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 3bb3_1_A DATA FIRST_RESID 7 DATA SEQUENCE EWVGFQQFPA ATQEKLIEFF GKLKQKDMNS MTVLVLGKGG VGKSSTVNSL DATA SEQUENCE IGEQVVRVSP FXXXGLRPVM VSRTMGGFTI NIIDTPGLVE AGYVNHQALE DATA SEQUENCE LIKGFLVNRT IDVLLYVDRL DVYRVDELDK QVVIAITQTF GKEIWCKTLL DATA SEQUENCE VLTHAQFSPP DELSYETFSS KRSDSLLKTI RAGSKMRKQE FEDSAIAVVY DATA SEQUENCE AENSGRCSKN DKDEKALPNG EAWIPNLVKA ITDVATNQRK AIHVD 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.729 176.600 0.214 0.000 1.382 7 E CA 0.000 56.477 56.400 0.129 0.000 0.976 7 E CB 0.000 29.762 29.700 0.103 0.000 0.812 8 W N 6.006 127.327 121.300 0.036 0.000 2.365 8 W HA 0.237 4.898 4.660 0.002 0.000 0.371 8 W C 0.623 177.189 176.519 0.079 0.000 1.006 8 W CA -0.640 56.742 57.345 0.063 0.000 1.528 8 W CB 0.189 29.697 29.460 0.080 0.000 1.497 8 W HN 0.438 nan 8.180 nan 0.000 0.367 9 V N 6.296 126.392 119.914 0.303 0.000 2.515 9 V HA -0.079 4.042 4.120 0.002 0.000 0.250 9 V C 1.929 178.022 176.094 -0.001 0.000 1.058 9 V CA 2.742 65.112 62.300 0.116 0.000 1.064 9 V CB -0.761 31.110 31.823 0.081 0.000 0.675 9 V HN 0.569 nan 8.190 nan 0.000 0.461 10 G N -1.046 107.786 108.800 0.054 0.000 2.462 10 G HA2 -0.304 3.658 3.960 0.002 0.000 0.220 10 G HA3 -0.304 3.658 3.960 0.002 0.000 0.220 10 G C 1.469 175.927 174.900 -0.736 0.000 1.121 10 G CA 1.028 45.995 45.100 -0.222 0.000 0.758 10 G HN 0.595 nan 8.290 nan 0.000 0.559 11 F N 1.367 120.701 119.950 -1.027 0.000 2.325 11 F HA 0.013 4.541 4.527 0.001 0.000 0.299 11 F C 2.876 178.402 175.800 -0.455 0.000 1.090 11 F CA 1.366 58.807 58.000 -0.931 0.000 1.392 11 F CB 0.147 38.511 39.000 -1.060 0.000 1.053 11 F HN 0.264 nan 8.300 nan 0.000 0.521 12 Q N -0.734 118.937 119.800 -0.215 0.000 2.389 12 Q HA -0.079 4.263 4.340 0.002 0.000 0.204 12 Q C 1.410 177.288 176.000 -0.205 0.000 0.944 12 Q CA 0.635 56.349 55.803 -0.148 0.000 0.908 12 Q CB -0.170 28.535 28.738 -0.056 0.000 1.002 12 Q HN 0.458 nan 8.270 nan 0.000 0.493 13 Q N -0.208 119.409 119.800 -0.305 0.000 2.360 13 Q HA 0.114 4.456 4.340 0.002 0.000 0.202 13 Q C -0.269 175.563 176.000 -0.281 0.000 0.915 13 Q CA 0.170 55.811 55.803 -0.271 0.000 0.943 13 Q CB 0.350 28.925 28.738 -0.271 0.000 1.064 13 Q HN 0.237 nan 8.270 nan 0.000 0.511 14 F N 2.326 122.091 119.950 -0.307 0.000 2.410 14 F HA 0.252 4.780 4.527 0.001 0.000 0.334 14 F C -1.591 174.031 175.800 -0.298 0.000 1.134 14 F CA -2.738 55.053 58.000 -0.347 0.000 1.227 14 F CB -0.419 38.252 39.000 -0.548 0.000 1.194 14 F HN -0.123 nan 8.300 nan 0.000 0.571 15 P HA 0.032 nan 4.420 nan 0.000 0.267 15 P C -0.001 177.211 177.300 -0.147 0.000 1.201 15 P CA 0.333 63.376 63.100 -0.095 0.000 0.775 15 P CB 0.501 32.138 31.700 -0.106 0.000 0.854 16 A N 2.831 125.574 122.820 -0.127 0.000 1.917 16 A HA -0.207 4.114 4.320 0.002 0.000 0.219 16 A C 2.082 179.571 177.584 -0.159 0.000 1.182 16 A CA 2.306 54.263 52.037 -0.134 0.000 0.633 16 A CB -1.647 17.296 19.000 -0.096 0.000 0.819 16 A HN 0.570 nan 8.150 nan 0.000 0.448 17 A N -1.589 121.140 122.820 -0.152 0.000 2.067 17 A HA 0.069 4.390 4.320 0.002 0.000 0.217 17 A C 2.177 179.626 177.584 -0.226 0.000 1.156 17 A CA 1.852 53.790 52.037 -0.164 0.000 0.683 17 A CB -0.818 18.106 19.000 -0.127 0.000 0.808 17 A HN 0.426 nan 8.150 nan 0.000 0.455 18 T N 0.348 114.735 114.554 -0.277 0.000 2.812 18 T HA -0.132 4.220 4.350 0.002 0.000 0.264 18 T C 2.017 176.426 174.700 -0.486 0.000 1.042 18 T CA 1.657 63.515 62.100 -0.404 0.000 1.140 18 T CB -0.194 68.348 68.868 -0.544 0.000 0.870 18 T HN 0.674 nan 8.240 nan 0.000 0.445 19 Q N 0.895 120.400 119.800 -0.491 0.000 2.083 19 Q HA -0.065 4.276 4.340 0.002 0.000 0.198 19 Q C 2.302 178.156 176.000 -0.244 0.000 0.969 19 Q CA 1.056 56.526 55.803 -0.554 0.000 0.838 19 Q CB -0.161 28.188 28.738 -0.647 0.000 0.900 19 Q HN 0.563 nan 8.270 nan 0.000 0.436 20 E N 1.210 121.275 120.200 -0.225 0.000 2.065 20 E HA -0.249 4.102 4.350 0.002 0.000 0.201 20 E C 1.915 178.339 176.600 -0.294 0.000 1.016 20 E CA 1.495 57.778 56.400 -0.195 0.000 0.818 20 E CB 0.102 29.698 29.700 -0.174 0.000 0.749 20 E HN 0.137 nan 8.360 nan 0.000 0.453 21 K N 0.117 120.284 120.400 -0.388 0.000 2.001 21 K HA -0.063 4.258 4.320 0.002 0.000 0.208 21 K C 2.086 178.177 176.600 -0.848 0.000 1.048 21 K CA 0.766 56.651 56.287 -0.671 0.000 0.932 21 K CB -0.097 32.093 32.500 -0.516 0.000 0.715 21 K HN 0.053 nan 8.250 nan 0.000 0.437 22 L N 0.742 121.668 121.223 -0.494 0.000 2.013 22 L HA -0.253 4.088 4.340 0.002 0.000 0.212 22 L C 2.303 178.802 176.870 -0.618 0.000 1.073 22 L CA 1.728 56.266 54.840 -0.504 0.000 0.753 22 L CB -0.675 41.196 42.059 -0.312 0.000 0.890 22 L HN 0.278 nan 8.230 nan 0.000 0.432 23 I N -0.342 120.068 120.570 -0.266 0.000 2.208 23 I HA -0.308 3.863 4.170 0.002 0.000 0.245 23 I C 2.678 178.696 176.117 -0.166 0.000 1.097 23 I CA 1.284 62.501 61.300 -0.137 0.000 1.363 23 I CB -0.334 37.666 38.000 0.000 0.000 1.051 23 I HN 0.349 nan 8.210 nan 0.000 0.413 24 E N 0.808 120.833 120.200 -0.291 0.000 2.153 24 E HA -0.206 4.146 4.350 0.002 0.000 0.194 24 E C 2.104 178.582 176.600 -0.204 0.000 0.988 24 E CA 1.408 57.635 56.400 -0.287 0.000 0.811 24 E CB 0.071 29.518 29.700 -0.421 0.000 0.746 24 E HN 0.398 nan 8.360 nan 0.000 0.466 25 F N -0.461 119.405 119.950 -0.140 0.000 2.270 25 F HA -0.021 4.509 4.527 0.004 0.000 0.295 25 F C 2.059 177.849 175.800 -0.016 0.000 1.087 25 F CA 0.389 58.332 58.000 -0.096 0.000 1.365 25 F CB -0.702 38.221 39.000 -0.130 0.000 1.056 25 F HN 0.030 nan 8.300 nan 0.000 0.506 26 F N 0.652 120.538 119.950 -0.108 0.000 2.146 26 F HA 0.019 4.547 4.527 0.001 0.000 0.298 26 F C 2.639 178.304 175.800 -0.225 0.000 1.096 26 F CA 0.858 58.582 58.000 -0.460 0.000 1.275 26 F CB -1.752 36.942 39.000 -0.510 0.000 1.008 26 F HN 0.008 nan 8.300 nan 0.000 0.480 27 G N -0.508 108.363 108.800 0.119 0.000 2.432 27 G HA2 -0.258 3.703 3.960 0.002 0.000 0.219 27 G HA3 -0.258 3.703 3.960 0.002 0.000 0.219 27 G C 1.854 176.810 174.900 0.093 0.000 1.135 27 G CA 0.553 45.711 45.100 0.097 0.000 0.767 27 G HN 0.216 nan 8.290 nan 0.000 0.550 28 K N 0.249 120.708 120.400 0.099 0.000 2.283 28 K HA 0.122 4.444 4.320 0.002 0.000 0.202 28 K C 2.253 178.918 176.600 0.108 0.000 1.048 28 K CA 0.379 56.728 56.287 0.103 0.000 0.948 28 K CB -0.182 32.397 32.500 0.132 0.000 0.742 28 K HN 0.330 nan 8.250 nan 0.000 0.458 29 L N 0.312 121.608 121.223 0.123 0.000 2.127 29 L HA -0.065 4.276 4.340 0.002 0.000 0.203 29 L C 1.960 178.939 176.870 0.181 0.000 1.080 29 L CA 0.966 55.903 54.840 0.160 0.000 0.768 29 L CB -0.269 41.922 42.059 0.222 0.000 0.924 29 L HN 0.078 nan 8.230 nan 0.000 0.444 30 K N 0.021 120.537 120.400 0.193 0.000 2.574 30 K HA -0.143 4.178 4.320 0.002 0.000 0.193 30 K C 1.578 178.244 176.600 0.110 0.000 1.035 30 K CA 0.680 57.073 56.287 0.177 0.000 0.982 30 K CB 0.074 32.687 32.500 0.188 0.000 0.795 30 K HN 0.449 nan 8.250 nan 0.000 0.491 31 Q N -0.425 119.432 119.800 0.096 0.000 2.317 31 Q HA 0.082 4.423 4.340 0.002 0.000 0.220 31 Q C 0.746 176.783 176.000 0.062 0.000 0.873 31 Q CA 0.133 55.977 55.803 0.069 0.000 0.936 31 Q CB 0.710 29.484 28.738 0.061 0.000 1.105 31 Q HN 0.004 nan 8.270 nan 0.000 0.520 32 K N 0.782 121.225 120.400 0.072 0.000 2.437 32 K HA 0.037 4.358 4.320 0.002 0.000 0.198 32 K C -0.241 176.392 176.600 0.054 0.000 1.024 32 K CA 0.203 56.526 56.287 0.060 0.000 1.148 32 K CB 0.351 32.890 32.500 0.064 0.000 0.860 32 K HN 0.097 nan 8.250 nan 0.000 0.515 33 D N 0.505 120.940 120.400 0.058 0.000 3.012 33 D HA -0.192 4.449 4.640 0.002 0.000 0.222 33 D C -0.469 175.857 176.300 0.043 0.000 1.167 33 D CA 0.780 54.808 54.000 0.046 0.000 0.854 33 D CB -0.695 40.121 40.800 0.027 0.000 1.107 33 D HN 0.292 nan 8.370 nan 0.000 0.421 34 M N 0.278 119.922 119.600 0.073 0.000 2.120 34 M HA 0.127 4.609 4.480 0.002 0.000 0.354 34 M C 1.108 177.450 176.300 0.071 0.000 1.287 34 M CA 0.105 55.443 55.300 0.064 0.000 1.103 34 M CB 0.784 33.453 32.600 0.115 0.000 1.623 34 M HN -0.146 nan 8.290 nan 0.000 0.471 35 N N 1.401 120.040 118.700 -0.101 0.000 2.197 35 N HA 0.125 4.866 4.740 0.002 0.000 0.228 35 N C -0.660 174.399 175.510 -0.751 0.000 1.212 35 N CA 0.024 52.931 53.050 -0.238 0.000 0.883 35 N CB 0.982 39.394 38.487 -0.125 0.000 1.107 35 N HN 0.698 nan 8.380 nan 0.000 0.519 36 S N 0.386 115.620 115.700 -0.777 0.000 2.595 36 S HA 0.709 5.180 4.470 0.002 0.000 0.270 36 S C -1.248 173.075 174.600 -0.461 0.000 1.145 36 S CA -0.856 56.803 58.200 -0.902 0.000 0.825 36 S CB 1.792 64.680 63.200 -0.519 0.000 1.107 36 S HN 0.110 nan 8.310 nan 0.000 0.461 37 M N 0.473 119.886 119.600 -0.311 0.000 2.534 37 M HA 0.601 5.082 4.480 0.002 0.000 0.280 37 M C -1.801 174.464 176.300 -0.058 0.000 1.217 37 M CA -0.461 54.794 55.300 -0.075 0.000 0.893 37 M CB 1.839 34.491 32.600 0.087 0.000 1.730 37 M HN 0.504 nan 8.290 nan 0.000 0.483 38 T N 2.424 116.959 114.554 -0.032 0.000 2.772 38 T HA 0.575 4.927 4.350 0.002 0.000 0.288 38 T C -0.556 174.142 174.700 -0.004 0.000 0.994 38 T CA -0.492 61.593 62.100 -0.025 0.000 0.951 38 T CB 1.231 70.078 68.868 -0.035 0.000 0.933 38 T HN 0.500 nan 8.240 nan 0.000 0.447 39 V N 5.037 124.957 119.914 0.009 0.000 2.350 39 V HA 0.395 4.517 4.120 0.002 0.000 0.276 39 V C -0.022 176.072 176.094 0.001 0.000 1.028 39 V CA -0.967 61.341 62.300 0.013 0.000 0.860 39 V CB 0.997 32.847 31.823 0.045 0.000 0.990 39 V HN 0.656 nan 8.190 nan 0.000 0.453 40 L N 6.818 128.023 121.223 -0.030 0.000 2.326 40 L HA 0.566 4.907 4.340 0.002 0.000 0.278 40 L C -0.190 176.654 176.870 -0.045 0.000 1.092 40 L CA 0.320 55.133 54.840 -0.046 0.000 0.810 40 L CB 1.548 43.535 42.059 -0.120 0.000 1.153 40 L HN 0.447 nan 8.230 nan 0.000 0.439 41 V N 6.994 126.890 119.914 -0.030 0.000 2.334 41 V HA 0.437 4.559 4.120 0.002 0.000 0.281 41 V C 0.011 176.080 176.094 -0.042 0.000 1.016 41 V CA -0.489 61.795 62.300 -0.028 0.000 0.832 41 V CB 1.067 32.884 31.823 -0.009 0.000 0.999 41 V HN 0.613 nan 8.190 nan 0.000 0.439 42 L N 4.185 125.380 121.223 -0.047 0.000 2.342 42 L HA 1.038 5.379 4.340 0.002 0.000 0.271 42 L C 0.474 177.253 176.870 -0.151 0.000 1.008 42 L CA -0.367 54.455 54.840 -0.029 0.000 0.818 42 L CB 2.238 44.326 42.059 0.048 0.000 1.296 42 L HN 0.783 nan 8.230 nan 0.000 0.427 43 G N 1.195 109.909 108.800 -0.142 0.000 2.338 43 G HA2 0.250 4.212 3.960 0.002 0.000 0.295 43 G HA3 0.250 4.212 3.960 0.002 0.000 0.295 43 G C -1.835 172.999 174.900 -0.110 0.000 1.461 43 G CA -0.924 43.990 45.100 -0.310 0.000 0.817 43 G HN 0.439 nan 8.290 nan 0.000 0.556 44 K N -0.263 120.075 120.400 -0.103 0.000 2.180 44 K HA 0.519 4.840 4.320 0.002 0.000 0.251 44 K C 1.039 177.617 176.600 -0.036 0.000 1.014 44 K CA 0.249 56.518 56.287 -0.030 0.000 0.913 44 K CB 0.552 33.046 32.500 -0.011 0.000 1.008 44 K HN 0.714 nan 8.250 nan 0.000 0.490 45 G N -0.819 107.975 108.800 -0.010 0.000 2.544 45 G HA2 0.350 4.312 3.960 0.002 0.000 0.242 45 G HA3 0.350 4.312 3.960 0.002 0.000 0.242 45 G C 0.848 175.742 174.900 -0.011 0.000 1.247 45 G CA -0.014 45.083 45.100 -0.005 0.000 0.840 45 G HN 0.746 nan 8.290 nan 0.000 0.578 46 G N -0.848 107.945 108.800 -0.011 0.000 2.217 46 G HA2 -0.242 3.719 3.960 0.002 0.000 0.246 46 G HA3 -0.242 3.719 3.960 0.002 0.000 0.246 46 G C 1.385 176.286 174.900 0.001 0.000 0.990 46 G CA 1.012 46.106 45.100 -0.009 0.000 0.627 46 G HN 2.007 nan 8.290 nan 0.000 0.522 47 V N -1.225 118.678 119.914 -0.018 0.000 3.217 47 V HA 0.521 4.642 4.120 0.002 0.000 0.264 47 V C 1.842 177.948 176.094 0.020 0.000 1.135 47 V CA 1.684 63.974 62.300 -0.017 0.000 1.142 47 V CB -0.292 31.483 31.823 -0.081 0.000 0.754 47 V HN 2.362 nan 8.190 nan 0.000 0.484 48 G N 0.626 109.432 108.800 0.011 0.000 2.164 48 G HA2 -0.216 3.745 3.960 0.002 0.000 0.212 48 G HA3 -0.216 3.745 3.960 0.002 0.000 0.212 48 G C 0.452 175.349 174.900 -0.005 0.000 1.031 48 G CA 0.378 45.481 45.100 0.006 0.000 0.730 48 G HN 0.530 nan 8.290 nan 0.000 0.501 49 K N 0.191 120.581 120.400 -0.017 0.000 2.025 49 K HA 0.007 4.328 4.320 0.002 0.000 0.207 49 K C 2.529 179.137 176.600 0.014 0.000 1.049 49 K CA 1.579 57.857 56.287 -0.015 0.000 0.933 49 K CB -0.213 32.265 32.500 -0.037 0.000 0.714 49 K HN 0.305 nan 8.250 nan 0.000 0.438 50 S N 1.171 116.877 115.700 0.010 0.000 2.383 50 S HA -0.066 4.406 4.470 0.002 0.000 0.227 50 S C 2.128 176.756 174.600 0.047 0.000 1.026 50 S CA 1.233 59.446 58.200 0.021 0.000 0.981 50 S CB -0.079 63.126 63.200 0.008 0.000 0.818 50 S HN 0.219 nan 8.310 nan 0.000 0.472 51 S N 1.730 117.458 115.700 0.047 0.000 2.368 51 S HA -0.086 4.385 4.470 0.002 0.000 0.224 51 S C 2.098 176.782 174.600 0.140 0.000 1.029 51 S CA 1.474 59.718 58.200 0.074 0.000 0.988 51 S CB -0.793 62.432 63.200 0.042 0.000 0.838 51 S HN 0.602 nan 8.310 nan 0.000 0.462 52 T N 2.376 117.016 114.554 0.143 0.000 2.788 52 T HA -0.052 4.300 4.350 0.002 0.000 0.268 52 T C 1.940 176.777 174.700 0.228 0.000 1.044 52 T CA 1.124 63.365 62.100 0.235 0.000 1.139 52 T CB -0.512 68.451 68.868 0.159 0.000 0.867 52 T HN 0.205 nan 8.240 nan 0.000 0.454 53 V N 2.625 122.630 119.914 0.151 0.000 2.295 53 V HA -0.182 3.939 4.120 0.002 0.000 0.246 53 V C 2.464 178.656 176.094 0.163 0.000 1.049 53 V CA 1.558 63.940 62.300 0.137 0.000 1.024 53 V CB -0.645 31.226 31.823 0.080 0.000 0.648 53 V HN 0.438 nan 8.190 nan 0.000 0.447 54 N N 0.196 118.982 118.700 0.144 0.000 2.149 54 N HA -0.133 4.608 4.740 0.002 0.000 0.188 54 N C 2.103 177.726 175.510 0.188 0.000 1.019 54 N CA 1.748 54.883 53.050 0.141 0.000 0.857 54 N CB -0.451 38.098 38.487 0.104 0.000 0.997 54 N HN 0.388 nan 8.380 nan 0.000 0.426 55 S N 1.027 116.865 115.700 0.230 0.000 2.345 55 S HA 0.053 4.525 4.470 0.002 0.000 0.220 55 S C 2.124 176.900 174.600 0.293 0.000 1.031 55 S CA 0.565 58.919 58.200 0.257 0.000 0.996 55 S CB -0.237 63.191 63.200 0.380 0.000 0.882 55 S HN 0.220 nan 8.310 nan 0.000 0.445 56 L N 1.132 122.536 121.223 0.301 0.000 2.012 56 L HA -0.114 4.227 4.340 0.002 0.000 0.210 56 L C 2.115 179.367 176.870 0.636 0.000 1.073 56 L CA 0.920 55.983 54.840 0.371 0.000 0.748 56 L CB -0.501 41.740 42.059 0.304 0.000 0.891 56 L HN 0.311 nan 8.230 nan 0.000 0.431 57 I N -0.126 120.739 120.570 0.491 0.000 2.493 57 I HA -0.103 4.068 4.170 0.002 0.000 0.254 57 I C 1.844 178.265 176.117 0.506 0.000 1.160 57 I CA 1.376 63.016 61.300 0.567 0.000 1.445 57 I CB -1.635 36.526 38.000 0.269 0.000 1.086 57 I HN 0.505 nan 8.210 nan 0.000 0.433 58 G N 1.863 110.810 108.800 0.244 0.000 2.143 58 G HA2 -0.259 3.703 3.960 0.002 0.000 0.248 58 G HA3 -0.259 3.703 3.960 0.002 0.000 0.248 58 G C 0.078 174.902 174.900 -0.127 0.000 0.991 58 G CA 0.568 45.538 45.100 -0.216 0.000 0.689 58 G HN 0.586 nan 8.290 nan 0.000 0.522 59 E N -1.358 118.865 120.200 0.039 0.000 2.375 59 E HA 0.507 4.859 4.350 0.002 0.000 0.280 59 E C -0.607 176.033 176.600 0.066 0.000 0.972 59 E CA -1.167 55.258 56.400 0.041 0.000 0.782 59 E CB 0.669 30.404 29.700 0.059 0.000 1.229 59 E HN -0.095 nan 8.360 nan 0.000 0.439 60 Q N 1.805 121.633 119.800 0.047 0.000 2.736 60 Q HA 0.063 4.405 4.340 0.002 0.000 0.234 60 Q C 0.614 176.640 176.000 0.043 0.000 1.354 60 Q CA 0.239 56.069 55.803 0.045 0.000 0.891 60 Q CB 0.319 29.076 28.738 0.032 0.000 1.665 60 Q HN 0.526 nan 8.270 nan 0.000 0.563 61 V N -0.310 119.634 119.914 0.051 0.000 3.125 61 V HA 0.035 4.156 4.120 0.002 0.000 0.249 61 V C 0.944 177.054 176.094 0.026 0.000 1.113 61 V CA 0.399 62.723 62.300 0.039 0.000 1.106 61 V CB 0.409 32.257 31.823 0.042 0.000 0.768 61 V HN 0.214 nan 8.190 nan 0.000 0.468 62 V N -0.759 119.171 119.914 0.027 0.000 2.994 62 V HA 0.472 4.594 4.120 0.002 0.000 0.318 62 V C 0.174 176.276 176.094 0.014 0.000 1.085 62 V CA -1.196 61.112 62.300 0.013 0.000 0.998 62 V CB 1.977 33.804 31.823 0.006 0.000 1.063 62 V HN 0.223 nan 8.190 nan 0.000 0.447 63 R N 0.629 121.132 120.500 0.006 0.000 2.490 63 R HA 0.546 4.888 4.340 0.002 0.000 0.280 63 R C -1.354 174.948 176.300 0.003 0.000 1.077 63 R CA -0.171 55.932 56.100 0.006 0.000 1.065 63 R CB 1.157 31.460 30.300 0.006 0.000 1.003 63 R HN 0.616 nan 8.270 nan 0.000 0.470 64 V N 2.695 122.608 119.914 -0.001 0.000 2.409 64 V HA 0.385 4.506 4.120 0.002 0.000 0.291 64 V C -0.399 175.672 176.094 -0.038 0.000 1.020 64 V CA -0.447 61.845 62.300 -0.013 0.000 0.848 64 V CB 1.533 33.353 31.823 -0.006 0.000 0.990 64 V HN 0.780 nan 8.190 nan 0.000 0.430 65 S N 4.236 119.900 115.700 -0.061 0.000 2.566 65 S HA 0.574 5.046 4.470 0.002 0.000 0.273 65 S C -2.050 172.424 174.600 -0.209 0.000 1.157 65 S CA -0.711 57.410 58.200 -0.132 0.000 0.938 65 S CB 2.063 65.220 63.200 -0.072 0.000 1.087 65 S HN 0.640 nan 8.310 nan 0.000 0.474 66 P HA 0.135 nan 4.420 nan 0.000 0.229 66 P C -0.516 176.522 177.300 -0.437 0.000 1.150 66 P CA 0.960 63.762 63.100 -0.497 0.000 0.765 66 P CB -0.083 31.199 31.700 -0.697 0.000 0.783 72 L N -2.319 118.899 121.223 -0.009 0.000 2.885 72 L HA 0.605 4.947 4.340 0.002 0.000 0.251 72 L C 0.521 177.375 176.870 -0.026 0.000 1.071 72 L CA -0.341 54.494 54.840 -0.007 0.000 0.956 72 L CB 0.335 42.398 42.059 0.005 0.000 1.483 72 L HN 0.429 nan 8.230 nan 0.000 0.525 73 R N 1.504 121.975 120.500 -0.049 0.000 2.540 73 R HA 0.604 4.945 4.340 0.002 0.000 0.287 73 R C -2.553 173.630 176.300 -0.194 0.000 0.980 73 R CA -2.085 53.959 56.100 -0.093 0.000 0.966 73 R CB -0.170 30.085 30.300 -0.075 0.000 1.106 73 R HN -0.034 nan 8.270 nan 0.000 0.480 74 P HA 0.040 nan 4.420 nan 0.000 0.269 74 P C -0.763 176.107 177.300 -0.717 0.000 1.217 74 P CA -0.333 62.441 63.100 -0.544 0.000 0.783 74 P CB 0.561 31.809 31.700 -0.752 0.000 0.898 75 V N 2.576 122.184 119.914 -0.510 0.000 2.577 75 V HA 0.383 4.504 4.120 0.002 0.000 0.303 75 V C -0.181 175.811 176.094 -0.170 0.000 1.042 75 V CA -0.665 61.452 62.300 -0.306 0.000 0.872 75 V CB 1.684 33.424 31.823 -0.138 0.000 0.998 75 V HN 0.552 nan 8.190 nan 0.000 0.423 76 M N 6.896 126.517 119.600 0.035 0.000 2.233 76 M HA 0.654 5.136 4.480 0.002 0.000 0.355 76 M C -1.317 175.018 176.300 0.059 0.000 1.191 76 M CA 0.352 55.746 55.300 0.158 0.000 1.101 76 M CB 1.433 34.250 32.600 0.361 0.000 1.592 76 M HN 0.327 nan 8.290 nan 0.000 0.461 77 V N 4.768 124.692 119.914 0.017 0.000 2.349 77 V HA 0.470 4.591 4.120 0.002 0.000 0.284 77 V C -0.790 175.258 176.094 -0.077 0.000 1.014 77 V CA -0.563 61.723 62.300 -0.024 0.000 0.826 77 V CB 1.327 33.137 31.823 -0.021 0.000 1.009 77 V HN 0.979 nan 8.190 nan 0.000 0.431 78 S N 6.278 121.920 115.700 -0.097 0.000 2.437 78 S HA 0.710 5.182 4.470 0.002 0.000 0.305 78 S C -0.400 174.060 174.600 -0.235 0.000 1.109 78 S CA -0.944 57.161 58.200 -0.158 0.000 1.099 78 S CB 1.266 64.396 63.200 -0.117 0.000 1.004 78 S HN 0.570 nan 8.310 nan 0.000 0.475 79 R N 1.700 121.964 120.500 -0.394 0.000 2.628 79 R HA 0.543 4.885 4.340 0.002 0.000 0.288 79 R C -0.989 175.089 176.300 -0.371 0.000 0.980 79 R CA -0.561 55.234 56.100 -0.509 0.000 0.891 79 R CB 1.737 31.293 30.300 -1.241 0.000 1.188 79 R HN 0.525 nan 8.270 nan 0.000 0.450 80 T N 2.806 117.292 114.554 -0.114 0.000 2.794 80 T HA 0.492 4.844 4.350 0.002 0.000 0.280 80 T C 0.017 174.829 174.700 0.186 0.000 0.987 80 T CA -0.482 61.619 62.100 0.001 0.000 0.993 80 T CB 1.138 69.993 68.868 -0.021 0.000 0.939 80 T HN 0.155 nan 8.240 nan 0.000 0.449 81 M N 2.967 122.709 119.600 0.236 0.000 2.124 81 M HA 0.401 4.882 4.480 0.002 0.000 0.280 81 M C 0.416 176.797 176.300 0.135 0.000 0.954 81 M CA -0.097 55.312 55.300 0.181 0.000 0.958 81 M CB 1.010 33.658 32.600 0.080 0.000 1.611 81 M HN 1.013 nan 8.290 nan 0.000 0.449 82 G N 3.174 112.023 108.800 0.082 0.000 2.352 82 G HA2 -0.105 3.857 3.960 0.002 0.000 0.283 82 G HA3 -0.105 3.857 3.960 0.002 0.000 0.283 82 G C 0.871 175.837 174.900 0.111 0.000 0.946 82 G CA 0.979 46.127 45.100 0.080 0.000 1.317 82 G HN 1.680 nan 8.290 nan 0.000 0.478 83 G N -1.015 107.834 108.800 0.081 0.000 2.184 83 G HA2 -0.128 3.834 3.960 0.002 0.000 0.264 83 G HA3 -0.128 3.834 3.960 0.002 0.000 0.264 83 G C 0.333 175.276 174.900 0.073 0.000 0.975 83 G CA 0.824 45.964 45.100 0.066 0.000 0.642 83 G HN 1.891 nan 8.290 nan 0.000 0.536 84 F N 1.915 121.831 119.950 -0.056 0.000 2.507 84 F HA 0.658 5.186 4.527 0.001 0.000 0.325 84 F C -0.054 175.608 175.800 -0.229 0.000 1.116 84 F CA -0.397 57.508 58.000 -0.158 0.000 0.930 84 F CB 2.129 40.987 39.000 -0.237 0.000 1.146 84 F HN -0.021 nan 8.300 nan 0.000 0.447 85 T N 7.427 121.483 114.554 -0.830 0.000 2.809 85 T HA 0.412 4.763 4.350 0.002 0.000 0.296 85 T C -0.527 173.843 174.700 -0.550 0.000 1.015 85 T CA -0.349 61.438 62.100 -0.522 0.000 0.954 85 T CB 0.888 69.517 68.868 -0.397 0.000 0.950 85 T HN 0.585 nan 8.240 nan 0.000 0.450 86 I N 4.397 124.783 120.570 -0.307 0.000 2.312 86 I HA 0.340 4.511 4.170 0.002 0.000 0.290 86 I C -0.651 175.346 176.117 -0.199 0.000 1.008 86 I CA -0.717 60.476 61.300 -0.179 0.000 1.226 86 I CB 0.398 38.355 38.000 -0.073 0.000 1.371 86 I HN 0.538 nan 8.210 nan 0.000 0.468 87 N N 9.023 127.642 118.700 -0.136 0.000 2.421 87 N HA 0.481 5.223 4.740 0.002 0.000 0.285 87 N C -1.023 174.466 175.510 -0.036 0.000 1.027 87 N CA -0.439 52.555 53.050 -0.092 0.000 0.918 87 N CB 2.374 40.812 38.487 -0.081 0.000 1.152 87 N HN 0.485 nan 8.380 nan 0.000 0.485 88 I N 2.919 123.480 120.570 -0.016 0.000 2.439 88 I HA 0.381 4.552 4.170 0.002 0.000 0.285 88 I C -0.240 175.894 176.117 0.028 0.000 1.021 88 I CA -0.691 60.618 61.300 0.015 0.000 1.091 88 I CB 1.672 39.690 38.000 0.028 0.000 1.242 88 I HN 0.284 nan 8.210 nan 0.000 0.439 89 I N 4.812 125.407 120.570 0.041 0.000 2.342 89 I HA 0.230 4.402 4.170 0.002 0.000 0.291 89 I C -0.245 175.866 176.117 -0.010 0.000 1.010 89 I CA -0.171 61.155 61.300 0.044 0.000 1.308 89 I CB 0.914 38.991 38.000 0.127 0.000 1.400 89 I HN 0.491 nan 8.210 nan 0.000 0.488 90 D N 5.285 125.654 120.400 -0.051 0.000 2.217 90 D HA 0.407 5.048 4.640 0.002 0.000 0.243 90 D C -0.420 175.823 176.300 -0.094 0.000 1.054 90 D CA -0.202 53.765 54.000 -0.054 0.000 0.838 90 D CB 1.424 42.200 40.800 -0.040 0.000 1.162 90 D HN 0.622 nan 8.370 nan 0.000 0.472 91 T N 0.809 115.324 114.554 -0.066 0.000 2.942 91 T HA 0.704 5.055 4.350 0.002 0.000 0.289 91 T C -2.507 172.164 174.700 -0.047 0.000 1.044 91 T CA -1.850 60.210 62.100 -0.066 0.000 1.023 91 T CB 1.579 70.434 68.868 -0.022 0.000 1.123 91 T HN 0.202 nan 8.240 nan 0.000 0.512 92 P HA 0.217 nan 4.420 nan 0.000 0.269 92 P C 0.704 178.003 177.300 -0.002 0.000 1.215 92 P CA -0.017 63.074 63.100 -0.015 0.000 0.780 92 P CB -0.037 31.659 31.700 -0.006 0.000 0.898 93 G N 1.532 110.332 108.800 0.001 0.000 2.368 93 G HA2 -0.008 3.954 3.960 0.002 0.000 0.233 93 G HA3 -0.008 3.954 3.960 0.002 0.000 0.233 93 G C 0.929 175.840 174.900 0.019 0.000 1.267 93 G CA -0.421 44.682 45.100 0.005 0.000 0.873 93 G HN 0.536 nan 8.290 nan 0.000 0.539 94 L N 1.387 122.627 121.223 0.028 0.000 2.592 94 L HA 0.179 4.521 4.340 0.002 0.000 0.227 94 L C 0.276 177.162 176.870 0.025 0.000 1.127 94 L CA 0.053 54.919 54.840 0.042 0.000 0.884 94 L CB -0.073 42.037 42.059 0.085 0.000 1.065 94 L HN 0.176 nan 8.230 nan 0.000 0.457 95 V N 0.163 120.092 119.914 0.025 0.000 2.789 95 V HA 0.470 4.591 4.120 0.002 0.000 0.311 95 V C -0.655 175.460 176.094 0.035 0.000 1.073 95 V CA -0.551 61.764 62.300 0.026 0.000 0.921 95 V CB 2.791 34.627 31.823 0.022 0.000 1.009 95 V HN 0.208 nan 8.190 nan 0.000 0.426 96 E N 4.113 124.345 120.200 0.053 0.000 2.422 96 E HA 0.526 4.877 4.350 0.002 0.000 0.289 96 E C -0.329 176.337 176.600 0.109 0.000 0.985 96 E CA -0.002 56.437 56.400 0.066 0.000 0.812 96 E CB 1.926 31.660 29.700 0.058 0.000 1.226 96 E HN 1.757 nan 8.360 nan 0.000 0.419 97 A N 2.480 125.357 122.820 0.095 0.000 2.791 97 A HA -0.123 4.198 4.320 0.002 0.000 0.292 97 A C 1.259 178.904 177.584 0.101 0.000 1.487 97 A CA 1.774 53.888 52.037 0.128 0.000 0.760 97 A CB -2.515 16.596 19.000 0.185 0.000 1.031 97 A HN 2.169 nan 8.150 nan 0.000 0.503 98 G N -3.406 105.383 108.800 -0.017 0.000 2.212 98 G HA2 -0.276 3.686 3.960 0.002 0.000 0.267 98 G HA3 -0.276 3.686 3.960 0.002 0.000 0.267 98 G C -0.076 174.577 174.900 -0.412 0.000 1.002 98 G CA 1.285 46.275 45.100 -0.184 0.000 0.729 98 G HN 1.681 nan 8.290 nan 0.000 0.517 99 Y N -1.660 118.643 120.300 0.005 0.000 2.536 99 Y HA 0.530 5.082 4.550 0.002 0.000 0.347 99 Y C 0.697 176.577 175.900 -0.032 0.000 1.000 99 Y CA -1.190 56.909 58.100 -0.002 0.000 1.051 99 Y CB 1.873 40.340 38.460 0.012 0.000 1.259 99 Y HN 0.077 nan 8.280 nan 0.000 0.468 100 V N 2.623 122.593 119.914 0.092 0.000 2.493 100 V HA -0.098 4.024 4.120 0.002 0.000 0.292 100 V C 0.176 176.169 176.094 -0.168 0.000 1.016 100 V CA -0.150 62.104 62.300 -0.077 0.000 1.097 100 V CB -0.207 31.507 31.823 -0.182 0.000 0.947 100 V HN 0.691 nan 8.190 nan 0.000 0.479 101 N N 4.482 123.122 118.700 -0.099 0.000 2.402 101 N HA 0.069 4.811 4.740 0.002 0.000 0.252 101 N C 0.834 176.291 175.510 -0.089 0.000 1.118 101 N CA 0.000 53.018 53.050 -0.054 0.000 0.945 101 N CB 0.361 38.855 38.487 0.011 0.000 1.147 101 N HN 0.596 nan 8.380 nan 0.000 0.495 102 H N 2.249 121.353 119.070 0.055 0.000 2.502 102 H HA 0.022 4.580 4.556 0.002 0.000 0.283 102 H C 0.853 176.202 175.328 0.034 0.000 1.015 102 H CA 0.858 56.933 56.048 0.044 0.000 1.298 102 H CB 0.587 30.368 29.762 0.032 0.000 1.411 102 H HN 0.704 nan 8.280 nan 0.000 0.556 103 Q N 0.174 120.050 119.800 0.127 0.000 2.049 103 Q HA -0.008 4.333 4.340 0.002 0.000 0.198 103 Q C 2.529 178.567 176.000 0.063 0.000 0.971 103 Q CA 0.929 56.780 55.803 0.081 0.000 0.833 103 Q CB 0.051 28.826 28.738 0.061 0.000 0.896 103 Q HN 0.354 nan 8.270 nan 0.000 0.434 104 A N 0.748 123.600 122.820 0.052 0.000 1.978 104 A HA -0.189 4.132 4.320 0.002 0.000 0.220 104 A C 1.946 179.566 177.584 0.061 0.000 1.170 104 A CA 1.098 53.161 52.037 0.045 0.000 0.636 104 A CB -0.439 18.582 19.000 0.035 0.000 0.810 104 A HN 0.292 nan 8.150 nan 0.000 0.448 105 L N -0.694 120.574 121.223 0.075 0.000 2.131 105 L HA 0.018 4.360 4.340 0.002 0.000 0.206 105 L C 2.054 178.970 176.870 0.076 0.000 1.087 105 L CA 2.053 56.951 54.840 0.098 0.000 0.767 105 L CB -0.734 41.393 42.059 0.114 0.000 0.917 105 L HN 0.369 nan 8.230 nan 0.000 0.441 106 E N -0.986 119.254 120.200 0.066 0.000 2.274 106 E HA -0.096 4.256 4.350 0.002 0.000 0.194 106 E C 2.239 178.868 176.600 0.049 0.000 0.996 106 E CA 0.597 57.021 56.400 0.039 0.000 0.840 106 E CB -0.115 29.605 29.700 0.035 0.000 0.772 106 E HN 0.399 nan 8.360 nan 0.000 0.491 107 L N -0.159 121.100 121.223 0.060 0.000 2.109 107 L HA -0.099 4.242 4.340 0.002 0.000 0.207 107 L C 1.997 178.928 176.870 0.102 0.000 1.086 107 L CA 0.812 55.693 54.840 0.068 0.000 0.760 107 L CB -0.192 41.894 42.059 0.044 0.000 0.910 107 L HN 0.198 nan 8.230 nan 0.000 0.437 108 I N -0.500 120.134 120.570 0.107 0.000 2.286 108 I HA -0.239 3.932 4.170 0.002 0.000 0.245 108 I C 2.583 178.826 176.117 0.210 0.000 1.104 108 I CA 0.746 62.143 61.300 0.162 0.000 1.397 108 I CB -0.187 37.919 38.000 0.177 0.000 1.072 108 I HN 0.124 nan 8.210 nan 0.000 0.417 109 K N 1.775 122.245 120.400 0.117 0.000 2.063 109 K HA -0.141 4.180 4.320 0.002 0.000 0.208 109 K C 1.964 178.582 176.600 0.030 0.000 1.048 109 K CA 1.933 58.217 56.287 -0.005 0.000 0.928 109 K CB -0.989 31.434 32.500 -0.128 0.000 0.713 109 K HN 0.299 nan 8.250 nan 0.000 0.442 110 G N -0.627 108.210 108.800 0.061 0.000 2.418 110 G HA2 -0.248 3.714 3.960 0.002 0.000 0.217 110 G HA3 -0.248 3.714 3.960 0.002 0.000 0.217 110 G C 1.440 176.397 174.900 0.094 0.000 1.158 110 G CA 0.635 45.772 45.100 0.061 0.000 0.771 110 G HN 0.397 nan 8.290 nan 0.000 0.545 111 F N 0.624 120.577 119.950 0.005 0.000 2.546 111 F HA 0.212 4.740 4.527 0.002 0.000 0.298 111 F C 1.903 177.703 175.800 -0.000 0.000 1.120 111 F CA 0.706 58.708 58.000 0.004 0.000 1.456 111 F CB 0.236 39.244 39.000 0.013 0.000 1.088 111 F HN 0.032 nan 8.300 nan 0.000 0.572 112 L N -0.970 120.297 121.223 0.073 0.000 2.701 112 L HA 0.207 4.548 4.340 0.002 0.000 0.238 112 L C 0.713 177.534 176.870 -0.082 0.000 1.106 112 L CA -0.209 54.643 54.840 0.020 0.000 0.898 112 L CB 0.232 42.397 42.059 0.178 0.000 1.188 112 L HN -0.209 nan 8.230 nan 0.000 0.508 113 V N 2.738 122.603 119.914 -0.082 0.000 2.644 113 V HA -0.051 4.071 4.120 0.002 0.000 0.305 113 V C 0.739 176.731 176.094 -0.170 0.000 1.053 113 V CA 0.694 62.928 62.300 -0.110 0.000 1.186 113 V CB 0.088 31.873 31.823 -0.064 0.000 0.895 113 V HN 0.791 nan 8.190 nan 0.000 0.490 114 N N 3.348 121.910 118.700 -0.229 0.000 2.936 114 N HA -0.161 4.581 4.740 0.002 0.000 0.236 114 N C 0.135 175.415 175.510 -0.384 0.000 0.930 114 N CA 1.410 54.311 53.050 -0.248 0.000 0.966 114 N CB -0.789 37.646 38.487 -0.087 0.000 1.090 114 N HN 0.829 nan 8.380 nan 0.000 0.592 115 R N 0.552 120.799 120.500 -0.421 0.000 2.540 115 R HA 0.456 4.797 4.340 0.002 0.000 0.287 115 R C -0.123 175.971 176.300 -0.343 0.000 0.980 115 R CA -0.283 55.633 56.100 -0.305 0.000 0.966 115 R CB 1.067 31.250 30.300 -0.194 0.000 1.106 115 R HN -0.126 nan 8.270 nan 0.000 0.480 116 T N 3.265 117.736 114.554 -0.139 0.000 2.753 116 T HA 0.282 4.633 4.350 0.002 0.000 0.297 116 T C 0.041 174.725 174.700 -0.027 0.000 0.981 116 T CA -0.443 61.646 62.100 -0.019 0.000 0.956 116 T CB 0.239 69.161 68.868 0.090 0.000 0.936 116 T HN 0.226 nan 8.240 nan 0.000 0.463 117 I N 3.720 124.276 120.570 -0.024 0.000 2.379 117 I HA 0.144 4.316 4.170 0.002 0.000 0.290 117 I C 1.331 177.432 176.117 -0.026 0.000 1.063 117 I CA 0.221 61.499 61.300 -0.036 0.000 1.351 117 I CB 0.843 38.800 38.000 -0.073 0.000 1.410 117 I HN 0.662 nan 8.210 nan 0.000 0.505 118 D N 4.596 124.986 120.400 -0.018 0.000 2.277 118 D HA 0.109 4.750 4.640 0.002 0.000 0.209 118 D C -0.005 176.291 176.300 -0.006 0.000 0.970 118 D CA 1.076 55.075 54.000 -0.002 0.000 0.874 118 D CB 0.822 41.632 40.800 0.016 0.000 0.982 118 D HN 0.187 nan 8.370 nan 0.000 0.504 119 V N 1.534 121.440 119.914 -0.014 0.000 2.760 119 V HA 0.277 4.399 4.120 0.002 0.000 0.309 119 V C -0.879 175.185 176.094 -0.051 0.000 1.077 119 V CA -0.941 61.348 62.300 -0.018 0.000 0.910 119 V CB 2.897 34.730 31.823 0.017 0.000 1.008 119 V HN -0.051 nan 8.190 nan 0.000 0.424 120 L N 5.649 126.827 121.223 -0.075 0.000 2.317 120 L HA 0.687 5.029 4.340 0.002 0.000 0.281 120 L C -0.997 175.863 176.870 -0.018 0.000 1.024 120 L CA 0.055 54.833 54.840 -0.102 0.000 0.810 120 L CB 1.349 43.275 42.059 -0.223 0.000 1.240 120 L HN 0.578 nan 8.230 nan 0.000 0.427 121 L N 5.933 127.158 121.223 0.003 0.000 2.295 121 L HA 0.335 4.677 4.340 0.002 0.000 0.281 121 L C -1.129 175.782 176.870 0.068 0.000 1.018 121 L CA -0.620 54.247 54.840 0.044 0.000 0.841 121 L CB 0.805 42.884 42.059 0.034 0.000 1.218 121 L HN 0.582 nan 8.230 nan 0.000 0.424 122 Y N 4.075 124.391 120.300 0.027 0.000 2.436 122 Y HA 0.358 4.909 4.550 0.002 0.000 0.343 122 Y C -0.189 175.732 175.900 0.035 0.000 1.008 122 Y CA -0.258 57.879 58.100 0.061 0.000 1.241 122 Y CB 0.838 39.409 38.460 0.184 0.000 1.153 122 Y HN 0.248 nan 8.280 nan 0.000 0.521 123 V N 6.886 126.514 119.914 -0.476 0.000 2.427 123 V HA 0.361 4.483 4.120 0.002 0.000 0.286 123 V C -0.234 175.615 176.094 -0.408 0.000 1.034 123 V CA -0.557 61.556 62.300 -0.312 0.000 0.893 123 V CB 1.442 33.157 31.823 -0.180 0.000 0.982 123 V HN 0.753 nan 8.190 nan 0.000 0.452 124 D N 2.237 122.517 120.400 -0.200 0.000 2.610 124 D HA 0.466 5.107 4.640 0.002 0.000 0.271 124 D C -0.595 175.660 176.300 -0.076 0.000 1.174 124 D CA -0.809 53.111 54.000 -0.132 0.000 0.949 124 D CB 2.521 43.285 40.800 -0.059 0.000 1.430 124 D HN 0.384 nan 8.370 nan 0.000 0.467 125 R N 0.781 121.237 120.500 -0.074 0.000 2.490 125 R HA 0.244 4.586 4.340 0.002 0.000 0.278 125 R C 1.070 177.325 176.300 -0.074 0.000 1.069 125 R CA -0.492 55.563 56.100 -0.074 0.000 1.080 125 R CB 1.232 31.401 30.300 -0.218 0.000 1.030 125 R HN 0.252 nan 8.270 nan 0.000 0.491 126 L N 2.123 123.337 121.223 -0.015 0.000 2.109 126 L HA -0.077 4.264 4.340 0.002 0.000 0.207 126 L C 0.903 177.726 176.870 -0.078 0.000 1.086 126 L CA 1.682 56.547 54.840 0.042 0.000 0.760 126 L CB -0.143 42.056 42.059 0.233 0.000 0.910 126 L HN 0.688 nan 8.230 nan 0.000 0.437 127 D N 0.011 120.189 120.400 -0.370 0.000 3.008 127 D HA 0.049 4.690 4.640 0.002 0.000 0.242 127 D C -0.346 175.662 176.300 -0.488 0.000 1.222 127 D CA 0.091 53.517 54.000 -0.956 0.000 0.883 127 D CB -0.327 39.873 40.800 -1.000 0.000 1.110 127 D HN 0.113 nan 8.370 nan 0.000 0.455 128 V N 0.839 120.649 119.914 -0.174 0.000 2.760 128 V HA 0.127 4.248 4.120 0.002 0.000 0.309 128 V C -0.476 175.637 176.094 0.031 0.000 1.077 128 V CA -0.863 61.422 62.300 -0.026 0.000 0.910 128 V CB 2.081 33.856 31.823 -0.079 0.000 1.008 128 V HN 0.055 nan 8.190 nan 0.000 0.424 129 Y N 4.272 124.602 120.300 0.051 0.000 2.461 129 Y HA 0.347 4.898 4.550 0.003 0.000 0.277 129 Y C 1.041 176.937 175.900 -0.007 0.000 1.182 129 Y CA -0.148 57.998 58.100 0.078 0.000 1.276 129 Y CB 0.240 38.771 38.460 0.118 0.000 1.087 129 Y HN 0.632 nan 8.280 nan 0.000 0.519 130 R N -1.349 119.184 120.500 0.056 0.000 2.728 130 R HA 0.632 4.974 4.340 0.002 0.000 0.274 130 R C -2.048 174.239 176.300 -0.022 0.000 1.032 130 R CA -0.993 55.114 56.100 0.012 0.000 0.866 130 R CB 1.041 31.364 30.300 0.039 0.000 1.263 130 R HN -0.148 nan 8.270 nan 0.000 0.475 131 V N -0.742 119.153 119.914 -0.032 0.000 2.876 131 V HA 0.767 4.888 4.120 0.002 0.000 0.312 131 V C -1.416 174.658 176.094 -0.034 0.000 1.085 131 V CA -0.399 61.880 62.300 -0.035 0.000 0.945 131 V CB 1.880 33.674 31.823 -0.049 0.000 1.017 131 V HN 1.066 nan 8.190 nan 0.000 0.428 132 D N 1.567 121.947 120.400 -0.033 0.000 2.801 132 D HA 0.446 5.088 4.640 0.002 0.000 0.277 132 D C 0.783 177.060 176.300 -0.040 0.000 1.125 132 D CA -0.218 53.761 54.000 -0.036 0.000 1.102 132 D CB 0.809 41.587 40.800 -0.038 0.000 1.400 132 D HN 0.471 nan 8.370 nan 0.000 0.601 133 E N -0.720 119.455 120.200 -0.041 0.000 2.085 133 E HA -0.128 4.223 4.350 0.002 0.000 0.194 133 E C 1.791 178.370 176.600 -0.035 0.000 0.994 133 E CA 0.966 57.344 56.400 -0.037 0.000 0.801 133 E CB -0.442 29.237 29.700 -0.035 0.000 0.743 133 E HN 0.437 nan 8.360 nan 0.000 0.453 134 L N 0.960 122.152 121.223 -0.050 0.000 2.042 134 L HA -0.200 4.141 4.340 0.002 0.000 0.210 134 L C 1.681 178.549 176.870 -0.003 0.000 1.076 134 L CA 2.126 56.941 54.840 -0.042 0.000 0.749 134 L CB -0.629 41.387 42.059 -0.071 0.000 0.893 134 L HN 0.141 nan 8.230 nan 0.000 0.432 135 D N -0.524 119.875 120.400 -0.002 0.000 2.149 135 D HA -0.251 4.391 4.640 0.002 0.000 0.198 135 D C 2.124 178.422 176.300 -0.004 0.000 0.990 135 D CA 1.530 55.544 54.000 0.023 0.000 0.839 135 D CB 0.151 40.959 40.800 0.012 0.000 0.948 135 D HN 0.403 nan 8.370 nan 0.000 0.460 136 K N 0.355 120.737 120.400 -0.031 0.000 2.076 136 K HA -0.090 4.231 4.320 0.002 0.000 0.204 136 K C 2.030 178.622 176.600 -0.014 0.000 1.051 136 K CA 0.726 56.981 56.287 -0.053 0.000 0.949 136 K CB 0.188 32.650 32.500 -0.063 0.000 0.726 136 K HN -0.180 nan 8.250 nan 0.000 0.443 137 Q N 0.437 120.244 119.800 0.011 0.000 2.152 137 Q HA -0.133 4.209 4.340 0.002 0.000 0.206 137 Q C 2.142 178.179 176.000 0.063 0.000 0.985 137 Q CA 1.361 57.189 55.803 0.043 0.000 0.863 137 Q CB -0.395 28.372 28.738 0.048 0.000 0.904 137 Q HN 0.224 nan 8.270 nan 0.000 0.422 138 V N -0.170 119.784 119.914 0.068 0.000 2.323 138 V HA -0.177 3.944 4.120 0.002 0.000 0.244 138 V C 2.450 178.631 176.094 0.144 0.000 1.041 138 V CA 1.209 63.582 62.300 0.121 0.000 1.025 138 V CB -0.656 31.274 31.823 0.179 0.000 0.656 138 V HN 0.085 nan 8.190 nan 0.000 0.451 139 V N 0.168 120.115 119.914 0.054 0.000 2.324 139 V HA -0.312 3.810 4.120 0.002 0.000 0.250 139 V C 2.167 178.365 176.094 0.174 0.000 1.060 139 V CA 2.402 64.724 62.300 0.037 0.000 1.042 139 V CB -0.581 31.085 31.823 -0.261 0.000 0.650 139 V HN 0.462 nan 8.190 nan 0.000 0.450 140 I N 0.123 120.756 120.570 0.105 0.000 2.286 140 I HA -0.155 4.016 4.170 0.002 0.000 0.245 140 I C 2.619 178.840 176.117 0.173 0.000 1.104 140 I CA 1.290 62.664 61.300 0.124 0.000 1.397 140 I CB -0.558 37.488 38.000 0.077 0.000 1.072 140 I HN 0.265 nan 8.210 nan 0.000 0.417 141 A N 0.958 123.882 122.820 0.173 0.000 1.933 141 A HA -0.140 4.181 4.320 0.002 0.000 0.218 141 A C 2.268 179.987 177.584 0.225 0.000 1.175 141 A CA 1.411 53.562 52.037 0.190 0.000 0.628 141 A CB -0.765 18.323 19.000 0.148 0.000 0.814 141 A HN 0.391 nan 8.150 nan 0.000 0.444 142 I N -0.541 120.197 120.570 0.279 0.000 2.394 142 I HA -0.179 3.993 4.170 0.002 0.000 0.251 142 I C 2.452 178.766 176.117 0.329 0.000 1.136 142 I CA 1.554 63.053 61.300 0.332 0.000 1.425 142 I CB -0.403 37.750 38.000 0.256 0.000 1.079 142 I HN 0.238 nan 8.210 nan 0.000 0.425 143 T N -0.093 114.678 114.554 0.362 0.000 2.770 143 T HA -0.178 4.173 4.350 0.002 0.000 0.263 143 T C 1.855 176.679 174.700 0.207 0.000 1.039 143 T CA 1.147 63.456 62.100 0.348 0.000 1.142 143 T CB -0.223 68.888 68.868 0.406 0.000 0.868 143 T HN 0.361 nan 8.240 nan 0.000 0.435 144 Q N 0.327 120.226 119.800 0.165 0.000 2.226 144 Q HA -0.074 4.267 4.340 0.002 0.000 0.204 144 Q C 2.351 178.371 176.000 0.034 0.000 0.975 144 Q CA 1.306 57.166 55.803 0.095 0.000 0.866 144 Q CB -0.187 28.606 28.738 0.092 0.000 0.915 144 Q HN 0.440 nan 8.270 nan 0.000 0.440 145 T N -0.690 113.875 114.554 0.018 0.000 2.852 145 T HA 0.012 4.363 4.350 0.002 0.000 0.256 145 T C 0.916 175.382 174.700 -0.391 0.000 1.038 145 T CA 0.885 62.851 62.100 -0.222 0.000 1.141 145 T CB 0.011 68.706 68.868 -0.288 0.000 0.869 145 T HN 0.185 nan 8.240 nan 0.000 0.439 146 F N 0.594 120.537 119.950 -0.012 0.000 2.727 146 F HA 0.495 5.023 4.527 0.003 0.000 0.302 146 F C 1.370 177.146 175.800 -0.039 0.000 1.107 146 F CA 0.093 58.065 58.000 -0.046 0.000 1.277 146 F CB 0.596 39.529 39.000 -0.111 0.000 1.079 146 F HN 0.317 nan 8.300 nan 0.000 0.594 147 G N 0.813 109.699 108.800 0.144 0.000 2.650 147 G HA2 -0.174 3.787 3.960 0.002 0.000 0.686 147 G HA3 -0.174 3.787 3.960 0.002 0.000 0.686 147 G C 0.270 175.244 174.900 0.124 0.000 1.205 147 G CA -0.744 44.423 45.100 0.111 0.000 0.781 147 G HN 0.109 nan 8.290 nan 0.000 0.648 148 K N 0.160 120.666 120.400 0.176 0.000 2.366 148 K HA -0.162 4.160 4.320 0.002 0.000 0.202 148 K C 1.951 178.684 176.600 0.222 0.000 1.045 148 K CA 1.969 58.426 56.287 0.283 0.000 0.934 148 K CB 0.014 32.644 32.500 0.218 0.000 0.746 148 K HN 0.584 nan 8.250 nan 0.000 0.470 149 E N 0.452 120.712 120.200 0.099 0.000 2.418 149 E HA -0.108 4.244 4.350 0.002 0.000 0.197 149 E C 1.454 178.038 176.600 -0.026 0.000 1.026 149 E CA 0.308 56.742 56.400 0.056 0.000 0.862 149 E CB -0.025 29.702 29.700 0.045 0.000 0.799 149 E HN 0.198 nan 8.360 nan 0.000 0.518 150 I N -0.822 119.644 120.570 -0.173 0.000 2.830 150 I HA -0.107 4.065 4.170 0.002 0.000 0.263 150 I C 0.816 176.693 176.117 -0.401 0.000 1.230 150 I CA 0.909 61.983 61.300 -0.376 0.000 1.480 150 I CB 0.062 37.703 38.000 -0.598 0.000 1.095 150 I HN 0.160 nan 8.210 nan 0.000 0.455 151 W N -1.591 119.713 121.300 0.007 0.000 3.003 151 W HA 0.045 4.706 4.660 0.002 0.000 0.257 151 W C 2.350 178.858 176.519 -0.019 0.000 1.308 151 W CA -0.024 57.321 57.345 0.000 0.000 1.529 151 W CB -0.477 29.003 29.460 0.034 0.000 1.115 151 W HN 0.102 nan 8.180 nan 0.000 0.659 152 C N 0.170 119.557 119.300 0.144 0.000 2.514 152 C HA 0.040 4.502 4.460 0.002 0.000 0.271 152 C C 1.684 176.690 174.990 0.028 0.000 1.399 152 C CA 0.425 59.483 59.018 0.067 0.000 1.765 152 C CB -0.651 27.121 27.740 0.053 0.000 1.893 152 C HN 0.058 nan 8.230 nan 0.000 0.531 153 K N 1.235 121.637 120.400 0.003 0.000 2.681 153 K HA 0.198 4.519 4.320 0.002 0.000 0.211 153 K C -0.110 176.480 176.600 -0.017 0.000 1.075 153 K CA 0.227 56.504 56.287 -0.017 0.000 1.141 153 K CB 0.152 32.626 32.500 -0.043 0.000 0.896 153 K HN 0.326 nan 8.250 nan 0.000 0.470 154 T N 1.271 115.843 114.554 0.030 0.000 2.859 154 T HA 0.532 4.884 4.350 0.002 0.000 0.281 154 T C -0.041 174.704 174.700 0.075 0.000 1.005 154 T CA -0.473 61.670 62.100 0.071 0.000 1.025 154 T CB 1.575 70.577 68.868 0.223 0.000 0.977 154 T HN 0.025 nan 8.240 nan 0.000 0.458 155 L N 2.979 124.250 121.223 0.079 0.000 2.341 155 L HA 0.516 4.858 4.340 0.002 0.000 0.278 155 L C -0.758 176.177 176.870 0.109 0.000 1.005 155 L CA -1.169 53.712 54.840 0.068 0.000 0.818 155 L CB 1.723 43.808 42.059 0.044 0.000 1.259 155 L HN 0.374 nan 8.230 nan 0.000 0.418 156 L N 4.760 126.032 121.223 0.081 0.000 2.313 156 L HA 0.377 4.719 4.340 0.002 0.000 0.282 156 L C -0.545 176.311 176.870 -0.023 0.000 1.092 156 L CA 0.150 55.039 54.840 0.082 0.000 0.831 156 L CB 1.228 43.319 42.059 0.053 0.000 1.159 156 L HN 0.256 nan 8.230 nan 0.000 0.442 157 V N 7.252 127.153 119.914 -0.022 0.000 2.350 157 V HA 0.369 4.491 4.120 0.002 0.000 0.285 157 V C -0.076 175.942 176.094 -0.127 0.000 1.014 157 V CA -0.529 61.722 62.300 -0.081 0.000 0.831 157 V CB 1.408 33.213 31.823 -0.031 0.000 1.000 157 V HN 0.551 nan 8.190 nan 0.000 0.433 158 L N 5.777 126.871 121.223 -0.216 0.000 2.277 158 L HA 0.450 4.791 4.340 0.002 0.000 0.284 158 L C 1.026 177.849 176.870 -0.078 0.000 1.028 158 L CA -0.269 54.477 54.840 -0.158 0.000 0.835 158 L CB 1.533 43.459 42.059 -0.221 0.000 1.215 158 L HN 0.787 nan 8.230 nan 0.000 0.425 159 T N -1.661 112.866 114.554 -0.044 0.000 2.689 159 T HA 0.103 4.455 4.350 0.002 0.000 0.308 159 T C 0.822 175.601 174.700 0.132 0.000 1.021 159 T CA -0.193 61.888 62.100 -0.032 0.000 0.973 159 T CB 0.270 69.130 68.868 -0.012 0.000 1.113 159 T HN 0.747 nan 8.240 nan 0.000 0.522 160 H N -1.361 117.666 119.070 -0.072 0.000 2.776 160 H HA -0.224 4.334 4.556 0.003 0.000 0.300 160 H C 1.548 176.934 175.328 0.096 0.000 1.161 160 H CA 0.341 56.389 56.048 -0.001 0.000 1.147 160 H CB -1.634 28.123 29.762 -0.009 0.000 1.366 160 H HN 0.838 nan 8.280 nan 0.000 0.397 161 A N 0.662 123.562 122.820 0.133 0.000 2.076 161 A HA -0.217 4.104 4.320 0.002 0.000 0.220 161 A C 2.149 179.887 177.584 0.256 0.000 1.160 161 A CA 1.860 54.044 52.037 0.245 0.000 0.653 161 A CB -0.251 18.820 19.000 0.118 0.000 0.801 161 A HN 0.506 nan 8.150 nan 0.000 0.455 162 Q N -1.104 118.779 119.800 0.138 0.000 2.329 162 Q HA 0.195 4.536 4.340 0.002 0.000 0.208 162 Q C 0.174 176.251 176.000 0.129 0.000 0.934 162 Q CA -0.389 55.448 55.803 0.057 0.000 0.951 162 Q CB -0.576 28.175 28.738 0.022 0.000 1.017 162 Q HN 0.600 nan 8.270 nan 0.000 0.490 163 F N -0.411 119.610 119.950 0.118 0.000 2.418 163 F HA 0.436 4.965 4.527 0.002 0.000 0.341 163 F C -0.334 175.518 175.800 0.086 0.000 1.120 163 F CA -0.472 57.583 58.000 0.090 0.000 1.232 163 F CB 1.247 40.301 39.000 0.092 0.000 1.175 163 F HN -0.210 nan 8.300 nan 0.000 0.569 164 S N 6.663 121.923 115.700 -0.734 0.000 2.532 164 S HA 0.400 4.871 4.470 0.002 0.000 0.318 164 S C -2.570 171.388 174.600 -1.070 0.000 1.083 164 S CA -1.591 56.192 58.200 -0.695 0.000 1.131 164 S CB 0.269 63.282 63.200 -0.312 0.000 0.973 164 S HN 0.470 nan 8.310 nan 0.000 0.468 165 P HA 0.097 nan 4.420 nan 0.000 0.261 165 P C -1.975 175.170 177.300 -0.258 0.000 1.183 165 P CA -0.935 61.716 63.100 -0.749 0.000 0.761 165 P CB 0.109 31.552 31.700 -0.429 0.000 0.785 166 P HA -0.085 nan 4.420 nan 0.000 0.229 166 P C 0.334 177.639 177.300 0.007 0.000 1.160 166 P CA 1.226 64.317 63.100 -0.016 0.000 0.777 166 P CB 0.155 31.874 31.700 0.031 0.000 0.814 167 D N 0.027 120.458 120.400 0.051 0.000 2.615 167 D HA 0.011 4.652 4.640 0.002 0.000 0.236 167 D C -0.346 175.983 176.300 0.048 0.000 1.233 167 D CA -0.533 53.501 54.000 0.057 0.000 0.829 167 D CB -0.723 40.129 40.800 0.087 0.000 1.024 167 D HN 0.175 nan 8.370 nan 0.000 0.490 168 E N -0.563 119.651 120.200 0.024 0.000 2.257 168 E HA -0.212 4.139 4.350 0.002 0.000 0.217 168 E C -0.738 175.884 176.600 0.037 0.000 1.248 168 E CA 0.068 56.480 56.400 0.019 0.000 0.691 168 E CB -2.068 27.642 29.700 0.016 0.000 1.185 168 E HN 0.413 nan 8.360 nan 0.000 0.377 169 L N -0.168 121.080 121.223 0.042 0.000 2.611 169 L HA 0.346 4.688 4.340 0.002 0.000 0.260 169 L C -0.238 176.671 176.870 0.063 0.000 0.924 169 L CA -0.028 54.856 54.840 0.073 0.000 0.901 169 L CB 2.000 44.138 42.059 0.131 0.000 1.369 169 L HN 0.233 nan 8.230 nan 0.000 0.415 170 S N 2.742 118.484 115.700 0.070 0.000 2.632 170 S HA 0.231 4.703 4.470 0.002 0.000 0.267 170 S C 0.846 175.507 174.600 0.103 0.000 1.276 170 S CA 0.080 58.322 58.200 0.069 0.000 0.998 170 S CB 0.668 63.904 63.200 0.060 0.000 0.953 170 S HN 0.749 nan 8.310 nan 0.000 0.547 171 Y N 0.899 121.189 120.300 -0.018 0.000 2.181 171 Y HA -0.061 4.490 4.550 0.002 0.000 0.288 171 Y C 2.379 178.314 175.900 0.060 0.000 1.146 171 Y CA 2.227 60.321 58.100 -0.009 0.000 1.164 171 Y CB -0.315 38.101 38.460 -0.073 0.000 0.982 171 Y HN 0.843 nan 8.280 nan 0.000 0.515 172 E N -0.611 119.620 120.200 0.051 0.000 2.152 172 E HA -0.096 4.256 4.350 0.002 0.000 0.192 172 E C 2.098 178.681 176.600 -0.028 0.000 0.983 172 E CA 1.755 58.138 56.400 -0.028 0.000 0.818 172 E CB -0.265 29.461 29.700 0.043 0.000 0.758 172 E HN 0.487 nan 8.360 nan 0.000 0.467 173 T N 0.200 114.766 114.554 0.019 0.000 2.708 173 T HA -0.155 4.196 4.350 0.002 0.000 0.266 173 T C 1.550 176.256 174.700 0.011 0.000 1.037 173 T CA 1.325 63.438 62.100 0.021 0.000 1.146 173 T CB -0.532 68.364 68.868 0.047 0.000 0.865 173 T HN 0.245 nan 8.240 nan 0.000 0.435 174 F N 2.606 122.500 119.950 -0.093 0.000 2.134 174 F HA -0.157 4.371 4.527 0.002 0.000 0.299 174 F C 2.617 178.334 175.800 -0.138 0.000 1.097 174 F CA 1.624 59.561 58.000 -0.105 0.000 1.264 174 F CB -0.338 38.627 39.000 -0.058 0.000 1.001 174 F HN 0.212 nan 8.300 nan 0.000 0.479 175 S N -0.667 114.978 115.700 -0.090 0.000 2.414 175 S HA -0.125 4.347 4.470 0.002 0.000 0.227 175 S C 2.140 176.687 174.600 -0.088 0.000 1.022 175 S CA 0.744 58.870 58.200 -0.124 0.000 0.958 175 S CB -1.067 61.987 63.200 -0.243 0.000 0.797 175 S HN 0.499 nan 8.310 nan 0.000 0.493 176 S N 2.050 117.700 115.700 -0.083 0.000 2.402 176 S HA -0.008 4.464 4.470 0.002 0.000 0.229 176 S C 1.839 176.381 174.600 -0.096 0.000 1.021 176 S CA 0.965 59.137 58.200 -0.047 0.000 0.974 176 S CB -0.514 62.672 63.200 -0.024 0.000 0.800 176 S HN 0.586 nan 8.310 nan 0.000 0.484 177 K N 1.069 121.370 120.400 -0.166 0.000 2.097 177 K HA -0.053 4.268 4.320 0.002 0.000 0.205 177 K C 2.498 178.941 176.600 -0.262 0.000 1.050 177 K CA 1.120 57.285 56.287 -0.204 0.000 0.938 177 K CB -0.095 32.263 32.500 -0.237 0.000 0.718 177 K HN 0.311 nan 8.250 nan 0.000 0.442 178 R N 0.542 120.820 120.500 -0.370 0.000 2.062 178 R HA 0.056 4.397 4.340 0.002 0.000 0.226 178 R C 2.008 178.194 176.300 -0.191 0.000 1.125 178 R CA 1.987 57.867 56.100 -0.368 0.000 0.966 178 R CB -0.692 29.298 30.300 -0.516 0.000 0.861 178 R HN 0.030 nan 8.270 nan 0.000 0.433 179 S N 0.868 116.491 115.700 -0.128 0.000 2.359 179 S HA -0.214 4.257 4.470 0.002 0.000 0.223 179 S C 1.516 176.081 174.600 -0.059 0.000 1.039 179 S CA 1.831 59.986 58.200 -0.075 0.000 1.042 179 S CB -0.695 62.488 63.200 -0.028 0.000 0.915 179 S HN 0.557 nan 8.310 nan 0.000 0.439 180 D N 0.767 121.130 120.400 -0.063 0.000 2.092 180 D HA -0.096 4.545 4.640 0.002 0.000 0.193 180 D C 2.095 178.355 176.300 -0.066 0.000 0.994 180 D CA 1.561 55.533 54.000 -0.048 0.000 0.828 180 D CB -0.372 40.396 40.800 -0.054 0.000 0.963 180 D HN 0.207 nan 8.370 nan 0.000 0.450 181 S N -0.891 114.752 115.700 -0.095 0.000 2.380 181 S HA -0.210 4.262 4.470 0.002 0.000 0.229 181 S C 2.016 176.559 174.600 -0.095 0.000 1.050 181 S CA 1.393 59.532 58.200 -0.102 0.000 1.100 181 S CB -0.458 62.668 63.200 -0.123 0.000 0.984 181 S HN 0.297 nan 8.310 nan 0.000 0.434 182 L N 0.551 121.725 121.223 -0.080 0.000 2.072 182 L HA -0.009 4.332 4.340 0.002 0.000 0.205 182 L C 2.242 179.065 176.870 -0.077 0.000 1.079 182 L CA 0.718 55.519 54.840 -0.064 0.000 0.752 182 L CB -0.434 41.613 42.059 -0.020 0.000 0.906 182 L HN 0.276 nan 8.230 nan 0.000 0.436 183 L N -0.319 120.885 121.223 -0.032 0.000 2.042 183 L HA -0.252 4.089 4.340 0.002 0.000 0.210 183 L C 2.565 179.386 176.870 -0.082 0.000 1.076 183 L CA 1.471 56.337 54.840 0.043 0.000 0.749 183 L CB -0.484 41.664 42.059 0.149 0.000 0.893 183 L HN 0.191 nan 8.230 nan 0.000 0.432 184 K N -0.801 119.516 120.400 -0.139 0.000 2.148 184 K HA -0.107 4.214 4.320 0.002 0.000 0.204 184 K C 2.065 178.495 176.600 -0.283 0.000 1.050 184 K CA 1.590 57.730 56.287 -0.245 0.000 0.942 184 K CB -0.121 32.278 32.500 -0.167 0.000 0.724 184 K HN 0.304 nan 8.250 nan 0.000 0.446 185 T N 1.502 115.923 114.554 -0.222 0.000 2.812 185 T HA -0.044 4.307 4.350 0.002 0.000 0.264 185 T C 1.853 176.360 174.700 -0.321 0.000 1.042 185 T CA 0.845 62.811 62.100 -0.223 0.000 1.140 185 T CB -0.110 68.665 68.868 -0.155 0.000 0.870 185 T HN 0.112 nan 8.240 nan 0.000 0.445 186 I N 0.877 121.218 120.570 -0.382 0.000 2.151 186 I HA -0.245 3.926 4.170 0.002 0.000 0.243 186 I C 2.844 178.586 176.117 -0.624 0.000 1.080 186 I CA 1.463 62.400 61.300 -0.606 0.000 1.339 186 I CB -0.330 37.337 38.000 -0.554 0.000 1.039 186 I HN 0.148 nan 8.210 nan 0.000 0.409 187 R N 1.019 121.123 120.500 -0.660 0.000 2.082 187 R HA -0.213 4.128 4.340 0.002 0.000 0.234 187 R C 2.402 178.411 176.300 -0.485 0.000 1.136 187 R CA 1.900 57.498 56.100 -0.837 0.000 0.935 187 R CB -0.381 29.056 30.300 -1.439 0.000 0.842 187 R HN 0.359 nan 8.270 nan 0.000 0.430 188 A N 0.173 122.756 122.820 -0.394 0.000 1.883 188 A HA -0.101 4.221 4.320 0.002 0.000 0.217 188 A C 2.392 179.852 177.584 -0.206 0.000 1.186 188 A CA 1.853 53.737 52.037 -0.255 0.000 0.624 188 A CB -1.349 17.526 19.000 -0.209 0.000 0.822 188 A HN 0.624 nan 8.150 nan 0.000 0.444 189 G N -0.474 108.186 108.800 -0.233 0.000 2.422 189 G HA2 -0.106 3.856 3.960 0.002 0.000 0.218 189 G HA3 -0.106 3.856 3.960 0.002 0.000 0.218 189 G C 1.701 176.515 174.900 -0.144 0.000 1.140 189 G CA 1.539 46.535 45.100 -0.172 0.000 0.775 189 G HN 0.926 nan 8.290 nan 0.000 0.545 190 S N 0.923 116.479 115.700 -0.240 0.000 2.593 190 S HA 0.077 4.548 4.470 0.002 0.000 0.217 190 S C 1.084 175.655 174.600 -0.049 0.000 0.966 190 S CA 0.423 58.543 58.200 -0.132 0.000 0.914 190 S CB -0.247 62.727 63.200 -0.375 0.000 0.776 190 S HN 0.559 nan 8.310 nan 0.000 0.523 191 K N 0.925 121.273 120.400 -0.087 0.000 3.985 191 K HA -0.234 4.088 4.320 0.002 0.000 0.274 191 K C -0.495 176.085 176.600 -0.033 0.000 0.799 191 K CA 0.789 57.035 56.287 -0.069 0.000 0.661 191 K CB -1.948 30.527 32.500 -0.042 0.000 1.778 191 K HN 0.519 nan 8.250 nan 0.000 0.429 192 M N 2.080 121.650 119.600 -0.050 0.000 2.277 192 M HA 0.192 4.674 4.480 0.002 0.000 0.350 192 M C 0.824 177.125 176.300 0.002 0.000 1.180 192 M CA -0.378 54.934 55.300 0.020 0.000 1.103 192 M CB 1.081 33.740 32.600 0.099 0.000 1.577 192 M HN 0.198 nan 8.290 nan 0.000 0.459 193 R N 1.901 122.422 120.500 0.036 0.000 2.560 193 R HA 0.126 4.468 4.340 0.002 0.000 0.270 193 R C 1.199 177.538 176.300 0.066 0.000 1.074 193 R CA -0.373 55.743 56.100 0.027 0.000 1.140 193 R CB 0.524 30.840 30.300 0.026 0.000 1.073 193 R HN 0.707 nan 8.270 nan 0.000 0.527 194 K N 1.117 121.545 120.400 0.048 0.000 2.071 194 K HA -0.358 3.964 4.320 0.002 0.000 0.217 194 K C 1.670 178.332 176.600 0.105 0.000 1.054 194 K CA 1.945 58.279 56.287 0.078 0.000 0.937 194 K CB -0.197 32.328 32.500 0.042 0.000 0.719 194 K HN 0.536 nan 8.250 nan 0.000 0.454 195 Q N 0.554 120.395 119.800 0.069 0.000 2.079 195 Q HA -0.177 4.165 4.340 0.002 0.000 0.200 195 Q C 2.215 178.251 176.000 0.060 0.000 0.974 195 Q CA 1.748 57.584 55.803 0.054 0.000 0.840 195 Q CB 0.032 28.792 28.738 0.037 0.000 0.898 195 Q HN 0.573 nan 8.270 nan 0.000 0.430 196 E N -0.624 119.623 120.200 0.078 0.000 2.110 196 E HA -0.187 4.165 4.350 0.002 0.000 0.193 196 E C 1.714 178.380 176.600 0.109 0.000 0.988 196 E CA 0.829 57.280 56.400 0.086 0.000 0.804 196 E CB -0.089 29.668 29.700 0.094 0.000 0.745 196 E HN 0.275 nan 8.360 nan 0.000 0.458 197 F N 2.219 122.166 119.950 -0.005 0.000 2.113 197 F HA -0.118 4.411 4.527 0.003 0.000 0.297 197 F C 2.206 178.000 175.800 -0.011 0.000 1.103 197 F CA 1.842 59.830 58.000 -0.019 0.000 1.248 197 F CB -0.147 38.822 39.000 -0.051 0.000 0.999 197 F HN 0.052 nan 8.300 nan 0.000 0.475 198 E N -0.978 119.200 120.200 -0.037 0.000 2.418 198 E HA -0.159 4.192 4.350 0.002 0.000 0.197 198 E C 0.367 176.895 176.600 -0.121 0.000 1.026 198 E CA 1.308 57.635 56.400 -0.121 0.000 0.862 198 E CB -0.501 29.201 29.700 0.003 0.000 0.799 198 E HN 0.395 nan 8.360 nan 0.000 0.518 199 D N 0.539 120.890 120.400 -0.080 0.000 2.388 199 D HA 0.054 4.696 4.640 0.002 0.000 0.221 199 D C 0.542 176.805 176.300 -0.063 0.000 1.133 199 D CA 0.203 54.171 54.000 -0.054 0.000 0.831 199 D CB 0.817 41.609 40.800 -0.013 0.000 0.962 199 D HN 0.164 nan 8.370 nan 0.000 0.502 200 S N -0.315 115.310 115.700 -0.126 0.000 2.512 200 S HA 0.310 4.781 4.470 0.002 0.000 0.216 200 S C 1.404 175.915 174.600 -0.148 0.000 1.006 200 S CA 0.013 58.153 58.200 -0.101 0.000 0.915 200 S CB 0.380 63.539 63.200 -0.069 0.000 0.824 200 S HN 0.232 nan 8.310 nan 0.000 0.497 201 A N 1.701 124.382 122.820 -0.231 0.000 2.208 201 A HA -0.195 4.127 4.320 0.002 0.000 0.277 201 A C 0.232 177.715 177.584 -0.168 0.000 1.377 201 A CA 0.359 52.271 52.037 -0.208 0.000 0.758 201 A CB -2.299 16.634 19.000 -0.112 0.000 1.122 201 A HN 0.637 nan 8.150 nan 0.000 0.350 202 I N 0.604 121.040 120.570 -0.222 0.000 2.664 202 I HA 0.185 4.357 4.170 0.002 0.000 0.284 202 I C 1.168 177.248 176.117 -0.062 0.000 1.154 202 I CA 0.674 61.913 61.300 -0.102 0.000 1.402 202 I CB 0.604 38.565 38.000 -0.065 0.000 1.395 202 I HN 0.680 nan 8.210 nan 0.000 0.545 203 A N 6.924 129.726 122.820 -0.030 0.000 2.304 203 A HA 0.590 4.912 4.320 0.002 0.000 0.271 203 A C -0.257 177.313 177.584 -0.023 0.000 1.091 203 A CA -0.433 51.592 52.037 -0.020 0.000 0.812 203 A CB 0.696 19.691 19.000 -0.010 0.000 1.056 203 A HN 0.478 nan 8.150 nan 0.000 0.489 204 V N 2.290 122.180 119.914 -0.039 0.000 2.370 204 V HA 0.486 4.607 4.120 0.002 0.000 0.283 204 V C 0.020 176.022 176.094 -0.153 0.000 1.023 204 V CA -0.408 61.813 62.300 -0.132 0.000 0.857 204 V CB 0.880 32.598 31.823 -0.175 0.000 0.985 204 V HN 0.904 nan 8.190 nan 0.000 0.443 205 V N 2.583 122.386 119.914 -0.184 0.000 2.715 205 V HA 0.716 4.837 4.120 0.002 0.000 0.310 205 V C -1.171 174.795 176.094 -0.213 0.000 1.054 205 V CA -0.872 61.386 62.300 -0.071 0.000 0.928 205 V CB 1.597 33.454 31.823 0.056 0.000 1.007 205 V HN 0.622 nan 8.190 nan 0.000 0.437 206 Y N 1.985 122.309 120.300 0.040 0.000 2.420 206 Y HA 0.857 5.408 4.550 0.002 0.000 0.334 206 Y C 0.516 176.255 175.900 -0.268 0.000 1.094 206 Y CA -0.261 57.809 58.100 -0.050 0.000 1.126 206 Y CB 2.033 40.505 38.460 0.019 0.000 1.217 206 Y HN 1.078 nan 8.280 nan 0.000 0.462 207 A N 1.797 124.373 122.820 -0.406 0.000 2.393 207 A HA 0.738 5.059 4.320 0.002 0.000 0.306 207 A C -1.232 175.705 177.584 -1.078 0.000 1.050 207 A CA -0.696 50.562 52.037 -1.298 0.000 0.724 207 A CB 1.447 19.913 19.000 -0.889 0.000 1.248 207 A HN 0.538 nan 8.150 nan 0.000 0.424 208 E N 1.637 120.952 120.200 -1.475 0.000 2.267 208 E HA 0.287 4.638 4.350 0.002 0.000 0.248 208 E C -0.260 176.286 176.600 -0.090 0.000 0.899 208 E CA -0.450 55.653 56.400 -0.495 0.000 0.764 208 E CB 0.810 30.390 29.700 -0.200 0.000 1.227 208 E HN 0.658 nan 8.360 nan 0.000 0.421 209 N N 0.936 119.581 118.700 -0.091 0.000 2.415 209 N HA -0.059 4.683 4.740 0.002 0.000 0.176 209 N C 0.583 176.134 175.510 0.069 0.000 1.042 209 N CA 0.095 53.208 53.050 0.105 0.000 0.902 209 N CB 0.286 38.798 38.487 0.042 0.000 0.986 209 N HN 0.183 nan 8.380 nan 0.000 0.447 210 S N 0.160 115.850 115.700 -0.016 0.000 2.546 210 S HA 0.125 4.596 4.470 0.002 0.000 0.290 210 S C 1.616 176.244 174.600 0.046 0.000 1.290 210 S CA -0.234 57.962 58.200 -0.007 0.000 1.069 210 S CB 0.655 63.837 63.200 -0.031 0.000 0.846 210 S HN 0.409 nan 8.310 nan 0.000 0.495 211 G N 4.868 113.693 108.800 0.041 0.000 2.485 211 G HA2 -0.195 3.766 3.960 0.002 0.000 0.221 211 G HA3 -0.195 3.766 3.960 0.002 0.000 0.221 211 G C 1.379 176.301 174.900 0.037 0.000 1.115 211 G CA 0.318 45.445 45.100 0.044 0.000 0.751 211 G HN 0.666 nan 8.290 nan 0.000 0.567 212 R N -0.261 120.256 120.500 0.029 0.000 2.357 212 R HA -0.000 4.341 4.340 0.002 0.000 0.202 212 R C 1.009 177.326 176.300 0.029 0.000 1.047 212 R CA -0.549 55.565 56.100 0.024 0.000 1.034 212 R CB -1.871 28.439 30.300 0.018 0.000 0.875 212 R HN 0.361 nan 8.270 nan 0.000 0.473 213 C N 3.296 122.625 119.300 0.048 0.000 2.624 213 C HA 0.181 4.642 4.460 0.002 0.000 0.397 213 C C 1.113 176.138 174.990 0.059 0.000 1.331 213 C CA -0.915 58.143 59.018 0.067 0.000 1.716 213 C CB -0.920 26.900 27.740 0.132 0.000 2.452 213 C HN 0.607 nan 8.230 nan 0.000 0.586 214 S N 7.191 122.912 115.700 0.036 0.000 2.575 214 S HA 0.125 4.596 4.470 0.002 0.000 0.295 214 S C -0.040 174.581 174.600 0.035 0.000 1.267 214 S CA 0.128 58.341 58.200 0.021 0.000 1.074 214 S CB 0.267 63.465 63.200 -0.004 0.000 0.829 214 S HN 0.819 nan 8.310 nan 0.000 0.497 215 K N 2.842 123.254 120.400 0.020 0.000 2.118 215 K HA 0.260 4.581 4.320 0.002 0.000 0.264 215 K C 0.602 177.202 176.600 0.001 0.000 1.000 215 K CA -0.729 55.566 56.287 0.013 0.000 0.929 215 K CB 0.448 32.949 32.500 0.001 0.000 1.021 215 K HN 0.863 nan 8.250 nan 0.000 0.463 216 N N 0.355 119.052 118.700 -0.006 0.000 2.460 216 N HA -0.068 4.673 4.740 0.002 0.000 0.296 216 N C 0.381 175.878 175.510 -0.021 0.000 1.319 216 N CA -0.120 52.922 53.050 -0.013 0.000 0.945 216 N CB -0.119 38.360 38.487 -0.013 0.000 1.096 216 N HN 0.576 nan 8.380 nan 0.000 0.538 217 D N -1.971 118.415 120.400 -0.024 0.000 2.336 217 D HA 0.004 4.645 4.640 0.002 0.000 0.229 217 D C -0.084 176.196 176.300 -0.033 0.000 1.061 217 D CA 0.418 54.402 54.000 -0.026 0.000 0.875 217 D CB -0.108 40.678 40.800 -0.023 0.000 0.904 217 D HN 0.522 nan 8.370 nan 0.000 0.525 218 K N -0.058 120.318 120.400 -0.040 0.000 2.501 218 K HA 0.080 4.401 4.320 0.002 0.000 0.204 218 K C -0.291 176.275 176.600 -0.057 0.000 1.067 218 K CA -0.284 55.973 56.287 -0.051 0.000 1.060 218 K CB 0.923 33.386 32.500 -0.062 0.000 0.873 218 K HN -0.234 nan 8.250 nan 0.000 0.540 219 D N 1.223 121.595 120.400 -0.046 0.000 3.079 219 D HA -0.168 4.473 4.640 0.002 0.000 0.214 219 D C -0.820 175.448 176.300 -0.052 0.000 1.145 219 D CA 1.078 55.053 54.000 -0.042 0.000 0.958 219 D CB -0.654 40.122 40.800 -0.041 0.000 1.117 219 D HN 0.410 nan 8.370 nan 0.000 0.416 220 E N 0.585 120.744 120.200 -0.068 0.000 2.313 220 E HA 0.180 4.531 4.350 0.002 0.000 0.276 220 E C 0.356 176.916 176.600 -0.067 0.000 1.031 220 E CA -0.295 56.043 56.400 -0.102 0.000 0.857 220 E CB 0.893 30.520 29.700 -0.122 0.000 1.040 220 E HN 0.040 nan 8.360 nan 0.000 0.408 221 K N 1.816 122.158 120.400 -0.097 0.000 2.419 221 K HA 0.182 4.504 4.320 0.002 0.000 0.282 221 K C -0.531 176.136 176.600 0.111 0.000 1.056 221 K CA -0.109 56.189 56.287 0.018 0.000 1.035 221 K CB 0.575 33.101 32.500 0.043 0.000 0.921 221 K HN 0.409 nan 8.250 nan 0.000 0.472 222 A N 4.348 127.267 122.820 0.164 0.000 2.340 222 A HA 0.515 4.836 4.320 0.002 0.000 0.331 222 A C -0.132 177.560 177.584 0.180 0.000 1.140 222 A CA -0.871 51.259 52.037 0.154 0.000 0.801 222 A CB 0.665 19.701 19.000 0.059 0.000 1.234 222 A HN 0.658 nan 8.150 nan 0.000 0.469 223 L N 1.700 123.018 121.223 0.157 0.000 2.475 223 L HA 0.245 4.587 4.340 0.002 0.000 0.253 223 L C -1.370 175.463 176.870 -0.062 0.000 1.198 223 L CA -1.681 53.190 54.840 0.052 0.000 0.814 223 L CB 0.389 42.489 42.059 0.068 0.000 1.134 223 L HN 0.495 nan 8.230 nan 0.000 0.478 224 P HA -0.164 nan 4.420 nan 0.000 0.218 224 P C 0.666 177.858 177.300 -0.182 0.000 1.146 224 P CA 1.219 64.142 63.100 -0.294 0.000 0.813 224 P CB -0.074 31.211 31.700 -0.691 0.000 0.778 225 N N -1.569 117.061 118.700 -0.116 0.000 2.463 225 N HA 0.051 4.792 4.740 0.002 0.000 0.181 225 N C 1.254 176.749 175.510 -0.026 0.000 1.078 225 N CA 1.171 54.190 53.050 -0.053 0.000 0.902 225 N CB -0.789 37.687 38.487 -0.018 0.000 0.970 225 N HN 0.186 nan 8.380 nan 0.000 0.451 226 G N -1.053 107.737 108.800 -0.018 0.000 2.192 226 G HA2 -0.230 3.731 3.960 0.002 0.000 0.193 226 G HA3 -0.230 3.731 3.960 0.002 0.000 0.193 226 G C -0.573 174.338 174.900 0.018 0.000 0.999 226 G CA -0.190 44.908 45.100 -0.004 0.000 0.659 226 G HN 0.437 nan 8.290 nan 0.000 0.503 227 E N 0.775 121.000 120.200 0.041 0.000 2.227 227 E HA 0.594 4.945 4.350 0.002 0.000 0.282 227 E C 0.633 177.289 176.600 0.092 0.000 1.015 227 E CA -0.004 56.432 56.400 0.060 0.000 0.823 227 E CB 1.355 31.100 29.700 0.075 0.000 1.081 227 E HN 0.593 nan 8.360 nan 0.000 0.396 228 A N 5.321 128.165 122.820 0.041 0.000 2.496 228 A HA -0.054 4.267 4.320 0.002 0.000 0.278 228 A C 0.947 178.550 177.584 0.031 0.000 1.137 228 A CA -0.214 51.815 52.037 -0.014 0.000 0.805 228 A CB -0.392 18.554 19.000 -0.091 0.000 1.077 228 A HN 0.962 nan 8.150 nan 0.000 0.513 229 W N 4.053 125.360 121.300 0.012 0.000 2.425 229 W HA -0.126 4.537 4.660 0.004 0.000 0.277 229 W C 0.753 177.285 176.519 0.021 0.000 1.231 229 W CA 1.030 58.398 57.345 0.039 0.000 1.248 229 W CB -0.646 28.857 29.460 0.071 0.000 1.117 229 W HN 0.632 nan 8.180 nan 0.000 0.568 230 I N 1.469 121.685 120.570 -0.590 0.000 2.233 230 I HA -0.126 4.045 4.170 0.002 0.000 0.243 230 I C -0.412 175.549 176.117 -0.260 0.000 1.093 230 I CA 0.707 61.640 61.300 -0.612 0.000 1.380 230 I CB -2.418 35.046 38.000 -0.894 0.000 1.067 230 I HN -0.185 nan 8.210 nan 0.000 0.413 231 P HA -0.136 nan 4.420 nan 0.000 0.214 231 P C 1.151 178.489 177.300 0.065 0.000 1.163 231 P CA 1.560 64.681 63.100 0.036 0.000 0.889 231 P CB -0.173 31.554 31.700 0.046 0.000 0.790 232 N N -0.737 118.000 118.700 0.062 0.000 2.137 232 N HA -0.169 4.573 4.740 0.002 0.000 0.190 232 N C 1.579 177.110 175.510 0.035 0.000 1.017 232 N CA 0.962 54.049 53.050 0.061 0.000 0.859 232 N CB -1.215 37.359 38.487 0.145 0.000 1.002 232 N HN 0.094 nan 8.380 nan 0.000 0.428 233 L N 0.567 121.851 121.223 0.100 0.000 2.072 233 L HA 0.009 4.350 4.340 0.002 0.000 0.205 233 L C 1.921 178.812 176.870 0.036 0.000 1.079 233 L CA 1.195 56.108 54.840 0.122 0.000 0.752 233 L CB -0.554 41.660 42.059 0.259 0.000 0.906 233 L HN -0.076 nan 8.230 nan 0.000 0.436 234 V N -0.399 119.514 119.914 -0.002 0.000 2.548 234 V HA -0.227 3.895 4.120 0.002 0.000 0.249 234 V C 2.575 178.494 176.094 -0.293 0.000 1.055 234 V CA 1.685 63.978 62.300 -0.012 0.000 1.065 234 V CB -0.662 31.222 31.823 0.102 0.000 0.681 234 V HN 0.473 nan 8.190 nan 0.000 0.462 235 K N 0.588 120.588 120.400 -0.666 0.000 2.026 235 K HA -0.172 4.150 4.320 0.002 0.000 0.208 235 K C 2.195 178.550 176.600 -0.409 0.000 1.048 235 K CA 1.637 57.306 56.287 -1.030 0.000 0.929 235 K CB -0.328 31.588 32.500 -0.974 0.000 0.713 235 K HN 0.422 nan 8.250 nan 0.000 0.439 236 A N 1.001 123.692 122.820 -0.215 0.000 1.873 236 A HA -0.096 4.225 4.320 0.002 0.000 0.215 236 A C 2.090 179.643 177.584 -0.052 0.000 1.186 236 A CA 1.330 53.310 52.037 -0.094 0.000 0.616 236 A CB -0.546 18.434 19.000 -0.032 0.000 0.823 236 A HN 0.324 nan 8.150 nan 0.000 0.442 237 I N -0.683 119.874 120.570 -0.023 0.000 2.127 237 I HA -0.261 3.910 4.170 0.002 0.000 0.241 237 I C 2.589 178.725 176.117 0.031 0.000 1.075 237 I CA 1.863 63.180 61.300 0.029 0.000 1.334 237 I CB -0.612 37.438 38.000 0.083 0.000 1.040 237 I HN 0.227 nan 8.210 nan 0.000 0.405 238 T N -0.105 114.457 114.554 0.013 0.000 2.802 238 T HA -0.227 4.124 4.350 0.002 0.000 0.269 238 T C 1.362 176.069 174.700 0.011 0.000 1.062 238 T CA 1.782 63.900 62.100 0.030 0.000 1.133 238 T CB -0.285 68.580 68.868 -0.006 0.000 0.852 238 T HN 0.313 nan 8.240 nan 0.000 0.485 239 D N -0.300 120.083 120.400 -0.028 0.000 2.216 239 D HA 0.056 4.698 4.640 0.002 0.000 0.208 239 D C 2.158 178.458 176.300 0.000 0.000 0.960 239 D CA 0.385 54.373 54.000 -0.020 0.000 0.861 239 D CB -0.086 40.685 40.800 -0.047 0.000 0.985 239 D HN 0.204 nan 8.370 nan 0.000 0.493 240 V N 1.098 121.014 119.914 0.003 0.000 2.379 240 V HA -0.123 3.999 4.120 0.002 0.000 0.245 240 V C 2.425 178.531 176.094 0.020 0.000 1.044 240 V CA 1.548 63.853 62.300 0.009 0.000 1.036 240 V CB -0.810 31.018 31.823 0.008 0.000 0.664 240 V HN 0.169 nan 8.190 nan 0.000 0.453 241 A N -0.793 122.049 122.820 0.036 0.000 2.076 241 A HA -0.215 4.106 4.320 0.002 0.000 0.220 241 A C 2.281 179.897 177.584 0.052 0.000 1.160 241 A CA 2.469 54.538 52.037 0.053 0.000 0.653 241 A CB -0.508 18.546 19.000 0.091 0.000 0.801 241 A HN 0.504 nan 8.150 nan 0.000 0.455 242 T N -0.460 114.121 114.554 0.045 0.000 2.959 242 T HA 0.002 4.354 4.350 0.002 0.000 0.254 242 T C 1.402 176.119 174.700 0.029 0.000 1.003 242 T CA 0.397 62.523 62.100 0.043 0.000 0.950 242 T CB -0.197 68.701 68.868 0.049 0.000 1.090 242 T HN 0.793 nan 8.240 nan 0.000 0.503 243 N N 2.245 120.957 118.700 0.020 0.000 2.651 243 N HA -0.116 4.626 4.740 0.002 0.000 0.193 243 N C 0.640 176.159 175.510 0.014 0.000 1.149 243 N CA 0.608 53.666 53.050 0.013 0.000 0.933 243 N CB -0.548 37.942 38.487 0.005 0.000 0.974 243 N HN 0.425 nan 8.380 nan 0.000 0.448 244 Q N -2.016 117.795 119.800 0.018 0.000 2.452 244 Q HA -0.213 4.129 4.340 0.002 0.000 0.248 244 Q C -0.709 175.300 176.000 0.015 0.000 0.874 244 Q CA 0.636 56.450 55.803 0.017 0.000 1.208 244 Q CB -0.557 28.191 28.738 0.017 0.000 1.569 244 Q HN 0.412 nan 8.270 nan 0.000 0.579 245 R N 1.276 121.785 120.500 0.014 0.000 2.694 245 R HA 0.168 4.510 4.340 0.002 0.000 0.268 245 R C 0.145 176.454 176.300 0.016 0.000 1.061 245 R CA 0.141 56.250 56.100 0.015 0.000 1.133 245 R CB 0.337 30.645 30.300 0.014 0.000 1.020 245 R HN 0.093 nan 8.270 nan 0.000 0.475 246 K N 1.238 121.649 120.400 0.018 0.000 2.412 246 K HA 0.134 4.456 4.320 0.002 0.000 0.281 246 K C 0.270 176.882 176.600 0.020 0.000 1.027 246 K CA -0.063 56.235 56.287 0.019 0.000 0.989 246 K CB 0.774 33.286 32.500 0.020 0.000 0.935 246 K HN 0.614 nan 8.250 nan 0.000 0.475 247 A N 3.505 126.339 122.820 0.022 0.000 2.429 247 A HA 0.151 4.472 4.320 0.002 0.000 0.242 247 A C 0.060 177.667 177.584 0.038 0.000 1.088 247 A CA -0.171 51.880 52.037 0.023 0.000 0.784 247 A CB 0.182 19.199 19.000 0.029 0.000 1.038 247 A HN 0.607 nan 8.150 nan 0.000 0.501 248 I N 1.814 122.402 120.570 0.030 0.000 2.313 248 I HA 0.122 4.294 4.170 0.002 0.000 0.286 248 I C 0.040 176.210 176.117 0.089 0.000 1.091 248 I CA 0.170 61.504 61.300 0.056 0.000 1.216 248 I CB -0.332 37.684 38.000 0.027 0.000 1.434 248 I HN 0.719 nan 8.210 nan 0.000 0.487 249 H N 5.197 124.281 119.070 0.023 0.000 2.742 249 H HA 0.396 4.953 4.556 0.002 0.000 0.302 249 H C -0.577 174.769 175.328 0.031 0.000 1.069 249 H CA -0.180 55.879 56.048 0.018 0.000 1.446 249 H CB 0.934 30.697 29.762 0.002 0.000 1.462 249 H HN 0.314 nan 8.280 nan 0.000 0.499 250 V N 5.646 125.511 119.914 -0.082 0.000 2.465 250 V HA 0.280 4.402 4.120 0.002 0.000 0.279 250 V C -0.190 175.884 176.094 -0.033 0.000 1.045 250 V CA -0.530 61.755 62.300 -0.025 0.000 0.938 250 V CB 1.056 32.869 31.823 -0.016 0.000 0.986 250 V HN 0.937 nan 8.190 nan 0.000 0.467 251 D N 0.000 120.421 120.400 0.036 0.000 6.856 251 D HA 0.000 4.641 4.640 0.002 0.000 0.175 251 D CA 0.000 54.023 54.000 0.039 0.000 0.868 251 D CB 0.000 40.867 40.800 0.112 0.000 0.688 251 D HN 0.000 nan 8.370 nan 0.000 0.683