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 1w4c_1_O 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 0.000 176.189 176.300 -0.184 0.000 1.140 1 M CA 0.000 55.228 55.300 -0.120 0.000 0.988 1 M CB 0.000 32.493 32.600 -0.178 0.000 1.302 2 I N -0.733 119.705 120.570 -0.220 0.000 2.577 2 I HA 0.638 4.808 4.170 0.000 0.000 0.300 2 I C -1.084 174.796 176.117 -0.395 0.000 0.990 2 I CA -0.408 60.785 61.300 -0.178 0.000 1.283 2 I CB 1.261 39.210 38.000 -0.084 0.000 1.411 2 I HN 0.575 nan 8.210 nan 0.000 0.515 3 H N 5.537 124.549 119.070 -0.096 0.000 2.622 3 H HA 0.577 5.133 4.556 0.000 0.000 0.363 3 H C -0.886 174.167 175.328 -0.459 0.000 1.151 3 H CA -0.625 55.256 56.048 -0.277 0.000 1.184 3 H CB 2.525 32.098 29.762 -0.315 0.000 1.643 3 H HN 0.513 nan 8.280 nan 0.000 0.531 4 L N 2.549 123.533 121.223 -0.398 0.000 2.331 4 L HA 0.450 4.790 4.340 0.000 0.000 0.275 4 L C -1.012 175.562 176.870 -0.493 0.000 1.022 4 L CA -0.746 53.901 54.840 -0.322 0.000 0.812 4 L CB 0.900 42.880 42.059 -0.133 0.000 1.257 4 L HN 0.474 nan 8.230 nan 0.000 0.435 5 Y N -0.480 119.878 120.300 0.096 0.000 2.625 5 Y HA 0.472 5.022 4.550 0.000 0.000 0.338 5 Y C -0.775 175.167 175.900 0.070 0.000 1.123 5 Y CA -1.413 56.754 58.100 0.111 0.000 1.046 5 Y CB 1.799 40.362 38.460 0.172 0.000 1.299 5 Y HN 0.656 nan 8.280 nan 0.000 0.464 6 D N -0.806 119.761 120.400 0.279 0.000 2.592 6 D HA 0.603 5.243 4.640 0.000 0.000 0.263 6 D C 0.571 176.974 176.300 0.173 0.000 1.132 6 D CA -0.446 53.648 54.000 0.157 0.000 0.996 6 D CB 0.972 41.838 40.800 0.110 0.000 1.442 6 D HN 0.613 nan 8.370 nan 0.000 0.486 7 A N 0.281 123.169 122.820 0.112 0.000 1.903 7 A HA -0.281 4.039 4.320 0.000 0.000 0.219 7 A C 1.796 179.473 177.584 0.155 0.000 1.191 7 A CA 2.021 54.133 52.037 0.124 0.000 0.638 7 A CB -0.852 18.193 19.000 0.075 0.000 0.823 7 A HN 0.584 nan 8.150 nan 0.000 0.451 8 K N -0.025 120.447 120.400 0.119 0.000 2.001 8 K HA -0.123 4.197 4.320 0.000 0.000 0.208 8 K C 2.499 179.168 176.600 0.115 0.000 1.048 8 K CA 1.705 58.051 56.287 0.098 0.000 0.932 8 K CB -0.287 32.256 32.500 0.073 0.000 0.715 8 K HN 0.680 nan 8.250 nan 0.000 0.437 9 S N 0.912 116.711 115.700 0.167 0.000 2.382 9 S HA -0.174 4.296 4.470 0.000 0.000 0.228 9 S C 1.942 176.658 174.600 0.193 0.000 1.027 9 S CA 0.851 59.176 58.200 0.208 0.000 0.991 9 S CB -0.601 62.780 63.200 0.301 0.000 0.823 9 S HN 0.285 nan 8.310 nan 0.000 0.469 10 F N 3.180 123.142 119.950 0.020 0.000 2.102 10 F HA 0.097 4.624 4.527 0.000 0.000 0.298 10 F C 2.575 178.300 175.800 -0.125 0.000 1.105 10 F CA 0.775 58.658 58.000 -0.196 0.000 1.239 10 F CB -0.991 37.900 39.000 -0.182 0.000 0.991 10 F HN 0.275 nan 8.300 nan 0.000 0.474 11 A N 0.185 122.978 122.820 -0.044 0.000 1.940 11 A HA -0.216 4.104 4.320 0.000 0.000 0.219 11 A C 2.277 179.765 177.584 -0.159 0.000 1.176 11 A CA 1.879 53.840 52.037 -0.126 0.000 0.631 11 A CB -0.683 18.316 19.000 -0.003 0.000 0.814 11 A HN 0.466 nan 8.150 nan 0.000 0.446 12 K N -0.986 119.361 120.400 -0.089 0.000 2.057 12 K HA -0.096 4.224 4.320 0.000 0.000 0.206 12 K C 1.950 178.488 176.600 -0.103 0.000 1.050 12 K CA 1.302 57.551 56.287 -0.063 0.000 0.935 12 K CB -0.387 32.111 32.500 -0.004 0.000 0.715 12 K HN 0.408 nan 8.250 nan 0.000 0.439 13 L N 1.665 122.788 121.223 -0.168 0.000 2.012 13 L HA -0.197 4.143 4.340 0.000 0.000 0.210 13 L C 2.159 178.885 176.870 -0.240 0.000 1.073 13 L CA 1.735 56.456 54.840 -0.199 0.000 0.748 13 L CB -0.318 41.551 42.059 -0.317 0.000 0.891 13 L HN 0.045 nan 8.230 nan 0.000 0.431 14 R N -0.103 120.152 120.500 -0.409 0.000 2.091 14 R HA -0.080 4.260 4.340 0.000 0.000 0.238 14 R C 2.205 178.448 176.300 -0.095 0.000 1.136 14 R CA 1.392 57.311 56.100 -0.303 0.000 0.959 14 R CB -1.187 28.856 30.300 -0.428 0.000 0.856 14 R HN 0.582 nan 8.270 nan 0.000 0.437 15 A N 0.971 123.734 122.820 -0.096 0.000 1.902 15 A HA -0.071 4.249 4.320 0.000 0.000 0.217 15 A C 2.381 180.006 177.584 0.068 0.000 1.181 15 A CA 1.810 53.835 52.037 -0.021 0.000 0.623 15 A CB -0.528 18.442 19.000 -0.050 0.000 0.818 15 A HN 0.353 nan 8.150 nan 0.000 0.443 16 A N -0.669 122.170 122.820 0.032 0.000 1.898 16 A HA -0.189 4.131 4.320 0.000 0.000 0.216 16 A C 2.118 179.771 177.584 0.115 0.000 1.181 16 A CA 1.624 53.702 52.037 0.068 0.000 0.620 16 A CB -0.571 18.452 19.000 0.039 0.000 0.819 16 A HN 0.649 nan 8.150 nan 0.000 0.442 17 Q N -1.961 117.889 119.800 0.084 0.000 2.084 17 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 17 Q C 2.014 178.103 176.000 0.148 0.000 0.978 17 Q CA 1.830 57.687 55.803 0.090 0.000 0.844 17 Q CB -0.401 28.351 28.738 0.025 0.000 0.898 17 Q HN 0.814 nan 8.270 nan 0.000 0.426 18 Y N 0.930 121.275 120.300 0.075 0.000 2.165 18 Y HA -0.279 4.271 4.550 0.000 0.000 0.286 18 Y C 2.237 178.283 175.900 0.243 0.000 1.155 18 Y CA 1.500 59.712 58.100 0.186 0.000 1.164 18 Y CB -0.322 38.211 38.460 0.122 0.000 0.978 18 Y HN 0.105 nan 8.280 nan 0.000 0.513 19 A N 0.223 123.249 122.820 0.342 0.000 1.930 19 A HA -0.073 4.247 4.320 0.000 0.000 0.217 19 A C 2.374 180.042 177.584 0.139 0.000 1.175 19 A CA 1.513 53.693 52.037 0.239 0.000 0.627 19 A CB -1.426 17.683 19.000 0.181 0.000 0.815 19 A HN 0.579 nan 8.150 nan 0.000 0.443 20 A N -1.772 121.137 122.820 0.148 0.000 2.076 20 A HA -0.032 4.288 4.320 0.000 0.000 0.220 20 A C 1.891 179.506 177.584 0.052 0.000 1.160 20 A CA 1.741 53.867 52.037 0.148 0.000 0.653 20 A CB -0.500 18.610 19.000 0.184 0.000 0.801 20 A HN 0.759 nan 8.150 nan 0.000 0.455 21 F N -1.776 118.082 119.950 -0.153 0.000 2.490 21 F HA 0.170 4.697 4.527 0.000 0.000 0.280 21 F C 2.293 177.894 175.800 -0.331 0.000 1.030 21 F CA 0.889 58.709 58.000 -0.300 0.000 1.367 21 F CB 0.027 38.733 39.000 -0.490 0.000 1.131 21 F HN 0.263 nan 8.300 nan 0.000 0.632 22 H N -0.821 118.111 119.070 -0.230 0.000 2.415 22 H HA 0.040 4.596 4.556 0.000 0.000 0.297 22 H C 1.963 177.198 175.328 -0.154 0.000 1.048 22 H CA 2.030 57.923 56.048 -0.258 0.000 1.365 22 H CB -0.307 29.299 29.762 -0.260 0.000 1.421 22 H HN 0.387 nan 8.280 nan 0.000 0.533 23 T N -2.521 112.064 114.554 0.052 0.000 2.964 23 T HA 0.045 4.395 4.350 0.000 0.000 0.249 23 T C 0.575 175.283 174.700 0.013 0.000 1.000 23 T CA -0.366 61.761 62.100 0.044 0.000 0.992 23 T CB 0.206 69.132 68.868 0.097 0.000 1.087 23 T HN -0.120 nan 8.240 nan 0.000 0.489 24 D N 2.708 123.118 120.400 0.017 0.000 2.406 24 D HA 0.459 5.099 4.640 0.000 0.000 0.234 24 D C 0.297 176.598 176.300 0.002 0.000 1.196 24 D CA 0.401 54.418 54.000 0.028 0.000 0.881 24 D CB 0.491 41.334 40.800 0.071 0.000 1.205 24 D HN 0.605 nan 8.370 nan 0.000 0.453 25 A N 2.396 125.229 122.820 0.021 0.000 2.450 25 A HA 0.371 4.691 4.320 0.000 0.000 0.255 25 A C -2.153 175.446 177.584 0.025 0.000 1.096 25 A CA -1.130 50.917 52.037 0.016 0.000 0.778 25 A CB -0.062 18.955 19.000 0.028 0.000 1.031 25 A HN 0.309 nan 8.150 nan 0.000 0.494 26 P HA 0.169 nan 4.420 nan 0.000 0.261 26 P C 1.093 178.427 177.300 0.056 0.000 1.183 26 P CA 2.088 65.194 63.100 0.009 0.000 0.761 26 P CB 0.495 32.196 31.700 0.002 0.000 0.785 27 G N 2.807 111.660 108.800 0.087 0.000 2.179 27 G HA2 -0.325 3.635 3.960 0.000 0.000 0.260 27 G HA3 -0.325 3.635 3.960 0.000 0.000 0.260 27 G C 1.321 176.354 174.900 0.222 0.000 0.977 27 G CA 0.613 45.803 45.100 0.150 0.000 0.641 27 G HN 0.561 nan 8.290 nan 0.000 0.533 28 S N -1.178 114.631 115.700 0.183 0.000 2.383 28 S HA -0.104 4.366 4.470 0.000 0.000 0.227 28 S C 1.873 176.618 174.600 0.242 0.000 1.026 28 S CA 1.458 59.762 58.200 0.173 0.000 0.981 28 S CB -0.478 62.789 63.200 0.111 0.000 0.818 28 S HN 0.783 nan 8.310 nan 0.000 0.472 29 W N 1.751 123.101 121.300 0.084 0.000 2.358 29 W HA -0.121 4.539 4.660 0.000 0.000 0.303 29 W C 1.890 178.480 176.519 0.119 0.000 1.208 29 W CA 1.013 58.410 57.345 0.087 0.000 1.274 29 W CB -0.787 28.712 29.460 0.065 0.000 1.138 29 W HN 0.376 nan 8.180 nan 0.000 0.515 30 F N 2.307 122.458 119.950 0.336 0.000 2.069 30 F HA -0.266 4.261 4.527 0.000 0.000 0.298 30 F C 2.112 177.971 175.800 0.098 0.000 1.113 30 F CA 2.609 60.726 58.000 0.195 0.000 1.214 30 F CB -0.856 38.215 39.000 0.118 0.000 0.978 30 F HN -0.277 nan 8.300 nan 0.000 0.474 31 D N -0.888 119.568 120.400 0.094 0.000 2.133 31 D HA -0.254 4.386 4.640 0.000 0.000 0.195 31 D C 2.329 178.551 176.300 -0.130 0.000 0.997 31 D CA 1.689 55.660 54.000 -0.048 0.000 0.840 31 D CB -0.803 40.042 40.800 0.074 0.000 0.947 31 D HN 0.504 nan 8.370 nan 0.000 0.452 32 H N 0.466 119.446 119.070 -0.151 0.000 2.321 32 H HA -0.111 4.445 4.556 0.000 0.000 0.300 32 H C 1.898 177.058 175.328 -0.280 0.000 1.087 32 H CA 2.351 58.267 56.048 -0.220 0.000 1.319 32 H CB 0.135 29.725 29.762 -0.287 0.000 1.379 32 H HN 0.231 nan 8.280 nan 0.000 0.501 33 T N -1.964 112.373 114.554 -0.362 0.000 2.915 33 T HA -0.051 4.299 4.350 0.000 0.000 0.269 33 T C 2.318 176.735 174.700 -0.472 0.000 1.071 33 T CA 1.179 63.017 62.100 -0.435 0.000 1.132 33 T CB -0.455 68.240 68.868 -0.290 0.000 0.878 33 T HN 0.143 nan 8.240 nan 0.000 0.479 34 S N 1.304 116.693 115.700 -0.518 0.000 2.368 34 S HA 0.064 4.534 4.470 0.000 0.000 0.225 34 S C 2.377 176.779 174.600 -0.330 0.000 1.030 34 S CA 1.125 59.046 58.200 -0.465 0.000 0.999 34 S CB -1.044 61.850 63.200 -0.510 0.000 0.844 34 S HN 0.787 nan 8.310 nan 0.000 0.459 35 G N 1.116 109.714 108.800 -0.338 0.000 2.418 35 G HA2 -0.153 3.807 3.960 0.000 0.000 0.217 35 G HA3 -0.153 3.807 3.960 0.000 0.000 0.217 35 G C 1.453 176.179 174.900 -0.290 0.000 1.158 35 G CA 0.986 45.916 45.100 -0.282 0.000 0.771 35 G HN 0.423 nan 8.290 nan 0.000 0.545 36 V N 0.895 120.572 119.914 -0.395 0.000 2.343 36 V HA -0.126 3.994 4.120 0.000 0.000 0.247 36 V C 2.907 178.871 176.094 -0.217 0.000 1.051 36 V CA 1.438 63.549 62.300 -0.315 0.000 1.036 36 V CB -0.384 31.218 31.823 -0.368 0.000 0.654 36 V HN 0.336 nan 8.190 nan 0.000 0.451 37 L N -0.386 120.699 121.223 -0.230 0.000 2.093 37 L HA -0.159 4.181 4.340 0.000 0.000 0.208 37 L C 2.537 179.341 176.870 -0.110 0.000 1.085 37 L CA 1.526 56.274 54.840 -0.154 0.000 0.755 37 L CB -0.575 41.386 42.059 -0.163 0.000 0.904 37 L HN 0.387 nan 8.230 nan 0.000 0.435 38 E N -0.300 119.822 120.200 -0.129 0.000 2.204 38 E HA -0.164 4.186 4.350 0.000 0.000 0.194 38 E C 2.010 178.565 176.600 -0.075 0.000 0.989 38 E CA 1.315 57.659 56.400 -0.094 0.000 0.824 38 E CB -0.058 29.581 29.700 -0.102 0.000 0.756 38 E HN 0.469 nan 8.360 nan 0.000 0.477 39 S N 0.274 115.921 115.700 -0.089 0.000 2.650 39 S HA 0.061 4.531 4.470 0.000 0.000 0.219 39 S C 0.759 175.330 174.600 -0.048 0.000 0.960 39 S CA -0.429 57.730 58.200 -0.068 0.000 0.925 39 S CB -0.053 63.098 63.200 -0.081 0.000 0.775 39 S HN -0.110 nan 8.310 nan 0.000 0.525 40 V N 2.448 122.337 119.914 -0.042 0.000 2.775 40 V HA 0.127 4.247 4.120 0.000 0.000 0.299 40 V C 1.327 177.418 176.094 -0.005 0.000 1.062 40 V CA -0.205 62.083 62.300 -0.019 0.000 1.063 40 V CB 0.869 32.685 31.823 -0.012 0.000 0.994 40 V HN 0.491 nan 8.190 nan 0.000 0.483 41 E N 1.327 121.532 120.200 0.009 0.000 2.526 41 E HA -0.086 4.264 4.350 0.000 0.000 0.205 41 E C -0.481 176.134 176.600 0.024 0.000 1.104 41 E CA 0.409 56.820 56.400 0.019 0.000 0.899 41 E CB -0.323 29.398 29.700 0.035 0.000 0.838 41 E HN 0.892 nan 8.360 nan 0.000 0.564 42 D N -1.793 118.618 120.400 0.019 0.000 10.484 42 D HA -0.139 4.501 4.640 0.000 0.000 0.318 42 D C 0.733 177.057 176.300 0.041 0.000 3.002 42 D CA 1.063 55.076 54.000 0.022 0.000 2.679 42 D CB -0.574 40.236 40.800 0.016 0.000 1.149 42 D HN 0.258 nan 8.370 nan 0.000 0.891 43 G N 1.069 109.892 108.800 0.038 0.000 2.212 43 G HA2 -0.332 3.628 3.960 0.000 0.000 0.266 43 G HA3 -0.332 3.628 3.960 0.000 0.000 0.266 43 G C 0.525 175.468 174.900 0.072 0.000 0.978 43 G CA 0.685 45.821 45.100 0.060 0.000 0.632 43 G HN 0.796 nan 8.290 nan 0.000 0.537 44 T N 3.253 117.834 114.554 0.045 0.000 2.794 44 T HA 0.480 4.830 4.350 0.000 0.000 0.296 44 T C -2.157 172.480 174.700 -0.106 0.000 0.949 44 T CA -0.574 61.527 62.100 0.002 0.000 1.101 44 T CB 1.656 70.544 68.868 0.034 0.000 0.905 44 T HN 0.076 nan 8.240 nan 0.000 0.516 45 P HA 0.085 nan 4.420 nan 0.000 0.267 45 P C 0.714 177.959 177.300 -0.092 0.000 1.209 45 P CA -0.161 62.788 63.100 -0.252 0.000 0.763 45 P CB 0.550 31.976 31.700 -0.457 0.000 0.816 46 V N 1.995 121.913 119.914 0.006 0.000 3.539 46 V HA 0.366 4.486 4.120 0.000 0.000 0.262 46 V C 0.249 176.449 176.094 0.177 0.000 1.381 46 V CA 0.472 62.852 62.300 0.133 0.000 1.060 46 V CB 0.040 31.988 31.823 0.208 0.000 0.842 46 V HN 0.319 nan 8.190 nan 0.000 0.445 47 L N 1.363 122.600 121.223 0.023 0.000 2.455 47 L HA 0.886 5.226 4.340 0.000 0.000 0.264 47 L C -1.111 175.702 176.870 -0.095 0.000 0.968 47 L CA -0.308 54.423 54.840 -0.181 0.000 0.827 47 L CB 2.054 43.867 42.059 -0.410 0.000 1.317 47 L HN 0.302 nan 8.230 nan 0.000 0.407 48 A N 5.665 128.385 122.820 -0.167 0.000 2.356 48 A HA 0.783 5.103 4.320 0.000 0.000 0.310 48 A C -1.485 176.043 177.584 -0.093 0.000 1.075 48 A CA -0.463 51.517 52.037 -0.095 0.000 0.746 48 A CB 1.711 20.632 19.000 -0.132 0.000 1.221 48 A HN 0.706 nan 8.150 nan 0.000 0.443 49 I N 1.541 122.102 120.570 -0.016 0.000 2.769 49 I HA 0.673 4.843 4.170 0.000 0.000 0.298 49 I C 0.419 176.566 176.117 0.050 0.000 1.128 49 I CA -0.666 60.621 61.300 -0.022 0.000 1.031 49 I CB 2.073 40.026 38.000 -0.078 0.000 1.235 49 I HN 0.771 nan 8.210 nan 0.000 0.423 50 G N 5.784 114.630 108.800 0.077 0.000 2.403 50 G HA2 0.492 4.452 3.960 0.000 0.000 0.259 50 G HA3 0.492 4.452 3.960 0.000 0.000 0.259 50 G C -0.262 174.781 174.900 0.238 0.000 1.244 50 G CA -0.321 44.868 45.100 0.148 0.000 0.849 50 G HN 0.623 nan 8.290 nan 0.000 0.532 51 V N 0.642 120.715 119.914 0.265 0.000 3.234 51 V HA 0.482 4.602 4.120 0.000 0.000 0.317 51 V C 1.492 177.798 176.094 0.353 0.000 1.081 51 V CA -0.384 62.132 62.300 0.360 0.000 1.037 51 V CB 1.432 33.444 31.823 0.315 0.000 1.148 51 V HN 0.855 nan 8.190 nan 0.000 0.453 52 E N 1.036 121.464 120.200 0.380 0.000 2.108 52 E HA -0.279 4.071 4.350 0.000 0.000 0.203 52 E C 2.080 178.690 176.600 0.017 0.000 1.022 52 E CA 2.496 58.931 56.400 0.058 0.000 0.823 52 E CB -0.177 29.578 29.700 0.092 0.000 0.744 52 E HN 1.029 nan 8.360 nan 0.000 0.456 53 S N -1.745 113.992 115.700 0.063 0.000 2.447 53 S HA 0.000 4.470 4.470 0.000 0.000 0.233 53 S C 1.626 176.238 174.600 0.019 0.000 1.006 53 S CA 1.111 59.321 58.200 0.017 0.000 0.957 53 S CB 0.355 63.548 63.200 -0.013 0.000 0.773 53 S HN 0.572 nan 8.310 nan 0.000 0.507 54 G N 0.328 109.164 108.800 0.061 0.000 2.253 54 G HA2 -0.147 3.813 3.960 0.000 0.000 0.209 54 G HA3 -0.147 3.813 3.960 0.000 0.000 0.209 54 G C -0.276 174.671 174.900 0.078 0.000 0.997 54 G CA 0.007 45.148 45.100 0.068 0.000 0.640 54 G HN 0.517 nan 8.290 nan 0.000 0.496 55 D N 0.842 121.285 120.400 0.071 0.000 2.384 55 D HA 0.662 5.302 4.640 0.000 0.000 0.244 55 D C 0.678 177.092 176.300 0.189 0.000 1.251 55 D CA 1.017 55.075 54.000 0.098 0.000 0.961 55 D CB 1.195 41.998 40.800 0.004 0.000 1.116 55 D HN 0.862 nan 8.370 nan 0.000 0.484 56 A N 0.162 123.117 122.820 0.225 0.000 2.435 56 A HA 0.680 5.000 4.320 0.000 0.000 0.304 56 A C -0.395 177.259 177.584 0.118 0.000 1.064 56 A CA -0.767 51.366 52.037 0.160 0.000 0.727 56 A CB 0.867 19.915 19.000 0.080 0.000 1.284 56 A HN 0.510 nan 8.150 nan 0.000 0.415 57 I N -0.527 120.041 120.570 -0.003 0.000 2.607 57 I HA 0.867 5.037 4.170 0.000 0.000 0.305 57 I C -0.876 175.098 176.117 -0.238 0.000 0.995 57 I CA -1.064 60.100 61.300 -0.226 0.000 1.148 57 I CB 1.824 39.638 38.000 -0.311 0.000 1.323 57 I HN 0.253 nan 8.210 nan 0.000 0.461 58 V N 4.005 123.666 119.914 -0.421 0.000 2.769 58 V HA 0.564 4.684 4.120 0.000 0.000 0.312 58 V C -0.681 175.075 176.094 -0.563 0.000 1.061 58 V CA -0.391 61.712 62.300 -0.329 0.000 0.931 58 V CB 1.722 33.399 31.823 -0.245 0.000 1.010 58 V HN 0.594 nan 8.190 nan 0.000 0.433 59 F N 1.273 121.132 119.950 -0.152 0.000 2.593 59 F HA 0.646 5.173 4.527 0.000 0.000 0.320 59 F C 0.067 175.810 175.800 -0.096 0.000 1.060 59 F CA -0.993 56.936 58.000 -0.119 0.000 0.940 59 F CB 1.591 40.523 39.000 -0.113 0.000 1.268 59 F HN 0.688 nan 8.300 nan 0.000 0.475 60 D N -0.720 119.756 120.400 0.127 0.000 2.487 60 D HA 0.244 4.884 4.640 0.000 0.000 0.262 60 D C 0.623 176.978 176.300 0.092 0.000 1.130 60 D CA -0.816 53.222 54.000 0.063 0.000 1.038 60 D CB 0.582 41.398 40.800 0.026 0.000 1.142 60 D HN 0.609 nan 8.370 nan 0.000 0.575 61 K N -0.516 119.920 120.400 0.060 0.000 2.360 61 K HA -0.170 4.150 4.320 0.000 0.000 0.201 61 K C 0.192 176.812 176.600 0.034 0.000 1.046 61 K CA 1.248 57.565 56.287 0.050 0.000 0.940 61 K CB -0.647 31.862 32.500 0.015 0.000 0.748 61 K HN 0.385 nan 8.250 nan 0.000 0.465 62 N N 0.493 119.217 118.700 0.039 0.000 2.279 62 N HA 0.226 4.966 4.740 0.000 0.000 0.226 62 N C -0.498 175.039 175.510 0.045 0.000 1.126 62 N CA 0.240 53.306 53.050 0.027 0.000 0.846 62 N CB 0.900 39.400 38.487 0.020 0.000 1.050 62 N HN 0.342 nan 8.380 nan 0.000 0.502 63 A N 0.705 123.567 122.820 0.070 0.000 2.826 63 A HA -0.279 4.041 4.320 0.000 0.000 0.274 63 A C 0.326 178.049 177.584 0.232 0.000 1.443 63 A CA 0.899 52.988 52.037 0.086 0.000 0.833 63 A CB -1.903 17.083 19.000 -0.024 0.000 1.023 63 A HN 0.577 nan 8.150 nan 0.000 0.600 64 Q N -0.618 119.299 119.800 0.195 0.000 2.271 64 Q HA 0.513 4.853 4.340 0.000 0.000 0.258 64 Q C 0.296 176.334 176.000 0.063 0.000 0.936 64 Q CA -0.848 55.031 55.803 0.127 0.000 0.909 64 Q CB 0.784 29.550 28.738 0.047 0.000 1.253 64 Q HN 0.570 nan 8.270 nan 0.000 0.440 65 R N 3.836 124.279 120.500 -0.095 0.000 2.491 65 R HA 0.218 4.558 4.340 0.000 0.000 0.283 65 R C -0.703 175.420 176.300 -0.295 0.000 1.072 65 R CA -0.003 55.824 56.100 -0.455 0.000 1.048 65 R CB 0.423 30.407 30.300 -0.526 0.000 0.983 65 R HN 0.604 nan 8.270 nan 0.000 0.450 66 I N 5.413 125.782 120.570 -0.336 0.000 2.315 66 I HA 0.040 4.210 4.170 0.000 0.000 0.291 66 I C 0.947 176.942 176.117 -0.203 0.000 1.006 66 I CA -0.259 60.921 61.300 -0.201 0.000 1.265 66 I CB 1.827 39.721 38.000 -0.176 0.000 1.387 66 I HN 0.561 nan 8.210 nan 0.000 0.475 67 V N 6.581 126.415 119.914 -0.134 0.000 2.825 67 V HA 0.367 4.487 4.120 0.000 0.000 0.246 67 V C 0.733 176.799 176.094 -0.047 0.000 1.068 67 V CA 0.917 63.145 62.300 -0.119 0.000 1.088 67 V CB 0.543 32.308 31.823 -0.096 0.000 0.733 67 V HN 0.762 nan 8.190 nan 0.000 0.468 68 A N -0.564 122.256 122.820 0.001 0.000 2.427 68 A HA 0.726 5.046 4.320 0.000 0.000 0.298 68 A C -1.757 175.905 177.584 0.131 0.000 1.036 68 A CA -0.424 51.641 52.037 0.046 0.000 0.701 68 A CB 1.321 20.334 19.000 0.022 0.000 1.250 68 A HN 0.546 nan 8.150 nan 0.000 0.412 69 Y N 1.879 122.162 120.300 -0.029 0.000 2.287 69 Y HA 0.376 4.926 4.550 0.000 0.000 0.321 69 Y C -0.471 175.422 175.900 -0.012 0.000 1.173 69 Y CA -0.434 57.653 58.100 -0.023 0.000 1.124 69 Y CB 1.298 39.740 38.460 -0.030 0.000 1.201 69 Y HN 0.706 nan 8.280 nan 0.000 0.421 70 K N 4.110 124.332 120.400 -0.295 0.000 2.382 70 K HA 0.015 4.335 4.320 0.000 0.000 0.275 70 K C -0.014 176.461 176.600 -0.209 0.000 1.009 70 K CA -0.133 56.029 56.287 -0.208 0.000 0.970 70 K CB 0.608 32.987 32.500 -0.201 0.000 0.934 70 K HN 0.751 nan 8.250 nan 0.000 0.479 71 E N 2.918 123.090 120.200 -0.046 0.000 2.829 71 E HA -0.190 4.160 4.350 0.000 0.000 0.264 71 E C -0.813 175.782 176.600 -0.009 0.000 0.922 71 E CA 0.902 57.313 56.400 0.018 0.000 0.960 71 E CB 0.453 30.165 29.700 0.019 0.000 0.918 71 E HN 0.361 nan 8.360 nan 0.000 0.497 72 K N 2.783 123.229 120.400 0.076 0.000 2.535 72 K HA 0.307 4.627 4.320 0.000 0.000 0.251 72 K C -1.635 175.025 176.600 0.100 0.000 0.942 72 K CA -0.642 55.689 56.287 0.073 0.000 0.798 72 K CB 1.718 34.282 32.500 0.107 0.000 1.267 72 K HN 0.447 nan 8.250 nan 0.000 0.434 73 S N 1.355 117.094 115.700 0.066 0.000 2.621 73 S HA 0.697 5.167 4.470 0.000 0.000 0.302 73 S C -1.208 173.427 174.600 0.058 0.000 1.093 73 S CA -0.736 57.502 58.200 0.063 0.000 1.017 73 S CB 1.924 65.152 63.200 0.046 0.000 1.077 73 S HN 0.352 nan 8.310 nan 0.000 0.517 74 V N 1.800 121.749 119.914 0.057 0.000 2.711 74 V HA 0.436 4.556 4.120 0.000 0.000 0.304 74 V C -0.602 175.517 176.094 0.042 0.000 1.097 74 V CA -0.799 61.531 62.300 0.050 0.000 0.906 74 V CB 1.985 33.843 31.823 0.059 0.000 1.015 74 V HN 0.790 nan 8.190 nan 0.000 0.427 75 K N 3.025 123.443 120.400 0.030 0.000 2.213 75 K HA 0.823 5.143 4.320 0.000 0.000 0.270 75 K C 0.037 176.647 176.600 0.017 0.000 1.002 75 K CA -0.182 56.118 56.287 0.022 0.000 0.868 75 K CB 1.622 34.131 32.500 0.015 0.000 1.093 75 K HN 0.910 nan 8.250 nan 0.000 0.454 76 A N 2.728 125.555 122.820 0.012 0.000 2.239 76 A HA 0.182 4.502 4.320 0.000 0.000 0.303 76 A C 0.838 178.418 177.584 -0.006 0.000 1.114 76 A CA -0.266 51.774 52.037 0.005 0.000 0.871 76 A CB 0.344 19.343 19.000 -0.001 0.000 1.201 76 A HN 0.973 nan 8.150 nan 0.000 0.506 77 E N -0.696 119.498 120.200 -0.011 0.000 2.204 77 E HA -0.205 4.145 4.350 0.000 0.000 0.194 77 E C 0.615 177.195 176.600 -0.033 0.000 0.989 77 E CA 1.292 57.682 56.400 -0.016 0.000 0.824 77 E CB -0.173 29.519 29.700 -0.012 0.000 0.756 77 E HN 0.601 nan 8.360 nan 0.000 0.477 78 D N 0.466 120.835 120.400 -0.052 0.000 2.309 78 D HA -0.107 4.533 4.640 0.000 0.000 0.212 78 D C 1.522 177.795 176.300 -0.044 0.000 0.968 78 D CA 1.637 55.594 54.000 -0.072 0.000 0.882 78 D CB -0.139 40.602 40.800 -0.098 0.000 0.918 78 D HN 0.446 nan 8.370 nan 0.000 0.503 79 G N -0.513 108.271 108.800 -0.027 0.000 2.241 79 G HA2 -0.291 3.669 3.960 0.000 0.000 0.244 79 G HA3 -0.291 3.669 3.960 0.000 0.000 0.244 79 G C 0.465 175.359 174.900 -0.010 0.000 0.998 79 G CA 0.735 45.825 45.100 -0.016 0.000 0.621 79 G HN 0.710 nan 8.290 nan 0.000 0.519 80 S N -0.200 115.490 115.700 -0.015 0.000 2.593 80 S HA 0.677 5.147 4.470 0.000 0.000 0.269 80 S C 0.271 174.876 174.600 0.007 0.000 1.334 80 S CA 0.128 58.324 58.200 -0.007 0.000 1.015 80 S CB 2.108 65.298 63.200 -0.016 0.000 0.912 80 S HN 1.928 nan 8.310 nan 0.000 0.541 81 V N -0.585 119.340 119.914 0.018 0.000 2.735 81 V HA 0.881 5.001 4.120 0.000 0.000 0.310 81 V C -0.251 175.873 176.094 0.050 0.000 1.061 81 V CA -0.597 61.722 62.300 0.032 0.000 0.913 81 V CB 1.389 33.230 31.823 0.031 0.000 1.005 81 V HN 1.192 nan 8.190 nan 0.000 0.428 82 S N 3.350 119.091 115.700 0.069 0.000 2.509 82 S HA 0.917 5.387 4.470 0.000 0.000 0.297 82 S C -0.616 174.041 174.600 0.095 0.000 1.118 82 S CA -0.694 57.568 58.200 0.103 0.000 1.074 82 S CB 1.625 64.910 63.200 0.141 0.000 1.038 82 S HN 1.273 nan 8.310 nan 0.000 0.498 83 V N 2.070 122.044 119.914 0.101 0.000 2.735 83 V HA 0.676 4.796 4.120 0.000 0.000 0.310 83 V C -0.765 175.380 176.094 0.086 0.000 1.061 83 V CA -0.710 61.644 62.300 0.090 0.000 0.913 83 V CB 1.856 33.724 31.823 0.076 0.000 1.005 83 V HN 0.874 nan 8.190 nan 0.000 0.428 84 V N 3.673 123.652 119.914 0.108 0.000 2.638 84 V HA 0.648 4.768 4.120 0.000 0.000 0.306 84 V C -0.635 175.574 176.094 0.191 0.000 1.052 84 V CA -0.434 61.918 62.300 0.087 0.000 0.885 84 V CB 1.766 33.591 31.823 0.003 0.000 0.999 84 V HN 0.960 nan 8.190 nan 0.000 0.424 85 Q N 3.091 122.976 119.800 0.142 0.000 2.280 85 Q HA 0.620 4.960 4.340 0.000 0.000 0.259 85 Q C -2.291 173.785 176.000 0.126 0.000 0.964 85 Q CA -0.338 55.577 55.803 0.187 0.000 0.844 85 Q CB 2.567 31.373 28.738 0.114 0.000 1.334 85 Q HN 0.585 nan 8.270 nan 0.000 0.423 86 V N 3.288 123.297 119.914 0.158 0.000 2.459 86 V HA 0.559 4.679 4.120 0.000 0.000 0.295 86 V C -0.594 175.549 176.094 0.081 0.000 1.029 86 V CA -0.532 61.816 62.300 0.079 0.000 0.874 86 V CB 1.705 33.541 31.823 0.022 0.000 0.985 86 V HN 0.781 nan 8.190 nan 0.000 0.438 87 E N 3.870 124.114 120.200 0.074 0.000 2.278 87 E HA 0.379 4.729 4.350 0.000 0.000 0.272 87 E C -0.024 176.634 176.600 0.096 0.000 0.890 87 E CA -0.572 55.871 56.400 0.072 0.000 0.770 87 E CB 1.079 30.820 29.700 0.068 0.000 1.212 87 E HN 0.737 nan 8.360 nan 0.000 0.415 88 N N 3.325 122.066 118.700 0.069 0.000 2.725 88 N HA -0.243 4.497 4.740 0.000 0.000 0.249 88 N C 0.489 176.053 175.510 0.090 0.000 1.103 88 N CA 2.108 55.212 53.050 0.090 0.000 0.707 88 N CB -1.129 37.437 38.487 0.131 0.000 1.043 88 N HN 0.949 nan 8.380 nan 0.000 0.553 89 G N -2.948 105.819 108.800 -0.054 0.000 2.176 89 G HA2 -0.275 3.685 3.960 0.000 0.000 0.253 89 G HA3 -0.275 3.685 3.960 0.000 0.000 0.253 89 G C 0.008 174.538 174.900 -0.617 0.000 0.979 89 G CA 0.398 45.305 45.100 -0.322 0.000 0.641 89 G HN 0.432 nan 8.290 nan 0.000 0.530 90 F N -0.240 119.683 119.950 -0.046 0.000 2.563 90 F HA 0.684 5.211 4.527 0.000 0.000 0.316 90 F C 0.551 176.331 175.800 -0.033 0.000 1.076 90 F CA -1.083 56.892 58.000 -0.042 0.000 0.921 90 F CB 1.735 40.722 39.000 -0.021 0.000 1.209 90 F HN 0.082 nan 8.300 nan 0.000 0.462 91 M N 2.852 122.534 119.600 0.137 0.000 2.269 91 M HA 0.078 4.558 4.480 0.000 0.000 0.350 91 M C 0.278 176.633 176.300 0.093 0.000 1.429 91 M CA 0.338 55.679 55.300 0.069 0.000 1.063 91 M CB 0.754 33.372 32.600 0.031 0.000 1.841 91 M HN 0.698 nan 8.290 nan 0.000 0.455 92 K N 2.552 122.996 120.400 0.074 0.000 2.365 92 K HA 0.250 4.570 4.320 0.000 0.000 0.195 92 K C -0.436 176.197 176.600 0.056 0.000 1.079 92 K CA 0.896 57.223 56.287 0.066 0.000 0.979 92 K CB 0.770 33.309 32.500 0.065 0.000 0.929 92 K HN 0.735 nan 8.250 nan 0.000 0.523 93 Q N -1.108 118.725 119.800 0.056 0.000 2.309 93 Q HA 0.563 4.903 4.340 0.000 0.000 0.273 93 Q C -0.745 175.280 176.000 0.043 0.000 1.040 93 Q CA -0.569 55.267 55.803 0.056 0.000 0.834 93 Q CB 2.489 31.265 28.738 0.062 0.000 1.345 93 Q HN 0.249 nan 8.270 nan 0.000 0.414 94 G N 1.315 110.146 108.800 0.053 0.000 2.302 94 G HA2 0.031 3.991 3.960 0.000 0.000 0.276 94 G HA3 0.031 3.991 3.960 0.000 0.000 0.276 94 G C -1.703 173.240 174.900 0.071 0.000 1.316 94 G CA -0.638 44.476 45.100 0.024 0.000 0.988 94 G HN 0.811 nan 8.290 nan 0.000 0.479 95 H N -0.682 118.408 119.070 0.034 0.000 2.977 95 H HA 0.725 5.281 4.556 0.000 0.000 0.350 95 H C -0.389 174.953 175.328 0.023 0.000 1.238 95 H CA -0.924 55.145 56.048 0.035 0.000 1.124 95 H CB 1.141 30.927 29.762 0.041 0.000 1.866 95 H HN 0.694 nan 8.280 nan 0.000 0.550 96 R N 0.121 120.711 120.500 0.150 0.000 2.582 96 R HA 0.458 4.798 4.340 0.000 0.000 0.271 96 R C 0.338 176.713 176.300 0.125 0.000 1.078 96 R CA 0.608 56.745 56.100 0.062 0.000 1.127 96 R CB 0.787 31.127 30.300 0.067 0.000 1.038 96 R HN 1.007 nan 8.270 nan 0.000 0.500 97 G N 1.302 110.079 108.800 -0.039 0.000 2.466 97 G HA2 -0.203 3.757 3.960 0.000 0.000 0.316 97 G HA3 -0.203 3.757 3.960 0.000 0.000 0.316 97 G C -1.458 173.352 174.900 -0.150 0.000 1.270 97 G CA -0.903 44.152 45.100 -0.075 0.000 0.982 97 G HN 0.576 nan 8.290 nan 0.000 0.506 98 W N 0.385 121.748 121.300 0.106 0.000 2.253 98 W HA 0.532 5.192 4.660 0.000 0.000 0.322 98 W C 1.545 178.113 176.519 0.082 0.000 1.342 98 W CA -0.438 56.951 57.345 0.074 0.000 1.218 98 W CB 0.501 30.013 29.460 0.087 0.000 1.205 98 W HN 0.402 nan 8.180 nan 0.000 0.551 99 L N 3.865 125.221 121.223 0.221 0.000 2.607 99 L HA 0.203 4.543 4.340 0.000 0.000 0.228 99 L C 0.083 177.038 176.870 0.142 0.000 1.123 99 L CA 0.037 54.925 54.840 0.080 0.000 0.890 99 L CB -0.468 41.554 42.059 -0.062 0.000 1.103 99 L HN 0.155 nan 8.230 nan 0.000 0.468 100 V N -0.777 119.261 119.914 0.207 0.000 2.789 100 V HA 0.216 4.336 4.120 0.000 0.000 0.311 100 V C -0.885 175.278 176.094 0.114 0.000 1.073 100 V CA -0.858 61.518 62.300 0.127 0.000 0.921 100 V CB 2.789 34.660 31.823 0.080 0.000 1.009 100 V HN -0.052 nan 8.190 nan 0.000 0.426 101 D N 2.985 123.427 120.400 0.070 0.000 2.358 101 D HA 0.260 4.900 4.640 0.000 0.000 0.258 101 D C 0.605 176.895 176.300 -0.017 0.000 1.223 101 D CA 0.354 54.387 54.000 0.054 0.000 0.886 101 D CB 0.898 41.731 40.800 0.056 0.000 1.120 101 D HN 0.427 nan 8.370 nan 0.000 0.482 102 L N 2.518 123.715 121.223 -0.043 0.000 2.575 102 L HA 0.090 4.430 4.340 0.000 0.000 0.228 102 L C 2.050 178.894 176.870 -0.043 0.000 1.075 102 L CA 0.468 55.236 54.840 -0.120 0.000 0.867 102 L CB 0.067 41.961 42.059 -0.274 0.000 1.097 102 L HN 0.480 nan 8.230 nan 0.000 0.485 103 T N -3.613 110.966 114.554 0.042 0.000 3.014 103 T HA 0.382 4.732 4.350 0.000 0.000 0.250 103 T C 1.303 176.019 174.700 0.026 0.000 1.060 103 T CA 0.448 62.596 62.100 0.080 0.000 1.040 103 T CB 0.546 69.562 68.868 0.246 0.000 0.971 103 T HN 0.363 nan 8.240 nan 0.000 0.497 104 G N 3.093 111.921 108.800 0.046 0.000 2.550 104 G HA2 -0.352 3.608 3.960 0.000 0.000 0.277 104 G HA3 -0.352 3.608 3.960 0.000 0.000 0.277 104 G C 0.498 175.461 174.900 0.105 0.000 1.190 104 G CA 0.394 45.525 45.100 0.051 0.000 0.971 104 G HN 0.815 nan 8.290 nan 0.000 0.559 105 E N -0.075 120.173 120.200 0.079 0.000 2.463 105 E HA 0.369 4.719 4.350 0.000 0.000 0.193 105 E C 1.153 177.730 176.600 -0.038 0.000 1.041 105 E CA -0.313 56.117 56.400 0.049 0.000 0.879 105 E CB 0.280 30.033 29.700 0.089 0.000 0.997 105 E HN 0.418 nan 8.360 nan 0.000 0.478 106 L N 3.240 124.479 121.223 0.027 0.000 2.389 106 L HA 0.215 4.555 4.340 0.000 0.000 0.265 106 L C -0.298 176.678 176.870 0.176 0.000 1.167 106 L CA -0.620 54.270 54.840 0.083 0.000 1.045 106 L CB 0.549 42.653 42.059 0.074 0.000 1.351 106 L HN 0.120 nan 8.230 nan 0.000 0.419 107 V N -0.165 119.801 119.914 0.086 0.000 2.994 107 V HA 0.878 4.998 4.120 0.000 0.000 0.318 107 V C 0.822 176.963 176.094 0.078 0.000 1.085 107 V CA 0.042 62.408 62.300 0.110 0.000 0.998 107 V CB 1.429 33.300 31.823 0.080 0.000 1.063 107 V HN 0.737 nan 8.190 nan 0.000 0.447 108 G N 0.369 109.209 108.800 0.066 0.000 2.160 108 G HA2 -0.182 3.778 3.960 0.000 0.000 0.244 108 G HA3 -0.182 3.778 3.960 0.000 0.000 0.244 108 G C 0.092 174.983 174.900 -0.015 0.000 1.022 108 G CA 0.121 45.237 45.100 0.026 0.000 0.741 108 G HN 1.146 nan 8.290 nan 0.000 0.508 109 C N -0.296 118.974 119.300 -0.050 0.000 2.407 109 C HA 0.850 5.310 4.460 0.000 0.000 0.366 109 C C 0.951 175.807 174.990 -0.223 0.000 1.213 109 C CA -0.219 58.718 59.018 -0.135 0.000 2.011 109 C CB 1.970 29.585 27.740 -0.207 0.000 2.306 109 C HN 0.510 nan 8.230 nan 0.000 0.527 110 S N 1.565 117.134 115.700 -0.218 0.000 2.112 110 S HA 0.270 4.740 4.470 0.000 0.000 0.151 110 S C -2.766 171.744 174.600 -0.150 0.000 1.723 110 S CA -0.402 57.684 58.200 -0.190 0.000 1.263 110 S CB 0.102 63.198 63.200 -0.172 0.000 1.194 110 S HN 0.581 nan 8.310 nan 0.000 0.419 111 P HA -0.062 nan 4.420 nan 0.000 0.260 111 P C 0.196 177.425 177.300 -0.118 0.000 1.172 111 P CA 0.130 62.998 63.100 -0.387 0.000 0.760 111 P CB 0.346 31.464 31.700 -0.969 0.000 0.773 112 V N 5.717 125.589 119.914 -0.069 0.000 2.557 112 V HA -0.058 4.062 4.120 0.000 0.000 0.301 112 V C 1.206 177.288 176.094 -0.021 0.000 1.026 112 V CA 0.698 62.933 62.300 -0.108 0.000 1.137 112 V CB 0.794 32.441 31.823 -0.294 0.000 0.917 112 V HN 0.422 nan 8.190 nan 0.000 0.484 113 V N 6.258 126.180 119.914 0.012 0.000 3.125 113 V HA 0.659 4.779 4.120 0.000 0.000 0.249 113 V C 0.741 176.844 176.094 0.015 0.000 1.113 113 V CA 1.226 63.536 62.300 0.018 0.000 1.106 113 V CB 0.248 32.071 31.823 0.001 0.000 0.768 113 V HN 1.363 nan 8.190 nan 0.000 0.468 114 A N -0.442 122.405 122.820 0.046 0.000 2.515 114 A HA 0.673 4.993 4.320 0.000 0.000 0.292 114 A C -1.194 176.470 177.584 0.133 0.000 1.065 114 A CA -0.349 51.724 52.037 0.059 0.000 0.641 114 A CB 1.074 20.085 19.000 0.018 0.000 1.306 114 A HN 0.230 nan 8.150 nan 0.000 0.441 115 E N -0.313 119.976 120.200 0.148 0.000 2.292 115 E HA 0.695 5.045 4.350 0.000 0.000 0.272 115 E C -2.101 174.675 176.600 0.293 0.000 0.881 115 E CA -0.430 56.088 56.400 0.197 0.000 0.754 115 E CB 1.699 31.439 29.700 0.066 0.000 1.201 115 E HN 0.983 nan 8.360 nan 0.000 0.425 116 F N 2.364 122.417 119.950 0.171 0.000 2.650 116 F HA 0.461 4.988 4.527 0.000 0.000 0.310 116 F C 0.478 176.368 175.800 0.150 0.000 1.112 116 F CA 0.316 58.384 58.000 0.114 0.000 0.986 116 F CB 1.946 40.968 39.000 0.035 0.000 1.285 116 F HN 0.614 nan 8.300 nan 0.000 0.440 117 G N 2.612 110.927 108.800 -0.809 0.000 2.269 117 G HA2 0.112 4.072 3.960 0.000 0.000 0.277 117 G HA3 0.112 4.072 3.960 0.000 0.000 0.277 117 G C 1.174 175.892 174.900 -0.303 0.000 1.008 117 G CA 1.185 45.948 45.100 -0.561 0.000 0.774 117 G HN 2.420 nan 8.290 nan 0.000 0.511 118 G N -2.051 106.587 108.800 -0.269 0.000 2.157 118 G HA2 -0.215 3.745 3.960 0.000 0.000 0.248 118 G HA3 -0.215 3.745 3.960 0.000 0.000 0.248 118 G C 0.042 174.633 174.900 -0.516 0.000 0.979 118 G CA 0.706 45.593 45.100 -0.354 0.000 0.650 118 G HN 1.324 nan 8.290 nan 0.000 0.529 119 H N -0.283 118.717 119.070 -0.118 0.000 2.637 119 H HA 0.504 5.060 4.556 0.000 0.000 0.363 119 H C 0.277 175.515 175.328 -0.150 0.000 1.131 119 H CA -0.661 55.236 56.048 -0.251 0.000 1.183 119 H CB 1.295 30.678 29.762 -0.632 0.000 1.637 119 H HN 0.217 nan 8.280 nan 0.000 0.531 120 R N 1.866 122.306 120.500 -0.101 0.000 2.349 120 R HA 0.317 4.657 4.340 0.000 0.000 0.299 120 R C -0.872 175.335 176.300 -0.155 0.000 1.027 120 R CA -0.428 55.584 56.100 -0.146 0.000 0.958 120 R CB 0.887 30.909 30.300 -0.463 0.000 1.047 120 R HN 0.465 nan 8.270 nan 0.000 0.468 121 Y N 0.219 120.556 120.300 0.062 0.000 2.429 121 Y HA 0.458 5.008 4.550 0.000 0.000 0.342 121 Y C 0.343 176.332 175.900 0.148 0.000 1.004 121 Y CA -0.758 57.430 58.100 0.148 0.000 1.075 121 Y CB 2.057 40.568 38.460 0.084 0.000 1.214 121 Y HN 0.626 nan 8.280 nan 0.000 0.455 122 A N 1.611 124.627 122.820 0.326 0.000 2.286 122 A HA 0.631 4.951 4.320 0.000 0.000 0.286 122 A C 0.105 177.745 177.584 0.092 0.000 1.097 122 A CA -0.418 51.751 52.037 0.220 0.000 0.821 122 A CB 0.218 19.294 19.000 0.126 0.000 1.076 122 A HN 0.777 nan 8.150 nan 0.000 0.490 123 S N 0.256 115.964 115.700 0.014 0.000 2.671 123 S HA 0.826 5.296 4.470 0.000 0.000 0.272 123 S C 0.717 175.297 174.600 -0.033 0.000 1.174 123 S CA 0.174 58.360 58.200 -0.023 0.000 1.004 123 S CB 0.651 63.810 63.200 -0.068 0.000 1.077 123 S HN 2.699 nan 8.310 nan 0.000 0.553 124 G N -0.023 108.764 108.800 -0.021 0.000 2.472 124 G HA2 -0.058 3.902 3.960 0.000 0.000 0.205 124 G HA3 -0.058 3.902 3.960 0.000 0.000 0.205 124 G C -0.705 174.192 174.900 -0.006 0.000 1.270 124 G CA -0.210 44.882 45.100 -0.013 0.000 0.974 124 G HN 1.123 nan 8.290 nan 0.000 0.542 125 M N 0.372 119.967 119.600 -0.008 0.000 2.300 125 M HA 0.676 5.156 4.480 0.000 0.000 0.348 125 M C -0.649 175.645 176.300 -0.010 0.000 1.151 125 M CA -0.815 54.480 55.300 -0.008 0.000 1.046 125 M CB 1.659 34.257 32.600 -0.004 0.000 1.647 125 M HN 0.597 nan 8.290 nan 0.000 0.451 126 V N 6.797 126.703 119.914 -0.014 0.000 2.378 126 V HA 0.445 4.565 4.120 0.000 0.000 0.288 126 V C -0.221 175.865 176.094 -0.014 0.000 1.016 126 V CA -0.596 61.696 62.300 -0.014 0.000 0.840 126 V CB 1.368 33.178 31.823 -0.022 0.000 0.994 126 V HN 0.793 nan 8.190 nan 0.000 0.431 127 I N 4.911 125.481 120.570 -0.000 0.000 2.331 127 I HA 0.384 4.554 4.170 0.000 0.000 0.292 127 I C -0.426 175.701 176.117 0.018 0.000 0.998 127 I CA -0.612 60.696 61.300 0.013 0.000 1.267 127 I CB 1.925 39.941 38.000 0.026 0.000 1.386 127 I HN 0.288 nan 8.210 nan 0.000 0.476 128 V N 6.132 126.054 119.914 0.014 0.000 2.328 128 V HA 0.434 4.554 4.120 0.000 0.000 0.278 128 V C 0.130 176.289 176.094 0.109 0.000 1.021 128 V CA -0.042 62.276 62.300 0.030 0.000 0.838 128 V CB 1.234 33.005 31.823 -0.086 0.000 0.999 128 V HN 0.888 nan 8.190 nan 0.000 0.447 129 T N 2.879 117.540 114.554 0.179 0.000 2.587 129 T HA 0.886 5.236 4.350 0.000 0.000 0.282 129 T C -0.298 174.508 174.700 0.177 0.000 1.018 129 T CA 0.270 62.467 62.100 0.162 0.000 1.120 129 T CB 1.640 70.563 68.868 0.092 0.000 1.538 129 T HN 1.638 nan 8.240 nan 0.000 0.480 130 G N 1.060 109.911 108.800 0.086 0.000 2.406 130 G HA2 0.230 4.190 3.960 0.000 0.000 0.680 130 G HA3 0.230 4.190 3.960 0.000 0.000 0.680 130 G C -1.533 173.368 174.900 0.001 0.000 1.338 130 G CA -0.456 44.656 45.100 0.020 0.000 0.941 130 G HN 0.640 nan 8.290 nan 0.000 0.633 131 K N 0.446 120.828 120.400 -0.029 0.000 2.358 131 K HA 0.732 5.052 4.320 0.000 0.000 0.260 131 K C 0.486 177.054 176.600 -0.053 0.000 0.956 131 K CA 0.191 56.463 56.287 -0.025 0.000 0.834 131 K CB 1.266 33.755 32.500 -0.017 0.000 1.102 131 K HN 1.899 nan 8.250 nan 0.000 0.431 132 G N 1.997 110.769 108.800 -0.047 0.000 2.336 132 G HA2 -0.065 3.895 3.960 0.000 0.000 0.286 132 G HA3 -0.065 3.895 3.960 0.000 0.000 0.286 132 G C -0.420 174.456 174.900 -0.040 0.000 1.269 132 G CA -0.645 44.417 45.100 -0.063 0.000 0.873 132 G HN 0.501 nan 8.290 nan 0.000 0.494 133 N N 0.154 118.827 118.700 -0.045 0.000 2.290 133 N HA 0.039 4.779 4.740 0.000 0.000 0.179 133 N C 1.149 176.678 175.510 0.032 0.000 1.016 133 N CA 0.814 53.860 53.050 -0.006 0.000 0.871 133 N CB -0.129 38.355 38.487 -0.004 0.000 0.987 133 N HN 0.372 nan 8.380 nan 0.000 0.431 134 S N 0.679 116.369 115.700 -0.017 0.000 2.546 134 S HA 0.199 4.669 4.470 0.000 0.000 0.290 134 S C 0.813 175.562 174.600 0.248 0.000 1.262 134 S CA -0.416 57.834 58.200 0.083 0.000 1.083 134 S CB 0.471 63.523 63.200 -0.248 0.000 0.859 134 S HN 0.293 nan 8.310 nan 0.000 0.495 135 G N 2.620 111.633 108.800 0.354 0.000 2.380 135 G HA2 0.288 4.248 3.960 0.000 0.000 0.262 135 G HA3 0.288 4.248 3.960 0.000 0.000 0.262 135 G C 0.492 175.609 174.900 0.361 0.000 1.243 135 G CA -0.623 44.664 45.100 0.312 0.000 0.865 135 G HN 0.590 nan 8.290 nan 0.000 0.513 136 K N 1.169 121.730 120.400 0.269 0.000 2.116 136 K HA 0.002 4.322 4.320 0.000 0.000 0.203 136 K C 2.731 179.362 176.600 0.051 0.000 1.052 136 K CA 1.266 57.649 56.287 0.160 0.000 0.952 136 K CB -0.282 32.304 32.500 0.143 0.000 0.729 136 K HN 0.469 nan 8.250 nan 0.000 0.446 137 T N 1.448 116.068 114.554 0.110 0.000 2.684 137 T HA -0.080 4.270 4.350 0.000 0.000 0.267 137 T C -1.040 173.765 174.700 0.175 0.000 1.036 137 T CA 1.390 63.575 62.100 0.142 0.000 1.148 137 T CB -0.830 68.145 68.868 0.179 0.000 0.863 137 T HN 0.125 nan 8.240 nan 0.000 0.436 138 P HA 0.015 nan 4.420 nan 0.000 0.219 138 P C 1.656 178.945 177.300 -0.018 0.000 1.150 138 P CA 0.429 63.619 63.100 0.149 0.000 0.814 138 P CB -0.102 31.765 31.700 0.277 0.000 0.787 139 L N 0.427 121.564 121.223 -0.144 0.000 2.056 139 L HA -0.086 4.254 4.340 0.000 0.000 0.207 139 L C 2.086 178.729 176.870 -0.379 0.000 1.078 139 L CA 2.070 56.666 54.840 -0.408 0.000 0.749 139 L CB -1.201 40.343 42.059 -0.858 0.000 0.901 139 L HN -0.059 nan 8.230 nan 0.000 0.433 140 V N -2.725 117.007 119.914 -0.303 0.000 2.407 140 V HA -0.254 3.866 4.120 0.000 0.000 0.248 140 V C 2.539 178.373 176.094 -0.432 0.000 1.055 140 V CA 1.496 63.586 62.300 -0.350 0.000 1.049 140 V CB -1.258 30.386 31.823 -0.299 0.000 0.662 140 V HN 0.445 nan 8.190 nan 0.000 0.455 141 H N 0.941 119.868 119.070 -0.239 0.000 2.389 141 H HA 0.120 4.676 4.556 0.000 0.000 0.299 141 H C 2.505 177.599 175.328 -0.390 0.000 1.081 141 H CA 1.867 57.748 56.048 -0.278 0.000 1.345 141 H CB -0.158 29.576 29.762 -0.048 0.000 1.393 141 H HN 0.584 nan 8.280 nan 0.000 0.520 142 A N 0.895 123.591 122.820 -0.206 0.000 1.930 142 A HA -0.101 4.219 4.320 0.000 0.000 0.217 142 A C 2.447 179.782 177.584 -0.415 0.000 1.175 142 A CA 0.926 52.807 52.037 -0.260 0.000 0.627 142 A CB -0.591 18.270 19.000 -0.232 0.000 0.815 142 A HN 0.257 nan 8.150 nan 0.000 0.443 143 L N 0.026 120.972 121.223 -0.462 0.000 2.093 143 L HA 0.047 4.387 4.340 0.000 0.000 0.208 143 L C 2.383 178.901 176.870 -0.587 0.000 1.085 143 L CA 1.935 56.458 54.840 -0.530 0.000 0.755 143 L CB -0.950 40.831 42.059 -0.464 0.000 0.904 143 L HN 0.312 nan 8.230 nan 0.000 0.435 144 G N -1.261 107.124 108.800 -0.693 0.000 2.421 144 G HA2 -0.276 3.684 3.960 0.000 0.000 0.216 144 G HA3 -0.276 3.684 3.960 0.000 0.000 0.216 144 G C 1.511 175.942 174.900 -0.782 0.000 1.171 144 G CA 0.647 45.206 45.100 -0.901 0.000 0.775 144 G HN 0.401 nan 8.290 nan 0.000 0.543 145 E N 1.103 120.871 120.200 -0.720 0.000 2.072 145 E HA -0.062 4.288 4.350 0.000 0.000 0.191 145 E C 2.811 179.235 176.600 -0.294 0.000 0.985 145 E CA 1.161 57.418 56.400 -0.238 0.000 0.801 145 E CB -0.336 29.315 29.700 -0.082 0.000 0.750 145 E HN 0.274 nan 8.360 nan 0.000 0.452 146 A N 1.355 123.864 122.820 -0.519 0.000 1.877 146 A HA -0.113 4.207 4.320 0.000 0.000 0.216 146 A C 2.443 179.661 177.584 -0.609 0.000 1.186 146 A CA 1.259 52.800 52.037 -0.826 0.000 0.620 146 A CB -0.714 17.333 19.000 -1.589 0.000 0.822 146 A HN 0.303 nan 8.150 nan 0.000 0.443 147 L N -0.697 120.208 121.223 -0.530 0.000 2.217 147 L HA -0.055 4.285 4.340 0.000 0.000 0.211 147 L C 2.723 179.473 176.870 -0.199 0.000 1.107 147 L CA 0.772 55.407 54.840 -0.341 0.000 0.783 147 L CB -0.843 41.001 42.059 -0.358 0.000 0.919 147 L HN 0.505 nan 8.230 nan 0.000 0.442 148 G N -0.313 108.378 108.800 -0.182 0.000 2.422 148 G HA2 0.058 4.018 3.960 0.000 0.000 0.218 148 G HA3 0.058 4.018 3.960 0.000 0.000 0.218 148 G C 1.295 176.168 174.900 -0.046 0.000 1.146 148 G CA 0.892 45.948 45.100 -0.073 0.000 0.769 148 G HN 0.521 nan 8.290 nan 0.000 0.547 149 G N 0.510 109.278 108.800 -0.055 0.000 2.677 149 G HA2 -0.414 3.546 3.960 0.000 0.000 0.321 149 G HA3 -0.414 3.546 3.960 0.000 0.000 0.321 149 G C 1.270 176.179 174.900 0.015 0.000 1.181 149 G CA 1.052 46.149 45.100 -0.005 0.000 0.965 149 G HN 0.532 nan 8.290 nan 0.000 0.548 150 K N 1.383 121.795 120.400 0.020 0.000 2.305 150 K HA 0.126 4.446 4.320 0.000 0.000 0.199 150 K C 0.104 176.717 176.600 0.022 0.000 1.047 150 K CA 0.842 57.143 56.287 0.024 0.000 0.976 150 K CB 0.042 32.558 32.500 0.028 0.000 0.765 150 K HN 0.476 nan 8.250 nan 0.000 0.474 151 D N 1.134 121.545 120.400 0.018 0.000 2.277 151 D HA 0.162 4.802 4.640 0.000 0.000 0.250 151 D C -0.209 176.104 176.300 0.022 0.000 1.032 151 D CA -0.269 53.745 54.000 0.022 0.000 0.947 151 D CB 1.247 42.059 40.800 0.021 0.000 1.159 151 D HN -0.150 nan 8.370 nan 0.000 0.460 152 K N 0.349 120.752 120.400 0.005 0.000 2.126 152 K HA 0.246 4.566 4.320 0.000 0.000 0.257 152 K C -0.341 176.237 176.600 -0.037 0.000 1.007 152 K CA -0.521 55.739 56.287 -0.044 0.000 0.928 152 K CB 0.634 33.061 32.500 -0.122 0.000 1.013 152 K HN 0.429 nan 8.250 nan 0.000 0.473 153 Y N -1.351 118.875 120.300 -0.123 0.000 2.457 153 Y HA 0.651 5.201 4.550 0.000 0.000 0.333 153 Y C -0.561 175.211 175.900 -0.213 0.000 1.119 153 Y CA -1.455 56.549 58.100 -0.161 0.000 1.143 153 Y CB 0.973 39.344 38.460 -0.147 0.000 1.230 153 Y HN 0.480 nan 8.280 nan 0.000 0.469 154 A N 1.795 124.514 122.820 -0.168 0.000 2.301 154 A HA 0.668 4.988 4.320 0.000 0.000 0.312 154 A C -0.565 176.981 177.584 -0.063 0.000 1.182 154 A CA -0.627 51.241 52.037 -0.281 0.000 0.826 154 A CB 0.294 19.060 19.000 -0.390 0.000 1.134 154 A HN 0.808 nan 8.150 nan 0.000 0.501 155 T N 2.094 116.595 114.554 -0.088 0.000 2.786 155 T HA 0.473 4.823 4.350 0.000 0.000 0.283 155 T C -0.543 174.148 174.700 -0.016 0.000 0.992 155 T CA -0.252 61.854 62.100 0.010 0.000 0.954 155 T CB 1.040 69.959 68.868 0.085 0.000 0.934 155 T HN 0.396 nan 8.240 nan 0.000 0.440 156 V N 5.150 125.074 119.914 0.016 0.000 2.370 156 V HA 0.441 4.561 4.120 0.000 0.000 0.279 156 V C 0.340 176.492 176.094 0.098 0.000 1.029 156 V CA -0.778 61.550 62.300 0.048 0.000 0.870 156 V CB 1.034 32.898 31.823 0.069 0.000 0.984 156 V HN 0.698 nan 8.190 nan 0.000 0.451 157 R N 4.071 124.582 120.500 0.018 0.000 2.346 157 R HA 0.672 5.012 4.340 0.000 0.000 0.311 157 R C -1.309 175.078 176.300 0.146 0.000 0.983 157 R CA -0.455 55.588 56.100 -0.095 0.000 0.880 157 R CB 1.825 31.695 30.300 -0.718 0.000 1.100 157 R HN 0.590 nan 8.270 nan 0.000 0.453 158 F N 0.153 120.164 119.950 0.102 0.000 2.615 158 F HA 0.366 4.893 4.527 0.000 0.000 0.312 158 F C 0.301 176.153 175.800 0.087 0.000 1.119 158 F CA -0.385 57.622 58.000 0.011 0.000 0.979 158 F CB 1.961 40.664 39.000 -0.496 0.000 1.266 158 F HN 0.710 nan 8.300 nan 0.000 0.444 159 G N 3.212 111.574 108.800 -0.729 0.000 2.356 159 G HA2 -0.202 3.758 3.960 0.000 0.000 0.296 159 G HA3 -0.202 3.758 3.960 0.000 0.000 0.296 159 G C -0.510 174.169 174.900 -0.368 0.000 1.022 159 G CA 0.686 45.356 45.100 -0.717 0.000 0.961 159 G HN 0.731 nan 8.290 nan 0.000 0.510 160 E N -0.392 119.602 120.200 -0.344 0.000 2.266 160 E HA 0.577 4.927 4.350 0.000 0.000 0.268 160 E C -2.035 174.290 176.600 -0.458 0.000 0.879 160 E CA -2.299 53.787 56.400 -0.523 0.000 0.762 160 E CB 1.922 31.051 29.700 -0.951 0.000 1.199 160 E HN -0.011 nan 8.360 nan 0.000 0.422 161 P HA 0.124 nan 4.420 nan 0.000 0.225 161 P C -0.942 176.248 177.300 -0.183 0.000 1.768 161 P CA -0.040 62.945 63.100 -0.193 0.000 0.943 161 P CB -0.119 31.500 31.700 -0.134 0.000 1.936 162 L N 0.328 121.405 121.223 -0.243 0.000 2.309 162 L HA 0.386 4.726 4.340 0.000 0.000 0.261 162 L C 0.800 177.720 176.870 0.084 0.000 1.021 162 L CA -1.150 53.623 54.840 -0.111 0.000 0.823 162 L CB 1.562 43.504 42.059 -0.196 0.000 1.366 162 L HN 0.033 nan 8.230 nan 0.000 0.423 163 S N -0.325 115.440 115.700 0.108 0.000 2.560 163 S HA 0.395 4.865 4.470 0.000 0.000 0.284 163 S C 1.054 175.764 174.600 0.183 0.000 1.327 163 S CA 0.230 58.500 58.200 0.117 0.000 1.055 163 S CB 0.493 63.733 63.200 0.068 0.000 0.868 163 S HN 1.494 nan 8.310 nan 0.000 0.506 164 G N 1.300 110.174 108.800 0.125 0.000 2.168 164 G HA2 -0.290 3.670 3.960 0.000 0.000 0.263 164 G HA3 -0.290 3.670 3.960 0.000 0.000 0.263 164 G C -0.145 174.799 174.900 0.073 0.000 0.977 164 G CA 0.478 45.626 45.100 0.080 0.000 0.659 164 G HN 0.844 nan 8.290 nan 0.000 0.533 165 Y N 0.919 121.232 120.300 0.022 0.000 2.359 165 Y HA 0.399 4.949 4.550 0.000 0.000 0.334 165 Y C 0.897 176.823 175.900 0.044 0.000 1.058 165 Y CA -0.175 57.942 58.100 0.030 0.000 1.244 165 Y CB 0.740 39.196 38.460 -0.006 0.000 1.187 165 Y HN 0.308 nan 8.280 nan 0.000 0.510 166 N N 1.043 119.845 118.700 0.169 0.000 2.518 166 N HA 0.056 4.796 4.740 0.000 0.000 0.266 166 N C 0.382 176.048 175.510 0.259 0.000 1.196 166 N CA 0.340 53.513 53.050 0.205 0.000 0.947 166 N CB 0.825 39.444 38.487 0.220 0.000 1.098 166 N HN 0.676 nan 8.380 nan 0.000 0.450 167 T N -1.650 113.029 114.554 0.209 0.000 3.111 167 T HA 0.150 4.500 4.350 0.000 0.000 0.284 167 T C -0.209 174.692 174.700 0.335 0.000 0.983 167 T CA -0.527 61.633 62.100 0.099 0.000 0.900 167 T CB -0.198 68.657 68.868 -0.022 0.000 1.132 167 T HN 0.452 nan 8.240 nan 0.000 0.531 168 D N 0.796 121.434 120.400 0.398 0.000 2.313 168 D HA 0.223 4.863 4.640 0.000 0.000 0.239 168 D C 0.441 176.993 176.300 0.420 0.000 1.142 168 D CA -0.786 53.429 54.000 0.358 0.000 0.847 168 D CB 0.958 41.892 40.800 0.224 0.000 1.082 168 D HN 0.064 nan 8.370 nan 0.000 0.480 169 F N 4.915 125.040 119.950 0.292 0.000 2.120 169 F HA -0.254 4.273 4.527 0.000 0.000 0.300 169 F C 1.668 177.533 175.800 0.108 0.000 1.095 169 F CA 1.461 59.544 58.000 0.139 0.000 1.249 169 F CB 0.099 39.206 39.000 0.178 0.000 0.995 169 F HN 0.381 nan 8.300 nan 0.000 0.480 170 N N 0.060 118.900 118.700 0.232 0.000 2.309 170 N HA -0.125 4.615 4.740 0.000 0.000 0.182 170 N C 1.982 177.496 175.510 0.007 0.000 1.018 170 N CA 1.397 54.514 53.050 0.112 0.000 0.876 170 N CB -0.552 38.047 38.487 0.187 0.000 0.972 170 N HN 0.250 nan 8.380 nan 0.000 0.434 171 V N 0.770 120.710 119.914 0.044 0.000 2.548 171 V HA -0.137 3.983 4.120 0.000 0.000 0.249 171 V C 1.918 177.991 176.094 -0.036 0.000 1.055 171 V CA 0.831 63.150 62.300 0.031 0.000 1.065 171 V CB -0.603 31.273 31.823 0.087 0.000 0.681 171 V HN 0.130 nan 8.190 nan 0.000 0.462 172 F N 1.856 121.600 119.950 -0.344 0.000 2.075 172 F HA -0.189 4.338 4.527 0.000 0.000 0.297 172 F C 2.323 177.806 175.800 -0.529 0.000 1.113 172 F CA 2.199 59.854 58.000 -0.575 0.000 1.218 172 F CB -0.615 37.646 39.000 -1.231 0.000 0.984 172 F HN 0.116 nan 8.300 nan 0.000 0.472 173 V N -1.851 117.634 119.914 -0.716 0.000 2.626 173 V HA -0.199 3.921 4.120 0.000 0.000 0.252 173 V C 2.175 178.026 176.094 -0.405 0.000 1.067 173 V CA 2.186 64.089 62.300 -0.663 0.000 1.081 173 V CB -0.945 30.607 31.823 -0.452 0.000 0.686 173 V HN 0.446 nan 8.190 nan 0.000 0.468 174 D N 0.701 120.959 120.400 -0.237 0.000 2.117 174 D HA -0.199 4.441 4.640 0.000 0.000 0.198 174 D C 1.743 177.898 176.300 -0.241 0.000 0.982 174 D CA 1.728 55.663 54.000 -0.109 0.000 0.828 174 D CB -0.019 40.797 40.800 0.026 0.000 0.967 174 D HN 0.489 nan 8.370 nan 0.000 0.464 175 D N 0.426 120.687 120.400 -0.231 0.000 2.144 175 D HA -0.096 4.544 4.640 0.000 0.000 0.199 175 D C 2.285 178.413 176.300 -0.287 0.000 0.984 175 D CA 0.438 54.316 54.000 -0.204 0.000 0.834 175 D CB -0.177 40.547 40.800 -0.126 0.000 0.955 175 D HN 0.391 nan 8.370 nan 0.000 0.465 176 I N 1.092 121.395 120.570 -0.445 0.000 2.202 176 I HA -0.228 3.942 4.170 0.000 0.000 0.242 176 I C 2.513 178.402 176.117 -0.380 0.000 1.091 176 I CA 0.911 61.947 61.300 -0.440 0.000 1.368 176 I CB -0.251 37.369 38.000 -0.633 0.000 1.058 176 I HN -0.083 nan 8.210 nan 0.000 0.410 177 A N 1.029 123.550 122.820 -0.499 0.000 1.883 177 A HA -0.277 4.043 4.320 0.000 0.000 0.217 177 A C 2.445 179.718 177.584 -0.519 0.000 1.186 177 A CA 2.090 53.748 52.037 -0.631 0.000 0.624 177 A CB -0.744 17.570 19.000 -1.144 0.000 0.822 177 A HN 0.383 nan 8.150 nan 0.000 0.444 178 R N -0.383 119.832 120.500 -0.476 0.000 2.081 178 R HA -0.102 4.238 4.340 0.000 0.000 0.235 178 R C 2.264 178.506 176.300 -0.097 0.000 1.131 178 R CA 1.578 57.521 56.100 -0.261 0.000 0.960 178 R CB -0.453 29.744 30.300 -0.172 0.000 0.856 178 R HN 0.427 nan 8.270 nan 0.000 0.436 179 A N 0.972 123.748 122.820 -0.074 0.000 1.877 179 A HA -0.159 4.161 4.320 0.000 0.000 0.216 179 A C 2.236 179.877 177.584 0.094 0.000 1.186 179 A CA 1.669 53.744 52.037 0.063 0.000 0.620 179 A CB -0.446 18.547 19.000 -0.010 0.000 0.822 179 A HN 0.388 nan 8.150 nan 0.000 0.443 180 M N -0.881 118.734 119.600 0.026 0.000 2.296 180 M HA -0.012 4.468 4.480 0.000 0.000 0.265 180 M C 1.883 178.324 176.300 0.237 0.000 1.064 180 M CA 1.015 56.398 55.300 0.138 0.000 1.109 180 M CB -0.364 32.300 32.600 0.107 0.000 1.396 180 M HN 0.348 nan 8.290 nan 0.000 0.430 181 L N -0.575 120.724 121.223 0.126 0.000 2.313 181 L HA -0.141 4.199 4.340 0.000 0.000 0.214 181 L C 1.914 178.817 176.870 0.055 0.000 1.119 181 L CA 1.038 55.964 54.840 0.142 0.000 0.809 181 L CB -0.102 41.982 42.059 0.042 0.000 0.933 181 L HN 0.376 nan 8.230 nan 0.000 0.449 182 Q N -2.201 117.593 119.800 -0.011 0.000 2.214 182 Q HA 0.214 4.554 4.340 0.000 0.000 0.229 182 Q C -0.371 175.333 176.000 -0.493 0.000 0.835 182 Q CA 0.028 55.683 55.803 -0.247 0.000 0.953 182 Q CB 1.140 29.644 28.738 -0.390 0.000 1.131 182 Q HN 0.416 nan 8.270 nan 0.000 0.501 183 H N -1.047 118.141 119.070 0.196 0.000 2.895 183 H HA 0.306 4.862 4.556 0.000 0.000 0.373 183 H C 0.015 175.235 175.328 -0.181 0.000 1.174 183 H CA -0.540 55.546 56.048 0.062 0.000 1.144 183 H CB 1.916 31.670 29.762 -0.014 0.000 1.793 183 H HN -0.078 nan 8.280 nan 0.000 0.551 184 R N 0.849 121.023 120.500 -0.544 0.000 2.100 184 R HA 0.124 4.464 4.340 0.000 0.000 0.220 184 R C -0.189 175.893 176.300 -0.362 0.000 1.091 184 R CA 0.624 56.125 56.100 -0.999 0.000 0.986 184 R CB 0.494 30.076 30.300 -1.195 0.000 0.888 184 R HN 0.227 nan 8.270 nan 0.000 0.444 185 V N 2.299 122.101 119.914 -0.188 0.000 2.378 185 V HA 0.383 4.503 4.120 0.000 0.000 0.288 185 V C -0.486 175.588 176.094 -0.033 0.000 1.016 185 V CA -0.575 61.660 62.300 -0.109 0.000 0.840 185 V CB 1.661 33.422 31.823 -0.104 0.000 0.994 185 V HN 0.103 nan 8.190 nan 0.000 0.431 186 I N 4.737 125.281 120.570 -0.044 0.000 2.509 186 I HA 0.586 4.756 4.170 0.000 0.000 0.293 186 I C -0.700 175.388 176.117 -0.048 0.000 1.020 186 I CA -0.959 60.329 61.300 -0.021 0.000 1.088 186 I CB 2.410 40.399 38.000 -0.018 0.000 1.267 186 I HN 0.248 nan 8.210 nan 0.000 0.430 187 V N 6.775 126.675 119.914 -0.023 0.000 2.495 187 V HA 0.470 4.590 4.120 0.000 0.000 0.298 187 V C -0.174 175.904 176.094 -0.026 0.000 1.031 187 V CA -0.458 61.792 62.300 -0.083 0.000 0.871 187 V CB 2.095 33.815 31.823 -0.172 0.000 0.988 187 V HN 0.470 nan 8.190 nan 0.000 0.432 188 I N 3.952 124.521 120.570 -0.002 0.000 2.354 188 I HA 0.339 4.509 4.170 0.000 0.000 0.286 188 I C -0.657 175.521 176.117 0.101 0.000 1.007 188 I CA -0.336 61.025 61.300 0.102 0.000 1.167 188 I CB 1.591 39.691 38.000 0.166 0.000 1.320 188 I HN 0.522 nan 8.210 nan 0.000 0.458 189 D N 5.934 126.417 120.400 0.138 0.000 2.396 189 D HA 0.263 4.903 4.640 0.000 0.000 0.225 189 D C -0.370 176.055 176.300 0.208 0.000 1.121 189 D CA 0.458 54.552 54.000 0.156 0.000 0.853 189 D CB 0.818 41.747 40.800 0.215 0.000 1.043 189 D HN 0.499 nan 8.370 nan 0.000 0.500 190 S N 3.329 119.115 115.700 0.144 0.000 3.225 190 S HA -0.132 4.338 4.470 0.000 0.000 0.812 190 S C 0.382 175.063 174.600 0.135 0.000 0.610 190 S CA -0.439 57.825 58.200 0.106 0.000 1.518 190 S CB -1.103 62.129 63.200 0.053 0.000 1.023 190 S HN 0.600 nan 8.310 nan 0.000 0.891 191 L N 3.361 124.662 121.223 0.130 0.000 2.611 191 L HA 0.177 4.517 4.340 0.000 0.000 0.229 191 L C 1.465 178.415 176.870 0.133 0.000 1.137 191 L CA 0.169 55.111 54.840 0.170 0.000 0.901 191 L CB -0.158 41.992 42.059 0.151 0.000 1.098 191 L HN 0.647 nan 8.230 nan 0.000 0.456 192 K N 0.167 120.608 120.400 0.068 0.000 2.188 192 K HA -0.067 4.253 4.320 0.000 0.000 0.246 192 K C 0.647 177.261 176.600 0.023 0.000 1.026 192 K CA 0.298 56.598 56.287 0.022 0.000 0.871 192 K CB 0.494 32.972 32.500 -0.036 0.000 1.042 192 K HN 0.118 nan 8.250 nan 0.000 0.509 193 N N -1.821 116.878 118.700 -0.000 0.000 3.078 193 N HA -0.271 4.469 4.740 0.000 0.000 0.221 193 N C 0.236 175.823 175.510 0.129 0.000 0.163 193 N CA 1.692 54.755 53.050 0.022 0.000 3.866 193 N CB -1.632 36.804 38.487 -0.085 0.000 1.005 193 N HN 0.472 nan 8.380 nan 0.000 0.246 194 V N 3.215 123.277 119.914 0.247 0.000 3.051 194 V HA 0.388 4.508 4.120 0.000 0.000 0.306 194 V C 1.379 177.573 176.094 0.167 0.000 1.083 194 V CA 0.144 62.601 62.300 0.261 0.000 1.104 194 V CB -0.083 31.988 31.823 0.413 0.000 1.027 194 V HN 0.399 nan 8.190 nan 0.000 0.483 208 S N 5.792 121.456 115.700 -0.060 0.000 2.584 208 S HA 0.336 4.806 4.470 0.000 0.000 0.270 208 S C 1.186 175.759 174.600 -0.046 0.000 1.346 208 S CA -0.195 57.951 58.200 -0.090 0.000 1.018 208 S CB 1.213 64.301 63.200 -0.186 0.000 0.899 208 S HN 0.688 nan 8.310 nan 0.000 0.542 209 R N 1.289 121.771 120.500 -0.029 0.000 2.096 209 R HA -0.034 4.306 4.340 0.000 0.000 0.235 209 R C 2.544 178.895 176.300 0.086 0.000 1.127 209 R CA 1.344 57.471 56.100 0.046 0.000 0.968 209 R CB -1.111 29.208 30.300 0.030 0.000 0.861 209 R HN 0.878 nan 8.270 nan 0.000 0.440 210 G N 0.704 109.492 108.800 -0.020 0.000 2.421 210 G HA2 -0.275 3.685 3.960 0.000 0.000 0.216 210 G HA3 -0.275 3.685 3.960 0.000 0.000 0.216 210 G C 1.545 176.466 174.900 0.035 0.000 1.171 210 G CA 0.789 45.906 45.100 0.028 0.000 0.775 210 G HN 0.407 nan 8.290 nan 0.000 0.543 211 A N 0.257 122.923 122.820 -0.256 0.000 1.902 211 A HA 0.043 4.363 4.320 0.000 0.000 0.217 211 A C 2.191 179.868 177.584 0.154 0.000 1.181 211 A CA 1.620 53.643 52.037 -0.023 0.000 0.623 211 A CB -0.555 18.389 19.000 -0.094 0.000 0.818 211 A HN 0.389 nan 8.150 nan 0.000 0.443 212 F N 1.155 121.111 119.950 0.011 0.000 2.146 212 F HA -0.146 4.381 4.527 0.000 0.000 0.298 212 F C 1.800 177.636 175.800 0.060 0.000 1.096 212 F CA 1.932 59.953 58.000 0.035 0.000 1.275 212 F CB -0.131 38.877 39.000 0.013 0.000 1.008 212 F HN 0.234 nan 8.300 nan 0.000 0.480 213 D N 0.439 120.918 120.400 0.131 0.000 2.097 213 D HA -0.185 4.455 4.640 0.000 0.000 0.195 213 D C 2.533 178.833 176.300 0.000 0.000 0.989 213 D CA 1.037 55.069 54.000 0.053 0.000 0.827 213 D CB -0.706 40.172 40.800 0.131 0.000 0.966 213 D HN 0.237 nan 8.370 nan 0.000 0.456 214 L N 1.025 122.303 121.223 0.092 0.000 1.989 214 L HA -0.163 4.177 4.340 0.000 0.000 0.211 214 L C 2.295 179.171 176.870 0.010 0.000 1.071 214 L CA 1.350 56.239 54.840 0.082 0.000 0.749 214 L CB -0.852 41.349 42.059 0.238 0.000 0.890 214 L HN 0.073 nan 8.230 nan 0.000 0.431 215 L N 0.352 121.569 121.223 -0.010 0.000 2.079 215 L HA -0.182 4.158 4.340 0.000 0.000 0.210 215 L C 2.571 179.361 176.870 -0.133 0.000 1.081 215 L CA 2.316 57.120 54.840 -0.060 0.000 0.752 215 L CB -0.628 41.381 42.059 -0.083 0.000 0.896 215 L HN 0.535 nan 8.230 nan 0.000 0.433 216 S N -3.209 112.357 115.700 -0.223 0.000 2.556 216 S HA 0.107 4.577 4.470 0.000 0.000 0.216 216 S C 1.166 175.708 174.600 -0.096 0.000 0.970 216 S CA 0.133 58.214 58.200 -0.198 0.000 0.912 216 S CB -0.118 62.884 63.200 -0.330 0.000 0.790 216 S HN 0.434 nan 8.310 nan 0.000 0.504 217 D N 1.471 121.830 120.400 -0.068 0.000 2.525 217 D HA 0.261 4.901 4.640 0.000 0.000 0.248 217 D C 1.711 177.993 176.300 -0.029 0.000 1.000 217 D CA 0.076 54.055 54.000 -0.034 0.000 0.923 217 D CB -0.299 40.482 40.800 -0.033 0.000 1.101 217 D HN 0.317 nan 8.370 nan 0.000 0.493 218 I N 1.528 122.074 120.570 -0.041 0.000 2.185 218 I HA -0.253 3.917 4.170 0.000 0.000 0.246 218 I C 2.110 178.224 176.117 -0.004 0.000 1.088 218 I CA 1.751 63.028 61.300 -0.039 0.000 1.347 218 I CB -0.059 37.913 38.000 -0.047 0.000 1.041 218 I HN 0.012 nan 8.210 nan 0.000 0.415 219 G N -0.192 108.607 108.800 -0.002 0.000 2.421 219 G HA2 -0.273 3.687 3.960 0.000 0.000 0.216 219 G HA3 -0.273 3.687 3.960 0.000 0.000 0.216 219 G C 1.717 176.637 174.900 0.034 0.000 1.171 219 G CA 0.734 45.839 45.100 0.009 0.000 0.775 219 G HN 0.571 nan 8.290 nan 0.000 0.543 220 A N 0.407 123.254 122.820 0.046 0.000 1.930 220 A HA 0.106 4.426 4.320 0.000 0.000 0.217 220 A C 2.465 180.153 177.584 0.173 0.000 1.175 220 A CA 1.675 53.764 52.037 0.088 0.000 0.627 220 A CB -0.321 18.731 19.000 0.086 0.000 0.815 220 A HN 0.388 nan 8.150 nan 0.000 0.443 221 M N -0.450 119.246 119.600 0.161 0.000 2.086 221 M HA -0.155 4.325 4.480 0.000 0.000 0.261 221 M C 2.568 179.130 176.300 0.437 0.000 1.067 221 M CA 1.617 57.093 55.300 0.293 0.000 1.116 221 M CB -0.442 32.151 32.600 -0.012 0.000 1.348 221 M HN 0.460 nan 8.290 nan 0.000 0.407 222 A N 0.316 123.265 122.820 0.216 0.000 1.877 222 A HA -0.050 4.270 4.320 0.000 0.000 0.216 222 A C 2.367 180.028 177.584 0.128 0.000 1.186 222 A CA 1.933 54.077 52.037 0.179 0.000 0.620 222 A CB -1.024 18.024 19.000 0.080 0.000 0.822 222 A HN 0.505 nan 8.150 nan 0.000 0.443 223 A N -0.692 122.167 122.820 0.064 0.000 1.933 223 A HA -0.052 4.268 4.320 0.000 0.000 0.218 223 A C 2.415 179.958 177.584 -0.070 0.000 1.175 223 A CA 2.011 54.016 52.037 -0.053 0.000 0.628 223 A CB -0.762 18.196 19.000 -0.069 0.000 0.814 223 A HN 0.443 nan 8.150 nan 0.000 0.444 224 S N -0.869 114.897 115.700 0.110 0.000 2.383 224 S HA -0.129 4.341 4.470 0.000 0.000 0.227 224 S C 2.093 176.802 174.600 0.182 0.000 1.026 224 S CA 1.593 59.899 58.200 0.177 0.000 0.981 224 S CB -0.238 63.092 63.200 0.217 0.000 0.818 224 S HN 0.654 nan 8.310 nan 0.000 0.472 225 R N 0.863 121.433 120.500 0.117 0.000 2.119 225 R HA 0.093 4.433 4.340 0.000 0.000 0.222 225 R C 1.300 177.786 176.300 0.310 0.000 1.088 225 R CA 1.364 57.511 56.100 0.078 0.000 0.984 225 R CB -0.430 29.991 30.300 0.202 0.000 0.884 225 R HN 0.400 nan 8.270 nan 0.000 0.447 226 G N -0.850 108.069 108.800 0.199 0.000 2.134 226 G HA2 -0.252 3.708 3.960 0.000 0.000 0.209 226 G HA3 -0.252 3.708 3.960 0.000 0.000 0.209 226 G C 0.195 175.237 174.900 0.236 0.000 0.993 226 G CA 0.106 45.304 45.100 0.164 0.000 0.669 226 G HN 0.586 nan 8.290 nan 0.000 0.519 227 C N -0.959 118.468 119.300 0.211 0.000 2.349 227 C HA 0.920 5.380 4.460 0.000 0.000 0.361 227 C C 0.692 175.691 174.990 0.015 0.000 1.189 227 C CA -0.955 58.106 59.018 0.071 0.000 2.155 227 C CB 1.806 29.626 27.740 0.133 0.000 2.336 227 C HN 1.031 nan 8.230 nan 0.000 0.540 228 V N 1.992 121.882 119.914 -0.041 0.000 2.495 228 V HA 0.675 4.795 4.120 0.000 0.000 0.298 228 V C -0.648 175.419 176.094 -0.045 0.000 1.031 228 V CA -0.244 62.034 62.300 -0.037 0.000 0.871 228 V CB 1.805 33.597 31.823 -0.053 0.000 0.988 228 V HN 0.905 nan 8.190 nan 0.000 0.432 229 V N 8.359 128.254 119.914 -0.032 0.000 2.334 229 V HA 0.477 4.597 4.120 0.000 0.000 0.281 229 V C -0.005 176.060 176.094 -0.049 0.000 1.016 229 V CA -0.333 61.944 62.300 -0.037 0.000 0.832 229 V CB 1.362 33.171 31.823 -0.024 0.000 0.999 229 V HN 0.719 nan 8.190 nan 0.000 0.439 230 I N 4.934 125.457 120.570 -0.079 0.000 2.307 230 I HA 0.614 4.784 4.170 0.000 0.000 0.287 230 I C 0.512 176.582 176.117 -0.079 0.000 1.054 230 I CA -0.086 61.152 61.300 -0.104 0.000 1.218 230 I CB 1.102 38.991 38.000 -0.185 0.000 1.398 230 I HN 0.634 nan 8.210 nan 0.000 0.475 231 A N 4.922 127.721 122.820 -0.036 0.000 2.318 231 A HA 0.691 5.011 4.320 0.000 0.000 0.324 231 A C 0.141 177.730 177.584 0.009 0.000 1.170 231 A CA -0.545 51.497 52.037 0.009 0.000 0.810 231 A CB 1.004 20.038 19.000 0.056 0.000 1.198 231 A HN 0.679 nan 8.150 nan 0.000 0.484 232 S N 1.524 117.236 115.700 0.020 0.000 2.562 232 S HA 0.662 5.132 4.470 0.000 0.000 0.275 232 S C -0.616 174.021 174.600 0.061 0.000 1.281 232 S CA -0.456 57.763 58.200 0.032 0.000 1.045 232 S CB 1.136 64.356 63.200 0.032 0.000 0.962 232 S HN 1.470 nan 8.310 nan 0.000 0.503 233 L N 2.374 123.637 121.223 0.066 0.000 2.555 233 L HA 0.552 4.892 4.340 0.000 0.000 0.264 233 L C -1.690 175.220 176.870 0.066 0.000 0.972 233 L CA -0.439 54.441 54.840 0.067 0.000 0.876 233 L CB 1.349 43.448 42.059 0.066 0.000 1.216 233 L HN 0.769 nan 8.230 nan 0.000 0.415 234 N N 6.385 125.118 118.700 0.055 0.000 2.444 234 N HA 0.478 5.218 4.740 0.000 0.000 0.271 234 N C -2.179 173.353 175.510 0.036 0.000 1.069 234 N CA -1.186 51.893 53.050 0.049 0.000 0.965 234 N CB 1.158 39.667 38.487 0.038 0.000 1.092 234 N HN 0.442 nan 8.380 nan 0.000 0.476 235 P HA 0.013 nan 4.420 nan 0.000 0.261 235 P C 0.164 177.474 177.300 0.017 0.000 1.650 235 P CA 0.052 63.168 63.100 0.026 0.000 0.846 235 P CB -0.179 31.535 31.700 0.023 0.000 1.758 236 T N -0.014 114.549 114.554 0.015 0.000 2.217 236 T HA -0.211 4.139 4.350 0.000 0.000 0.206 236 T C 1.014 175.717 174.700 0.004 0.000 1.634 236 T CA 1.458 63.562 62.100 0.006 0.000 1.183 236 T CB -1.050 67.818 68.868 0.001 0.000 0.861 236 T HN 0.362 nan 8.240 nan 0.000 0.392 237 S N 1.624 117.326 115.700 0.003 0.000 2.593 237 S HA -0.043 4.427 4.470 0.000 0.000 0.300 237 S C 0.626 175.228 174.600 0.005 0.000 1.267 237 S CA -0.075 58.127 58.200 0.002 0.000 1.065 237 S CB -0.371 62.831 63.200 0.003 0.000 0.807 237 S HN 0.449 nan 8.310 nan 0.000 0.499 238 N N 3.098 121.799 118.700 0.002 0.000 2.378 238 N HA 0.047 4.787 4.740 0.000 0.000 0.243 238 N C -1.021 174.491 175.510 0.003 0.000 1.137 238 N CA -0.168 52.883 53.050 0.003 0.000 0.862 238 N CB 0.200 38.687 38.487 -0.000 0.000 1.116 238 N HN 0.607 nan 8.380 nan 0.000 0.499 239 D N 1.492 121.894 120.400 0.005 0.000 2.365 239 D HA -0.030 4.610 4.640 0.000 0.000 0.237 239 D C 1.220 177.525 176.300 0.008 0.000 1.190 239 D CA -0.497 53.505 54.000 0.005 0.000 0.867 239 D CB 0.571 41.374 40.800 0.005 0.000 1.050 239 D HN 0.217 nan 8.370 nan 0.000 0.491 240 D N 3.671 124.075 120.400 0.007 0.000 2.369 240 D HA -0.307 4.333 4.640 0.000 0.000 0.213 240 D C 1.193 177.500 176.300 0.012 0.000 0.982 240 D CA 0.929 54.934 54.000 0.009 0.000 0.931 240 D CB 0.025 40.829 40.800 0.007 0.000 0.889 240 D HN 0.680 nan 8.370 nan 0.000 0.487 241 K N 1.215 121.622 120.400 0.012 0.000 2.262 241 K HA -0.018 4.302 4.320 0.000 0.000 0.200 241 K C 2.435 179.049 176.600 0.023 0.000 1.049 241 K CA 0.807 57.103 56.287 0.016 0.000 0.979 241 K CB -0.319 32.188 32.500 0.012 0.000 0.773 241 K HN 0.409 nan 8.250 nan 0.000 0.474 242 I N -2.433 118.151 120.570 0.022 0.000 4.035 242 I HA 0.112 4.282 4.170 0.000 0.000 0.321 242 I C 1.376 177.510 176.117 0.029 0.000 1.289 242 I CA -0.262 61.056 61.300 0.029 0.000 1.236 242 I CB 0.514 38.530 38.000 0.027 0.000 1.076 242 I HN -0.193 nan 8.210 nan 0.000 0.418 243 V N 1.694 121.621 119.914 0.022 0.000 2.626 243 V HA -0.162 3.958 4.120 0.000 0.000 0.252 243 V C 2.493 178.601 176.094 0.023 0.000 1.067 243 V CA 2.025 64.337 62.300 0.020 0.000 1.081 243 V CB -0.686 31.146 31.823 0.014 0.000 0.686 243 V HN 0.426 nan 8.190 nan 0.000 0.468 244 E N -0.065 120.149 120.200 0.025 0.000 2.299 244 E HA -0.062 4.288 4.350 0.000 0.000 0.193 244 E C 1.743 178.364 176.600 0.036 0.000 0.998 244 E CA 0.303 56.719 56.400 0.027 0.000 0.851 244 E CB -0.077 29.638 29.700 0.025 0.000 0.795 244 E HN 0.436 nan 8.360 nan 0.000 0.492 245 L N -0.566 120.682 121.223 0.042 0.000 2.313 245 L HA 0.026 4.366 4.340 0.000 0.000 0.214 245 L C 1.661 178.561 176.870 0.049 0.000 1.119 245 L CA 1.045 55.918 54.840 0.055 0.000 0.809 245 L CB -0.040 42.057 42.059 0.064 0.000 0.933 245 L HN 0.024 nan 8.230 nan 0.000 0.449 246 V N -0.566 119.373 119.914 0.041 0.000 2.446 246 V HA -0.153 3.967 4.120 0.000 0.000 0.244 246 V C 2.398 178.511 176.094 0.033 0.000 1.039 246 V CA 1.469 63.793 62.300 0.039 0.000 1.045 246 V CB -0.507 31.337 31.823 0.035 0.000 0.681 246 V HN 0.392 nan 8.190 nan 0.000 0.459 247 K N -0.048 120.369 120.400 0.028 0.000 2.288 247 K HA -0.172 4.148 4.320 0.000 0.000 0.201 247 K C 2.078 178.692 176.600 0.023 0.000 1.048 247 K CA 1.204 57.504 56.287 0.023 0.000 0.956 247 K CB 0.042 32.553 32.500 0.019 0.000 0.746 247 K HN 0.370 nan 8.250 nan 0.000 0.461 248 E N 1.364 121.581 120.200 0.029 0.000 2.051 248 E HA -0.039 4.311 4.350 0.000 0.000 0.189 248 E C 1.824 178.437 176.600 0.023 0.000 0.979 248 E CA 1.243 57.661 56.400 0.029 0.000 0.803 248 E CB -0.137 29.588 29.700 0.042 0.000 0.761 248 E HN 0.192 nan 8.360 nan 0.000 0.451 249 A N 0.136 122.972 122.820 0.026 0.000 1.883 249 A HA -0.188 4.132 4.320 0.000 0.000 0.217 249 A C 2.439 180.032 177.584 0.015 0.000 1.186 249 A CA 2.147 54.196 52.037 0.019 0.000 0.624 249 A CB -0.862 18.157 19.000 0.031 0.000 0.822 249 A HN 0.306 nan 8.150 nan 0.000 0.444 250 S N -1.004 114.708 115.700 0.020 0.000 2.368 250 S HA -0.137 4.333 4.470 0.000 0.000 0.224 250 S C 2.094 176.699 174.600 0.007 0.000 1.029 250 S CA 1.300 59.510 58.200 0.016 0.000 0.988 250 S CB -0.309 62.904 63.200 0.022 0.000 0.838 250 S HN 0.660 nan 8.310 nan 0.000 0.462 251 R N 0.933 121.438 120.500 0.008 0.000 2.057 251 R HA 0.023 4.363 4.340 0.000 0.000 0.229 251 R C 1.699 177.998 176.300 -0.001 0.000 1.136 251 R CA 1.699 57.801 56.100 0.003 0.000 0.952 251 R CB -0.183 30.122 30.300 0.007 0.000 0.848 251 R HN 0.292 nan 8.270 nan 0.000 0.430 252 S N 0.071 115.772 115.700 0.002 0.000 2.505 252 S HA 0.172 4.642 4.470 0.000 0.000 0.216 252 S C 0.725 175.319 174.600 -0.010 0.000 1.018 252 S CA -0.249 57.950 58.200 -0.002 0.000 0.911 252 S CB 0.469 63.672 63.200 0.005 0.000 0.818 252 S HN 0.371 nan 8.310 nan 0.000 0.497 253 N N 1.378 120.071 118.700 -0.012 0.000 2.205 253 N HA 0.222 4.962 4.740 0.000 0.000 0.201 253 N C -0.531 174.970 175.510 -0.015 0.000 1.128 253 N CA 0.141 53.179 53.050 -0.021 0.000 0.867 253 N CB 0.755 39.223 38.487 -0.032 0.000 0.996 253 N HN 0.126 nan 8.380 nan 0.000 0.503 254 S N -0.532 115.161 115.700 -0.012 0.000 2.501 254 S HA 0.314 4.784 4.470 0.000 0.000 0.301 254 S C 1.082 175.668 174.600 -0.024 0.000 1.096 254 S CA -0.537 57.656 58.200 -0.013 0.000 1.063 254 S CB 2.446 65.642 63.200 -0.006 0.000 1.042 254 S HN 0.046 nan 8.310 nan 0.000 0.494 255 T N 1.754 116.291 114.554 -0.028 0.000 2.937 255 T HA 0.126 4.476 4.350 0.000 0.000 0.260 255 T C 0.509 175.177 174.700 -0.054 0.000 1.051 255 T CA 0.680 62.752 62.100 -0.046 0.000 1.141 255 T CB 0.112 68.953 68.868 -0.046 0.000 0.879 255 T HN 0.490 nan 8.240 nan 0.000 0.459 256 S N -0.125 115.556 115.700 -0.033 0.000 2.595 256 S HA 0.715 5.185 4.470 0.000 0.000 0.281 256 S C -1.457 173.134 174.600 -0.015 0.000 1.117 256 S CA -0.766 57.416 58.200 -0.029 0.000 0.873 256 S CB 2.247 65.447 63.200 -0.001 0.000 1.108 256 S HN 0.212 nan 8.310 nan 0.000 0.477 257 L N 2.109 123.322 121.223 -0.016 0.000 2.408 257 L HA 0.735 5.075 4.340 0.000 0.000 0.268 257 L C -1.696 175.179 176.870 0.009 0.000 0.986 257 L CA -0.708 54.133 54.840 0.000 0.000 0.820 257 L CB 1.801 43.860 42.059 -0.001 0.000 1.303 257 L HN 0.462 nan 8.230 nan 0.000 0.411 258 V N 5.555 125.493 119.914 0.039 0.000 2.409 258 V HA 0.446 4.566 4.120 0.000 0.000 0.290 258 V C -0.217 176.005 176.094 0.214 0.000 1.017 258 V CA -0.446 61.904 62.300 0.084 0.000 0.841 258 V CB 1.628 33.455 31.823 0.006 0.000 1.003 258 V HN 0.585 nan 8.190 nan 0.000 0.426 259 I N 2.292 123.004 120.570 0.237 0.000 2.569 259 I HA 0.836 5.006 4.170 0.000 0.000 0.296 259 I C 0.393 176.585 176.117 0.126 0.000 1.028 259 I CA -0.507 60.921 61.300 0.214 0.000 1.082 259 I CB 2.446 40.487 38.000 0.068 0.000 1.264 259 I HN 0.559 nan 8.210 nan 0.000 0.429 260 S N 3.184 118.768 115.700 -0.195 0.000 2.593 260 S HA 0.541 5.011 4.470 0.000 0.000 0.269 260 S C 0.321 174.690 174.600 -0.385 0.000 1.334 260 S CA 0.032 57.774 58.200 -0.763 0.000 1.015 260 S CB 1.126 63.708 63.200 -1.031 0.000 0.912 260 S HN 0.917 nan 8.310 nan 0.000 0.541 261 T N -1.945 112.371 114.554 -0.397 0.000 2.804 261 T HA 0.467 4.817 4.350 0.000 0.000 0.272 261 T C 0.078 174.661 174.700 -0.196 0.000 0.986 261 T CA -0.270 61.700 62.100 -0.217 0.000 0.999 261 T CB 0.681 69.458 68.868 -0.153 0.000 1.307 261 T HN 0.581 nan 8.240 nan 0.000 0.586 262 D N -0.459 119.867 120.400 -0.124 0.000 2.349 262 D HA 0.110 4.750 4.640 0.000 0.000 0.224 262 D C 0.383 176.631 176.300 -0.086 0.000 1.029 262 D CA -0.059 53.883 54.000 -0.096 0.000 0.879 262 D CB -0.479 40.283 40.800 -0.064 0.000 0.906 262 D HN 0.306 nan 8.370 nan 0.000 0.528 263 V N 1.701 121.556 119.914 -0.098 0.000 2.394 263 V HA 0.104 4.224 4.120 0.000 0.000 0.282 263 V C 0.055 176.092 176.094 -0.094 0.000 1.031 263 V CA -1.001 61.257 62.300 -0.070 0.000 0.881 263 V CB 1.478 33.274 31.823 -0.045 0.000 0.982 263 V HN 0.018 nan 8.190 nan 0.000 0.451 264 D N 3.994 124.360 120.400 -0.056 0.000 2.487 264 D HA 0.256 4.896 4.640 0.000 0.000 0.243 264 D C 1.263 177.551 176.300 -0.021 0.000 1.154 264 D CA 1.687 55.662 54.000 -0.041 0.000 0.876 264 D CB 1.225 42.031 40.800 0.011 0.000 1.161 264 D HN 0.993 nan 8.370 nan 0.000 0.478 265 G N 2.724 111.505 108.800 -0.032 0.000 2.205 265 G HA2 -0.308 3.652 3.960 0.000 0.000 0.261 265 G HA3 -0.308 3.652 3.960 0.000 0.000 0.261 265 G C 0.376 175.313 174.900 0.061 0.000 0.980 265 G CA 0.444 45.572 45.100 0.047 0.000 0.632 265 G HN 0.595 nan 8.290 nan 0.000 0.533 266 E N -0.322 119.822 120.200 -0.094 0.000 2.216 266 E HA 0.558 4.908 4.350 0.000 0.000 0.279 266 E C -0.617 175.849 176.600 -0.223 0.000 0.997 266 E CA -1.051 55.325 56.400 -0.040 0.000 0.817 266 E CB 0.657 30.333 29.700 -0.040 0.000 1.096 266 E HN 0.290 nan 8.360 nan 0.000 0.393 267 W N 1.858 123.138 121.300 -0.034 0.000 2.950 267 W HA 0.348 5.008 4.660 0.000 0.000 0.340 267 W C -0.532 175.946 176.519 -0.069 0.000 1.139 267 W CA -0.644 56.674 57.345 -0.046 0.000 1.188 267 W CB 1.588 31.017 29.460 -0.051 0.000 1.426 267 W HN 0.409 nan 8.180 nan 0.000 0.531 268 Q N 1.198 121.088 119.800 0.150 0.000 2.316 268 Q HA 0.647 4.987 4.340 0.000 0.000 0.264 268 Q C -1.401 174.576 176.000 -0.039 0.000 0.987 268 Q CA -0.597 55.212 55.803 0.009 0.000 0.852 268 Q CB 1.950 30.682 28.738 -0.011 0.000 1.287 268 Q HN 0.381 nan 8.270 nan 0.000 0.448 269 V N 5.142 124.920 119.914 -0.225 0.000 2.370 269 V HA 0.392 4.512 4.120 0.000 0.000 0.283 269 V C -0.704 175.254 176.094 -0.226 0.000 1.023 269 V CA -0.755 61.380 62.300 -0.275 0.000 0.857 269 V CB 1.330 32.796 31.823 -0.596 0.000 0.985 269 V HN 0.646 nan 8.190 nan 0.000 0.443 270 L N 4.729 125.883 121.223 -0.115 0.000 2.325 270 L HA 0.635 4.975 4.340 0.000 0.000 0.281 270 L C 0.103 176.920 176.870 -0.087 0.000 1.004 270 L CA 0.089 54.876 54.840 -0.089 0.000 0.823 270 L CB 1.511 43.536 42.059 -0.056 0.000 1.236 270 L HN 0.799 nan 8.230 nan 0.000 0.415 271 T N 2.868 117.355 114.554 -0.111 0.000 2.848 271 T HA 0.542 4.892 4.350 0.000 0.000 0.285 271 T C -0.158 174.411 174.700 -0.218 0.000 0.995 271 T CA -0.786 61.226 62.100 -0.148 0.000 0.970 271 T CB 1.362 70.139 68.868 -0.151 0.000 0.976 271 T HN 0.574 nan 8.240 nan 0.000 0.441 272 R N 3.302 123.678 120.500 -0.206 0.000 2.248 272 R HA 0.286 4.626 4.340 0.000 0.000 0.328 272 R C 1.584 177.659 176.300 -0.375 0.000 1.067 272 R CA -0.047 55.919 56.100 -0.223 0.000 0.924 272 R CB 0.624 30.839 30.300 -0.142 0.000 1.013 272 R HN 0.907 nan 8.270 nan 0.000 0.454 273 T N -0.771 113.487 114.554 -0.495 0.000 3.113 273 T HA 0.196 4.546 4.350 0.000 0.000 0.256 273 T C 0.904 175.357 174.700 -0.411 0.000 1.131 273 T CA 0.303 61.930 62.100 -0.789 0.000 1.074 273 T CB 0.327 68.656 68.868 -0.899 0.000 0.944 273 T HN 0.705 nan 8.240 nan 0.000 0.516 274 G N 0.386 109.046 108.800 -0.234 0.000 2.336 274 G HA2 0.248 4.208 3.960 0.000 0.000 0.300 274 G HA3 0.248 4.208 3.960 0.000 0.000 0.300 274 G C -1.684 173.173 174.900 -0.070 0.000 1.375 274 G CA -0.983 44.040 45.100 -0.127 0.000 0.885 274 G HN 0.290 nan 8.290 nan 0.000 0.599 275 E N 0.139 120.316 120.200 -0.038 0.000 2.498 275 E HA 0.371 4.721 4.350 0.000 0.000 0.252 275 E C 1.487 178.093 176.600 0.009 0.000 1.025 275 E CA 1.325 57.721 56.400 -0.006 0.000 0.938 275 E CB -0.262 29.445 29.700 0.011 0.000 0.947 275 E HN 2.191 nan 8.360 nan 0.000 0.478 276 G N 3.596 112.407 108.800 0.019 0.000 2.189 276 G HA2 -0.280 3.680 3.960 0.000 0.000 0.267 276 G HA3 -0.280 3.680 3.960 0.000 0.000 0.267 276 G C 0.018 174.936 174.900 0.031 0.000 0.975 276 G CA 0.437 45.560 45.100 0.039 0.000 0.644 276 G HN 0.425 nan 8.290 nan 0.000 0.537 277 L N 0.106 121.334 121.223 0.010 0.000 2.469 277 L HA 0.517 4.857 4.340 0.000 0.000 0.253 277 L C 1.189 178.058 176.870 -0.003 0.000 1.143 277 L CA -0.498 54.355 54.840 0.023 0.000 0.804 277 L CB 0.285 42.352 42.059 0.013 0.000 1.214 277 L HN 0.341 nan 8.230 nan 0.000 0.476 278 Q N 0.358 120.167 119.800 0.015 0.000 2.373 278 Q HA 0.226 4.566 4.340 0.000 0.000 0.255 278 Q C -0.263 175.700 176.000 -0.062 0.000 0.980 278 Q CA -0.088 55.713 55.803 -0.004 0.000 0.882 278 Q CB 0.711 29.470 28.738 0.034 0.000 1.249 278 Q HN 0.280 nan 8.270 nan 0.000 0.438 279 R N 2.969 123.435 120.500 -0.056 0.000 2.221 279 R HA 0.320 4.660 4.340 0.000 0.000 0.327 279 R C -0.955 175.305 176.300 -0.066 0.000 1.033 279 R CA -0.215 55.834 56.100 -0.085 0.000 0.887 279 R CB 0.311 30.574 30.300 -0.062 0.000 1.057 279 R HN 0.550 nan 8.270 nan 0.000 0.455 280 L N 2.238 123.404 121.223 -0.094 0.000 2.387 280 L HA 0.538 4.878 4.340 0.000 0.000 0.266 280 L C 0.320 177.170 176.870 -0.034 0.000 1.059 280 L CA -0.732 54.084 54.840 -0.040 0.000 0.801 280 L CB 1.921 43.966 42.059 -0.023 0.000 1.223 280 L HN 0.624 nan 8.230 nan 0.000 0.456 281 T N 0.332 114.888 114.554 0.002 0.000 2.956 281 T HA 0.522 4.872 4.350 0.000 0.000 0.312 281 T C -1.323 173.393 174.700 0.026 0.000 1.151 281 T CA -0.503 61.580 62.100 -0.028 0.000 1.024 281 T CB 0.921 69.770 68.868 -0.033 0.000 1.140 281 T HN 0.866 nan 8.240 nan 0.000 0.473 282 H N 0.623 119.621 119.070 -0.121 0.000 2.990 282 H HA 0.632 5.188 4.556 0.000 0.000 0.336 282 H C -1.508 173.759 175.328 -0.101 0.000 1.306 282 H CA -0.737 55.213 56.048 -0.163 0.000 1.118 282 H CB 1.343 30.814 29.762 -0.485 0.000 1.856 282 H HN 0.535 nan 8.280 nan 0.000 0.538 283 T N 1.683 116.270 114.554 0.055 0.000 2.918 283 T HA 0.480 4.830 4.350 0.000 0.000 0.286 283 T C -0.556 174.241 174.700 0.161 0.000 1.026 283 T CA -0.656 61.477 62.100 0.055 0.000 1.031 283 T CB 1.278 70.192 68.868 0.076 0.000 1.046 283 T HN 0.251 nan 8.240 nan 0.000 0.479 284 L N 2.815 124.131 121.223 0.156 0.000 2.386 284 L HA 0.508 4.848 4.340 0.000 0.000 0.271 284 L C -0.557 176.421 176.870 0.179 0.000 0.993 284 L CA -0.589 54.370 54.840 0.198 0.000 0.819 284 L CB 2.054 44.225 42.059 0.187 0.000 1.294 284 L HN 0.488 nan 8.230 nan 0.000 0.414 285 Q N 1.776 121.655 119.800 0.132 0.000 2.309 285 Q HA 0.802 5.142 4.340 0.000 0.000 0.264 285 Q C -0.345 175.550 176.000 -0.175 0.000 1.008 285 Q CA -0.495 55.353 55.803 0.075 0.000 0.853 285 Q CB 2.350 31.195 28.738 0.178 0.000 1.314 285 Q HN 0.754 nan 8.270 nan 0.000 0.448 286 T N -2.119 112.301 114.554 -0.223 0.000 2.864 286 T HA 0.867 5.217 4.350 0.000 0.000 0.299 286 T C -0.571 173.932 174.700 -0.327 0.000 1.166 286 T CA -0.736 61.104 62.100 -0.433 0.000 1.007 286 T CB 1.763 70.513 68.868 -0.198 0.000 1.219 286 T HN 0.593 nan 8.240 nan 0.000 0.506 287 S N 0.076 115.592 115.700 -0.306 0.000 2.550 287 S HA 0.643 5.113 4.470 0.000 0.000 0.270 287 S C -1.837 172.687 174.600 -0.127 0.000 1.145 287 S CA -1.023 57.130 58.200 -0.078 0.000 0.852 287 S CB 0.743 64.059 63.200 0.193 0.000 1.119 287 S HN 0.723 nan 8.310 nan 0.000 0.465 288 Y N 0.914 121.258 120.300 0.073 0.000 2.310 288 Y HA 0.679 5.229 4.550 0.000 0.000 0.326 288 Y C 1.274 177.204 175.900 0.051 0.000 1.151 288 Y CA 0.725 58.859 58.100 0.057 0.000 1.195 288 Y CB 1.483 39.973 38.460 0.050 0.000 1.210 288 Y HN 1.098 nan 8.280 nan 0.000 0.483 289 G N 0.899 109.830 108.800 0.219 0.000 3.019 289 G HA2 0.252 4.212 3.960 0.000 0.000 0.152 289 G HA3 0.252 4.212 3.960 0.000 0.000 0.152 289 G C -0.982 173.963 174.900 0.075 0.000 1.320 289 G CA -0.641 44.531 45.100 0.119 0.000 1.013 289 G HN 0.543 nan 8.290 nan 0.000 0.593 290 E N -0.462 119.739 120.200 0.001 0.000 2.313 290 E HA 0.266 4.616 4.350 0.000 0.000 0.272 290 E C -0.245 176.308 176.600 -0.078 0.000 1.038 290 E CA -0.477 55.837 56.400 -0.143 0.000 0.863 290 E CB 0.194 29.725 29.700 -0.283 0.000 1.060 290 E HN 0.546 nan 8.360 nan 0.000 0.402 291 H N 2.084 121.171 119.070 0.029 0.000 2.820 291 H HA -0.167 4.389 4.556 0.000 0.000 0.295 291 H C 0.063 175.409 175.328 0.030 0.000 1.187 291 H CA 0.876 56.934 56.048 0.016 0.000 1.144 291 H CB -2.059 27.711 29.762 0.014 0.000 1.354 291 H HN 0.582 nan 8.280 nan 0.000 0.395 292 S N -2.783 112.985 115.700 0.113 0.000 3.476 292 S HA -0.177 4.293 4.470 0.000 0.000 0.309 292 S C 0.760 175.548 174.600 0.314 0.000 1.222 292 S CA 0.684 58.968 58.200 0.140 0.000 0.922 292 S CB -1.266 61.947 63.200 0.023 0.000 1.023 292 S HN 0.379 nan 8.310 nan 0.000 0.591 293 V N 2.617 122.673 119.914 0.238 0.000 2.470 293 V HA 0.236 4.356 4.120 0.000 0.000 0.276 293 V C 0.614 176.808 176.094 0.166 0.000 1.040 293 V CA -0.075 62.329 62.300 0.173 0.000 1.008 293 V CB 1.150 33.044 31.823 0.119 0.000 0.990 293 V HN 0.471 nan 8.190 nan 0.000 0.477 294 L N 5.471 126.733 121.223 0.064 0.000 2.334 294 L HA 0.576 4.916 4.340 0.000 0.000 0.277 294 L C 0.078 176.887 176.870 -0.101 0.000 1.075 294 L CA 0.363 55.122 54.840 -0.135 0.000 0.804 294 L CB 1.859 43.760 42.059 -0.264 0.000 1.174 294 L HN 0.680 nan 8.230 nan 0.000 0.438 295 T N 5.538 120.019 114.554 -0.120 0.000 2.824 295 T HA 0.528 4.878 4.350 0.000 0.000 0.282 295 T C -0.031 174.594 174.700 -0.124 0.000 0.993 295 T CA -0.314 61.758 62.100 -0.047 0.000 0.967 295 T CB 1.494 70.406 68.868 0.073 0.000 0.960 295 T HN 0.383 nan 8.240 nan 0.000 0.441 296 I N 4.381 124.933 120.570 -0.030 0.000 2.304 296 I HA 0.249 4.419 4.170 0.000 0.000 0.291 296 I C 0.355 176.572 176.117 0.166 0.000 1.018 296 I CA -0.913 60.387 61.300 -0.000 0.000 1.260 296 I CB 0.512 38.583 38.000 0.119 0.000 1.390 296 I HN 0.541 nan 8.210 nan 0.000 0.475 297 H N 3.937 123.081 119.070 0.122 0.000 2.771 297 H HA 0.260 4.816 4.556 0.000 0.000 0.364 297 H C 0.275 175.635 175.328 0.054 0.000 1.133 297 H CA -0.398 55.700 56.048 0.082 0.000 1.423 297 H CB 0.732 30.531 29.762 0.062 0.000 1.425 297 H HN 0.545 nan 8.280 nan 0.000 0.606 298 T N -1.276 113.344 114.554 0.110 0.000 2.881 298 T HA 0.413 4.763 4.350 0.000 0.000 0.291 298 T C 0.317 174.999 174.700 -0.031 0.000 0.990 298 T CA -0.855 61.214 62.100 -0.052 0.000 0.976 298 T CB 0.986 69.693 68.868 -0.268 0.000 0.970 298 T HN 0.653 nan 8.240 nan 0.000 0.438 307 A N 1.538 124.379 122.820 0.035 0.000 2.351 307 A HA 0.670 4.990 4.320 0.000 0.000 0.257 307 A C -0.006 177.585 177.584 0.011 0.000 1.087 307 A CA 0.256 52.305 52.037 0.020 0.000 0.798 307 A CB 0.585 19.599 19.000 0.023 0.000 1.033 307 A HN 1.026 nan 8.150 nan 0.000 0.488 308 S N 1.390 117.090 115.700 0.000 0.000 2.707 308 S HA 0.620 5.090 4.470 0.000 0.000 0.303 308 S C 0.250 174.847 174.600 -0.004 0.000 1.132 308 S CA -0.089 58.110 58.200 -0.003 0.000 1.046 308 S CB 0.859 64.053 63.200 -0.010 0.000 1.004 308 S HN 1.603 nan 8.310 nan 0.000 0.483 309 G N 1.841 110.641 108.800 -0.000 0.000 2.720 309 G HA2 0.135 4.095 3.960 0.000 0.000 0.237 309 G HA3 0.135 4.095 3.960 0.000 0.000 0.237 309 G C 0.578 175.476 174.900 -0.003 0.000 1.239 309 G CA -0.492 44.608 45.100 0.000 0.000 0.847 309 G HN 0.877 nan 8.290 nan 0.000 0.593 310 K N 0.438 120.837 120.400 -0.002 0.000 2.283 310 K HA -0.032 4.288 4.320 0.000 0.000 0.202 310 K C 2.584 179.183 176.600 -0.001 0.000 1.048 310 K CA 1.254 57.539 56.287 -0.002 0.000 0.948 310 K CB -0.163 32.337 32.500 0.000 0.000 0.742 310 K HN 0.482 nan 8.250 nan 0.000 0.458 311 A N 1.129 123.949 122.820 -0.000 0.000 1.872 311 A HA -0.074 4.246 4.320 0.000 0.000 0.214 311 A C 1.945 179.528 177.584 -0.002 0.000 1.187 311 A CA 1.076 53.113 52.037 -0.000 0.000 0.614 311 A CB -0.420 18.581 19.000 0.001 0.000 0.826 311 A HN 0.288 nan 8.150 nan 0.000 0.442 312 I N -0.549 120.020 120.570 -0.002 0.000 2.454 312 I HA -0.237 3.933 4.170 0.000 0.000 0.254 312 I C 2.686 178.799 176.117 -0.006 0.000 1.156 312 I CA 1.105 62.403 61.300 -0.004 0.000 1.433 312 I CB -0.339 37.659 38.000 -0.004 0.000 1.082 312 I HN 0.366 nan 8.210 nan 0.000 0.432 313 Q N 0.950 120.745 119.800 -0.007 0.000 2.050 313 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 313 Q C 2.184 178.180 176.000 -0.006 0.000 0.980 313 Q CA 2.101 57.899 55.803 -0.009 0.000 0.840 313 Q CB -0.244 28.488 28.738 -0.010 0.000 0.898 313 Q HN 0.416 nan 8.270 nan 0.000 0.424 314 T N 0.413 114.965 114.554 -0.003 0.000 2.995 314 T HA -0.020 4.330 4.350 0.000 0.000 0.269 314 T C 1.855 176.554 174.700 -0.003 0.000 1.091 314 T CA 0.769 62.868 62.100 -0.001 0.000 1.128 314 T CB 0.050 68.919 68.868 0.001 0.000 0.891 314 T HN 0.051 nan 8.240 nan 0.000 0.492 315 V N 0.941 120.852 119.914 -0.004 0.000 2.626 315 V HA -0.069 4.051 4.120 0.000 0.000 0.252 315 V C 2.192 178.281 176.094 -0.009 0.000 1.067 315 V CA 1.072 63.368 62.300 -0.006 0.000 1.081 315 V CB -0.440 31.379 31.823 -0.006 0.000 0.686 315 V HN 0.382 nan 8.190 nan 0.000 0.468 316 I N -0.675 119.889 120.570 -0.009 0.000 2.500 316 I HA -0.062 4.108 4.170 0.000 0.000 0.252 316 I C 2.343 178.455 176.117 -0.007 0.000 1.142 316 I CA 1.228 62.522 61.300 -0.011 0.000 1.451 316 I CB -0.374 37.620 38.000 -0.011 0.000 1.093 316 I HN 0.101 nan 8.210 nan 0.000 0.430 317 K N 0.881 121.279 120.400 -0.003 0.000 2.057 317 K HA -0.102 4.218 4.320 0.000 0.000 0.206 317 K C 1.546 178.146 176.600 -0.000 0.000 1.050 317 K CA 1.400 57.688 56.287 0.001 0.000 0.935 317 K CB -0.886 31.615 32.500 0.003 0.000 0.715 317 K HN 0.491 nan 8.250 nan 0.000 0.439 318 N N 0.953 119.652 118.700 -0.002 0.000 2.609 318 N HA -0.121 4.619 4.740 0.000 0.000 0.190 318 N C 0.749 176.254 175.510 -0.007 0.000 1.157 318 N CA 0.974 54.022 53.050 -0.003 0.000 0.918 318 N CB -0.225 38.260 38.487 -0.004 0.000 0.978 318 N HN 0.094 nan 8.380 nan 0.000 0.448 319 D N 0.864 121.258 120.400 -0.010 0.000 2.144 319 D HA -0.101 4.539 4.640 0.000 0.000 0.200 319 D C 1.484 177.776 176.300 -0.013 0.000 0.978 319 D CA 1.019 55.008 54.000 -0.018 0.000 0.833 319 D CB -0.058 40.727 40.800 -0.025 0.000 0.961 319 D HN 0.491 nan 8.370 nan 0.000 0.470 320 E N 0.119 120.316 120.200 -0.005 0.000 2.152 320 E HA -0.024 4.326 4.350 0.000 0.000 0.192 320 E C 1.115 177.717 176.600 0.002 0.000 0.983 320 E CA -0.064 56.337 56.400 0.002 0.000 0.818 320 E CB 0.275 29.982 29.700 0.011 0.000 0.758 320 E HN 0.273 nan 8.360 nan 0.000 0.467 321 L N 0.000 121.224 121.223 0.001 0.000 2.949 321 L HA 0.000 4.340 4.340 0.000 0.000 0.249 321 L CA 0.000 54.841 54.840 0.002 0.000 0.813 321 L CB 0.000 42.060 42.059 0.001 0.000 0.961 321 L HN 0.000 nan 8.230 nan 0.000 0.502