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 1w44_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 0.000 176.182 176.300 -0.197 0.000 1.140 1 M CA 0.000 55.230 55.300 -0.116 0.000 0.988 1 M CB 0.000 32.494 32.600 -0.177 0.000 1.302 2 I N -0.781 119.634 120.570 -0.260 0.000 2.566 2 I HA 0.677 4.847 4.170 0.000 0.000 0.303 2 I C -1.085 174.746 176.117 -0.475 0.000 0.983 2 I CA -0.457 60.715 61.300 -0.213 0.000 1.235 2 I CB 1.459 39.397 38.000 -0.104 0.000 1.386 2 I HN 0.557 nan 8.210 nan 0.000 0.494 3 H N 5.093 124.103 119.070 -0.101 0.000 2.717 3 H HA 0.562 5.118 4.556 0.001 0.000 0.366 3 H C -1.043 173.994 175.328 -0.484 0.000 1.132 3 H CA -0.617 55.264 56.048 -0.278 0.000 1.180 3 H CB 2.497 32.093 29.762 -0.277 0.000 1.678 3 H HN 0.507 nan 8.280 nan 0.000 0.537 4 L N 2.891 123.864 121.223 -0.416 0.000 2.325 4 L HA 0.439 4.779 4.340 0.000 0.000 0.278 4 L C -1.007 175.558 176.870 -0.509 0.000 1.023 4 L CA -0.753 53.876 54.840 -0.352 0.000 0.811 4 L CB 0.756 42.726 42.059 -0.148 0.000 1.249 4 L HN 0.441 nan 8.230 nan 0.000 0.431 5 Y N -0.175 120.182 120.300 0.095 0.000 2.581 5 Y HA 0.485 5.036 4.550 0.001 0.000 0.345 5 Y C -0.542 175.402 175.900 0.073 0.000 1.036 5 Y CA -1.401 56.765 58.100 0.111 0.000 1.042 5 Y CB 1.799 40.368 38.460 0.181 0.000 1.289 5 Y HN 0.639 nan 8.280 nan 0.000 0.471 6 D N -0.549 120.009 120.400 0.264 0.000 2.585 6 D HA 0.600 5.240 4.640 0.000 0.000 0.254 6 D C 0.723 177.130 176.300 0.179 0.000 1.067 6 D CA -0.536 53.558 54.000 0.156 0.000 1.090 6 D CB 0.821 41.682 40.800 0.102 0.000 1.408 6 D HN 0.575 nan 8.370 nan 0.000 0.554 7 A N 0.008 122.898 122.820 0.117 0.000 1.917 7 A HA -0.260 4.060 4.320 0.000 0.000 0.219 7 A C 1.814 179.488 177.584 0.149 0.000 1.182 7 A CA 1.900 54.014 52.037 0.128 0.000 0.633 7 A CB -0.823 18.222 19.000 0.074 0.000 0.819 7 A HN 0.565 nan 8.150 nan 0.000 0.448 8 K N 0.034 120.502 120.400 0.114 0.000 2.001 8 K HA -0.116 4.204 4.320 0.000 0.000 0.208 8 K C 2.475 179.137 176.600 0.102 0.000 1.048 8 K CA 1.690 58.030 56.287 0.088 0.000 0.932 8 K CB -0.264 32.276 32.500 0.067 0.000 0.715 8 K HN 0.664 nan 8.250 nan 0.000 0.437 9 S N 0.715 116.508 115.700 0.155 0.000 2.402 9 S HA -0.151 4.320 4.470 0.000 0.000 0.229 9 S C 1.917 176.621 174.600 0.174 0.000 1.021 9 S CA 0.713 59.028 58.200 0.191 0.000 0.974 9 S CB -0.516 62.851 63.200 0.278 0.000 0.800 9 S HN 0.295 nan 8.310 nan 0.000 0.484 10 F N 3.043 123.005 119.950 0.020 0.000 2.146 10 F HA 0.172 4.700 4.527 0.000 0.000 0.298 10 F C 2.503 178.217 175.800 -0.144 0.000 1.096 10 F CA 0.698 58.580 58.000 -0.198 0.000 1.275 10 F CB -0.883 38.015 39.000 -0.170 0.000 1.008 10 F HN 0.276 nan 8.300 nan 0.000 0.480 11 A N 0.214 122.981 122.820 -0.089 0.000 1.933 11 A HA -0.186 4.135 4.320 0.000 0.000 0.218 11 A C 2.256 179.716 177.584 -0.206 0.000 1.175 11 A CA 1.726 53.658 52.037 -0.175 0.000 0.628 11 A CB -0.653 18.328 19.000 -0.031 0.000 0.814 11 A HN 0.446 nan 8.150 nan 0.000 0.444 12 K N -0.881 119.445 120.400 -0.124 0.000 2.097 12 K HA -0.095 4.225 4.320 0.000 0.000 0.206 12 K C 1.927 178.439 176.600 -0.147 0.000 1.049 12 K CA 1.332 57.561 56.287 -0.096 0.000 0.933 12 K CB -0.339 32.144 32.500 -0.028 0.000 0.717 12 K HN 0.442 nan 8.250 nan 0.000 0.442 13 L N 1.277 122.363 121.223 -0.227 0.000 2.017 13 L HA -0.150 4.190 4.340 0.000 0.000 0.208 13 L C 2.105 178.777 176.870 -0.330 0.000 1.073 13 L CA 1.643 56.317 54.840 -0.277 0.000 0.745 13 L CB -0.196 41.616 42.059 -0.411 0.000 0.894 13 L HN 0.001 nan 8.230 nan 0.000 0.432 14 R N 0.050 120.250 120.500 -0.499 0.000 2.120 14 R HA -0.028 4.312 4.340 0.000 0.000 0.234 14 R C 2.210 178.412 176.300 -0.163 0.000 1.123 14 R CA 1.252 57.123 56.100 -0.381 0.000 0.975 14 R CB -1.089 28.906 30.300 -0.509 0.000 0.866 14 R HN 0.582 nan 8.270 nan 0.000 0.446 15 A N 0.942 123.667 122.820 -0.159 0.000 1.898 15 A HA -0.051 4.270 4.320 0.000 0.000 0.216 15 A C 2.349 179.934 177.584 0.001 0.000 1.181 15 A CA 1.711 53.704 52.037 -0.073 0.000 0.620 15 A CB -0.455 18.492 19.000 -0.089 0.000 0.819 15 A HN 0.333 nan 8.150 nan 0.000 0.442 16 A N -0.744 122.048 122.820 -0.047 0.000 1.930 16 A HA -0.151 4.170 4.320 0.000 0.000 0.217 16 A C 2.110 179.675 177.584 -0.032 0.000 1.175 16 A CA 1.559 53.575 52.037 -0.035 0.000 0.627 16 A CB -0.479 18.481 19.000 -0.065 0.000 0.815 16 A HN 0.641 nan 8.150 nan 0.000 0.443 17 Q N -1.972 117.798 119.800 -0.049 0.000 2.046 17 Q HA -0.172 4.168 4.340 0.000 0.000 0.200 17 Q C 1.990 178.023 176.000 0.056 0.000 0.975 17 Q CA 1.707 57.483 55.803 -0.046 0.000 0.836 17 Q CB -0.379 28.312 28.738 -0.077 0.000 0.896 17 Q HN 0.800 nan 8.270 nan 0.000 0.428 18 Y N 0.954 121.254 120.300 0.001 0.000 2.165 18 Y HA -0.307 4.243 4.550 0.000 0.000 0.286 18 Y C 2.237 178.249 175.900 0.187 0.000 1.155 18 Y CA 1.584 59.763 58.100 0.131 0.000 1.164 18 Y CB -0.261 38.231 38.460 0.053 0.000 0.978 18 Y HN 0.121 nan 8.280 nan 0.000 0.513 19 A N 0.060 123.031 122.820 0.251 0.000 1.930 19 A HA -0.073 4.247 4.320 0.000 0.000 0.217 19 A C 2.366 179.978 177.584 0.046 0.000 1.175 19 A CA 1.486 53.615 52.037 0.154 0.000 0.627 19 A CB -1.399 17.664 19.000 0.105 0.000 0.815 19 A HN 0.571 nan 8.150 nan 0.000 0.443 20 A N -1.574 121.248 122.820 0.002 0.000 2.024 20 A HA -0.039 4.282 4.320 0.000 0.000 0.220 20 A C 1.941 179.498 177.584 -0.046 0.000 1.164 20 A CA 1.735 53.737 52.037 -0.059 0.000 0.643 20 A CB -0.516 18.387 19.000 -0.163 0.000 0.806 20 A HN 0.725 nan 8.150 nan 0.000 0.451 21 F N -1.349 118.497 119.950 -0.174 0.000 2.315 21 F HA 0.126 4.653 4.527 0.000 0.000 0.284 21 F C 2.372 178.002 175.800 -0.284 0.000 1.049 21 F CA 1.159 59.001 58.000 -0.263 0.000 1.323 21 F CB -0.113 38.633 39.000 -0.425 0.000 1.113 21 F HN 0.280 nan 8.300 nan 0.000 0.544 22 H N -0.863 118.083 119.070 -0.208 0.000 2.436 22 H HA 0.014 4.570 4.556 0.000 0.000 0.294 22 H C 1.752 176.974 175.328 -0.176 0.000 1.048 22 H CA 1.974 57.875 56.048 -0.245 0.000 1.353 22 H CB -0.195 29.411 29.762 -0.260 0.000 1.414 22 H HN 0.403 nan 8.280 nan 0.000 0.536 23 T N -3.001 111.560 114.554 0.011 0.000 2.969 23 T HA 0.060 4.410 4.350 0.000 0.000 0.258 23 T C 0.435 175.126 174.700 -0.014 0.000 0.962 23 T CA -0.427 61.679 62.100 0.010 0.000 0.903 23 T CB 0.433 69.338 68.868 0.062 0.000 1.177 23 T HN -0.128 nan 8.240 nan 0.000 0.511 24 D N 2.721 123.107 120.400 -0.022 0.000 2.390 24 D HA 0.503 5.143 4.640 0.000 0.000 0.236 24 D C 0.442 176.733 176.300 -0.015 0.000 1.189 24 D CA 0.242 54.242 54.000 -0.001 0.000 0.887 24 D CB 0.678 41.491 40.800 0.021 0.000 1.198 24 D HN 0.582 nan 8.370 nan 0.000 0.444 25 A N 2.427 125.255 122.820 0.013 0.000 2.520 25 A HA 0.319 4.640 4.320 0.000 0.000 0.245 25 A C -2.129 175.465 177.584 0.018 0.000 1.072 25 A CA -0.947 51.097 52.037 0.011 0.000 0.761 25 A CB -0.236 18.780 19.000 0.026 0.000 1.004 25 A HN 0.315 nan 8.150 nan 0.000 0.499 26 P HA 0.206 nan 4.420 nan 0.000 0.262 26 P C 1.091 178.422 177.300 0.053 0.000 1.182 26 P CA 1.916 65.022 63.100 0.009 0.000 0.761 26 P CB 0.584 32.287 31.700 0.004 0.000 0.795 27 G N 2.722 111.573 108.800 0.085 0.000 2.184 27 G HA2 -0.332 3.628 3.960 0.000 0.000 0.264 27 G HA3 -0.332 3.628 3.960 0.000 0.000 0.264 27 G C 1.292 176.303 174.900 0.185 0.000 0.975 27 G CA 0.688 45.866 45.100 0.130 0.000 0.642 27 G HN 0.568 nan 8.290 nan 0.000 0.536 28 S N -1.237 114.561 115.700 0.162 0.000 2.402 28 S HA -0.091 4.380 4.470 0.000 0.000 0.229 28 S C 1.870 176.593 174.600 0.206 0.000 1.021 28 S CA 1.358 59.652 58.200 0.155 0.000 0.974 28 S CB -0.561 62.713 63.200 0.124 0.000 0.800 28 S HN 0.748 nan 8.310 nan 0.000 0.484 29 W N 1.365 122.721 121.300 0.093 0.000 2.358 29 W HA -0.157 4.503 4.660 0.000 0.000 0.303 29 W C 1.887 178.473 176.519 0.112 0.000 1.208 29 W CA 1.025 58.433 57.345 0.105 0.000 1.274 29 W CB -0.446 29.064 29.460 0.085 0.000 1.138 29 W HN 0.380 nan 8.180 nan 0.000 0.515 30 F N 2.384 122.354 119.950 0.033 0.000 2.126 30 F HA -0.278 4.249 4.527 0.001 0.000 0.299 30 F C 1.967 177.665 175.800 -0.169 0.000 1.096 30 F CA 2.471 60.422 58.000 -0.082 0.000 1.255 30 F CB -0.731 38.272 39.000 0.004 0.000 0.997 30 F HN -0.240 nan 8.300 nan 0.000 0.479 31 D N -1.224 119.143 120.400 -0.056 0.000 2.144 31 D HA -0.217 4.424 4.640 0.000 0.000 0.199 31 D C 2.250 178.381 176.300 -0.281 0.000 0.984 31 D CA 1.487 55.394 54.000 -0.156 0.000 0.834 31 D CB -0.747 40.050 40.800 -0.005 0.000 0.955 31 D HN 0.519 nan 8.370 nan 0.000 0.465 32 H N 0.634 119.465 119.070 -0.398 0.000 2.293 32 H HA -0.116 4.440 4.556 0.000 0.000 0.300 32 H C 1.885 176.846 175.328 -0.611 0.000 1.082 32 H CA 2.310 58.056 56.048 -0.502 0.000 1.308 32 H CB 0.208 29.574 29.762 -0.660 0.000 1.375 32 H HN 0.192 nan 8.280 nan 0.000 0.495 33 T N -1.682 112.246 114.554 -1.043 0.000 2.833 33 T HA -0.079 4.271 4.350 0.000 0.000 0.269 33 T C 2.296 176.545 174.700 -0.752 0.000 1.054 33 T CA 1.302 62.819 62.100 -0.972 0.000 1.135 33 T CB -0.531 67.828 68.868 -0.849 0.000 0.869 33 T HN 0.172 nan 8.240 nan 0.000 0.466 34 S N 1.315 116.572 115.700 -0.738 0.000 2.382 34 S HA 0.061 4.532 4.470 0.000 0.000 0.228 34 S C 2.364 176.714 174.600 -0.417 0.000 1.027 34 S CA 1.088 58.932 58.200 -0.592 0.000 0.991 34 S CB -0.996 61.843 63.200 -0.601 0.000 0.823 34 S HN 0.794 nan 8.310 nan 0.000 0.469 35 G N 1.057 109.608 108.800 -0.415 0.000 2.402 35 G HA2 -0.120 3.841 3.960 0.000 0.000 0.216 35 G HA3 -0.120 3.841 3.960 0.000 0.000 0.216 35 G C 1.451 176.164 174.900 -0.313 0.000 1.162 35 G CA 0.810 45.727 45.100 -0.305 0.000 0.777 35 G HN 0.413 nan 8.290 nan 0.000 0.539 36 V N 0.983 120.625 119.914 -0.453 0.000 2.287 36 V HA -0.155 3.966 4.120 0.000 0.000 0.248 36 V C 2.927 178.861 176.094 -0.266 0.000 1.053 36 V CA 1.555 63.632 62.300 -0.371 0.000 1.027 36 V CB -0.465 31.062 31.823 -0.494 0.000 0.646 36 V HN 0.334 nan 8.190 nan 0.000 0.447 37 L N 0.359 121.401 121.223 -0.302 0.000 2.046 37 L HA -0.202 4.138 4.340 0.000 0.000 0.208 37 L C 2.728 179.511 176.870 -0.145 0.000 1.077 37 L CA 2.075 56.791 54.840 -0.206 0.000 0.747 37 L CB -0.704 41.218 42.059 -0.229 0.000 0.896 37 L HN 0.562 nan 8.230 nan 0.000 0.432 38 E N -0.352 119.750 120.200 -0.163 0.000 2.274 38 E HA -0.165 4.185 4.350 0.000 0.000 0.194 38 E C 1.857 178.403 176.600 -0.090 0.000 0.996 38 E CA 1.243 57.573 56.400 -0.116 0.000 0.840 38 E CB -0.242 29.385 29.700 -0.122 0.000 0.772 38 E HN 0.477 nan 8.360 nan 0.000 0.491 39 S N 0.563 116.202 115.700 -0.101 0.000 2.593 39 S HA 0.110 4.580 4.470 0.000 0.000 0.217 39 S C 0.765 175.333 174.600 -0.054 0.000 0.966 39 S CA -0.505 57.651 58.200 -0.073 0.000 0.914 39 S CB -0.005 63.147 63.200 -0.080 0.000 0.776 39 S HN 0.053 nan 8.310 nan 0.000 0.523 40 V N 2.734 122.615 119.914 -0.055 0.000 2.686 40 V HA 0.162 4.282 4.120 0.000 0.000 0.295 40 V C 0.591 176.676 176.094 -0.015 0.000 1.055 40 V CA -0.472 61.809 62.300 -0.030 0.000 1.050 40 V CB 0.840 32.646 31.823 -0.029 0.000 0.984 40 V HN 0.519 nan 8.190 nan 0.000 0.482 41 E N 3.028 123.229 120.200 0.002 0.000 2.437 41 E HA 0.024 4.374 4.350 0.000 0.000 0.263 41 E C -0.406 176.204 176.600 0.017 0.000 1.030 41 E CA -0.231 56.176 56.400 0.013 0.000 0.934 41 E CB 0.340 30.058 29.700 0.030 0.000 0.943 41 E HN 0.598 nan 8.360 nan 0.000 0.444 42 D N 1.045 121.454 120.400 0.016 0.000 2.423 42 D HA 0.057 4.698 4.640 0.000 0.000 0.238 42 D C 1.191 177.515 176.300 0.039 0.000 1.142 42 D CA 1.090 55.100 54.000 0.017 0.000 0.884 42 D CB 1.059 41.866 40.800 0.012 0.000 1.199 42 D HN 0.761 nan 8.370 nan 0.000 0.438 43 G N 1.813 110.632 108.800 0.032 0.000 2.245 43 G HA2 -0.290 3.670 3.960 0.000 0.000 0.264 43 G HA3 -0.290 3.670 3.960 0.000 0.000 0.264 43 G C 0.547 175.472 174.900 0.042 0.000 0.985 43 G CA 0.572 45.706 45.100 0.057 0.000 0.625 43 G HN 0.574 nan 8.290 nan 0.000 0.536 44 T N 3.479 118.043 114.554 0.018 0.000 2.834 44 T HA 0.464 4.814 4.350 0.000 0.000 0.298 44 T C -2.157 172.437 174.700 -0.175 0.000 0.966 44 T CA -0.412 61.653 62.100 -0.058 0.000 1.141 44 T CB 1.550 70.421 68.868 0.005 0.000 0.905 44 T HN 0.110 nan 8.240 nan 0.000 0.535 45 P HA 0.095 nan 4.420 nan 0.000 0.267 45 P C 0.750 177.972 177.300 -0.130 0.000 1.209 45 P CA -0.200 62.712 63.100 -0.313 0.000 0.763 45 P CB 0.547 31.946 31.700 -0.501 0.000 0.816 46 V N 2.008 121.904 119.914 -0.030 0.000 3.612 46 V HA 0.409 4.529 4.120 0.000 0.000 0.268 46 V C 0.067 176.234 176.094 0.120 0.000 1.365 46 V CA 0.335 62.690 62.300 0.092 0.000 1.044 46 V CB -0.029 31.896 31.823 0.171 0.000 0.820 46 V HN 0.283 nan 8.190 nan 0.000 0.444 47 L N 1.342 122.549 121.223 -0.026 0.000 2.482 47 L HA 0.933 5.273 4.340 0.000 0.000 0.263 47 L C -0.704 176.088 176.870 -0.130 0.000 0.957 47 L CA -0.196 54.509 54.840 -0.224 0.000 0.836 47 L CB 1.793 43.563 42.059 -0.482 0.000 1.324 47 L HN 0.272 nan 8.230 nan 0.000 0.406 48 A N 5.520 128.223 122.820 -0.196 0.000 2.355 48 A HA 0.853 5.173 4.320 0.000 0.000 0.317 48 A C -1.357 176.168 177.584 -0.098 0.000 1.094 48 A CA -0.459 51.510 52.037 -0.114 0.000 0.764 48 A CB 1.193 20.107 19.000 -0.144 0.000 1.230 48 A HN 0.826 nan 8.150 nan 0.000 0.448 49 I N 1.541 122.103 120.570 -0.014 0.000 2.686 49 I HA 0.644 4.814 4.170 0.000 0.000 0.295 49 I C 0.490 176.638 176.117 0.052 0.000 1.114 49 I CA -0.608 60.680 61.300 -0.019 0.000 1.038 49 I CB 1.981 39.945 38.000 -0.061 0.000 1.238 49 I HN 0.773 nan 8.210 nan 0.000 0.420 50 G N 6.184 115.028 108.800 0.073 0.000 2.406 50 G HA2 0.468 4.428 3.960 0.000 0.000 0.251 50 G HA3 0.468 4.428 3.960 0.000 0.000 0.251 50 G C -0.150 174.897 174.900 0.244 0.000 1.271 50 G CA -0.282 44.903 45.100 0.142 0.000 0.859 50 G HN 0.621 nan 8.290 nan 0.000 0.540 51 V N 0.818 120.888 119.914 0.259 0.000 3.369 51 V HA 0.472 4.592 4.120 0.000 0.000 0.309 51 V C 1.530 177.819 176.094 0.325 0.000 1.069 51 V CA -0.291 62.224 62.300 0.358 0.000 1.042 51 V CB 1.293 33.305 31.823 0.315 0.000 1.192 51 V HN 0.844 nan 8.190 nan 0.000 0.447 52 E N 1.017 121.424 120.200 0.345 0.000 2.086 52 E HA -0.266 4.084 4.350 0.000 0.000 0.200 52 E C 2.074 178.662 176.600 -0.020 0.000 1.012 52 E CA 2.455 58.871 56.400 0.027 0.000 0.812 52 E CB -0.221 29.537 29.700 0.097 0.000 0.743 52 E HN 1.018 nan 8.360 nan 0.000 0.453 53 S N -1.558 114.154 115.700 0.021 0.000 2.442 53 S HA -0.017 4.453 4.470 0.000 0.000 0.236 53 S C 1.654 176.244 174.600 -0.016 0.000 1.007 53 S CA 1.078 59.264 58.200 -0.022 0.000 0.965 53 S CB 0.180 63.342 63.200 -0.064 0.000 0.773 53 S HN 0.600 nan 8.310 nan 0.000 0.504 54 G N 0.371 109.184 108.800 0.021 0.000 2.218 54 G HA2 -0.169 3.791 3.960 0.000 0.000 0.216 54 G HA3 -0.169 3.791 3.960 0.000 0.000 0.216 54 G C -0.226 174.699 174.900 0.041 0.000 0.994 54 G CA 0.034 45.159 45.100 0.040 0.000 0.637 54 G HN 0.525 nan 8.290 nan 0.000 0.505 55 D N 0.758 121.163 120.400 0.008 0.000 2.393 55 D HA 0.657 5.297 4.640 0.000 0.000 0.246 55 D C 0.710 177.086 176.300 0.126 0.000 1.275 55 D CA 1.060 55.064 54.000 0.007 0.000 0.979 55 D CB 1.081 41.766 40.800 -0.192 0.000 1.101 55 D HN 0.924 nan 8.370 nan 0.000 0.505 56 A N 0.072 123.007 122.820 0.191 0.000 2.435 56 A HA 0.667 4.987 4.320 0.000 0.000 0.304 56 A C -0.429 177.264 177.584 0.183 0.000 1.064 56 A CA -0.767 51.371 52.037 0.168 0.000 0.727 56 A CB 0.900 19.947 19.000 0.079 0.000 1.284 56 A HN 0.502 nan 8.150 nan 0.000 0.415 57 I N -0.634 119.973 120.570 0.061 0.000 2.607 57 I HA 0.871 5.042 4.170 0.000 0.000 0.305 57 I C -0.936 175.038 176.117 -0.239 0.000 0.995 57 I CA -1.063 60.142 61.300 -0.159 0.000 1.148 57 I CB 1.832 39.697 38.000 -0.226 0.000 1.323 57 I HN 0.242 nan 8.210 nan 0.000 0.461 58 V N 4.207 123.852 119.914 -0.448 0.000 2.604 58 V HA 0.533 4.653 4.120 0.000 0.000 0.305 58 V C -0.730 174.978 176.094 -0.643 0.000 1.043 58 V CA -0.357 61.711 62.300 -0.387 0.000 0.888 58 V CB 1.660 33.323 31.823 -0.267 0.000 0.995 58 V HN 0.571 nan 8.190 nan 0.000 0.429 59 F N 1.954 121.810 119.950 -0.157 0.000 2.561 59 F HA 0.636 5.164 4.527 0.000 0.000 0.321 59 F C 0.238 175.970 175.800 -0.114 0.000 1.065 59 F CA -0.929 56.994 58.000 -0.128 0.000 0.934 59 F CB 1.579 40.508 39.000 -0.118 0.000 1.215 59 F HN 0.684 nan 8.300 nan 0.000 0.471 60 D N -0.070 120.382 120.400 0.087 0.000 2.478 60 D HA 0.199 4.839 4.640 0.000 0.000 0.263 60 D C 0.735 177.076 176.300 0.070 0.000 1.153 60 D CA -0.755 53.264 54.000 0.031 0.000 1.038 60 D CB 0.497 41.295 40.800 -0.003 0.000 1.120 60 D HN 0.623 nan 8.370 nan 0.000 0.564 61 K N -0.509 119.912 120.400 0.036 0.000 2.360 61 K HA -0.143 4.177 4.320 0.000 0.000 0.201 61 K C 0.265 176.874 176.600 0.015 0.000 1.046 61 K CA 1.191 57.494 56.287 0.027 0.000 0.945 61 K CB -0.620 31.876 32.500 -0.008 0.000 0.750 61 K HN 0.347 nan 8.250 nan 0.000 0.464 62 N N 0.626 119.340 118.700 0.022 0.000 2.276 62 N HA 0.216 4.956 4.740 0.000 0.000 0.212 62 N C -0.539 174.991 175.510 0.033 0.000 1.127 62 N CA 0.355 53.413 53.050 0.013 0.000 0.834 62 N CB 0.981 39.474 38.487 0.009 0.000 1.014 62 N HN 0.354 nan 8.380 nan 0.000 0.491 63 A N 0.196 123.053 122.820 0.062 0.000 2.869 63 A HA -0.198 4.122 4.320 0.000 0.000 0.280 63 A C -0.216 177.503 177.584 0.224 0.000 1.458 63 A CA 0.760 52.845 52.037 0.080 0.000 0.776 63 A CB -1.354 17.621 19.000 -0.042 0.000 1.028 63 A HN 0.253 nan 8.150 nan 0.000 0.547 64 Q N -0.283 119.649 119.800 0.220 0.000 2.312 64 Q HA 0.475 4.815 4.340 0.000 0.000 0.263 64 Q C 0.361 176.400 176.000 0.065 0.000 0.995 64 Q CA -0.516 55.376 55.803 0.148 0.000 0.853 64 Q CB 1.303 30.071 28.738 0.050 0.000 1.300 64 Q HN 0.624 nan 8.270 nan 0.000 0.448 65 R N 1.491 121.928 120.500 -0.105 0.000 2.590 65 R HA 0.305 4.646 4.340 0.000 0.000 0.274 65 R C -0.012 176.120 176.300 -0.279 0.000 1.061 65 R CA 0.037 55.870 56.100 -0.444 0.000 1.081 65 R CB 0.494 30.506 30.300 -0.480 0.000 0.984 65 R HN 0.497 nan 8.270 nan 0.000 0.448 66 I N 3.768 124.144 120.570 -0.324 0.000 2.312 66 I HA 0.039 4.210 4.170 0.000 0.000 0.290 66 I C 1.341 177.334 176.117 -0.206 0.000 1.008 66 I CA -0.303 60.877 61.300 -0.201 0.000 1.226 66 I CB 1.741 39.625 38.000 -0.193 0.000 1.371 66 I HN 0.535 nan 8.210 nan 0.000 0.468 67 V N 3.039 122.867 119.914 -0.142 0.000 2.992 67 V HA 0.464 4.584 4.120 0.000 0.000 0.250 67 V C 0.747 176.799 176.094 -0.069 0.000 1.090 67 V CA 0.394 62.609 62.300 -0.141 0.000 1.101 67 V CB -0.034 31.717 31.823 -0.120 0.000 0.743 67 V HN 0.671 nan 8.190 nan 0.000 0.468 68 A N -0.591 122.220 122.820 -0.016 0.000 2.427 68 A HA 0.797 5.117 4.320 0.000 0.000 0.298 68 A C -1.644 176.015 177.584 0.125 0.000 1.036 68 A CA -0.500 51.558 52.037 0.034 0.000 0.701 68 A CB 1.614 20.622 19.000 0.012 0.000 1.250 68 A HN 0.642 nan 8.150 nan 0.000 0.412 69 Y N 1.586 121.864 120.300 -0.037 0.000 2.313 69 Y HA 0.431 4.981 4.550 0.000 0.000 0.320 69 Y C -0.451 175.438 175.900 -0.018 0.000 1.171 69 Y CA -0.388 57.694 58.100 -0.030 0.000 1.093 69 Y CB 1.368 39.806 38.460 -0.037 0.000 1.224 69 Y HN 0.716 nan 8.280 nan 0.000 0.421 70 K N 4.191 124.398 120.400 -0.321 0.000 2.326 70 K HA 0.056 4.376 4.320 0.000 0.000 0.275 70 K C -0.055 176.388 176.600 -0.263 0.000 1.018 70 K CA -0.236 55.912 56.287 -0.233 0.000 0.962 70 K CB 0.625 33.005 32.500 -0.201 0.000 0.953 70 K HN 0.756 nan 8.250 nan 0.000 0.475 71 E N 2.741 122.892 120.200 -0.081 0.000 2.892 71 E HA -0.197 4.153 4.350 0.000 0.000 0.273 71 E C -0.720 175.850 176.600 -0.049 0.000 0.921 71 E CA 1.057 57.448 56.400 -0.015 0.000 0.968 71 E CB 0.462 30.162 29.700 -0.000 0.000 0.941 71 E HN 0.197 nan 8.360 nan 0.000 0.492 72 K N 2.730 123.152 120.400 0.038 0.000 2.588 72 K HA 0.216 4.536 4.320 0.000 0.000 0.250 72 K C -1.719 174.934 176.600 0.088 0.000 0.972 72 K CA -0.556 55.758 56.287 0.044 0.000 0.821 72 K CB 1.870 34.410 32.500 0.067 0.000 1.249 72 K HN 0.439 nan 8.250 nan 0.000 0.442 73 S N 1.453 117.188 115.700 0.058 0.000 2.549 73 S HA 0.667 5.137 4.470 0.000 0.000 0.297 73 S C -0.742 173.893 174.600 0.059 0.000 1.115 73 S CA -0.652 57.584 58.200 0.061 0.000 1.059 73 S CB 1.825 65.051 63.200 0.043 0.000 1.046 73 S HN 0.318 nan 8.310 nan 0.000 0.506 74 V N 2.626 122.578 119.914 0.063 0.000 2.686 74 V HA 0.444 4.564 4.120 0.000 0.000 0.306 74 V C -0.359 175.765 176.094 0.050 0.000 1.065 74 V CA -0.887 61.447 62.300 0.057 0.000 0.894 74 V CB 2.007 33.871 31.823 0.069 0.000 1.004 74 V HN 0.797 nan 8.190 nan 0.000 0.424 75 K N 3.216 123.639 120.400 0.038 0.000 2.183 75 K HA 0.796 5.117 4.320 0.000 0.000 0.274 75 K C 0.044 176.661 176.600 0.028 0.000 1.009 75 K CA -0.192 56.113 56.287 0.029 0.000 0.888 75 K CB 1.505 34.018 32.500 0.021 0.000 1.078 75 K HN 0.893 nan 8.250 nan 0.000 0.459 76 A N 2.814 125.647 122.820 0.023 0.000 2.246 76 A HA 0.144 4.464 4.320 0.000 0.000 0.291 76 A C 0.981 178.568 177.584 0.005 0.000 1.103 76 A CA -0.314 51.734 52.037 0.019 0.000 0.844 76 A CB 0.640 19.648 19.000 0.013 0.000 1.136 76 A HN 1.054 nan 8.150 nan 0.000 0.500 77 E N -0.241 119.961 120.200 0.003 0.000 2.085 77 E HA -0.252 4.098 4.350 0.000 0.000 0.194 77 E C 0.984 177.566 176.600 -0.030 0.000 0.994 77 E CA 1.705 58.102 56.400 -0.004 0.000 0.801 77 E CB -0.068 29.638 29.700 0.010 0.000 0.743 77 E HN 0.788 nan 8.360 nan 0.000 0.453 78 D N -1.436 118.926 120.400 -0.062 0.000 2.371 78 D HA -0.036 4.604 4.640 0.000 0.000 0.221 78 D C 1.302 177.570 176.300 -0.054 0.000 0.986 78 D CA 1.084 55.032 54.000 -0.086 0.000 0.899 78 D CB 0.325 41.034 40.800 -0.152 0.000 0.902 78 D HN 0.394 nan 8.370 nan 0.000 0.530 79 G N 0.073 108.853 108.800 -0.032 0.000 2.213 79 G HA2 -0.266 3.694 3.960 0.000 0.000 0.226 79 G HA3 -0.266 3.694 3.960 0.000 0.000 0.226 79 G C 0.399 175.292 174.900 -0.012 0.000 0.992 79 G CA 0.309 45.398 45.100 -0.019 0.000 0.632 79 G HN 0.792 nan 8.290 nan 0.000 0.511 80 S N -0.371 115.318 115.700 -0.018 0.000 2.579 80 S HA 0.643 5.113 4.470 0.000 0.000 0.275 80 S C 0.097 174.703 174.600 0.010 0.000 1.345 80 S CA -0.007 58.189 58.200 -0.008 0.000 1.031 80 S CB 2.414 65.603 63.200 -0.019 0.000 0.892 80 S HN 1.085 nan 8.310 nan 0.000 0.529 81 V N 1.852 121.779 119.914 0.021 0.000 2.495 81 V HA 0.592 4.712 4.120 0.000 0.000 0.298 81 V C 0.081 176.209 176.094 0.056 0.000 1.031 81 V CA -0.675 61.647 62.300 0.036 0.000 0.871 81 V CB 1.763 33.605 31.823 0.033 0.000 0.988 81 V HN 1.006 nan 8.190 nan 0.000 0.432 82 S N 4.128 119.874 115.700 0.077 0.000 2.433 82 S HA 0.690 5.160 4.470 0.000 0.000 0.310 82 S C -0.802 173.861 174.600 0.105 0.000 1.097 82 S CA -0.459 57.811 58.200 0.116 0.000 1.103 82 S CB 1.077 64.370 63.200 0.154 0.000 0.992 82 S HN 0.496 nan 8.310 nan 0.000 0.469 83 V N 6.034 126.012 119.914 0.106 0.000 2.409 83 V HA 0.528 4.648 4.120 0.000 0.000 0.291 83 V C -0.415 175.740 176.094 0.102 0.000 1.020 83 V CA -0.695 61.661 62.300 0.095 0.000 0.848 83 V CB 1.516 33.384 31.823 0.075 0.000 0.990 83 V HN 0.713 nan 8.190 nan 0.000 0.430 84 V N 4.802 124.792 119.914 0.126 0.000 2.513 84 V HA 0.616 4.737 4.120 0.000 0.000 0.299 84 V C -0.310 175.916 176.094 0.219 0.000 1.035 84 V CA -0.398 61.977 62.300 0.125 0.000 0.889 84 V CB 1.682 33.547 31.823 0.069 0.000 0.988 84 V HN 0.941 nan 8.190 nan 0.000 0.440 85 Q N 3.104 123.005 119.800 0.168 0.000 2.281 85 Q HA 0.597 4.937 4.340 0.000 0.000 0.263 85 Q C -2.302 173.779 176.000 0.135 0.000 0.989 85 Q CA -0.346 55.571 55.803 0.190 0.000 0.852 85 Q CB 2.706 31.506 28.738 0.104 0.000 1.337 85 Q HN 0.563 nan 8.270 nan 0.000 0.418 86 V N 3.168 123.179 119.914 0.161 0.000 2.495 86 V HA 0.552 4.672 4.120 0.000 0.000 0.298 86 V C -0.699 175.436 176.094 0.069 0.000 1.031 86 V CA -0.539 61.808 62.300 0.079 0.000 0.871 86 V CB 1.846 33.685 31.823 0.026 0.000 0.988 86 V HN 0.768 nan 8.190 nan 0.000 0.432 87 E N 2.987 123.221 120.200 0.057 0.000 2.290 87 E HA 0.434 4.784 4.350 0.000 0.000 0.274 87 E C -0.494 176.145 176.600 0.065 0.000 0.889 87 E CA -0.679 55.753 56.400 0.053 0.000 0.760 87 E CB 1.217 30.953 29.700 0.060 0.000 1.206 87 E HN 0.753 nan 8.360 nan 0.000 0.419 88 N N 2.409 121.130 118.700 0.034 0.000 2.721 88 N HA -0.252 4.489 4.740 0.000 0.000 0.249 88 N C 0.509 176.000 175.510 -0.031 0.000 1.072 88 N CA 1.411 54.485 53.050 0.039 0.000 0.710 88 N CB -1.084 37.469 38.487 0.109 0.000 0.993 88 N HN 0.905 nan 8.380 nan 0.000 0.547 89 G N -2.973 105.726 108.800 -0.168 0.000 2.179 89 G HA2 -0.322 3.638 3.960 0.000 0.000 0.260 89 G HA3 -0.322 3.638 3.960 0.000 0.000 0.260 89 G C 0.004 174.450 174.900 -0.756 0.000 0.977 89 G CA 0.483 45.305 45.100 -0.462 0.000 0.641 89 G HN 0.436 nan 8.290 nan 0.000 0.533 90 F N -0.440 119.482 119.950 -0.047 0.000 2.577 90 F HA 0.684 5.212 4.527 0.000 0.000 0.318 90 F C 0.564 176.342 175.800 -0.036 0.000 1.065 90 F CA -1.124 56.849 58.000 -0.045 0.000 0.929 90 F CB 1.715 40.702 39.000 -0.022 0.000 1.237 90 F HN 0.066 nan 8.300 nan 0.000 0.468 91 M N 2.936 122.628 119.600 0.154 0.000 2.246 91 M HA 0.094 4.575 4.480 0.000 0.000 0.350 91 M C 0.621 176.977 176.300 0.093 0.000 1.406 91 M CA 0.117 55.462 55.300 0.075 0.000 1.089 91 M CB 0.823 33.445 32.600 0.037 0.000 1.782 91 M HN 0.714 nan 8.290 nan 0.000 0.457 92 K N 3.515 123.961 120.400 0.076 0.000 2.276 92 K HA 0.211 4.531 4.320 0.000 0.000 0.198 92 K C -0.430 176.204 176.600 0.058 0.000 1.052 92 K CA 1.132 57.460 56.287 0.068 0.000 0.984 92 K CB 0.719 33.258 32.500 0.065 0.000 0.836 92 K HN 0.786 nan 8.250 nan 0.000 0.490 93 Q N -0.911 118.925 119.800 0.060 0.000 2.315 93 Q HA 0.548 4.888 4.340 0.000 0.000 0.273 93 Q C -0.850 175.183 176.000 0.054 0.000 1.053 93 Q CA -0.524 55.316 55.803 0.061 0.000 0.817 93 Q CB 2.408 31.185 28.738 0.065 0.000 1.326 93 Q HN 0.321 nan 8.270 nan 0.000 0.423 94 G N 1.336 110.174 108.800 0.063 0.000 2.320 94 G HA2 0.060 4.020 3.960 0.000 0.000 0.274 94 G HA3 0.060 4.020 3.960 0.000 0.000 0.274 94 G C -1.767 173.190 174.900 0.094 0.000 1.324 94 G CA -0.664 44.465 45.100 0.047 0.000 0.957 94 G HN 0.795 nan 8.290 nan 0.000 0.481 95 H N -0.562 118.527 119.070 0.032 0.000 2.985 95 H HA 0.713 5.269 4.556 0.000 0.000 0.360 95 H C -0.423 174.914 175.328 0.016 0.000 1.221 95 H CA -0.906 55.160 56.048 0.031 0.000 1.121 95 H CB 1.156 30.941 29.762 0.039 0.000 1.854 95 H HN 0.695 nan 8.280 nan 0.000 0.551 96 R N 0.180 120.756 120.500 0.128 0.000 2.582 96 R HA 0.456 4.796 4.340 0.000 0.000 0.271 96 R C 0.391 176.748 176.300 0.095 0.000 1.078 96 R CA 0.640 56.763 56.100 0.037 0.000 1.127 96 R CB 0.662 30.991 30.300 0.049 0.000 1.038 96 R HN 1.011 nan 8.270 nan 0.000 0.500 97 G N 1.155 109.914 108.800 -0.069 0.000 2.447 97 G HA2 -0.208 3.753 3.960 0.000 0.000 0.220 97 G HA3 -0.208 3.753 3.960 0.000 0.000 0.220 97 G C -1.486 173.285 174.900 -0.215 0.000 1.261 97 G CA -0.871 44.169 45.100 -0.100 0.000 1.000 97 G HN 0.578 nan 8.290 nan 0.000 0.515 98 W N 0.667 122.031 121.300 0.107 0.000 2.303 98 W HA 0.541 5.201 4.660 0.000 0.000 0.318 98 W C 1.622 178.186 176.519 0.075 0.000 1.362 98 W CA -0.483 56.904 57.345 0.070 0.000 1.234 98 W CB 0.544 30.055 29.460 0.085 0.000 1.248 98 W HN 0.432 nan 8.180 nan 0.000 0.546 99 L N 4.414 125.740 121.223 0.170 0.000 2.509 99 L HA 0.064 4.405 4.340 0.000 0.000 0.222 99 L C 0.530 177.485 176.870 0.141 0.000 1.123 99 L CA 0.019 54.884 54.840 0.042 0.000 0.856 99 L CB -0.658 41.345 42.059 -0.093 0.000 0.985 99 L HN 0.266 nan 8.230 nan 0.000 0.456 100 V N -4.361 115.675 119.914 0.203 0.000 2.628 100 V HA 0.433 4.553 4.120 0.000 0.000 0.306 100 V C -0.596 175.585 176.094 0.145 0.000 1.045 100 V CA -1.132 61.250 62.300 0.136 0.000 0.905 100 V CB 2.129 33.996 31.823 0.074 0.000 0.997 100 V HN -0.099 nan 8.190 nan 0.000 0.436 101 D N 2.750 123.213 120.400 0.105 0.000 2.346 101 D HA 0.222 4.862 4.640 0.000 0.000 0.260 101 D C 0.655 176.973 176.300 0.030 0.000 1.252 101 D CA 0.239 54.299 54.000 0.100 0.000 0.895 101 D CB 0.897 41.759 40.800 0.103 0.000 1.097 101 D HN 0.649 nan 8.370 nan 0.000 0.489 102 L N 2.775 123.997 121.223 -0.002 0.000 2.585 102 L HA 0.069 4.409 4.340 0.000 0.000 0.226 102 L C 1.830 178.786 176.870 0.143 0.000 1.113 102 L CA 0.531 55.310 54.840 -0.101 0.000 0.876 102 L CB 0.086 41.935 42.059 -0.350 0.000 1.072 102 L HN 0.476 nan 8.230 nan 0.000 0.468 103 T N -4.748 109.940 114.554 0.224 0.000 2.987 103 T HA 0.386 4.736 4.350 0.000 0.000 0.248 103 T C 1.319 176.175 174.700 0.259 0.000 0.997 103 T CA 0.479 62.784 62.100 0.343 0.000 1.013 103 T CB 0.751 69.756 68.868 0.230 0.000 1.077 103 T HN 0.306 nan 8.240 nan 0.000 0.483 104 G N 2.155 111.075 108.800 0.199 0.000 2.583 104 G HA2 -0.343 3.617 3.960 0.000 0.000 0.292 104 G HA3 -0.343 3.617 3.960 0.000 0.000 0.292 104 G C 0.512 175.517 174.900 0.175 0.000 1.203 104 G CA 0.464 45.673 45.100 0.182 0.000 0.987 104 G HN 0.484 nan 8.290 nan 0.000 0.554 105 E N -0.206 120.066 120.200 0.120 0.000 2.427 105 E HA 0.129 4.479 4.350 0.000 0.000 0.196 105 E C 0.908 177.442 176.600 -0.109 0.000 1.028 105 E CA 0.030 56.418 56.400 -0.020 0.000 0.864 105 E CB 0.100 29.824 29.700 0.040 0.000 0.813 105 E HN 0.254 nan 8.360 nan 0.000 0.514 106 L N 1.993 123.200 121.223 -0.026 0.000 2.328 106 L HA 0.152 4.492 4.340 0.000 0.000 0.280 106 L C -0.402 176.398 176.870 -0.115 0.000 1.111 106 L CA -0.436 54.351 54.840 -0.088 0.000 0.909 106 L CB 0.418 42.420 42.059 -0.094 0.000 1.277 106 L HN -0.221 nan 8.230 nan 0.000 0.433 107 V N 1.159 121.001 119.914 -0.121 0.000 3.113 107 V HA 0.956 5.076 4.120 0.000 0.000 0.316 107 V C 0.808 176.852 176.094 -0.083 0.000 1.125 107 V CA -0.293 61.961 62.300 -0.077 0.000 1.026 107 V CB 1.204 33.016 31.823 -0.018 0.000 1.080 107 V HN 0.827 nan 8.190 nan 0.000 0.444 108 G N -0.129 108.641 108.800 -0.049 0.000 2.160 108 G HA2 -0.194 3.766 3.960 0.000 0.000 0.251 108 G HA3 -0.194 3.766 3.960 0.000 0.000 0.251 108 G C 0.166 175.016 174.900 -0.083 0.000 1.008 108 G CA 0.223 45.296 45.100 -0.045 0.000 0.724 108 G HN 1.168 nan 8.290 nan 0.000 0.514 109 C N -0.183 119.040 119.300 -0.128 0.000 2.345 109 C HA 0.812 5.272 4.460 0.000 0.000 0.370 109 C C 1.022 175.942 174.990 -0.117 0.000 1.209 109 C CA -0.163 58.762 59.018 -0.156 0.000 2.133 109 C CB 1.893 29.458 27.740 -0.290 0.000 2.293 109 C HN 0.472 nan 8.230 nan 0.000 0.544 110 S N 1.845 117.498 115.700 -0.079 0.000 2.060 110 S HA 0.268 4.738 4.470 0.000 0.000 0.156 110 S C -2.722 171.916 174.600 0.063 0.000 1.690 110 S CA -0.432 57.762 58.200 -0.010 0.000 1.238 110 S CB 0.057 63.234 63.200 -0.040 0.000 1.150 110 S HN 0.589 nan 8.310 nan 0.000 0.437 111 P HA -0.056 nan 4.420 nan 0.000 0.260 111 P C 0.215 177.562 177.300 0.078 0.000 1.172 111 P CA 0.062 63.145 63.100 -0.028 0.000 0.760 111 P CB 0.328 31.959 31.700 -0.114 0.000 0.773 112 V N 5.720 125.634 119.914 0.000 0.000 2.509 112 V HA -0.078 4.042 4.120 0.000 0.000 0.297 112 V C 1.276 177.395 176.094 0.042 0.000 1.014 112 V CA 0.708 62.963 62.300 -0.074 0.000 1.127 112 V CB 0.614 32.252 31.823 -0.308 0.000 0.925 112 V HN 0.429 nan 8.190 nan 0.000 0.480 113 V N 6.378 126.341 119.914 0.082 0.000 2.992 113 V HA 0.591 4.712 4.120 0.000 0.000 0.250 113 V C 0.812 176.936 176.094 0.050 0.000 1.090 113 V CA 1.331 63.679 62.300 0.081 0.000 1.101 113 V CB 0.227 32.093 31.823 0.072 0.000 0.743 113 V HN 1.355 nan 8.190 nan 0.000 0.468 114 A N -0.502 122.364 122.820 0.076 0.000 2.544 114 A HA 0.671 4.992 4.320 0.000 0.000 0.291 114 A C -1.160 176.518 177.584 0.156 0.000 1.055 114 A CA -0.437 51.648 52.037 0.081 0.000 0.651 114 A CB 1.179 20.201 19.000 0.037 0.000 1.296 114 A HN 0.244 nan 8.150 nan 0.000 0.431 115 E N -0.086 120.207 120.200 0.156 0.000 2.234 115 E HA 0.703 5.053 4.350 0.000 0.000 0.266 115 E C -1.953 174.818 176.600 0.285 0.000 0.877 115 E CA -0.435 56.080 56.400 0.192 0.000 0.758 115 E CB 1.506 31.241 29.700 0.058 0.000 1.170 115 E HN 0.918 nan 8.360 nan 0.000 0.415 116 F N 2.901 122.961 119.950 0.182 0.000 2.615 116 F HA 0.474 5.002 4.527 0.000 0.000 0.312 116 F C 0.474 176.371 175.800 0.162 0.000 1.119 116 F CA 0.271 58.346 58.000 0.125 0.000 0.979 116 F CB 1.929 40.959 39.000 0.050 0.000 1.266 116 F HN 0.612 nan 8.300 nan 0.000 0.444 117 G N 2.797 111.128 108.800 -0.781 0.000 2.258 117 G HA2 0.112 4.073 3.960 0.000 0.000 0.274 117 G HA3 0.112 4.073 3.960 0.000 0.000 0.274 117 G C 1.153 175.849 174.900 -0.339 0.000 1.021 117 G CA 1.022 45.787 45.100 -0.558 0.000 0.798 117 G HN 2.431 nan 8.290 nan 0.000 0.507 118 G N -1.842 106.775 108.800 -0.305 0.000 2.143 118 G HA2 -0.217 3.743 3.960 0.000 0.000 0.249 118 G HA3 -0.217 3.743 3.960 0.000 0.000 0.249 118 G C 0.046 174.599 174.900 -0.579 0.000 0.981 118 G CA 0.779 45.640 45.100 -0.398 0.000 0.665 118 G HN 1.404 nan 8.290 nan 0.000 0.528 119 H N -0.366 118.630 119.070 -0.123 0.000 2.637 119 H HA 0.494 5.050 4.556 0.000 0.000 0.363 119 H C 0.320 175.558 175.328 -0.150 0.000 1.131 119 H CA -0.700 55.194 56.048 -0.256 0.000 1.183 119 H CB 1.277 30.652 29.762 -0.646 0.000 1.637 119 H HN 0.235 nan 8.280 nan 0.000 0.531 120 R N 1.765 122.208 120.500 -0.094 0.000 2.404 120 R HA 0.327 4.667 4.340 0.000 0.000 0.291 120 R C -0.852 175.366 176.300 -0.137 0.000 1.025 120 R CA -0.404 55.611 56.100 -0.141 0.000 0.991 120 R CB 0.879 30.883 30.300 -0.494 0.000 1.053 120 R HN 0.464 nan 8.270 nan 0.000 0.479 121 Y N 0.102 120.457 120.300 0.091 0.000 2.429 121 Y HA 0.456 5.007 4.550 0.000 0.000 0.342 121 Y C 0.280 176.299 175.900 0.197 0.000 1.004 121 Y CA -0.782 57.431 58.100 0.188 0.000 1.075 121 Y CB 2.080 40.609 38.460 0.116 0.000 1.214 121 Y HN 0.629 nan 8.280 nan 0.000 0.455 122 A N 1.663 124.721 122.820 0.397 0.000 2.302 122 A HA 0.609 4.929 4.320 0.000 0.000 0.285 122 A C 0.158 177.856 177.584 0.190 0.000 1.105 122 A CA -0.425 51.799 52.037 0.311 0.000 0.816 122 A CB 0.161 19.295 19.000 0.223 0.000 1.067 122 A HN 0.791 nan 8.150 nan 0.000 0.489 123 S N 0.669 116.461 115.700 0.153 0.000 2.625 123 S HA 0.799 5.269 4.470 0.000 0.000 0.262 123 S C 0.782 175.443 174.600 0.103 0.000 1.223 123 S CA 0.138 58.413 58.200 0.125 0.000 0.993 123 S CB 0.381 63.675 63.200 0.156 0.000 1.051 123 S HN 2.685 nan 8.310 nan 0.000 0.562 124 G N -0.209 108.651 108.800 0.100 0.000 2.500 124 G HA2 -0.031 3.929 3.960 0.000 0.000 0.209 124 G HA3 -0.031 3.929 3.960 0.000 0.000 0.209 124 G C -0.729 174.207 174.900 0.059 0.000 1.283 124 G CA -0.219 44.930 45.100 0.082 0.000 0.960 124 G HN 1.116 nan 8.290 nan 0.000 0.528 125 M N 0.351 119.977 119.600 0.042 0.000 2.238 125 M HA 0.679 5.159 4.480 0.000 0.000 0.350 125 M C -0.547 175.765 176.300 0.021 0.000 1.138 125 M CA -0.732 54.584 55.300 0.027 0.000 1.040 125 M CB 1.654 34.267 32.600 0.021 0.000 1.639 125 M HN 0.623 nan 8.290 nan 0.000 0.451 126 V N 6.851 126.772 119.914 0.012 0.000 2.409 126 V HA 0.459 4.580 4.120 0.000 0.000 0.291 126 V C -0.248 175.846 176.094 0.001 0.000 1.020 126 V CA -0.606 61.699 62.300 0.007 0.000 0.848 126 V CB 1.391 33.212 31.823 -0.003 0.000 0.990 126 V HN 0.794 nan 8.190 nan 0.000 0.430 127 I N 4.871 125.449 120.570 0.013 0.000 2.336 127 I HA 0.401 4.572 4.170 0.000 0.000 0.292 127 I C -0.471 175.662 176.117 0.026 0.000 0.991 127 I CA -0.652 60.663 61.300 0.024 0.000 1.227 127 I CB 1.961 39.985 38.000 0.039 0.000 1.366 127 I HN 0.297 nan 8.210 nan 0.000 0.466 128 V N 5.944 125.870 119.914 0.021 0.000 2.347 128 V HA 0.482 4.603 4.120 0.000 0.000 0.280 128 V C 0.106 176.273 176.094 0.122 0.000 1.021 128 V CA -0.079 62.242 62.300 0.035 0.000 0.847 128 V CB 1.237 33.007 31.823 -0.088 0.000 0.990 128 V HN 0.882 nan 8.190 nan 0.000 0.444 129 T N 2.775 117.448 114.554 0.199 0.000 2.598 129 T HA 0.876 5.226 4.350 0.000 0.000 0.289 129 T C -0.326 174.491 174.700 0.195 0.000 1.056 129 T CA 0.336 62.544 62.100 0.179 0.000 1.088 129 T CB 1.631 70.562 68.868 0.105 0.000 1.519 129 T HN 1.699 nan 8.240 nan 0.000 0.488 130 G N 0.900 109.759 108.800 0.097 0.000 2.392 130 G HA2 0.219 4.180 3.960 0.000 0.000 0.677 130 G HA3 0.219 4.180 3.960 0.000 0.000 0.677 130 G C -1.489 173.411 174.900 0.001 0.000 1.334 130 G CA -0.542 44.573 45.100 0.025 0.000 0.961 130 G HN 0.728 nan 8.290 nan 0.000 0.616 131 K N -0.502 119.877 120.400 -0.035 0.000 2.393 131 K HA 0.831 5.151 4.320 0.000 0.000 0.241 131 K C 0.731 177.289 176.600 -0.069 0.000 1.055 131 K CA 0.376 56.644 56.287 -0.031 0.000 0.951 131 K CB 1.537 34.022 32.500 -0.025 0.000 1.285 131 K HN 2.317 nan 8.250 nan 0.000 0.500 132 G N 0.318 109.085 108.800 -0.054 0.000 2.549 132 G HA2 -0.198 3.762 3.960 0.000 0.000 0.404 132 G HA3 -0.198 3.762 3.960 0.000 0.000 0.404 132 G C -0.185 174.683 174.900 -0.053 0.000 1.292 132 G CA -0.474 44.583 45.100 -0.072 0.000 0.935 132 G HN 0.581 nan 8.290 nan 0.000 0.512 133 N N 0.016 118.682 118.700 -0.057 0.000 2.376 133 N HA 0.056 4.797 4.740 0.000 0.000 0.177 133 N C 1.218 176.736 175.510 0.014 0.000 1.024 133 N CA 1.035 54.075 53.050 -0.017 0.000 0.893 133 N CB -0.024 38.457 38.487 -0.009 0.000 0.980 133 N HN 0.533 nan 8.380 nan 0.000 0.439 134 S N 0.683 116.347 115.700 -0.060 0.000 2.546 134 S HA 0.190 4.661 4.470 0.000 0.000 0.290 134 S C 0.840 175.580 174.600 0.234 0.000 1.262 134 S CA -0.489 57.718 58.200 0.012 0.000 1.083 134 S CB 0.556 63.492 63.200 -0.439 0.000 0.859 134 S HN 0.274 nan 8.310 nan 0.000 0.495 135 G N 2.829 111.863 108.800 0.390 0.000 2.361 135 G HA2 0.163 4.123 3.960 0.000 0.000 0.260 135 G HA3 0.163 4.123 3.960 0.000 0.000 0.260 135 G C 0.577 175.732 174.900 0.424 0.000 1.261 135 G CA -0.570 44.752 45.100 0.369 0.000 0.897 135 G HN 0.735 nan 8.290 nan 0.000 0.499 136 K N 1.497 122.091 120.400 0.323 0.000 2.076 136 K HA -0.054 4.266 4.320 0.000 0.000 0.204 136 K C 2.705 179.350 176.600 0.076 0.000 1.051 136 K CA 1.408 57.821 56.287 0.209 0.000 0.949 136 K CB -0.030 32.587 32.500 0.195 0.000 0.726 136 K HN 0.469 nan 8.250 nan 0.000 0.443 137 T N 1.707 116.337 114.554 0.127 0.000 2.684 137 T HA -0.083 4.268 4.350 0.000 0.000 0.267 137 T C -1.068 173.734 174.700 0.171 0.000 1.036 137 T CA 1.256 63.446 62.100 0.150 0.000 1.148 137 T CB -0.838 68.137 68.868 0.178 0.000 0.863 137 T HN 0.101 nan 8.240 nan 0.000 0.436 138 P HA 0.016 nan 4.420 nan 0.000 0.219 138 P C 1.652 178.934 177.300 -0.029 0.000 1.150 138 P CA 0.447 63.629 63.100 0.138 0.000 0.814 138 P CB -0.098 31.761 31.700 0.264 0.000 0.787 139 L N 0.375 121.512 121.223 -0.144 0.000 2.072 139 L HA -0.078 4.262 4.340 0.000 0.000 0.205 139 L C 2.089 178.736 176.870 -0.371 0.000 1.079 139 L CA 1.974 56.574 54.840 -0.400 0.000 0.752 139 L CB -1.125 40.411 42.059 -0.872 0.000 0.906 139 L HN -0.056 nan 8.230 nan 0.000 0.436 140 V N -2.689 117.051 119.914 -0.291 0.000 2.407 140 V HA -0.255 3.865 4.120 0.000 0.000 0.248 140 V C 2.511 178.338 176.094 -0.445 0.000 1.055 140 V CA 1.489 63.582 62.300 -0.344 0.000 1.049 140 V CB -1.193 30.459 31.823 -0.287 0.000 0.662 140 V HN 0.450 nan 8.190 nan 0.000 0.455 141 H N 0.897 119.823 119.070 -0.240 0.000 2.395 141 H HA 0.142 4.698 4.556 0.000 0.000 0.299 141 H C 2.519 177.612 175.328 -0.391 0.000 1.070 141 H CA 1.825 57.701 56.048 -0.286 0.000 1.356 141 H CB -0.152 29.581 29.762 -0.049 0.000 1.401 141 H HN 0.589 nan 8.280 nan 0.000 0.524 142 A N 1.028 123.721 122.820 -0.211 0.000 1.930 142 A HA -0.082 4.238 4.320 0.000 0.000 0.217 142 A C 2.651 179.976 177.584 -0.431 0.000 1.175 142 A CA 0.736 52.612 52.037 -0.268 0.000 0.627 142 A CB -0.763 18.095 19.000 -0.237 0.000 0.815 142 A HN 0.272 nan 8.150 nan 0.000 0.443 143 L N -0.803 120.134 121.223 -0.477 0.000 2.056 143 L HA -0.121 4.219 4.340 0.000 0.000 0.207 143 L C 2.781 179.293 176.870 -0.597 0.000 1.078 143 L CA 1.104 55.615 54.840 -0.549 0.000 0.749 143 L CB -0.690 41.083 42.059 -0.477 0.000 0.901 143 L HN 0.516 nan 8.230 nan 0.000 0.433 144 G N -0.827 107.551 108.800 -0.702 0.000 2.421 144 G HA2 -0.301 3.659 3.960 0.000 0.000 0.216 144 G HA3 -0.301 3.659 3.960 0.000 0.000 0.216 144 G C 1.488 175.915 174.900 -0.788 0.000 1.171 144 G CA 0.534 45.078 45.100 -0.927 0.000 0.775 144 G HN 0.283 nan 8.290 nan 0.000 0.543 145 E N 1.089 120.861 120.200 -0.713 0.000 2.077 145 E HA -0.069 4.281 4.350 0.000 0.000 0.193 145 E C 2.816 179.252 176.600 -0.273 0.000 0.989 145 E CA 1.209 57.474 56.400 -0.224 0.000 0.800 145 E CB -0.353 29.302 29.700 -0.075 0.000 0.746 145 E HN 0.283 nan 8.360 nan 0.000 0.452 146 A N 1.081 123.602 122.820 -0.499 0.000 1.898 146 A HA -0.083 4.237 4.320 0.000 0.000 0.216 146 A C 2.413 179.658 177.584 -0.565 0.000 1.181 146 A CA 1.078 52.653 52.037 -0.770 0.000 0.620 146 A CB -0.555 17.466 19.000 -1.632 0.000 0.819 146 A HN 0.293 nan 8.150 nan 0.000 0.442 147 L N -0.879 120.046 121.223 -0.497 0.000 2.313 147 L HA 0.008 4.348 4.340 0.000 0.000 0.214 147 L C 2.700 179.461 176.870 -0.183 0.000 1.119 147 L CA 0.639 55.289 54.840 -0.318 0.000 0.809 147 L CB -0.703 41.152 42.059 -0.340 0.000 0.933 147 L HN 0.475 nan 8.230 nan 0.000 0.449 148 G N -0.168 108.532 108.800 -0.167 0.000 2.418 148 G HA2 0.067 4.028 3.960 0.000 0.000 0.217 148 G HA3 0.067 4.028 3.960 0.000 0.000 0.217 148 G C 1.288 176.165 174.900 -0.038 0.000 1.158 148 G CA 0.904 45.967 45.100 -0.061 0.000 0.771 148 G HN 0.513 nan 8.290 nan 0.000 0.545 149 G N 0.502 109.278 108.800 -0.040 0.000 2.675 149 G HA2 -0.401 3.559 3.960 0.000 0.000 0.312 149 G HA3 -0.401 3.559 3.960 0.000 0.000 0.312 149 G C 1.230 176.142 174.900 0.020 0.000 1.186 149 G CA 1.006 46.109 45.100 0.006 0.000 0.965 149 G HN 0.556 nan 8.290 nan 0.000 0.548 150 K N 1.443 121.855 120.400 0.020 0.000 2.361 150 K HA 0.172 4.492 4.320 0.000 0.000 0.196 150 K C -0.017 176.595 176.600 0.020 0.000 1.039 150 K CA 0.669 56.970 56.287 0.022 0.000 1.001 150 K CB 0.163 32.677 32.500 0.024 0.000 0.795 150 K HN 0.442 nan 8.250 nan 0.000 0.495 151 D N 1.421 121.830 120.400 0.015 0.000 2.217 151 D HA 0.161 4.801 4.640 0.000 0.000 0.248 151 D C -0.302 176.013 176.300 0.024 0.000 1.008 151 D CA -0.289 53.722 54.000 0.019 0.000 0.914 151 D CB 1.384 42.189 40.800 0.008 0.000 1.182 151 D HN -0.137 nan 8.370 nan 0.000 0.451 152 K N 0.735 121.141 120.400 0.010 0.000 2.202 152 K HA 0.188 4.508 4.320 0.000 0.000 0.264 152 K C -0.273 176.307 176.600 -0.032 0.000 1.010 152 K CA -0.417 55.845 56.287 -0.042 0.000 0.940 152 K CB 0.578 33.011 32.500 -0.111 0.000 0.983 152 K HN 0.408 nan 8.250 nan 0.000 0.475 153 Y N -1.000 119.234 120.300 -0.110 0.000 2.419 153 Y HA 0.623 5.173 4.550 0.000 0.000 0.328 153 Y C -0.428 175.351 175.900 -0.201 0.000 1.162 153 Y CA -1.486 56.526 58.100 -0.147 0.000 1.174 153 Y CB 0.865 39.241 38.460 -0.140 0.000 1.228 153 Y HN 0.472 nan 8.280 nan 0.000 0.473 154 A N 1.831 124.557 122.820 -0.156 0.000 2.301 154 A HA 0.645 4.966 4.320 0.000 0.000 0.312 154 A C -0.515 177.035 177.584 -0.057 0.000 1.182 154 A CA -0.588 51.283 52.037 -0.277 0.000 0.826 154 A CB 0.152 18.930 19.000 -0.371 0.000 1.134 154 A HN 0.808 nan 8.150 nan 0.000 0.501 155 T N 2.146 116.650 114.554 -0.082 0.000 2.786 155 T HA 0.487 4.837 4.350 0.000 0.000 0.283 155 T C -0.528 174.163 174.700 -0.014 0.000 0.992 155 T CA -0.265 61.848 62.100 0.022 0.000 0.954 155 T CB 1.095 70.025 68.868 0.104 0.000 0.934 155 T HN 0.400 nan 8.240 nan 0.000 0.440 156 V N 4.937 124.863 119.914 0.020 0.000 2.370 156 V HA 0.476 4.596 4.120 0.000 0.000 0.283 156 V C 0.241 176.385 176.094 0.083 0.000 1.023 156 V CA -0.815 61.517 62.300 0.052 0.000 0.857 156 V CB 1.222 33.097 31.823 0.086 0.000 0.985 156 V HN 0.699 nan 8.190 nan 0.000 0.443 157 R N 3.992 124.484 120.500 -0.014 0.000 2.393 157 R HA 0.672 5.012 4.340 0.000 0.000 0.310 157 R C -1.409 174.898 176.300 0.012 0.000 0.968 157 R CA -0.455 55.527 56.100 -0.197 0.000 0.867 157 R CB 1.908 31.719 30.300 -0.815 0.000 1.124 157 R HN 0.611 nan 8.270 nan 0.000 0.450 158 F N 0.475 120.403 119.950 -0.036 0.000 2.604 158 F HA 0.382 4.910 4.527 0.001 0.000 0.316 158 F C 0.361 176.193 175.800 0.053 0.000 1.136 158 F CA -0.297 57.637 58.000 -0.109 0.000 0.989 158 F CB 2.028 40.582 39.000 -0.745 0.000 1.258 158 F HN 0.706 nan 8.300 nan 0.000 0.451 159 G N 3.504 111.835 108.800 -0.782 0.000 2.323 159 G HA2 -0.170 3.790 3.960 0.000 0.000 0.292 159 G HA3 -0.170 3.790 3.960 0.000 0.000 0.292 159 G C -0.534 174.162 174.900 -0.340 0.000 1.040 159 G CA 0.344 45.022 45.100 -0.704 0.000 0.942 159 G HN 0.582 nan 8.290 nan 0.000 0.506 160 E N -0.380 119.625 120.200 -0.326 0.000 2.288 160 E HA 0.395 4.745 4.350 0.000 0.000 0.268 160 E C -2.362 173.961 176.600 -0.462 0.000 0.885 160 E CA -2.016 54.082 56.400 -0.504 0.000 0.767 160 E CB 2.347 31.474 29.700 -0.954 0.000 1.220 160 E HN 0.081 nan 8.360 nan 0.000 0.427 161 P HA 0.248 nan 4.420 nan 0.000 0.220 161 P C -0.531 176.645 177.300 -0.207 0.000 1.806 161 P CA 0.160 63.136 63.100 -0.206 0.000 0.976 161 P CB -0.034 31.582 31.700 -0.141 0.000 1.952 162 L N -0.127 120.931 121.223 -0.275 0.000 2.327 162 L HA 0.443 4.784 4.340 0.000 0.000 0.258 162 L C 0.715 177.606 176.870 0.036 0.000 1.024 162 L CA -1.203 53.540 54.840 -0.160 0.000 0.825 162 L CB 1.917 43.802 42.059 -0.290 0.000 1.386 162 L HN -0.027 nan 8.230 nan 0.000 0.417 163 S N -0.350 115.396 115.700 0.077 0.000 2.558 163 S HA 0.300 4.771 4.470 0.000 0.000 0.288 163 S C 1.101 175.806 174.600 0.174 0.000 1.318 163 S CA 0.141 58.401 58.200 0.099 0.000 1.056 163 S CB 0.851 64.085 63.200 0.058 0.000 0.853 163 S HN 1.166 nan 8.310 nan 0.000 0.505 164 G N 1.133 110.003 108.800 0.117 0.000 2.175 164 G HA2 -0.304 3.656 3.960 0.000 0.000 0.265 164 G HA3 -0.304 3.656 3.960 0.000 0.000 0.265 164 G C -0.118 174.839 174.900 0.094 0.000 0.979 164 G CA 0.564 45.715 45.100 0.085 0.000 0.663 164 G HN 0.848 nan 8.290 nan 0.000 0.533 165 Y N 0.835 121.132 120.300 -0.004 0.000 2.359 165 Y HA 0.344 4.894 4.550 0.000 0.000 0.334 165 Y C 1.000 176.897 175.900 -0.004 0.000 1.058 165 Y CA -0.164 57.932 58.100 -0.007 0.000 1.244 165 Y CB 0.620 39.052 38.460 -0.047 0.000 1.187 165 Y HN 0.321 nan 8.280 nan 0.000 0.510 166 N N 1.099 119.862 118.700 0.105 0.000 2.508 166 N HA 0.026 4.766 4.740 0.000 0.000 0.264 166 N C 0.397 175.976 175.510 0.115 0.000 1.216 166 N CA 0.506 53.638 53.050 0.136 0.000 0.943 166 N CB 0.781 39.376 38.487 0.180 0.000 1.113 166 N HN 0.679 nan 8.380 nan 0.000 0.447 167 T N -2.002 112.605 114.554 0.089 0.000 3.144 167 T HA 0.151 4.501 4.350 0.000 0.000 0.290 167 T C -0.317 174.512 174.700 0.215 0.000 0.966 167 T CA -0.544 61.506 62.100 -0.084 0.000 0.907 167 T CB -0.214 68.582 68.868 -0.121 0.000 1.152 167 T HN 0.450 nan 8.240 nan 0.000 0.532 168 D N 0.883 121.495 120.400 0.355 0.000 2.359 168 D HA 0.236 4.876 4.640 0.000 0.000 0.230 168 D C 0.508 177.082 176.300 0.458 0.000 1.118 168 D CA -0.834 53.383 54.000 0.363 0.000 0.844 168 D CB 0.861 41.796 40.800 0.226 0.000 1.059 168 D HN 0.064 nan 8.370 nan 0.000 0.493 169 F N 4.780 124.938 119.950 0.347 0.000 2.147 169 F HA -0.282 4.245 4.527 0.000 0.000 0.301 169 F C 1.585 177.470 175.800 0.142 0.000 1.084 169 F CA 1.553 59.659 58.000 0.176 0.000 1.268 169 F CB 0.119 39.227 39.000 0.181 0.000 1.009 169 F HN 0.379 nan 8.300 nan 0.000 0.486 170 N N -0.203 118.641 118.700 0.240 0.000 2.331 170 N HA -0.099 4.641 4.740 0.000 0.000 0.180 170 N C 1.949 177.490 175.510 0.051 0.000 1.019 170 N CA 1.248 54.384 53.050 0.144 0.000 0.881 170 N CB -0.452 38.163 38.487 0.214 0.000 0.972 170 N HN 0.249 nan 8.380 nan 0.000 0.435 171 V N 0.635 120.598 119.914 0.081 0.000 2.488 171 V HA -0.106 4.014 4.120 0.000 0.000 0.246 171 V C 1.895 178.006 176.094 0.028 0.000 1.046 171 V CA 0.734 63.078 62.300 0.072 0.000 1.053 171 V CB -0.549 31.343 31.823 0.115 0.000 0.679 171 V HN 0.118 nan 8.190 nan 0.000 0.458 172 F N 1.920 121.714 119.950 -0.261 0.000 2.069 172 F HA -0.207 4.321 4.527 0.001 0.000 0.298 172 F C 2.337 177.851 175.800 -0.476 0.000 1.113 172 F CA 2.352 60.064 58.000 -0.480 0.000 1.214 172 F CB -0.726 37.618 39.000 -1.094 0.000 0.978 172 F HN 0.122 nan 8.300 nan 0.000 0.474 173 V N -1.649 117.887 119.914 -0.630 0.000 2.759 173 V HA -0.187 3.933 4.120 0.000 0.000 0.256 173 V C 2.193 178.088 176.094 -0.330 0.000 1.080 173 V CA 2.139 64.078 62.300 -0.601 0.000 1.101 173 V CB -0.960 30.592 31.823 -0.451 0.000 0.698 173 V HN 0.493 nan 8.190 nan 0.000 0.477 174 D N 0.677 120.979 120.400 -0.163 0.000 2.117 174 D HA -0.216 4.424 4.640 0.000 0.000 0.198 174 D C 1.709 177.878 176.300 -0.219 0.000 0.982 174 D CA 1.746 55.719 54.000 -0.044 0.000 0.828 174 D CB -0.015 40.844 40.800 0.099 0.000 0.967 174 D HN 0.471 nan 8.370 nan 0.000 0.464 175 D N 0.557 120.849 120.400 -0.180 0.000 2.104 175 D HA -0.122 4.518 4.640 0.000 0.000 0.194 175 D C 2.291 178.444 176.300 -0.244 0.000 0.994 175 D CA 0.595 54.499 54.000 -0.160 0.000 0.830 175 D CB -0.342 40.417 40.800 -0.069 0.000 0.959 175 D HN 0.372 nan 8.370 nan 0.000 0.452 176 I N 0.976 121.323 120.570 -0.372 0.000 2.179 176 I HA -0.268 3.903 4.170 0.000 0.000 0.242 176 I C 2.454 178.365 176.117 -0.343 0.000 1.088 176 I CA 1.036 62.105 61.300 -0.385 0.000 1.357 176 I CB -0.191 37.460 38.000 -0.583 0.000 1.051 176 I HN -0.069 nan 8.210 nan 0.000 0.409 177 A N 0.866 123.411 122.820 -0.459 0.000 1.865 177 A HA -0.285 4.035 4.320 0.000 0.000 0.217 177 A C 2.425 179.694 177.584 -0.524 0.000 1.191 177 A CA 2.134 53.815 52.037 -0.593 0.000 0.623 177 A CB -0.737 17.635 19.000 -1.047 0.000 0.826 177 A HN 0.397 nan 8.150 nan 0.000 0.444 178 R N -0.402 119.789 120.500 -0.515 0.000 2.096 178 R HA -0.074 4.266 4.340 0.000 0.000 0.235 178 R C 2.202 178.447 176.300 -0.091 0.000 1.127 178 R CA 1.506 57.431 56.100 -0.291 0.000 0.968 178 R CB -0.414 29.764 30.300 -0.203 0.000 0.861 178 R HN 0.428 nan 8.270 nan 0.000 0.440 179 A N 0.795 123.573 122.820 -0.069 0.000 1.898 179 A HA -0.112 4.208 4.320 0.000 0.000 0.216 179 A C 2.178 179.830 177.584 0.114 0.000 1.181 179 A CA 1.447 53.530 52.037 0.076 0.000 0.620 179 A CB -0.346 18.651 19.000 -0.006 0.000 0.819 179 A HN 0.371 nan 8.150 nan 0.000 0.442 180 M N -0.842 118.779 119.600 0.036 0.000 2.319 180 M HA 0.042 4.523 4.480 0.000 0.000 0.265 180 M C 1.853 178.285 176.300 0.219 0.000 1.068 180 M CA 0.896 56.282 55.300 0.144 0.000 1.118 180 M CB -0.328 32.346 32.600 0.124 0.000 1.395 180 M HN 0.329 nan 8.290 nan 0.000 0.435 181 L N -0.257 121.028 121.223 0.103 0.000 2.291 181 L HA -0.165 4.176 4.340 0.000 0.000 0.214 181 L C 1.859 178.747 176.870 0.030 0.000 1.120 181 L CA 1.146 56.050 54.840 0.107 0.000 0.799 181 L CB -0.152 41.909 42.059 0.003 0.000 0.925 181 L HN 0.401 nan 8.230 nan 0.000 0.446 182 Q N -2.260 117.532 119.800 -0.013 0.000 2.164 182 Q HA 0.233 4.573 4.340 0.000 0.000 0.226 182 Q C -0.414 175.274 176.000 -0.519 0.000 0.813 182 Q CA -0.007 55.651 55.803 -0.242 0.000 0.978 182 Q CB 1.188 29.716 28.738 -0.351 0.000 1.149 182 Q HN 0.428 nan 8.270 nan 0.000 0.489 183 H N -0.558 118.639 119.070 0.211 0.000 2.894 183 H HA 0.271 4.828 4.556 0.000 0.000 0.367 183 H C -0.062 175.141 175.328 -0.209 0.000 1.144 183 H CA -0.499 55.582 56.048 0.055 0.000 1.180 183 H CB 2.041 31.791 29.762 -0.020 0.000 1.758 183 H HN -0.049 nan 8.280 nan 0.000 0.541 184 R N 1.280 121.365 120.500 -0.692 0.000 2.153 184 R HA 0.106 4.446 4.340 0.000 0.000 0.218 184 R C -0.342 175.736 176.300 -0.370 0.000 1.072 184 R CA 0.653 56.092 56.100 -1.102 0.000 0.990 184 R CB 0.475 29.943 30.300 -1.387 0.000 0.889 184 R HN 0.236 nan 8.270 nan 0.000 0.452 185 V N 1.891 121.695 119.914 -0.184 0.000 2.531 185 V HA 0.420 4.540 4.120 0.000 0.000 0.301 185 V C -0.634 175.449 176.094 -0.018 0.000 1.034 185 V CA -0.713 61.529 62.300 -0.096 0.000 0.865 185 V CB 1.889 33.654 31.823 -0.097 0.000 0.995 185 V HN 0.074 nan 8.190 nan 0.000 0.424 186 I N 4.386 124.938 120.570 -0.030 0.000 2.619 186 I HA 0.573 4.743 4.170 0.000 0.000 0.292 186 I C -0.788 175.303 176.117 -0.042 0.000 1.100 186 I CA -0.876 60.419 61.300 -0.008 0.000 1.043 186 I CB 2.477 40.473 38.000 -0.007 0.000 1.239 186 I HN 0.272 nan 8.210 nan 0.000 0.420 187 V N 6.607 126.509 119.914 -0.019 0.000 2.513 187 V HA 0.504 4.624 4.120 0.000 0.000 0.299 187 V C -0.198 175.880 176.094 -0.026 0.000 1.035 187 V CA -0.494 61.750 62.300 -0.093 0.000 0.889 187 V CB 2.168 33.866 31.823 -0.209 0.000 0.988 187 V HN 0.457 nan 8.190 nan 0.000 0.440 188 I N 3.627 124.193 120.570 -0.006 0.000 2.410 188 I HA 0.351 4.521 4.170 0.000 0.000 0.286 188 I C -0.856 175.323 176.117 0.104 0.000 1.009 188 I CA -0.347 61.013 61.300 0.100 0.000 1.111 188 I CB 1.757 39.858 38.000 0.168 0.000 1.262 188 I HN 0.519 nan 8.210 nan 0.000 0.443 189 D N 5.739 126.227 120.400 0.146 0.000 2.443 189 D HA 0.278 4.918 4.640 0.000 0.000 0.221 189 D C -0.438 176.010 176.300 0.245 0.000 1.097 189 D CA 0.373 54.483 54.000 0.183 0.000 0.865 189 D CB 0.888 41.846 40.800 0.262 0.000 1.034 189 D HN 0.511 nan 8.370 nan 0.000 0.511 190 S N 3.137 118.949 115.700 0.187 0.000 3.685 190 S HA -0.164 4.306 4.470 0.000 0.000 0.804 190 S C 0.307 175.029 174.600 0.205 0.000 0.437 190 S CA -0.475 57.821 58.200 0.161 0.000 1.438 190 S CB -1.136 62.130 63.200 0.110 0.000 0.847 190 S HN 0.477 nan 8.310 nan 0.000 1.106 191 L N 5.121 126.461 121.223 0.194 0.000 2.509 191 L HA 0.343 4.683 4.340 0.000 0.000 0.222 191 L C 1.995 178.982 176.870 0.197 0.000 1.123 191 L CA 1.330 56.312 54.840 0.235 0.000 0.856 191 L CB -0.289 41.884 42.059 0.190 0.000 0.985 191 L HN 0.658 nan 8.230 nan 0.000 0.456 192 K N -0.450 120.032 120.400 0.136 0.000 2.127 192 K HA -0.231 4.089 4.320 0.000 0.000 0.208 192 K C 1.393 178.053 176.600 0.099 0.000 1.047 192 K CA 1.874 58.217 56.287 0.094 0.000 0.927 192 K CB -0.191 32.336 32.500 0.046 0.000 0.716 192 K HN 0.306 nan 8.250 nan 0.000 0.450 193 N N -0.018 118.750 118.700 0.114 0.000 2.467 193 N HA -0.075 4.665 4.740 0.000 0.000 0.184 193 N C 1.393 177.080 175.510 0.296 0.000 1.106 193 N CA 0.464 53.590 53.050 0.127 0.000 0.892 193 N CB 0.429 38.861 38.487 -0.091 0.000 0.969 193 N HN 0.149 nan 8.380 nan 0.000 0.454 194 V N -2.116 118.008 119.914 0.350 0.000 2.878 194 V HA 0.173 4.293 4.120 0.000 0.000 0.250 194 V C 1.036 177.255 176.094 0.208 0.000 1.075 194 V CA 0.446 62.956 62.300 0.351 0.000 1.096 194 V CB -0.038 32.049 31.823 0.439 0.000 0.724 194 V HN -0.096 nan 8.190 nan 0.000 0.467 208 S N 4.936 120.589 115.700 -0.078 0.000 2.589 208 S HA 0.246 4.717 4.470 0.000 0.000 0.265 208 S C 1.080 175.637 174.600 -0.072 0.000 1.342 208 S CA -0.161 57.968 58.200 -0.118 0.000 1.005 208 S CB 1.539 64.589 63.200 -0.250 0.000 0.909 208 S HN 0.854 nan 8.310 nan 0.000 0.555 209 R N 0.991 121.460 120.500 -0.052 0.000 2.073 209 R HA -0.052 4.288 4.340 0.000 0.000 0.234 209 R C 2.443 178.779 176.300 0.060 0.000 1.134 209 R CA 1.625 57.743 56.100 0.030 0.000 0.952 209 R CB -1.318 28.991 30.300 0.014 0.000 0.850 209 R HN 0.891 nan 8.270 nan 0.000 0.433 210 G N -0.183 108.577 108.800 -0.068 0.000 2.442 210 G HA2 -0.297 3.663 3.960 0.000 0.000 0.219 210 G HA3 -0.297 3.663 3.960 0.000 0.000 0.219 210 G C 1.477 176.330 174.900 -0.079 0.000 1.141 210 G CA 0.823 45.892 45.100 -0.051 0.000 0.763 210 G HN 0.492 nan 8.290 nan 0.000 0.554 211 A N 0.243 122.846 122.820 -0.361 0.000 1.930 211 A HA 0.112 4.433 4.320 0.000 0.000 0.217 211 A C 2.153 179.800 177.584 0.105 0.000 1.175 211 A CA 1.526 53.504 52.037 -0.098 0.000 0.627 211 A CB -0.490 18.428 19.000 -0.137 0.000 0.815 211 A HN 0.416 nan 8.150 nan 0.000 0.443 212 F N 1.312 121.251 119.950 -0.018 0.000 2.146 212 F HA -0.141 4.386 4.527 0.000 0.000 0.298 212 F C 1.716 177.543 175.800 0.044 0.000 1.096 212 F CA 1.932 59.943 58.000 0.018 0.000 1.275 212 F CB -0.227 38.773 39.000 -0.001 0.000 1.008 212 F HN 0.218 nan 8.300 nan 0.000 0.480 213 D N 0.571 120.975 120.400 0.006 0.000 2.104 213 D HA -0.195 4.446 4.640 0.000 0.000 0.194 213 D C 2.282 178.535 176.300 -0.079 0.000 0.994 213 D CA 1.442 55.407 54.000 -0.058 0.000 0.830 213 D CB -0.724 40.124 40.800 0.080 0.000 0.959 213 D HN 0.324 nan 8.370 nan 0.000 0.452 214 L N 0.585 121.832 121.223 0.040 0.000 2.012 214 L HA -0.163 4.177 4.340 0.000 0.000 0.210 214 L C 2.096 178.950 176.870 -0.027 0.000 1.073 214 L CA 1.306 56.172 54.840 0.043 0.000 0.748 214 L CB -0.474 41.702 42.059 0.194 0.000 0.891 214 L HN 0.018 nan 8.230 nan 0.000 0.431 215 L N -0.560 120.636 121.223 -0.044 0.000 2.083 215 L HA -0.160 4.180 4.340 0.000 0.000 0.209 215 L C 2.724 179.510 176.870 -0.140 0.000 1.083 215 L CA 2.088 56.887 54.840 -0.068 0.000 0.752 215 L CB -1.818 40.204 42.059 -0.061 0.000 0.899 215 L HN 0.622 nan 8.230 nan 0.000 0.433 216 S N -2.211 113.327 115.700 -0.270 0.000 2.470 216 S HA -0.045 4.425 4.470 0.000 0.000 0.225 216 S C 1.331 175.858 174.600 -0.123 0.000 1.006 216 S CA 0.477 58.530 58.200 -0.246 0.000 0.934 216 S CB 0.056 62.995 63.200 -0.435 0.000 0.778 216 S HN 0.357 nan 8.310 nan 0.000 0.517 217 D N 1.329 121.670 120.400 -0.098 0.000 2.323 217 D HA 0.234 4.875 4.640 0.000 0.000 0.218 217 D C 1.798 178.081 176.300 -0.028 0.000 0.973 217 D CA 0.254 54.225 54.000 -0.049 0.000 0.890 217 D CB -0.352 40.417 40.800 -0.051 0.000 1.011 217 D HN 0.368 nan 8.370 nan 0.000 0.499 218 I N 1.457 122.002 120.570 -0.042 0.000 2.194 218 I HA -0.235 3.935 4.170 0.000 0.000 0.246 218 I C 2.147 178.274 176.117 0.017 0.000 1.093 218 I CA 1.694 62.975 61.300 -0.031 0.000 1.355 218 I CB -0.091 37.878 38.000 -0.052 0.000 1.046 218 I HN 0.002 nan 8.210 nan 0.000 0.413 219 G N -0.143 108.669 108.800 0.020 0.000 2.421 219 G HA2 -0.282 3.679 3.960 0.000 0.000 0.216 219 G HA3 -0.282 3.679 3.960 0.000 0.000 0.216 219 G C 1.719 176.665 174.900 0.076 0.000 1.171 219 G CA 0.752 45.877 45.100 0.042 0.000 0.775 219 G HN 0.571 nan 8.290 nan 0.000 0.543 220 A N 0.397 123.264 122.820 0.078 0.000 1.930 220 A HA 0.105 4.425 4.320 0.000 0.000 0.217 220 A C 2.465 180.178 177.584 0.215 0.000 1.175 220 A CA 1.696 53.806 52.037 0.121 0.000 0.627 220 A CB -0.331 18.730 19.000 0.102 0.000 0.815 220 A HN 0.379 nan 8.150 nan 0.000 0.443 221 M N -0.477 119.243 119.600 0.200 0.000 2.086 221 M HA -0.169 4.312 4.480 0.000 0.000 0.261 221 M C 2.530 179.134 176.300 0.507 0.000 1.067 221 M CA 1.625 57.136 55.300 0.353 0.000 1.116 221 M CB -0.378 32.243 32.600 0.034 0.000 1.348 221 M HN 0.480 nan 8.290 nan 0.000 0.407 222 A N 0.118 123.105 122.820 0.277 0.000 1.873 222 A HA 0.003 4.323 4.320 0.000 0.000 0.215 222 A C 2.351 180.082 177.584 0.245 0.000 1.186 222 A CA 1.739 53.928 52.037 0.252 0.000 0.616 222 A CB -0.993 18.094 19.000 0.144 0.000 0.823 222 A HN 0.487 nan 8.150 nan 0.000 0.442 223 A N -0.451 122.484 122.820 0.192 0.000 1.933 223 A HA -0.084 4.236 4.320 0.000 0.000 0.218 223 A C 2.415 180.113 177.584 0.190 0.000 1.175 223 A CA 2.094 54.223 52.037 0.153 0.000 0.628 223 A CB -0.847 18.206 19.000 0.087 0.000 0.814 223 A HN 0.445 nan 8.150 nan 0.000 0.444 224 S N -0.873 114.965 115.700 0.230 0.000 2.382 224 S HA -0.141 4.329 4.470 0.000 0.000 0.228 224 S C 2.074 176.799 174.600 0.209 0.000 1.027 224 S CA 1.621 59.949 58.200 0.212 0.000 0.991 224 S CB -0.246 63.061 63.200 0.179 0.000 0.823 224 S HN 0.641 nan 8.310 nan 0.000 0.469 225 R N 0.895 121.481 120.500 0.143 0.000 2.119 225 R HA 0.111 4.451 4.340 0.000 0.000 0.222 225 R C 1.353 177.821 176.300 0.280 0.000 1.088 225 R CA 1.304 57.416 56.100 0.020 0.000 0.984 225 R CB -0.493 29.905 30.300 0.165 0.000 0.884 225 R HN 0.389 nan 8.270 nan 0.000 0.447 226 G N -0.785 108.282 108.800 0.446 0.000 2.141 226 G HA2 -0.268 3.693 3.960 0.000 0.000 0.231 226 G HA3 -0.268 3.693 3.960 0.000 0.000 0.231 226 G C 0.270 175.408 174.900 0.397 0.000 0.984 226 G CA 0.217 45.634 45.100 0.529 0.000 0.660 226 G HN 0.606 nan 8.290 nan 0.000 0.525 227 C N -1.004 118.494 119.300 0.330 0.000 2.345 227 C HA 0.925 5.386 4.460 0.000 0.000 0.370 227 C C 0.690 175.739 174.990 0.097 0.000 1.209 227 C CA -0.878 58.229 59.018 0.147 0.000 2.133 227 C CB 1.828 29.678 27.740 0.185 0.000 2.293 227 C HN 1.093 nan 8.230 nan 0.000 0.544 228 V N 1.751 121.676 119.914 0.018 0.000 2.604 228 V HA 0.710 4.830 4.120 0.000 0.000 0.305 228 V C -0.748 175.340 176.094 -0.010 0.000 1.043 228 V CA -0.269 62.041 62.300 0.016 0.000 0.888 228 V CB 1.893 33.714 31.823 -0.004 0.000 0.995 228 V HN 0.923 nan 8.190 nan 0.000 0.429 229 V N 8.177 128.090 119.914 -0.001 0.000 2.357 229 V HA 0.507 4.627 4.120 0.000 0.000 0.284 229 V C -0.136 175.938 176.094 -0.033 0.000 1.018 229 V CA -0.354 61.935 62.300 -0.018 0.000 0.841 229 V CB 1.468 33.286 31.823 -0.007 0.000 0.991 229 V HN 0.727 nan 8.190 nan 0.000 0.437 230 I N 4.786 125.314 120.570 -0.070 0.000 2.328 230 I HA 0.694 4.864 4.170 0.000 0.000 0.287 230 I C 0.375 176.446 176.117 -0.076 0.000 1.012 230 I CA -0.169 61.072 61.300 -0.098 0.000 1.195 230 I CB 1.356 39.246 38.000 -0.184 0.000 1.350 230 I HN 0.647 nan 8.210 nan 0.000 0.464 231 A N 4.755 127.556 122.820 -0.032 0.000 2.343 231 A HA 0.720 5.040 4.320 0.000 0.000 0.316 231 A C 0.000 177.596 177.584 0.020 0.000 1.104 231 A CA -0.582 51.463 52.037 0.013 0.000 0.768 231 A CB 1.156 20.193 19.000 0.061 0.000 1.213 231 A HN 0.677 nan 8.150 nan 0.000 0.456 232 S N 1.316 117.036 115.700 0.033 0.000 2.565 232 S HA 0.661 5.131 4.470 0.000 0.000 0.274 232 S C -0.572 174.076 174.600 0.081 0.000 1.309 232 S CA -0.417 57.813 58.200 0.050 0.000 1.043 232 S CB 1.133 64.366 63.200 0.056 0.000 0.939 232 S HN 1.404 nan 8.310 nan 0.000 0.504 233 L N 2.269 123.542 121.223 0.084 0.000 2.541 233 L HA 0.523 4.863 4.340 0.000 0.000 0.266 233 L C -1.643 175.276 176.870 0.083 0.000 0.966 233 L CA -0.427 54.464 54.840 0.086 0.000 0.871 233 L CB 1.498 43.608 42.059 0.084 0.000 1.232 233 L HN 0.761 nan 8.230 nan 0.000 0.408 234 N N 6.491 125.234 118.700 0.072 0.000 2.408 234 N HA 0.447 5.188 4.740 0.000 0.000 0.257 234 N C -1.868 173.673 175.510 0.051 0.000 1.064 234 N CA -1.170 51.917 53.050 0.063 0.000 0.952 234 N CB 1.338 39.856 38.487 0.052 0.000 1.093 234 N HN 0.424 nan 8.380 nan 0.000 0.490 235 P HA -0.064 nan 4.420 nan 0.000 0.219 235 P C -0.281 177.035 177.300 0.027 0.000 1.150 235 P CA 0.738 63.860 63.100 0.037 0.000 0.814 235 P CB -0.164 31.556 31.700 0.033 0.000 0.787 236 T N -1.208 113.360 114.554 0.023 0.000 2.642 236 T HA 0.185 4.535 4.350 0.000 0.000 0.258 236 T C 0.237 174.946 174.700 0.014 0.000 1.022 236 T CA 0.071 62.180 62.100 0.015 0.000 1.266 236 T CB -1.050 67.826 68.868 0.013 0.000 0.987 236 T HN 0.123 nan 8.240 nan 0.000 0.518 237 S N 3.239 118.946 115.700 0.012 0.000 2.188 237 S HA 0.090 4.560 4.470 0.000 0.000 0.261 237 S C -0.889 173.717 174.600 0.011 0.000 0.745 237 S CA -0.881 57.326 58.200 0.011 0.000 0.907 237 S CB -0.193 63.016 63.200 0.015 0.000 1.276 237 S HN 0.713 nan 8.310 nan 0.000 0.393 238 N N 3.942 122.646 118.700 0.007 0.000 2.971 238 N HA 0.133 4.873 4.740 0.000 0.000 0.294 238 N C -0.867 174.647 175.510 0.007 0.000 1.210 238 N CA 0.255 53.309 53.050 0.006 0.000 1.157 238 N CB 0.443 38.932 38.487 0.004 0.000 1.450 238 N HN 0.620 nan 8.380 nan 0.000 0.527 239 D N 1.000 121.406 120.400 0.010 0.000 2.381 239 D HA 0.020 4.660 4.640 0.000 0.000 0.245 239 D C 0.593 176.901 176.300 0.013 0.000 1.297 239 D CA -0.530 53.476 54.000 0.010 0.000 0.931 239 D CB 0.444 41.251 40.800 0.011 0.000 1.334 239 D HN 0.241 nan 8.370 nan 0.000 0.535 240 D N 1.597 122.004 120.400 0.012 0.000 2.421 240 D HA -0.223 4.417 4.640 0.000 0.000 0.223 240 D C 1.206 177.516 176.300 0.017 0.000 0.979 240 D CA 0.277 54.285 54.000 0.014 0.000 0.959 240 D CB 0.556 41.362 40.800 0.011 0.000 0.874 240 D HN 0.270 nan 8.370 nan 0.000 0.513 241 K N 0.488 120.898 120.400 0.017 0.000 2.098 241 K HA 0.100 4.420 4.320 0.000 0.000 0.203 241 K C 2.136 178.752 176.600 0.027 0.000 1.051 241 K CA 0.065 56.364 56.287 0.019 0.000 0.957 241 K CB -0.054 32.455 32.500 0.015 0.000 0.738 241 K HN 0.290 nan 8.250 nan 0.000 0.447 242 I N -0.023 120.564 120.570 0.027 0.000 2.429 242 I HA -0.152 4.018 4.170 0.000 0.000 0.247 242 I C 2.027 178.165 176.117 0.036 0.000 1.099 242 I CA 0.390 61.711 61.300 0.034 0.000 1.422 242 I CB 0.097 38.115 38.000 0.031 0.000 1.112 242 I HN -0.180 nan 8.210 nan 0.000 0.430 243 V N 1.262 121.193 119.914 0.029 0.000 2.469 243 V HA -0.243 3.877 4.120 0.000 0.000 0.251 243 V C 2.272 178.384 176.094 0.030 0.000 1.064 243 V CA 1.933 64.250 62.300 0.028 0.000 1.066 243 V CB -0.551 31.284 31.823 0.021 0.000 0.667 243 V HN 0.441 nan 8.190 nan 0.000 0.461 244 E N -0.560 119.658 120.200 0.030 0.000 2.285 244 E HA -0.068 4.282 4.350 0.000 0.000 0.194 244 E C 1.877 178.501 176.600 0.041 0.000 0.997 244 E CA 0.707 57.126 56.400 0.032 0.000 0.845 244 E CB -0.130 29.586 29.700 0.028 0.000 0.782 244 E HN 0.542 nan 8.360 nan 0.000 0.491 245 L N 0.239 121.490 121.223 0.047 0.000 2.240 245 L HA -0.038 4.302 4.340 0.000 0.000 0.211 245 L C 2.026 178.932 176.870 0.060 0.000 1.106 245 L CA 0.951 55.828 54.840 0.061 0.000 0.793 245 L CB -0.182 41.918 42.059 0.069 0.000 0.927 245 L HN -0.138 nan 8.230 nan 0.000 0.446 246 V N -0.414 119.531 119.914 0.053 0.000 2.379 246 V HA -0.229 3.891 4.120 0.000 0.000 0.245 246 V C 2.484 178.605 176.094 0.045 0.000 1.044 246 V CA 1.731 64.062 62.300 0.052 0.000 1.036 246 V CB -0.460 31.392 31.823 0.048 0.000 0.664 246 V HN 0.433 nan 8.190 nan 0.000 0.453 247 K N -0.283 120.140 120.400 0.039 0.000 2.097 247 K HA -0.199 4.121 4.320 0.000 0.000 0.205 247 K C 2.181 178.801 176.600 0.034 0.000 1.050 247 K CA 1.430 57.736 56.287 0.033 0.000 0.938 247 K CB -0.107 32.409 32.500 0.027 0.000 0.718 247 K HN 0.279 nan 8.250 nan 0.000 0.442 248 E N 1.086 121.309 120.200 0.040 0.000 2.072 248 E HA -0.071 4.280 4.350 0.000 0.000 0.190 248 E C 1.762 178.386 176.600 0.039 0.000 0.982 248 E CA 1.298 57.723 56.400 0.041 0.000 0.803 248 E CB -0.136 29.595 29.700 0.053 0.000 0.755 248 E HN 0.266 nan 8.360 nan 0.000 0.453 249 A N -0.225 122.621 122.820 0.044 0.000 1.930 249 A HA -0.123 4.198 4.320 0.000 0.000 0.217 249 A C 2.373 179.976 177.584 0.032 0.000 1.175 249 A CA 1.830 53.890 52.037 0.039 0.000 0.627 249 A CB -0.548 18.482 19.000 0.050 0.000 0.815 249 A HN 0.258 nan 8.150 nan 0.000 0.443 250 S N -1.071 114.650 115.700 0.035 0.000 2.428 250 S HA -0.075 4.395 4.470 0.000 0.000 0.230 250 S C 2.011 176.623 174.600 0.020 0.000 1.014 250 S CA 1.119 59.337 58.200 0.030 0.000 0.957 250 S CB -0.193 63.027 63.200 0.034 0.000 0.784 250 S HN 0.686 nan 8.310 nan 0.000 0.499 251 R N 1.015 121.527 120.500 0.021 0.000 2.066 251 R HA 0.106 4.446 4.340 0.000 0.000 0.224 251 R C 1.481 177.789 176.300 0.012 0.000 1.122 251 R CA 1.467 57.576 56.100 0.015 0.000 0.974 251 R CB -0.089 30.221 30.300 0.017 0.000 0.871 251 R HN 0.264 nan 8.270 nan 0.000 0.435 252 S N -0.309 115.401 115.700 0.016 0.000 2.505 252 S HA 0.157 4.627 4.470 0.000 0.000 0.216 252 S C 0.551 175.156 174.600 0.008 0.000 1.018 252 S CA -0.106 58.102 58.200 0.014 0.000 0.911 252 S CB 0.502 63.715 63.200 0.022 0.000 0.818 252 S HN 0.436 nan 8.310 nan 0.000 0.497 253 N N 0.866 119.570 118.700 0.008 0.000 2.184 253 N HA 0.225 4.965 4.740 0.000 0.000 0.206 253 N C -0.758 174.756 175.510 0.006 0.000 1.151 253 N CA -0.037 53.014 53.050 0.000 0.000 0.878 253 N CB 0.822 39.304 38.487 -0.008 0.000 1.014 253 N HN -0.003 nan 8.380 nan 0.000 0.512 254 S N -0.705 115.000 115.700 0.009 0.000 2.472 254 S HA 0.237 4.708 4.470 0.000 0.000 0.303 254 S C 0.864 175.466 174.600 0.002 0.000 1.099 254 S CA -0.688 57.518 58.200 0.010 0.000 1.077 254 S CB 1.941 65.149 63.200 0.013 0.000 1.031 254 S HN 0.065 nan 8.310 nan 0.000 0.487 255 T N 1.955 116.512 114.554 0.005 0.000 2.896 255 T HA 0.071 4.421 4.350 0.000 0.000 0.263 255 T C 0.560 175.248 174.700 -0.020 0.000 1.050 255 T CA 0.793 62.889 62.100 -0.007 0.000 1.140 255 T CB 0.081 68.956 68.868 0.011 0.000 0.877 255 T HN 0.516 nan 8.240 nan 0.000 0.457 256 S N 0.192 115.891 115.700 -0.002 0.000 2.569 256 S HA 0.727 5.198 4.470 0.000 0.000 0.280 256 S C -1.546 173.056 174.600 0.002 0.000 1.111 256 S CA -0.819 57.377 58.200 -0.005 0.000 0.887 256 S CB 2.452 65.669 63.200 0.028 0.000 1.095 256 S HN 0.213 nan 8.310 nan 0.000 0.476 257 L N 2.223 123.443 121.223 -0.005 0.000 2.385 257 L HA 0.752 5.092 4.340 0.000 0.000 0.273 257 L C -1.590 175.289 176.870 0.016 0.000 0.990 257 L CA -0.444 54.402 54.840 0.010 0.000 0.821 257 L CB 1.730 43.794 42.059 0.010 0.000 1.279 257 L HN 0.484 nan 8.230 nan 0.000 0.412 258 V N 6.655 126.595 119.914 0.043 0.000 2.378 258 V HA 0.520 4.640 4.120 0.000 0.000 0.288 258 V C -0.316 175.914 176.094 0.225 0.000 1.016 258 V CA -0.406 61.943 62.300 0.082 0.000 0.840 258 V CB 1.411 33.227 31.823 -0.013 0.000 0.994 258 V HN 0.702 nan 8.190 nan 0.000 0.431 259 I N 4.428 125.157 120.570 0.265 0.000 2.545 259 I HA 0.564 4.734 4.170 0.000 0.000 0.292 259 I C 0.639 176.846 176.117 0.150 0.000 1.040 259 I CA -0.185 61.261 61.300 0.243 0.000 1.068 259 I CB 2.319 40.373 38.000 0.090 0.000 1.251 259 I HN 0.747 nan 8.210 nan 0.000 0.424 260 S N 4.206 119.810 115.700 -0.161 0.000 2.584 260 S HA 0.424 4.895 4.470 0.000 0.000 0.270 260 S C 0.179 174.556 174.600 -0.371 0.000 1.346 260 S CA -0.101 57.643 58.200 -0.760 0.000 1.018 260 S CB 1.176 63.724 63.200 -1.086 0.000 0.899 260 S HN 0.762 nan 8.310 nan 0.000 0.542 261 T N -1.876 112.446 114.554 -0.386 0.000 2.762 261 T HA 0.447 4.797 4.350 0.000 0.000 0.272 261 T C 0.209 174.800 174.700 -0.183 0.000 0.982 261 T CA -0.656 61.319 62.100 -0.208 0.000 1.013 261 T CB 0.435 69.215 68.868 -0.148 0.000 1.309 261 T HN 0.366 nan 8.240 nan 0.000 0.572 262 D N 0.023 120.354 120.400 -0.115 0.000 2.178 262 D HA 0.031 4.671 4.640 0.000 0.000 0.201 262 D C 0.608 176.856 176.300 -0.086 0.000 0.980 262 D CA 0.855 54.804 54.000 -0.086 0.000 0.842 262 D CB -0.254 40.513 40.800 -0.055 0.000 0.948 262 D HN 0.323 nan 8.370 nan 0.000 0.472 263 V N 2.597 122.455 119.914 -0.094 0.000 2.364 263 V HA 0.069 4.190 4.120 0.000 0.000 0.272 263 V C -0.166 175.864 176.094 -0.106 0.000 1.036 263 V CA -0.865 61.391 62.300 -0.073 0.000 0.880 263 V CB 1.416 33.214 31.823 -0.042 0.000 0.991 263 V HN -0.071 nan 8.190 nan 0.000 0.460 264 D N 3.990 124.346 120.400 -0.073 0.000 2.493 264 D HA 0.341 4.981 4.640 0.000 0.000 0.240 264 D C 1.261 177.540 176.300 -0.033 0.000 1.142 264 D CA 1.751 55.712 54.000 -0.065 0.000 0.872 264 D CB 1.012 41.809 40.800 -0.005 0.000 1.173 264 D HN 0.935 nan 8.370 nan 0.000 0.467 265 G N 2.170 110.945 108.800 -0.041 0.000 2.225 265 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 0.368 175.304 174.900 0.060 0.000 0.988 265 G CA 0.335 45.469 45.100 0.056 0.000 0.625 265 G HN 0.599 nan 8.290 nan 0.000 0.527 266 E N -0.325 119.807 120.200 -0.113 0.000 2.191 266 E HA 0.581 4.931 4.350 0.000 0.000 0.278 266 E C -0.778 175.682 176.600 -0.235 0.000 0.972 266 E CA -1.102 55.271 56.400 -0.044 0.000 0.804 266 E CB 0.798 30.475 29.700 -0.039 0.000 1.110 266 E HN 0.279 nan 8.360 nan 0.000 0.394 267 W N 1.717 123.002 121.300 -0.026 0.000 2.950 267 W HA 0.348 5.008 4.660 0.000 0.000 0.340 267 W C -0.635 175.851 176.519 -0.055 0.000 1.139 267 W CA -0.615 56.708 57.345 -0.036 0.000 1.188 267 W CB 1.526 30.962 29.460 -0.040 0.000 1.426 267 W HN 0.356 nan 8.180 nan 0.000 0.531 268 Q N 1.372 121.266 119.800 0.157 0.000 2.316 268 Q HA 0.634 4.974 4.340 0.000 0.000 0.264 268 Q C -1.023 174.957 176.000 -0.034 0.000 0.987 268 Q CA -1.062 54.752 55.803 0.019 0.000 0.852 268 Q CB 2.690 31.425 28.738 -0.005 0.000 1.287 268 Q HN 0.222 nan 8.270 nan 0.000 0.448 269 V N 3.824 123.601 119.914 -0.229 0.000 2.384 269 V HA 0.357 4.478 4.120 0.000 0.000 0.287 269 V C -0.741 175.204 176.094 -0.248 0.000 1.020 269 V CA -0.788 61.336 62.300 -0.294 0.000 0.850 269 V CB 1.384 32.817 31.823 -0.649 0.000 0.987 269 V HN 0.558 nan 8.190 nan 0.000 0.436 270 L N 4.391 125.537 121.223 -0.127 0.000 2.325 270 L HA 0.615 4.955 4.340 0.000 0.000 0.281 270 L C 0.148 176.962 176.870 -0.093 0.000 1.004 270 L CA -0.075 54.707 54.840 -0.096 0.000 0.823 270 L CB 1.477 43.502 42.059 -0.057 0.000 1.236 270 L HN 0.603 nan 8.230 nan 0.000 0.415 271 T N 3.170 117.652 114.554 -0.120 0.000 2.792 271 T HA 0.467 4.817 4.350 0.000 0.000 0.280 271 T C 0.344 174.909 174.700 -0.225 0.000 0.990 271 T CA -0.664 61.340 62.100 -0.159 0.000 0.960 271 T CB 1.456 70.204 68.868 -0.199 0.000 0.939 271 T HN 0.317 nan 8.240 nan 0.000 0.439 272 R N 2.077 122.461 120.500 -0.192 0.000 2.248 272 R HA 0.223 4.564 4.340 0.000 0.000 0.328 272 R C 1.557 177.647 176.300 -0.350 0.000 1.067 272 R CA -0.141 55.837 56.100 -0.203 0.000 0.924 272 R CB 0.408 30.636 30.300 -0.119 0.000 1.013 272 R HN 0.805 nan 8.270 nan 0.000 0.454 273 T N -0.742 113.526 114.554 -0.478 0.000 3.088 273 T HA 0.201 4.551 4.350 0.000 0.000 0.259 273 T C 0.885 175.359 174.700 -0.377 0.000 1.122 273 T CA 0.319 61.955 62.100 -0.773 0.000 1.095 273 T CB 0.434 68.738 68.868 -0.940 0.000 0.930 273 T HN 0.670 nan 8.240 nan 0.000 0.508 274 G N 0.322 108.997 108.800 -0.207 0.000 2.321 274 G HA2 0.302 4.262 3.960 0.000 0.000 0.298 274 G HA3 0.302 4.262 3.960 0.000 0.000 0.298 274 G C -1.747 173.114 174.900 -0.066 0.000 1.385 274 G CA -0.986 44.046 45.100 -0.113 0.000 0.856 274 G HN 0.301 nan 8.290 nan 0.000 0.584 275 E N -0.015 120.157 120.200 -0.047 0.000 2.493 275 E HA 0.377 4.727 4.350 0.000 0.000 0.255 275 E C 1.476 178.077 176.600 0.002 0.000 0.999 275 E CA 1.268 57.658 56.400 -0.017 0.000 0.934 275 E CB -0.043 29.650 29.700 -0.011 0.000 0.940 275 E HN 2.151 nan 8.360 nan 0.000 0.473 276 G N 3.883 112.695 108.800 0.019 0.000 2.189 276 G HA2 -0.295 3.666 3.960 0.000 0.000 0.267 276 G HA3 -0.295 3.666 3.960 0.000 0.000 0.267 276 G C 0.256 175.177 174.900 0.035 0.000 0.975 276 G CA 0.649 45.775 45.100 0.043 0.000 0.644 276 G HN 0.463 nan 8.290 nan 0.000 0.537 277 L N -0.497 120.735 121.223 0.014 0.000 2.448 277 L HA 0.533 4.874 4.340 0.000 0.000 0.258 277 L C 1.067 177.937 176.870 0.001 0.000 1.104 277 L CA -1.036 53.821 54.840 0.029 0.000 0.800 277 L CB 0.517 42.595 42.059 0.033 0.000 1.241 277 L HN 0.139 nan 8.230 nan 0.000 0.472 278 Q N 0.337 120.148 119.800 0.018 0.000 2.354 278 Q HA 0.274 4.614 4.340 0.000 0.000 0.244 278 Q C -0.648 175.316 176.000 -0.060 0.000 0.969 278 Q CA -0.339 55.461 55.803 -0.004 0.000 0.885 278 Q CB 1.079 29.834 28.738 0.028 0.000 1.241 278 Q HN 0.348 nan 8.270 nan 0.000 0.461 279 R N 1.528 121.992 120.500 -0.060 0.000 2.441 279 R HA 0.369 4.709 4.340 0.000 0.000 0.284 279 R C -0.408 175.847 176.300 -0.075 0.000 1.070 279 R CA -0.179 55.865 56.100 -0.093 0.000 1.047 279 R CB 0.553 30.814 30.300 -0.066 0.000 1.016 279 R HN 0.468 nan 8.270 nan 0.000 0.477 280 L N 0.260 121.421 121.223 -0.104 0.000 2.331 280 L HA 0.569 4.909 4.340 0.000 0.000 0.268 280 L C 0.316 177.164 176.870 -0.037 0.000 1.015 280 L CA -0.665 54.148 54.840 -0.045 0.000 0.807 280 L CB 2.056 44.093 42.059 -0.037 0.000 1.293 280 L HN 0.531 nan 8.230 nan 0.000 0.451 281 T N -0.053 114.504 114.554 0.005 0.000 2.956 281 T HA 0.514 4.864 4.350 0.000 0.000 0.312 281 T C -1.539 173.182 174.700 0.036 0.000 1.151 281 T CA -0.490 61.595 62.100 -0.026 0.000 1.024 281 T CB 0.844 69.698 68.868 -0.025 0.000 1.140 281 T HN 0.852 nan 8.240 nan 0.000 0.473 282 H N 0.493 119.498 119.070 -0.109 0.000 3.017 282 H HA 0.620 5.176 4.556 0.000 0.000 0.346 282 H C -1.542 173.729 175.328 -0.095 0.000 1.286 282 H CA -0.759 55.197 56.048 -0.153 0.000 1.120 282 H CB 1.307 30.792 29.762 -0.461 0.000 1.860 282 H HN 0.514 nan 8.280 nan 0.000 0.542 283 T N 1.886 116.497 114.554 0.094 0.000 2.918 283 T HA 0.466 4.816 4.350 0.000 0.000 0.286 283 T C -0.562 174.247 174.700 0.182 0.000 1.026 283 T CA -0.678 61.475 62.100 0.088 0.000 1.031 283 T CB 1.287 70.209 68.868 0.089 0.000 1.046 283 T HN 0.247 nan 8.240 nan 0.000 0.479 284 L N 2.922 124.255 121.223 0.183 0.000 2.386 284 L HA 0.506 4.846 4.340 0.000 0.000 0.271 284 L C -0.534 176.447 176.870 0.185 0.000 0.993 284 L CA -0.604 54.365 54.840 0.215 0.000 0.819 284 L CB 2.023 44.206 42.059 0.206 0.000 1.294 284 L HN 0.506 nan 8.230 nan 0.000 0.414 285 Q N 1.750 121.625 119.800 0.126 0.000 2.306 285 Q HA 0.814 5.154 4.340 0.000 0.000 0.265 285 Q C -0.282 175.583 176.000 -0.226 0.000 1.022 285 Q CA -0.486 55.337 55.803 0.033 0.000 0.853 285 Q CB 2.339 31.143 28.738 0.110 0.000 1.327 285 Q HN 0.754 nan 8.270 nan 0.000 0.449 286 T N -2.282 112.087 114.554 -0.309 0.000 2.864 286 T HA 0.865 5.215 4.350 0.000 0.000 0.299 286 T C -0.611 173.849 174.700 -0.400 0.000 1.166 286 T CA -0.706 61.111 62.100 -0.472 0.000 1.007 286 T CB 1.714 70.473 68.868 -0.181 0.000 1.219 286 T HN 0.612 nan 8.240 nan 0.000 0.506 287 S N -0.061 115.456 115.700 -0.306 0.000 2.565 287 S HA 0.660 5.130 4.470 0.000 0.000 0.269 287 S C -1.890 172.647 174.600 -0.104 0.000 1.153 287 S CA -1.047 57.117 58.200 -0.060 0.000 0.835 287 S CB 0.728 64.056 63.200 0.212 0.000 1.122 287 S HN 0.748 nan 8.310 nan 0.000 0.462 288 Y N 0.587 120.935 120.300 0.080 0.000 2.334 288 Y HA 0.708 5.258 4.550 0.000 0.000 0.328 288 Y C 1.209 177.142 175.900 0.055 0.000 1.130 288 Y CA 0.451 58.590 58.100 0.064 0.000 1.163 288 Y CB 1.684 40.177 38.460 0.055 0.000 1.207 288 Y HN 1.107 nan 8.280 nan 0.000 0.471 289 G N 0.904 109.832 108.800 0.214 0.000 3.008 289 G HA2 0.329 4.289 3.960 0.000 0.000 0.181 289 G HA3 0.329 4.289 3.960 0.000 0.000 0.181 289 G C -0.827 174.115 174.900 0.071 0.000 1.309 289 G CA -0.826 44.342 45.100 0.113 0.000 1.009 289 G HN 0.553 nan 8.290 nan 0.000 0.584 290 E N 0.229 120.418 120.200 -0.018 0.000 2.390 290 E HA 0.165 4.516 4.350 0.000 0.000 0.261 290 E C -0.350 176.194 176.600 -0.094 0.000 1.076 290 E CA -0.271 56.026 56.400 -0.172 0.000 0.905 290 E CB 0.292 29.771 29.700 -0.368 0.000 0.984 290 E HN 0.487 nan 8.360 nan 0.000 0.427 291 H N 0.962 120.055 119.070 0.038 0.000 2.713 291 H HA -0.163 4.393 4.556 0.000 0.000 0.311 291 H C 0.061 175.420 175.328 0.052 0.000 1.175 291 H CA 0.679 56.744 56.048 0.029 0.000 1.143 291 H CB -2.120 27.655 29.762 0.022 0.000 1.434 291 H HN 0.597 nan 8.280 nan 0.000 0.418 292 S N -2.891 112.903 115.700 0.156 0.000 3.521 292 S HA -0.181 4.289 4.470 0.000 0.000 0.328 292 S C 0.779 175.576 174.600 0.328 0.000 1.165 292 S CA 0.702 59.034 58.200 0.219 0.000 0.941 292 S CB -1.230 62.038 63.200 0.114 0.000 0.951 292 S HN 0.393 nan 8.310 nan 0.000 0.539 293 V N 1.827 121.881 119.914 0.233 0.000 2.470 293 V HA 0.332 4.452 4.120 0.000 0.000 0.276 293 V C 0.348 176.518 176.094 0.127 0.000 1.040 293 V CA -0.217 62.176 62.300 0.155 0.000 1.008 293 V CB 1.145 33.033 31.823 0.109 0.000 0.990 293 V HN 0.443 nan 8.190 nan 0.000 0.477 294 L N 5.787 127.026 121.223 0.026 0.000 2.357 294 L HA 0.585 4.925 4.340 0.000 0.000 0.273 294 L C 0.319 177.132 176.870 -0.096 0.000 1.080 294 L CA 0.753 55.498 54.840 -0.158 0.000 0.803 294 L CB 1.829 43.696 42.059 -0.320 0.000 1.174 294 L HN 0.673 nan 8.230 nan 0.000 0.443 295 T N 5.476 119.978 114.554 -0.087 0.000 2.824 295 T HA 0.534 4.884 4.350 0.000 0.000 0.282 295 T C -0.266 174.417 174.700 -0.028 0.000 0.993 295 T CA -0.234 61.870 62.100 0.006 0.000 0.967 295 T CB 0.866 69.804 68.868 0.116 0.000 0.960 295 T HN 0.380 nan 8.240 nan 0.000 0.441 296 I N 4.326 124.921 120.570 0.043 0.000 2.325 296 I HA 0.222 4.392 4.170 0.000 0.000 0.291 296 I C 0.273 176.553 176.117 0.272 0.000 1.019 296 I CA -0.826 60.522 61.300 0.080 0.000 1.302 296 I CB 0.504 38.598 38.000 0.157 0.000 1.401 296 I HN 0.534 nan 8.210 nan 0.000 0.485 297 H N 4.865 124.017 119.070 0.137 0.000 2.732 297 H HA 0.162 4.718 4.556 0.000 0.000 0.351 297 H C 0.780 176.149 175.328 0.069 0.000 1.090 297 H CA -0.211 55.894 56.048 0.095 0.000 1.431 297 H CB 0.769 30.575 29.762 0.074 0.000 1.447 297 H HN 0.564 nan 8.280 nan 0.000 0.582 298 T N 0.847 115.466 114.554 0.109 0.000 3.440 298 T HA -0.013 4.337 4.350 0.000 0.000 0.209 298 T C 1.221 175.905 174.700 -0.025 0.000 0.906 298 T CA 0.369 62.428 62.100 -0.068 0.000 1.757 298 T CB -0.011 68.743 68.868 -0.190 0.000 1.568 298 T HN 0.556 nan 8.240 nan 0.000 0.454 307 A N 2.039 124.887 122.820 0.047 0.000 2.354 307 A HA 0.696 5.016 4.320 0.000 0.000 0.269 307 A C 0.195 177.790 177.584 0.019 0.000 1.109 307 A CA 0.364 52.421 52.037 0.033 0.000 0.800 307 A CB 0.857 19.882 19.000 0.041 0.000 1.045 307 A HN 0.497 nan 8.150 nan 0.000 0.489 308 S N 1.117 116.821 115.700 0.006 0.000 2.634 308 S HA 0.866 5.336 4.470 0.000 0.000 0.296 308 S C 0.108 174.708 174.600 0.000 0.000 1.104 308 S CA -0.152 58.050 58.200 0.002 0.000 0.920 308 S CB 1.556 64.753 63.200 -0.005 0.000 1.111 308 S HN 1.470 nan 8.310 nan 0.000 0.493 309 G N 0.268 109.069 108.800 0.001 0.000 2.509 309 G HA2 0.486 4.446 3.960 0.000 0.000 0.328 309 G HA3 0.486 4.446 3.960 0.000 0.000 0.328 309 G C 0.195 175.094 174.900 -0.001 0.000 1.194 309 G CA -0.867 44.234 45.100 0.001 0.000 0.967 309 G HN 0.653 nan 8.290 nan 0.000 0.488 310 K N 0.315 120.715 120.400 -0.000 0.000 2.113 310 K HA -0.092 4.228 4.320 0.000 0.000 0.208 310 K C 2.707 179.307 176.600 0.000 0.000 1.047 310 K CA 1.907 58.193 56.287 -0.000 0.000 0.928 310 K CB -0.460 32.041 32.500 0.002 0.000 0.716 310 K HN 0.486 nan 8.250 nan 0.000 0.446 311 A N 0.684 123.505 122.820 0.001 0.000 1.865 311 A HA -0.186 4.134 4.320 0.000 0.000 0.217 311 A C 2.186 179.770 177.584 0.000 0.000 1.191 311 A CA 1.882 53.920 52.037 0.001 0.000 0.623 311 A CB -0.753 18.248 19.000 0.002 0.000 0.826 311 A HN 0.288 nan 8.150 nan 0.000 0.444 312 I N -0.815 119.754 120.570 -0.001 0.000 2.208 312 I HA -0.299 3.872 4.170 0.000 0.000 0.245 312 I C 2.836 178.951 176.117 -0.004 0.000 1.097 312 I CA 1.539 62.838 61.300 -0.002 0.000 1.363 312 I CB -0.415 37.584 38.000 -0.002 0.000 1.051 312 I HN 0.392 nan 8.210 nan 0.000 0.413 313 Q N 0.724 120.521 119.800 -0.005 0.000 2.050 313 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 313 Q C 2.279 178.278 176.000 -0.002 0.000 0.980 313 Q CA 2.337 58.137 55.803 -0.006 0.000 0.840 313 Q CB -0.415 28.319 28.738 -0.007 0.000 0.898 313 Q HN 0.446 nan 8.270 nan 0.000 0.424 314 T N 0.625 115.179 114.554 0.000 0.000 2.833 314 T HA -0.077 4.273 4.350 0.000 0.000 0.269 314 T C 1.977 176.678 174.700 0.001 0.000 1.054 314 T CA 1.201 63.302 62.100 0.002 0.000 1.135 314 T CB -0.157 68.713 68.868 0.003 0.000 0.869 314 T HN 0.071 nan 8.240 nan 0.000 0.466 315 V N 1.090 121.003 119.914 -0.001 0.000 2.343 315 V HA -0.134 3.987 4.120 0.000 0.000 0.247 315 V C 2.335 178.426 176.094 -0.004 0.000 1.051 315 V CA 1.322 63.620 62.300 -0.003 0.000 1.036 315 V CB -0.588 31.233 31.823 -0.003 0.000 0.654 315 V HN 0.364 nan 8.190 nan 0.000 0.451 316 I N -0.144 120.424 120.570 -0.004 0.000 2.226 316 I HA -0.180 3.990 4.170 0.000 0.000 0.245 316 I C 2.454 178.570 176.117 -0.001 0.000 1.100 316 I CA 1.520 62.817 61.300 -0.005 0.000 1.374 316 I CB -0.562 37.435 38.000 -0.005 0.000 1.057 316 I HN 0.203 nan 8.210 nan 0.000 0.413 317 K N 0.190 120.592 120.400 0.003 0.000 2.147 317 K HA -0.155 4.166 4.320 0.000 0.000 0.205 317 K C 1.820 178.424 176.600 0.006 0.000 1.049 317 K CA 1.285 57.576 56.287 0.007 0.000 0.936 317 K CB -0.755 31.750 32.500 0.009 0.000 0.722 317 K HN 0.325 nan 8.250 nan 0.000 0.446 318 N N 1.690 120.391 118.700 0.002 0.000 2.192 318 N HA -0.157 4.583 4.740 0.000 0.000 0.188 318 N C 1.095 176.603 175.510 -0.002 0.000 1.013 318 N CA 1.419 54.469 53.050 0.000 0.000 0.863 318 N CB -0.320 38.166 38.487 -0.002 0.000 0.990 318 N HN 0.175 nan 8.380 nan 0.000 0.430 319 D N 0.587 120.983 120.400 -0.006 0.000 2.190 319 D HA -0.147 4.493 4.640 0.000 0.000 0.200 319 D C 0.420 176.715 176.300 -0.008 0.000 0.992 319 D CA 1.043 55.036 54.000 -0.012 0.000 0.854 319 D CB -0.237 40.551 40.800 -0.019 0.000 0.936 319 D HN 0.477 nan 8.370 nan 0.000 0.462 320 E N -0.096 120.104 120.200 0.001 0.000 2.424 320 E HA 0.234 4.584 4.350 0.000 0.000 0.237 320 E C -0.093 176.512 176.600 0.008 0.000 1.381 320 E CA -0.035 56.370 56.400 0.007 0.000 1.587 320 E CB 0.006 29.717 29.700 0.018 0.000 1.398 320 E HN 0.272 nan 8.360 nan 0.000 0.439 321 L N 0.000 121.225 121.223 0.003 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 0.003 0.000 0.813 321 L CB 0.000 42.061 42.059 0.003 0.000 0.961 321 L HN 0.000 nan 8.230 nan 0.000 0.502