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 3l5u_1_C DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPDGFLS ELTQQLAQAT GKPPQYIAVH VVPDQLMAFG DATA SEQUENCE GSSEPCALCS LHSIGKIGGA QNRSYSKLLC GLLAERLRIS PDRVYINYYD DATA SEQUENCE MNAANVGWNN STFA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.347 177.300 0.078 0.000 1.155 1 P CA 0.000 63.107 63.100 0.011 0.000 0.800 1 P CB 0.000 31.685 31.700 -0.025 0.000 0.726 2 M N 1.635 121.323 119.600 0.147 0.000 2.149 2 M HA 0.645 5.162 4.480 0.062 0.000 0.342 2 M C -1.743 174.730 176.300 0.287 0.000 1.068 2 M CA -0.628 54.778 55.300 0.177 0.000 0.991 2 M CB 0.804 33.474 32.600 0.117 0.000 1.596 2 M HN 0.406 nan 8.290 nan 0.000 0.439 3 F N 7.015 127.014 119.950 0.082 0.000 2.493 3 F HA 0.623 5.185 4.527 0.059 0.000 0.329 3 F C -1.573 174.277 175.800 0.083 0.000 1.126 3 F CA -0.988 57.053 58.000 0.068 0.000 0.937 3 F CB 1.060 40.063 39.000 0.004 0.000 1.146 3 F HN 0.373 nan 8.300 nan 0.000 0.442 4 I N 7.398 127.574 120.570 -0.658 0.000 2.465 4 I HA 0.430 4.637 4.170 0.062 0.000 0.291 4 I C -0.835 174.800 176.117 -0.804 0.000 1.014 4 I CA -1.001 59.978 61.300 -0.535 0.000 1.093 4 I CB 1.471 39.332 38.000 -0.231 0.000 1.267 4 I HN 0.433 nan 8.210 nan 0.000 0.431 5 V N 3.408 122.989 119.914 -0.556 0.000 2.444 5 V HA 0.601 4.758 4.120 0.062 0.000 0.294 5 V C -0.325 175.656 176.094 -0.188 0.000 1.022 5 V CA -0.688 61.422 62.300 -0.317 0.000 0.850 5 V CB 1.663 33.441 31.823 -0.075 0.000 0.992 5 V HN 0.664 nan 8.190 nan 0.000 0.426 6 N N 2.695 121.316 118.700 -0.132 0.000 2.400 6 N HA 0.625 5.402 4.740 0.062 0.000 0.288 6 N C -0.567 174.928 175.510 -0.025 0.000 1.024 6 N CA -0.213 52.786 53.050 -0.085 0.000 0.894 6 N CB 2.314 40.758 38.487 -0.071 0.000 1.173 6 N HN 0.891 nan 8.380 nan 0.000 0.487 7 T N -0.039 114.504 114.554 -0.017 0.000 2.894 7 T HA 0.195 4.582 4.350 0.062 0.000 0.309 7 T C 0.201 174.897 174.700 -0.007 0.000 1.208 7 T CA -0.709 61.389 62.100 -0.004 0.000 1.016 7 T CB 0.798 69.662 68.868 -0.006 0.000 1.192 7 T HN 0.569 nan 8.240 nan 0.000 0.491 8 N N 2.027 120.725 118.700 -0.003 0.000 2.336 8 N HA 0.075 4.852 4.740 0.062 0.000 0.189 8 N C 0.390 175.891 175.510 -0.016 0.000 1.113 8 N CA -0.033 53.015 53.050 -0.004 0.000 0.858 8 N CB -0.290 38.200 38.487 0.004 0.000 0.970 8 N HN 0.315 nan 8.380 nan 0.000 0.471 9 V N 2.221 122.119 119.914 -0.027 0.000 2.740 9 V HA 0.137 4.294 4.120 0.062 0.000 0.303 9 V C -1.939 174.133 176.094 -0.037 0.000 1.054 9 V CA -1.043 61.233 62.300 -0.040 0.000 1.106 9 V CB 0.575 32.361 31.823 -0.063 0.000 0.957 9 V HN 0.133 nan 8.190 nan 0.000 0.486 10 P HA 0.129 nan 4.420 nan 0.000 0.269 10 P C 0.493 177.774 177.300 -0.032 0.000 1.209 10 P CA -0.331 62.753 63.100 -0.027 0.000 0.776 10 P CB 0.529 32.215 31.700 -0.024 0.000 0.876 11 R N 4.038 124.527 120.500 -0.018 0.000 2.103 11 R HA -0.194 4.183 4.340 0.062 0.000 0.242 11 R C 1.819 178.107 176.300 -0.021 0.000 1.142 11 R CA 2.397 58.489 56.100 -0.013 0.000 0.960 11 R CB -1.567 28.735 30.300 0.003 0.000 0.858 11 R HN 0.497 nan 8.270 nan 0.000 0.439 12 A N -0.752 122.056 122.820 -0.020 0.000 2.125 12 A HA -0.039 4.318 4.320 0.062 0.000 0.219 12 A C 1.924 179.487 177.584 -0.036 0.000 1.156 12 A CA 1.620 53.645 52.037 -0.020 0.000 0.671 12 A CB -0.339 18.652 19.000 -0.015 0.000 0.794 12 A HN 0.416 nan 8.150 nan 0.000 0.459 13 S N -0.710 114.958 115.700 -0.053 0.000 2.593 13 S HA 0.151 4.658 4.470 0.062 0.000 0.217 13 S C 0.394 174.916 174.600 -0.129 0.000 0.966 13 S CA -0.116 58.037 58.200 -0.078 0.000 0.914 13 S CB 0.040 63.193 63.200 -0.079 0.000 0.776 13 S HN 0.227 nan 8.310 nan 0.000 0.523 14 V N 5.450 125.286 119.914 -0.129 0.000 2.427 14 V HA 0.223 4.380 4.120 0.062 0.000 0.268 14 V C -1.909 174.121 176.094 -0.107 0.000 1.046 14 V CA -1.888 60.290 62.300 -0.203 0.000 0.970 14 V CB 0.294 32.040 31.823 -0.128 0.000 1.001 14 V HN 0.216 nan 8.190 nan 0.000 0.476 15 P HA 0.193 nan 4.420 nan 0.000 0.274 15 P C -0.552 176.789 177.300 0.068 0.000 1.231 15 P CA -0.550 62.544 63.100 -0.010 0.000 0.790 15 P CB 0.691 32.390 31.700 -0.001 0.000 0.951 16 D N 0.700 121.135 120.400 0.059 0.000 2.493 16 D HA 0.258 4.935 4.640 0.062 0.000 0.240 16 D C 1.609 177.969 176.300 0.101 0.000 1.142 16 D CA 1.895 55.940 54.000 0.074 0.000 0.872 16 D CB -0.105 40.725 40.800 0.049 0.000 1.173 16 D HN 0.711 nan 8.370 nan 0.000 0.467 17 G N 1.908 110.777 108.800 0.115 0.000 2.194 17 G HA2 -0.351 3.646 3.960 0.062 0.000 0.236 17 G HA3 -0.351 3.646 3.960 0.062 0.000 0.236 17 G C 0.899 175.892 174.900 0.155 0.000 0.987 17 G CA 0.158 45.323 45.100 0.109 0.000 0.635 17 G HN 0.465 nan 8.290 nan 0.000 0.520 18 F N 1.362 121.333 119.950 0.035 0.000 2.075 18 F HA 0.160 4.726 4.527 0.064 0.000 0.297 18 F C 2.567 178.401 175.800 0.057 0.000 1.113 18 F CA 2.172 60.199 58.000 0.044 0.000 1.218 18 F CB -0.426 38.603 39.000 0.048 0.000 0.984 18 F HN 0.193 nan 8.300 nan 0.000 0.472 19 L N -0.879 120.363 121.223 0.032 0.000 2.083 19 L HA -0.241 4.136 4.340 0.062 0.000 0.209 19 L C 2.469 179.298 176.870 -0.067 0.000 1.083 19 L CA 1.478 56.285 54.840 -0.055 0.000 0.752 19 L CB -0.911 41.178 42.059 0.050 0.000 0.899 19 L HN 0.081 nan 8.230 nan 0.000 0.433 20 S N -0.760 114.928 115.700 -0.020 0.000 2.387 20 S HA -0.194 4.313 4.470 0.062 0.000 0.226 20 S C 1.863 176.436 174.600 -0.044 0.000 1.026 20 S CA 1.134 59.324 58.200 -0.016 0.000 0.972 20 S CB -0.057 63.150 63.200 0.012 0.000 0.814 20 S HN 0.428 nan 8.310 nan 0.000 0.477 21 E N 1.223 121.387 120.200 -0.060 0.000 2.047 21 E HA -0.099 4.288 4.350 0.062 0.000 0.191 21 E C 1.950 178.467 176.600 -0.138 0.000 0.987 21 E CA 0.812 57.169 56.400 -0.072 0.000 0.799 21 E CB -0.169 29.512 29.700 -0.032 0.000 0.752 21 E HN 0.395 nan 8.360 nan 0.000 0.449 22 L N 0.511 121.583 121.223 -0.253 0.000 2.042 22 L HA -0.215 4.162 4.340 0.062 0.000 0.210 22 L C 2.686 179.462 176.870 -0.158 0.000 1.076 22 L CA 1.721 56.402 54.840 -0.265 0.000 0.749 22 L CB -0.663 41.197 42.059 -0.332 0.000 0.893 22 L HN 0.242 nan 8.230 nan 0.000 0.432 23 T N -1.223 113.270 114.554 -0.101 0.000 2.708 23 T HA -0.301 4.086 4.350 0.062 0.000 0.266 23 T C 1.835 176.502 174.700 -0.055 0.000 1.037 23 T CA 1.732 63.799 62.100 -0.055 0.000 1.146 23 T CB -0.180 68.674 68.868 -0.023 0.000 0.865 23 T HN 0.377 nan 8.240 nan 0.000 0.435 24 Q N 0.087 119.855 119.800 -0.053 0.000 2.079 24 Q HA -0.128 4.249 4.340 0.062 0.000 0.200 24 Q C 2.369 178.338 176.000 -0.051 0.000 0.974 24 Q CA 1.000 56.779 55.803 -0.040 0.000 0.840 24 Q CB 0.016 28.738 28.738 -0.027 0.000 0.898 24 Q HN 0.366 nan 8.270 nan 0.000 0.430 25 Q N 0.185 119.942 119.800 -0.072 0.000 2.167 25 Q HA -0.076 4.301 4.340 0.062 0.000 0.202 25 Q C 2.177 178.120 176.000 -0.094 0.000 0.970 25 Q CA 0.876 56.635 55.803 -0.074 0.000 0.855 25 Q CB -0.047 28.639 28.738 -0.087 0.000 0.911 25 Q HN 0.455 nan 8.270 nan 0.000 0.438 26 L N 0.001 121.145 121.223 -0.132 0.000 2.109 26 L HA -0.105 4.272 4.340 0.062 0.000 0.207 26 L C 2.408 179.211 176.870 -0.113 0.000 1.086 26 L CA 0.897 55.639 54.840 -0.164 0.000 0.760 26 L CB -0.554 41.392 42.059 -0.187 0.000 0.910 26 L HN 0.100 nan 8.230 nan 0.000 0.437 27 A N -0.284 122.491 122.820 -0.075 0.000 1.902 27 A HA -0.290 4.067 4.320 0.062 0.000 0.217 27 A C 2.205 179.762 177.584 -0.045 0.000 1.181 27 A CA 1.950 53.955 52.037 -0.053 0.000 0.623 27 A CB -0.514 18.468 19.000 -0.029 0.000 0.818 27 A HN 0.396 nan 8.150 nan 0.000 0.443 28 Q N -0.182 119.596 119.800 -0.036 0.000 2.079 28 Q HA 0.001 4.378 4.340 0.062 0.000 0.200 28 Q C 1.997 177.994 176.000 -0.005 0.000 0.974 28 Q CA 2.163 57.954 55.803 -0.021 0.000 0.840 28 Q CB -0.573 28.154 28.738 -0.018 0.000 0.898 28 Q HN 0.542 nan 8.270 nan 0.000 0.430 29 A N -0.674 122.148 122.820 0.003 0.000 1.969 29 A HA -0.101 4.256 4.320 0.062 0.000 0.218 29 A C 2.104 179.767 177.584 0.131 0.000 1.169 29 A CA 1.864 53.950 52.037 0.082 0.000 0.635 29 A CB -0.680 18.392 19.000 0.120 0.000 0.810 29 A HN 0.595 nan 8.150 nan 0.000 0.445 30 T N -5.572 108.997 114.554 0.026 0.000 3.022 30 T HA 0.412 4.799 4.350 0.062 0.000 0.250 30 T C 1.433 176.116 174.700 -0.029 0.000 1.060 30 T CA 1.091 63.200 62.100 0.014 0.000 1.013 30 T CB 0.239 69.058 68.868 -0.083 0.000 0.982 30 T HN 1.624 nan 8.240 nan 0.000 0.508 31 G N 1.872 110.649 108.800 -0.038 0.000 2.168 31 G HA2 -0.236 3.761 3.960 0.062 0.000 0.263 31 G HA3 -0.236 3.761 3.960 0.062 0.000 0.263 31 G C 0.039 174.883 174.900 -0.093 0.000 0.977 31 G CA 0.114 45.182 45.100 -0.053 0.000 0.659 31 G HN 0.573 nan 8.290 nan 0.000 0.533 32 K N 0.729 121.057 120.400 -0.121 0.000 2.185 32 K HA 0.427 4.784 4.320 0.062 0.000 0.271 32 K C -2.312 174.226 176.600 -0.102 0.000 1.013 32 K CA -1.997 54.173 56.287 -0.197 0.000 0.943 32 K CB 0.860 33.211 32.500 -0.248 0.000 0.998 32 K HN 0.050 nan 8.250 nan 0.000 0.468 33 P HA 0.032 nan 4.420 nan 0.000 0.268 33 P C -1.828 175.554 177.300 0.137 0.000 1.205 33 P CA -1.046 62.111 63.100 0.095 0.000 0.771 33 P CB 0.181 32.031 31.700 0.248 0.000 0.858 34 P HA -0.172 nan 4.420 nan 0.000 0.222 34 P C 0.961 178.301 177.300 0.066 0.000 1.147 34 P CA 1.413 64.545 63.100 0.054 0.000 0.790 34 P CB 0.095 31.811 31.700 0.026 0.000 0.780 35 Q N -1.149 118.697 119.800 0.075 0.000 2.291 35 Q HA -0.133 4.244 4.340 0.062 0.000 0.206 35 Q C 1.740 177.697 176.000 -0.072 0.000 0.976 35 Q CA 1.414 57.210 55.803 -0.011 0.000 0.875 35 Q CB -1.051 27.644 28.738 -0.073 0.000 0.927 35 Q HN 0.451 nan 8.270 nan 0.000 0.450 36 Y N -0.623 119.626 120.300 -0.086 0.000 2.517 36 Y HA 0.158 4.775 4.550 0.112 0.000 0.281 36 Y C 0.430 176.271 175.900 -0.098 0.000 1.125 36 Y CA -0.265 57.750 58.100 -0.141 0.000 1.283 36 Y CB 0.510 38.856 38.460 -0.190 0.000 1.042 36 Y HN -0.008 nan 8.280 nan 0.000 0.547 37 I N 0.931 121.554 120.570 0.089 0.000 2.395 37 I HA 0.372 4.579 4.170 0.062 0.000 0.289 37 I C 0.003 176.152 176.117 0.053 0.000 1.023 37 I CA -0.639 60.693 61.300 0.054 0.000 1.350 37 I CB 1.003 39.018 38.000 0.026 0.000 1.409 37 I HN -0.071 nan 8.210 nan 0.000 0.507 38 A N 6.716 129.577 122.820 0.068 0.000 2.331 38 A HA 0.813 5.170 4.320 0.062 0.000 0.320 38 A C -0.795 176.856 177.584 0.112 0.000 1.138 38 A CA -0.467 51.616 52.037 0.077 0.000 0.790 38 A CB 1.414 20.457 19.000 0.073 0.000 1.206 38 A HN 0.456 nan 8.150 nan 0.000 0.470 39 V N 2.485 122.465 119.914 0.110 0.000 2.789 39 V HA 0.529 4.686 4.120 0.062 0.000 0.311 39 V C -0.622 175.576 176.094 0.174 0.000 1.073 39 V CA -0.459 61.934 62.300 0.156 0.000 0.921 39 V CB 2.007 33.904 31.823 0.124 0.000 1.009 39 V HN 1.019 nan 8.190 nan 0.000 0.426 40 H N 2.412 121.498 119.070 0.027 0.000 3.017 40 H HA 0.717 5.312 4.556 0.064 0.000 0.340 40 H C -2.089 173.238 175.328 -0.001 0.000 1.014 40 H CA -0.495 55.557 56.048 0.008 0.000 1.341 40 H CB 2.106 31.858 29.762 -0.016 0.000 1.739 40 H HN 0.466 nan 8.280 nan 0.000 0.506 41 V N 6.062 126.084 119.914 0.180 0.000 2.487 41 V HA 0.269 4.426 4.120 0.062 0.000 0.298 41 V C -0.420 175.684 176.094 0.018 0.000 1.028 41 V CA -0.746 61.599 62.300 0.075 0.000 0.860 41 V CB 1.691 33.663 31.823 0.249 0.000 0.991 41 V HN 0.530 nan 8.190 nan 0.000 0.427 42 V N 7.240 127.100 119.914 -0.090 0.000 2.305 42 V HA 0.387 4.544 4.120 0.062 0.000 0.275 42 V C -2.152 173.925 176.094 -0.027 0.000 1.020 42 V CA -1.367 60.891 62.300 -0.069 0.000 0.811 42 V CB 1.440 33.164 31.823 -0.164 0.000 1.031 42 V HN 0.710 nan 8.190 nan 0.000 0.439 43 P HA 0.345 nan 4.420 nan 0.000 0.282 43 P C -0.192 177.106 177.300 -0.004 0.000 1.287 43 P CA -0.053 63.044 63.100 -0.005 0.000 0.792 43 P CB 0.750 32.448 31.700 -0.003 0.000 1.163 44 D N -2.600 117.796 120.400 -0.007 0.000 2.911 44 D HA -0.116 4.561 4.640 0.062 0.000 0.227 44 D C -0.125 176.175 176.300 -0.000 0.000 1.164 44 D CA 1.041 55.038 54.000 -0.003 0.000 0.782 44 D CB -0.761 40.040 40.800 0.001 0.000 1.094 44 D HN 0.389 nan 8.370 nan 0.000 0.425 45 Q N 0.047 119.847 119.800 -0.001 0.000 2.299 45 Q HA 0.366 4.743 4.340 0.062 0.000 0.246 45 Q C 0.343 176.347 176.000 0.007 0.000 0.935 45 Q CA -0.631 55.173 55.803 0.002 0.000 0.887 45 Q CB 1.254 29.991 28.738 -0.001 0.000 1.223 45 Q HN 0.233 nan 8.270 nan 0.000 0.439 46 L N 4.909 126.138 121.223 0.010 0.000 2.312 46 L HA 0.286 4.663 4.340 0.062 0.000 0.287 46 L C -0.490 176.391 176.870 0.019 0.000 1.091 46 L CA 0.574 55.422 54.840 0.013 0.000 0.846 46 L CB -0.493 41.572 42.059 0.011 0.000 1.219 46 L HN 0.609 nan 8.230 nan 0.000 0.439 47 M N 3.578 123.193 119.600 0.026 0.000 2.622 47 M HA 0.958 5.475 4.480 0.062 0.000 0.276 47 M C -1.411 174.920 176.300 0.051 0.000 1.265 47 M CA -0.824 54.499 55.300 0.039 0.000 0.850 47 M CB 2.046 34.677 32.600 0.051 0.000 1.720 47 M HN 0.357 nan 8.290 nan 0.000 0.465 48 A N 1.178 124.035 122.820 0.063 0.000 2.515 48 A HA 0.899 5.256 4.320 0.062 0.000 0.298 48 A C -2.253 175.403 177.584 0.121 0.000 1.059 48 A CA -0.503 51.582 52.037 0.080 0.000 0.698 48 A CB 1.871 20.899 19.000 0.047 0.000 1.289 48 A HN 0.806 nan 8.150 nan 0.000 0.404 49 F N 1.462 121.400 119.950 -0.020 0.000 2.536 49 F HA 0.551 5.114 4.527 0.061 0.000 0.322 49 F C 1.010 176.789 175.800 -0.033 0.000 1.144 49 F CA 0.319 58.295 58.000 -0.040 0.000 0.924 49 F CB 1.912 40.855 39.000 -0.095 0.000 1.181 49 F HN 1.491 nan 8.300 nan 0.000 0.438 50 G N 3.206 112.039 108.800 0.055 0.000 2.203 50 G HA2 0.009 4.006 3.960 0.062 0.000 0.263 50 G HA3 0.009 4.006 3.960 0.062 0.000 0.263 50 G C 1.123 176.065 174.900 0.070 0.000 1.012 50 G CA 0.748 45.904 45.100 0.092 0.000 0.749 50 G HN 2.230 nan 8.290 nan 0.000 0.512 51 G N -2.075 106.754 108.800 0.049 0.000 2.179 51 G HA2 0.054 4.051 3.960 0.062 0.000 0.260 51 G HA3 0.054 4.051 3.960 0.062 0.000 0.260 51 G C 0.494 175.422 174.900 0.046 0.000 0.977 51 G CA 1.449 46.572 45.100 0.038 0.000 0.641 51 G HN 2.223 nan 8.290 nan 0.000 0.533 52 S N -0.521 115.221 115.700 0.070 0.000 2.578 52 S HA 0.715 5.222 4.470 0.062 0.000 0.301 52 S C 1.072 175.706 174.600 0.058 0.000 1.091 52 S CA 0.734 58.967 58.200 0.055 0.000 1.032 52 S CB 1.726 64.956 63.200 0.050 0.000 1.064 52 S HN 1.367 nan 8.310 nan 0.000 0.508 53 S N 1.954 117.674 115.700 0.033 0.000 2.574 53 S HA 0.314 4.821 4.470 0.062 0.000 0.242 53 S C 0.041 174.646 174.600 0.009 0.000 0.982 53 S CA -0.601 57.615 58.200 0.026 0.000 0.977 53 S CB -0.165 63.046 63.200 0.018 0.000 0.814 53 S HN 0.686 nan 8.310 nan 0.000 0.464 54 E N 3.039 123.238 120.200 -0.000 0.000 2.442 54 E HA 0.216 4.603 4.350 0.062 0.000 0.260 54 E C -2.549 174.029 176.600 -0.036 0.000 1.148 54 E CA -1.944 54.442 56.400 -0.024 0.000 0.976 54 E CB -0.380 29.297 29.700 -0.038 0.000 0.967 54 E HN 0.209 nan 8.360 nan 0.000 0.454 55 P HA -0.066 nan 4.420 nan 0.000 0.262 55 P C -0.474 176.770 177.300 -0.093 0.000 1.182 55 P CA 0.335 63.400 63.100 -0.058 0.000 0.761 55 P CB 0.274 31.937 31.700 -0.062 0.000 0.795 56 C N 1.143 120.400 119.300 -0.072 0.000 3.332 56 C HA 0.951 5.448 4.460 0.062 0.000 0.329 56 C C -1.130 173.842 174.990 -0.030 0.000 1.434 56 C CA -1.054 57.899 59.018 -0.108 0.000 1.314 56 C CB 1.229 28.932 27.740 -0.063 0.000 1.664 56 C HN 0.655 nan 8.230 nan 0.000 0.457 57 A N 0.845 123.661 122.820 -0.007 0.000 2.488 57 A HA 0.833 5.190 4.320 0.062 0.000 0.298 57 A C -1.494 176.157 177.584 0.112 0.000 1.044 57 A CA -0.478 51.587 52.037 0.047 0.000 0.693 57 A CB 1.002 20.031 19.000 0.048 0.000 1.272 57 A HN 1.088 nan 8.150 nan 0.000 0.402 58 L N 1.429 122.710 121.223 0.097 0.000 2.325 58 L HA 0.609 4.986 4.340 0.062 0.000 0.281 58 L C -0.773 176.112 176.870 0.025 0.000 1.004 58 L CA -0.530 54.382 54.840 0.119 0.000 0.823 58 L CB 1.545 43.674 42.059 0.116 0.000 1.236 58 L HN 0.764 nan 8.230 nan 0.000 0.415 59 C N 1.022 120.334 119.300 0.020 0.000 2.848 59 C HA 0.862 5.359 4.460 0.062 0.000 0.317 59 C C 0.103 175.038 174.990 -0.091 0.000 1.260 59 C CA -0.772 58.184 59.018 -0.104 0.000 1.656 59 C CB 2.065 29.789 27.740 -0.026 0.000 2.174 59 C HN 0.870 nan 8.230 nan 0.000 0.479 60 S N 0.654 116.267 115.700 -0.145 0.000 2.546 60 S HA 0.823 5.330 4.470 0.062 0.000 0.274 60 S C -1.507 173.130 174.600 0.061 0.000 1.121 60 S CA -0.578 57.608 58.200 -0.024 0.000 0.887 60 S CB 1.584 64.880 63.200 0.161 0.000 1.094 60 S HN 0.767 nan 8.310 nan 0.000 0.474 61 L N 2.381 123.637 121.223 0.055 0.000 2.404 61 L HA 0.635 5.012 4.340 0.062 0.000 0.272 61 L C -1.689 175.281 176.870 0.166 0.000 0.980 61 L CA -0.168 54.809 54.840 0.229 0.000 0.836 61 L CB 1.234 43.444 42.059 0.252 0.000 1.238 61 L HN 0.960 nan 8.230 nan 0.000 0.408 62 H N 2.465 121.675 119.070 0.234 0.000 2.457 62 H HA 0.829 5.423 4.556 0.063 0.000 0.335 62 H C -0.674 174.729 175.328 0.126 0.000 1.115 62 H CA -0.322 55.853 56.048 0.212 0.000 1.219 62 H CB 1.891 31.730 29.762 0.127 0.000 1.471 62 H HN 0.572 nan 8.280 nan 0.000 0.491 63 S N 2.105 117.934 115.700 0.215 0.000 2.537 63 S HA 0.390 4.897 4.470 0.062 0.000 0.270 63 S C -0.962 173.679 174.600 0.069 0.000 1.142 63 S CA -0.801 57.456 58.200 0.095 0.000 0.870 63 S CB 0.722 63.950 63.200 0.046 0.000 1.112 63 S HN 0.565 nan 8.310 nan 0.000 0.466 64 I N 4.521 125.086 120.570 -0.009 0.000 2.311 64 I HA 0.440 4.647 4.170 0.062 0.000 0.297 64 I C 1.178 177.276 176.117 -0.031 0.000 1.131 64 I CA 0.693 61.979 61.300 -0.023 0.000 1.289 64 I CB -0.561 37.378 38.000 -0.103 0.000 1.446 64 I HN 1.005 nan 8.210 nan 0.000 0.524 65 G N 5.599 114.405 108.800 0.009 0.000 2.796 65 G HA2 -0.247 3.750 3.960 0.062 0.000 0.226 65 G HA3 -0.247 3.750 3.960 0.062 0.000 0.226 65 G C 0.393 175.306 174.900 0.022 0.000 1.381 65 G CA -0.490 44.613 45.100 0.006 0.000 0.867 65 G HN 0.601 nan 8.290 nan 0.000 0.552 66 K N -2.300 118.113 120.400 0.023 0.000 3.341 66 K HA -0.170 4.187 4.320 0.062 0.000 0.305 66 K C 0.499 177.182 176.600 0.139 0.000 1.270 66 K CA 1.713 58.042 56.287 0.071 0.000 0.897 66 K CB -1.512 31.035 32.500 0.079 0.000 1.264 66 K HN 0.841 nan 8.250 nan 0.000 0.468 67 I N 0.540 121.155 120.570 0.076 0.000 2.378 67 I HA 0.639 4.846 4.170 0.062 0.000 0.291 67 I C 0.978 177.075 176.117 -0.034 0.000 0.992 67 I CA -0.078 61.255 61.300 0.055 0.000 1.154 67 I CB 1.569 39.618 38.000 0.081 0.000 1.315 67 I HN 0.250 nan 8.210 nan 0.000 0.448 68 G N 3.139 111.868 108.800 -0.117 0.000 2.441 68 G HA2 0.409 4.406 3.960 0.062 0.000 0.294 68 G HA3 0.409 4.406 3.960 0.062 0.000 0.294 68 G C 0.408 175.200 174.900 -0.181 0.000 1.393 68 G CA -0.083 44.943 45.100 -0.123 0.000 0.796 68 G HN 0.667 nan 8.290 nan 0.000 0.494 69 G N 0.100 108.818 108.800 -0.137 0.000 2.545 69 G HA2 0.133 4.130 3.960 0.062 0.000 0.217 69 G HA3 0.133 4.130 3.960 0.062 0.000 0.217 69 G C 2.029 176.822 174.900 -0.179 0.000 1.218 69 G CA 2.668 47.686 45.100 -0.137 0.000 0.787 69 G HN 1.615 nan 8.290 nan 0.000 0.571 70 A N -0.079 122.638 122.820 -0.172 0.000 1.929 70 A HA 0.007 4.364 4.320 0.062 0.000 0.216 70 A C 2.364 179.770 177.584 -0.297 0.000 1.176 70 A CA 1.889 53.813 52.037 -0.188 0.000 0.628 70 A CB -0.384 18.529 19.000 -0.145 0.000 0.816 70 A HN 0.475 nan 8.150 nan 0.000 0.444 71 Q N -0.243 119.332 119.800 -0.374 0.000 2.084 71 Q HA -0.164 4.213 4.340 0.062 0.000 0.202 71 Q C 1.805 177.184 176.000 -1.034 0.000 0.978 71 Q CA 1.525 56.927 55.803 -0.669 0.000 0.844 71 Q CB -0.206 28.206 28.738 -0.544 0.000 0.898 71 Q HN 0.617 nan 8.270 nan 0.000 0.426 72 N N 0.487 118.755 118.700 -0.720 0.000 2.166 72 N HA -0.109 4.668 4.740 0.062 0.000 0.186 72 N C 1.499 176.721 175.510 -0.479 0.000 1.019 72 N CA 1.044 53.611 53.050 -0.806 0.000 0.856 72 N CB -0.132 37.865 38.487 -0.815 0.000 0.993 72 N HN 0.181 nan 8.380 nan 0.000 0.426 73 R N -0.007 120.302 120.500 -0.318 0.000 2.096 73 R HA 0.001 4.378 4.340 0.062 0.000 0.235 73 R C 2.218 178.434 176.300 -0.141 0.000 1.127 73 R CA 1.080 57.086 56.100 -0.158 0.000 0.968 73 R CB -0.362 29.864 30.300 -0.123 0.000 0.861 73 R HN 0.151 nan 8.270 nan 0.000 0.440 74 S N -0.125 115.423 115.700 -0.253 0.000 2.368 74 S HA -0.131 4.376 4.470 0.062 0.000 0.224 74 S C 1.694 176.255 174.600 -0.065 0.000 1.029 74 S CA 0.999 59.084 58.200 -0.191 0.000 0.988 74 S CB -0.141 62.892 63.200 -0.279 0.000 0.838 74 S HN 0.282 nan 8.310 nan 0.000 0.462 75 Y N 1.964 122.225 120.300 -0.064 0.000 2.224 75 Y HA 0.037 4.626 4.550 0.064 0.000 0.289 75 Y C 3.013 178.958 175.900 0.074 0.000 1.146 75 Y CA 0.696 58.793 58.100 -0.004 0.000 1.182 75 Y CB -1.243 37.242 38.460 0.042 0.000 0.983 75 Y HN 0.230 nan 8.280 nan 0.000 0.524 76 S N -0.195 115.660 115.700 0.258 0.000 2.368 76 S HA -0.189 4.318 4.470 0.062 0.000 0.224 76 S C 2.079 176.756 174.600 0.129 0.000 1.029 76 S CA 1.375 59.718 58.200 0.239 0.000 0.988 76 S CB -0.203 63.131 63.200 0.223 0.000 0.838 76 S HN 0.423 nan 8.310 nan 0.000 0.462 77 K N 0.810 121.256 120.400 0.078 0.000 2.026 77 K HA -0.102 4.255 4.320 0.062 0.000 0.208 77 K C 2.180 178.808 176.600 0.047 0.000 1.048 77 K CA 1.162 57.477 56.287 0.047 0.000 0.929 77 K CB -0.285 32.225 32.500 0.017 0.000 0.713 77 K HN 0.233 nan 8.250 nan 0.000 0.439 78 L N 1.393 122.648 121.223 0.054 0.000 2.017 78 L HA -0.143 4.234 4.340 0.062 0.000 0.208 78 L C 1.962 178.843 176.870 0.018 0.000 1.073 78 L CA 1.612 56.472 54.840 0.034 0.000 0.745 78 L CB -0.317 41.767 42.059 0.041 0.000 0.894 78 L HN 0.219 nan 8.230 nan 0.000 0.432 79 L N -1.784 119.453 121.223 0.023 0.000 2.095 79 L HA -0.184 4.193 4.340 0.062 0.000 0.204 79 L C 2.577 179.492 176.870 0.075 0.000 1.080 79 L CA 0.970 55.807 54.840 -0.005 0.000 0.759 79 L CB -0.711 41.318 42.059 -0.051 0.000 0.914 79 L HN 0.344 nan 8.230 nan 0.000 0.439 80 C N 0.247 119.599 119.300 0.086 0.000 2.425 80 C HA -0.101 4.396 4.460 0.062 0.000 0.277 80 C C 2.902 177.927 174.990 0.058 0.000 1.280 80 C CA 0.885 59.948 59.018 0.075 0.000 1.744 80 C CB -1.532 26.245 27.740 0.062 0.000 1.989 80 C HN 0.707 nan 8.230 nan 0.000 0.491 81 G N 0.344 109.173 108.800 0.050 0.000 2.418 81 G HA2 -0.176 3.821 3.960 0.062 0.000 0.217 81 G HA3 -0.176 3.821 3.960 0.062 0.000 0.217 81 G C 1.558 176.493 174.900 0.060 0.000 1.158 81 G CA 0.649 45.774 45.100 0.042 0.000 0.771 81 G HN 0.524 nan 8.290 nan 0.000 0.545 82 L N -0.148 121.122 121.223 0.079 0.000 2.056 82 L HA 0.059 4.436 4.340 0.062 0.000 0.207 82 L C 2.880 179.870 176.870 0.200 0.000 1.078 82 L CA 0.467 55.389 54.840 0.136 0.000 0.749 82 L CB -0.320 41.811 42.059 0.119 0.000 0.901 82 L HN 0.176 nan 8.230 nan 0.000 0.433 83 L N -0.633 120.698 121.223 0.181 0.000 2.093 83 L HA -0.162 4.215 4.340 0.062 0.000 0.208 83 L C 2.826 179.730 176.870 0.057 0.000 1.085 83 L CA 0.994 55.927 54.840 0.155 0.000 0.755 83 L CB -0.715 41.432 42.059 0.147 0.000 0.904 83 L HN 0.236 nan 8.230 nan 0.000 0.435 84 A N -0.050 122.795 122.820 0.043 0.000 1.873 84 A HA -0.234 4.123 4.320 0.062 0.000 0.215 84 A C 2.289 179.877 177.584 0.008 0.000 1.186 84 A CA 1.716 53.758 52.037 0.009 0.000 0.616 84 A CB -0.439 18.564 19.000 0.005 0.000 0.823 84 A HN 0.448 nan 8.150 nan 0.000 0.442 85 E N -0.965 119.252 120.200 0.029 0.000 2.072 85 E HA -0.182 4.205 4.350 0.062 0.000 0.190 85 E C 2.115 178.725 176.600 0.016 0.000 0.982 85 E CA 0.864 57.280 56.400 0.026 0.000 0.803 85 E CB 0.018 29.744 29.700 0.043 0.000 0.755 85 E HN 0.322 nan 8.360 nan 0.000 0.453 86 R N -0.188 120.330 120.500 0.030 0.000 2.128 86 R HA 0.140 4.517 4.340 0.062 0.000 0.211 86 R C 2.072 178.279 176.300 -0.154 0.000 1.067 86 R CA 0.584 56.665 56.100 -0.031 0.000 1.010 86 R CB -0.096 30.234 30.300 0.050 0.000 0.922 86 R HN 0.287 nan 8.270 nan 0.000 0.457 87 L N 0.199 121.335 121.223 -0.146 0.000 2.766 87 L HA 0.313 4.690 4.340 0.062 0.000 0.242 87 L C 0.086 176.900 176.870 -0.093 0.000 1.136 87 L CA -0.164 54.574 54.840 -0.169 0.000 0.933 87 L CB 0.250 42.193 42.059 -0.193 0.000 1.241 87 L HN 0.060 nan 8.230 nan 0.000 0.522 88 R N 0.663 121.125 120.500 -0.062 0.000 3.651 88 R HA -0.149 4.228 4.340 0.062 0.000 0.292 88 R C -0.240 176.029 176.300 -0.053 0.000 1.161 88 R CA 0.604 56.675 56.100 -0.049 0.000 0.787 88 R CB -2.189 28.081 30.300 -0.049 0.000 1.249 88 R HN 0.332 nan 8.270 nan 0.000 0.476 89 I N 0.627 121.166 120.570 -0.051 0.000 2.353 89 I HA 0.091 4.298 4.170 0.062 0.000 0.293 89 I C 1.129 177.203 176.117 -0.072 0.000 0.992 89 I CA -0.224 61.036 61.300 -0.067 0.000 1.268 89 I CB 1.729 39.694 38.000 -0.059 0.000 1.387 89 I HN 0.000 nan 8.210 nan 0.000 0.478 90 S N 7.156 122.794 115.700 -0.104 0.000 2.533 90 S HA 0.177 4.684 4.470 0.062 0.000 0.282 90 S C -1.471 173.050 174.600 -0.132 0.000 1.304 90 S CA -1.090 57.045 58.200 -0.108 0.000 1.063 90 S CB 0.877 64.002 63.200 -0.124 0.000 0.881 90 S HN 0.368 nan 8.310 nan 0.000 0.493 91 P HA -0.105 nan 4.420 nan 0.000 0.219 91 P C 0.569 177.796 177.300 -0.121 0.000 1.146 91 P CA 1.023 64.081 63.100 -0.071 0.000 0.808 91 P CB -0.057 31.628 31.700 -0.025 0.000 0.779 92 D N -1.515 118.792 120.400 -0.155 0.000 2.336 92 D HA -0.074 4.603 4.640 0.062 0.000 0.229 92 D C 0.903 176.915 176.300 -0.479 0.000 1.061 92 D CA 0.357 54.242 54.000 -0.191 0.000 0.875 92 D CB -0.572 40.163 40.800 -0.108 0.000 0.904 92 D HN 0.161 nan 8.370 nan 0.000 0.525 93 R N 0.037 120.152 120.500 -0.641 0.000 2.700 93 R HA 0.334 4.711 4.340 0.062 0.000 0.399 93 R C -0.887 174.853 176.300 -0.935 0.000 1.115 93 R CA -0.272 55.038 56.100 -1.318 0.000 1.058 93 R CB 1.415 31.211 30.300 -0.841 0.000 1.389 93 R HN -0.002 nan 8.270 nan 0.000 0.582 94 V N 1.253 120.867 119.914 -0.501 0.000 2.540 94 V HA 0.392 4.549 4.120 0.062 0.000 0.302 94 V C -1.031 175.111 176.094 0.079 0.000 1.035 94 V CA -0.867 61.361 62.300 -0.120 0.000 0.873 94 V CB 1.809 33.625 31.823 -0.013 0.000 0.992 94 V HN 0.090 nan 8.190 nan 0.000 0.428 95 Y N 4.340 124.782 120.300 0.237 0.000 2.393 95 Y HA 0.700 5.287 4.550 0.061 0.000 0.341 95 Y C -0.008 175.928 175.900 0.060 0.000 0.988 95 Y CA -1.589 56.613 58.100 0.169 0.000 1.078 95 Y CB 1.939 40.496 38.460 0.163 0.000 1.203 95 Y HN 0.437 nan 8.280 nan 0.000 0.453 96 I N 3.909 124.575 120.570 0.160 0.000 2.447 96 I HA 0.318 4.525 4.170 0.062 0.000 0.287 96 I C -0.825 175.107 176.117 -0.309 0.000 1.023 96 I CA -0.881 60.360 61.300 -0.098 0.000 1.083 96 I CB 1.505 39.389 38.000 -0.193 0.000 1.245 96 I HN 0.477 nan 8.210 nan 0.000 0.434 97 N N 5.756 124.264 118.700 -0.320 0.000 2.419 97 N HA 0.318 5.095 4.740 0.062 0.000 0.264 97 N C -1.197 173.913 175.510 -0.667 0.000 1.031 97 N CA -0.252 52.535 53.050 -0.438 0.000 0.951 97 N CB 0.925 39.231 38.487 -0.302 0.000 1.101 97 N HN 0.333 nan 8.380 nan 0.000 0.488 98 Y N 1.721 121.778 120.300 -0.405 0.000 2.323 98 Y HA 0.336 4.922 4.550 0.060 0.000 0.331 98 Y C -0.395 175.166 175.900 -0.564 0.000 1.092 98 Y CA -0.442 57.472 58.100 -0.310 0.000 1.150 98 Y CB 0.842 39.246 38.460 -0.095 0.000 1.200 98 Y HN 0.371 nan 8.280 nan 0.000 0.472 99 Y N 1.249 121.546 120.300 -0.006 0.000 2.338 99 Y HA 0.230 4.817 4.550 0.062 0.000 0.333 99 Y C -0.529 175.406 175.900 0.059 0.000 0.968 99 Y CA -1.455 56.627 58.100 -0.029 0.000 1.123 99 Y CB 1.420 39.770 38.460 -0.185 0.000 1.165 99 Y HN 0.493 nan 8.280 nan 0.000 0.452 100 D N 4.325 124.841 120.400 0.194 0.000 2.411 100 D HA 0.200 4.877 4.640 0.062 0.000 0.225 100 D C -0.595 175.798 176.300 0.155 0.000 1.156 100 D CA -0.179 53.909 54.000 0.146 0.000 0.874 100 D CB 0.552 41.407 40.800 0.091 0.000 1.034 100 D HN 0.311 nan 8.370 nan 0.000 0.502 101 M N 2.783 122.478 119.600 0.159 0.000 2.216 101 M HA 0.182 4.699 4.480 0.062 0.000 0.356 101 M C 0.536 176.898 176.300 0.104 0.000 1.205 101 M CA -0.537 54.852 55.300 0.147 0.000 1.122 101 M CB 0.743 33.441 32.600 0.164 0.000 1.571 101 M HN 0.314 nan 8.290 nan 0.000 0.464 102 N N 1.514 120.273 118.700 0.098 0.000 2.513 102 N HA 0.165 4.942 4.740 0.062 0.000 0.268 102 N C 0.616 176.189 175.510 0.104 0.000 1.180 102 N CA 0.242 53.343 53.050 0.085 0.000 0.948 102 N CB 1.308 39.840 38.487 0.075 0.000 1.083 102 N HN 0.739 nan 8.380 nan 0.000 0.455 103 A N 3.820 126.704 122.820 0.106 0.000 2.024 103 A HA -0.100 4.257 4.320 0.062 0.000 0.220 103 A C 1.978 179.674 177.584 0.187 0.000 1.164 103 A CA 1.844 53.980 52.037 0.166 0.000 0.643 103 A CB -0.586 18.510 19.000 0.159 0.000 0.806 103 A HN 0.789 nan 8.150 nan 0.000 0.451 104 A N -0.281 122.615 122.820 0.126 0.000 2.119 104 A HA -0.065 4.292 4.320 0.062 0.000 0.217 104 A C 1.438 179.078 177.584 0.093 0.000 1.153 104 A CA 1.204 53.302 52.037 0.101 0.000 0.692 104 A CB -0.556 18.487 19.000 0.073 0.000 0.799 104 A HN 0.699 nan 8.150 nan 0.000 0.458 105 N N -0.770 117.992 118.700 0.103 0.000 2.251 105 N HA 0.260 5.037 4.740 0.062 0.000 0.217 105 N C -1.129 174.445 175.510 0.107 0.000 1.124 105 N CA -0.167 52.935 53.050 0.088 0.000 0.843 105 N CB 1.075 39.608 38.487 0.078 0.000 1.024 105 N HN 0.138 nan 8.380 nan 0.000 0.501 106 V N 0.844 120.856 119.914 0.162 0.000 2.409 106 V HA 0.499 4.656 4.120 0.062 0.000 0.290 106 V C 0.458 176.669 176.094 0.195 0.000 1.017 106 V CA -1.000 61.431 62.300 0.217 0.000 0.841 106 V CB 1.359 33.395 31.823 0.356 0.000 1.003 106 V HN 0.111 nan 8.190 nan 0.000 0.426 107 G N 3.119 111.990 108.800 0.117 0.000 2.400 107 G HA2 0.565 4.562 3.960 0.062 0.000 0.301 107 G HA3 0.565 4.562 3.960 0.062 0.000 0.301 107 G C -1.536 173.428 174.900 0.107 0.000 1.154 107 G CA -0.391 44.738 45.100 0.049 0.000 0.852 107 G HN 0.829 nan 8.290 nan 0.000 0.511 108 W N 2.180 123.323 121.300 -0.262 0.000 3.707 108 W HA 0.405 5.040 4.660 -0.041 0.000 0.294 108 W C -0.091 176.277 176.519 -0.253 0.000 1.248 108 W CA -0.845 56.346 57.345 -0.258 0.000 1.217 108 W CB 0.580 29.801 29.460 -0.398 0.000 1.306 108 W HN 0.802 nan 8.180 nan 0.000 0.532 109 N N 5.273 123.390 118.700 -0.972 0.000 2.714 109 N HA -0.301 4.476 4.740 0.062 0.000 0.253 109 N C 0.193 175.384 175.510 -0.532 0.000 1.024 109 N CA 1.356 53.793 53.050 -1.022 0.000 0.726 109 N CB -0.709 36.660 38.487 -1.862 0.000 0.908 109 N HN 0.781 nan 8.380 nan 0.000 0.542 110 N N -1.952 116.547 118.700 -0.334 0.000 2.936 110 N HA -0.175 4.602 4.740 0.062 0.000 0.236 110 N C -0.301 175.111 175.510 -0.164 0.000 0.930 110 N CA 1.525 54.449 53.050 -0.210 0.000 0.966 110 N CB -1.138 37.232 38.487 -0.195 0.000 1.090 110 N HN 0.593 nan 8.380 nan 0.000 0.592 111 S N -1.622 113.969 115.700 -0.182 0.000 3.144 111 S HA 0.758 5.265 4.470 0.062 0.000 0.325 111 S C -0.397 174.136 174.600 -0.112 0.000 1.161 111 S CA 0.374 58.502 58.200 -0.121 0.000 0.920 111 S CB 1.481 64.616 63.200 -0.107 0.000 1.340 111 S HN 0.353 nan 8.310 nan 0.000 0.681 112 T N -1.036 113.469 114.554 -0.081 0.000 2.883 112 T HA 0.635 5.022 4.350 0.062 0.000 0.284 112 T C -0.132 174.516 174.700 -0.086 0.000 1.041 112 T CA -0.407 61.652 62.100 -0.067 0.000 1.007 112 T CB 0.498 69.384 68.868 0.030 0.000 1.220 112 T HN 0.326 nan 8.240 nan 0.000 0.552 113 F N 0.881 120.912 119.950 0.136 0.000 2.797 113 F HA 0.525 5.081 4.527 0.049 0.000 0.302 113 F C 1.754 177.606 175.800 0.087 0.000 1.130 113 F CA -0.240 57.835 58.000 0.124 0.000 1.387 113 F CB -0.641 38.416 39.000 0.095 0.000 1.107 113 F HN 0.808 nan 8.300 nan 0.000 0.577 114 A N 0.000 122.943 122.820 0.204 0.000 2.254 114 A HA 0.000 4.357 4.320 0.062 0.000 0.244 114 A CA 0.000 52.119 52.037 0.137 0.000 0.836 114 A CB 0.000 19.059 19.000 0.099 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486