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 2qx0_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIRVYIALGS NLAMPLQQVS AAREALAHLP RSRLVAXSPL YRTKPLGPQD DATA SEQUENCE QPDFLNAVVA LDTSLPPEQL LDHTQAIERN QGRVRKEQRW GPRTLDLDIM DATA SEQUENCE LYGDQVIKTD RLTIPHYGLK AREFMLYPLA DIAPDLIFPD GESLSECLKR DATA SEQUENCE VDKNGLVLW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.240 176.300 -0.100 0.000 1.140 1 M CA 0.000 55.260 55.300 -0.067 0.000 0.988 1 M CB 0.000 32.555 32.600 -0.075 0.000 1.302 2 I N 1.479 121.956 120.570 -0.155 0.000 2.353 2 I HA 0.428 4.594 4.170 -0.007 0.000 0.293 2 I C 0.015 175.953 176.117 -0.299 0.000 0.992 2 I CA -0.639 60.510 61.300 -0.252 0.000 1.268 2 I CB 1.446 39.182 38.000 -0.440 0.000 1.387 2 I HN 0.500 nan 8.210 nan 0.000 0.478 3 R N 5.719 126.066 120.500 -0.256 0.000 2.316 3 R HA 0.433 4.769 4.340 -0.007 0.000 0.314 3 R C -1.452 174.635 176.300 -0.355 0.000 1.069 3 R CA -0.034 55.895 56.100 -0.284 0.000 0.959 3 R CB 0.394 30.580 30.300 -0.190 0.000 0.987 3 R HN 0.425 nan 8.270 nan 0.000 0.446 4 V N 6.068 125.728 119.914 -0.424 0.000 2.769 4 V HA 0.449 4.565 4.120 -0.007 0.000 0.312 4 V C -1.124 174.694 176.094 -0.459 0.000 1.061 4 V CA -0.738 61.373 62.300 -0.314 0.000 0.931 4 V CB 1.819 33.532 31.823 -0.184 0.000 1.010 4 V HN 0.643 nan 8.190 nan 0.000 0.433 5 Y N 3.795 124.111 120.300 0.027 0.000 2.331 5 Y HA 0.619 5.165 4.550 -0.008 0.000 0.334 5 Y C -0.115 175.819 175.900 0.056 0.000 0.960 5 Y CA -0.819 57.304 58.100 0.038 0.000 1.130 5 Y CB 1.615 40.102 38.460 0.046 0.000 1.164 5 Y HN 0.314 nan 8.280 nan 0.000 0.458 6 I N 3.049 123.715 120.570 0.160 0.000 2.441 6 I HA 0.568 4.734 4.170 -0.007 0.000 0.295 6 I C -0.021 176.163 176.117 0.112 0.000 0.994 6 I CA -1.002 60.370 61.300 0.120 0.000 1.144 6 I CB 1.529 39.577 38.000 0.080 0.000 1.314 6 I HN 0.657 nan 8.210 nan 0.000 0.445 7 A N 7.176 130.047 122.820 0.085 0.000 2.290 7 A HA 0.747 5.063 4.320 -0.007 0.000 0.310 7 A C -0.734 176.886 177.584 0.061 0.000 1.202 7 A CA -0.377 51.703 52.037 0.071 0.000 0.837 7 A CB 0.532 19.547 19.000 0.026 0.000 1.139 7 A HN 0.534 nan 8.150 nan 0.000 0.509 8 L N 2.009 123.273 121.223 0.067 0.000 2.329 8 L HA 0.782 5.118 4.340 -0.007 0.000 0.279 8 L C 0.633 177.536 176.870 0.056 0.000 1.014 8 L CA 0.216 55.085 54.840 0.049 0.000 0.814 8 L CB 2.020 44.098 42.059 0.032 0.000 1.257 8 L HN 0.842 nan 8.230 nan 0.000 0.424 9 G N 0.254 109.092 108.800 0.063 0.000 2.706 9 G HA2 0.631 4.587 3.960 -0.007 0.000 0.297 9 G HA3 0.631 4.587 3.960 -0.007 0.000 0.297 9 G C -1.720 173.273 174.900 0.154 0.000 1.403 9 G CA -0.489 44.694 45.100 0.137 0.000 0.954 9 G HN 0.499 nan 8.290 nan 0.000 0.500 10 S N 0.181 115.959 115.700 0.130 0.000 2.563 10 S HA 0.425 4.891 4.470 -0.007 0.000 0.279 10 S C -0.726 173.607 174.600 -0.445 0.000 1.155 10 S CA -0.694 57.434 58.200 -0.120 0.000 0.928 10 S CB 1.123 64.242 63.200 -0.135 0.000 1.107 10 S HN 1.053 nan 8.310 nan 0.000 0.462 11 N N 5.421 123.660 118.700 -0.768 0.000 2.480 11 N HA 0.217 4.953 4.740 -0.007 0.000 0.281 11 N C -0.290 174.986 175.510 -0.390 0.000 1.381 11 N CA -0.367 52.174 53.050 -0.848 0.000 0.903 11 N CB -0.156 37.296 38.487 -1.725 0.000 1.274 11 N HN 0.529 nan 8.380 nan 0.000 0.505 12 L N 0.260 121.335 121.223 -0.247 0.000 2.472 12 L HA 0.310 4.646 4.340 -0.007 0.000 0.260 12 L C 1.857 178.688 176.870 -0.065 0.000 1.209 12 L CA -0.232 54.530 54.840 -0.131 0.000 0.817 12 L CB 0.427 42.426 42.059 -0.100 0.000 1.106 12 L HN 0.143 nan 8.230 nan 0.000 0.479 13 A N 2.307 125.111 122.820 -0.027 0.000 1.940 13 A HA -0.083 4.233 4.320 -0.007 0.000 0.219 13 A C 1.146 178.768 177.584 0.064 0.000 1.176 13 A CA 1.546 53.594 52.037 0.018 0.000 0.631 13 A CB -0.253 18.753 19.000 0.009 0.000 0.814 13 A HN 0.690 nan 8.150 nan 0.000 0.446 14 M N 0.066 119.686 119.600 0.033 0.000 2.066 14 M HA 0.216 4.692 4.480 -0.007 0.000 0.264 14 M C -2.122 174.166 176.300 -0.020 0.000 0.886 14 M CA -1.303 54.027 55.300 0.049 0.000 0.810 14 M CB 2.049 34.669 32.600 0.034 0.000 1.451 14 M HN 0.105 nan 8.290 nan 0.000 0.373 15 P HA -0.065 nan 4.420 nan 0.000 0.236 15 P C 1.375 178.528 177.300 -0.246 0.000 1.177 15 P CA 0.361 63.345 63.100 -0.193 0.000 0.773 15 P CB 0.576 32.097 31.700 -0.297 0.000 0.878 16 L N 0.804 121.886 121.223 -0.235 0.000 1.990 16 L HA -0.190 4.146 4.340 -0.007 0.000 0.213 16 L C 2.570 179.357 176.870 -0.139 0.000 1.072 16 L CA 2.082 56.787 54.840 -0.226 0.000 0.755 16 L CB -1.571 40.425 42.059 -0.106 0.000 0.889 16 L HN 0.117 nan 8.230 nan 0.000 0.432 17 Q N -0.637 119.110 119.800 -0.088 0.000 2.124 17 Q HA -0.224 4.112 4.340 -0.007 0.000 0.202 17 Q C 1.979 177.937 176.000 -0.070 0.000 0.977 17 Q CA 1.385 57.150 55.803 -0.064 0.000 0.850 17 Q CB 0.088 28.800 28.738 -0.043 0.000 0.901 17 Q HN 0.565 nan 8.270 nan 0.000 0.429 18 Q N -0.237 119.512 119.800 -0.083 0.000 2.020 18 Q HA -0.091 4.245 4.340 -0.007 0.000 0.202 18 Q C 2.337 178.293 176.000 -0.073 0.000 0.982 18 Q CA 1.391 57.150 55.803 -0.074 0.000 0.838 18 Q CB -0.752 27.936 28.738 -0.082 0.000 0.899 18 Q HN 0.257 nan 8.270 nan 0.000 0.423 19 V N 1.804 121.657 119.914 -0.102 0.000 2.407 19 V HA -0.244 3.872 4.120 -0.007 0.000 0.248 19 V C 2.569 178.622 176.094 -0.068 0.000 1.055 19 V CA 1.946 64.192 62.300 -0.091 0.000 1.049 19 V CB -0.916 30.823 31.823 -0.141 0.000 0.662 19 V HN 0.453 nan 8.190 nan 0.000 0.455 20 S N 1.150 116.806 115.700 -0.074 0.000 2.368 20 S HA -0.122 4.344 4.470 -0.007 0.000 0.224 20 S C 2.148 176.724 174.600 -0.040 0.000 1.029 20 S CA 1.226 59.395 58.200 -0.052 0.000 0.988 20 S CB -0.602 62.568 63.200 -0.050 0.000 0.838 20 S HN 0.557 nan 8.310 nan 0.000 0.462 21 A N 2.245 125.038 122.820 -0.045 0.000 1.933 21 A HA 0.274 4.590 4.320 -0.007 0.000 0.218 21 A C 2.527 180.090 177.584 -0.035 0.000 1.175 21 A CA 1.803 53.814 52.037 -0.044 0.000 0.628 21 A CB -1.469 17.505 19.000 -0.043 0.000 0.814 21 A HN 0.844 nan 8.150 nan 0.000 0.444 22 A N -0.171 122.633 122.820 -0.027 0.000 1.877 22 A HA -0.164 4.152 4.320 -0.007 0.000 0.216 22 A C 2.228 179.812 177.584 0.001 0.000 1.186 22 A CA 1.542 53.572 52.037 -0.011 0.000 0.620 22 A CB -0.488 18.507 19.000 -0.008 0.000 0.822 22 A HN 0.536 nan 8.150 nan 0.000 0.443 23 R N -0.884 119.615 120.500 -0.002 0.000 2.105 23 R HA -0.159 4.177 4.340 -0.007 0.000 0.239 23 R C 2.191 178.509 176.300 0.031 0.000 1.135 23 R CA 1.565 57.674 56.100 0.014 0.000 0.967 23 R CB -0.197 30.107 30.300 0.007 0.000 0.861 23 R HN 0.574 nan 8.270 nan 0.000 0.442 24 E N 0.474 120.679 120.200 0.008 0.000 2.047 24 E HA -0.083 4.263 4.350 -0.007 0.000 0.191 24 E C 1.868 178.465 176.600 -0.005 0.000 0.987 24 E CA 1.474 57.872 56.400 -0.003 0.000 0.799 24 E CB -0.187 29.463 29.700 -0.084 0.000 0.752 24 E HN 0.315 nan 8.360 nan 0.000 0.449 25 A N 0.405 123.207 122.820 -0.029 0.000 1.940 25 A HA -0.176 4.140 4.320 -0.007 0.000 0.219 25 A C 2.261 179.877 177.584 0.054 0.000 1.176 25 A CA 1.387 53.418 52.037 -0.010 0.000 0.631 25 A CB -0.729 18.269 19.000 -0.003 0.000 0.814 25 A HN 0.298 nan 8.150 nan 0.000 0.446 26 L N -1.028 120.228 121.223 0.055 0.000 2.056 26 L HA -0.156 4.180 4.340 -0.007 0.000 0.207 26 L C 3.049 179.956 176.870 0.061 0.000 1.078 26 L CA 0.994 55.863 54.840 0.049 0.000 0.749 26 L CB -0.560 41.519 42.059 0.034 0.000 0.901 26 L HN 0.431 nan 8.230 nan 0.000 0.433 27 A N -0.789 122.101 122.820 0.117 0.000 2.070 27 A HA -0.206 4.110 4.320 -0.007 0.000 0.220 27 A C 1.293 178.886 177.584 0.015 0.000 1.159 27 A CA 1.397 53.483 52.037 0.082 0.000 0.656 27 A CB -0.720 18.354 19.000 0.122 0.000 0.800 27 A HN 0.507 nan 8.150 nan 0.000 0.453 28 H N -1.127 117.921 119.070 -0.036 0.000 2.487 28 H HA 0.446 4.998 4.556 -0.007 0.000 0.290 28 H C -0.187 175.103 175.328 -0.064 0.000 1.081 28 H CA -0.500 55.523 56.048 -0.040 0.000 1.116 28 H CB -0.257 29.490 29.762 -0.025 0.000 1.560 28 H HN 0.300 nan 8.280 nan 0.000 0.548 29 L N 1.839 123.058 121.223 -0.006 0.000 2.397 29 L HA 0.222 4.558 4.340 -0.007 0.000 0.271 29 L C -1.840 174.937 176.870 -0.154 0.000 1.148 29 L CA -1.957 52.807 54.840 -0.127 0.000 0.825 29 L CB 0.738 42.707 42.059 -0.151 0.000 1.117 29 L HN 0.033 nan 8.230 nan 0.000 0.456 30 P HA -0.022 nan 4.420 nan 0.000 0.265 30 P C -0.560 176.674 177.300 -0.109 0.000 1.187 30 P CA -0.132 62.885 63.100 -0.139 0.000 0.766 30 P CB 0.330 31.949 31.700 -0.135 0.000 0.820 31 R N -0.366 120.094 120.500 -0.066 0.000 3.387 31 R HA -0.137 4.199 4.340 -0.007 0.000 0.254 31 R C -0.471 175.793 176.300 -0.060 0.000 1.006 31 R CA 0.771 56.841 56.100 -0.050 0.000 0.677 31 R CB -2.807 27.477 30.300 -0.027 0.000 1.063 31 R HN 0.479 nan 8.270 nan 0.000 0.453 32 S N -0.622 115.032 115.700 -0.075 0.000 2.588 32 S HA 0.732 5.198 4.470 -0.007 0.000 0.275 32 S C -0.438 174.111 174.600 -0.085 0.000 1.130 32 S CA -0.959 57.193 58.200 -0.079 0.000 0.855 32 S CB 3.265 66.415 63.200 -0.082 0.000 1.116 32 S HN 0.358 nan 8.310 nan 0.000 0.472 33 R N 1.502 121.951 120.500 -0.086 0.000 2.538 33 R HA 0.455 4.791 4.340 -0.007 0.000 0.292 33 R C -1.338 174.912 176.300 -0.083 0.000 1.008 33 R CA -0.614 55.434 56.100 -0.087 0.000 0.896 33 R CB 1.030 31.282 30.300 -0.080 0.000 1.187 33 R HN 0.741 nan 8.270 nan 0.000 0.440 34 L N 5.140 126.319 121.223 -0.073 0.000 2.453 34 L HA 0.097 4.433 4.340 -0.007 0.000 0.272 34 L C -0.109 176.727 176.870 -0.057 0.000 1.182 34 L CA 0.080 54.886 54.840 -0.056 0.000 0.858 34 L CB 1.155 43.194 42.059 -0.033 0.000 1.120 34 L HN 0.650 nan 8.230 nan 0.000 0.474 35 V N 4.731 124.609 119.914 -0.060 0.000 3.151 35 V HA 0.459 4.575 4.120 -0.007 0.000 0.241 35 V C 0.578 176.659 176.094 -0.022 0.000 1.173 35 V CA 0.806 63.076 62.300 -0.051 0.000 1.154 35 V CB 0.541 32.318 31.823 -0.078 0.000 0.898 35 V HN 0.924 nan 8.190 nan 0.000 0.473 39 P HA 0.517 nan 4.420 nan 0.000 0.275 39 P C -0.980 176.197 177.300 -0.205 0.000 1.266 39 P CA -0.697 62.320 63.100 -0.138 0.000 0.793 39 P CB 0.237 31.775 31.700 -0.270 0.000 1.074 40 L N 0.895 121.974 121.223 -0.241 0.000 2.307 40 L HA 0.387 4.723 4.340 -0.007 0.000 0.282 40 L C -0.602 176.140 176.870 -0.213 0.000 1.051 40 L CA -0.465 54.289 54.840 -0.144 0.000 0.804 40 L CB 0.339 42.338 42.059 -0.099 0.000 1.197 40 L HN 0.344 nan 8.230 nan 0.000 0.431 41 Y N 1.681 122.085 120.300 0.174 0.000 2.446 41 Y HA 0.456 5.003 4.550 -0.006 0.000 0.345 41 Y C -0.011 176.095 175.900 0.343 0.000 0.984 41 Y CA -0.791 57.449 58.100 0.234 0.000 1.058 41 Y CB 1.862 40.424 38.460 0.171 0.000 1.220 41 Y HN 0.451 nan 8.280 nan 0.000 0.455 42 R N 2.140 122.972 120.500 0.553 0.000 2.229 42 R HA 0.560 4.896 4.340 -0.007 0.000 0.328 42 R C -0.872 175.619 176.300 0.319 0.000 1.009 42 R CA -0.177 56.233 56.100 0.517 0.000 0.864 42 R CB 0.531 30.972 30.300 0.235 0.000 1.085 42 R HN 0.879 nan 8.270 nan 0.000 0.453 43 T N 0.844 115.575 114.554 0.296 0.000 2.901 43 T HA 0.442 4.788 4.350 -0.007 0.000 0.293 43 T C -0.860 173.943 174.700 0.173 0.000 1.084 43 T CA -1.229 60.988 62.100 0.195 0.000 1.008 43 T CB 1.669 70.639 68.868 0.171 0.000 1.170 43 T HN 0.291 nan 8.240 nan 0.000 0.509 44 K N 2.678 123.154 120.400 0.126 0.000 2.258 44 K HA 0.397 4.713 4.320 -0.007 0.000 0.284 44 K C -2.348 174.312 176.600 0.101 0.000 1.051 44 K CA -2.456 53.901 56.287 0.117 0.000 0.923 44 K CB 0.511 33.064 32.500 0.088 0.000 1.046 44 K HN 0.547 nan 8.250 nan 0.000 0.474 45 P HA 0.130 nan 4.420 nan 0.000 0.271 45 P C -0.172 177.175 177.300 0.078 0.000 1.216 45 P CA -0.234 62.957 63.100 0.153 0.000 0.771 45 P CB 0.675 32.592 31.700 0.362 0.000 0.864 46 L N 2.137 123.367 121.223 0.011 0.000 2.436 46 L HA 0.571 4.907 4.340 -0.007 0.000 0.265 46 L C 1.214 178.138 176.870 0.092 0.000 1.168 46 L CA 0.485 55.367 54.840 0.069 0.000 0.815 46 L CB -0.133 41.977 42.059 0.084 0.000 1.109 46 L HN 0.791 nan 8.230 nan 0.000 0.462 47 G N 1.721 110.578 108.800 0.095 0.000 2.650 47 G HA2 -0.099 3.857 3.960 -0.007 0.000 0.686 47 G HA3 -0.099 3.857 3.960 -0.007 0.000 0.686 47 G C -1.840 173.112 174.900 0.087 0.000 1.205 47 G CA -0.381 44.778 45.100 0.099 0.000 0.781 47 G HN 0.553 nan 8.290 nan 0.000 0.648 48 P HA -0.021 nan 4.420 nan 0.000 0.223 48 P C 0.802 178.140 177.300 0.063 0.000 1.151 48 P CA 0.836 63.973 63.100 0.061 0.000 0.787 48 P CB 0.285 32.015 31.700 0.050 0.000 0.788 49 Q N 2.060 121.908 119.800 0.079 0.000 2.364 49 Q HA 0.063 4.399 4.340 -0.007 0.000 0.267 49 Q C 0.029 176.076 176.000 0.078 0.000 0.999 49 Q CA 0.059 55.910 55.803 0.079 0.000 0.886 49 Q CB 0.198 29.000 28.738 0.106 0.000 1.243 49 Q HN 0.220 nan 8.270 nan 0.000 0.415 50 D N 3.465 123.903 120.400 0.063 0.000 2.280 50 D HA 0.156 4.792 4.640 -0.007 0.000 0.243 50 D C -0.589 175.745 176.300 0.057 0.000 1.129 50 D CA -0.438 53.596 54.000 0.057 0.000 0.848 50 D CB 0.922 41.746 40.800 0.041 0.000 1.107 50 D HN 0.655 nan 8.370 nan 0.000 0.471 51 Q N 0.952 120.789 119.800 0.062 0.000 2.693 51 Q HA 0.605 4.941 4.340 -0.007 0.000 0.306 51 Q C -3.042 172.973 176.000 0.026 0.000 0.969 51 Q CA -1.953 53.876 55.803 0.044 0.000 0.757 51 Q CB 0.490 29.262 28.738 0.057 0.000 1.494 51 Q HN 0.075 nan 8.270 nan 0.000 0.459 52 P HA 0.089 nan 4.420 nan 0.000 0.269 52 P C -0.927 176.361 177.300 -0.020 0.000 1.215 52 P CA -0.008 63.077 63.100 -0.026 0.000 0.780 52 P CB 0.317 31.979 31.700 -0.062 0.000 0.898 53 D N 0.542 120.969 120.400 0.045 0.000 2.362 53 D HA 0.109 4.746 4.640 -0.007 0.000 0.238 53 D C -0.054 176.314 176.300 0.114 0.000 1.212 53 D CA 0.527 54.605 54.000 0.130 0.000 0.902 53 D CB 0.117 41.005 40.800 0.148 0.000 1.180 53 D HN 0.165 nan 8.370 nan 0.000 0.445 54 F N 0.205 120.212 119.950 0.095 0.000 2.399 54 F HA 0.348 4.871 4.527 -0.007 0.000 0.328 54 F C 0.431 176.305 175.800 0.123 0.000 1.084 54 F CA -0.780 57.239 58.000 0.032 0.000 1.053 54 F CB 1.055 39.971 39.000 -0.139 0.000 1.209 54 F HN 0.015 nan 8.300 nan 0.000 0.502 55 L N 3.745 125.027 121.223 0.098 0.000 2.276 55 L HA 0.482 4.818 4.340 -0.007 0.000 0.286 55 L C -1.423 175.462 176.870 0.025 0.000 1.024 55 L CA -0.300 54.452 54.840 -0.146 0.000 0.826 55 L CB 0.451 42.077 42.059 -0.721 0.000 1.211 55 L HN 0.688 nan 8.230 nan 0.000 0.422 56 N N 3.569 122.347 118.700 0.130 0.000 2.269 56 N HA 0.876 5.612 4.740 -0.007 0.000 0.304 56 N C -1.233 174.391 175.510 0.189 0.000 1.072 56 N CA -0.391 52.753 53.050 0.156 0.000 0.802 56 N CB 2.240 40.851 38.487 0.207 0.000 1.348 56 N HN 0.684 nan 8.380 nan 0.000 0.484 57 A N 0.827 123.736 122.820 0.149 0.000 2.609 57 A HA 0.783 5.099 4.320 -0.007 0.000 0.291 57 A C -1.628 176.041 177.584 0.141 0.000 1.096 57 A CA -0.509 51.618 52.037 0.150 0.000 0.684 57 A CB 1.209 20.248 19.000 0.065 0.000 1.282 57 A HN 0.373 nan 8.150 nan 0.000 0.412 58 V N 0.634 120.637 119.914 0.147 0.000 2.709 58 V HA 0.687 4.803 4.120 -0.007 0.000 0.308 58 V C -0.493 175.687 176.094 0.143 0.000 1.062 58 V CA -0.467 61.922 62.300 0.148 0.000 0.901 58 V CB 1.723 33.641 31.823 0.159 0.000 1.003 58 V HN 1.356 nan 8.190 nan 0.000 0.425 59 V N 1.329 121.325 119.914 0.136 0.000 2.680 59 V HA 1.021 5.137 4.120 -0.007 0.000 0.309 59 V C -0.018 176.121 176.094 0.076 0.000 1.052 59 V CA -0.892 61.466 62.300 0.097 0.000 0.908 59 V CB 1.680 33.532 31.823 0.049 0.000 1.001 59 V HN 1.108 nan 8.190 nan 0.000 0.431 60 A N 4.192 127.015 122.820 0.006 0.000 2.292 60 A HA 0.930 5.246 4.320 -0.007 0.000 0.319 60 A C -0.903 176.561 177.584 -0.200 0.000 1.206 60 A CA -0.569 51.325 52.037 -0.238 0.000 0.835 60 A CB 1.187 20.087 19.000 -0.166 0.000 1.164 60 A HN 1.412 nan 8.150 nan 0.000 0.505 61 L N 1.569 122.627 121.223 -0.275 0.000 2.434 61 L HA 0.630 4.966 4.340 -0.007 0.000 0.260 61 L C -1.643 175.100 176.870 -0.211 0.000 0.983 61 L CA -0.321 54.411 54.840 -0.179 0.000 0.820 61 L CB 2.412 44.399 42.059 -0.119 0.000 1.361 61 L HN 0.612 nan 8.230 nan 0.000 0.410 62 D N 1.674 121.980 120.400 -0.156 0.000 2.217 62 D HA 0.591 5.227 4.640 -0.007 0.000 0.243 62 D C -0.889 175.336 176.300 -0.124 0.000 1.054 62 D CA 0.102 54.011 54.000 -0.153 0.000 0.838 62 D CB 2.100 42.829 40.800 -0.119 0.000 1.162 62 D HN 0.569 nan 8.370 nan 0.000 0.472 63 T N -0.308 114.167 114.554 -0.132 0.000 2.883 63 T HA 0.326 4.673 4.350 -0.007 0.000 0.301 63 T C 0.262 174.929 174.700 -0.055 0.000 1.158 63 T CA -0.394 61.656 62.100 -0.082 0.000 1.007 63 T CB 1.422 70.259 68.868 -0.052 0.000 1.186 63 T HN 0.057 nan 8.240 nan 0.000 0.499 64 S N 1.501 117.192 115.700 -0.014 0.000 2.523 64 S HA 0.388 4.854 4.470 -0.007 0.000 0.217 64 S C 0.475 175.114 174.600 0.064 0.000 0.996 64 S CA -0.348 57.861 58.200 0.016 0.000 0.921 64 S CB -0.091 63.112 63.200 0.004 0.000 0.829 64 S HN 0.531 nan 8.310 nan 0.000 0.495 65 L N 4.178 125.448 121.223 0.077 0.000 2.416 65 L HA 0.253 4.589 4.340 -0.007 0.000 0.272 65 L C -2.022 174.967 176.870 0.199 0.000 1.161 65 L CA -1.618 53.292 54.840 0.116 0.000 0.845 65 L CB 0.120 42.243 42.059 0.107 0.000 1.119 65 L HN 0.033 nan 8.230 nan 0.000 0.464 66 P HA 0.168 nan 4.420 nan 0.000 0.274 66 P C -2.318 174.962 177.300 -0.033 0.000 1.246 66 P CA -1.560 61.587 63.100 0.078 0.000 0.795 66 P CB 0.288 32.002 31.700 0.024 0.000 1.006 67 P HA -0.230 nan 4.420 nan 0.000 0.217 67 P C 1.619 178.850 177.300 -0.115 0.000 1.162 67 P CA 1.850 64.719 63.100 -0.385 0.000 0.901 67 P CB -0.094 31.296 31.700 -0.517 0.000 0.793 68 E N -0.705 119.444 120.200 -0.084 0.000 2.110 68 E HA -0.237 4.109 4.350 -0.007 0.000 0.193 68 E C 2.108 178.713 176.600 0.007 0.000 0.988 68 E CA 1.026 57.407 56.400 -0.032 0.000 0.804 68 E CB -0.244 29.437 29.700 -0.032 0.000 0.745 68 E HN 0.291 nan 8.360 nan 0.000 0.458 69 Q N -0.114 119.707 119.800 0.035 0.000 2.119 69 Q HA -0.146 4.190 4.340 -0.007 0.000 0.201 69 Q C 2.287 178.390 176.000 0.172 0.000 0.972 69 Q CA 0.918 56.777 55.803 0.092 0.000 0.847 69 Q CB -0.046 28.765 28.738 0.121 0.000 0.903 69 Q HN 0.274 nan 8.270 nan 0.000 0.433 70 L N 0.657 121.970 121.223 0.149 0.000 2.046 70 L HA -0.168 4.168 4.340 -0.007 0.000 0.208 70 L C 2.041 178.999 176.870 0.147 0.000 1.077 70 L CA 1.449 56.394 54.840 0.176 0.000 0.747 70 L CB -0.653 41.519 42.059 0.188 0.000 0.896 70 L HN 0.209 nan 8.230 nan 0.000 0.432 71 L N -0.408 120.866 121.223 0.086 0.000 2.046 71 L HA -0.192 4.144 4.340 -0.007 0.000 0.208 71 L C 2.032 178.927 176.870 0.042 0.000 1.077 71 L CA 1.881 56.758 54.840 0.060 0.000 0.747 71 L CB -0.959 41.117 42.059 0.029 0.000 0.896 71 L HN 0.292 nan 8.230 nan 0.000 0.432 72 D N -1.363 119.042 120.400 0.009 0.000 2.149 72 D HA -0.198 4.438 4.640 -0.007 0.000 0.198 72 D C 2.111 178.355 176.300 -0.094 0.000 0.990 72 D CA 1.278 55.240 54.000 -0.063 0.000 0.839 72 D CB -0.173 40.554 40.800 -0.123 0.000 0.948 72 D HN 0.481 nan 8.370 nan 0.000 0.460 73 H N -0.106 118.978 119.070 0.024 0.000 2.333 73 H HA -0.046 4.506 4.556 -0.006 0.000 0.302 73 H C 2.321 177.665 175.328 0.026 0.000 1.075 73 H CA 1.966 58.029 56.048 0.025 0.000 1.348 73 H CB -0.279 29.502 29.762 0.032 0.000 1.393 73 H HN 0.278 nan 8.280 nan 0.000 0.509 74 T N -0.647 113.997 114.554 0.151 0.000 2.821 74 T HA -0.135 4.211 4.350 -0.007 0.000 0.267 74 T C 1.893 176.631 174.700 0.063 0.000 1.046 74 T CA 1.064 63.223 62.100 0.099 0.000 1.139 74 T CB -0.222 68.700 68.868 0.090 0.000 0.871 74 T HN 0.342 nan 8.240 nan 0.000 0.454 75 Q N 1.037 120.864 119.800 0.045 0.000 2.167 75 Q HA 0.092 4.428 4.340 -0.007 0.000 0.202 75 Q C 2.824 178.830 176.000 0.011 0.000 0.970 75 Q CA 1.271 57.087 55.803 0.022 0.000 0.855 75 Q CB -0.461 28.282 28.738 0.010 0.000 0.911 75 Q HN 0.737 nan 8.270 nan 0.000 0.438 76 A N 1.141 123.965 122.820 0.007 0.000 1.902 76 A HA -0.182 4.134 4.320 -0.007 0.000 0.217 76 A C 2.039 179.634 177.584 0.018 0.000 1.181 76 A CA 1.157 53.194 52.037 -0.000 0.000 0.623 76 A CB -0.599 18.392 19.000 -0.015 0.000 0.818 76 A HN 0.290 nan 8.150 nan 0.000 0.443 77 I N -0.462 120.130 120.570 0.037 0.000 2.179 77 I HA -0.266 3.900 4.170 -0.007 0.000 0.242 77 I C 2.519 178.644 176.117 0.014 0.000 1.088 77 I CA 1.663 62.980 61.300 0.030 0.000 1.357 77 I CB -0.551 37.473 38.000 0.041 0.000 1.051 77 I HN 0.429 nan 8.210 nan 0.000 0.409 78 E N 0.589 120.799 120.200 0.016 0.000 2.058 78 E HA -0.292 4.054 4.350 -0.007 0.000 0.194 78 E C 2.286 178.885 176.600 -0.002 0.000 0.997 78 E CA 1.276 57.680 56.400 0.007 0.000 0.801 78 E CB -0.247 29.460 29.700 0.012 0.000 0.746 78 E HN 0.354 nan 8.360 nan 0.000 0.450 79 R N 0.871 121.370 120.500 -0.002 0.000 2.091 79 R HA -0.166 4.170 4.340 -0.007 0.000 0.238 79 R C 1.972 178.267 176.300 -0.009 0.000 1.136 79 R CA 1.700 57.795 56.100 -0.008 0.000 0.959 79 R CB -0.040 30.255 30.300 -0.009 0.000 0.856 79 R HN 0.137 nan 8.270 nan 0.000 0.437 80 N N 0.698 119.395 118.700 -0.006 0.000 2.084 80 N HA -0.185 4.551 4.740 -0.007 0.000 0.190 80 N C 1.756 177.259 175.510 -0.012 0.000 1.030 80 N CA 1.491 54.537 53.050 -0.007 0.000 0.849 80 N CB -0.358 38.127 38.487 -0.004 0.000 1.012 80 N HN 0.436 nan 8.380 nan 0.000 0.423 81 Q N -0.151 119.641 119.800 -0.013 0.000 2.167 81 Q HA -0.009 4.327 4.340 -0.007 0.000 0.202 81 Q C 2.111 178.099 176.000 -0.020 0.000 0.970 81 Q CA 1.279 57.071 55.803 -0.018 0.000 0.855 81 Q CB -0.222 28.504 28.738 -0.020 0.000 0.911 81 Q HN 0.430 nan 8.270 nan 0.000 0.438 82 G N 0.987 109.775 108.800 -0.019 0.000 2.394 82 G HA2 -0.196 3.760 3.960 -0.007 0.000 0.215 82 G HA3 -0.196 3.760 3.960 -0.007 0.000 0.215 82 G C 1.487 176.375 174.900 -0.020 0.000 1.165 82 G CA 0.039 45.126 45.100 -0.023 0.000 0.784 82 G HN 0.084 nan 8.290 nan 0.000 0.535 83 R N 0.401 120.891 120.500 -0.016 0.000 2.096 83 R HA -0.077 4.259 4.340 -0.007 0.000 0.240 83 R C 2.667 178.960 176.300 -0.012 0.000 1.139 83 R CA 1.128 57.221 56.100 -0.013 0.000 0.952 83 R CB -1.345 28.949 30.300 -0.011 0.000 0.854 83 R HN 0.330 nan 8.270 nan 0.000 0.436 84 V N 1.359 121.265 119.914 -0.013 0.000 2.453 84 V HA -0.243 3.873 4.120 -0.007 0.000 0.252 84 V C 1.913 177.999 176.094 -0.013 0.000 1.068 84 V CA 1.879 64.171 62.300 -0.013 0.000 1.070 84 V CB -0.474 31.340 31.823 -0.015 0.000 0.664 84 V HN 0.353 nan 8.190 nan 0.000 0.461 85 R N -0.045 120.446 120.500 -0.016 0.000 2.427 85 R HA 0.142 4.478 4.340 -0.007 0.000 0.262 85 R C 0.181 176.474 176.300 -0.013 0.000 0.943 85 R CA -0.287 55.803 56.100 -0.015 0.000 1.081 85 R CB 0.237 30.524 30.300 -0.021 0.000 1.166 85 R HN 0.348 nan 8.270 nan 0.000 0.534 86 K N 1.090 121.484 120.400 -0.011 0.000 3.078 86 K HA -0.240 4.076 4.320 -0.007 0.000 0.261 86 K C -0.336 176.259 176.600 -0.010 0.000 0.947 86 K CA 0.800 57.083 56.287 -0.008 0.000 0.702 86 K CB -2.037 30.462 32.500 -0.002 0.000 1.318 86 K HN 0.575 nan 8.250 nan 0.000 0.473 87 E N 1.400 121.590 120.200 -0.018 0.000 2.652 87 E HA -0.116 4.230 4.350 -0.007 0.000 0.255 87 E C -0.469 176.114 176.600 -0.028 0.000 0.952 87 E CA 0.498 56.883 56.400 -0.026 0.000 0.947 87 E CB 0.457 30.135 29.700 -0.036 0.000 0.912 87 E HN 0.216 nan 8.360 nan 0.000 0.489 88 Q N 3.560 123.348 119.800 -0.021 0.000 2.261 88 Q HA 0.113 4.449 4.340 -0.007 0.000 0.252 88 Q C 0.934 176.887 176.000 -0.078 0.000 0.915 88 Q CA -0.368 55.428 55.803 -0.012 0.000 0.915 88 Q CB 1.449 30.208 28.738 0.035 0.000 1.204 88 Q HN 0.587 nan 8.270 nan 0.000 0.421 89 R N 2.292 122.697 120.500 -0.159 0.000 2.081 89 R HA -0.123 4.213 4.340 -0.007 0.000 0.235 89 R C -0.290 175.652 176.300 -0.597 0.000 1.131 89 R CA 1.297 57.133 56.100 -0.439 0.000 0.960 89 R CB 0.235 30.157 30.300 -0.630 0.000 0.856 89 R HN 0.608 nan 8.270 nan 0.000 0.436 90 W N 0.850 122.164 121.300 0.023 0.000 1.978 90 W HA 0.513 5.161 4.660 -0.020 0.000 0.373 90 W C 0.119 176.649 176.519 0.018 0.000 0.813 90 W CA -0.188 57.171 57.345 0.024 0.000 1.571 90 W CB 0.957 30.430 29.460 0.021 0.000 1.746 90 W HN 0.282 nan 8.180 nan 0.000 0.302 91 G N 1.161 110.027 108.800 0.109 0.000 2.428 91 G HA2 0.424 4.380 3.960 -0.007 0.000 0.304 91 G HA3 0.424 4.380 3.960 -0.007 0.000 0.304 91 G C -3.048 171.860 174.900 0.013 0.000 1.303 91 G CA -1.206 43.936 45.100 0.071 0.000 0.825 91 G HN -0.226 nan 8.290 nan 0.000 0.484 92 P HA 0.349 nan 4.420 nan 0.000 0.265 92 P C -0.370 176.877 177.300 -0.089 0.000 1.187 92 P CA -0.026 63.024 63.100 -0.083 0.000 0.766 92 P CB 0.497 32.142 31.700 -0.093 0.000 0.820 93 R N 1.883 122.308 120.500 -0.125 0.000 2.254 93 R HA 0.253 4.589 4.340 -0.007 0.000 0.318 93 R C 0.917 177.161 176.300 -0.094 0.000 1.031 93 R CA 0.305 56.364 56.100 -0.069 0.000 0.905 93 R CB -0.322 30.003 30.300 0.042 0.000 1.050 93 R HN 0.411 nan 8.270 nan 0.000 0.456 94 T N 3.158 117.674 114.554 -0.062 0.000 2.668 94 T HA 0.005 4.351 4.350 -0.007 0.000 0.262 94 T C -0.151 174.519 174.700 -0.049 0.000 1.045 94 T CA 1.132 63.196 62.100 -0.061 0.000 1.152 94 T CB -0.140 68.701 68.868 -0.044 0.000 0.864 94 T HN 0.388 nan 8.240 nan 0.000 0.419 95 L N 0.913 122.123 121.223 -0.021 0.000 2.588 95 L HA 0.517 4.854 4.340 -0.007 0.000 0.263 95 L C -2.398 174.485 176.870 0.022 0.000 0.935 95 L CA -0.704 54.135 54.840 -0.003 0.000 0.891 95 L CB 2.416 44.468 42.059 -0.011 0.000 1.318 95 L HN -0.075 nan 8.230 nan 0.000 0.409 96 D N 4.489 124.917 120.400 0.047 0.000 2.481 96 D HA 0.509 5.145 4.640 -0.007 0.000 0.246 96 D C -1.500 174.828 176.300 0.048 0.000 1.109 96 D CA -0.054 53.978 54.000 0.053 0.000 0.845 96 D CB 1.216 42.061 40.800 0.075 0.000 1.160 96 D HN 0.554 nan 8.370 nan 0.000 0.534 97 L N 3.595 124.847 121.223 0.049 0.000 2.295 97 L HA 0.453 4.789 4.340 -0.007 0.000 0.281 97 L C -0.616 176.296 176.870 0.070 0.000 1.018 97 L CA -0.880 53.993 54.840 0.055 0.000 0.841 97 L CB 1.286 43.378 42.059 0.055 0.000 1.218 97 L HN 0.287 nan 8.230 nan 0.000 0.424 98 D N 4.038 124.476 120.400 0.062 0.000 2.217 98 D HA 0.414 5.050 4.640 -0.007 0.000 0.243 98 D C 0.086 176.450 176.300 0.107 0.000 1.054 98 D CA -0.215 53.839 54.000 0.090 0.000 0.838 98 D CB 2.553 43.349 40.800 -0.005 0.000 1.162 98 D HN 0.275 nan 8.370 nan 0.000 0.472 99 I N 3.146 123.806 120.570 0.151 0.000 2.347 99 I HA 0.041 4.207 4.170 -0.007 0.000 0.294 99 I C 1.698 177.926 176.117 0.185 0.000 1.090 99 I CA -0.054 61.344 61.300 0.163 0.000 1.314 99 I CB 0.513 38.614 38.000 0.169 0.000 1.423 99 I HN 0.265 nan 8.210 nan 0.000 0.503 100 M N 5.982 125.686 119.600 0.174 0.000 2.160 100 M HA 0.116 4.592 4.480 -0.007 0.000 0.264 100 M C 0.166 176.589 176.300 0.205 0.000 1.073 100 M CA 1.506 56.907 55.300 0.168 0.000 1.142 100 M CB 0.104 32.791 32.600 0.146 0.000 1.358 100 M HN 0.394 nan 8.290 nan 0.000 0.422 101 L N -1.585 119.793 121.223 0.259 0.000 2.472 101 L HA 0.383 4.719 4.340 -0.007 0.000 0.260 101 L C -1.612 175.424 176.870 0.277 0.000 0.963 101 L CA -0.870 54.137 54.840 0.280 0.000 0.829 101 L CB 2.264 44.526 42.059 0.339 0.000 1.348 101 L HN -0.031 nan 8.230 nan 0.000 0.408 102 Y N 1.967 122.341 120.300 0.124 0.000 2.646 102 Y HA 0.580 5.127 4.550 -0.005 0.000 0.334 102 Y C 0.690 176.635 175.900 0.075 0.000 1.004 102 Y CA 0.422 58.570 58.100 0.079 0.000 1.301 102 Y CB 1.062 39.559 38.460 0.061 0.000 1.093 102 Y HN 0.827 nan 8.280 nan 0.000 0.530 103 G N 4.131 112.864 108.800 -0.112 0.000 2.582 103 G HA2 -0.325 3.631 3.960 -0.007 0.000 0.288 103 G HA3 -0.325 3.631 3.960 -0.007 0.000 0.288 103 G C 0.077 175.027 174.900 0.083 0.000 1.247 103 G CA 0.533 45.606 45.100 -0.045 0.000 0.972 103 G HN 0.599 nan 8.290 nan 0.000 0.557 104 D N 1.807 122.258 120.400 0.086 0.000 2.559 104 D HA 0.198 4.834 4.640 -0.007 0.000 0.234 104 D C 0.775 177.143 176.300 0.113 0.000 1.226 104 D CA 0.257 54.316 54.000 0.098 0.000 0.830 104 D CB 0.360 41.200 40.800 0.066 0.000 1.028 104 D HN 0.551 nan 8.370 nan 0.000 0.492 105 Q N 0.180 120.071 119.800 0.152 0.000 2.214 105 Q HA 0.514 4.851 4.340 -0.007 0.000 0.251 105 Q C -0.322 175.754 176.000 0.128 0.000 0.936 105 Q CA -0.777 55.113 55.803 0.146 0.000 0.894 105 Q CB 2.732 31.588 28.738 0.198 0.000 1.252 105 Q HN -0.126 nan 8.270 nan 0.000 0.448 106 V N 3.136 123.101 119.914 0.084 0.000 2.328 106 V HA 0.283 4.399 4.120 -0.007 0.000 0.278 106 V C -0.509 175.606 176.094 0.035 0.000 1.021 106 V CA -0.565 61.770 62.300 0.059 0.000 0.838 106 V CB 0.904 32.752 31.823 0.042 0.000 0.999 106 V HN 0.606 nan 8.190 nan 0.000 0.447 107 I N 5.258 125.843 120.570 0.024 0.000 2.354 107 I HA 0.526 4.692 4.170 -0.007 0.000 0.292 107 I C 0.046 176.155 176.117 -0.012 0.000 0.989 107 I CA -0.562 60.728 61.300 -0.016 0.000 1.188 107 I CB 1.611 39.573 38.000 -0.063 0.000 1.342 107 I HN 0.570 nan 8.210 nan 0.000 0.457 108 K N 4.726 125.115 120.400 -0.019 0.000 2.690 108 K HA 0.424 4.740 4.320 -0.007 0.000 0.243 108 K C -0.350 176.237 176.600 -0.022 0.000 0.982 108 K CA -0.411 55.867 56.287 -0.017 0.000 0.955 108 K CB 2.182 34.675 32.500 -0.011 0.000 1.185 108 K HN 0.818 nan 8.250 nan 0.000 0.467 109 T N -2.673 111.866 114.554 -0.024 0.000 2.693 109 T HA 0.211 4.557 4.350 -0.007 0.000 0.278 109 T C 0.709 175.396 174.700 -0.021 0.000 0.994 109 T CA -0.588 61.497 62.100 -0.024 0.000 1.033 109 T CB 0.946 69.796 68.868 -0.030 0.000 1.342 109 T HN 0.370 nan 8.240 nan 0.000 0.538 110 D N -0.338 120.051 120.400 -0.019 0.000 2.310 110 D HA -0.037 4.599 4.640 -0.007 0.000 0.212 110 D C 1.523 177.814 176.300 -0.016 0.000 0.965 110 D CA 0.752 54.742 54.000 -0.017 0.000 0.879 110 D CB -0.132 40.659 40.800 -0.015 0.000 0.921 110 D HN 0.595 nan 8.370 nan 0.000 0.510 111 R N -0.920 119.571 120.500 -0.015 0.000 2.446 111 R HA 0.431 4.767 4.340 -0.007 0.000 0.254 111 R C -0.006 176.290 176.300 -0.006 0.000 0.918 111 R CA -0.157 55.938 56.100 -0.010 0.000 1.069 111 R CB 1.100 31.394 30.300 -0.010 0.000 1.194 111 R HN 0.113 nan 8.270 nan 0.000 0.534 112 L N -0.430 120.785 121.223 -0.013 0.000 2.409 112 L HA 0.453 4.789 4.340 -0.007 0.000 0.262 112 L C -0.751 176.113 176.870 -0.010 0.000 0.992 112 L CA -0.740 54.095 54.840 -0.008 0.000 0.817 112 L CB 2.757 44.803 42.059 -0.021 0.000 1.350 112 L HN -0.237 nan 8.230 nan 0.000 0.411 113 T N 3.151 117.705 114.554 0.001 0.000 3.050 113 T HA 0.665 5.011 4.350 -0.007 0.000 0.310 113 T C -1.216 173.496 174.700 0.020 0.000 0.978 113 T CA -0.128 61.972 62.100 0.000 0.000 1.013 113 T CB 0.325 69.188 68.868 -0.009 0.000 1.000 113 T HN 0.359 nan 8.240 nan 0.000 0.447 114 I N 6.549 127.139 120.570 0.034 0.000 2.499 114 I HA 0.404 4.570 4.170 -0.007 0.000 0.288 114 I C -2.369 173.790 176.117 0.069 0.000 1.048 114 I CA -2.721 58.623 61.300 0.073 0.000 1.062 114 I CB 2.829 40.889 38.000 0.099 0.000 1.238 114 I HN 0.392 nan 8.210 nan 0.000 0.426 115 P HA -0.076 nan 4.420 nan 0.000 0.268 115 P C -0.434 176.901 177.300 0.057 0.000 1.208 115 P CA 0.098 63.239 63.100 0.069 0.000 0.777 115 P CB 0.270 31.970 31.700 -0.000 0.000 0.875 116 H N 3.107 122.168 119.070 -0.016 0.000 3.094 116 H HA -0.116 4.438 4.556 -0.003 0.000 0.320 116 H C 1.003 176.266 175.328 -0.108 0.000 1.000 116 H CA 0.377 56.396 56.048 -0.047 0.000 1.413 116 H CB 0.353 30.054 29.762 -0.102 0.000 1.405 116 H HN 0.528 nan 8.280 nan 0.000 0.586 117 Y N 3.276 123.360 120.300 -0.361 0.000 2.228 117 Y HA -0.120 4.436 4.550 0.009 0.000 0.285 117 Y C 1.810 177.681 175.900 -0.047 0.000 1.178 117 Y CA 1.381 59.364 58.100 -0.195 0.000 1.202 117 Y CB -0.528 37.791 38.460 -0.234 0.000 0.974 117 Y HN 0.528 nan 8.280 nan 0.000 0.527 118 G N 0.568 108.980 108.800 -0.647 0.000 3.233 118 G HA2 0.081 4.037 3.960 -0.007 0.000 0.234 118 G HA3 0.081 4.037 3.960 -0.007 0.000 0.234 118 G C 1.345 176.102 174.900 -0.238 0.000 1.137 118 G CA 0.119 44.984 45.100 -0.391 0.000 0.763 118 G HN 0.508 nan 8.290 nan 0.000 0.549 119 L N 0.221 121.345 121.223 -0.165 0.000 1.997 119 L HA -0.118 4.218 4.340 -0.007 0.000 0.216 119 L C 2.516 179.216 176.870 -0.284 0.000 1.074 119 L CA 1.551 56.248 54.840 -0.239 0.000 0.763 119 L CB -0.057 41.872 42.059 -0.216 0.000 0.890 119 L HN 0.179 nan 8.230 nan 0.000 0.434 120 K N -0.650 119.562 120.400 -0.315 0.000 2.555 120 K HA 0.001 4.317 4.320 -0.007 0.000 0.193 120 K C 1.091 177.587 176.600 -0.173 0.000 1.032 120 K CA 0.581 56.700 56.287 -0.280 0.000 1.004 120 K CB 0.049 32.357 32.500 -0.320 0.000 0.804 120 K HN 0.389 nan 8.250 nan 0.000 0.496 121 A N 0.829 123.541 122.820 -0.180 0.000 2.551 121 A HA 0.167 4.483 4.320 -0.007 0.000 0.252 121 A C 0.089 177.550 177.584 -0.206 0.000 1.199 121 A CA -0.350 51.605 52.037 -0.138 0.000 0.972 121 A CB 0.467 19.418 19.000 -0.082 0.000 1.153 121 A HN 0.047 nan 8.150 nan 0.000 0.559 122 R N 1.343 121.630 120.500 -0.355 0.000 2.246 122 R HA 0.212 4.548 4.340 -0.007 0.000 0.332 122 R C 0.788 176.745 176.300 -0.572 0.000 0.974 122 R CA -0.293 55.398 56.100 -0.682 0.000 0.837 122 R CB 1.062 30.649 30.300 -1.188 0.000 1.145 122 R HN 0.442 nan 8.270 nan 0.000 0.467 123 E N 4.740 124.735 120.200 -0.342 0.000 2.153 123 E HA -0.201 4.145 4.350 -0.007 0.000 0.194 123 E C 1.084 177.656 176.600 -0.046 0.000 0.988 123 E CA 1.477 57.862 56.400 -0.025 0.000 0.811 123 E CB -0.234 29.452 29.700 -0.022 0.000 0.746 123 E HN 0.676 nan 8.360 nan 0.000 0.466 124 F N -0.614 119.316 119.950 -0.033 0.000 2.699 124 F HA 0.278 4.799 4.527 -0.009 0.000 0.298 124 F C 2.179 177.961 175.800 -0.031 0.000 1.154 124 F CA 0.317 58.286 58.000 -0.052 0.000 1.457 124 F CB -0.393 38.570 39.000 -0.062 0.000 1.106 124 F HN -0.135 nan 8.300 nan 0.000 0.585 125 M N -0.351 119.119 119.600 -0.216 0.000 2.858 125 M HA 0.161 4.637 4.480 -0.007 0.000 0.255 125 M C 2.009 178.267 176.300 -0.070 0.000 1.336 125 M CA 0.555 55.786 55.300 -0.114 0.000 1.220 125 M CB -0.069 32.374 32.600 -0.262 0.000 1.252 125 M HN 0.198 nan 8.290 nan 0.000 0.538 126 L N -0.754 120.407 121.223 -0.104 0.000 2.017 126 L HA -0.211 4.125 4.340 -0.007 0.000 0.208 126 L C 2.330 179.114 176.870 -0.144 0.000 1.073 126 L CA 1.643 56.424 54.840 -0.098 0.000 0.745 126 L CB -0.780 41.200 42.059 -0.132 0.000 0.894 126 L HN 0.211 nan 8.230 nan 0.000 0.432 127 Y N -0.220 119.991 120.300 -0.149 0.000 2.114 127 Y HA -0.163 4.383 4.550 -0.007 0.000 0.284 127 Y C -0.094 175.739 175.900 -0.112 0.000 1.143 127 Y CA 1.577 59.572 58.100 -0.175 0.000 1.135 127 Y CB -1.883 36.380 38.460 -0.329 0.000 0.980 127 Y HN 0.174 nan 8.280 nan 0.000 0.499 128 P HA -0.177 nan 4.420 nan 0.000 0.217 128 P C 1.718 179.082 177.300 0.106 0.000 1.150 128 P CA 1.176 64.402 63.100 0.209 0.000 0.832 128 P CB -0.046 31.812 31.700 0.263 0.000 0.787 129 L N -0.047 121.186 121.223 0.015 0.000 2.046 129 L HA -0.105 4.231 4.340 -0.007 0.000 0.208 129 L C 2.178 178.977 176.870 -0.119 0.000 1.077 129 L CA 2.063 56.854 54.840 -0.082 0.000 0.747 129 L CB -1.541 40.432 42.059 -0.142 0.000 0.896 129 L HN -0.115 nan 8.230 nan 0.000 0.432 130 A N -1.145 121.604 122.820 -0.117 0.000 2.015 130 A HA -0.184 4.132 4.320 -0.007 0.000 0.219 130 A C 1.953 179.506 177.584 -0.052 0.000 1.163 130 A CA 1.623 53.581 52.037 -0.131 0.000 0.646 130 A CB -0.694 18.192 19.000 -0.190 0.000 0.806 130 A HN 0.543 nan 8.150 nan 0.000 0.448 131 D N 0.216 120.629 120.400 0.021 0.000 2.117 131 D HA -0.133 4.503 4.640 -0.007 0.000 0.197 131 D C 1.842 178.169 176.300 0.046 0.000 0.987 131 D CA 1.825 55.867 54.000 0.069 0.000 0.829 131 D CB -0.231 40.660 40.800 0.153 0.000 0.961 131 D HN 0.758 nan 8.370 nan 0.000 0.460 132 I N -3.077 117.519 120.570 0.044 0.000 3.941 132 I HA 0.358 4.524 4.170 -0.007 0.000 0.321 132 I C 0.627 176.764 176.117 0.035 0.000 1.284 132 I CA -0.012 61.324 61.300 0.059 0.000 1.226 132 I CB 0.540 38.610 38.000 0.117 0.000 1.045 132 I HN -0.186 nan 8.210 nan 0.000 0.420 133 A N 2.566 125.358 122.820 -0.046 0.000 3.453 133 A HA 0.477 4.793 4.320 -0.007 0.000 0.262 133 A C -1.778 175.717 177.584 -0.149 0.000 1.026 133 A CA -0.745 51.233 52.037 -0.100 0.000 0.938 133 A CB -0.225 18.639 19.000 -0.227 0.000 1.246 133 A HN 0.119 nan 8.150 nan 0.000 0.546 134 P HA -0.157 nan 4.420 nan 0.000 0.216 134 P C 0.091 177.310 177.300 -0.136 0.000 1.150 134 P CA 1.312 64.343 63.100 -0.114 0.000 0.837 134 P CB 0.227 31.885 31.700 -0.070 0.000 0.786 135 D N -0.374 119.955 120.400 -0.118 0.000 2.325 135 D HA 0.096 4.732 4.640 -0.007 0.000 0.225 135 D C 0.917 177.120 176.300 -0.161 0.000 1.096 135 D CA -0.230 53.698 54.000 -0.119 0.000 0.844 135 D CB -0.240 40.512 40.800 -0.079 0.000 0.925 135 D HN 0.236 nan 8.370 nan 0.000 0.513 136 L N 1.029 122.116 121.223 -0.227 0.000 2.485 136 L HA 0.125 4.461 4.340 -0.007 0.000 0.275 136 L C -0.327 176.305 176.870 -0.397 0.000 1.207 136 L CA 0.259 54.916 54.840 -0.304 0.000 0.855 136 L CB 0.470 42.277 42.059 -0.419 0.000 1.114 136 L HN -0.167 nan 8.230 nan 0.000 0.485 137 I N 4.337 124.709 120.570 -0.330 0.000 2.466 137 I HA 0.255 4.421 4.170 -0.007 0.000 0.289 137 I C -0.546 175.428 176.117 -0.239 0.000 1.026 137 I CA -0.608 60.518 61.300 -0.290 0.000 1.078 137 I CB 1.483 39.409 38.000 -0.122 0.000 1.249 137 I HN 0.388 nan 8.210 nan 0.000 0.429 138 F N 6.641 126.570 119.950 -0.035 0.000 2.485 138 F HA 0.199 4.723 4.527 -0.004 0.000 0.327 138 F C -1.175 174.624 175.800 -0.002 0.000 1.203 138 F CA -1.469 56.519 58.000 -0.021 0.000 1.295 138 F CB -0.294 38.690 39.000 -0.027 0.000 1.191 138 F HN 0.344 nan 8.300 nan 0.000 0.588 139 P HA -0.167 nan 4.420 nan 0.000 0.219 139 P C 0.417 177.778 177.300 0.102 0.000 1.146 139 P CA 1.521 64.702 63.100 0.134 0.000 0.808 139 P CB -0.063 31.710 31.700 0.122 0.000 0.779 140 D N -2.603 117.865 120.400 0.114 0.000 2.319 140 D HA 0.150 4.786 4.640 -0.007 0.000 0.230 140 D C 1.440 177.786 176.300 0.075 0.000 1.094 140 D CA 0.426 54.470 54.000 0.073 0.000 0.856 140 D CB -0.754 40.073 40.800 0.044 0.000 0.915 140 D HN 0.200 nan 8.370 nan 0.000 0.517 141 G N 0.206 109.060 108.800 0.091 0.000 2.299 141 G HA2 -0.336 3.620 3.960 -0.007 0.000 0.237 141 G HA3 -0.336 3.620 3.960 -0.007 0.000 0.237 141 G C 0.128 175.069 174.900 0.068 0.000 1.027 141 G CA 0.094 45.231 45.100 0.062 0.000 0.619 141 G HN 0.595 nan 8.290 nan 0.000 0.513 142 E N 1.761 122.034 120.200 0.121 0.000 2.360 142 E HA 0.499 4.845 4.350 -0.007 0.000 0.269 142 E C 0.950 177.623 176.600 0.122 0.000 1.022 142 E CA 0.243 56.722 56.400 0.131 0.000 0.887 142 E CB 0.446 30.247 29.700 0.169 0.000 0.990 142 E HN 0.563 nan 8.360 nan 0.000 0.426 143 S N 3.986 119.689 115.700 0.006 0.000 2.610 143 S HA 0.057 4.524 4.470 -0.007 0.000 0.273 143 S C 0.960 175.457 174.600 -0.171 0.000 1.274 143 S CA -0.896 57.223 58.200 -0.136 0.000 1.023 143 S CB 1.397 64.531 63.200 -0.110 0.000 0.962 143 S HN 0.667 nan 8.310 nan 0.000 0.523 144 L N 2.854 123.826 121.223 -0.418 0.000 2.042 144 L HA -0.088 4.248 4.340 -0.007 0.000 0.210 144 L C 2.635 179.409 176.870 -0.160 0.000 1.076 144 L CA 2.658 57.291 54.840 -0.346 0.000 0.749 144 L CB -1.642 40.127 42.059 -0.483 0.000 0.893 144 L HN 1.021 nan 8.230 nan 0.000 0.432 145 S N -1.418 114.186 115.700 -0.161 0.000 2.400 145 S HA -0.231 4.235 4.470 -0.007 0.000 0.232 145 S C 1.763 176.314 174.600 -0.081 0.000 1.025 145 S CA 1.389 59.516 58.200 -0.122 0.000 0.993 145 S CB -0.715 62.424 63.200 -0.102 0.000 0.808 145 S HN 0.676 nan 8.310 nan 0.000 0.478 146 E N 0.280 120.448 120.200 -0.053 0.000 2.072 146 E HA -0.037 4.309 4.350 -0.007 0.000 0.190 146 E C 2.286 178.881 176.600 -0.009 0.000 0.982 146 E CA 1.138 57.525 56.400 -0.022 0.000 0.803 146 E CB -0.395 29.304 29.700 -0.002 0.000 0.755 146 E HN 0.572 nan 8.360 nan 0.000 0.453 147 C N 0.902 120.214 119.300 0.020 0.000 2.413 147 C HA -0.124 4.332 4.460 -0.007 0.000 0.276 147 C C 2.595 177.562 174.990 -0.039 0.000 1.248 147 C CA 0.526 59.560 59.018 0.027 0.000 1.742 147 C CB -0.902 26.916 27.740 0.129 0.000 2.017 147 C HN 0.419 nan 8.230 nan 0.000 0.481 148 L N 0.465 121.625 121.223 -0.104 0.000 2.081 148 L HA -0.223 4.113 4.340 -0.007 0.000 0.212 148 L C 2.556 179.378 176.870 -0.080 0.000 1.080 148 L CA 1.627 56.350 54.840 -0.194 0.000 0.754 148 L CB -0.601 41.273 42.059 -0.307 0.000 0.893 148 L HN 0.442 nan 8.230 nan 0.000 0.433 149 K N -0.334 120.037 120.400 -0.047 0.000 2.283 149 K HA -0.114 4.202 4.320 -0.007 0.000 0.202 149 K C 2.105 178.707 176.600 0.003 0.000 1.048 149 K CA 0.906 57.185 56.287 -0.013 0.000 0.948 149 K CB -0.017 32.474 32.500 -0.014 0.000 0.742 149 K HN 0.367 nan 8.250 nan 0.000 0.458 150 R N 0.243 120.742 120.500 -0.002 0.000 2.189 150 R HA 0.087 4.423 4.340 -0.007 0.000 0.203 150 R C 0.215 176.524 176.300 0.015 0.000 1.012 150 R CA 0.309 56.412 56.100 0.005 0.000 1.015 150 R CB 0.464 30.762 30.300 -0.002 0.000 0.938 150 R HN -0.095 nan 8.270 nan 0.000 0.472 151 V N 2.087 122.015 119.914 0.024 0.000 2.370 151 V HA 0.112 4.228 4.120 -0.007 0.000 0.283 151 V C -0.447 175.736 176.094 0.148 0.000 1.023 151 V CA -0.965 61.369 62.300 0.058 0.000 0.857 151 V CB 1.553 33.400 31.823 0.040 0.000 0.985 151 V HN 0.042 nan 8.190 nan 0.000 0.443 152 D N 3.244 123.705 120.400 0.101 0.000 2.344 152 D HA 0.190 4.826 4.640 -0.007 0.000 0.244 152 D C 1.211 177.519 176.300 0.014 0.000 1.134 152 D CA -0.211 53.840 54.000 0.086 0.000 0.930 152 D CB 1.000 41.818 40.800 0.029 0.000 1.175 152 D HN 0.442 nan 8.370 nan 0.000 0.437 153 K N 0.916 121.223 120.400 -0.156 0.000 2.280 153 K HA -0.128 4.188 4.320 -0.007 0.000 0.202 153 K C 0.034 176.491 176.600 -0.239 0.000 1.047 153 K CA 0.562 56.553 56.287 -0.493 0.000 0.942 153 K CB -0.247 31.976 32.500 -0.462 0.000 0.739 153 K HN 0.454 nan 8.250 nan 0.000 0.457 154 N N -0.134 118.505 118.700 -0.102 0.000 2.727 154 N HA -0.196 4.540 4.740 -0.007 0.000 0.249 154 N C 0.571 176.065 175.510 -0.026 0.000 1.048 154 N CA 1.152 54.179 53.050 -0.037 0.000 0.714 154 N CB -1.562 36.922 38.487 -0.004 0.000 0.959 154 N HN 0.575 nan 8.380 nan 0.000 0.544 155 G N -0.929 107.844 108.800 -0.045 0.000 2.175 155 G HA2 -0.329 3.627 3.960 -0.007 0.000 0.244 155 G HA3 -0.329 3.627 3.960 -0.007 0.000 0.244 155 G C 0.109 174.998 174.900 -0.017 0.000 0.982 155 G CA 0.265 45.353 45.100 -0.019 0.000 0.641 155 G HN 0.577 nan 8.290 nan 0.000 0.527 156 L N 1.523 122.703 121.223 -0.071 0.000 2.462 156 L HA 0.563 4.899 4.340 -0.007 0.000 0.272 156 L C 0.732 177.596 176.870 -0.010 0.000 1.166 156 L CA -0.109 54.695 54.840 -0.061 0.000 0.880 156 L CB 0.843 42.756 42.059 -0.244 0.000 1.142 156 L HN 0.669 nan 8.230 nan 0.000 0.473 157 V N 2.649 122.643 119.914 0.132 0.000 3.181 157 V HA 0.485 4.601 4.120 -0.007 0.000 0.308 157 V C -0.371 175.917 176.094 0.322 0.000 1.214 157 V CA -1.302 61.107 62.300 0.180 0.000 1.053 157 V CB 1.653 33.522 31.823 0.076 0.000 1.069 157 V HN 0.647 nan 8.190 nan 0.000 0.441 158 L N 2.997 124.347 121.223 0.212 0.000 2.485 158 L HA 0.176 4.512 4.340 -0.007 0.000 0.275 158 L C 0.363 177.297 176.870 0.107 0.000 1.207 158 L CA 0.722 55.612 54.840 0.084 0.000 0.855 158 L CB 0.312 42.379 42.059 0.014 0.000 1.114 158 L HN 0.901 nan 8.230 nan 0.000 0.485 159 W N 0.000 121.269 121.300 -0.052 0.000 2.388 159 W HA 0.000 4.656 4.660 -0.007 0.000 0.303 159 W CA 0.000 57.335 57.345 -0.017 0.000 1.226 159 W CB 0.000 29.445 29.460 -0.025 0.000 1.126 159 W HN 0.000 nan 8.180 nan 0.000 0.535