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 3ot6_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXSDLVSYHL DDGVATLTLN NGKVNAISPD VIIAFNAALD QAEKDRAIVI DATA SEQUENCE VTGQPGILSG GYDLKVXTSS AEAAINLVAQ GSTLARRXLS HPFPIIVACP DATA SEQUENCE GHAVAKGAFL LLSADYRIGV AGPFSIGLNE VQIGXTXHHA GIELARDRLR DATA SEQUENCE KSAFNRSVIN AEXFDPEGAX AAGFLDKVVS VEELQGAALA VAAQLKKINX DATA SEQUENCE NAHKKTKLKV RKGLLDTLDA AIEQDRQHXL 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.579 177.584 -0.008 0.000 1.274 0 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 0 A CB 0.000 18.998 19.000 -0.002 0.000 0.831 3 D N 2.270 122.661 120.400 -0.015 0.000 2.216 3 D HA 0.219 4.859 4.640 0.000 0.000 0.208 3 D C 2.006 178.285 176.300 -0.034 0.000 0.960 3 D CA 0.531 54.520 54.000 -0.018 0.000 0.861 3 D CB -0.123 40.671 40.800 -0.011 0.000 0.985 3 D HN 0.292 nan 8.370 nan 0.000 0.493 4 L N 0.644 121.842 121.223 -0.042 0.000 1.978 4 L HA -0.130 4.210 4.340 0.000 0.000 0.218 4 L C 0.706 177.498 176.870 -0.130 0.000 1.075 4 L CA 1.170 55.972 54.840 -0.063 0.000 0.767 4 L CB -0.090 41.938 42.059 -0.053 0.000 0.890 4 L HN -0.116 nan 8.230 nan 0.000 0.434 5 V N 0.235 120.043 119.914 -0.178 0.000 2.325 5 V HA 0.151 4.271 4.120 0.000 0.000 0.280 5 V C 0.108 176.133 176.094 -0.117 0.000 1.016 5 V CA -0.639 61.500 62.300 -0.268 0.000 0.818 5 V CB 1.231 32.702 31.823 -0.586 0.000 1.019 5 V HN 0.344 nan 8.190 nan 0.000 0.434 6 S N 4.292 119.956 115.700 -0.060 0.000 2.576 6 S HA 0.499 4.969 4.470 0.000 0.000 0.276 6 S C -0.804 173.846 174.600 0.082 0.000 1.339 6 S CA -0.301 57.907 58.200 0.014 0.000 1.039 6 S CB 0.758 63.962 63.200 0.007 0.000 0.902 6 S HN 0.649 nan 8.310 nan 0.000 0.516 7 Y N 2.582 122.880 120.300 -0.004 0.000 2.328 7 Y HA 0.474 5.024 4.550 0.000 0.000 0.337 7 Y C -0.394 175.554 175.900 0.080 0.000 0.966 7 Y CA -0.711 57.401 58.100 0.019 0.000 1.136 7 Y CB 1.078 39.537 38.460 -0.002 0.000 1.170 7 Y HN 1.034 nan 8.280 nan 0.000 0.470 8 H N 6.075 124.935 119.070 -0.350 0.000 2.609 8 H HA 0.523 5.079 4.556 0.000 0.000 0.344 8 H C -2.238 172.852 175.328 -0.396 0.000 1.040 8 H CA -1.040 54.862 56.048 -0.243 0.000 1.216 8 H CB 1.563 31.257 29.762 -0.112 0.000 1.529 8 H HN 0.725 nan 8.280 nan 0.000 0.519 9 L N 4.263 125.049 121.223 -0.728 0.000 2.282 9 L HA 0.469 4.809 4.340 0.000 0.000 0.288 9 L C -1.202 175.284 176.870 -0.639 0.000 1.033 9 L CA 0.044 54.522 54.840 -0.603 0.000 0.807 9 L CB 1.210 43.143 42.059 -0.209 0.000 1.209 9 L HN 0.918 nan 8.230 nan 0.000 0.423 10 D N 3.117 123.216 120.400 -0.502 0.000 2.890 10 D HA 0.277 4.917 4.640 0.000 0.000 0.233 10 D C -0.850 175.364 176.300 -0.143 0.000 1.306 10 D CA -0.032 53.807 54.000 -0.267 0.000 0.929 10 D CB 1.032 41.754 40.800 -0.131 0.000 1.512 10 D HN 0.686 nan 8.370 nan 0.000 0.568 11 D N 3.551 123.895 120.400 -0.093 0.000 2.697 11 D HA -0.156 4.484 4.640 0.000 0.000 0.238 11 D C 0.987 177.242 176.300 -0.075 0.000 1.152 11 D CA 2.116 56.077 54.000 -0.064 0.000 0.666 11 D CB -1.055 39.721 40.800 -0.041 0.000 1.037 11 D HN 0.944 nan 8.370 nan 0.000 0.423 12 G N -1.432 107.312 108.800 -0.093 0.000 2.180 12 G HA2 -0.253 3.707 3.960 0.000 0.000 0.263 12 G HA3 -0.253 3.707 3.960 0.000 0.000 0.263 12 G C 0.362 175.198 174.900 -0.107 0.000 0.989 12 G CA 0.443 45.483 45.100 -0.100 0.000 0.692 12 G HN 1.020 nan 8.290 nan 0.000 0.526 13 V N 0.429 120.271 119.914 -0.121 0.000 2.409 13 V HA 0.769 4.889 4.120 0.000 0.000 0.291 13 V C 0.473 176.450 176.094 -0.196 0.000 1.020 13 V CA -0.361 61.868 62.300 -0.118 0.000 0.848 13 V CB 1.676 33.451 31.823 -0.081 0.000 0.990 13 V HN 1.033 nan 8.190 nan 0.000 0.430 14 A N 3.456 126.156 122.820 -0.200 0.000 2.253 14 A HA 0.653 4.973 4.320 0.000 0.000 0.316 14 A C 0.323 177.750 177.584 -0.261 0.000 1.327 14 A CA -0.329 51.481 52.037 -0.379 0.000 0.917 14 A CB 0.250 19.017 19.000 -0.389 0.000 1.162 14 A HN 0.722 nan 8.150 nan 0.000 0.535 15 T N 3.681 118.097 114.554 -0.231 0.000 2.749 15 T HA 0.412 4.762 4.350 0.000 0.000 0.295 15 T C -0.320 174.316 174.700 -0.106 0.000 0.936 15 T CA 0.136 62.188 62.100 -0.080 0.000 1.060 15 T CB 0.063 68.955 68.868 0.040 0.000 0.904 15 T HN 0.336 nan 8.240 nan 0.000 0.500 16 L N 4.394 125.601 121.223 -0.027 0.000 2.262 16 L HA 0.351 4.691 4.340 0.000 0.000 0.288 16 L C 0.643 177.515 176.870 0.003 0.000 1.035 16 L CA -0.055 54.791 54.840 0.009 0.000 0.820 16 L CB 0.998 43.121 42.059 0.107 0.000 1.204 16 L HN 0.597 nan 8.230 nan 0.000 0.424 17 T N 4.358 118.889 114.554 -0.037 0.000 2.770 17 T HA 0.426 4.776 4.350 0.000 0.000 0.297 17 T C -0.287 174.368 174.700 -0.074 0.000 0.997 17 T CA -0.414 61.668 62.100 -0.031 0.000 0.949 17 T CB 0.912 69.763 68.868 -0.028 0.000 0.941 17 T HN 0.238 nan 8.240 nan 0.000 0.457 18 L N 4.094 125.290 121.223 -0.044 0.000 2.349 18 L HA 0.601 4.941 4.340 0.000 0.000 0.275 18 L C -0.046 176.808 176.870 -0.026 0.000 1.115 18 L CA 0.016 54.816 54.840 -0.066 0.000 0.820 18 L CB 0.539 42.631 42.059 0.056 0.000 1.135 18 L HN 0.562 nan 8.230 nan 0.000 0.445 19 N N 3.307 121.985 118.700 -0.036 0.000 2.685 19 N HA 0.247 4.987 4.740 0.000 0.000 0.252 19 N C -1.795 173.712 175.510 -0.006 0.000 1.261 19 N CA -0.344 52.698 53.050 -0.014 0.000 0.768 19 N CB 0.260 38.735 38.487 -0.019 0.000 1.304 19 N HN 0.634 nan 8.380 nan 0.000 0.536 20 N N 2.442 121.149 118.700 0.011 0.000 2.617 20 N HA 0.557 5.297 4.740 0.000 0.000 0.263 20 N C 0.517 176.042 175.510 0.025 0.000 1.074 20 N CA 0.729 53.791 53.050 0.019 0.000 0.841 20 N CB 0.892 39.399 38.487 0.033 0.000 1.221 20 N HN 0.731 nan 8.380 nan 0.000 0.529 21 G N 2.862 111.673 108.800 0.020 0.000 2.578 21 G HA2 -0.384 3.576 3.960 0.000 0.000 0.284 21 G HA3 -0.384 3.576 3.960 0.000 0.000 0.284 21 G C 0.775 175.689 174.900 0.024 0.000 1.283 21 G CA 0.644 45.756 45.100 0.021 0.000 0.944 21 G HN 0.618 nan 8.290 nan 0.000 0.558 22 K N -0.615 119.800 120.400 0.025 0.000 2.103 22 K HA 0.190 4.510 4.320 0.000 0.000 0.204 22 K C 2.103 178.723 176.600 0.034 0.000 1.052 22 K CA 2.298 58.602 56.287 0.028 0.000 0.945 22 K CB -0.068 32.445 32.500 0.023 0.000 0.722 22 K HN 1.254 nan 8.250 nan 0.000 0.443 23 V N -3.135 116.799 119.914 0.033 0.000 3.166 23 V HA 0.311 4.431 4.120 0.000 0.000 0.332 23 V C -0.535 175.584 176.094 0.041 0.000 1.434 23 V CA -0.656 61.666 62.300 0.036 0.000 1.121 23 V CB -0.216 31.620 31.823 0.022 0.000 1.062 23 V HN 0.220 nan 8.190 nan 0.000 0.489 24 N N 1.501 120.227 118.700 0.043 0.000 2.725 24 N HA -0.180 4.560 4.740 0.000 0.000 0.251 24 N C 0.511 176.059 175.510 0.063 0.000 1.031 24 N CA 1.142 54.224 53.050 0.053 0.000 0.720 24 N CB -1.128 37.393 38.487 0.057 0.000 0.930 24 N HN 1.184 nan 8.380 nan 0.000 0.543 25 A N 0.163 123.020 122.820 0.061 0.000 2.555 25 A HA 0.230 4.550 4.320 0.000 0.000 0.233 25 A C 0.883 178.528 177.584 0.102 0.000 1.060 25 A CA 0.173 52.255 52.037 0.075 0.000 0.759 25 A CB 0.316 19.362 19.000 0.076 0.000 0.995 25 A HN 0.292 nan 8.150 nan 0.000 0.506 26 I N 3.047 123.689 120.570 0.120 0.000 2.281 26 I HA 0.182 4.352 4.170 0.000 0.000 0.293 26 I C 0.911 177.164 176.117 0.228 0.000 1.085 26 I CA 0.407 61.805 61.300 0.164 0.000 1.257 26 I CB -0.419 37.623 38.000 0.069 0.000 1.430 26 I HN 0.697 nan 8.210 nan 0.000 0.489 27 S N 7.207 123.011 115.700 0.173 0.000 2.745 27 S HA 0.604 5.074 4.470 0.000 0.000 0.292 27 S C -1.953 172.729 174.600 0.137 0.000 1.133 27 S CA -1.301 56.983 58.200 0.139 0.000 0.998 27 S CB 1.711 64.966 63.200 0.093 0.000 1.087 27 S HN 0.263 nan 8.310 nan 0.000 0.551 28 P HA -0.077 nan 4.420 nan 0.000 0.215 28 P C 0.552 177.902 177.300 0.083 0.000 1.153 28 P CA 1.301 64.450 63.100 0.081 0.000 0.853 28 P CB -0.084 31.645 31.700 0.048 0.000 0.788 29 D N -1.092 119.349 120.400 0.069 0.000 2.117 29 D HA -0.104 4.536 4.640 0.000 0.000 0.197 29 D C 2.036 178.379 176.300 0.071 0.000 0.987 29 D CA 0.877 54.911 54.000 0.057 0.000 0.829 29 D CB -0.950 39.874 40.800 0.040 0.000 0.961 29 D HN -0.059 nan 8.370 nan 0.000 0.460 30 V N 1.123 121.095 119.914 0.096 0.000 2.324 30 V HA -0.240 3.880 4.120 0.000 0.000 0.250 30 V C 2.431 178.662 176.094 0.228 0.000 1.060 30 V CA 1.245 63.621 62.300 0.126 0.000 1.042 30 V CB -0.349 31.575 31.823 0.169 0.000 0.650 30 V HN 0.216 nan 8.190 nan 0.000 0.450 31 I N -0.784 119.925 120.570 0.233 0.000 2.353 31 I HA -0.198 3.972 4.170 0.000 0.000 0.248 31 I C 2.232 178.473 176.117 0.208 0.000 1.119 31 I CA 1.479 62.936 61.300 0.262 0.000 1.417 31 I CB -0.266 37.848 38.000 0.190 0.000 1.078 31 I HN 0.224 nan 8.210 nan 0.000 0.421 32 I N 0.908 121.558 120.570 0.133 0.000 2.179 32 I HA -0.306 3.864 4.170 0.000 0.000 0.242 32 I C 2.847 179.013 176.117 0.081 0.000 1.088 32 I CA 1.411 62.767 61.300 0.093 0.000 1.357 32 I CB -0.487 37.550 38.000 0.061 0.000 1.051 32 I HN 0.187 nan 8.210 nan 0.000 0.409 33 A N 0.657 123.509 122.820 0.053 0.000 1.883 33 A HA -0.250 4.070 4.320 0.000 0.000 0.217 33 A C 2.224 179.806 177.584 -0.004 0.000 1.186 33 A CA 1.644 53.672 52.037 -0.014 0.000 0.624 33 A CB -1.150 17.797 19.000 -0.088 0.000 0.822 33 A HN 0.357 nan 8.150 nan 0.000 0.444 34 F N 0.551 120.529 119.950 0.047 0.000 2.102 34 F HA -0.213 4.314 4.527 0.000 0.000 0.298 34 F C 2.464 178.292 175.800 0.046 0.000 1.105 34 F CA 1.554 59.584 58.000 0.049 0.000 1.239 34 F CB -0.152 38.875 39.000 0.046 0.000 0.991 34 F HN 0.246 nan 8.300 nan 0.000 0.474 35 N N 0.301 119.153 118.700 0.253 0.000 2.149 35 N HA -0.176 4.564 4.740 0.000 0.000 0.188 35 N C 1.864 177.441 175.510 0.111 0.000 1.019 35 N CA 1.352 54.498 53.050 0.161 0.000 0.857 35 N CB -0.519 38.041 38.487 0.121 0.000 0.997 35 N HN 0.295 nan 8.380 nan 0.000 0.426 36 A N 0.826 123.691 122.820 0.075 0.000 1.929 36 A HA 0.160 4.480 4.320 0.000 0.000 0.216 36 A C 2.313 179.893 177.584 -0.006 0.000 1.176 36 A CA 1.457 53.507 52.037 0.021 0.000 0.628 36 A CB -0.482 18.517 19.000 -0.002 0.000 0.816 36 A HN 0.297 nan 8.150 nan 0.000 0.444 37 A N -0.691 122.151 122.820 0.036 0.000 2.014 37 A HA 0.150 4.470 4.320 0.000 0.000 0.218 37 A C 2.028 179.689 177.584 0.130 0.000 1.163 37 A CA 1.159 53.234 52.037 0.063 0.000 0.652 37 A CB -0.368 18.722 19.000 0.150 0.000 0.808 37 A HN 0.448 nan 8.150 nan 0.000 0.449 38 L N -1.086 120.229 121.223 0.153 0.000 2.307 38 L HA -0.024 4.316 4.340 0.000 0.000 0.211 38 L C 1.701 178.695 176.870 0.207 0.000 1.099 38 L CA 0.457 55.412 54.840 0.192 0.000 0.816 38 L CB -0.293 41.858 42.059 0.153 0.000 0.952 38 L HN 0.204 nan 8.230 nan 0.000 0.455 39 D N 0.006 120.478 120.400 0.119 0.000 2.133 39 D HA -0.256 4.384 4.640 0.000 0.000 0.195 39 D C 2.071 178.389 176.300 0.030 0.000 0.997 39 D CA 1.294 55.342 54.000 0.079 0.000 0.840 39 D CB 0.050 40.870 40.800 0.033 0.000 0.947 39 D HN 0.192 nan 8.370 nan 0.000 0.452 40 Q N 0.637 120.390 119.800 -0.078 0.000 2.083 40 Q HA 0.039 4.379 4.340 0.000 0.000 0.198 40 Q C 1.899 177.858 176.000 -0.069 0.000 0.969 40 Q CA 1.784 57.444 55.803 -0.237 0.000 0.838 40 Q CB -0.489 27.815 28.738 -0.723 0.000 0.900 40 Q HN 0.166 nan 8.270 nan 0.000 0.436 41 A N 0.394 123.301 122.820 0.144 0.000 1.972 41 A HA -0.205 4.115 4.320 0.000 0.000 0.219 41 A C 1.914 179.607 177.584 0.182 0.000 1.169 41 A CA 1.650 53.872 52.037 0.307 0.000 0.635 41 A CB -0.520 18.713 19.000 0.388 0.000 0.810 41 A HN 0.547 nan 8.150 nan 0.000 0.446 42 E N -0.522 119.812 120.200 0.223 0.000 2.072 42 E HA -0.186 4.164 4.350 0.000 0.000 0.191 42 E C 2.086 178.733 176.600 0.079 0.000 0.985 42 E CA 1.292 57.812 56.400 0.200 0.000 0.801 42 E CB -0.140 29.680 29.700 0.201 0.000 0.750 42 E HN 0.713 nan 8.360 nan 0.000 0.452 43 K N 0.973 121.401 120.400 0.046 0.000 2.148 43 K HA -0.146 4.174 4.320 0.000 0.000 0.204 43 K C 0.811 177.394 176.600 -0.028 0.000 1.050 43 K CA 1.397 57.691 56.287 0.011 0.000 0.942 43 K CB 0.208 32.706 32.500 -0.004 0.000 0.724 43 K HN -0.052 nan 8.250 nan 0.000 0.446 44 D N 1.112 121.487 120.400 -0.042 0.000 2.328 44 D HA 0.018 4.658 4.640 0.000 0.000 0.226 44 D C -0.297 175.869 176.300 -0.224 0.000 1.066 44 D CA 0.150 54.107 54.000 -0.072 0.000 0.861 44 D CB 0.140 40.949 40.800 0.015 0.000 0.912 44 D HN 0.213 nan 8.370 nan 0.000 0.521 45 R N -0.346 119.901 120.500 -0.421 0.000 3.502 45 R HA -0.181 4.159 4.340 0.000 0.000 0.266 45 R C 0.033 175.666 176.300 -1.112 0.000 1.077 45 R CA 0.607 56.030 56.100 -1.129 0.000 0.718 45 R CB -2.308 27.648 30.300 -0.573 0.000 1.120 45 R HN 0.165 nan 8.270 nan 0.000 0.457 46 A N 0.726 123.156 122.820 -0.650 0.000 2.303 46 A HA 0.584 4.904 4.320 0.000 0.000 0.317 46 A C 0.683 178.184 177.584 -0.139 0.000 1.149 46 A CA -0.667 51.192 52.037 -0.298 0.000 0.822 46 A CB 0.570 19.492 19.000 -0.131 0.000 1.131 46 A HN 0.305 nan 8.150 nan 0.000 0.493 47 I N 1.765 122.304 120.570 -0.053 0.000 2.668 47 I HA 0.045 4.215 4.170 0.000 0.000 0.285 47 I C -0.227 175.910 176.117 0.035 0.000 1.168 47 I CA 0.365 61.687 61.300 0.037 0.000 1.424 47 I CB 0.543 38.545 38.000 0.002 0.000 1.377 47 I HN 0.252 nan 8.210 nan 0.000 0.560 48 V N 8.269 128.240 119.914 0.095 0.000 2.472 48 V HA 0.387 4.507 4.120 0.000 0.000 0.290 48 V C 0.183 176.307 176.094 0.049 0.000 1.037 48 V CA -0.474 61.862 62.300 0.061 0.000 0.908 48 V CB 1.690 33.553 31.823 0.066 0.000 0.985 48 V HN 0.436 nan 8.190 nan 0.000 0.454 49 I N 5.121 125.706 120.570 0.024 0.000 2.382 49 I HA 0.377 4.547 4.170 0.000 0.000 0.285 49 I C -0.546 175.605 176.117 0.056 0.000 1.007 49 I CA -0.600 60.722 61.300 0.038 0.000 1.142 49 I CB 1.849 39.860 38.000 0.019 0.000 1.289 49 I HN 0.272 nan 8.210 nan 0.000 0.453 50 V N 5.479 125.445 119.914 0.086 0.000 2.439 50 V HA 0.517 4.637 4.120 0.000 0.000 0.282 50 V C 0.201 176.354 176.094 0.098 0.000 1.039 50 V CA -0.052 62.328 62.300 0.134 0.000 0.913 50 V CB 1.627 33.555 31.823 0.176 0.000 0.983 50 V HN 0.789 nan 8.190 nan 0.000 0.460 51 T N 2.709 117.317 114.554 0.090 0.000 2.787 51 T HA 0.767 5.117 4.350 0.000 0.000 0.297 51 T C 0.185 174.916 174.700 0.050 0.000 1.221 51 T CA 0.334 62.464 62.100 0.050 0.000 1.006 51 T CB 1.900 70.778 68.868 0.018 0.000 1.328 51 T HN 0.854 nan 8.240 nan 0.000 0.509 52 G N 0.395 109.206 108.800 0.019 0.000 3.247 52 G HA2 0.601 4.561 3.960 0.000 0.000 0.163 52 G HA3 0.601 4.561 3.960 0.000 0.000 0.163 52 G C -0.957 173.940 174.900 -0.004 0.000 1.206 52 G CA -0.216 44.894 45.100 0.018 0.000 0.918 52 G HN 0.604 nan 8.290 nan 0.000 0.625 53 Q N 0.053 119.849 119.800 -0.006 0.000 2.240 53 Q HA 0.441 4.781 4.340 0.000 0.000 0.260 53 Q C -2.443 173.545 176.000 -0.021 0.000 1.018 53 Q CA -1.953 53.845 55.803 -0.008 0.000 0.898 53 Q CB 1.317 30.060 28.738 0.007 0.000 1.301 53 Q HN 0.120 nan 8.270 nan 0.000 0.469 54 P HA 0.043 nan 4.420 nan 0.000 0.265 54 P C 0.474 177.772 177.300 -0.003 0.000 1.193 54 P CA 1.163 64.254 63.100 -0.016 0.000 0.765 54 P CB 0.320 32.027 31.700 0.012 0.000 0.823 55 G N 2.167 110.926 108.800 -0.068 0.000 2.212 55 G HA2 -0.275 3.685 3.960 0.000 0.000 0.266 55 G HA3 -0.275 3.685 3.960 0.000 0.000 0.266 55 G C 0.047 174.882 174.900 -0.109 0.000 0.978 55 G CA 0.309 45.380 45.100 -0.047 0.000 0.632 55 G HN 0.627 nan 8.290 nan 0.000 0.537 56 I N -0.588 119.932 120.570 -0.083 0.000 2.627 56 I HA 0.557 4.727 4.170 0.000 0.000 0.288 56 I C 0.856 176.955 176.117 -0.031 0.000 1.202 56 I CA -0.902 60.393 61.300 -0.009 0.000 1.050 56 I CB 1.208 39.267 38.000 0.099 0.000 1.264 56 I HN 0.038 nan 8.210 nan 0.000 0.429 57 L N 5.755 126.955 121.223 -0.039 0.000 1.993 57 L HA 0.417 4.757 4.340 0.000 0.000 0.206 57 L C 0.437 177.325 176.870 0.030 0.000 1.074 57 L CA 1.664 56.499 54.840 -0.007 0.000 0.746 57 L CB -0.116 41.931 42.059 -0.020 0.000 0.896 57 L HN 0.677 nan 8.230 nan 0.000 0.435 58 S N -2.593 113.122 115.700 0.027 0.000 2.578 58 S HA 0.488 4.958 4.470 0.000 0.000 0.285 58 S C 0.212 174.821 174.600 0.015 0.000 1.126 58 S CA -0.314 57.906 58.200 0.032 0.000 0.878 58 S CB 0.645 63.867 63.200 0.037 0.000 1.091 58 S HN 0.417 nan 8.310 nan 0.000 0.450 59 G N 1.421 110.230 108.800 0.016 0.000 3.042 59 G HA2 0.532 4.492 3.960 0.000 0.000 0.212 59 G HA3 0.532 4.492 3.960 0.000 0.000 0.212 59 G C 0.976 175.875 174.900 -0.002 0.000 1.166 59 G CA 0.435 45.534 45.100 -0.001 0.000 0.767 59 G HN 1.703 nan 8.290 nan 0.000 0.546 60 G N -1.006 107.789 108.800 -0.008 0.000 2.409 60 G HA2 -0.085 3.875 3.960 0.000 0.000 0.421 60 G HA3 -0.085 3.875 3.960 0.000 0.000 0.421 60 G C -0.650 174.257 174.900 0.010 0.000 1.259 60 G CA -1.032 44.048 45.100 -0.033 0.000 1.011 60 G HN 0.128 nan 8.290 nan 0.000 0.497 61 Y N 1.266 121.606 120.300 0.067 0.000 2.578 61 Y HA 0.306 4.856 4.550 0.000 0.000 0.339 61 Y C 1.333 177.255 175.900 0.037 0.000 1.231 61 Y CA 0.512 58.642 58.100 0.051 0.000 1.461 61 Y CB 0.545 39.023 38.460 0.031 0.000 1.323 61 Y HN 0.505 nan 8.280 nan 0.000 0.590 62 D N 3.597 124.139 120.400 0.236 0.000 2.389 62 D HA -0.067 4.573 4.640 0.000 0.000 0.263 62 D C 0.893 177.249 176.300 0.095 0.000 1.255 62 D CA 0.345 54.422 54.000 0.128 0.000 0.914 62 D CB 0.632 41.494 40.800 0.103 0.000 1.116 62 D HN 0.531 nan 8.370 nan 0.000 0.502 63 L N 4.364 125.630 121.223 0.072 0.000 2.093 63 L HA -0.129 4.211 4.340 0.000 0.000 0.208 63 L C 2.307 179.192 176.870 0.025 0.000 1.085 63 L CA 1.018 55.886 54.840 0.047 0.000 0.755 63 L CB -0.464 41.618 42.059 0.039 0.000 0.904 63 L HN 0.514 nan 8.230 nan 0.000 0.435 64 K N 0.371 120.787 120.400 0.026 0.000 2.020 64 K HA -0.151 4.169 4.320 0.000 0.000 0.212 64 K C 1.102 177.708 176.600 0.010 0.000 1.050 64 K CA 0.880 57.178 56.287 0.017 0.000 0.929 64 K CB -0.380 32.132 32.500 0.020 0.000 0.714 64 K HN 0.055 nan 8.250 nan 0.000 0.443 68 S N 1.848 117.539 115.700 -0.015 0.000 2.414 68 S HA 0.415 4.885 4.470 0.000 0.000 0.227 68 S C 0.914 175.505 174.600 -0.014 0.000 1.022 68 S CA 0.773 58.966 58.200 -0.012 0.000 0.958 68 S CB -0.197 62.998 63.200 -0.010 0.000 0.797 68 S HN 1.730 nan 8.310 nan 0.000 0.493 69 S N -1.555 114.132 115.700 -0.021 0.000 2.597 69 S HA 0.680 5.150 4.470 0.000 0.000 0.274 69 S C 0.489 175.071 174.600 -0.030 0.000 1.132 69 S CA -0.318 57.869 58.200 -0.022 0.000 0.835 69 S CB 0.658 63.847 63.200 -0.018 0.000 1.092 69 S HN 0.727 nan 8.310 nan 0.000 0.457 70 A N 1.125 123.928 122.820 -0.027 0.000 1.978 70 A HA -0.012 4.308 4.320 0.000 0.000 0.220 70 A C 1.635 179.195 177.584 -0.040 0.000 1.170 70 A CA 2.152 54.169 52.037 -0.033 0.000 0.636 70 A CB -1.071 17.915 19.000 -0.024 0.000 0.810 70 A HN 0.910 nan 8.150 nan 0.000 0.448 71 E N 0.041 120.221 120.200 -0.034 0.000 2.112 71 E HA 0.123 4.473 4.350 0.000 0.000 0.190 71 E C 2.129 178.703 176.600 -0.043 0.000 0.979 71 E CA 1.069 57.448 56.400 -0.035 0.000 0.814 71 E CB -0.400 29.285 29.700 -0.026 0.000 0.762 71 E HN 0.566 nan 8.360 nan 0.000 0.460 72 A N 1.176 123.970 122.820 -0.043 0.000 1.897 72 A HA 0.078 4.398 4.320 0.000 0.000 0.215 72 A C 2.356 179.892 177.584 -0.079 0.000 1.181 72 A CA 1.442 53.450 52.037 -0.048 0.000 0.620 72 A CB -0.729 18.250 19.000 -0.037 0.000 0.821 72 A HN 0.273 nan 8.150 nan 0.000 0.443 73 A N 0.025 122.791 122.820 -0.090 0.000 1.902 73 A HA -0.068 4.252 4.320 0.000 0.000 0.217 73 A C 2.101 179.590 177.584 -0.159 0.000 1.181 73 A CA 1.511 53.465 52.037 -0.138 0.000 0.623 73 A CB -0.579 18.353 19.000 -0.112 0.000 0.818 73 A HN 0.477 nan 8.150 nan 0.000 0.443 74 I N 0.139 120.645 120.570 -0.107 0.000 2.315 74 I HA -0.227 3.943 4.170 0.000 0.000 0.248 74 I C 2.490 178.554 176.117 -0.089 0.000 1.117 74 I CA 1.473 62.717 61.300 -0.093 0.000 1.404 74 I CB -0.305 37.657 38.000 -0.063 0.000 1.071 74 I HN 0.547 nan 8.210 nan 0.000 0.419 75 N N 1.209 119.862 118.700 -0.077 0.000 2.333 75 N HA -0.148 4.592 4.740 0.000 0.000 0.178 75 N C 2.054 177.523 175.510 -0.069 0.000 1.018 75 N CA 0.779 53.797 53.050 -0.054 0.000 0.882 75 N CB 0.137 38.603 38.487 -0.035 0.000 0.984 75 N HN 0.204 nan 8.380 nan 0.000 0.434 76 L N 1.422 122.573 121.223 -0.120 0.000 2.017 76 L HA -0.043 4.297 4.340 0.000 0.000 0.208 76 L C 2.219 178.934 176.870 -0.257 0.000 1.073 76 L CA 1.319 56.060 54.840 -0.164 0.000 0.745 76 L CB -0.677 41.247 42.059 -0.225 0.000 0.894 76 L HN -0.054 nan 8.230 nan 0.000 0.432 77 V N -0.099 119.598 119.914 -0.361 0.000 2.453 77 V HA -0.172 3.948 4.120 0.000 0.000 0.247 77 V C 2.765 178.829 176.094 -0.048 0.000 1.048 77 V CA 1.299 63.393 62.300 -0.344 0.000 1.049 77 V CB -1.097 30.496 31.823 -0.382 0.000 0.672 77 V HN 0.585 nan 8.190 nan 0.000 0.457 78 A N -0.720 122.075 122.820 -0.042 0.000 1.940 78 A HA -0.292 4.028 4.320 0.000 0.000 0.219 78 A C 2.177 179.785 177.584 0.040 0.000 1.176 78 A CA 1.963 54.008 52.037 0.013 0.000 0.631 78 A CB -0.404 18.595 19.000 -0.002 0.000 0.814 78 A HN 0.620 nan 8.150 nan 0.000 0.446 79 Q N -1.064 118.760 119.800 0.040 0.000 2.083 79 Q HA -0.047 4.293 4.340 0.000 0.000 0.198 79 Q C 2.246 178.311 176.000 0.109 0.000 0.969 79 Q CA 1.049 56.893 55.803 0.068 0.000 0.838 79 Q CB -0.344 28.436 28.738 0.070 0.000 0.900 79 Q HN 0.677 nan 8.270 nan 0.000 0.436 80 G N -0.008 108.901 108.800 0.183 0.000 2.402 80 G HA2 -0.202 3.758 3.960 0.000 0.000 0.216 80 G HA3 -0.202 3.758 3.960 0.000 0.000 0.216 80 G C 1.482 176.476 174.900 0.156 0.000 1.162 80 G CA 0.799 46.052 45.100 0.256 0.000 0.777 80 G HN 0.217 nan 8.290 nan 0.000 0.539 81 S N 0.433 116.227 115.700 0.157 0.000 2.368 81 S HA -0.108 4.362 4.470 0.000 0.000 0.225 81 S C 2.524 177.149 174.600 0.040 0.000 1.030 81 S CA 1.635 59.884 58.200 0.082 0.000 0.999 81 S CB -0.449 62.807 63.200 0.092 0.000 0.844 81 S HN 0.415 nan 8.310 nan 0.000 0.459 82 T N 2.677 117.260 114.554 0.048 0.000 2.720 82 T HA -0.062 4.288 4.350 0.000 0.000 0.268 82 T C 1.769 176.487 174.700 0.031 0.000 1.037 82 T CA 1.170 63.291 62.100 0.036 0.000 1.144 82 T CB -0.415 68.477 68.868 0.040 0.000 0.864 82 T HN 0.236 nan 8.240 nan 0.000 0.444 83 L N 1.351 122.593 121.223 0.032 0.000 2.056 83 L HA 0.126 4.466 4.340 0.000 0.000 0.207 83 L C 2.565 179.419 176.870 -0.028 0.000 1.078 83 L CA 1.843 56.685 54.840 0.003 0.000 0.749 83 L CB -0.978 41.070 42.059 -0.019 0.000 0.901 83 L HN 0.194 nan 8.230 nan 0.000 0.433 84 A N -0.293 122.514 122.820 -0.022 0.000 1.877 84 A HA -0.240 4.080 4.320 0.000 0.000 0.216 84 A C 2.554 180.132 177.584 -0.010 0.000 1.186 84 A CA 1.765 53.786 52.037 -0.026 0.000 0.620 84 A CB -0.733 18.252 19.000 -0.024 0.000 0.822 84 A HN 0.485 nan 8.150 nan 0.000 0.443 85 R N -0.034 120.465 120.500 -0.002 0.000 2.120 85 R HA -0.100 4.240 4.340 0.000 0.000 0.234 85 R C 1.550 177.862 176.300 0.021 0.000 1.123 85 R CA 0.991 57.094 56.100 0.004 0.000 0.975 85 R CB -0.270 30.032 30.300 0.005 0.000 0.866 85 R HN 0.631 nan 8.270 nan 0.000 0.446 89 S N -2.148 113.585 115.700 0.055 0.000 2.593 89 S HA 0.202 4.672 4.470 0.000 0.000 0.236 89 S C 0.284 174.923 174.600 0.063 0.000 0.991 89 S CA -0.263 57.955 58.200 0.030 0.000 0.963 89 S CB -0.384 62.822 63.200 0.011 0.000 0.865 89 S HN 0.344 nan 8.310 nan 0.000 0.488 90 H N 4.085 123.168 119.070 0.022 0.000 2.928 90 H HA 0.234 4.790 4.556 0.000 0.000 0.338 90 H C -1.604 173.736 175.328 0.020 0.000 1.047 90 H CA -0.968 55.116 56.048 0.060 0.000 1.435 90 H CB 0.982 30.815 29.762 0.117 0.000 1.428 90 H HN 0.025 nan 8.280 nan 0.000 0.590 91 P HA -0.046 nan 4.420 nan 0.000 0.233 91 P C -0.762 176.072 177.300 -0.778 0.000 1.167 91 P CA 0.916 63.674 63.100 -0.570 0.000 0.770 91 P CB 0.272 31.592 31.700 -0.633 0.000 0.837 92 F N -0.573 119.365 119.950 -0.020 0.000 2.611 92 F HA 0.521 5.048 4.527 0.000 0.000 0.324 92 F C -2.333 173.652 175.800 0.308 0.000 1.061 92 F CA -3.204 54.883 58.000 0.145 0.000 0.954 92 F CB 0.364 39.412 39.000 0.081 0.000 1.301 92 F HN -0.449 nan 8.300 nan 0.000 0.482 93 P HA 0.174 nan 4.420 nan 0.000 0.268 93 P C -0.748 176.711 177.300 0.265 0.000 1.204 93 P CA 0.349 63.603 63.100 0.256 0.000 0.768 93 P CB 0.416 32.119 31.700 0.005 0.000 0.842 94 I N 4.452 125.163 120.570 0.235 0.000 2.339 94 I HA 0.344 4.514 4.170 0.000 0.000 0.290 94 I C 0.265 176.467 176.117 0.141 0.000 0.994 94 I CA -0.593 60.798 61.300 0.152 0.000 1.191 94 I CB 0.904 38.959 38.000 0.092 0.000 1.343 94 I HN 0.118 nan 8.210 nan 0.000 0.458 95 I N 6.699 127.342 120.570 0.123 0.000 2.359 95 I HA 0.343 4.513 4.170 0.000 0.000 0.294 95 I C -0.355 175.826 176.117 0.107 0.000 0.987 95 I CA -0.817 60.568 61.300 0.142 0.000 1.225 95 I CB 1.805 39.874 38.000 0.115 0.000 1.366 95 I HN 0.194 nan 8.210 nan 0.000 0.466 96 V N 5.634 125.612 119.914 0.107 0.000 2.384 96 V HA 0.548 4.668 4.120 0.000 0.000 0.287 96 V C 0.245 176.383 176.094 0.073 0.000 1.020 96 V CA -0.546 61.798 62.300 0.074 0.000 0.850 96 V CB 1.506 33.360 31.823 0.051 0.000 0.987 96 V HN 0.836 nan 8.190 nan 0.000 0.436 97 A N 4.163 127.016 122.820 0.054 0.000 2.316 97 A HA 0.494 4.814 4.320 0.000 0.000 0.324 97 A C -0.117 177.467 177.584 -0.001 0.000 1.375 97 A CA -0.328 51.730 52.037 0.035 0.000 0.882 97 A CB 0.438 19.456 19.000 0.030 0.000 1.152 97 A HN 0.973 nan 8.150 nan 0.000 0.512 98 C N 5.799 125.085 119.300 -0.024 0.000 2.281 98 C HA 0.642 5.102 4.460 0.000 0.000 0.336 98 C C -1.599 173.299 174.990 -0.153 0.000 1.217 98 C CA -1.778 57.197 59.018 -0.071 0.000 1.730 98 C CB 0.333 28.033 27.740 -0.067 0.000 2.338 98 C HN 0.670 nan 8.230 nan 0.000 0.521 99 P HA 0.269 nan 4.420 nan 0.000 0.253 99 P C 0.769 177.711 177.300 -0.595 0.000 1.260 99 P CA 1.040 63.981 63.100 -0.265 0.000 0.800 99 P CB 0.232 31.840 31.700 -0.154 0.000 1.162 100 G N -1.130 107.202 108.800 -0.780 0.000 2.680 100 G HA2 0.016 3.976 3.960 0.000 0.000 0.092 100 G HA3 0.016 3.976 3.960 0.000 0.000 0.092 100 G C -1.248 173.158 174.900 -0.822 0.000 1.097 100 G CA -0.501 43.586 45.100 -1.688 0.000 1.368 100 G HN 0.167 nan 8.290 nan 0.000 0.619 101 H N 0.869 119.796 119.070 -0.239 0.000 2.629 101 H HA 0.615 5.171 4.556 0.000 0.000 0.357 101 H C 0.307 175.585 175.328 -0.083 0.000 1.121 101 H CA 0.789 56.823 56.048 -0.024 0.000 1.406 101 H CB 1.557 31.353 29.762 0.058 0.000 1.456 101 H HN 0.719 nan 8.280 nan 0.000 0.579 102 A N 2.941 125.787 122.820 0.044 0.000 2.476 102 A HA 0.510 4.830 4.320 0.000 0.000 0.280 102 A C -1.363 176.163 177.584 -0.097 0.000 1.081 102 A CA -0.513 51.502 52.037 -0.038 0.000 0.753 102 A CB 0.603 19.558 19.000 -0.075 0.000 1.248 102 A HN 0.443 nan 8.150 nan 0.000 0.424 103 V N 1.936 121.804 119.914 -0.077 0.000 2.656 103 V HA 0.803 4.923 4.120 0.000 0.000 0.307 103 V C 0.948 176.984 176.094 -0.097 0.000 1.051 103 V CA 0.561 62.800 62.300 -0.102 0.000 0.893 103 V CB 0.836 32.620 31.823 -0.065 0.000 0.999 103 V HN 2.617 nan 8.190 nan 0.000 0.426 104 A N 3.979 126.724 122.820 -0.125 0.000 5.479 104 A HA -0.334 3.986 4.320 0.000 0.000 0.301 104 A C 1.622 179.177 177.584 -0.049 0.000 1.961 104 A CA 1.735 53.739 52.037 -0.055 0.000 0.716 104 A CB -1.678 17.351 19.000 0.047 0.000 1.266 104 A HN 1.116 nan 8.150 nan 0.000 0.372 105 K N 0.066 120.497 120.400 0.050 0.000 2.113 105 K HA -0.064 4.256 4.320 0.000 0.000 0.208 105 K C 2.009 178.591 176.600 -0.031 0.000 1.047 105 K CA 2.956 59.243 56.287 0.001 0.000 0.928 105 K CB -1.132 30.952 32.500 -0.694 0.000 0.716 105 K HN 1.136 nan 8.250 nan 0.000 0.446 106 G N -0.404 108.355 108.800 -0.068 0.000 2.442 106 G HA2 -0.243 3.717 3.960 0.000 0.000 0.219 106 G HA3 -0.243 3.717 3.960 0.000 0.000 0.219 106 G C 1.560 176.432 174.900 -0.046 0.000 1.141 106 G CA 0.952 46.026 45.100 -0.043 0.000 0.763 106 G HN 0.445 nan 8.290 nan 0.000 0.554 107 A N 0.039 122.790 122.820 -0.115 0.000 2.016 107 A HA 0.307 4.627 4.320 0.000 0.000 0.217 107 A C 1.995 179.561 177.584 -0.030 0.000 1.162 107 A CA 0.686 52.647 52.037 -0.128 0.000 0.662 107 A CB -0.373 18.425 19.000 -0.336 0.000 0.812 107 A HN 0.240 nan 8.150 nan 0.000 0.450 108 F N 0.443 120.443 119.950 0.084 0.000 2.269 108 F HA -0.106 4.421 4.527 0.000 0.000 0.301 108 F C 1.953 177.759 175.800 0.010 0.000 1.082 108 F CA 0.816 58.853 58.000 0.062 0.000 1.360 108 F CB -0.555 38.467 39.000 0.037 0.000 1.041 108 F HN 0.131 nan 8.300 nan 0.000 0.512 109 L N -0.760 120.538 121.223 0.126 0.000 2.093 109 L HA -0.212 4.128 4.340 0.000 0.000 0.208 109 L C 2.229 179.128 176.870 0.048 0.000 1.085 109 L CA 1.045 55.902 54.840 0.029 0.000 0.755 109 L CB -0.789 41.247 42.059 -0.038 0.000 0.904 109 L HN 0.156 nan 8.230 nan 0.000 0.435 110 L N -0.491 120.779 121.223 0.078 0.000 2.201 110 L HA -0.171 4.169 4.340 0.000 0.000 0.212 110 L C 2.077 178.985 176.870 0.063 0.000 1.105 110 L CA 0.811 55.698 54.840 0.078 0.000 0.775 110 L CB -0.350 41.782 42.059 0.122 0.000 0.913 110 L HN 0.279 nan 8.230 nan 0.000 0.440 111 L N -1.384 119.898 121.223 0.099 0.000 2.591 111 L HA 0.052 4.392 4.340 0.000 0.000 0.228 111 L C 1.245 178.151 176.870 0.059 0.000 1.133 111 L CA 0.206 55.086 54.840 0.067 0.000 0.880 111 L CB -0.102 42.047 42.059 0.149 0.000 1.033 111 L HN 0.113 nan 8.230 nan 0.000 0.450 112 S N -0.427 115.304 115.700 0.052 0.000 2.650 112 S HA 0.455 4.925 4.470 0.000 0.000 0.240 112 S C 0.469 175.082 174.600 0.022 0.000 1.007 112 S CA -0.139 58.079 58.200 0.029 0.000 0.984 112 S CB 0.803 64.011 63.200 0.013 0.000 0.910 112 S HN 0.346 nan 8.310 nan 0.000 0.509 113 A N 0.746 123.583 122.820 0.028 0.000 2.437 113 A HA 0.678 4.998 4.320 0.000 0.000 0.288 113 A C -0.210 177.412 177.584 0.063 0.000 1.201 113 A CA -0.492 51.575 52.037 0.049 0.000 0.795 113 A CB 0.720 19.749 19.000 0.049 0.000 1.359 113 A HN 0.095 nan 8.150 nan 0.000 0.435 114 D N -1.660 118.808 120.400 0.114 0.000 2.301 114 D HA 0.152 4.792 4.640 0.000 0.000 0.206 114 D C -0.944 175.459 176.300 0.171 0.000 0.979 114 D CA 1.567 55.656 54.000 0.149 0.000 0.874 114 D CB 0.488 41.423 40.800 0.225 0.000 0.968 114 D HN 0.400 nan 8.370 nan 0.000 0.510 115 Y N -0.062 120.267 120.300 0.048 0.000 2.519 115 Y HA 0.382 4.932 4.550 0.000 0.000 0.336 115 Y C -1.304 174.614 175.900 0.028 0.000 1.089 115 Y CA -0.962 57.158 58.100 0.034 0.000 1.025 115 Y CB 1.387 39.868 38.460 0.034 0.000 1.318 115 Y HN -0.407 nan 8.280 nan 0.000 0.452 116 R N 5.337 125.681 120.500 -0.261 0.000 2.575 116 R HA 0.702 5.042 4.340 0.000 0.000 0.293 116 R C -1.737 174.549 176.300 -0.024 0.000 0.983 116 R CA -0.445 55.621 56.100 -0.056 0.000 0.887 116 R CB 1.801 32.055 30.300 -0.077 0.000 1.184 116 R HN 0.591 nan 8.270 nan 0.000 0.445 117 I N 1.521 122.142 120.570 0.086 0.000 2.498 117 I HA 0.651 4.821 4.170 0.000 0.000 0.290 117 I C 0.335 176.474 176.117 0.036 0.000 1.032 117 I CA -0.840 60.518 61.300 0.095 0.000 1.073 117 I CB 2.421 40.512 38.000 0.152 0.000 1.251 117 I HN 0.699 nan 8.210 nan 0.000 0.426 118 G N 4.181 112.993 108.800 0.020 0.000 2.735 118 G HA2 0.765 4.725 3.960 0.000 0.000 0.301 118 G HA3 0.765 4.725 3.960 0.000 0.000 0.301 118 G C -0.917 173.975 174.900 -0.014 0.000 1.279 118 G CA -0.628 44.461 45.100 -0.018 0.000 1.019 118 G HN 0.507 nan 8.290 nan 0.000 0.497 119 V N -2.256 117.627 119.914 -0.052 0.000 2.555 119 V HA 0.842 4.962 4.120 0.000 0.000 0.302 119 V C 0.501 176.663 176.094 0.114 0.000 1.038 119 V CA -0.894 61.407 62.300 0.000 0.000 0.887 119 V CB 0.939 32.729 31.823 -0.055 0.000 0.991 119 V HN 1.381 nan 8.190 nan 0.000 0.434 120 A N 2.951 125.850 122.820 0.132 0.000 2.498 120 A HA 0.803 5.123 4.320 0.000 0.000 0.239 120 A C 0.961 178.681 177.584 0.225 0.000 1.068 120 A CA 0.826 52.955 52.037 0.153 0.000 0.766 120 A CB -0.259 18.792 19.000 0.085 0.000 1.003 120 A HN 2.747 nan 8.150 nan 0.000 0.497 121 G N 1.022 109.893 108.800 0.118 0.000 2.340 121 G HA2 0.309 4.269 3.960 0.000 0.000 0.282 121 G HA3 0.309 4.269 3.960 0.000 0.000 0.282 121 G C -3.138 171.510 174.900 -0.420 0.000 1.312 121 G CA -0.092 44.911 45.100 -0.161 0.000 0.942 121 G HN 0.661 nan 8.290 nan 0.000 0.495 122 P HA 0.429 nan 4.420 nan 0.000 0.218 122 P C -0.920 176.045 177.300 -0.558 0.000 1.793 122 P CA 0.013 62.801 63.100 -0.520 0.000 0.941 122 P CB -0.748 30.710 31.700 -0.404 0.000 1.919 123 F N -0.394 119.500 119.950 -0.094 0.000 2.470 123 F HA 0.441 4.968 4.527 0.000 0.000 0.329 123 F C 1.023 176.854 175.800 0.052 0.000 1.072 123 F CA -0.798 57.077 58.000 -0.209 0.000 0.989 123 F CB 1.331 40.126 39.000 -0.340 0.000 1.193 123 F HN -0.187 nan 8.300 nan 0.000 0.481 124 S N 2.359 118.373 115.700 0.523 0.000 2.454 124 S HA 0.728 5.198 4.470 0.000 0.000 0.306 124 S C -0.667 174.025 174.600 0.153 0.000 1.100 124 S CA -0.540 57.816 58.200 0.260 0.000 1.087 124 S CB 0.937 64.237 63.200 0.166 0.000 1.019 124 S HN 0.371 nan 8.310 nan 0.000 0.480 125 I N 2.439 123.026 120.570 0.029 0.000 2.466 125 I HA 0.756 4.926 4.170 0.000 0.000 0.289 125 I C 0.482 176.418 176.117 -0.302 0.000 1.026 125 I CA -0.138 61.064 61.300 -0.163 0.000 1.078 125 I CB 1.895 39.765 38.000 -0.216 0.000 1.249 125 I HN 0.845 nan 8.210 nan 0.000 0.429 126 G N 5.607 114.149 108.800 -0.430 0.000 2.317 126 G HA2 0.382 4.342 3.960 0.000 0.000 0.293 126 G HA3 0.382 4.342 3.960 0.000 0.000 0.293 126 G C -1.912 172.833 174.900 -0.260 0.000 1.287 126 G CA -0.854 44.012 45.100 -0.390 0.000 0.850 126 G HN 0.354 nan 8.290 nan 0.000 0.515 127 L N 1.978 123.138 121.223 -0.106 0.000 2.337 127 L HA 0.325 4.665 4.340 0.000 0.000 0.269 127 L C 0.478 177.339 176.870 -0.016 0.000 1.018 127 L CA -0.949 53.844 54.840 -0.079 0.000 0.876 127 L CB 1.490 43.529 42.059 -0.034 0.000 1.236 127 L HN 0.679 nan 8.230 nan 0.000 0.436 128 N N 1.545 120.234 118.700 -0.018 0.000 2.268 128 N HA -0.089 4.651 4.740 0.000 0.000 0.204 128 N C 0.947 176.468 175.510 0.019 0.000 1.124 128 N CA -0.149 52.895 53.050 -0.010 0.000 0.838 128 N CB 0.206 38.676 38.487 -0.028 0.000 0.994 128 N HN 0.489 nan 8.380 nan 0.000 0.489 129 E N 0.502 120.735 120.200 0.055 0.000 2.153 129 E HA -0.091 4.259 4.350 0.000 0.000 0.194 129 E C 1.506 178.137 176.600 0.051 0.000 0.988 129 E CA 0.699 57.145 56.400 0.076 0.000 0.811 129 E CB -0.645 29.140 29.700 0.142 0.000 0.746 129 E HN 0.215 nan 8.360 nan 0.000 0.466 130 V N 1.497 121.434 119.914 0.039 0.000 2.667 130 V HA -0.227 3.893 4.120 0.000 0.000 0.252 130 V C 2.651 178.749 176.094 0.007 0.000 1.065 130 V CA 1.904 64.216 62.300 0.021 0.000 1.083 130 V CB -0.458 31.371 31.823 0.010 0.000 0.692 130 V HN 0.289 nan 8.190 nan 0.000 0.468 131 Q N 0.774 120.575 119.800 0.002 0.000 2.083 131 Q HA -0.109 4.231 4.340 0.000 0.000 0.198 131 Q C 1.967 177.965 176.000 -0.003 0.000 0.969 131 Q CA 2.071 57.869 55.803 -0.008 0.000 0.838 131 Q CB -0.164 28.563 28.738 -0.019 0.000 0.900 131 Q HN 0.798 nan 8.270 nan 0.000 0.436 132 I N -2.693 117.880 120.570 0.005 0.000 3.749 132 I HA 0.433 4.603 4.170 0.000 0.000 0.314 132 I C 0.568 176.691 176.117 0.010 0.000 1.267 132 I CA 0.363 61.667 61.300 0.006 0.000 1.169 132 I CB -0.319 37.686 38.000 0.009 0.000 1.009 132 I HN 0.252 nan 8.210 nan 0.000 0.444 138 H N 1.636 120.714 119.070 0.013 0.000 2.319 138 H HA -0.108 4.448 4.556 0.000 0.000 0.297 138 H C 2.070 177.281 175.328 -0.194 0.000 1.097 138 H CA 2.607 58.622 56.048 -0.055 0.000 1.285 138 H CB -0.295 29.467 29.762 0.001 0.000 1.368 138 H HN 0.697 nan 8.280 nan 0.000 0.495 139 A N 0.796 123.522 122.820 -0.157 0.000 1.892 139 A HA -0.176 4.144 4.320 0.000 0.000 0.218 139 A C 2.879 180.129 177.584 -0.555 0.000 1.188 139 A CA 2.045 53.913 52.037 -0.282 0.000 0.631 139 A CB -1.234 17.665 19.000 -0.169 0.000 0.822 139 A HN 0.501 nan 8.150 nan 0.000 0.447 140 G N -0.425 107.686 108.800 -1.147 0.000 2.402 140 G HA2 -0.115 3.845 3.960 0.000 0.000 0.216 140 G HA3 -0.115 3.845 3.960 0.000 0.000 0.216 140 G C 1.536 176.325 174.900 -0.184 0.000 1.162 140 G CA 0.964 45.372 45.100 -1.154 0.000 0.777 140 G HN 0.472 nan 8.290 nan 0.000 0.539 141 I N 0.639 121.157 120.570 -0.086 0.000 2.163 141 I HA -0.152 4.018 4.170 0.000 0.000 0.243 141 I C 2.708 178.958 176.117 0.223 0.000 1.085 141 I CA 1.124 62.530 61.300 0.176 0.000 1.347 141 I CB -0.044 38.044 38.000 0.145 0.000 1.044 141 I HN 0.088 nan 8.210 nan 0.000 0.408 142 E N 0.522 120.759 120.200 0.061 0.000 2.152 142 E HA -0.103 4.247 4.350 0.000 0.000 0.192 142 E C 2.328 178.931 176.600 0.004 0.000 0.983 142 E CA 0.948 57.362 56.400 0.024 0.000 0.818 142 E CB -0.272 29.424 29.700 -0.006 0.000 0.758 142 E HN 0.495 nan 8.360 nan 0.000 0.467 143 L N 0.356 121.578 121.223 -0.003 0.000 2.083 143 L HA -0.131 4.209 4.340 0.000 0.000 0.209 143 L C 2.428 179.386 176.870 0.146 0.000 1.083 143 L CA 1.215 56.088 54.840 0.056 0.000 0.752 143 L CB -0.450 41.647 42.059 0.063 0.000 0.899 143 L HN 0.055 nan 8.230 nan 0.000 0.433 144 A N -0.288 122.709 122.820 0.296 0.000 1.929 144 A HA -0.174 4.146 4.320 0.000 0.000 0.216 144 A C 2.436 180.096 177.584 0.127 0.000 1.176 144 A CA 1.103 53.325 52.037 0.309 0.000 0.628 144 A CB -0.461 18.850 19.000 0.518 0.000 0.816 144 A HN 0.282 nan 8.150 nan 0.000 0.444 145 R N -0.438 120.035 120.500 -0.045 0.000 2.096 145 R HA -0.193 4.147 4.340 0.000 0.000 0.235 145 R C 1.561 177.614 176.300 -0.412 0.000 1.127 145 R CA 1.911 57.588 56.100 -0.706 0.000 0.968 145 R CB -0.267 29.696 30.300 -0.561 0.000 0.861 145 R HN 0.542 nan 8.270 nan 0.000 0.440 146 D N -0.857 119.422 120.400 -0.202 0.000 2.249 146 D HA -0.084 4.556 4.640 0.000 0.000 0.205 146 D C 1.830 178.042 176.300 -0.146 0.000 0.962 146 D CA 0.715 54.621 54.000 -0.157 0.000 0.860 146 D CB 0.291 41.033 40.800 -0.097 0.000 0.955 146 D HN 0.005 nan 8.370 nan 0.000 0.505 147 R N -0.726 119.687 120.500 -0.146 0.000 2.287 147 R HA 0.351 4.691 4.340 0.000 0.000 0.197 147 R C 0.029 176.204 176.300 -0.208 0.000 0.900 147 R CA 0.100 56.104 56.100 -0.159 0.000 1.052 147 R CB 0.164 30.372 30.300 -0.153 0.000 1.117 147 R HN 0.071 nan 8.270 nan 0.000 0.568 148 L N 2.502 123.594 121.223 -0.218 0.000 2.371 148 L HA 0.337 4.677 4.340 0.000 0.000 0.272 148 L C 0.419 177.205 176.870 -0.140 0.000 1.124 148 L CA -0.641 54.059 54.840 -0.234 0.000 0.816 148 L CB 0.955 42.918 42.059 -0.160 0.000 1.129 148 L HN 0.196 nan 8.230 nan 0.000 0.448 149 R N 2.497 122.922 120.500 -0.124 0.000 2.538 149 R HA -0.037 4.303 4.340 0.000 0.000 0.282 149 R C 0.820 177.124 176.300 0.006 0.000 1.009 149 R CA 0.041 56.103 56.100 -0.064 0.000 1.063 149 R CB 0.523 30.790 30.300 -0.056 0.000 0.945 149 R HN 0.583 nan 8.270 nan 0.000 0.414 150 K N 1.578 121.976 120.400 -0.002 0.000 2.127 150 K HA -0.217 4.103 4.320 0.000 0.000 0.208 150 K C 1.741 178.424 176.600 0.138 0.000 1.047 150 K CA 2.377 58.691 56.287 0.045 0.000 0.927 150 K CB -0.037 32.468 32.500 0.008 0.000 0.716 150 K HN 0.795 nan 8.250 nan 0.000 0.450 151 S N -0.574 115.185 115.700 0.099 0.000 2.524 151 S HA 0.177 4.647 4.470 0.000 0.000 0.216 151 S C 1.949 176.629 174.600 0.134 0.000 0.987 151 S CA 0.249 58.514 58.200 0.109 0.000 0.909 151 S CB 0.524 63.769 63.200 0.075 0.000 0.781 151 S HN 0.257 nan 8.310 nan 0.000 0.521 152 A N 1.080 123.981 122.820 0.135 0.000 2.021 152 A HA 0.255 4.575 4.320 0.000 0.000 0.216 152 A C 1.712 179.420 177.584 0.206 0.000 1.163 152 A CA 0.573 52.714 52.037 0.173 0.000 0.676 152 A CB -0.856 18.176 19.000 0.054 0.000 0.818 152 A HN 0.557 nan 8.150 nan 0.000 0.453 153 F N 3.001 122.965 119.950 0.024 0.000 2.075 153 F HA -0.283 4.244 4.527 0.000 0.000 0.297 153 F C 2.037 177.880 175.800 0.073 0.000 1.113 153 F CA 2.270 60.284 58.000 0.024 0.000 1.218 153 F CB -0.664 38.330 39.000 -0.010 0.000 0.984 153 F HN 0.484 nan 8.300 nan 0.000 0.472 154 N N -0.283 118.334 118.700 -0.138 0.000 2.223 154 N HA -0.187 4.553 4.740 0.000 0.000 0.185 154 N C 1.757 177.203 175.510 -0.107 0.000 1.016 154 N CA 1.451 54.364 53.050 -0.229 0.000 0.863 154 N CB -0.482 37.985 38.487 -0.033 0.000 0.983 154 N HN 0.301 nan 8.380 nan 0.000 0.429 155 R N -0.124 120.389 120.500 0.021 0.000 2.090 155 R HA 0.048 4.388 4.340 0.000 0.000 0.228 155 R C 2.361 178.718 176.300 0.094 0.000 1.110 155 R CA 1.169 57.309 56.100 0.065 0.000 0.973 155 R CB -0.302 30.077 30.300 0.131 0.000 0.869 155 R HN 0.292 nan 8.270 nan 0.000 0.440 156 S N -0.125 115.689 115.700 0.190 0.000 2.357 156 S HA -0.067 4.403 4.470 0.000 0.000 0.221 156 S C 1.882 176.533 174.600 0.085 0.000 1.031 156 S CA 1.153 59.523 58.200 0.283 0.000 0.982 156 S CB 0.016 63.490 63.200 0.457 0.000 0.853 156 S HN 0.099 nan 8.310 nan 0.000 0.458 157 V N 1.076 120.944 119.914 -0.077 0.000 2.426 157 V HA 0.137 4.257 4.120 0.000 0.000 0.242 157 V C 2.170 178.205 176.094 -0.099 0.000 1.036 157 V CA 1.357 63.589 62.300 -0.114 0.000 1.044 157 V CB -0.386 31.230 31.823 -0.345 0.000 0.688 157 V HN 0.451 nan 8.190 nan 0.000 0.462 158 I N 0.483 120.965 120.570 -0.147 0.000 2.703 158 I HA -0.028 4.142 4.170 0.000 0.000 0.259 158 I C 1.595 177.683 176.117 -0.049 0.000 1.151 158 I CA 0.860 62.104 61.300 -0.093 0.000 1.470 158 I CB -0.093 37.843 38.000 -0.107 0.000 1.112 158 I HN 0.314 nan 8.210 nan 0.000 0.437 159 N N 0.905 119.579 118.700 -0.043 0.000 2.236 159 N HA 0.226 4.966 4.740 0.000 0.000 0.196 159 N C 0.816 176.304 175.510 -0.036 0.000 1.114 159 N CA 0.687 53.717 53.050 -0.034 0.000 0.859 159 N CB 0.645 39.112 38.487 -0.033 0.000 0.982 159 N HN 0.162 nan 8.380 nan 0.000 0.493 160 A N 0.904 123.711 122.820 -0.023 0.000 2.783 160 A HA -0.285 4.035 4.320 0.000 0.000 0.292 160 A C 0.536 178.078 177.584 -0.070 0.000 1.495 160 A CA 1.111 53.133 52.037 -0.024 0.000 0.787 160 A CB -2.280 16.704 19.000 -0.025 0.000 1.017 160 A HN 0.543 nan 8.150 nan 0.000 0.516 164 D N 1.701 122.207 120.400 0.177 0.000 2.411 164 D HA 0.397 5.037 4.640 0.000 0.000 0.251 164 D C -2.251 174.143 176.300 0.158 0.000 1.201 164 D CA -2.083 51.998 54.000 0.134 0.000 0.996 164 D CB 0.499 41.347 40.800 0.080 0.000 1.101 164 D HN 0.123 nan 8.370 nan 0.000 0.504 165 P HA -0.167 nan 4.420 nan 0.000 0.215 165 P C 1.129 178.487 177.300 0.097 0.000 1.157 165 P CA 1.595 64.763 63.100 0.114 0.000 0.874 165 P CB 0.155 31.930 31.700 0.124 0.000 0.790 166 E N -1.005 119.251 120.200 0.093 0.000 2.077 166 E HA -0.114 4.236 4.350 0.000 0.000 0.193 166 E C 2.279 178.937 176.600 0.097 0.000 0.989 166 E CA 1.247 57.694 56.400 0.079 0.000 0.800 166 E CB -0.846 28.895 29.700 0.068 0.000 0.746 166 E HN 0.230 nan 8.360 nan 0.000 0.452 167 G N 1.354 110.246 108.800 0.152 0.000 2.422 167 G HA2 -0.145 3.815 3.960 0.000 0.000 0.218 167 G HA3 -0.145 3.815 3.960 0.000 0.000 0.218 167 G C 0.798 175.797 174.900 0.164 0.000 1.146 167 G CA 0.763 46.010 45.100 0.245 0.000 0.769 167 G HN 0.359 nan 8.290 nan 0.000 0.547 171 A N -0.465 122.258 122.820 -0.161 0.000 2.123 171 A HA 0.450 4.770 4.320 0.000 0.000 0.214 171 A C 2.026 179.418 177.584 -0.320 0.000 1.152 171 A CA 1.738 53.605 52.037 -0.284 0.000 0.728 171 A CB -0.480 18.110 19.000 -0.683 0.000 0.814 171 A HN 2.350 nan 8.150 nan 0.000 0.464 172 G N -2.629 106.009 108.800 -0.270 0.000 2.192 172 G HA2 -0.216 3.744 3.960 0.000 0.000 0.193 172 G HA3 -0.216 3.744 3.960 0.000 0.000 0.193 172 G C 0.552 175.240 174.900 -0.354 0.000 0.999 172 G CA 0.258 45.180 45.100 -0.296 0.000 0.659 172 G HN 0.313 nan 8.290 nan 0.000 0.503 173 F N 0.533 120.366 119.950 -0.195 0.000 2.293 173 F HA 0.399 4.926 4.527 0.000 0.000 0.300 173 F C 1.550 177.271 175.800 -0.131 0.000 1.086 173 F CA 1.104 59.010 58.000 -0.156 0.000 1.375 173 F CB 0.091 38.989 39.000 -0.169 0.000 1.045 173 F HN 0.118 nan 8.300 nan 0.000 0.516 174 L N -0.394 120.840 121.223 0.019 0.000 2.371 174 L HA 0.304 4.644 4.340 0.000 0.000 0.262 174 L C 0.080 176.877 176.870 -0.122 0.000 1.006 174 L CA -0.682 54.135 54.840 -0.038 0.000 0.818 174 L CB 2.121 44.183 42.059 0.005 0.000 1.354 174 L HN -0.173 nan 8.230 nan 0.000 0.415 175 D N 0.483 120.749 120.400 -0.222 0.000 2.392 175 D HA 0.091 4.731 4.640 0.000 0.000 0.206 175 D C 0.169 176.398 176.300 -0.117 0.000 1.046 175 D CA 0.680 54.508 54.000 -0.287 0.000 0.865 175 D CB 1.335 41.691 40.800 -0.739 0.000 0.969 175 D HN 0.301 nan 8.370 nan 0.000 0.509 176 K N 0.657 121.035 120.400 -0.037 0.000 2.557 176 K HA 0.360 4.680 4.320 0.000 0.000 0.261 176 K C -1.958 174.675 176.600 0.055 0.000 0.932 176 K CA -0.470 55.854 56.287 0.062 0.000 0.829 176 K CB 2.740 35.352 32.500 0.187 0.000 1.358 176 K HN -0.308 nan 8.250 nan 0.000 0.430 177 V N 4.557 124.502 119.914 0.053 0.000 2.409 177 V HA 0.461 4.582 4.120 0.000 0.000 0.291 177 V C 0.013 176.137 176.094 0.051 0.000 1.020 177 V CA -0.647 61.682 62.300 0.049 0.000 0.848 177 V CB 1.221 33.074 31.823 0.049 0.000 0.990 177 V HN 0.603 nan 8.190 nan 0.000 0.430 178 V N 2.219 122.161 119.914 0.047 0.000 3.182 178 V HA 0.877 4.997 4.120 0.000 0.000 0.311 178 V C 0.207 176.326 176.094 0.042 0.000 1.221 178 V CA -0.541 61.784 62.300 0.042 0.000 1.060 178 V CB 2.027 33.873 31.823 0.038 0.000 1.164 178 V HN 0.848 nan 8.190 nan 0.000 0.466 179 S N -0.625 115.098 115.700 0.038 0.000 2.652 179 S HA 0.368 4.838 4.470 0.000 0.000 0.270 179 S C 0.966 175.590 174.600 0.041 0.000 1.243 179 S CA 0.126 58.353 58.200 0.045 0.000 0.999 179 S CB 1.245 64.467 63.200 0.036 0.000 0.973 179 S HN 1.083 nan 8.310 nan 0.000 0.544 180 V N 1.816 121.765 119.914 0.058 0.000 2.439 180 V HA -0.200 3.920 4.120 0.000 0.000 0.253 180 V C 2.395 178.501 176.094 0.021 0.000 1.074 180 V CA 2.483 64.809 62.300 0.044 0.000 1.076 180 V CB -1.315 30.557 31.823 0.082 0.000 0.664 180 V HN 0.882 nan 8.190 nan 0.000 0.461 181 E N -0.191 120.023 120.200 0.022 0.000 2.122 181 E HA -0.105 4.245 4.350 0.000 0.000 0.190 181 E C 2.105 178.710 176.600 0.009 0.000 0.977 181 E CA 0.714 57.122 56.400 0.013 0.000 0.820 181 E CB -0.223 29.485 29.700 0.013 0.000 0.770 181 E HN 0.664 nan 8.360 nan 0.000 0.462 182 E N 0.455 120.663 120.200 0.013 0.000 2.409 182 E HA -0.121 4.229 4.350 0.000 0.000 0.198 182 E C 1.653 178.258 176.600 0.008 0.000 1.024 182 E CA 0.059 56.466 56.400 0.011 0.000 0.861 182 E CB -0.021 29.689 29.700 0.016 0.000 0.788 182 E HN 0.095 nan 8.360 nan 0.000 0.521 183 L N 1.426 122.652 121.223 0.005 0.000 1.971 183 L HA -0.297 4.043 4.340 0.000 0.000 0.215 183 L C 2.423 179.293 176.870 0.001 0.000 1.072 183 L CA 2.019 56.860 54.840 0.002 0.000 0.758 183 L CB -0.500 41.551 42.059 -0.012 0.000 0.889 183 L HN 0.102 nan 8.230 nan 0.000 0.433 184 Q N -1.005 118.793 119.800 -0.004 0.000 2.096 184 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 184 Q C 1.998 177.995 176.000 -0.005 0.000 0.982 184 Q CA 1.762 57.562 55.803 -0.006 0.000 0.850 184 Q CB -0.460 28.272 28.738 -0.011 0.000 0.901 184 Q HN 0.680 nan 8.270 nan 0.000 0.422 185 G N 0.069 108.866 108.800 -0.005 0.000 2.408 185 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 185 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 185 G C 1.430 176.324 174.900 -0.011 0.000 1.150 185 G CA 0.799 45.894 45.100 -0.007 0.000 0.776 185 G HN 0.483 nan 8.290 nan 0.000 0.542 186 A N 1.162 123.980 122.820 -0.004 0.000 1.898 186 A HA 0.333 4.653 4.320 0.000 0.000 0.216 186 A C 2.803 180.373 177.584 -0.023 0.000 1.181 186 A CA 2.060 54.094 52.037 -0.005 0.000 0.620 186 A CB -0.736 18.275 19.000 0.019 0.000 0.819 186 A HN 0.701 nan 8.150 nan 0.000 0.442 187 A N 0.049 122.863 122.820 -0.009 0.000 1.883 187 A HA -0.088 4.232 4.320 0.000 0.000 0.217 187 A C 2.146 179.706 177.584 -0.040 0.000 1.186 187 A CA 1.574 53.602 52.037 -0.015 0.000 0.624 187 A CB -0.708 18.298 19.000 0.009 0.000 0.822 187 A HN 0.477 nan 8.150 nan 0.000 0.444 188 L N -0.827 120.378 121.223 -0.030 0.000 2.131 188 L HA -0.201 4.139 4.340 0.000 0.000 0.210 188 L C 3.037 179.876 176.870 -0.052 0.000 1.092 188 L CA 0.982 55.801 54.840 -0.035 0.000 0.759 188 L CB -0.579 41.467 42.059 -0.021 0.000 0.903 188 L HN 0.456 nan 8.230 nan 0.000 0.435 189 A N -0.375 122.411 122.820 -0.056 0.000 1.930 189 A HA -0.109 4.211 4.320 0.000 0.000 0.217 189 A C 2.333 179.851 177.584 -0.110 0.000 1.175 189 A CA 1.501 53.498 52.037 -0.067 0.000 0.627 189 A CB -0.627 18.341 19.000 -0.053 0.000 0.815 189 A HN 0.190 nan 8.150 nan 0.000 0.443 190 V N -0.208 119.606 119.914 -0.167 0.000 2.379 190 V HA -0.192 3.928 4.120 0.000 0.000 0.245 190 V C 3.049 179.025 176.094 -0.196 0.000 1.044 190 V CA 1.701 63.831 62.300 -0.285 0.000 1.036 190 V CB -1.169 30.344 31.823 -0.516 0.000 0.664 190 V HN 0.598 nan 8.190 nan 0.000 0.453 191 A N 0.257 123.000 122.820 -0.128 0.000 1.908 191 A HA -0.204 4.116 4.320 0.000 0.000 0.218 191 A C 2.431 179.971 177.584 -0.074 0.000 1.181 191 A CA 2.314 54.301 52.037 -0.082 0.000 0.627 191 A CB -0.830 18.137 19.000 -0.056 0.000 0.818 191 A HN 0.584 nan 8.150 nan 0.000 0.445 192 A N -1.287 121.490 122.820 -0.071 0.000 1.933 192 A HA -0.180 4.140 4.320 0.000 0.000 0.218 192 A C 2.092 179.641 177.584 -0.058 0.000 1.175 192 A CA 1.676 53.679 52.037 -0.056 0.000 0.628 192 A CB -0.416 18.555 19.000 -0.047 0.000 0.814 192 A HN 0.515 nan 8.150 nan 0.000 0.444 193 Q N -0.411 119.343 119.800 -0.076 0.000 2.230 193 Q HA 0.018 4.358 4.340 0.000 0.000 0.202 193 Q C 2.057 178.019 176.000 -0.064 0.000 0.963 193 Q CA 0.929 56.691 55.803 -0.069 0.000 0.866 193 Q CB -0.382 28.305 28.738 -0.084 0.000 0.931 193 Q HN 0.725 nan 8.270 nan 0.000 0.452 194 L N 0.332 121.507 121.223 -0.079 0.000 2.156 194 L HA -0.112 4.228 4.340 0.000 0.000 0.208 194 L C 2.239 179.072 176.870 -0.062 0.000 1.095 194 L CA 0.856 55.651 54.840 -0.075 0.000 0.770 194 L CB -0.272 41.736 42.059 -0.086 0.000 0.914 194 L HN 0.085 nan 8.230 nan 0.000 0.439 195 K N 0.395 120.766 120.400 -0.049 0.000 2.286 195 K HA -0.198 4.122 4.320 0.000 0.000 0.203 195 K C 1.801 178.387 176.600 -0.023 0.000 1.045 195 K CA 1.228 57.496 56.287 -0.032 0.000 0.935 195 K CB -0.040 32.441 32.500 -0.031 0.000 0.737 195 K HN 0.283 nan 8.250 nan 0.000 0.460 196 K N 0.793 121.178 120.400 -0.025 0.000 2.486 196 K HA 0.040 4.360 4.320 0.000 0.000 0.194 196 K C 0.969 177.564 176.600 -0.008 0.000 1.033 196 K CA 0.245 56.523 56.287 -0.015 0.000 1.004 196 K CB -0.109 32.381 32.500 -0.016 0.000 0.798 196 K HN 0.298 nan 8.250 nan 0.000 0.495 197 I N -2.276 118.286 120.570 -0.014 0.000 2.783 197 I HA 0.216 4.386 4.170 0.000 0.000 0.312 197 I C 0.162 176.284 176.117 0.008 0.000 0.988 197 I CA -0.913 60.386 61.300 -0.001 0.000 1.182 197 I CB 1.011 39.010 38.000 -0.001 0.000 1.368 197 I HN -0.134 nan 8.210 nan 0.000 0.511 201 A N 0.041 122.868 122.820 0.012 0.000 1.940 201 A HA -0.156 4.164 4.320 0.000 0.000 0.219 201 A C 1.973 179.574 177.584 0.028 0.000 1.176 201 A CA 2.223 54.269 52.037 0.014 0.000 0.631 201 A CB -1.264 17.750 19.000 0.023 0.000 0.814 201 A HN 0.665 nan 8.150 nan 0.000 0.446 202 H N -0.032 119.008 119.070 -0.050 0.000 2.321 202 H HA -0.134 4.422 4.556 0.000 0.000 0.300 202 H C 2.081 177.359 175.328 -0.084 0.000 1.087 202 H CA 2.299 58.315 56.048 -0.052 0.000 1.319 202 H CB -0.110 29.625 29.762 -0.044 0.000 1.379 202 H HN 0.485 nan 8.280 nan 0.000 0.501 203 K N 0.175 120.514 120.400 -0.102 0.000 2.002 203 K HA -0.172 4.148 4.320 0.000 0.000 0.209 203 K C 2.012 178.512 176.600 -0.168 0.000 1.048 203 K CA 1.606 57.776 56.287 -0.195 0.000 0.930 203 K CB 0.080 32.453 32.500 -0.211 0.000 0.714 203 K HN 0.121 nan 8.250 nan 0.000 0.438 204 K N 0.289 120.621 120.400 -0.113 0.000 2.026 204 K HA -0.087 4.233 4.320 0.000 0.000 0.208 204 K C 2.237 178.780 176.600 -0.094 0.000 1.048 204 K CA 1.858 58.092 56.287 -0.088 0.000 0.929 204 K CB -0.813 31.652 32.500 -0.059 0.000 0.713 204 K HN 0.277 nan 8.250 nan 0.000 0.439 205 T N 1.731 116.224 114.554 -0.101 0.000 2.746 205 T HA -0.145 4.205 4.350 0.000 0.000 0.267 205 T C 1.929 176.550 174.700 -0.131 0.000 1.039 205 T CA 1.564 63.606 62.100 -0.096 0.000 1.142 205 T CB -0.033 68.791 68.868 -0.075 0.000 0.866 205 T HN 0.322 nan 8.240 nan 0.000 0.444 206 K N 0.967 121.240 120.400 -0.212 0.000 2.009 206 K HA -0.049 4.271 4.320 0.000 0.000 0.210 206 K C 2.230 178.753 176.600 -0.128 0.000 1.049 206 K CA 1.227 57.388 56.287 -0.210 0.000 0.929 206 K CB -0.351 31.951 32.500 -0.330 0.000 0.714 206 K HN 0.290 nan 8.250 nan 0.000 0.440 207 L N 0.749 121.902 121.223 -0.117 0.000 2.131 207 L HA -0.174 4.166 4.340 0.000 0.000 0.210 207 L C 2.718 179.549 176.870 -0.065 0.000 1.092 207 L CA 1.312 56.104 54.840 -0.080 0.000 0.759 207 L CB -0.379 41.637 42.059 -0.072 0.000 0.903 207 L HN 0.269 nan 8.230 nan 0.000 0.435 208 K N 0.037 120.397 120.400 -0.068 0.000 2.044 208 K HA -0.092 4.228 4.320 0.000 0.000 0.204 208 K C 2.083 178.652 176.600 -0.051 0.000 1.049 208 K CA 0.870 57.125 56.287 -0.053 0.000 0.945 208 K CB 0.103 32.574 32.500 -0.049 0.000 0.724 208 K HN 0.003 nan 8.250 nan 0.000 0.440 209 V N 1.414 121.292 119.914 -0.059 0.000 2.343 209 V HA -0.209 3.911 4.120 0.000 0.000 0.247 209 V C 2.016 178.079 176.094 -0.052 0.000 1.051 209 V CA 1.733 64.001 62.300 -0.054 0.000 1.036 209 V CB -0.372 31.416 31.823 -0.058 0.000 0.654 209 V HN 0.293 nan 8.190 nan 0.000 0.451 210 R N -0.579 119.888 120.500 -0.056 0.000 2.317 210 R HA 0.044 4.384 4.340 0.000 0.000 0.208 210 R C 2.109 178.383 176.300 -0.044 0.000 0.914 210 R CA 0.021 56.091 56.100 -0.050 0.000 1.060 210 R CB -0.052 30.218 30.300 -0.051 0.000 1.015 210 R HN 0.492 nan 8.270 nan 0.000 0.498 211 K N 0.889 121.263 120.400 -0.043 0.000 2.020 211 K HA -0.162 4.158 4.320 0.000 0.000 0.212 211 K C 1.943 178.522 176.600 -0.035 0.000 1.050 211 K CA 1.897 58.161 56.287 -0.037 0.000 0.929 211 K CB -0.382 32.097 32.500 -0.035 0.000 0.714 211 K HN 0.217 nan 8.250 nan 0.000 0.443 212 G N 1.714 110.492 108.800 -0.037 0.000 2.513 212 G HA2 -0.308 3.652 3.960 0.000 0.000 0.219 212 G HA3 -0.308 3.652 3.960 0.000 0.000 0.219 212 G C 1.428 176.304 174.900 -0.039 0.000 1.160 212 G CA 1.237 46.315 45.100 -0.038 0.000 0.767 212 G HN 0.373 nan 8.290 nan 0.000 0.571 213 L N -0.198 121.000 121.223 -0.042 0.000 2.056 213 L HA 0.122 4.462 4.340 0.000 0.000 0.207 213 L C 2.502 179.350 176.870 -0.035 0.000 1.078 213 L CA 1.287 56.102 54.840 -0.042 0.000 0.749 213 L CB -0.468 41.564 42.059 -0.044 0.000 0.901 213 L HN 0.085 nan 8.230 nan 0.000 0.433 214 L N -0.137 121.067 121.223 -0.032 0.000 2.046 214 L HA -0.175 4.165 4.340 0.000 0.000 0.208 214 L C 2.328 179.183 176.870 -0.024 0.000 1.077 214 L CA 1.562 56.387 54.840 -0.025 0.000 0.747 214 L CB -1.615 40.430 42.059 -0.024 0.000 0.896 214 L HN 0.321 nan 8.230 nan 0.000 0.432 215 D N -1.054 119.330 120.400 -0.027 0.000 2.097 215 D HA -0.146 4.494 4.640 0.000 0.000 0.195 215 D C 2.082 178.365 176.300 -0.029 0.000 0.989 215 D CA 1.654 55.638 54.000 -0.026 0.000 0.827 215 D CB -0.276 40.508 40.800 -0.026 0.000 0.966 215 D HN 0.256 nan 8.370 nan 0.000 0.456 216 T N 1.358 115.891 114.554 -0.034 0.000 2.699 216 T HA -0.121 4.229 4.350 0.000 0.000 0.268 216 T C 2.215 176.894 174.700 -0.036 0.000 1.036 216 T CA 0.678 62.755 62.100 -0.039 0.000 1.147 216 T CB -0.336 68.508 68.868 -0.040 0.000 0.862 216 T HN 0.127 nan 8.240 nan 0.000 0.446 217 L N 0.728 121.932 121.223 -0.031 0.000 2.046 217 L HA -0.119 4.221 4.340 0.000 0.000 0.208 217 L C 2.520 179.380 176.870 -0.017 0.000 1.077 217 L CA 1.156 55.980 54.840 -0.027 0.000 0.747 217 L CB -0.553 41.489 42.059 -0.028 0.000 0.896 217 L HN 0.169 nan 8.230 nan 0.000 0.432 218 D N 0.236 120.627 120.400 -0.016 0.000 2.097 218 D HA -0.175 4.465 4.640 0.000 0.000 0.195 218 D C 2.235 178.527 176.300 -0.013 0.000 0.989 218 D CA 1.555 55.549 54.000 -0.010 0.000 0.827 218 D CB -0.136 40.658 40.800 -0.011 0.000 0.966 218 D HN 0.317 nan 8.370 nan 0.000 0.456 219 A N 1.175 123.981 122.820 -0.024 0.000 1.883 219 A HA -0.087 4.233 4.320 0.000 0.000 0.217 219 A C 2.342 179.905 177.584 -0.035 0.000 1.186 219 A CA 2.504 54.520 52.037 -0.034 0.000 0.624 219 A CB -0.848 18.122 19.000 -0.051 0.000 0.822 219 A HN 0.244 nan 8.150 nan 0.000 0.444 220 A N -0.117 122.684 122.820 -0.033 0.000 1.877 220 A HA -0.116 4.204 4.320 0.000 0.000 0.216 220 A C 2.131 179.743 177.584 0.046 0.000 1.186 220 A CA 1.587 53.625 52.037 0.001 0.000 0.620 220 A CB -0.663 18.349 19.000 0.019 0.000 0.822 220 A HN 0.503 nan 8.150 nan 0.000 0.443 221 I N -0.882 119.705 120.570 0.030 0.000 2.264 221 I HA -0.260 3.910 4.170 0.000 0.000 0.248 221 I C 2.583 178.720 176.117 0.033 0.000 1.111 221 I CA 1.755 63.079 61.300 0.041 0.000 1.382 221 I CB -0.220 37.795 38.000 0.026 0.000 1.060 221 I HN 0.316 nan 8.210 nan 0.000 0.418 222 E N 0.274 120.484 120.200 0.017 0.000 2.046 222 E HA -0.184 4.166 4.350 0.000 0.000 0.190 222 E C 2.198 178.807 176.600 0.015 0.000 0.982 222 E CA 0.921 57.325 56.400 0.006 0.000 0.800 222 E CB -0.076 29.622 29.700 -0.003 0.000 0.756 222 E HN 0.257 nan 8.360 nan 0.000 0.449 223 Q N 0.555 120.375 119.800 0.034 0.000 2.152 223 Q HA -0.183 4.157 4.340 0.000 0.000 0.206 223 Q C 1.452 177.538 176.000 0.142 0.000 0.985 223 Q CA 1.418 57.274 55.803 0.089 0.000 0.863 223 Q CB -0.207 28.560 28.738 0.049 0.000 0.904 223 Q HN 0.348 nan 8.270 nan 0.000 0.422 224 D N -0.425 120.056 120.400 0.135 0.000 2.162 224 D HA -0.056 4.584 4.640 0.000 0.000 0.203 224 D C 1.979 178.310 176.300 0.051 0.000 0.967 224 D CA 0.460 54.543 54.000 0.138 0.000 0.840 224 D CB -0.067 40.830 40.800 0.162 0.000 0.972 224 D HN 0.151 nan 8.370 nan 0.000 0.482 225 R N 0.511 121.020 120.500 0.014 0.000 2.103 225 R HA -0.185 4.155 4.340 0.000 0.000 0.234 225 R C 2.381 178.632 176.300 -0.082 0.000 1.132 225 R CA 1.634 57.715 56.100 -0.032 0.000 0.925 225 R CB -0.249 30.031 30.300 -0.033 0.000 0.842 225 R HN 0.326 nan 8.270 nan 0.000 0.430 226 Q N -1.200 118.516 119.800 -0.140 0.000 2.050 226 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 226 Q C 0.539 176.232 176.000 -0.511 0.000 0.980 226 Q CA 1.098 56.680 55.803 -0.368 0.000 0.840 226 Q CB 0.015 28.473 28.738 -0.467 0.000 0.898 226 Q HN 0.433 nan 8.270 nan 0.000 0.424 229 L N 0.000 121.247 121.223 0.040 0.000 2.949 229 L HA 0.000 4.340 4.340 0.000 0.000 0.249 229 L CA 0.000 54.854 54.840 0.023 0.000 0.813 229 L CB 0.000 42.059 42.059 0.001 0.000 0.961 229 L HN 0.000 nan 8.230 nan 0.000 0.502