -0.357 0.000 0.919 147 L HN 0.488 nan 8.230 nan 0.000 0.442 148 G N -0.257 108.436 108.800 -0.178 0.000 2.440 148 G HA2 0.033 3.993 3.960 0.001 0.000 0.218 148 G HA3 0.033 3.993 3.960 0.001 0.000 0.218 148 G C 1.279 176.148 174.900 -0.051 0.000 1.154 148 G CA 0.942 45.998 45.100 -0.072 0.000 0.767 148 G HN 0.532 nan 8.290 nan 0.000 0.552 149 G N 0.559 109.324 108.800 -0.057 0.000 2.620 149 G HA2 -0.410 3.551 3.960 0.001 0.000 0.315 149 G HA3 -0.410 3.551 3.960 0.001 0.000 0.315 149 G C 1.241 176.147 174.900 0.011 0.000 1.179 149 G CA 0.990 46.086 45.100 -0.008 0.000 0.971 149 G HN 0.550 nan 8.290 nan 0.000 0.544 150 K N 1.546 121.954 120.400 0.013 0.000 2.366 150 K HA 0.125 4.446 4.320 0.001 0.000 0.198 150 K C 0.001 176.610 176.600 0.015 0.000 1.044 150 K CA 0.925 57.223 56.287 0.017 0.000 0.973 150 K CB 0.048 32.559 32.500 0.018 0.000 0.767 150 K HN 0.461 nan 8.250 nan 0.000 0.475 151 D N 1.153 121.558 120.400 0.009 0.000 2.228 151 D HA 0.176 4.817 4.640 0.001 0.000 0.247 151 D C -0.323 175.990 176.300 0.022 0.000 0.995 151 D CA -0.427 53.580 54.000 0.012 0.000 0.903 151 D CB 1.357 42.157 40.800 -0.001 0.000 1.205 151 D HN -0.158 nan 8.370 nan 0.000 0.459 152 K N 0.582 120.987 120.400 0.009 0.000 2.319 152 K HA 0.153 4.473 4.320 0.001 0.000 0.265 152 K C -0.251 176.336 176.600 -0.022 0.000 1.000 152 K CA -0.270 55.997 56.287 -0.033 0.000 0.943 152 K CB 0.441 32.879 32.500 -0.103 0.000 0.950 152 K HN 0.417 nan 8.250 nan 0.000 0.485 153 Y N -0.981 119.253 120.300 -0.110 0.000 2.419 153 Y HA 0.624 5.174 4.550 0.000 0.000 0.328 153 Y C -0.513 175.267 175.900 -0.201 0.000 1.162 153 Y CA -1.463 56.548 58.100 -0.148 0.000 1.174 153 Y CB 0.939 39.314 38.460 -0.142 0.000 1.228 153 Y HN 0.474 nan 8.280 nan 0.000 0.473 154 A N 1.943 124.643 122.820 -0.201 0.000 2.301 154 A HA 0.655 4.975 4.320 0.001 0.000 0.312 154 A C -0.583 176.935 177.584 -0.109 0.000 1.182 154 A CA -0.648 51.195 52.037 -0.323 0.000 0.826 154 A CB 0.231 18.972 19.000 -0.432 0.000 1.134 154 A HN 0.811 nan 8.150 nan 0.000 0.501 155 T N 2.172 116.647 114.554 -0.131 0.000 2.770 155 T HA 0.481 4.832 4.350 0.001 0.000 0.283 155 T C -0.432 174.242 174.700 -0.042 0.000 0.988 155 T CA -0.272 61.816 62.100 -0.021 0.000 0.957 155 T CB 1.064 69.969 68.868 0.063 0.000 0.930 155 T HN 0.397 nan 8.240 nan 0.000 0.443 156 V N 5.012 124.922 119.914 -0.007 0.000 2.370 156 V HA 0.470 4.590 4.120 0.001 0.000 0.279 156 V C 0.283 176.405 176.094 0.046 0.000 1.029 156 V CA -0.792 61.524 62.300 0.025 0.000 0.870 156 V CB 1.132 32.993 31.823 0.063 0.000 0.984 156 V HN 0.705 nan 8.190 nan 0.000 0.451 157 R N 4.090 124.559 120.500 -0.051 0.000 2.445 157 R HA 0.668 5.009 4.340 0.001 0.000 0.308 157 R C -1.456 174.818 176.300 -0.044 0.000 0.961 157 R CA -0.500 55.440 56.100 -0.266 0.000 0.862 157 R CB 2.010 31.795 30.300 -0.858 0.000 1.144 157 R HN 0.602 nan 8.270 nan 0.000 0.447 158 F N 0.570 120.456 119.950 -0.106 0.000 2.605 158 F HA 0.390 4.917 4.527 0.001 0.000 0.320 158 F C 0.291 176.118 175.800 0.045 0.000 1.159 158 F CA -0.360 57.562 58.000 -0.130 0.000 0.999 158 F CB 1.963 40.547 39.000 -0.693 0.000 1.258 158 F HN 0.709 nan 8.300 nan 0.000 0.464 159 G N 3.431 111.922 108.800 -0.514 0.000 2.225 159 G HA2 -0.145 3.816 3.960 0.001 0.000 0.264 159 G HA3 -0.145 3.816 3.960 0.001 0.000 0.264 159 G C -0.554 174.158 174.900 -0.313 0.000 1.060 159 G CA 0.172 44.842 45.100 -0.716 0.000 0.833 159 G HN 0.589 nan 8.290 nan 0.000 0.498 160 E N -0.335 119.747 120.200 -0.198 0.000 2.256 160 E HA 0.419 4.769 4.350 0.001 0.000 0.267 160 E C -2.405 173.963 176.600 -0.388 0.000 0.892 160 E CA -2.013 54.167 56.400 -0.367 0.000 0.775 160 E CB 2.280 31.610 29.700 -0.617 0.000 1.207 160 E HN 0.077 nan 8.360 nan 0.000 0.420 161 P HA 0.229 nan 4.420 nan 0.000 0.226 161 P C -0.545 176.627 177.300 -0.214 0.000 1.783 161 P CA 0.218 63.201 63.100 -0.195 0.000 0.980 161 P CB -0.079 31.540 31.700 -0.135 0.000 1.967 162 L N -0.133 120.911 121.223 -0.299 0.000 2.350 162 L HA 0.417 4.758 4.340 0.001 0.000 0.260 162 L C 0.681 177.540 176.870 -0.019 0.000 1.015 162 L CA -1.197 53.509 54.840 -0.223 0.000 0.821 162 L CB 2.078 43.886 42.059 -0.419 0.000 1.370 162 L HN -0.033 nan 8.230 nan 0.000 0.416 163 S N -0.112 115.616 115.700 0.046 0.000 2.552 163 S HA 0.310 4.780 4.470 0.001 0.000 0.289 163 S C 1.091 175.806 174.600 0.191 0.000 1.304 163 S CA 0.249 58.504 58.200 0.093 0.000 1.063 163 S CB 0.845 64.079 63.200 0.056 0.000 0.848 163 S HN 1.189 nan 8.310 nan 0.000 0.499 164 G N 1.488 110.373 108.800 0.142 0.000 2.189 164 G HA2 -0.295 3.665 3.960 0.001 0.000 0.267 164 G HA3 -0.295 3.665 3.960 0.001 0.000 0.267 164 G C -0.108 174.875 174.900 0.139 0.000 0.975 164 G CA 0.453 45.623 45.100 0.116 0.000 0.644 164 G HN 0.857 nan 8.290 nan 0.000 0.537 165 Y N 1.041 121.352 120.300 0.017 0.000 2.436 165 Y HA 0.330 4.880 4.550 0.000 0.000 0.343 165 Y C 1.041 176.964 175.900 0.039 0.000 1.008 165 Y CA -0.253 57.862 58.100 0.025 0.000 1.241 165 Y CB 0.533 38.986 38.460 -0.012 0.000 1.153 165 Y HN 0.312 nan 8.280 nan 0.000 0.521 166 N N 1.455 120.243 118.700 0.147 0.000 2.454 166 N HA -0.053 4.687 4.740 0.001 0.000 0.254 166 N C 0.524 176.177 175.510 0.238 0.000 1.228 166 N CA 0.766 53.928 53.050 0.188 0.000 0.900 166 N CB 0.703 39.309 38.487 0.198 0.000 1.089 166 N HN 0.692 nan 8.380 nan 0.000 0.449 167 T N -1.617 113.057 114.554 0.199 0.000 3.111 167 T HA 0.144 4.495 4.350 0.001 0.000 0.284 167 T C -0.195 174.711 174.700 0.344 0.000 0.983 167 T CA -0.558 61.607 62.100 0.108 0.000 0.900 167 T CB -0.161 68.696 68.868 -0.018 0.000 1.132 167 T HN 0.434 nan 8.240 nan 0.000 0.531 168 D N 0.892 121.525 120.400 0.388 0.000 2.313 168 D HA 0.220 4.861 4.640 0.001 0.000 0.239 168 D C 0.451 176.985 176.300 0.390 0.000 1.142 168 D CA -0.763 53.448 54.000 0.351 0.000 0.847 168 D CB 0.891 41.819 40.800 0.214 0.000 1.082 168 D HN 0.083 nan 8.370 nan 0.000 0.480 169 F N 4.855 124.973 119.950 0.281 0.000 2.154 169 F HA -0.260 4.267 4.527 0.000 0.000 0.301 169 F C 1.596 177.440 175.800 0.074 0.000 1.087 169 F CA 1.466 59.530 58.000 0.106 0.000 1.274 169 F CB 0.113 39.221 39.000 0.181 0.000 1.009 169 F HN 0.365 nan 8.300 nan 0.000 0.485 170 N N -0.008 118.816 118.700 0.207 0.000 2.244 170 N HA -0.124 4.617 4.740 0.001 0.000 0.183 170 N C 1.963 177.475 175.510 0.003 0.000 1.016 170 N CA 1.429 54.546 53.050 0.110 0.000 0.866 170 N CB -0.561 38.033 38.487 0.178 0.000 0.980 170 N HN 0.235 nan 8.380 nan 0.000 0.430 171 V N 0.727 120.657 119.914 0.028 0.000 2.379 171 V HA -0.158 3.962 4.120 0.001 0.000 0.245 171 V C 1.955 178.018 176.094 -0.052 0.000 1.044 171 V CA 0.962 63.271 62.300 0.015 0.000 1.036 171 V CB -0.661 31.204 31.823 0.069 0.000 0.664 171 V HN 0.139 nan 8.190 nan 0.000 0.453 172 F N 1.956 121.672 119.950 -0.390 0.000 2.065 172 F HA -0.247 4.280 4.527 0.001 0.000 0.298 172 F C 2.372 177.851 175.800 -0.536 0.000 1.112 172 F CA 2.323 59.945 58.000 -0.631 0.000 1.212 172 F CB -0.771 37.415 39.000 -1.356 0.000 0.975 172 F HN 0.127 nan 8.300 nan 0.000 0.476 173 V N -1.795 117.724 119.914 -0.657 0.000 2.515 173 V HA -0.217 3.904 4.120 0.001 0.000 0.250 173 V C 2.270 178.168 176.094 -0.327 0.000 1.058 173 V CA 2.178 64.123 62.300 -0.591 0.000 1.064 173 V CB -1.069 30.485 31.823 -0.447 0.000 0.675 173 V HN 0.470 nan 8.190 nan 0.000 0.461 174 D N 0.736 121.041 120.400 -0.159 0.000 2.097 174 D HA -0.255 4.386 4.640 0.001 0.000 0.195 174 D C 1.752 177.924 176.300 -0.214 0.000 0.989 174 D CA 2.012 55.983 54.000 -0.049 0.000 0.827 174 D CB -0.065 40.781 40.800 0.075 0.000 0.966 174 D HN 0.499 nan 8.370 nan 0.000 0.456 175 D N 0.367 120.650 120.400 -0.196 0.000 2.104 175 D HA -0.125 4.515 4.640 0.001 0.000 0.194 175 D C 2.263 178.408 176.300 -0.259 0.000 0.994 175 D CA 0.665 54.557 54.000 -0.181 0.000 0.830 175 D CB -0.333 40.406 40.800 -0.103 0.000 0.959 175 D HN 0.407 nan 8.370 nan 0.000 0.452 176 I N 0.922 121.257 120.570 -0.392 0.000 2.252 176 I HA -0.196 3.974 4.170 0.001 0.000 0.245 176 I C 2.475 178.381 176.117 -0.351 0.000 1.102 176 I CA 0.834 61.899 61.300 -0.392 0.000 1.385 176 I CB -0.214 37.445 38.000 -0.569 0.000 1.064 176 I HN -0.088 nan 8.210 nan 0.000 0.414 177 A N 1.114 123.657 122.820 -0.462 0.000 1.865 177 A HA -0.272 4.049 4.320 0.001 0.000 0.217 177 A C 2.456 179.714 177.584 -0.543 0.000 1.191 177 A CA 2.075 53.745 52.037 -0.611 0.000 0.623 177 A CB -0.723 17.633 19.000 -1.073 0.000 0.826 177 A HN 0.377 nan 8.150 nan 0.000 0.444 178 R N -0.366 119.829 120.500 -0.508 0.000 2.091 178 R HA -0.111 4.230 4.340 0.001 0.000 0.238 178 R C 2.280 178.521 176.300 -0.099 0.000 1.136 178 R CA 1.623 57.552 56.100 -0.286 0.000 0.959 178 R CB -0.478 29.709 30.300 -0.190 0.000 0.856 178 R HN 0.424 nan 8.270 nan 0.000 0.437 179 A N 0.976 123.753 122.820 -0.071 0.000 1.883 179 A HA -0.182 4.138 4.320 0.001 0.000 0.217 179 A C 2.253 179.902 177.584 0.108 0.000 1.186 179 A CA 1.790 53.867 52.037 0.066 0.000 0.624 179 A CB -0.477 18.511 19.000 -0.020 0.000 0.822 179 A HN 0.404 nan 8.150 nan 0.000 0.444 180 M N -0.900 118.719 119.600 0.031 0.000 2.254 180 M HA 0.002 4.482 4.480 0.001 0.000 0.265 180 M C 1.957 178.387 176.300 0.216 0.000 1.066 180 M CA 0.965 56.350 55.300 0.141 0.000 1.123 180 M CB -0.360 32.301 32.600 0.102 0.000 1.388 180 M HN 0.350 nan 8.290 nan 0.000 0.425 181 L N -0.442 120.839 121.223 0.097 0.000 2.217 181 L HA -0.178 4.162 4.340 0.001 0.000 0.211 181 L C 1.963 178.843 176.870 0.016 0.000 1.107 181 L CA 1.194 56.090 54.840 0.093 0.000 0.783 181 L CB -0.165 41.886 42.059 -0.013 0.000 0.919 181 L HN 0.406 nan 8.230 nan 0.000 0.442 182 Q N -2.368 117.427 119.800 -0.009 0.000 2.185 182 Q HA 0.219 4.560 4.340 0.001 0.000 0.234 182 Q C -0.431 175.285 176.000 -0.473 0.000 0.819 182 Q CA 0.017 55.677 55.803 -0.238 0.000 0.961 182 Q CB 1.262 29.800 28.738 -0.334 0.000 1.140 182 Q HN 0.433 nan 8.270 nan 0.000 0.492 183 H N -0.806 118.403 119.070 0.230 0.000 2.894 183 H HA 0.254 4.811 4.556 0.001 0.000 0.367 183 H C -0.079 175.173 175.328 -0.127 0.000 1.144 183 H CA -0.432 55.667 56.048 0.085 0.000 1.180 183 H CB 1.925 31.683 29.762 -0.007 0.000 1.758 183 H HN -0.048 nan 8.280 nan 0.000 0.541 184 R N 1.318 121.460 120.500 -0.597 0.000 2.153 184 R HA 0.112 4.452 4.340 0.001 0.000 0.218 184 R C -0.358 175.746 176.300 -0.326 0.000 1.072 184 R CA 0.665 56.161 56.100 -1.005 0.000 0.990 184 R CB 0.488 29.998 30.300 -1.316 0.000 0.889 184 R HN 0.233 nan 8.270 nan 0.000 0.452 185 V N 2.006 121.823 119.914 -0.163 0.000 2.483 185 V HA 0.415 4.535 4.120 0.001 0.000 0.297 185 V C -0.668 175.422 176.094 -0.007 0.000 1.027 185 V CA -0.695 61.556 62.300 -0.082 0.000 0.855 185 V CB 1.809 33.580 31.823 -0.086 0.000 0.995 185 V HN 0.083 nan 8.190 nan 0.000 0.424 186 I N 4.581 125.140 120.570 -0.018 0.000 2.533 186 I HA 0.567 4.738 4.170 0.001 0.000 0.290 186 I C -0.752 175.347 176.117 -0.030 0.000 1.056 186 I CA -0.840 60.459 61.300 -0.003 0.000 1.057 186 I CB 2.457 40.455 38.000 -0.004 0.000 1.240 186 I HN 0.273 nan 8.210 nan 0.000 0.423 187 V N 6.718 126.625 119.914 -0.011 0.000 2.459 187 V HA 0.499 4.619 4.120 0.001 0.000 0.295 187 V C -0.151 175.926 176.094 -0.029 0.000 1.029 187 V CA -0.496 61.754 62.300 -0.083 0.000 0.874 187 V CB 2.091 33.795 31.823 -0.198 0.000 0.985 187 V HN 0.456 nan 8.190 nan 0.000 0.438 188 I N 3.821 124.391 120.570 -0.000 0.000 2.362 188 I HA 0.431 4.602 4.170 0.001 0.000 0.289 188 I C -0.957 175.220 176.117 0.100 0.000 0.994 188 I CA -0.260 61.102 61.300 0.103 0.000 1.158 188 I CB 1.751 39.863 38.000 0.186 0.000 1.315 188 I HN 0.510 nan 8.210 nan 0.000 0.451 189 D N 5.356 125.838 120.400 0.136 0.000 2.440 189 D HA 0.443 5.084 4.640 0.001 0.000 0.252 189 D C -0.667 175.787 176.300 0.257 0.000 1.180 189 D CA 0.020 54.129 54.000 0.181 0.000 0.894 189 D CB 1.231 42.164 40.800 0.223 0.000 1.111 189 D HN 0.592 nan 8.370 nan 0.000 0.544 190 S N 1.964 117.783 115.700 0.198 0.000 2.840 190 S HA 0.456 4.926 4.470 0.001 0.000 0.307 190 S C 0.428 175.125 174.600 0.161 0.000 1.180 190 S CA -0.784 57.506 58.200 0.151 0.000 0.846 190 S CB 0.710 63.971 63.200 0.102 0.000 1.233 190 S HN 0.231 nan 8.310 nan 0.000 0.548 191 L N 0.930 122.248 121.223 0.157 0.000 2.611 191 L HA 0.339 4.680 4.340 0.001 0.000 0.229 191 L C 2.276 179.228 176.870 0.137 0.000 1.137 191 L CA 0.023 54.980 54.840 0.195 0.000 0.901 191 L CB -0.383 41.786 42.059 0.183 0.000 1.098 191 L HN 0.822 nan 8.230 nan 0.000 0.456 192 K N 1.065 121.502 120.400 0.062 0.000 2.020 192 K HA -0.207 4.114 4.320 0.001 0.000 0.212 192 K C 1.471 178.081 176.600 0.017 0.000 1.050 192 K CA 1.962 58.261 56.287 0.019 0.000 0.929 192 K CB 0.133 32.612 32.500 -0.036 0.000 0.714 192 K HN 0.255 nan 8.250 nan 0.000 0.443 193 N N 0.058 118.730 118.700 -0.047 0.000 2.467 193 N HA -0.030 4.710 4.740 0.001 0.000 0.184 193 N C 1.365 177.005 175.510 0.217 0.000 1.106 193 N CA 0.328 53.365 53.050 -0.022 0.000 0.892 193 N CB 0.264 38.568 38.487 -0.304 0.000 0.969 193 N HN 0.015 nan 8.380 nan 0.000 0.454 194 V N 1.207 121.314 119.914 0.323 0.000 2.232 194 V HA -0.054 4.066 4.120 0.001 0.000 0.239 194 V C 1.449 177.684 176.094 0.235 0.000 1.040 194 V CA 1.003 63.540 62.300 0.395 0.000 0.996 194 V CB -0.199 31.899 31.823 0.458 0.000 0.638 194 V HN 0.096 nan 8.190 nan 0.000 0.453 208 S N 4.777 120.433 115.700 -0.073 0.000 2.593 208 S HA 0.367 4.837 4.470 0.001 0.000 0.269 208 S C 1.032 175.588 174.600 -0.073 0.000 1.334 208 S CA -0.374 57.755 58.200 -0.119 0.000 1.015 208 S CB 1.560 64.609 63.200 -0.253 0.000 0.912 208 S HN 0.732 nan 8.310 nan 0.000 0.541 209 R N 1.318 121.786 120.500 -0.054 0.000 2.083 209 R HA -0.067 4.274 4.340 0.001 0.000 0.237 209 R C 2.565 178.891 176.300 0.045 0.000 1.137 209 R CA 1.581 57.693 56.100 0.020 0.000 0.951 209 R CB -1.202 29.106 30.300 0.013 0.000 0.851 209 R HN 0.889 nan 8.270 nan 0.000 0.434 210 G N 0.323 109.086 108.800 -0.061 0.000 2.422 210 G HA2 -0.259 3.701 3.960 0.001 0.000 0.218 210 G HA3 -0.259 3.701 3.960 0.001 0.000 0.218 210 G C 1.499 176.403 174.900 0.006 0.000 1.146 210 G CA 0.790 45.888 45.100 -0.003 0.000 0.769 210 G HN 0.427 nan 8.290 nan 0.000 0.547 211 A N 0.163 122.790 122.820 -0.322 0.000 1.898 211 A HA 0.134 4.454 4.320 0.001 0.000 0.216 211 A C 2.154 179.853 177.584 0.192 0.000 1.181 211 A CA 1.372 53.394 52.037 -0.025 0.000 0.620 211 A CB -0.492 18.448 19.000 -0.100 0.000 0.819 211 A HN 0.323 nan 8.150 nan 0.000 0.442 212 F N 1.221 121.177 119.950 0.011 0.000 2.146 212 F HA -0.121 4.406 4.527 0.000 0.000 0.298 212 F C 1.764 177.601 175.800 0.062 0.000 1.096 212 F CA 1.721 59.744 58.000 0.039 0.000 1.275 212 F CB -0.240 38.770 39.000 0.015 0.000 1.008 212 F HN 0.234 nan 8.300 nan 0.000 0.480 213 D N 0.271 120.747 120.400 0.127 0.000 2.116 213 D HA -0.218 4.422 4.640 0.001 0.000 0.193 213 D C 2.277 178.586 176.300 0.014 0.000 0.998 213 D CA 1.388 55.420 54.000 0.054 0.000 0.836 213 D CB -0.744 40.123 40.800 0.111 0.000 0.951 213 D HN 0.259 nan 8.370 nan 0.000 0.449 214 L N 0.315 121.599 121.223 0.102 0.000 1.989 214 L HA -0.151 4.189 4.340 0.001 0.000 0.211 214 L C 2.104 178.978 176.870 0.008 0.000 1.071 214 L CA 1.384 56.272 54.840 0.081 0.000 0.749 214 L CB -0.673 41.517 42.059 0.218 0.000 0.890 214 L HN 0.054 nan 8.230 nan 0.000 0.431 215 L N -1.217 119.999 121.223 -0.010 0.000 2.141 215 L HA -0.110 4.231 4.340 0.001 0.000 0.209 215 L C 2.471 179.265 176.870 -0.126 0.000 1.094 215 L CA 1.707 56.517 54.840 -0.051 0.000 0.763 215 L CB -0.891 41.141 42.059 -0.045 0.000 0.908 215 L HN 0.301 nan 8.230 nan 0.000 0.437 216 S N -0.377 115.188 115.700 -0.224 0.000 2.402 216 S HA -0.103 4.367 4.470 0.001 0.000 0.229 216 S C 1.279 175.826 174.600 -0.089 0.000 1.021 216 S CA 1.326 59.400 58.200 -0.210 0.000 0.974 216 S CB -0.149 62.871 63.200 -0.300 0.000 0.800 216 S HN 0.531 nan 8.310 nan 0.000 0.484 217 D N 0.703 121.067 120.400 -0.060 0.000 2.394 217 D HA 0.250 4.890 4.640 0.001 0.000 0.226 217 D C 1.765 178.054 176.300 -0.018 0.000 0.990 217 D CA 0.217 54.200 54.000 -0.029 0.000 0.902 217 D CB -0.258 40.522 40.800 -0.033 0.000 1.038 217 D HN 0.290 nan 8.370 nan 0.000 0.499 218 I N 1.434 121.987 120.570 -0.028 0.000 2.226 218 I HA -0.132 4.038 4.170 0.001 0.000 0.245 218 I C 2.477 178.607 176.117 0.021 0.000 1.100 218 I CA 1.369 62.654 61.300 -0.026 0.000 1.374 218 I CB -0.488 37.485 38.000 -0.045 0.000 1.057 218 I HN 0.021 nan 8.210 nan 0.000 0.413 219 G N 0.773 109.589 108.800 0.026 0.000 2.476 219 G HA2 -0.295 3.665 3.960 0.001 0.000 0.218 219 G HA3 -0.295 3.665 3.960 0.001 0.000 0.218 219 G C 1.865 176.813 174.900 0.080 0.000 1.164 219 G CA 0.984 46.113 45.100 0.047 0.000 0.768 219 G HN 0.500 nan 8.290 nan 0.000 0.560 220 A N 0.421 123.289 122.820 0.079 0.000 1.902 220 A HA 0.048 4.368 4.320 0.001 0.000 0.217 220 A C 2.498 180.208 177.584 0.210 0.000 1.181 220 A CA 1.858 53.967 52.037 0.121 0.000 0.623 220 A CB -0.362 18.698 19.000 0.100 0.000 0.818 220 A HN 0.394 nan 8.150 nan 0.000 0.443 221 M N -0.517 119.199 119.600 0.193 0.000 2.080 221 M HA -0.178 4.302 4.480 0.001 0.000 0.260 221 M C 2.558 179.150 176.300 0.486 0.000 1.068 221 M CA 1.633 57.132 55.300 0.333 0.000 1.109 221 M CB -0.448 32.153 32.600 0.002 0.000 1.342 221 M HN 0.483 nan 8.290 nan 0.000 0.405 222 A N 0.256 123.238 122.820 0.270 0.000 1.898 222 A HA -0.019 4.302 4.320 0.001 0.000 0.216 222 A C 2.372 180.110 177.584 0.257 0.000 1.181 222 A CA 1.826 54.016 52.037 0.254 0.000 0.620 222 A CB -0.983 18.108 19.000 0.152 0.000 0.819 222 A HN 0.496 nan 8.150 nan 0.000 0.442 223 A N -0.437 122.507 122.820 0.207 0.000 1.902 223 A HA -0.090 4.231 4.320 0.001 0.000 0.217 223 A C 2.430 180.150 177.584 0.226 0.000 1.181 223 A CA 2.115 54.257 52.037 0.175 0.000 0.623 223 A CB -0.899 18.166 19.000 0.108 0.000 0.818 223 A HN 0.453 nan 8.150 nan 0.000 0.443 224 S N -0.753 115.103 115.700 0.259 0.000 2.370 224 S HA -0.177 4.293 4.470 0.001 0.000 0.226 224 S C 2.094 176.822 174.600 0.212 0.000 1.033 224 S CA 1.736 60.085 58.200 0.249 0.000 1.011 224 S CB -0.286 63.045 63.200 0.219 0.000 0.852 224 S HN 0.642 nan 8.310 nan 0.000 0.457 225 R N 0.944 121.529 120.500 0.142 0.000 2.148 225 R HA 0.081 4.421 4.340 0.001 0.000 0.223 225 R C 1.363 177.801 176.300 0.231 0.000 1.088 225 R CA 1.253 57.352 56.100 -0.002 0.000 0.985 225 R CB -0.609 29.794 30.300 0.172 0.000 0.880 225 R HN 0.413 nan 8.270 nan 0.000 0.451 226 G N -0.645 108.423 108.800 0.446 0.000 2.136 226 G HA2 -0.288 3.672 3.960 0.001 0.000 0.242 226 G HA3 -0.288 3.672 3.960 0.001 0.000 0.242 226 G C 0.297 175.437 174.900 0.400 0.000 0.989 226 G CA 0.333 45.738 45.100 0.508 0.000 0.682 226 G HN 0.612 nan 8.290 nan 0.000 0.522 227 C N -1.038 118.474 119.300 0.353 0.000 2.335 227 C HA 0.902 5.362 4.460 0.001 0.000 0.363 227 C C 0.824 175.886 174.990 0.120 0.000 1.198 227 C CA -0.925 58.207 59.018 0.190 0.000 2.279 227 C CB 1.773 29.660 27.740 0.244 0.000 2.334 227 C HN 0.995 nan 8.230 nan 0.000 0.559 228 V N 2.220 122.157 119.914 0.039 0.000 2.495 228 V HA 0.683 4.803 4.120 0.001 0.000 0.298 228 V C -0.594 175.503 176.094 0.004 0.000 1.031 228 V CA -0.239 62.078 62.300 0.028 0.000 0.871 228 V CB 1.803 33.629 31.823 0.005 0.000 0.988 228 V HN 0.912 nan 8.190 nan 0.000 0.432 229 V N 8.229 128.150 119.914 0.011 0.000 2.357 229 V HA 0.503 4.623 4.120 0.001 0.000 0.284 229 V C -0.143 175.938 176.094 -0.022 0.000 1.018 229 V CA -0.358 61.938 62.300 -0.007 0.000 0.841 229 V CB 1.469 33.293 31.823 0.002 0.000 0.991 229 V HN 0.720 nan 8.190 nan 0.000 0.437 230 I N 4.776 125.312 120.570 -0.056 0.000 2.330 230 I HA 0.692 4.862 4.170 0.001 0.000 0.286 230 I C 0.363 176.440 176.117 -0.066 0.000 1.025 230 I CA -0.219 61.030 61.300 -0.085 0.000 1.197 230 I CB 1.388 39.287 38.000 -0.167 0.000 1.358 230 I HN 0.643 nan 8.210 nan 0.000 0.467 231 A N 4.496 127.301 122.820 -0.024 0.000 2.331 231 A HA 0.650 4.971 4.320 0.001 0.000 0.320 231 A C -0.233 177.363 177.584 0.021 0.000 1.138 231 A CA -0.498 51.554 52.037 0.024 0.000 0.790 231 A CB 1.571 20.615 19.000 0.073 0.000 1.206 231 A HN 0.557 nan 8.150 nan 0.000 0.470 232 S N 0.999 116.720 115.700 0.034 0.000 2.565 232 S HA 0.575 5.045 4.470 0.001 0.000 0.274 232 S C -0.753 173.892 174.600 0.076 0.000 1.309 232 S CA -0.209 58.017 58.200 0.044 0.000 1.043 232 S CB 0.357 63.589 63.200 0.052 0.000 0.939 232 S HN 1.150 nan 8.310 nan 0.000 0.504 233 L N 5.545 126.816 121.223 0.080 0.000 2.491 233 L HA 0.553 4.893 4.340 0.001 0.000 0.267 233 L C -1.136 175.784 176.870 0.085 0.000 0.971 233 L CA -0.364 54.526 54.840 0.084 0.000 0.857 233 L CB 1.636 43.746 42.059 0.085 0.000 1.226 233 L HN 0.559 nan 8.230 nan 0.000 0.408 234 N N 5.480 124.223 118.700 0.073 0.000 2.529 234 N HA 0.438 5.178 4.740 0.001 0.000 0.278 234 N C -2.504 173.038 175.510 0.054 0.000 1.146 234 N CA -1.541 51.549 53.050 0.066 0.000 0.980 234 N CB 1.069 39.586 38.487 0.050 0.000 1.124 234 N HN 0.404 nan 8.380 nan 0.000 0.458 235 P HA 0.018 nan 4.420 nan 0.000 0.269 235 P C 0.502 177.818 177.300 0.028 0.000 1.263 235 P CA 0.059 63.182 63.100 0.037 0.000 0.813 235 P CB 0.462 32.182 31.700 0.032 0.000 0.868 236 T N 1.636 116.205 114.554 0.025 0.000 2.951 236 T HA -0.016 4.334 4.350 0.001 0.000 0.268 236 T C 1.010 175.717 174.700 0.012 0.000 1.073 236 T CA 0.939 63.047 62.100 0.015 0.000 1.134 236 T CB -0.004 68.871 68.868 0.011 0.000 0.884 236 T HN 0.368 nan 8.240 nan 0.000 0.479 237 S N 1.863 117.572 115.700 0.016 0.000 2.632 237 S HA 0.183 4.654 4.470 0.001 0.000 0.254 237 S C 0.721 175.327 174.600 0.011 0.000 1.291 237 S CA -0.792 57.416 58.200 0.013 0.000 0.974 237 S CB 0.057 63.267 63.200 0.016 0.000 1.016 237 S HN 0.538 nan 8.310 nan 0.000 0.579 238 N N 1.677 120.383 118.700 0.009 0.000 2.240 238 N HA 0.020 4.760 4.740 0.001 0.000 0.250 238 N C -0.238 175.276 175.510 0.006 0.000 1.316 238 N CA 0.021 53.075 53.050 0.006 0.000 0.894 238 N CB 0.005 38.495 38.487 0.004 0.000 1.101 238 N HN 0.503 nan 8.380 nan 0.000 0.491 239 D N -0.397 120.005 120.400 0.003 0.000 2.395 239 D HA 0.022 4.662 4.640 0.001 0.000 0.226 239 D C 0.697 176.996 176.300 -0.001 0.000 1.146 239 D CA 0.028 54.028 54.000 0.000 0.000 0.830 239 D CB -0.134 40.663 40.800 -0.004 0.000 0.958 239 D HN 0.432 nan 8.370 nan 0.000 0.501 240 D N 1.475 121.876 120.400 0.002 0.000 1.966 240 D HA -0.128 4.513 4.640 0.001 0.000 0.256 240 D C 1.219 177.520 176.300 0.002 0.000 0.991 240 D CA 1.342 55.343 54.000 0.001 0.000 0.928 240 D CB 0.461 41.263 40.800 0.003 0.000 1.166 240 D HN 0.021 nan 8.370 nan 0.000 0.469 241 K N -2.083 118.321 120.400 0.006 0.000 2.055 241 K HA 0.096 4.416 4.320 0.001 0.000 0.128 241 K C 0.788 177.395 176.600 0.010 0.000 1.918 241 K CA 0.457 56.748 56.287 0.007 0.000 0.985 241 K CB -0.421 32.082 32.500 0.004 0.000 1.971 241 K HN 0.155 nan 8.250 nan 0.000 0.385 242 I N -0.139 120.439 120.570 0.013 0.000 4.557 242 I HA -0.528 3.642 4.170 0.001 0.000 0.077 242 I C 1.761 177.890 176.117 0.019 0.000 0.630 242 I CA 2.409 63.718 61.300 0.016 0.000 0.724 242 I CB -2.039 35.969 38.000 0.013 0.000 0.656 242 I HN 0.160 nan 8.210 nan 0.000 0.183 243 V N 0.919 120.842 119.914 0.015 0.000 2.282 243 V HA -0.249 3.871 4.120 0.001 0.000 0.249 243 V C 2.569 178.675 176.094 0.019 0.000 1.057 243 V CA 2.479 64.789 62.300 0.017 0.000 1.032 243 V CB -0.578 31.250 31.823 0.009 0.000 0.645 243 V HN 0.439 nan 8.190 nan 0.000 0.447 244 E N -0.366 119.843 120.200 0.015 0.000 2.106 244 E HA -0.161 4.189 4.350 0.001 0.000 0.192 244 E C 2.129 178.741 176.600 0.021 0.000 0.984 244 E CA 0.884 57.294 56.400 0.015 0.000 0.806 244 E CB -0.333 29.373 29.700 0.011 0.000 0.750 244 E HN 0.373 nan 8.360 nan 0.000 0.458 245 L N 0.337 121.573 121.223 0.023 0.000 2.046 245 L HA -0.152 4.188 4.340 0.001 0.000 0.208 245 L C 2.473 179.364 176.870 0.035 0.000 1.077 245 L CA 1.077 55.934 54.840 0.028 0.000 0.747 245 L CB -0.958 41.117 42.059 0.028 0.000 0.896 245 L HN -0.037 nan 8.230 nan 0.000 0.432 246 V N -0.768 119.168 119.914 0.037 0.000 2.343 246 V HA -0.303 3.818 4.120 0.001 0.000 0.247 246 V C 2.499 178.620 176.094 0.044 0.000 1.051 246 V CA 1.571 63.897 62.300 0.044 0.000 1.036 246 V CB -0.564 31.286 31.823 0.046 0.000 0.654 246 V HN 0.429 nan 8.190 nan 0.000 0.451 247 K N -0.091 120.331 120.400 0.037 0.000 2.032 247 K HA -0.239 4.081 4.320 0.001 0.000 0.209 247 K C 2.192 178.811 176.600 0.031 0.000 1.048 247 K CA 2.013 58.321 56.287 0.035 0.000 0.927 247 K CB -0.220 32.296 32.500 0.027 0.000 0.712 247 K HN 0.567 nan 8.250 nan 0.000 0.441 248 E N 0.329 120.547 120.200 0.029 0.000 2.031 248 E HA -0.202 4.148 4.350 0.001 0.000 0.193 248 E C 2.050 178.670 176.600 0.033 0.000 0.994 248 E CA 1.250 57.666 56.400 0.028 0.000 0.800 248 E CB -0.146 29.570 29.700 0.027 0.000 0.752 248 E HN 0.341 nan 8.360 nan 0.000 0.447 249 A N 0.817 123.661 122.820 0.041 0.000 1.902 249 A HA -0.191 4.129 4.320 0.001 0.000 0.217 249 A C 2.333 179.942 177.584 0.042 0.000 1.181 249 A CA 1.778 53.844 52.037 0.048 0.000 0.623 249 A CB -0.466 18.571 19.000 0.062 0.000 0.818 249 A HN 0.132 nan 8.150 nan 0.000 0.443 250 S N -0.925 114.801 115.700 0.043 0.000 2.355 250 S HA -0.129 4.341 4.470 0.001 0.000 0.222 250 S C 2.109 176.727 174.600 0.030 0.000 1.031 250 S CA 1.113 59.338 58.200 0.041 0.000 0.993 250 S CB -0.354 62.874 63.200 0.048 0.000 0.859 250 S HN 0.625 nan 8.310 nan 0.000 0.453 251 R N 1.281 121.797 120.500 0.026 0.000 2.083 251 R HA -0.113 4.228 4.340 0.001 0.000 0.237 251 R C 2.354 178.661 176.300 0.012 0.000 1.137 251 R CA 1.531 57.641 56.100 0.017 0.000 0.951 251 R CB -0.542 29.766 30.300 0.014 0.000 0.851 251 R HN 0.400 nan 8.270 nan 0.000 0.434 252 A N 0.540 123.369 122.820 0.016 0.000 2.015 252 A HA -0.128 4.193 4.320 0.001 0.000 0.219 252 A C 1.169 178.758 177.584 0.008 0.000 1.163 252 A CA 1.631 53.676 52.037 0.013 0.000 0.646 252 A CB -0.259 18.752 19.000 0.020 0.000 0.806 252 A HN 0.507 nan 8.150 nan 0.000 0.448 253 N N -0.566 118.139 118.700 0.008 0.000 2.238 253 N HA 0.153 4.893 4.740 0.001 0.000 0.222 253 N C -0.308 175.205 175.510 0.005 0.000 1.133 253 N CA 0.520 53.569 53.050 -0.003 0.000 0.854 253 N CB 0.661 39.139 38.487 -0.016 0.000 1.041 253 N HN 0.444 nan 8.380 nan 0.000 0.510 254 S N -2.582 113.125 115.700 0.011 0.000 2.632 254 S HA 0.420 4.891 4.470 0.001 0.000 0.289 254 S C 0.712 175.318 174.600 0.010 0.000 1.115 254 S CA -0.694 57.515 58.200 0.015 0.000 0.889 254 S CB 1.763 64.975 63.200 0.021 0.000 1.116 254 S HN -0.039 nan 8.310 nan 0.000 0.486 255 T N 1.404 115.967 114.554 0.014 0.000 2.894 255 T HA 0.218 4.569 4.350 0.001 0.000 0.258 255 T C 0.440 175.137 174.700 -0.005 0.000 1.043 255 T CA 0.711 62.815 62.100 0.006 0.000 1.141 255 T CB -0.223 68.659 68.868 0.024 0.000 0.873 255 T HN 0.634 nan 8.240 nan 0.000 0.449 256 S N 0.548 116.256 115.700 0.013 0.000 2.570 256 S HA 0.726 5.196 4.470 0.001 0.000 0.286 256 S C -1.476 173.132 174.600 0.014 0.000 1.099 256 S CA -0.812 57.395 58.200 0.011 0.000 0.913 256 S CB 2.421 65.649 63.200 0.046 0.000 1.085 256 S HN 0.192 nan 8.310 nan 0.000 0.480 257 L N 2.504 123.730 121.223 0.006 0.000 2.365 257 L HA 0.763 5.103 4.340 0.001 0.000 0.273 257 L C -1.489 175.394 176.870 0.021 0.000 1.000 257 L CA -0.480 54.370 54.840 0.018 0.000 0.819 257 L CB 1.739 43.808 42.059 0.016 0.000 1.284 257 L HN 0.505 nan 8.230 nan 0.000 0.418 258 V N 6.211 126.153 119.914 0.047 0.000 2.444 258 V HA 0.550 4.671 4.120 0.001 0.000 0.294 258 V C -0.217 176.005 176.094 0.213 0.000 1.022 258 V CA -0.486 61.867 62.300 0.087 0.000 0.850 258 V CB 1.446 33.274 31.823 0.009 0.000 0.992 258 V HN 0.704 nan 8.190 nan 0.000 0.426 259 I N 2.089 122.817 120.570 0.264 0.000 2.608 259 I HA 0.807 4.978 4.170 0.001 0.000 0.295 259 I C 0.375 176.599 176.117 0.178 0.000 1.049 259 I CA -0.546 60.898 61.300 0.240 0.000 1.063 259 I CB 2.400 40.453 38.000 0.089 0.000 1.248 259 I HN 0.577 nan 8.210 nan 0.000 0.424 260 S N 3.264 118.897 115.700 -0.112 0.000 2.589 260 S HA 0.594 5.064 4.470 0.001 0.000 0.265 260 S C 0.276 174.655 174.600 -0.368 0.000 1.342 260 S CA 0.128 57.897 58.200 -0.719 0.000 1.005 260 S CB 1.120 63.849 63.200 -0.785 0.000 0.909 260 S HN 0.953 nan 8.310 nan 0.000 0.555 261 T N -2.292 112.016 114.554 -0.409 0.000 2.831 261 T HA 0.471 4.821 4.350 0.001 0.000 0.287 261 T C -0.240 174.341 174.700 -0.198 0.000 1.070 261 T CA -0.775 61.189 62.100 -0.225 0.000 1.010 261 T CB 1.033 69.799 68.868 -0.169 0.000 1.264 261 T HN 0.375 nan 8.240 nan 0.000 0.532 262 D N 0.058 120.383 120.400 -0.124 0.000 2.363 262 D HA 0.130 4.770 4.640 0.001 0.000 0.220 262 D C 0.425 176.672 176.300 -0.088 0.000 0.994 262 D CA 0.444 54.387 54.000 -0.095 0.000 0.890 262 D CB -0.017 40.746 40.800 -0.062 0.000 0.906 262 D HN 0.332 nan 8.370 nan 0.000 0.530 263 V N 2.034 121.888 119.914 -0.100 0.000 2.406 263 V HA 0.046 4.167 4.120 0.001 0.000 0.272 263 V C 0.075 176.110 176.094 -0.099 0.000 1.043 263 V CA -0.894 61.361 62.300 -0.075 0.000 0.915 263 V CB 1.333 33.123 31.823 -0.053 0.000 0.988 263 V HN -0.097 nan 8.190 nan 0.000 0.466 264 D N 4.204 124.569 120.400 -0.059 0.000 2.581 264 D HA 0.313 4.953 4.640 0.001 0.000 0.238 264 D C 1.230 177.508 176.300 -0.037 0.000 1.145 264 D CA 2.017 55.992 54.000 -0.040 0.000 0.866 264 D CB 0.686 41.492 40.800 0.011 0.000 1.151 264 D HN 0.975 nan 8.370 nan 0.000 0.500 265 G N 2.637 111.402 108.800 -0.059 0.000 2.205 265 G HA2 -0.319 3.641 3.960 0.001 0.000 0.261 265 G HA3 -0.319 3.641 3.960 0.001 0.000 0.261 265 G C 0.397 175.294 174.900 -0.004 0.000 0.980 265 G CA 0.313 45.413 45.100 -0.000 0.000 0.632 265 G HN 0.587 nan 8.290 nan 0.000 0.533 266 E N -0.350 119.761 120.200 -0.148 0.000 2.216 266 E HA 0.556 4.906 4.350 0.001 0.000 0.279 266 E C -0.689 175.738 176.600 -0.288 0.000 0.997 266 E CA -1.048 55.299 56.400 -0.088 0.000 0.817 266 E CB 0.648 30.308 29.700 -0.065 0.000 1.096 266 E HN 0.290 nan 8.360 nan 0.000 0.393 267 W N 2.040 123.319 121.300 -0.035 0.000 2.936 267 W HA 0.317 4.977 4.660 0.000 0.000 0.338 267 W C -0.501 175.980 176.519 -0.064 0.000 1.121 267 W CA -0.680 56.639 57.345 -0.043 0.000 1.209 267 W CB 1.567 31.000 29.460 -0.044 0.000 1.420 267 W HN 0.411 nan 8.180 nan 0.000 0.516 268 Q N 1.449 121.334 119.800 0.142 0.000 2.293 268 Q HA 0.623 4.964 4.340 0.001 0.000 0.261 268 Q C -1.244 174.735 176.000 -0.034 0.000 0.960 268 Q CA -0.502 55.307 55.803 0.011 0.000 0.882 268 Q CB 1.576 30.309 28.738 -0.007 0.000 1.275 268 Q HN 0.400 nan 8.270 nan 0.000 0.445 269 V N 5.431 125.208 119.914 -0.229 0.000 2.398 269 V HA 0.389 4.510 4.120 0.001 0.000 0.286 269 V C -0.787 175.163 176.094 -0.240 0.000 1.026 269 V CA -0.725 61.407 62.300 -0.280 0.000 0.868 269 V CB 1.193 32.666 31.823 -0.583 0.000 0.982 269 V HN 0.640 nan 8.190 nan 0.000 0.443 270 L N 4.633 125.787 121.223 -0.114 0.000 2.316 270 L HA 0.586 4.926 4.340 0.001 0.000 0.280 270 L C 0.230 177.057 176.870 -0.070 0.000 1.006 270 L CA 0.087 54.879 54.840 -0.081 0.000 0.836 270 L CB 1.795 43.827 42.059 -0.046 0.000 1.221 270 L HN 0.581 nan 8.230 nan 0.000 0.418 271 T N 2.320 116.820 114.554 -0.091 0.000 2.779 271 T HA 0.455 4.805 4.350 0.001 0.000 0.280 271 T C 0.152 174.744 174.700 -0.181 0.000 0.987 271 T CA -0.696 61.331 62.100 -0.122 0.000 0.966 271 T CB 0.931 69.711 68.868 -0.147 0.000 0.933 271 T HN 0.348 nan 8.240 nan 0.000 0.442 272 R N 2.151 122.556 120.500 -0.158 0.000 2.248 272 R HA 0.224 4.564 4.340 0.001 0.000 0.337 272 R C 1.610 177.731 176.300 -0.298 0.000 1.085 272 R CA -0.205 55.790 56.100 -0.175 0.000 0.934 272 R CB 0.190 30.432 30.300 -0.096 0.000 1.034 272 R HN 0.781 nan 8.270 nan 0.000 0.465 273 T N -0.808 113.482 114.554 -0.441 0.000 3.113 273 T HA 0.204 4.555 4.350 0.001 0.000 0.256 273 T C 0.919 175.395 174.700 -0.375 0.000 1.131 273 T CA 0.331 61.973 62.100 -0.762 0.000 1.074 273 T CB 0.356 68.643 68.868 -0.968 0.000 0.944 273 T HN 0.658 nan 8.240 nan 0.000 0.516 274 G N 0.467 109.146 108.800 -0.202 0.000 2.337 274 G HA2 0.258 4.219 3.960 0.001 0.000 0.298 274 G HA3 0.258 4.219 3.960 0.001 0.000 0.298 274 G C -1.680 173.179 174.900 -0.067 0.000 1.335 274 G CA -0.881 44.153 45.100 -0.110 0.000 0.875 274 G HN 0.325 nan 8.290 nan 0.000 0.579 275 E N 0.135 120.306 120.200 -0.049 0.000 2.498 275 E HA 0.371 4.721 4.350 0.001 0.000 0.252 275 E C 1.459 178.055 176.600 -0.007 0.000 1.025 275 E CA 1.258 57.645 56.400 -0.021 0.000 0.938 275 E CB -0.273 29.417 29.700 -0.016 0.000 0.947 275 E HN 2.231 nan 8.360 nan 0.000 0.478 276 G N 3.962 112.769 108.800 0.010 0.000 2.189 276 G HA2 -0.292 3.668 3.960 0.001 0.000 0.267 276 G HA3 -0.292 3.668 3.960 0.001 0.000 0.267 276 G C 0.257 175.171 174.900 0.022 0.000 0.975 276 G CA 0.555 45.673 45.100 0.030 0.000 0.644 276 G HN 0.473 nan 8.290 nan 0.000 0.537 277 L N -0.269 120.956 121.223 0.003 0.000 2.448 277 L HA 0.422 4.762 4.340 0.001 0.000 0.258 277 L C 1.275 178.144 176.870 -0.001 0.000 1.104 277 L CA -1.018 53.835 54.840 0.022 0.000 0.800 277 L CB 0.435 42.509 42.059 0.024 0.000 1.241 277 L HN 0.165 nan 8.230 nan 0.000 0.472 278 Q N 0.628 120.444 119.800 0.028 0.000 2.349 278 Q HA 0.054 4.395 4.340 0.001 0.000 0.287 278 Q C -0.728 175.238 176.000 -0.056 0.000 1.044 278 Q CA 0.504 56.311 55.803 0.008 0.000 0.918 278 Q CB 0.512 29.281 28.738 0.051 0.000 1.242 278 Q HN 0.363 nan 8.270 nan 0.000 0.405 279 R N 2.322 122.793 120.500 -0.048 0.000 2.255 279 R HA 0.405 4.746 4.340 0.001 0.000 0.326 279 R C -0.582 175.684 176.300 -0.057 0.000 0.986 279 R CA -0.360 55.695 56.100 -0.076 0.000 0.847 279 R CB 0.725 30.992 30.300 -0.054 0.000 1.111 279 R HN 0.418 nan 8.270 nan 0.000 0.452 280 L N 1.861 123.035 121.223 -0.082 0.000 2.344 280 L HA 0.559 4.899 4.340 0.001 0.000 0.272 280 L C 0.441 177.299 176.870 -0.020 0.000 1.035 280 L CA -0.723 54.101 54.840 -0.028 0.000 0.807 280 L CB 1.949 43.999 42.059 -0.015 0.000 1.237 280 L HN 0.682 nan 8.230 nan 0.000 0.442 281 T N -1.965 112.597 114.554 0.013 0.000 2.893 281 T HA 0.645 4.995 4.350 0.001 0.000 0.293 281 T C -0.831 173.888 174.700 0.032 0.000 1.027 281 T CA -0.721 61.366 62.100 -0.022 0.000 0.988 281 T CB 1.755 70.610 68.868 -0.021 0.000 1.043 281 T HN 0.823 nan 8.240 nan 0.000 0.461 282 H N -0.131 118.870 119.070 -0.116 0.000 2.990 282 H HA 0.665 5.221 4.556 0.000 0.000 0.336 282 H C -1.741 173.527 175.328 -0.099 0.000 1.306 282 H CA -0.734 55.218 56.048 -0.161 0.000 1.118 282 H CB 1.625 31.094 29.762 -0.488 0.000 1.856 282 H HN 0.718 nan 8.280 nan 0.000 0.538 283 T N 1.399 115.976 114.554 0.039 0.000 2.856 283 T HA 0.550 4.900 4.350 0.001 0.000 0.283 283 T C -0.532 174.259 174.700 0.152 0.000 1.008 283 T CA -0.737 61.390 62.100 0.046 0.000 0.997 283 T CB 0.635 69.541 68.868 0.063 0.000 0.992 283 T HN 0.410 nan 8.240 nan 0.000 0.454 284 L N 4.269 125.587 121.223 0.158 0.000 2.317 284 L HA 0.564 4.904 4.340 0.001 0.000 0.281 284 L C -0.170 176.800 176.870 0.167 0.000 1.024 284 L CA -1.089 53.870 54.840 0.199 0.000 0.810 284 L CB 1.786 43.964 42.059 0.198 0.000 1.240 284 L HN 0.483 nan 8.230 nan 0.000 0.427 285 Q N 2.219 122.083 119.800 0.107 0.000 2.282 285 Q HA 0.598 4.938 4.340 0.001 0.000 0.260 285 Q C -0.293 175.553 176.000 -0.256 0.000 0.964 285 Q CA -0.482 55.327 55.803 0.009 0.000 0.880 285 Q CB 2.410 31.201 28.738 0.088 0.000 1.286 285 Q HN 0.764 nan 8.270 nan 0.000 0.445 286 T N -1.976 112.394 114.554 -0.307 0.000 2.883 286 T HA 0.853 5.203 4.350 0.001 0.000 0.296 286 T C -0.505 173.967 174.700 -0.380 0.000 1.117 286 T CA -0.729 61.105 62.100 -0.442 0.000 1.006 286 T CB 1.778 70.550 68.868 -0.160 0.000 1.191 286 T HN 0.587 nan 8.240 nan 0.000 0.508 287 S N 0.235 115.761 115.700 -0.289 0.000 2.570 287 S HA 0.668 5.138 4.470 0.001 0.000 0.270 287 S C -1.801 172.723 174.600 -0.127 0.000 1.149 287 S CA -1.021 57.137 58.200 -0.069 0.000 0.837 287 S CB 0.781 64.109 63.200 0.214 0.000 1.124 287 S HN 0.723 nan 8.310 nan 0.000 0.465 288 Y N 0.721 121.070 120.300 0.082 0.000 2.310 288 Y HA 0.688 5.238 4.550 0.000 0.000 0.326 288 Y C 1.228 177.160 175.900 0.054 0.000 1.151 288 Y CA 0.544 58.682 58.100 0.064 0.000 1.195 288 Y CB 1.518 40.010 38.460 0.054 0.000 1.210 288 Y HN 1.100 nan 8.280 nan 0.000 0.483 289 G N 0.792 109.716 108.800 0.208 0.000 2.940 289 G HA2 0.243 4.203 3.960 0.001 0.000 0.164 289 G HA3 0.243 4.203 3.960 0.001 0.000 0.164 289 G C -0.917 174.017 174.900 0.058 0.000 1.326 289 G CA -0.749 44.416 45.100 0.108 0.000 1.020 289 G HN 0.554 nan 8.290 nan 0.000 0.586 290 E N -0.103 120.073 120.200 -0.040 0.000 2.398 290 E HA 0.133 4.484 4.350 0.001 0.000 0.263 290 E C -0.162 176.341 176.600 -0.162 0.000 1.046 290 E CA -0.228 56.039 56.400 -0.223 0.000 0.908 290 E CB 0.118 29.581 29.700 -0.395 0.000 0.963 290 E HN 0.534 nan 8.360 nan 0.000 0.431 291 H N 1.788 120.877 119.070 0.031 0.000 2.741 291 H HA -0.171 4.385 4.556 0.000 0.000 0.305 291 H C 0.204 175.554 175.328 0.038 0.000 1.169 291 H CA 0.830 56.890 56.048 0.020 0.000 1.144 291 H CB -2.176 27.596 29.762 0.017 0.000 1.397 291 H HN 0.571 nan 8.280 nan 0.000 0.409 292 S N -2.817 112.954 115.700 0.119 0.000 3.521 292 S HA -0.181 4.290 4.470 0.001 0.000 0.328 292 S C 0.780 175.577 174.600 0.327 0.000 1.165 292 S CA 0.693 58.987 58.200 0.158 0.000 0.941 292 S CB -1.310 61.900 63.200 0.018 0.000 0.951 292 S HN 0.400 nan 8.310 nan 0.000 0.539 293 V N 1.766 121.824 119.914 0.239 0.000 2.470 293 V HA 0.304 4.425 4.120 0.001 0.000 0.276 293 V C 0.368 176.555 176.094 0.155 0.000 1.040 293 V CA -0.195 62.207 62.300 0.171 0.000 1.008 293 V CB 1.109 33.002 31.823 0.116 0.000 0.990 293 V HN 0.430 nan 8.190 nan 0.000 0.477 294 L N 5.809 127.065 121.223 0.055 0.000 2.334 294 L HA 0.571 4.912 4.340 0.001 0.000 0.277 294 L C 0.338 177.163 176.870 -0.076 0.000 1.075 294 L CA 0.749 55.510 54.840 -0.131 0.000 0.804 294 L CB 1.809 43.708 42.059 -0.266 0.000 1.174 294 L HN 0.706 nan 8.230 nan 0.000 0.438 295 T N 5.689 120.204 114.554 -0.065 0.000 2.829 295 T HA 0.552 4.902 4.350 0.001 0.000 0.280 295 T C -0.183 174.503 174.700 -0.022 0.000 0.999 295 T CA -0.221 61.889 62.100 0.018 0.000 0.983 295 T CB 0.881 69.823 68.868 0.124 0.000 0.968 295 T HN 0.374 nan 8.240 nan 0.000 0.446 296 I N 3.509 124.108 120.570 0.048 0.000 2.312 296 I HA 0.245 4.415 4.170 0.001 0.000 0.291 296 I C 0.708 176.971 176.117 0.244 0.000 1.031 296 I CA -0.652 60.697 61.300 0.082 0.000 1.293 296 I CB 0.467 38.576 38.000 0.181 0.000 1.403 296 I HN 0.627 nan 8.210 nan 0.000 0.484 297 H N 4.361 123.508 119.070 0.129 0.000 2.707 297 H HA 0.192 4.749 4.556 0.001 0.000 0.359 297 H C 0.294 175.655 175.328 0.054 0.000 1.113 297 H CA -0.397 55.701 56.048 0.083 0.000 1.422 297 H CB 1.329 31.129 29.762 0.064 0.000 1.443 297 H HN 0.605 nan 8.280 nan 0.000 0.591 298 T N 0.239 114.856 114.554 0.105 0.000 3.364 298 T HA -0.023 4.328 4.350 0.001 0.000 0.179 298 T C 1.666 176.337 174.700 -0.049 0.000 0.939 298 T CA 0.296 62.354 62.100 -0.069 0.000 1.094 298 T CB -0.041 68.661 68.868 -0.276 0.000 1.532 298 T HN 0.475 nan 8.240 nan 0.000 0.346 299 S N 0.419 116.078 115.700 -0.069 0.000 2.294 299 S HA 0.538 5.008 4.470 0.001 0.000 0.182 299 S C 0.395 174.973 174.600 -0.036 0.000 1.053 299 S CA 1.574 59.734 58.200 -0.066 0.000 1.161 299 S CB -0.319 62.837 63.200 -0.074 0.000 0.890 299 S HN 0.805 nan 8.310 nan 0.000 0.448 300 K N 0.000 120.379 120.400 -0.035 0.000 2.780 300 K HA 0.000 4.320 4.320 0.001 0.000 0.191 300 K CA 0.000 nan 56.287 nan 0.000 0.838 300 K CB 0.000 nan 32.500 nan 0.000 1.064 300 K HN 0.000 nan 8.250 nan 0.000 0.543