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 1upf_1_A DATA FIRST_RESID 21 DATA SEQUENCE QEESILQDII TRFPNVVLMK QTAQLRAMMT IIRDKETPKE EFVFYADRLI DATA SEQUENCE RLLIEEALNE LPFQKKEVTT PLDVSYHGVS FYSKICGVSI VRAGESMESG DATA SEQUENCE LRAVCRGVRI GKILIQRDET TAEPKLIYEK LPADIRERWV MLLDPMCATA DATA SEQUENCE GSVCKAIEVL LRLGVKEERI IFVNILAAPQ GIERVFKEYP KVRMVTAAVD DATA SEQUENCE ICLNSRYYIV PGIGDFGDRY FGTM 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 21 Q HA 0.000 nan 4.340 nan 0.000 0.214 21 Q C 0.000 176.013 176.000 0.021 0.000 1.003 21 Q CA 0.000 55.814 55.803 0.018 0.000 1.022 21 Q CB 0.000 28.749 28.738 0.018 0.000 1.108 22 E N 0.975 121.187 120.200 0.021 0.000 2.147 22 E HA -0.266 4.084 4.350 0.000 0.000 0.199 22 E C 1.264 177.878 176.600 0.023 0.000 1.005 22 E CA 1.826 58.240 56.400 0.023 0.000 0.810 22 E CB 0.188 29.901 29.700 0.021 0.000 0.736 22 E HN 0.149 nan 8.360 nan 0.000 0.460 23 E N 0.325 120.537 120.200 0.019 0.000 2.106 23 E HA -0.138 4.212 4.350 0.000 0.000 0.192 23 E C 2.055 178.667 176.600 0.020 0.000 0.984 23 E CA 1.408 57.819 56.400 0.018 0.000 0.806 23 E CB -0.276 29.432 29.700 0.014 0.000 0.750 23 E HN 0.377 nan 8.360 nan 0.000 0.458 24 S N 0.596 116.308 115.700 0.020 0.000 2.344 24 S HA -0.172 4.298 4.470 0.000 0.000 0.217 24 S C 2.241 176.859 174.600 0.029 0.000 1.033 24 S CA 1.369 59.582 58.200 0.021 0.000 1.017 24 S CB -0.936 62.276 63.200 0.020 0.000 0.941 24 S HN 0.291 nan 8.310 nan 0.000 0.430 25 I N 2.253 122.843 120.570 0.034 0.000 2.091 25 I HA -0.273 3.897 4.170 0.000 0.000 0.240 25 I C 2.624 178.772 176.117 0.052 0.000 1.046 25 I CA 1.747 63.075 61.300 0.046 0.000 1.306 25 I CB -0.764 37.262 38.000 0.044 0.000 1.018 25 I HN 0.271 nan 8.210 nan 0.000 0.404 26 L N -0.107 121.141 121.223 0.042 0.000 2.013 26 L HA -0.273 4.067 4.340 0.000 0.000 0.212 26 L C 2.887 179.782 176.870 0.043 0.000 1.073 26 L CA 1.522 56.387 54.840 0.042 0.000 0.753 26 L CB -0.745 41.332 42.059 0.030 0.000 0.890 26 L HN 0.412 nan 8.230 nan 0.000 0.432 27 Q N -0.181 119.638 119.800 0.032 0.000 2.030 27 Q HA -0.289 4.051 4.340 0.000 0.000 0.204 27 Q C 1.849 177.865 176.000 0.027 0.000 0.986 27 Q CA 2.386 58.204 55.803 0.025 0.000 0.843 27 Q CB -0.468 28.279 28.738 0.016 0.000 0.904 27 Q HN 0.581 nan 8.270 nan 0.000 0.420 28 D N 0.205 120.624 120.400 0.032 0.000 2.104 28 D HA -0.168 4.472 4.640 0.000 0.000 0.194 28 D C 1.898 178.233 176.300 0.059 0.000 0.994 28 D CA 1.071 55.088 54.000 0.028 0.000 0.830 28 D CB -0.024 40.798 40.800 0.037 0.000 0.959 28 D HN 0.085 nan 8.370 nan 0.000 0.452 29 I N 0.598 121.242 120.570 0.124 0.000 2.208 29 I HA -0.215 3.955 4.170 0.000 0.000 0.245 29 I C 2.181 178.423 176.117 0.209 0.000 1.097 29 I CA 0.807 62.257 61.300 0.250 0.000 1.363 29 I CB -0.778 37.333 38.000 0.184 0.000 1.051 29 I HN 0.283 nan 8.210 nan 0.000 0.413 30 I N 0.777 121.408 120.570 0.102 0.000 2.394 30 I HA -0.206 3.964 4.170 0.000 0.000 0.251 30 I C 2.516 178.643 176.117 0.018 0.000 1.136 30 I CA 1.484 62.820 61.300 0.061 0.000 1.425 30 I CB -1.260 36.761 38.000 0.035 0.000 1.079 30 I HN 0.189 nan 8.210 nan 0.000 0.425 31 T N 0.743 115.292 114.554 -0.009 0.000 2.851 31 T HA -0.037 4.313 4.350 0.000 0.000 0.262 31 T C 1.767 176.375 174.700 -0.152 0.000 1.043 31 T CA 0.821 62.885 62.100 -0.061 0.000 1.140 31 T CB 0.008 68.845 68.868 -0.052 0.000 0.872 31 T HN 0.332 nan 8.240 nan 0.000 0.446 32 R N -0.041 120.308 120.500 -0.253 0.000 2.310 32 R HA 0.190 4.530 4.340 0.000 0.000 0.202 32 R C -0.602 175.133 176.300 -0.942 0.000 0.933 32 R CA 0.338 56.090 56.100 -0.579 0.000 1.054 32 R CB 0.186 30.014 30.300 -0.785 0.000 0.985 32 R HN 0.296 nan 8.270 nan 0.000 0.489 33 F N 0.864 120.734 119.950 -0.134 0.000 2.959 33 F HA 0.328 4.855 4.527 0.000 0.000 0.379 33 F C -1.984 173.648 175.800 -0.281 0.000 1.215 33 F CA -2.866 54.964 58.000 -0.283 0.000 1.190 33 F CB 1.890 40.734 39.000 -0.260 0.000 1.574 33 F HN -0.191 nan 8.300 nan 0.000 0.575 34 P HA 0.007 nan 4.420 nan 0.000 0.242 34 P C 0.360 177.616 177.300 -0.073 0.000 1.197 34 P CA 1.053 64.107 63.100 -0.077 0.000 0.765 34 P CB 0.224 31.883 31.700 -0.069 0.000 0.936 35 N N -0.995 117.594 118.700 -0.186 0.000 2.214 35 N HA 0.118 4.858 4.740 0.000 0.000 0.214 35 N C -0.379 175.179 175.510 0.081 0.000 1.132 35 N CA -0.214 52.811 53.050 -0.042 0.000 0.856 35 N CB 0.715 39.191 38.487 -0.018 0.000 1.020 35 N HN -0.041 nan 8.380 nan 0.000 0.509 36 V N 1.404 121.325 119.914 0.011 0.000 2.743 36 V HA 0.311 4.431 4.120 0.000 0.000 0.301 36 V C 0.141 176.271 176.094 0.062 0.000 1.057 36 V CA -0.286 62.073 62.300 0.099 0.000 1.006 36 V CB 2.122 34.002 31.823 0.095 0.000 1.024 36 V HN -0.204 nan 8.190 nan 0.000 0.473 37 V N 5.256 125.199 119.914 0.047 0.000 2.568 37 V HA 0.275 4.395 4.120 0.000 0.000 0.276 37 V C -0.464 175.632 176.094 0.004 0.000 1.002 37 V CA -0.268 62.048 62.300 0.027 0.000 0.879 37 V CB 1.555 33.397 31.823 0.032 0.000 1.040 37 V HN 0.653 nan 8.190 nan 0.000 0.457 38 L N 6.276 127.502 121.223 0.006 0.000 2.331 38 L HA 0.546 4.886 4.340 0.000 0.000 0.278 38 L C 0.572 177.437 176.870 -0.009 0.000 1.106 38 L CA -0.230 54.607 54.840 -0.004 0.000 0.824 38 L CB 1.488 43.551 42.059 0.008 0.000 1.142 38 L HN 0.811 nan 8.230 nan 0.000 0.443 39 M N 3.753 123.342 119.600 -0.019 0.000 2.226 39 M HA 0.257 4.738 4.480 0.000 0.000 0.324 39 M C -0.154 176.140 176.300 -0.009 0.000 1.112 39 M CA -0.394 54.896 55.300 -0.017 0.000 1.176 39 M CB 0.267 32.851 32.600 -0.026 0.000 1.430 39 M HN 0.464 nan 8.290 nan 0.000 0.462 40 K N 1.741 122.137 120.400 -0.008 0.000 2.430 40 K HA 0.020 4.340 4.320 0.000 0.000 0.280 40 K C -0.533 176.064 176.600 -0.004 0.000 1.063 40 K CA 0.041 56.325 56.287 -0.004 0.000 1.071 40 K CB -0.074 32.423 32.500 -0.005 0.000 0.899 40 K HN 0.507 nan 8.250 nan 0.000 0.473 41 Q N 3.147 122.947 119.800 -0.001 0.000 3.181 41 Q HA 0.007 4.347 4.340 0.000 0.000 0.293 41 Q C 0.106 176.107 176.000 0.001 0.000 1.406 41 Q CA 0.040 55.843 55.803 -0.000 0.000 1.026 41 Q CB -0.147 28.593 28.738 0.002 0.000 1.630 41 Q HN 0.806 nan 8.270 nan 0.000 0.553 42 T N -3.231 111.323 114.554 -0.000 0.000 2.748 42 T HA 0.326 4.676 4.350 0.000 0.000 0.304 42 T C 1.405 176.106 174.700 0.003 0.000 1.041 42 T CA 0.013 62.114 62.100 0.002 0.000 1.033 42 T CB 1.069 69.938 68.868 0.001 0.000 0.995 42 T HN 0.326 nan 8.240 nan 0.000 0.536 43 A N 0.119 122.942 122.820 0.005 0.000 2.015 43 A HA -0.030 4.290 4.320 0.000 0.000 0.219 43 A C 2.454 180.043 177.584 0.008 0.000 1.163 43 A CA 0.800 52.840 52.037 0.005 0.000 0.646 43 A CB -0.800 18.203 19.000 0.007 0.000 0.806 43 A HN 0.735 nan 8.150 nan 0.000 0.448 44 Q N -0.779 119.028 119.800 0.012 0.000 2.083 44 Q HA -0.096 4.244 4.340 0.000 0.000 0.198 44 Q C 2.096 178.106 176.000 0.016 0.000 0.969 44 Q CA 1.316 57.132 55.803 0.021 0.000 0.838 44 Q CB -0.657 28.096 28.738 0.024 0.000 0.900 44 Q HN 0.598 nan 8.270 nan 0.000 0.436 45 L N 1.053 122.281 121.223 0.007 0.000 1.971 45 L HA -0.216 4.124 4.340 0.000 0.000 0.215 45 L C 2.204 179.073 176.870 -0.002 0.000 1.072 45 L CA 1.867 56.708 54.840 0.001 0.000 0.758 45 L CB -0.481 41.575 42.059 -0.004 0.000 0.889 45 L HN 0.037 nan 8.230 nan 0.000 0.433 46 R N 0.174 120.673 120.500 -0.002 0.000 2.094 46 R HA -0.164 4.176 4.340 0.000 0.000 0.239 46 R C 2.269 178.559 176.300 -0.016 0.000 1.137 46 R CA 1.676 57.773 56.100 -0.006 0.000 0.943 46 R CB -1.649 28.649 30.300 -0.003 0.000 0.850 46 R HN 0.604 nan 8.270 nan 0.000 0.433 47 A N 0.779 123.589 122.820 -0.016 0.000 1.917 47 A HA -0.210 4.110 4.320 0.000 0.000 0.219 47 A C 2.385 179.922 177.584 -0.079 0.000 1.182 47 A CA 2.026 54.041 52.037 -0.037 0.000 0.633 47 A CB -0.481 18.510 19.000 -0.016 0.000 0.819 47 A HN 0.268 nan 8.150 nan 0.000 0.448 48 M N -2.474 117.100 119.600 -0.042 0.000 2.067 48 M HA -0.157 4.323 4.480 0.000 0.000 0.260 48 M C 2.432 178.685 176.300 -0.079 0.000 1.069 48 M CA 1.942 57.214 55.300 -0.047 0.000 1.117 48 M CB -0.361 32.261 32.600 0.036 0.000 1.334 48 M HN 0.433 nan 8.290 nan 0.000 0.407 49 M N 0.334 119.911 119.600 -0.039 0.000 2.106 49 M HA -0.195 4.285 4.480 0.000 0.000 0.259 49 M C 2.408 178.688 176.300 -0.034 0.000 1.068 49 M CA 2.318 57.605 55.300 -0.023 0.000 1.100 49 M CB -0.801 31.797 32.600 -0.005 0.000 1.351 49 M HN 0.442 nan 8.290 nan 0.000 0.404 50 T N -0.810 113.714 114.554 -0.050 0.000 2.720 50 T HA -0.157 4.194 4.350 0.000 0.000 0.268 50 T C 1.636 176.290 174.700 -0.077 0.000 1.037 50 T CA 1.865 63.933 62.100 -0.053 0.000 1.144 50 T CB -0.274 68.573 68.868 -0.035 0.000 0.864 50 T HN 0.248 nan 8.240 nan 0.000 0.444 51 I N 2.035 122.511 120.570 -0.156 0.000 2.406 51 I HA 0.118 4.288 4.170 0.000 0.000 0.249 51 I C 2.370 178.424 176.117 -0.105 0.000 1.122 51 I CA 0.211 61.393 61.300 -0.197 0.000 1.431 51 I CB -0.832 36.882 38.000 -0.477 0.000 1.087 51 I HN 0.505 nan 8.210 nan 0.000 0.424 52 I N 0.658 121.153 120.570 -0.125 0.000 2.286 52 I HA -0.288 3.882 4.170 0.000 0.000 0.248 52 I C 2.322 178.500 176.117 0.101 0.000 1.115 52 I CA 1.573 62.797 61.300 -0.128 0.000 1.392 52 I CB -0.339 37.438 38.000 -0.371 0.000 1.065 52 I HN 0.200 nan 8.210 nan 0.000 0.418 53 R N 0.957 121.504 120.500 0.078 0.000 2.148 53 R HA -0.019 4.321 4.340 0.000 0.000 0.223 53 R C 0.686 177.045 176.300 0.099 0.000 1.088 53 R CA 0.370 56.539 56.100 0.114 0.000 0.985 53 R CB -0.665 29.682 30.300 0.078 0.000 0.880 53 R HN 0.406 nan 8.270 nan 0.000 0.451 54 D N 2.280 122.721 120.400 0.067 0.000 2.493 54 D HA -0.084 4.556 4.640 0.000 0.000 0.240 54 D C 0.849 177.186 176.300 0.063 0.000 1.142 54 D CA 0.347 54.376 54.000 0.048 0.000 0.872 54 D CB 0.929 41.742 40.800 0.021 0.000 1.173 54 D HN 0.229 nan 8.370 nan 0.000 0.467 55 K N 3.117 123.539 120.400 0.037 0.000 2.217 55 K HA -0.078 4.242 4.320 0.000 0.000 0.202 55 K C 0.915 177.523 176.600 0.014 0.000 1.051 55 K CA 0.720 57.020 56.287 0.022 0.000 0.952 55 K CB 0.150 32.654 32.500 0.006 0.000 0.736 55 K HN 0.306 nan 8.250 nan 0.000 0.453 56 E N 1.477 121.687 120.200 0.016 0.000 2.358 56 E HA -0.012 4.338 4.350 0.000 0.000 0.195 56 E C 0.127 176.740 176.600 0.022 0.000 1.010 56 E CA 0.451 56.858 56.400 0.011 0.000 0.856 56 E CB -0.301 29.404 29.700 0.007 0.000 0.795 56 E HN 0.223 nan 8.360 nan 0.000 0.504 57 T N 5.084 119.667 114.554 0.048 0.000 2.800 57 T HA 0.038 4.388 4.350 0.000 0.000 0.283 57 T C -2.250 172.496 174.700 0.076 0.000 0.999 57 T CA -0.651 61.496 62.100 0.077 0.000 1.176 57 T CB 0.275 69.234 68.868 0.151 0.000 0.973 57 T HN 0.019 nan 8.240 nan 0.000 0.519 58 P HA 0.128 nan 4.420 nan 0.000 0.271 58 P C 0.914 178.256 177.300 0.070 0.000 1.216 58 P CA -0.575 62.550 63.100 0.041 0.000 0.776 58 P CB 0.707 32.425 31.700 0.031 0.000 0.881 59 K N 3.212 123.621 120.400 0.014 0.000 2.163 59 K HA -0.273 4.047 4.320 0.000 0.000 0.210 59 K C 1.200 177.827 176.600 0.044 0.000 1.048 59 K CA 1.897 58.182 56.287 -0.004 0.000 0.928 59 K CB -0.398 32.060 32.500 -0.070 0.000 0.716 59 K HN 0.457 nan 8.250 nan 0.000 0.459 60 E N 0.982 121.205 120.200 0.038 0.000 2.072 60 E HA -0.174 4.176 4.350 0.000 0.000 0.191 60 E C 1.871 178.535 176.600 0.107 0.000 0.985 60 E CA 0.937 57.359 56.400 0.035 0.000 0.801 60 E CB -0.262 29.441 29.700 0.005 0.000 0.750 60 E HN 0.439 nan 8.360 nan 0.000 0.452 61 E N 0.472 120.765 120.200 0.154 0.000 2.072 61 E HA -0.083 4.267 4.350 0.000 0.000 0.190 61 E C 1.871 178.701 176.600 0.383 0.000 0.982 61 E CA 0.434 57.005 56.400 0.285 0.000 0.803 61 E CB -0.388 29.451 29.700 0.232 0.000 0.755 61 E HN 0.256 nan 8.360 nan 0.000 0.453 62 F N 1.503 121.526 119.950 0.120 0.000 2.069 62 F HA -0.242 4.285 4.527 0.000 0.000 0.298 62 F C 2.303 178.134 175.800 0.052 0.000 1.113 62 F CA 1.227 59.264 58.000 0.063 0.000 1.214 62 F CB -0.394 38.575 39.000 -0.053 0.000 0.978 62 F HN -0.214 nan 8.300 nan 0.000 0.474 63 V N 0.297 120.311 119.914 0.166 0.000 2.332 63 V HA -0.327 3.793 4.120 0.000 0.000 0.248 63 V C 2.236 178.344 176.094 0.023 0.000 1.055 63 V CA 2.212 64.486 62.300 -0.044 0.000 1.038 63 V CB -1.006 30.685 31.823 -0.219 0.000 0.651 63 V HN 0.527 nan 8.190 nan 0.000 0.450 64 F N 0.059 119.967 119.950 -0.070 0.000 2.134 64 F HA -0.224 4.303 4.527 -0.000 0.000 0.299 64 F C 2.167 177.845 175.800 -0.203 0.000 1.097 64 F CA 1.775 59.685 58.000 -0.150 0.000 1.264 64 F CB -0.422 38.441 39.000 -0.229 0.000 1.001 64 F HN 0.197 nan 8.300 nan 0.000 0.479 65 Y N 0.129 120.350 120.300 -0.131 0.000 2.373 65 Y HA 0.049 4.599 4.550 0.000 0.000 0.293 65 Y C 2.519 178.261 175.900 -0.263 0.000 1.129 65 Y CA 0.909 58.854 58.100 -0.257 0.000 1.226 65 Y CB -1.009 37.410 38.460 -0.068 0.000 1.000 65 Y HN 0.185 nan 8.280 nan 0.000 0.549 66 A N 0.084 122.838 122.820 -0.110 0.000 1.898 66 A HA -0.160 4.160 4.320 0.000 0.000 0.216 66 A C 1.831 179.412 177.584 -0.005 0.000 1.181 66 A CA 1.910 53.921 52.037 -0.043 0.000 0.620 66 A CB -0.587 18.455 19.000 0.070 0.000 0.819 66 A HN 0.296 nan 8.150 nan 0.000 0.442 67 D N -0.688 119.692 120.400 -0.033 0.000 2.117 67 D HA -0.139 4.501 4.640 0.000 0.000 0.197 67 D C 2.058 178.262 176.300 -0.161 0.000 0.987 67 D CA 1.172 55.137 54.000 -0.058 0.000 0.829 67 D CB -0.335 40.428 40.800 -0.061 0.000 0.961 67 D HN 0.481 nan 8.370 nan 0.000 0.460 68 R N 0.130 120.444 120.500 -0.310 0.000 2.080 68 R HA -0.142 4.198 4.340 0.000 0.000 0.236 68 R C 2.326 178.536 176.300 -0.151 0.000 1.137 68 R CA 0.954 56.873 56.100 -0.302 0.000 0.943 68 R CB -0.529 29.494 30.300 -0.461 0.000 0.846 68 R HN 0.120 nan 8.270 nan 0.000 0.431 69 L N 1.105 122.265 121.223 -0.105 0.000 2.042 69 L HA -0.170 4.170 4.340 0.000 0.000 0.210 69 L C 2.056 178.890 176.870 -0.059 0.000 1.076 69 L CA 1.703 56.509 54.840 -0.056 0.000 0.749 69 L CB -0.314 41.728 42.059 -0.029 0.000 0.893 69 L HN 0.268 nan 8.230 nan 0.000 0.432 70 I N -1.067 119.468 120.570 -0.058 0.000 2.163 70 I HA -0.286 3.884 4.170 0.000 0.000 0.243 70 I C 2.646 178.724 176.117 -0.065 0.000 1.085 70 I CA 0.978 62.243 61.300 -0.058 0.000 1.347 70 I CB -0.468 37.505 38.000 -0.046 0.000 1.044 70 I HN 0.224 nan 8.210 nan 0.000 0.408 71 R N 0.664 121.122 120.500 -0.071 0.000 2.096 71 R HA -0.152 4.188 4.340 0.000 0.000 0.240 71 R C 2.285 178.545 176.300 -0.066 0.000 1.139 71 R CA 1.583 57.641 56.100 -0.069 0.000 0.952 71 R CB -0.843 29.410 30.300 -0.078 0.000 0.854 71 R HN 0.398 nan 8.270 nan 0.000 0.436 72 L N 0.357 121.541 121.223 -0.065 0.000 2.083 72 L HA -0.204 4.136 4.340 0.000 0.000 0.209 72 L C 2.496 179.332 176.870 -0.057 0.000 1.083 72 L CA 0.709 55.515 54.840 -0.056 0.000 0.752 72 L CB -0.386 41.645 42.059 -0.048 0.000 0.899 72 L HN 0.150 nan 8.230 nan 0.000 0.433 73 L N -0.291 120.895 121.223 -0.061 0.000 2.056 73 L HA -0.192 4.148 4.340 0.000 0.000 0.207 73 L C 2.361 179.190 176.870 -0.069 0.000 1.078 73 L CA 1.588 56.388 54.840 -0.066 0.000 0.749 73 L CB -0.257 41.756 42.059 -0.077 0.000 0.901 73 L HN 0.078 nan 8.230 nan 0.000 0.433 74 I N -0.455 120.074 120.570 -0.069 0.000 2.179 74 I HA -0.213 3.957 4.170 0.000 0.000 0.242 74 I C 2.441 178.511 176.117 -0.079 0.000 1.088 74 I CA 1.125 62.383 61.300 -0.070 0.000 1.357 74 I CB -1.019 36.942 38.000 -0.065 0.000 1.051 74 I HN 0.368 nan 8.210 nan 0.000 0.409 75 E N 0.678 120.831 120.200 -0.078 0.000 2.085 75 E HA -0.273 4.077 4.350 0.000 0.000 0.194 75 E C 1.969 178.520 176.600 -0.082 0.000 0.994 75 E CA 1.320 57.668 56.400 -0.088 0.000 0.801 75 E CB -0.177 29.477 29.700 -0.075 0.000 0.743 75 E HN 0.437 nan 8.360 nan 0.000 0.453 76 E N 1.073 121.235 120.200 -0.064 0.000 2.023 76 E HA -0.145 4.205 4.350 0.000 0.000 0.196 76 E C 1.964 178.535 176.600 -0.049 0.000 1.003 76 E CA 1.624 57.994 56.400 -0.050 0.000 0.809 76 E CB -0.426 29.249 29.700 -0.042 0.000 0.755 76 E HN 0.186 nan 8.360 nan 0.000 0.449 77 A N 0.561 123.349 122.820 -0.054 0.000 1.917 77 A HA -0.203 4.117 4.320 0.000 0.000 0.219 77 A C 2.310 179.859 177.584 -0.060 0.000 1.182 77 A CA 1.838 53.849 52.037 -0.043 0.000 0.633 77 A CB -1.007 17.966 19.000 -0.045 0.000 0.819 77 A HN 0.368 nan 8.150 nan 0.000 0.448 78 L N -0.589 120.566 121.223 -0.112 0.000 2.349 78 L HA -0.190 4.150 4.340 0.000 0.000 0.220 78 L C 1.757 178.505 176.870 -0.203 0.000 1.130 78 L CA 1.229 55.953 54.840 -0.194 0.000 0.791 78 L CB -0.733 41.149 42.059 -0.296 0.000 0.918 78 L HN 0.438 nan 8.230 nan 0.000 0.444 79 N N -0.433 118.210 118.700 -0.095 0.000 2.520 79 N HA -0.131 4.609 4.740 0.000 0.000 0.185 79 N C 1.427 177.006 175.510 0.115 0.000 1.068 79 N CA 0.317 53.381 53.050 0.022 0.000 0.911 79 N CB 0.095 38.598 38.487 0.026 0.000 0.961 79 N HN 0.229 nan 8.380 nan 0.000 0.446 80 E N 0.248 120.480 120.200 0.053 0.000 2.481 80 E HA 0.069 4.419 4.350 0.000 0.000 0.195 80 E C 0.210 176.805 176.600 -0.010 0.000 1.047 80 E CA 0.193 56.638 56.400 0.074 0.000 0.867 80 E CB 0.046 29.802 29.700 0.094 0.000 0.858 80 E HN 0.415 nan 8.360 nan 0.000 0.513 81 L N 2.109 123.290 121.223 -0.070 0.000 2.456 81 L HA 0.270 4.610 4.340 0.000 0.000 0.257 81 L C -1.928 174.844 176.870 -0.164 0.000 1.162 81 L CA -2.025 52.576 54.840 -0.397 0.000 0.808 81 L CB -0.044 41.767 42.059 -0.415 0.000 1.136 81 L HN -0.159 nan 8.230 nan 0.000 0.466 82 P HA 0.209 nan 4.420 nan 0.000 0.275 82 P C -1.265 175.745 177.300 -0.484 0.000 1.228 82 P CA -0.076 62.772 63.100 -0.421 0.000 0.786 82 P CB 0.646 32.098 31.700 -0.413 0.000 0.927 83 F N -0.497 119.209 119.950 -0.407 0.000 2.576 83 F HA 0.536 5.063 4.527 -0.000 0.000 0.313 83 F C 1.013 176.782 175.800 -0.051 0.000 1.078 83 F CA -1.225 56.416 58.000 -0.598 0.000 0.921 83 F CB 0.368 38.472 39.000 -1.494 0.000 1.232 83 F HN 0.071 nan 8.300 nan 0.000 0.459 84 Q N 1.673 121.625 119.800 0.253 0.000 1.732 84 Q HA 0.103 4.443 4.340 0.000 0.000 0.350 84 Q C -0.586 175.459 176.000 0.074 0.000 0.976 84 Q CA 1.662 57.519 55.803 0.090 0.000 0.895 84 Q CB -0.161 28.599 28.738 0.037 0.000 0.934 84 Q HN 0.793 nan 8.270 nan 0.000 0.413 85 K N -1.866 118.601 120.400 0.112 0.000 3.487 85 K HA 0.287 4.607 4.320 0.000 0.000 0.444 85 K C -1.505 175.130 176.600 0.058 0.000 1.232 85 K CA -0.154 56.193 56.287 0.100 0.000 0.984 85 K CB -0.517 32.032 32.500 0.081 0.000 1.196 85 K HN 0.170 nan 8.250 nan 0.000 0.443 86 K N 0.701 121.131 120.400 0.049 0.000 2.565 86 K HA 0.398 4.718 4.320 0.000 0.000 0.251 86 K C -1.486 175.101 176.600 -0.020 0.000 0.956 86 K CA -0.563 55.740 56.287 0.028 0.000 0.809 86 K CB 1.770 34.299 32.500 0.050 0.000 1.267 86 K HN 0.642 nan 8.250 nan 0.000 0.438 87 E N 4.090 124.249 120.200 -0.069 0.000 2.175 87 E HA 0.400 4.750 4.350 0.000 0.000 0.278 87 E C -1.171 175.360 176.600 -0.115 0.000 0.969 87 E CA -0.625 55.634 56.400 -0.235 0.000 0.796 87 E CB 1.554 31.035 29.700 -0.365 0.000 1.104 87 E HN 0.470 nan 8.360 nan 0.000 0.395 88 V N 0.956 120.827 119.914 -0.071 0.000 3.040 88 V HA 0.710 4.830 4.120 0.000 0.000 0.312 88 V C -0.349 175.753 176.094 0.014 0.000 1.115 88 V CA -0.633 61.671 62.300 0.007 0.000 0.998 88 V CB 1.581 33.444 31.823 0.066 0.000 1.042 88 V HN 0.688 nan 8.190 nan 0.000 0.433 89 T N 1.312 115.872 114.554 0.009 0.000 2.823 89 T HA 0.670 5.020 4.350 0.000 0.000 0.279 89 T C 0.187 174.895 174.700 0.013 0.000 0.998 89 T CA 0.364 62.472 62.100 0.013 0.000 0.994 89 T CB 1.148 70.017 68.868 0.002 0.000 0.960 89 T HN 1.678 nan 8.240 nan 0.000 0.448 90 T N 2.598 117.161 114.554 0.016 0.000 2.824 90 T HA 0.457 4.807 4.350 0.000 0.000 0.277 90 T C -1.591 173.106 174.700 -0.006 0.000 0.975 90 T CA -1.627 60.470 62.100 -0.006 0.000 0.966 90 T CB 0.569 69.427 68.868 -0.016 0.000 1.054 90 T HN 0.395 nan 8.240 nan 0.000 0.533 91 P HA 0.022 nan 4.420 nan 0.000 0.220 91 P C 1.461 178.757 177.300 -0.006 0.000 1.148 91 P CA 0.594 63.687 63.100 -0.010 0.000 0.803 91 P CB -0.095 31.595 31.700 -0.016 0.000 0.782 92 L N -0.470 120.750 121.223 -0.005 0.000 2.675 92 L HA -0.047 4.293 4.340 0.000 0.000 0.238 92 L C 0.107 176.981 176.870 0.007 0.000 1.155 92 L CA 1.268 56.109 54.840 0.002 0.000 0.881 92 L CB -1.732 40.330 42.059 0.004 0.000 1.008 92 L HN 0.083 nan 8.230 nan 0.000 0.443 93 D N -0.495 119.909 120.400 0.006 0.000 2.911 93 D HA -0.156 4.484 4.640 0.000 0.000 0.227 93 D C 0.181 176.489 176.300 0.013 0.000 1.164 93 D CA 1.106 55.110 54.000 0.008 0.000 0.782 93 D CB -1.008 39.795 40.800 0.006 0.000 1.094 93 D HN 0.330 nan 8.370 nan 0.000 0.425 94 V N -3.162 116.764 119.914 0.020 0.000 3.113 94 V HA 0.893 5.013 4.120 0.000 0.000 0.316 94 V C 0.242 176.357 176.094 0.034 0.000 1.125 94 V CA -0.026 62.291 62.300 0.029 0.000 1.026 94 V CB 2.465 34.310 31.823 0.037 0.000 1.080 94 V HN 0.179 nan 8.190 nan 0.000 0.444 95 S N 1.616 117.334 115.700 0.030 0.000 2.608 95 S HA 0.726 5.196 4.470 0.000 0.000 0.291 95 S C -1.006 173.613 174.600 0.031 0.000 1.146 95 S CA -0.474 57.725 58.200 -0.002 0.000 1.043 95 S CB 1.373 64.524 63.200 -0.081 0.000 1.037 95 S HN 1.341 nan 8.310 nan 0.000 0.520 96 Y N 0.998 121.201 120.300 -0.162 0.000 2.376 96 Y HA 0.441 4.991 4.550 0.000 0.000 0.340 96 Y C -0.940 174.808 175.900 -0.253 0.000 0.965 96 Y CA -0.935 57.092 58.100 -0.121 0.000 1.078 96 Y CB 1.326 39.750 38.460 -0.059 0.000 1.193 96 Y HN 0.897 nan 8.280 nan 0.000 0.452 97 H N 4.322 122.914 119.070 -0.796 0.000 2.787 97 H HA 0.478 5.034 4.556 0.000 0.000 0.275 97 H C 0.460 175.388 175.328 -0.666 0.000 1.183 97 H CA 0.315 56.048 56.048 -0.525 0.000 1.290 97 H CB 0.622 30.200 29.762 -0.307 0.000 1.438 97 H HN 0.874 nan 8.280 nan 0.000 0.487 98 G N 1.422 110.066 108.800 -0.259 0.000 2.857 98 G HA2 0.596 4.556 3.960 0.000 0.000 0.217 98 G HA3 0.596 4.556 3.960 0.000 0.000 0.217 98 G C -0.625 174.289 174.900 0.023 0.000 1.357 98 G CA -0.214 44.883 45.100 -0.004 0.000 1.033 98 G HN 0.594 nan 8.290 nan 0.000 0.571 99 V N -3.427 116.518 119.914 0.052 0.000 3.087 99 V HA 0.858 4.978 4.120 0.000 0.000 0.306 99 V C -0.692 175.437 176.094 0.059 0.000 1.187 99 V CA -0.476 61.841 62.300 0.028 0.000 0.999 99 V CB 1.398 33.142 31.823 -0.132 0.000 1.049 99 V HN 1.149 nan 8.190 nan 0.000 0.431 100 S N 2.025 117.768 115.700 0.072 0.000 2.549 100 S HA 0.845 5.315 4.470 0.000 0.000 0.280 100 S C -1.525 173.146 174.600 0.119 0.000 1.109 100 S CA -0.435 57.849 58.200 0.140 0.000 0.905 100 S CB 1.528 64.815 63.200 0.145 0.000 1.081 100 S HN 0.724 nan 8.310 nan 0.000 0.477 101 F N 4.182 124.209 119.950 0.128 0.000 2.404 101 F HA 0.382 4.909 4.527 0.000 0.000 0.354 101 F C 0.489 176.302 175.800 0.021 0.000 1.122 101 F CA -0.491 57.530 58.000 0.035 0.000 1.080 101 F CB 1.145 40.117 39.000 -0.046 0.000 1.131 101 F HN 0.757 nan 8.300 nan 0.000 0.471 102 Y N -0.550 119.811 120.300 0.102 0.000 2.481 102 Y HA 0.454 5.004 4.550 0.000 0.000 0.247 102 Y C 0.380 176.312 175.900 0.053 0.000 1.151 102 Y CA -0.730 57.407 58.100 0.061 0.000 1.238 102 Y CB -0.823 37.653 38.460 0.026 0.000 1.179 102 Y HN 0.225 nan 8.280 nan 0.000 0.524 103 S N 1.215 116.689 115.700 -0.376 0.000 2.645 103 S HA 0.368 4.838 4.470 0.000 0.000 0.266 103 S C -0.478 174.121 174.600 -0.001 0.000 1.258 103 S CA -0.935 57.156 58.200 -0.183 0.000 0.990 103 S CB 1.173 64.094 63.200 -0.465 0.000 0.967 103 S HN 0.280 nan 8.310 nan 0.000 0.556 104 K N 1.132 121.608 120.400 0.127 0.000 2.274 104 K HA 0.610 4.930 4.320 0.000 0.000 0.262 104 K C -0.331 176.382 176.600 0.189 0.000 0.961 104 K CA -0.364 56.002 56.287 0.133 0.000 0.833 104 K CB 1.035 33.618 32.500 0.138 0.000 1.102 104 K HN 0.667 nan 8.250 nan 0.000 0.436 105 I N -1.194 119.449 120.570 0.121 0.000 3.322 105 I HA 0.761 4.931 4.170 0.000 0.000 0.313 105 I C -0.748 175.419 176.117 0.084 0.000 1.129 105 I CA -0.869 60.514 61.300 0.139 0.000 0.963 105 I CB 2.056 40.108 38.000 0.087 0.000 1.273 105 I HN 0.807 nan 8.210 nan 0.000 0.473 106 C N 0.059 119.405 119.300 0.076 0.000 3.306 106 C HA 0.918 5.378 4.460 0.000 0.000 0.335 106 C C -0.045 174.968 174.990 0.038 0.000 1.382 106 C CA -0.145 58.899 59.018 0.045 0.000 1.254 106 C CB 0.819 28.580 27.740 0.035 0.000 1.555 106 C HN 1.275 nan 8.230 nan 0.000 0.463 107 G N 0.110 108.925 108.800 0.025 0.000 2.416 107 G HA2 0.674 4.634 3.960 0.000 0.000 0.329 107 G HA3 0.674 4.634 3.960 0.000 0.000 0.329 107 G C -1.370 173.539 174.900 0.015 0.000 1.173 107 G CA -0.564 44.549 45.100 0.021 0.000 0.929 107 G HN 1.292 nan 8.290 nan 0.000 0.475 108 V N 1.778 121.699 119.914 0.011 0.000 2.443 108 V HA 0.498 4.618 4.120 0.000 0.000 0.293 108 V C 0.125 176.220 176.094 0.002 0.000 1.021 108 V CA -0.932 61.367 62.300 -0.002 0.000 0.848 108 V CB 1.289 33.097 31.823 -0.025 0.000 0.998 108 V HN 0.958 nan 8.190 nan 0.000 0.424 109 S N 5.527 121.233 115.700 0.009 0.000 2.525 109 S HA 0.702 5.172 4.470 0.000 0.000 0.290 109 S C -0.489 174.117 174.600 0.009 0.000 1.152 109 S CA -0.799 57.410 58.200 0.015 0.000 1.072 109 S CB 1.723 64.943 63.200 0.033 0.000 1.027 109 S HN 0.431 nan 8.310 nan 0.000 0.500 110 I N 3.083 123.655 120.570 0.003 0.000 2.312 110 I HA 0.210 4.380 4.170 0.000 0.000 0.291 110 I C 0.020 176.150 176.117 0.021 0.000 1.031 110 I CA -0.642 60.654 61.300 -0.006 0.000 1.293 110 I CB 0.882 38.862 38.000 -0.034 0.000 1.403 110 I HN 0.478 nan 8.210 nan 0.000 0.484 111 V N 8.442 128.374 119.914 0.031 0.000 2.655 111 V HA 0.121 4.241 4.120 0.000 0.000 0.300 111 V C 1.598 177.711 176.094 0.032 0.000 1.044 111 V CA 0.096 62.418 62.300 0.036 0.000 1.095 111 V CB 1.096 32.945 31.823 0.043 0.000 0.952 111 V HN 0.735 nan 8.190 nan 0.000 0.485 112 R N 2.902 123.430 120.500 0.046 0.000 2.123 112 R HA 0.119 4.459 4.340 0.000 0.000 0.209 112 R C 2.276 178.690 176.300 0.191 0.000 1.078 112 R CA 1.003 57.133 56.100 0.050 0.000 1.028 112 R CB -0.218 30.100 30.300 0.030 0.000 0.939 112 R HN 0.854 nan 8.270 nan 0.000 0.463 113 A N 0.914 123.865 122.820 0.219 0.000 1.915 113 A HA -0.209 4.111 4.320 0.000 0.000 0.220 113 A C 2.237 179.882 177.584 0.103 0.000 1.198 113 A CA 2.204 54.386 52.037 0.241 0.000 0.647 113 A CB -1.448 17.650 19.000 0.164 0.000 0.825 113 A HN 0.504 nan 8.150 nan 0.000 0.456 114 G N -0.700 108.129 108.800 0.048 0.000 2.462 114 G HA2 -0.225 3.735 3.960 0.000 0.000 0.220 114 G HA3 -0.225 3.735 3.960 0.000 0.000 0.220 114 G C 1.312 176.236 174.900 0.040 0.000 1.121 114 G CA 1.033 46.138 45.100 0.009 0.000 0.758 114 G HN 0.742 nan 8.290 nan 0.000 0.559 115 E N 0.979 121.249 120.200 0.116 0.000 2.153 115 E HA -0.143 4.207 4.350 0.000 0.000 0.194 115 E C 2.817 179.507 176.600 0.151 0.000 0.988 115 E CA 1.158 57.651 56.400 0.154 0.000 0.811 115 E CB -0.157 29.661 29.700 0.197 0.000 0.746 115 E HN 0.611 nan 8.360 nan 0.000 0.466 116 S N 1.001 116.744 115.700 0.072 0.000 2.420 116 S HA -0.185 4.285 4.470 0.000 0.000 0.237 116 S C 1.927 176.411 174.600 -0.193 0.000 1.023 116 S CA 1.156 59.158 58.200 -0.329 0.000 0.991 116 S CB -0.309 62.334 63.200 -0.928 0.000 0.792 116 S HN 0.227 nan 8.310 nan 0.000 0.488 117 M N 0.923 120.461 119.600 -0.103 0.000 2.556 117 M HA 0.174 4.654 4.480 0.000 0.000 0.245 117 M C 1.824 178.112 176.300 -0.019 0.000 1.128 117 M CA 0.426 55.684 55.300 -0.071 0.000 1.069 117 M CB -0.300 32.250 32.600 -0.083 0.000 1.469 117 M HN 0.337 nan 8.290 nan 0.000 0.494 118 E N 0.911 121.120 120.200 0.014 0.000 2.085 118 E HA -0.147 4.203 4.350 0.000 0.000 0.194 118 E C 2.037 178.654 176.600 0.028 0.000 0.994 118 E CA 1.752 58.169 56.400 0.029 0.000 0.801 118 E CB -0.182 29.549 29.700 0.053 0.000 0.743 118 E HN 0.499 nan 8.360 nan 0.000 0.453 119 S N 0.838 116.564 115.700 0.043 0.000 2.382 119 S HA -0.132 4.338 4.470 0.000 0.000 0.228 119 S C 2.215 176.826 174.600 0.018 0.000 1.027 119 S CA 1.002 59.228 58.200 0.044 0.000 0.991 119 S CB -0.699 62.544 63.200 0.072 0.000 0.823 119 S HN 0.448 nan 8.310 nan 0.000 0.469 120 G N 1.684 110.487 108.800 0.005 0.000 2.432 120 G HA2 -0.114 3.846 3.960 0.000 0.000 0.219 120 G HA3 -0.114 3.846 3.960 0.000 0.000 0.219 120 G C 1.351 176.238 174.900 -0.022 0.000 1.135 120 G CA 0.756 45.846 45.100 -0.016 0.000 0.767 120 G HN 0.400 nan 8.290 nan 0.000 0.550 121 L N 0.477 121.690 121.223 -0.017 0.000 2.072 121 L HA 0.186 4.526 4.340 0.000 0.000 0.205 121 L C 2.729 179.589 176.870 -0.016 0.000 1.079 121 L CA 1.335 56.162 54.840 -0.022 0.000 0.752 121 L CB -0.509 41.542 42.059 -0.013 0.000 0.906 121 L HN 0.077 nan 8.230 nan 0.000 0.436 122 R N -0.709 119.790 120.500 -0.003 0.000 2.148 122 R HA -0.039 4.302 4.340 0.000 0.000 0.227 122 R C 2.109 178.406 176.300 -0.005 0.000 1.103 122 R CA 1.000 57.100 56.100 0.001 0.000 0.983 122 R CB -0.419 29.890 30.300 0.014 0.000 0.874 122 R HN 0.492 nan 8.270 nan 0.000 0.451 123 A N 0.847 123.663 122.820 -0.008 0.000 1.933 123 A HA -0.125 4.195 4.320 0.000 0.000 0.218 123 A C 2.244 179.814 177.584 -0.023 0.000 1.175 123 A CA 1.779 53.809 52.037 -0.013 0.000 0.628 123 A CB -0.381 18.609 19.000 -0.017 0.000 0.814 123 A HN 0.263 nan 8.150 nan 0.000 0.444 124 V N -4.519 115.375 119.914 -0.033 0.000 2.992 124 V HA 0.119 4.239 4.120 0.000 0.000 0.250 124 V C 0.772 176.837 176.094 -0.048 0.000 1.090 124 V CA 0.422 62.695 62.300 -0.046 0.000 1.101 124 V CB -0.788 30.997 31.823 -0.063 0.000 0.743 124 V HN 0.418 nan 8.190 nan 0.000 0.468 125 C N 2.838 122.114 119.300 -0.040 0.000 2.301 125 C HA 0.645 5.105 4.460 0.000 0.000 0.313 125 C C 0.406 175.386 174.990 -0.017 0.000 1.121 125 C CA -1.128 57.868 59.018 -0.036 0.000 1.507 125 C CB -0.721 26.994 27.740 -0.042 0.000 1.975 125 C HN 0.511 nan 8.230 nan 0.000 0.425 126 R N 1.271 121.764 120.500 -0.012 0.000 2.522 126 R HA 0.416 4.756 4.340 0.000 0.000 0.284 126 R C 1.490 177.792 176.300 0.003 0.000 1.032 126 R CA 1.235 57.333 56.100 -0.002 0.000 1.049 126 R CB 0.003 30.302 30.300 -0.001 0.000 0.956 126 R HN 1.053 nan 8.270 nan 0.000 0.422 127 G N 1.485 110.289 108.800 0.008 0.000 2.196 127 G HA2 -0.311 3.649 3.960 0.000 0.000 0.268 127 G HA3 -0.311 3.649 3.960 0.000 0.000 0.268 127 G C 0.311 175.219 174.900 0.013 0.000 0.975 127 G CA 0.225 45.332 45.100 0.012 0.000 0.648 127 G HN 0.577 nan 8.290 nan 0.000 0.538 128 V N 1.701 121.621 119.914 0.009 0.000 2.681 128 V HA 0.152 4.272 4.120 0.000 0.000 0.306 128 V C 1.400 177.503 176.094 0.016 0.000 1.077 128 V CA 0.587 62.894 62.300 0.011 0.000 1.224 128 V CB -0.010 31.815 31.823 0.004 0.000 0.879 128 V HN 0.544 nan 8.190 nan 0.000 0.494 129 R N 6.909 127.420 120.500 0.019 0.000 2.623 129 R HA 0.323 4.663 4.340 0.000 0.000 0.271 129 R C -0.527 175.785 176.300 0.019 0.000 1.043 129 R CA -0.197 55.915 56.100 0.019 0.000 1.083 129 R CB 0.300 30.612 30.300 0.019 0.000 0.974 129 R HN 0.520 nan 8.270 nan 0.000 0.436 130 I N 1.818 122.400 120.570 0.019 0.000 2.418 130 I HA 0.298 4.468 4.170 0.000 0.000 0.287 130 I C 0.645 176.772 176.117 0.016 0.000 1.008 130 I CA -0.369 60.944 61.300 0.020 0.000 1.104 130 I CB 1.396 39.413 38.000 0.028 0.000 1.264 130 I HN 0.761 nan 8.210 nan 0.000 0.438 131 G N 5.401 114.206 108.800 0.007 0.000 2.412 131 G HA2 0.666 4.626 3.960 0.000 0.000 0.318 131 G HA3 0.666 4.626 3.960 0.000 0.000 0.318 131 G C -0.655 174.247 174.900 0.003 0.000 1.146 131 G CA -0.426 44.670 45.100 -0.006 0.000 0.882 131 G HN 0.494 nan 8.290 nan 0.000 0.501 132 K N 0.370 120.770 120.400 0.001 0.000 2.378 132 K HA 0.588 4.908 4.320 0.000 0.000 0.252 132 K C -0.740 175.860 176.600 -0.001 0.000 0.931 132 K CA -0.360 55.947 56.287 0.032 0.000 0.794 132 K CB 2.716 35.282 32.500 0.111 0.000 1.181 132 K HN 0.333 nan 8.250 nan 0.000 0.425 133 I N 3.706 124.284 120.570 0.014 0.000 2.468 133 I HA 0.226 4.396 4.170 0.000 0.000 0.285 133 I C -1.365 174.777 176.117 0.042 0.000 1.039 133 I CA -1.116 60.182 61.300 -0.003 0.000 1.074 133 I CB 1.578 39.551 38.000 -0.044 0.000 1.228 133 I HN 0.323 nan 8.210 nan 0.000 0.436 134 L N 8.289 129.572 121.223 0.100 0.000 2.255 134 L HA 0.571 4.911 4.340 0.000 0.000 0.289 134 L C -0.883 176.014 176.870 0.045 0.000 1.046 134 L CA 0.022 54.917 54.840 0.091 0.000 0.816 134 L CB 0.707 42.852 42.059 0.143 0.000 1.197 134 L HN 0.385 nan 8.230 nan 0.000 0.427 135 I N 4.322 124.897 120.570 0.009 0.000 2.562 135 I HA 0.579 4.749 4.170 0.000 0.000 0.301 135 I C -0.367 175.744 176.117 -0.010 0.000 1.003 135 I CA -0.106 61.188 61.300 -0.011 0.000 1.127 135 I CB 2.001 39.979 38.000 -0.037 0.000 1.304 135 I HN 0.681 nan 8.210 nan 0.000 0.446 136 Q N 4.109 123.902 119.800 -0.013 0.000 2.309 136 Q HA 0.538 4.878 4.340 0.000 0.000 0.273 136 Q C -1.415 174.572 176.000 -0.022 0.000 1.040 136 Q CA -0.915 54.880 55.803 -0.014 0.000 0.834 136 Q CB 2.095 30.829 28.738 -0.005 0.000 1.345 136 Q HN 0.589 nan 8.270 nan 0.000 0.414 137 R N 1.392 121.875 120.500 -0.029 0.000 2.404 137 R HA 0.391 4.731 4.340 0.000 0.000 0.291 137 R C -0.406 175.878 176.300 -0.026 0.000 1.025 137 R CA -0.872 55.206 56.100 -0.036 0.000 0.991 137 R CB 0.833 31.099 30.300 -0.056 0.000 1.053 137 R HN 0.524 nan 8.270 nan 0.000 0.479 138 D N 1.642 122.028 120.400 -0.024 0.000 2.488 138 D HA -0.099 4.541 4.640 0.000 0.000 0.238 138 D C 0.501 176.792 176.300 -0.014 0.000 1.138 138 D CA 0.163 54.153 54.000 -0.017 0.000 0.873 138 D CB 0.993 41.783 40.800 -0.015 0.000 1.183 138 D HN 0.591 nan 8.370 nan 0.000 0.458 139 E N 2.180 122.376 120.200 -0.007 0.000 2.114 139 E HA -0.177 4.173 4.350 0.000 0.000 0.199 139 E C 1.546 178.146 176.600 0.000 0.000 1.008 139 E CA 1.817 58.216 56.400 -0.002 0.000 0.810 139 E CB -0.015 29.686 29.700 0.001 0.000 0.739 139 E HN 0.629 nan 8.360 nan 0.000 0.456 140 T N -2.431 112.122 114.554 -0.002 0.000 3.053 140 T HA -0.013 4.337 4.350 0.000 0.000 0.236 140 T C 1.920 176.618 174.700 -0.004 0.000 0.996 140 T CA 1.014 63.114 62.100 0.001 0.000 1.185 140 T CB -0.690 68.179 68.868 0.001 0.000 0.892 140 T HN 0.117 nan 8.240 nan 0.000 0.432 141 T N 0.756 115.305 114.554 -0.009 0.000 3.007 141 T HA 0.229 4.579 4.350 0.000 0.000 0.270 141 T C 1.535 176.220 174.700 -0.025 0.000 1.107 141 T CA 1.415 63.507 62.100 -0.013 0.000 1.118 141 T CB -0.833 68.027 68.868 -0.013 0.000 0.889 141 T HN 0.617 nan 8.240 nan 0.000 0.506 142 A N 0.329 123.131 122.820 -0.030 0.000 3.172 142 A HA -0.165 4.155 4.320 0.000 0.000 0.263 142 A C 0.258 177.805 177.584 -0.061 0.000 1.215 142 A CA 1.489 53.494 52.037 -0.053 0.000 1.065 142 A CB -2.279 16.678 19.000 -0.072 0.000 1.148 142 A HN 0.775 nan 8.150 nan 0.000 0.904 143 E N -0.586 119.587 120.200 -0.044 0.000 2.248 143 E HA 0.680 5.030 4.350 0.000 0.000 0.272 143 E C -2.934 173.641 176.600 -0.041 0.000 1.008 143 E CA -3.011 53.363 56.400 -0.044 0.000 0.856 143 E CB 0.039 29.718 29.700 -0.035 0.000 1.120 143 E HN 0.260 nan 8.360 nan 0.000 0.397 144 P HA 0.161 nan 4.420 nan 0.000 0.282 144 P C -0.821 176.460 177.300 -0.032 0.000 1.274 144 P CA -0.136 62.939 63.100 -0.042 0.000 0.770 144 P CB 0.611 32.280 31.700 -0.051 0.000 0.867 145 K N 2.597 122.981 120.400 -0.026 0.000 2.221 145 K HA 0.507 4.827 4.320 0.000 0.000 0.243 145 K C -0.625 175.965 176.600 -0.017 0.000 0.968 145 K CA -1.159 55.117 56.287 -0.019 0.000 0.846 145 K CB 1.856 34.348 32.500 -0.013 0.000 1.141 145 K HN 0.259 nan 8.250 nan 0.000 0.434 146 L N 2.702 123.916 121.223 -0.015 0.000 2.265 146 L HA 0.274 4.614 4.340 0.000 0.000 0.288 146 L C 0.568 177.442 176.870 0.007 0.000 1.058 146 L CA 0.125 54.957 54.840 -0.013 0.000 0.809 146 L CB 0.570 42.613 42.059 -0.027 0.000 1.179 146 L HN 0.790 nan 8.230 nan 0.000 0.429 147 I N 3.934 124.524 120.570 0.032 0.000 3.790 147 I HA 0.415 4.585 4.170 0.000 0.000 0.305 147 I C -0.765 175.437 176.117 0.142 0.000 1.253 147 I CA 0.128 61.466 61.300 0.064 0.000 1.355 147 I CB 0.372 38.402 38.000 0.051 0.000 1.137 147 I HN 0.571 nan 8.210 nan 0.000 0.435 148 Y N 1.805 122.089 120.300 -0.026 0.000 2.474 148 Y HA 0.568 5.118 4.550 -0.000 0.000 0.326 148 Y C -1.872 174.012 175.900 -0.027 0.000 1.160 148 Y CA -0.895 57.190 58.100 -0.024 0.000 1.056 148 Y CB 1.119 39.565 38.460 -0.023 0.000 1.330 148 Y HN 0.412 nan 8.280 nan 0.000 0.447 149 E N 3.582 123.379 120.200 -0.671 0.000 2.372 149 E HA 0.620 4.970 4.350 0.000 0.000 0.279 149 E C -2.134 174.093 176.600 -0.622 0.000 0.946 149 E CA -1.108 55.000 56.400 -0.487 0.000 0.769 149 E CB 2.242 31.802 29.700 -0.233 0.000 1.230 149 E HN 0.271 nan 8.360 nan 0.000 0.442 150 K N 2.634 122.806 120.400 -0.379 0.000 2.729 150 K HA 0.443 4.763 4.320 0.000 0.000 0.269 150 K C -2.083 174.443 176.600 -0.123 0.000 1.065 150 K CA -0.359 55.777 56.287 -0.252 0.000 1.000 150 K CB 0.299 32.665 32.500 -0.223 0.000 1.283 150 K HN 0.773 nan 8.250 nan 0.000 0.491 151 L N 2.951 124.114 121.223 -0.099 0.000 2.279 151 L HA 0.729 5.069 4.340 0.000 0.000 0.262 151 L C -1.904 174.940 176.870 -0.043 0.000 1.019 151 L CA -2.489 52.314 54.840 -0.062 0.000 0.823 151 L CB 1.396 43.416 42.059 -0.066 0.000 1.358 151 L HN 0.381 nan 8.230 nan 0.000 0.432 152 P HA 0.166 nan 4.420 nan 0.000 0.276 152 P C 0.105 177.393 177.300 -0.019 0.000 1.230 152 P CA -0.256 62.835 63.100 -0.015 0.000 0.776 152 P CB 1.211 32.909 31.700 -0.004 0.000 0.888 153 A N 3.110 125.921 122.820 -0.015 0.000 1.978 153 A HA -0.181 4.139 4.320 0.000 0.000 0.220 153 A C 1.175 178.751 177.584 -0.013 0.000 1.170 153 A CA 1.959 53.987 52.037 -0.016 0.000 0.636 153 A CB -0.845 18.149 19.000 -0.010 0.000 0.810 153 A HN 0.660 nan 8.150 nan 0.000 0.448 154 D N -1.186 119.210 120.400 -0.006 0.000 2.559 154 D HA 0.116 4.756 4.640 0.000 0.000 0.234 154 D C 0.934 177.231 176.300 -0.005 0.000 1.226 154 D CA -0.440 53.558 54.000 -0.003 0.000 0.830 154 D CB -0.777 40.028 40.800 0.009 0.000 1.028 154 D HN 0.427 nan 8.370 nan 0.000 0.492 155 I N 0.482 121.044 120.570 -0.014 0.000 2.502 155 I HA -0.325 3.845 4.170 0.000 0.000 0.258 155 I C 2.266 178.363 176.117 -0.034 0.000 1.172 155 I CA 1.013 62.301 61.300 -0.019 0.000 1.430 155 I CB 0.165 38.146 38.000 -0.031 0.000 1.086 155 I HN -0.005 nan 8.210 nan 0.000 0.440 156 R N 2.051 122.530 120.500 -0.035 0.000 2.083 156 R HA -0.226 4.114 4.340 0.000 0.000 0.237 156 R C 1.371 177.644 176.300 -0.045 0.000 1.137 156 R CA 2.328 58.401 56.100 -0.044 0.000 0.951 156 R CB -0.653 29.627 30.300 -0.033 0.000 0.851 156 R HN 0.380 nan 8.270 nan 0.000 0.434 157 E N 0.457 120.646 120.200 -0.019 0.000 2.359 157 E HA 0.147 4.497 4.350 0.000 0.000 0.187 157 E C -0.265 176.345 176.600 0.018 0.000 1.081 157 E CA 0.075 56.472 56.400 -0.004 0.000 0.929 157 E CB 0.070 29.782 29.700 0.019 0.000 1.086 157 E HN 0.372 nan 8.360 nan 0.000 0.462 158 R N -0.575 119.924 120.500 -0.003 0.000 2.919 158 R HA 0.505 4.845 4.340 0.000 0.000 0.260 158 R C -0.953 175.332 176.300 -0.025 0.000 1.067 158 R CA -0.965 55.172 56.100 0.061 0.000 1.003 158 R CB 0.828 31.179 30.300 0.085 0.000 1.192 158 R HN 0.039 nan 8.270 nan 0.000 0.488 159 W N 0.643 121.939 121.300 -0.006 0.000 2.338 159 W HA 0.403 5.063 4.660 -0.000 0.000 0.307 159 W C -0.513 175.999 176.519 -0.012 0.000 1.167 159 W CA -0.226 57.114 57.345 -0.007 0.000 1.208 159 W CB 1.388 30.843 29.460 -0.008 0.000 1.228 159 W HN 0.066 nan 8.180 nan 0.000 0.499 160 V N 5.427 125.435 119.914 0.157 0.000 2.417 160 V HA 0.336 4.456 4.120 0.000 0.000 0.291 160 V C -0.216 175.942 176.094 0.106 0.000 1.024 160 V CA -1.068 61.285 62.300 0.089 0.000 0.861 160 V CB 1.514 33.340 31.823 0.004 0.000 0.985 160 V HN 0.413 nan 8.190 nan 0.000 0.436 161 M N 5.467 125.117 119.600 0.084 0.000 2.063 161 M HA 0.450 4.930 4.480 0.000 0.000 0.348 161 M C -0.911 175.424 176.300 0.058 0.000 1.180 161 M CA -0.393 54.952 55.300 0.076 0.000 1.059 161 M CB 1.094 33.723 32.600 0.047 0.000 1.544 161 M HN 0.563 nan 8.290 nan 0.000 0.447 162 L N 6.730 128.002 121.223 0.082 0.000 2.276 162 L HA 0.591 4.931 4.340 0.000 0.000 0.286 162 L C -1.557 175.389 176.870 0.127 0.000 1.061 162 L CA -0.037 54.841 54.840 0.064 0.000 0.807 162 L CB 0.602 42.673 42.059 0.020 0.000 1.177 162 L HN 0.618 nan 8.230 nan 0.000 0.429 163 L N 4.919 126.182 121.223 0.067 0.000 2.298 163 L HA 0.626 4.966 4.340 0.000 0.000 0.284 163 L C -0.980 175.919 176.870 0.048 0.000 1.013 163 L CA -0.481 54.394 54.840 0.058 0.000 0.824 163 L CB 1.521 43.586 42.059 0.009 0.000 1.221 163 L HN 0.498 nan 8.230 nan 0.000 0.418 164 D N 4.222 124.676 120.400 0.090 0.000 2.591 164 D HA 0.255 4.895 4.640 0.000 0.000 0.222 164 D C -2.123 174.173 176.300 -0.008 0.000 1.360 164 D CA -1.297 52.732 54.000 0.048 0.000 0.967 164 D CB 2.827 43.679 40.800 0.086 0.000 1.456 164 D HN 0.084 nan 8.370 nan 0.000 0.588 165 P HA -0.022 nan 4.420 nan 0.000 0.221 165 P C 0.376 177.534 177.300 -0.236 0.000 1.150 165 P CA 0.757 63.633 63.100 -0.373 0.000 0.800 165 P CB 0.300 31.417 31.700 -0.971 0.000 0.787 166 M N -0.766 118.761 119.600 -0.121 0.000 2.508 166 M HA 0.297 4.777 4.480 0.000 0.000 0.327 166 M C -0.597 175.725 176.300 0.036 0.000 1.160 166 M CA -0.733 54.549 55.300 -0.030 0.000 0.980 166 M CB 2.089 34.694 32.600 0.009 0.000 1.693 166 M HN -0.177 nan 8.290 nan 0.000 0.452 167 C N 2.397 121.727 119.300 0.050 0.000 2.455 167 C HA 0.775 5.235 4.460 0.000 0.000 0.321 167 C C 0.822 175.838 174.990 0.042 0.000 1.102 167 C CA -0.105 58.966 59.018 0.089 0.000 1.413 167 C CB -0.385 27.465 27.740 0.185 0.000 1.952 167 C HN 1.038 nan 8.230 nan 0.000 0.428 168 A N 3.543 126.372 122.820 0.014 0.000 2.134 168 A HA 0.205 4.525 4.320 0.000 0.000 0.223 168 A C 1.925 179.521 177.584 0.020 0.000 1.738 168 A CA 1.059 53.104 52.037 0.013 0.000 0.722 168 A CB -0.847 18.142 19.000 -0.018 0.000 1.346 168 A HN 0.594 nan 8.150 nan 0.000 0.557 169 T N -0.820 113.734 114.554 0.000 0.000 3.088 169 T HA 0.347 4.697 4.350 0.000 0.000 0.259 169 T C 1.043 175.730 174.700 -0.022 0.000 1.122 169 T CA 1.438 63.537 62.100 -0.002 0.000 1.095 169 T CB -0.259 68.588 68.868 -0.035 0.000 0.930 169 T HN 1.571 nan 8.240 nan 0.000 0.508 170 A N -0.237 122.563 122.820 -0.033 0.000 2.979 170 A HA -0.187 4.133 4.320 0.000 0.000 0.260 170 A C 1.782 179.318 177.584 -0.080 0.000 1.282 170 A CA 1.643 53.644 52.037 -0.061 0.000 0.971 170 A CB -2.312 16.658 19.000 -0.050 0.000 1.124 170 A HN 0.614 nan 8.150 nan 0.000 0.826 171 G N -0.055 108.701 108.800 -0.073 0.000 2.446 171 G HA2 -0.097 3.863 3.960 0.000 0.000 0.217 171 G HA3 -0.097 3.863 3.960 0.000 0.000 0.217 171 G C 1.811 176.659 174.900 -0.087 0.000 1.168 171 G CA 1.914 46.968 45.100 -0.076 0.000 0.771 171 G HN 1.728 nan 8.290 nan 0.000 0.551 172 S N -0.455 115.185 115.700 -0.101 0.000 2.458 172 S HA 0.077 4.547 4.470 0.000 0.000 0.223 172 S C 2.178 176.684 174.600 -0.157 0.000 1.019 172 S CA 0.906 59.041 58.200 -0.108 0.000 0.937 172 S CB 0.175 63.321 63.200 -0.091 0.000 0.788 172 S HN 0.212 nan 8.310 nan 0.000 0.511 173 V N 1.328 121.111 119.914 -0.219 0.000 2.667 173 V HA -0.102 4.018 4.120 0.000 0.000 0.252 173 V C 2.296 178.198 176.094 -0.321 0.000 1.065 173 V CA 1.608 63.690 62.300 -0.364 0.000 1.083 173 V CB -1.016 30.396 31.823 -0.684 0.000 0.692 173 V HN 0.743 nan 8.190 nan 0.000 0.468 174 C N 0.075 119.259 119.300 -0.193 0.000 2.429 174 C HA -0.095 4.365 4.460 0.000 0.000 0.277 174 C C 2.602 177.553 174.990 -0.065 0.000 1.262 174 C CA 1.622 60.605 59.018 -0.059 0.000 1.733 174 C CB -0.942 26.833 27.740 0.059 0.000 2.010 174 C HN 0.653 nan 8.230 nan 0.000 0.483 175 K N 1.393 121.746 120.400 -0.079 0.000 2.097 175 K HA -0.027 4.293 4.320 0.000 0.000 0.206 175 K C 2.016 178.545 176.600 -0.119 0.000 1.049 175 K CA 1.576 57.821 56.287 -0.070 0.000 0.933 175 K CB -0.393 32.069 32.500 -0.063 0.000 0.717 175 K HN 0.392 nan 8.250 nan 0.000 0.442 176 A N 0.424 123.144 122.820 -0.167 0.000 1.930 176 A HA -0.094 4.226 4.320 0.000 0.000 0.217 176 A C 2.123 179.563 177.584 -0.239 0.000 1.175 176 A CA 1.530 53.457 52.037 -0.183 0.000 0.627 176 A CB -0.605 18.279 19.000 -0.194 0.000 0.815 176 A HN 0.322 nan 8.150 nan 0.000 0.443 177 I N -0.460 119.898 120.570 -0.353 0.000 2.361 177 I HA -0.240 3.930 4.170 0.000 0.000 0.251 177 I C 2.501 178.366 176.117 -0.419 0.000 1.133 177 I CA 1.592 62.582 61.300 -0.518 0.000 1.413 177 I CB -0.223 37.200 38.000 -0.961 0.000 1.073 177 I HN 0.501 nan 8.210 nan 0.000 0.424 178 E N 0.862 120.913 120.200 -0.249 0.000 2.051 178 E HA -0.234 4.116 4.350 0.000 0.000 0.192 178 E C 2.385 178.939 176.600 -0.077 0.000 0.991 178 E CA 1.969 58.329 56.400 -0.067 0.000 0.799 178 E CB 0.032 29.750 29.700 0.030 0.000 0.748 178 E HN 0.397 nan 8.360 nan 0.000 0.449 179 V N 0.276 120.134 119.914 -0.094 0.000 2.427 179 V HA -0.187 3.933 4.120 0.000 0.000 0.248 179 V C 2.167 178.205 176.094 -0.094 0.000 1.051 179 V CA 1.127 63.379 62.300 -0.081 0.000 1.048 179 V CB -0.359 31.417 31.823 -0.079 0.000 0.666 179 V HN 0.193 nan 8.190 nan 0.000 0.456 180 L N -0.057 121.090 121.223 -0.127 0.000 2.083 180 L HA -0.019 4.321 4.340 0.000 0.000 0.209 180 L C 2.549 179.352 176.870 -0.112 0.000 1.083 180 L CA 1.966 56.731 54.840 -0.125 0.000 0.752 180 L CB -1.387 40.580 42.059 -0.153 0.000 0.899 180 L HN 0.362 nan 8.230 nan 0.000 0.433 181 L N -1.288 119.864 121.223 -0.118 0.000 2.201 181 L HA -0.184 4.156 4.340 0.000 0.000 0.212 181 L C 2.630 179.470 176.870 -0.049 0.000 1.105 181 L CA 0.806 55.600 54.840 -0.077 0.000 0.775 181 L CB -0.386 41.648 42.059 -0.041 0.000 0.913 181 L HN 0.205 nan 8.230 nan 0.000 0.440 182 R N -0.510 119.962 120.500 -0.047 0.000 2.148 182 R HA -0.075 4.265 4.340 0.000 0.000 0.223 182 R C 1.766 178.041 176.300 -0.042 0.000 1.088 182 R CA 0.702 56.780 56.100 -0.037 0.000 0.985 182 R CB 0.023 30.303 30.300 -0.034 0.000 0.880 182 R HN 0.163 nan 8.270 nan 0.000 0.451 183 L N -0.765 120.426 121.223 -0.053 0.000 2.552 183 L HA 0.153 4.493 4.340 0.000 0.000 0.227 183 L C 1.297 178.138 176.870 -0.048 0.000 1.146 183 L CA 1.403 56.213 54.840 -0.051 0.000 0.858 183 L CB -0.496 41.528 42.059 -0.059 0.000 0.969 183 L HN 0.470 nan 8.230 nan 0.000 0.451 184 G N -1.145 107.624 108.800 -0.051 0.000 2.134 184 G HA2 -0.213 3.747 3.960 0.000 0.000 0.209 184 G HA3 -0.213 3.747 3.960 0.000 0.000 0.209 184 G C 0.251 175.110 174.900 -0.068 0.000 0.993 184 G CA 0.075 45.145 45.100 -0.051 0.000 0.669 184 G HN 0.101 nan 8.290 nan 0.000 0.519 185 V N 0.482 120.346 119.914 -0.084 0.000 2.686 185 V HA 0.419 4.539 4.120 0.000 0.000 0.295 185 V C 0.939 176.959 176.094 -0.124 0.000 1.055 185 V CA -0.198 62.035 62.300 -0.111 0.000 1.050 185 V CB 1.377 33.128 31.823 -0.120 0.000 0.984 185 V HN 0.282 nan 8.190 nan 0.000 0.482 186 K N 2.710 123.012 120.400 -0.162 0.000 2.298 186 K HA 0.149 4.469 4.320 0.000 0.000 0.280 186 K C 1.110 177.605 176.600 -0.174 0.000 1.032 186 K CA 0.150 56.340 56.287 -0.162 0.000 0.958 186 K CB 0.472 32.842 32.500 -0.217 0.000 0.978 186 K HN 0.725 nan 8.250 nan 0.000 0.472 187 E N 2.270 122.404 120.200 -0.110 0.000 2.077 187 E HA -0.220 4.130 4.350 0.000 0.000 0.193 187 E C 0.898 177.448 176.600 -0.084 0.000 0.989 187 E CA 1.225 57.576 56.400 -0.081 0.000 0.800 187 E CB 0.303 30.009 29.700 0.009 0.000 0.746 187 E HN 0.632 nan 8.360 nan 0.000 0.452 188 E N 0.234 120.374 120.200 -0.100 0.000 2.502 188 E HA -0.118 4.232 4.350 0.000 0.000 0.194 188 E C 1.127 177.565 176.600 -0.271 0.000 1.062 188 E CA 0.293 56.642 56.400 -0.085 0.000 0.867 188 E CB 0.124 29.799 29.700 -0.042 0.000 0.888 188 E HN 0.187 nan 8.360 nan 0.000 0.510 189 R N 0.538 120.777 120.500 -0.436 0.000 2.432 189 R HA 0.370 4.710 4.340 0.000 0.000 0.260 189 R C 0.238 176.318 176.300 -0.366 0.000 0.935 189 R CA -0.169 55.386 56.100 -0.907 0.000 1.080 189 R CB 0.499 30.123 30.300 -1.126 0.000 1.155 189 R HN 0.167 nan 8.270 nan 0.000 0.531 190 I N 1.873 122.353 120.570 -0.151 0.000 2.315 190 I HA 0.240 4.410 4.170 0.000 0.000 0.291 190 I C -0.001 176.171 176.117 0.092 0.000 1.006 190 I CA -0.308 60.975 61.300 -0.028 0.000 1.265 190 I CB 1.271 39.217 38.000 -0.090 0.000 1.387 190 I HN -0.183 nan 8.210 nan 0.000 0.475 191 I N 7.198 127.861 120.570 0.156 0.000 2.328 191 I HA 0.167 4.337 4.170 0.000 0.000 0.287 191 I C -0.539 175.687 176.117 0.181 0.000 1.012 191 I CA -0.582 60.826 61.300 0.180 0.000 1.195 191 I CB 0.939 39.050 38.000 0.186 0.000 1.350 191 I HN 0.406 nan 8.210 nan 0.000 0.464 192 F N 9.301 129.245 119.950 -0.010 0.000 2.404 192 F HA 0.362 4.890 4.527 0.000 0.000 0.359 192 F C -0.218 175.559 175.800 -0.037 0.000 1.134 192 F CA -1.028 56.941 58.000 -0.052 0.000 1.160 192 F CB 0.785 39.720 39.000 -0.109 0.000 1.186 192 F HN 0.156 nan 8.300 nan 0.000 0.526 193 V N 8.570 128.478 119.914 -0.010 0.000 2.408 193 V HA 0.398 4.518 4.120 0.000 0.000 0.267 193 V C -0.771 175.141 176.094 -0.303 0.000 1.047 193 V CA -0.245 61.945 62.300 -0.184 0.000 0.937 193 V CB 0.583 32.356 31.823 -0.083 0.000 0.999 193 V HN 0.924 nan 8.190 nan 0.000 0.472 194 N N 4.954 123.391 118.700 -0.438 0.000 2.284 194 N HA 0.423 5.163 4.740 0.000 0.000 0.289 194 N C 0.222 175.581 175.510 -0.251 0.000 1.179 194 N CA -0.703 52.114 53.050 -0.387 0.000 0.774 194 N CB 2.398 40.477 38.487 -0.680 0.000 1.548 194 N HN 0.580 nan 8.380 nan 0.000 0.473 195 I N 0.805 121.250 120.570 -0.208 0.000 2.385 195 I HA 0.175 4.345 4.170 0.000 0.000 0.244 195 I C 0.515 176.575 176.117 -0.095 0.000 1.089 195 I CA 0.538 61.749 61.300 -0.149 0.000 1.410 195 I CB 0.317 38.209 38.000 -0.179 0.000 1.117 195 I HN 0.347 nan 8.210 nan 0.000 0.429 196 L N 0.945 122.118 121.223 -0.083 0.000 2.410 196 L HA 0.719 5.059 4.340 0.000 0.000 0.270 196 L C -1.227 175.629 176.870 -0.023 0.000 0.983 196 L CA -0.440 54.383 54.840 -0.028 0.000 0.822 196 L CB 1.940 44.015 42.059 0.027 0.000 1.285 196 L HN 0.031 nan 8.230 nan 0.000 0.409 197 A N 3.499 126.311 122.820 -0.014 0.000 2.469 197 A HA 0.938 5.258 4.320 0.000 0.000 0.299 197 A C -1.142 176.454 177.584 0.021 0.000 1.098 197 A CA -0.334 51.705 52.037 0.003 0.000 0.737 197 A CB 1.893 20.881 19.000 -0.020 0.000 1.312 197 A HN 0.821 nan 8.150 nan 0.000 0.414 198 A N 1.303 124.142 122.820 0.030 0.000 2.325 198 A HA 0.760 5.080 4.320 0.000 0.000 0.333 198 A C -2.090 175.514 177.584 0.034 0.000 1.155 198 A CA -1.810 50.250 52.037 0.038 0.000 0.814 198 A CB 0.629 19.656 19.000 0.045 0.000 1.206 198 A HN 0.443 nan 8.150 nan 0.000 0.482 199 P HA -0.255 nan 4.420 nan 0.000 0.216 199 P C 1.556 178.883 177.300 0.045 0.000 1.153 199 P CA 1.876 65.007 63.100 0.052 0.000 0.858 199 P CB 0.139 31.883 31.700 0.073 0.000 0.789 200 Q N -0.322 119.509 119.800 0.051 0.000 2.124 200 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 200 Q C 2.123 178.140 176.000 0.028 0.000 0.977 200 Q CA 2.069 57.903 55.803 0.051 0.000 0.850 200 Q CB -1.301 27.472 28.738 0.059 0.000 0.901 200 Q HN 0.142 nan 8.270 nan 0.000 0.429 201 G N 1.636 110.449 108.800 0.021 0.000 2.433 201 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 201 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 201 G C 1.452 176.342 174.900 -0.017 0.000 1.186 201 G CA 1.076 46.183 45.100 0.012 0.000 0.779 201 G HN 0.376 nan 8.290 nan 0.000 0.543 202 I N 0.554 121.100 120.570 -0.040 0.000 2.087 202 I HA -0.240 3.930 4.170 0.000 0.000 0.240 202 I C 2.827 178.791 176.117 -0.255 0.000 1.054 202 I CA 1.593 62.810 61.300 -0.139 0.000 1.311 202 I CB -0.403 37.485 38.000 -0.188 0.000 1.024 202 I HN 0.230 nan 8.210 nan 0.000 0.402 203 E N 0.514 120.602 120.200 -0.186 0.000 2.065 203 E HA -0.301 4.049 4.350 0.000 0.000 0.201 203 E C 2.319 178.954 176.600 0.058 0.000 1.016 203 E CA 1.502 57.910 56.400 0.013 0.000 0.818 203 E CB -0.308 29.495 29.700 0.172 0.000 0.749 203 E HN 0.391 nan 8.360 nan 0.000 0.453 204 R N 0.639 121.151 120.500 0.021 0.000 2.097 204 R HA -0.183 4.157 4.340 0.000 0.000 0.236 204 R C 2.500 178.793 176.300 -0.011 0.000 1.135 204 R CA 1.982 58.090 56.100 0.012 0.000 0.934 204 R CB -0.422 29.876 30.300 -0.004 0.000 0.846 204 R HN 0.053 nan 8.270 nan 0.000 0.431 205 V N 0.420 120.293 119.914 -0.068 0.000 2.252 205 V HA -0.278 3.842 4.120 0.000 0.000 0.249 205 V C 2.168 178.177 176.094 -0.141 0.000 1.056 205 V CA 2.023 64.237 62.300 -0.144 0.000 1.022 205 V CB -0.797 30.815 31.823 -0.351 0.000 0.641 205 V HN 0.230 nan 8.190 nan 0.000 0.445 206 F N 1.065 121.020 119.950 0.008 0.000 2.502 206 F HA -0.040 4.487 4.527 0.000 0.000 0.298 206 F C 2.346 178.212 175.800 0.110 0.000 1.111 206 F CA 1.534 59.586 58.000 0.087 0.000 1.445 206 F CB -0.518 38.546 39.000 0.107 0.000 1.081 206 F HN 0.232 nan 8.300 nan 0.000 0.558 207 K N 0.818 121.333 120.400 0.192 0.000 2.062 207 K HA -0.120 4.200 4.320 0.000 0.000 0.205 207 K C 1.536 178.117 176.600 -0.032 0.000 1.051 207 K CA 1.688 58.039 56.287 0.106 0.000 0.941 207 K CB -0.393 32.157 32.500 0.084 0.000 0.719 207 K HN 0.242 nan 8.250 nan 0.000 0.440 208 E N -0.487 119.621 120.200 -0.154 0.000 2.158 208 E HA -0.077 4.273 4.350 0.000 0.000 0.191 208 E C -0.224 175.935 176.600 -0.736 0.000 0.982 208 E CA 0.714 56.808 56.400 -0.511 0.000 0.823 208 E CB 0.195 29.489 29.700 -0.676 0.000 0.766 208 E HN 0.378 nan 8.360 nan 0.000 0.468 209 Y N 0.075 120.367 120.300 -0.013 0.000 2.535 209 Y HA 0.190 4.740 4.550 0.000 0.000 0.351 209 Y C -1.920 174.032 175.900 0.087 0.000 1.050 209 Y CA -2.071 56.024 58.100 -0.008 0.000 1.168 209 Y CB 1.069 39.475 38.460 -0.090 0.000 1.116 209 Y HN -0.018 nan 8.280 nan 0.000 0.654 210 P HA -0.200 nan 4.420 nan 0.000 0.221 210 P C 0.828 178.360 177.300 0.386 0.000 1.145 210 P CA 1.322 64.665 63.100 0.405 0.000 0.795 210 P CB 0.585 32.421 31.700 0.227 0.000 0.775 211 K N 0.230 120.789 120.400 0.265 0.000 2.476 211 K HA 0.125 4.445 4.320 0.000 0.000 0.196 211 K C 0.836 177.560 176.600 0.208 0.000 1.025 211 K CA -0.405 56.006 56.287 0.207 0.000 1.138 211 K CB -0.893 31.680 32.500 0.122 0.000 0.860 211 K HN 0.231 nan 8.250 nan 0.000 0.515 212 V N -1.737 118.336 119.914 0.264 0.000 3.109 212 V HA 0.525 4.645 4.120 0.000 0.000 0.317 212 V C 0.194 176.505 176.094 0.362 0.000 1.074 212 V CA -1.123 61.292 62.300 0.191 0.000 1.033 212 V CB 1.776 33.611 31.823 0.021 0.000 1.111 212 V HN -0.041 nan 8.190 nan 0.000 0.458 213 R N 1.997 122.663 120.500 0.276 0.000 2.732 213 R HA 0.719 5.059 4.340 0.000 0.000 0.278 213 R C -0.941 175.515 176.300 0.261 0.000 0.976 213 R CA -0.720 55.564 56.100 0.306 0.000 0.963 213 R CB 2.065 32.505 30.300 0.234 0.000 1.150 213 R HN 0.927 nan 8.270 nan 0.000 0.478 214 M N 1.884 121.636 119.600 0.255 0.000 2.326 214 M HA 0.321 4.801 4.480 0.000 0.000 0.292 214 M C -1.789 174.507 176.300 -0.006 0.000 1.081 214 M CA -0.781 54.557 55.300 0.063 0.000 0.919 214 M CB 2.202 34.862 32.600 0.100 0.000 1.634 214 M HN 0.282 nan 8.290 nan 0.000 0.451 215 V N 3.325 123.166 119.914 -0.122 0.000 2.448 215 V HA 0.685 4.805 4.120 0.000 0.000 0.295 215 V C -0.275 175.712 176.094 -0.179 0.000 1.025 215 V CA -0.336 61.907 62.300 -0.096 0.000 0.859 215 V CB 1.900 33.682 31.823 -0.067 0.000 0.988 215 V HN 0.917 nan 8.190 nan 0.000 0.431 216 T N 3.058 117.533 114.554 -0.131 0.000 2.906 216 T HA 0.690 5.040 4.350 0.000 0.000 0.295 216 T C 0.645 175.293 174.700 -0.086 0.000 1.075 216 T CA 0.392 62.404 62.100 -0.147 0.000 1.005 216 T CB 2.073 70.847 68.868 -0.156 0.000 1.136 216 T HN 0.696 nan 8.240 nan 0.000 0.498 217 A N 1.598 124.369 122.820 -0.081 0.000 2.115 217 A HA 0.814 5.134 4.320 0.000 0.000 0.211 217 A C 0.882 178.448 177.584 -0.030 0.000 1.169 217 A CA 0.718 52.725 52.037 -0.050 0.000 0.787 217 A CB -0.112 18.859 19.000 -0.048 0.000 0.858 217 A HN 1.336 nan 8.150 nan 0.000 0.474 218 A N -1.289 121.514 122.820 -0.029 0.000 2.604 218 A HA 0.594 4.914 4.320 0.000 0.000 0.295 218 A C -1.556 176.026 177.584 -0.004 0.000 1.067 218 A CA -0.328 51.704 52.037 -0.008 0.000 0.683 218 A CB 1.103 20.107 19.000 0.006 0.000 1.281 218 A HN 0.476 nan 8.150 nan 0.000 0.407 219 V N 2.493 122.413 119.914 0.010 0.000 2.443 219 V HA 0.369 4.489 4.120 0.000 0.000 0.293 219 V C -0.767 175.344 176.094 0.028 0.000 1.021 219 V CA -0.601 61.709 62.300 0.017 0.000 0.848 219 V CB 1.468 33.306 31.823 0.023 0.000 0.998 219 V HN 0.948 nan 8.190 nan 0.000 0.424 220 D N 1.819 122.240 120.400 0.035 0.000 2.411 220 D HA 0.269 4.909 4.640 0.000 0.000 0.251 220 D C 1.252 177.578 176.300 0.043 0.000 1.201 220 D CA -0.221 53.804 54.000 0.042 0.000 0.996 220 D CB 1.270 42.102 40.800 0.053 0.000 1.101 220 D HN 0.535 nan 8.370 nan 0.000 0.504 221 I N -0.831 119.765 120.570 0.043 0.000 2.202 221 I HA -0.062 4.108 4.170 0.000 0.000 0.242 221 I C 0.743 176.886 176.117 0.044 0.000 1.091 221 I CA 1.199 62.524 61.300 0.041 0.000 1.368 221 I CB 0.068 38.090 38.000 0.036 0.000 1.058 221 I HN 0.537 nan 8.210 nan 0.000 0.410 222 C N -0.788 118.541 119.300 0.047 0.000 3.271 222 C HA 0.557 5.017 4.460 0.000 0.000 0.353 222 C C -0.894 174.128 174.990 0.054 0.000 1.510 222 C CA -1.164 57.883 59.018 0.048 0.000 1.149 222 C CB 0.522 28.285 27.740 0.039 0.000 1.713 222 C HN 0.647 nan 8.230 nan 0.000 0.421 223 L N 0.962 122.215 121.223 0.051 0.000 2.354 223 L HA 0.777 5.117 4.340 0.000 0.000 0.269 223 L C -0.443 176.445 176.870 0.030 0.000 1.005 223 L CA -0.298 54.577 54.840 0.060 0.000 0.819 223 L CB 1.515 43.622 42.059 0.080 0.000 1.311 223 L HN 1.090 nan 8.230 nan 0.000 0.423 224 N N 0.547 119.275 118.700 0.048 0.000 2.366 224 N HA 0.147 4.887 4.740 0.000 0.000 0.277 224 N C 0.749 176.190 175.510 -0.116 0.000 1.275 224 N CA -0.225 52.824 53.050 -0.002 0.000 0.964 224 N CB 0.193 38.702 38.487 0.037 0.000 1.167 224 N HN 0.611 nan 8.380 nan 0.000 0.568 225 S N -1.263 114.356 115.700 -0.136 0.000 2.374 225 S HA -0.116 4.354 4.470 0.000 0.000 0.227 225 S C 1.518 175.859 174.600 -0.431 0.000 1.037 225 S CA 0.861 58.908 58.200 -0.254 0.000 1.024 225 S CB -0.375 62.747 63.200 -0.130 0.000 0.861 225 S HN 0.443 nan 8.310 nan 0.000 0.456 226 R N 0.014 120.436 120.500 -0.130 0.000 2.328 226 R HA 0.008 4.348 4.340 0.000 0.000 0.200 226 R C -0.493 175.996 176.300 0.316 0.000 0.983 226 R CA 0.129 56.298 56.100 0.114 0.000 1.062 226 R CB -0.855 29.607 30.300 0.270 0.000 0.956 226 R HN 0.608 nan 8.270 nan 0.000 0.479 227 Y N -3.753 116.620 120.300 0.120 0.000 4.490 227 Y HA -0.321 4.229 4.550 0.000 0.000 0.233 227 Y C -0.483 175.376 175.900 -0.068 0.000 1.101 227 Y CA 0.258 58.368 58.100 0.018 0.000 2.010 227 Y CB -3.001 35.435 38.460 -0.039 0.000 1.622 227 Y HN 0.044 nan 8.280 nan 0.000 0.675 228 Y N 0.583 120.960 120.300 0.128 0.000 2.310 228 Y HA 0.525 5.075 4.550 -0.000 0.000 0.326 228 Y C 1.040 176.987 175.900 0.079 0.000 1.151 228 Y CA -1.101 57.061 58.100 0.104 0.000 1.195 228 Y CB 0.629 39.138 38.460 0.082 0.000 1.210 228 Y HN -0.036 nan 8.280 nan 0.000 0.483 229 I N 4.420 125.094 120.570 0.173 0.000 2.575 229 I HA 0.299 4.469 4.170 0.000 0.000 0.285 229 I C -0.460 175.742 176.117 0.142 0.000 1.085 229 I CA -0.379 60.997 61.300 0.128 0.000 1.403 229 I CB 0.426 38.487 38.000 0.102 0.000 1.409 229 I HN 0.324 nan 8.210 nan 0.000 0.557 230 V N 3.502 123.477 119.914 0.102 0.000 2.888 230 V HA 0.423 4.543 4.120 0.000 0.000 0.309 230 V C -2.337 173.796 176.094 0.065 0.000 1.114 230 V CA -1.424 60.927 62.300 0.086 0.000 0.940 230 V CB 1.708 33.576 31.823 0.074 0.000 1.021 230 V HN 0.535 nan 8.190 nan 0.000 0.426 231 P HA 0.082 nan 4.420 nan 0.000 0.225 231 P C 1.031 178.381 177.300 0.083 0.000 1.148 231 P CA 1.859 64.996 63.100 0.062 0.000 0.779 231 P CB -0.131 31.598 31.700 0.048 0.000 0.780 232 G N 0.627 109.483 108.800 0.094 0.000 2.578 232 G HA2 -0.296 3.664 3.960 0.000 0.000 0.284 232 G HA3 -0.296 3.664 3.960 0.000 0.000 0.284 232 G C 0.501 175.486 174.900 0.142 0.000 1.283 232 G CA 0.334 45.509 45.100 0.124 0.000 0.944 232 G HN 0.319 nan 8.290 nan 0.000 0.558 233 I N 0.756 121.440 120.570 0.190 0.000 4.730 233 I HA 0.515 4.685 4.170 0.000 0.000 0.332 233 I C 1.366 177.613 176.117 0.217 0.000 1.299 233 I CA 1.517 62.953 61.300 0.226 0.000 1.294 233 I CB 0.703 38.896 38.000 0.322 0.000 1.317 233 I HN 1.950 nan 8.210 nan 0.000 0.457 234 G N 1.076 110.012 108.800 0.226 0.000 2.445 234 G HA2 -0.244 3.716 3.960 0.000 0.000 0.212 234 G HA3 -0.244 3.716 3.960 0.000 0.000 0.212 234 G C -0.923 174.149 174.900 0.286 0.000 1.217 234 G CA -0.228 44.982 45.100 0.183 0.000 1.002 234 G HN 0.178 nan 8.290 nan 0.000 0.574 235 D N -0.153 120.371 120.400 0.208 0.000 2.456 235 D HA 0.593 5.233 4.640 0.000 0.000 0.219 235 D C 1.192 177.627 176.300 0.224 0.000 1.126 235 D CA -0.317 53.844 54.000 0.269 0.000 0.890 235 D CB 0.146 41.081 40.800 0.225 0.000 1.025 235 D HN 0.406 nan 8.370 nan 0.000 0.511 236 F N 3.245 123.303 119.950 0.180 0.000 2.065 236 F HA -0.098 4.429 4.527 -0.000 0.000 0.298 236 F C 2.185 178.109 175.800 0.206 0.000 1.112 236 F CA 2.273 60.404 58.000 0.218 0.000 1.212 236 F CB -0.445 38.680 39.000 0.208 0.000 0.975 236 F HN 0.482 nan 8.300 nan 0.000 0.476 237 G N -0.564 108.556 108.800 0.534 0.000 2.440 237 G HA2 -0.290 3.670 3.960 0.000 0.000 0.218 237 G HA3 -0.290 3.670 3.960 0.000 0.000 0.218 237 G C 1.435 176.542 174.900 0.346 0.000 1.154 237 G CA 1.135 46.533 45.100 0.497 0.000 0.767 237 G HN 0.349 nan 8.290 nan 0.000 0.552 238 D N 0.199 120.713 120.400 0.190 0.000 2.144 238 D HA -0.013 4.627 4.640 0.000 0.000 0.200 238 D C 2.753 179.017 176.300 -0.060 0.000 0.978 238 D CA 0.534 54.588 54.000 0.091 0.000 0.833 238 D CB -0.098 40.736 40.800 0.057 0.000 0.961 238 D HN 0.282 nan 8.370 nan 0.000 0.470 239 R N -0.795 119.553 120.500 -0.253 0.000 2.093 239 R HA -0.071 4.269 4.340 0.000 0.000 0.224 239 R C 2.186 178.067 176.300 -0.698 0.000 1.101 239 R CA 0.467 56.160 56.100 -0.678 0.000 0.979 239 R CB -0.269 29.287 30.300 -1.241 0.000 0.877 239 R HN 0.235 nan 8.270 nan 0.000 0.441 240 Y N 0.087 120.060 120.300 -0.545 0.000 2.163 240 Y HA -0.170 4.380 4.550 -0.000 0.000 0.288 240 Y C 1.488 177.147 175.900 -0.402 0.000 1.136 240 Y CA 1.586 59.462 58.100 -0.372 0.000 1.147 240 Y CB 0.006 38.222 38.460 -0.405 0.000 0.987 240 Y HN -0.117 nan 8.280 nan 0.000 0.509 241 F N -0.326 119.703 119.950 0.133 0.000 2.743 241 F HA 0.247 4.774 4.527 0.000 0.000 0.297 241 F C 1.809 177.597 175.800 -0.020 0.000 1.131 241 F CA 0.863 58.908 58.000 0.075 0.000 1.426 241 F CB -0.185 38.900 39.000 0.142 0.000 1.116 241 F HN 0.125 nan 8.300 nan 0.000 0.583 242 G N 0.630 109.461 108.800 0.051 0.000 2.171 242 G HA2 -0.265 3.695 3.960 0.000 0.000 0.238 242 G HA3 -0.265 3.695 3.960 0.000 0.000 0.238 242 G C 0.567 175.487 174.900 0.032 0.000 1.039 242 G CA 0.477 45.579 45.100 0.002 0.000 0.759 242 G HN 0.390 nan 8.290 nan 0.000 0.501 243 T N -3.378 111.209 114.554 0.054 0.000 3.243 243 T HA 0.707 5.057 4.350 0.000 0.000 0.264 243 T C 0.342 175.052 174.700 0.017 0.000 1.000 243 T CA 0.532 62.658 62.100 0.043 0.000 0.901 243 T CB 0.316 69.224 68.868 0.067 0.000 1.083 243 T HN 0.844 nan 8.240 nan 0.000 0.559 244 M N 0.000 119.593 119.600 -0.012 0.000 2.572 244 M HA 0.000 4.480 4.480 0.000 0.000 0.227 244 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 244 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 244 M HN 0.000 nan 8.290 nan 0.000 0.411