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 3emj_1_D DATA FIRST_RESID 2 DATA SEQUENCE FIKKIKAKAN NNEINVIIEI PMNSGPIKYE FDKESGALFV DRFMQTTMSY DATA SEQUENCE PCNYGFIPDT LSNDGDPVDV LVVAHHPVVP GSVIKCRAIG VLMMEDESGL DATA SEQUENCE DEKIIAVPTS KLDITFDHIK ELDDLCEMLK KRIVHFFEHY KDLEKGKWVK DATA SEQUENCE VTGWGDKVKA ETLIKEGIDR 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 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.759 175.800 -0.068 0.000 0.967 2 F CA 0.000 57.970 58.000 -0.050 0.000 1.383 2 F CB 0.000 38.959 39.000 -0.068 0.000 1.145 3 I N 1.276 121.150 120.570 -1.161 0.000 2.756 3 I HA -0.090 4.083 4.170 0.005 0.000 0.262 3 I C 1.660 177.584 176.117 -0.322 0.000 1.225 3 I CA 1.306 62.095 61.300 -0.852 0.000 1.472 3 I CB -0.336 37.210 38.000 -0.757 0.000 1.094 3 I HN 0.140 nan 8.210 nan 0.000 0.454 4 K N 0.612 120.877 120.400 -0.226 0.000 2.352 4 K HA 0.090 4.413 4.320 0.005 0.000 0.194 4 K C 1.527 178.089 176.600 -0.062 0.000 1.038 4 K CA 0.535 56.757 56.287 -0.108 0.000 1.023 4 K CB 0.253 32.707 32.500 -0.076 0.000 0.840 4 K HN 0.079 nan 8.250 nan 0.000 0.519 5 K N -0.102 120.270 120.400 -0.047 0.000 2.358 5 K HA 0.252 4.576 4.320 0.005 0.000 0.197 5 K C -0.376 176.222 176.600 -0.003 0.000 1.025 5 K CA 0.102 56.385 56.287 -0.007 0.000 1.104 5 K CB 0.615 33.131 32.500 0.027 0.000 0.855 5 K HN 0.031 nan 8.250 nan 0.000 0.531 6 I N 2.026 122.583 120.570 -0.022 0.000 2.377 6 I HA 0.132 4.305 4.170 0.005 0.000 0.293 6 I C -0.459 175.636 176.117 -0.037 0.000 0.987 6 I CA -0.952 60.335 61.300 -0.021 0.000 1.185 6 I CB 1.440 39.430 38.000 -0.017 0.000 1.341 6 I HN -0.228 nan 8.210 nan 0.000 0.455 7 K N 3.853 124.235 120.400 -0.030 0.000 2.126 7 K HA 0.468 4.791 4.320 0.005 0.000 0.257 7 K C 0.816 177.394 176.600 -0.037 0.000 1.007 7 K CA -0.274 55.996 56.287 -0.029 0.000 0.928 7 K CB 0.847 33.334 32.500 -0.022 0.000 1.013 7 K HN 0.661 nan 8.250 nan 0.000 0.473 8 A N 1.838 124.639 122.820 -0.031 0.000 1.970 8 A HA -0.022 4.301 4.320 0.005 0.000 0.216 8 A C 0.202 177.765 177.584 -0.036 0.000 1.170 8 A CA 1.139 53.156 52.037 -0.033 0.000 0.645 8 A CB -0.048 18.940 19.000 -0.019 0.000 0.816 8 A HN 0.548 nan 8.150 nan 0.000 0.447 9 K N -0.949 119.434 120.400 -0.029 0.000 2.244 9 K HA 0.597 4.920 4.320 0.005 0.000 0.260 9 K C 0.459 177.043 176.600 -0.026 0.000 0.951 9 K CA 0.177 56.448 56.287 -0.027 0.000 0.826 9 K CB 1.732 34.220 32.500 -0.020 0.000 1.108 9 K HN 0.105 nan 8.250 nan 0.000 0.433 10 A N 3.561 126.364 122.820 -0.029 0.000 2.178 10 A HA 0.033 4.356 4.320 0.005 0.000 0.211 10 A C 0.369 177.941 177.584 -0.019 0.000 1.157 10 A CA 0.996 53.017 52.037 -0.026 0.000 0.780 10 A CB -0.558 18.424 19.000 -0.031 0.000 0.828 10 A HN 1.013 nan 8.150 nan 0.000 0.476 11 N N -3.033 115.657 118.700 -0.017 0.000 3.274 11 N HA -0.115 4.628 4.740 0.005 0.000 0.370 11 N C 0.259 175.762 175.510 -0.012 0.000 1.316 11 N CA -0.008 53.035 53.050 -0.013 0.000 0.854 11 N CB -0.536 37.945 38.487 -0.010 0.000 2.158 11 N HN -0.042 nan 8.380 nan 0.000 0.399 12 N N 0.221 118.916 118.700 -0.009 0.000 2.270 12 N HA -0.045 4.698 4.740 0.005 0.000 0.181 12 N C 1.091 176.596 175.510 -0.008 0.000 1.016 12 N CA 1.772 54.817 53.050 -0.007 0.000 0.870 12 N CB -0.326 38.159 38.487 -0.004 0.000 0.979 12 N HN 0.460 nan 8.380 nan 0.000 0.431 13 N N -0.270 118.425 118.700 -0.009 0.000 2.405 13 N HA 0.051 4.795 4.740 0.005 0.000 0.175 13 N C -0.864 174.637 175.510 -0.015 0.000 1.051 13 N CA 0.500 53.544 53.050 -0.009 0.000 0.899 13 N CB 0.389 38.873 38.487 -0.006 0.000 1.000 13 N HN 0.277 nan 8.380 nan 0.000 0.451 14 E N -0.163 120.025 120.200 -0.019 0.000 2.266 14 E HA 0.386 4.739 4.350 0.005 0.000 0.268 14 E C -0.809 175.771 176.600 -0.032 0.000 0.879 14 E CA -0.740 55.644 56.400 -0.027 0.000 0.762 14 E CB 2.438 32.122 29.700 -0.026 0.000 1.199 14 E HN 0.230 nan 8.360 nan 0.000 0.422 15 I N -0.493 120.051 120.570 -0.043 0.000 2.441 15 I HA 0.506 4.679 4.170 0.005 0.000 0.295 15 I C -0.507 175.568 176.117 -0.069 0.000 0.994 15 I CA -1.126 60.143 61.300 -0.052 0.000 1.144 15 I CB 1.374 39.342 38.000 -0.052 0.000 1.314 15 I HN 0.173 nan 8.210 nan 0.000 0.445 16 N N 5.003 123.659 118.700 -0.075 0.000 2.430 16 N HA 0.358 5.101 4.740 0.005 0.000 0.265 16 N C -0.837 174.586 175.510 -0.144 0.000 1.100 16 N CA -0.173 52.819 53.050 -0.097 0.000 0.961 16 N CB 1.987 40.422 38.487 -0.086 0.000 1.075 16 N HN 0.456 nan 8.380 nan 0.000 0.478 17 V N 4.164 123.976 119.914 -0.169 0.000 2.444 17 V HA 0.402 4.525 4.120 0.005 0.000 0.294 17 V C 0.414 176.329 176.094 -0.298 0.000 1.022 17 V CA -0.741 61.412 62.300 -0.244 0.000 0.850 17 V CB 1.502 33.212 31.823 -0.188 0.000 0.992 17 V HN 0.463 nan 8.190 nan 0.000 0.426 18 I N 5.915 126.168 120.570 -0.529 0.000 2.337 18 I HA 0.336 4.509 4.170 0.005 0.000 0.291 18 I C 0.072 175.971 176.117 -0.364 0.000 1.046 18 I CA -0.265 60.728 61.300 -0.512 0.000 1.324 18 I CB 1.180 38.666 38.000 -0.858 0.000 1.409 18 I HN 0.601 nan 8.210 nan 0.000 0.494 19 I N 5.676 126.177 120.570 -0.115 0.000 2.395 19 I HA 0.161 4.334 4.170 0.005 0.000 0.289 19 I C 0.669 176.901 176.117 0.191 0.000 1.023 19 I CA 0.604 61.911 61.300 0.011 0.000 1.350 19 I CB 0.850 38.850 38.000 0.001 0.000 1.409 19 I HN 0.610 nan 8.210 nan 0.000 0.507 20 E N 5.663 126.016 120.200 0.254 0.000 2.175 20 E HA 0.311 4.664 4.350 0.005 0.000 0.195 20 E C -0.324 176.402 176.600 0.209 0.000 0.934 20 E CA 0.474 57.067 56.400 0.322 0.000 0.870 20 E CB 0.358 30.330 29.700 0.452 0.000 0.838 20 E HN 0.590 nan 8.360 nan 0.000 0.474 21 I N 2.701 123.366 120.570 0.159 0.000 2.410 21 I HA 0.290 4.463 4.170 0.005 0.000 0.286 21 I C -2.593 173.519 176.117 -0.007 0.000 1.009 21 I CA -2.716 58.585 61.300 0.001 0.000 1.111 21 I CB 1.743 39.481 38.000 -0.437 0.000 1.262 21 I HN -0.213 nan 8.210 nan 0.000 0.443 22 P HA 0.145 nan 4.420 nan 0.000 0.271 22 P C -0.031 177.294 177.300 0.042 0.000 1.218 22 P CA -0.462 62.664 63.100 0.044 0.000 0.780 22 P CB 0.574 32.306 31.700 0.053 0.000 0.901 23 M N 2.849 122.484 119.600 0.059 0.000 2.209 23 M HA -0.161 4.322 4.480 0.005 0.000 0.361 23 M C 0.516 176.842 176.300 0.044 0.000 1.211 23 M CA 1.242 56.573 55.300 0.052 0.000 0.899 23 M CB -0.456 32.176 32.600 0.054 0.000 1.817 23 M HN 0.442 nan 8.290 nan 0.000 0.476 24 N N 1.159 119.872 118.700 0.022 0.000 2.710 24 N HA -0.154 4.589 4.740 0.005 0.000 0.249 24 N C -0.882 174.656 175.510 0.047 0.000 1.059 24 N CA 0.765 53.831 53.050 0.026 0.000 0.720 24 N CB -0.998 37.508 38.487 0.032 0.000 0.983 24 N HN 0.524 nan 8.380 nan 0.000 0.544 25 S N -1.308 114.425 115.700 0.055 0.000 2.745 25 S HA 0.729 5.202 4.470 0.005 0.000 0.292 25 S C 1.497 176.139 174.600 0.069 0.000 1.133 25 S CA -0.256 57.982 58.200 0.063 0.000 0.998 25 S CB 1.662 64.901 63.200 0.065 0.000 1.087 25 S HN 0.437 nan 8.310 nan 0.000 0.551 26 G N 1.573 110.411 108.800 0.064 0.000 2.597 26 G HA2 0.101 4.064 3.960 0.005 0.000 0.194 26 G HA3 0.101 4.064 3.960 0.005 0.000 0.194 26 G C -1.667 173.277 174.900 0.074 0.000 1.625 26 G CA -0.076 45.064 45.100 0.066 0.000 1.050 26 G HN 0.565 nan 8.290 nan 0.000 0.531 27 P HA 0.181 nan 4.420 nan 0.000 0.251 27 P C 0.209 177.489 177.300 -0.033 0.000 1.223 27 P CA 0.074 63.220 63.100 0.076 0.000 0.796 27 P CB 0.279 32.052 31.700 0.121 0.000 1.068 28 I N 1.355 121.829 120.570 -0.160 0.000 2.379 28 I HA 0.154 4.327 4.170 0.005 0.000 0.290 28 I C 0.839 176.652 176.117 -0.507 0.000 1.063 28 I CA -0.685 60.323 61.300 -0.486 0.000 1.351 28 I CB -0.029 37.503 38.000 -0.780 0.000 1.410 28 I HN -0.088 nan 8.210 nan 0.000 0.505 29 K N 7.457 127.606 120.400 -0.418 0.000 2.257 29 K HA 0.266 4.590 4.320 0.005 0.000 0.270 29 K C -1.129 175.314 176.600 -0.262 0.000 1.098 29 K CA -0.399 55.747 56.287 -0.235 0.000 0.943 29 K CB 0.281 32.771 32.500 -0.016 0.000 1.316 29 K HN 0.258 nan 8.250 nan 0.000 0.447 30 Y N 1.845 122.093 120.300 -0.086 0.000 2.301 30 Y HA 0.245 4.798 4.550 0.005 0.000 0.325 30 Y C 0.164 176.076 175.900 0.021 0.000 1.203 30 Y CA -0.372 57.688 58.100 -0.066 0.000 1.255 30 Y CB 1.253 39.652 38.460 -0.102 0.000 1.232 30 Y HN 0.523 nan 8.280 nan 0.000 0.501 31 E N 2.100 122.428 120.200 0.212 0.000 2.274 31 E HA 0.320 4.673 4.350 0.005 0.000 0.269 31 E C -1.693 175.007 176.600 0.167 0.000 0.891 31 E CA -0.672 55.849 56.400 0.202 0.000 0.784 31 E CB 1.013 30.804 29.700 0.152 0.000 1.225 31 E HN 0.450 nan 8.360 nan 0.000 0.412 32 F N 2.410 122.485 119.950 0.209 0.000 2.529 32 F HA 0.067 4.598 4.527 0.006 0.000 0.365 32 F C 0.782 176.627 175.800 0.075 0.000 1.102 32 F CA 0.274 58.390 58.000 0.193 0.000 1.271 32 F CB 0.593 39.751 39.000 0.263 0.000 1.120 32 F HN 0.426 nan 8.300 nan 0.000 0.579 33 D N 2.833 123.443 120.400 0.350 0.000 2.347 33 D HA 0.196 4.839 4.640 0.005 0.000 0.235 33 D C 0.298 176.689 176.300 0.152 0.000 1.149 33 D CA -0.463 53.638 54.000 0.168 0.000 0.850 33 D CB 1.093 41.979 40.800 0.144 0.000 1.061 33 D HN 0.306 nan 8.370 nan 0.000 0.487 34 K N 2.284 122.694 120.400 0.016 0.000 2.432 34 K HA -0.005 4.318 4.320 0.005 0.000 0.196 34 K C 1.315 177.904 176.600 -0.018 0.000 1.038 34 K CA 0.351 56.617 56.287 -0.036 0.000 0.986 34 K CB 0.095 32.521 32.500 -0.123 0.000 0.782 34 K HN 0.427 nan 8.250 nan 0.000 0.485 35 E N 0.427 120.628 120.200 0.002 0.000 2.000 35 E HA -0.167 4.186 4.350 0.005 0.000 0.199 35 E C 1.612 178.239 176.600 0.044 0.000 1.011 35 E CA 2.256 58.663 56.400 0.013 0.000 0.836 35 E CB -0.097 29.610 29.700 0.013 0.000 0.778 35 E HN 0.307 nan 8.360 nan 0.000 0.462 36 S N -2.131 113.629 115.700 0.101 0.000 2.503 36 S HA 0.257 4.730 4.470 0.005 0.000 0.215 36 S C 1.592 176.297 174.600 0.176 0.000 1.003 36 S CA 0.409 58.689 58.200 0.133 0.000 0.910 36 S CB 0.721 64.026 63.200 0.175 0.000 0.790 36 S HN 0.531 nan 8.310 nan 0.000 0.514 37 G N 1.372 110.305 108.800 0.221 0.000 2.148 37 G HA2 -0.148 3.815 3.960 0.005 0.000 0.254 37 G HA3 -0.148 3.815 3.960 0.005 0.000 0.254 37 G C 0.240 175.484 174.900 0.572 0.000 0.981 37 G CA -0.046 45.253 45.100 0.331 0.000 0.670 37 G HN 1.252 nan 8.290 nan 0.000 0.528 38 A N -0.250 122.809 122.820 0.399 0.000 2.450 38 A HA 0.641 4.964 4.320 0.005 0.000 0.255 38 A C 0.398 178.056 177.584 0.123 0.000 1.096 38 A CA 0.004 52.184 52.037 0.237 0.000 0.778 38 A CB 0.665 19.762 19.000 0.162 0.000 1.031 38 A HN 1.340 nan 8.150 nan 0.000 0.494 39 L N 3.462 124.523 121.223 -0.269 0.000 2.325 39 L HA 0.500 4.843 4.340 0.005 0.000 0.284 39 L C -1.021 175.668 176.870 -0.303 0.000 1.089 39 L CA 0.337 54.847 54.840 -0.549 0.000 0.836 39 L CB -0.535 41.035 42.059 -0.816 0.000 1.184 39 L HN 0.534 nan 8.230 nan 0.000 0.444 40 F N 3.808 123.693 119.950 -0.108 0.000 2.422 40 F HA 0.413 4.943 4.527 0.005 0.000 0.333 40 F C 0.192 176.011 175.800 0.032 0.000 1.095 40 F CA -0.622 57.372 58.000 -0.011 0.000 1.038 40 F CB 1.639 40.634 39.000 -0.007 0.000 1.156 40 F HN 0.024 nan 8.300 nan 0.000 0.483 41 V N 3.308 123.313 119.914 0.151 0.000 2.415 41 V HA -0.037 4.087 4.120 0.005 0.000 0.267 41 V C 0.563 176.658 176.094 0.003 0.000 1.042 41 V CA 0.161 62.430 62.300 -0.051 0.000 1.000 41 V CB 0.795 32.476 31.823 -0.237 0.000 1.015 41 V HN 0.808 nan 8.190 nan 0.000 0.478 42 D N 4.425 124.801 120.400 -0.041 0.000 2.162 42 D HA 0.029 4.672 4.640 0.005 0.000 0.203 42 D C 0.877 177.155 176.300 -0.036 0.000 0.967 42 D CA 1.044 55.042 54.000 -0.003 0.000 0.840 42 D CB 0.407 41.216 40.800 0.016 0.000 0.972 42 D HN 0.591 nan 8.370 nan 0.000 0.482 43 R N -1.726 118.695 120.500 -0.132 0.000 2.664 43 R HA 0.275 4.618 4.340 0.005 0.000 0.260 43 R C -1.544 174.613 176.300 -0.240 0.000 1.062 43 R CA -0.595 55.460 56.100 -0.075 0.000 0.902 43 R CB 0.990 31.280 30.300 -0.016 0.000 1.258 43 R HN -0.123 nan 8.270 nan 0.000 0.465 44 F N 3.221 123.149 119.950 -0.037 0.000 2.371 44 F HA 0.403 4.932 4.527 0.005 0.000 0.363 44 F C 0.699 176.492 175.800 -0.012 0.000 1.122 44 F CA -0.483 57.496 58.000 -0.034 0.000 1.129 44 F CB 0.966 39.949 39.000 -0.027 0.000 1.173 44 F HN 0.146 nan 8.300 nan 0.000 0.489 45 M N 3.306 122.980 119.600 0.124 0.000 2.248 45 M HA 0.073 4.556 4.480 0.005 0.000 0.337 45 M C 0.955 177.319 176.300 0.106 0.000 1.121 45 M CA 0.156 55.518 55.300 0.102 0.000 1.155 45 M CB 0.782 33.466 32.600 0.140 0.000 1.514 45 M HN 0.587 nan 8.290 nan 0.000 0.452 46 Q N 0.409 120.248 119.800 0.064 0.000 2.317 46 Q HA 0.103 4.446 4.340 0.005 0.000 0.220 46 Q C 0.775 176.802 176.000 0.045 0.000 0.873 46 Q CA 0.437 56.270 55.803 0.050 0.000 0.936 46 Q CB 0.502 29.255 28.738 0.025 0.000 1.105 46 Q HN 0.910 nan 8.270 nan 0.000 0.520 47 T N -1.498 113.087 114.554 0.050 0.000 2.849 47 T HA 0.202 4.555 4.350 0.005 0.000 0.276 47 T C 1.264 176.012 174.700 0.080 0.000 0.971 47 T CA 0.037 62.170 62.100 0.055 0.000 0.949 47 T CB 1.113 70.013 68.868 0.053 0.000 1.093 47 T HN 0.110 nan 8.240 nan 0.000 0.545 48 T N -1.486 113.115 114.554 0.079 0.000 3.129 48 T HA 0.263 4.616 4.350 0.005 0.000 0.251 48 T C 0.819 175.586 174.700 0.112 0.000 1.117 48 T CA -0.221 61.929 62.100 0.084 0.000 1.034 48 T CB -0.591 68.317 68.868 0.066 0.000 0.968 48 T HN 0.557 nan 8.240 nan 0.000 0.526 49 M N 2.807 122.499 119.600 0.152 0.000 2.235 49 M HA 0.402 4.885 4.480 0.005 0.000 0.351 49 M C 0.103 176.550 176.300 0.245 0.000 1.178 49 M CA -0.453 54.981 55.300 0.223 0.000 1.143 49 M CB 1.005 33.795 32.600 0.315 0.000 1.530 49 M HN 0.245 nan 8.290 nan 0.000 0.461 50 S N 0.891 116.675 115.700 0.140 0.000 2.648 50 S HA 0.583 5.056 4.470 0.005 0.000 0.305 50 S C -0.892 173.485 174.600 -0.372 0.000 1.094 50 S CA -1.015 57.221 58.200 0.060 0.000 0.983 50 S CB 0.768 64.008 63.200 0.067 0.000 1.101 50 S HN 0.476 nan 8.310 nan 0.000 0.514 51 Y N 2.505 122.459 120.300 -0.578 0.000 2.712 51 Y HA 0.180 4.733 4.550 0.004 0.000 0.333 51 Y C -1.316 174.213 175.900 -0.618 0.000 1.225 51 Y CA -0.982 56.547 58.100 -0.952 0.000 1.499 51 Y CB 0.296 38.489 38.460 -0.445 0.000 1.288 51 Y HN 0.539 nan 8.280 nan 0.000 0.575 52 P HA 0.099 nan 4.420 nan 0.000 0.245 52 P C -0.574 176.697 177.300 -0.049 0.000 1.203 52 P CA 0.603 63.566 63.100 -0.230 0.000 0.792 52 P CB 0.318 31.900 31.700 -0.198 0.000 0.997 53 C N -1.804 117.504 119.300 0.014 0.000 3.340 53 C HA 0.422 4.885 4.460 0.005 0.000 0.333 53 C C -0.287 174.786 174.990 0.138 0.000 1.464 53 C CA -1.211 57.857 59.018 0.084 0.000 1.337 53 C CB 0.614 28.424 27.740 0.116 0.000 1.740 53 C HN 0.008 nan 8.230 nan 0.000 0.450 54 N N 1.065 119.828 118.700 0.105 0.000 2.468 54 N HA 0.224 4.967 4.740 0.005 0.000 0.265 54 N C -1.177 174.441 175.510 0.180 0.000 1.199 54 N CA 0.356 53.469 53.050 0.105 0.000 0.928 54 N CB 0.294 38.806 38.487 0.043 0.000 1.059 54 N HN 0.777 nan 8.380 nan 0.000 0.467 55 Y N 0.907 121.242 120.300 0.059 0.000 2.376 55 Y HA 0.625 5.178 4.550 0.005 0.000 0.340 55 Y C 0.335 176.304 175.900 0.114 0.000 0.965 55 Y CA -0.326 57.846 58.100 0.120 0.000 1.078 55 Y CB 1.134 39.709 38.460 0.192 0.000 1.193 55 Y HN 0.596 nan 8.280 nan 0.000 0.452 56 G N 3.844 112.318 108.800 -0.543 0.000 2.604 56 G HA2 0.469 4.433 3.960 0.005 0.000 0.242 56 G HA3 0.469 4.433 3.960 0.005 0.000 0.242 56 G C -1.787 172.957 174.900 -0.260 0.000 1.208 56 G CA -0.323 44.623 45.100 -0.256 0.000 0.912 56 G HN 0.863 nan 8.290 nan 0.000 0.502 57 F N -1.435 118.392 119.950 -0.204 0.000 2.686 57 F HA 0.778 5.308 4.527 0.005 0.000 0.311 57 F C -1.084 174.654 175.800 -0.104 0.000 1.128 57 F CA -1.570 56.339 58.000 -0.151 0.000 0.946 57 F CB 1.093 40.040 39.000 -0.088 0.000 1.336 57 F HN 0.406 nan 8.300 nan 0.000 0.457 58 I N 3.960 124.553 120.570 0.038 0.000 2.352 58 I HA 0.308 4.481 4.170 0.005 0.000 0.290 58 I C -2.103 174.081 176.117 0.112 0.000 1.036 58 I CA -1.972 59.305 61.300 -0.039 0.000 1.336 58 I CB 0.917 38.910 38.000 -0.012 0.000 1.407 58 I HN 0.340 nan 8.210 nan 0.000 0.497 59 P HA -0.048 nan 4.420 nan 0.000 0.270 59 P C -0.048 177.274 177.300 0.036 0.000 1.223 59 P CA 0.230 63.375 63.100 0.075 0.000 0.785 59 P CB 0.655 32.316 31.700 -0.065 0.000 0.923 60 D N -1.208 119.210 120.400 0.029 0.000 2.945 60 D HA -0.129 4.514 4.640 0.005 0.000 0.225 60 D C -0.463 175.842 176.300 0.008 0.000 1.158 60 D CA 1.716 55.717 54.000 0.002 0.000 0.805 60 D CB -1.443 39.349 40.800 -0.014 0.000 1.098 60 D HN 0.638 nan 8.370 nan 0.000 0.426 61 T N -2.793 111.777 114.554 0.027 0.000 2.930 61 T HA 0.737 5.090 4.350 0.005 0.000 0.290 61 T C -0.476 174.229 174.700 0.007 0.000 1.052 61 T CA -1.125 60.986 62.100 0.019 0.000 1.017 61 T CB 2.254 71.141 68.868 0.033 0.000 1.137 61 T HN 0.020 nan 8.240 nan 0.000 0.511 62 L N 2.891 124.113 121.223 -0.001 0.000 2.491 62 L HA 0.465 4.808 4.340 0.005 0.000 0.267 62 L C 0.631 177.496 176.870 -0.009 0.000 0.971 62 L CA -0.533 54.301 54.840 -0.011 0.000 0.857 62 L CB 1.379 43.429 42.059 -0.016 0.000 1.226 62 L HN 1.135 nan 8.230 nan 0.000 0.408 63 S N 1.642 117.337 115.700 -0.010 0.000 2.641 63 S HA 0.182 4.655 4.470 0.005 0.000 0.261 63 S C 1.066 175.658 174.600 -0.013 0.000 1.257 63 S CA -0.274 57.921 58.200 -0.008 0.000 0.983 63 S CB 1.026 64.222 63.200 -0.006 0.000 0.990 63 S HN 0.589 nan 8.310 nan 0.000 0.572 64 N N 1.689 120.381 118.700 -0.013 0.000 2.166 64 N HA -0.153 4.590 4.740 0.005 0.000 0.186 64 N C 0.983 176.482 175.510 -0.018 0.000 1.019 64 N CA 1.623 54.665 53.050 -0.015 0.000 0.856 64 N CB -0.550 37.929 38.487 -0.014 0.000 0.993 64 N HN 0.823 nan 8.380 nan 0.000 0.426 65 D N -1.230 119.157 120.400 -0.020 0.000 2.338 65 D HA 0.098 4.741 4.640 0.005 0.000 0.239 65 D C 1.179 177.462 176.300 -0.028 0.000 1.095 65 D CA 0.691 54.676 54.000 -0.025 0.000 0.888 65 D CB -0.722 40.062 40.800 -0.027 0.000 0.899 65 D HN 0.311 nan 8.370 nan 0.000 0.525 66 G N -0.176 108.608 108.800 -0.027 0.000 2.184 66 G HA2 -0.260 3.703 3.960 0.005 0.000 0.264 66 G HA3 -0.260 3.703 3.960 0.005 0.000 0.264 66 G C -0.080 174.793 174.900 -0.044 0.000 0.975 66 G CA 0.359 45.439 45.100 -0.034 0.000 0.642 66 G HN 0.473 nan 8.290 nan 0.000 0.536 67 D N 1.145 121.519 120.400 -0.042 0.000 2.388 67 D HA 0.507 5.151 4.640 0.005 0.000 0.254 67 D C -2.109 174.160 176.300 -0.052 0.000 1.111 67 D CA -1.366 52.598 54.000 -0.060 0.000 0.993 67 D CB 0.865 41.639 40.800 -0.043 0.000 1.118 67 D HN 0.096 nan 8.370 nan 0.000 0.502 68 P HA 0.039 nan 4.420 nan 0.000 0.273 68 P C -0.369 176.951 177.300 0.034 0.000 1.250 68 P CA -0.427 62.663 63.100 -0.017 0.000 0.793 68 P CB 0.522 32.203 31.700 -0.033 0.000 1.011 69 V N 1.760 121.713 119.914 0.065 0.000 2.508 69 V HA 0.063 4.186 4.120 0.005 0.000 0.281 69 V C 0.433 176.576 176.094 0.081 0.000 1.041 69 V CA 0.282 62.614 62.300 0.054 0.000 1.016 69 V CB -0.124 31.718 31.823 0.031 0.000 0.984 69 V HN 0.449 nan 8.190 nan 0.000 0.478 70 D N 3.242 123.675 120.400 0.054 0.000 2.304 70 D HA 0.545 5.188 4.640 0.005 0.000 0.247 70 D C -0.418 175.853 176.300 -0.048 0.000 1.089 70 D CA 0.069 54.069 54.000 -0.001 0.000 0.910 70 D CB 1.867 42.719 40.800 0.086 0.000 1.199 70 D HN 0.302 nan 8.370 nan 0.000 0.426 71 V N 2.294 122.107 119.914 -0.167 0.000 2.733 71 V HA 0.276 4.399 4.120 0.005 0.000 0.306 71 V C -0.217 175.837 176.094 -0.066 0.000 1.084 71 V CA -0.818 61.427 62.300 -0.092 0.000 0.905 71 V CB 1.873 33.639 31.823 -0.096 0.000 1.010 71 V HN 0.335 nan 8.190 nan 0.000 0.424 72 L N 4.539 125.823 121.223 0.101 0.000 2.261 72 L HA 0.451 4.794 4.340 0.005 0.000 0.289 72 L C -0.313 176.604 176.870 0.079 0.000 1.059 72 L CA -0.475 54.483 54.840 0.198 0.000 0.816 72 L CB 1.401 43.631 42.059 0.284 0.000 1.191 72 L HN 0.430 nan 8.230 nan 0.000 0.431 73 V N 5.125 125.060 119.914 0.035 0.000 2.339 73 V HA 0.117 4.240 4.120 0.005 0.000 0.261 73 V C 0.469 176.531 176.094 -0.054 0.000 1.058 73 V CA -0.583 61.688 62.300 -0.049 0.000 0.897 73 V CB 1.279 33.050 31.823 -0.086 0.000 1.052 73 V HN 0.388 nan 8.190 nan 0.000 0.480 74 V N 5.402 125.267 119.914 -0.081 0.000 2.485 74 V HA 0.517 4.640 4.120 0.005 0.000 0.287 74 V C 0.667 176.591 176.094 -0.283 0.000 1.022 74 V CA 0.703 62.947 62.300 -0.093 0.000 1.067 74 V CB 0.502 32.301 31.823 -0.040 0.000 0.967 74 V HN 1.027 nan 8.190 nan 0.000 0.479 75 A N 3.154 125.883 122.820 -0.152 0.000 2.593 75 A HA 0.635 4.958 4.320 0.005 0.000 0.290 75 A C 0.147 177.732 177.584 0.001 0.000 1.126 75 A CA -0.558 51.370 52.037 -0.181 0.000 0.695 75 A CB 0.816 19.741 19.000 -0.125 0.000 1.290 75 A HN 0.856 nan 8.150 nan 0.000 0.414 76 H N -0.178 119.017 119.070 0.210 0.000 2.529 76 H HA 0.131 4.690 4.556 0.005 0.000 0.277 76 H C -0.119 174.948 175.328 -0.435 0.000 0.999 76 H CA 1.329 57.325 56.048 -0.086 0.000 1.256 76 H CB 0.138 29.829 29.762 -0.119 0.000 1.402 76 H HN 0.556 nan 8.280 nan 0.000 0.566 77 H N -1.417 117.760 119.070 0.178 0.000 3.046 77 H HA 0.175 4.734 4.556 0.004 0.000 0.361 77 H C -2.633 172.734 175.328 0.065 0.000 1.235 77 H CA -1.944 54.171 56.048 0.111 0.000 1.146 77 H CB 1.719 31.543 29.762 0.103 0.000 1.859 77 H HN 0.005 nan 8.280 nan 0.000 0.548 78 P HA 0.103 nan 4.420 nan 0.000 0.275 78 P C -0.088 177.263 177.300 0.084 0.000 1.228 78 P CA -0.317 62.846 63.100 0.105 0.000 0.786 78 P CB 1.315 33.068 31.700 0.089 0.000 0.927 79 V N 0.509 120.454 119.914 0.050 0.000 3.019 79 V HA 0.464 4.587 4.120 0.005 0.000 0.317 79 V C -0.012 176.088 176.094 0.010 0.000 1.094 79 V CA -1.122 61.191 62.300 0.023 0.000 1.000 79 V CB 1.790 33.617 31.823 0.007 0.000 1.060 79 V HN 0.252 nan 8.190 nan 0.000 0.443 80 V N 3.959 123.867 119.914 -0.010 0.000 2.585 80 V HA 0.273 4.396 4.120 0.005 0.000 0.296 80 V C -1.931 174.140 176.094 -0.038 0.000 1.035 80 V CA -1.058 61.225 62.300 -0.029 0.000 1.084 80 V CB 1.094 32.892 31.823 -0.042 0.000 0.953 80 V HN 1.004 nan 8.190 nan 0.000 0.483 81 P HA 0.198 nan 4.420 nan 0.000 0.264 81 P C 0.812 178.113 177.300 0.002 0.000 1.183 81 P CA 1.326 64.378 63.100 -0.079 0.000 0.763 81 P CB 0.468 31.960 31.700 -0.346 0.000 0.807 82 G N 1.627 110.551 108.800 0.207 0.000 2.234 82 G HA2 -0.229 3.734 3.960 0.005 0.000 0.235 82 G HA3 -0.229 3.734 3.960 0.005 0.000 0.235 82 G C 0.341 175.208 174.900 -0.055 0.000 0.997 82 G CA 0.219 45.470 45.100 0.252 0.000 0.623 82 G HN 0.824 nan 8.290 nan 0.000 0.514 83 S N -0.298 115.373 115.700 -0.048 0.000 2.617 83 S HA 0.705 5.178 4.470 0.005 0.000 0.269 83 S C 0.011 174.556 174.600 -0.092 0.000 1.292 83 S CA -0.014 58.131 58.200 -0.092 0.000 1.010 83 S CB 2.358 65.518 63.200 -0.066 0.000 0.944 83 S HN 1.182 nan 8.310 nan 0.000 0.536 84 V N 3.037 122.890 119.914 -0.102 0.000 2.448 84 V HA 0.506 4.629 4.120 0.005 0.000 0.295 84 V C -0.021 176.019 176.094 -0.090 0.000 1.025 84 V CA -0.833 61.403 62.300 -0.107 0.000 0.859 84 V CB 1.107 32.872 31.823 -0.098 0.000 0.988 84 V HN 0.967 nan 8.190 nan 0.000 0.431 85 I N 3.451 123.962 120.570 -0.099 0.000 2.377 85 I HA 0.554 4.727 4.170 0.005 0.000 0.293 85 I C -0.093 175.970 176.117 -0.091 0.000 0.987 85 I CA -0.666 60.582 61.300 -0.087 0.000 1.185 85 I CB 1.375 39.325 38.000 -0.083 0.000 1.341 85 I HN 0.589 nan 8.210 nan 0.000 0.455 86 K N 7.119 127.475 120.400 -0.074 0.000 2.312 86 K HA 0.428 4.751 4.320 0.005 0.000 0.287 86 K C -0.900 175.654 176.600 -0.077 0.000 1.062 86 K CA -0.430 55.816 56.287 -0.069 0.000 0.934 86 K CB 0.729 33.199 32.500 -0.050 0.000 1.027 86 K HN 0.638 nan 8.250 nan 0.000 0.478 87 C N 1.559 120.810 119.300 -0.082 0.000 3.308 87 C HA 0.672 5.135 4.460 0.005 0.000 0.360 87 C C -0.901 174.048 174.990 -0.068 0.000 1.695 87 C CA -1.342 57.620 59.018 -0.093 0.000 1.366 87 C CB 1.377 29.047 27.740 -0.117 0.000 2.121 87 C HN 0.977 nan 8.230 nan 0.000 0.442 88 R N 0.295 120.754 120.500 -0.068 0.000 2.651 88 R HA 0.798 5.141 4.340 0.005 0.000 0.278 88 R C -1.091 175.183 176.300 -0.044 0.000 1.010 88 R CA -0.280 55.793 56.100 -0.045 0.000 0.896 88 R CB 1.504 31.786 30.300 -0.030 0.000 1.211 88 R HN 0.945 nan 8.270 nan 0.000 0.456 89 A N 2.581 125.384 122.820 -0.027 0.000 2.304 89 A HA 0.562 4.885 4.320 0.005 0.000 0.301 89 A C 0.689 178.269 177.584 -0.006 0.000 1.132 89 A CA -0.848 51.180 52.037 -0.016 0.000 0.819 89 A CB 0.142 19.139 19.000 -0.006 0.000 1.094 89 A HN 0.982 nan 8.150 nan 0.000 0.492 90 I N -1.704 118.869 120.570 0.005 0.000 4.557 90 I HA 0.608 4.781 4.170 0.005 0.000 0.333 90 I C 0.495 176.631 176.117 0.030 0.000 1.332 90 I CA 0.202 61.507 61.300 0.009 0.000 1.240 90 I CB 0.567 38.565 38.000 -0.003 0.000 1.312 90 I HN 0.791 nan 8.210 nan 0.000 0.457 91 G N 0.831 109.664 108.800 0.055 0.000 2.441 91 G HA2 0.496 4.459 3.960 0.005 0.000 0.294 91 G HA3 0.496 4.459 3.960 0.005 0.000 0.294 91 G C -2.009 172.962 174.900 0.119 0.000 1.393 91 G CA 0.013 45.175 45.100 0.103 0.000 0.796 91 G HN 0.415 nan 8.290 nan 0.000 0.494 92 V N -0.703 119.308 119.914 0.162 0.000 2.925 92 V HA 0.872 4.996 4.120 0.005 0.000 0.311 92 V C -1.584 174.582 176.094 0.120 0.000 1.104 92 V CA -0.942 61.424 62.300 0.110 0.000 0.954 92 V CB 1.788 33.639 31.823 0.045 0.000 1.022 92 V HN 1.254 nan 8.190 nan 0.000 0.427 93 L N 5.889 127.086 121.223 -0.044 0.000 2.309 93 L HA 0.794 5.137 4.340 0.005 0.000 0.282 93 L C -0.448 176.234 176.870 -0.314 0.000 1.036 93 L CA -0.214 54.414 54.840 -0.354 0.000 0.806 93 L CB 1.575 43.335 42.059 -0.497 0.000 1.220 93 L HN 0.878 nan 8.230 nan 0.000 0.429 94 M N 6.910 126.285 119.600 -0.375 0.000 2.259 94 M HA 0.629 5.112 4.480 0.005 0.000 0.304 94 M C -0.612 175.545 176.300 -0.238 0.000 1.019 94 M CA -0.138 55.021 55.300 -0.235 0.000 0.922 94 M CB 1.841 34.352 32.600 -0.148 0.000 1.600 94 M HN 0.693 nan 8.290 nan 0.000 0.433 95 M N -0.210 119.279 119.600 -0.185 0.000 3.213 95 M HA 0.698 5.181 4.480 0.005 0.000 0.278 95 M C -1.526 174.713 176.300 -0.103 0.000 1.332 95 M CA -1.041 54.171 55.300 -0.145 0.000 0.810 95 M CB 2.302 34.793 32.600 -0.181 0.000 1.676 95 M HN 0.323 nan 8.290 nan 0.000 0.463 96 E N 2.070 122.223 120.200 -0.078 0.000 2.260 96 E HA 0.343 4.696 4.350 0.005 0.000 0.266 96 E C -1.841 174.575 176.600 -0.307 0.000 0.887 96 E CA -0.308 56.033 56.400 -0.098 0.000 0.777 96 E CB 2.626 32.374 29.700 0.081 0.000 1.205 96 E HN 0.737 nan 8.360 nan 0.000 0.414 97 D N 1.206 121.293 120.400 -0.521 0.000 2.595 97 D HA 0.059 4.702 4.640 0.005 0.000 0.268 97 D C 1.128 176.556 176.300 -1.455 0.000 1.181 97 D CA -0.375 53.021 54.000 -1.007 0.000 1.085 97 D CB 0.418 40.873 40.800 -0.576 0.000 1.186 97 D HN 0.300 nan 8.370 nan 0.000 0.621 98 E N -0.220 119.098 120.200 -1.471 0.000 2.208 98 E HA -0.133 4.221 4.350 0.005 0.000 0.193 98 E C 0.960 177.385 176.600 -0.292 0.000 0.988 98 E CA 1.132 57.011 56.400 -0.868 0.000 0.828 98 E CB -0.580 28.828 29.700 -0.487 0.000 0.763 98 E HN 0.368 nan 8.360 nan 0.000 0.478 99 S N -0.335 115.179 115.700 -0.309 0.000 2.583 99 S HA 0.525 4.999 4.470 0.005 0.000 0.239 99 S C 0.865 175.389 174.600 -0.127 0.000 0.966 99 S CA -0.012 58.096 58.200 -0.154 0.000 0.973 99 S CB 0.241 63.363 63.200 -0.130 0.000 0.794 99 S HN 0.639 nan 8.310 nan 0.000 0.463 100 G N 1.323 110.034 108.800 -0.148 0.000 2.443 100 G HA2 -0.098 3.865 3.960 0.005 0.000 0.209 100 G HA3 -0.098 3.865 3.960 0.005 0.000 0.209 100 G C -0.732 174.104 174.900 -0.107 0.000 1.176 100 G CA -0.455 44.594 45.100 -0.085 0.000 1.074 100 G HN 0.852 nan 8.290 nan 0.000 0.577 101 L N 0.810 121.991 121.223 -0.069 0.000 2.375 101 L HA 0.786 5.129 4.340 0.005 0.000 0.271 101 L C -0.767 176.056 176.870 -0.079 0.000 1.107 101 L CA -0.234 54.566 54.840 -0.066 0.000 0.806 101 L CB 1.531 43.566 42.059 -0.040 0.000 1.146 101 L HN 0.820 nan 8.230 nan 0.000 0.447 102 D N 2.440 122.786 120.400 -0.090 0.000 2.891 102 D HA 0.324 4.967 4.640 0.005 0.000 0.224 102 D C -1.593 174.640 176.300 -0.111 0.000 1.321 102 D CA -0.294 53.651 54.000 -0.091 0.000 0.929 102 D CB 1.381 42.117 40.800 -0.107 0.000 1.551 102 D HN 0.627 nan 8.370 nan 0.000 0.574 103 E N 2.328 122.478 120.200 -0.084 0.000 2.212 103 E HA 0.589 4.942 4.350 0.005 0.000 0.268 103 E C -0.610 175.948 176.600 -0.069 0.000 0.902 103 E CA -0.951 55.394 56.400 -0.092 0.000 0.779 103 E CB 2.507 32.172 29.700 -0.058 0.000 1.172 103 E HN 0.156 nan 8.360 nan 0.000 0.409 104 K N 1.916 122.261 120.400 -0.091 0.000 2.371 104 K HA 0.472 4.796 4.320 0.005 0.000 0.251 104 K C -0.659 175.935 176.600 -0.009 0.000 0.934 104 K CA -0.675 55.592 56.287 -0.033 0.000 0.798 104 K CB 2.102 34.581 32.500 -0.035 0.000 1.204 104 K HN 0.361 nan 8.250 nan 0.000 0.427 105 I N 3.309 123.888 120.570 0.015 0.000 2.575 105 I HA 0.130 4.303 4.170 0.005 0.000 0.285 105 I C -0.082 176.065 176.117 0.050 0.000 1.085 105 I CA -0.427 60.889 61.300 0.027 0.000 1.403 105 I CB 0.549 38.554 38.000 0.009 0.000 1.409 105 I HN 0.295 nan 8.210 nan 0.000 0.557 106 I N 5.760 126.373 120.570 0.073 0.000 2.330 106 I HA 0.564 4.737 4.170 0.005 0.000 0.289 106 I C 0.230 176.367 176.117 0.034 0.000 1.001 106 I CA -0.191 61.164 61.300 0.091 0.000 1.193 106 I CB 0.883 38.984 38.000 0.168 0.000 1.345 106 I HN 0.588 nan 8.210 nan 0.000 0.461 107 A N 6.482 129.299 122.820 -0.006 0.000 2.469 107 A HA 0.919 5.243 4.320 0.005 0.000 0.299 107 A C -0.648 176.860 177.584 -0.127 0.000 1.098 107 A CA -0.536 51.467 52.037 -0.056 0.000 0.737 107 A CB 2.343 21.304 19.000 -0.065 0.000 1.312 107 A HN 0.554 nan 8.150 nan 0.000 0.414 108 V N -2.445 117.362 119.914 -0.179 0.000 3.074 108 V HA 0.855 4.978 4.120 0.005 0.000 0.314 108 V C -3.115 172.772 176.094 -0.344 0.000 1.117 108 V CA -2.753 59.321 62.300 -0.377 0.000 1.014 108 V CB 1.541 33.110 31.823 -0.422 0.000 1.057 108 V HN 0.651 nan 8.190 nan 0.000 0.438 109 P HA 0.281 nan 4.420 nan 0.000 0.272 109 P C 0.020 177.246 177.300 -0.124 0.000 1.240 109 P CA 0.124 63.070 63.100 -0.258 0.000 0.791 109 P CB 0.214 31.766 31.700 -0.246 0.000 0.978 110 T N -3.044 111.475 114.554 -0.059 0.000 2.828 110 T HA 0.135 4.489 4.350 0.005 0.000 0.290 110 T C 1.339 176.059 174.700 0.033 0.000 1.019 110 T CA 0.091 62.185 62.100 -0.011 0.000 1.031 110 T CB 0.241 69.102 68.868 -0.013 0.000 1.001 110 T HN 0.367 nan 8.240 nan 0.000 0.531 111 S N -0.192 115.538 115.700 0.051 0.000 2.496 111 S HA -0.037 4.436 4.470 0.005 0.000 0.224 111 S C 1.836 176.477 174.600 0.068 0.000 0.996 111 S CA 0.496 58.746 58.200 0.083 0.000 0.927 111 S CB -0.544 62.702 63.200 0.077 0.000 0.774 111 S HN 0.790 nan 8.310 nan 0.000 0.524 112 K N 0.760 121.186 120.400 0.043 0.000 2.209 112 K HA 0.142 4.465 4.320 0.005 0.000 0.204 112 K C 1.796 178.419 176.600 0.038 0.000 1.048 112 K CA 1.215 57.523 56.287 0.034 0.000 0.940 112 K CB -0.190 32.321 32.500 0.018 0.000 0.729 112 K HN 0.421 nan 8.250 nan 0.000 0.451 113 L N -0.917 120.332 121.223 0.043 0.000 2.221 113 L HA 0.114 4.457 4.340 0.005 0.000 0.202 113 L C 0.200 177.127 176.870 0.095 0.000 1.074 113 L CA 0.558 55.426 54.840 0.046 0.000 0.795 113 L CB 0.112 42.181 42.059 0.017 0.000 0.960 113 L HN 0.194 nan 8.230 nan 0.000 0.458 114 D N -0.551 119.932 120.400 0.138 0.000 2.365 114 D HA 0.128 4.771 4.640 0.005 0.000 0.235 114 D C 0.243 176.694 176.300 0.251 0.000 1.368 114 D CA -0.158 53.985 54.000 0.239 0.000 1.001 114 D CB 1.848 42.892 40.800 0.407 0.000 1.364 114 D HN 0.001 nan 8.370 nan 0.000 0.577 115 I N 2.733 123.405 120.570 0.169 0.000 2.756 115 I HA -0.163 4.010 4.170 0.005 0.000 0.262 115 I C 2.069 178.274 176.117 0.146 0.000 1.225 115 I CA 1.490 62.873 61.300 0.137 0.000 1.472 115 I CB 0.277 38.330 38.000 0.089 0.000 1.094 115 I HN 0.455 nan 8.210 nan 0.000 0.454 116 T N -2.508 112.132 114.554 0.144 0.000 3.155 116 T HA -0.091 4.262 4.350 0.005 0.000 0.264 116 T C 1.092 175.742 174.700 -0.084 0.000 1.160 116 T CA 0.834 62.969 62.100 0.058 0.000 1.075 116 T CB -0.623 68.270 68.868 0.042 0.000 0.921 116 T HN 0.316 nan 8.240 nan 0.000 0.533 117 F N 0.649 120.659 119.950 0.099 0.000 2.695 117 F HA 0.377 4.907 4.527 0.005 0.000 0.303 117 F C 1.557 177.320 175.800 -0.062 0.000 1.091 117 F CA -0.916 57.058 58.000 -0.043 0.000 1.300 117 F CB 0.151 39.105 39.000 -0.077 0.000 1.071 117 F HN 0.128 nan 8.300 nan 0.000 0.578 118 D N -0.361 120.145 120.400 0.177 0.000 2.144 118 D HA -0.205 4.438 4.640 0.005 0.000 0.199 118 D C 1.797 178.169 176.300 0.120 0.000 0.984 118 D CA 1.550 55.636 54.000 0.143 0.000 0.834 118 D CB -0.100 40.783 40.800 0.138 0.000 0.955 118 D HN 0.545 nan 8.370 nan 0.000 0.465 119 H N -1.766 117.323 119.070 0.033 0.000 2.539 119 H HA 0.251 4.810 4.556 0.005 0.000 0.267 119 H C -0.042 175.304 175.328 0.029 0.000 0.982 119 H CA -0.287 55.773 56.048 0.019 0.000 1.146 119 H CB -0.076 29.685 29.762 -0.002 0.000 1.382 119 H HN 0.012 nan 8.280 nan 0.000 0.577 120 I N 1.955 122.321 120.570 -0.340 0.000 2.291 120 I HA 0.123 4.297 4.170 0.005 0.000 0.292 120 I C 0.573 176.653 176.117 -0.061 0.000 1.064 120 I CA 0.264 61.434 61.300 -0.217 0.000 1.269 120 I CB 1.420 39.325 38.000 -0.159 0.000 1.418 120 I HN 0.211 nan 8.210 nan 0.000 0.485 121 K N 3.226 123.602 120.400 -0.039 0.000 2.403 121 K HA 0.290 4.613 4.320 0.005 0.000 0.199 121 K C 0.227 176.819 176.600 -0.014 0.000 1.199 121 K CA 0.181 56.460 56.287 -0.013 0.000 0.924 121 K CB 0.690 33.191 32.500 0.002 0.000 1.137 121 K HN 0.397 nan 8.250 nan 0.000 0.510 122 E N 0.199 120.386 120.200 -0.023 0.000 2.410 122 E HA 0.140 4.493 4.350 0.005 0.000 0.269 122 E C 0.439 177.008 176.600 -0.052 0.000 0.937 122 E CA -0.600 55.784 56.400 -0.026 0.000 0.793 122 E CB 1.251 30.938 29.700 -0.022 0.000 1.314 122 E HN -0.183 nan 8.360 nan 0.000 0.447 123 L N 1.225 122.405 121.223 -0.072 0.000 2.127 123 L HA -0.167 4.176 4.340 0.005 0.000 0.211 123 L C 1.475 178.245 176.870 -0.167 0.000 1.089 123 L CA 1.733 56.485 54.840 -0.147 0.000 0.757 123 L CB -0.791 41.130 42.059 -0.230 0.000 0.899 123 L HN 0.500 nan 8.230 nan 0.000 0.434 124 D N -0.376 119.950 120.400 -0.123 0.000 2.309 124 D HA -0.145 4.498 4.640 0.005 0.000 0.212 124 D C 1.437 177.691 176.300 -0.077 0.000 0.968 124 D CA 0.769 54.705 54.000 -0.107 0.000 0.882 124 D CB 0.030 40.790 40.800 -0.067 0.000 0.918 124 D HN 0.373 nan 8.370 nan 0.000 0.503 125 D N -0.341 120.021 120.400 -0.064 0.000 2.347 125 D HA 0.030 4.673 4.640 0.005 0.000 0.213 125 D C 0.825 177.098 176.300 -0.046 0.000 0.985 125 D CA 0.066 54.042 54.000 -0.040 0.000 0.879 125 D CB 0.529 41.301 40.800 -0.047 0.000 0.919 125 D HN 0.240 nan 8.370 nan 0.000 0.526 126 L N 0.740 121.923 121.223 -0.067 0.000 2.395 126 L HA 0.143 4.486 4.340 0.005 0.000 0.269 126 L C 0.754 177.597 176.870 -0.046 0.000 1.133 126 L CA -0.799 54.012 54.840 -0.049 0.000 0.812 126 L CB 1.362 43.382 42.059 -0.065 0.000 1.125 126 L HN 0.043 nan 8.230 nan 0.000 0.452 127 C N 3.268 122.560 119.300 -0.013 0.000 2.437 127 C HA -0.060 4.403 4.460 0.005 0.000 0.399 127 C C 1.924 176.901 174.990 -0.022 0.000 1.478 127 C CA -0.473 58.542 59.018 -0.005 0.000 1.538 127 C CB -0.426 27.325 27.740 0.018 0.000 2.506 127 C HN 0.838 nan 8.230 nan 0.000 0.603 128 E N 3.784 123.969 120.200 -0.025 0.000 2.110 128 E HA -0.220 4.133 4.350 0.005 0.000 0.193 128 E C 1.760 178.364 176.600 0.007 0.000 0.988 128 E CA 1.484 57.866 56.400 -0.029 0.000 0.804 128 E CB -0.353 29.334 29.700 -0.022 0.000 0.745 128 E HN 0.942 nan 8.360 nan 0.000 0.458 129 M N 0.654 120.263 119.600 0.016 0.000 2.229 129 M HA -0.074 4.409 4.480 0.005 0.000 0.264 129 M C 2.074 178.404 176.300 0.050 0.000 1.063 129 M CA 0.843 56.160 55.300 0.030 0.000 1.114 129 M CB -0.208 32.404 32.600 0.019 0.000 1.387 129 M HN 0.142 nan 8.290 nan 0.000 0.420 130 L N 0.025 121.277 121.223 0.047 0.000 2.046 130 L HA -0.158 4.185 4.340 0.005 0.000 0.208 130 L C 1.981 178.922 176.870 0.118 0.000 1.077 130 L CA 1.924 56.806 54.840 0.071 0.000 0.747 130 L CB -0.643 41.453 42.059 0.062 0.000 0.896 130 L HN 0.252 nan 8.230 nan 0.000 0.432 131 K N -0.397 120.059 120.400 0.094 0.000 2.097 131 K HA -0.175 4.148 4.320 0.005 0.000 0.206 131 K C 2.127 178.913 176.600 0.310 0.000 1.049 131 K CA 1.637 58.027 56.287 0.171 0.000 0.933 131 K CB -0.086 32.358 32.500 -0.094 0.000 0.717 131 K HN 0.309 nan 8.250 nan 0.000 0.442 132 K N 0.399 120.922 120.400 0.206 0.000 2.155 132 K HA -0.096 4.227 4.320 0.005 0.000 0.203 132 K C 2.140 178.879 176.600 0.232 0.000 1.052 132 K CA 0.843 57.258 56.287 0.214 0.000 0.948 132 K CB 0.053 32.629 32.500 0.127 0.000 0.728 132 K HN 0.048 nan 8.250 nan 0.000 0.448 133 R N 1.051 121.664 120.500 0.188 0.000 2.073 133 R HA -0.019 4.324 4.340 0.005 0.000 0.229 133 R C 2.050 178.501 176.300 0.251 0.000 1.120 133 R CA 1.080 57.286 56.100 0.177 0.000 0.967 133 R CB -0.144 30.216 30.300 0.100 0.000 0.862 133 R HN 0.093 nan 8.270 nan 0.000 0.436 134 I N 0.600 121.331 120.570 0.270 0.000 2.208 134 I HA -0.269 3.904 4.170 0.005 0.000 0.245 134 I C 2.263 178.636 176.117 0.427 0.000 1.097 134 I CA 1.066 62.573 61.300 0.346 0.000 1.363 134 I CB -0.185 38.063 38.000 0.414 0.000 1.051 134 I HN 0.054 nan 8.210 nan 0.000 0.413 135 V N 0.400 120.542 119.914 0.380 0.000 2.261 135 V HA -0.346 3.777 4.120 0.005 0.000 0.246 135 V C 2.522 178.795 176.094 0.297 0.000 1.047 135 V CA 2.178 64.657 62.300 0.297 0.000 1.015 135 V CB -0.959 31.033 31.823 0.282 0.000 0.642 135 V HN 0.517 nan 8.190 nan 0.000 0.446 136 H N -0.916 118.295 119.070 0.234 0.000 2.319 136 H HA -0.267 4.292 4.556 0.005 0.000 0.297 136 H C 2.298 177.774 175.328 0.248 0.000 1.097 136 H CA 2.636 58.839 56.048 0.258 0.000 1.285 136 H CB -0.199 29.685 29.762 0.202 0.000 1.368 136 H HN 0.418 nan 8.280 nan 0.000 0.495 137 F N 0.859 120.846 119.950 0.062 0.000 2.046 137 F HA -0.235 4.294 4.527 0.004 0.000 0.297 137 F C 2.215 177.814 175.800 -0.334 0.000 1.123 137 F CA 1.654 59.526 58.000 -0.213 0.000 1.199 137 F CB -1.114 37.605 39.000 -0.469 0.000 0.972 137 F HN 0.035 nan 8.300 nan 0.000 0.474 138 F N 1.062 120.859 119.950 -0.255 0.000 2.202 138 F HA -0.151 4.381 4.527 0.007 0.000 0.301 138 F C 2.351 178.057 175.800 -0.156 0.000 1.082 138 F CA 1.746 59.550 58.000 -0.326 0.000 1.313 138 F CB -0.792 38.115 39.000 -0.154 0.000 1.024 138 F HN 0.128 nan 8.300 nan 0.000 0.495 139 E N -1.613 118.563 120.200 -0.039 0.000 2.482 139 E HA -0.098 4.255 4.350 0.005 0.000 0.196 139 E C 1.035 177.296 176.600 -0.566 0.000 1.047 139 E CA 0.565 56.817 56.400 -0.247 0.000 0.869 139 E CB -0.023 29.515 29.700 -0.271 0.000 0.836 139 E HN 0.550 nan 8.360 nan 0.000 0.520 140 H N -2.007 116.963 119.070 -0.167 0.000 3.794 140 H HA -0.006 4.553 4.556 0.006 0.000 0.258 140 H C 1.165 176.386 175.328 -0.178 0.000 1.120 140 H CA 0.161 56.092 56.048 -0.194 0.000 1.166 140 H CB 0.309 29.884 29.762 -0.312 0.000 1.517 140 H HN 0.246 nan 8.280 nan 0.000 0.615 141 Y N 1.637 121.656 120.300 -0.468 0.000 2.583 141 Y HA 0.218 4.771 4.550 0.004 0.000 0.293 141 Y C 1.121 176.839 175.900 -0.305 0.000 1.157 141 Y CA 0.086 57.882 58.100 -0.507 0.000 1.315 141 Y CB -0.115 37.671 38.460 -1.124 0.000 1.021 141 Y HN -0.142 nan 8.280 nan 0.000 0.536 142 K N 0.018 120.085 120.400 -0.556 0.000 2.373 142 K HA 0.049 4.372 4.320 0.005 0.000 0.202 142 K C 0.366 176.838 176.600 -0.213 0.000 1.025 142 K CA 0.296 56.292 56.287 -0.485 0.000 1.115 142 K CB 0.282 32.454 32.500 -0.546 0.000 0.858 142 K HN 0.161 nan 8.250 nan 0.000 0.525 143 D N 1.333 121.656 120.400 -0.129 0.000 2.265 143 D HA -0.130 4.513 4.640 0.005 0.000 0.208 143 D C 1.180 177.461 176.300 -0.031 0.000 0.977 143 D CA 1.111 55.088 54.000 -0.039 0.000 0.871 143 D CB 0.206 41.022 40.800 0.028 0.000 0.925 143 D HN 0.186 nan 8.370 nan 0.000 0.485 144 L N -0.211 120.982 121.223 -0.050 0.000 2.728 144 L HA 0.222 4.565 4.340 0.005 0.000 0.238 144 L C 0.408 177.256 176.870 -0.037 0.000 1.143 144 L CA -0.138 54.684 54.840 -0.029 0.000 0.937 144 L CB 0.496 42.545 42.059 -0.017 0.000 1.225 144 L HN -0.151 nan 8.230 nan 0.000 0.507 145 E N 2.291 122.454 120.200 -0.062 0.000 2.073 145 E HA 0.153 4.506 4.350 0.005 0.000 0.269 145 E C -0.111 176.464 176.600 -0.041 0.000 0.917 145 E CA -0.666 55.696 56.400 -0.063 0.000 0.757 145 E CB 0.794 30.426 29.700 -0.113 0.000 1.111 145 E HN 0.077 nan 8.360 nan 0.000 0.410 146 K N 3.270 123.658 120.400 -0.021 0.000 2.412 146 K HA 0.266 4.589 4.320 0.005 0.000 0.281 146 K C 0.685 177.289 176.600 0.008 0.000 1.027 146 K CA 0.560 56.845 56.287 -0.003 0.000 0.989 146 K CB 0.638 33.137 32.500 -0.001 0.000 0.935 146 K HN 0.650 nan 8.250 nan 0.000 0.475 147 G N 1.807 110.630 108.800 0.039 0.000 2.157 147 G HA2 -0.225 3.738 3.960 0.005 0.000 0.248 147 G HA3 -0.225 3.738 3.960 0.005 0.000 0.248 147 G C -0.531 174.435 174.900 0.110 0.000 0.979 147 G CA 0.247 45.395 45.100 0.079 0.000 0.650 147 G HN 0.576 nan 8.290 nan 0.000 0.529 148 K N 0.567 121.007 120.400 0.068 0.000 2.244 148 K HA 0.782 5.106 4.320 0.005 0.000 0.260 148 K C 0.095 176.744 176.600 0.083 0.000 0.951 148 K CA -0.724 55.547 56.287 -0.028 0.000 0.826 148 K CB 1.020 33.446 32.500 -0.124 0.000 1.108 148 K HN 0.533 nan 8.250 nan 0.000 0.433 149 W N 0.502 121.738 121.300 -0.108 0.000 3.005 149 W HA 0.735 5.398 4.660 0.005 0.000 0.343 149 W C -1.773 174.691 176.519 -0.092 0.000 1.243 149 W CA -0.930 56.349 57.345 -0.109 0.000 1.186 149 W CB 0.521 29.928 29.460 -0.088 0.000 1.453 149 W HN 0.137 nan 8.180 nan 0.000 0.575 150 V N 2.101 122.135 119.914 0.199 0.000 2.789 150 V HA 0.316 4.439 4.120 0.005 0.000 0.300 150 V C -0.554 175.652 176.094 0.187 0.000 1.184 150 V CA -0.980 61.348 62.300 0.046 0.000 0.930 150 V CB 1.931 33.758 31.823 0.007 0.000 1.041 150 V HN 0.484 nan 8.190 nan 0.000 0.430 151 K N 3.219 123.744 120.400 0.209 0.000 2.292 151 K HA 0.711 5.034 4.320 0.005 0.000 0.257 151 K C -1.056 175.558 176.600 0.023 0.000 0.940 151 K CA -0.809 55.554 56.287 0.126 0.000 0.811 151 K CB 2.908 35.514 32.500 0.177 0.000 1.120 151 K HN 0.412 nan 8.250 nan 0.000 0.428 152 V N 2.925 122.827 119.914 -0.021 0.000 2.406 152 V HA 0.037 4.160 4.120 0.005 0.000 0.272 152 V C 1.049 177.091 176.094 -0.086 0.000 1.043 152 V CA 0.057 62.295 62.300 -0.103 0.000 0.915 152 V CB 1.150 32.879 31.823 -0.157 0.000 0.988 152 V HN 0.874 nan 8.190 nan 0.000 0.466 153 T N 3.209 117.695 114.554 -0.113 0.000 2.976 153 T HA 0.379 4.732 4.350 0.005 0.000 0.257 153 T C 0.782 175.441 174.700 -0.068 0.000 1.051 153 T CA 1.070 63.131 62.100 -0.064 0.000 1.141 153 T CB 0.261 69.095 68.868 -0.057 0.000 0.881 153 T HN 1.030 nan 8.240 nan 0.000 0.461 154 G N -0.616 108.087 108.800 -0.162 0.000 2.333 154 G HA2 0.361 4.324 3.960 0.005 0.000 0.288 154 G HA3 0.361 4.324 3.960 0.005 0.000 0.288 154 G C -2.258 172.469 174.900 -0.288 0.000 1.286 154 G CA -1.145 43.877 45.100 -0.131 0.000 0.865 154 G HN 0.207 nan 8.290 nan 0.000 0.506 155 W N 0.148 121.455 121.300 0.012 0.000 2.666 155 W HA 0.652 5.315 4.660 0.004 0.000 0.334 155 W C 0.537 177.059 176.519 0.006 0.000 1.051 155 W CA -0.047 57.303 57.345 0.008 0.000 1.224 155 W CB 2.234 31.703 29.460 0.015 0.000 1.405 155 W HN 0.851 nan 8.180 nan 0.000 0.513 156 G N 1.372 110.303 108.800 0.217 0.000 2.412 156 G HA2 0.443 4.406 3.960 0.005 0.000 0.318 156 G HA3 0.443 4.406 3.960 0.005 0.000 0.318 156 G C -0.648 174.336 174.900 0.141 0.000 1.146 156 G CA -0.628 44.556 45.100 0.141 0.000 0.882 156 G HN 0.508 nan 8.290 nan 0.000 0.501 157 D N -0.525 119.929 120.400 0.090 0.000 2.414 157 D HA 0.092 4.735 4.640 0.005 0.000 0.259 157 D C 1.463 177.793 176.300 0.050 0.000 1.269 157 D CA -0.663 53.375 54.000 0.063 0.000 1.028 157 D CB 0.968 41.793 40.800 0.042 0.000 1.093 157 D HN 0.392 nan 8.370 nan 0.000 0.545 158 K N -0.640 119.780 120.400 0.034 0.000 2.097 158 K HA -0.139 4.184 4.320 0.005 0.000 0.206 158 K C 1.686 178.299 176.600 0.022 0.000 1.049 158 K CA 1.276 57.578 56.287 0.025 0.000 0.933 158 K CB -0.201 32.308 32.500 0.015 0.000 0.717 158 K HN 0.372 nan 8.250 nan 0.000 0.442 159 V N 1.103 121.030 119.914 0.021 0.000 2.358 159 V HA -0.195 3.928 4.120 0.005 0.000 0.246 159 V C 2.132 178.237 176.094 0.018 0.000 1.047 159 V CA 1.796 64.106 62.300 0.017 0.000 1.035 159 V CB -0.508 31.325 31.823 0.016 0.000 0.658 159 V HN 0.282 nan 8.190 nan 0.000 0.452 160 K N 0.634 121.049 120.400 0.025 0.000 2.113 160 K HA -0.169 4.154 4.320 0.005 0.000 0.208 160 K C 2.284 178.897 176.600 0.022 0.000 1.047 160 K CA 1.687 57.989 56.287 0.025 0.000 0.928 160 K CB -0.513 32.009 32.500 0.036 0.000 0.716 160 K HN 0.507 nan 8.250 nan 0.000 0.446 161 A N 0.969 123.804 122.820 0.025 0.000 1.873 161 A HA -0.179 4.144 4.320 0.005 0.000 0.215 161 A C 1.883 179.474 177.584 0.012 0.000 1.186 161 A CA 1.566 53.615 52.037 0.021 0.000 0.616 161 A CB -0.388 18.627 19.000 0.026 0.000 0.823 161 A HN 0.272 nan 8.150 nan 0.000 0.442 162 E N -0.839 119.367 120.200 0.010 0.000 2.204 162 E HA -0.081 4.272 4.350 0.005 0.000 0.194 162 E C 1.927 178.529 176.600 0.004 0.000 0.989 162 E CA 1.370 57.773 56.400 0.004 0.000 0.824 162 E CB -0.154 29.549 29.700 0.004 0.000 0.756 162 E HN 0.583 nan 8.360 nan 0.000 0.477 163 T N 0.787 115.344 114.554 0.006 0.000 2.812 163 T HA -0.092 4.261 4.350 0.005 0.000 0.264 163 T C 1.551 176.253 174.700 0.003 0.000 1.042 163 T CA 0.541 62.644 62.100 0.005 0.000 1.140 163 T CB -0.045 68.827 68.868 0.007 0.000 0.870 163 T HN 0.005 nan 8.240 nan 0.000 0.445 164 L N 0.651 121.877 121.223 0.005 0.000 2.046 164 L HA 0.080 4.423 4.340 0.005 0.000 0.208 164 L C 2.201 179.072 176.870 0.002 0.000 1.077 164 L CA 1.341 56.183 54.840 0.003 0.000 0.747 164 L CB -0.917 41.144 42.059 0.004 0.000 0.896 164 L HN 0.281 nan 8.230 nan 0.000 0.432 165 I N -0.791 119.780 120.570 0.001 0.000 2.142 165 I HA -0.320 3.853 4.170 0.005 0.000 0.240 165 I C 2.522 178.638 176.117 -0.002 0.000 1.078 165 I CA 1.224 62.523 61.300 -0.001 0.000 1.343 165 I CB -0.296 37.701 38.000 -0.005 0.000 1.046 165 I HN 0.169 nan 8.210 nan 0.000 0.405 166 K N 1.421 121.820 120.400 -0.002 0.000 2.001 166 K HA -0.250 4.073 4.320 0.005 0.000 0.214 166 K C 1.907 178.505 176.600 -0.002 0.000 1.050 166 K CA 1.920 58.205 56.287 -0.002 0.000 0.934 166 K CB -0.279 32.220 32.500 -0.001 0.000 0.718 166 K HN 0.283 nan 8.250 nan 0.000 0.443 167 E N -0.859 119.340 120.200 -0.002 0.000 2.048 167 E HA -0.220 4.133 4.350 0.005 0.000 0.202 167 E C 2.059 178.657 176.600 -0.003 0.000 1.021 167 E CA 1.480 57.879 56.400 -0.002 0.000 0.825 167 E CB -0.551 29.148 29.700 -0.002 0.000 0.756 167 E HN 0.611 nan 8.360 nan 0.000 0.454 168 G N 0.862 109.661 108.800 -0.002 0.000 2.450 168 G HA2 -0.230 3.733 3.960 0.005 0.000 0.220 168 G HA3 -0.230 3.733 3.960 0.005 0.000 0.220 168 G C 1.552 176.451 174.900 -0.001 0.000 1.130 168 G CA 0.643 45.742 45.100 -0.001 0.000 0.760 168 G HN 0.131 nan 8.290 nan 0.000 0.557 169 I N 0.750 121.319 120.570 -0.002 0.000 2.233 169 I HA -0.085 4.088 4.170 0.005 0.000 0.243 169 I C 2.124 178.238 176.117 -0.006 0.000 1.093 169 I CA 1.174 62.472 61.300 -0.004 0.000 1.380 169 I CB -0.241 37.756 38.000 -0.006 0.000 1.067 169 I HN 0.045 nan 8.210 nan 0.000 0.413 170 D N 0.490 120.887 120.400 -0.005 0.000 2.149 170 D HA -0.066 4.578 4.640 0.005 0.000 0.201 170 D C 1.517 177.813 176.300 -0.006 0.000 0.972 170 D CA 0.558 54.554 54.000 -0.006 0.000 0.835 170 D CB -0.136 40.661 40.800 -0.005 0.000 0.966 170 D HN 0.172 nan 8.370 nan 0.000 0.476 171 R N 0.000 120.496 120.500 -0.006 0.000 2.786 171 R HA 0.000 4.343 4.340 0.005 0.000 0.208 171 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 171 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 171 R HN 0.000 nan 8.270 nan 0.000 0.535