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 1mtl_1_A DATA FIRST_RESID 2 DATA SEQUENCE VEDILAPGLR VVFCGINPGL SSAGTGFPFA HPANRFWKVI YQAGFTDRQL DATA SEQUENCE KPQEAQHLLD YRCGVTKLVX XXXXXANEVS KQELHAGGRK LIEKIEDYQP DATA SEQUENCE QALAILGKQA YEQGFSQRGA QWGKQTLTIG STQIWVLPNP SGLSRVSLEK DATA SEQUENCE LVEAYRELDQ ALV 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.055 176.094 -0.064 0.000 1.182 2 V CA 0.000 62.251 62.300 -0.081 0.000 1.235 2 V CB 0.000 31.776 31.823 -0.079 0.000 1.184 3 E N 3.444 123.606 120.200 -0.063 0.000 2.313 3 E HA 0.426 4.776 4.350 -0.000 0.000 0.272 3 E C -0.542 176.050 176.600 -0.013 0.000 1.038 3 E CA -0.430 55.949 56.400 -0.036 0.000 0.863 3 E CB 1.264 30.941 29.700 -0.038 0.000 1.060 3 E HN 0.730 nan 8.360 nan 0.000 0.402 4 D N 1.127 121.526 120.400 -0.002 0.000 2.378 4 D HA 0.147 4.787 4.640 -0.000 0.000 0.238 4 D C 0.021 176.329 176.300 0.014 0.000 1.180 4 D CA 0.370 54.375 54.000 0.009 0.000 0.895 4 D CB 0.626 41.434 40.800 0.012 0.000 1.192 4 D HN 0.263 nan 8.370 nan 0.000 0.438 5 I N 2.401 122.984 120.570 0.022 0.000 2.623 5 I HA 0.221 4.391 4.170 -0.000 0.000 0.275 5 I C -0.608 175.488 176.117 -0.035 0.000 1.108 5 I CA -0.147 61.172 61.300 0.031 0.000 1.120 5 I CB 0.524 38.598 38.000 0.123 0.000 1.249 5 I HN 0.003 nan 8.210 nan 0.000 0.500 6 L N 4.208 125.336 121.223 -0.159 0.000 2.303 6 L HA 1.019 5.359 4.340 -0.000 0.000 0.256 6 L C -0.312 176.239 176.870 -0.532 0.000 1.034 6 L CA -0.637 53.971 54.840 -0.386 0.000 0.832 6 L CB 2.356 44.055 42.059 -0.599 0.000 1.403 6 L HN 0.580 nan 8.230 nan 0.000 0.419 7 A N 0.935 123.351 122.820 -0.673 0.000 2.456 7 A HA 0.738 5.058 4.320 -0.000 0.000 0.294 7 A C -3.094 174.446 177.584 -0.073 0.000 1.057 7 A CA -0.794 51.030 52.037 -0.355 0.000 0.623 7 A CB 1.008 19.941 19.000 -0.111 0.000 1.338 7 A HN 0.359 nan 8.150 nan 0.000 0.464 8 P HA 0.521 nan 4.420 nan 0.000 0.281 8 P C 0.781 178.132 177.300 0.085 0.000 1.264 8 P CA 1.459 64.663 63.100 0.172 0.000 0.824 8 P CB 1.159 32.964 31.700 0.175 0.000 1.092 9 G N 0.010 108.858 108.800 0.080 0.000 2.168 9 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.263 9 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.263 9 G C 0.017 174.943 174.900 0.044 0.000 0.977 9 G CA -0.220 44.913 45.100 0.054 0.000 0.659 9 G HN 0.401 nan 8.290 nan 0.000 0.533 10 L N -0.743 120.503 121.223 0.039 0.000 2.467 10 L HA 0.289 4.629 4.340 -0.000 0.000 0.270 10 L C 2.100 178.981 176.870 0.018 0.000 1.205 10 L CA -0.216 54.638 54.840 0.023 0.000 0.828 10 L CB 0.361 42.418 42.059 -0.003 0.000 1.101 10 L HN 0.178 nan 8.230 nan 0.000 0.479 11 R N 1.133 121.644 120.500 0.019 0.000 2.112 11 R HA 0.192 4.532 4.340 -0.000 0.000 0.216 11 R C -0.526 175.734 176.300 -0.068 0.000 1.080 11 R CA 0.521 56.628 56.100 0.011 0.000 0.996 11 R CB 0.308 30.649 30.300 0.068 0.000 0.902 11 R HN 0.388 nan 8.270 nan 0.000 0.449 12 V N 0.780 120.603 119.914 -0.151 0.000 2.888 12 V HA 0.285 4.405 4.120 -0.000 0.000 0.309 12 V C -0.984 174.848 176.094 -0.437 0.000 1.114 12 V CA -0.870 61.192 62.300 -0.396 0.000 0.940 12 V CB 2.745 34.108 31.823 -0.767 0.000 1.021 12 V HN -0.211 nan 8.190 nan 0.000 0.426 13 V N 4.478 124.140 119.914 -0.421 0.000 2.378 13 V HA 0.497 4.617 4.120 -0.000 0.000 0.288 13 V C -0.749 175.142 176.094 -0.339 0.000 1.016 13 V CA -0.399 61.746 62.300 -0.258 0.000 0.840 13 V CB 1.406 33.179 31.823 -0.083 0.000 0.994 13 V HN 0.684 nan 8.190 nan 0.000 0.431 14 F N 3.949 123.904 119.950 0.009 0.000 2.424 14 F HA 0.347 4.874 4.527 -0.000 0.000 0.356 14 F C 0.603 176.431 175.800 0.045 0.000 1.110 14 F CA -0.077 57.931 58.000 0.012 0.000 1.161 14 F CB 0.867 39.897 39.000 0.049 0.000 1.115 14 F HN 0.435 nan 8.300 nan 0.000 0.507 15 C N 5.108 124.529 119.300 0.200 0.000 2.251 15 C HA 0.745 5.205 4.460 -0.000 0.000 0.323 15 C C 0.800 175.901 174.990 0.184 0.000 1.241 15 C CA -0.450 58.668 59.018 0.167 0.000 1.601 15 C CB -1.200 26.632 27.740 0.154 0.000 2.251 15 C HN 0.989 nan 8.230 nan 0.000 0.488 16 G N 4.538 113.430 108.800 0.153 0.000 2.588 16 G HA2 0.464 4.424 3.960 -0.000 0.000 0.281 16 G HA3 0.464 4.424 3.960 -0.000 0.000 0.281 16 G C 0.470 175.415 174.900 0.076 0.000 1.236 16 G CA -0.412 44.767 45.100 0.131 0.000 0.969 16 G HN 0.735 nan 8.290 nan 0.000 0.504 17 I N -0.679 119.928 120.570 0.062 0.000 3.325 17 I HA 0.173 4.342 4.170 -0.000 0.000 0.237 17 I C 0.880 177.003 176.117 0.010 0.000 1.068 17 I CA 0.244 61.575 61.300 0.051 0.000 1.511 17 I CB 0.316 38.361 38.000 0.075 0.000 1.409 17 I HN 0.467 nan 8.210 nan 0.000 0.464 18 N N 1.493 120.191 118.700 -0.002 0.000 2.609 18 N HA 0.247 4.987 4.740 -0.000 0.000 0.268 18 N C -2.399 173.088 175.510 -0.039 0.000 1.106 18 N CA -1.312 51.727 53.050 -0.019 0.000 0.823 18 N CB 1.652 40.137 38.487 -0.003 0.000 1.263 18 N HN -0.115 nan 8.380 nan 0.000 0.533 19 P HA 0.064 nan 4.420 nan 0.000 0.311 19 P C 1.045 178.321 177.300 -0.041 0.000 1.543 19 P CA 0.265 63.309 63.100 -0.092 0.000 0.766 19 P CB -0.242 31.382 31.700 -0.128 0.000 1.711 20 G N 0.817 109.603 108.800 -0.023 0.000 2.404 20 G HA2 -0.135 3.824 3.960 -0.000 0.000 0.214 20 G HA3 -0.135 3.824 3.960 -0.000 0.000 0.214 20 G C 0.596 175.499 174.900 0.006 0.000 1.189 20 G CA -0.089 45.008 45.100 -0.006 0.000 0.789 20 G HN 0.422 nan 8.290 nan 0.000 0.533 21 L N -0.528 120.693 121.223 -0.005 0.000 2.451 21 L HA 0.528 4.868 4.340 -0.000 0.000 0.272 21 L C 1.335 178.234 176.870 0.050 0.000 1.258 21 L CA 0.411 55.243 54.840 -0.013 0.000 1.132 21 L CB 0.249 42.254 42.059 -0.090 0.000 1.361 21 L HN 0.125 nan 8.230 nan 0.000 0.438 22 S N 0.941 116.707 115.700 0.108 0.000 2.701 22 S HA -0.368 4.102 4.470 -0.000 0.000 0.283 22 S C 1.844 176.537 174.600 0.154 0.000 1.340 22 S CA 1.772 60.070 58.200 0.164 0.000 1.349 22 S CB -0.915 62.457 63.200 0.288 0.000 1.696 22 S HN 0.927 nan 8.310 nan 0.000 0.755 23 S N 0.433 116.206 115.700 0.122 0.000 2.428 23 S HA -0.078 4.392 4.470 -0.000 0.000 0.240 23 S C 1.531 176.160 174.600 0.048 0.000 1.036 23 S CA 1.516 59.768 58.200 0.086 0.000 1.009 23 S CB -0.415 62.764 63.200 -0.034 0.000 0.803 23 S HN 1.181 nan 8.310 nan 0.000 0.486 24 A N 0.153 122.989 122.820 0.027 0.000 2.589 24 A HA 0.583 4.903 4.320 -0.000 0.000 0.283 24 A C 1.479 179.089 177.584 0.043 0.000 1.187 24 A CA 0.239 52.286 52.037 0.016 0.000 0.957 24 A CB -0.001 18.975 19.000 -0.040 0.000 1.175 24 A HN 0.402 nan 8.150 nan 0.000 0.532 25 G N -0.043 108.805 108.800 0.080 0.000 2.990 25 G HA2 0.162 4.121 3.960 -0.000 0.000 0.206 25 G HA3 0.162 4.121 3.960 -0.000 0.000 0.206 25 G C 0.959 175.914 174.900 0.091 0.000 1.169 25 G CA 1.604 46.750 45.100 0.077 0.000 0.819 25 G HN 0.762 nan 8.290 nan 0.000 0.517 26 T N -5.953 108.677 114.554 0.127 0.000 3.186 26 T HA 0.415 4.765 4.350 -0.000 0.000 0.292 26 T C 1.601 176.336 174.700 0.059 0.000 0.915 26 T CA 0.819 63.031 62.100 0.186 0.000 0.902 26 T CB 0.506 69.608 68.868 0.390 0.000 1.192 26 T HN 1.196 nan 8.240 nan 0.000 0.563 27 G N 1.087 109.861 108.800 -0.043 0.000 2.232 27 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.226 27 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.226 27 G C -0.170 174.523 174.900 -0.344 0.000 0.996 27 G CA -0.272 44.682 45.100 -0.242 0.000 0.626 27 G HN 0.535 nan 8.290 nan 0.000 0.509 28 F N 1.946 121.924 119.950 0.047 0.000 2.370 28 F HA 0.614 5.141 4.527 -0.000 0.000 0.324 28 F C -1.902 173.953 175.800 0.091 0.000 1.116 28 F CA -2.269 55.784 58.000 0.088 0.000 1.123 28 F CB 1.157 40.217 39.000 0.100 0.000 1.238 28 F HN -0.152 nan 8.300 nan 0.000 0.536 29 P HA 0.301 nan 4.420 nan 0.000 0.288 29 P C -1.013 176.480 177.300 0.322 0.000 1.267 29 P CA -0.574 62.579 63.100 0.087 0.000 0.815 29 P CB 0.333 32.105 31.700 0.121 0.000 0.989 30 F N -0.168 119.878 119.950 0.160 0.000 2.943 30 F HA -0.262 4.265 4.527 -0.000 0.000 0.258 30 F C 1.360 177.419 175.800 0.432 0.000 0.995 30 F CA 0.455 58.559 58.000 0.175 0.000 0.896 30 F CB -2.218 36.708 39.000 -0.123 0.000 0.821 30 F HN 0.368 nan 8.300 nan 0.000 0.828 31 A N -1.305 121.752 122.820 0.394 0.000 2.169 31 A HA -0.060 4.260 4.320 -0.000 0.000 0.212 31 A C 1.145 178.875 177.584 0.244 0.000 1.153 31 A CA 0.394 52.627 52.037 0.326 0.000 0.756 31 A CB -0.229 18.933 19.000 0.271 0.000 0.813 31 A HN 0.587 nan 8.150 nan 0.000 0.471 32 H N 1.192 120.370 119.070 0.181 0.000 2.803 32 H HA 0.128 4.684 4.556 -0.000 0.000 0.330 32 H C -1.545 173.864 175.328 0.134 0.000 1.057 32 H CA -1.376 54.749 56.048 0.128 0.000 1.458 32 H CB 1.285 31.111 29.762 0.107 0.000 1.470 32 H HN 0.090 nan 8.280 nan 0.000 0.560 33 P HA -0.128 nan 4.420 nan 0.000 0.220 33 P C 0.652 178.033 177.300 0.136 0.000 1.144 33 P CA 1.240 64.330 63.100 -0.017 0.000 0.800 33 P CB 0.124 31.747 31.700 -0.129 0.000 0.772 34 A N -1.218 121.818 122.820 0.360 0.000 2.307 34 A HA 0.053 4.372 4.320 -0.000 0.000 0.218 34 A C 0.975 178.691 177.584 0.220 0.000 1.228 34 A CA -0.225 51.985 52.037 0.289 0.000 0.857 34 A CB -0.766 18.424 19.000 0.316 0.000 0.897 34 A HN 0.110 nan 8.150 nan 0.000 0.495 35 N N 0.797 119.652 118.700 0.258 0.000 2.434 35 N HA 0.181 4.921 4.740 -0.000 0.000 0.272 35 N C 0.260 175.859 175.510 0.148 0.000 1.040 35 N CA -0.278 52.893 53.050 0.201 0.000 0.956 35 N CB 0.755 39.415 38.487 0.289 0.000 1.108 35 N HN 0.291 nan 8.380 nan 0.000 0.481 36 R N 2.670 123.197 120.500 0.046 0.000 2.356 36 R HA 0.047 4.387 4.340 -0.000 0.000 0.234 36 R C 1.125 177.331 176.300 -0.157 0.000 0.929 36 R CA -0.274 55.807 56.100 -0.032 0.000 1.084 36 R CB -0.125 30.127 30.300 -0.080 0.000 1.105 36 R HN 0.509 nan 8.270 nan 0.000 0.515 37 F N 0.917 120.608 119.950 -0.432 0.000 2.025 37 F HA -0.254 4.272 4.527 -0.000 0.000 0.297 37 F C 1.373 176.747 175.800 -0.711 0.000 1.132 37 F CA 1.521 59.014 58.000 -0.844 0.000 1.191 37 F CB -0.351 37.731 39.000 -1.529 0.000 0.963 37 F HN -0.008 nan 8.300 nan 0.000 0.481 38 W N 0.758 121.864 121.300 -0.324 0.000 2.318 38 W HA -0.227 4.433 4.660 -0.000 0.000 0.313 38 W C 2.709 179.051 176.519 -0.294 0.000 1.221 38 W CA 1.689 58.819 57.345 -0.358 0.000 1.266 38 W CB -0.831 28.560 29.460 -0.114 0.000 1.150 38 W HN 0.008 nan 8.180 nan 0.000 0.496 39 K N 0.521 120.932 120.400 0.020 0.000 2.057 39 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 39 K C 1.781 178.314 176.600 -0.112 0.000 1.049 39 K CA 1.827 58.123 56.287 0.015 0.000 0.931 39 K CB -0.466 32.041 32.500 0.011 0.000 0.714 39 K HN -0.005 nan 8.250 nan 0.000 0.440 40 V N 2.662 122.392 119.914 -0.307 0.000 2.295 40 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 40 V C 2.300 178.141 176.094 -0.423 0.000 1.049 40 V CA 2.079 64.107 62.300 -0.454 0.000 1.024 40 V CB -0.595 30.769 31.823 -0.764 0.000 0.648 40 V HN 0.540 nan 8.190 nan 0.000 0.447 41 I N -1.637 118.609 120.570 -0.539 0.000 2.394 41 I HA -0.236 3.934 4.170 -0.000 0.000 0.251 41 I C 2.525 178.599 176.117 -0.070 0.000 1.136 41 I CA 2.074 63.194 61.300 -0.300 0.000 1.425 41 I CB -0.765 36.825 38.000 -0.683 0.000 1.079 41 I HN 0.354 nan 8.210 nan 0.000 0.425 42 Y N 2.566 122.738 120.300 -0.214 0.000 2.060 42 Y HA -0.252 4.297 4.550 -0.000 0.000 0.276 42 Y C 2.670 178.495 175.900 -0.124 0.000 1.127 42 Y CA 1.837 59.848 58.100 -0.148 0.000 1.104 42 Y CB -1.035 37.349 38.460 -0.126 0.000 0.983 42 Y HN 0.239 nan 8.280 nan 0.000 0.483 43 Q N 0.011 119.502 119.800 -0.515 0.000 2.248 43 Q HA -0.184 4.155 4.340 -0.000 0.000 0.208 43 Q C 2.216 178.001 176.000 -0.358 0.000 0.984 43 Q CA 1.382 56.848 55.803 -0.562 0.000 0.875 43 Q CB -0.416 28.119 28.738 -0.338 0.000 0.910 43 Q HN 0.641 nan 8.270 nan 0.000 0.433 44 A N -0.134 122.541 122.820 -0.241 0.000 2.208 44 A HA 0.278 4.598 4.320 -0.000 0.000 0.209 44 A C 1.542 178.935 177.584 -0.319 0.000 1.161 44 A CA 0.868 52.792 52.037 -0.187 0.000 0.782 44 A CB -0.034 18.981 19.000 0.024 0.000 0.816 44 A HN 0.466 nan 8.150 nan 0.000 0.477 45 G N -2.243 106.387 108.800 -0.283 0.000 2.141 45 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.231 45 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.231 45 G C 0.465 175.218 174.900 -0.245 0.000 0.984 45 G CA 0.318 45.253 45.100 -0.275 0.000 0.660 45 G HN 0.413 nan 8.290 nan 0.000 0.525 46 F N 1.569 121.483 119.950 -0.060 0.000 2.615 46 F HA 0.266 4.793 4.527 -0.000 0.000 0.297 46 F C 1.893 177.648 175.800 -0.075 0.000 1.124 46 F CA 1.534 59.528 58.000 -0.010 0.000 1.451 46 F CB 0.464 39.484 39.000 0.032 0.000 1.103 46 F HN 0.400 nan 8.300 nan 0.000 0.569 47 T N -3.674 110.865 114.554 -0.024 0.000 2.883 47 T HA 0.304 4.654 4.350 -0.000 0.000 0.296 47 T C -0.073 174.624 174.700 -0.005 0.000 1.117 47 T CA -0.536 61.321 62.100 -0.406 0.000 1.006 47 T CB 1.922 70.352 68.868 -0.729 0.000 1.191 47 T HN 0.068 nan 8.240 nan 0.000 0.508 48 D N -0.616 119.851 120.400 0.111 0.000 2.360 48 D HA 0.162 4.802 4.640 -0.000 0.000 0.210 48 D C 0.698 177.113 176.300 0.191 0.000 1.047 48 D CA -0.247 53.898 54.000 0.241 0.000 0.854 48 D CB 0.218 41.180 40.800 0.269 0.000 0.936 48 D HN 0.819 nan 8.370 nan 0.000 0.514 49 R N -1.451 119.039 120.500 -0.016 0.000 2.752 49 R HA 0.322 4.661 4.340 -0.000 0.000 0.271 49 R C -1.309 174.680 176.300 -0.519 0.000 1.026 49 R CA -1.028 54.812 56.100 -0.433 0.000 0.901 49 R CB 0.656 30.814 30.300 -0.235 0.000 1.243 49 R HN -0.042 nan 8.270 nan 0.000 0.463 50 Q N 2.245 121.622 119.800 -0.704 0.000 2.344 50 Q HA 0.238 4.578 4.340 -0.000 0.000 0.253 50 Q C -0.316 175.539 176.000 -0.241 0.000 1.050 50 Q CA -0.411 55.175 55.803 -0.362 0.000 0.912 50 Q CB 0.661 29.211 28.738 -0.312 0.000 1.258 50 Q HN 0.436 nan 8.270 nan 0.000 0.443 51 L N 2.814 123.942 121.223 -0.160 0.000 2.474 51 L HA 0.176 4.516 4.340 -0.000 0.000 0.259 51 L C 0.398 176.983 176.870 -0.475 0.000 1.232 51 L CA 0.462 55.144 54.840 -0.263 0.000 0.821 51 L CB 0.257 42.208 42.059 -0.181 0.000 1.108 51 L HN 0.564 nan 8.230 nan 0.000 0.495 52 K N 0.913 120.957 120.400 -0.594 0.000 2.208 52 K HA 0.286 4.606 4.320 -0.000 0.000 0.247 52 K C -1.804 174.204 176.600 -0.987 0.000 0.953 52 K CA -1.690 54.189 56.287 -0.680 0.000 0.837 52 K CB 1.747 33.983 32.500 -0.440 0.000 1.131 52 K HN 0.159 nan 8.250 nan 0.000 0.431 53 P HA -0.219 nan 4.420 nan 0.000 0.216 53 P C 0.548 177.466 177.300 -0.636 0.000 1.154 53 P CA 1.518 64.213 63.100 -0.674 0.000 0.865 53 P CB 0.276 31.820 31.700 -0.259 0.000 0.789 54 Q N -0.318 118.942 119.800 -0.901 0.000 2.297 54 Q HA -0.157 4.183 4.340 -0.000 0.000 0.208 54 Q C 1.206 177.042 176.000 -0.273 0.000 0.981 54 Q CA 1.175 56.380 55.803 -0.996 0.000 0.876 54 Q CB -0.780 27.543 28.738 -0.692 0.000 0.921 54 Q HN 0.497 nan 8.270 nan 0.000 0.446 55 E N -0.119 119.913 120.200 -0.279 0.000 2.419 55 E HA 0.260 4.610 4.350 -0.000 0.000 0.190 55 E C 1.188 177.813 176.600 0.042 0.000 1.040 55 E CA 0.217 56.559 56.400 -0.097 0.000 0.900 55 E CB 0.236 29.825 29.700 -0.186 0.000 1.054 55 E HN 0.329 nan 8.360 nan 0.000 0.462 56 A N 1.545 124.428 122.820 0.105 0.000 1.927 56 A HA -0.282 4.038 4.320 -0.000 0.000 0.220 56 A C 2.167 179.976 177.584 0.376 0.000 1.185 56 A CA 1.342 53.597 52.037 0.364 0.000 0.639 56 A CB -0.238 19.089 19.000 0.544 0.000 0.820 56 A HN 0.146 nan 8.150 nan 0.000 0.451 57 Q N -1.166 118.809 119.800 0.291 0.000 2.234 57 Q HA -0.218 4.121 4.340 -0.000 0.000 0.206 57 Q C 1.736 177.875 176.000 0.231 0.000 0.980 57 Q CA 1.820 57.759 55.803 0.227 0.000 0.869 57 Q CB -0.578 28.261 28.738 0.169 0.000 0.912 57 Q HN 0.957 nan 8.270 nan 0.000 0.436 58 H N 0.339 119.520 119.070 0.185 0.000 2.518 58 H HA -0.014 4.542 4.556 -0.000 0.000 0.289 58 H C 1.875 177.394 175.328 0.319 0.000 1.051 58 H CA 0.642 56.809 56.048 0.199 0.000 1.280 58 H CB -0.063 29.812 29.762 0.188 0.000 1.380 58 H HN 0.129 nan 8.280 nan 0.000 0.566 59 L N -0.280 121.201 121.223 0.429 0.000 2.127 59 L HA -0.227 4.112 4.340 -0.000 0.000 0.211 59 L C 2.108 179.165 176.870 0.312 0.000 1.089 59 L CA 0.892 56.005 54.840 0.455 0.000 0.757 59 L CB -0.292 42.032 42.059 0.441 0.000 0.899 59 L HN 0.406 nan 8.230 nan 0.000 0.434 60 L N -0.681 120.642 121.223 0.167 0.000 2.083 60 L HA -0.251 4.089 4.340 -0.000 0.000 0.209 60 L C 2.063 178.931 176.870 -0.003 0.000 1.083 60 L CA 1.098 55.981 54.840 0.071 0.000 0.752 60 L CB -0.721 41.355 42.059 0.027 0.000 0.899 60 L HN 0.321 nan 8.230 nan 0.000 0.433 61 D N -0.569 119.744 120.400 -0.145 0.000 2.265 61 D HA -0.193 4.447 4.640 -0.000 0.000 0.208 61 D C 1.257 177.361 176.300 -0.326 0.000 0.977 61 D CA 1.470 55.260 54.000 -0.350 0.000 0.871 61 D CB -0.066 40.252 40.800 -0.803 0.000 0.925 61 D HN 0.437 nan 8.370 nan 0.000 0.485 62 Y N -0.296 120.019 120.300 0.026 0.000 2.555 62 Y HA 0.285 4.834 4.550 -0.000 0.000 0.259 62 Y C 0.249 176.211 175.900 0.103 0.000 1.179 62 Y CA -0.436 57.723 58.100 0.099 0.000 1.230 62 Y CB 0.208 38.773 38.460 0.176 0.000 1.146 62 Y HN -0.293 nan 8.280 nan 0.000 0.526 63 R N -0.583 120.014 120.500 0.163 0.000 3.336 63 R HA -0.202 4.138 4.340 -0.000 0.000 0.260 63 R C -1.103 175.282 176.300 0.142 0.000 1.032 63 R CA 0.505 56.676 56.100 0.119 0.000 0.693 63 R CB -2.229 28.129 30.300 0.096 0.000 1.134 63 R HN 0.288 nan 8.270 nan 0.000 0.433 64 C N -1.015 118.393 119.300 0.180 0.000 2.802 64 C HA 0.854 5.314 4.460 -0.000 0.000 0.307 64 C C 0.863 175.952 174.990 0.166 0.000 1.222 64 C CA -0.174 58.948 59.018 0.174 0.000 1.580 64 C CB 2.053 29.978 27.740 0.308 0.000 2.119 64 C HN 0.657 nan 8.230 nan 0.000 0.479 65 G N 0.823 109.697 108.800 0.122 0.000 2.642 65 G HA2 0.760 4.719 3.960 -0.000 0.000 0.293 65 G HA3 0.760 4.719 3.960 -0.000 0.000 0.293 65 G C -1.809 173.208 174.900 0.196 0.000 1.341 65 G CA -0.322 44.847 45.100 0.116 0.000 0.916 65 G HN 0.677 nan 8.290 nan 0.000 0.474 66 V N -0.336 119.685 119.914 0.178 0.000 2.789 66 V HA 0.870 4.990 4.120 -0.000 0.000 0.311 66 V C 0.079 176.232 176.094 0.100 0.000 1.073 66 V CA -0.424 61.996 62.300 0.201 0.000 0.921 66 V CB 1.790 33.771 31.823 0.263 0.000 1.009 66 V HN 1.087 nan 8.190 nan 0.000 0.426 67 T N 2.727 117.330 114.554 0.082 0.000 2.648 67 T HA 0.639 4.989 4.350 -0.000 0.000 0.304 67 T C -1.904 172.808 174.700 0.019 0.000 1.312 67 T CA -0.545 61.578 62.100 0.037 0.000 1.023 67 T CB 2.008 70.905 68.868 0.049 0.000 1.612 67 T HN 0.936 nan 8.240 nan 0.000 0.487 68 K N 0.551 120.957 120.400 0.009 0.000 2.495 68 K HA 0.570 4.890 4.320 -0.000 0.000 0.268 68 K C -0.017 176.596 176.600 0.022 0.000 1.008 68 K CA -0.862 55.427 56.287 0.002 0.000 0.882 68 K CB 1.308 33.779 32.500 -0.049 0.000 1.443 68 K HN 0.362 nan 8.250 nan 0.000 0.447 69 L N 0.421 121.659 121.223 0.026 0.000 2.095 69 L HA 0.047 4.386 4.340 -0.000 0.000 0.204 69 L C 0.305 177.170 176.870 -0.009 0.000 1.080 69 L CA 1.338 56.187 54.840 0.015 0.000 0.759 69 L CB 0.374 42.450 42.059 0.030 0.000 0.914 69 L HN 0.612 nan 8.230 nan 0.000 0.439 78 N N -1.476 117.228 118.700 0.006 0.000 2.446 78 N HA -0.044 4.696 4.740 -0.000 0.000 0.335 78 N C -0.066 175.449 175.510 0.008 0.000 1.450 78 N CA 0.760 53.814 53.050 0.007 0.000 2.739 78 N CB -0.290 38.202 38.487 0.008 0.000 1.836 78 N HN 0.485 nan 8.380 nan 0.000 1.119 79 E N -0.373 119.832 120.200 0.008 0.000 2.391 79 E HA 0.700 5.050 4.350 -0.000 0.000 0.256 79 E C -0.566 176.041 176.600 0.010 0.000 0.975 79 E CA -0.709 55.698 56.400 0.011 0.000 0.881 79 E CB 2.469 32.177 29.700 0.012 0.000 1.728 79 E HN 0.045 nan 8.360 nan 0.000 0.446 80 V N -2.443 117.479 119.914 0.013 0.000 4.504 80 V HA 0.871 4.991 4.120 -0.000 0.000 0.298 80 V C -0.602 175.501 176.094 0.015 0.000 1.446 80 V CA -0.334 61.974 62.300 0.013 0.000 0.890 80 V CB 1.289 33.120 31.823 0.015 0.000 1.281 80 V HN 0.593 nan 8.190 nan 0.000 0.461 81 S N -2.148 113.564 115.700 0.020 0.000 2.547 81 S HA 0.453 4.923 4.470 -0.000 0.000 0.270 81 S C 0.156 174.783 174.600 0.045 0.000 1.150 81 S CA -0.295 57.920 58.200 0.024 0.000 0.850 81 S CB 2.078 65.287 63.200 0.016 0.000 1.118 81 S HN 0.766 nan 8.310 nan 0.000 0.461 82 K N 1.156 121.590 120.400 0.057 0.000 2.057 82 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 82 K C 2.690 179.399 176.600 0.182 0.000 1.049 82 K CA 1.895 58.258 56.287 0.127 0.000 0.931 82 K CB -0.521 32.029 32.500 0.083 0.000 0.714 82 K HN 0.749 nan 8.250 nan 0.000 0.440 83 Q N 1.556 121.391 119.800 0.059 0.000 2.061 83 Q HA -0.240 4.100 4.340 -0.000 0.000 0.204 83 Q C 1.795 177.830 176.000 0.058 0.000 0.984 83 Q CA 2.015 57.835 55.803 0.028 0.000 0.846 83 Q CB -0.784 27.949 28.738 -0.009 0.000 0.902 83 Q HN 0.519 nan 8.270 nan 0.000 0.421 84 E N 0.183 120.407 120.200 0.040 0.000 2.118 84 E HA -0.112 4.238 4.350 -0.000 0.000 0.195 84 E C 2.159 178.768 176.600 0.015 0.000 0.992 84 E CA 1.246 57.659 56.400 0.021 0.000 0.804 84 E CB -0.180 29.527 29.700 0.012 0.000 0.741 84 E HN 0.627 nan 8.360 nan 0.000 0.458 85 L N 0.181 121.421 121.223 0.027 0.000 2.072 85 L HA -0.123 4.217 4.340 -0.000 0.000 0.205 85 L C 2.474 179.273 176.870 -0.117 0.000 1.079 85 L CA 0.912 55.725 54.840 -0.045 0.000 0.752 85 L CB -0.587 41.432 42.059 -0.066 0.000 0.906 85 L HN 0.249 nan 8.230 nan 0.000 0.436 86 H N -0.123 118.892 119.070 -0.092 0.000 2.389 86 H HA -0.073 4.483 4.556 -0.000 0.000 0.299 86 H C 2.314 177.565 175.328 -0.129 0.000 1.081 86 H CA 1.249 57.221 56.048 -0.125 0.000 1.345 86 H CB 0.172 29.878 29.762 -0.094 0.000 1.393 86 H HN 0.358 nan 8.280 nan 0.000 0.520 87 A N 1.112 123.955 122.820 0.038 0.000 1.883 87 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 87 A C 2.814 180.366 177.584 -0.053 0.000 1.186 87 A CA 1.686 53.716 52.037 -0.012 0.000 0.624 87 A CB -1.236 17.761 19.000 -0.005 0.000 0.822 87 A HN 0.466 nan 8.150 nan 0.000 0.444 88 G N -0.692 108.069 108.800 -0.064 0.000 2.418 88 G HA2 0.005 3.965 3.960 -0.000 0.000 0.217 88 G HA3 0.005 3.965 3.960 -0.000 0.000 0.217 88 G C 1.566 176.377 174.900 -0.148 0.000 1.158 88 G CA 1.322 46.374 45.100 -0.080 0.000 0.771 88 G HN 0.762 nan 8.290 nan 0.000 0.545 89 G N 0.776 109.418 108.800 -0.263 0.000 2.476 89 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 89 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 89 G C 1.984 176.677 174.900 -0.344 0.000 1.164 89 G CA 0.991 45.783 45.100 -0.514 0.000 0.768 89 G HN 0.273 nan 8.290 nan 0.000 0.560 90 R N 0.918 121.295 120.500 -0.205 0.000 2.088 90 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 90 R C 2.651 178.907 176.300 -0.073 0.000 1.136 90 R CA 1.623 57.654 56.100 -0.115 0.000 0.926 90 R CB -0.917 29.341 30.300 -0.069 0.000 0.837 90 R HN 0.460 nan 8.270 nan 0.000 0.429 91 K N 0.719 121.085 120.400 -0.057 0.000 2.103 91 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 91 K C 2.154 178.748 176.600 -0.009 0.000 1.048 91 K CA 1.246 57.518 56.287 -0.025 0.000 0.930 91 K CB -0.439 32.051 32.500 -0.016 0.000 0.716 91 K HN 0.010 nan 8.250 nan 0.000 0.444 92 L N 2.002 123.207 121.223 -0.029 0.000 1.970 92 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 92 L C 2.081 178.982 176.870 0.052 0.000 1.071 92 L CA 1.589 56.438 54.840 0.016 0.000 0.751 92 L CB -0.396 41.663 42.059 -0.000 0.000 0.889 92 L HN 0.138 nan 8.230 nan 0.000 0.432 93 I N -0.439 120.144 120.570 0.021 0.000 2.248 93 I HA -0.320 3.849 4.170 -0.000 0.000 0.248 93 I C 2.414 178.567 176.117 0.060 0.000 1.107 93 I CA 1.606 62.954 61.300 0.080 0.000 1.373 93 I CB -0.789 37.249 38.000 0.064 0.000 1.055 93 I HN 0.442 nan 8.210 nan 0.000 0.418 94 E N 1.459 121.676 120.200 0.028 0.000 2.058 94 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 94 E C 2.186 178.800 176.600 0.024 0.000 0.997 94 E CA 1.340 57.749 56.400 0.016 0.000 0.801 94 E CB -0.177 29.523 29.700 0.001 0.000 0.746 94 E HN 0.533 nan 8.360 nan 0.000 0.450 95 K N 0.437 120.872 120.400 0.060 0.000 2.063 95 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 95 K C 2.138 178.833 176.600 0.159 0.000 1.048 95 K CA 1.051 57.411 56.287 0.121 0.000 0.928 95 K CB -0.071 32.534 32.500 0.175 0.000 0.713 95 K HN 0.110 nan 8.250 nan 0.000 0.442 96 I N 1.541 122.194 120.570 0.138 0.000 2.493 96 I HA -0.177 3.993 4.170 -0.000 0.000 0.254 96 I C 1.830 178.004 176.117 0.096 0.000 1.160 96 I CA 1.475 62.859 61.300 0.140 0.000 1.445 96 I CB -0.820 37.263 38.000 0.138 0.000 1.086 96 I HN 0.247 nan 8.210 nan 0.000 0.433 97 E N 0.323 120.557 120.200 0.057 0.000 2.152 97 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 97 E C 1.693 178.278 176.600 -0.024 0.000 0.983 97 E CA 0.743 57.157 56.400 0.023 0.000 0.818 97 E CB 0.103 29.811 29.700 0.014 0.000 0.758 97 E HN 0.390 nan 8.360 nan 0.000 0.467 98 D N 0.253 120.606 120.400 -0.079 0.000 2.083 98 D HA -0.154 4.485 4.640 -0.000 0.000 0.199 98 D C 1.504 177.650 176.300 -0.256 0.000 0.980 98 D CA 1.336 55.185 54.000 -0.252 0.000 0.851 98 D CB -0.160 40.359 40.800 -0.469 0.000 0.997 98 D HN 0.194 nan 8.370 nan 0.000 0.449 99 Y N 0.880 121.195 120.300 0.025 0.000 2.544 99 Y HA 0.026 4.576 4.550 -0.000 0.000 0.286 99 Y C 0.476 176.390 175.900 0.023 0.000 1.141 99 Y CA 0.361 58.475 58.100 0.024 0.000 1.299 99 Y CB -0.663 37.813 38.460 0.026 0.000 1.030 99 Y HN 0.158 nan 8.280 nan 0.000 0.543 100 Q N 1.276 121.165 119.800 0.148 0.000 2.324 100 Q HA -0.185 4.154 4.340 -0.000 0.000 0.328 100 Q C -2.721 173.336 176.000 0.095 0.000 1.193 100 Q CA -0.299 55.565 55.803 0.102 0.000 1.059 100 Q CB -1.212 27.564 28.738 0.063 0.000 1.179 100 Q HN 0.249 nan 8.270 nan 0.000 0.294 101 P HA -0.035 nan 4.420 nan 0.000 0.279 101 P C 0.073 177.395 177.300 0.037 0.000 1.282 101 P CA -0.217 62.915 63.100 0.053 0.000 0.788 101 P CB 0.748 32.462 31.700 0.023 0.000 1.139 102 Q N -0.614 119.198 119.800 0.020 0.000 2.084 102 Q HA 0.018 4.358 4.340 -0.000 0.000 0.202 102 Q C 0.571 176.588 176.000 0.027 0.000 0.978 102 Q CA 1.407 57.225 55.803 0.025 0.000 0.844 102 Q CB -0.108 28.640 28.738 0.018 0.000 0.898 102 Q HN 0.577 nan 8.270 nan 0.000 0.426 103 A N 0.014 122.822 122.820 -0.019 0.000 2.594 103 A HA 0.579 4.898 4.320 -0.000 0.000 0.295 103 A C -1.951 175.583 177.584 -0.082 0.000 1.071 103 A CA -0.701 51.327 52.037 -0.015 0.000 0.685 103 A CB 1.456 20.406 19.000 -0.083 0.000 1.285 103 A HN 0.125 nan 8.150 nan 0.000 0.405 104 L N 1.345 122.557 121.223 -0.019 0.000 2.341 104 L HA 0.885 5.225 4.340 -0.000 0.000 0.278 104 L C -0.102 176.741 176.870 -0.044 0.000 1.005 104 L CA -0.187 54.627 54.840 -0.045 0.000 0.818 104 L CB 1.586 43.668 42.059 0.038 0.000 1.259 104 L HN 1.204 nan 8.230 nan 0.000 0.418 105 A N 6.344 129.093 122.820 -0.118 0.000 2.319 105 A HA 0.736 5.056 4.320 -0.000 0.000 0.310 105 A C -0.936 176.676 177.584 0.046 0.000 1.152 105 A CA -0.567 51.438 52.037 -0.053 0.000 0.783 105 A CB 0.544 19.439 19.000 -0.174 0.000 1.184 105 A HN 0.566 nan 8.150 nan 0.000 0.474 106 I N 3.574 124.185 120.570 0.068 0.000 2.315 106 I HA 0.171 4.340 4.170 -0.000 0.000 0.291 106 I C 0.048 176.263 176.117 0.163 0.000 1.006 106 I CA -0.193 61.190 61.300 0.138 0.000 1.265 106 I CB 1.110 39.209 38.000 0.166 0.000 1.387 106 I HN 0.557 nan 8.210 nan 0.000 0.475 107 L N 6.511 127.850 121.223 0.195 0.000 2.583 107 L HA 0.472 4.812 4.340 -0.000 0.000 0.239 107 L C 0.530 177.548 176.870 0.246 0.000 1.347 107 L CA -0.205 54.766 54.840 0.219 0.000 1.246 107 L CB -0.495 41.695 42.059 0.218 0.000 1.496 107 L HN 0.875 nan 8.230 nan 0.000 0.413 108 G N 0.389 109.366 108.800 0.296 0.000 2.169 108 G HA2 0.024 3.984 3.960 -0.000 0.000 0.286 108 G HA3 0.024 3.984 3.960 -0.000 0.000 0.286 108 G C -0.252 174.760 174.900 0.186 0.000 1.742 108 G CA -0.634 44.638 45.100 0.287 0.000 0.904 108 G HN 0.224 nan 8.290 nan 0.000 0.735 109 K N 0.910 121.332 120.400 0.037 0.000 1.973 109 K HA -0.027 4.293 4.320 -0.000 0.000 0.210 109 K C 2.358 178.935 176.600 -0.038 0.000 1.045 109 K CA 2.035 58.160 56.287 -0.269 0.000 0.937 109 K CB -0.142 31.925 32.500 -0.721 0.000 0.721 109 K HN 0.534 nan 8.250 nan 0.000 0.438 110 Q N -0.223 119.566 119.800 -0.017 0.000 2.181 110 Q HA -0.142 4.198 4.340 -0.000 0.000 0.205 110 Q C 2.097 178.122 176.000 0.043 0.000 0.980 110 Q CA 1.373 57.183 55.803 0.012 0.000 0.862 110 Q CB -0.185 28.564 28.738 0.018 0.000 0.905 110 Q HN 0.474 nan 8.270 nan 0.000 0.429 111 A N 0.364 123.234 122.820 0.084 0.000 1.930 111 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 111 A C 1.887 179.556 177.584 0.143 0.000 1.175 111 A CA 1.287 53.381 52.037 0.095 0.000 0.627 111 A CB -0.694 18.380 19.000 0.123 0.000 0.815 111 A HN 0.544 nan 8.150 nan 0.000 0.443 112 Y N 0.576 120.913 120.300 0.061 0.000 2.184 112 Y HA -0.106 4.444 4.550 -0.000 0.000 0.290 112 Y C 2.130 178.085 175.900 0.091 0.000 1.129 112 Y CA 1.983 60.158 58.100 0.125 0.000 1.144 112 Y CB -0.400 38.058 38.460 -0.004 0.000 0.995 112 Y HN 0.427 nan 8.280 nan 0.000 0.513 113 E N 0.189 120.378 120.200 -0.018 0.000 2.070 113 E HA -0.309 4.041 4.350 -0.000 0.000 0.197 113 E C 2.153 178.644 176.600 -0.182 0.000 1.004 113 E CA 2.083 58.395 56.400 -0.147 0.000 0.805 113 E CB -0.132 29.547 29.700 -0.034 0.000 0.744 113 E HN 0.671 nan 8.360 nan 0.000 0.451 114 Q N -0.612 119.104 119.800 -0.140 0.000 1.896 114 Q HA -0.068 4.272 4.340 -0.000 0.000 0.205 114 Q C 2.442 178.089 176.000 -0.589 0.000 0.978 114 Q CA 1.062 56.711 55.803 -0.257 0.000 0.850 114 Q CB -0.519 28.139 28.738 -0.135 0.000 0.908 114 Q HN 0.374 nan 8.270 nan 0.000 0.431 115 G N 0.197 108.749 108.800 -0.412 0.000 2.626 115 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.224 115 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.224 115 G C 0.755 175.283 174.900 -0.620 0.000 1.095 115 G CA 1.118 45.926 45.100 -0.486 0.000 0.738 115 G HN 0.252 nan 8.290 nan 0.000 0.600 116 F N 0.235 119.927 119.950 -0.431 0.000 2.668 116 F HA 0.327 4.854 4.527 -0.000 0.000 0.301 116 F C 1.329 176.937 175.800 -0.320 0.000 1.106 116 F CA -0.042 57.738 58.000 -0.367 0.000 1.289 116 F CB 0.406 39.097 39.000 -0.515 0.000 1.006 116 F HN -0.006 nan 8.300 nan 0.000 0.535 117 S N 1.193 116.792 115.700 -0.167 0.000 3.486 117 S HA -0.203 4.267 4.470 -0.000 0.000 0.371 117 S C 0.211 174.780 174.600 -0.053 0.000 1.001 117 S CA 0.344 58.540 58.200 -0.008 0.000 1.164 117 S CB -1.206 62.070 63.200 0.127 0.000 0.911 117 S HN 0.385 nan 8.310 nan 0.000 0.472 118 Q N -0.269 119.437 119.800 -0.157 0.000 2.252 118 Q HA 0.896 5.236 4.340 -0.000 0.000 0.256 118 Q C 0.469 176.417 176.000 -0.087 0.000 1.020 118 Q CA -0.364 55.354 55.803 -0.141 0.000 0.913 118 Q CB 1.335 29.904 28.738 -0.282 0.000 1.286 118 Q HN 0.630 nan 8.270 nan 0.000 0.480 119 R N -1.553 118.921 120.500 -0.044 0.000 2.680 119 R HA 0.586 4.925 4.340 -0.000 0.000 0.269 119 R C 0.514 176.801 176.300 -0.021 0.000 1.026 119 R CA -0.093 55.990 56.100 -0.028 0.000 0.889 119 R CB 0.401 30.689 30.300 -0.019 0.000 1.241 119 R HN 1.054 nan 8.270 nan 0.000 0.463 120 G N -0.608 108.175 108.800 -0.028 0.000 2.179 120 G HA2 0.185 4.145 3.960 -0.000 0.000 0.257 120 G HA3 0.185 4.145 3.960 -0.000 0.000 0.257 120 G C 0.676 175.548 174.900 -0.047 0.000 1.010 120 G CA 0.811 45.889 45.100 -0.037 0.000 0.736 120 G HN 2.301 nan 8.290 nan 0.000 0.513 121 A N -0.526 122.271 122.820 -0.038 0.000 2.462 121 A HA 0.604 4.923 4.320 -0.000 0.000 0.243 121 A C 0.590 178.070 177.584 -0.174 0.000 1.076 121 A CA 0.321 52.332 52.037 -0.042 0.000 0.773 121 A CB 0.417 19.484 19.000 0.112 0.000 1.010 121 A HN 0.414 nan 8.150 nan 0.000 0.493 122 Q N 0.277 119.969 119.800 -0.180 0.000 2.248 122 Q HA 0.268 4.608 4.340 -0.000 0.000 0.263 122 Q C -0.764 175.097 176.000 -0.232 0.000 1.007 122 Q CA -0.346 55.326 55.803 -0.217 0.000 0.877 122 Q CB 1.090 29.773 28.738 -0.091 0.000 1.315 122 Q HN 0.803 nan 8.270 nan 0.000 0.454 123 W N 0.399 121.670 121.300 -0.047 0.000 2.160 123 W HA 0.262 4.922 4.660 -0.000 0.000 0.352 123 W C 1.321 177.786 176.519 -0.090 0.000 1.288 123 W CA 1.645 58.959 57.345 -0.052 0.000 1.279 123 W CB 0.167 29.625 29.460 -0.003 0.000 1.181 123 W HN 0.923 nan 8.180 nan 0.000 0.593 124 G N 0.724 109.685 108.800 0.269 0.000 2.482 124 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.214 124 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.214 124 G C -0.660 174.036 174.900 -0.339 0.000 1.271 124 G CA -0.666 44.464 45.100 0.050 0.000 0.944 124 G HN 0.561 nan 8.290 nan 0.000 0.568 125 K N 0.701 120.594 120.400 -0.845 0.000 2.350 125 K HA 0.374 4.694 4.320 -0.000 0.000 0.279 125 K C -0.011 176.193 176.600 -0.660 0.000 1.027 125 K CA -0.142 55.366 56.287 -1.298 0.000 0.969 125 K CB 0.339 32.020 32.500 -1.365 0.000 0.954 125 K HN 0.439 nan 8.250 nan 0.000 0.474 126 Q N 0.794 120.244 119.800 -0.583 0.000 2.240 126 Q HA 0.173 4.512 4.340 -0.000 0.000 0.260 126 Q C 0.954 176.798 176.000 -0.261 0.000 1.018 126 Q CA -0.281 55.315 55.803 -0.346 0.000 0.898 126 Q CB 1.652 30.200 28.738 -0.318 0.000 1.301 126 Q HN 0.839 nan 8.270 nan 0.000 0.469 127 T N -2.525 111.938 114.554 -0.151 0.000 3.031 127 T HA 0.106 4.456 4.350 -0.000 0.000 0.254 127 T C 0.999 175.660 174.700 -0.066 0.000 1.060 127 T CA -0.180 61.857 62.100 -0.104 0.000 1.135 127 T CB -0.019 68.806 68.868 -0.071 0.000 0.896 127 T HN 0.274 nan 8.240 nan 0.000 0.472 128 L N 3.792 124.988 121.223 -0.045 0.000 2.499 128 L HA 0.445 4.785 4.340 -0.000 0.000 0.281 128 L C 0.220 177.076 176.870 -0.023 0.000 1.234 128 L CA 0.780 55.612 54.840 -0.013 0.000 0.839 128 L CB 0.477 42.547 42.059 0.018 0.000 1.104 128 L HN 0.601 nan 8.230 nan 0.000 0.500 129 T N 1.828 116.386 114.554 0.007 0.000 2.812 129 T HA 0.646 4.996 4.350 -0.000 0.000 0.294 129 T C -0.500 174.231 174.700 0.052 0.000 1.159 129 T CA -0.739 61.374 62.100 0.020 0.000 1.008 129 T CB 0.890 69.770 68.868 0.021 0.000 1.289 129 T HN 0.459 nan 8.240 nan 0.000 0.514 130 I N 1.974 122.583 120.570 0.064 0.000 2.537 130 I HA 0.550 4.720 4.170 -0.000 0.000 0.276 130 I C 1.160 177.314 176.117 0.062 0.000 1.063 130 I CA -0.241 61.108 61.300 0.082 0.000 1.144 130 I CB 0.472 38.541 38.000 0.115 0.000 1.252 130 I HN 1.304 nan 8.210 nan 0.000 0.480 131 G N 4.580 113.409 108.800 0.048 0.000 2.556 131 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.283 131 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.283 131 G C 0.794 175.717 174.900 0.038 0.000 1.177 131 G CA 0.481 45.605 45.100 0.039 0.000 0.978 131 G HN 0.656 nan 8.290 nan 0.000 0.554 132 S N -0.796 114.928 115.700 0.039 0.000 2.496 132 S HA 0.269 4.739 4.470 -0.000 0.000 0.224 132 S C 1.162 175.791 174.600 0.049 0.000 0.996 132 S CA 1.493 59.717 58.200 0.040 0.000 0.927 132 S CB -0.089 63.133 63.200 0.037 0.000 0.774 132 S HN 1.088 nan 8.310 nan 0.000 0.524 133 T N 3.740 118.327 114.554 0.055 0.000 2.908 133 T HA 0.107 4.457 4.350 -0.000 0.000 0.301 133 T C 0.128 174.870 174.700 0.070 0.000 1.019 133 T CA 0.250 62.388 62.100 0.064 0.000 1.152 133 T CB 0.378 69.287 68.868 0.068 0.000 0.966 133 T HN 0.452 nan 8.240 nan 0.000 0.540 134 Q N 1.853 121.714 119.800 0.100 0.000 2.260 134 Q HA 0.545 4.885 4.340 -0.000 0.000 0.238 134 Q C -0.286 175.796 176.000 0.136 0.000 0.948 134 Q CA -0.520 55.358 55.803 0.125 0.000 0.895 134 Q CB 1.309 30.202 28.738 0.258 0.000 1.218 134 Q HN 0.580 nan 8.270 nan 0.000 0.470 135 I N 0.974 121.566 120.570 0.037 0.000 2.406 135 I HA 0.331 4.501 4.170 -0.000 0.000 0.290 135 I C -1.300 174.766 176.117 -0.085 0.000 0.999 135 I CA -0.545 60.738 61.300 -0.028 0.000 1.124 135 I CB 0.998 38.898 38.000 -0.166 0.000 1.289 135 I HN 0.484 nan 8.210 nan 0.000 0.441 136 W N 5.223 126.392 121.300 -0.219 0.000 2.785 136 W HA 0.556 5.216 4.660 -0.000 0.000 0.333 136 W C -0.913 175.459 176.519 -0.245 0.000 1.062 136 W CA -0.639 56.581 57.345 -0.209 0.000 1.233 136 W CB 1.767 31.144 29.460 -0.139 0.000 1.413 136 W HN -0.037 nan 8.180 nan 0.000 0.489 137 V N 5.566 125.460 119.914 -0.034 0.000 2.328 137 V HA 0.465 4.584 4.120 -0.000 0.000 0.278 137 V C -0.183 176.095 176.094 0.307 0.000 1.021 137 V CA -0.685 61.604 62.300 -0.019 0.000 0.838 137 V CB 0.405 32.039 31.823 -0.315 0.000 0.999 137 V HN 0.377 nan 8.190 nan 0.000 0.447 138 L N 7.338 128.716 121.223 0.257 0.000 2.333 138 L HA 0.628 4.968 4.340 -0.000 0.000 0.269 138 L C -2.416 174.564 176.870 0.182 0.000 1.010 138 L CA -2.177 52.727 54.840 0.107 0.000 0.818 138 L CB 2.792 44.651 42.059 -0.334 0.000 1.306 138 L HN 0.364 nan 8.230 nan 0.000 0.430 139 P HA 0.031 nan 4.420 nan 0.000 0.271 139 P C -0.961 176.426 177.300 0.145 0.000 1.220 139 P CA -0.202 62.806 63.100 -0.152 0.000 0.768 139 P CB 0.579 31.973 31.700 -0.511 0.000 0.848 140 N N 4.359 123.171 118.700 0.187 0.000 2.454 140 N HA 0.018 4.758 4.740 -0.000 0.000 0.254 140 N C -1.442 174.134 175.510 0.110 0.000 1.228 140 N CA -1.040 52.117 53.050 0.179 0.000 0.900 140 N CB 0.363 38.953 38.487 0.172 0.000 1.089 140 N HN 0.270 nan 8.380 nan 0.000 0.449 141 P HA 0.019 nan 4.420 nan 0.000 0.240 141 P C -0.071 177.240 177.300 0.017 0.000 1.190 141 P CA -0.011 63.080 63.100 -0.015 0.000 0.781 141 P CB 0.202 31.842 31.700 -0.101 0.000 0.931 142 S N 0.177 115.915 115.700 0.064 0.000 2.542 142 S HA 0.023 4.493 4.470 -0.000 0.000 0.287 142 S C 1.799 176.421 174.600 0.036 0.000 1.315 142 S CA 0.465 58.703 58.200 0.063 0.000 1.037 142 S CB -0.175 63.059 63.200 0.056 0.000 0.822 142 S HN 0.225 nan 8.310 nan 0.000 0.513 143 G N 2.561 111.379 108.800 0.031 0.000 2.598 143 G HA2 0.041 4.001 3.960 -0.000 0.000 0.215 143 G HA3 0.041 4.001 3.960 -0.000 0.000 0.215 143 G C 1.048 175.954 174.900 0.010 0.000 1.131 143 G CA 0.243 45.360 45.100 0.028 0.000 0.785 143 G HN 0.698 nan 8.290 nan 0.000 0.539 144 L N 0.551 121.773 121.223 -0.002 0.000 2.592 144 L HA 0.212 4.552 4.340 -0.000 0.000 0.227 144 L C 1.272 178.155 176.870 0.023 0.000 1.127 144 L CA -0.174 54.667 54.840 0.003 0.000 0.884 144 L CB 0.405 42.457 42.059 -0.012 0.000 1.065 144 L HN 0.121 nan 8.230 nan 0.000 0.457 145 S N 0.315 116.033 115.700 0.030 0.000 2.416 145 S HA 0.158 4.628 4.470 -0.000 0.000 0.287 145 S C 1.224 175.841 174.600 0.029 0.000 1.139 145 S CA -0.492 57.734 58.200 0.042 0.000 1.058 145 S CB 0.423 63.651 63.200 0.047 0.000 0.967 145 S HN 0.229 nan 8.310 nan 0.000 0.495 146 R N 2.939 123.460 120.500 0.035 0.000 2.395 146 R HA -0.001 4.339 4.340 -0.000 0.000 0.203 146 R C 0.168 176.475 176.300 0.012 0.000 1.076 146 R CA 0.138 56.253 56.100 0.024 0.000 1.059 146 R CB -0.329 29.989 30.300 0.031 0.000 0.860 146 R HN 0.485 nan 8.270 nan 0.000 0.476 147 V N 1.646 121.561 119.914 0.002 0.000 2.655 147 V HA -0.042 4.078 4.120 -0.000 0.000 0.300 147 V C 0.824 176.896 176.094 -0.038 0.000 1.044 147 V CA -0.171 62.110 62.300 -0.031 0.000 1.095 147 V CB 1.336 33.118 31.823 -0.068 0.000 0.952 147 V HN 0.266 nan 8.190 nan 0.000 0.485 148 S N 4.490 120.163 115.700 -0.044 0.000 2.592 148 S HA 0.256 4.726 4.470 -0.000 0.000 0.271 148 S C 0.858 175.421 174.600 -0.063 0.000 1.326 148 S CA -0.487 57.688 58.200 -0.043 0.000 1.024 148 S CB 1.102 64.281 63.200 -0.036 0.000 0.921 148 S HN 0.673 nan 8.310 nan 0.000 0.527 149 L N 1.553 122.739 121.223 -0.062 0.000 2.051 149 L HA -0.125 4.215 4.340 -0.000 0.000 0.214 149 L C 2.481 179.295 176.870 -0.094 0.000 1.076 149 L CA 2.495 57.284 54.840 -0.085 0.000 0.758 149 L CB -1.096 40.922 42.059 -0.070 0.000 0.890 149 L HN 1.033 nan 8.230 nan 0.000 0.433 150 E N -0.398 119.759 120.200 -0.072 0.000 2.051 150 E HA -0.320 4.029 4.350 -0.000 0.000 0.192 150 E C 2.296 178.854 176.600 -0.070 0.000 0.991 150 E CA 1.579 57.938 56.400 -0.068 0.000 0.799 150 E CB -0.226 29.444 29.700 -0.051 0.000 0.748 150 E HN 0.569 nan 8.360 nan 0.000 0.449 151 K N 0.025 120.382 120.400 -0.071 0.000 2.152 151 K HA -0.188 4.132 4.320 -0.000 0.000 0.206 151 K C 2.122 178.672 176.600 -0.083 0.000 1.048 151 K CA 0.956 57.194 56.287 -0.081 0.000 0.933 151 K CB -0.060 32.378 32.500 -0.103 0.000 0.721 151 K HN 0.098 nan 8.250 nan 0.000 0.447 152 L N 0.697 121.862 121.223 -0.097 0.000 1.994 152 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 152 L C 2.267 179.082 176.870 -0.091 0.000 1.071 152 L CA 1.299 56.076 54.840 -0.105 0.000 0.745 152 L CB -0.644 41.294 42.059 -0.202 0.000 0.892 152 L HN 0.012 nan 8.230 nan 0.000 0.431 153 V N -0.624 119.205 119.914 -0.143 0.000 2.332 153 V HA -0.318 3.801 4.120 -0.000 0.000 0.248 153 V C 2.524 178.604 176.094 -0.024 0.000 1.055 153 V CA 1.925 64.150 62.300 -0.126 0.000 1.038 153 V CB -0.563 31.177 31.823 -0.137 0.000 0.651 153 V HN 0.543 nan 8.190 nan 0.000 0.450 154 E N -0.066 120.122 120.200 -0.020 0.000 2.110 154 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 154 E C 2.228 178.860 176.600 0.054 0.000 0.988 154 E CA 1.242 57.642 56.400 0.001 0.000 0.804 154 E CB -0.177 29.514 29.700 -0.015 0.000 0.745 154 E HN 0.593 nan 8.360 nan 0.000 0.458 155 A N 0.079 122.956 122.820 0.095 0.000 1.873 155 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 155 A C 1.828 179.533 177.584 0.202 0.000 1.186 155 A CA 1.225 53.342 52.037 0.134 0.000 0.616 155 A CB -0.775 18.280 19.000 0.092 0.000 0.823 155 A HN 0.346 nan 8.150 nan 0.000 0.442 156 Y N -0.398 119.914 120.300 0.021 0.000 2.242 156 Y HA -0.086 4.464 4.550 -0.000 0.000 0.291 156 Y C 2.488 178.425 175.900 0.063 0.000 1.137 156 Y CA 1.152 59.323 58.100 0.118 0.000 1.181 156 Y CB -0.630 37.927 38.460 0.161 0.000 0.989 156 Y HN 0.276 nan 8.280 nan 0.000 0.527 157 R N 0.706 121.282 120.500 0.126 0.000 2.096 157 R HA -0.214 4.126 4.340 -0.000 0.000 0.240 157 R C 2.022 178.274 176.300 -0.080 0.000 1.139 157 R CA 2.029 58.096 56.100 -0.056 0.000 0.952 157 R CB -0.159 30.102 30.300 -0.066 0.000 0.854 157 R HN 0.448 nan 8.270 nan 0.000 0.436 158 E N 0.247 120.443 120.200 -0.007 0.000 2.070 158 E HA -0.259 4.091 4.350 -0.000 0.000 0.197 158 E C 1.991 178.509 176.600 -0.137 0.000 1.004 158 E CA 1.409 57.816 56.400 0.011 0.000 0.805 158 E CB -0.271 29.519 29.700 0.149 0.000 0.744 158 E HN 0.203 nan 8.360 nan 0.000 0.451 159 L N 2.015 123.033 121.223 -0.342 0.000 1.989 159 L HA -0.226 4.114 4.340 -0.000 0.000 0.211 159 L C 1.959 178.597 176.870 -0.386 0.000 1.071 159 L CA 2.330 56.669 54.840 -0.836 0.000 0.749 159 L CB -0.821 40.804 42.059 -0.724 0.000 0.890 159 L HN 0.017 nan 8.230 nan 0.000 0.431 160 D N -1.513 118.739 120.400 -0.245 0.000 2.133 160 D HA -0.236 4.404 4.640 -0.000 0.000 0.195 160 D C 2.051 178.193 176.300 -0.263 0.000 0.997 160 D CA 1.293 55.027 54.000 -0.444 0.000 0.840 160 D CB 0.048 40.246 40.800 -1.003 0.000 0.947 160 D HN 0.408 nan 8.370 nan 0.000 0.452 161 Q N 0.016 119.697 119.800 -0.198 0.000 2.050 161 Q HA -0.072 4.268 4.340 -0.000 0.000 0.202 161 Q C 2.355 178.320 176.000 -0.057 0.000 0.980 161 Q CA 1.452 57.190 55.803 -0.108 0.000 0.840 161 Q CB -0.932 27.767 28.738 -0.065 0.000 0.898 161 Q HN 0.419 nan 8.270 nan 0.000 0.424 162 A N 0.828 123.626 122.820 -0.038 0.000 2.032 162 A HA -0.122 4.198 4.320 -0.000 0.000 0.221 162 A C 1.392 178.991 177.584 0.026 0.000 1.165 162 A CA 0.849 52.917 52.037 0.051 0.000 0.645 162 A CB -0.534 18.581 19.000 0.193 0.000 0.807 162 A HN 0.316 nan 8.150 nan 0.000 0.453 163 L N 1.121 122.320 121.223 -0.039 0.000 2.536 163 L HA 0.312 4.652 4.340 -0.000 0.000 0.242 163 L C -0.853 176.012 176.870 -0.008 0.000 1.280 163 L CA -0.350 54.482 54.840 -0.013 0.000 1.221 163 L CB -0.250 41.794 42.059 -0.025 0.000 1.449 163 L HN 0.082 nan 8.230 nan 0.000 0.405 164 V N 0.000 119.916 119.914 0.003 0.000 2.409 164 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 164 V CA 0.000 62.301 62.300 0.001 0.000 1.235 164 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 164 V HN 0.000 nan 8.190 nan 0.000 0.556