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 2h66_1_D DATA FIRST_RESID 2 DATA SEQUENCE PTYVGKEAPF FKAEAVFGDN SFGEVNLTQF IGKKYVLLYF YPLDFTFVCP DATA SEQUENCE SEIIALDKAL DAFHERNVEL LGCSVDSKYT HLAWKKTPLA KGGIGNIKHT DATA SEQUENCE LLSDITKSIS KDYNVLFDDS VSLRAFVLID MNGIVQHLLV NNLAIGRSVD DATA SEQUENCE EILRIIDAIQ HHEKYGDVC 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.281 177.300 -0.032 0.000 1.155 2 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 2 P CB 0.000 31.697 31.700 -0.004 0.000 0.726 3 T N 0.522 115.025 114.554 -0.086 0.000 2.855 3 T HA 0.225 4.575 4.350 0.000 0.000 0.314 3 T C 0.857 175.476 174.700 -0.135 0.000 1.077 3 T CA 0.198 62.176 62.100 -0.204 0.000 1.095 3 T CB 0.147 68.850 68.868 -0.275 0.000 0.987 3 T HN 0.444 nan 8.240 nan 0.000 0.546 4 Y N 1.575 121.852 120.300 -0.039 0.000 2.457 4 Y HA 0.516 5.066 4.550 0.001 0.000 0.263 4 Y C 0.508 176.403 175.900 -0.008 0.000 1.164 4 Y CA -0.870 57.206 58.100 -0.041 0.000 1.274 4 Y CB -0.521 37.877 38.460 -0.102 0.000 1.097 4 Y HN 0.160 nan 8.280 nan 0.000 0.523 5 V N 2.690 122.503 119.914 -0.168 0.000 2.529 5 V HA 0.292 4.413 4.120 0.000 0.000 0.292 5 V C 1.332 177.445 176.094 0.031 0.000 1.028 5 V CA 0.999 63.285 62.300 -0.023 0.000 1.074 5 V CB 0.233 31.996 31.823 -0.100 0.000 0.958 5 V HN 0.809 nan 8.190 nan 0.000 0.481 6 G N 3.846 112.694 108.800 0.080 0.000 2.159 6 G HA2 -0.217 3.743 3.960 0.000 0.000 0.256 6 G HA3 -0.217 3.743 3.960 0.000 0.000 0.256 6 G C 0.194 175.137 174.900 0.071 0.000 0.977 6 G CA 0.539 45.679 45.100 0.067 0.000 0.652 6 G HN 0.617 nan 8.290 nan 0.000 0.531 7 K N -0.175 120.282 120.400 0.094 0.000 2.208 7 K HA 0.507 4.828 4.320 0.000 0.000 0.240 7 K C -0.072 176.592 176.600 0.107 0.000 1.088 7 K CA -0.803 55.537 56.287 0.089 0.000 0.902 7 K CB 0.900 33.451 32.500 0.084 0.000 1.355 7 K HN 0.236 nan 8.250 nan 0.000 0.526 8 E N 0.821 121.072 120.200 0.086 0.000 2.313 8 E HA 0.244 4.594 4.350 0.000 0.000 0.276 8 E C -0.567 176.074 176.600 0.068 0.000 1.031 8 E CA -0.424 56.025 56.400 0.081 0.000 0.857 8 E CB 0.847 30.584 29.700 0.063 0.000 1.040 8 E HN 0.573 nan 8.360 nan 0.000 0.408 9 A N 4.843 127.713 122.820 0.084 0.000 2.567 9 A HA 0.194 4.514 4.320 0.000 0.000 0.240 9 A C -2.005 175.559 177.584 -0.033 0.000 1.053 9 A CA -0.804 51.252 52.037 0.030 0.000 0.755 9 A CB -0.720 18.410 19.000 0.216 0.000 0.978 9 A HN 0.457 nan 8.150 nan 0.000 0.507 10 P HA 0.098 nan 4.420 nan 0.000 0.266 10 P C -0.175 177.239 177.300 0.189 0.000 1.195 10 P CA 0.016 63.038 63.100 -0.130 0.000 0.768 10 P CB 0.213 31.660 31.700 -0.422 0.000 0.838 11 F N 5.082 125.073 119.950 0.068 0.000 2.563 11 F HA 0.329 4.856 4.527 0.000 0.000 0.363 11 F C -0.220 175.701 175.800 0.202 0.000 1.123 11 F CA 0.219 58.253 58.000 0.057 0.000 1.307 11 F CB -0.130 38.870 39.000 0.000 0.000 1.115 11 F HN 0.235 nan 8.300 nan 0.000 0.592 12 F N 3.647 123.082 119.950 -0.859 0.000 2.613 12 F HA 0.643 5.170 4.527 0.000 0.000 0.314 12 F C -1.550 173.665 175.800 -0.976 0.000 1.075 12 F CA -1.326 56.255 58.000 -0.699 0.000 0.945 12 F CB 1.624 40.476 39.000 -0.248 0.000 1.310 12 F HN 0.415 nan 8.300 nan 0.000 0.467 13 K N 2.178 122.405 120.400 -0.289 0.000 2.565 13 K HA 0.794 5.114 4.320 0.000 0.000 0.249 13 K C -1.981 174.650 176.600 0.052 0.000 0.958 13 K CA -0.699 55.508 56.287 -0.133 0.000 0.806 13 K CB 1.874 34.378 32.500 0.007 0.000 1.194 13 K HN 1.149 nan 8.250 nan 0.000 0.434 14 A N 3.700 126.568 122.820 0.081 0.000 2.515 14 A HA 0.443 4.763 4.320 0.000 0.000 0.298 14 A C -1.104 176.472 177.584 -0.013 0.000 1.059 14 A CA -0.792 51.264 52.037 0.032 0.000 0.698 14 A CB 1.147 20.156 19.000 0.015 0.000 1.289 14 A HN 0.761 nan 8.150 nan 0.000 0.404 15 E N 0.150 120.311 120.200 -0.065 0.000 2.398 15 E HA 0.478 4.828 4.350 0.000 0.000 0.263 15 E C 0.079 176.577 176.600 -0.170 0.000 1.046 15 E CA 0.358 56.680 56.400 -0.130 0.000 0.908 15 E CB 1.121 30.704 29.700 -0.195 0.000 0.963 15 E HN 0.914 nan 8.360 nan 0.000 0.431 16 A N 1.842 124.513 122.820 -0.250 0.000 2.594 16 A HA 0.491 4.811 4.320 0.000 0.000 0.295 16 A C -1.353 175.980 177.584 -0.417 0.000 1.071 16 A CA -0.681 51.158 52.037 -0.330 0.000 0.685 16 A CB 1.604 20.351 19.000 -0.422 0.000 1.285 16 A HN 0.319 nan 8.150 nan 0.000 0.405 17 V N 2.408 122.149 119.914 -0.288 0.000 2.334 17 V HA 0.400 4.520 4.120 0.000 0.000 0.281 17 V C -0.546 175.415 176.094 -0.222 0.000 1.016 17 V CA -0.151 62.061 62.300 -0.147 0.000 0.832 17 V CB 0.228 32.106 31.823 0.092 0.000 0.999 17 V HN 0.704 nan 8.190 nan 0.000 0.439 18 F N 1.909 121.900 119.950 0.069 0.000 2.403 18 F HA 0.385 4.913 4.527 0.000 0.000 0.320 18 F C 1.879 177.682 175.800 0.005 0.000 1.176 18 F CA 0.296 58.320 58.000 0.039 0.000 1.206 18 F CB 0.583 39.611 39.000 0.045 0.000 1.235 18 F HN 0.559 nan 8.300 nan 0.000 0.565 19 G N 0.259 109.194 108.800 0.225 0.000 2.532 19 G HA2 -0.308 3.652 3.960 0.000 0.000 0.222 19 G HA3 -0.308 3.652 3.960 0.000 0.000 0.222 19 G C 0.980 175.922 174.900 0.070 0.000 1.102 19 G CA 1.178 46.337 45.100 0.099 0.000 0.742 19 G HN 0.766 nan 8.290 nan 0.000 0.577 20 D N -0.965 119.495 120.400 0.099 0.000 2.340 20 D HA 0.045 4.685 4.640 0.000 0.000 0.220 20 D C 0.954 177.270 176.300 0.026 0.000 1.039 20 D CA -0.022 54.010 54.000 0.052 0.000 0.866 20 D CB -0.265 40.562 40.800 0.046 0.000 0.913 20 D HN 0.167 nan 8.370 nan 0.000 0.523 21 N N -0.836 117.881 118.700 0.029 0.000 2.979 21 N HA -0.159 4.581 4.740 0.000 0.000 0.234 21 N C -0.592 174.833 175.510 -0.142 0.000 0.938 21 N CA 1.048 54.071 53.050 -0.044 0.000 0.961 21 N CB -1.925 36.526 38.487 -0.059 0.000 1.089 21 N HN 0.530 nan 8.380 nan 0.000 0.576 22 S N -0.524 115.158 115.700 -0.030 0.000 2.632 22 S HA 0.674 5.145 4.470 0.000 0.000 0.271 22 S C 0.321 174.926 174.600 0.008 0.000 1.260 22 S CA -0.738 57.420 58.200 -0.070 0.000 1.010 22 S CB 1.115 64.371 63.200 0.093 0.000 0.965 22 S HN 0.174 nan 8.310 nan 0.000 0.534 23 F N 0.642 120.605 119.950 0.021 0.000 2.370 23 F HA 0.675 5.203 4.527 0.001 0.000 0.324 23 F C 1.403 177.220 175.800 0.028 0.000 1.116 23 F CA 0.090 58.039 58.000 -0.085 0.000 1.123 23 F CB 1.440 40.369 39.000 -0.117 0.000 1.238 23 F HN 1.020 nan 8.300 nan 0.000 0.536 24 G N 1.087 109.956 108.800 0.115 0.000 2.427 24 G HA2 0.392 4.353 3.960 0.000 0.000 0.306 24 G HA3 0.392 4.353 3.960 0.000 0.000 0.306 24 G C -2.160 172.775 174.900 0.057 0.000 1.280 24 G CA -0.802 44.436 45.100 0.229 0.000 0.837 24 G HN 0.505 nan 8.290 nan 0.000 0.482 25 E N -1.327 118.988 120.200 0.192 0.000 2.288 25 E HA 0.653 5.003 4.350 0.000 0.000 0.268 25 E C -1.224 175.491 176.600 0.192 0.000 0.885 25 E CA -0.720 55.748 56.400 0.114 0.000 0.767 25 E CB 3.050 32.801 29.700 0.084 0.000 1.220 25 E HN 0.309 nan 8.360 nan 0.000 0.427 26 V N 2.698 122.695 119.914 0.138 0.000 2.735 26 V HA 0.442 4.562 4.120 0.000 0.000 0.310 26 V C -0.616 175.520 176.094 0.070 0.000 1.061 26 V CA -0.870 61.537 62.300 0.178 0.000 0.913 26 V CB 2.073 34.085 31.823 0.316 0.000 1.005 26 V HN 0.621 nan 8.190 nan 0.000 0.428 27 N N 3.097 121.753 118.700 -0.073 0.000 2.371 27 N HA 0.280 5.021 4.740 0.000 0.000 0.291 27 N C 0.497 175.750 175.510 -0.429 0.000 1.053 27 N CA -0.550 52.340 53.050 -0.267 0.000 0.870 27 N CB 2.543 40.955 38.487 -0.124 0.000 1.503 27 N HN 0.663 nan 8.380 nan 0.000 0.485 28 L N 3.855 124.533 121.223 -0.908 0.000 1.971 28 L HA -0.207 4.133 4.340 0.000 0.000 0.215 28 L C 2.452 179.245 176.870 -0.128 0.000 1.072 28 L CA 2.743 57.178 54.840 -0.675 0.000 0.758 28 L CB -0.605 40.925 42.059 -0.883 0.000 0.889 28 L HN 0.849 nan 8.230 nan 0.000 0.433 29 T N -2.070 112.450 114.554 -0.057 0.000 2.897 29 T HA -0.303 4.047 4.350 0.000 0.000 0.271 29 T C 1.744 176.394 174.700 -0.083 0.000 1.084 29 T CA 1.355 63.462 62.100 0.011 0.000 1.123 29 T CB -0.732 68.183 68.868 0.078 0.000 0.865 29 T HN 0.770 nan 8.240 nan 0.000 0.496 30 Q N -0.151 119.501 119.800 -0.246 0.000 2.439 30 Q HA -0.048 4.292 4.340 0.000 0.000 0.211 30 Q C 1.228 176.956 176.000 -0.453 0.000 0.978 30 Q CA 1.114 56.681 55.803 -0.394 0.000 0.897 30 Q CB -0.618 27.789 28.738 -0.552 0.000 0.956 30 Q HN 0.697 nan 8.270 nan 0.000 0.483 31 F N 0.393 120.340 119.950 -0.005 0.000 2.731 31 F HA 0.353 4.880 4.527 0.000 0.000 0.298 31 F C 0.662 176.460 175.800 -0.003 0.000 1.106 31 F CA -0.743 57.263 58.000 0.011 0.000 1.329 31 F CB 0.582 39.600 39.000 0.031 0.000 1.100 31 F HN -0.088 nan 8.300 nan 0.000 0.592 32 I N 1.364 122.006 120.570 0.119 0.000 2.578 32 I HA 0.146 4.316 4.170 0.000 0.000 0.286 32 I C 1.299 177.438 176.117 0.035 0.000 1.126 32 I CA 0.872 62.210 61.300 0.065 0.000 1.380 32 I CB -0.172 37.855 38.000 0.044 0.000 1.408 32 I HN 0.480 nan 8.210 nan 0.000 0.532 33 G N 4.909 113.723 108.800 0.023 0.000 2.232 33 G HA2 -0.245 3.715 3.960 0.000 0.000 0.226 33 G HA3 -0.245 3.715 3.960 0.000 0.000 0.226 33 G C 1.025 175.945 174.900 0.033 0.000 0.996 33 G CA 0.228 45.336 45.100 0.014 0.000 0.626 33 G HN 0.568 nan 8.290 nan 0.000 0.509 34 K N 0.424 120.864 120.400 0.066 0.000 2.266 34 K HA 0.230 4.550 4.320 0.000 0.000 0.209 34 K C 0.731 177.419 176.600 0.146 0.000 1.065 34 K CA 1.271 57.618 56.287 0.100 0.000 0.946 34 K CB 0.244 32.807 32.500 0.105 0.000 1.069 34 K HN 0.531 nan 8.250 nan 0.000 0.472 35 K N -0.765 119.750 120.400 0.192 0.000 2.533 35 K HA 0.275 4.596 4.320 0.000 0.000 0.272 35 K C -1.214 175.459 176.600 0.121 0.000 0.985 35 K CA -0.889 55.521 56.287 0.205 0.000 0.876 35 K CB 0.883 33.530 32.500 0.245 0.000 1.452 35 K HN -0.181 nan 8.250 nan 0.000 0.439 36 Y N 0.525 120.867 120.300 0.070 0.000 2.425 36 Y HA 0.206 4.757 4.550 0.000 0.000 0.331 36 Y C 0.203 176.074 175.900 -0.048 0.000 1.157 36 Y CA -0.514 57.613 58.100 0.045 0.000 1.372 36 Y CB 1.066 39.567 38.460 0.069 0.000 1.253 36 Y HN 0.131 nan 8.280 nan 0.000 0.536 37 V N 5.649 125.604 119.914 0.070 0.000 2.384 37 V HA 0.220 4.340 4.120 0.000 0.000 0.287 37 V C -0.332 175.776 176.094 0.023 0.000 1.020 37 V CA -0.976 61.276 62.300 -0.079 0.000 0.850 37 V CB 1.624 33.371 31.823 -0.125 0.000 0.987 37 V HN 0.610 nan 8.190 nan 0.000 0.436 38 L N 6.315 127.511 121.223 -0.046 0.000 2.272 38 L HA 0.518 4.858 4.340 0.000 0.000 0.284 38 L C -0.686 176.137 176.870 -0.079 0.000 1.045 38 L CA -0.283 54.555 54.840 -0.004 0.000 0.842 38 L CB 0.806 42.822 42.059 -0.070 0.000 1.224 38 L HN 0.552 nan 8.230 nan 0.000 0.430 39 L N 6.178 127.362 121.223 -0.065 0.000 2.295 39 L HA 0.465 4.805 4.340 0.000 0.000 0.285 39 L C -1.172 175.551 176.870 -0.245 0.000 1.035 39 L CA -0.675 53.989 54.840 -0.295 0.000 0.806 39 L CB 1.353 43.192 42.059 -0.367 0.000 1.214 39 L HN 0.585 nan 8.230 nan 0.000 0.426 40 Y N 2.312 122.307 120.300 -0.508 0.000 2.512 40 Y HA 0.655 5.205 4.550 0.000 0.000 0.348 40 Y C -1.658 173.871 175.900 -0.619 0.000 0.990 40 Y CA -1.331 56.428 58.100 -0.568 0.000 1.033 40 Y CB 1.247 39.261 38.460 -0.744 0.000 1.259 40 Y HN 0.289 nan 8.280 nan 0.000 0.461 41 F N 3.200 123.030 119.950 -0.201 0.000 2.492 41 F HA 0.645 5.173 4.527 0.001 0.000 0.327 41 F C -0.675 175.152 175.800 0.045 0.000 1.079 41 F CA -1.094 56.805 58.000 -0.168 0.000 0.967 41 F CB 1.747 40.633 39.000 -0.190 0.000 1.169 41 F HN 0.638 nan 8.300 nan 0.000 0.472 42 Y N 0.269 120.644 120.300 0.126 0.000 2.571 42 Y HA 0.568 5.118 4.550 0.000 0.000 0.341 42 Y C -2.810 173.128 175.900 0.063 0.000 1.076 42 Y CA -2.811 55.348 58.100 0.099 0.000 1.029 42 Y CB 0.974 39.513 38.460 0.132 0.000 1.308 42 Y HN 0.212 nan 8.280 nan 0.000 0.461 43 P HA -0.008 nan 4.420 nan 0.000 0.214 43 P C -0.706 176.552 177.300 -0.070 0.000 1.162 43 P CA 1.585 64.688 63.100 0.005 0.000 0.879 43 P CB 0.508 32.229 31.700 0.035 0.000 0.786 44 L N -2.372 118.878 121.223 0.045 0.000 2.556 44 L HA 0.306 4.646 4.340 0.000 0.000 0.257 44 L C -1.057 175.748 176.870 -0.108 0.000 0.955 44 L CA -1.119 53.689 54.840 -0.053 0.000 0.850 44 L CB 2.230 44.238 42.059 -0.084 0.000 1.398 44 L HN -0.291 nan 8.230 nan 0.000 0.412 45 D N 0.951 121.133 120.400 -0.362 0.000 2.362 45 D HA 0.360 5.000 4.640 0.000 0.000 0.242 45 D C 0.295 176.078 176.300 -0.862 0.000 1.132 45 D CA 0.430 53.674 54.000 -1.261 0.000 0.907 45 D CB 0.444 40.615 40.800 -1.049 0.000 1.195 45 D HN 0.448 nan 8.370 nan 0.000 0.429 46 F N -2.123 117.140 119.950 -1.145 0.000 2.953 46 F HA -0.299 4.228 4.527 0.000 0.000 0.292 46 F C 1.288 176.984 175.800 -0.173 0.000 0.747 46 F CA 0.530 58.332 58.000 -0.331 0.000 1.222 46 F CB -1.981 36.868 39.000 -0.251 0.000 1.457 46 F HN 0.366 nan 8.300 nan 0.000 0.383 47 T N -2.746 111.779 114.554 -0.048 0.000 2.753 47 T HA 0.323 4.674 4.350 0.000 0.000 0.309 47 T C 0.928 175.675 174.700 0.078 0.000 1.043 47 T CA -0.060 61.946 62.100 -0.156 0.000 0.964 47 T CB 0.431 69.234 68.868 -0.108 0.000 1.206 47 T HN 0.151 nan 8.240 nan 0.000 0.528 48 F N -0.673 119.338 119.950 0.102 0.000 2.754 48 F HA 0.251 4.778 4.527 0.000 0.000 0.297 48 F C 0.849 176.703 175.800 0.090 0.000 1.122 48 F CA -0.880 57.178 58.000 0.097 0.000 1.400 48 F CB 0.435 39.478 39.000 0.071 0.000 1.117 48 F HN 0.149 nan 8.300 nan 0.000 0.587 49 V N 1.392 121.447 119.914 0.236 0.000 2.529 49 V HA -0.098 4.022 4.120 0.000 0.000 0.292 49 V C 0.607 176.802 176.094 0.169 0.000 1.028 49 V CA -1.228 61.172 62.300 0.166 0.000 1.074 49 V CB -0.030 31.865 31.823 0.120 0.000 0.958 49 V HN 0.209 nan 8.190 nan 0.000 0.481 50 C N 8.205 127.582 119.300 0.128 0.000 2.465 50 C HA 0.060 4.521 4.460 0.000 0.000 0.402 50 C C -0.632 174.412 174.990 0.090 0.000 1.448 50 C CA -0.545 58.532 59.018 0.099 0.000 1.589 50 C CB -0.672 27.102 27.740 0.057 0.000 2.535 50 C HN 0.774 nan 8.230 nan 0.000 0.600 51 P HA 0.067 nan 4.420 nan 0.000 0.226 51 P C 0.855 178.122 177.300 -0.054 0.000 1.758 51 P CA 0.305 63.416 63.100 0.019 0.000 0.896 51 P CB -0.184 31.477 31.700 -0.065 0.000 1.784 52 S N -0.877 114.810 115.700 -0.021 0.000 2.406 52 S HA -0.150 4.321 4.470 0.000 0.000 0.228 52 S C 1.901 176.475 174.600 -0.043 0.000 1.020 52 S CA 0.696 58.876 58.200 -0.032 0.000 0.965 52 S CB -0.520 62.674 63.200 -0.011 0.000 0.798 52 S HN 0.082 nan 8.310 nan 0.000 0.488 53 E N 1.984 122.161 120.200 -0.038 0.000 2.058 53 E HA -0.085 4.265 4.350 0.000 0.000 0.194 53 E C 1.744 178.276 176.600 -0.114 0.000 0.997 53 E CA 1.637 58.006 56.400 -0.052 0.000 0.801 53 E CB -0.675 29.012 29.700 -0.021 0.000 0.746 53 E HN 0.669 nan 8.360 nan 0.000 0.450 54 I N -0.131 120.352 120.570 -0.145 0.000 2.226 54 I HA -0.251 3.919 4.170 0.000 0.000 0.245 54 I C 2.299 178.383 176.117 -0.055 0.000 1.100 54 I CA 0.915 62.136 61.300 -0.130 0.000 1.374 54 I CB -0.206 37.695 38.000 -0.164 0.000 1.057 54 I HN 0.153 nan 8.210 nan 0.000 0.413 55 I N 0.554 121.070 120.570 -0.091 0.000 2.142 55 I HA -0.315 3.856 4.170 0.000 0.000 0.240 55 I C 2.819 178.919 176.117 -0.028 0.000 1.078 55 I CA 1.408 62.667 61.300 -0.069 0.000 1.343 55 I CB -0.541 37.403 38.000 -0.093 0.000 1.046 55 I HN 0.191 nan 8.210 nan 0.000 0.405 56 A N 1.166 123.966 122.820 -0.033 0.000 1.869 56 A HA -0.267 4.054 4.320 0.000 0.000 0.218 56 A C 2.299 179.889 177.584 0.010 0.000 1.203 56 A CA 1.990 54.017 52.037 -0.018 0.000 0.638 56 A CB -1.241 17.744 19.000 -0.025 0.000 0.831 56 A HN 0.397 nan 8.150 nan 0.000 0.450 57 L N -0.918 120.305 121.223 0.000 0.000 1.997 57 L HA -0.295 4.045 4.340 0.000 0.000 0.216 57 L C 2.458 179.381 176.870 0.089 0.000 1.074 57 L CA 2.082 56.942 54.840 0.034 0.000 0.763 57 L CB -0.683 41.280 42.059 -0.159 0.000 0.890 57 L HN 0.457 nan 8.230 nan 0.000 0.434 58 D N -0.460 120.007 120.400 0.112 0.000 2.144 58 D HA -0.189 4.451 4.640 0.000 0.000 0.199 58 D C 2.121 178.482 176.300 0.100 0.000 0.984 58 D CA 0.934 55.042 54.000 0.181 0.000 0.834 58 D CB 0.127 41.044 40.800 0.194 0.000 0.955 58 D HN -0.047 nan 8.370 nan 0.000 0.465 59 K N -0.079 120.353 120.400 0.053 0.000 2.152 59 K HA 0.051 4.371 4.320 0.000 0.000 0.206 59 K C 1.348 177.956 176.600 0.013 0.000 1.048 59 K CA 1.163 57.464 56.287 0.022 0.000 0.933 59 K CB -0.234 32.265 32.500 -0.002 0.000 0.721 59 K HN 0.113 nan 8.250 nan 0.000 0.447 60 A N -0.088 122.747 122.820 0.025 0.000 2.370 60 A HA 0.116 4.436 4.320 0.000 0.000 0.238 60 A C 1.343 178.921 177.584 -0.010 0.000 1.289 60 A CA -0.124 51.883 52.037 -0.051 0.000 0.885 60 A CB -0.350 18.562 19.000 -0.148 0.000 0.961 60 A HN 0.223 nan 8.150 nan 0.000 0.499 61 L N -0.276 120.995 121.223 0.080 0.000 2.187 61 L HA -0.141 4.199 4.340 0.000 0.000 0.213 61 L C 1.436 178.241 176.870 -0.109 0.000 1.100 61 L CA 1.946 56.820 54.840 0.058 0.000 0.765 61 L CB -0.421 41.654 42.059 0.027 0.000 0.904 61 L HN 0.377 nan 8.230 nan 0.000 0.437 62 D N -0.445 119.931 120.400 -0.040 0.000 2.117 62 D HA -0.105 4.535 4.640 0.000 0.000 0.198 62 D C 2.160 178.432 176.300 -0.045 0.000 0.982 62 D CA 1.413 55.414 54.000 0.002 0.000 0.828 62 D CB -0.011 40.799 40.800 0.016 0.000 0.967 62 D HN 0.447 nan 8.370 nan 0.000 0.464 63 A N -0.156 122.568 122.820 -0.161 0.000 2.015 63 A HA -0.085 4.235 4.320 0.000 0.000 0.219 63 A C 1.964 179.366 177.584 -0.302 0.000 1.163 63 A CA 0.693 52.576 52.037 -0.257 0.000 0.646 63 A CB -0.795 17.979 19.000 -0.377 0.000 0.806 63 A HN 0.156 nan 8.150 nan 0.000 0.448 64 F N -0.880 118.993 119.950 -0.128 0.000 2.234 64 F HA -0.062 4.465 4.527 0.000 0.000 0.296 64 F C 2.369 178.142 175.800 -0.044 0.000 1.089 64 F CA 1.591 59.514 58.000 -0.128 0.000 1.343 64 F CB -0.434 38.449 39.000 -0.196 0.000 1.040 64 F HN 0.335 nan 8.300 nan 0.000 0.498 65 H N -0.520 118.652 119.070 0.169 0.000 2.357 65 H HA -0.117 4.439 4.556 0.000 0.000 0.301 65 H C 1.962 177.328 175.328 0.063 0.000 1.082 65 H CA 1.069 57.182 56.048 0.109 0.000 1.342 65 H CB -0.123 29.694 29.762 0.092 0.000 1.389 65 H HN 0.260 nan 8.280 nan 0.000 0.511 66 E N 0.590 120.873 120.200 0.139 0.000 2.219 66 E HA -0.171 4.179 4.350 0.000 0.000 0.198 66 E C 1.276 177.897 176.600 0.036 0.000 0.998 66 E CA 0.761 57.197 56.400 0.059 0.000 0.818 66 E CB 0.190 29.890 29.700 0.001 0.000 0.741 66 E HN 0.420 nan 8.360 nan 0.000 0.477 67 R N 0.133 120.653 120.500 0.033 0.000 2.432 67 R HA 0.087 4.427 4.340 0.000 0.000 0.260 67 R C 0.248 176.556 176.300 0.014 0.000 0.935 67 R CA -0.102 55.988 56.100 -0.017 0.000 1.080 67 R CB -0.040 30.216 30.300 -0.073 0.000 1.155 67 R HN 0.054 nan 8.270 nan 0.000 0.531 68 N N 0.817 119.587 118.700 0.116 0.000 2.754 68 N HA -0.159 4.581 4.740 0.000 0.000 0.248 68 N C -0.929 174.720 175.510 0.232 0.000 1.093 68 N CA 0.758 53.918 53.050 0.183 0.000 0.699 68 N CB -1.019 37.586 38.487 0.197 0.000 1.016 68 N HN 0.201 nan 8.380 nan 0.000 0.552 69 V N -0.481 119.562 119.914 0.215 0.000 2.555 69 V HA 0.713 4.833 4.120 0.000 0.000 0.302 69 V C 0.035 176.207 176.094 0.130 0.000 1.038 69 V CA -0.807 61.607 62.300 0.191 0.000 0.887 69 V CB 1.904 33.835 31.823 0.180 0.000 0.991 69 V HN 0.285 nan 8.190 nan 0.000 0.434 70 E N 5.201 125.399 120.200 -0.005 0.000 2.130 70 E HA 0.379 4.730 4.350 0.000 0.000 0.284 70 E C -0.843 175.630 176.600 -0.211 0.000 1.018 70 E CA -0.224 56.113 56.400 -0.105 0.000 0.817 70 E CB 1.187 30.640 29.700 -0.411 0.000 1.078 70 E HN 0.877 nan 8.360 nan 0.000 0.396 71 L N 6.453 127.544 121.223 -0.221 0.000 2.313 71 L HA 0.327 4.667 4.340 0.000 0.000 0.282 71 L C -0.946 175.801 176.870 -0.206 0.000 1.092 71 L CA -0.422 54.205 54.840 -0.355 0.000 0.831 71 L CB 0.272 41.978 42.059 -0.588 0.000 1.159 71 L HN 0.609 nan 8.230 nan 0.000 0.442 72 L N 4.866 125.931 121.223 -0.263 0.000 2.376 72 L HA 0.515 4.855 4.340 0.000 0.000 0.275 72 L C 0.456 176.918 176.870 -0.680 0.000 0.987 72 L CA -0.563 54.093 54.840 -0.306 0.000 0.828 72 L CB 1.766 43.650 42.059 -0.292 0.000 1.249 72 L HN 0.563 nan 8.230 nan 0.000 0.409 73 G N 0.982 109.387 108.800 -0.659 0.000 2.476 73 G HA2 0.508 4.468 3.960 0.000 0.000 0.286 73 G HA3 0.508 4.468 3.960 0.000 0.000 0.286 73 G C -1.144 173.284 174.900 -0.788 0.000 1.177 73 G CA -0.301 44.101 45.100 -1.164 0.000 0.870 73 G HN 0.684 nan 8.290 nan 0.000 0.528 74 C N 1.192 120.036 119.300 -0.760 0.000 2.989 74 C HA 0.779 5.239 4.460 0.000 0.000 0.397 74 C C -0.079 174.495 174.990 -0.692 0.000 1.022 74 C CA -0.050 58.555 59.018 -0.689 0.000 1.232 74 C CB 0.356 27.512 27.740 -0.974 0.000 1.638 74 C HN 1.304 nan 8.230 nan 0.000 0.534 75 S N 2.975 118.363 115.700 -0.521 0.000 2.806 75 S HA 0.651 5.121 4.470 0.000 0.000 0.306 75 S C 0.540 175.018 174.600 -0.203 0.000 1.167 75 S CA 0.114 58.020 58.200 -0.490 0.000 0.847 75 S CB 1.008 63.743 63.200 -0.774 0.000 1.216 75 S HN 2.006 nan 8.310 nan 0.000 0.532 76 V N -1.408 118.406 119.914 -0.167 0.000 3.630 76 V HA 0.292 4.412 4.120 0.000 0.000 0.273 76 V C -0.044 175.967 176.094 -0.138 0.000 1.248 76 V CA 0.141 62.372 62.300 -0.115 0.000 1.170 76 V CB -1.378 30.398 31.823 -0.080 0.000 0.899 76 V HN 0.669 nan 8.190 nan 0.000 0.457 77 D N 2.279 122.564 120.400 -0.192 0.000 2.339 77 D HA 0.252 4.893 4.640 0.000 0.000 0.245 77 D C 0.694 176.777 176.300 -0.361 0.000 1.115 77 D CA 0.782 54.621 54.000 -0.268 0.000 0.917 77 D CB 1.814 42.406 40.800 -0.346 0.000 1.192 77 D HN 0.593 nan 8.370 nan 0.000 0.428 78 S N 0.420 115.965 115.700 -0.257 0.000 2.576 78 S HA -0.026 4.444 4.470 0.000 0.000 0.272 78 S C 1.197 175.582 174.600 -0.359 0.000 1.352 78 S CA -0.231 57.845 58.200 -0.207 0.000 1.021 78 S CB 0.944 64.132 63.200 -0.021 0.000 0.887 78 S HN 0.507 nan 8.310 nan 0.000 0.542 79 K N 0.825 121.024 120.400 -0.334 0.000 2.209 79 K HA -0.144 4.176 4.320 0.000 0.000 0.204 79 K C 1.395 177.855 176.600 -0.234 0.000 1.048 79 K CA 1.548 57.617 56.287 -0.363 0.000 0.940 79 K CB -0.688 31.408 32.500 -0.673 0.000 0.729 79 K HN 0.710 nan 8.250 nan 0.000 0.451 80 Y N 2.415 122.653 120.300 -0.103 0.000 2.181 80 Y HA -0.181 4.370 4.550 0.000 0.000 0.288 80 Y C 2.693 178.674 175.900 0.134 0.000 1.146 80 Y CA 1.747 59.905 58.100 0.096 0.000 1.164 80 Y CB -0.726 37.758 38.460 0.040 0.000 0.982 80 Y HN 0.085 nan 8.280 nan 0.000 0.515 81 T N -1.116 113.544 114.554 0.177 0.000 2.746 81 T HA -0.181 4.170 4.350 0.000 0.000 0.267 81 T C 1.473 176.331 174.700 0.263 0.000 1.039 81 T CA 1.698 63.918 62.100 0.200 0.000 1.142 81 T CB -0.375 68.533 68.868 0.066 0.000 0.866 81 T HN 0.384 nan 8.240 nan 0.000 0.444 82 H N 0.795 119.972 119.070 0.179 0.000 2.290 82 H HA -0.010 4.546 4.556 0.000 0.000 0.298 82 H C 2.289 177.749 175.328 0.220 0.000 1.087 82 H CA 1.069 57.238 56.048 0.201 0.000 1.291 82 H CB -0.981 28.854 29.762 0.121 0.000 1.369 82 H HN 0.162 nan 8.280 nan 0.000 0.492 83 L N 0.876 122.305 121.223 0.344 0.000 2.012 83 L HA -0.138 4.202 4.340 0.000 0.000 0.210 83 L C 2.519 179.546 176.870 0.261 0.000 1.073 83 L CA 1.974 56.969 54.840 0.259 0.000 0.748 83 L CB -0.987 41.226 42.059 0.256 0.000 0.891 83 L HN 0.241 nan 8.230 nan 0.000 0.431 84 A N -1.746 121.279 122.820 0.342 0.000 1.933 84 A HA -0.274 4.046 4.320 0.000 0.000 0.218 84 A C 2.117 179.999 177.584 0.495 0.000 1.175 84 A CA 1.659 53.940 52.037 0.406 0.000 0.628 84 A CB -1.371 17.909 19.000 0.467 0.000 0.814 84 A HN 0.716 nan 8.150 nan 0.000 0.444 85 W N 0.916 122.277 121.300 0.101 0.000 2.402 85 W HA -0.045 4.615 4.660 0.000 0.000 0.286 85 W C 1.992 178.440 176.519 -0.119 0.000 1.221 85 W CA 1.438 58.597 57.345 -0.310 0.000 1.257 85 W CB -0.113 29.006 29.460 -0.568 0.000 1.120 85 W HN 0.300 nan 8.180 nan 0.000 0.551 86 K N -0.235 120.201 120.400 0.060 0.000 2.097 86 K HA -0.132 4.189 4.320 0.000 0.000 0.205 86 K C 1.716 178.300 176.600 -0.027 0.000 1.050 86 K CA 1.266 57.511 56.287 -0.069 0.000 0.938 86 K CB -0.247 32.236 32.500 -0.028 0.000 0.718 86 K HN -0.040 nan 8.250 nan 0.000 0.442 87 K N 0.631 121.070 120.400 0.066 0.000 2.525 87 K HA 0.015 4.335 4.320 0.000 0.000 0.192 87 K C -0.200 176.457 176.600 0.095 0.000 1.029 87 K CA 0.488 56.820 56.287 0.075 0.000 1.029 87 K CB 0.420 32.982 32.500 0.103 0.000 0.814 87 K HN -0.003 nan 8.250 nan 0.000 0.503 88 T N 3.220 117.838 114.554 0.106 0.000 2.767 88 T HA 0.241 4.591 4.350 0.000 0.000 0.284 88 T C -2.572 172.150 174.700 0.037 0.000 0.973 88 T CA -1.931 60.256 62.100 0.145 0.000 0.996 88 T CB 1.489 70.564 68.868 0.345 0.000 0.927 88 T HN -0.072 nan 8.240 nan 0.000 0.456 89 P HA 0.109 nan 4.420 nan 0.000 0.267 89 P C 0.733 178.029 177.300 -0.007 0.000 1.200 89 P CA -0.390 62.712 63.100 0.004 0.000 0.772 89 P CB 0.667 32.380 31.700 0.022 0.000 0.855 90 L N 3.039 124.236 121.223 -0.043 0.000 2.013 90 L HA -0.264 4.076 4.340 0.000 0.000 0.212 90 L C 2.746 179.618 176.870 0.003 0.000 1.073 90 L CA 2.895 57.706 54.840 -0.049 0.000 0.753 90 L CB -2.030 39.991 42.059 -0.062 0.000 0.890 90 L HN 0.446 nan 8.230 nan 0.000 0.432 91 A N -1.112 121.714 122.820 0.011 0.000 2.009 91 A HA -0.236 4.084 4.320 0.000 0.000 0.222 91 A C 2.054 179.670 177.584 0.053 0.000 1.175 91 A CA 1.792 53.845 52.037 0.026 0.000 0.651 91 A CB -0.424 18.587 19.000 0.020 0.000 0.815 91 A HN 0.277 nan 8.150 nan 0.000 0.459 92 K N -1.322 119.123 120.400 0.075 0.000 2.437 92 K HA 0.233 4.554 4.320 0.000 0.000 0.198 92 K C 0.909 177.628 176.600 0.199 0.000 1.024 92 K CA 0.615 56.975 56.287 0.122 0.000 1.148 92 K CB -0.324 32.253 32.500 0.128 0.000 0.860 92 K HN 0.862 nan 8.250 nan 0.000 0.515 93 G N 0.677 109.584 108.800 0.179 0.000 2.142 93 G HA2 -0.209 3.752 3.960 0.000 0.000 0.225 93 G HA3 -0.209 3.752 3.960 0.000 0.000 0.225 93 G C 0.398 175.488 174.900 0.317 0.000 1.015 93 G CA 0.057 45.319 45.100 0.270 0.000 0.716 93 G HN 0.520 nan 8.290 nan 0.000 0.508 94 G N -0.846 107.996 108.800 0.069 0.000 2.705 94 G HA2 0.765 4.725 3.960 0.000 0.000 0.299 94 G HA3 0.765 4.725 3.960 0.000 0.000 0.299 94 G C 1.046 175.559 174.900 -0.646 0.000 1.315 94 G CA -0.406 44.514 45.100 -0.299 0.000 1.045 94 G HN 0.948 nan 8.290 nan 0.000 0.517 95 I N -2.237 117.735 120.570 -0.997 0.000 4.057 95 I HA 0.474 4.644 4.170 0.000 0.000 0.334 95 I C 1.123 176.983 176.117 -0.429 0.000 1.308 95 I CA 0.183 61.001 61.300 -0.803 0.000 1.125 95 I CB -0.314 37.013 38.000 -1.121 0.000 1.034 95 I HN 0.925 nan 8.210 nan 0.000 0.401 96 G N 2.842 111.453 108.800 -0.315 0.000 2.692 96 G HA2 -0.372 3.589 3.960 0.000 0.000 0.248 96 G HA3 -0.372 3.589 3.960 0.000 0.000 0.248 96 G C -0.352 174.448 174.900 -0.166 0.000 1.340 96 G CA 0.266 45.258 45.100 -0.180 0.000 0.896 96 G HN 0.528 nan 8.290 nan 0.000 0.570 97 N N 0.859 119.495 118.700 -0.107 0.000 2.968 97 N HA 0.393 5.133 4.740 0.000 0.000 0.271 97 N C 0.812 176.269 175.510 -0.088 0.000 1.174 97 N CA 0.104 53.103 53.050 -0.084 0.000 1.096 97 N CB -0.754 37.705 38.487 -0.047 0.000 1.403 97 N HN 0.765 nan 8.380 nan 0.000 0.522 98 I N -1.219 119.269 120.570 -0.137 0.000 2.638 98 I HA 0.221 4.391 4.170 0.000 0.000 0.286 98 I C 0.766 176.818 176.117 -0.108 0.000 1.088 98 I CA -0.363 60.850 61.300 -0.146 0.000 1.397 98 I CB 1.127 38.961 38.000 -0.277 0.000 1.414 98 I HN 0.075 nan 8.210 nan 0.000 0.566 99 K N 2.731 123.118 120.400 -0.023 0.000 2.361 99 K HA 0.065 4.385 4.320 0.000 0.000 0.196 99 K C 0.451 177.112 176.600 0.102 0.000 1.039 99 K CA 0.284 56.602 56.287 0.052 0.000 1.001 99 K CB -0.200 32.362 32.500 0.103 0.000 0.795 99 K HN 0.735 nan 8.250 nan 0.000 0.495 100 H N -0.326 118.779 119.070 0.059 0.000 2.488 100 H HA 0.220 4.776 4.556 0.000 0.000 0.347 100 H C -0.255 175.110 175.328 0.062 0.000 1.174 100 H CA -0.473 55.618 56.048 0.071 0.000 1.307 100 H CB 0.997 30.775 29.762 0.026 0.000 1.517 100 H HN -0.123 nan 8.280 nan 0.000 0.554 101 T N 1.114 115.789 114.554 0.203 0.000 2.910 101 T HA 0.418 4.768 4.350 0.000 0.000 0.293 101 T C -0.090 174.593 174.700 -0.028 0.000 1.015 101 T CA -0.849 61.310 62.100 0.098 0.000 1.094 101 T CB 0.149 69.162 68.868 0.243 0.000 0.968 101 T HN 0.474 nan 8.240 nan 0.000 0.521 102 L N 3.961 125.096 121.223 -0.147 0.000 2.322 102 L HA 0.530 4.870 4.340 0.000 0.000 0.281 102 L C -0.289 176.445 176.870 -0.227 0.000 1.014 102 L CA -1.007 53.680 54.840 -0.256 0.000 0.815 102 L CB 1.623 43.454 42.059 -0.380 0.000 1.247 102 L HN 0.570 nan 8.230 nan 0.000 0.421 103 L N 2.026 123.094 121.223 -0.259 0.000 2.334 103 L HA 0.460 4.800 4.340 0.000 0.000 0.275 103 L C 0.272 177.113 176.870 -0.047 0.000 1.036 103 L CA -0.361 54.372 54.840 -0.179 0.000 0.807 103 L CB 1.841 43.727 42.059 -0.288 0.000 1.231 103 L HN 0.533 nan 8.230 nan 0.000 0.438 104 S N 0.463 116.147 115.700 -0.027 0.000 2.429 104 S HA 0.186 4.656 4.470 0.000 0.000 0.302 104 S C -0.412 174.134 174.600 -0.089 0.000 1.115 104 S CA -0.648 57.533 58.200 -0.031 0.000 1.095 104 S CB 0.840 63.964 63.200 -0.127 0.000 0.987 104 S HN 0.609 nan 8.310 nan 0.000 0.474 105 D N 4.803 125.147 120.400 -0.093 0.000 2.973 105 D HA 0.204 4.844 4.640 0.000 0.000 0.263 105 D C 0.925 177.186 176.300 -0.064 0.000 1.266 105 D CA -0.415 53.539 54.000 -0.077 0.000 0.975 105 D CB -0.155 40.607 40.800 -0.064 0.000 1.032 105 D HN 0.545 nan 8.370 nan 0.000 0.510 106 I N 0.746 121.275 120.570 -0.067 0.000 2.394 106 I HA -0.172 3.999 4.170 0.000 0.000 0.251 106 I C 2.200 178.294 176.117 -0.039 0.000 1.136 106 I CA 1.569 62.831 61.300 -0.062 0.000 1.425 106 I CB -0.143 37.818 38.000 -0.065 0.000 1.079 106 I HN 0.329 nan 8.210 nan 0.000 0.425 107 T N -2.989 111.550 114.554 -0.024 0.000 3.055 107 T HA -0.023 4.328 4.350 0.000 0.000 0.265 107 T C 1.261 175.956 174.700 -0.009 0.000 1.111 107 T CA 0.773 62.866 62.100 -0.010 0.000 1.118 107 T CB -0.198 68.673 68.868 0.006 0.000 0.909 107 T HN 0.473 nan 8.240 nan 0.000 0.501 108 K N -0.105 120.288 120.400 -0.012 0.000 3.553 108 K HA -0.194 4.126 4.320 0.000 0.000 0.303 108 K C 1.432 178.040 176.600 0.012 0.000 1.327 108 K CA 0.939 57.222 56.287 -0.007 0.000 0.983 108 K CB -2.347 30.145 32.500 -0.014 0.000 1.275 108 K HN 0.652 nan 8.250 nan 0.000 0.453 109 S N 0.267 115.983 115.700 0.026 0.000 2.496 109 S HA 0.076 4.546 4.470 0.000 0.000 0.224 109 S C 1.707 176.357 174.600 0.083 0.000 0.996 109 S CA 0.509 58.739 58.200 0.049 0.000 0.927 109 S CB -0.134 63.100 63.200 0.057 0.000 0.774 109 S HN 0.347 nan 8.310 nan 0.000 0.524 110 I N 1.811 122.430 120.570 0.082 0.000 2.233 110 I HA -0.117 4.053 4.170 0.000 0.000 0.243 110 I C 2.663 178.871 176.117 0.151 0.000 1.093 110 I CA 1.135 62.513 61.300 0.130 0.000 1.380 110 I CB -0.694 37.314 38.000 0.014 0.000 1.067 110 I HN 0.296 nan 8.210 nan 0.000 0.413 111 S N 0.682 116.423 115.700 0.068 0.000 2.370 111 S HA -0.240 4.231 4.470 0.000 0.000 0.226 111 S C 2.017 176.583 174.600 -0.056 0.000 1.033 111 S CA 1.491 59.630 58.200 -0.101 0.000 1.011 111 S CB -0.285 62.870 63.200 -0.076 0.000 0.852 111 S HN 0.322 nan 8.310 nan 0.000 0.457 112 K N 0.772 121.175 120.400 0.004 0.000 2.057 112 K HA -0.135 4.186 4.320 0.000 0.000 0.207 112 K C 1.501 178.121 176.600 0.034 0.000 1.049 112 K CA 1.541 57.836 56.287 0.012 0.000 0.931 112 K CB -0.091 32.418 32.500 0.016 0.000 0.714 112 K HN 0.168 nan 8.250 nan 0.000 0.440 113 D N -0.658 119.784 120.400 0.070 0.000 2.178 113 D HA -0.129 4.511 4.640 0.000 0.000 0.202 113 D C 0.964 177.225 176.300 -0.066 0.000 0.974 113 D CA 1.104 55.127 54.000 0.039 0.000 0.841 113 D CB 0.016 40.876 40.800 0.100 0.000 0.953 113 D HN 0.255 nan 8.370 nan 0.000 0.478 114 Y N 0.525 120.749 120.300 -0.125 0.000 2.470 114 Y HA 0.105 4.656 4.550 0.001 0.000 0.284 114 Y C 0.004 175.924 175.900 0.033 0.000 1.188 114 Y CA -0.211 57.800 58.100 -0.148 0.000 1.269 114 Y CB -0.891 37.409 38.460 -0.268 0.000 1.094 114 Y HN -0.070 nan 8.280 nan 0.000 0.518 115 N N -1.141 117.621 118.700 0.104 0.000 2.725 115 N HA -0.169 4.571 4.740 0.000 0.000 0.251 115 N C -0.103 175.409 175.510 0.002 0.000 1.031 115 N CA 0.662 53.752 53.050 0.065 0.000 0.720 115 N CB -1.410 37.140 38.487 0.105 0.000 0.930 115 N HN 0.249 nan 8.380 nan 0.000 0.543 116 V N -3.906 115.952 119.914 -0.093 0.000 3.276 116 V HA 0.310 4.431 4.120 0.000 0.000 0.319 116 V C 0.533 176.577 176.094 -0.083 0.000 1.476 116 V CA -0.445 61.767 62.300 -0.146 0.000 1.097 116 V CB 0.461 32.042 31.823 -0.404 0.000 0.988 116 V HN 0.302 nan 8.190 nan 0.000 0.473 117 L N 1.815 123.015 121.223 -0.038 0.000 2.367 117 L HA 0.483 4.823 4.340 0.000 0.000 0.275 117 L C -0.737 176.187 176.870 0.089 0.000 1.129 117 L CA -0.235 54.609 54.840 0.007 0.000 0.839 117 L CB 1.511 43.560 42.059 -0.017 0.000 1.133 117 L HN 0.414 nan 8.230 nan 0.000 0.453 118 F N 4.218 124.141 119.950 -0.045 0.000 2.411 118 F HA 0.217 4.745 4.527 0.000 0.000 0.352 118 F C 0.425 176.209 175.800 -0.026 0.000 1.123 118 F CA -0.485 57.497 58.000 -0.030 0.000 1.044 118 F CB 0.546 39.532 39.000 -0.023 0.000 1.135 118 F HN 0.566 nan 8.300 nan 0.000 0.461 119 D N 4.592 124.678 120.400 -0.523 0.000 2.689 119 D HA -0.261 4.379 4.640 0.000 0.000 0.237 119 D C 0.006 176.219 176.300 -0.145 0.000 1.148 119 D CA 1.642 55.418 54.000 -0.374 0.000 0.656 119 D CB -1.001 39.558 40.800 -0.401 0.000 1.050 119 D HN 0.774 nan 8.370 nan 0.000 0.426 120 D N -2.278 118.058 120.400 -0.106 0.000 2.983 120 D HA -0.204 4.436 4.640 0.000 0.000 0.225 120 D C 0.736 177.017 176.300 -0.031 0.000 1.174 120 D CA 1.649 55.614 54.000 -0.058 0.000 0.831 120 D CB -1.039 39.727 40.800 -0.058 0.000 1.104 120 D HN 0.422 nan 8.370 nan 0.000 0.421 121 S N -2.222 113.473 115.700 -0.009 0.000 3.627 121 S HA 0.434 4.904 4.470 0.000 0.000 0.190 121 S C 0.394 175.001 174.600 0.011 0.000 0.880 121 S CA 0.243 58.447 58.200 0.007 0.000 0.894 121 S CB 1.052 64.272 63.200 0.033 0.000 1.095 121 S HN 0.261 nan 8.310 nan 0.000 0.655 122 V N 1.332 121.275 119.914 0.048 0.000 3.001 122 V HA 0.891 5.012 4.120 0.000 0.000 0.314 122 V C -0.160 175.966 176.094 0.052 0.000 1.099 122 V CA -0.840 61.476 62.300 0.026 0.000 0.989 122 V CB 1.627 33.460 31.823 0.016 0.000 1.040 122 V HN 0.529 nan 8.190 nan 0.000 0.434 123 S N 3.025 118.730 115.700 0.009 0.000 2.614 123 S HA 0.622 5.092 4.470 0.000 0.000 0.265 123 S C -0.016 174.596 174.600 0.019 0.000 1.303 123 S CA -0.631 57.570 58.200 0.003 0.000 1.000 123 S CB 0.660 63.857 63.200 -0.006 0.000 0.935 123 S HN 0.803 nan 8.310 nan 0.000 0.551 124 L N 0.788 122.013 121.223 0.003 0.000 2.469 124 L HA 0.465 4.805 4.340 0.000 0.000 0.253 124 L C 0.846 177.741 176.870 0.041 0.000 1.143 124 L CA -1.020 53.816 54.840 -0.007 0.000 0.804 124 L CB 0.391 42.442 42.059 -0.012 0.000 1.214 124 L HN 0.688 nan 8.230 nan 0.000 0.476 125 R N 0.577 121.116 120.500 0.064 0.000 2.340 125 R HA 0.615 4.955 4.340 0.000 0.000 0.300 125 R C -0.735 175.643 176.300 0.129 0.000 1.069 125 R CA -0.113 56.057 56.100 0.117 0.000 0.984 125 R CB 0.989 31.377 30.300 0.147 0.000 1.003 125 R HN 0.670 nan 8.270 nan 0.000 0.459 126 A N 2.959 125.829 122.820 0.083 0.000 2.594 126 A HA 0.696 5.016 4.320 0.000 0.000 0.295 126 A C -1.672 175.905 177.584 -0.011 0.000 1.071 126 A CA -0.715 51.418 52.037 0.160 0.000 0.685 126 A CB 1.133 20.212 19.000 0.132 0.000 1.285 126 A HN 0.513 nan 8.150 nan 0.000 0.405 127 F N 0.615 120.716 119.950 0.251 0.000 2.518 127 F HA 0.599 5.126 4.527 0.000 0.000 0.323 127 F C -0.205 175.758 175.800 0.272 0.000 1.129 127 F CA -0.690 57.470 58.000 0.266 0.000 0.920 127 F CB 2.566 41.712 39.000 0.244 0.000 1.160 127 F HN 0.319 nan 8.300 nan 0.000 0.440 128 V N 4.626 124.785 119.914 0.410 0.000 2.444 128 V HA 0.465 4.586 4.120 0.000 0.000 0.294 128 V C -0.932 175.370 176.094 0.347 0.000 1.022 128 V CA -0.715 61.823 62.300 0.396 0.000 0.850 128 V CB 1.887 33.964 31.823 0.423 0.000 0.992 128 V HN 0.561 nan 8.190 nan 0.000 0.426 129 L N 6.746 128.198 121.223 0.382 0.000 2.287 129 L HA 0.685 5.025 4.340 0.000 0.000 0.287 129 L C -0.628 176.415 176.870 0.288 0.000 1.022 129 L CA 0.168 55.195 54.840 0.312 0.000 0.814 129 L CB 1.067 43.303 42.059 0.295 0.000 1.217 129 L HN 0.557 nan 8.230 nan 0.000 0.420 130 I N 3.768 124.485 120.570 0.245 0.000 2.465 130 I HA 0.335 4.505 4.170 0.000 0.000 0.291 130 I C -0.310 175.882 176.117 0.125 0.000 1.014 130 I CA -0.992 60.428 61.300 0.199 0.000 1.093 130 I CB 1.607 39.725 38.000 0.196 0.000 1.267 130 I HN 0.465 nan 8.210 nan 0.000 0.431 131 D N 4.682 125.111 120.400 0.047 0.000 2.390 131 D HA 0.081 4.721 4.640 0.000 0.000 0.236 131 D C 1.228 177.345 176.300 -0.306 0.000 1.189 131 D CA 0.267 54.157 54.000 -0.184 0.000 0.887 131 D CB 0.833 41.590 40.800 -0.071 0.000 1.198 131 D HN 0.475 nan 8.370 nan 0.000 0.444 132 M N 0.972 120.211 119.600 -0.602 0.000 2.267 132 M HA -0.207 4.273 4.480 0.000 0.000 0.263 132 M C 0.835 177.058 176.300 -0.129 0.000 1.063 132 M CA 1.349 56.453 55.300 -0.326 0.000 1.090 132 M CB -0.397 32.007 32.600 -0.327 0.000 1.392 132 M HN 0.269 nan 8.290 nan 0.000 0.422 133 N N -0.207 118.432 118.700 -0.102 0.000 2.398 133 N HA 0.118 4.859 4.740 0.000 0.000 0.188 133 N C 0.822 176.337 175.510 0.008 0.000 1.122 133 N CA 0.741 53.774 53.050 -0.028 0.000 0.866 133 N CB 0.347 38.828 38.487 -0.010 0.000 0.970 133 N HN 0.488 nan 8.380 nan 0.000 0.462 134 G N 0.086 108.895 108.800 0.015 0.000 2.147 134 G HA2 -0.224 3.736 3.960 0.000 0.000 0.244 134 G HA3 -0.224 3.736 3.960 0.000 0.000 0.244 134 G C -0.260 174.689 174.900 0.083 0.000 1.005 134 G CA -0.257 44.881 45.100 0.063 0.000 0.713 134 G HN 0.165 nan 8.290 nan 0.000 0.515 135 I N 0.920 121.535 120.570 0.075 0.000 2.359 135 I HA 0.347 4.517 4.170 0.000 0.000 0.294 135 I C 0.970 177.172 176.117 0.141 0.000 0.987 135 I CA -1.127 60.233 61.300 0.100 0.000 1.225 135 I CB 1.500 39.548 38.000 0.081 0.000 1.366 135 I HN -0.128 nan 8.210 nan 0.000 0.466 136 V N 7.254 127.279 119.914 0.184 0.000 2.470 136 V HA 0.067 4.187 4.120 0.000 0.000 0.276 136 V C 1.165 177.377 176.094 0.196 0.000 1.040 136 V CA -0.176 62.267 62.300 0.239 0.000 1.008 136 V CB 0.740 32.772 31.823 0.349 0.000 0.990 136 V HN 0.714 nan 8.190 nan 0.000 0.477 137 Q N 2.630 122.557 119.800 0.212 0.000 2.378 137 Q HA 0.169 4.510 4.340 0.000 0.000 0.216 137 Q C 0.451 176.594 176.000 0.239 0.000 0.892 137 Q CA 0.492 56.407 55.803 0.186 0.000 0.931 137 Q CB 0.554 29.400 28.738 0.181 0.000 1.086 137 Q HN 0.873 nan 8.270 nan 0.000 0.528 138 H N -0.633 118.522 119.070 0.142 0.000 3.137 138 H HA 0.368 4.925 4.556 0.001 0.000 0.336 138 H C -2.023 173.412 175.328 0.178 0.000 1.055 138 H CA -0.670 55.456 56.048 0.130 0.000 1.349 138 H CB 1.249 31.082 29.762 0.119 0.000 1.939 138 H HN 0.055 nan 8.280 nan 0.000 0.487 139 L N 6.067 127.115 121.223 -0.293 0.000 2.385 139 L HA 0.592 4.932 4.340 0.000 0.000 0.273 139 L C -1.869 174.833 176.870 -0.279 0.000 0.990 139 L CA -0.601 54.156 54.840 -0.138 0.000 0.821 139 L CB 1.608 43.644 42.059 -0.038 0.000 1.279 139 L HN 0.615 nan 8.230 nan 0.000 0.412 140 L N 5.542 126.737 121.223 -0.047 0.000 2.409 140 L HA 0.813 5.153 4.340 0.000 0.000 0.272 140 L C -1.572 175.400 176.870 0.170 0.000 0.980 140 L CA -0.492 54.372 54.840 0.041 0.000 0.826 140 L CB 2.090 44.208 42.059 0.098 0.000 1.268 140 L HN 0.466 nan 8.230 nan 0.000 0.407 141 V N 4.035 124.011 119.914 0.103 0.000 2.483 141 V HA 0.542 4.662 4.120 0.000 0.000 0.297 141 V C -0.674 175.472 176.094 0.087 0.000 1.027 141 V CA -0.741 61.620 62.300 0.103 0.000 0.855 141 V CB 1.679 33.534 31.823 0.054 0.000 0.995 141 V HN 0.689 nan 8.190 nan 0.000 0.424 142 N N 2.960 121.723 118.700 0.104 0.000 2.392 142 N HA 0.287 5.027 4.740 0.000 0.000 0.283 142 N C 0.656 176.178 175.510 0.021 0.000 1.003 142 N CA -0.439 52.653 53.050 0.070 0.000 0.892 142 N CB 1.937 40.486 38.487 0.104 0.000 1.193 142 N HN 0.658 nan 8.380 nan 0.000 0.487 143 N N 1.692 120.382 118.700 -0.017 0.000 2.409 143 N HA 0.109 4.849 4.740 0.000 0.000 0.179 143 N C -0.324 175.135 175.510 -0.085 0.000 1.032 143 N CA 0.872 53.870 53.050 -0.087 0.000 0.898 143 N CB 0.301 38.733 38.487 -0.091 0.000 0.971 143 N HN 0.500 nan 8.380 nan 0.000 0.441 144 L N -0.793 120.414 121.223 -0.028 0.000 2.319 144 L HA 0.601 4.941 4.340 0.000 0.000 0.267 144 L C -0.075 176.805 176.870 0.017 0.000 1.011 144 L CA -1.319 53.511 54.840 -0.016 0.000 0.818 144 L CB 1.704 43.759 42.059 -0.007 0.000 1.316 144 L HN -0.172 nan 8.230 nan 0.000 0.432 145 A N 2.924 125.757 122.820 0.022 0.000 3.063 145 A HA 0.416 4.736 4.320 0.000 0.000 0.263 145 A C -0.036 177.575 177.584 0.045 0.000 1.736 145 A CA -0.221 51.843 52.037 0.045 0.000 1.408 145 A CB -1.243 17.785 19.000 0.047 0.000 1.108 145 A HN 0.561 nan 8.150 nan 0.000 0.621 146 I N -2.134 118.465 120.570 0.049 0.000 2.707 146 I HA 0.872 5.043 4.170 0.000 0.000 0.309 146 I C 0.605 176.754 176.117 0.052 0.000 1.001 146 I CA -1.003 60.321 61.300 0.041 0.000 1.129 146 I CB 1.528 39.546 38.000 0.030 0.000 1.308 146 I HN 0.246 nan 8.210 nan 0.000 0.466 147 G N 2.404 111.224 108.800 0.032 0.000 2.616 147 G HA2 0.367 4.327 3.960 0.000 0.000 0.268 147 G HA3 0.367 4.327 3.960 0.000 0.000 0.268 147 G C -0.650 174.254 174.900 0.007 0.000 1.213 147 G CA -0.691 44.425 45.100 0.027 0.000 0.926 147 G HN 0.675 nan 8.290 nan 0.000 0.523 148 R N 0.180 120.665 120.500 -0.027 0.000 2.451 148 R HA 0.316 4.656 4.340 0.000 0.000 0.307 148 R C -0.249 175.975 176.300 -0.126 0.000 0.965 148 R CA -0.457 55.561 56.100 -0.136 0.000 0.865 148 R CB 1.478 31.553 30.300 -0.375 0.000 1.174 148 R HN 0.558 nan 8.270 nan 0.000 0.455 149 S N 2.379 118.016 115.700 -0.105 0.000 2.525 149 S HA -0.039 4.431 4.470 0.000 0.000 0.285 149 S C 1.590 176.131 174.600 -0.099 0.000 1.283 149 S CA -0.062 58.087 58.200 -0.084 0.000 1.072 149 S CB 0.833 63.990 63.200 -0.072 0.000 0.867 149 S HN 0.488 nan 8.310 nan 0.000 0.492 150 V N 4.933 124.802 119.914 -0.076 0.000 2.392 150 V HA -0.134 3.986 4.120 0.000 0.000 0.249 150 V C 1.750 177.780 176.094 -0.106 0.000 1.059 150 V CA 2.554 64.813 62.300 -0.068 0.000 1.051 150 V CB -0.702 31.092 31.823 -0.049 0.000 0.658 150 V HN 0.968 nan 8.190 nan 0.000 0.455 151 D N -0.304 120.034 120.400 -0.103 0.000 2.104 151 D HA -0.225 4.415 4.640 0.000 0.000 0.194 151 D C 2.077 178.313 176.300 -0.106 0.000 0.994 151 D CA 1.776 55.712 54.000 -0.108 0.000 0.830 151 D CB -0.304 40.444 40.800 -0.087 0.000 0.959 151 D HN 0.682 nan 8.370 nan 0.000 0.452 152 E N 0.664 120.805 120.200 -0.099 0.000 2.085 152 E HA -0.177 4.173 4.350 0.000 0.000 0.194 152 E C 2.374 178.902 176.600 -0.120 0.000 0.994 152 E CA 0.713 57.053 56.400 -0.101 0.000 0.801 152 E CB -0.077 29.563 29.700 -0.099 0.000 0.743 152 E HN 0.292 nan 8.360 nan 0.000 0.453 153 I N 0.570 121.067 120.570 -0.123 0.000 2.252 153 I HA -0.269 3.902 4.170 0.000 0.000 0.245 153 I C 2.267 178.337 176.117 -0.078 0.000 1.102 153 I CA 0.427 61.667 61.300 -0.099 0.000 1.385 153 I CB -0.194 37.802 38.000 -0.007 0.000 1.064 153 I HN 0.173 nan 8.210 nan 0.000 0.414 154 L N 0.491 121.643 121.223 -0.119 0.000 2.027 154 L HA -0.152 4.189 4.340 0.000 0.000 0.206 154 L C 2.572 179.369 176.870 -0.122 0.000 1.074 154 L CA 1.640 56.383 54.840 -0.160 0.000 0.745 154 L CB -1.322 40.597 42.059 -0.232 0.000 0.898 154 L HN 0.222 nan 8.230 nan 0.000 0.433 155 R N -0.190 120.243 120.500 -0.112 0.000 2.091 155 R HA -0.157 4.183 4.340 0.000 0.000 0.238 155 R C 2.321 178.568 176.300 -0.088 0.000 1.136 155 R CA 1.417 57.461 56.100 -0.093 0.000 0.959 155 R CB -0.188 30.062 30.300 -0.085 0.000 0.856 155 R HN 0.303 nan 8.270 nan 0.000 0.437 156 I N 0.527 121.029 120.570 -0.113 0.000 2.179 156 I HA -0.309 3.862 4.170 0.000 0.000 0.242 156 I C 2.314 178.366 176.117 -0.108 0.000 1.088 156 I CA 1.339 62.554 61.300 -0.142 0.000 1.357 156 I CB -0.251 37.578 38.000 -0.285 0.000 1.051 156 I HN 0.213 nan 8.210 nan 0.000 0.409 157 I N 0.625 121.137 120.570 -0.097 0.000 2.264 157 I HA -0.315 3.855 4.170 0.000 0.000 0.248 157 I C 2.051 178.123 176.117 -0.076 0.000 1.111 157 I CA 1.324 62.579 61.300 -0.075 0.000 1.382 157 I CB -0.453 37.513 38.000 -0.058 0.000 1.060 157 I HN 0.240 nan 8.210 nan 0.000 0.418 158 D N 0.929 121.291 120.400 -0.063 0.000 2.117 158 D HA -0.128 4.512 4.640 0.000 0.000 0.197 158 D C 2.264 178.589 176.300 0.042 0.000 0.987 158 D CA 1.537 55.521 54.000 -0.027 0.000 0.829 158 D CB -0.097 40.679 40.800 -0.040 0.000 0.961 158 D HN 0.346 nan 8.370 nan 0.000 0.460 159 A N 0.528 123.363 122.820 0.024 0.000 1.930 159 A HA -0.095 4.225 4.320 0.000 0.000 0.217 159 A C 2.351 180.024 177.584 0.148 0.000 1.175 159 A CA 0.738 52.819 52.037 0.073 0.000 0.627 159 A CB -0.578 18.434 19.000 0.020 0.000 0.815 159 A HN 0.198 nan 8.150 nan 0.000 0.443 160 I N -0.554 120.075 120.570 0.099 0.000 2.315 160 I HA -0.276 3.894 4.170 0.000 0.000 0.248 160 I C 2.696 178.931 176.117 0.197 0.000 1.117 160 I CA 1.250 62.635 61.300 0.142 0.000 1.404 160 I CB -0.401 37.670 38.000 0.119 0.000 1.071 160 I HN 0.440 nan 8.210 nan 0.000 0.419 161 Q N -0.458 119.414 119.800 0.121 0.000 2.123 161 Q HA -0.209 4.131 4.340 0.000 0.000 0.199 161 Q C 2.228 178.322 176.000 0.158 0.000 0.966 161 Q CA 1.107 56.970 55.803 0.100 0.000 0.845 161 Q CB -0.245 28.468 28.738 -0.041 0.000 0.907 161 Q HN 0.581 nan 8.270 nan 0.000 0.439 162 H N 0.221 119.369 119.070 0.130 0.000 2.299 162 H HA -0.166 4.391 4.556 0.000 0.000 0.302 162 H C 2.016 177.486 175.328 0.237 0.000 1.078 162 H CA 2.056 58.232 56.048 0.213 0.000 1.323 162 H CB 0.005 29.875 29.762 0.181 0.000 1.381 162 H HN 0.364 nan 8.280 nan 0.000 0.498 163 H N 0.547 119.771 119.070 0.257 0.000 2.319 163 H HA -0.132 4.424 4.556 0.000 0.000 0.297 163 H C 2.292 177.669 175.328 0.083 0.000 1.097 163 H CA 2.247 58.398 56.048 0.172 0.000 1.285 163 H CB 0.028 29.879 29.762 0.148 0.000 1.368 163 H HN 0.430 nan 8.280 nan 0.000 0.495 164 E N -0.339 119.995 120.200 0.224 0.000 2.267 164 E HA -0.159 4.192 4.350 0.000 0.000 0.197 164 E C 1.871 178.440 176.600 -0.052 0.000 0.998 164 E CA 1.161 57.636 56.400 0.125 0.000 0.830 164 E CB 0.173 29.979 29.700 0.177 0.000 0.751 164 E HN 0.539 nan 8.360 nan 0.000 0.491 165 K N -0.911 119.384 120.400 -0.176 0.000 2.141 165 K HA 0.007 4.327 4.320 0.000 0.000 0.202 165 K C 1.096 177.348 176.600 -0.580 0.000 1.045 165 K CA 0.730 56.745 56.287 -0.454 0.000 0.971 165 K CB 0.266 32.327 32.500 -0.733 0.000 0.795 165 K HN 0.182 nan 8.250 nan 0.000 0.459 166 Y N 0.528 120.685 120.300 -0.238 0.000 2.481 166 Y HA 0.207 4.757 4.550 0.000 0.000 0.247 166 Y C 1.087 176.871 175.900 -0.194 0.000 1.151 166 Y CA -0.063 57.904 58.100 -0.222 0.000 1.238 166 Y CB 0.848 39.118 38.460 -0.316 0.000 1.179 166 Y HN 0.197 nan 8.280 nan 0.000 0.524 167 G N 0.920 109.586 108.800 -0.223 0.000 2.682 167 G HA2 -0.267 3.693 3.960 0.000 0.000 0.256 167 G HA3 -0.267 3.693 3.960 0.000 0.000 0.256 167 G C -0.836 173.922 174.900 -0.236 0.000 1.333 167 G CA -0.312 44.532 45.100 -0.426 0.000 0.904 167 G HN 0.237 nan 8.290 nan 0.000 0.569 168 D N 0.897 121.239 120.400 -0.096 0.000 2.339 168 D HA 0.415 5.055 4.640 0.000 0.000 0.256 168 D C 1.388 177.739 176.300 0.085 0.000 1.214 168 D CA 0.705 54.768 54.000 0.104 0.000 0.877 168 D CB 0.992 41.881 40.800 0.149 0.000 1.111 168 D HN 0.886 nan 8.370 nan 0.000 0.478 169 V N 0.807 120.786 119.914 0.109 0.000 2.607 169 V HA 0.409 4.530 4.120 0.000 0.000 0.228 169 V C 0.997 177.119 176.094 0.046 0.000 1.106 169 V CA 1.970 64.316 62.300 0.076 0.000 1.141 169 V CB -0.614 31.264 31.823 0.091 0.000 0.808 169 V HN 0.886 nan 8.190 nan 0.000 0.501 170 C N 0.000 119.321 119.300 0.035 0.000 2.653 170 C HA 0.000 4.460 4.460 0.000 0.000 0.325 170 C CA 0.000 59.029 59.018 0.018 0.000 1.963 170 C CB 0.000 27.745 27.740 0.009 0.000 2.134 170 C HN 0.000 nan 8.230 nan 0.000 0.568