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 1hnz_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQEAREGA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 V N 5.858 125.772 119.914 0.001 0.000 2.644 2 V HA 0.233 4.353 4.120 -0.000 0.000 0.305 2 V C -0.487 175.585 176.094 -0.037 0.000 1.053 2 V CA 1.140 63.420 62.300 -0.033 0.000 1.186 2 V CB 0.535 32.338 31.823 -0.034 0.000 0.895 2 V HN 0.957 nan 8.190 nan 0.000 0.490 3 K N 5.854 126.214 120.400 -0.066 0.000 2.409 3 K HA 0.664 4.984 4.320 -0.000 0.000 0.252 3 K C -1.274 175.274 176.600 -0.088 0.000 1.036 3 K CA -0.925 55.334 56.287 -0.047 0.000 0.871 3 K CB 2.357 34.845 32.500 -0.019 0.000 1.374 3 K HN 0.582 nan 8.250 nan 0.000 0.459 4 I N 2.479 123.020 120.570 -0.049 0.000 2.382 4 I HA 0.420 4.590 4.170 -0.000 0.000 0.286 4 I C -0.301 175.805 176.117 -0.019 0.000 1.002 4 I CA -0.515 60.749 61.300 -0.060 0.000 1.135 4 I CB 1.285 39.272 38.000 -0.021 0.000 1.288 4 I HN 0.615 nan 8.210 nan 0.000 0.448 5 R N 4.474 124.966 120.500 -0.014 0.000 2.762 5 R HA 0.629 4.969 4.340 -0.000 0.000 0.271 5 R C -2.046 174.295 176.300 0.068 0.000 1.038 5 R CA -1.016 55.100 56.100 0.027 0.000 0.906 5 R CB 1.029 31.350 30.300 0.034 0.000 1.259 5 R HN 0.208 nan 8.270 nan 0.000 0.457 6 L N 0.876 122.171 121.223 0.121 0.000 2.399 6 L HA 0.673 5.013 4.340 -0.000 0.000 0.266 6 L C -0.181 176.874 176.870 0.309 0.000 1.114 6 L CA 0.041 55.034 54.840 0.255 0.000 0.804 6 L CB 1.512 43.724 42.059 0.256 0.000 1.146 6 L HN 0.856 nan 8.230 nan 0.000 0.451 7 A N 2.758 125.806 122.820 0.380 0.000 2.353 7 A HA 0.582 4.902 4.320 -0.000 0.000 0.299 7 A C -0.345 177.342 177.584 0.172 0.000 1.089 7 A CA -0.797 51.400 52.037 0.267 0.000 0.736 7 A CB 0.859 20.057 19.000 0.331 0.000 1.195 7 A HN 0.517 nan 8.150 nan 0.000 0.447 8 R N 1.414 121.868 120.500 -0.076 0.000 2.538 8 R HA 0.211 4.551 4.340 -0.000 0.000 0.282 8 R C -0.840 175.232 176.300 -0.379 0.000 1.009 8 R CA 0.666 56.561 56.100 -0.342 0.000 1.063 8 R CB -0.049 30.087 30.300 -0.273 0.000 0.945 8 R HN 0.787 nan 8.270 nan 0.000 0.414 9 F N -0.114 119.712 119.950 -0.207 0.000 2.995 9 F HA 0.157 4.684 4.527 -0.000 0.000 0.382 9 F C 1.584 177.334 175.800 -0.084 0.000 1.019 9 F CA 0.253 58.200 58.000 -0.088 0.000 1.078 9 F CB 0.197 39.187 39.000 -0.017 0.000 1.192 9 F HN 0.694 nan 8.300 nan 0.000 0.553 10 G N 0.624 109.462 108.800 0.064 0.000 2.620 10 G HA2 0.277 4.237 3.960 -0.000 0.000 0.180 10 G HA3 0.277 4.237 3.960 -0.000 0.000 0.180 10 G C 0.156 175.070 174.900 0.023 0.000 1.545 10 G CA 1.190 46.354 45.100 0.107 0.000 0.866 10 G HN 0.513 nan 8.290 nan 0.000 0.432 11 S N -3.102 112.601 115.700 0.004 0.000 2.701 11 S HA 0.266 4.736 4.470 -0.000 0.000 0.267 11 S C -0.924 173.652 174.600 -0.040 0.000 1.034 11 S CA -0.594 57.590 58.200 -0.026 0.000 0.867 11 S CB 0.812 64.005 63.200 -0.012 0.000 1.123 11 S HN 0.556 nan 8.310 nan 0.000 0.470 12 K N 1.020 121.373 120.400 -0.078 0.000 2.477 12 K HA -0.065 4.255 4.320 -0.000 0.000 0.275 12 K C 0.211 176.759 176.600 -0.087 0.000 1.054 12 K CA 1.117 57.301 56.287 -0.171 0.000 1.135 12 K CB -0.338 32.054 32.500 -0.180 0.000 0.854 12 K HN 0.741 nan 8.250 nan 0.000 0.484 13 H N -0.165 118.905 119.070 0.001 0.000 3.904 13 H HA -0.240 4.316 4.556 -0.000 0.000 0.189 13 H C -0.203 175.132 175.328 0.011 0.000 0.960 13 H CA 1.547 57.597 56.048 0.004 0.000 1.226 13 H CB -1.011 28.753 29.762 0.002 0.000 1.078 13 H HN 0.640 nan 8.280 nan 0.000 0.347 14 N N 1.251 120.018 118.700 0.111 0.000 2.813 14 N HA 0.182 4.922 4.740 -0.000 0.000 0.282 14 N C -2.850 172.748 175.510 0.147 0.000 1.748 14 N CA -1.512 51.612 53.050 0.123 0.000 0.860 14 N CB 0.939 39.504 38.487 0.130 0.000 1.204 14 N HN 0.055 nan 8.380 nan 0.000 0.490 15 P HA 0.218 nan 4.420 nan 0.000 0.280 15 P C -1.091 176.166 177.300 -0.071 0.000 1.244 15 P CA 0.052 63.133 63.100 -0.033 0.000 0.784 15 P CB 1.060 32.715 31.700 -0.075 0.000 0.913 16 H N 1.166 120.121 119.070 -0.191 0.000 2.782 16 H HA 0.448 5.004 4.556 -0.000 0.000 0.347 16 H C -0.559 174.704 175.328 -0.109 0.000 1.038 16 H CA -0.098 55.914 56.048 -0.059 0.000 1.255 16 H CB 0.804 30.569 29.762 0.005 0.000 1.623 16 H HN 0.302 nan 8.280 nan 0.000 0.525 17 Y N 0.983 121.384 120.300 0.168 0.000 2.488 17 Y HA 0.553 5.102 4.550 -0.000 0.000 0.325 17 Y C 0.433 176.506 175.900 0.288 0.000 1.204 17 Y CA -0.854 57.392 58.100 0.243 0.000 1.229 17 Y CB 1.324 39.907 38.460 0.206 0.000 1.274 17 Y HN 0.332 nan 8.280 nan 0.000 0.493 18 R N 2.002 122.761 120.500 0.432 0.000 2.407 18 R HA 0.388 4.728 4.340 -0.000 0.000 0.298 18 R C -1.380 175.007 176.300 0.146 0.000 1.166 18 R CA -0.569 55.678 56.100 0.244 0.000 1.006 18 R CB 0.769 31.147 30.300 0.130 0.000 1.145 18 R HN 0.601 nan 8.270 nan 0.000 0.538 19 I N 2.922 123.569 120.570 0.129 0.000 2.742 19 I HA -0.043 4.127 4.170 -0.000 0.000 0.287 19 I C 0.215 176.288 176.117 -0.073 0.000 1.186 19 I CA 0.780 62.104 61.300 0.041 0.000 1.417 19 I CB 0.532 38.539 38.000 0.012 0.000 1.377 19 I HN 0.223 nan 8.210 nan 0.000 0.556 20 V N 7.153 127.000 119.914 -0.112 0.000 3.077 20 V HA 0.428 4.548 4.120 -0.000 0.000 0.299 20 V C -0.538 175.422 176.094 -0.224 0.000 1.276 20 V CA -0.684 61.471 62.300 -0.242 0.000 0.993 20 V CB 2.505 34.039 31.823 -0.482 0.000 1.076 20 V HN 0.318 nan 8.190 nan 0.000 0.434 21 V N 4.119 123.830 119.914 -0.339 0.000 3.003 21 V HA 0.815 4.934 4.120 -0.000 0.000 0.305 21 V C 0.405 176.320 176.094 -0.299 0.000 1.078 21 V CA 0.832 62.842 62.300 -0.484 0.000 1.083 21 V CB 1.495 32.632 31.823 -1.143 0.000 1.039 21 V HN 1.202 nan 8.190 nan 0.000 0.481 22 T N 1.119 115.524 114.554 -0.249 0.000 2.800 22 T HA 0.108 4.458 4.350 -0.000 0.000 0.327 22 T C -1.718 172.932 174.700 -0.084 0.000 1.838 22 T CA -0.679 61.359 62.100 -0.102 0.000 1.024 22 T CB 1.387 70.259 68.868 0.006 0.000 1.755 22 T HN 0.906 nan 8.240 nan 0.000 0.507 23 D N 0.944 121.322 120.400 -0.036 0.000 2.339 23 D HA 0.461 5.101 4.640 -0.000 0.000 0.245 23 D C 1.442 177.737 176.300 -0.009 0.000 1.115 23 D CA 0.383 54.370 54.000 -0.020 0.000 0.917 23 D CB 1.776 42.575 40.800 -0.002 0.000 1.192 23 D HN 0.710 nan 8.370 nan 0.000 0.428 24 A N 4.412 127.229 122.820 -0.005 0.000 1.978 24 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 24 A C 2.024 179.612 177.584 0.007 0.000 1.170 24 A CA 1.232 53.270 52.037 0.002 0.000 0.636 24 A CB -0.221 18.781 19.000 0.004 0.000 0.810 24 A HN 0.702 nan 8.150 nan 0.000 0.448 25 R N -0.889 119.615 120.500 0.007 0.000 2.236 25 R HA 0.085 4.425 4.340 -0.000 0.000 0.208 25 R C 0.726 177.032 176.300 0.009 0.000 1.036 25 R CA -0.030 56.074 56.100 0.008 0.000 1.001 25 R CB -0.053 30.251 30.300 0.007 0.000 0.896 25 R HN 0.291 nan 8.270 nan 0.000 0.464 26 R N 2.167 122.674 120.500 0.012 0.000 2.863 26 R HA 0.052 4.392 4.340 -0.000 0.000 0.273 26 R C 0.291 176.599 176.300 0.014 0.000 1.057 26 R CA 0.353 56.462 56.100 0.015 0.000 1.191 26 R CB 0.347 30.662 30.300 0.026 0.000 1.104 26 R HN 0.101 nan 8.270 nan 0.000 0.519 27 K N 1.097 121.502 120.400 0.008 0.000 2.149 27 K HA 0.008 4.328 4.320 -0.000 0.000 0.245 27 K C 1.468 178.076 176.600 0.014 0.000 1.024 27 K CA -0.078 56.210 56.287 0.002 0.000 0.899 27 K CB 0.427 32.918 32.500 -0.014 0.000 1.038 27 K HN 0.541 nan 8.250 nan 0.000 0.496 28 R N 0.009 120.515 120.500 0.010 0.000 2.235 28 R HA -0.059 4.280 4.340 -0.000 0.000 0.213 28 R C -0.099 176.213 176.300 0.021 0.000 1.059 28 R CA 1.346 57.465 56.100 0.031 0.000 0.997 28 R CB 0.052 30.375 30.300 0.039 0.000 0.884 28 R HN 0.460 nan 8.270 nan 0.000 0.462 29 D N 0.556 120.933 120.400 -0.038 0.000 2.395 29 D HA 0.169 4.809 4.640 -0.000 0.000 0.213 29 D C 0.558 176.827 176.300 -0.052 0.000 1.110 29 D CA 0.260 54.193 54.000 -0.113 0.000 0.835 29 D CB 0.818 41.470 40.800 -0.246 0.000 0.965 29 D HN 0.390 nan 8.370 nan 0.000 0.505 30 G N 0.316 109.115 108.800 -0.003 0.000 2.553 30 G HA2 0.076 4.036 3.960 -0.000 0.000 0.278 30 G HA3 0.076 4.036 3.960 -0.000 0.000 0.278 30 G C 0.035 174.931 174.900 -0.006 0.000 1.349 30 G CA -0.664 44.430 45.100 -0.009 0.000 1.037 30 G HN 0.041 nan 8.290 nan 0.000 0.508 31 K N 0.246 120.618 120.400 -0.047 0.000 2.430 31 K HA 0.097 4.417 4.320 -0.000 0.000 0.280 31 K C -0.532 176.059 176.600 -0.016 0.000 1.063 31 K CA -0.014 56.207 56.287 -0.109 0.000 1.071 31 K CB -0.224 32.230 32.500 -0.076 0.000 0.899 31 K HN 0.496 nan 8.250 nan 0.000 0.473 32 Y N 2.142 122.464 120.300 0.037 0.000 2.419 32 Y HA 0.345 4.895 4.550 -0.000 0.000 0.328 32 Y C 0.927 176.819 175.900 -0.013 0.000 1.162 32 Y CA -1.380 56.725 58.100 0.008 0.000 1.174 32 Y CB 0.698 39.179 38.460 0.035 0.000 1.228 32 Y HN 0.358 nan 8.280 nan 0.000 0.473 33 I N 0.459 121.146 120.570 0.195 0.000 2.394 33 I HA -0.113 4.057 4.170 -0.000 0.000 0.251 33 I C 0.392 176.600 176.117 0.152 0.000 1.136 33 I CA 1.525 62.874 61.300 0.082 0.000 1.425 33 I CB 0.019 37.927 38.000 -0.154 0.000 1.079 33 I HN 0.813 nan 8.210 nan 0.000 0.425 34 E N 1.020 121.296 120.200 0.127 0.000 3.287 34 E HA 0.079 4.429 4.350 -0.000 0.000 0.355 34 E C -0.908 175.635 176.600 -0.095 0.000 1.027 34 E CA -0.537 55.938 56.400 0.126 0.000 0.840 34 E CB 0.930 30.762 29.700 0.221 0.000 1.273 34 E HN -0.001 nan 8.360 nan 0.000 0.458 35 K N 5.178 125.491 120.400 -0.146 0.000 2.368 35 K HA 0.230 4.550 4.320 -0.000 0.000 0.282 35 K C 0.655 177.209 176.600 -0.077 0.000 1.035 35 K CA 0.033 56.145 56.287 -0.292 0.000 0.973 35 K CB 0.319 32.693 32.500 -0.209 0.000 0.957 35 K HN 0.547 nan 8.250 nan 0.000 0.474 36 I N 0.711 121.235 120.570 -0.077 0.000 3.658 36 I HA 0.473 4.643 4.170 -0.000 0.000 0.328 36 I C 0.035 176.126 176.117 -0.043 0.000 1.567 36 I CA -0.633 60.663 61.300 -0.007 0.000 1.078 36 I CB 0.934 38.962 38.000 0.047 0.000 1.267 36 I HN 0.683 nan 8.210 nan 0.000 0.495 37 G N 1.346 110.117 108.800 -0.048 0.000 2.337 37 G HA2 0.272 4.232 3.960 -0.000 0.000 0.310 37 G HA3 0.272 4.232 3.960 -0.000 0.000 0.310 37 G C -1.610 173.300 174.900 0.016 0.000 1.534 37 G CA -0.588 44.453 45.100 -0.099 0.000 0.982 37 G HN 0.370 nan 8.290 nan 0.000 0.672 38 Y N -0.909 119.431 120.300 0.067 0.000 2.659 38 Y HA 0.923 5.473 4.550 -0.000 0.000 0.333 38 Y C -0.899 175.159 175.900 0.263 0.000 1.064 38 Y CA -2.580 55.607 58.100 0.146 0.000 1.141 38 Y CB 1.892 40.422 38.460 0.116 0.000 1.316 38 Y HN 1.309 nan 8.280 nan 0.000 0.509 39 Y N 1.245 121.813 120.300 0.447 0.000 2.348 39 Y HA 0.344 4.894 4.550 -0.000 0.000 0.321 39 Y C -2.110 174.021 175.900 0.386 0.000 1.163 39 Y CA -2.181 56.137 58.100 0.364 0.000 1.070 39 Y CB 1.630 40.228 38.460 0.229 0.000 1.250 39 Y HN 0.839 nan 8.280 nan 0.000 0.425 40 D N 8.803 129.374 120.400 0.284 0.000 2.499 40 D HA 0.415 5.055 4.640 -0.000 0.000 0.225 40 D C -2.099 174.039 176.300 -0.269 0.000 1.124 40 D CA -2.582 51.341 54.000 -0.128 0.000 0.938 40 D CB 1.533 42.359 40.800 0.045 0.000 1.014 40 D HN 0.353 nan 8.370 nan 0.000 0.517 41 P HA -0.170 nan 4.420 nan 0.000 0.219 41 P C 0.517 177.685 177.300 -0.221 0.000 1.147 41 P CA 1.169 63.987 63.100 -0.469 0.000 0.821 41 P CB 0.170 31.674 31.700 -0.326 0.000 0.771 42 R N -1.484 118.867 120.500 -0.249 0.000 2.468 42 R HA 0.172 4.512 4.340 -0.000 0.000 0.280 42 R C 0.083 176.199 176.300 -0.306 0.000 0.963 42 R CA -0.354 55.607 56.100 -0.231 0.000 1.083 42 R CB -0.023 30.184 30.300 -0.154 0.000 1.200 42 R HN -0.029 nan 8.270 nan 0.000 0.541 43 K N 0.982 121.118 120.400 -0.440 0.000 3.356 43 K HA -0.172 4.148 4.320 -0.000 0.000 0.270 43 K C 0.669 177.134 176.600 -0.225 0.000 0.901 43 K CA 1.317 57.241 56.287 -0.604 0.000 0.688 43 K CB -1.996 29.766 32.500 -1.231 0.000 1.460 43 K HN 0.425 nan 8.250 nan 0.000 0.458 44 T N -2.978 111.530 114.554 -0.076 0.000 3.194 44 T HA 0.055 4.404 4.350 -0.000 0.000 0.251 44 T C 0.543 175.276 174.700 0.055 0.000 1.132 44 T CA 0.410 62.504 62.100 -0.010 0.000 1.028 44 T CB -0.297 68.586 68.868 0.024 0.000 0.976 44 T HN 0.470 nan 8.240 nan 0.000 0.535 45 T N -1.828 112.791 114.554 0.108 0.000 2.932 45 T HA 0.464 4.814 4.350 -0.000 0.000 0.318 45 T C -2.528 172.338 174.700 0.278 0.000 1.265 45 T CA -1.447 60.752 62.100 0.166 0.000 1.036 45 T CB 2.098 71.073 68.868 0.178 0.000 1.209 45 T HN -0.269 nan 8.240 nan 0.000 0.484 46 P HA -0.118 nan 4.420 nan 0.000 0.217 46 P C 0.115 177.608 177.300 0.322 0.000 1.148 46 P CA 1.284 64.540 63.100 0.260 0.000 0.834 46 P CB -0.006 31.786 31.700 0.153 0.000 0.783 47 D N 0.104 120.671 120.400 0.279 0.000 2.454 47 D HA 0.070 4.710 4.640 -0.000 0.000 0.225 47 D C -0.002 176.518 176.300 0.367 0.000 1.081 47 D CA -0.983 53.145 54.000 0.214 0.000 0.864 47 D CB -0.041 40.869 40.800 0.184 0.000 1.040 47 D HN 0.241 nan 8.370 nan 0.000 0.517 48 W N 4.491 125.915 121.300 0.207 0.000 1.887 48 W HA 0.473 5.133 4.660 -0.000 0.000 0.324 48 W C -1.183 175.519 176.519 0.306 0.000 0.892 48 W CA -0.899 56.610 57.345 0.273 0.000 2.330 48 W CB -0.448 29.129 29.460 0.194 0.000 1.197 48 W HN 0.238 nan 8.180 nan 0.000 0.547 49 L N 2.189 123.378 121.223 -0.056 0.000 3.390 49 L HA 0.255 4.595 4.340 -0.000 0.000 0.223 49 L C -0.698 175.907 176.870 -0.441 0.000 0.985 49 L CA -0.347 54.339 54.840 -0.256 0.000 1.289 49 L CB 0.140 41.945 42.059 -0.423 0.000 1.682 49 L HN 0.096 nan 8.230 nan 0.000 0.675 50 K N 2.380 122.345 120.400 -0.725 0.000 2.106 50 K HA 0.808 5.128 4.320 -0.000 0.000 0.246 50 K C -0.714 175.620 176.600 -0.443 0.000 0.987 50 K CA -0.411 55.538 56.287 -0.564 0.000 0.904 50 K CB 1.961 34.062 32.500 -0.665 0.000 1.071 50 K HN 0.309 nan 8.250 nan 0.000 0.453 51 V N 0.495 120.241 119.914 -0.280 0.000 3.151 51 V HA -0.006 4.114 4.120 -0.000 0.000 0.235 51 V C -0.753 175.261 176.094 -0.134 0.000 1.501 51 V CA 0.745 62.922 62.300 -0.205 0.000 1.211 51 V CB -0.205 31.504 31.823 -0.189 0.000 1.049 51 V HN 1.161 nan 8.190 nan 0.000 0.455 52 D N 0.675 121.005 120.400 -0.117 0.000 2.872 52 D HA -0.161 4.479 4.640 -0.000 0.000 0.248 52 D C 0.845 177.107 176.300 -0.063 0.000 1.104 52 D CA 0.738 54.696 54.000 -0.071 0.000 0.784 52 D CB -0.854 39.922 40.800 -0.040 0.000 1.036 52 D HN 0.579 nan 8.370 nan 0.000 0.426 53 V N -0.270 119.590 119.914 -0.089 0.000 2.688 53 V HA -0.255 3.865 4.120 -0.000 0.000 0.256 53 V C 2.132 178.185 176.094 -0.068 0.000 1.084 53 V CA 2.326 64.564 62.300 -0.103 0.000 1.103 53 V CB -0.415 31.335 31.823 -0.121 0.000 0.688 53 V HN 0.526 nan 8.190 nan 0.000 0.480 54 E N 1.743 121.914 120.200 -0.049 0.000 2.033 54 E HA -0.258 4.092 4.350 -0.000 0.000 0.199 54 E C 2.323 178.917 176.600 -0.010 0.000 1.011 54 E CA 2.331 58.711 56.400 -0.034 0.000 0.815 54 E CB -0.482 29.198 29.700 -0.034 0.000 0.755 54 E HN 0.601 nan 8.360 nan 0.000 0.451 55 R N 0.051 120.561 120.500 0.017 0.000 2.062 55 R HA 0.075 4.415 4.340 -0.000 0.000 0.229 55 R C 2.421 178.806 176.300 0.142 0.000 1.128 55 R CA 0.968 57.117 56.100 0.082 0.000 0.960 55 R CB -0.921 29.461 30.300 0.137 0.000 0.855 55 R HN 0.328 nan 8.270 nan 0.000 0.432 56 A N 2.043 124.922 122.820 0.098 0.000 1.882 56 A HA -0.303 4.017 4.320 -0.000 0.000 0.220 56 A C 2.223 179.836 177.584 0.049 0.000 1.253 56 A CA 2.194 54.278 52.037 0.078 0.000 0.664 56 A CB -0.768 18.192 19.000 -0.066 0.000 0.838 56 A HN 0.321 nan 8.150 nan 0.000 0.460 57 R N -2.223 118.263 120.500 -0.024 0.000 2.134 57 R HA -0.264 4.076 4.340 -0.000 0.000 0.248 57 R C 2.216 178.514 176.300 -0.004 0.000 1.143 57 R CA 2.142 58.225 56.100 -0.030 0.000 0.957 57 R CB -0.787 29.494 30.300 -0.033 0.000 0.867 57 R HN 0.796 nan 8.270 nan 0.000 0.441 58 Y N -0.040 120.189 120.300 -0.118 0.000 2.128 58 Y HA -0.314 4.236 4.550 -0.000 0.000 0.284 58 Y C 1.986 177.735 175.900 -0.252 0.000 1.154 58 Y CA 1.690 59.651 58.100 -0.231 0.000 1.149 58 Y CB -0.382 37.849 38.460 -0.381 0.000 0.976 58 Y HN 0.094 nan 8.280 nan 0.000 0.505 59 W N 0.504 121.629 121.300 -0.293 0.000 2.355 59 W HA -0.198 4.462 4.660 -0.000 0.000 0.309 59 W C 2.297 178.656 176.519 -0.266 0.000 1.206 59 W CA 1.395 58.518 57.345 -0.370 0.000 1.284 59 W CB -0.541 28.848 29.460 -0.119 0.000 1.145 59 W HN 0.069 nan 8.180 nan 0.000 0.502 60 L N -0.046 121.215 121.223 0.063 0.000 2.079 60 L HA -0.280 4.059 4.340 -0.000 0.000 0.210 60 L C 2.675 179.528 176.870 -0.029 0.000 1.081 60 L CA 1.544 56.411 54.840 0.045 0.000 0.752 60 L CB -1.242 40.856 42.059 0.066 0.000 0.896 60 L HN 0.011 nan 8.230 nan 0.000 0.433 61 S N 0.175 115.808 115.700 -0.112 0.000 2.420 61 S HA -0.135 4.335 4.470 -0.000 0.000 0.237 61 S C 1.335 175.840 174.600 -0.158 0.000 1.023 61 S CA 1.519 59.642 58.200 -0.129 0.000 0.991 61 S CB -0.222 62.888 63.200 -0.151 0.000 0.792 61 S HN 0.337 nan 8.310 nan 0.000 0.488 62 V N -2.808 116.967 119.914 -0.231 0.000 2.915 62 V HA 0.777 4.897 4.120 -0.000 0.000 0.364 62 V C 1.038 177.117 176.094 -0.024 0.000 1.354 62 V CA -0.056 62.154 62.300 -0.150 0.000 1.213 62 V CB -0.601 31.064 31.823 -0.264 0.000 1.268 62 V HN 0.580 nan 8.190 nan 0.000 0.557 63 G N -0.076 108.727 108.800 0.005 0.000 2.179 63 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.220 63 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.220 63 G C 0.492 175.428 174.900 0.061 0.000 0.990 63 G CA 0.030 45.152 45.100 0.037 0.000 0.646 63 G HN 1.750 nan 8.290 nan 0.000 0.517 64 A N -0.268 122.609 122.820 0.096 0.000 2.546 64 A HA 0.565 4.885 4.320 -0.000 0.000 0.243 64 A C 0.421 178.043 177.584 0.064 0.000 1.063 64 A CA 1.171 53.263 52.037 0.091 0.000 0.757 64 A CB 0.489 19.585 19.000 0.160 0.000 0.991 64 A HN 0.791 nan 8.150 nan 0.000 0.503 65 Q N 2.895 122.718 119.800 0.038 0.000 2.401 65 Q HA 0.383 4.723 4.340 -0.000 0.000 0.260 65 Q C -2.583 173.437 176.000 0.034 0.000 1.034 65 Q CA -2.110 53.716 55.803 0.039 0.000 0.737 65 Q CB 1.836 30.589 28.738 0.024 0.000 1.227 65 Q HN 0.564 nan 8.270 nan 0.000 0.488 66 P HA 0.009 nan 4.420 nan 0.000 0.268 66 P C -0.384 176.936 177.300 0.035 0.000 1.205 66 P CA -0.083 63.050 63.100 0.055 0.000 0.771 66 P CB 1.036 32.805 31.700 0.114 0.000 0.858 67 T N 2.068 116.637 114.554 0.025 0.000 2.748 67 T HA 0.004 4.354 4.350 -0.000 0.000 0.304 67 T C 1.295 176.002 174.700 0.013 0.000 1.041 67 T CA 0.040 62.149 62.100 0.016 0.000 1.033 67 T CB 0.122 68.999 68.868 0.015 0.000 0.995 67 T HN 0.408 nan 8.240 nan 0.000 0.536 68 D N 0.974 121.375 120.400 0.003 0.000 2.077 68 D HA -0.062 4.578 4.640 -0.000 0.000 0.196 68 D C 2.280 178.576 176.300 -0.007 0.000 0.986 68 D CA 1.394 55.391 54.000 -0.005 0.000 0.829 68 D CB -0.661 40.133 40.800 -0.011 0.000 0.983 68 D HN 0.496 nan 8.370 nan 0.000 0.453 69 T N 0.814 115.361 114.554 -0.013 0.000 2.897 69 T HA -0.117 4.233 4.350 -0.000 0.000 0.271 69 T C 1.824 176.500 174.700 -0.039 0.000 1.084 69 T CA 1.231 63.313 62.100 -0.030 0.000 1.123 69 T CB -0.136 68.710 68.868 -0.036 0.000 0.865 69 T HN 0.190 nan 8.240 nan 0.000 0.496 70 A N 1.491 124.305 122.820 -0.011 0.000 1.898 70 A HA 0.029 4.349 4.320 -0.000 0.000 0.214 70 A C 2.285 179.885 177.584 0.027 0.000 1.183 70 A CA 1.274 53.310 52.037 -0.002 0.000 0.622 70 A CB -0.470 18.540 19.000 0.017 0.000 0.824 70 A HN 0.401 nan 8.150 nan 0.000 0.444 71 R N -0.162 120.379 120.500 0.069 0.000 2.092 71 R HA -0.124 4.216 4.340 -0.000 0.000 0.231 71 R C 2.406 178.803 176.300 0.162 0.000 1.119 71 R CA 1.423 57.630 56.100 0.179 0.000 0.970 71 R CB -0.320 30.046 30.300 0.110 0.000 0.864 71 R HN 0.552 nan 8.270 nan 0.000 0.440 72 R N 0.735 121.261 120.500 0.043 0.000 2.083 72 R HA -0.145 4.195 4.340 -0.000 0.000 0.237 72 R C 2.139 178.425 176.300 -0.023 0.000 1.137 72 R CA 1.687 57.791 56.100 0.007 0.000 0.951 72 R CB -0.363 29.919 30.300 -0.030 0.000 0.851 72 R HN 0.305 nan 8.270 nan 0.000 0.434 73 L N 0.673 121.842 121.223 -0.090 0.000 2.072 73 L HA -0.139 4.201 4.340 -0.000 0.000 0.205 73 L C 2.599 179.399 176.870 -0.116 0.000 1.079 73 L CA 0.844 55.577 54.840 -0.177 0.000 0.752 73 L CB -0.409 41.479 42.059 -0.284 0.000 0.906 73 L HN 0.264 nan 8.230 nan 0.000 0.436 74 L N -0.308 120.882 121.223 -0.054 0.000 2.042 74 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 74 L C 2.820 179.646 176.870 -0.074 0.000 1.076 74 L CA 1.499 56.276 54.840 -0.105 0.000 0.749 74 L CB -0.676 41.309 42.059 -0.123 0.000 0.893 74 L HN 0.336 nan 8.230 nan 0.000 0.432 75 R N 0.082 120.697 120.500 0.191 0.000 2.083 75 R HA -0.220 4.120 4.340 -0.000 0.000 0.237 75 R C 2.355 178.698 176.300 0.071 0.000 1.137 75 R CA 1.649 57.932 56.100 0.304 0.000 0.951 75 R CB -0.194 30.266 30.300 0.267 0.000 0.851 75 R HN 0.387 nan 8.270 nan 0.000 0.434 76 Q N -0.604 119.193 119.800 -0.005 0.000 2.152 76 Q HA -0.162 4.178 4.340 -0.000 0.000 0.206 76 Q C 1.754 177.692 176.000 -0.103 0.000 0.985 76 Q CA 1.727 57.491 55.803 -0.065 0.000 0.863 76 Q CB -0.063 28.604 28.738 -0.118 0.000 0.904 76 Q HN 0.499 nan 8.270 nan 0.000 0.422 77 A N -0.582 122.159 122.820 -0.130 0.000 2.206 77 A HA 0.185 4.505 4.320 -0.000 0.000 0.211 77 A C 1.342 178.853 177.584 -0.121 0.000 1.158 77 A CA 0.955 52.901 52.037 -0.152 0.000 0.761 77 A CB -0.255 18.637 19.000 -0.180 0.000 0.801 77 A HN 0.503 nan 8.150 nan 0.000 0.473 78 G N -1.485 107.262 108.800 -0.088 0.000 2.160 78 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.244 78 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.244 78 G C 0.766 175.593 174.900 -0.122 0.000 1.022 78 G CA 0.354 45.418 45.100 -0.060 0.000 0.741 78 G HN 0.630 nan 8.290 nan 0.000 0.508 79 V N -1.026 118.734 119.914 -0.256 0.000 2.594 79 V HA -0.077 4.043 4.120 -0.000 0.000 0.253 79 V C 2.210 177.993 176.094 -0.517 0.000 1.069 79 V CA 2.440 64.459 62.300 -0.469 0.000 1.082 79 V CB -0.539 30.815 31.823 -0.782 0.000 0.680 79 V HN 0.518 nan 8.190 nan 0.000 0.469 80 F N -1.005 118.929 119.950 -0.027 0.000 2.731 80 F HA 0.288 4.815 4.527 -0.000 0.000 0.298 80 F C 1.358 177.146 175.800 -0.020 0.000 1.106 80 F CA -0.406 57.582 58.000 -0.021 0.000 1.329 80 F CB 0.080 39.066 39.000 -0.022 0.000 1.100 80 F HN -0.112 nan 8.300 nan 0.000 0.592 81 R N 3.151 123.723 120.500 0.119 0.000 2.473 81 R HA -0.042 4.298 4.340 -0.000 0.000 0.315 81 R C 0.749 177.076 176.300 0.045 0.000 0.972 81 R CA 0.246 56.386 56.100 0.067 0.000 1.047 81 R CB 0.317 30.634 30.300 0.029 0.000 0.932 81 R HN 0.451 nan 8.270 nan 0.000 0.411 82 Q N 2.552 122.379 119.800 0.045 0.000 2.198 82 Q HA 0.086 4.426 4.340 -0.000 0.000 0.209 82 Q C -0.614 175.396 176.000 0.017 0.000 0.848 82 Q CA -0.501 55.321 55.803 0.031 0.000 0.974 82 Q CB 0.504 29.266 28.738 0.039 0.000 1.115 82 Q HN 0.499 nan 8.270 nan 0.000 0.494 83 E N 1.666 121.874 120.200 0.013 0.000 1.517 83 E HA -0.189 4.161 4.350 -0.000 0.000 0.274 83 E C 0.266 176.868 176.600 0.004 0.000 0.503 83 E CA 0.883 57.287 56.400 0.007 0.000 0.958 83 E CB -0.404 29.298 29.700 0.003 0.000 0.809 83 E HN 0.572 nan 8.360 nan 0.000 0.336 84 A N 3.049 125.872 122.820 0.005 0.000 2.390 84 A HA 0.067 4.387 4.320 -0.000 0.000 0.232 84 A C 0.852 178.437 177.584 0.002 0.000 1.233 84 A CA 0.021 52.060 52.037 0.003 0.000 0.907 84 A CB 0.126 19.129 19.000 0.005 0.000 0.967 84 A HN 0.574 nan 8.150 nan 0.000 0.512 85 R N -0.417 120.084 120.500 0.002 0.000 3.484 85 R HA -0.265 4.075 4.340 -0.000 0.000 0.260 85 R C 0.754 177.054 176.300 0.001 0.000 1.053 85 R CA 0.916 57.016 56.100 0.001 0.000 0.703 85 R CB -1.710 28.590 30.300 0.000 0.000 1.089 85 R HN 0.551 nan 8.270 nan 0.000 0.459 86 E N 0.818 121.019 120.200 0.002 0.000 2.028 86 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 86 E C 2.109 178.709 176.600 0.000 0.000 0.988 86 E CA 1.792 58.193 56.400 0.001 0.000 0.799 86 E CB -0.396 29.305 29.700 0.002 0.000 0.755 86 E HN 0.428 nan 8.360 nan 0.000 0.447 87 G N 0.763 109.564 108.800 0.000 0.000 2.701 87 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.215 87 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.215 87 G C 0.760 175.659 174.900 -0.000 0.000 1.297 87 G CA 1.330 46.430 45.100 -0.000 0.000 0.807 87 G HN 0.518 nan 8.290 nan 0.000 0.608 88 A N 0.000 122.820 122.820 -0.000 0.000 2.254 88 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 88 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 88 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 88 A HN 0.000 nan 8.150 nan 0.000 0.486