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 3h4o_1_A DATA FIRST_RESID 2 DATA SEQUENCE NFVELAKKRY SCRNYQDRKV EKEKLEKVLD VARIAPTGGN RQPQRLIVIQ DATA SEQUENCE EKEGINKLSK AANIYDAPLA ILVCGDKDKV WTRPFDGKQL TDIDTSIVTD DATA SEQUENCE HXXLQATELG LASVWVCYFN PDIIREEFSL PDNLEPINIL LXGYESKIPE DATA SEQUENCE SPERHEKTRV PLSEIVSYET L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.542 175.510 0.053 0.000 1.280 2 N CA 0.000 53.083 53.050 0.054 0.000 0.885 2 N CB 0.000 38.524 38.487 0.061 0.000 1.341 3 F N 0.288 120.231 119.950 -0.012 0.000 2.134 3 F HA 0.019 4.546 4.527 0.000 0.000 0.299 3 F C 2.030 177.820 175.800 -0.017 0.000 1.097 3 F CA 1.828 59.818 58.000 -0.017 0.000 1.264 3 F CB -0.134 38.852 39.000 -0.024 0.000 1.001 3 F HN 0.349 nan 8.300 nan 0.000 0.479 4 V N 0.271 120.177 119.914 -0.013 0.000 2.427 4 V HA -0.261 3.859 4.120 0.000 0.000 0.248 4 V C 2.041 178.042 176.094 -0.154 0.000 1.051 4 V CA 2.413 64.659 62.300 -0.090 0.000 1.048 4 V CB -0.359 31.470 31.823 0.010 0.000 0.666 4 V HN 0.442 nan 8.190 nan 0.000 0.456 5 E N -0.447 119.690 120.200 -0.105 0.000 2.106 5 E HA -0.221 4.129 4.350 0.000 0.000 0.192 5 E C 2.040 178.570 176.600 -0.116 0.000 0.984 5 E CA 1.449 57.802 56.400 -0.079 0.000 0.806 5 E CB -0.199 29.478 29.700 -0.038 0.000 0.750 5 E HN 0.521 nan 8.360 nan 0.000 0.458 6 L N 1.001 122.107 121.223 -0.196 0.000 2.017 6 L HA -0.131 4.209 4.340 0.000 0.000 0.208 6 L C 2.217 178.925 176.870 -0.269 0.000 1.073 6 L CA 2.095 56.799 54.840 -0.227 0.000 0.745 6 L CB -0.631 41.252 42.059 -0.294 0.000 0.894 6 L HN 0.044 nan 8.230 nan 0.000 0.432 7 A N -0.861 121.684 122.820 -0.459 0.000 1.933 7 A HA -0.216 4.104 4.320 0.000 0.000 0.218 7 A C 2.319 179.812 177.584 -0.150 0.000 1.175 7 A CA 1.888 53.712 52.037 -0.355 0.000 0.628 7 A CB -0.496 18.220 19.000 -0.473 0.000 0.814 7 A HN 0.526 nan 8.150 nan 0.000 0.444 8 K N -0.287 120.034 120.400 -0.132 0.000 2.103 8 K HA -0.119 4.201 4.320 0.000 0.000 0.204 8 K C 2.080 178.765 176.600 0.142 0.000 1.052 8 K CA 1.515 57.798 56.287 -0.007 0.000 0.945 8 K CB -0.093 32.387 32.500 -0.033 0.000 0.722 8 K HN 0.656 nan 8.250 nan 0.000 0.443 9 K N 1.301 121.738 120.400 0.062 0.000 2.366 9 K HA -0.033 4.287 4.320 0.000 0.000 0.198 9 K C 0.887 177.590 176.600 0.171 0.000 1.044 9 K CA 0.171 56.519 56.287 0.102 0.000 0.973 9 K CB 0.181 32.713 32.500 0.053 0.000 0.767 9 K HN -0.139 nan 8.250 nan 0.000 0.475 10 R N 1.177 121.739 120.500 0.103 0.000 2.489 10 R HA 0.018 4.358 4.340 0.000 0.000 0.287 10 R C -1.174 175.236 176.300 0.183 0.000 1.053 10 R CA 0.026 56.176 56.100 0.082 0.000 1.036 10 R CB 0.279 30.592 30.300 0.021 0.000 0.966 10 R HN 0.278 nan 8.270 nan 0.000 0.432 11 Y N -0.788 119.527 120.300 0.024 0.000 2.689 11 Y HA 0.422 4.972 4.550 0.000 0.000 0.333 11 Y C -1.140 174.769 175.900 0.015 0.000 1.190 11 Y CA -1.236 56.871 58.100 0.011 0.000 1.063 11 Y CB 0.877 39.320 38.460 -0.029 0.000 1.294 11 Y HN 0.314 nan 8.280 nan 0.000 0.466 12 S N 1.413 117.142 115.700 0.048 0.000 2.416 12 S HA 0.278 4.749 4.470 0.000 0.000 0.287 12 S C -0.581 173.976 174.600 -0.071 0.000 1.139 12 S CA -0.584 57.594 58.200 -0.036 0.000 1.058 12 S CB -0.035 63.195 63.200 0.050 0.000 0.967 12 S HN 0.814 nan 8.310 nan 0.000 0.495 13 C N 5.457 124.584 119.300 -0.288 0.000 2.415 13 C HA 0.467 4.927 4.460 0.000 0.000 0.369 13 C C 1.080 175.872 174.990 -0.330 0.000 1.279 13 C CA -0.538 58.295 59.018 -0.307 0.000 1.886 13 C CB -0.612 26.797 27.740 -0.553 0.000 2.468 13 C HN 0.973 nan 8.230 nan 0.000 0.553 14 R N 3.317 123.576 120.500 -0.402 0.000 2.629 14 R HA 0.231 4.571 4.340 0.000 0.000 0.408 14 R C -0.939 175.185 176.300 -0.293 0.000 1.057 14 R CA -0.016 55.736 56.100 -0.580 0.000 1.119 14 R CB -0.027 29.736 30.300 -0.895 0.000 1.403 14 R HN 0.718 nan 8.270 nan 0.000 0.576 15 N N 0.358 118.831 118.700 -0.378 0.000 2.581 15 N HA 0.220 4.961 4.740 0.000 0.000 0.279 15 N C -1.772 173.549 175.510 -0.314 0.000 1.124 15 N CA -0.438 52.502 53.050 -0.183 0.000 0.833 15 N CB 1.055 39.476 38.487 -0.111 0.000 1.338 15 N HN 0.008 nan 8.380 nan 0.000 0.533 16 Y N 0.490 120.837 120.300 0.078 0.000 2.409 16 Y HA 0.378 4.929 4.550 0.000 0.000 0.339 16 Y C 0.780 176.733 175.900 0.089 0.000 1.033 16 Y CA -0.777 57.373 58.100 0.083 0.000 1.094 16 Y CB 1.280 39.788 38.460 0.080 0.000 1.210 16 Y HN 0.249 nan 8.280 nan 0.000 0.456 17 Q N 1.386 121.340 119.800 0.256 0.000 2.417 17 Q HA -0.002 4.338 4.340 0.000 0.000 0.241 17 Q C 0.100 176.212 176.000 0.188 0.000 1.008 17 Q CA -0.286 55.631 55.803 0.190 0.000 0.901 17 Q CB 0.717 29.566 28.738 0.183 0.000 1.259 17 Q HN 0.683 nan 8.270 nan 0.000 0.489 18 D N 0.626 121.102 120.400 0.126 0.000 2.218 18 D HA -0.097 4.543 4.640 0.000 0.000 0.204 18 D C 0.246 176.610 176.300 0.106 0.000 0.976 18 D CA 0.790 54.850 54.000 0.100 0.000 0.853 18 D CB 0.012 40.852 40.800 0.067 0.000 0.939 18 D HN 0.299 nan 8.370 nan 0.000 0.481 19 R N 1.584 122.158 120.500 0.123 0.000 2.494 19 R HA -0.067 4.273 4.340 0.000 0.000 0.291 19 R C 0.062 176.476 176.300 0.190 0.000 0.953 19 R CA 0.284 56.461 56.100 0.127 0.000 1.098 19 R CB 0.368 30.727 30.300 0.098 0.000 0.911 19 R HN -0.224 nan 8.270 nan 0.000 0.407 20 K N 2.894 123.376 120.400 0.136 0.000 2.202 20 K HA 0.138 4.458 4.320 0.000 0.000 0.264 20 K C -0.460 176.255 176.600 0.192 0.000 1.010 20 K CA -0.435 55.926 56.287 0.124 0.000 0.940 20 K CB 1.087 33.628 32.500 0.069 0.000 0.983 20 K HN 0.306 nan 8.250 nan 0.000 0.475 21 V N 3.011 122.997 119.914 0.120 0.000 2.508 21 V HA -0.008 4.112 4.120 0.000 0.000 0.281 21 V C 0.363 176.511 176.094 0.090 0.000 1.041 21 V CA -0.326 62.036 62.300 0.104 0.000 1.016 21 V CB 0.324 32.134 31.823 -0.022 0.000 0.984 21 V HN 0.572 nan 8.190 nan 0.000 0.478 22 E N 3.347 123.620 120.200 0.122 0.000 2.413 22 E HA 0.031 4.381 4.350 0.000 0.000 0.263 22 E C 1.090 177.716 176.600 0.044 0.000 1.015 22 E CA 0.033 56.480 56.400 0.078 0.000 0.916 22 E CB 0.453 30.206 29.700 0.087 0.000 0.947 22 E HN 0.575 nan 8.360 nan 0.000 0.440 23 K N 2.292 122.710 120.400 0.029 0.000 2.103 23 K HA -0.270 4.051 4.320 0.000 0.000 0.207 23 K C 1.028 177.637 176.600 0.015 0.000 1.048 23 K CA 1.620 57.916 56.287 0.016 0.000 0.930 23 K CB 0.149 32.656 32.500 0.013 0.000 0.716 23 K HN 0.391 nan 8.250 nan 0.000 0.444 24 E N 0.645 120.858 120.200 0.022 0.000 2.110 24 E HA -0.149 4.202 4.350 0.000 0.000 0.193 24 E C 1.789 178.401 176.600 0.020 0.000 0.988 24 E CA 1.396 57.808 56.400 0.020 0.000 0.804 24 E CB 0.079 29.793 29.700 0.025 0.000 0.745 24 E HN 0.295 nan 8.360 nan 0.000 0.458 25 K N -0.089 120.326 120.400 0.026 0.000 2.076 25 K HA -0.037 4.284 4.320 0.000 0.000 0.204 25 K C 2.100 178.700 176.600 0.000 0.000 1.051 25 K CA 0.677 56.976 56.287 0.020 0.000 0.949 25 K CB -0.219 32.300 32.500 0.032 0.000 0.726 25 K HN 0.054 nan 8.250 nan 0.000 0.443 26 L N 2.317 123.538 121.223 -0.004 0.000 2.013 26 L HA -0.210 4.131 4.340 0.000 0.000 0.212 26 L C 1.797 178.658 176.870 -0.015 0.000 1.073 26 L CA 1.894 56.723 54.840 -0.019 0.000 0.753 26 L CB -0.331 41.716 42.059 -0.020 0.000 0.890 26 L HN 0.148 nan 8.230 nan 0.000 0.432 27 E N -0.610 119.586 120.200 -0.006 0.000 2.150 27 E HA -0.227 4.124 4.350 0.000 0.000 0.193 27 E C 2.121 178.720 176.600 -0.001 0.000 0.985 27 E CA 1.237 57.634 56.400 -0.004 0.000 0.814 27 E CB -0.066 29.634 29.700 -0.000 0.000 0.752 27 E HN 0.546 nan 8.360 nan 0.000 0.466 28 K N 0.331 120.733 120.400 0.003 0.000 2.097 28 K HA -0.082 4.238 4.320 0.000 0.000 0.205 28 K C 2.145 178.750 176.600 0.007 0.000 1.050 28 K CA 0.824 57.116 56.287 0.008 0.000 0.938 28 K CB 0.045 32.552 32.500 0.012 0.000 0.718 28 K HN -0.038 nan 8.250 nan 0.000 0.442 29 V N 1.962 121.874 119.914 -0.003 0.000 2.295 29 V HA -0.247 3.873 4.120 0.000 0.000 0.246 29 V C 2.200 178.289 176.094 -0.008 0.000 1.049 29 V CA 1.640 63.935 62.300 -0.008 0.000 1.024 29 V CB -0.440 31.366 31.823 -0.028 0.000 0.648 29 V HN 0.272 nan 8.190 nan 0.000 0.447 30 L N -0.206 121.006 121.223 -0.017 0.000 2.083 30 L HA -0.202 4.139 4.340 0.000 0.000 0.209 30 L C 2.397 179.263 176.870 -0.006 0.000 1.083 30 L CA 1.523 56.351 54.840 -0.020 0.000 0.752 30 L CB -0.855 41.189 42.059 -0.025 0.000 0.899 30 L HN 0.342 nan 8.230 nan 0.000 0.433 31 D N 0.004 120.406 120.400 0.004 0.000 2.158 31 D HA -0.166 4.474 4.640 0.000 0.000 0.197 31 D C 2.202 178.517 176.300 0.026 0.000 0.995 31 D CA 1.837 55.844 54.000 0.012 0.000 0.846 31 D CB -0.222 40.588 40.800 0.016 0.000 0.941 31 D HN 0.373 nan 8.370 nan 0.000 0.456 32 V N -1.337 118.604 119.914 0.045 0.000 3.041 32 V HA 0.130 4.251 4.120 0.000 0.000 0.260 32 V C 2.170 178.305 176.094 0.069 0.000 1.105 32 V CA 1.212 63.570 62.300 0.096 0.000 1.125 32 V CB -0.678 31.234 31.823 0.149 0.000 0.730 32 V HN 0.080 nan 8.190 nan 0.000 0.479 33 A N 1.072 123.901 122.820 0.016 0.000 2.015 33 A HA -0.138 4.182 4.320 0.000 0.000 0.219 33 A C 2.468 180.024 177.584 -0.047 0.000 1.163 33 A CA 1.879 53.898 52.037 -0.030 0.000 0.646 33 A CB -0.526 18.450 19.000 -0.041 0.000 0.806 33 A HN 0.644 nan 8.150 nan 0.000 0.448 34 R N -0.584 119.901 120.500 -0.025 0.000 2.080 34 R HA 0.004 4.344 4.340 0.000 0.000 0.222 34 R C 1.627 177.912 176.300 -0.024 0.000 1.107 34 R CA 1.169 57.254 56.100 -0.025 0.000 0.980 34 R CB -0.211 30.081 30.300 -0.012 0.000 0.879 34 R HN 0.354 nan 8.270 nan 0.000 0.439 35 I N 2.108 122.677 120.570 -0.002 0.000 2.315 35 I HA -0.040 4.130 4.170 0.000 0.000 0.248 35 I C 1.280 177.382 176.117 -0.024 0.000 1.117 35 I CA 0.643 61.951 61.300 0.014 0.000 1.404 35 I CB -1.664 36.376 38.000 0.065 0.000 1.071 35 I HN 0.182 nan 8.210 nan 0.000 0.419 36 A N 3.469 126.213 122.820 -0.127 0.000 2.555 36 A HA 0.155 4.475 4.320 0.000 0.000 0.233 36 A C -1.966 175.500 177.584 -0.197 0.000 1.060 36 A CA -0.417 51.391 52.037 -0.382 0.000 0.759 36 A CB -0.939 17.673 19.000 -0.646 0.000 0.995 36 A HN 0.126 nan 8.150 nan 0.000 0.506 37 P HA 0.390 nan 4.420 nan 0.000 0.281 37 P C -0.444 176.800 177.300 -0.094 0.000 1.249 37 P CA -0.016 63.027 63.100 -0.096 0.000 0.810 37 P CB 1.344 33.005 31.700 -0.064 0.000 1.008 38 T N -2.214 112.300 114.554 -0.068 0.000 2.903 38 T HA 0.613 4.963 4.350 0.000 0.000 0.299 38 T C 0.301 174.964 174.700 -0.062 0.000 1.093 38 T CA -0.870 61.200 62.100 -0.049 0.000 1.002 38 T CB 1.087 69.938 68.868 -0.029 0.000 1.127 38 T HN 0.429 nan 8.240 nan 0.000 0.488 39 G N -0.364 108.400 108.800 -0.060 0.000 2.305 39 G HA2 0.411 4.371 3.960 0.000 0.000 0.243 39 G HA3 0.411 4.371 3.960 0.000 0.000 0.243 39 G C 1.307 176.122 174.900 -0.143 0.000 1.288 39 G CA 0.107 45.117 45.100 -0.150 0.000 0.901 39 G HN 2.133 nan 8.290 nan 0.000 0.516 40 G N 2.119 110.766 108.800 -0.255 0.000 2.166 40 G HA2 -0.350 3.610 3.960 0.000 0.000 0.260 40 G HA3 -0.350 3.610 3.960 0.000 0.000 0.260 40 G C 0.876 175.745 174.900 -0.052 0.000 0.986 40 G CA 0.969 45.974 45.100 -0.158 0.000 0.683 40 G HN 1.932 nan 8.290 nan 0.000 0.527 41 N N -1.327 117.340 118.700 -0.055 0.000 2.708 41 N HA -0.213 4.528 4.740 0.000 0.000 0.249 41 N C 1.643 177.152 175.510 -0.002 0.000 1.097 41 N CA 1.596 54.629 53.050 -0.029 0.000 0.710 41 N CB -0.381 38.090 38.487 -0.027 0.000 1.032 41 N HN 0.644 nan 8.380 nan 0.000 0.551 42 R N 0.416 120.927 120.500 0.018 0.000 2.193 42 R HA 0.044 4.385 4.340 0.000 0.000 0.213 42 R C 0.269 176.585 176.300 0.026 0.000 1.055 42 R CA 0.901 57.027 56.100 0.043 0.000 0.995 42 R CB -0.219 30.134 30.300 0.090 0.000 0.893 42 R HN 0.651 nan 8.270 nan 0.000 0.459 43 Q N -0.103 119.703 119.800 0.011 0.000 2.453 43 Q HA -0.118 4.223 4.340 0.000 0.000 0.330 43 Q C -1.882 174.122 176.000 0.006 0.000 1.417 43 Q CA 0.252 56.054 55.803 -0.001 0.000 0.902 43 Q CB -0.751 27.983 28.738 -0.007 0.000 1.154 43 Q HN 0.315 nan 8.270 nan 0.000 0.395 44 P HA -0.118 nan 4.420 nan 0.000 0.255 44 P C 0.048 177.351 177.300 0.006 0.000 1.248 44 P CA 0.552 63.663 63.100 0.019 0.000 0.807 44 P CB 0.242 31.964 31.700 0.037 0.000 1.150 45 Q N 1.422 121.218 119.800 -0.007 0.000 2.352 45 Q HA 0.198 4.538 4.340 0.000 0.000 0.260 45 Q C -0.604 175.379 176.000 -0.028 0.000 0.976 45 Q CA 0.215 56.005 55.803 -0.020 0.000 0.881 45 Q CB 1.025 29.742 28.738 -0.034 0.000 1.235 45 Q HN -0.103 nan 8.270 nan 0.000 0.419 46 R N 2.725 123.202 120.500 -0.038 0.000 2.518 46 R HA 0.452 4.793 4.340 0.000 0.000 0.296 46 R C -1.893 174.364 176.300 -0.072 0.000 1.080 46 R CA -0.457 55.617 56.100 -0.044 0.000 0.922 46 R CB 0.682 30.963 30.300 -0.031 0.000 1.184 46 R HN 0.587 nan 8.270 nan 0.000 0.445 47 L N 5.385 126.561 121.223 -0.079 0.000 2.325 47 L HA 0.600 4.940 4.340 0.000 0.000 0.278 47 L C -0.314 176.488 176.870 -0.114 0.000 1.023 47 L CA -0.470 54.304 54.840 -0.109 0.000 0.811 47 L CB 1.710 43.709 42.059 -0.100 0.000 1.249 47 L HN 0.603 nan 8.230 nan 0.000 0.431 48 I N 3.046 123.517 120.570 -0.165 0.000 2.382 48 I HA 0.335 4.506 4.170 0.000 0.000 0.286 48 I C -0.568 175.449 176.117 -0.167 0.000 1.002 48 I CA -0.896 60.307 61.300 -0.161 0.000 1.135 48 I CB 1.853 39.713 38.000 -0.232 0.000 1.288 48 I HN 0.146 nan 8.210 nan 0.000 0.448 49 V N 7.731 127.580 119.914 -0.108 0.000 2.488 49 V HA 0.277 4.397 4.120 0.000 0.000 0.277 49 V C 0.177 176.228 176.094 -0.072 0.000 1.046 49 V CA 0.063 62.307 62.300 -0.093 0.000 0.986 49 V CB 0.991 32.776 31.823 -0.065 0.000 0.989 49 V HN 0.469 nan 8.190 nan 0.000 0.475 50 I N 5.658 126.178 120.570 -0.083 0.000 2.448 50 I HA 0.348 4.519 4.170 0.000 0.000 0.281 50 I C 0.476 176.568 176.117 -0.042 0.000 1.027 50 I CA -0.050 61.225 61.300 -0.042 0.000 1.111 50 I CB 1.427 39.395 38.000 -0.053 0.000 1.236 50 I HN 0.791 nan 8.210 nan 0.000 0.452 51 Q N 3.424 123.212 119.800 -0.021 0.000 2.081 51 Q HA 0.401 4.742 4.340 0.000 0.000 0.220 51 Q C -0.318 175.677 176.000 -0.009 0.000 0.775 51 Q CA -0.400 55.389 55.803 -0.023 0.000 0.983 51 Q CB 0.960 29.683 28.738 -0.025 0.000 1.188 51 Q HN 0.557 nan 8.270 nan 0.000 0.458 52 E N 1.153 121.354 120.200 0.002 0.000 2.243 52 E HA 0.241 4.592 4.350 0.000 0.000 0.260 52 E C -0.077 176.525 176.600 0.003 0.000 0.985 52 E CA -0.571 55.830 56.400 0.003 0.000 0.858 52 E CB 1.828 31.531 29.700 0.005 0.000 1.210 52 E HN 0.032 nan 8.360 nan 0.000 0.411 53 K N 0.988 121.387 120.400 -0.002 0.000 2.026 53 K HA -0.188 4.132 4.320 0.000 0.000 0.208 53 K C 1.537 178.130 176.600 -0.012 0.000 1.048 53 K CA 1.464 57.747 56.287 -0.006 0.000 0.929 53 K CB 0.155 32.650 32.500 -0.008 0.000 0.713 53 K HN 0.399 nan 8.250 nan 0.000 0.439 54 E N -0.360 119.828 120.200 -0.019 0.000 2.077 54 E HA -0.146 4.204 4.350 0.000 0.000 0.193 54 E C 2.025 178.599 176.600 -0.043 0.000 0.989 54 E CA 1.371 57.747 56.400 -0.041 0.000 0.800 54 E CB -0.192 29.476 29.700 -0.054 0.000 0.746 54 E HN 0.573 nan 8.360 nan 0.000 0.452 55 G N 1.628 110.432 108.800 0.007 0.000 2.404 55 G HA2 -0.192 3.768 3.960 0.000 0.000 0.215 55 G HA3 -0.192 3.768 3.960 0.000 0.000 0.215 55 G C 1.627 176.599 174.900 0.119 0.000 1.174 55 G CA 0.261 45.424 45.100 0.105 0.000 0.780 55 G HN 0.103 nan 8.290 nan 0.000 0.537 56 I N 1.643 122.242 120.570 0.048 0.000 2.208 56 I HA -0.145 4.025 4.170 0.000 0.000 0.245 56 I C 2.378 178.501 176.117 0.009 0.000 1.097 56 I CA 1.118 62.429 61.300 0.018 0.000 1.363 56 I CB -0.965 37.030 38.000 -0.008 0.000 1.051 56 I HN 0.105 nan 8.210 nan 0.000 0.413 57 N N 1.317 120.015 118.700 -0.005 0.000 2.120 57 N HA -0.173 4.567 4.740 0.000 0.000 0.188 57 N C 1.779 177.275 175.510 -0.023 0.000 1.024 57 N CA 1.202 54.240 53.050 -0.019 0.000 0.852 57 N CB -0.253 38.216 38.487 -0.031 0.000 1.003 57 N HN 0.387 nan 8.380 nan 0.000 0.424 58 K N 0.550 120.929 120.400 -0.036 0.000 2.032 58 K HA -0.044 4.276 4.320 0.000 0.000 0.209 58 K C 2.074 178.711 176.600 0.061 0.000 1.048 58 K CA 0.836 57.088 56.287 -0.058 0.000 0.927 58 K CB -0.257 32.076 32.500 -0.278 0.000 0.712 58 K HN 0.134 nan 8.250 nan 0.000 0.441 59 L N 1.057 122.360 121.223 0.133 0.000 2.083 59 L HA -0.207 4.133 4.340 0.000 0.000 0.209 59 L C 2.632 179.509 176.870 0.013 0.000 1.083 59 L CA 1.496 56.389 54.840 0.087 0.000 0.752 59 L CB -0.634 41.441 42.059 0.026 0.000 0.899 59 L HN 0.313 nan 8.230 nan 0.000 0.433 60 S N -0.530 115.164 115.700 -0.010 0.000 2.447 60 S HA -0.176 4.295 4.470 0.000 0.000 0.233 60 S C 1.841 176.421 174.600 -0.034 0.000 1.006 60 S CA 0.752 58.928 58.200 -0.040 0.000 0.957 60 S CB -0.254 62.921 63.200 -0.042 0.000 0.773 60 S HN 0.378 nan 8.310 nan 0.000 0.507 61 K N 1.268 121.659 120.400 -0.015 0.000 2.209 61 K HA 0.103 4.424 4.320 0.000 0.000 0.204 61 K C 2.150 178.750 176.600 0.000 0.000 1.048 61 K CA 1.238 57.518 56.287 -0.012 0.000 0.940 61 K CB -0.296 32.197 32.500 -0.011 0.000 0.729 61 K HN 0.558 nan 8.250 nan 0.000 0.451 62 A N 0.208 123.041 122.820 0.022 0.000 2.197 62 A HA 0.464 4.784 4.320 0.000 0.000 0.210 62 A C 0.501 178.113 177.584 0.047 0.000 1.180 62 A CA 0.410 52.485 52.037 0.063 0.000 0.846 62 A CB 0.514 19.584 19.000 0.116 0.000 0.884 62 A HN 0.207 nan 8.150 nan 0.000 0.487 63 A N -0.576 122.234 122.820 -0.016 0.000 2.608 63 A HA 0.545 4.865 4.320 0.000 0.000 0.292 63 A C -1.387 176.105 177.584 -0.154 0.000 1.066 63 A CA -0.638 51.361 52.037 -0.065 0.000 0.676 63 A CB 0.443 19.469 19.000 0.042 0.000 1.277 63 A HN 0.047 nan 8.150 nan 0.000 0.413 64 N N 1.222 119.771 118.700 -0.251 0.000 2.401 64 N HA 0.274 5.014 4.740 0.000 0.000 0.255 64 N C 0.464 175.619 175.510 -0.591 0.000 1.110 64 N CA -0.214 52.588 53.050 -0.414 0.000 0.949 64 N CB 0.320 38.508 38.487 -0.498 0.000 1.110 64 N HN 0.689 nan 8.380 nan 0.000 0.490 65 I N 0.784 121.103 120.570 -0.418 0.000 3.941 65 I HA 0.239 4.409 4.170 0.000 0.000 0.335 65 I C -0.504 175.540 176.117 -0.121 0.000 1.402 65 I CA -0.496 60.651 61.300 -0.255 0.000 1.112 65 I CB -0.306 37.620 38.000 -0.123 0.000 1.043 65 I HN 0.225 nan 8.210 nan 0.000 0.395 66 Y N 1.292 121.636 120.300 0.073 0.000 3.721 66 Y HA -0.293 4.258 4.550 0.001 0.000 0.218 66 Y C 0.477 176.467 175.900 0.151 0.000 1.188 66 Y CA 0.879 59.066 58.100 0.146 0.000 1.607 66 Y CB -2.964 35.662 38.460 0.277 0.000 1.496 66 Y HN 0.616 nan 8.280 nan 0.000 0.626 67 D N -2.636 117.837 120.400 0.122 0.000 2.811 67 D HA -0.178 4.462 4.640 0.000 0.000 0.231 67 D C 0.746 177.064 176.300 0.030 0.000 1.157 67 D CA 1.120 55.168 54.000 0.079 0.000 0.716 67 D CB -0.973 39.898 40.800 0.118 0.000 1.077 67 D HN 0.779 nan 8.370 nan 0.000 0.428 68 A N 0.792 123.530 122.820 -0.137 0.000 2.498 68 A HA 0.313 4.633 4.320 0.000 0.000 0.239 68 A C -0.532 176.903 177.584 -0.249 0.000 1.068 68 A CA -0.538 51.191 52.037 -0.513 0.000 0.766 68 A CB 0.491 18.995 19.000 -0.826 0.000 1.003 68 A HN -0.001 nan 8.150 nan 0.000 0.497 69 P HA 0.081 nan 4.420 nan 0.000 0.240 69 P C -0.131 177.111 177.300 -0.097 0.000 1.190 69 P CA 0.539 63.589 63.100 -0.084 0.000 0.781 69 P CB 0.232 31.926 31.700 -0.010 0.000 0.931 70 L N -0.187 120.941 121.223 -0.159 0.000 2.455 70 L HA 0.768 5.109 4.340 0.000 0.000 0.264 70 L C -1.875 174.894 176.870 -0.168 0.000 0.968 70 L CA -0.983 53.776 54.840 -0.135 0.000 0.827 70 L CB 1.854 43.840 42.059 -0.121 0.000 1.317 70 L HN -0.161 nan 8.230 nan 0.000 0.407 71 A N 5.420 128.154 122.820 -0.144 0.000 2.475 71 A HA 0.851 5.172 4.320 0.000 0.000 0.301 71 A C -1.348 176.135 177.584 -0.169 0.000 1.059 71 A CA -0.513 51.426 52.037 -0.163 0.000 0.710 71 A CB 1.632 20.535 19.000 -0.161 0.000 1.288 71 A HN 0.602 nan 8.150 nan 0.000 0.408 72 I N 2.157 122.611 120.570 -0.194 0.000 2.410 72 I HA 0.268 4.438 4.170 0.000 0.000 0.286 72 I C -0.885 175.074 176.117 -0.264 0.000 1.009 72 I CA -0.704 60.470 61.300 -0.209 0.000 1.111 72 I CB 1.739 39.630 38.000 -0.181 0.000 1.262 72 I HN 0.580 nan 8.210 nan 0.000 0.443 73 L N 8.890 129.926 121.223 -0.312 0.000 2.315 73 L HA 0.377 4.717 4.340 0.000 0.000 0.283 73 L C -0.508 176.195 176.870 -0.279 0.000 1.089 73 L CA 0.074 54.691 54.840 -0.370 0.000 0.833 73 L CB 0.999 42.735 42.059 -0.538 0.000 1.170 73 L HN 0.325 nan 8.230 nan 0.000 0.442 74 V N 5.561 125.330 119.914 -0.241 0.000 2.328 74 V HA 0.355 4.475 4.120 0.000 0.000 0.278 74 V C 0.087 176.117 176.094 -0.107 0.000 1.021 74 V CA -0.523 61.676 62.300 -0.167 0.000 0.838 74 V CB 0.691 32.411 31.823 -0.172 0.000 0.999 74 V HN 0.895 nan 8.190 nan 0.000 0.447 75 C N 3.474 122.722 119.300 -0.087 0.000 2.358 75 C HA 0.930 5.390 4.460 0.000 0.000 0.354 75 C C 0.956 175.939 174.990 -0.012 0.000 1.183 75 C CA -0.572 58.423 59.018 -0.039 0.000 2.150 75 C CB 1.358 29.070 27.740 -0.047 0.000 2.361 75 C HN 1.011 nan 8.230 nan 0.000 0.535 76 G N 0.361 109.171 108.800 0.016 0.000 2.495 76 G HA2 0.518 4.478 3.960 0.000 0.000 0.318 76 G HA3 0.518 4.478 3.960 0.000 0.000 0.318 76 G C -1.656 173.258 174.900 0.024 0.000 1.257 76 G CA 0.002 45.116 45.100 0.023 0.000 0.962 76 G HN 0.696 nan 8.290 nan 0.000 0.483 77 D N 1.248 121.661 120.400 0.021 0.000 2.396 77 D HA 0.124 4.765 4.640 0.000 0.000 0.225 77 D C 1.426 177.742 176.300 0.026 0.000 1.121 77 D CA -0.583 53.429 54.000 0.020 0.000 0.853 77 D CB 1.361 42.170 40.800 0.014 0.000 1.043 77 D HN 0.524 nan 8.370 nan 0.000 0.500 78 K N 2.246 122.661 120.400 0.024 0.000 2.439 78 K HA -0.043 4.277 4.320 0.000 0.000 0.197 78 K C 0.143 176.751 176.600 0.014 0.000 1.041 78 K CA 0.545 56.845 56.287 0.022 0.000 0.970 78 K CB 0.401 32.913 32.500 0.019 0.000 0.773 78 K HN 0.103 nan 8.250 nan 0.000 0.479 79 D N 1.361 121.769 120.400 0.013 0.000 2.347 79 D HA 0.011 4.651 4.640 0.000 0.000 0.213 79 D C 1.183 177.491 176.300 0.014 0.000 0.985 79 D CA 0.761 54.766 54.000 0.009 0.000 0.879 79 D CB 0.396 41.201 40.800 0.007 0.000 0.919 79 D HN 0.328 nan 8.370 nan 0.000 0.526 80 K N -0.212 120.202 120.400 0.024 0.000 2.329 80 K HA 0.115 4.435 4.320 0.000 0.000 0.198 80 K C 0.680 177.316 176.600 0.059 0.000 1.085 80 K CA -0.105 56.203 56.287 0.035 0.000 0.961 80 K CB 0.951 33.470 32.500 0.031 0.000 0.971 80 K HN -0.112 nan 8.250 nan 0.000 0.502 81 V N 1.692 121.644 119.914 0.063 0.000 2.901 81 V HA -0.104 4.016 4.120 0.000 0.000 0.307 81 V C -0.630 175.550 176.094 0.144 0.000 1.084 81 V CA -0.043 62.320 62.300 0.104 0.000 1.184 81 V CB 0.339 32.215 31.823 0.088 0.000 0.941 81 V HN 0.270 nan 8.190 nan 0.000 0.493 82 W N 5.452 126.755 121.300 0.005 0.000 2.190 82 W HA 0.389 5.049 4.660 0.001 0.000 0.330 82 W C 0.066 176.591 176.519 0.010 0.000 1.299 82 W CA -0.007 57.342 57.345 0.005 0.000 1.215 82 W CB 0.637 30.101 29.460 0.007 0.000 1.147 82 W HN 0.618 nan 8.180 nan 0.000 0.563 83 T N 7.187 121.361 114.554 -0.633 0.000 2.786 83 T HA 0.268 4.618 4.350 0.000 0.000 0.283 83 T C -0.471 173.528 174.700 -1.168 0.000 0.992 83 T CA -0.816 60.916 62.100 -0.613 0.000 0.954 83 T CB 1.000 69.651 68.868 -0.363 0.000 0.934 83 T HN 0.430 nan 8.240 nan 0.000 0.440 84 R N 4.036 124.047 120.500 -0.815 0.000 2.401 84 R HA 0.188 4.529 4.340 0.000 0.000 0.299 84 R C -1.854 174.212 176.300 -0.389 0.000 1.064 84 R CA -1.516 54.160 56.100 -0.706 0.000 1.000 84 R CB 0.443 30.737 30.300 -0.010 0.000 0.973 84 R HN 0.281 nan 8.270 nan 0.000 0.438 85 P HA -0.133 nan 4.420 nan 0.000 0.218 85 P C 0.301 177.439 177.300 -0.270 0.000 1.149 85 P CA 1.215 64.102 63.100 -0.354 0.000 0.817 85 P CB 0.069 31.510 31.700 -0.431 0.000 0.785 86 F N 0.820 120.745 119.950 -0.042 0.000 2.102 86 F HA -0.141 4.386 4.527 0.000 0.000 0.298 86 F C 1.662 177.446 175.800 -0.027 0.000 1.105 86 F CA 1.842 59.833 58.000 -0.016 0.000 1.239 86 F CB -0.725 38.283 39.000 0.014 0.000 0.991 86 F HN 0.096 nan 8.300 nan 0.000 0.474 87 D N -3.136 117.354 120.400 0.151 0.000 2.516 87 D HA 0.181 4.821 4.640 0.000 0.000 0.241 87 D C 1.512 177.822 176.300 0.017 0.000 1.246 87 D CA 0.693 54.742 54.000 0.082 0.000 0.808 87 D CB -0.205 40.652 40.800 0.095 0.000 1.147 87 D HN 0.259 nan 8.370 nan 0.000 0.527 88 G N 1.574 110.355 108.800 -0.031 0.000 2.153 88 G HA2 -0.380 3.580 3.960 0.000 0.000 0.252 88 G HA3 -0.380 3.580 3.960 0.000 0.000 0.252 88 G C 0.188 175.054 174.900 -0.056 0.000 0.994 88 G CA 0.479 45.535 45.100 -0.074 0.000 0.698 88 G HN 0.644 nan 8.290 nan 0.000 0.521 89 K N 0.661 121.050 120.400 -0.018 0.000 2.451 89 K HA 0.331 4.652 4.320 0.000 0.000 0.280 89 K C 0.655 177.262 176.600 0.012 0.000 1.020 89 K CA 0.153 56.452 56.287 0.020 0.000 1.008 89 K CB 0.217 32.760 32.500 0.072 0.000 0.917 89 K HN 0.460 nan 8.250 nan 0.000 0.478 90 Q N 3.737 123.556 119.800 0.031 0.000 2.235 90 Q HA 0.214 4.554 4.340 0.000 0.000 0.256 90 Q C 0.224 176.291 176.000 0.112 0.000 0.951 90 Q CA -0.583 55.253 55.803 0.055 0.000 0.890 90 Q CB 1.476 30.232 28.738 0.030 0.000 1.279 90 Q HN 0.644 nan 8.270 nan 0.000 0.444 91 L N 1.587 122.909 121.223 0.165 0.000 2.645 91 L HA 0.030 4.370 4.340 0.000 0.000 0.234 91 L C 1.344 178.282 176.870 0.113 0.000 1.165 91 L CA 0.119 55.057 54.840 0.162 0.000 0.944 91 L CB -0.382 41.802 42.059 0.207 0.000 1.149 91 L HN 0.770 nan 8.230 nan 0.000 0.446 92 T N -0.839 113.772 114.554 0.094 0.000 2.684 92 T HA -0.198 4.152 4.350 0.000 0.000 0.267 92 T C 1.336 176.086 174.700 0.085 0.000 1.036 92 T CA 1.671 63.819 62.100 0.079 0.000 1.148 92 T CB -0.087 68.822 68.868 0.067 0.000 0.863 92 T HN 0.324 nan 8.240 nan 0.000 0.436 93 D N 0.545 121.000 120.400 0.090 0.000 2.183 93 D HA 0.079 4.720 4.640 0.000 0.000 0.203 93 D C 2.044 178.413 176.300 0.115 0.000 0.969 93 D CA 0.481 54.545 54.000 0.107 0.000 0.842 93 D CB -0.271 40.587 40.800 0.096 0.000 0.957 93 D HN 0.381 nan 8.370 nan 0.000 0.484 94 I N 0.806 121.434 120.570 0.096 0.000 2.162 94 I HA -0.201 3.970 4.170 0.000 0.000 0.238 94 I C 1.872 178.038 176.117 0.082 0.000 1.076 94 I CA 0.926 62.279 61.300 0.088 0.000 1.353 94 I CB -0.090 37.956 38.000 0.076 0.000 1.063 94 I HN -0.156 nan 8.210 nan 0.000 0.408 95 D N 0.736 121.176 120.400 0.067 0.000 2.104 95 D HA -0.180 4.460 4.640 0.000 0.000 0.194 95 D C 2.296 178.618 176.300 0.037 0.000 0.994 95 D CA 2.287 56.310 54.000 0.039 0.000 0.830 95 D CB -0.494 40.328 40.800 0.037 0.000 0.959 95 D HN 0.397 nan 8.370 nan 0.000 0.452 96 T N -1.907 112.682 114.554 0.058 0.000 2.915 96 T HA -0.048 4.302 4.350 0.000 0.000 0.269 96 T C 2.100 176.852 174.700 0.087 0.000 1.071 96 T CA 1.282 63.410 62.100 0.047 0.000 1.132 96 T CB -0.219 68.681 68.868 0.053 0.000 0.878 96 T HN -0.098 nan 8.240 nan 0.000 0.479 97 S N 1.195 117.004 115.700 0.182 0.000 2.395 97 S HA 0.210 4.680 4.470 0.000 0.000 0.225 97 S C 1.926 176.710 174.600 0.306 0.000 1.027 97 S CA 0.598 59.018 58.200 0.366 0.000 0.965 97 S CB -0.385 63.046 63.200 0.385 0.000 0.812 97 S HN 0.482 nan 8.310 nan 0.000 0.482 98 I N 1.177 121.842 120.570 0.158 0.000 2.179 98 I HA -0.153 4.018 4.170 0.000 0.000 0.242 98 I C 2.187 178.329 176.117 0.042 0.000 1.088 98 I CA 0.913 62.278 61.300 0.108 0.000 1.357 98 I CB -0.491 37.508 38.000 -0.001 0.000 1.051 98 I HN 0.131 nan 8.210 nan 0.000 0.409 99 V N 0.586 120.481 119.914 -0.032 0.000 2.287 99 V HA -0.301 3.819 4.120 0.000 0.000 0.248 99 V C 2.511 178.590 176.094 -0.025 0.000 1.053 99 V CA 2.588 64.843 62.300 -0.074 0.000 1.027 99 V CB -0.958 30.820 31.823 -0.076 0.000 0.646 99 V HN 0.489 nan 8.190 nan 0.000 0.447 100 T N -0.691 113.823 114.554 -0.066 0.000 2.777 100 T HA -0.209 4.141 4.350 0.000 0.000 0.266 100 T C 1.713 176.360 174.700 -0.088 0.000 1.040 100 T CA 1.749 63.691 62.100 -0.263 0.000 1.141 100 T CB -0.367 68.047 68.868 -0.756 0.000 0.868 100 T HN 0.565 nan 8.240 nan 0.000 0.444 101 D N 0.160 120.702 120.400 0.237 0.000 2.097 101 D HA -0.085 4.556 4.640 0.000 0.000 0.195 101 D C 0.956 177.429 176.300 0.288 0.000 0.989 101 D CA 0.925 55.171 54.000 0.410 0.000 0.827 101 D CB -0.180 40.887 40.800 0.445 0.000 0.966 101 D HN 0.387 nan 8.370 nan 0.000 0.456 106 Q N 1.841 121.656 119.800 0.024 0.000 2.084 106 Q HA -0.056 4.284 4.340 0.000 0.000 0.202 106 Q C 2.083 178.083 176.000 0.001 0.000 0.978 106 Q CA 2.593 58.406 55.803 0.016 0.000 0.844 106 Q CB -0.158 28.595 28.738 0.025 0.000 0.898 106 Q HN 0.481 nan 8.270 nan 0.000 0.426 107 A N -0.579 122.235 122.820 -0.010 0.000 1.883 107 A HA -0.229 4.091 4.320 0.000 0.000 0.217 107 A C 2.325 179.889 177.584 -0.034 0.000 1.186 107 A CA 2.196 54.213 52.037 -0.034 0.000 0.624 107 A CB -1.246 17.723 19.000 -0.052 0.000 0.822 107 A HN 0.530 nan 8.150 nan 0.000 0.444 108 T N -0.546 113.992 114.554 -0.027 0.000 2.720 108 T HA -0.180 4.171 4.350 0.000 0.000 0.268 108 T C 1.838 176.533 174.700 -0.009 0.000 1.037 108 T CA 1.552 63.636 62.100 -0.026 0.000 1.144 108 T CB -0.276 68.575 68.868 -0.030 0.000 0.864 108 T HN 0.716 nan 8.240 nan 0.000 0.444 109 E N 0.708 120.904 120.200 -0.007 0.000 2.153 109 E HA -0.081 4.269 4.350 0.000 0.000 0.194 109 E C 1.563 178.173 176.600 0.017 0.000 0.988 109 E CA 0.734 57.137 56.400 0.004 0.000 0.811 109 E CB -0.166 29.538 29.700 0.007 0.000 0.746 109 E HN 0.471 nan 8.360 nan 0.000 0.466 110 L N -0.431 120.801 121.223 0.016 0.000 2.612 110 L HA 0.198 4.539 4.340 0.000 0.000 0.230 110 L C 1.346 178.249 176.870 0.055 0.000 1.140 110 L CA 0.392 55.250 54.840 0.031 0.000 0.896 110 L CB 0.155 42.226 42.059 0.020 0.000 1.065 110 L HN 0.374 nan 8.230 nan 0.000 0.447 111 G N 0.356 109.185 108.800 0.048 0.000 2.159 111 G HA2 -0.268 3.692 3.960 0.000 0.000 0.256 111 G HA3 -0.268 3.692 3.960 0.000 0.000 0.256 111 G C 0.152 175.077 174.900 0.041 0.000 0.977 111 G CA -0.251 44.903 45.100 0.089 0.000 0.652 111 G HN 0.240 nan 8.290 nan 0.000 0.531 112 L N 0.879 122.054 121.223 -0.081 0.000 2.305 112 L HA 0.680 5.021 4.340 0.000 0.000 0.281 112 L C 1.112 177.894 176.870 -0.147 0.000 1.085 112 L CA -0.305 54.389 54.840 -0.245 0.000 0.813 112 L CB 1.379 43.293 42.059 -0.242 0.000 1.157 112 L HN 0.310 nan 8.230 nan 0.000 0.436 113 A N 2.932 125.664 122.820 -0.146 0.000 2.332 113 A HA 0.671 4.991 4.320 0.000 0.000 0.258 113 A C 0.123 177.685 177.584 -0.038 0.000 1.087 113 A CA -0.058 51.891 52.037 -0.147 0.000 0.802 113 A CB 0.672 19.576 19.000 -0.161 0.000 1.042 113 A HN 0.784 nan 8.150 nan 0.000 0.489 114 S N -1.064 114.582 115.700 -0.090 0.000 2.588 114 S HA 0.684 5.154 4.470 0.000 0.000 0.269 114 S C -1.200 173.435 174.600 0.057 0.000 1.157 114 S CA -0.239 57.983 58.200 0.038 0.000 0.824 114 S CB 1.200 64.390 63.200 -0.016 0.000 1.126 114 S HN 2.074 nan 8.310 nan 0.000 0.464 115 V N 1.576 121.578 119.914 0.147 0.000 2.969 115 V HA 0.607 4.727 4.120 0.000 0.000 0.304 115 V C -1.813 174.424 176.094 0.239 0.000 1.192 115 V CA -0.501 61.909 62.300 0.183 0.000 0.962 115 V CB 1.915 33.862 31.823 0.208 0.000 1.045 115 V HN 1.028 nan 8.190 nan 0.000 0.428 116 W N 6.439 127.786 121.300 0.079 0.000 2.316 116 W HA 0.671 5.331 4.660 0.000 0.000 0.311 116 W C -1.267 175.333 176.519 0.135 0.000 1.217 116 W CA -0.367 57.032 57.345 0.089 0.000 1.199 116 W CB 1.572 31.077 29.460 0.076 0.000 1.202 116 W HN 0.450 nan 8.180 nan 0.000 0.528 117 V N 7.354 127.548 119.914 0.467 0.000 2.443 117 V HA 0.167 4.287 4.120 0.000 0.000 0.293 117 V C 0.137 176.562 176.094 0.551 0.000 1.021 117 V CA -0.457 62.108 62.300 0.442 0.000 0.848 117 V CB 1.205 33.209 31.823 0.302 0.000 0.998 117 V HN 0.740 nan 8.190 nan 0.000 0.424 118 C N 3.845 123.434 119.300 0.481 0.000 3.392 118 C HA 0.190 4.651 4.460 0.000 0.000 0.301 118 C C 0.744 175.766 174.990 0.054 0.000 1.354 118 C CA -0.369 58.831 59.018 0.303 0.000 1.732 118 C CB -0.340 27.519 27.740 0.199 0.000 2.269 118 C HN 0.773 nan 8.230 nan 0.000 0.673 119 Y N 4.060 124.397 120.300 0.061 0.000 2.636 119 Y HA 0.475 5.026 4.550 0.000 0.000 0.334 119 Y C -0.347 175.601 175.900 0.081 0.000 1.286 119 Y CA -1.742 56.351 58.100 -0.010 0.000 1.688 119 Y CB -1.166 37.322 38.460 0.047 0.000 1.662 119 Y HN 0.405 nan 8.280 nan 0.000 0.465 120 F N 1.004 121.098 119.950 0.239 0.000 2.603 120 F HA 0.460 4.987 4.527 0.000 0.000 0.317 120 F C -0.483 175.384 175.800 0.111 0.000 1.066 120 F CA -1.635 56.420 58.000 0.091 0.000 0.941 120 F CB 0.851 39.886 39.000 0.059 0.000 1.291 120 F HN 0.055 nan 8.300 nan 0.000 0.472 121 N N 3.696 122.577 118.700 0.301 0.000 2.399 121 N HA 0.220 4.961 4.740 0.000 0.000 0.259 121 N C -1.803 173.911 175.510 0.339 0.000 1.160 121 N CA -2.176 51.003 53.050 0.215 0.000 0.946 121 N CB 0.963 39.532 38.487 0.135 0.000 1.156 121 N HN 0.420 nan 8.380 nan 0.000 0.489 122 P HA -0.044 nan 4.420 nan 0.000 0.219 122 P C 0.307 177.738 177.300 0.219 0.000 1.150 122 P CA 0.947 64.267 63.100 0.366 0.000 0.814 122 P CB 0.570 32.410 31.700 0.233 0.000 0.787 123 D N -0.391 120.098 120.400 0.148 0.000 2.183 123 D HA -0.026 4.614 4.640 0.000 0.000 0.203 123 D C 2.120 178.479 176.300 0.097 0.000 0.969 123 D CA 0.659 54.721 54.000 0.103 0.000 0.842 123 D CB -0.618 40.226 40.800 0.073 0.000 0.957 123 D HN 0.194 nan 8.370 nan 0.000 0.484 124 I N 0.748 121.382 120.570 0.107 0.000 2.179 124 I HA -0.222 3.948 4.170 0.000 0.000 0.242 124 I C 2.142 178.326 176.117 0.112 0.000 1.088 124 I CA 0.591 61.944 61.300 0.087 0.000 1.357 124 I CB -0.117 37.930 38.000 0.078 0.000 1.051 124 I HN -0.005 nan 8.210 nan 0.000 0.409 125 I N 0.798 121.462 120.570 0.157 0.000 2.208 125 I HA -0.310 3.861 4.170 0.000 0.000 0.245 125 I C 2.697 178.940 176.117 0.209 0.000 1.097 125 I CA 1.612 63.026 61.300 0.190 0.000 1.363 125 I CB -1.212 36.807 38.000 0.032 0.000 1.051 125 I HN 0.338 nan 8.210 nan 0.000 0.413 126 R N 0.992 121.577 120.500 0.142 0.000 2.081 126 R HA -0.225 4.115 4.340 0.000 0.000 0.235 126 R C 2.269 178.623 176.300 0.090 0.000 1.131 126 R CA 1.951 58.119 56.100 0.114 0.000 0.960 126 R CB -0.191 30.164 30.300 0.091 0.000 0.856 126 R HN 0.435 nan 8.270 nan 0.000 0.436 127 E N 0.021 120.259 120.200 0.063 0.000 2.047 127 E HA -0.189 4.162 4.350 0.000 0.000 0.191 127 E C 1.639 178.223 176.600 -0.026 0.000 0.987 127 E CA 1.199 57.611 56.400 0.019 0.000 0.799 127 E CB 0.101 29.806 29.700 0.009 0.000 0.752 127 E HN 0.316 nan 8.360 nan 0.000 0.449 128 E N -0.252 119.914 120.200 -0.056 0.000 2.153 128 E HA -0.154 4.196 4.350 0.000 0.000 0.194 128 E C 1.410 177.722 176.600 -0.480 0.000 0.988 128 E CA 0.927 57.168 56.400 -0.265 0.000 0.811 128 E CB -0.102 29.397 29.700 -0.335 0.000 0.746 128 E HN 0.376 nan 8.360 nan 0.000 0.466 129 F N 0.378 120.308 119.950 -0.034 0.000 2.641 129 F HA 0.168 4.695 4.527 0.000 0.000 0.302 129 F C 0.589 176.372 175.800 -0.028 0.000 1.098 129 F CA -0.148 57.829 58.000 -0.038 0.000 1.318 129 F CB 0.214 39.181 39.000 -0.056 0.000 1.035 129 F HN -0.294 nan 8.300 nan 0.000 0.551 130 S N 1.387 117.124 115.700 0.062 0.000 3.631 130 S HA -0.205 4.266 4.470 0.000 0.000 0.366 130 S C 0.166 174.802 174.600 0.060 0.000 0.993 130 S CA -0.027 58.197 58.200 0.040 0.000 1.167 130 S CB -1.953 61.256 63.200 0.014 0.000 0.909 130 S HN 0.262 nan 8.310 nan 0.000 0.478 131 L N 2.007 123.278 121.223 0.079 0.000 2.410 131 L HA 0.262 4.602 4.340 0.000 0.000 0.273 131 L C -1.075 175.820 176.870 0.041 0.000 1.144 131 L CA -1.557 53.319 54.840 0.061 0.000 0.863 131 L CB -0.101 41.996 42.059 0.062 0.000 1.140 131 L HN 0.124 nan 8.230 nan 0.000 0.463 132 P HA 0.079 nan 4.420 nan 0.000 0.273 132 P C -0.218 177.097 177.300 0.025 0.000 1.250 132 P CA -0.435 62.679 63.100 0.024 0.000 0.793 132 P CB 0.928 32.639 31.700 0.018 0.000 1.011 133 D N -0.217 120.196 120.400 0.022 0.000 2.264 133 D HA -0.128 4.512 4.640 0.000 0.000 0.208 133 D C 1.526 177.839 176.300 0.022 0.000 0.966 133 D CA 0.987 55.001 54.000 0.023 0.000 0.864 133 D CB -0.430 40.381 40.800 0.018 0.000 0.933 133 D HN 0.494 nan 8.370 nan 0.000 0.499 134 N N 0.503 119.214 118.700 0.019 0.000 2.494 134 N HA -0.106 4.634 4.740 0.000 0.000 0.182 134 N C 0.398 175.921 175.510 0.021 0.000 1.076 134 N CA 0.193 53.253 53.050 0.017 0.000 0.908 134 N CB 0.070 38.565 38.487 0.013 0.000 0.967 134 N HN 0.206 nan 8.380 nan 0.000 0.449 135 L N 1.071 122.307 121.223 0.023 0.000 2.275 135 L HA 0.342 4.682 4.340 0.000 0.000 0.288 135 L C 0.121 177.011 176.870 0.034 0.000 1.046 135 L CA -0.457 54.396 54.840 0.023 0.000 0.805 135 L CB 1.584 43.652 42.059 0.014 0.000 1.193 135 L HN 0.114 nan 8.230 nan 0.000 0.426 136 E N 6.083 126.308 120.200 0.041 0.000 2.158 136 E HA 0.370 4.721 4.350 0.000 0.000 0.271 136 E C -2.475 174.168 176.600 0.073 0.000 0.911 136 E CA -2.075 54.364 56.400 0.065 0.000 0.767 136 E CB 2.032 31.776 29.700 0.072 0.000 1.120 136 E HN 0.234 nan 8.360 nan 0.000 0.405 137 P HA 0.049 nan 4.420 nan 0.000 0.276 137 P C 0.074 177.534 177.300 0.266 0.000 1.243 137 P CA -0.076 63.074 63.100 0.083 0.000 0.768 137 P CB 1.045 32.753 31.700 0.013 0.000 0.856 138 I N 1.554 122.247 120.570 0.206 0.000 3.132 138 I HA 0.187 4.358 4.170 0.000 0.000 0.255 138 I C 0.738 177.094 176.117 0.397 0.000 1.118 138 I CA 0.970 62.440 61.300 0.283 0.000 1.463 138 I CB -0.748 37.353 38.000 0.168 0.000 1.356 138 I HN 0.319 nan 8.210 nan 0.000 0.463 139 N N 0.963 119.777 118.700 0.191 0.000 2.229 139 N HA 0.539 5.279 4.740 0.000 0.000 0.298 139 N C -0.936 174.493 175.510 -0.136 0.000 1.114 139 N CA -0.341 52.778 53.050 0.115 0.000 0.776 139 N CB 3.179 41.551 38.487 -0.192 0.000 1.501 139 N HN -0.045 nan 8.380 nan 0.000 0.474 140 I N 1.523 122.018 120.570 -0.125 0.000 2.389 140 I HA 0.273 4.443 4.170 0.000 0.000 0.288 140 I C -0.804 175.177 176.117 -0.228 0.000 0.999 140 I CA -0.845 60.320 61.300 -0.226 0.000 1.129 140 I CB 1.833 39.711 38.000 -0.203 0.000 1.288 140 I HN 0.188 nan 8.210 nan 0.000 0.444 141 L N 8.159 129.214 121.223 -0.281 0.000 2.265 141 L HA 0.561 4.901 4.340 0.000 0.000 0.289 141 L C -0.696 176.078 176.870 -0.160 0.000 1.033 141 L CA 0.036 54.727 54.840 -0.249 0.000 0.814 141 L CB 0.734 42.606 42.059 -0.312 0.000 1.203 141 L HN 0.465 nan 8.230 nan 0.000 0.423 145 Y N 0.553 121.009 120.300 0.261 0.000 2.364 145 Y HA 0.597 5.148 4.550 0.000 0.000 0.340 145 Y C 0.251 176.192 175.900 0.068 0.000 0.975 145 Y CA -0.727 57.453 58.100 0.133 0.000 1.089 145 Y CB 2.153 40.667 38.460 0.090 0.000 1.192 145 Y HN 0.627 nan 8.280 nan 0.000 0.454 146 E N 0.929 121.205 120.200 0.127 0.000 2.415 146 E HA 0.063 4.413 4.350 0.000 0.000 0.263 146 E C 0.531 177.159 176.600 0.047 0.000 0.995 146 E CA 0.460 56.861 56.400 0.001 0.000 0.915 146 E CB 0.822 30.570 29.700 0.079 0.000 0.951 146 E HN 0.612 nan 8.360 nan 0.000 0.449 147 S N 3.434 119.134 115.700 0.001 0.000 2.503 147 S HA 0.181 4.651 4.470 0.000 0.000 0.215 147 S C 0.574 175.179 174.600 0.010 0.000 1.003 147 S CA 0.033 58.250 58.200 0.028 0.000 0.910 147 S CB 0.259 63.483 63.200 0.039 0.000 0.790 147 S HN 0.421 nan 8.310 nan 0.000 0.514 148 K N 0.255 120.649 120.400 -0.010 0.000 1.908 148 K HA 0.560 4.880 4.320 0.000 0.000 0.286 148 K C -0.772 175.811 176.600 -0.029 0.000 0.951 148 K CA -0.867 55.409 56.287 -0.018 0.000 0.966 148 K CB 0.291 32.776 32.500 -0.025 0.000 3.230 148 K HN 0.048 nan 8.250 nan 0.000 1.118 149 I N 3.933 124.472 120.570 -0.053 0.000 2.315 149 I HA 0.229 4.399 4.170 0.000 0.000 0.291 149 I C -2.205 173.818 176.117 -0.156 0.000 1.006 149 I CA -2.164 59.085 61.300 -0.085 0.000 1.265 149 I CB 1.014 38.962 38.000 -0.087 0.000 1.387 149 I HN 0.239 nan 8.210 nan 0.000 0.475 150 P HA 0.168 nan 4.420 nan 0.000 0.272 150 P C -0.592 176.287 177.300 -0.701 0.000 1.223 150 P CA -0.393 62.383 63.100 -0.540 0.000 0.784 150 P CB 0.534 32.040 31.700 -0.323 0.000 0.923 151 E N -0.082 119.384 120.200 -1.225 0.000 2.390 151 E HA 0.188 4.538 4.350 0.000 0.000 0.261 151 E C 0.233 176.562 176.600 -0.451 0.000 1.076 151 E CA -0.208 55.800 56.400 -0.653 0.000 0.905 151 E CB 0.373 29.785 29.700 -0.479 0.000 0.984 151 E HN 0.295 nan 8.360 nan 0.000 0.427 152 S N 1.914 117.459 115.700 -0.258 0.000 2.548 152 S HA 0.110 4.580 4.470 0.000 0.000 0.277 152 S C -1.808 172.736 174.600 -0.093 0.000 1.315 152 S CA -1.517 56.591 58.200 -0.153 0.000 1.050 152 S CB 0.621 63.754 63.200 -0.112 0.000 0.918 152 S HN 0.239 nan 8.310 nan 0.000 0.497 153 P HA -0.001 nan 4.420 nan 0.000 0.225 153 P C 0.086 177.466 177.300 0.133 0.000 1.148 153 P CA 0.866 64.016 63.100 0.082 0.000 0.779 153 P CB 0.090 31.823 31.700 0.056 0.000 0.780 154 E N -1.051 119.180 120.200 0.052 0.000 2.444 154 E HA 0.029 4.379 4.350 0.000 0.000 0.191 154 E C 1.678 178.294 176.600 0.026 0.000 1.041 154 E CA -0.104 56.337 56.400 0.068 0.000 0.883 154 E CB -0.419 29.296 29.700 0.024 0.000 1.024 154 E HN 0.344 nan 8.360 nan 0.000 0.470 155 R N -0.529 119.913 120.500 -0.097 0.000 2.235 155 R HA -0.042 4.298 4.340 0.000 0.000 0.213 155 R C 0.649 176.833 176.300 -0.192 0.000 1.059 155 R CA 0.982 56.968 56.100 -0.190 0.000 0.997 155 R CB -0.404 29.724 30.300 -0.286 0.000 0.884 155 R HN 0.286 nan 8.270 nan 0.000 0.462 156 H N 1.073 120.136 119.070 -0.011 0.000 2.457 156 H HA -0.059 4.497 4.556 0.000 0.000 0.294 156 H C 1.772 177.097 175.328 -0.005 0.000 1.064 156 H CA 1.507 57.551 56.048 -0.006 0.000 1.330 156 H CB -0.030 29.730 29.762 -0.003 0.000 1.395 156 H HN 0.381 nan 8.280 nan 0.000 0.541 157 E N 1.306 121.561 120.200 0.091 0.000 2.130 157 E HA -0.186 4.165 4.350 0.000 0.000 0.196 157 E C 1.436 178.048 176.600 0.019 0.000 0.998 157 E CA 1.499 57.927 56.400 0.046 0.000 0.806 157 E CB 0.125 29.843 29.700 0.029 0.000 0.738 157 E HN 0.446 nan 8.360 nan 0.000 0.459 158 K N -1.425 118.972 120.400 -0.005 0.000 2.284 158 K HA 0.055 4.376 4.320 0.000 0.000 0.198 158 K C 1.663 178.249 176.600 -0.024 0.000 1.048 158 K CA 1.237 57.513 56.287 -0.019 0.000 0.987 158 K CB 0.514 32.993 32.500 -0.034 0.000 0.800 158 K HN 0.202 nan 8.250 nan 0.000 0.486 159 T N -1.256 113.276 114.554 -0.036 0.000 3.054 159 T HA 0.244 4.595 4.350 0.000 0.000 0.255 159 T C 0.476 175.178 174.700 0.004 0.000 1.035 159 T CA -0.528 61.548 62.100 -0.039 0.000 0.941 159 T CB 0.301 69.109 68.868 -0.101 0.000 1.026 159 T HN -0.179 nan 8.240 nan 0.000 0.533 160 R N 1.514 122.034 120.500 0.034 0.000 2.744 160 R HA 0.577 4.917 4.340 0.000 0.000 0.279 160 R C -0.239 176.080 176.300 0.033 0.000 0.977 160 R CA -0.722 55.407 56.100 0.048 0.000 0.906 160 R CB 1.956 32.311 30.300 0.093 0.000 1.197 160 R HN 0.240 nan 8.270 nan 0.000 0.463 161 V N -0.185 119.742 119.914 0.022 0.000 3.096 161 V HA 0.330 4.450 4.120 0.000 0.000 0.306 161 V C -1.942 174.164 176.094 0.021 0.000 1.088 161 V CA -1.351 60.959 62.300 0.016 0.000 1.129 161 V CB -0.422 31.406 31.823 0.008 0.000 1.014 161 V HN 0.547 nan 8.190 nan 0.000 0.486 162 P HA 0.147 nan 4.420 nan 0.000 0.269 162 P C 0.585 177.896 177.300 0.019 0.000 1.209 162 P CA -0.327 62.785 63.100 0.020 0.000 0.776 162 P CB 0.546 32.257 31.700 0.019 0.000 0.876 163 L N 3.178 124.414 121.223 0.022 0.000 2.081 163 L HA -0.232 4.108 4.340 0.000 0.000 0.212 163 L C 2.101 178.985 176.870 0.023 0.000 1.080 163 L CA 2.498 57.350 54.840 0.020 0.000 0.754 163 L CB -1.307 40.768 42.059 0.027 0.000 0.893 163 L HN 0.466 nan 8.230 nan 0.000 0.433 164 S N -1.645 114.075 115.700 0.034 0.000 2.442 164 S HA -0.195 4.275 4.470 0.000 0.000 0.236 164 S C 1.662 176.278 174.600 0.026 0.000 1.007 164 S CA 1.268 59.493 58.200 0.042 0.000 0.965 164 S CB -0.675 62.551 63.200 0.042 0.000 0.773 164 S HN 0.679 nan 8.310 nan 0.000 0.504 165 E N 0.829 121.038 120.200 0.016 0.000 2.435 165 E HA 0.118 4.468 4.350 0.000 0.000 0.195 165 E C 1.756 178.355 176.600 -0.002 0.000 1.029 165 E CA 1.003 57.408 56.400 0.008 0.000 0.865 165 E CB -0.128 29.575 29.700 0.006 0.000 0.833 165 E HN 0.928 nan 8.360 nan 0.000 0.510 166 I N -3.453 117.114 120.570 -0.006 0.000 4.227 166 I HA 0.187 4.358 4.170 0.000 0.000 0.334 166 I C 0.116 176.210 176.117 -0.038 0.000 1.341 166 I CA -0.216 61.072 61.300 -0.020 0.000 1.123 166 I CB 1.013 39.002 38.000 -0.019 0.000 1.097 166 I HN -0.295 nan 8.210 nan 0.000 0.399 167 V N 2.360 122.250 119.914 -0.040 0.000 2.540 167 V HA 0.603 4.723 4.120 0.000 0.000 0.302 167 V C -0.048 176.000 176.094 -0.077 0.000 1.035 167 V CA -0.201 62.042 62.300 -0.095 0.000 0.873 167 V CB 1.703 33.460 31.823 -0.110 0.000 0.992 167 V HN 0.518 nan 8.190 nan 0.000 0.428 168 S N 3.756 119.375 115.700 -0.135 0.000 2.667 168 S HA 0.808 5.278 4.470 0.000 0.000 0.292 168 S C -1.522 172.951 174.600 -0.212 0.000 1.126 168 S CA -0.788 57.379 58.200 -0.054 0.000 0.881 168 S CB 1.784 64.988 63.200 0.007 0.000 1.132 168 S HN 0.393 nan 8.310 nan 0.000 0.492 169 Y N 1.413 121.710 120.300 -0.005 0.000 2.328 169 Y HA 0.480 5.030 4.550 0.000 0.000 0.337 169 Y C 0.991 176.887 175.900 -0.006 0.000 0.966 169 Y CA -0.292 57.805 58.100 -0.005 0.000 1.136 169 Y CB 1.089 39.546 38.460 -0.004 0.000 1.170 169 Y HN 0.892 nan 8.280 nan 0.000 0.470 170 E N -1.162 119.089 120.200 0.085 0.000 5.052 170 E HA -0.240 4.110 4.350 0.000 0.000 0.167 170 E C 0.375 176.990 176.600 0.025 0.000 1.146 170 E CA 1.819 58.251 56.400 0.053 0.000 2.262 170 E CB -1.318 28.423 29.700 0.069 0.000 1.785 170 E HN 0.687 nan 8.360 nan 0.000 0.455 171 T N -1.556 113.017 114.554 0.031 0.000 2.888 171 T HA 0.731 5.081 4.350 0.000 0.000 0.288 171 T C 0.883 175.589 174.700 0.009 0.000 1.063 171 T CA -0.835 61.274 62.100 0.015 0.000 1.010 171 T CB 1.866 70.746 68.868 0.019 0.000 1.214 171 T HN 0.096 nan 8.240 nan 0.000 0.533 172 L N 0.000 121.224 121.223 0.001 0.000 2.949 172 L HA 0.000 4.340 4.340 0.000 0.000 0.249 172 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 172 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 172 L HN 0.000 nan 8.230 nan 0.000 0.502