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 1w48_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 RSNSTSLVIS TDVDGEWQVL TRTGEGLQRL THTLQTSYGE HSVLTIHTSX DATA SEQUENCE XXXXXQASGK AIQTVIKNDE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.168 176.300 -0.220 0.000 1.140 1 M CA 0.000 55.225 55.300 -0.125 0.000 0.988 1 M CB 0.000 32.501 32.600 -0.166 0.000 1.302 2 I N -0.697 119.716 120.570 -0.261 0.000 2.677 2 I HA 0.643 4.813 4.170 0.000 0.000 0.305 2 I C -1.068 174.741 176.117 -0.514 0.000 0.988 2 I CA -0.446 60.711 61.300 -0.238 0.000 1.260 2 I CB 1.287 39.219 38.000 -0.114 0.000 1.410 2 I HN 0.551 nan 8.210 nan 0.000 0.523 3 H N 5.117 124.120 119.070 -0.112 0.000 2.679 3 H HA 0.546 5.103 4.556 0.001 0.000 0.360 3 H C -0.960 174.062 175.328 -0.509 0.000 1.105 3 H CA -0.592 55.264 56.048 -0.321 0.000 1.196 3 H CB 2.384 31.919 29.762 -0.379 0.000 1.636 3 H HN 0.512 nan 8.280 nan 0.000 0.531 4 L N 3.018 123.993 121.223 -0.413 0.000 2.322 4 L HA 0.463 4.803 4.340 0.000 0.000 0.279 4 L C -0.953 175.650 176.870 -0.445 0.000 1.036 4 L CA -0.735 53.921 54.840 -0.307 0.000 0.807 4 L CB 0.700 42.681 42.059 -0.131 0.000 1.226 4 L HN 0.458 nan 8.230 nan 0.000 0.433 5 Y N -0.380 119.974 120.300 0.090 0.000 2.597 5 Y HA 0.449 5.000 4.550 0.001 0.000 0.340 5 Y C -0.670 175.270 175.900 0.066 0.000 1.097 5 Y CA -1.383 56.780 58.100 0.106 0.000 1.037 5 Y CB 1.798 40.361 38.460 0.172 0.000 1.305 5 Y HN 0.658 nan 8.280 nan 0.000 0.463 6 D N -0.482 120.077 120.400 0.264 0.000 2.585 6 D HA 0.612 5.252 4.640 0.000 0.000 0.254 6 D C 0.772 177.173 176.300 0.169 0.000 1.067 6 D CA -0.457 53.634 54.000 0.151 0.000 1.090 6 D CB 0.824 41.685 40.800 0.102 0.000 1.408 6 D HN 0.598 nan 8.370 nan 0.000 0.554 7 A N 0.143 123.029 122.820 0.110 0.000 1.903 7 A HA -0.295 4.025 4.320 0.000 0.000 0.219 7 A C 1.820 179.496 177.584 0.153 0.000 1.191 7 A CA 2.090 54.202 52.037 0.124 0.000 0.638 7 A CB -0.879 18.165 19.000 0.073 0.000 0.823 7 A HN 0.582 nan 8.150 nan 0.000 0.451 8 K N -0.098 120.371 120.400 0.115 0.000 2.025 8 K HA -0.104 4.217 4.320 0.000 0.000 0.207 8 K C 2.424 179.086 176.600 0.104 0.000 1.049 8 K CA 1.604 57.946 56.287 0.090 0.000 0.933 8 K CB -0.230 32.309 32.500 0.066 0.000 0.714 8 K HN 0.681 nan 8.250 nan 0.000 0.438 9 S N 0.537 116.333 115.700 0.159 0.000 2.428 9 S HA -0.121 4.349 4.470 0.000 0.000 0.230 9 S C 1.860 176.570 174.600 0.183 0.000 1.014 9 S CA 0.522 58.840 58.200 0.195 0.000 0.957 9 S CB -0.424 62.944 63.200 0.280 0.000 0.784 9 S HN 0.265 nan 8.310 nan 0.000 0.499 10 F N 3.037 122.994 119.950 0.012 0.000 2.128 10 F HA 0.218 4.746 4.527 0.000 0.000 0.295 10 F C 2.528 178.248 175.800 -0.134 0.000 1.100 10 F CA 0.597 58.484 58.000 -0.189 0.000 1.260 10 F CB -0.956 37.942 39.000 -0.169 0.000 1.009 10 F HN 0.267 nan 8.300 nan 0.000 0.476 11 A N 0.376 123.139 122.820 -0.094 0.000 1.933 11 A HA -0.203 4.117 4.320 0.000 0.000 0.218 11 A C 2.297 179.767 177.584 -0.190 0.000 1.175 11 A CA 1.813 53.751 52.037 -0.165 0.000 0.628 11 A CB -0.677 18.303 19.000 -0.032 0.000 0.814 11 A HN 0.435 nan 8.150 nan 0.000 0.444 12 K N -0.946 119.387 120.400 -0.112 0.000 2.057 12 K HA -0.117 4.203 4.320 0.000 0.000 0.207 12 K C 1.977 178.496 176.600 -0.135 0.000 1.049 12 K CA 1.396 57.632 56.287 -0.085 0.000 0.931 12 K CB -0.424 32.063 32.500 -0.021 0.000 0.714 12 K HN 0.427 nan 8.250 nan 0.000 0.440 13 L N 1.592 122.696 121.223 -0.199 0.000 2.012 13 L HA -0.181 4.159 4.340 0.000 0.000 0.210 13 L C 2.177 178.868 176.870 -0.299 0.000 1.073 13 L CA 1.699 56.393 54.840 -0.243 0.000 0.748 13 L CB -0.264 41.592 42.059 -0.339 0.000 0.891 13 L HN 0.031 nan 8.230 nan 0.000 0.431 14 R N -0.130 120.094 120.500 -0.460 0.000 2.120 14 R HA -0.037 4.303 4.340 0.000 0.000 0.234 14 R C 2.178 178.386 176.300 -0.153 0.000 1.123 14 R CA 1.229 57.111 56.100 -0.362 0.000 0.975 14 R CB -0.988 29.009 30.300 -0.506 0.000 0.866 14 R HN 0.587 nan 8.270 nan 0.000 0.446 15 A N 0.923 123.655 122.820 -0.146 0.000 1.898 15 A HA -0.030 4.290 4.320 0.000 0.000 0.216 15 A C 2.352 179.941 177.584 0.009 0.000 1.181 15 A CA 1.628 53.626 52.037 -0.065 0.000 0.620 15 A CB -0.449 18.503 19.000 -0.081 0.000 0.819 15 A HN 0.327 nan 8.150 nan 0.000 0.442 16 A N -0.644 122.152 122.820 -0.041 0.000 1.930 16 A HA -0.165 4.155 4.320 0.000 0.000 0.217 16 A C 2.100 179.664 177.584 -0.033 0.000 1.175 16 A CA 1.558 53.575 52.037 -0.033 0.000 0.627 16 A CB -0.519 18.443 19.000 -0.063 0.000 0.815 16 A HN 0.641 nan 8.150 nan 0.000 0.443 17 Q N -2.049 117.720 119.800 -0.053 0.000 2.119 17 Q HA -0.182 4.159 4.340 0.000 0.000 0.201 17 Q C 1.956 177.978 176.000 0.036 0.000 0.972 17 Q CA 1.694 57.463 55.803 -0.056 0.000 0.847 17 Q CB -0.349 28.338 28.738 -0.085 0.000 0.903 17 Q HN 0.827 nan 8.270 nan 0.000 0.433 18 Y N 0.918 121.215 120.300 -0.004 0.000 2.181 18 Y HA -0.242 4.308 4.550 0.000 0.000 0.288 18 Y C 2.254 178.261 175.900 0.177 0.000 1.146 18 Y CA 1.404 59.582 58.100 0.130 0.000 1.164 18 Y CB -0.287 38.220 38.460 0.078 0.000 0.982 18 Y HN 0.094 nan 8.280 nan 0.000 0.515 19 A N 0.381 123.344 122.820 0.238 0.000 1.902 19 A HA -0.138 4.182 4.320 0.000 0.000 0.217 19 A C 2.401 179.999 177.584 0.022 0.000 1.181 19 A CA 1.760 53.880 52.037 0.138 0.000 0.623 19 A CB -1.498 17.558 19.000 0.093 0.000 0.818 19 A HN 0.592 nan 8.150 nan 0.000 0.443 20 A N -1.590 121.215 122.820 -0.025 0.000 1.986 20 A HA -0.077 4.243 4.320 0.000 0.000 0.220 20 A C 2.010 179.541 177.584 -0.088 0.000 1.171 20 A CA 1.811 53.793 52.037 -0.092 0.000 0.640 20 A CB -0.544 18.344 19.000 -0.187 0.000 0.811 20 A HN 0.741 nan 8.150 nan 0.000 0.451 21 F N -1.361 118.450 119.950 -0.231 0.000 2.343 21 F HA 0.106 4.633 4.527 0.000 0.000 0.286 21 F C 2.390 177.976 175.800 -0.356 0.000 1.057 21 F CA 1.214 59.016 58.000 -0.330 0.000 1.365 21 F CB -0.034 38.655 39.000 -0.518 0.000 1.114 21 F HN 0.281 nan 8.300 nan 0.000 0.545 22 H N -0.985 117.977 119.070 -0.181 0.000 2.436 22 H HA 0.050 4.607 4.556 0.000 0.000 0.294 22 H C 1.818 177.058 175.328 -0.147 0.000 1.048 22 H CA 1.911 57.831 56.048 -0.212 0.000 1.353 22 H CB -0.239 29.326 29.762 -0.329 0.000 1.414 22 H HN 0.388 nan 8.280 nan 0.000 0.536 23 T N -2.965 111.603 114.554 0.023 0.000 2.969 23 T HA 0.066 4.417 4.350 0.000 0.000 0.258 23 T C 0.433 175.127 174.700 -0.010 0.000 0.962 23 T CA -0.416 61.699 62.100 0.024 0.000 0.903 23 T CB 0.422 69.337 68.868 0.078 0.000 1.177 23 T HN -0.137 nan 8.240 nan 0.000 0.511 24 D N 2.692 123.076 120.400 -0.028 0.000 2.400 24 D HA 0.517 5.157 4.640 0.000 0.000 0.238 24 D C 0.364 176.649 176.300 -0.024 0.000 1.157 24 D CA 0.203 54.197 54.000 -0.011 0.000 0.889 24 D CB 0.835 41.634 40.800 -0.001 0.000 1.199 24 D HN 0.575 nan 8.370 nan 0.000 0.436 25 A N 2.839 125.662 122.820 0.006 0.000 2.488 25 A HA 0.334 4.654 4.320 0.000 0.000 0.249 25 A C -2.130 175.461 177.584 0.011 0.000 1.083 25 A CA -0.997 51.044 52.037 0.006 0.000 0.768 25 A CB -0.176 18.837 19.000 0.022 0.000 1.017 25 A HN 0.328 nan 8.150 nan 0.000 0.496 26 P HA 0.189 nan 4.420 nan 0.000 0.262 26 P C 1.082 178.408 177.300 0.045 0.000 1.182 26 P CA 1.964 65.064 63.100 -0.000 0.000 0.761 26 P CB 0.553 32.251 31.700 -0.003 0.000 0.795 27 G N 2.735 111.580 108.800 0.075 0.000 2.168 27 G HA2 -0.327 3.633 3.960 0.000 0.000 0.263 27 G HA3 -0.327 3.633 3.960 0.000 0.000 0.263 27 G C 1.216 176.223 174.900 0.177 0.000 0.977 27 G CA 0.685 45.858 45.100 0.122 0.000 0.659 27 G HN 0.583 nan 8.290 nan 0.000 0.533 28 S N -1.497 114.297 115.700 0.157 0.000 2.428 28 S HA -0.046 4.425 4.470 0.000 0.000 0.230 28 S C 1.843 176.561 174.600 0.196 0.000 1.014 28 S CA 1.209 59.499 58.200 0.150 0.000 0.957 28 S CB -0.492 62.778 63.200 0.115 0.000 0.784 28 S HN 0.725 nan 8.310 nan 0.000 0.499 29 W N 1.283 122.636 121.300 0.089 0.000 2.381 29 W HA -0.127 4.533 4.660 0.000 0.000 0.301 29 W C 1.836 178.429 176.519 0.125 0.000 1.205 29 W CA 0.901 58.308 57.345 0.104 0.000 1.285 29 W CB -0.394 29.112 29.460 0.076 0.000 1.133 29 W HN 0.386 nan 8.180 nan 0.000 0.521 30 F N 2.342 122.283 119.950 -0.015 0.000 2.102 30 F HA -0.264 4.263 4.527 0.001 0.000 0.298 30 F C 2.033 177.724 175.800 -0.182 0.000 1.105 30 F CA 2.460 60.392 58.000 -0.114 0.000 1.239 30 F CB -0.796 38.197 39.000 -0.012 0.000 0.991 30 F HN -0.258 nan 8.300 nan 0.000 0.474 31 D N -1.006 119.372 120.400 -0.037 0.000 2.149 31 D HA -0.240 4.400 4.640 0.000 0.000 0.198 31 D C 2.266 178.403 176.300 -0.272 0.000 0.990 31 D CA 1.600 55.516 54.000 -0.141 0.000 0.839 31 D CB -0.779 40.024 40.800 0.004 0.000 0.948 31 D HN 0.521 nan 8.370 nan 0.000 0.460 32 H N 0.601 119.442 119.070 -0.382 0.000 2.293 32 H HA -0.114 4.442 4.556 0.000 0.000 0.300 32 H C 1.882 176.846 175.328 -0.607 0.000 1.082 32 H CA 2.385 58.143 56.048 -0.483 0.000 1.308 32 H CB 0.154 29.554 29.762 -0.603 0.000 1.375 32 H HN 0.203 nan 8.280 nan 0.000 0.495 33 T N -1.704 112.245 114.554 -1.008 0.000 2.915 33 T HA -0.067 4.283 4.350 0.000 0.000 0.269 33 T C 2.299 176.552 174.700 -0.744 0.000 1.071 33 T CA 1.229 62.753 62.100 -0.959 0.000 1.132 33 T CB -0.509 67.845 68.868 -0.857 0.000 0.878 33 T HN 0.168 nan 8.240 nan 0.000 0.479 34 S N 1.341 116.600 115.700 -0.736 0.000 2.382 34 S HA 0.053 4.523 4.470 0.000 0.000 0.228 34 S C 2.371 176.715 174.600 -0.426 0.000 1.027 34 S CA 1.094 58.935 58.200 -0.598 0.000 0.991 34 S CB -1.016 61.825 63.200 -0.597 0.000 0.823 34 S HN 0.792 nan 8.310 nan 0.000 0.469 35 G N 1.215 109.757 108.800 -0.430 0.000 2.402 35 G HA2 -0.140 3.820 3.960 0.000 0.000 0.216 35 G HA3 -0.140 3.820 3.960 0.000 0.000 0.216 35 G C 1.455 176.157 174.900 -0.331 0.000 1.162 35 G CA 0.980 45.885 45.100 -0.325 0.000 0.777 35 G HN 0.427 nan 8.290 nan 0.000 0.539 36 V N 1.098 120.731 119.914 -0.467 0.000 2.295 36 V HA -0.162 3.958 4.120 0.000 0.000 0.246 36 V C 2.924 178.857 176.094 -0.269 0.000 1.049 36 V CA 1.575 63.651 62.300 -0.373 0.000 1.024 36 V CB -0.603 30.938 31.823 -0.469 0.000 0.648 36 V HN 0.329 nan 8.190 nan 0.000 0.447 37 L N 0.554 121.596 121.223 -0.302 0.000 1.989 37 L HA -0.240 4.100 4.340 0.000 0.000 0.211 37 L C 2.794 179.575 176.870 -0.149 0.000 1.071 37 L CA 2.343 57.059 54.840 -0.207 0.000 0.749 37 L CB -0.912 41.013 42.059 -0.224 0.000 0.890 37 L HN 0.541 nan 8.230 nan 0.000 0.431 38 E N -0.197 119.904 120.200 -0.166 0.000 2.265 38 E HA -0.213 4.137 4.350 0.000 0.000 0.196 38 E C 1.851 178.394 176.600 -0.095 0.000 0.996 38 E CA 1.361 57.690 56.400 -0.120 0.000 0.832 38 E CB -0.341 29.285 29.700 -0.123 0.000 0.756 38 E HN 0.499 nan 8.360 nan 0.000 0.491 39 S N 0.515 116.150 115.700 -0.108 0.000 2.631 39 S HA 0.114 4.584 4.470 0.000 0.000 0.217 39 S C 0.643 175.207 174.600 -0.059 0.000 0.958 39 S CA -0.554 57.598 58.200 -0.080 0.000 0.920 39 S CB 0.099 63.247 63.200 -0.087 0.000 0.776 39 S HN 0.070 nan 8.310 nan 0.000 0.517 40 V N 2.640 122.518 119.914 -0.059 0.000 2.649 40 V HA 0.206 4.326 4.120 0.000 0.000 0.292 40 V C 0.368 176.450 176.094 -0.020 0.000 1.055 40 V CA -0.672 61.607 62.300 -0.036 0.000 1.023 40 V CB 1.182 32.984 31.823 -0.035 0.000 0.992 40 V HN 0.531 nan 8.190 nan 0.000 0.480 41 E N 3.109 123.308 120.200 -0.002 0.000 2.417 41 E HA 0.032 4.383 4.350 0.000 0.000 0.261 41 E C -0.573 176.034 176.600 0.012 0.000 1.000 41 E CA -0.147 56.258 56.400 0.010 0.000 0.919 41 E CB 0.268 29.985 29.700 0.029 0.000 0.955 41 E HN 0.647 nan 8.360 nan 0.000 0.455 42 D N 1.368 121.773 120.400 0.008 0.000 2.506 42 D HA 0.115 4.755 4.640 0.000 0.000 0.234 42 D C 1.279 177.595 176.300 0.026 0.000 1.143 42 D CA 1.708 55.713 54.000 0.008 0.000 0.871 42 D CB 0.428 41.231 40.800 0.004 0.000 1.190 42 D HN 0.682 nan 8.370 nan 0.000 0.459 43 G N 1.355 110.164 108.800 0.016 0.000 2.253 43 G HA2 -0.317 3.643 3.960 0.000 0.000 0.251 43 G HA3 -0.317 3.643 3.960 0.000 0.000 0.251 43 G C 0.652 175.553 174.900 0.001 0.000 0.998 43 G CA 0.336 45.455 45.100 0.032 0.000 0.621 43 G HN 0.629 nan 8.290 nan 0.000 0.524 44 T N 4.043 118.594 114.554 -0.004 0.000 2.853 44 T HA 0.444 4.794 4.350 0.000 0.000 0.298 44 T C -2.103 172.476 174.700 -0.202 0.000 0.978 44 T CA -0.104 61.945 62.100 -0.085 0.000 1.152 44 T CB 1.344 70.209 68.868 -0.005 0.000 0.914 44 T HN 0.125 nan 8.240 nan 0.000 0.539 45 P HA 0.081 nan 4.420 nan 0.000 0.267 45 P C 0.715 177.934 177.300 -0.136 0.000 1.205 45 P CA -0.154 62.756 63.100 -0.317 0.000 0.765 45 P CB 0.563 31.975 31.700 -0.480 0.000 0.828 46 V N 1.928 121.822 119.914 -0.033 0.000 3.612 46 V HA 0.421 4.541 4.120 0.000 0.000 0.268 46 V C 0.069 176.247 176.094 0.140 0.000 1.365 46 V CA 0.311 62.665 62.300 0.090 0.000 1.044 46 V CB -0.049 31.867 31.823 0.156 0.000 0.820 46 V HN 0.290 nan 8.190 nan 0.000 0.444 47 L N 1.171 122.385 121.223 -0.014 0.000 2.513 47 L HA 0.930 5.270 4.340 0.000 0.000 0.261 47 L C -0.824 175.964 176.870 -0.137 0.000 0.945 47 L CA -0.147 54.560 54.840 -0.221 0.000 0.848 47 L CB 1.827 43.586 42.059 -0.501 0.000 1.334 47 L HN 0.269 nan 8.230 nan 0.000 0.407 48 A N 5.481 128.177 122.820 -0.207 0.000 2.356 48 A HA 0.853 5.174 4.320 0.000 0.000 0.310 48 A C -1.415 176.100 177.584 -0.115 0.000 1.075 48 A CA -0.444 51.525 52.037 -0.114 0.000 0.746 48 A CB 1.210 20.126 19.000 -0.140 0.000 1.221 48 A HN 0.846 nan 8.150 nan 0.000 0.443 49 I N 1.600 122.154 120.570 -0.028 0.000 2.686 49 I HA 0.654 4.824 4.170 0.000 0.000 0.295 49 I C 0.486 176.626 176.117 0.040 0.000 1.114 49 I CA -0.634 60.640 61.300 -0.043 0.000 1.038 49 I CB 1.996 39.930 38.000 -0.111 0.000 1.238 49 I HN 0.779 nan 8.210 nan 0.000 0.420 50 G N 6.052 114.891 108.800 0.064 0.000 2.406 50 G HA2 0.469 4.429 3.960 0.000 0.000 0.251 50 G HA3 0.469 4.429 3.960 0.000 0.000 0.251 50 G C -0.206 174.836 174.900 0.236 0.000 1.271 50 G CA -0.289 44.898 45.100 0.145 0.000 0.859 50 G HN 0.624 nan 8.290 nan 0.000 0.540 51 V N 0.745 120.820 119.914 0.268 0.000 3.234 51 V HA 0.479 4.600 4.120 0.000 0.000 0.317 51 V C 1.518 177.837 176.094 0.374 0.000 1.081 51 V CA -0.320 62.198 62.300 0.364 0.000 1.037 51 V CB 1.407 33.427 31.823 0.327 0.000 1.148 51 V HN 0.865 nan 8.190 nan 0.000 0.453 52 E N 1.251 121.706 120.200 0.425 0.000 2.113 52 E HA -0.304 4.046 4.350 0.000 0.000 0.210 52 E C 2.065 178.676 176.600 0.019 0.000 1.040 52 E CA 2.763 59.221 56.400 0.097 0.000 0.847 52 E CB -0.239 29.543 29.700 0.137 0.000 0.755 52 E HN 1.045 nan 8.360 nan 0.000 0.459 53 S N -1.722 114.009 115.700 0.051 0.000 2.442 53 S HA -0.013 4.457 4.470 0.000 0.000 0.236 53 S C 1.657 176.261 174.600 0.007 0.000 1.007 53 S CA 1.152 59.353 58.200 0.001 0.000 0.965 53 S CB 0.242 63.417 63.200 -0.043 0.000 0.773 53 S HN 0.634 nan 8.310 nan 0.000 0.504 54 G N 0.234 109.063 108.800 0.049 0.000 2.211 54 G HA2 -0.146 3.814 3.960 0.000 0.000 0.201 54 G HA3 -0.146 3.814 3.960 0.000 0.000 0.201 54 G C -0.254 174.684 174.900 0.064 0.000 0.997 54 G CA 0.030 45.167 45.100 0.062 0.000 0.652 54 G HN 0.514 nan 8.290 nan 0.000 0.500 55 D N 0.702 121.128 120.400 0.043 0.000 2.414 55 D HA 0.688 5.329 4.640 0.000 0.000 0.251 55 D C 0.677 177.072 176.300 0.158 0.000 1.252 55 D CA 0.969 55.001 54.000 0.052 0.000 0.999 55 D CB 1.243 41.983 40.800 -0.100 0.000 1.093 55 D HN 0.827 nan 8.370 nan 0.000 0.515 56 A N 0.164 123.111 122.820 0.211 0.000 2.401 56 A HA 0.681 5.001 4.320 0.000 0.000 0.310 56 A C -0.399 177.295 177.584 0.183 0.000 1.075 56 A CA -0.737 51.405 52.037 0.176 0.000 0.746 56 A CB 0.822 19.873 19.000 0.086 0.000 1.277 56 A HN 0.497 nan 8.150 nan 0.000 0.425 57 I N -0.515 120.097 120.570 0.070 0.000 2.607 57 I HA 0.861 5.031 4.170 0.000 0.000 0.305 57 I C -0.832 175.186 176.117 -0.165 0.000 0.995 57 I CA -1.082 60.134 61.300 -0.141 0.000 1.148 57 I CB 1.807 39.681 38.000 -0.211 0.000 1.323 57 I HN 0.248 nan 8.210 nan 0.000 0.461 58 V N 3.895 123.590 119.914 -0.366 0.000 2.769 58 V HA 0.555 4.675 4.120 0.000 0.000 0.312 58 V C -0.698 175.061 176.094 -0.558 0.000 1.061 58 V CA -0.394 61.730 62.300 -0.294 0.000 0.931 58 V CB 1.752 33.437 31.823 -0.230 0.000 1.010 58 V HN 0.571 nan 8.190 nan 0.000 0.433 59 F N 1.455 121.305 119.950 -0.167 0.000 2.593 59 F HA 0.631 5.158 4.527 0.000 0.000 0.320 59 F C 0.150 175.877 175.800 -0.121 0.000 1.060 59 F CA -0.964 56.954 58.000 -0.137 0.000 0.940 59 F CB 1.623 40.545 39.000 -0.130 0.000 1.268 59 F HN 0.704 nan 8.300 nan 0.000 0.475 60 D N -0.426 120.024 120.400 0.083 0.000 2.529 60 D HA 0.230 4.870 4.640 0.000 0.000 0.273 60 D C 0.697 177.034 176.300 0.060 0.000 1.197 60 D CA -0.727 53.288 54.000 0.025 0.000 1.070 60 D CB 0.498 41.289 40.800 -0.015 0.000 1.134 60 D HN 0.598 nan 8.370 nan 0.000 0.590 61 K N -0.660 119.756 120.400 0.026 0.000 2.442 61 K HA -0.128 4.193 4.320 0.000 0.000 0.198 61 K C 0.238 176.841 176.600 0.005 0.000 1.044 61 K CA 1.168 57.464 56.287 0.015 0.000 0.948 61 K CB -0.598 31.891 32.500 -0.018 0.000 0.762 61 K HN 0.365 nan 8.250 nan 0.000 0.472 62 N N 0.402 119.111 118.700 0.015 0.000 2.251 62 N HA 0.221 4.962 4.740 0.000 0.000 0.217 62 N C -0.511 175.018 175.510 0.032 0.000 1.124 62 N CA 0.326 53.381 53.050 0.008 0.000 0.843 62 N CB 1.014 39.503 38.487 0.003 0.000 1.024 62 N HN 0.349 nan 8.380 nan 0.000 0.501 63 A N 0.114 122.974 122.820 0.066 0.000 2.905 63 A HA -0.198 4.122 4.320 0.000 0.000 0.260 63 A C -0.113 177.617 177.584 0.243 0.000 1.398 63 A CA 0.833 52.933 52.037 0.105 0.000 0.840 63 A CB -1.337 17.663 19.000 0.000 0.000 1.059 63 A HN 0.267 nan 8.150 nan 0.000 0.647 64 Q N -0.377 119.535 119.800 0.187 0.000 2.256 64 Q HA 0.440 4.780 4.340 0.000 0.000 0.257 64 Q C 0.335 176.327 176.000 -0.013 0.000 0.936 64 Q CA -0.479 55.384 55.803 0.100 0.000 0.903 64 Q CB 1.295 30.045 28.738 0.021 0.000 1.263 64 Q HN 0.600 nan 8.270 nan 0.000 0.440 65 R N 2.633 123.012 120.500 -0.202 0.000 2.401 65 R HA 0.277 4.617 4.340 0.000 0.000 0.299 65 R C -0.305 175.781 176.300 -0.355 0.000 1.064 65 R CA -0.111 55.638 56.100 -0.585 0.000 1.000 65 R CB 0.285 30.212 30.300 -0.622 0.000 0.973 65 R HN 0.556 nan 8.270 nan 0.000 0.438 66 I N 6.167 126.516 120.570 -0.369 0.000 2.325 66 I HA 0.026 4.196 4.170 0.000 0.000 0.291 66 I C 1.394 177.373 176.117 -0.231 0.000 1.019 66 I CA -0.388 60.776 61.300 -0.226 0.000 1.302 66 I CB 1.715 39.595 38.000 -0.201 0.000 1.401 66 I HN 0.599 nan 8.210 nan 0.000 0.485 67 V N 3.035 122.853 119.914 -0.160 0.000 3.125 67 V HA 0.470 4.590 4.120 0.000 0.000 0.249 67 V C 0.728 176.778 176.094 -0.073 0.000 1.113 67 V CA 0.387 62.596 62.300 -0.153 0.000 1.106 67 V CB 0.048 31.794 31.823 -0.129 0.000 0.768 67 V HN 0.693 nan 8.190 nan 0.000 0.468 68 A N -0.534 122.274 122.820 -0.020 0.000 2.455 68 A HA 0.807 5.128 4.320 0.000 0.000 0.300 68 A C -1.621 176.038 177.584 0.124 0.000 1.040 68 A CA -0.526 51.531 52.037 0.033 0.000 0.697 68 A CB 1.637 20.645 19.000 0.012 0.000 1.265 68 A HN 0.745 nan 8.150 nan 0.000 0.407 69 Y N 1.724 122.001 120.300 -0.037 0.000 2.299 69 Y HA 0.383 4.933 4.550 0.001 0.000 0.318 69 Y C -0.506 175.384 175.900 -0.017 0.000 1.205 69 Y CA -0.430 57.653 58.100 -0.029 0.000 1.106 69 Y CB 1.265 39.703 38.460 -0.036 0.000 1.246 69 Y HN 0.711 nan 8.280 nan 0.000 0.415 70 K N 4.262 124.446 120.400 -0.360 0.000 2.436 70 K HA -0.002 4.319 4.320 0.000 0.000 0.275 70 K C -0.013 176.400 176.600 -0.311 0.000 0.999 70 K CA -0.051 56.072 56.287 -0.274 0.000 0.980 70 K CB 0.587 32.944 32.500 -0.237 0.000 0.919 70 K HN 0.759 nan 8.250 nan 0.000 0.484 71 E N 3.153 123.290 120.200 -0.106 0.000 2.765 71 E HA -0.180 4.170 4.350 0.000 0.000 0.256 71 E C -0.820 175.744 176.600 -0.061 0.000 0.935 71 E CA 0.896 57.277 56.400 -0.031 0.000 0.954 71 E CB 0.463 30.160 29.700 -0.005 0.000 0.908 71 E HN 0.325 nan 8.360 nan 0.000 0.500 72 K N 2.919 123.333 120.400 0.025 0.000 2.513 72 K HA 0.308 4.629 4.320 0.000 0.000 0.251 72 K C -1.599 175.052 176.600 0.086 0.000 0.939 72 K CA -0.669 55.640 56.287 0.037 0.000 0.793 72 K CB 1.750 34.282 32.500 0.055 0.000 1.241 72 K HN 0.453 nan 8.250 nan 0.000 0.431 73 S N 1.360 117.095 115.700 0.058 0.000 2.621 73 S HA 0.699 5.169 4.470 0.000 0.000 0.302 73 S C -1.192 173.444 174.600 0.059 0.000 1.093 73 S CA -0.730 57.508 58.200 0.062 0.000 1.017 73 S CB 1.943 65.169 63.200 0.044 0.000 1.077 73 S HN 0.356 nan 8.310 nan 0.000 0.517 74 V N 2.296 122.246 119.914 0.061 0.000 2.777 74 V HA 0.411 4.531 4.120 0.000 0.000 0.306 74 V C -0.979 175.143 176.094 0.046 0.000 1.112 74 V CA -1.071 61.261 62.300 0.054 0.000 0.917 74 V CB 2.116 33.977 31.823 0.065 0.000 1.018 74 V HN 0.927 nan 8.190 nan 0.000 0.426 75 K N 3.515 123.936 120.400 0.035 0.000 2.240 75 K HA 0.899 5.219 4.320 0.000 0.000 0.271 75 K C -0.074 176.541 176.600 0.025 0.000 1.018 75 K CA -0.325 55.978 56.287 0.027 0.000 0.874 75 K CB 2.201 34.712 32.500 0.019 0.000 1.098 75 K HN 0.708 nan 8.250 nan 0.000 0.458 76 A N 3.112 125.945 122.820 0.022 0.000 2.275 76 A HA 0.143 4.463 4.320 0.000 0.000 0.282 76 A C 0.875 178.463 177.584 0.007 0.000 1.275 76 A CA -0.380 51.669 52.037 0.019 0.000 0.842 76 A CB 0.109 19.120 19.000 0.018 0.000 1.280 76 A HN 0.938 nan 8.150 nan 0.000 0.508 77 E N -0.749 119.453 120.200 0.004 0.000 2.051 77 E HA -0.205 4.146 4.350 0.000 0.000 0.192 77 E C 1.103 177.688 176.600 -0.024 0.000 0.991 77 E CA 1.273 57.670 56.400 -0.004 0.000 0.799 77 E CB -0.162 29.539 29.700 0.001 0.000 0.748 77 E HN 0.752 nan 8.360 nan 0.000 0.449 78 D N -0.643 119.730 120.400 -0.047 0.000 2.276 78 D HA -0.209 4.431 4.640 0.000 0.000 0.200 78 D C 1.424 177.697 176.300 -0.046 0.000 1.004 78 D CA 1.882 55.838 54.000 -0.073 0.000 0.898 78 D CB -0.253 40.492 40.800 -0.092 0.000 0.906 78 D HN 0.395 nan 8.370 nan 0.000 0.457 79 G N -1.223 107.562 108.800 -0.025 0.000 2.234 79 G HA2 -0.286 3.674 3.960 0.000 0.000 0.235 79 G HA3 -0.286 3.674 3.960 0.000 0.000 0.235 79 G C 0.470 175.364 174.900 -0.010 0.000 0.997 79 G CA 0.832 45.923 45.100 -0.015 0.000 0.623 79 G HN 0.823 nan 8.290 nan 0.000 0.514 80 S N -0.563 115.128 115.700 -0.016 0.000 2.589 80 S HA 0.618 5.089 4.470 0.000 0.000 0.265 80 S C 0.099 174.704 174.600 0.008 0.000 1.342 80 S CA 0.190 58.385 58.200 -0.008 0.000 1.005 80 S CB 2.229 65.417 63.200 -0.019 0.000 0.909 80 S HN 1.180 nan 8.310 nan 0.000 0.555 81 V N 1.210 121.135 119.914 0.018 0.000 2.588 81 V HA 0.606 4.726 4.120 0.000 0.000 0.304 81 V C -0.066 176.059 176.094 0.052 0.000 1.042 81 V CA -0.705 61.615 62.300 0.033 0.000 0.877 81 V CB 1.845 33.687 31.823 0.031 0.000 0.996 81 V HN 1.003 nan 8.190 nan 0.000 0.425 82 S N 3.723 119.466 115.700 0.071 0.000 2.437 82 S HA 0.766 5.236 4.470 0.000 0.000 0.305 82 S C -0.864 173.797 174.600 0.103 0.000 1.109 82 S CA -0.415 57.850 58.200 0.108 0.000 1.099 82 S CB 1.201 64.483 63.200 0.136 0.000 1.004 82 S HN 0.508 nan 8.310 nan 0.000 0.475 83 V N 5.678 125.659 119.914 0.111 0.000 2.531 83 V HA 0.586 4.706 4.120 0.000 0.000 0.301 83 V C -0.663 175.497 176.094 0.109 0.000 1.034 83 V CA -0.652 61.708 62.300 0.100 0.000 0.865 83 V CB 1.794 33.664 31.823 0.079 0.000 0.995 83 V HN 0.732 nan 8.190 nan 0.000 0.424 84 V N 4.558 124.551 119.914 0.131 0.000 2.604 84 V HA 0.663 4.783 4.120 0.000 0.000 0.305 84 V C -0.482 175.744 176.094 0.220 0.000 1.043 84 V CA -0.466 61.914 62.300 0.133 0.000 0.888 84 V CB 1.765 33.641 31.823 0.088 0.000 0.995 84 V HN 0.944 nan 8.190 nan 0.000 0.429 85 Q N 2.834 122.737 119.800 0.171 0.000 2.320 85 Q HA 0.675 5.015 4.340 0.000 0.000 0.272 85 Q C -2.407 173.678 176.000 0.142 0.000 1.023 85 Q CA -0.420 55.498 55.803 0.192 0.000 0.855 85 Q CB 2.818 31.619 28.738 0.105 0.000 1.367 85 Q HN 0.562 nan 8.270 nan 0.000 0.406 86 V N 3.319 123.332 119.914 0.165 0.000 2.483 86 V HA 0.497 4.618 4.120 0.000 0.000 0.297 86 V C -0.730 175.407 176.094 0.072 0.000 1.027 86 V CA -0.686 61.666 62.300 0.087 0.000 0.855 86 V CB 1.782 33.627 31.823 0.037 0.000 0.995 86 V HN 0.676 nan 8.190 nan 0.000 0.424 87 E N 3.327 123.569 120.200 0.069 0.000 2.210 87 E HA 0.322 4.672 4.350 0.000 0.000 0.266 87 E C 0.242 176.891 176.600 0.081 0.000 0.883 87 E CA -0.605 55.834 56.400 0.065 0.000 0.761 87 E CB 1.662 31.404 29.700 0.070 0.000 1.156 87 E HN 0.792 nan 8.360 nan 0.000 0.412 88 N N 2.011 120.741 118.700 0.049 0.000 2.714 88 N HA -0.326 4.414 4.740 0.000 0.000 0.252 88 N C 0.711 176.218 175.510 -0.004 0.000 1.014 88 N CA 0.653 53.736 53.050 0.054 0.000 0.735 88 N CB -0.627 37.931 38.487 0.118 0.000 0.924 88 N HN 0.896 nan 8.380 nan 0.000 0.540 89 G N -1.515 107.198 108.800 -0.144 0.000 2.184 89 G HA2 -0.318 3.643 3.960 0.000 0.000 0.264 89 G HA3 -0.318 3.643 3.960 0.000 0.000 0.264 89 G C -0.047 174.432 174.900 -0.702 0.000 0.975 89 G CA 0.681 45.528 45.100 -0.423 0.000 0.642 89 G HN 0.439 nan 8.290 nan 0.000 0.536 90 F N -0.341 119.583 119.950 -0.043 0.000 2.563 90 F HA 0.662 5.190 4.527 0.000 0.000 0.316 90 F C 0.603 176.387 175.800 -0.027 0.000 1.076 90 F CA -1.105 56.873 58.000 -0.037 0.000 0.921 90 F CB 1.752 40.743 39.000 -0.015 0.000 1.209 90 F HN 0.060 nan 8.300 nan 0.000 0.462 91 M N 4.177 123.872 119.600 0.158 0.000 2.268 91 M HA 0.065 4.545 4.480 0.000 0.000 0.349 91 M C 0.858 177.220 176.300 0.103 0.000 1.485 91 M CA 0.219 55.569 55.300 0.084 0.000 1.094 91 M CB 0.614 33.241 32.600 0.046 0.000 1.843 91 M HN 0.659 nan 8.290 nan 0.000 0.460 92 K N 3.851 124.302 120.400 0.085 0.000 2.276 92 K HA 0.168 4.489 4.320 0.000 0.000 0.198 92 K C -0.297 176.341 176.600 0.064 0.000 1.052 92 K CA 1.100 57.431 56.287 0.074 0.000 0.984 92 K CB 0.594 33.135 32.500 0.069 0.000 0.836 92 K HN 0.804 nan 8.250 nan 0.000 0.490 93 Q N -1.021 118.819 119.800 0.066 0.000 2.345 93 Q HA 0.502 4.842 4.340 0.000 0.000 0.275 93 Q C -0.640 175.397 176.000 0.062 0.000 1.063 93 Q CA -0.514 55.329 55.803 0.067 0.000 0.819 93 Q CB 2.510 31.291 28.738 0.070 0.000 1.356 93 Q HN 0.329 nan 8.270 nan 0.000 0.418 94 G N 1.222 110.068 108.800 0.076 0.000 2.250 94 G HA2 0.019 3.979 3.960 0.000 0.000 0.252 94 G HA3 0.019 3.979 3.960 0.000 0.000 0.252 94 G C -1.687 173.285 174.900 0.121 0.000 1.325 94 G CA -0.504 44.637 45.100 0.068 0.000 1.091 94 G HN 0.852 nan 8.290 nan 0.000 0.476 95 H N -0.606 118.487 119.070 0.038 0.000 3.017 95 H HA 0.676 5.232 4.556 0.000 0.000 0.346 95 H C -0.462 174.879 175.328 0.022 0.000 1.286 95 H CA -0.911 55.160 56.048 0.037 0.000 1.120 95 H CB 0.904 30.692 29.762 0.043 0.000 1.860 95 H HN 0.727 nan 8.280 nan 0.000 0.542 96 R N 0.257 120.832 120.500 0.126 0.000 2.641 96 R HA 0.444 4.784 4.340 0.000 0.000 0.269 96 R C 0.483 176.834 176.300 0.085 0.000 1.074 96 R CA 0.856 56.978 56.100 0.037 0.000 1.133 96 R CB 0.584 30.918 30.300 0.056 0.000 1.029 96 R HN 1.004 nan 8.270 nan 0.000 0.488 97 G N 1.366 110.117 108.800 -0.082 0.000 2.447 97 G HA2 -0.209 3.751 3.960 0.000 0.000 0.220 97 G HA3 -0.209 3.751 3.960 0.000 0.000 0.220 97 G C -1.455 173.304 174.900 -0.235 0.000 1.261 97 G CA -0.846 44.180 45.100 -0.123 0.000 1.000 97 G HN 0.581 nan 8.290 nan 0.000 0.515 98 W N 0.564 121.919 121.300 0.093 0.000 2.303 98 W HA 0.549 5.209 4.660 0.000 0.000 0.318 98 W C 1.602 178.157 176.519 0.061 0.000 1.362 98 W CA -0.501 56.879 57.345 0.057 0.000 1.234 98 W CB 0.544 30.049 29.460 0.075 0.000 1.248 98 W HN 0.423 nan 8.180 nan 0.000 0.546 99 L N 4.396 125.731 121.223 0.186 0.000 2.567 99 L HA 0.089 4.429 4.340 0.000 0.000 0.225 99 L C 0.445 177.401 176.870 0.143 0.000 1.119 99 L CA -0.014 54.862 54.840 0.060 0.000 0.871 99 L CB -0.683 41.332 42.059 -0.073 0.000 1.036 99 L HN 0.278 nan 8.230 nan 0.000 0.459 100 V N -4.865 115.168 119.914 0.198 0.000 2.769 100 V HA 0.449 4.569 4.120 0.000 0.000 0.312 100 V C -0.566 175.606 176.094 0.130 0.000 1.061 100 V CA -1.098 61.278 62.300 0.127 0.000 0.931 100 V CB 2.329 34.192 31.823 0.066 0.000 1.010 100 V HN -0.131 nan 8.190 nan 0.000 0.433 101 D N 2.509 122.965 120.400 0.094 0.000 2.358 101 D HA 0.248 4.888 4.640 0.000 0.000 0.258 101 D C 0.604 176.916 176.300 0.020 0.000 1.223 101 D CA 0.323 54.377 54.000 0.089 0.000 0.886 101 D CB 1.236 42.093 40.800 0.095 0.000 1.120 101 D HN 0.684 nan 8.370 nan 0.000 0.482 102 L N 2.740 123.960 121.223 -0.005 0.000 2.664 102 L HA 0.049 4.389 4.340 0.000 0.000 0.233 102 L C 1.889 178.856 176.870 0.161 0.000 1.113 102 L CA 0.331 55.114 54.840 -0.096 0.000 0.896 102 L CB 0.292 42.146 42.059 -0.342 0.000 1.163 102 L HN 0.436 nan 8.230 nan 0.000 0.497 103 T N -4.843 109.846 114.554 0.225 0.000 2.987 103 T HA 0.382 4.733 4.350 0.000 0.000 0.248 103 T C 1.365 176.214 174.700 0.248 0.000 0.997 103 T CA 0.499 62.798 62.100 0.331 0.000 1.013 103 T CB 0.765 69.765 68.868 0.221 0.000 1.077 103 T HN 0.290 nan 8.240 nan 0.000 0.483 104 G N 2.259 111.177 108.800 0.196 0.000 2.591 104 G HA2 -0.363 3.597 3.960 0.000 0.000 0.298 104 G HA3 -0.363 3.597 3.960 0.000 0.000 0.298 104 G C 0.564 175.571 174.900 0.178 0.000 1.195 104 G CA 0.567 45.774 45.100 0.179 0.000 0.989 104 G HN 0.512 nan 8.290 nan 0.000 0.551 105 E N 0.092 120.362 120.200 0.118 0.000 2.442 105 E HA 0.253 4.603 4.350 0.000 0.000 0.195 105 E C 1.084 177.633 176.600 -0.085 0.000 1.030 105 E CA -0.236 56.165 56.400 0.001 0.000 0.869 105 E CB 0.152 29.879 29.700 0.045 0.000 0.857 105 E HN 0.305 nan 8.360 nan 0.000 0.505 106 L N 2.684 123.894 121.223 -0.022 0.000 2.356 106 L HA 0.152 4.492 4.340 0.000 0.000 0.282 106 L C -0.310 176.490 176.870 -0.117 0.000 1.132 106 L CA -0.505 54.277 54.840 -0.097 0.000 0.923 106 L CB 0.231 42.209 42.059 -0.135 0.000 1.278 106 L HN -0.086 nan 8.230 nan 0.000 0.436 107 V N -0.355 119.486 119.914 -0.123 0.000 3.126 107 V HA 0.870 4.990 4.120 0.000 0.000 0.314 107 V C 0.741 176.785 176.094 -0.083 0.000 1.138 107 V CA -0.080 62.175 62.300 -0.075 0.000 1.034 107 V CB 1.469 33.278 31.823 -0.023 0.000 1.075 107 V HN 0.712 nan 8.190 nan 0.000 0.442 108 G N -0.109 108.664 108.800 -0.045 0.000 2.160 108 G HA2 -0.200 3.761 3.960 0.000 0.000 0.251 108 G HA3 -0.200 3.761 3.960 0.000 0.000 0.251 108 G C 0.186 175.037 174.900 -0.083 0.000 1.008 108 G CA 0.278 45.352 45.100 -0.043 0.000 0.724 108 G HN 1.184 nan 8.290 nan 0.000 0.514 109 C N -0.188 119.036 119.300 -0.127 0.000 2.345 109 C HA 0.820 5.280 4.460 0.000 0.000 0.370 109 C C 0.930 175.851 174.990 -0.116 0.000 1.209 109 C CA -0.203 58.721 59.018 -0.156 0.000 2.133 109 C CB 1.914 29.483 27.740 -0.285 0.000 2.293 109 C HN 0.481 nan 8.230 nan 0.000 0.544 110 S N 1.733 117.387 115.700 -0.077 0.000 2.130 110 S HA 0.275 4.745 4.470 0.000 0.000 0.165 110 S C -2.752 171.883 174.600 0.058 0.000 1.677 110 S CA -0.445 57.756 58.200 0.002 0.000 1.227 110 S CB 0.101 63.302 63.200 0.002 0.000 1.115 110 S HN 0.573 nan 8.310 nan 0.000 0.452 111 P HA -0.040 nan 4.420 nan 0.000 0.260 111 P C 0.168 177.494 177.300 0.044 0.000 1.185 111 P CA 0.046 63.114 63.100 -0.053 0.000 0.763 111 P CB 0.383 32.021 31.700 -0.103 0.000 0.776 112 V N 5.888 125.767 119.914 -0.057 0.000 2.509 112 V HA -0.065 4.055 4.120 0.000 0.000 0.297 112 V C 1.257 177.353 176.094 0.004 0.000 1.014 112 V CA 0.711 62.924 62.300 -0.145 0.000 1.127 112 V CB 0.626 32.218 31.823 -0.384 0.000 0.925 112 V HN 0.416 nan 8.190 nan 0.000 0.480 113 V N 6.412 126.356 119.914 0.050 0.000 3.174 113 V HA 0.609 4.729 4.120 0.000 0.000 0.254 113 V C 0.768 176.883 176.094 0.034 0.000 1.120 113 V CA 1.265 63.601 62.300 0.061 0.000 1.114 113 V CB 0.114 31.972 31.823 0.059 0.000 0.756 113 V HN 1.354 nan 8.190 nan 0.000 0.467 114 A N -0.450 122.405 122.820 0.058 0.000 2.522 114 A HA 0.643 4.963 4.320 0.000 0.000 0.291 114 A C -1.136 176.537 177.584 0.149 0.000 1.039 114 A CA -0.421 51.659 52.037 0.072 0.000 0.643 114 A CB 1.026 20.049 19.000 0.037 0.000 1.310 114 A HN 0.230 nan 8.150 nan 0.000 0.436 115 E N 0.030 120.323 120.200 0.155 0.000 2.224 115 E HA 0.668 5.018 4.350 0.000 0.000 0.265 115 E C -2.047 174.723 176.600 0.284 0.000 0.878 115 E CA -0.408 56.104 56.400 0.187 0.000 0.759 115 E CB 1.380 31.111 29.700 0.052 0.000 1.164 115 E HN 0.830 nan 8.360 nan 0.000 0.414 116 F N 3.106 123.173 119.950 0.195 0.000 2.588 116 F HA 0.489 5.016 4.527 0.000 0.000 0.314 116 F C 0.515 176.401 175.800 0.143 0.000 1.134 116 F CA 0.190 58.264 58.000 0.123 0.000 0.961 116 F CB 1.981 41.007 39.000 0.044 0.000 1.239 116 F HN 0.616 nan 8.300 nan 0.000 0.448 117 G N 3.088 111.442 108.800 -0.742 0.000 2.283 117 G HA2 0.114 4.075 3.960 0.000 0.000 0.280 117 G HA3 0.114 4.075 3.960 0.000 0.000 0.280 117 G C 1.118 175.766 174.900 -0.419 0.000 1.029 117 G CA 0.950 45.699 45.100 -0.585 0.000 0.840 117 G HN 2.380 nan 8.290 nan 0.000 0.505 118 G N -1.864 106.727 108.800 -0.349 0.000 2.176 118 G HA2 -0.228 3.732 3.960 0.000 0.000 0.253 118 G HA3 -0.228 3.732 3.960 0.000 0.000 0.253 118 G C 0.104 174.676 174.900 -0.546 0.000 0.979 118 G CA 0.791 45.636 45.100 -0.425 0.000 0.641 118 G HN 1.397 nan 8.290 nan 0.000 0.530 119 H N -0.163 118.833 119.070 -0.124 0.000 2.572 119 H HA 0.529 5.085 4.556 0.000 0.000 0.359 119 H C 0.358 175.588 175.328 -0.164 0.000 1.134 119 H CA -0.668 55.221 56.048 -0.265 0.000 1.187 119 H CB 1.189 30.554 29.762 -0.661 0.000 1.597 119 H HN 0.229 nan 8.280 nan 0.000 0.524 120 R N 1.883 122.325 120.500 -0.097 0.000 2.349 120 R HA 0.310 4.651 4.340 0.000 0.000 0.299 120 R C -0.829 175.371 176.300 -0.167 0.000 1.027 120 R CA -0.395 55.618 56.100 -0.145 0.000 0.958 120 R CB 0.818 30.856 30.300 -0.437 0.000 1.047 120 R HN 0.476 nan 8.270 nan 0.000 0.468 121 Y N 0.286 120.619 120.300 0.054 0.000 2.429 121 Y HA 0.455 5.005 4.550 0.000 0.000 0.342 121 Y C 0.341 176.324 175.900 0.139 0.000 1.004 121 Y CA -0.781 57.410 58.100 0.151 0.000 1.075 121 Y CB 2.030 40.553 38.460 0.104 0.000 1.214 121 Y HN 0.616 nan 8.280 nan 0.000 0.455 122 A N 1.708 124.748 122.820 0.365 0.000 2.302 122 A HA 0.588 4.908 4.320 0.000 0.000 0.285 122 A C 0.213 177.907 177.584 0.183 0.000 1.105 122 A CA -0.417 51.797 52.037 0.296 0.000 0.816 122 A CB 0.158 19.320 19.000 0.270 0.000 1.067 122 A HN 0.800 nan 8.150 nan 0.000 0.489 123 S N 0.883 116.671 115.700 0.147 0.000 2.640 123 S HA 0.762 5.233 4.470 0.000 0.000 0.262 123 S C 0.826 175.491 174.600 0.109 0.000 1.232 123 S CA 0.216 58.491 58.200 0.125 0.000 0.988 123 S CB 0.290 63.586 63.200 0.161 0.000 1.034 123 S HN 2.709 nan 8.310 nan 0.000 0.569 124 G N -0.080 108.785 108.800 0.108 0.000 2.512 124 G HA2 -0.101 3.859 3.960 0.000 0.000 0.210 124 G HA3 -0.101 3.859 3.960 0.000 0.000 0.210 124 G C -0.650 174.288 174.900 0.064 0.000 1.295 124 G CA -0.148 45.005 45.100 0.089 0.000 0.934 124 G HN 1.085 nan 8.290 nan 0.000 0.554 125 M N 0.488 120.116 119.600 0.047 0.000 2.268 125 M HA 0.640 5.120 4.480 0.000 0.000 0.344 125 M C -0.546 175.769 176.300 0.025 0.000 1.106 125 M CA -0.825 54.493 55.300 0.030 0.000 1.010 125 M CB 1.545 34.159 32.600 0.023 0.000 1.649 125 M HN 0.544 nan 8.290 nan 0.000 0.443 126 V N 6.820 126.743 119.914 0.015 0.000 2.370 126 V HA 0.445 4.565 4.120 0.000 0.000 0.283 126 V C -0.129 175.965 176.094 0.001 0.000 1.023 126 V CA -0.570 61.736 62.300 0.009 0.000 0.857 126 V CB 1.417 33.237 31.823 -0.004 0.000 0.985 126 V HN 0.788 nan 8.190 nan 0.000 0.443 127 I N 4.929 125.507 120.570 0.013 0.000 2.336 127 I HA 0.387 4.557 4.170 0.000 0.000 0.292 127 I C -0.518 175.614 176.117 0.025 0.000 0.991 127 I CA -0.592 60.722 61.300 0.024 0.000 1.227 127 I CB 1.996 40.019 38.000 0.039 0.000 1.366 127 I HN 0.303 nan 8.210 nan 0.000 0.466 128 V N 6.205 126.131 119.914 0.019 0.000 2.311 128 V HA 0.407 4.527 4.120 0.000 0.000 0.275 128 V C 0.111 176.279 176.094 0.123 0.000 1.022 128 V CA -0.090 62.227 62.300 0.028 0.000 0.830 128 V CB 1.152 32.917 31.823 -0.097 0.000 1.012 128 V HN 0.856 nan 8.190 nan 0.000 0.452 129 T N 2.896 117.569 114.554 0.199 0.000 2.590 129 T HA 0.912 5.262 4.350 0.000 0.000 0.282 129 T C -0.259 174.565 174.700 0.208 0.000 0.989 129 T CA 0.252 62.463 62.100 0.185 0.000 1.091 129 T CB 1.776 70.709 68.868 0.109 0.000 1.460 129 T HN 1.578 nan 8.240 nan 0.000 0.499 130 G N 1.100 109.961 108.800 0.102 0.000 2.406 130 G HA2 0.249 4.210 3.960 0.000 0.000 0.680 130 G HA3 0.249 4.210 3.960 0.000 0.000 0.680 130 G C -1.578 173.319 174.900 -0.005 0.000 1.338 130 G CA -0.713 44.403 45.100 0.025 0.000 0.941 130 G HN 0.659 nan 8.290 nan 0.000 0.633 131 K N -0.154 120.222 120.400 -0.040 0.000 2.240 131 K HA 0.890 5.211 4.320 0.000 0.000 0.237 131 K C 0.813 177.366 176.600 -0.078 0.000 1.027 131 K CA 0.549 56.812 56.287 -0.039 0.000 0.937 131 K CB 1.158 33.640 32.500 -0.030 0.000 1.171 131 K HN 2.434 nan 8.250 nan 0.000 0.479 132 G N 0.618 109.383 108.800 -0.059 0.000 2.483 132 G HA2 -0.213 3.748 3.960 0.000 0.000 0.521 132 G HA3 -0.213 3.748 3.960 0.000 0.000 0.521 132 G C -0.042 174.824 174.900 -0.057 0.000 1.278 132 G CA -0.487 44.568 45.100 -0.075 0.000 0.965 132 G HN 0.479 nan 8.290 nan 0.000 0.504 133 N N 0.095 118.760 118.700 -0.058 0.000 2.412 133 N HA 0.129 4.869 4.740 0.000 0.000 0.184 133 N C 0.926 176.442 175.510 0.011 0.000 1.101 133 N CA 0.898 53.938 53.050 -0.018 0.000 0.881 133 N CB 0.234 38.716 38.487 -0.008 0.000 0.969 133 N HN 0.504 nan 8.380 nan 0.000 0.459 134 S N 0.347 116.007 115.700 -0.066 0.000 2.510 134 S HA 0.314 4.784 4.470 0.000 0.000 0.279 134 S C 0.838 175.565 174.600 0.212 0.000 1.284 134 S CA -0.732 57.466 58.200 -0.005 0.000 1.059 134 S CB 0.924 63.840 63.200 -0.474 0.000 0.901 134 S HN 0.272 nan 8.310 nan 0.000 0.491 135 G N 2.694 111.722 108.800 0.380 0.000 2.361 135 G HA2 0.233 4.193 3.960 0.000 0.000 0.260 135 G HA3 0.233 4.193 3.960 0.000 0.000 0.260 135 G C 0.570 175.727 174.900 0.428 0.000 1.261 135 G CA -0.463 44.855 45.100 0.364 0.000 0.897 135 G HN 0.563 nan 8.290 nan 0.000 0.499 136 K N 1.371 121.966 120.400 0.324 0.000 2.007 136 K HA -0.024 4.297 4.320 0.000 0.000 0.206 136 K C 2.843 179.496 176.600 0.088 0.000 1.047 136 K CA 1.565 57.988 56.287 0.226 0.000 0.937 136 K CB -0.575 32.036 32.500 0.185 0.000 0.718 136 K HN 0.475 nan 8.250 nan 0.000 0.438 137 T N 1.495 116.127 114.554 0.130 0.000 2.684 137 T HA -0.099 4.252 4.350 0.000 0.000 0.267 137 T C -1.066 173.738 174.700 0.174 0.000 1.036 137 T CA 1.641 63.830 62.100 0.149 0.000 1.148 137 T CB -0.920 68.062 68.868 0.190 0.000 0.863 137 T HN 0.143 nan 8.240 nan 0.000 0.436 138 P HA -0.006 nan 4.420 nan 0.000 0.218 138 P C 1.633 178.930 177.300 -0.004 0.000 1.149 138 P CA 0.473 63.670 63.100 0.160 0.000 0.817 138 P CB -0.105 31.765 31.700 0.283 0.000 0.785 139 L N 0.347 121.503 121.223 -0.112 0.000 2.072 139 L HA -0.080 4.260 4.340 0.000 0.000 0.205 139 L C 2.145 178.799 176.870 -0.360 0.000 1.079 139 L CA 2.036 56.655 54.840 -0.369 0.000 0.752 139 L CB -1.279 40.314 42.059 -0.777 0.000 0.906 139 L HN -0.055 nan 8.230 nan 0.000 0.436 140 V N -2.669 117.073 119.914 -0.287 0.000 2.407 140 V HA -0.251 3.869 4.120 0.000 0.000 0.248 140 V C 2.533 178.364 176.094 -0.439 0.000 1.055 140 V CA 1.471 63.565 62.300 -0.343 0.000 1.049 140 V CB -1.199 30.451 31.823 -0.288 0.000 0.662 140 V HN 0.445 nan 8.190 nan 0.000 0.455 141 H N 0.985 119.920 119.070 -0.225 0.000 2.389 141 H HA 0.111 4.668 4.556 0.001 0.000 0.299 141 H C 2.513 177.614 175.328 -0.380 0.000 1.081 141 H CA 1.907 57.794 56.048 -0.268 0.000 1.345 141 H CB -0.217 29.526 29.762 -0.032 0.000 1.393 141 H HN 0.588 nan 8.280 nan 0.000 0.520 142 A N 0.931 123.635 122.820 -0.193 0.000 1.930 142 A HA -0.073 4.247 4.320 0.000 0.000 0.217 142 A C 2.650 179.988 177.584 -0.411 0.000 1.175 142 A CA 0.698 52.584 52.037 -0.250 0.000 0.627 142 A CB -0.707 18.163 19.000 -0.216 0.000 0.815 142 A HN 0.283 nan 8.150 nan 0.000 0.443 143 L N -0.844 120.103 121.223 -0.461 0.000 2.093 143 L HA -0.097 4.244 4.340 0.000 0.000 0.208 143 L C 2.745 179.260 176.870 -0.592 0.000 1.085 143 L CA 1.118 55.639 54.840 -0.532 0.000 0.755 143 L CB -0.684 41.097 42.059 -0.465 0.000 0.904 143 L HN 0.508 nan 8.230 nan 0.000 0.435 144 G N -0.797 107.583 108.800 -0.700 0.000 2.446 144 G HA2 -0.306 3.654 3.960 0.000 0.000 0.217 144 G HA3 -0.306 3.654 3.960 0.000 0.000 0.217 144 G C 1.485 175.907 174.900 -0.796 0.000 1.168 144 G CA 0.533 45.077 45.100 -0.927 0.000 0.771 144 G HN 0.282 nan 8.290 nan 0.000 0.551 145 E N 1.044 120.815 120.200 -0.714 0.000 2.072 145 E HA -0.056 4.294 4.350 0.000 0.000 0.191 145 E C 2.842 179.260 176.600 -0.303 0.000 0.985 145 E CA 1.172 57.424 56.400 -0.248 0.000 0.801 145 E CB -0.355 29.287 29.700 -0.097 0.000 0.750 145 E HN 0.281 nan 8.360 nan 0.000 0.452 146 A N 1.222 123.718 122.820 -0.539 0.000 1.873 146 A HA -0.099 4.221 4.320 0.000 0.000 0.215 146 A C 2.422 179.631 177.584 -0.625 0.000 1.186 146 A CA 1.193 52.709 52.037 -0.868 0.000 0.616 146 A CB -0.650 17.283 19.000 -1.779 0.000 0.823 146 A HN 0.297 nan 8.150 nan 0.000 0.442 147 L N -0.725 120.180 121.223 -0.530 0.000 2.291 147 L HA -0.011 4.329 4.340 0.000 0.000 0.214 147 L C 2.678 179.430 176.870 -0.197 0.000 1.120 147 L CA 0.633 55.273 54.840 -0.333 0.000 0.799 147 L CB -0.764 41.090 42.059 -0.342 0.000 0.925 147 L HN 0.480 nan 8.230 nan 0.000 0.446 148 G N -0.153 108.537 108.800 -0.184 0.000 2.418 148 G HA2 0.093 4.053 3.960 0.000 0.000 0.217 148 G HA3 0.093 4.053 3.960 0.000 0.000 0.217 148 G C 1.278 176.147 174.900 -0.052 0.000 1.158 148 G CA 0.897 45.951 45.100 -0.077 0.000 0.771 148 G HN 0.513 nan 8.290 nan 0.000 0.545 149 G N 0.444 109.209 108.800 -0.057 0.000 2.675 149 G HA2 -0.397 3.563 3.960 0.000 0.000 0.312 149 G HA3 -0.397 3.563 3.960 0.000 0.000 0.312 149 G C 1.216 176.123 174.900 0.012 0.000 1.186 149 G CA 0.982 46.079 45.100 -0.005 0.000 0.965 149 G HN 0.537 nan 8.290 nan 0.000 0.548 150 K N 1.470 121.879 120.400 0.015 0.000 2.365 150 K HA 0.142 4.463 4.320 0.000 0.000 0.197 150 K C 0.068 176.677 176.600 0.015 0.000 1.042 150 K CA 0.775 57.073 56.287 0.018 0.000 0.987 150 K CB 0.080 32.592 32.500 0.021 0.000 0.779 150 K HN 0.456 nan 8.250 nan 0.000 0.484 151 D N 1.106 121.512 120.400 0.009 0.000 2.217 151 D HA 0.163 4.803 4.640 0.000 0.000 0.248 151 D C -0.331 175.977 176.300 0.015 0.000 1.008 151 D CA -0.310 53.697 54.000 0.012 0.000 0.914 151 D CB 1.419 42.220 40.800 0.003 0.000 1.182 151 D HN -0.144 nan 8.370 nan 0.000 0.451 152 K N 0.654 121.052 120.400 -0.002 0.000 2.185 152 K HA 0.216 4.536 4.320 0.000 0.000 0.271 152 K C -0.334 176.235 176.600 -0.052 0.000 1.013 152 K CA -0.495 55.760 56.287 -0.052 0.000 0.943 152 K CB 0.648 33.070 32.500 -0.129 0.000 0.998 152 K HN 0.404 nan 8.250 nan 0.000 0.468 153 Y N -0.956 119.264 120.300 -0.133 0.000 2.419 153 Y HA 0.621 5.171 4.550 0.000 0.000 0.328 153 Y C -0.413 175.356 175.900 -0.219 0.000 1.162 153 Y CA -1.489 56.511 58.100 -0.167 0.000 1.174 153 Y CB 0.862 39.235 38.460 -0.146 0.000 1.228 153 Y HN 0.481 nan 8.280 nan 0.000 0.473 154 A N 1.970 124.683 122.820 -0.179 0.000 2.309 154 A HA 0.634 4.954 4.320 0.000 0.000 0.298 154 A C -0.458 177.095 177.584 -0.051 0.000 1.165 154 A CA -0.588 51.283 52.037 -0.278 0.000 0.821 154 A CB 0.141 18.939 19.000 -0.338 0.000 1.102 154 A HN 0.813 nan 8.150 nan 0.000 0.500 155 T N 2.108 116.616 114.554 -0.078 0.000 2.779 155 T HA 0.482 4.832 4.350 0.000 0.000 0.280 155 T C -0.558 174.141 174.700 -0.002 0.000 0.987 155 T CA -0.241 61.877 62.100 0.029 0.000 0.966 155 T CB 1.078 70.005 68.868 0.098 0.000 0.933 155 T HN 0.389 nan 8.240 nan 0.000 0.442 156 V N 5.206 125.141 119.914 0.034 0.000 2.357 156 V HA 0.429 4.549 4.120 0.000 0.000 0.284 156 V C 0.268 176.426 176.094 0.106 0.000 1.018 156 V CA -0.815 61.525 62.300 0.066 0.000 0.841 156 V CB 1.075 32.955 31.823 0.095 0.000 0.991 156 V HN 0.705 nan 8.190 nan 0.000 0.437 157 R N 4.118 124.621 120.500 0.005 0.000 2.312 157 R HA 0.662 5.002 4.340 0.000 0.000 0.311 157 R C -1.270 175.092 176.300 0.105 0.000 1.004 157 R CA -0.425 55.594 56.100 -0.135 0.000 0.902 157 R CB 1.717 31.535 30.300 -0.804 0.000 1.073 157 R HN 0.577 nan 8.270 nan 0.000 0.457 158 F N 0.210 120.191 119.950 0.053 0.000 2.615 158 F HA 0.361 4.888 4.527 0.001 0.000 0.312 158 F C 0.208 176.033 175.800 0.041 0.000 1.119 158 F CA -0.364 57.593 58.000 -0.072 0.000 0.979 158 F CB 1.967 40.528 39.000 -0.731 0.000 1.266 158 F HN 0.716 nan 8.300 nan 0.000 0.444 159 G N 3.780 112.114 108.800 -0.777 0.000 2.350 159 G HA2 -0.142 3.818 3.960 0.000 0.000 0.298 159 G HA3 -0.142 3.818 3.960 0.000 0.000 0.298 159 G C -0.682 173.998 174.900 -0.366 0.000 1.037 159 G CA 0.351 45.031 45.100 -0.701 0.000 1.074 159 G HN 0.560 nan 8.290 nan 0.000 0.511 160 E N -0.326 119.647 120.200 -0.378 0.000 2.272 160 E HA 0.345 4.695 4.350 0.000 0.000 0.269 160 E C -2.317 174.006 176.600 -0.462 0.000 0.877 160 E CA -2.017 54.057 56.400 -0.545 0.000 0.755 160 E CB 2.381 31.457 29.700 -1.040 0.000 1.192 160 E HN 0.087 nan 8.360 nan 0.000 0.422 161 P HA 0.180 nan 4.420 nan 0.000 0.228 161 P C -0.425 176.771 177.300 -0.173 0.000 1.748 161 P CA 0.224 63.212 63.100 -0.187 0.000 0.909 161 P CB -0.035 31.586 31.700 -0.131 0.000 1.882 162 L N -0.301 120.788 121.223 -0.224 0.000 2.283 162 L HA 0.429 4.769 4.340 0.000 0.000 0.259 162 L C 0.776 177.695 176.870 0.080 0.000 1.027 162 L CA -1.214 53.565 54.840 -0.102 0.000 0.828 162 L CB 1.787 43.732 42.059 -0.190 0.000 1.380 162 L HN -0.061 nan 8.230 nan 0.000 0.425 163 S N -0.319 115.445 115.700 0.106 0.000 2.560 163 S HA 0.310 4.781 4.470 0.000 0.000 0.284 163 S C 1.089 175.793 174.600 0.173 0.000 1.327 163 S CA 0.127 58.395 58.200 0.114 0.000 1.055 163 S CB 0.831 64.071 63.200 0.067 0.000 0.868 163 S HN 1.155 nan 8.310 nan 0.000 0.506 164 G N 1.216 110.085 108.800 0.115 0.000 2.196 164 G HA2 -0.304 3.657 3.960 0.000 0.000 0.268 164 G HA3 -0.304 3.657 3.960 0.000 0.000 0.268 164 G C -0.111 174.835 174.900 0.076 0.000 0.975 164 G CA 0.536 45.681 45.100 0.074 0.000 0.648 164 G HN 0.847 nan 8.290 nan 0.000 0.538 165 Y N 1.038 121.345 120.300 0.011 0.000 2.436 165 Y HA 0.365 4.915 4.550 0.000 0.000 0.336 165 Y C 0.957 176.870 175.900 0.021 0.000 1.049 165 Y CA -0.046 58.062 58.100 0.013 0.000 1.294 165 Y CB 0.624 39.070 38.460 -0.023 0.000 1.179 165 Y HN 0.324 nan 8.280 nan 0.000 0.520 166 N N 1.108 119.900 118.700 0.153 0.000 2.518 166 N HA 0.049 4.789 4.740 0.000 0.000 0.266 166 N C 0.393 176.019 175.510 0.194 0.000 1.196 166 N CA 0.364 53.523 53.050 0.182 0.000 0.947 166 N CB 0.838 39.450 38.487 0.209 0.000 1.098 166 N HN 0.668 nan 8.380 nan 0.000 0.450 167 T N -1.774 112.868 114.554 0.148 0.000 3.111 167 T HA 0.152 4.502 4.350 0.000 0.000 0.284 167 T C -0.198 174.666 174.700 0.274 0.000 0.983 167 T CA -0.514 61.581 62.100 -0.009 0.000 0.900 167 T CB -0.186 68.637 68.868 -0.075 0.000 1.132 167 T HN 0.453 nan 8.240 nan 0.000 0.531 168 D N 0.781 121.420 120.400 0.399 0.000 2.317 168 D HA 0.228 4.868 4.640 0.000 0.000 0.234 168 D C 0.438 177.018 176.300 0.467 0.000 1.112 168 D CA -0.800 53.429 54.000 0.381 0.000 0.840 168 D CB 0.958 41.899 40.800 0.235 0.000 1.078 168 D HN 0.051 nan 8.370 nan 0.000 0.486 169 F N 4.949 125.100 119.950 0.335 0.000 2.120 169 F HA -0.266 4.261 4.527 0.000 0.000 0.300 169 F C 1.688 177.560 175.800 0.120 0.000 1.095 169 F CA 1.501 59.599 58.000 0.164 0.000 1.249 169 F CB 0.076 39.195 39.000 0.198 0.000 0.995 169 F HN 0.392 nan 8.300 nan 0.000 0.480 170 N N 0.080 118.920 118.700 0.233 0.000 2.223 170 N HA -0.137 4.604 4.740 0.000 0.000 0.185 170 N C 2.002 177.526 175.510 0.024 0.000 1.016 170 N CA 1.462 54.586 53.050 0.123 0.000 0.863 170 N CB -0.625 37.983 38.487 0.202 0.000 0.983 170 N HN 0.266 nan 8.380 nan 0.000 0.429 171 V N 0.839 120.789 119.914 0.061 0.000 2.591 171 V HA -0.125 3.995 4.120 0.000 0.000 0.249 171 V C 1.929 178.023 176.094 -0.001 0.000 1.053 171 V CA 0.767 63.099 62.300 0.053 0.000 1.068 171 V CB -0.585 31.300 31.823 0.103 0.000 0.689 171 V HN 0.111 nan 8.190 nan 0.000 0.462 172 F N 1.877 121.637 119.950 -0.315 0.000 2.069 172 F HA -0.198 4.330 4.527 0.001 0.000 0.298 172 F C 2.342 177.836 175.800 -0.510 0.000 1.113 172 F CA 2.302 59.975 58.000 -0.545 0.000 1.214 172 F CB -0.710 37.558 39.000 -1.221 0.000 0.978 172 F HN 0.119 nan 8.300 nan 0.000 0.474 173 V N -1.593 117.919 119.914 -0.671 0.000 2.759 173 V HA -0.177 3.943 4.120 0.000 0.000 0.256 173 V C 2.167 178.041 176.094 -0.366 0.000 1.080 173 V CA 2.162 64.078 62.300 -0.641 0.000 1.101 173 V CB -0.937 30.576 31.823 -0.517 0.000 0.698 173 V HN 0.492 nan 8.190 nan 0.000 0.477 174 D N 0.540 120.826 120.400 -0.189 0.000 2.149 174 D HA -0.203 4.437 4.640 0.000 0.000 0.201 174 D C 1.680 177.856 176.300 -0.206 0.000 0.972 174 D CA 1.614 55.587 54.000 -0.044 0.000 0.835 174 D CB 0.000 40.864 40.800 0.105 0.000 0.966 174 D HN 0.483 nan 8.370 nan 0.000 0.476 175 D N 0.438 120.726 120.400 -0.185 0.000 2.117 175 D HA -0.079 4.561 4.640 0.000 0.000 0.198 175 D C 2.307 178.461 176.300 -0.244 0.000 0.982 175 D CA 0.449 54.353 54.000 -0.159 0.000 0.828 175 D CB -0.220 40.537 40.800 -0.072 0.000 0.967 175 D HN 0.362 nan 8.370 nan 0.000 0.464 176 I N 1.056 121.398 120.570 -0.380 0.000 2.179 176 I HA -0.269 3.902 4.170 0.000 0.000 0.242 176 I C 2.452 178.352 176.117 -0.362 0.000 1.088 176 I CA 1.046 62.107 61.300 -0.398 0.000 1.357 176 I CB -0.184 37.459 38.000 -0.595 0.000 1.051 176 I HN -0.073 nan 8.210 nan 0.000 0.409 177 A N 0.861 123.384 122.820 -0.496 0.000 1.883 177 A HA -0.279 4.041 4.320 0.000 0.000 0.217 177 A C 2.426 179.685 177.584 -0.542 0.000 1.186 177 A CA 2.092 53.745 52.037 -0.641 0.000 0.624 177 A CB -0.735 17.561 19.000 -1.174 0.000 0.822 177 A HN 0.396 nan 8.150 nan 0.000 0.444 178 R N -0.338 119.848 120.500 -0.522 0.000 2.081 178 R HA -0.100 4.240 4.340 0.000 0.000 0.235 178 R C 2.246 178.482 176.300 -0.107 0.000 1.131 178 R CA 1.604 57.532 56.100 -0.287 0.000 0.960 178 R CB -0.466 29.726 30.300 -0.180 0.000 0.856 178 R HN 0.417 nan 8.270 nan 0.000 0.436 179 A N 0.995 123.771 122.820 -0.073 0.000 1.902 179 A HA -0.164 4.156 4.320 0.000 0.000 0.217 179 A C 2.246 179.888 177.584 0.096 0.000 1.181 179 A CA 1.715 53.797 52.037 0.075 0.000 0.623 179 A CB -0.448 18.558 19.000 0.010 0.000 0.818 179 A HN 0.400 nan 8.150 nan 0.000 0.443 180 M N -0.864 118.751 119.600 0.025 0.000 2.229 180 M HA -0.017 4.463 4.480 0.000 0.000 0.264 180 M C 2.007 178.432 176.300 0.207 0.000 1.063 180 M CA 1.051 56.432 55.300 0.136 0.000 1.114 180 M CB -0.412 32.261 32.600 0.121 0.000 1.387 180 M HN 0.343 nan 8.290 nan 0.000 0.420 181 L N -0.289 120.992 121.223 0.096 0.000 2.201 181 L HA -0.197 4.143 4.340 0.000 0.000 0.212 181 L C 1.972 178.849 176.870 0.013 0.000 1.105 181 L CA 1.275 56.173 54.840 0.097 0.000 0.775 181 L CB -0.217 41.844 42.059 0.003 0.000 0.913 181 L HN 0.415 nan 8.230 nan 0.000 0.440 182 Q N -2.330 117.443 119.800 -0.045 0.000 2.214 182 Q HA 0.210 4.550 4.340 0.000 0.000 0.229 182 Q C -0.389 175.319 176.000 -0.488 0.000 0.835 182 Q CA 0.024 55.665 55.803 -0.270 0.000 0.953 182 Q CB 1.102 29.587 28.738 -0.422 0.000 1.131 182 Q HN 0.430 nan 8.270 nan 0.000 0.501 183 H N -0.812 118.379 119.070 0.202 0.000 2.930 183 H HA 0.264 4.821 4.556 0.001 0.000 0.371 183 H C -0.054 175.180 175.328 -0.157 0.000 1.169 183 H CA -0.468 55.616 56.048 0.060 0.000 1.157 183 H CB 1.910 31.665 29.762 -0.013 0.000 1.789 183 H HN -0.045 nan 8.280 nan 0.000 0.547 184 R N 1.300 121.458 120.500 -0.571 0.000 2.127 184 R HA 0.126 4.466 4.340 0.000 0.000 0.217 184 R C -0.414 175.692 176.300 -0.323 0.000 1.074 184 R CA 0.614 56.150 56.100 -0.939 0.000 0.991 184 R CB 0.500 29.965 30.300 -1.393 0.000 0.895 184 R HN 0.223 nan 8.270 nan 0.000 0.450 185 V N 2.506 122.317 119.914 -0.172 0.000 2.378 185 V HA 0.404 4.524 4.120 0.000 0.000 0.288 185 V C -0.515 175.570 176.094 -0.015 0.000 1.016 185 V CA -0.623 61.621 62.300 -0.093 0.000 0.840 185 V CB 1.615 33.381 31.823 -0.096 0.000 0.994 185 V HN 0.114 nan 8.190 nan 0.000 0.431 186 I N 5.401 125.956 120.570 -0.026 0.000 2.545 186 I HA 0.673 4.844 4.170 0.000 0.000 0.292 186 I C -0.538 175.558 176.117 -0.034 0.000 1.040 186 I CA -1.106 60.194 61.300 -0.001 0.000 1.068 186 I CB 2.401 40.402 38.000 0.002 0.000 1.251 186 I HN 0.485 nan 8.210 nan 0.000 0.424 187 V N 4.006 123.915 119.914 -0.008 0.000 2.604 187 V HA 0.645 4.765 4.120 0.000 0.000 0.305 187 V C -0.572 175.516 176.094 -0.010 0.000 1.043 187 V CA -0.597 61.659 62.300 -0.073 0.000 0.888 187 V CB 1.944 33.645 31.823 -0.203 0.000 0.995 187 V HN 0.561 nan 8.190 nan 0.000 0.429 188 I N 3.496 124.075 120.570 0.014 0.000 2.362 188 I HA 0.435 4.605 4.170 0.000 0.000 0.289 188 I C -0.889 175.298 176.117 0.118 0.000 0.994 188 I CA -0.088 61.285 61.300 0.122 0.000 1.158 188 I CB 1.721 39.834 38.000 0.189 0.000 1.315 188 I HN 0.717 nan 8.210 nan 0.000 0.451 189 D N 5.868 126.364 120.400 0.160 0.000 2.454 189 D HA 0.305 4.945 4.640 0.000 0.000 0.225 189 D C -0.657 175.791 176.300 0.248 0.000 1.081 189 D CA 0.174 54.282 54.000 0.180 0.000 0.864 189 D CB 0.949 41.896 40.800 0.246 0.000 1.040 189 D HN 0.481 nan 8.370 nan 0.000 0.517 190 S N 2.980 118.792 115.700 0.187 0.000 3.542 190 S HA -0.121 4.350 4.470 0.000 0.000 0.793 190 S C 0.734 175.451 174.600 0.196 0.000 0.495 190 S CA -0.379 57.912 58.200 0.152 0.000 1.474 190 S CB -1.028 62.219 63.200 0.078 0.000 0.927 190 S HN 0.616 nan 8.310 nan 0.000 1.064 191 L N 3.734 125.076 121.223 0.198 0.000 2.591 191 L HA 0.093 4.433 4.340 0.000 0.000 0.228 191 L C 2.286 179.270 176.870 0.190 0.000 1.133 191 L CA 0.499 55.488 54.840 0.247 0.000 0.880 191 L CB -0.196 41.988 42.059 0.208 0.000 1.033 191 L HN 0.658 nan 8.230 nan 0.000 0.450 192 K N 1.062 121.534 120.400 0.120 0.000 2.015 192 K HA -0.260 4.060 4.320 0.000 0.000 0.216 192 K C 1.447 178.090 176.600 0.072 0.000 1.052 192 K CA 2.128 58.458 56.287 0.071 0.000 0.937 192 K CB -0.126 32.385 32.500 0.019 0.000 0.719 192 K HN 0.441 nan 8.250 nan 0.000 0.446 193 N N -0.122 118.603 118.700 0.041 0.000 2.573 193 N HA -0.098 4.643 4.740 0.000 0.000 0.187 193 N C 1.403 177.046 175.510 0.221 0.000 1.107 193 N CA 0.251 53.329 53.050 0.047 0.000 0.918 193 N CB 0.259 38.640 38.487 -0.175 0.000 0.966 193 N HN 0.040 nan 8.380 nan 0.000 0.448 194 V N 1.163 121.253 119.914 0.293 0.000 2.426 194 V HA -0.040 4.080 4.120 0.000 0.000 0.242 194 V C 1.381 177.588 176.094 0.188 0.000 1.036 194 V CA 0.735 63.231 62.300 0.326 0.000 1.044 194 V CB -0.005 32.065 31.823 0.411 0.000 0.688 194 V HN 0.164 nan 8.190 nan 0.000 0.462 208 S N 4.596 120.252 115.700 -0.074 0.000 2.580 208 S HA 0.244 4.715 4.470 0.000 0.000 0.266 208 S C 1.009 175.576 174.600 -0.056 0.000 1.354 208 S CA -0.163 57.977 58.200 -0.101 0.000 1.008 208 S CB 1.466 64.543 63.200 -0.205 0.000 0.898 208 S HN 0.830 nan 8.310 nan 0.000 0.555 209 R N 1.013 121.494 120.500 -0.032 0.000 2.092 209 R HA -0.005 4.335 4.340 0.000 0.000 0.231 209 R C 2.466 178.817 176.300 0.086 0.000 1.119 209 R CA 1.418 57.546 56.100 0.048 0.000 0.970 209 R CB -1.213 29.107 30.300 0.033 0.000 0.864 209 R HN 0.899 nan 8.270 nan 0.000 0.440 210 G N -0.050 108.740 108.800 -0.017 0.000 2.446 210 G HA2 -0.314 3.647 3.960 0.000 0.000 0.217 210 G HA3 -0.314 3.647 3.960 0.000 0.000 0.217 210 G C 1.473 176.382 174.900 0.015 0.000 1.168 210 G CA 0.850 45.973 45.100 0.038 0.000 0.771 210 G HN 0.469 nan 8.290 nan 0.000 0.551 211 A N 0.333 122.963 122.820 -0.317 0.000 1.902 211 A HA 0.059 4.379 4.320 0.000 0.000 0.217 211 A C 2.200 179.859 177.584 0.125 0.000 1.181 211 A CA 1.660 53.643 52.037 -0.091 0.000 0.623 211 A CB -0.573 18.334 19.000 -0.154 0.000 0.818 211 A HN 0.437 nan 8.150 nan 0.000 0.443 212 F N 1.286 121.235 119.950 -0.003 0.000 2.134 212 F HA -0.171 4.356 4.527 0.000 0.000 0.299 212 F C 1.768 177.601 175.800 0.055 0.000 1.097 212 F CA 2.044 60.061 58.000 0.029 0.000 1.264 212 F CB -0.221 38.784 39.000 0.009 0.000 1.001 212 F HN 0.228 nan 8.300 nan 0.000 0.479 213 D N 0.577 121.048 120.400 0.119 0.000 2.104 213 D HA -0.201 4.439 4.640 0.000 0.000 0.194 213 D C 2.264 178.548 176.300 -0.027 0.000 0.994 213 D CA 1.481 55.500 54.000 0.033 0.000 0.830 213 D CB -0.739 40.140 40.800 0.132 0.000 0.959 213 D HN 0.322 nan 8.370 nan 0.000 0.452 214 L N 0.413 121.682 121.223 0.075 0.000 2.012 214 L HA -0.157 4.183 4.340 0.000 0.000 0.210 214 L C 2.094 178.954 176.870 -0.017 0.000 1.073 214 L CA 1.302 56.176 54.840 0.057 0.000 0.748 214 L CB -0.631 41.546 42.059 0.198 0.000 0.891 214 L HN -0.012 nan 8.230 nan 0.000 0.431 215 L N -0.875 120.329 121.223 -0.033 0.000 2.079 215 L HA -0.191 4.149 4.340 0.000 0.000 0.210 215 L C 2.537 179.318 176.870 -0.149 0.000 1.081 215 L CA 1.837 56.633 54.840 -0.074 0.000 0.752 215 L CB -1.122 40.886 42.059 -0.085 0.000 0.896 215 L HN 0.305 nan 8.230 nan 0.000 0.433 216 S N -1.107 114.434 115.700 -0.264 0.000 2.446 216 S HA -0.047 4.423 4.470 0.000 0.000 0.225 216 S C 1.314 175.847 174.600 -0.111 0.000 1.016 216 S CA 0.726 58.779 58.200 -0.244 0.000 0.943 216 S CB 0.017 62.981 63.200 -0.393 0.000 0.786 216 S HN 0.472 nan 8.310 nan 0.000 0.508 217 D N 1.195 121.545 120.400 -0.084 0.000 2.323 217 D HA 0.175 4.815 4.640 0.000 0.000 0.218 217 D C 1.799 178.082 176.300 -0.029 0.000 0.973 217 D CA 0.128 54.103 54.000 -0.041 0.000 0.890 217 D CB -0.333 40.441 40.800 -0.044 0.000 1.011 217 D HN 0.246 nan 8.370 nan 0.000 0.499 218 I N 1.613 122.156 120.570 -0.045 0.000 2.151 218 I HA -0.250 3.920 4.170 0.000 0.000 0.243 218 I C 2.190 178.315 176.117 0.014 0.000 1.080 218 I CA 1.801 63.079 61.300 -0.037 0.000 1.339 218 I CB -0.148 37.817 38.000 -0.058 0.000 1.039 218 I HN -0.001 nan 8.210 nan 0.000 0.409 219 G N -0.116 108.695 108.800 0.018 0.000 2.446 219 G HA2 -0.306 3.655 3.960 0.000 0.000 0.217 219 G HA3 -0.306 3.655 3.960 0.000 0.000 0.217 219 G C 1.715 176.661 174.900 0.076 0.000 1.168 219 G CA 0.813 45.937 45.100 0.041 0.000 0.771 219 G HN 0.585 nan 8.290 nan 0.000 0.551 220 A N 0.371 123.238 122.820 0.079 0.000 1.930 220 A HA 0.098 4.418 4.320 0.000 0.000 0.217 220 A C 2.477 180.190 177.584 0.215 0.000 1.175 220 A CA 1.732 53.843 52.037 0.123 0.000 0.627 220 A CB -0.336 18.729 19.000 0.108 0.000 0.815 220 A HN 0.385 nan 8.150 nan 0.000 0.443 221 M N -0.399 119.322 119.600 0.201 0.000 2.080 221 M HA -0.185 4.295 4.480 0.000 0.000 0.260 221 M C 2.552 179.146 176.300 0.490 0.000 1.068 221 M CA 1.693 57.206 55.300 0.355 0.000 1.109 221 M CB -0.438 32.187 32.600 0.041 0.000 1.342 221 M HN 0.472 nan 8.290 nan 0.000 0.405 222 A N 0.221 123.202 122.820 0.269 0.000 1.877 222 A HA -0.044 4.276 4.320 0.000 0.000 0.216 222 A C 2.370 180.102 177.584 0.247 0.000 1.186 222 A CA 1.893 54.078 52.037 0.247 0.000 0.620 222 A CB -1.051 18.035 19.000 0.143 0.000 0.822 222 A HN 0.506 nan 8.150 nan 0.000 0.443 223 A N -0.539 122.399 122.820 0.198 0.000 1.940 223 A HA -0.088 4.232 4.320 0.000 0.000 0.219 223 A C 2.424 180.133 177.584 0.209 0.000 1.176 223 A CA 2.120 54.255 52.037 0.164 0.000 0.631 223 A CB -0.839 18.220 19.000 0.100 0.000 0.814 223 A HN 0.453 nan 8.150 nan 0.000 0.446 224 S N -0.898 114.947 115.700 0.242 0.000 2.383 224 S HA -0.132 4.339 4.470 0.000 0.000 0.227 224 S C 2.073 176.796 174.600 0.206 0.000 1.026 224 S CA 1.589 59.923 58.200 0.223 0.000 0.981 224 S CB -0.244 63.059 63.200 0.172 0.000 0.818 224 S HN 0.631 nan 8.310 nan 0.000 0.472 225 R N 0.943 121.514 120.500 0.118 0.000 2.193 225 R HA 0.109 4.449 4.340 0.000 0.000 0.213 225 R C 1.321 177.766 176.300 0.241 0.000 1.055 225 R CA 1.186 57.276 56.100 -0.017 0.000 0.995 225 R CB -0.534 29.851 30.300 0.141 0.000 0.893 225 R HN 0.389 nan 8.270 nan 0.000 0.459 226 G N -0.708 108.358 108.800 0.443 0.000 2.141 226 G HA2 -0.282 3.678 3.960 0.000 0.000 0.242 226 G HA3 -0.282 3.678 3.960 0.000 0.000 0.242 226 G C 0.297 175.424 174.900 0.379 0.000 0.982 226 G CA 0.303 45.724 45.100 0.535 0.000 0.662 226 G HN 0.603 nan 8.290 nan 0.000 0.527 227 C N -1.050 118.441 119.300 0.317 0.000 2.349 227 C HA 0.923 5.384 4.460 0.000 0.000 0.361 227 C C 0.684 175.735 174.990 0.102 0.000 1.189 227 C CA -0.887 58.221 59.018 0.151 0.000 2.155 227 C CB 1.847 29.698 27.740 0.185 0.000 2.336 227 C HN 1.076 nan 8.230 nan 0.000 0.540 228 V N 1.814 121.743 119.914 0.024 0.000 2.604 228 V HA 0.709 4.830 4.120 0.000 0.000 0.305 228 V C -0.755 175.336 176.094 -0.006 0.000 1.043 228 V CA -0.270 62.042 62.300 0.020 0.000 0.888 228 V CB 1.894 33.716 31.823 -0.001 0.000 0.995 228 V HN 0.924 nan 8.190 nan 0.000 0.429 229 V N 8.165 128.080 119.914 0.002 0.000 2.357 229 V HA 0.504 4.625 4.120 0.000 0.000 0.284 229 V C -0.175 175.901 176.094 -0.031 0.000 1.018 229 V CA -0.352 61.938 62.300 -0.016 0.000 0.841 229 V CB 1.488 33.307 31.823 -0.007 0.000 0.991 229 V HN 0.734 nan 8.190 nan 0.000 0.437 230 I N 4.794 125.325 120.570 -0.066 0.000 2.307 230 I HA 0.682 4.852 4.170 0.000 0.000 0.289 230 I C 0.411 176.486 176.117 -0.069 0.000 1.021 230 I CA -0.138 61.106 61.300 -0.093 0.000 1.224 230 I CB 1.392 39.285 38.000 -0.178 0.000 1.376 230 I HN 0.631 nan 8.210 nan 0.000 0.470 231 A N 4.750 127.554 122.820 -0.027 0.000 2.318 231 A HA 0.688 5.008 4.320 0.000 0.000 0.317 231 A C 0.065 177.663 177.584 0.022 0.000 1.159 231 A CA -0.598 51.452 52.037 0.020 0.000 0.799 231 A CB 0.954 19.995 19.000 0.070 0.000 1.194 231 A HN 0.689 nan 8.150 nan 0.000 0.479 232 S N 1.563 117.282 115.700 0.032 0.000 2.548 232 S HA 0.534 5.004 4.470 0.000 0.000 0.277 232 S C -0.491 174.156 174.600 0.079 0.000 1.315 232 S CA -0.341 57.886 58.200 0.046 0.000 1.050 232 S CB 0.976 64.207 63.200 0.052 0.000 0.918 232 S HN 1.250 nan 8.310 nan 0.000 0.497 233 L N 3.251 124.524 121.223 0.083 0.000 2.492 233 L HA 0.463 4.804 4.340 0.000 0.000 0.258 233 L C -0.897 176.023 176.870 0.084 0.000 1.028 233 L CA -0.389 54.502 54.840 0.085 0.000 0.900 233 L CB 1.088 43.197 42.059 0.082 0.000 1.191 233 L HN 0.798 nan 8.230 nan 0.000 0.459 234 N N 6.028 124.772 118.700 0.074 0.000 2.405 234 N HA 0.287 5.028 4.740 0.000 0.000 0.260 234 N C -2.308 173.233 175.510 0.051 0.000 1.152 234 N CA -1.170 51.920 53.050 0.066 0.000 0.948 234 N CB 1.268 39.787 38.487 0.054 0.000 1.111 234 N HN 0.391 nan 8.380 nan 0.000 0.485 235 P HA 0.086 nan 4.420 nan 0.000 0.244 235 P C 0.729 178.045 177.300 0.026 0.000 1.769 235 P CA -0.204 62.918 63.100 0.038 0.000 1.102 235 P CB -0.125 31.597 31.700 0.037 0.000 1.937 236 T N -0.704 113.864 114.554 0.023 0.000 2.706 236 T HA -0.040 4.310 4.350 0.000 0.000 0.255 236 T C 1.163 175.869 174.700 0.011 0.000 1.048 236 T CA 0.473 62.581 62.100 0.014 0.000 1.153 236 T CB -0.932 67.942 68.868 0.009 0.000 0.865 236 T HN 0.300 nan 8.240 nan 0.000 0.414 237 S N 1.469 117.176 115.700 0.012 0.000 2.558 237 S HA 0.039 4.509 4.470 0.000 0.000 0.287 237 S C 0.520 175.126 174.600 0.010 0.000 1.321 237 S CA -0.219 57.986 58.200 0.010 0.000 1.048 237 S CB -0.400 62.807 63.200 0.012 0.000 0.844 237 S HN 0.556 nan 8.310 nan 0.000 0.512 238 N N 1.814 120.518 118.700 0.007 0.000 2.273 238 N HA 0.082 4.822 4.740 0.000 0.000 0.231 238 N C -1.210 174.305 175.510 0.008 0.000 1.134 238 N CA -0.182 52.872 53.050 0.007 0.000 0.856 238 N CB 0.303 38.792 38.487 0.004 0.000 1.068 238 N HN 0.590 nan 8.380 nan 0.000 0.510 239 D N 1.473 121.879 120.400 0.010 0.000 2.393 239 D HA -0.021 4.619 4.640 0.000 0.000 0.232 239 D C 1.191 177.499 176.300 0.013 0.000 1.192 239 D CA -0.416 53.590 54.000 0.010 0.000 0.882 239 D CB 0.548 41.354 40.800 0.010 0.000 1.038 239 D HN 0.205 nan 8.370 nan 0.000 0.499 240 D N 4.119 124.526 120.400 0.012 0.000 2.254 240 D HA -0.346 4.295 4.640 0.000 0.000 0.201 240 D C 1.315 177.625 176.300 0.017 0.000 0.998 240 D CA 1.217 55.225 54.000 0.013 0.000 0.885 240 D CB -0.069 40.738 40.800 0.011 0.000 0.915 240 D HN 0.689 nan 8.370 nan 0.000 0.460 241 K N 1.417 121.827 120.400 0.017 0.000 2.062 241 K HA -0.097 4.223 4.320 0.000 0.000 0.205 241 K C 2.719 179.336 176.600 0.029 0.000 1.051 241 K CA 1.403 57.703 56.287 0.021 0.000 0.941 241 K CB -0.628 31.883 32.500 0.017 0.000 0.719 241 K HN 0.439 nan 8.250 nan 0.000 0.440 242 I N -1.243 119.344 120.570 0.029 0.000 2.852 242 I HA -0.039 4.132 4.170 0.000 0.000 0.264 242 I C 1.874 178.013 176.117 0.036 0.000 1.179 242 I CA 0.225 61.547 61.300 0.037 0.000 1.480 242 I CB 0.042 38.063 38.000 0.035 0.000 1.111 242 I HN -0.147 nan 8.210 nan 0.000 0.441 243 V N 1.743 121.675 119.914 0.029 0.000 2.392 243 V HA -0.259 3.861 4.120 0.000 0.000 0.249 243 V C 2.622 178.734 176.094 0.030 0.000 1.059 243 V CA 2.344 64.660 62.300 0.027 0.000 1.051 243 V CB -0.794 31.041 31.823 0.020 0.000 0.658 243 V HN 0.473 nan 8.190 nan 0.000 0.455 244 E N -0.493 119.726 120.200 0.031 0.000 2.285 244 E HA -0.109 4.242 4.350 0.000 0.000 0.194 244 E C 1.742 178.368 176.600 0.042 0.000 0.997 244 E CA 0.411 56.831 56.400 0.033 0.000 0.845 244 E CB -0.110 29.608 29.700 0.030 0.000 0.782 244 E HN 0.435 nan 8.360 nan 0.000 0.491 245 L N -0.717 120.535 121.223 0.048 0.000 2.179 245 L HA -0.004 4.336 4.340 0.000 0.000 0.208 245 L C 1.887 178.791 176.870 0.057 0.000 1.096 245 L CA 1.066 55.943 54.840 0.061 0.000 0.779 245 L CB -0.260 41.842 42.059 0.070 0.000 0.922 245 L HN 0.016 nan 8.230 nan 0.000 0.443 246 V N -0.522 119.422 119.914 0.050 0.000 2.427 246 V HA -0.247 3.873 4.120 0.000 0.000 0.248 246 V C 2.553 178.672 176.094 0.043 0.000 1.051 246 V CA 1.652 63.982 62.300 0.049 0.000 1.048 246 V CB -0.500 31.350 31.823 0.046 0.000 0.666 246 V HN 0.409 nan 8.190 nan 0.000 0.456 247 K N -0.579 119.843 120.400 0.037 0.000 2.025 247 K HA -0.154 4.166 4.320 0.000 0.000 0.207 247 K C 2.325 178.944 176.600 0.032 0.000 1.049 247 K CA 1.198 57.504 56.287 0.031 0.000 0.933 247 K CB -0.159 32.358 32.500 0.027 0.000 0.714 247 K HN 0.291 nan 8.250 nan 0.000 0.438 248 E N 0.579 120.801 120.200 0.036 0.000 2.058 248 E HA -0.181 4.169 4.350 0.000 0.000 0.194 248 E C 1.940 178.559 176.600 0.031 0.000 0.997 248 E CA 1.356 57.778 56.400 0.036 0.000 0.801 248 E CB -0.202 29.527 29.700 0.048 0.000 0.746 248 E HN 0.300 nan 8.360 nan 0.000 0.450 249 A N 0.594 123.435 122.820 0.035 0.000 1.902 249 A HA -0.157 4.163 4.320 0.000 0.000 0.217 249 A C 2.499 180.099 177.584 0.027 0.000 1.181 249 A CA 1.975 54.029 52.037 0.029 0.000 0.623 249 A CB -0.529 18.496 19.000 0.041 0.000 0.818 249 A HN 0.218 nan 8.150 nan 0.000 0.443 250 S N -1.041 114.678 115.700 0.032 0.000 2.383 250 S HA -0.128 4.342 4.470 0.000 0.000 0.227 250 S C 2.087 176.699 174.600 0.020 0.000 1.026 250 S CA 1.325 59.543 58.200 0.029 0.000 0.981 250 S CB -0.256 62.964 63.200 0.034 0.000 0.818 250 S HN 0.655 nan 8.310 nan 0.000 0.472 251 R N 0.694 121.205 120.500 0.018 0.000 2.066 251 R HA 0.092 4.432 4.340 0.000 0.000 0.224 251 R C 1.565 177.870 176.300 0.009 0.000 1.122 251 R CA 1.445 57.553 56.100 0.012 0.000 0.974 251 R CB -0.067 30.242 30.300 0.014 0.000 0.871 251 R HN 0.296 nan 8.270 nan 0.000 0.435 252 S N -0.422 115.285 115.700 0.012 0.000 2.520 252 S HA 0.163 4.634 4.470 0.000 0.000 0.219 252 S C 0.858 175.461 174.600 0.004 0.000 1.028 252 S CA -0.152 58.054 58.200 0.009 0.000 0.921 252 S CB 0.414 63.623 63.200 0.015 0.000 0.844 252 S HN 0.436 nan 8.310 nan 0.000 0.495 253 N N 0.948 119.649 118.700 0.002 0.000 2.236 253 N HA 0.196 4.937 4.740 0.000 0.000 0.196 253 N C -0.567 174.946 175.510 0.004 0.000 1.114 253 N CA -0.040 53.007 53.050 -0.006 0.000 0.859 253 N CB 0.548 39.024 38.487 -0.019 0.000 0.982 253 N HN 0.044 nan 8.380 nan 0.000 0.493 254 S N -0.496 115.209 115.700 0.008 0.000 2.509 254 S HA 0.208 4.678 4.470 0.000 0.000 0.297 254 S C 0.919 175.523 174.600 0.007 0.000 1.118 254 S CA -0.653 57.554 58.200 0.012 0.000 1.074 254 S CB 2.033 65.243 63.200 0.015 0.000 1.038 254 S HN 0.043 nan 8.310 nan 0.000 0.498 255 T N 1.843 116.404 114.554 0.011 0.000 2.937 255 T HA 0.105 4.455 4.350 0.000 0.000 0.260 255 T C 0.561 175.257 174.700 -0.007 0.000 1.051 255 T CA 0.707 62.809 62.100 0.004 0.000 1.141 255 T CB 0.116 68.998 68.868 0.022 0.000 0.879 255 T HN 0.482 nan 8.240 nan 0.000 0.459 256 S N 0.159 115.864 115.700 0.009 0.000 2.595 256 S HA 0.747 5.218 4.470 0.000 0.000 0.281 256 S C -1.670 172.936 174.600 0.010 0.000 1.117 256 S CA -0.789 57.415 58.200 0.007 0.000 0.873 256 S CB 2.401 65.628 63.200 0.044 0.000 1.108 256 S HN 0.220 nan 8.310 nan 0.000 0.477 257 L N 2.056 123.281 121.223 0.003 0.000 2.410 257 L HA 0.765 5.105 4.340 0.000 0.000 0.270 257 L C -1.710 175.171 176.870 0.018 0.000 0.983 257 L CA -0.415 54.434 54.840 0.015 0.000 0.822 257 L CB 1.762 43.830 42.059 0.015 0.000 1.285 257 L HN 0.462 nan 8.230 nan 0.000 0.409 258 V N 6.699 126.638 119.914 0.043 0.000 2.376 258 V HA 0.534 4.654 4.120 0.000 0.000 0.287 258 V C -0.352 175.879 176.094 0.227 0.000 1.015 258 V CA -0.384 61.962 62.300 0.078 0.000 0.834 258 V CB 1.419 33.222 31.823 -0.033 0.000 1.001 258 V HN 0.720 nan 8.190 nan 0.000 0.428 259 I N 4.401 125.142 120.570 0.285 0.000 2.545 259 I HA 0.572 4.742 4.170 0.000 0.000 0.292 259 I C 0.642 176.871 176.117 0.187 0.000 1.040 259 I CA -0.240 61.224 61.300 0.273 0.000 1.068 259 I CB 2.407 40.469 38.000 0.103 0.000 1.251 259 I HN 0.740 nan 8.210 nan 0.000 0.424 260 S N 4.299 119.915 115.700 -0.140 0.000 2.584 260 S HA 0.389 4.860 4.470 0.000 0.000 0.270 260 S C 0.173 174.555 174.600 -0.364 0.000 1.346 260 S CA -0.005 57.753 58.200 -0.737 0.000 1.018 260 S CB 1.119 63.721 63.200 -0.997 0.000 0.899 260 S HN 0.767 nan 8.310 nan 0.000 0.542 261 T N -1.839 112.484 114.554 -0.385 0.000 2.762 261 T HA 0.445 4.795 4.350 0.000 0.000 0.272 261 T C 0.177 174.768 174.700 -0.181 0.000 0.982 261 T CA -0.719 61.257 62.100 -0.206 0.000 1.013 261 T CB 0.517 69.298 68.868 -0.145 0.000 1.309 261 T HN 0.455 nan 8.240 nan 0.000 0.572 262 D N 0.029 120.361 120.400 -0.114 0.000 2.264 262 D HA 0.047 4.687 4.640 0.000 0.000 0.208 262 D C 0.523 176.771 176.300 -0.085 0.000 0.966 262 D CA 0.754 54.702 54.000 -0.086 0.000 0.864 262 D CB -0.099 40.668 40.800 -0.055 0.000 0.933 262 D HN 0.277 nan 8.370 nan 0.000 0.499 263 V N 2.801 122.658 119.914 -0.096 0.000 2.350 263 V HA 0.060 4.181 4.120 0.000 0.000 0.276 263 V C -0.150 175.880 176.094 -0.108 0.000 1.028 263 V CA -0.919 61.337 62.300 -0.074 0.000 0.860 263 V CB 1.459 33.255 31.823 -0.044 0.000 0.990 263 V HN -0.102 nan 8.190 nan 0.000 0.453 264 D N 4.146 124.502 120.400 -0.074 0.000 2.533 264 D HA 0.320 4.960 4.640 0.000 0.000 0.236 264 D C 1.282 177.561 176.300 -0.036 0.000 1.137 264 D CA 1.798 55.761 54.000 -0.062 0.000 0.867 264 D CB 0.906 41.707 40.800 0.002 0.000 1.170 264 D HN 0.967 nan 8.370 nan 0.000 0.474 265 G N 2.255 111.024 108.800 -0.052 0.000 2.199 265 G HA2 -0.296 3.664 3.960 0.000 0.000 0.254 265 G HA3 -0.296 3.664 3.960 0.000 0.000 0.254 265 G C 0.334 175.264 174.900 0.049 0.000 0.982 265 G CA 0.307 45.432 45.100 0.041 0.000 0.632 265 G HN 0.602 nan 8.290 nan 0.000 0.529 266 E N -0.293 119.838 120.200 -0.115 0.000 2.166 266 E HA 0.586 4.936 4.350 0.000 0.000 0.275 266 E C -0.673 175.807 176.600 -0.200 0.000 0.941 266 E CA -1.107 55.271 56.400 -0.036 0.000 0.784 266 E CB 0.867 30.547 29.700 -0.033 0.000 1.115 266 E HN 0.274 nan 8.360 nan 0.000 0.399 267 W N 1.893 123.178 121.300 -0.026 0.000 2.975 267 W HA 0.314 4.975 4.660 0.000 0.000 0.342 267 W C -0.673 175.814 176.519 -0.053 0.000 1.168 267 W CA -0.681 56.643 57.345 -0.036 0.000 1.141 267 W CB 1.322 30.758 29.460 -0.040 0.000 1.445 267 W HN 0.434 nan 8.180 nan 0.000 0.560 268 Q N 0.384 120.291 119.800 0.178 0.000 2.356 268 Q HA 0.776 5.116 4.340 0.000 0.000 0.270 268 Q C -1.832 174.148 176.000 -0.034 0.000 1.058 268 Q CA -0.842 54.976 55.803 0.026 0.000 0.802 268 Q CB 2.284 31.023 28.738 0.002 0.000 1.303 268 Q HN 0.351 nan 8.270 nan 0.000 0.444 269 V N 3.760 123.532 119.914 -0.237 0.000 2.459 269 V HA 0.446 4.566 4.120 0.000 0.000 0.295 269 V C -0.657 175.295 176.094 -0.238 0.000 1.029 269 V CA -0.837 61.283 62.300 -0.300 0.000 0.874 269 V CB 1.487 32.915 31.823 -0.659 0.000 0.985 269 V HN 0.715 nan 8.190 nan 0.000 0.438 270 L N 4.136 125.288 121.223 -0.118 0.000 2.325 270 L HA 0.606 4.947 4.340 0.000 0.000 0.281 270 L C 0.033 176.857 176.870 -0.077 0.000 1.004 270 L CA 0.009 54.798 54.840 -0.085 0.000 0.823 270 L CB 1.648 43.678 42.059 -0.049 0.000 1.236 270 L HN 0.642 nan 8.230 nan 0.000 0.415 271 T N 3.327 117.822 114.554 -0.099 0.000 2.792 271 T HA 0.481 4.831 4.350 0.000 0.000 0.280 271 T C 0.271 174.852 174.700 -0.199 0.000 0.990 271 T CA -0.669 61.354 62.100 -0.129 0.000 0.960 271 T CB 1.602 70.382 68.868 -0.147 0.000 0.939 271 T HN 0.337 nan 8.240 nan 0.000 0.439 272 R N 1.792 122.189 120.500 -0.172 0.000 2.267 272 R HA 0.294 4.635 4.340 0.000 0.000 0.319 272 R C 1.457 177.553 176.300 -0.339 0.000 1.067 272 R CA -0.208 55.777 56.100 -0.191 0.000 0.936 272 R CB 0.519 30.754 30.300 -0.109 0.000 1.006 272 R HN 0.791 nan 8.270 nan 0.000 0.452 273 T N -1.001 113.277 114.554 -0.460 0.000 3.081 273 T HA 0.262 4.612 4.350 0.000 0.000 0.250 273 T C 0.811 175.282 174.700 -0.382 0.000 1.100 273 T CA 0.181 61.823 62.100 -0.764 0.000 1.038 273 T CB 0.546 68.840 68.868 -0.957 0.000 0.962 273 T HN 0.693 nan 8.240 nan 0.000 0.516 274 G N 0.801 109.474 108.800 -0.211 0.000 2.328 274 G HA2 0.312 4.273 3.960 0.000 0.000 0.299 274 G HA3 0.312 4.273 3.960 0.000 0.000 0.299 274 G C -1.669 173.187 174.900 -0.073 0.000 1.435 274 G CA -0.873 44.157 45.100 -0.118 0.000 0.865 274 G HN 0.383 nan 8.290 nan 0.000 0.601 275 E N -0.076 120.093 120.200 -0.050 0.000 2.415 275 E HA 0.401 4.751 4.350 0.000 0.000 0.260 275 E C 1.333 177.930 176.600 -0.005 0.000 1.016 275 E CA 0.907 57.295 56.400 -0.019 0.000 0.924 275 E CB 0.081 29.776 29.700 -0.007 0.000 0.961 275 E HN 2.286 nan 8.360 nan 0.000 0.459 276 G N 3.453 112.260 108.800 0.011 0.000 2.168 276 G HA2 -0.253 3.708 3.960 0.000 0.000 0.263 276 G HA3 -0.253 3.708 3.960 0.000 0.000 0.263 276 G C -0.153 174.759 174.900 0.021 0.000 0.977 276 G CA 0.444 45.562 45.100 0.031 0.000 0.659 276 G HN 0.411 nan 8.290 nan 0.000 0.533 277 L N -0.211 121.010 121.223 -0.003 0.000 2.376 277 L HA 0.613 4.953 4.340 0.000 0.000 0.267 277 L C 0.978 177.839 176.870 -0.015 0.000 1.035 277 L CA -0.825 54.017 54.840 0.005 0.000 0.800 277 L CB 0.637 42.693 42.059 -0.006 0.000 1.290 277 L HN 0.343 nan 8.230 nan 0.000 0.462 278 Q N 0.074 119.872 119.800 -0.003 0.000 2.260 278 Q HA 0.440 4.780 4.340 0.000 0.000 0.242 278 Q C -0.661 175.299 176.000 -0.066 0.000 0.932 278 Q CA -0.530 55.263 55.803 -0.018 0.000 0.891 278 Q CB 0.991 29.735 28.738 0.009 0.000 1.222 278 Q HN 0.324 nan 8.270 nan 0.000 0.453 279 R N 0.948 121.410 120.500 -0.063 0.000 2.459 279 R HA 0.450 4.790 4.340 0.000 0.000 0.281 279 R C -0.470 175.785 176.300 -0.075 0.000 1.050 279 R CA -0.338 55.706 56.100 -0.093 0.000 1.055 279 R CB 0.633 30.892 30.300 -0.068 0.000 1.045 279 R HN 0.422 nan 8.270 nan 0.000 0.495 280 L N 0.146 121.308 121.223 -0.100 0.000 2.322 280 L HA 0.560 4.901 4.340 0.000 0.000 0.269 280 L C 0.194 177.044 176.870 -0.033 0.000 1.012 280 L CA -0.646 54.166 54.840 -0.047 0.000 0.815 280 L CB 2.158 44.191 42.059 -0.043 0.000 1.295 280 L HN 0.553 nan 8.230 nan 0.000 0.438 281 T N 0.443 114.999 114.554 0.003 0.000 2.933 281 T HA 0.565 4.915 4.350 0.000 0.000 0.305 281 T C -1.476 173.244 174.700 0.033 0.000 1.092 281 T CA -0.470 61.615 62.100 -0.025 0.000 1.008 281 T CB 0.905 69.758 68.868 -0.024 0.000 1.102 281 T HN 0.846 nan 8.240 nan 0.000 0.469 282 H N 0.457 119.455 119.070 -0.119 0.000 3.042 282 H HA 0.552 5.108 4.556 0.000 0.000 0.346 282 H C -1.638 173.636 175.328 -0.090 0.000 1.294 282 H CA -0.771 55.178 56.048 -0.165 0.000 1.141 282 H CB 1.217 30.688 29.762 -0.485 0.000 1.872 282 H HN 0.529 nan 8.280 nan 0.000 0.541 283 T N 2.503 117.111 114.554 0.089 0.000 2.859 283 T HA 0.520 4.870 4.350 0.000 0.000 0.281 283 T C 0.248 175.059 174.700 0.185 0.000 1.005 283 T CA -0.735 61.418 62.100 0.088 0.000 1.025 283 T CB 1.181 70.102 68.868 0.088 0.000 0.977 283 T HN 0.312 nan 8.240 nan 0.000 0.458 284 L N 2.661 123.994 121.223 0.183 0.000 2.346 284 L HA 0.547 4.887 4.340 0.000 0.000 0.274 284 L C -0.281 176.698 176.870 0.182 0.000 1.007 284 L CA -1.137 53.833 54.840 0.216 0.000 0.818 284 L CB 1.804 43.989 42.059 0.209 0.000 1.284 284 L HN 0.354 nan 8.230 nan 0.000 0.424 285 Q N 1.734 121.606 119.800 0.121 0.000 2.306 285 Q HA 0.686 5.026 4.340 0.000 0.000 0.265 285 Q C -0.377 175.480 176.000 -0.237 0.000 1.022 285 Q CA -0.484 55.336 55.803 0.027 0.000 0.853 285 Q CB 2.541 31.350 28.738 0.117 0.000 1.327 285 Q HN 0.789 nan 8.270 nan 0.000 0.449 286 T N -2.335 112.031 114.554 -0.312 0.000 2.841 286 T HA 0.864 5.214 4.350 0.000 0.000 0.296 286 T C -0.597 173.867 174.700 -0.394 0.000 1.166 286 T CA -0.700 61.116 62.100 -0.474 0.000 1.007 286 T CB 1.707 70.467 68.868 -0.180 0.000 1.253 286 T HN 0.616 nan 8.240 nan 0.000 0.511 287 S N -0.122 115.399 115.700 -0.299 0.000 2.565 287 S HA 0.667 5.137 4.470 0.000 0.000 0.269 287 S C -1.910 172.620 174.600 -0.118 0.000 1.153 287 S CA -1.040 57.118 58.200 -0.070 0.000 0.835 287 S CB 0.757 64.080 63.200 0.205 0.000 1.122 287 S HN 0.744 nan 8.310 nan 0.000 0.462 288 Y N 0.506 120.856 120.300 0.084 0.000 2.352 288 Y HA 0.722 5.272 4.550 0.000 0.000 0.326 288 Y C 1.185 177.121 175.900 0.059 0.000 1.166 288 Y CA 0.531 58.672 58.100 0.067 0.000 1.182 288 Y CB 1.735 40.228 38.460 0.056 0.000 1.216 288 Y HN 1.123 nan 8.280 nan 0.000 0.474 289 G N 0.732 109.664 108.800 0.221 0.000 3.122 289 G HA2 0.311 4.272 3.960 0.000 0.000 0.180 289 G HA3 0.311 4.272 3.960 0.000 0.000 0.180 289 G C -0.893 174.057 174.900 0.083 0.000 1.279 289 G CA -0.882 44.292 45.100 0.124 0.000 0.987 289 G HN 0.528 nan 8.290 nan 0.000 0.589 290 E N 0.479 120.690 120.200 0.018 0.000 2.413 290 E HA 0.075 4.425 4.350 0.000 0.000 0.263 290 E C -0.256 176.326 176.600 -0.029 0.000 1.015 290 E CA 0.022 56.361 56.400 -0.103 0.000 0.916 290 E CB 0.149 29.756 29.700 -0.155 0.000 0.947 290 E HN 0.505 nan 8.360 nan 0.000 0.440 291 H N 1.319 120.414 119.070 0.041 0.000 2.741 291 H HA -0.176 4.380 4.556 0.000 0.000 0.305 291 H C 0.174 175.531 175.328 0.049 0.000 1.169 291 H CA 0.835 56.900 56.048 0.030 0.000 1.144 291 H CB -1.778 27.997 29.762 0.022 0.000 1.397 291 H HN 0.606 nan 8.280 nan 0.000 0.409 292 S N -2.837 112.945 115.700 0.136 0.000 3.490 292 S HA -0.173 4.297 4.470 0.000 0.000 0.301 292 S C 0.742 175.538 174.600 0.328 0.000 1.233 292 S CA 0.663 58.979 58.200 0.194 0.000 0.914 292 S CB -1.202 62.051 63.200 0.089 0.000 1.047 292 S HN 0.362 nan 8.310 nan 0.000 0.602 293 V N 1.916 121.973 119.914 0.238 0.000 2.470 293 V HA 0.330 4.450 4.120 0.000 0.000 0.276 293 V C 0.332 176.516 176.094 0.150 0.000 1.040 293 V CA -0.096 62.304 62.300 0.168 0.000 1.008 293 V CB 1.138 33.032 31.823 0.118 0.000 0.990 293 V HN 0.429 nan 8.190 nan 0.000 0.477 294 L N 5.832 127.086 121.223 0.052 0.000 2.325 294 L HA 0.615 4.956 4.340 0.000 0.000 0.279 294 L C 0.266 177.084 176.870 -0.087 0.000 1.054 294 L CA 0.701 55.458 54.840 -0.137 0.000 0.804 294 L CB 1.926 43.803 42.059 -0.304 0.000 1.200 294 L HN 0.684 nan 8.230 nan 0.000 0.436 295 T N 5.580 120.084 114.554 -0.083 0.000 2.824 295 T HA 0.541 4.891 4.350 0.000 0.000 0.282 295 T C -0.236 174.443 174.700 -0.034 0.000 0.993 295 T CA -0.232 61.870 62.100 0.004 0.000 0.967 295 T CB 0.899 69.835 68.868 0.114 0.000 0.960 295 T HN 0.385 nan 8.240 nan 0.000 0.441 296 I N 4.323 124.916 120.570 0.037 0.000 2.325 296 I HA 0.226 4.396 4.170 0.000 0.000 0.291 296 I C 0.344 176.606 176.117 0.240 0.000 1.019 296 I CA -0.838 60.503 61.300 0.068 0.000 1.302 296 I CB 0.510 38.610 38.000 0.167 0.000 1.401 296 I HN 0.535 nan 8.210 nan 0.000 0.485 297 H N 4.496 123.643 119.070 0.128 0.000 2.707 297 H HA 0.195 4.751 4.556 0.000 0.000 0.359 297 H C 0.594 175.954 175.328 0.053 0.000 1.113 297 H CA -0.348 55.752 56.048 0.085 0.000 1.422 297 H CB 0.818 30.620 29.762 0.067 0.000 1.443 297 H HN 0.502 nan 8.280 nan 0.000 0.591 298 T N 0.688 115.306 114.554 0.106 0.000 3.058 298 T HA 0.092 4.442 4.350 0.000 0.000 0.278 298 T C 0.714 175.390 174.700 -0.040 0.000 0.974 298 T CA -0.125 61.940 62.100 -0.058 0.000 0.893 298 T CB 0.296 69.020 68.868 -0.239 0.000 1.138 298 T HN 0.573 nan 8.240 nan 0.000 0.529 307 A N 1.398 124.238 122.820 0.032 0.000 2.322 307 A HA 0.756 5.076 4.320 0.000 0.000 0.269 307 A C -0.008 177.582 177.584 0.010 0.000 1.094 307 A CA 0.261 52.309 52.037 0.019 0.000 0.807 307 A CB 0.866 19.880 19.000 0.023 0.000 1.047 307 A HN 0.948 nan 8.150 nan 0.000 0.487 308 S N 0.581 116.281 115.700 -0.001 0.000 2.599 308 S HA 0.824 5.295 4.470 0.000 0.000 0.294 308 S C 0.095 174.693 174.600 -0.004 0.000 1.094 308 S CA -0.120 58.078 58.200 -0.003 0.000 0.931 308 S CB 1.549 64.743 63.200 -0.009 0.000 1.093 308 S HN 1.483 nan 8.310 nan 0.000 0.488 309 G N 0.667 109.466 108.800 -0.002 0.000 2.491 309 G HA2 0.450 4.410 3.960 0.000 0.000 0.327 309 G HA3 0.450 4.410 3.960 0.000 0.000 0.327 309 G C 0.384 175.283 174.900 -0.003 0.000 1.189 309 G CA -0.898 44.201 45.100 -0.001 0.000 0.956 309 G HN 0.604 nan 8.290 nan 0.000 0.491 310 K N 0.230 120.629 120.400 -0.001 0.000 2.209 310 K HA -0.081 4.240 4.320 0.000 0.000 0.204 310 K C 2.578 179.178 176.600 -0.000 0.000 1.048 310 K CA 1.223 57.509 56.287 -0.001 0.000 0.940 310 K CB -0.602 31.899 32.500 0.001 0.000 0.729 310 K HN 0.441 nan 8.250 nan 0.000 0.451 311 A N 1.693 124.513 122.820 0.000 0.000 1.845 311 A HA -0.144 4.176 4.320 0.000 0.000 0.215 311 A C 2.300 179.883 177.584 -0.001 0.000 1.195 311 A CA 1.360 53.397 52.037 0.001 0.000 0.616 311 A CB -0.634 18.367 19.000 0.001 0.000 0.832 311 A HN 0.194 nan 8.150 nan 0.000 0.443 312 I N -0.481 120.088 120.570 -0.001 0.000 2.118 312 I HA -0.345 3.825 4.170 0.000 0.000 0.241 312 I C 2.801 178.916 176.117 -0.004 0.000 1.070 312 I CA 2.040 63.339 61.300 -0.003 0.000 1.327 312 I CB -0.500 37.498 38.000 -0.003 0.000 1.034 312 I HN 0.477 nan 8.210 nan 0.000 0.405 313 Q N 1.083 120.880 119.800 -0.005 0.000 2.112 313 Q HA -0.210 4.130 4.340 0.000 0.000 0.206 313 Q C 2.059 178.058 176.000 -0.002 0.000 0.987 313 Q CA 2.728 58.528 55.803 -0.006 0.000 0.858 313 Q CB -0.769 27.964 28.738 -0.007 0.000 0.905 313 Q HN 0.399 nan 8.270 nan 0.000 0.420 314 T N -0.107 114.446 114.554 -0.000 0.000 2.821 314 T HA -0.060 4.290 4.350 0.000 0.000 0.267 314 T C 1.746 176.447 174.700 0.001 0.000 1.046 314 T CA 1.227 63.328 62.100 0.002 0.000 1.139 314 T CB -0.238 68.632 68.868 0.003 0.000 0.871 314 T HN 0.148 nan 8.240 nan 0.000 0.454 315 V N 1.244 121.157 119.914 -0.001 0.000 2.295 315 V HA -0.144 3.976 4.120 0.000 0.000 0.246 315 V C 2.348 178.440 176.094 -0.004 0.000 1.049 315 V CA 1.317 63.615 62.300 -0.002 0.000 1.024 315 V CB -0.578 31.242 31.823 -0.003 0.000 0.648 315 V HN 0.363 nan 8.190 nan 0.000 0.447 316 I N -0.180 120.388 120.570 -0.004 0.000 2.163 316 I HA -0.200 3.971 4.170 0.000 0.000 0.243 316 I C 2.465 178.582 176.117 0.000 0.000 1.085 316 I CA 1.485 62.783 61.300 -0.004 0.000 1.347 316 I CB -0.737 37.261 38.000 -0.003 0.000 1.044 316 I HN 0.192 nan 8.210 nan 0.000 0.408 317 K N 0.792 121.194 120.400 0.003 0.000 2.113 317 K HA -0.209 4.111 4.320 0.000 0.000 0.208 317 K C 1.612 178.216 176.600 0.006 0.000 1.047 317 K CA 1.774 58.065 56.287 0.008 0.000 0.928 317 K CB -0.930 31.575 32.500 0.009 0.000 0.716 317 K HN 0.565 nan 8.250 nan 0.000 0.446 318 N N 0.762 119.464 118.700 0.003 0.000 2.550 318 N HA -0.120 4.620 4.740 0.000 0.000 0.186 318 N C 0.776 176.285 175.510 -0.002 0.000 1.110 318 N CA 1.004 54.056 53.050 0.002 0.000 0.912 318 N CB -0.193 38.295 38.487 0.001 0.000 0.968 318 N HN 0.039 nan 8.380 nan 0.000 0.448 319 D N 0.508 120.905 120.400 -0.004 0.000 2.263 319 D HA -0.116 4.524 4.640 0.000 0.000 0.208 319 D C 1.434 177.730 176.300 -0.006 0.000 0.971 319 D CA 0.767 54.760 54.000 -0.011 0.000 0.867 319 D CB -0.124 40.665 40.800 -0.018 0.000 0.929 319 D HN 0.352 nan 8.370 nan 0.000 0.492 320 E N -0.115 120.086 120.200 0.003 0.000 2.153 320 E HA -0.018 4.333 4.350 0.000 0.000 0.194 320 E C 0.745 177.349 176.600 0.007 0.000 0.988 320 E CA 0.170 56.576 56.400 0.009 0.000 0.811 320 E CB 0.028 29.738 29.700 0.017 0.000 0.746 320 E HN 0.281 nan 8.360 nan 0.000 0.466 321 L N 0.000 121.226 121.223 0.005 0.000 2.949 321 L HA 0.000 4.340 4.340 0.000 0.000 0.249 321 L CA 0.000 54.842 54.840 0.004 0.000 0.813 321 L CB 0.000 42.060 42.059 0.002 0.000 0.961 321 L HN 0.000 nan 8.230 nan 0.000 0.502