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 3hnm_1_C DATA FIRST_RESID 4 DATA SEQUENCE YTVKFQPDPI DKKGWSVIDF NNCCTQDGGW YLNXGWGVES LIDNNPGTQW DATA SEQUENCE LCRWDVKEPL PYYFVFDXGK EYTLFRFGFA NPVAPAAHVW AGTSKAGYVE DATA SEQUENCE ASIDNENWVK LKDWTSPKIG EPNVNXDVPA TQARYIRFVI TDTYPTYDGL DATA SEQUENCE RVSLGEVYAW GLEHHHH 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 4 Y HA 0.000 nan 4.550 nan 0.000 0.201 4 Y C 0.000 175.953 175.900 0.089 0.000 1.272 4 Y CA 0.000 58.156 58.100 0.093 0.000 1.940 4 Y CB 0.000 38.502 38.460 0.070 0.000 1.050 5 T N 1.111 115.816 114.554 0.251 0.000 2.784 5 T HA 0.230 4.580 4.350 0.001 0.000 0.291 5 T C 0.830 175.639 174.700 0.182 0.000 0.942 5 T CA 0.409 62.624 62.100 0.192 0.000 1.161 5 T CB 1.036 70.035 68.868 0.217 0.000 0.885 5 T HN 0.219 nan 8.240 nan 0.000 0.534 6 V N 3.895 123.886 119.914 0.129 0.000 3.923 6 V HA 0.039 4.159 4.120 0.001 0.000 0.292 6 V C 0.677 176.836 176.094 0.109 0.000 1.070 6 V CA -0.413 61.945 62.300 0.098 0.000 1.103 6 V CB 0.140 31.996 31.823 0.056 0.000 1.175 6 V HN 0.917 nan 8.190 nan 0.000 0.471 7 K N 2.687 123.123 120.400 0.060 0.000 2.272 7 K HA -0.081 4.240 4.320 0.001 0.000 0.259 7 K C -0.096 176.559 176.600 0.091 0.000 1.280 7 K CA 1.440 57.747 56.287 0.034 0.000 1.275 7 K CB -0.452 32.055 32.500 0.012 0.000 0.800 7 K HN 0.663 nan 8.250 nan 0.000 0.484 8 F N 1.425 121.330 119.950 -0.075 0.000 1.992 8 F HA -0.072 4.455 4.527 0.000 0.000 0.291 8 F C -0.504 175.236 175.800 -0.100 0.000 0.983 8 F CA -0.646 57.294 58.000 -0.099 0.000 1.181 8 F CB 0.220 39.128 39.000 -0.154 0.000 1.419 8 F HN 0.406 nan 8.300 nan 0.000 0.616 9 Q N 4.010 123.167 119.800 -1.072 0.000 3.303 9 Q HA -0.117 4.223 4.340 0.001 0.000 0.358 9 Q C -2.687 172.862 176.000 -0.751 0.000 1.358 9 Q CA 0.373 55.591 55.803 -0.974 0.000 0.839 9 Q CB -0.974 27.480 28.738 -0.474 0.000 1.299 9 Q HN 0.301 nan 8.270 nan 0.000 0.576 10 P HA 0.361 nan 4.420 nan 0.000 0.302 10 P C -0.939 176.446 177.300 0.141 0.000 1.307 10 P CA -0.422 62.592 63.100 -0.144 0.000 0.754 10 P CB 0.610 32.339 31.700 0.048 0.000 1.298 11 D N -1.508 118.964 120.400 0.121 0.000 2.299 11 D HA 0.426 5.067 4.640 0.001 0.000 0.243 11 D C -2.311 173.888 176.300 -0.169 0.000 0.982 11 D CA -1.626 52.448 54.000 0.123 0.000 0.924 11 D CB -0.264 40.555 40.800 0.032 0.000 1.238 11 D HN 0.114 nan 8.370 nan 0.000 0.484 12 P HA -0.147 nan 4.420 nan 0.000 0.275 12 P C -0.532 176.529 177.300 -0.398 0.000 1.195 12 P CA 0.442 63.071 63.100 -0.784 0.000 0.779 12 P CB 0.370 31.590 31.700 -0.799 0.000 0.793 13 I N 0.973 121.312 120.570 -0.385 0.000 2.834 13 I HA 0.128 4.299 4.170 0.001 0.000 0.305 13 I C 0.973 176.866 176.117 -0.373 0.000 1.008 13 I CA 0.153 61.292 61.300 -0.269 0.000 1.273 13 I CB 0.223 38.070 38.000 -0.256 0.000 1.432 13 I HN 0.234 nan 8.210 nan 0.000 0.557 14 D N 2.984 123.236 120.400 -0.247 0.000 2.422 14 D HA 0.088 4.728 4.640 0.001 0.000 0.227 14 D C 0.657 176.627 176.300 -0.551 0.000 1.190 14 D CA -0.044 53.771 54.000 -0.308 0.000 0.905 14 D CB 0.609 41.337 40.800 -0.120 0.000 1.034 14 D HN 0.391 nan 8.370 nan 0.000 0.507 15 K N 2.312 122.119 120.400 -0.988 0.000 2.519 15 K HA -0.172 4.148 4.320 0.001 0.000 0.196 15 K C 1.578 177.811 176.600 -0.611 0.000 1.041 15 K CA 0.468 55.814 56.287 -1.568 0.000 0.954 15 K CB 0.322 32.004 32.500 -1.364 0.000 0.774 15 K HN 0.069 nan 8.250 nan 0.000 0.480 16 K N 0.919 121.121 120.400 -0.330 0.000 2.211 16 K HA -0.108 4.213 4.320 0.001 0.000 0.204 16 K C 1.548 178.153 176.600 0.008 0.000 1.047 16 K CA 1.247 57.461 56.287 -0.122 0.000 0.935 16 K CB -0.358 32.090 32.500 -0.087 0.000 0.728 16 K HN 0.259 nan 8.250 nan 0.000 0.452 17 G N -1.237 107.615 108.800 0.086 0.000 3.371 17 G HA2 0.044 4.004 3.960 0.001 0.000 0.248 17 G HA3 0.044 4.004 3.960 0.001 0.000 0.248 17 G C -0.509 174.647 174.900 0.426 0.000 1.161 17 G CA -0.496 44.740 45.100 0.228 0.000 0.796 17 G HN 0.037 nan 8.290 nan 0.000 0.539 18 W N 0.789 122.101 121.300 0.021 0.000 2.353 18 W HA 0.689 5.349 4.660 0.001 0.000 0.377 18 W C 0.454 177.026 176.519 0.089 0.000 1.375 18 W CA -1.181 56.193 57.345 0.050 0.000 1.503 18 W CB 0.878 30.335 29.460 -0.004 0.000 1.345 18 W HN 0.176 nan 8.180 nan 0.000 0.683 19 S N -1.478 114.463 115.700 0.400 0.000 2.639 19 S HA 0.206 4.677 4.470 0.001 0.000 0.319 19 S C -1.603 173.200 174.600 0.340 0.000 0.991 19 S CA -1.094 57.290 58.200 0.307 0.000 0.858 19 S CB -0.006 63.330 63.200 0.226 0.000 1.068 19 S HN 0.209 nan 8.310 nan 0.000 0.458 20 V N 4.361 124.488 119.914 0.355 0.000 2.390 20 V HA 0.166 4.286 4.120 0.001 0.000 0.260 20 V C 1.628 177.865 176.094 0.239 0.000 1.043 20 V CA -0.001 62.504 62.300 0.342 0.000 1.047 20 V CB 0.134 32.171 31.823 0.357 0.000 1.066 20 V HN 0.948 nan 8.190 nan 0.000 0.481 21 I N 2.486 123.160 120.570 0.174 0.000 2.761 21 I HA 0.067 4.238 4.170 0.001 0.000 0.261 21 I C 0.576 176.708 176.117 0.025 0.000 1.198 21 I CA 1.134 62.496 61.300 0.104 0.000 1.482 21 I CB 0.465 38.520 38.000 0.092 0.000 1.100 21 I HN 0.762 nan 8.210 nan 0.000 0.445 22 D N -0.767 119.641 120.400 0.013 0.000 2.706 22 D HA 0.408 5.048 4.640 0.001 0.000 0.225 22 D C -1.336 174.897 176.300 -0.112 0.000 1.241 22 D CA -0.435 53.496 54.000 -0.116 0.000 0.784 22 D CB 1.382 42.146 40.800 -0.061 0.000 1.521 22 D HN 0.043 nan 8.370 nan 0.000 0.461 23 F N 1.083 120.866 119.950 -0.278 0.000 2.741 23 F HA 0.484 5.011 4.527 0.001 0.000 0.311 23 F C -0.327 175.080 175.800 -0.654 0.000 1.149 23 F CA -0.911 56.720 58.000 -0.615 0.000 0.930 23 F CB 0.574 39.429 39.000 -0.242 0.000 1.312 23 F HN 0.202 nan 8.300 nan 0.000 0.450 24 N N 0.361 118.684 118.700 -0.628 0.000 2.159 24 N HA 0.195 4.935 4.740 0.001 0.000 0.217 24 N C -1.147 174.312 175.510 -0.086 0.000 1.223 24 N CA 0.072 52.921 53.050 -0.335 0.000 0.896 24 N CB 0.489 38.791 38.487 -0.308 0.000 1.064 24 N HN 0.711 nan 8.380 nan 0.000 0.518 25 N N 0.183 118.872 118.700 -0.018 0.000 2.455 25 N HA 0.372 5.112 4.740 0.001 0.000 0.285 25 N C -2.219 173.379 175.510 0.147 0.000 1.080 25 N CA -0.169 52.829 53.050 -0.086 0.000 0.932 25 N CB 1.910 40.013 38.487 -0.639 0.000 1.610 25 N HN 0.182 nan 8.380 nan 0.000 0.493 26 C N 3.090 122.413 119.300 0.038 0.000 3.292 26 C HA 0.288 4.749 4.460 0.001 0.000 0.368 26 C C 2.068 176.934 174.990 -0.206 0.000 1.141 26 C CA -0.618 58.371 59.018 -0.049 0.000 1.194 26 C CB -0.243 27.463 27.740 -0.056 0.000 1.533 26 C HN 0.951 nan 8.230 nan 0.000 0.532 27 C N 1.583 120.650 119.300 -0.390 0.000 2.411 27 C HA -0.044 4.416 4.460 0.001 0.000 0.279 27 C C 2.596 177.349 174.990 -0.395 0.000 1.288 27 C CA 2.165 60.842 59.018 -0.569 0.000 1.764 27 C CB -2.318 24.897 27.740 -0.876 0.000 1.974 27 C HN 1.162 nan 8.230 nan 0.000 0.498 28 T N -0.583 113.872 114.554 -0.165 0.000 2.869 28 T HA -0.269 4.081 4.350 0.001 0.000 0.270 28 T C 1.549 176.252 174.700 0.005 0.000 1.082 28 T CA 1.858 63.940 62.100 -0.031 0.000 1.123 28 T CB -0.882 68.013 68.868 0.045 0.000 0.856 28 T HN 0.795 nan 8.240 nan 0.000 0.499 29 Q N 0.948 120.745 119.800 -0.004 0.000 2.557 29 Q HA 0.074 4.414 4.340 0.001 0.000 0.217 29 Q C 0.235 176.240 176.000 0.008 0.000 0.978 29 Q CA 0.349 56.167 55.803 0.025 0.000 0.950 29 Q CB 0.038 28.794 28.738 0.029 0.000 0.991 29 Q HN 0.677 nan 8.270 nan 0.000 0.533 30 D N -0.826 119.572 120.400 -0.003 0.000 2.697 30 D HA 0.237 4.877 4.640 0.001 0.000 0.214 30 D C 0.317 176.675 176.300 0.096 0.000 1.252 30 D CA -0.320 53.715 54.000 0.059 0.000 1.090 30 D CB -0.411 40.444 40.800 0.093 0.000 1.203 30 D HN 0.077 nan 8.370 nan 0.000 0.626 31 G N -0.862 108.027 108.800 0.148 0.000 2.765 31 G HA2 0.184 4.144 3.960 0.001 0.000 0.230 31 G HA3 0.184 4.144 3.960 0.001 0.000 0.230 31 G C 1.013 175.909 174.900 -0.007 0.000 1.238 31 G CA 0.429 45.572 45.100 0.071 0.000 0.854 31 G HN 0.361 nan 8.290 nan 0.000 0.579 32 G N 0.763 109.584 108.800 0.035 0.000 2.402 32 G HA2 -0.189 3.771 3.960 0.001 0.000 0.216 32 G HA3 -0.189 3.771 3.960 0.001 0.000 0.216 32 G C 1.446 176.355 174.900 0.015 0.000 1.162 32 G CA 1.072 46.194 45.100 0.038 0.000 0.777 32 G HN 0.906 nan 8.290 nan 0.000 0.539 33 W N -0.076 121.188 121.300 -0.060 0.000 2.538 33 W HA 0.011 4.672 4.660 0.001 0.000 0.254 33 W C 1.257 177.678 176.519 -0.162 0.000 1.249 33 W CA 0.204 57.466 57.345 -0.139 0.000 1.253 33 W CB -0.707 28.634 29.460 -0.198 0.000 1.130 33 W HN 0.230 nan 8.180 nan 0.000 0.618 34 Y N 1.937 121.816 120.300 -0.701 0.000 2.314 34 Y HA -0.056 4.495 4.550 0.001 0.000 0.294 34 Y C 2.556 178.272 175.900 -0.307 0.000 1.119 34 Y CA 1.480 59.174 58.100 -0.677 0.000 1.179 34 Y CB -0.977 37.129 38.460 -0.590 0.000 1.025 34 Y HN -0.067 nan 8.280 nan 0.000 0.541 35 L N -1.004 120.204 121.223 -0.026 0.000 2.675 35 L HA 0.200 4.540 4.340 0.001 0.000 0.239 35 L C -0.378 176.474 176.870 -0.029 0.000 1.151 35 L CA 0.235 55.071 54.840 -0.006 0.000 0.905 35 L CB -1.412 40.658 42.059 0.020 0.000 1.057 35 L HN -0.030 nan 8.230 nan 0.000 0.435 39 W N 1.568 122.849 121.300 -0.031 0.000 3.123 39 W HA 0.458 5.118 4.660 0.000 0.000 0.383 39 W C 1.171 177.646 176.519 -0.073 0.000 1.102 39 W CA -0.776 56.525 57.345 -0.073 0.000 1.865 39 W CB 0.092 29.471 29.460 -0.136 0.000 1.111 39 W HN 0.344 nan 8.180 nan 0.000 0.621 40 G N 0.762 109.658 108.800 0.160 0.000 2.631 40 G HA2 0.193 4.154 3.960 0.001 0.000 0.271 40 G HA3 0.193 4.154 3.960 0.001 0.000 0.271 40 G C 0.971 175.954 174.900 0.138 0.000 1.302 40 G CA 0.425 45.584 45.100 0.098 0.000 1.002 40 G HN -0.002 nan 8.290 nan 0.000 0.519 41 V N -1.827 118.085 119.914 -0.004 0.000 2.913 41 V HA -0.057 4.063 4.120 0.001 0.000 0.260 41 V C 2.139 178.251 176.094 0.030 0.000 1.098 41 V CA 1.884 64.145 62.300 -0.065 0.000 1.121 41 V CB -0.616 31.094 31.823 -0.187 0.000 0.714 41 V HN 0.607 nan 8.190 nan 0.000 0.487 42 E N 1.414 121.654 120.200 0.067 0.000 2.204 42 E HA -0.190 4.160 4.350 0.001 0.000 0.195 42 E C 2.262 178.883 176.600 0.036 0.000 0.990 42 E CA 1.467 57.910 56.400 0.071 0.000 0.821 42 E CB -0.485 29.256 29.700 0.068 0.000 0.750 42 E HN 0.663 nan 8.360 nan 0.000 0.477 43 S N 0.346 116.073 115.700 0.046 0.000 2.515 43 S HA -0.028 4.443 4.470 0.001 0.000 0.231 43 S C 1.624 176.205 174.600 -0.031 0.000 0.987 43 S CA 0.129 58.349 58.200 0.035 0.000 0.936 43 S CB 0.034 63.298 63.200 0.107 0.000 0.766 43 S HN 0.093 nan 8.310 nan 0.000 0.528 44 L N 1.434 122.609 121.223 -0.081 0.000 2.341 44 L HA 0.241 4.581 4.340 0.001 0.000 0.214 44 L C 1.616 178.326 176.870 -0.267 0.000 1.115 44 L CA 1.081 55.799 54.840 -0.204 0.000 0.820 44 L CB -0.821 41.069 42.059 -0.282 0.000 0.944 44 L HN 0.575 nan 8.230 nan 0.000 0.452 45 I N -3.272 117.192 120.570 -0.176 0.000 3.947 45 I HA 0.174 4.344 4.170 0.001 0.000 0.327 45 I C 0.724 176.731 176.117 -0.183 0.000 1.519 45 I CA -0.149 61.021 61.300 -0.216 0.000 1.122 45 I CB 0.102 38.043 38.000 -0.099 0.000 1.146 45 I HN -0.059 nan 8.210 nan 0.000 0.442 46 D N 0.553 120.876 120.400 -0.129 0.000 2.324 46 D HA -0.069 4.571 4.640 0.001 0.000 0.235 46 D C 0.978 177.209 176.300 -0.115 0.000 1.095 46 D CA 0.172 54.113 54.000 -0.099 0.000 0.871 46 D CB -0.125 40.645 40.800 -0.051 0.000 0.906 46 D HN 0.549 nan 8.370 nan 0.000 0.522 47 N N 0.144 118.749 118.700 -0.157 0.000 2.946 47 N HA -0.213 4.527 4.740 0.001 0.000 0.207 47 N C -1.004 174.469 175.510 -0.061 0.000 0.906 47 N CA 1.559 54.531 53.050 -0.130 0.000 1.035 47 N CB -1.462 36.948 38.487 -0.128 0.000 0.998 47 N HN 0.585 nan 8.380 nan 0.000 0.595 48 N N -0.550 118.117 118.700 -0.055 0.000 2.314 48 N HA 0.445 5.185 4.740 0.001 0.000 0.294 48 N C -2.609 172.889 175.510 -0.020 0.000 1.029 48 N CA -1.483 51.555 53.050 -0.019 0.000 0.845 48 N CB 2.200 40.678 38.487 -0.015 0.000 1.321 48 N HN -0.107 nan 8.380 nan 0.000 0.481 49 P HA 0.058 nan 4.420 nan 0.000 0.234 49 P C 1.295 178.605 177.300 0.016 0.000 1.167 49 P CA 0.759 63.860 63.100 0.003 0.000 0.763 49 P CB 0.012 31.738 31.700 0.043 0.000 0.835 50 G N -0.173 108.638 108.800 0.018 0.000 2.408 50 G HA2 -0.131 3.830 3.960 0.001 0.000 0.217 50 G HA3 -0.131 3.830 3.960 0.001 0.000 0.217 50 G C 0.617 175.541 174.900 0.040 0.000 1.150 50 G CA 0.759 45.876 45.100 0.027 0.000 0.776 50 G HN 0.362 nan 8.290 nan 0.000 0.542 51 T N -1.146 113.429 114.554 0.035 0.000 2.910 51 T HA 0.530 4.880 4.350 0.001 0.000 0.293 51 T C -0.239 174.501 174.700 0.067 0.000 1.015 51 T CA -0.586 61.553 62.100 0.064 0.000 1.094 51 T CB 1.662 70.557 68.868 0.046 0.000 0.968 51 T HN 0.558 nan 8.240 nan 0.000 0.521 52 Q N 1.624 121.494 119.800 0.116 0.000 2.495 52 Q HA 0.502 4.842 4.340 0.001 0.000 0.287 52 Q C -1.687 174.394 176.000 0.136 0.000 1.078 52 Q CA -1.315 54.540 55.803 0.087 0.000 0.793 52 Q CB 1.548 30.293 28.738 0.012 0.000 1.459 52 Q HN 0.853 nan 8.270 nan 0.000 0.422 53 W N 2.560 123.807 121.300 -0.088 0.000 2.512 53 W HA 0.613 5.274 4.660 0.001 0.000 0.335 53 W C -2.066 174.354 176.519 -0.165 0.000 1.088 53 W CA -0.992 56.287 57.345 -0.110 0.000 1.236 53 W CB 1.375 30.726 29.460 -0.181 0.000 1.307 53 W HN 0.598 nan 8.180 nan 0.000 0.567 54 L N 7.701 128.198 121.223 -1.210 0.000 2.381 54 L HA 0.425 4.765 4.340 0.001 0.000 0.274 54 L C 0.066 175.959 176.870 -1.628 0.000 0.988 54 L CA -1.005 53.049 54.840 -1.310 0.000 0.824 54 L CB 0.746 42.201 42.059 -1.006 0.000 1.263 54 L HN 0.774 nan 8.230 nan 0.000 0.410 55 C N 2.641 121.054 119.300 -1.479 0.000 2.700 55 C HA 0.407 4.868 4.460 0.001 0.000 0.397 55 C C 1.027 175.721 174.990 -0.494 0.000 1.301 55 C CA -1.056 57.390 59.018 -0.954 0.000 2.219 55 C CB -0.042 27.380 27.740 -0.529 0.000 2.699 55 C HN 0.944 nan 8.230 nan 0.000 0.669 56 R N 1.421 121.700 120.500 -0.368 0.000 2.494 56 R HA -0.062 4.279 4.340 0.001 0.000 0.291 56 R C 0.676 176.884 176.300 -0.153 0.000 0.953 56 R CA 0.592 56.539 56.100 -0.255 0.000 1.098 56 R CB 0.090 30.287 30.300 -0.172 0.000 0.911 56 R HN 0.987 nan 8.270 nan 0.000 0.407 57 W N 3.393 124.465 121.300 -0.380 0.000 2.798 57 W HA -0.024 4.636 4.660 0.000 0.000 0.260 57 W C 0.618 177.104 176.519 -0.055 0.000 1.165 57 W CA 0.326 57.538 57.345 -0.222 0.000 1.501 57 W CB 0.355 29.692 29.460 -0.206 0.000 1.023 57 W HN 0.639 nan 8.180 nan 0.000 0.615 58 D N 0.727 121.252 120.400 0.208 0.000 2.178 58 D HA -0.066 4.574 4.640 0.001 0.000 0.202 58 D C 0.471 176.813 176.300 0.070 0.000 0.974 58 D CA 1.235 55.359 54.000 0.207 0.000 0.841 58 D CB 0.011 40.961 40.800 0.250 0.000 0.953 58 D HN -0.198 nan 8.370 nan 0.000 0.478 59 V N 1.709 121.628 119.914 0.010 0.000 2.340 59 V HA 0.146 4.266 4.120 0.001 0.000 0.277 59 V C -0.191 175.868 176.094 -0.059 0.000 1.017 59 V CA -1.003 61.286 62.300 -0.018 0.000 0.820 59 V CB 1.450 33.273 31.823 -0.000 0.000 1.028 59 V HN -0.109 nan 8.190 nan 0.000 0.436 60 K N 3.755 124.097 120.400 -0.096 0.000 2.453 60 K HA 0.170 4.490 4.320 0.001 0.000 0.280 60 K C 0.092 176.674 176.600 -0.030 0.000 1.045 60 K CA 0.169 56.391 56.287 -0.108 0.000 1.059 60 K CB 0.667 33.079 32.500 -0.147 0.000 0.901 60 K HN 0.553 nan 8.250 nan 0.000 0.475 61 E N 4.181 124.401 120.200 0.034 0.000 2.214 61 E HA 0.259 4.609 4.350 0.001 0.000 0.274 61 E C -2.133 174.553 176.600 0.143 0.000 0.977 61 E CA -2.064 54.392 56.400 0.094 0.000 0.827 61 E CB 1.155 30.924 29.700 0.116 0.000 1.130 61 E HN 0.442 nan 8.360 nan 0.000 0.394 62 P HA 0.179 nan 4.420 nan 0.000 0.274 62 P C -0.055 177.202 177.300 -0.072 0.000 1.231 62 P CA -0.225 62.865 63.100 -0.017 0.000 0.790 62 P CB 0.897 32.581 31.700 -0.027 0.000 0.951 63 L N 2.722 123.800 121.223 -0.241 0.000 2.475 63 L HA 0.348 4.688 4.340 0.001 0.000 0.253 63 L C -1.304 175.445 176.870 -0.201 0.000 1.198 63 L CA -1.704 52.896 54.840 -0.401 0.000 0.814 63 L CB -0.363 41.426 42.059 -0.451 0.000 1.134 63 L HN 0.381 nan 8.230 nan 0.000 0.478 64 P HA 0.275 nan 4.420 nan 0.000 0.282 64 P C -1.618 175.610 177.300 -0.119 0.000 1.259 64 P CA -0.403 62.541 63.100 -0.260 0.000 0.826 64 P CB 0.915 32.499 31.700 -0.193 0.000 1.064 65 Y N 0.414 120.605 120.300 -0.181 0.000 2.496 65 Y HA 0.524 5.074 4.550 0.000 0.000 0.331 65 Y C 0.513 176.120 175.900 -0.488 0.000 1.140 65 Y CA -0.658 57.255 58.100 -0.312 0.000 1.166 65 Y CB 1.047 39.335 38.460 -0.285 0.000 1.249 65 Y HN 0.464 nan 8.280 nan 0.000 0.479 66 Y N -0.995 118.875 120.300 -0.718 0.000 2.624 66 Y HA 0.795 5.346 4.550 0.000 0.000 0.334 66 Y C -2.468 172.761 175.900 -1.119 0.000 1.155 66 Y CA -2.388 55.208 58.100 -0.841 0.000 1.046 66 Y CB 1.152 39.305 38.460 -0.511 0.000 1.316 66 Y HN 0.318 nan 8.280 nan 0.000 0.457 67 F N 0.664 120.492 119.950 -0.203 0.000 2.599 67 F HA 0.765 5.293 4.527 0.000 0.000 0.311 67 F C -1.064 174.457 175.800 -0.465 0.000 1.076 67 F CA -1.430 56.319 58.000 -0.420 0.000 0.937 67 F CB 2.417 41.072 39.000 -0.576 0.000 1.282 67 F HN 0.410 nan 8.300 nan 0.000 0.460 68 V N 2.482 122.197 119.914 -0.332 0.000 2.443 68 V HA 0.444 4.564 4.120 0.001 0.000 0.293 68 V C -1.130 174.810 176.094 -0.257 0.000 1.021 68 V CA -0.810 61.343 62.300 -0.245 0.000 0.848 68 V CB 1.269 33.067 31.823 -0.042 0.000 0.998 68 V HN 0.490 nan 8.190 nan 0.000 0.424 69 F N 2.686 122.764 119.950 0.214 0.000 2.427 69 F HA 0.610 5.137 4.527 0.000 0.000 0.346 69 F C 0.372 176.219 175.800 0.078 0.000 1.120 69 F CA -0.757 57.304 58.000 0.101 0.000 1.033 69 F CB 1.273 40.248 39.000 -0.042 0.000 1.126 69 F HN 0.508 nan 8.300 nan 0.000 0.462 73 K N 1.264 121.691 120.400 0.044 0.000 2.340 73 K HA 0.717 5.037 4.320 0.001 0.000 0.244 73 K C -0.674 175.845 176.600 -0.134 0.000 0.973 73 K CA -0.868 55.378 56.287 -0.068 0.000 0.828 73 K CB 2.232 34.676 32.500 -0.094 0.000 1.226 73 K HN 0.164 nan 8.250 nan 0.000 0.437 74 E N 0.956 120.979 120.200 -0.294 0.000 2.422 74 E HA 0.042 4.392 4.350 0.001 0.000 0.260 74 E C -0.751 175.413 176.600 -0.726 0.000 1.108 74 E CA 0.455 56.602 56.400 -0.422 0.000 0.943 74 E CB 0.202 29.629 29.700 -0.455 0.000 0.961 74 E HN 0.474 nan 8.360 nan 0.000 0.443 75 Y N -1.411 118.554 120.300 -0.559 0.000 2.840 75 Y HA 0.182 4.733 4.550 0.001 0.000 0.324 75 Y C -0.116 175.669 175.900 -0.192 0.000 1.378 75 Y CA -0.772 57.124 58.100 -0.341 0.000 1.077 75 Y CB 1.941 40.340 38.460 -0.102 0.000 1.361 75 Y HN 0.424 nan 8.280 nan 0.000 0.459 76 T N 0.586 115.249 114.554 0.183 0.000 3.401 76 T HA 0.375 4.725 4.350 0.001 0.000 0.341 76 T C -1.073 173.477 174.700 -0.251 0.000 1.674 76 T CA -0.726 61.378 62.100 0.007 0.000 1.600 76 T CB -0.481 68.421 68.868 0.055 0.000 0.974 76 T HN 0.255 nan 8.240 nan 0.000 0.672 77 L N 2.399 123.569 121.223 -0.088 0.000 2.615 77 L HA 0.105 4.446 4.340 0.001 0.000 0.284 77 L C 0.603 177.345 176.870 -0.212 0.000 1.237 77 L CA 0.636 55.467 54.840 -0.016 0.000 0.905 77 L CB -1.057 41.061 42.059 0.098 0.000 1.149 77 L HN 0.497 nan 8.230 nan 0.000 0.499 78 F N 2.044 122.191 119.950 0.329 0.000 2.549 78 F HA 0.272 4.799 4.527 0.001 0.000 0.275 78 F C 1.270 177.226 175.800 0.260 0.000 0.990 78 F CA 0.055 58.241 58.000 0.310 0.000 1.274 78 F CB 0.268 39.525 39.000 0.428 0.000 1.064 78 F HN 0.389 nan 8.300 nan 0.000 0.715 79 R N -0.399 120.395 120.500 0.489 0.000 2.807 79 R HA 0.543 4.883 4.340 0.001 0.000 0.276 79 R C -1.931 174.751 176.300 0.636 0.000 0.979 79 R CA -0.772 55.537 56.100 0.348 0.000 0.928 79 R CB 2.722 32.961 30.300 -0.102 0.000 1.191 79 R HN -0.028 nan 8.270 nan 0.000 0.471 80 F N 0.081 120.247 119.950 0.360 0.000 2.615 80 F HA 0.667 5.194 4.527 0.000 0.000 0.312 80 F C -1.058 174.919 175.800 0.296 0.000 1.119 80 F CA -0.181 58.067 58.000 0.413 0.000 0.979 80 F CB 2.294 41.466 39.000 0.287 0.000 1.266 80 F HN 0.616 nan 8.300 nan 0.000 0.444 81 G N 3.630 112.244 108.800 -0.310 0.000 2.623 81 G HA2 0.604 4.564 3.960 0.001 0.000 0.290 81 G HA3 0.604 4.564 3.960 0.001 0.000 0.290 81 G C -2.132 172.472 174.900 -0.493 0.000 1.437 81 G CA -0.576 44.367 45.100 -0.262 0.000 0.798 81 G HN 0.890 nan 8.290 nan 0.000 0.488 82 F N -1.454 118.220 119.950 -0.461 0.000 2.654 82 F HA 0.950 5.477 4.527 0.000 0.000 0.334 82 F C -0.077 175.563 175.800 -0.267 0.000 1.078 82 F CA -1.511 56.160 58.000 -0.549 0.000 0.986 82 F CB 1.912 40.512 39.000 -0.668 0.000 1.362 82 F HN 0.902 nan 8.300 nan 0.000 0.498 83 A N 1.293 124.064 122.820 -0.082 0.000 2.427 83 A HA 0.486 4.806 4.320 0.001 0.000 0.298 83 A C -1.353 176.289 177.584 0.097 0.000 1.036 83 A CA -0.929 51.105 52.037 -0.004 0.000 0.701 83 A CB 0.635 19.658 19.000 0.039 0.000 1.250 83 A HN 0.914 nan 8.150 nan 0.000 0.412 84 N N 1.848 120.638 118.700 0.149 0.000 2.415 84 N HA 0.314 5.054 4.740 0.001 0.000 0.248 84 N C -2.495 173.068 175.510 0.088 0.000 1.271 84 N CA -0.869 52.273 53.050 0.154 0.000 0.913 84 N CB 0.535 39.120 38.487 0.163 0.000 1.129 84 N HN 0.375 nan 8.380 nan 0.000 0.444 85 P HA 0.035 nan 4.420 nan 0.000 0.269 85 P C -1.095 176.238 177.300 0.057 0.000 1.215 85 P CA 0.020 63.150 63.100 0.050 0.000 0.780 85 P CB 0.818 32.535 31.700 0.028 0.000 0.898 86 V N 1.266 121.210 119.914 0.050 0.000 3.087 86 V HA 0.698 4.819 4.120 0.001 0.000 0.306 86 V C -0.930 175.192 176.094 0.047 0.000 1.187 86 V CA -1.119 61.213 62.300 0.053 0.000 0.999 86 V CB 1.848 33.700 31.823 0.048 0.000 1.049 86 V HN 0.721 nan 8.190 nan 0.000 0.431 87 A N 6.572 129.421 122.820 0.049 0.000 2.603 87 A HA 0.300 4.620 4.320 0.001 0.000 0.235 87 A C -1.213 176.392 177.584 0.035 0.000 1.035 87 A CA 0.444 52.507 52.037 0.044 0.000 0.755 87 A CB -0.244 18.780 19.000 0.041 0.000 0.954 87 A HN 0.874 nan 8.150 nan 0.000 0.511 88 P HA 0.222 nan 4.420 nan 0.000 0.255 88 P C 0.353 177.683 177.300 0.049 0.000 1.427 88 P CA 0.553 63.676 63.100 0.039 0.000 0.863 88 P CB -0.437 31.283 31.700 0.032 0.000 1.444 89 A N 0.847 123.696 122.820 0.049 0.000 2.555 89 A HA 0.303 4.624 4.320 0.001 0.000 0.233 89 A C 1.714 179.308 177.584 0.016 0.000 1.060 89 A CA 0.435 52.502 52.037 0.050 0.000 0.759 89 A CB 0.122 19.143 19.000 0.035 0.000 0.995 89 A HN 0.260 nan 8.150 nan 0.000 0.506 90 A N 1.269 124.083 122.820 -0.011 0.000 2.168 90 A HA 0.108 4.428 4.320 0.001 0.000 0.215 90 A C 0.684 177.924 177.584 -0.573 0.000 1.152 90 A CA 1.430 53.343 52.037 -0.206 0.000 0.716 90 A CB -0.401 18.543 19.000 -0.093 0.000 0.794 90 A HN 0.895 nan 8.150 nan 0.000 0.465 91 H N -1.696 117.295 119.070 -0.131 0.000 2.699 91 H HA 0.294 4.850 4.556 0.000 0.000 0.256 91 H C 0.562 175.755 175.328 -0.226 0.000 1.376 91 H CA -0.047 55.843 56.048 -0.264 0.000 1.549 91 H CB 1.310 30.702 29.762 -0.616 0.000 1.686 91 H HN 0.088 nan 8.280 nan 0.000 0.550 92 V N -0.083 119.883 119.914 0.087 0.000 3.406 92 V HA -0.027 4.093 4.120 0.001 0.000 0.263 92 V C 1.474 177.652 176.094 0.141 0.000 1.172 92 V CA 0.456 62.815 62.300 0.099 0.000 1.140 92 V CB -0.347 31.558 31.823 0.137 0.000 0.784 92 V HN 0.790 nan 8.190 nan 0.000 0.467 93 W N 0.568 121.967 121.300 0.166 0.000 3.139 93 W HA 0.524 5.185 4.660 0.001 0.000 0.260 93 W C 1.535 178.160 176.519 0.177 0.000 1.312 93 W CA 0.363 57.817 57.345 0.182 0.000 1.606 93 W CB -0.451 29.157 29.460 0.248 0.000 1.118 93 W HN 0.344 nan 8.180 nan 0.000 0.675 94 A N 1.231 123.714 122.820 -0.561 0.000 2.238 94 A HA 0.333 4.654 4.320 0.001 0.000 0.210 94 A C 1.617 179.112 177.584 -0.148 0.000 1.179 94 A CA 0.555 52.247 52.037 -0.575 0.000 0.827 94 A CB -0.958 17.554 19.000 -0.814 0.000 0.856 94 A HN 0.164 nan 8.150 nan 0.000 0.488 95 G N 1.054 109.842 108.800 -0.020 0.000 2.690 95 G HA2 0.339 4.299 3.960 0.001 0.000 0.294 95 G HA3 0.339 4.299 3.960 0.001 0.000 0.294 95 G C 0.654 175.662 174.900 0.179 0.000 0.793 95 G CA 0.678 45.845 45.100 0.111 0.000 1.818 95 G HN 0.402 nan 8.290 nan 0.000 0.515 96 T N -1.696 112.985 114.554 0.211 0.000 3.129 96 T HA 0.245 4.595 4.350 0.001 0.000 0.267 96 T C 1.018 175.977 174.700 0.431 0.000 1.018 96 T CA -0.361 61.932 62.100 0.321 0.000 0.903 96 T CB 0.339 69.359 68.868 0.252 0.000 1.067 96 T HN 0.214 nan 8.240 nan 0.000 0.549 97 S N 2.368 118.300 115.700 0.386 0.000 2.626 97 S HA 0.111 4.581 4.470 0.001 0.000 0.303 97 S C 1.071 175.992 174.600 0.534 0.000 1.256 97 S CA -0.070 58.379 58.200 0.415 0.000 1.069 97 S CB 1.048 64.460 63.200 0.352 0.000 0.807 97 S HN 0.598 nan 8.310 nan 0.000 0.500 98 K N 1.685 122.275 120.400 0.317 0.000 2.424 98 K HA 0.443 4.763 4.320 0.001 0.000 0.200 98 K C 0.162 176.841 176.600 0.131 0.000 1.279 98 K CA 0.363 56.720 56.287 0.116 0.000 0.918 98 K CB 0.506 32.597 32.500 -0.681 0.000 1.287 98 K HN 0.656 nan 8.250 nan 0.000 0.502 99 A N 0.146 122.883 122.820 -0.138 0.000 2.572 99 A HA 0.737 5.057 4.320 0.001 0.000 0.295 99 A C -0.654 176.222 177.584 -1.180 0.000 1.072 99 A CA -0.276 51.431 52.037 -0.550 0.000 0.691 99 A CB 1.915 20.714 19.000 -0.335 0.000 1.291 99 A HN 0.367 nan 8.150 nan 0.000 0.404 100 G N -0.732 107.012 108.800 -1.760 0.000 2.315 100 G HA2 0.625 4.586 3.960 0.001 0.000 0.294 100 G HA3 0.625 4.586 3.960 0.001 0.000 0.294 100 G C -1.256 172.752 174.900 -1.487 0.000 1.300 100 G CA 0.245 44.420 45.100 -1.541 0.000 0.843 100 G HN 2.057 nan 8.290 nan 0.000 0.527 101 Y N -2.648 117.287 120.300 -0.609 0.000 2.876 101 Y HA 0.889 5.439 4.550 0.000 0.000 0.317 101 Y C -0.799 175.278 175.900 0.295 0.000 1.369 101 Y CA -1.541 56.489 58.100 -0.116 0.000 1.101 101 Y CB 1.446 39.836 38.460 -0.118 0.000 1.346 101 Y HN 1.171 nan 8.280 nan 0.000 0.505 102 V N 0.204 120.359 119.914 0.403 0.000 2.932 102 V HA 0.567 4.687 4.120 0.001 0.000 0.307 102 V C -1.661 174.574 176.094 0.236 0.000 1.147 102 V CA -0.503 61.923 62.300 0.210 0.000 0.951 102 V CB 2.201 34.051 31.823 0.045 0.000 1.031 102 V HN 0.959 nan 8.190 nan 0.000 0.426 103 E N 3.567 123.875 120.200 0.180 0.000 2.392 103 E HA 0.868 5.218 4.350 0.001 0.000 0.269 103 E C -0.948 175.869 176.600 0.362 0.000 0.924 103 E CA -0.879 55.684 56.400 0.271 0.000 0.784 103 E CB 2.516 32.399 29.700 0.305 0.000 1.292 103 E HN 1.000 nan 8.360 nan 0.000 0.447 104 A N 0.814 123.866 122.820 0.386 0.000 2.469 104 A HA 0.796 5.116 4.320 0.001 0.000 0.299 104 A C -0.944 176.682 177.584 0.070 0.000 1.098 104 A CA -0.543 51.672 52.037 0.295 0.000 0.737 104 A CB 2.108 21.188 19.000 0.133 0.000 1.312 104 A HN 0.394 nan 8.150 nan 0.000 0.414 105 S N -0.283 115.265 115.700 -0.254 0.000 2.638 105 S HA 0.621 5.091 4.470 0.001 0.000 0.274 105 S C -0.249 174.200 174.600 -0.252 0.000 1.157 105 S CA -0.064 57.785 58.200 -0.586 0.000 0.826 105 S CB 1.569 63.754 63.200 -1.693 0.000 1.139 105 S HN 1.583 nan 8.310 nan 0.000 0.474 106 I N 1.195 121.650 120.570 -0.191 0.000 4.526 106 I HA 0.353 4.523 4.170 0.001 0.000 0.330 106 I C -0.093 176.033 176.117 0.015 0.000 1.323 106 I CA 0.408 61.659 61.300 -0.081 0.000 1.218 106 I CB 0.177 38.138 38.000 -0.065 0.000 1.233 106 I HN 0.849 nan 8.210 nan 0.000 0.430 107 D N -0.268 120.118 120.400 -0.023 0.000 2.527 107 D HA 0.040 4.680 4.640 0.001 0.000 0.224 107 D C 0.676 176.925 176.300 -0.085 0.000 1.217 107 D CA -0.114 53.897 54.000 0.019 0.000 0.819 107 D CB -0.622 40.149 40.800 -0.048 0.000 1.061 107 D HN 0.282 nan 8.370 nan 0.000 0.515 108 N N 1.003 119.540 118.700 -0.271 0.000 2.713 108 N HA -0.277 4.464 4.740 0.001 0.000 0.251 108 N C 0.491 175.873 175.510 -0.213 0.000 1.117 108 N CA 1.661 54.396 53.050 -0.524 0.000 0.770 108 N CB -0.983 36.977 38.487 -0.880 0.000 1.137 108 N HN 0.576 nan 8.380 nan 0.000 0.566 109 E N -1.515 118.521 120.200 -0.274 0.000 2.444 109 E HA 0.191 4.542 4.350 0.001 0.000 0.209 109 E C -0.800 175.730 176.600 -0.115 0.000 0.806 109 E CA -0.118 56.237 56.400 -0.075 0.000 1.240 109 E CB 0.329 29.997 29.700 -0.053 0.000 1.238 109 E HN 0.465 nan 8.360 nan 0.000 0.591 110 N N 0.139 118.631 118.700 -0.347 0.000 2.417 110 N HA 0.302 5.042 4.740 0.001 0.000 0.274 110 N C -1.746 173.473 175.510 -0.485 0.000 0.987 110 N CA -0.482 52.421 53.050 -0.245 0.000 0.912 110 N CB 0.880 39.281 38.487 -0.143 0.000 1.177 110 N HN 0.031 nan 8.380 nan 0.000 0.490 111 W N 1.375 122.669 121.300 -0.009 0.000 2.736 111 W HA 0.732 5.392 4.660 0.001 0.000 0.355 111 W C -0.512 176.007 176.519 0.001 0.000 1.102 111 W CA -0.951 56.395 57.345 0.001 0.000 1.164 111 W CB 1.059 30.512 29.460 -0.011 0.000 1.422 111 W HN 0.085 nan 8.180 nan 0.000 0.572 112 V N 1.947 122.009 119.914 0.246 0.000 2.668 112 V HA 0.385 4.505 4.120 0.001 0.000 0.304 112 V C -0.677 175.506 176.094 0.149 0.000 1.071 112 V CA -1.561 60.823 62.300 0.139 0.000 0.894 112 V CB 1.572 33.440 31.823 0.075 0.000 1.008 112 V HN 0.537 nan 8.190 nan 0.000 0.425 113 K N 4.923 125.377 120.400 0.091 0.000 2.250 113 K HA 0.131 4.451 4.320 0.001 0.000 0.277 113 K C 0.604 177.260 176.600 0.093 0.000 1.091 113 K CA -0.166 56.168 56.287 0.079 0.000 1.046 113 K CB 0.471 32.943 32.500 -0.047 0.000 0.982 113 K HN 0.732 nan 8.250 nan 0.000 0.429 114 L N 3.256 124.560 121.223 0.135 0.000 2.093 114 L HA -0.038 4.302 4.340 0.001 0.000 0.208 114 L C 0.436 177.381 176.870 0.124 0.000 1.085 114 L CA 1.593 56.504 54.840 0.119 0.000 0.755 114 L CB -0.455 41.675 42.059 0.119 0.000 0.904 114 L HN 0.613 nan 8.230 nan 0.000 0.435 115 K N -2.225 118.277 120.400 0.169 0.000 2.772 115 K HA 0.326 4.646 4.320 0.001 0.000 0.292 115 K C -1.968 174.785 176.600 0.255 0.000 1.049 115 K CA -0.605 55.790 56.287 0.180 0.000 0.846 115 K CB 0.684 33.298 32.500 0.189 0.000 1.514 115 K HN -0.229 nan 8.250 nan 0.000 0.373 116 D N 1.053 121.578 120.400 0.208 0.000 2.299 116 D HA 0.650 5.290 4.640 0.001 0.000 0.243 116 D C -0.933 175.548 176.300 0.301 0.000 0.982 116 D CA -0.111 53.991 54.000 0.169 0.000 0.924 116 D CB 0.776 41.604 40.800 0.047 0.000 1.238 116 D HN 0.444 nan 8.370 nan 0.000 0.484 117 W N -0.430 120.997 121.300 0.212 0.000 3.075 117 W HA 0.643 5.303 4.660 0.000 0.000 0.334 117 W C -1.507 175.147 176.519 0.226 0.000 1.243 117 W CA -1.100 56.391 57.345 0.243 0.000 1.170 117 W CB 0.855 30.542 29.460 0.378 0.000 1.452 117 W HN 0.444 nan 8.180 nan 0.000 0.572 118 T N -1.016 113.947 114.554 0.681 0.000 2.923 118 T HA 0.464 4.815 4.350 0.001 0.000 0.311 118 T C -1.501 173.553 174.700 0.591 0.000 1.183 118 T CA -0.520 61.898 62.100 0.530 0.000 1.020 118 T CB 1.912 70.925 68.868 0.243 0.000 1.165 118 T HN 0.590 nan 8.240 nan 0.000 0.482 119 S N 1.825 117.883 115.700 0.595 0.000 2.509 119 S HA 0.619 5.089 4.470 0.001 0.000 0.297 119 S C -1.427 173.443 174.600 0.451 0.000 1.118 119 S CA -1.996 56.508 58.200 0.508 0.000 1.074 119 S CB 1.320 64.896 63.200 0.628 0.000 1.038 119 S HN 0.703 nan 8.310 nan 0.000 0.498 120 P HA 0.024 nan 4.420 nan 0.000 0.218 120 P C -0.265 177.135 177.300 0.166 0.000 1.152 120 P CA 1.004 64.246 63.100 0.237 0.000 0.826 120 P CB -0.000 31.787 31.700 0.144 0.000 0.790 121 K N -1.560 118.873 120.400 0.055 0.000 2.578 121 K HA 0.456 4.777 4.320 0.001 0.000 0.287 121 K C -0.653 175.813 176.600 -0.224 0.000 1.010 121 K CA -1.072 55.058 56.287 -0.262 0.000 0.889 121 K CB 0.738 33.166 32.500 -0.119 0.000 1.514 121 K HN -0.234 nan 8.250 nan 0.000 0.424 122 I N 1.340 121.701 120.570 -0.348 0.000 2.648 122 I HA 0.159 4.329 4.170 0.001 0.000 0.284 122 I C 0.985 177.125 176.117 0.039 0.000 1.153 122 I CA 1.140 62.396 61.300 -0.074 0.000 1.426 122 I CB 0.527 38.509 38.000 -0.030 0.000 1.381 122 I HN 1.019 nan 8.210 nan 0.000 0.571 123 G N 4.174 113.041 108.800 0.111 0.000 2.225 123 G HA2 -0.263 3.698 3.960 0.001 0.000 0.264 123 G HA3 -0.263 3.698 3.960 0.001 0.000 0.264 123 G C -0.016 174.940 174.900 0.094 0.000 1.060 123 G CA -0.181 44.985 45.100 0.110 0.000 0.833 123 G HN 0.736 nan 8.290 nan 0.000 0.498 124 E N 0.376 120.645 120.200 0.115 0.000 2.257 124 E HA 0.469 4.819 4.350 0.001 0.000 0.278 124 E C -0.278 176.358 176.600 0.061 0.000 1.049 124 E CA -1.814 54.638 56.400 0.086 0.000 0.876 124 E CB 0.695 30.463 29.700 0.114 0.000 1.035 124 E HN 0.208 nan 8.360 nan 0.000 0.419 125 P HA -0.172 nan 4.420 nan 0.000 0.214 125 P C -0.715 176.585 177.300 -0.000 0.000 1.172 125 P CA 1.538 64.654 63.100 0.027 0.000 0.925 125 P CB 0.217 31.927 31.700 0.017 0.000 0.793 126 N N -3.224 115.444 118.700 -0.054 0.000 2.329 126 N HA 0.469 5.209 4.740 0.001 0.000 0.282 126 N C -1.881 173.465 175.510 -0.273 0.000 1.198 126 N CA -0.641 52.324 53.050 -0.143 0.000 0.790 126 N CB 2.369 40.825 38.487 -0.051 0.000 1.579 126 N HN -0.371 nan 8.380 nan 0.000 0.475 127 V N 1.537 121.110 119.914 -0.568 0.000 2.445 127 V HA 0.429 4.549 4.120 0.001 0.000 0.283 127 V C -0.668 175.125 176.094 -0.502 0.000 1.014 127 V CA -0.673 61.271 62.300 -0.593 0.000 0.852 127 V CB 0.690 31.931 31.823 -0.971 0.000 1.021 127 V HN 0.676 nan 8.190 nan 0.000 0.435 131 V N 2.468 122.472 119.914 0.149 0.000 2.495 131 V HA 0.397 4.517 4.120 0.001 0.000 0.298 131 V C -2.215 173.962 176.094 0.139 0.000 1.031 131 V CA -1.762 60.622 62.300 0.140 0.000 0.871 131 V CB 2.068 33.994 31.823 0.171 0.000 0.988 131 V HN 0.309 nan 8.190 nan 0.000 0.432 132 P HA 0.072 nan 4.420 nan 0.000 0.257 132 P C 0.042 177.379 177.300 0.062 0.000 1.189 132 P CA 0.211 63.370 63.100 0.097 0.000 0.780 132 P CB 0.235 31.978 31.700 0.073 0.000 0.772 133 A N 3.582 126.445 122.820 0.073 0.000 2.538 133 A HA 0.114 4.435 4.320 0.001 0.000 0.280 133 A C 0.797 178.339 177.584 -0.069 0.000 0.987 133 A CA 1.050 53.033 52.037 -0.089 0.000 0.992 133 A CB -0.949 18.098 19.000 0.079 0.000 0.841 133 A HN 0.499 nan 8.150 nan 0.000 0.478 134 T N 2.384 116.873 114.554 -0.109 0.000 2.909 134 T HA 0.505 4.856 4.350 0.001 0.000 0.299 134 T C -0.550 174.139 174.700 -0.018 0.000 1.073 134 T CA -0.612 61.469 62.100 -0.031 0.000 0.999 134 T CB 1.105 69.975 68.868 0.004 0.000 1.098 134 T HN 0.668 nan 8.240 nan 0.000 0.477 135 Q N 1.942 121.759 119.800 0.029 0.000 2.337 135 Q HA 0.631 4.972 4.340 0.001 0.000 0.255 135 Q C -0.457 175.550 176.000 0.012 0.000 0.997 135 Q CA -0.519 55.329 55.803 0.075 0.000 0.925 135 Q CB 1.169 29.999 28.738 0.153 0.000 1.212 135 Q HN 0.800 nan 8.270 nan 0.000 0.436 136 A N 2.457 125.265 122.820 -0.019 0.000 2.479 136 A HA 0.706 5.026 4.320 0.001 0.000 0.296 136 A C -0.152 177.366 177.584 -0.110 0.000 1.121 136 A CA -0.693 51.312 52.037 -0.052 0.000 0.743 136 A CB 1.591 20.587 19.000 -0.007 0.000 1.323 136 A HN 0.757 nan 8.150 nan 0.000 0.415 137 R N -1.146 119.231 120.500 -0.204 0.000 2.576 137 R HA 0.299 4.639 4.340 0.001 0.000 0.237 137 R C -1.425 174.511 176.300 -0.607 0.000 0.917 137 R CA 0.509 56.362 56.100 -0.411 0.000 1.002 137 R CB 0.146 30.102 30.300 -0.572 0.000 1.428 137 R HN 0.579 nan 8.270 nan 0.000 0.603 138 Y N 0.084 120.345 120.300 -0.066 0.000 2.462 138 Y HA 0.590 5.140 4.550 0.000 0.000 0.346 138 Y C -0.254 175.744 175.900 0.163 0.000 0.976 138 Y CA -1.217 56.900 58.100 0.028 0.000 1.044 138 Y CB 1.893 40.374 38.460 0.034 0.000 1.230 138 Y HN -0.151 nan 8.280 nan 0.000 0.455 139 I N 2.343 123.165 120.570 0.419 0.000 2.693 139 I HA 0.600 4.771 4.170 0.001 0.000 0.303 139 I C -0.588 175.759 176.117 0.383 0.000 1.025 139 I CA -1.154 60.385 61.300 0.400 0.000 1.086 139 I CB 2.461 40.672 38.000 0.351 0.000 1.268 139 I HN 0.477 nan 8.210 nan 0.000 0.440 140 R N 3.928 124.567 120.500 0.231 0.000 2.545 140 R HA 0.351 4.691 4.340 0.001 0.000 0.289 140 R C -1.564 174.776 176.300 0.066 0.000 1.327 140 R CA -0.489 55.603 56.100 -0.012 0.000 1.040 140 R CB 0.815 30.858 30.300 -0.428 0.000 1.176 140 R HN 0.453 nan 8.270 nan 0.000 0.518 141 F N 4.433 124.408 119.950 0.042 0.000 2.399 141 F HA 0.482 5.009 4.527 0.000 0.000 0.342 141 F C -0.777 175.036 175.800 0.023 0.000 1.106 141 F CA -0.270 57.822 58.000 0.154 0.000 1.196 141 F CB 1.225 40.532 39.000 0.512 0.000 1.163 141 F HN 0.132 nan 8.300 nan 0.000 0.547 142 V N 7.521 127.037 119.914 -0.663 0.000 2.567 142 V HA 0.301 4.422 4.120 0.001 0.000 0.298 142 V C -0.277 175.399 176.094 -0.698 0.000 1.047 142 V CA -0.848 61.027 62.300 -0.708 0.000 0.880 142 V CB 1.550 32.751 31.823 -1.035 0.000 1.009 142 V HN 0.556 nan 8.190 nan 0.000 0.429 143 I N 3.862 124.138 120.570 -0.489 0.000 2.325 143 I HA 0.296 4.466 4.170 0.001 0.000 0.291 143 I C 1.196 177.102 176.117 -0.351 0.000 1.019 143 I CA 0.107 61.222 61.300 -0.309 0.000 1.302 143 I CB 1.715 39.657 38.000 -0.096 0.000 1.401 143 I HN 0.650 nan 8.210 nan 0.000 0.485 144 T N 2.752 117.073 114.554 -0.387 0.000 3.004 144 T HA 0.033 4.383 4.350 0.001 0.000 0.243 144 T C 0.272 174.809 174.700 -0.271 0.000 1.020 144 T CA 0.516 62.436 62.100 -0.300 0.000 1.145 144 T CB 0.062 68.779 68.868 -0.251 0.000 0.876 144 T HN 0.543 nan 8.240 nan 0.000 0.449 145 D N 0.174 120.409 120.400 -0.274 0.000 2.419 145 D HA 0.581 5.222 4.640 0.001 0.000 0.234 145 D C -1.086 175.099 176.300 -0.192 0.000 1.014 145 D CA -0.250 53.612 54.000 -0.229 0.000 0.919 145 D CB 2.029 42.694 40.800 -0.225 0.000 1.366 145 D HN -0.012 nan 8.370 nan 0.000 0.490 146 T N 1.006 115.454 114.554 -0.177 0.000 2.896 146 T HA 0.328 4.679 4.350 0.001 0.000 0.297 146 T C -1.021 173.605 174.700 -0.124 0.000 1.108 146 T CA -0.441 61.600 62.100 -0.097 0.000 1.004 146 T CB 0.562 69.406 68.868 -0.039 0.000 1.159 146 T HN 0.163 nan 8.240 nan 0.000 0.499 147 Y N 3.067 123.406 120.300 0.066 0.000 2.335 147 Y HA 0.327 4.878 4.550 0.001 0.000 0.331 147 Y C -1.576 174.353 175.900 0.048 0.000 1.094 147 Y CA -1.780 56.361 58.100 0.068 0.000 1.253 147 Y CB 0.481 39.003 38.460 0.103 0.000 1.203 147 Y HN 0.341 nan 8.280 nan 0.000 0.508 148 P HA 0.064 nan 4.420 nan 0.000 0.271 148 P C -0.572 176.807 177.300 0.132 0.000 1.233 148 P CA -0.057 63.110 63.100 0.111 0.000 0.789 148 P CB 1.059 32.816 31.700 0.094 0.000 0.951 149 T N 0.256 114.851 114.554 0.069 0.000 2.896 149 T HA 0.255 4.605 4.350 0.001 0.000 0.297 149 T C 0.697 175.387 174.700 -0.018 0.000 1.108 149 T CA -0.140 61.995 62.100 0.059 0.000 1.004 149 T CB 0.719 69.600 68.868 0.022 0.000 1.159 149 T HN 0.366 nan 8.240 nan 0.000 0.499 150 Y N 0.338 120.717 120.300 0.132 0.000 2.465 150 Y HA 0.073 4.623 4.550 0.001 0.000 0.289 150 Y C 1.109 177.038 175.900 0.048 0.000 1.150 150 Y CA 1.087 59.221 58.100 0.056 0.000 1.293 150 Y CB -0.195 38.265 38.460 -0.000 0.000 0.977 150 Y HN 0.467 nan 8.280 nan 0.000 0.556 151 D N 0.710 120.838 120.400 -0.454 0.000 2.788 151 D HA 0.331 4.971 4.640 0.001 0.000 0.289 151 D C 0.855 177.036 176.300 -0.198 0.000 1.340 151 D CA 0.601 54.453 54.000 -0.248 0.000 0.831 151 D CB 0.007 40.632 40.800 -0.292 0.000 1.103 151 D HN 0.583 nan 8.370 nan 0.000 0.476 152 G N 0.630 109.351 108.800 -0.131 0.000 2.698 152 G HA2 -0.269 3.691 3.960 0.001 0.000 0.233 152 G HA3 -0.269 3.691 3.960 0.001 0.000 0.233 152 G C -0.304 174.508 174.900 -0.146 0.000 1.352 152 G CA -0.334 44.695 45.100 -0.118 0.000 0.879 152 G HN 0.602 nan 8.290 nan 0.000 0.567 153 L N 1.590 122.729 121.223 -0.139 0.000 2.704 153 L HA 0.488 4.829 4.340 0.001 0.000 0.279 153 L C 0.625 177.367 176.870 -0.212 0.000 1.147 153 L CA 0.232 54.994 54.840 -0.130 0.000 0.994 153 L CB -0.688 41.313 42.059 -0.097 0.000 1.332 153 L HN 0.575 nan 8.230 nan 0.000 0.471 154 R N 3.957 124.322 120.500 -0.224 0.000 2.686 154 R HA 0.798 5.138 4.340 0.001 0.000 0.286 154 R C -1.386 174.816 176.300 -0.163 0.000 0.969 154 R CA -0.825 55.064 56.100 -0.351 0.000 0.898 154 R CB 2.029 31.984 30.300 -0.575 0.000 1.183 154 R HN 0.362 nan 8.270 nan 0.000 0.456 155 V N 0.604 120.448 119.914 -0.116 0.000 3.048 155 V HA 0.715 4.835 4.120 0.001 0.000 0.303 155 V C -1.256 174.755 176.094 -0.139 0.000 1.214 155 V CA -0.354 61.942 62.300 -0.006 0.000 0.984 155 V CB 2.443 34.424 31.823 0.264 0.000 1.054 155 V HN 1.011 nan 8.190 nan 0.000 0.430 156 S N 5.759 121.433 115.700 -0.044 0.000 2.595 156 S HA 0.927 5.397 4.470 0.001 0.000 0.281 156 S C -1.507 173.239 174.600 0.244 0.000 1.117 156 S CA -0.827 57.331 58.200 -0.069 0.000 0.873 156 S CB 1.990 65.060 63.200 -0.217 0.000 1.108 156 S HN 1.119 nan 8.310 nan 0.000 0.477 157 L N 1.584 123.019 121.223 0.352 0.000 2.438 157 L HA 0.709 5.049 4.340 0.001 0.000 0.270 157 L C 0.917 177.852 176.870 0.108 0.000 0.972 157 L CA 0.007 54.998 54.840 0.252 0.000 0.831 157 L CB 1.741 43.934 42.059 0.223 0.000 1.273 157 L HN 1.004 nan 8.230 nan 0.000 0.405 158 G N 2.678 111.508 108.800 0.050 0.000 2.505 158 G HA2 0.008 3.968 3.960 0.001 0.000 0.214 158 G HA3 0.008 3.968 3.960 0.001 0.000 0.214 158 G C 0.141 174.973 174.900 -0.115 0.000 1.237 158 G CA 0.805 45.899 45.100 -0.009 0.000 0.802 158 G HN 0.610 nan 8.290 nan 0.000 0.549 159 E N -2.592 117.465 120.200 -0.237 0.000 2.409 159 E HA 0.411 4.762 4.350 0.001 0.000 0.280 159 E C -2.087 174.099 176.600 -0.690 0.000 1.079 159 E CA -0.742 55.384 56.400 -0.457 0.000 0.840 159 E CB 1.857 31.240 29.700 -0.528 0.000 1.309 159 E HN 0.207 nan 8.360 nan 0.000 0.447 160 V N 3.348 122.786 119.914 -0.794 0.000 2.444 160 V HA 0.577 4.698 4.120 0.001 0.000 0.294 160 V C -1.687 173.870 176.094 -0.895 0.000 1.022 160 V CA -0.233 61.546 62.300 -0.869 0.000 0.850 160 V CB 0.649 32.011 31.823 -0.769 0.000 0.992 160 V HN 0.596 nan 8.190 nan 0.000 0.426 161 Y N 4.582 124.536 120.300 -0.577 0.000 2.453 161 Y HA 0.872 5.422 4.550 0.000 0.000 0.326 161 Y C 0.564 176.063 175.900 -0.667 0.000 1.186 161 Y CA -0.255 57.447 58.100 -0.662 0.000 1.200 161 Y CB 1.859 39.900 38.460 -0.698 0.000 1.247 161 Y HN 0.861 nan 8.280 nan 0.000 0.482 162 A N 1.486 123.986 122.820 -0.534 0.000 2.479 162 A HA 0.841 5.161 4.320 0.001 0.000 0.296 162 A C -1.828 175.494 177.584 -0.436 0.000 1.121 162 A CA -0.658 51.288 52.037 -0.151 0.000 0.743 162 A CB 1.542 20.695 19.000 0.255 0.000 1.323 162 A HN 0.737 nan 8.150 nan 0.000 0.415 163 W N -0.110 121.273 121.300 0.140 0.000 3.256 163 W HA 0.578 5.238 4.660 0.000 0.000 0.324 163 W C 0.010 176.675 176.519 0.244 0.000 1.196 163 W CA 0.177 57.606 57.345 0.140 0.000 1.206 163 W CB 2.301 31.836 29.460 0.124 0.000 1.385 163 W HN 1.567 nan 8.180 nan 0.000 0.522 164 G N 1.707 110.815 108.800 0.514 0.000 2.329 164 G HA2 0.251 4.212 3.960 0.001 0.000 0.308 164 G HA3 0.251 4.212 3.960 0.001 0.000 0.308 164 G C -1.656 173.587 174.900 0.571 0.000 1.587 164 G CA -1.334 44.146 45.100 0.634 0.000 0.978 164 G HN 0.201 nan 8.290 nan 0.000 0.685 165 L N 0.620 122.259 121.223 0.694 0.000 2.473 165 L HA 0.518 4.858 4.340 0.001 0.000 0.265 165 L C 1.058 178.194 176.870 0.444 0.000 1.243 165 L CA 0.233 55.388 54.840 0.526 0.000 0.822 165 L CB 0.607 42.990 42.059 0.539 0.000 1.101 165 L HN 0.816 nan 8.230 nan 0.000 0.507 166 E N -0.757 119.601 120.200 0.263 0.000 2.244 166 E HA 0.298 4.649 4.350 0.001 0.000 0.266 166 E C -0.841 175.809 176.600 0.083 0.000 0.914 166 E CA -0.648 55.739 56.400 -0.021 0.000 0.794 166 E CB 0.970 30.618 29.700 -0.087 0.000 1.210 166 E HN 0.563 nan 8.360 nan 0.000 0.414 167 H N 0.560 119.513 119.070 -0.195 0.000 2.509 167 H HA 0.094 4.650 4.556 0.000 0.000 0.360 167 H C 0.328 175.631 175.328 -0.041 0.000 1.398 167 H CA -0.704 55.296 56.048 -0.079 0.000 1.429 167 H CB 0.592 30.311 29.762 -0.072 0.000 1.611 167 H HN 0.532 nan 8.280 nan 0.000 0.606 168 H N -0.307 118.786 119.070 0.038 0.000 2.964 168 H HA -0.126 4.430 4.556 0.000 0.000 0.368 168 H C 0.570 175.892 175.328 -0.010 0.000 1.212 168 H CA -0.245 55.810 56.048 0.012 0.000 1.421 168 H CB 0.704 30.542 29.762 0.126 0.000 1.385 168 H HN 0.574 nan 8.280 nan 0.000 0.614 169 H N 1.342 120.262 119.070 -0.250 0.000 2.276 169 H HA -0.028 4.528 4.556 0.000 0.000 0.324 169 H C 0.485 175.420 175.328 -0.654 0.000 1.093 169 H CA 1.301 57.134 56.048 -0.358 0.000 1.539 169 H CB -0.603 29.048 29.762 -0.185 0.000 1.479 169 H HN 0.897 nan 8.280 nan 0.000 0.582 170 H N 0.000 118.851 119.070 -0.366 0.000 2.539 170 H HA 0.000 4.557 4.556 0.001 0.000 0.296 170 H CA 0.000 55.888 56.048 -0.267 0.000 1.023 170 H CB 0.000 29.571 29.762 -0.318 0.000 1.292 170 H HN 0.000 nan 8.280 nan 0.000 0.496