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 3g14_1_B DATA FIRST_RESID 2 DATA SEQUENCE EFYEVIKKRK SIKKFEQTAI DRDKLLKIID XAXRAPSWKN KTPYKFIVVE DATA SEQUENCE SDKLKLDIAN AIENKTSAAS EAVLNSPXTI VAVANPEESG DVSGKEIYLI DATA SEQUENCE DTAIAXEHIV LGATDEGYGT CWIAAFNENK IKEALKIPDN LRVVALTPLG DATA SEQUENCE VPKDSXXXXX XXPKKDXDEY LYIDKWGTSF XESNV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.661 176.600 0.102 0.000 1.382 2 E CA 0.000 56.447 56.400 0.078 0.000 0.976 2 E CB 0.000 29.745 29.700 0.074 0.000 0.812 3 F N 4.168 124.147 119.950 0.049 0.000 2.069 3 F HA -0.218 4.308 4.527 -0.002 0.000 0.298 3 F C 1.793 177.669 175.800 0.127 0.000 1.113 3 F CA 1.999 60.033 58.000 0.057 0.000 1.214 3 F CB -0.213 38.807 39.000 0.034 0.000 0.978 3 F HN 0.663 nan 8.300 nan 0.000 0.474 4 Y N 1.695 122.007 120.300 0.020 0.000 2.224 4 Y HA -0.159 4.389 4.550 -0.003 0.000 0.289 4 Y C 2.366 178.184 175.900 -0.136 0.000 1.146 4 Y CA 1.655 59.713 58.100 -0.069 0.000 1.182 4 Y CB -0.767 37.737 38.460 0.073 0.000 0.983 4 Y HN 0.151 nan 8.280 nan 0.000 0.524 5 E N -0.480 119.695 120.200 -0.041 0.000 2.118 5 E HA -0.147 4.201 4.350 -0.002 0.000 0.195 5 E C 2.486 178.999 176.600 -0.145 0.000 0.992 5 E CA 1.260 57.586 56.400 -0.124 0.000 0.804 5 E CB -0.545 29.114 29.700 -0.067 0.000 0.741 5 E HN 0.359 nan 8.360 nan 0.000 0.458 6 V N 1.664 121.476 119.914 -0.170 0.000 2.358 6 V HA -0.228 3.891 4.120 -0.002 0.000 0.246 6 V C 2.352 178.325 176.094 -0.202 0.000 1.047 6 V CA 1.133 63.320 62.300 -0.187 0.000 1.035 6 V CB -0.367 31.327 31.823 -0.215 0.000 0.658 6 V HN 0.204 nan 8.190 nan 0.000 0.452 7 I N 0.141 120.546 120.570 -0.274 0.000 2.226 7 I HA -0.216 3.953 4.170 -0.002 0.000 0.245 7 I C 2.398 178.448 176.117 -0.112 0.000 1.100 7 I CA 1.739 62.933 61.300 -0.177 0.000 1.374 7 I CB -1.150 36.788 38.000 -0.104 0.000 1.057 7 I HN 0.375 nan 8.210 nan 0.000 0.413 8 K N 0.681 120.981 120.400 -0.167 0.000 2.097 8 K HA -0.184 4.135 4.320 -0.002 0.000 0.205 8 K C 2.109 178.639 176.600 -0.118 0.000 1.050 8 K CA 1.073 57.254 56.287 -0.176 0.000 0.938 8 K CB -0.064 32.262 32.500 -0.289 0.000 0.718 8 K HN 0.185 nan 8.250 nan 0.000 0.442 9 K N 1.389 121.724 120.400 -0.108 0.000 2.228 9 K HA -0.041 4.278 4.320 -0.002 0.000 0.202 9 K C 0.732 177.304 176.600 -0.047 0.000 1.051 9 K CA 0.091 56.332 56.287 -0.076 0.000 0.960 9 K CB 0.235 32.690 32.500 -0.075 0.000 0.743 9 K HN -0.105 nan 8.250 nan 0.000 0.458 10 R N 2.190 122.666 120.500 -0.041 0.000 2.502 10 R HA -0.039 4.299 4.340 -0.002 0.000 0.292 10 R C -0.908 175.399 176.300 0.011 0.000 0.998 10 R CA 0.729 56.828 56.100 -0.003 0.000 1.056 10 R CB 0.287 30.595 30.300 0.013 0.000 0.939 10 R HN 0.223 nan 8.270 nan 0.000 0.411 11 K N 1.455 121.871 120.400 0.027 0.000 2.533 11 K HA 0.282 4.601 4.320 -0.002 0.000 0.272 11 K C -1.206 175.429 176.600 0.058 0.000 0.985 11 K CA -0.919 55.386 56.287 0.031 0.000 0.876 11 K CB 1.375 33.876 32.500 0.001 0.000 1.452 11 K HN 0.299 nan 8.250 nan 0.000 0.439 12 S N 1.504 117.242 115.700 0.063 0.000 2.481 12 S HA 0.264 4.733 4.470 -0.002 0.000 0.276 12 S C -0.020 174.599 174.600 0.032 0.000 1.247 12 S CA -0.555 57.696 58.200 0.085 0.000 1.053 12 S CB -0.166 63.091 63.200 0.094 0.000 0.925 12 S HN 0.324 nan 8.310 nan 0.000 0.491 13 I N 3.911 124.499 120.570 0.029 0.000 2.441 13 I HA 0.392 4.561 4.170 -0.002 0.000 0.295 13 I C 0.721 176.761 176.117 -0.128 0.000 0.994 13 I CA -0.500 60.721 61.300 -0.132 0.000 1.144 13 I CB 1.834 39.674 38.000 -0.268 0.000 1.314 13 I HN 0.587 nan 8.210 nan 0.000 0.445 14 K N 3.886 124.162 120.400 -0.208 0.000 2.440 14 K HA 0.271 4.590 4.320 -0.002 0.000 0.207 14 K C -0.063 176.465 176.600 -0.121 0.000 1.112 14 K CA 0.115 56.372 56.287 -0.050 0.000 1.036 14 K CB 1.148 33.652 32.500 0.006 0.000 0.935 14 K HN 0.456 nan 8.250 nan 0.000 0.564 15 K N 0.555 120.702 120.400 -0.421 0.000 2.426 15 K HA 0.454 4.773 4.320 -0.002 0.000 0.254 15 K C -1.244 175.044 176.600 -0.520 0.000 0.936 15 K CA -0.484 55.639 56.287 -0.275 0.000 0.801 15 K CB 1.527 33.940 32.500 -0.144 0.000 1.139 15 K HN -0.241 nan 8.250 nan 0.000 0.424 16 F N 1.009 120.971 119.950 0.020 0.000 2.576 16 F HA 0.288 4.813 4.527 -0.003 0.000 0.313 16 F C 0.504 176.317 175.800 0.021 0.000 1.078 16 F CA -1.016 56.998 58.000 0.023 0.000 0.921 16 F CB 1.619 40.628 39.000 0.016 0.000 1.232 16 F HN 0.284 nan 8.300 nan 0.000 0.459 17 E N 1.043 121.379 120.200 0.228 0.000 2.371 17 E HA 0.070 4.419 4.350 -0.002 0.000 0.257 17 E C 0.362 177.042 176.600 0.133 0.000 1.134 17 E CA -0.198 56.287 56.400 0.141 0.000 0.919 17 E CB 0.671 30.439 29.700 0.113 0.000 1.025 17 E HN 0.760 nan 8.360 nan 0.000 0.438 18 Q N -0.372 119.478 119.800 0.083 0.000 2.451 18 Q HA 0.061 4.400 4.340 -0.002 0.000 0.206 18 Q C 0.005 176.030 176.000 0.041 0.000 0.947 18 Q CA 0.214 56.049 55.803 0.052 0.000 0.937 18 Q CB -0.367 28.394 28.738 0.038 0.000 1.025 18 Q HN 0.249 nan 8.270 nan 0.000 0.511 19 T N 2.685 117.275 114.554 0.061 0.000 2.777 19 T HA 0.106 4.455 4.350 -0.002 0.000 0.273 19 T C 0.340 175.067 174.700 0.044 0.000 1.016 19 T CA 0.411 62.550 62.100 0.064 0.000 1.156 19 T CB 0.354 69.282 68.868 0.099 0.000 1.019 19 T HN 0.454 nan 8.240 nan 0.000 0.503 20 A N 4.887 127.727 122.820 0.033 0.000 2.483 20 A HA 0.393 4.712 4.320 -0.002 0.000 0.238 20 A C 0.722 178.315 177.584 0.014 0.000 1.070 20 A CA -0.616 51.427 52.037 0.010 0.000 0.770 20 A CB 0.069 19.079 19.000 0.018 0.000 1.008 20 A HN 0.749 nan 8.150 nan 0.000 0.497 21 I N 1.962 122.492 120.570 -0.067 0.000 2.588 21 I HA 0.053 4.222 4.170 -0.002 0.000 0.283 21 I C 0.091 176.227 176.117 0.032 0.000 1.119 21 I CA -0.124 61.094 61.300 -0.137 0.000 1.419 21 I CB 0.274 38.088 38.000 -0.310 0.000 1.394 21 I HN 0.538 nan 8.210 nan 0.000 0.562 22 D N 5.797 126.295 120.400 0.164 0.000 2.348 22 D HA 0.082 4.721 4.640 -0.002 0.000 0.253 22 D C 1.256 177.623 176.300 0.113 0.000 1.161 22 D CA -0.121 53.964 54.000 0.141 0.000 0.876 22 D CB 1.103 42.002 40.800 0.164 0.000 1.160 22 D HN 0.412 nan 8.370 nan 0.000 0.459 23 R N 2.569 123.129 120.500 0.100 0.000 2.091 23 R HA -0.170 4.169 4.340 -0.002 0.000 0.238 23 R C 1.468 177.830 176.300 0.103 0.000 1.136 23 R CA 1.713 57.888 56.100 0.125 0.000 0.959 23 R CB 0.102 30.486 30.300 0.139 0.000 0.856 23 R HN 0.556 nan 8.270 nan 0.000 0.437 24 D N 0.265 120.717 120.400 0.086 0.000 2.117 24 D HA -0.214 4.424 4.640 -0.002 0.000 0.197 24 D C 1.243 177.580 176.300 0.062 0.000 0.987 24 D CA 1.317 55.357 54.000 0.068 0.000 0.829 24 D CB -0.229 40.604 40.800 0.055 0.000 0.961 24 D HN 0.302 nan 8.370 nan 0.000 0.460 25 K N -0.140 120.315 120.400 0.090 0.000 2.025 25 K HA -0.088 4.231 4.320 -0.002 0.000 0.207 25 K C 2.360 179.017 176.600 0.095 0.000 1.049 25 K CA 0.581 56.936 56.287 0.115 0.000 0.933 25 K CB -0.259 32.370 32.500 0.216 0.000 0.714 25 K HN 0.077 nan 8.250 nan 0.000 0.438 26 L N 1.759 123.019 121.223 0.061 0.000 2.013 26 L HA -0.181 4.157 4.340 -0.002 0.000 0.212 26 L C 1.927 178.739 176.870 -0.096 0.000 1.073 26 L CA 1.628 56.433 54.840 -0.059 0.000 0.753 26 L CB -0.393 41.590 42.059 -0.127 0.000 0.890 26 L HN 0.134 nan 8.230 nan 0.000 0.432 27 L N -1.099 120.095 121.223 -0.048 0.000 2.217 27 L HA -0.172 4.167 4.340 -0.002 0.000 0.211 27 L C 2.533 179.385 176.870 -0.030 0.000 1.107 27 L CA 0.982 55.793 54.840 -0.049 0.000 0.783 27 L CB -0.562 41.507 42.059 0.017 0.000 0.919 27 L HN 0.256 nan 8.230 nan 0.000 0.442 28 K N 0.418 120.813 120.400 -0.007 0.000 2.057 28 K HA -0.120 4.198 4.320 -0.002 0.000 0.206 28 K C 2.083 178.673 176.600 -0.017 0.000 1.050 28 K CA 1.252 57.538 56.287 -0.001 0.000 0.935 28 K CB -0.157 32.352 32.500 0.013 0.000 0.715 28 K HN 0.237 nan 8.250 nan 0.000 0.439 29 I N 1.291 121.841 120.570 -0.033 0.000 2.163 29 I HA -0.306 3.862 4.170 -0.002 0.000 0.243 29 I C 2.137 178.180 176.117 -0.123 0.000 1.085 29 I CA 0.996 62.256 61.300 -0.066 0.000 1.347 29 I CB -0.308 37.649 38.000 -0.072 0.000 1.044 29 I HN 0.110 nan 8.210 nan 0.000 0.408 30 I N 0.420 120.893 120.570 -0.161 0.000 2.226 30 I HA -0.208 3.961 4.170 -0.002 0.000 0.245 30 I C 1.361 177.426 176.117 -0.087 0.000 1.100 30 I CA 1.039 62.220 61.300 -0.199 0.000 1.374 30 I CB -1.468 36.416 38.000 -0.194 0.000 1.057 30 I HN 0.292 nan 8.210 nan 0.000 0.413 36 A N 2.800 125.591 122.820 -0.049 0.000 2.386 36 A HA 0.484 4.803 4.320 -0.002 0.000 0.248 36 A C -1.982 175.574 177.584 -0.048 0.000 1.082 36 A CA -0.807 51.069 52.037 -0.267 0.000 0.789 36 A CB -0.176 18.507 19.000 -0.527 0.000 1.025 36 A HN -0.069 nan 8.150 nan 0.000 0.490 37 P HA 0.346 nan 4.420 nan 0.000 0.274 37 P C -0.508 176.839 177.300 0.078 0.000 1.231 37 P CA -0.050 63.075 63.100 0.042 0.000 0.790 37 P CB 1.164 32.901 31.700 0.062 0.000 0.951 38 S N 0.422 116.180 115.700 0.097 0.000 2.579 38 S HA 0.377 4.846 4.470 -0.002 0.000 0.272 38 S C -1.401 173.305 174.600 0.176 0.000 1.141 38 S CA -0.954 57.346 58.200 0.165 0.000 0.843 38 S CB 0.668 63.971 63.200 0.171 0.000 1.122 38 S HN 0.500 nan 8.310 nan 0.000 0.468 39 W N 3.225 124.558 121.300 0.055 0.000 2.322 39 W HA 0.348 5.007 4.660 -0.001 0.000 0.328 39 W C 0.731 177.269 176.519 0.032 0.000 1.395 39 W CA 0.590 57.961 57.345 0.042 0.000 1.267 39 W CB -0.109 29.381 29.460 0.048 0.000 1.259 39 W HN 0.978 nan 8.180 nan 0.000 0.560 40 K N 4.695 124.740 120.400 -0.591 0.000 3.020 40 K HA -0.393 3.926 4.320 -0.002 0.000 0.266 40 K C 0.310 176.779 176.600 -0.218 0.000 1.067 40 K CA 1.037 56.999 56.287 -0.541 0.000 0.780 40 K CB -1.502 30.485 32.500 -0.855 0.000 1.220 40 K HN 0.782 nan 8.250 nan 0.000 0.483 41 N N -0.341 118.292 118.700 -0.111 0.000 2.678 41 N HA -0.192 4.547 4.740 -0.002 0.000 0.249 41 N C -0.515 174.972 175.510 -0.039 0.000 1.119 41 N CA 1.739 54.757 53.050 -0.052 0.000 0.718 41 N CB -0.713 37.738 38.487 -0.059 0.000 1.060 41 N HN 0.520 nan 8.380 nan 0.000 0.552 42 K N -0.197 120.198 120.400 -0.009 0.000 2.126 42 K HA 0.383 4.702 4.320 -0.002 0.000 0.257 42 K C 0.321 176.895 176.600 -0.042 0.000 1.007 42 K CA 0.069 56.362 56.287 0.010 0.000 0.928 42 K CB 0.742 33.292 32.500 0.084 0.000 1.013 42 K HN -0.070 nan 8.250 nan 0.000 0.473 43 T N 3.432 117.918 114.554 -0.112 0.000 3.317 43 T HA 0.162 4.511 4.350 -0.002 0.000 0.361 43 T C -2.174 172.278 174.700 -0.413 0.000 1.499 43 T CA -1.122 60.727 62.100 -0.419 0.000 1.529 43 T CB 0.878 69.431 68.868 -0.524 0.000 0.997 43 T HN 0.403 nan 8.240 nan 0.000 0.624 44 P HA 0.089 nan 4.420 nan 0.000 0.256 44 P C -0.605 176.704 177.300 0.014 0.000 1.335 44 P CA 0.100 63.179 63.100 -0.035 0.000 0.808 44 P CB -0.467 31.314 31.700 0.134 0.000 1.305 45 Y N -1.933 118.420 120.300 0.088 0.000 2.576 45 Y HA 0.775 5.324 4.550 -0.002 0.000 0.346 45 Y C -0.191 175.680 175.900 -0.048 0.000 1.018 45 Y CA -1.752 56.339 58.100 -0.015 0.000 1.050 45 Y CB 1.341 39.714 38.460 -0.146 0.000 1.280 45 Y HN -0.361 nan 8.280 nan 0.000 0.474 46 K N 0.860 121.290 120.400 0.049 0.000 2.466 46 K HA 0.642 4.961 4.320 -0.002 0.000 0.260 46 K C -2.046 174.326 176.600 -0.379 0.000 1.011 46 K CA -0.865 55.350 56.287 -0.120 0.000 0.871 46 K CB 2.335 34.773 32.500 -0.104 0.000 1.404 46 K HN 0.522 nan 8.250 nan 0.000 0.450 47 F N 1.334 121.353 119.950 0.115 0.000 2.482 47 F HA 0.492 5.018 4.527 -0.003 0.000 0.331 47 F C -0.027 175.821 175.800 0.080 0.000 1.115 47 F CA -0.795 57.256 58.000 0.085 0.000 0.955 47 F CB 1.085 40.087 39.000 0.003 0.000 1.136 47 F HN 0.136 nan 8.300 nan 0.000 0.452 48 I N 3.731 124.490 120.570 0.314 0.000 2.339 48 I HA 0.324 4.492 4.170 -0.002 0.000 0.290 48 I C -0.686 175.534 176.117 0.172 0.000 0.994 48 I CA -0.973 60.495 61.300 0.281 0.000 1.191 48 I CB 1.462 39.645 38.000 0.304 0.000 1.343 48 I HN 0.197 nan 8.210 nan 0.000 0.458 49 V N 7.582 127.576 119.914 0.133 0.000 2.427 49 V HA 0.134 4.252 4.120 -0.002 0.000 0.268 49 V C 0.232 176.385 176.094 0.099 0.000 1.046 49 V CA -0.392 61.943 62.300 0.059 0.000 0.970 49 V CB 1.234 33.049 31.823 -0.013 0.000 1.001 49 V HN 0.403 nan 8.190 nan 0.000 0.476 50 V N 5.656 125.597 119.914 0.045 0.000 2.333 50 V HA 0.336 4.455 4.120 -0.002 0.000 0.274 50 V C 0.738 176.840 176.094 0.014 0.000 1.028 50 V CA -0.230 62.092 62.300 0.037 0.000 0.851 50 V CB 1.101 32.932 31.823 0.013 0.000 1.000 50 V HN 0.967 nan 8.190 nan 0.000 0.456 51 E N 1.767 121.987 120.200 0.032 0.000 2.399 51 E HA 0.066 4.415 4.350 -0.002 0.000 0.205 51 E C 1.004 177.606 176.600 0.004 0.000 0.906 51 E CA 0.034 56.443 56.400 0.015 0.000 0.998 51 E CB 0.753 30.475 29.700 0.037 0.000 1.002 51 E HN 0.594 nan 8.360 nan 0.000 0.501 52 S N 1.529 117.235 115.700 0.010 0.000 2.516 52 S HA -0.060 4.409 4.470 -0.002 0.000 0.282 52 S C 0.694 175.293 174.600 -0.002 0.000 1.286 52 S CA -0.213 57.989 58.200 0.003 0.000 1.066 52 S CB 0.833 64.037 63.200 0.007 0.000 0.884 52 S HN 0.053 nan 8.310 nan 0.000 0.491 53 D N 3.554 123.952 120.400 -0.004 0.000 2.144 53 D HA -0.106 4.533 4.640 -0.002 0.000 0.199 53 D C 1.852 178.150 176.300 -0.003 0.000 0.984 53 D CA 1.087 55.085 54.000 -0.005 0.000 0.834 53 D CB 0.012 40.810 40.800 -0.003 0.000 0.955 53 D HN 0.571 nan 8.370 nan 0.000 0.465 54 K N 0.443 120.843 120.400 -0.001 0.000 2.057 54 K HA -0.110 4.209 4.320 -0.002 0.000 0.207 54 K C 2.200 178.799 176.600 -0.001 0.000 1.049 54 K CA 0.778 57.065 56.287 -0.000 0.000 0.931 54 K CB -0.438 32.062 32.500 -0.000 0.000 0.714 54 K HN 0.286 nan 8.250 nan 0.000 0.440 55 L N 0.560 121.782 121.223 -0.002 0.000 2.109 55 L HA -0.121 4.217 4.340 -0.002 0.000 0.207 55 L C 2.512 179.376 176.870 -0.010 0.000 1.086 55 L CA 1.080 55.918 54.840 -0.004 0.000 0.760 55 L CB -0.332 41.728 42.059 0.002 0.000 0.910 55 L HN 0.104 nan 8.230 nan 0.000 0.437 56 K N 0.106 120.500 120.400 -0.011 0.000 2.063 56 K HA -0.220 4.098 4.320 -0.002 0.000 0.208 56 K C 2.053 178.649 176.600 -0.007 0.000 1.048 56 K CA 1.292 57.570 56.287 -0.015 0.000 0.928 56 K CB -0.335 32.154 32.500 -0.018 0.000 0.713 56 K HN 0.080 nan 8.250 nan 0.000 0.442 57 L N 1.967 123.189 121.223 -0.002 0.000 2.046 57 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 57 L C 1.467 178.339 176.870 0.004 0.000 1.077 57 L CA 1.963 56.806 54.840 0.004 0.000 0.747 57 L CB -0.508 41.554 42.059 0.005 0.000 0.896 57 L HN 0.109 nan 8.230 nan 0.000 0.432 58 D N -0.205 120.194 120.400 -0.002 0.000 2.123 58 D HA -0.205 4.434 4.640 -0.002 0.000 0.196 58 D C 2.319 178.614 176.300 -0.008 0.000 0.992 58 D CA 2.021 56.019 54.000 -0.004 0.000 0.833 58 D CB -0.152 40.642 40.800 -0.010 0.000 0.954 58 D HN 0.461 nan 8.370 nan 0.000 0.455 59 I N 1.145 121.704 120.570 -0.018 0.000 2.202 59 I HA -0.239 3.929 4.170 -0.002 0.000 0.242 59 I C 2.540 178.660 176.117 0.004 0.000 1.091 59 I CA 0.963 62.244 61.300 -0.031 0.000 1.368 59 I CB -0.269 37.701 38.000 -0.051 0.000 1.058 59 I HN -0.086 nan 8.210 nan 0.000 0.410 60 A N 1.209 124.037 122.820 0.014 0.000 1.892 60 A HA -0.249 4.069 4.320 -0.002 0.000 0.218 60 A C 2.045 179.653 177.584 0.040 0.000 1.188 60 A CA 2.157 54.214 52.037 0.032 0.000 0.631 60 A CB -0.762 18.254 19.000 0.027 0.000 0.822 60 A HN 0.439 nan 8.150 nan 0.000 0.447 61 N N 0.137 118.855 118.700 0.030 0.000 2.309 61 N HA -0.050 4.688 4.740 -0.002 0.000 0.182 61 N C 1.663 177.201 175.510 0.046 0.000 1.018 61 N CA 1.339 54.409 53.050 0.034 0.000 0.876 61 N CB -0.435 38.066 38.487 0.024 0.000 0.972 61 N HN 0.514 nan 8.380 nan 0.000 0.434 62 A N 0.676 123.527 122.820 0.051 0.000 2.072 62 A HA 0.131 4.450 4.320 -0.002 0.000 0.216 62 A C 1.083 178.755 177.584 0.146 0.000 1.156 62 A CA -0.093 51.992 52.037 0.081 0.000 0.701 62 A CB -0.180 18.850 19.000 0.050 0.000 0.816 62 A HN 0.143 nan 8.150 nan 0.000 0.458 63 I N 1.099 121.755 120.570 0.143 0.000 2.683 63 I HA -0.024 4.144 4.170 -0.002 0.000 0.286 63 I C 0.080 176.270 176.117 0.122 0.000 1.175 63 I CA 0.495 61.903 61.300 0.181 0.000 1.429 63 I CB 0.558 38.652 38.000 0.156 0.000 1.371 63 I HN 0.300 nan 8.210 nan 0.000 0.569 64 E N 5.297 125.562 120.200 0.108 0.000 3.312 64 E HA 0.235 4.583 4.350 -0.002 0.000 0.215 64 E C -0.939 175.683 176.600 0.037 0.000 1.160 64 E CA -0.430 56.005 56.400 0.059 0.000 1.267 64 E CB 0.353 30.078 29.700 0.042 0.000 1.361 64 E HN 0.502 nan 8.360 nan 0.000 0.433 65 N N 0.744 119.472 118.700 0.046 0.000 2.459 65 N HA 0.162 4.901 4.740 -0.002 0.000 0.288 65 N C 0.734 176.262 175.510 0.030 0.000 1.186 65 N CA -0.539 52.533 53.050 0.036 0.000 0.917 65 N CB 1.231 39.748 38.487 0.050 0.000 1.219 65 N HN 0.020 nan 8.380 nan 0.000 0.525 66 K N -0.699 119.715 120.400 0.023 0.000 2.097 66 K HA -0.042 4.277 4.320 -0.002 0.000 0.205 66 K C 0.430 177.044 176.600 0.022 0.000 1.050 66 K CA 1.038 57.336 56.287 0.019 0.000 0.938 66 K CB 0.005 32.513 32.500 0.014 0.000 0.718 66 K HN 0.788 nan 8.250 nan 0.000 0.442 67 T N -2.762 111.808 114.554 0.027 0.000 2.950 67 T HA 0.161 4.510 4.350 -0.002 0.000 0.288 67 T C 0.738 175.460 174.700 0.036 0.000 1.035 67 T CA -0.484 61.633 62.100 0.028 0.000 1.028 67 T CB 1.753 70.636 68.868 0.026 0.000 1.109 67 T HN 0.065 nan 8.240 nan 0.000 0.514 68 S N -0.001 115.720 115.700 0.036 0.000 2.650 68 S HA 0.219 4.687 4.470 -0.002 0.000 0.219 68 S C 2.064 176.694 174.600 0.050 0.000 0.960 68 S CA 0.065 58.291 58.200 0.042 0.000 0.925 68 S CB -0.822 62.399 63.200 0.036 0.000 0.775 68 S HN 0.967 nan 8.310 nan 0.000 0.525 69 A N 2.109 124.959 122.820 0.050 0.000 1.902 69 A HA 0.225 4.544 4.320 -0.002 0.000 0.217 69 A C 2.518 180.149 177.584 0.079 0.000 1.181 69 A CA 1.584 53.654 52.037 0.057 0.000 0.623 69 A CB -1.452 17.576 19.000 0.047 0.000 0.818 69 A HN 0.842 nan 8.150 nan 0.000 0.443 70 A N -0.729 122.142 122.820 0.085 0.000 1.877 70 A HA -0.063 4.256 4.320 -0.002 0.000 0.216 70 A C 2.458 180.100 177.584 0.097 0.000 1.186 70 A CA 2.054 54.154 52.037 0.105 0.000 0.620 70 A CB -0.945 18.122 19.000 0.112 0.000 0.822 70 A HN 0.442 nan 8.150 nan 0.000 0.443 71 S N -0.231 115.518 115.700 0.082 0.000 2.370 71 S HA -0.192 4.277 4.470 -0.002 0.000 0.226 71 S C 1.850 176.488 174.600 0.064 0.000 1.033 71 S CA 1.724 59.965 58.200 0.068 0.000 1.011 71 S CB -0.334 62.901 63.200 0.058 0.000 0.852 71 S HN 0.714 nan 8.310 nan 0.000 0.457 72 E N 1.064 121.305 120.200 0.069 0.000 2.150 72 E HA -0.038 4.311 4.350 -0.002 0.000 0.193 72 E C 2.313 178.974 176.600 0.102 0.000 0.985 72 E CA 0.832 57.276 56.400 0.072 0.000 0.814 72 E CB -0.225 29.515 29.700 0.066 0.000 0.752 72 E HN 0.508 nan 8.360 nan 0.000 0.466 73 A N 0.921 123.823 122.820 0.137 0.000 1.902 73 A HA -0.147 4.171 4.320 -0.002 0.000 0.217 73 A C 2.472 180.113 177.584 0.095 0.000 1.181 73 A CA 1.134 53.307 52.037 0.228 0.000 0.623 73 A CB -0.582 18.593 19.000 0.293 0.000 0.818 73 A HN 0.122 nan 8.150 nan 0.000 0.443 74 V N 0.022 119.966 119.914 0.049 0.000 2.358 74 V HA -0.220 3.899 4.120 -0.002 0.000 0.246 74 V C 2.536 178.621 176.094 -0.015 0.000 1.047 74 V CA 1.801 64.095 62.300 -0.010 0.000 1.035 74 V CB -0.689 31.137 31.823 0.005 0.000 0.658 74 V HN 0.562 nan 8.190 nan 0.000 0.452 75 L N 0.287 121.521 121.223 0.017 0.000 2.056 75 L HA -0.115 4.224 4.340 -0.002 0.000 0.207 75 L C 1.795 178.673 176.870 0.013 0.000 1.078 75 L CA 1.377 56.226 54.840 0.015 0.000 0.749 75 L CB -0.450 41.626 42.059 0.028 0.000 0.901 75 L HN 0.396 nan 8.230 nan 0.000 0.433 76 N N -0.693 118.030 118.700 0.039 0.000 2.230 76 N HA 0.045 4.783 4.740 -0.002 0.000 0.202 76 N C 0.158 175.700 175.510 0.055 0.000 1.119 76 N CA 0.141 53.229 53.050 0.064 0.000 0.851 76 N CB 0.460 39.013 38.487 0.110 0.000 0.990 76 N HN 0.248 nan 8.380 nan 0.000 0.497 77 S N 0.386 116.045 115.700 -0.068 0.000 2.638 77 S HA 0.640 5.109 4.470 -0.002 0.000 0.298 77 S C -2.539 171.953 174.600 -0.180 0.000 1.111 77 S CA -1.242 56.811 58.200 -0.245 0.000 1.027 77 S CB 2.320 65.102 63.200 -0.695 0.000 1.064 77 S HN -0.085 nan 8.310 nan 0.000 0.525 81 I N 2.546 123.059 120.570 -0.094 0.000 2.336 81 I HA 0.582 4.751 4.170 -0.002 0.000 0.292 81 I C -0.339 175.784 176.117 0.011 0.000 0.991 81 I CA -0.928 60.343 61.300 -0.048 0.000 1.227 81 I CB 1.567 39.496 38.000 -0.119 0.000 1.366 81 I HN 0.263 nan 8.210 nan 0.000 0.466 82 V N 5.679 125.647 119.914 0.090 0.000 2.417 82 V HA 0.591 4.709 4.120 -0.002 0.000 0.291 82 V C 0.253 176.460 176.094 0.187 0.000 1.024 82 V CA -0.650 61.703 62.300 0.088 0.000 0.861 82 V CB 1.607 33.454 31.823 0.040 0.000 0.985 82 V HN 0.819 nan 8.190 nan 0.000 0.436 83 A N 5.101 128.014 122.820 0.156 0.000 2.252 83 A HA 0.787 5.106 4.320 -0.002 0.000 0.309 83 A C -0.607 177.018 177.584 0.069 0.000 1.285 83 A CA -0.405 51.687 52.037 0.092 0.000 0.900 83 A CB 0.796 19.879 19.000 0.138 0.000 1.157 83 A HN 0.687 nan 8.150 nan 0.000 0.536 84 V N 1.952 121.898 119.914 0.053 0.000 2.540 84 V HA 0.762 4.881 4.120 -0.002 0.000 0.302 84 V C 0.384 176.544 176.094 0.109 0.000 1.035 84 V CA -0.195 62.150 62.300 0.076 0.000 0.873 84 V CB 1.344 33.216 31.823 0.081 0.000 0.992 84 V HN 1.198 nan 8.190 nan 0.000 0.428 85 A N 3.434 126.298 122.820 0.075 0.000 2.423 85 A HA 0.805 5.124 4.320 -0.002 0.000 0.304 85 A C -0.648 176.885 177.584 -0.085 0.000 1.104 85 A CA -0.718 51.376 52.037 0.095 0.000 0.757 85 A CB 1.581 20.740 19.000 0.265 0.000 1.313 85 A HN 0.682 nan 8.150 nan 0.000 0.423 86 N N 1.099 119.768 118.700 -0.051 0.000 2.546 86 N HA 0.406 5.145 4.740 -0.002 0.000 0.238 86 N C -2.276 173.123 175.510 -0.185 0.000 0.984 86 N CA -2.205 50.776 53.050 -0.115 0.000 0.935 86 N CB 1.431 39.913 38.487 -0.008 0.000 1.122 86 N HN 0.139 nan 8.380 nan 0.000 0.510 87 P HA -0.046 nan 4.420 nan 0.000 0.222 87 P C 0.433 177.684 177.300 -0.082 0.000 1.147 87 P CA 0.997 63.861 63.100 -0.393 0.000 0.790 87 P CB 0.490 31.887 31.700 -0.504 0.000 0.780 88 E N -0.521 119.640 120.200 -0.064 0.000 2.442 88 E HA -0.091 4.258 4.350 -0.002 0.000 0.195 88 E C 1.808 178.429 176.600 0.034 0.000 1.030 88 E CA 0.367 56.763 56.400 -0.007 0.000 0.869 88 E CB -0.120 29.571 29.700 -0.015 0.000 0.857 88 E HN 0.456 nan 8.360 nan 0.000 0.505 89 E N 1.290 121.518 120.200 0.047 0.000 2.017 89 E HA -0.120 4.228 4.350 -0.002 0.000 0.193 89 E C 1.401 178.080 176.600 0.133 0.000 0.997 89 E CA 2.046 58.495 56.400 0.083 0.000 0.804 89 E CB 0.158 29.909 29.700 0.086 0.000 0.757 89 E HN 0.031 nan 8.360 nan 0.000 0.448 90 S N -0.800 114.997 115.700 0.162 0.000 2.505 90 S HA 0.381 4.850 4.470 -0.002 0.000 0.216 90 S C 0.987 175.628 174.600 0.068 0.000 1.018 90 S CA -0.089 58.252 58.200 0.236 0.000 0.911 90 S CB 0.685 64.101 63.200 0.360 0.000 0.818 90 S HN 0.661 nan 8.310 nan 0.000 0.497 91 G N 2.572 111.401 108.800 0.048 0.000 2.574 91 G HA2 -0.227 3.731 3.960 -0.002 0.000 0.286 91 G HA3 -0.227 3.731 3.960 -0.002 0.000 0.286 91 G C -1.212 173.646 174.900 -0.070 0.000 1.212 91 G CA 0.347 45.451 45.100 0.006 0.000 0.979 91 G HN 0.408 nan 8.290 nan 0.000 0.557 92 D N -0.088 120.249 120.400 -0.106 0.000 2.248 92 D HA 0.611 5.250 4.640 -0.002 0.000 0.246 92 D C -0.286 175.869 176.300 -0.241 0.000 1.027 92 D CA -0.182 53.729 54.000 -0.148 0.000 0.853 92 D CB 1.900 42.655 40.800 -0.075 0.000 1.243 92 D HN 0.480 nan 8.370 nan 0.000 0.462 93 V N 1.344 121.079 119.914 -0.298 0.000 2.443 93 V HA 0.220 4.338 4.120 -0.002 0.000 0.293 93 V C 0.126 176.117 176.094 -0.172 0.000 1.021 93 V CA -0.817 61.291 62.300 -0.320 0.000 0.848 93 V CB 1.423 32.871 31.823 -0.626 0.000 0.998 93 V HN 0.759 nan 8.190 nan 0.000 0.424 94 S N 3.909 119.551 115.700 -0.097 0.000 3.631 94 S HA -0.193 4.275 4.470 -0.002 0.000 0.366 94 S C 1.392 175.957 174.600 -0.059 0.000 0.993 94 S CA 1.390 59.556 58.200 -0.056 0.000 1.167 94 S CB -1.226 61.950 63.200 -0.040 0.000 0.909 94 S HN 2.284 nan 8.310 nan 0.000 0.478 95 G N -0.229 108.534 108.800 -0.061 0.000 2.148 95 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.254 95 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.254 95 G C -0.254 174.608 174.900 -0.063 0.000 0.981 95 G CA 0.806 45.875 45.100 -0.052 0.000 0.670 95 G HN 0.705 nan 8.290 nan 0.000 0.528 96 K N 0.151 120.497 120.400 -0.091 0.000 2.324 96 K HA 0.496 4.815 4.320 -0.002 0.000 0.253 96 K C -0.640 175.885 176.600 -0.125 0.000 0.932 96 K CA -0.896 55.328 56.287 -0.104 0.000 0.799 96 K CB 1.700 34.132 32.500 -0.113 0.000 1.154 96 K HN 0.144 nan 8.250 nan 0.000 0.425 97 E N 2.956 123.085 120.200 -0.119 0.000 2.081 97 E HA -0.005 4.344 4.350 -0.002 0.000 0.270 97 E C 0.897 177.385 176.600 -0.186 0.000 1.180 97 E CA -0.062 56.269 56.400 -0.114 0.000 0.926 97 E CB 0.089 29.699 29.700 -0.149 0.000 1.035 97 E HN 0.412 nan 8.360 nan 0.000 0.418 98 I N 2.801 123.293 120.570 -0.129 0.000 2.264 98 I HA -0.297 3.871 4.170 -0.002 0.000 0.248 98 I C 1.901 178.019 176.117 0.002 0.000 1.111 98 I CA 1.400 62.625 61.300 -0.125 0.000 1.382 98 I CB -0.775 37.074 38.000 -0.252 0.000 1.060 98 I HN 0.692 nan 8.210 nan 0.000 0.418 99 Y N 0.554 120.869 120.300 0.026 0.000 2.207 99 Y HA -0.173 4.375 4.550 -0.002 0.000 0.287 99 Y C 2.303 178.261 175.900 0.098 0.000 1.156 99 Y CA 1.261 59.417 58.100 0.093 0.000 1.182 99 Y CB -1.231 37.278 38.460 0.081 0.000 0.979 99 Y HN 0.032 nan 8.280 nan 0.000 0.521 100 L N 0.158 120.933 121.223 -0.746 0.000 2.027 100 L HA -0.158 4.181 4.340 -0.002 0.000 0.206 100 L C 2.633 179.409 176.870 -0.158 0.000 1.074 100 L CA 1.396 55.935 54.840 -0.501 0.000 0.745 100 L CB -0.497 41.218 42.059 -0.573 0.000 0.898 100 L HN 0.298 nan 8.230 nan 0.000 0.433 101 I N -0.154 120.341 120.570 -0.124 0.000 2.127 101 I HA -0.317 3.852 4.170 -0.002 0.000 0.241 101 I C 2.078 178.217 176.117 0.038 0.000 1.075 101 I CA 1.412 62.692 61.300 -0.034 0.000 1.334 101 I CB -0.394 37.590 38.000 -0.027 0.000 1.040 101 I HN 0.270 nan 8.210 nan 0.000 0.405 102 D N 0.253 120.711 120.400 0.095 0.000 2.144 102 D HA -0.116 4.523 4.640 -0.002 0.000 0.200 102 D C 2.237 178.593 176.300 0.093 0.000 0.978 102 D CA 1.419 55.529 54.000 0.183 0.000 0.833 102 D CB -0.299 40.693 40.800 0.320 0.000 0.961 102 D HN 0.256 nan 8.370 nan 0.000 0.470 103 T N 0.406 115.005 114.554 0.075 0.000 2.821 103 T HA -0.050 4.298 4.350 -0.002 0.000 0.267 103 T C 2.008 176.684 174.700 -0.039 0.000 1.046 103 T CA 1.216 63.224 62.100 -0.152 0.000 1.139 103 T CB -0.218 68.698 68.868 0.081 0.000 0.871 103 T HN 0.161 nan 8.240 nan 0.000 0.454 104 A N 1.402 124.278 122.820 0.093 0.000 1.902 104 A HA -0.039 4.280 4.320 -0.002 0.000 0.217 104 A C 2.270 179.990 177.584 0.227 0.000 1.181 104 A CA 1.201 53.383 52.037 0.242 0.000 0.623 104 A CB -0.829 18.240 19.000 0.115 0.000 0.818 104 A HN 0.506 nan 8.150 nan 0.000 0.443 105 I N -0.035 120.595 120.570 0.101 0.000 2.127 105 I HA -0.231 3.938 4.170 -0.002 0.000 0.241 105 I C 1.994 178.123 176.117 0.019 0.000 1.075 105 I CA 0.696 62.044 61.300 0.080 0.000 1.334 105 I CB -0.640 37.378 38.000 0.030 0.000 1.040 105 I HN 0.391 nan 8.210 nan 0.000 0.405 109 H N 0.667 119.778 119.070 0.067 0.000 2.387 109 H HA 0.034 4.589 4.556 -0.003 0.000 0.299 109 H C 1.827 177.126 175.328 -0.047 0.000 1.090 109 H CA 1.616 57.678 56.048 0.024 0.000 1.332 109 H CB 0.341 30.115 29.762 0.021 0.000 1.386 109 H HN 0.185 nan 8.280 nan 0.000 0.516 110 I N 0.212 120.775 120.570 -0.010 0.000 2.252 110 I HA -0.232 3.936 4.170 -0.002 0.000 0.245 110 I C 2.442 178.498 176.117 -0.100 0.000 1.102 110 I CA 0.669 61.877 61.300 -0.153 0.000 1.385 110 I CB -0.110 37.681 38.000 -0.348 0.000 1.064 110 I HN 0.045 nan 8.210 nan 0.000 0.414 111 V N 1.115 120.983 119.914 -0.076 0.000 2.261 111 V HA -0.270 3.849 4.120 -0.002 0.000 0.246 111 V C 2.366 178.474 176.094 0.024 0.000 1.047 111 V CA 1.760 64.042 62.300 -0.030 0.000 1.015 111 V CB -0.446 31.390 31.823 0.022 0.000 0.642 111 V HN 0.350 nan 8.190 nan 0.000 0.446 112 L N 0.214 121.460 121.223 0.038 0.000 2.093 112 L HA -0.052 4.287 4.340 -0.002 0.000 0.208 112 L C 2.633 179.491 176.870 -0.020 0.000 1.085 112 L CA 1.618 56.457 54.840 -0.001 0.000 0.755 112 L CB -1.128 40.916 42.059 -0.025 0.000 0.904 112 L HN 0.473 nan 8.230 nan 0.000 0.435 113 G N -0.315 108.475 108.800 -0.015 0.000 2.418 113 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.217 113 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.217 113 G C 1.801 176.707 174.900 0.010 0.000 1.158 113 G CA 0.804 45.897 45.100 -0.012 0.000 0.771 113 G HN 0.451 nan 8.290 nan 0.000 0.545 114 A N 0.560 123.396 122.820 0.027 0.000 1.892 114 A HA -0.096 4.223 4.320 -0.002 0.000 0.218 114 A C 2.547 180.179 177.584 0.080 0.000 1.188 114 A CA 2.663 54.763 52.037 0.106 0.000 0.631 114 A CB -1.183 17.874 19.000 0.095 0.000 0.822 114 A HN 0.311 nan 8.150 nan 0.000 0.447 115 T N -0.272 114.304 114.554 0.036 0.000 2.684 115 T HA -0.204 4.145 4.350 -0.002 0.000 0.267 115 T C 1.675 176.351 174.700 -0.041 0.000 1.036 115 T CA 1.850 63.952 62.100 0.003 0.000 1.148 115 T CB -0.562 68.299 68.868 -0.011 0.000 0.863 115 T HN 0.700 nan 8.240 nan 0.000 0.436 116 D N 0.847 121.221 120.400 -0.044 0.000 2.158 116 D HA -0.139 4.500 4.640 -0.002 0.000 0.197 116 D C 1.911 178.162 176.300 -0.081 0.000 0.995 116 D CA 0.973 54.941 54.000 -0.055 0.000 0.846 116 D CB -0.010 40.769 40.800 -0.035 0.000 0.941 116 D HN 0.246 nan 8.370 nan 0.000 0.456 117 E N -0.959 119.181 120.200 -0.101 0.000 2.479 117 E HA 0.185 4.534 4.350 -0.002 0.000 0.193 117 E C 1.342 177.658 176.600 -0.472 0.000 1.049 117 E CA 0.652 56.925 56.400 -0.211 0.000 0.870 117 E CB 0.467 30.098 29.700 -0.115 0.000 0.944 117 E HN 0.401 nan 8.360 nan 0.000 0.492 118 G N 1.076 109.681 108.800 -0.324 0.000 2.132 118 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.228 118 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.228 118 G C -0.458 174.264 174.900 -0.297 0.000 1.000 118 G CA -0.165 44.747 45.100 -0.313 0.000 0.693 118 G HN 0.128 nan 8.290 nan 0.000 0.515 119 Y N 0.209 120.526 120.300 0.028 0.000 2.409 119 Y HA 0.652 5.200 4.550 -0.003 0.000 0.339 119 Y C 1.011 176.968 175.900 0.095 0.000 1.033 119 Y CA -0.885 57.254 58.100 0.064 0.000 1.094 119 Y CB 1.644 40.121 38.460 0.029 0.000 1.210 119 Y HN 0.306 nan 8.280 nan 0.000 0.456 120 G N 0.766 109.800 108.800 0.391 0.000 2.476 120 G HA2 0.558 4.516 3.960 -0.002 0.000 0.269 120 G HA3 0.558 4.516 3.960 -0.002 0.000 0.269 120 G C -0.498 174.635 174.900 0.388 0.000 1.195 120 G CA -0.317 44.996 45.100 0.356 0.000 0.843 120 G HN 0.677 nan 8.290 nan 0.000 0.545 121 T N -3.110 111.604 114.554 0.268 0.000 2.812 121 T HA 0.579 4.928 4.350 -0.002 0.000 0.294 121 T C -1.128 173.693 174.700 0.202 0.000 1.159 121 T CA -0.923 61.287 62.100 0.182 0.000 1.008 121 T CB 1.796 70.684 68.868 0.035 0.000 1.289 121 T HN 1.079 nan 8.240 nan 0.000 0.514 122 C N 1.106 120.492 119.300 0.144 0.000 2.817 122 C HA 0.567 5.026 4.460 -0.002 0.000 0.385 122 C C -1.404 173.688 174.990 0.170 0.000 1.050 122 C CA -1.066 58.062 59.018 0.183 0.000 1.245 122 C CB -0.678 27.184 27.740 0.203 0.000 1.706 122 C HN 0.931 nan 8.230 nan 0.000 0.488 123 W N 5.972 127.321 121.300 0.081 0.000 2.397 123 W HA 0.453 5.112 4.660 -0.002 0.000 0.327 123 W C 0.193 176.767 176.519 0.091 0.000 1.421 123 W CA 0.177 57.571 57.345 0.081 0.000 1.288 123 W CB 0.377 29.873 29.460 0.060 0.000 1.312 123 W HN 0.486 nan 8.180 nan 0.000 0.559 124 I N 4.096 124.866 120.570 0.333 0.000 2.439 124 I HA 0.325 4.493 4.170 -0.002 0.000 0.285 124 I C 0.577 176.911 176.117 0.361 0.000 1.021 124 I CA -0.387 61.093 61.300 0.299 0.000 1.091 124 I CB 1.783 39.941 38.000 0.264 0.000 1.242 124 I HN 0.600 nan 8.210 nan 0.000 0.439 125 A N 4.543 127.460 122.820 0.162 0.000 2.390 125 A HA 0.674 4.993 4.320 -0.002 0.000 0.225 125 A C 0.838 178.020 177.584 -0.670 0.000 1.232 125 A CA 0.142 52.129 52.037 -0.083 0.000 0.964 125 A CB 0.485 19.495 19.000 0.016 0.000 1.064 125 A HN 0.638 nan 8.150 nan 0.000 0.525 126 A N 0.901 123.466 122.820 -0.426 0.000 2.253 126 A HA 0.712 5.030 4.320 -0.002 0.000 0.316 126 A C -0.573 176.854 177.584 -0.262 0.000 1.327 126 A CA -0.396 51.400 52.037 -0.401 0.000 0.917 126 A CB -0.499 18.420 19.000 -0.135 0.000 1.162 126 A HN 0.967 nan 8.150 nan 0.000 0.535 127 F N -0.207 119.769 119.950 0.044 0.000 2.719 127 F HA 0.433 4.960 4.527 -0.000 0.000 0.309 127 F C -0.588 175.229 175.800 0.028 0.000 1.138 127 F CA -1.846 56.176 58.000 0.036 0.000 0.943 127 F CB 0.932 39.956 39.000 0.039 0.000 1.304 127 F HN 0.312 nan 8.300 nan 0.000 0.445 128 N N 2.018 120.893 118.700 0.293 0.000 2.406 128 N HA -0.021 4.718 4.740 -0.002 0.000 0.269 128 N C 0.798 176.448 175.510 0.234 0.000 1.210 128 N CA 0.607 53.773 53.050 0.194 0.000 0.966 128 N CB 0.591 39.145 38.487 0.111 0.000 1.293 128 N HN 0.984 nan 8.380 nan 0.000 0.491 129 E N 3.348 123.721 120.200 0.288 0.000 2.110 129 E HA -0.211 4.137 4.350 -0.002 0.000 0.193 129 E C 0.675 177.320 176.600 0.075 0.000 0.988 129 E CA 0.995 57.543 56.400 0.247 0.000 0.804 129 E CB 0.201 30.053 29.700 0.254 0.000 0.745 129 E HN 0.527 nan 8.360 nan 0.000 0.458 130 N N 0.732 119.467 118.700 0.058 0.000 2.166 130 N HA -0.140 4.598 4.740 -0.002 0.000 0.186 130 N C 1.556 177.066 175.510 0.001 0.000 1.019 130 N CA 0.879 53.938 53.050 0.016 0.000 0.856 130 N CB -0.109 38.387 38.487 0.016 0.000 0.993 130 N HN 0.107 nan 8.380 nan 0.000 0.426 131 K N 0.934 121.342 120.400 0.015 0.000 2.097 131 K HA 0.048 4.366 4.320 -0.002 0.000 0.205 131 K C 2.110 178.694 176.600 -0.027 0.000 1.050 131 K CA 0.457 56.745 56.287 0.001 0.000 0.938 131 K CB -0.274 32.236 32.500 0.018 0.000 0.718 131 K HN 0.283 nan 8.250 nan 0.000 0.442 132 I N 0.922 121.459 120.570 -0.055 0.000 2.315 132 I HA -0.251 3.918 4.170 -0.002 0.000 0.248 132 I C 2.143 178.207 176.117 -0.090 0.000 1.117 132 I CA 1.129 62.361 61.300 -0.115 0.000 1.404 132 I CB -0.136 37.705 38.000 -0.266 0.000 1.071 132 I HN 0.117 nan 8.210 nan 0.000 0.419 133 K N 0.615 120.968 120.400 -0.079 0.000 2.057 133 K HA -0.242 4.076 4.320 -0.002 0.000 0.207 133 K C 2.039 178.602 176.600 -0.061 0.000 1.049 133 K CA 1.531 57.767 56.287 -0.085 0.000 0.931 133 K CB -0.190 32.255 32.500 -0.091 0.000 0.714 133 K HN 0.319 nan 8.250 nan 0.000 0.440 134 E N 0.955 121.130 120.200 -0.043 0.000 2.038 134 E HA -0.253 4.096 4.350 -0.002 0.000 0.195 134 E C 2.005 178.592 176.600 -0.022 0.000 1.000 134 E CA 1.360 57.743 56.400 -0.029 0.000 0.803 134 E CB -0.114 29.574 29.700 -0.019 0.000 0.750 134 E HN 0.307 nan 8.360 nan 0.000 0.448 135 A N 0.991 123.797 122.820 -0.024 0.000 1.883 135 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 135 A C 2.133 179.714 177.584 -0.005 0.000 1.186 135 A CA 1.559 53.586 52.037 -0.016 0.000 0.624 135 A CB -0.535 18.452 19.000 -0.023 0.000 0.822 135 A HN 0.372 nan 8.150 nan 0.000 0.444 136 L N -1.807 119.413 121.223 -0.005 0.000 2.607 136 L HA 0.098 4.436 4.340 -0.002 0.000 0.228 136 L C -0.089 176.812 176.870 0.051 0.000 1.123 136 L CA -0.174 54.684 54.840 0.031 0.000 0.890 136 L CB 0.034 42.119 42.059 0.044 0.000 1.103 136 L HN 0.172 nan 8.230 nan 0.000 0.468 137 K N 0.949 121.356 120.400 0.012 0.000 3.162 137 K HA -0.140 4.179 4.320 -0.002 0.000 0.268 137 K C -0.389 176.205 176.600 -0.010 0.000 1.062 137 K CA 0.756 57.049 56.287 0.009 0.000 0.769 137 K CB -2.246 30.272 32.500 0.030 0.000 1.274 137 K HN 0.347 nan 8.250 nan 0.000 0.478 138 I N 1.700 122.201 120.570 -0.115 0.000 2.342 138 I HA 0.137 4.306 4.170 -0.002 0.000 0.291 138 I C -1.718 174.189 176.117 -0.349 0.000 1.010 138 I CA -2.327 58.753 61.300 -0.366 0.000 1.308 138 I CB 0.883 38.664 38.000 -0.364 0.000 1.400 138 I HN -0.141 nan 8.210 nan 0.000 0.488 139 P HA -0.088 nan 4.420 nan 0.000 0.263 139 P C 0.109 177.268 177.300 -0.236 0.000 1.175 139 P CA 0.233 63.175 63.100 -0.263 0.000 0.761 139 P CB 0.575 32.131 31.700 -0.240 0.000 0.794 140 D N 1.994 122.306 120.400 -0.147 0.000 2.348 140 D HA -0.121 4.517 4.640 -0.002 0.000 0.216 140 D C 1.270 177.502 176.300 -0.114 0.000 0.970 140 D CA 0.712 54.643 54.000 -0.116 0.000 0.889 140 D CB -0.266 40.490 40.800 -0.075 0.000 0.912 140 D HN 0.353 nan 8.370 nan 0.000 0.524 141 N N 0.030 118.656 118.700 -0.123 0.000 2.467 141 N HA -0.073 4.666 4.740 -0.002 0.000 0.184 141 N C 0.620 176.036 175.510 -0.157 0.000 1.106 141 N CA 0.124 53.105 53.050 -0.115 0.000 0.892 141 N CB 0.019 38.454 38.487 -0.087 0.000 0.969 141 N HN 0.222 nan 8.380 nan 0.000 0.454 142 L N 0.260 121.357 121.223 -0.210 0.000 2.416 142 L HA 0.470 4.809 4.340 -0.002 0.000 0.263 142 L C 0.414 177.162 176.870 -0.202 0.000 1.065 142 L CA -1.024 53.666 54.840 -0.249 0.000 0.798 142 L CB 0.820 42.646 42.059 -0.388 0.000 1.267 142 L HN -0.136 nan 8.230 nan 0.000 0.467 143 R N 0.548 120.940 120.500 -0.181 0.000 2.534 143 R HA 0.434 4.773 4.340 -0.002 0.000 0.301 143 R C -1.238 175.073 176.300 0.018 0.000 0.961 143 R CA -0.845 55.216 56.100 -0.064 0.000 0.871 143 R CB 1.856 32.118 30.300 -0.062 0.000 1.170 143 R HN 0.253 nan 8.270 nan 0.000 0.446 144 V N 3.931 123.897 119.914 0.087 0.000 2.372 144 V HA 0.057 4.175 4.120 -0.002 0.000 0.261 144 V C 1.525 177.823 176.094 0.339 0.000 1.055 144 V CA -0.138 62.245 62.300 0.139 0.000 0.930 144 V CB 0.980 32.806 31.823 0.004 0.000 1.031 144 V HN 0.543 nan 8.190 nan 0.000 0.479 145 V N 3.936 124.030 119.914 0.300 0.000 2.302 145 V HA 0.282 4.400 4.120 -0.002 0.000 0.243 145 V C 0.968 177.314 176.094 0.420 0.000 1.036 145 V CA 1.733 64.236 62.300 0.337 0.000 1.020 145 V CB -0.188 31.805 31.823 0.283 0.000 0.657 145 V HN 0.958 nan 8.190 nan 0.000 0.453 146 A N -0.372 122.683 122.820 0.391 0.000 2.586 146 A HA 0.771 5.089 4.320 -0.002 0.000 0.290 146 A C -1.808 175.902 177.584 0.210 0.000 1.086 146 A CA -0.457 51.820 52.037 0.400 0.000 0.665 146 A CB 1.607 20.817 19.000 0.350 0.000 1.279 146 A HN 0.526 nan 8.150 nan 0.000 0.423 147 L N -2.226 119.099 121.223 0.170 0.000 2.479 147 L HA 1.024 5.363 4.340 -0.002 0.000 0.255 147 L C -0.434 176.419 176.870 -0.029 0.000 1.026 147 L CA -0.365 54.490 54.840 0.024 0.000 0.842 147 L CB 1.766 43.813 42.059 -0.021 0.000 1.444 147 L HN 1.058 nan 8.230 nan 0.000 0.409 148 T N 0.382 114.884 114.554 -0.087 0.000 2.956 148 T HA 0.695 5.044 4.350 -0.002 0.000 0.312 148 T C -3.003 171.632 174.700 -0.109 0.000 1.151 148 T CA -1.291 60.751 62.100 -0.097 0.000 1.024 148 T CB 2.102 70.850 68.868 -0.200 0.000 1.140 148 T HN 0.756 nan 8.240 nan 0.000 0.473 149 P HA 0.388 nan 4.420 nan 0.000 0.272 149 P C -1.169 175.938 177.300 -0.322 0.000 1.240 149 P CA -0.569 62.381 63.100 -0.250 0.000 0.791 149 P CB 0.727 32.246 31.700 -0.302 0.000 0.978 150 L N 0.907 121.850 121.223 -0.467 0.000 2.439 150 L HA 0.807 5.145 4.340 -0.002 0.000 0.270 150 L C -0.391 176.148 176.870 -0.551 0.000 0.972 150 L CA 0.077 54.677 54.840 -0.400 0.000 0.836 150 L CB 1.616 43.477 42.059 -0.331 0.000 1.255 150 L HN 0.724 nan 8.230 nan 0.000 0.404 151 G N 2.734 111.319 108.800 -0.359 0.000 2.523 151 G HA2 0.471 4.429 3.960 -0.002 0.000 0.291 151 G HA3 0.471 4.429 3.960 -0.002 0.000 0.291 151 G C -1.797 173.368 174.900 0.441 0.000 1.450 151 G CA -0.670 44.364 45.100 -0.110 0.000 0.790 151 G HN 0.361 nan 8.290 nan 0.000 0.496 152 V N 2.068 122.238 119.914 0.427 0.000 2.479 152 V HA 0.240 4.359 4.120 -0.002 0.000 0.281 152 V C -1.763 174.524 176.094 0.323 0.000 1.031 152 V CA -0.717 61.816 62.300 0.389 0.000 1.038 152 V CB 1.018 32.998 31.823 0.261 0.000 0.981 152 V HN 0.507 nan 8.190 nan 0.000 0.478 153 P HA 0.126 nan 4.420 nan 0.000 0.269 153 P C -0.203 177.072 177.300 -0.042 0.000 1.209 153 P CA -0.244 62.811 63.100 -0.076 0.000 0.776 153 P CB 0.462 32.099 31.700 -0.105 0.000 0.876 154 K N 2.463 122.802 120.400 -0.100 0.000 2.382 154 K HA 0.001 4.320 4.320 -0.002 0.000 0.275 154 K C 0.841 177.407 176.600 -0.056 0.000 1.009 154 K CA 0.017 56.273 56.287 -0.051 0.000 0.970 154 K CB 0.264 32.732 32.500 -0.054 0.000 0.934 154 K HN 0.440 nan 8.250 nan 0.000 0.479 155 D N 1.254 121.636 120.400 -0.030 0.000 2.133 155 D HA -0.123 4.516 4.640 -0.002 0.000 0.195 155 D C 0.501 176.779 176.300 -0.038 0.000 0.997 155 D CA 1.129 55.112 54.000 -0.029 0.000 0.840 155 D CB -0.073 40.716 40.800 -0.018 0.000 0.947 155 D HN 0.421 nan 8.370 nan 0.000 0.452 165 K N 2.937 123.342 120.400 0.008 0.000 2.378 165 K HA 0.195 4.514 4.320 -0.002 0.000 0.288 165 K C 0.000 176.616 176.600 0.025 0.000 1.057 165 K CA -0.125 56.169 56.287 0.012 0.000 0.971 165 K CB 0.749 33.258 32.500 0.016 0.000 0.975 165 K HN 0.373 nan 8.250 nan 0.000 0.475 166 K N 2.699 123.108 120.400 0.016 0.000 2.326 166 K HA 0.008 4.327 4.320 -0.002 0.000 0.275 166 K C 0.184 176.844 176.600 0.100 0.000 1.018 166 K CA -0.435 55.886 56.287 0.057 0.000 0.962 166 K CB 0.584 33.032 32.500 -0.087 0.000 0.953 166 K HN 0.534 nan 8.250 nan 0.000 0.475 170 E N -0.175 119.960 120.200 -0.109 0.000 2.478 170 E HA 0.019 4.368 4.350 -0.002 0.000 0.198 170 E C 0.761 176.927 176.600 -0.723 0.000 1.046 170 E CA 1.109 57.267 56.400 -0.404 0.000 0.870 170 E CB -0.686 28.673 29.700 -0.568 0.000 0.818 170 E HN 0.637 nan 8.360 nan 0.000 0.527 171 Y N -2.285 117.853 120.300 -0.270 0.000 2.626 171 Y HA 0.468 5.016 4.550 -0.002 0.000 0.248 171 Y C -0.016 175.677 175.900 -0.345 0.000 1.147 171 Y CA -0.669 57.246 58.100 -0.308 0.000 1.219 171 Y CB 1.213 39.622 38.460 -0.085 0.000 1.279 171 Y HN 0.206 nan 8.280 nan 0.000 0.541 172 L N 0.603 121.632 121.223 -0.323 0.000 2.441 172 L HA 0.545 4.883 4.340 -0.002 0.000 0.270 172 L C -1.763 175.015 176.870 -0.153 0.000 0.973 172 L CA -0.910 53.827 54.840 -0.173 0.000 0.842 172 L CB 0.739 42.785 42.059 -0.022 0.000 1.239 172 L HN -0.093 nan 8.230 nan 0.000 0.406 173 Y N 4.496 124.845 120.300 0.082 0.000 2.587 173 Y HA 0.681 5.229 4.550 -0.003 0.000 0.337 173 Y C -0.381 175.629 175.900 0.183 0.000 1.065 173 Y CA -1.321 56.822 58.100 0.071 0.000 1.126 173 Y CB 1.828 40.262 38.460 -0.044 0.000 1.279 173 Y HN 0.472 nan 8.280 nan 0.000 0.489 174 I N 2.181 122.963 120.570 0.354 0.000 2.410 174 I HA 0.373 4.542 4.170 -0.002 0.000 0.286 174 I C -0.192 176.019 176.117 0.158 0.000 1.009 174 I CA -0.144 61.326 61.300 0.283 0.000 1.111 174 I CB 0.584 38.719 38.000 0.226 0.000 1.262 174 I HN 0.737 nan 8.210 nan 0.000 0.443 175 D N 3.315 123.800 120.400 0.141 0.000 2.527 175 D HA -0.282 4.357 4.640 -0.002 0.000 0.160 175 D C 0.225 176.574 176.300 0.080 0.000 1.646 175 D CA 1.867 55.919 54.000 0.087 0.000 1.652 175 D CB -0.465 40.366 40.800 0.052 0.000 1.337 175 D HN 0.649 nan 8.370 nan 0.000 0.432 176 K N -0.211 120.235 120.400 0.075 0.000 2.468 176 K HA 0.197 4.515 4.320 -0.002 0.000 0.252 176 K C -1.012 175.581 176.600 -0.011 0.000 0.932 176 K CA -0.806 55.509 56.287 0.047 0.000 0.794 176 K CB 1.515 34.015 32.500 0.000 0.000 1.241 176 K HN 0.111 nan 8.250 nan 0.000 0.428 177 W N 4.664 125.855 121.300 -0.181 0.000 2.347 177 W HA 0.100 4.759 4.660 -0.002 0.000 0.333 177 W C 0.549 176.650 176.519 -0.697 0.000 1.383 177 W CA 2.353 59.463 57.345 -0.393 0.000 1.283 177 W CB 0.308 29.658 29.460 -0.183 0.000 1.253 177 W HN 1.021 nan 8.180 nan 0.000 0.563 178 G N 3.493 110.960 108.800 -2.222 0.000 2.241 178 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.244 178 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.244 178 G C 0.182 174.629 174.900 -0.755 0.000 0.998 178 G CA 0.270 44.502 45.100 -1.446 0.000 0.621 178 G HN 0.556 nan 8.290 nan 0.000 0.519 179 T N 2.016 116.245 114.554 -0.542 0.000 2.727 179 T HA 0.527 4.875 4.350 -0.002 0.000 0.298 179 T C 0.541 175.292 174.700 0.086 0.000 0.942 179 T CA 0.703 62.713 62.100 -0.150 0.000 0.997 179 T CB 1.422 70.241 68.868 -0.082 0.000 0.917 179 T HN 0.672 nan 8.240 nan 0.000 0.487 180 S N 4.273 120.045 115.700 0.120 0.000 2.596 180 S HA 0.104 4.573 4.470 -0.002 0.000 0.298 180 S C 0.294 174.988 174.600 0.156 0.000 1.255 180 S CA -0.638 57.671 58.200 0.183 0.000 1.083 180 S CB -0.375 62.875 63.200 0.084 0.000 0.837 180 S HN 0.494 nan 8.310 nan 0.000 0.499 184 S N 0.732 116.360 115.700 -0.119 0.000 2.616 184 S HA 0.420 4.889 4.470 -0.002 0.000 0.277 184 S C 0.266 174.767 174.600 -0.165 0.000 1.234 184 S CA 0.040 58.160 58.200 -0.132 0.000 1.028 184 S CB 0.936 64.053 63.200 -0.138 0.000 0.988 184 S HN 0.404 nan 8.310 nan 0.000 0.522 185 N N 1.685 120.314 118.700 -0.118 0.000 2.671 185 N HA 0.386 5.125 4.740 -0.002 0.000 0.274 185 N C 0.276 175.708 175.510 -0.130 0.000 1.188 185 N CA -0.166 52.818 53.050 -0.111 0.000 1.065 185 N CB -0.612 37.832 38.487 -0.071 0.000 1.415 185 N HN 0.570 nan 8.380 nan 0.000 0.511 186 V N 0.000 119.792 119.914 -0.203 0.000 2.409 186 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 186 V CA 0.000 62.172 62.300 -0.214 0.000 1.235 186 V CB 0.000 31.557 31.823 -0.443 0.000 1.184 186 V HN 0.000 nan 8.190 nan 0.000 0.556