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 1sz7_1_A DATA FIRST_RESID 13 DATA SEQUENCE KMSSELFTLT YGALVTQLCK DYENDEDVNK QLDKMGFNIG VRLIEDFLAR DATA SEQUENCE SNVGRCHDFR ETADVIAKVA FKMYLGITPS ITNWSPAGDE FSLILENNPL DATA SEQUENCE VDFVELPDNH SSLIYSNLLC GVLRGALEMV QMAVEAKFVQ DTLKGDGVTE DATA SEQUENCE IRMRFIRRI 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.617 176.600 0.029 0.000 0.988 13 K CA 0.000 56.299 56.287 0.019 0.000 0.838 13 K CB 0.000 32.511 32.500 0.018 0.000 1.064 14 M N -0.863 118.762 119.600 0.041 0.000 2.550 14 M HA 0.532 5.012 4.480 -0.001 0.000 0.292 14 M C -0.173 176.174 176.300 0.077 0.000 1.221 14 M CA -0.832 54.500 55.300 0.053 0.000 0.873 14 M CB 1.967 34.598 32.600 0.051 0.000 1.727 14 M HN 0.318 nan 8.290 nan 0.000 0.459 15 S N 0.805 116.553 115.700 0.080 0.000 2.596 15 S HA 0.163 4.632 4.470 -0.001 0.000 0.260 15 S C 1.001 175.682 174.600 0.135 0.000 1.336 15 S CA -0.127 58.131 58.200 0.097 0.000 0.993 15 S CB 0.856 64.107 63.200 0.085 0.000 0.923 15 S HN 0.883 nan 8.310 nan 0.000 0.567 16 S N -0.418 115.372 115.700 0.150 0.000 2.535 16 S HA 0.059 4.528 4.470 -0.001 0.000 0.214 16 S C 1.347 176.062 174.600 0.192 0.000 0.980 16 S CA 0.234 58.557 58.200 0.205 0.000 0.907 16 S CB -0.193 63.111 63.200 0.174 0.000 0.790 16 S HN 0.683 nan 8.310 nan 0.000 0.510 17 E N 1.619 121.913 120.200 0.157 0.000 2.106 17 E HA -0.069 4.280 4.350 -0.001 0.000 0.192 17 E C 1.786 178.479 176.600 0.155 0.000 0.984 17 E CA 0.997 57.488 56.400 0.151 0.000 0.806 17 E CB -0.496 29.286 29.700 0.137 0.000 0.750 17 E HN 0.457 nan 8.360 nan 0.000 0.458 18 L N -0.008 121.310 121.223 0.159 0.000 2.093 18 L HA -0.040 4.300 4.340 -0.001 0.000 0.208 18 L C 2.017 179.033 176.870 0.244 0.000 1.085 18 L CA 1.563 56.501 54.840 0.163 0.000 0.755 18 L CB -0.797 41.339 42.059 0.128 0.000 0.904 18 L HN 0.266 nan 8.230 nan 0.000 0.435 19 F N 0.635 120.638 119.950 0.088 0.000 2.075 19 F HA -0.219 4.308 4.527 -0.001 0.000 0.297 19 F C 2.653 178.537 175.800 0.139 0.000 1.113 19 F CA 2.122 60.180 58.000 0.097 0.000 1.218 19 F CB -1.301 37.743 39.000 0.074 0.000 0.984 19 F HN 0.357 nan 8.300 nan 0.000 0.472 20 T N -0.672 113.903 114.554 0.036 0.000 2.788 20 T HA -0.197 4.153 4.350 -0.001 0.000 0.268 20 T C 2.284 177.071 174.700 0.145 0.000 1.044 20 T CA 1.745 63.832 62.100 -0.021 0.000 1.139 20 T CB -1.051 67.817 68.868 0.001 0.000 0.867 20 T HN 0.393 nan 8.240 nan 0.000 0.454 21 L N 0.807 122.124 121.223 0.156 0.000 2.093 21 L HA -0.040 4.299 4.340 -0.001 0.000 0.208 21 L C 3.165 180.123 176.870 0.147 0.000 1.085 21 L CA 1.421 56.349 54.840 0.147 0.000 0.755 21 L CB -1.035 41.094 42.059 0.118 0.000 0.904 21 L HN 0.323 nan 8.230 nan 0.000 0.435 22 T N -1.318 113.345 114.554 0.182 0.000 2.737 22 T HA -0.244 4.105 4.350 -0.001 0.000 0.265 22 T C 1.723 176.530 174.700 0.179 0.000 1.038 22 T CA 1.337 63.544 62.100 0.178 0.000 1.144 22 T CB -0.373 68.630 68.868 0.225 0.000 0.866 22 T HN 0.278 nan 8.240 nan 0.000 0.434 23 Y N 2.070 122.429 120.300 0.099 0.000 2.165 23 Y HA -0.096 4.453 4.550 -0.000 0.000 0.286 23 Y C 2.471 178.370 175.900 -0.002 0.000 1.155 23 Y CA 1.204 59.319 58.100 0.025 0.000 1.164 23 Y CB -0.883 37.529 38.460 -0.081 0.000 0.978 23 Y HN 0.190 nan 8.280 nan 0.000 0.513 24 G N -0.317 108.518 108.800 0.058 0.000 2.440 24 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.218 24 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.218 24 G C 1.840 176.719 174.900 -0.035 0.000 1.154 24 G CA 1.088 46.224 45.100 0.059 0.000 0.767 24 G HN 0.610 nan 8.290 nan 0.000 0.552 25 A N 0.322 123.137 122.820 -0.008 0.000 1.933 25 A HA 0.082 4.402 4.320 -0.001 0.000 0.218 25 A C 2.344 179.888 177.584 -0.067 0.000 1.175 25 A CA 1.689 53.718 52.037 -0.013 0.000 0.628 25 A CB -0.394 18.618 19.000 0.020 0.000 0.814 25 A HN 0.476 nan 8.150 nan 0.000 0.444 26 L N 0.077 121.223 121.223 -0.128 0.000 2.017 26 L HA -0.108 4.232 4.340 -0.001 0.000 0.208 26 L C 2.354 179.080 176.870 -0.239 0.000 1.073 26 L CA 2.082 56.821 54.840 -0.169 0.000 0.745 26 L CB -0.661 41.279 42.059 -0.199 0.000 0.894 26 L HN 0.145 nan 8.230 nan 0.000 0.432 27 V N -0.577 119.087 119.914 -0.417 0.000 2.332 27 V HA -0.314 3.805 4.120 -0.001 0.000 0.248 27 V C 2.504 178.511 176.094 -0.146 0.000 1.055 27 V CA 2.242 64.316 62.300 -0.377 0.000 1.038 27 V CB -1.283 30.176 31.823 -0.607 0.000 0.651 27 V HN 0.560 nan 8.190 nan 0.000 0.450 28 T N -0.649 113.856 114.554 -0.083 0.000 2.720 28 T HA -0.305 4.045 4.350 -0.001 0.000 0.268 28 T C 1.972 176.666 174.700 -0.009 0.000 1.037 28 T CA 2.097 64.191 62.100 -0.009 0.000 1.144 28 T CB -0.248 68.626 68.868 0.010 0.000 0.864 28 T HN 0.469 nan 8.240 nan 0.000 0.444 29 Q N 0.731 120.515 119.800 -0.026 0.000 2.084 29 Q HA 0.046 4.386 4.340 -0.001 0.000 0.202 29 Q C 2.100 178.103 176.000 0.004 0.000 0.978 29 Q CA 1.417 57.211 55.803 -0.014 0.000 0.844 29 Q CB -0.621 28.107 28.738 -0.018 0.000 0.898 29 Q HN 0.519 nan 8.270 nan 0.000 0.426 30 L N -0.777 120.455 121.223 0.015 0.000 2.083 30 L HA -0.213 4.127 4.340 -0.001 0.000 0.209 30 L C 2.465 179.419 176.870 0.140 0.000 1.083 30 L CA 0.859 55.769 54.840 0.117 0.000 0.752 30 L CB -0.480 41.617 42.059 0.064 0.000 0.899 30 L HN 0.364 nan 8.230 nan 0.000 0.433 31 C N -0.830 118.500 119.300 0.050 0.000 2.435 31 C HA -0.173 4.287 4.460 -0.001 0.000 0.279 31 C C 3.215 178.233 174.990 0.047 0.000 1.321 31 C CA 1.040 60.087 59.018 0.048 0.000 1.752 31 C CB -0.553 27.218 27.740 0.051 0.000 1.959 31 C HN 0.461 nan 8.230 nan 0.000 0.500 32 K N 0.765 121.178 120.400 0.023 0.000 2.057 32 K HA -0.112 4.207 4.320 -0.001 0.000 0.206 32 K C 1.413 177.981 176.600 -0.054 0.000 1.050 32 K CA 1.991 58.274 56.287 -0.006 0.000 0.935 32 K CB -0.683 31.809 32.500 -0.013 0.000 0.715 32 K HN 0.585 nan 8.250 nan 0.000 0.439 33 D N -1.412 118.930 120.400 -0.097 0.000 2.234 33 D HA 0.016 4.656 4.640 -0.001 0.000 0.205 33 D C 1.256 177.250 176.300 -0.510 0.000 0.962 33 D CA 1.232 55.043 54.000 -0.314 0.000 0.855 33 D CB 0.085 40.634 40.800 -0.419 0.000 0.951 33 D HN 0.548 nan 8.370 nan 0.000 0.500 34 Y N -0.013 120.269 120.300 -0.030 0.000 2.585 34 Y HA 0.128 4.677 4.550 -0.001 0.000 0.272 34 Y C 0.492 176.373 175.900 -0.032 0.000 1.119 34 Y CA -0.261 57.819 58.100 -0.033 0.000 1.255 34 Y CB 0.583 39.017 38.460 -0.044 0.000 1.284 34 Y HN -0.295 nan 8.280 nan 0.000 0.499 35 E N 1.900 122.159 120.200 0.098 0.000 2.360 35 E HA -0.276 4.074 4.350 -0.001 0.000 0.238 35 E C -0.673 175.948 176.600 0.035 0.000 1.186 35 E CA 0.840 57.271 56.400 0.052 0.000 0.719 35 E CB -1.697 28.026 29.700 0.037 0.000 1.236 35 E HN 0.560 nan 8.360 nan 0.000 0.386 36 N N 0.367 119.077 118.700 0.017 0.000 2.600 36 N HA 0.038 4.777 4.740 -0.001 0.000 0.272 36 N C -0.101 175.363 175.510 -0.078 0.000 1.095 36 N CA -0.396 52.641 53.050 -0.022 0.000 0.993 36 N CB 1.241 39.736 38.487 0.014 0.000 1.603 36 N HN -0.303 nan 8.380 nan 0.000 0.526 37 D N 2.196 122.518 120.400 -0.130 0.000 2.144 37 D HA -0.119 4.521 4.640 -0.001 0.000 0.199 37 D C 1.006 177.234 176.300 -0.121 0.000 0.984 37 D CA 1.565 55.465 54.000 -0.166 0.000 0.834 37 D CB 0.451 41.145 40.800 -0.175 0.000 0.955 37 D HN 0.640 nan 8.370 nan 0.000 0.465 38 E N 0.692 120.836 120.200 -0.092 0.000 2.110 38 E HA -0.120 4.229 4.350 -0.001 0.000 0.193 38 E C 1.642 178.164 176.600 -0.130 0.000 0.988 38 E CA 0.821 57.169 56.400 -0.088 0.000 0.804 38 E CB -0.053 29.611 29.700 -0.061 0.000 0.745 38 E HN 0.248 nan 8.360 nan 0.000 0.458 39 D N -0.276 120.031 120.400 -0.156 0.000 2.117 39 D HA -0.114 4.526 4.640 -0.001 0.000 0.197 39 D C 1.991 178.040 176.300 -0.418 0.000 0.987 39 D CA 0.917 54.736 54.000 -0.301 0.000 0.829 39 D CB -0.100 40.526 40.800 -0.291 0.000 0.961 39 D HN 0.046 nan 8.370 nan 0.000 0.460 40 V N 1.981 121.729 119.914 -0.277 0.000 2.295 40 V HA -0.249 3.871 4.120 -0.001 0.000 0.246 40 V C 2.098 178.081 176.094 -0.184 0.000 1.049 40 V CA 1.473 63.639 62.300 -0.222 0.000 1.024 40 V CB -0.535 31.205 31.823 -0.138 0.000 0.648 40 V HN 0.126 nan 8.190 nan 0.000 0.447 41 N N 0.465 119.078 118.700 -0.145 0.000 2.061 41 N HA -0.189 4.550 4.740 -0.001 0.000 0.193 41 N C 1.814 177.270 175.510 -0.091 0.000 1.030 41 N CA 1.571 54.564 53.050 -0.094 0.000 0.856 41 N CB -0.362 38.084 38.487 -0.068 0.000 1.023 41 N HN 0.527 nan 8.380 nan 0.000 0.424 42 K N 0.477 120.798 120.400 -0.132 0.000 2.057 42 K HA -0.062 4.258 4.320 -0.001 0.000 0.207 42 K C 1.997 178.519 176.600 -0.129 0.000 1.049 42 K CA 0.932 57.143 56.287 -0.126 0.000 0.931 42 K CB 0.001 32.407 32.500 -0.157 0.000 0.714 42 K HN 0.185 nan 8.250 nan 0.000 0.440 43 Q N 0.717 120.396 119.800 -0.201 0.000 2.119 43 Q HA -0.069 4.271 4.340 -0.001 0.000 0.201 43 Q C 2.269 178.231 176.000 -0.063 0.000 0.972 43 Q CA 1.141 56.850 55.803 -0.156 0.000 0.847 43 Q CB -0.217 28.376 28.738 -0.242 0.000 0.903 43 Q HN 0.354 nan 8.270 nan 0.000 0.433 44 L N 0.627 121.813 121.223 -0.061 0.000 2.046 44 L HA -0.229 4.110 4.340 -0.001 0.000 0.208 44 L C 2.171 179.072 176.870 0.052 0.000 1.077 44 L CA 1.614 56.458 54.840 0.005 0.000 0.747 44 L CB -0.415 41.645 42.059 0.001 0.000 0.896 44 L HN 0.225 nan 8.230 nan 0.000 0.432 45 D N -0.452 119.968 120.400 0.034 0.000 2.117 45 D HA -0.209 4.430 4.640 -0.001 0.000 0.198 45 D C 2.366 178.714 176.300 0.080 0.000 0.982 45 D CA 1.227 55.265 54.000 0.064 0.000 0.828 45 D CB 0.199 41.021 40.800 0.037 0.000 0.967 45 D HN -0.095 nan 8.370 nan 0.000 0.464 46 K N -0.375 120.047 120.400 0.036 0.000 2.026 46 K HA -0.081 4.239 4.320 -0.001 0.000 0.208 46 K C 2.254 178.922 176.600 0.114 0.000 1.048 46 K CA 1.421 57.739 56.287 0.051 0.000 0.929 46 K CB -0.576 31.919 32.500 -0.007 0.000 0.713 46 K HN 0.358 nan 8.250 nan 0.000 0.439 47 M N -0.359 119.289 119.600 0.081 0.000 2.117 47 M HA -0.009 4.470 4.480 -0.001 0.000 0.262 47 M C 2.544 178.904 176.300 0.101 0.000 1.065 47 M CA 2.025 57.378 55.300 0.087 0.000 1.114 47 M CB -0.727 31.916 32.600 0.072 0.000 1.361 47 M HN 0.549 nan 8.290 nan 0.000 0.408 48 G N -0.216 108.650 108.800 0.110 0.000 2.442 48 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.219 48 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.219 48 G C 1.361 176.314 174.900 0.088 0.000 1.141 48 G CA 0.553 45.707 45.100 0.089 0.000 0.763 48 G HN 0.407 nan 8.290 nan 0.000 0.554 49 F N 2.192 122.142 119.950 -0.000 0.000 2.102 49 F HA -0.117 4.409 4.527 -0.000 0.000 0.298 49 F C 2.478 178.272 175.800 -0.009 0.000 1.105 49 F CA 1.798 59.794 58.000 -0.006 0.000 1.239 49 F CB -0.101 38.895 39.000 -0.005 0.000 0.991 49 F HN 0.056 nan 8.300 nan 0.000 0.474 50 N N 0.890 119.690 118.700 0.166 0.000 2.166 50 N HA -0.183 4.556 4.740 -0.001 0.000 0.186 50 N C 2.041 177.522 175.510 -0.050 0.000 1.019 50 N CA 1.835 54.921 53.050 0.060 0.000 0.856 50 N CB -0.516 38.034 38.487 0.105 0.000 0.993 50 N HN 0.386 nan 8.380 nan 0.000 0.426 51 I N 0.534 121.079 120.570 -0.042 0.000 2.202 51 I HA -0.151 4.018 4.170 -0.001 0.000 0.242 51 I C 2.413 178.441 176.117 -0.147 0.000 1.091 51 I CA 1.231 62.484 61.300 -0.079 0.000 1.368 51 I CB -0.602 37.366 38.000 -0.054 0.000 1.058 51 I HN 0.141 nan 8.210 nan 0.000 0.410 52 G N 0.338 109.026 108.800 -0.187 0.000 2.442 52 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.219 52 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.219 52 G C 1.698 176.448 174.900 -0.249 0.000 1.141 52 G CA 0.803 45.763 45.100 -0.233 0.000 0.763 52 G HN 0.252 nan 8.290 nan 0.000 0.554 53 V N 0.438 120.158 119.914 -0.322 0.000 2.594 53 V HA -0.154 3.966 4.120 -0.001 0.000 0.253 53 V C 2.893 178.907 176.094 -0.133 0.000 1.069 53 V CA 1.993 64.138 62.300 -0.257 0.000 1.082 53 V CB -0.371 31.278 31.823 -0.289 0.000 0.680 53 V HN 0.373 nan 8.190 nan 0.000 0.469 54 R N -0.931 119.499 120.500 -0.118 0.000 2.090 54 R HA 0.067 4.407 4.340 -0.001 0.000 0.219 54 R C 2.162 178.416 176.300 -0.076 0.000 1.100 54 R CA 0.680 56.734 56.100 -0.076 0.000 0.991 54 R CB -0.444 29.817 30.300 -0.065 0.000 0.893 54 R HN 0.337 nan 8.270 nan 0.000 0.443 55 L N 1.472 122.620 121.223 -0.125 0.000 2.079 55 L HA -0.130 4.210 4.340 -0.001 0.000 0.210 55 L C 2.069 178.914 176.870 -0.042 0.000 1.081 55 L CA 1.353 56.097 54.840 -0.160 0.000 0.752 55 L CB -0.388 41.482 42.059 -0.315 0.000 0.896 55 L HN 0.103 nan 8.230 nan 0.000 0.433 56 I N -0.361 120.191 120.570 -0.030 0.000 2.335 56 I HA -0.247 3.923 4.170 -0.001 0.000 0.251 56 I C 2.210 178.403 176.117 0.126 0.000 1.129 56 I CA 1.432 62.770 61.300 0.065 0.000 1.402 56 I CB -0.429 37.576 38.000 0.009 0.000 1.069 56 I HN 0.326 nan 8.210 nan 0.000 0.424 57 E N 0.166 120.403 120.200 0.062 0.000 2.072 57 E HA -0.248 4.101 4.350 -0.001 0.000 0.191 57 E C 1.890 178.536 176.600 0.077 0.000 0.985 57 E CA 1.521 57.956 56.400 0.059 0.000 0.801 57 E CB -0.618 29.097 29.700 0.024 0.000 0.750 57 E HN 0.647 nan 8.360 nan 0.000 0.452 58 D N -0.219 120.235 120.400 0.090 0.000 2.104 58 D HA -0.190 4.450 4.640 -0.001 0.000 0.194 58 D C 1.853 178.257 176.300 0.173 0.000 0.994 58 D CA 0.963 55.033 54.000 0.118 0.000 0.830 58 D CB -0.234 40.650 40.800 0.139 0.000 0.959 58 D HN 0.097 nan 8.370 nan 0.000 0.452 59 F N 0.554 120.584 119.950 0.132 0.000 2.102 59 F HA -0.059 4.467 4.527 -0.001 0.000 0.298 59 F C 1.979 177.818 175.800 0.065 0.000 1.105 59 F CA 1.272 59.362 58.000 0.150 0.000 1.239 59 F CB -0.258 38.856 39.000 0.191 0.000 0.991 59 F HN 0.014 nan 8.300 nan 0.000 0.474 60 L N -0.355 120.936 121.223 0.112 0.000 2.141 60 L HA -0.157 4.183 4.340 -0.001 0.000 0.209 60 L C 2.696 179.514 176.870 -0.087 0.000 1.094 60 L CA 0.979 55.822 54.840 0.004 0.000 0.763 60 L CB -1.019 41.096 42.059 0.094 0.000 0.908 60 L HN 0.240 nan 8.230 nan 0.000 0.437 61 A N -0.268 122.520 122.820 -0.053 0.000 1.969 61 A HA -0.140 4.179 4.320 -0.001 0.000 0.218 61 A C 2.447 179.969 177.584 -0.104 0.000 1.169 61 A CA 1.310 53.312 52.037 -0.058 0.000 0.635 61 A CB -0.318 18.669 19.000 -0.021 0.000 0.810 61 A HN 0.286 nan 8.150 nan 0.000 0.445 62 R N -0.309 120.089 120.500 -0.170 0.000 2.312 62 R HA 0.194 4.534 4.340 -0.001 0.000 0.205 62 R C 1.014 177.137 176.300 -0.295 0.000 0.904 62 R CA 0.627 56.607 56.100 -0.200 0.000 1.052 62 R CB -0.615 29.577 30.300 -0.179 0.000 1.014 62 R HN 0.867 nan 8.270 nan 0.000 0.503 63 S N -0.815 114.647 115.700 -0.397 0.000 2.759 63 S HA 0.380 4.850 4.470 -0.001 0.000 0.310 63 S C 0.098 174.566 174.600 -0.220 0.000 1.123 63 S CA -0.850 57.096 58.200 -0.423 0.000 0.959 63 S CB 1.542 64.238 63.200 -0.840 0.000 1.172 63 S HN 0.264 nan 8.310 nan 0.000 0.539 64 N N -0.584 118.023 118.700 -0.154 0.000 2.234 64 N HA 0.251 4.991 4.740 -0.001 0.000 0.227 64 N C 0.630 176.112 175.510 -0.046 0.000 1.151 64 N CA -0.036 52.965 53.050 -0.082 0.000 0.865 64 N CB 0.544 38.995 38.487 -0.061 0.000 1.066 64 N HN 0.345 nan 8.380 nan 0.000 0.515 65 V N -0.182 119.711 119.914 -0.035 0.000 2.535 65 V HA 0.155 4.274 4.120 -0.001 0.000 0.246 65 V C 1.761 177.854 176.094 -0.000 0.000 1.045 65 V CA 1.197 63.505 62.300 0.012 0.000 1.058 65 V CB -1.038 30.838 31.823 0.088 0.000 0.689 65 V HN 0.473 nan 8.190 nan 0.000 0.461 66 G N 0.815 109.611 108.800 -0.007 0.000 2.583 66 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.292 66 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.292 66 G C 0.258 175.148 174.900 -0.017 0.000 1.203 66 G CA 0.415 45.509 45.100 -0.010 0.000 0.987 66 G HN 0.660 nan 8.290 nan 0.000 0.554 67 R N -0.073 120.408 120.500 -0.031 0.000 2.215 67 R HA 0.601 4.941 4.340 -0.001 0.000 0.336 67 R C 0.383 176.595 176.300 -0.147 0.000 0.996 67 R CA 0.411 56.465 56.100 -0.078 0.000 0.847 67 R CB -0.818 29.475 30.300 -0.012 0.000 1.127 67 R HN 1.896 nan 8.270 nan 0.000 0.465 68 C N 1.676 120.777 119.300 -0.331 0.000 3.239 68 C HA 0.609 5.069 4.460 -0.001 0.000 0.329 68 C C -0.321 174.350 174.990 -0.532 0.000 1.252 68 C CA -0.939 57.901 59.018 -0.298 0.000 1.323 68 C CB 1.123 28.805 27.740 -0.097 0.000 1.663 68 C HN 1.095 nan 8.230 nan 0.000 0.487 69 H N -0.665 118.453 119.070 0.081 0.000 2.767 69 H HA 0.391 4.947 4.556 -0.000 0.000 0.235 69 H C -1.067 174.311 175.328 0.084 0.000 1.256 69 H CA -0.030 56.083 56.048 0.108 0.000 0.957 69 H CB 0.243 30.069 29.762 0.108 0.000 2.117 69 H HN 0.828 nan 8.280 nan 0.000 0.602 70 D N -0.187 120.288 120.400 0.125 0.000 2.274 70 D HA 0.044 4.683 4.640 -0.001 0.000 0.239 70 D C 0.705 177.095 176.300 0.149 0.000 1.104 70 D CA -0.443 53.609 54.000 0.087 0.000 0.840 70 D CB 0.625 41.444 40.800 0.032 0.000 1.100 70 D HN 0.064 nan 8.370 nan 0.000 0.477 71 F N 3.942 123.866 119.950 -0.043 0.000 2.134 71 F HA -0.022 4.505 4.527 -0.000 0.000 0.299 71 F C 2.188 178.062 175.800 0.124 0.000 1.097 71 F CA 1.257 59.296 58.000 0.064 0.000 1.264 71 F CB -0.047 38.971 39.000 0.031 0.000 1.001 71 F HN 0.441 nan 8.300 nan 0.000 0.479 72 R N 0.347 120.858 120.500 0.017 0.000 2.075 72 R HA -0.176 4.163 4.340 -0.001 0.000 0.232 72 R C 2.348 178.574 176.300 -0.123 0.000 1.126 72 R CA 1.705 57.725 56.100 -0.134 0.000 0.963 72 R CB -0.529 29.573 30.300 -0.330 0.000 0.858 72 R HN 0.433 nan 8.270 nan 0.000 0.435 73 E N -0.528 119.630 120.200 -0.071 0.000 2.085 73 E HA -0.179 4.170 4.350 -0.001 0.000 0.194 73 E C 1.361 177.935 176.600 -0.043 0.000 0.994 73 E CA 1.866 58.239 56.400 -0.047 0.000 0.801 73 E CB 0.007 29.697 29.700 -0.016 0.000 0.743 73 E HN 0.332 nan 8.360 nan 0.000 0.453 74 T N 0.668 115.205 114.554 -0.029 0.000 2.684 74 T HA -0.163 4.187 4.350 -0.001 0.000 0.267 74 T C 1.852 176.478 174.700 -0.123 0.000 1.036 74 T CA 1.439 63.530 62.100 -0.014 0.000 1.148 74 T CB -0.388 68.544 68.868 0.108 0.000 0.863 74 T HN 0.380 nan 8.240 nan 0.000 0.436 75 A N 2.136 124.734 122.820 -0.371 0.000 1.892 75 A HA -0.211 4.109 4.320 -0.001 0.000 0.218 75 A C 2.146 179.542 177.584 -0.313 0.000 1.188 75 A CA 1.996 53.626 52.037 -0.679 0.000 0.631 75 A CB -0.804 17.320 19.000 -1.460 0.000 0.822 75 A HN 0.382 nan 8.150 nan 0.000 0.447 76 D N -0.370 119.912 120.400 -0.197 0.000 2.123 76 D HA -0.110 4.530 4.640 -0.001 0.000 0.196 76 D C 2.103 178.384 176.300 -0.031 0.000 0.992 76 D CA 1.583 55.527 54.000 -0.094 0.000 0.833 76 D CB -0.465 40.298 40.800 -0.061 0.000 0.954 76 D HN 0.232 nan 8.370 nan 0.000 0.455 77 V N 1.191 121.102 119.914 -0.005 0.000 2.358 77 V HA -0.191 3.928 4.120 -0.001 0.000 0.246 77 V C 2.548 178.669 176.094 0.044 0.000 1.047 77 V CA 0.950 63.288 62.300 0.064 0.000 1.035 77 V CB -0.296 31.595 31.823 0.113 0.000 0.658 77 V HN 0.162 nan 8.190 nan 0.000 0.452 78 I N 0.418 120.995 120.570 0.012 0.000 2.127 78 I HA -0.265 3.904 4.170 -0.001 0.000 0.241 78 I C 2.636 178.874 176.117 0.202 0.000 1.075 78 I CA 1.729 63.078 61.300 0.083 0.000 1.334 78 I CB -0.509 37.575 38.000 0.140 0.000 1.040 78 I HN 0.297 nan 8.210 nan 0.000 0.405 79 A N 0.545 123.407 122.820 0.070 0.000 1.872 79 A HA -0.155 4.165 4.320 -0.001 0.000 0.214 79 A C 2.239 179.853 177.584 0.050 0.000 1.187 79 A CA 1.438 53.472 52.037 -0.005 0.000 0.614 79 A CB -0.292 18.645 19.000 -0.105 0.000 0.826 79 A HN 0.335 nan 8.150 nan 0.000 0.442 80 K N -1.016 119.411 120.400 0.045 0.000 2.356 80 K HA 0.200 4.519 4.320 -0.001 0.000 0.195 80 K C 1.219 177.866 176.600 0.078 0.000 1.037 80 K CA 0.825 57.139 56.287 0.046 0.000 1.014 80 K CB 0.446 32.958 32.500 0.020 0.000 0.815 80 K HN 0.338 nan 8.250 nan 0.000 0.507 81 V N -0.286 119.699 119.914 0.119 0.000 2.950 81 V HA 0.117 4.236 4.120 -0.001 0.000 0.231 81 V C 1.920 178.113 176.094 0.165 0.000 1.205 81 V CA 1.010 63.404 62.300 0.158 0.000 1.239 81 V CB 0.068 32.049 31.823 0.264 0.000 1.050 81 V HN 0.159 nan 8.190 nan 0.000 0.498 82 A N -0.169 122.732 122.820 0.135 0.000 1.872 82 A HA -0.085 4.234 4.320 -0.001 0.000 0.214 82 A C 2.009 179.643 177.584 0.084 0.000 1.187 82 A CA 1.622 53.675 52.037 0.028 0.000 0.614 82 A CB -0.695 18.173 19.000 -0.219 0.000 0.826 82 A HN 0.405 nan 8.150 nan 0.000 0.442 83 F N 0.235 120.210 119.950 0.042 0.000 2.134 83 F HA -0.153 4.373 4.527 -0.001 0.000 0.299 83 F C 2.317 178.149 175.800 0.053 0.000 1.097 83 F CA 2.041 60.080 58.000 0.066 0.000 1.264 83 F CB -0.093 38.929 39.000 0.037 0.000 1.001 83 F HN 0.164 nan 8.300 nan 0.000 0.479 84 K N 0.484 121.002 120.400 0.197 0.000 2.026 84 K HA -0.202 4.118 4.320 -0.001 0.000 0.208 84 K C 2.145 178.760 176.600 0.025 0.000 1.048 84 K CA 1.581 57.930 56.287 0.103 0.000 0.929 84 K CB -0.501 32.041 32.500 0.070 0.000 0.713 84 K HN 0.269 nan 8.250 nan 0.000 0.439 85 M N -0.989 118.564 119.600 -0.078 0.000 2.132 85 M HA -0.160 4.319 4.480 -0.001 0.000 0.263 85 M C 0.968 177.121 176.300 -0.245 0.000 1.065 85 M CA 1.701 56.849 55.300 -0.253 0.000 1.122 85 M CB 0.021 32.313 32.600 -0.512 0.000 1.365 85 M HN 0.186 nan 8.290 nan 0.000 0.411 86 Y N -0.898 119.425 120.300 0.037 0.000 2.481 86 Y HA 0.246 4.796 4.550 0.000 0.000 0.258 86 Y C 1.437 177.369 175.900 0.053 0.000 1.103 86 Y CA 0.425 58.524 58.100 -0.001 0.000 1.287 86 Y CB 0.317 38.736 38.460 -0.068 0.000 1.108 86 Y HN 0.174 nan 8.280 nan 0.000 0.529 87 L N -2.140 119.204 121.223 0.202 0.000 3.039 87 L HA 0.361 4.700 4.340 -0.001 0.000 0.269 87 L C 1.397 178.376 176.870 0.181 0.000 1.169 87 L CA 0.511 55.481 54.840 0.217 0.000 0.986 87 L CB 0.774 42.939 42.059 0.175 0.000 1.377 87 L HN 0.211 nan 8.230 nan 0.000 0.575 88 G N 2.072 110.959 108.800 0.145 0.000 2.148 88 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.254 88 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.254 88 G C 0.178 175.143 174.900 0.109 0.000 0.981 88 G CA 0.704 45.871 45.100 0.111 0.000 0.670 88 G HN 0.454 nan 8.290 nan 0.000 0.528 89 I N -3.477 117.182 120.570 0.148 0.000 2.934 89 I HA 0.839 5.008 4.170 -0.001 0.000 0.306 89 I C -0.419 175.778 176.117 0.133 0.000 1.110 89 I CA -1.205 60.172 61.300 0.127 0.000 1.019 89 I CB 2.418 40.499 38.000 0.135 0.000 1.227 89 I HN -0.100 nan 8.210 nan 0.000 0.434 90 T N 4.356 118.944 114.554 0.056 0.000 2.912 90 T HA 0.453 4.803 4.350 -0.001 0.000 0.326 90 T C -2.407 172.251 174.700 -0.069 0.000 1.080 90 T CA -0.937 61.171 62.100 0.013 0.000 1.000 90 T CB 0.815 69.691 68.868 0.013 0.000 1.008 90 T HN 0.519 nan 8.240 nan 0.000 0.473 91 P HA 0.267 nan 4.420 nan 0.000 0.272 91 P C -0.157 177.042 177.300 -0.168 0.000 1.230 91 P CA -0.497 62.457 63.100 -0.243 0.000 0.788 91 P CB 0.579 31.973 31.700 -0.511 0.000 0.949 92 S N 0.715 116.338 115.700 -0.127 0.000 2.610 92 S HA 0.501 4.970 4.470 -0.001 0.000 0.273 92 S C 0.230 174.768 174.600 -0.102 0.000 1.274 92 S CA -0.790 57.356 58.200 -0.090 0.000 1.023 92 S CB 0.287 63.453 63.200 -0.057 0.000 0.962 92 S HN 0.305 nan 8.310 nan 0.000 0.523 93 I N 2.542 123.065 120.570 -0.079 0.000 2.321 93 I HA 0.432 4.601 4.170 -0.001 0.000 0.291 93 I C 0.549 176.626 176.117 -0.065 0.000 0.998 93 I CA -0.114 61.127 61.300 -0.098 0.000 1.227 93 I CB 1.421 39.340 38.000 -0.136 0.000 1.368 93 I HN 0.973 nan 8.210 nan 0.000 0.466 94 T N 1.126 115.610 114.554 -0.117 0.000 2.838 94 T HA 0.427 4.776 4.350 -0.001 0.000 0.292 94 T C -0.101 174.524 174.700 -0.125 0.000 1.113 94 T CA -0.846 61.217 62.100 -0.062 0.000 1.008 94 T CB 1.547 70.393 68.868 -0.037 0.000 1.259 94 T HN 0.524 nan 8.240 nan 0.000 0.520 95 N N -0.665 118.033 118.700 -0.002 0.000 2.756 95 N HA -0.130 4.610 4.740 -0.001 0.000 0.248 95 N C -1.174 174.355 175.510 0.032 0.000 1.062 95 N CA 0.487 53.545 53.050 0.014 0.000 0.696 95 N CB -1.855 36.616 38.487 -0.028 0.000 0.946 95 N HN 0.756 nan 8.380 nan 0.000 0.548 96 W N 1.541 122.893 121.300 0.087 0.000 2.210 96 W HA 0.149 4.809 4.660 -0.001 0.000 0.330 96 W C 1.351 177.927 176.519 0.096 0.000 1.334 96 W CA -0.005 57.410 57.345 0.117 0.000 1.227 96 W CB 0.467 29.976 29.460 0.082 0.000 1.178 96 W HN 0.183 nan 8.180 nan 0.000 0.560 97 S N 3.222 119.156 115.700 0.390 0.000 2.593 97 S HA 0.172 4.642 4.470 -0.001 0.000 0.269 97 S C -1.601 173.145 174.600 0.243 0.000 1.334 97 S CA -1.021 57.334 58.200 0.257 0.000 1.015 97 S CB 1.035 64.370 63.200 0.226 0.000 0.912 97 S HN 0.325 nan 8.310 nan 0.000 0.541 98 P HA -0.069 nan 4.420 nan 0.000 0.216 98 P C 1.451 178.809 177.300 0.097 0.000 1.153 98 P CA 1.873 65.037 63.100 0.106 0.000 0.858 98 P CB -0.263 31.482 31.700 0.075 0.000 0.789 99 A N -0.953 121.936 122.820 0.114 0.000 2.172 99 A HA 0.254 4.573 4.320 -0.001 0.000 0.216 99 A C 1.752 179.413 177.584 0.127 0.000 1.154 99 A CA 1.109 53.206 52.037 0.100 0.000 0.701 99 A CB -1.525 17.534 19.000 0.098 0.000 0.789 99 A HN 0.278 nan 8.150 nan 0.000 0.465 100 G N 0.291 109.220 108.800 0.215 0.000 2.179 100 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.257 100 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.257 100 G C 0.275 175.510 174.900 0.559 0.000 1.010 100 G CA 0.877 46.160 45.100 0.305 0.000 0.736 100 G HN 0.851 nan 8.290 nan 0.000 0.513 101 D N -0.544 120.132 120.400 0.461 0.000 2.369 101 D HA 0.186 4.826 4.640 -0.001 0.000 0.211 101 D C 0.529 177.113 176.300 0.473 0.000 1.077 101 D CA 0.320 54.535 54.000 0.359 0.000 0.842 101 D CB 0.458 41.358 40.800 0.167 0.000 0.947 101 D HN 0.547 nan 8.370 nan 0.000 0.509 102 E N -0.240 120.316 120.200 0.594 0.000 2.343 102 E HA 0.493 4.843 4.350 -0.001 0.000 0.278 102 E C -1.199 175.508 176.600 0.179 0.000 0.910 102 E CA -0.894 55.710 56.400 0.341 0.000 0.757 102 E CB 2.331 32.120 29.700 0.148 0.000 1.218 102 E HN 0.148 nan 8.360 nan 0.000 0.435 103 F N -1.525 118.261 119.950 -0.273 0.000 2.686 103 F HA 0.702 5.229 4.527 -0.000 0.000 0.311 103 F C -1.062 174.470 175.800 -0.446 0.000 1.128 103 F CA -0.830 56.727 58.000 -0.738 0.000 0.946 103 F CB 1.402 39.337 39.000 -1.776 0.000 1.336 103 F HN 0.143 nan 8.300 nan 0.000 0.457 104 S N 1.403 116.929 115.700 -0.290 0.000 2.532 104 S HA 0.732 5.201 4.470 -0.001 0.000 0.301 104 S C -0.932 173.597 174.600 -0.119 0.000 1.083 104 S CA -0.748 57.301 58.200 -0.253 0.000 1.025 104 S CB 1.593 64.689 63.200 -0.174 0.000 1.056 104 S HN 0.601 nan 8.310 nan 0.000 0.494 105 L N 3.411 124.524 121.223 -0.183 0.000 2.272 105 L HA 0.514 4.853 4.340 -0.001 0.000 0.289 105 L C -0.699 176.053 176.870 -0.197 0.000 1.032 105 L CA -0.472 54.253 54.840 -0.191 0.000 0.810 105 L CB 0.678 42.561 42.059 -0.292 0.000 1.205 105 L HN 0.410 nan 8.230 nan 0.000 0.422 106 I N 5.277 125.748 120.570 -0.164 0.000 2.339 106 I HA 0.388 4.557 4.170 -0.001 0.000 0.290 106 I C -0.230 175.814 176.117 -0.122 0.000 0.994 106 I CA -0.321 60.909 61.300 -0.117 0.000 1.191 106 I CB 1.632 39.584 38.000 -0.079 0.000 1.343 106 I HN 0.480 nan 8.210 nan 0.000 0.458 107 L N 5.822 126.993 121.223 -0.087 0.000 2.322 107 L HA 0.375 4.715 4.340 -0.001 0.000 0.281 107 L C 1.480 178.335 176.870 -0.025 0.000 1.014 107 L CA -0.504 54.299 54.840 -0.061 0.000 0.815 107 L CB 2.042 44.087 42.059 -0.023 0.000 1.247 107 L HN 0.478 nan 8.230 nan 0.000 0.421 108 E N 1.706 121.892 120.200 -0.024 0.000 2.204 108 E HA -0.109 4.240 4.350 -0.001 0.000 0.194 108 E C 0.747 177.336 176.600 -0.017 0.000 0.989 108 E CA 1.142 57.531 56.400 -0.019 0.000 0.824 108 E CB 0.084 29.773 29.700 -0.019 0.000 0.756 108 E HN 0.848 nan 8.360 nan 0.000 0.477 109 N N 0.927 119.620 118.700 -0.012 0.000 3.178 109 N HA 0.180 4.920 4.740 -0.001 0.000 0.352 109 N C -0.508 175.005 175.510 0.005 0.000 1.423 109 N CA -0.483 52.554 53.050 -0.022 0.000 0.698 109 N CB 0.331 nan 38.487 nan 0.000 1.400 109 N HN -0.088 nan 8.380 nan 0.000 0.586 110 N N 0.728 119.423 118.700 -0.009 0.000 2.483 110 N HA 0.374 5.114 4.740 -0.001 0.000 0.267 110 N C -2.202 173.312 175.510 0.007 0.000 0.998 110 N CA -2.092 50.977 53.050 0.032 0.000 0.918 110 N CB 2.186 40.678 38.487 0.009 0.000 1.215 110 N HN 0.288 nan 8.380 nan 0.000 0.500 111 P HA -0.036 nan 4.420 nan 0.000 0.219 111 P C 1.136 178.391 177.300 -0.075 0.000 1.150 111 P CA 0.861 63.964 63.100 0.006 0.000 0.814 111 P CB 0.637 32.379 31.700 0.070 0.000 0.787 112 L N -0.271 120.895 121.223 -0.095 0.000 2.591 112 L HA 0.057 4.396 4.340 -0.001 0.000 0.228 112 L C 1.729 178.638 176.870 0.067 0.000 1.133 112 L CA 0.291 55.047 54.840 -0.140 0.000 0.880 112 L CB -0.126 41.729 42.059 -0.340 0.000 1.033 112 L HN -0.096 nan 8.230 nan 0.000 0.450 113 V N -5.602 114.307 119.914 -0.008 0.000 3.276 113 V HA 0.239 4.359 4.120 -0.001 0.000 0.319 113 V C 0.129 176.130 176.094 -0.156 0.000 1.427 113 V CA -0.586 61.655 62.300 -0.098 0.000 1.102 113 V CB -0.231 31.483 31.823 -0.181 0.000 1.020 113 V HN 0.033 nan 8.190 nan 0.000 0.456 114 D N 2.391 122.699 120.400 -0.153 0.000 2.570 114 D HA 0.094 4.734 4.640 -0.001 0.000 0.243 114 D C 0.450 176.645 176.300 -0.175 0.000 1.171 114 D CA 1.006 54.806 54.000 -0.334 0.000 0.879 114 D CB -0.517 40.171 40.800 -0.187 0.000 1.143 114 D HN 0.531 nan 8.370 nan 0.000 0.511 115 F N -0.230 119.693 119.950 -0.044 0.000 3.071 115 F HA -0.251 4.276 4.527 -0.001 0.000 0.295 115 F C 0.105 175.862 175.800 -0.072 0.000 0.919 115 F CA -0.146 57.826 58.000 -0.046 0.000 1.050 115 F CB -1.910 37.077 39.000 -0.021 0.000 1.040 115 F HN 0.187 nan 8.300 nan 0.000 0.692 116 V N -1.708 118.180 119.914 -0.043 0.000 2.502 116 V HA 0.571 4.691 4.120 -0.001 0.000 0.261 116 V C 0.409 176.383 176.094 -0.200 0.000 0.996 116 V CA -0.137 62.080 62.300 -0.138 0.000 1.095 116 V CB 0.586 32.228 31.823 -0.301 0.000 1.325 116 V HN 0.376 nan 8.190 nan 0.000 0.574 117 E N 2.440 122.578 120.200 -0.103 0.000 2.366 117 E HA 0.472 4.822 4.350 -0.001 0.000 0.266 117 E C -0.158 176.390 176.600 -0.087 0.000 1.015 117 E CA -0.138 56.206 56.400 -0.093 0.000 0.906 117 E CB 0.737 nan 29.700 nan 0.000 0.979 117 E HN 0.670 nan 8.360 nan 0.000 0.443 118 L N 3.323 124.496 121.223 -0.083 0.000 2.426 118 L HA 0.289 4.629 4.340 -0.001 0.000 0.271 118 L C -1.691 175.153 176.870 -0.043 0.000 1.169 118 L CA -1.588 53.225 54.840 -0.044 0.000 0.836 118 L CB 1.113 43.164 42.059 -0.013 0.000 1.112 118 L HN 0.594 nan 8.230 nan 0.000 0.465 119 P HA 0.121 nan 4.420 nan 0.000 0.269 119 P C 0.358 177.621 177.300 -0.061 0.000 1.209 119 P CA 0.052 63.081 63.100 -0.118 0.000 0.776 119 P CB 0.498 32.016 31.700 -0.304 0.000 0.876 120 D N 1.319 121.691 120.400 -0.048 0.000 2.218 120 D HA -0.195 4.444 4.640 -0.001 0.000 0.204 120 D C 1.432 177.737 176.300 0.008 0.000 0.976 120 D CA 1.308 55.300 54.000 -0.014 0.000 0.853 120 D CB -0.888 nan 40.800 nan 0.000 0.939 120 D HN 0.426 nan 8.370 nan 0.000 0.481 121 N N -0.919 117.772 118.700 -0.015 0.000 2.512 121 N HA 0.005 4.745 4.740 -0.001 0.000 0.183 121 N C 0.623 176.265 175.510 0.220 0.000 1.073 121 N CA 0.484 53.564 53.050 0.050 0.000 0.911 121 N CB -0.125 38.361 38.487 -0.003 0.000 0.964 121 N HN 0.690 nan 8.380 nan 0.000 0.447 122 H N -1.717 117.356 119.070 0.006 0.000 2.472 122 H HA 0.166 4.721 4.556 -0.001 0.000 0.287 122 H C 1.175 176.506 175.328 0.006 0.000 1.112 122 H CA -0.344 55.710 56.048 0.010 0.000 1.021 122 H CB 0.540 30.314 29.762 0.020 0.000 1.635 122 H HN 0.121 nan 8.280 nan 0.000 0.559 123 S N 0.110 115.875 115.700 0.109 0.000 2.419 123 S HA -0.149 4.321 4.470 -0.001 0.000 0.235 123 S C 1.875 176.495 174.600 0.033 0.000 1.019 123 S CA 1.589 59.822 58.200 0.054 0.000 0.982 123 S CB 0.059 63.281 63.200 0.037 0.000 0.789 123 S HN 0.314 nan 8.310 nan 0.000 0.490 124 S N 0.444 116.159 115.700 0.024 0.000 2.524 124 S HA 0.303 4.773 4.470 -0.001 0.000 0.216 124 S C 0.239 174.828 174.600 -0.018 0.000 0.987 124 S CA -0.356 57.844 58.200 -0.001 0.000 0.909 124 S CB -0.198 62.995 63.200 -0.011 0.000 0.781 124 S HN 0.523 nan 8.310 nan 0.000 0.521 125 L N 2.525 123.739 121.223 -0.015 0.000 2.453 125 L HA 0.275 4.614 4.340 -0.001 0.000 0.272 125 L C -0.578 176.282 176.870 -0.017 0.000 1.182 125 L CA 0.557 55.380 54.840 -0.028 0.000 0.858 125 L CB 0.121 42.176 42.059 -0.006 0.000 1.120 125 L HN 0.124 nan 8.230 nan 0.000 0.474 126 I N 6.609 127.150 120.570 -0.049 0.000 2.361 126 I HA 0.055 4.224 4.170 -0.001 0.000 0.282 126 I C 0.213 176.264 176.117 -0.109 0.000 1.075 126 I CA -0.324 60.906 61.300 -0.117 0.000 1.205 126 I CB 0.291 38.230 38.000 -0.101 0.000 1.406 126 I HN 0.734 nan 8.210 nan 0.000 0.481 127 Y N 4.113 124.301 120.300 -0.187 0.000 2.165 127 Y HA -0.251 4.298 4.550 -0.001 0.000 0.286 127 Y C 2.032 177.952 175.900 0.033 0.000 1.155 127 Y CA 1.722 59.779 58.100 -0.071 0.000 1.164 127 Y CB 0.427 38.858 38.460 -0.047 0.000 0.978 127 Y HN 0.463 nan 8.280 nan 0.000 0.513 128 S N 0.473 116.151 115.700 -0.037 0.000 2.622 128 S HA 0.019 4.488 4.470 -0.001 0.000 0.236 128 S C 1.106 175.746 174.600 0.066 0.000 0.956 128 S CA 0.067 58.257 58.200 -0.018 0.000 0.971 128 S CB -0.403 62.787 63.200 -0.017 0.000 0.782 128 S HN 0.442 nan 8.310 nan 0.000 0.468 129 N N 2.179 120.905 118.700 0.044 0.000 2.348 129 N HA -0.057 4.683 4.740 -0.001 0.000 0.185 129 N C 1.435 177.078 175.510 0.220 0.000 1.019 129 N CA 0.509 53.682 53.050 0.206 0.000 0.880 129 N CB -0.414 38.127 38.487 0.090 0.000 0.965 129 N HN 0.439 nan 8.380 nan 0.000 0.437 130 L N 0.309 121.646 121.223 0.189 0.000 2.051 130 L HA -0.178 4.162 4.340 -0.001 0.000 0.214 130 L C 1.878 178.814 176.870 0.110 0.000 1.076 130 L CA 1.385 56.318 54.840 0.155 0.000 0.758 130 L CB -0.275 41.907 42.059 0.204 0.000 0.890 130 L HN 0.245 nan 8.230 nan 0.000 0.433 131 L N -1.759 119.541 121.223 0.127 0.000 2.131 131 L HA -0.279 4.061 4.340 -0.001 0.000 0.210 131 L C 2.573 179.480 176.870 0.062 0.000 1.092 131 L CA 1.226 56.112 54.840 0.077 0.000 0.759 131 L CB -0.816 41.322 42.059 0.131 0.000 0.903 131 L HN 0.446 nan 8.230 nan 0.000 0.435 132 C N -0.002 119.368 119.300 0.117 0.000 2.446 132 C HA -0.074 4.386 4.460 -0.001 0.000 0.277 132 C C 2.934 177.967 174.990 0.073 0.000 1.275 132 C CA 0.804 59.854 59.018 0.052 0.000 1.727 132 C CB -1.516 26.274 27.740 0.084 0.000 2.010 132 C HN 0.689 nan 8.230 nan 0.000 0.486 133 G N 0.448 109.312 108.800 0.107 0.000 2.418 133 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.217 133 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.217 133 G C 1.679 176.632 174.900 0.087 0.000 1.158 133 G CA 1.316 46.505 45.100 0.148 0.000 0.771 133 G HN 0.389 nan 8.290 nan 0.000 0.545 134 V N 0.979 120.904 119.914 0.018 0.000 2.287 134 V HA -0.176 3.944 4.120 -0.001 0.000 0.248 134 V C 2.947 178.992 176.094 -0.082 0.000 1.053 134 V CA 1.670 63.929 62.300 -0.068 0.000 1.027 134 V CB -0.503 31.258 31.823 -0.104 0.000 0.646 134 V HN 0.350 nan 8.190 nan 0.000 0.447 135 L N -0.477 120.724 121.223 -0.037 0.000 2.012 135 L HA -0.220 4.119 4.340 -0.001 0.000 0.210 135 L C 2.741 179.620 176.870 0.015 0.000 1.073 135 L CA 2.124 56.958 54.840 -0.009 0.000 0.748 135 L CB -0.594 41.480 42.059 0.024 0.000 0.891 135 L HN 0.252 nan 8.230 nan 0.000 0.431 136 R N -0.022 120.510 120.500 0.053 0.000 2.075 136 R HA -0.119 4.221 4.340 -0.001 0.000 0.232 136 R C 2.257 178.587 176.300 0.050 0.000 1.126 136 R CA 1.393 57.562 56.100 0.116 0.000 0.963 136 R CB -0.449 29.976 30.300 0.208 0.000 0.858 136 R HN 0.384 nan 8.270 nan 0.000 0.435 137 G N -0.048 108.643 108.800 -0.180 0.000 2.404 137 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.215 137 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.215 137 G C 1.517 176.172 174.900 -0.409 0.000 1.174 137 G CA 0.693 45.306 45.100 -0.812 0.000 0.780 137 G HN 0.467 nan 8.290 nan 0.000 0.537 138 A N 0.587 123.268 122.820 -0.232 0.000 1.908 138 A HA 0.060 4.380 4.320 -0.001 0.000 0.218 138 A C 2.422 179.973 177.584 -0.054 0.000 1.181 138 A CA 1.351 53.305 52.037 -0.138 0.000 0.627 138 A CB -0.418 18.507 19.000 -0.125 0.000 0.818 138 A HN 0.355 nan 8.150 nan 0.000 0.445 139 L N -1.198 120.022 121.223 -0.005 0.000 2.179 139 L HA -0.116 4.224 4.340 -0.001 0.000 0.208 139 L C 2.536 179.459 176.870 0.089 0.000 1.096 139 L CA 1.342 56.230 54.840 0.080 0.000 0.779 139 L CB -0.468 41.679 42.059 0.147 0.000 0.922 139 L HN 0.577 nan 8.230 nan 0.000 0.443 140 E N 0.367 120.598 120.200 0.052 0.000 2.130 140 E HA -0.260 4.089 4.350 -0.001 0.000 0.196 140 E C 2.175 178.812 176.600 0.061 0.000 0.998 140 E CA 1.289 57.733 56.400 0.074 0.000 0.806 140 E CB 0.119 29.887 29.700 0.113 0.000 0.738 140 E HN 0.297 nan 8.360 nan 0.000 0.459 141 M N 0.283 119.893 119.600 0.017 0.000 2.557 141 M HA -0.040 4.440 4.480 -0.001 0.000 0.259 141 M C 1.503 177.850 176.300 0.078 0.000 1.086 141 M CA 0.658 55.975 55.300 0.029 0.000 1.096 141 M CB 0.285 32.876 32.600 -0.016 0.000 1.424 141 M HN 0.143 nan 8.290 nan 0.000 0.488 142 V N -2.635 117.346 119.914 0.112 0.000 3.043 142 V HA 0.294 4.413 4.120 -0.001 0.000 0.357 142 V C -0.006 176.265 176.094 0.294 0.000 1.372 142 V CA -0.335 62.071 62.300 0.175 0.000 1.214 142 V CB -0.124 31.774 31.823 0.125 0.000 1.224 142 V HN 0.432 nan 8.190 nan 0.000 0.507 143 Q N -0.396 119.524 119.800 0.201 0.000 2.494 143 Q HA -0.181 4.159 4.340 -0.001 0.000 0.266 143 Q C -0.121 175.980 176.000 0.169 0.000 1.053 143 Q CA 1.693 57.586 55.803 0.150 0.000 1.029 143 Q CB -1.906 26.879 28.738 0.079 0.000 1.423 143 Q HN 0.860 nan 8.270 nan 0.000 0.516 144 M N -0.036 119.685 119.600 0.201 0.000 2.078 144 M HA 0.621 5.101 4.480 -0.001 0.000 0.320 144 M C -0.200 176.137 176.300 0.061 0.000 0.969 144 M CA -0.531 54.896 55.300 0.212 0.000 0.929 144 M CB 1.710 34.543 32.600 0.389 0.000 1.504 144 M HN 0.180 nan 8.290 nan 0.000 0.419 145 A N 3.872 126.621 122.820 -0.118 0.000 2.347 145 A HA 0.618 4.937 4.320 -0.001 0.000 0.287 145 A C -0.086 177.356 177.584 -0.236 0.000 1.199 145 A CA -0.536 51.412 52.037 -0.149 0.000 0.851 145 A CB 0.025 18.912 19.000 -0.187 0.000 1.118 145 A HN 0.774 nan 8.150 nan 0.000 0.525 146 V N 0.460 120.333 119.914 -0.069 0.000 3.074 146 V HA 0.776 4.896 4.120 -0.001 0.000 0.314 146 V C -0.415 175.666 176.094 -0.021 0.000 1.117 146 V CA -0.871 61.406 62.300 -0.038 0.000 1.014 146 V CB 1.838 33.734 31.823 0.122 0.000 1.057 146 V HN 0.885 nan 8.190 nan 0.000 0.438 147 E N 1.559 121.740 120.200 -0.030 0.000 2.171 147 E HA 0.751 5.100 4.350 -0.001 0.000 0.271 147 E C -0.818 175.759 176.600 -0.039 0.000 0.916 147 E CA -0.803 55.579 56.400 -0.029 0.000 0.774 147 E CB 1.907 31.579 29.700 -0.046 0.000 1.128 147 E HN 1.276 nan 8.360 nan 0.000 0.403 148 A N 4.769 127.566 122.820 -0.037 0.000 2.356 148 A HA 0.612 4.931 4.320 -0.001 0.000 0.310 148 A C -1.199 176.337 177.584 -0.080 0.000 1.075 148 A CA -0.810 51.175 52.037 -0.086 0.000 0.746 148 A CB 0.975 19.932 19.000 -0.072 0.000 1.221 148 A HN 0.652 nan 8.150 nan 0.000 0.443 149 K N 1.368 121.690 120.400 -0.129 0.000 2.527 149 K HA 0.641 4.960 4.320 -0.001 0.000 0.260 149 K C -1.683 174.842 176.600 -0.126 0.000 0.937 149 K CA -0.669 55.582 56.287 -0.060 0.000 0.826 149 K CB 1.320 33.814 32.500 -0.010 0.000 1.359 149 K HN 0.287 nan 8.250 nan 0.000 0.434 150 F N 1.847 121.790 119.950 -0.012 0.000 2.467 150 F HA 0.056 4.583 4.527 -0.001 0.000 0.362 150 F C 1.460 177.250 175.800 -0.017 0.000 1.090 150 F CA -0.056 57.938 58.000 -0.010 0.000 1.202 150 F CB 1.517 40.523 39.000 0.010 0.000 1.113 150 F HN 0.491 nan 8.300 nan 0.000 0.541 151 V N -0.455 119.525 119.914 0.109 0.000 3.635 151 V HA 0.310 4.430 4.120 -0.001 0.000 0.266 151 V C 0.149 176.288 176.094 0.076 0.000 1.316 151 V CA 0.219 62.559 62.300 0.067 0.000 1.060 151 V CB -0.250 31.575 31.823 0.004 0.000 0.820 151 V HN 0.711 nan 8.190 nan 0.000 0.447 152 Q N 0.431 120.296 119.800 0.109 0.000 2.421 152 Q HA 0.622 4.962 4.340 -0.001 0.000 0.280 152 Q C -1.842 174.252 176.000 0.157 0.000 1.085 152 Q CA -0.519 55.341 55.803 0.096 0.000 0.807 152 Q CB 2.815 31.584 28.738 0.051 0.000 1.405 152 Q HN 0.347 nan 8.270 nan 0.000 0.419 153 D N 0.163 120.615 120.400 0.088 0.000 2.891 153 D HA 0.101 4.741 4.640 -0.001 0.000 0.224 153 D C 0.457 176.765 176.300 0.013 0.000 1.321 153 D CA -0.265 53.771 54.000 0.060 0.000 0.929 153 D CB 1.876 42.667 40.800 -0.015 0.000 1.551 153 D HN 0.603 nan 8.370 nan 0.000 0.574 154 T N 1.203 115.761 114.554 0.008 0.000 2.881 154 T HA -0.174 4.175 4.350 -0.001 0.000 0.270 154 T C 1.880 176.556 174.700 -0.041 0.000 1.068 154 T CA 0.475 62.565 62.100 -0.017 0.000 1.131 154 T CB -0.020 68.832 68.868 -0.026 0.000 0.871 154 T HN 0.285 nan 8.240 nan 0.000 0.479 155 L N 0.683 121.872 121.223 -0.058 0.000 2.275 155 L HA 0.177 4.516 4.340 -0.001 0.000 0.215 155 L C 2.018 178.855 176.870 -0.055 0.000 1.119 155 L CA 1.520 56.311 54.840 -0.082 0.000 0.790 155 L CB -0.465 41.522 42.059 -0.120 0.000 0.919 155 L HN 0.215 nan 8.230 nan 0.000 0.443 156 K N -1.230 119.149 120.400 -0.035 0.000 2.397 156 K HA 0.337 4.656 4.320 -0.001 0.000 0.202 156 K C 0.979 177.571 176.600 -0.014 0.000 1.022 156 K CA 0.535 56.810 56.287 -0.020 0.000 1.141 156 K CB 0.251 32.745 32.500 -0.011 0.000 0.857 156 K HN 0.330 nan 8.250 nan 0.000 0.514 157 G N 1.803 110.592 108.800 -0.018 0.000 2.157 157 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.248 157 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.248 157 G C -0.279 174.616 174.900 -0.008 0.000 0.979 157 G CA -0.136 44.955 45.100 -0.014 0.000 0.650 157 G HN 0.289 nan 8.290 nan 0.000 0.529 158 D N -0.353 120.045 120.400 -0.003 0.000 2.360 158 D HA 0.436 5.076 4.640 -0.001 0.000 0.242 158 D C 1.603 177.902 176.300 -0.001 0.000 1.184 158 D CA 0.526 54.527 54.000 0.002 0.000 0.930 158 D CB 0.704 41.512 40.800 0.014 0.000 1.161 158 D HN 0.206 nan 8.370 nan 0.000 0.447 159 G N -0.583 108.216 108.800 -0.001 0.000 2.623 159 G HA2 0.183 4.143 3.960 -0.001 0.000 0.214 159 G HA3 0.183 4.143 3.960 -0.001 0.000 0.214 159 G C 0.478 175.374 174.900 -0.005 0.000 1.138 159 G CA 0.646 45.743 45.100 -0.005 0.000 0.794 159 G HN 0.387 nan 8.290 nan 0.000 0.535 160 V N -4.019 115.895 119.914 0.000 0.000 3.181 160 V HA 0.755 4.875 4.120 -0.001 0.000 0.308 160 V C -0.712 175.396 176.094 0.024 0.000 1.214 160 V CA -0.946 61.355 62.300 0.002 0.000 1.053 160 V CB 1.520 33.338 31.823 -0.008 0.000 1.069 160 V HN -0.153 nan 8.190 nan 0.000 0.441 161 T N 2.100 116.676 114.554 0.038 0.000 2.795 161 T HA 0.569 4.918 4.350 -0.001 0.000 0.282 161 T C -0.626 174.108 174.700 0.056 0.000 0.980 161 T CA -0.054 62.106 62.100 0.100 0.000 1.012 161 T CB 0.870 69.831 68.868 0.154 0.000 0.936 161 T HN 0.935 nan 8.240 nan 0.000 0.457 162 E N 3.433 123.671 120.200 0.064 0.000 2.218 162 E HA 0.453 4.802 4.350 -0.001 0.000 0.263 162 E C -1.170 175.346 176.600 -0.139 0.000 0.879 162 E CA -0.595 55.777 56.400 -0.047 0.000 0.762 162 E CB 1.014 30.691 29.700 -0.038 0.000 1.166 162 E HN 0.542 nan 8.360 nan 0.000 0.415 163 I N 4.043 124.445 120.570 -0.279 0.000 2.330 163 I HA 0.353 4.522 4.170 -0.001 0.000 0.289 163 I C -0.070 175.845 176.117 -0.336 0.000 1.001 163 I CA -0.780 60.266 61.300 -0.424 0.000 1.193 163 I CB 1.313 39.001 38.000 -0.519 0.000 1.345 163 I HN 0.330 nan 8.210 nan 0.000 0.461 164 R N 7.050 127.376 120.500 -0.290 0.000 2.297 164 R HA 0.584 4.924 4.340 -0.001 0.000 0.308 164 R C -1.072 175.024 176.300 -0.340 0.000 1.029 164 R CA 0.063 55.987 56.100 -0.294 0.000 0.929 164 R CB 0.789 30.982 30.300 -0.178 0.000 1.046 164 R HN 0.570 nan 8.270 nan 0.000 0.461 165 M N 3.902 123.187 119.600 -0.525 0.000 2.321 165 M HA 0.433 4.913 4.480 -0.001 0.000 0.315 165 M C -0.585 175.597 176.300 -0.197 0.000 1.052 165 M CA -0.671 54.364 55.300 -0.441 0.000 0.936 165 M CB 2.221 34.394 32.600 -0.711 0.000 1.639 165 M HN 0.467 nan 8.290 nan 0.000 0.433 166 R N 2.931 123.422 120.500 -0.014 0.000 2.480 166 R HA 0.434 4.773 4.340 -0.001 0.000 0.306 166 R C -1.716 174.577 176.300 -0.011 0.000 0.958 166 R CA -0.508 55.617 56.100 0.041 0.000 0.861 166 R CB 1.441 31.731 30.300 -0.017 0.000 1.171 166 R HN 0.657 nan 8.270 nan 0.000 0.445 167 F N 6.184 125.893 119.950 -0.402 0.000 2.467 167 F HA 0.239 4.765 4.527 -0.001 0.000 0.362 167 F C 0.378 176.017 175.800 -0.268 0.000 1.090 167 F CA -0.074 57.575 58.000 -0.585 0.000 1.202 167 F CB 0.652 38.882 39.000 -1.284 0.000 1.113 167 F HN 0.570 nan 8.300 nan 0.000 0.541 168 I N 4.542 124.599 120.570 -0.855 0.000 2.681 168 I HA 0.132 4.302 4.170 -0.001 0.000 0.247 168 I C 0.130 175.824 176.117 -0.705 0.000 1.091 168 I CA 0.078 61.042 61.300 -0.559 0.000 1.442 168 I CB -0.035 37.755 38.000 -0.349 0.000 1.219 168 I HN 0.560 nan 8.210 nan 0.000 0.451 169 R N 0.472 120.349 120.500 -1.040 0.000 2.690 169 R HA 0.503 4.842 4.340 -0.001 0.000 0.269 169 R C -0.899 175.143 176.300 -0.430 0.000 1.037 169 R CA -0.928 54.837 56.100 -0.560 0.000 0.877 169 R CB 1.394 31.559 30.300 -0.225 0.000 1.255 169 R HN -0.163 nan 8.270 nan 0.000 0.467 170 R N 1.658 122.179 120.500 0.036 0.000 2.491 170 R HA 0.369 4.708 4.340 -0.001 0.000 0.283 170 R C -0.357 175.936 176.300 -0.011 0.000 1.072 170 R CA -0.031 56.124 56.100 0.092 0.000 1.048 170 R CB 0.507 30.881 30.300 0.124 0.000 0.983 170 R HN 0.600 nan 8.270 nan 0.000 0.450 171 I N 0.000 120.564 120.570 -0.011 0.000 2.984 171 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 171 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 171 I CB 0.000 38.006 38.000 0.010 0.000 1.214 171 I HN 0.000 nan 8.210 nan 0.000 0.494