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 2ek5_1_A DATA FIRST_RESID 3 DATA SEQUENCE VPLYKQIASL IEDSIVDGTL SIDQRVPSTN ELAAFHRINP ATARNGLTLL DATA SEQUENCE VEAGILYKKR GIGXFVSAQA PALIRERRDA AFAATYVAPL IDESIHLGFT DATA SEQUENCE RARIHALLDQ VAESR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 175.995 176.094 -0.166 0.000 1.182 3 V CA 0.000 62.233 62.300 -0.112 0.000 1.235 3 V CB 0.000 31.761 31.823 -0.103 0.000 1.184 4 P HA 0.228 nan 4.420 nan 0.000 0.266 4 P C 1.062 178.135 177.300 -0.379 0.000 1.193 4 P CA 0.027 62.917 63.100 -0.350 0.000 0.770 4 P CB 0.721 32.034 31.700 -0.645 0.000 0.836 5 L N 1.528 122.620 121.223 -0.218 0.000 2.083 5 L HA -0.222 4.118 4.340 0.000 0.000 0.209 5 L C 2.313 179.110 176.870 -0.121 0.000 1.083 5 L CA 1.525 56.286 54.840 -0.131 0.000 0.752 5 L CB -0.863 41.176 42.059 -0.034 0.000 0.899 5 L HN 0.556 nan 8.230 nan 0.000 0.433 6 Y N -0.188 120.102 120.300 -0.018 0.000 2.274 6 Y HA -0.209 4.341 4.550 0.000 0.000 0.290 6 Y C 2.417 178.305 175.900 -0.020 0.000 1.145 6 Y CA 1.251 59.341 58.100 -0.016 0.000 1.203 6 Y CB -0.699 37.758 38.460 -0.006 0.000 0.984 6 Y HN -0.051 nan 8.280 nan 0.000 0.533 7 K N 0.846 120.923 120.400 -0.538 0.000 2.062 7 K HA -0.120 4.200 4.320 0.000 0.000 0.205 7 K C 1.994 178.507 176.600 -0.144 0.000 1.051 7 K CA 1.678 57.799 56.287 -0.276 0.000 0.941 7 K CB -0.355 31.905 32.500 -0.401 0.000 0.719 7 K HN 0.566 nan 8.250 nan 0.000 0.440 8 Q N -0.032 119.665 119.800 -0.173 0.000 2.084 8 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 8 Q C 1.874 177.806 176.000 -0.112 0.000 0.978 8 Q CA 1.333 57.063 55.803 -0.121 0.000 0.844 8 Q CB -0.128 28.537 28.738 -0.122 0.000 0.898 8 Q HN 0.285 nan 8.270 nan 0.000 0.426 9 I N 0.636 121.138 120.570 -0.113 0.000 2.202 9 I HA -0.222 3.948 4.170 0.000 0.000 0.242 9 I C 2.390 178.475 176.117 -0.054 0.000 1.091 9 I CA 1.285 62.508 61.300 -0.130 0.000 1.368 9 I CB -1.478 36.477 38.000 -0.075 0.000 1.058 9 I HN 0.130 nan 8.210 nan 0.000 0.410 10 A N 0.438 123.256 122.820 -0.004 0.000 1.908 10 A HA -0.194 4.126 4.320 0.000 0.000 0.218 10 A C 2.571 180.158 177.584 0.005 0.000 1.181 10 A CA 2.268 54.318 52.037 0.023 0.000 0.627 10 A CB -0.797 18.241 19.000 0.064 0.000 0.818 10 A HN 0.440 nan 8.150 nan 0.000 0.445 11 S N -0.249 115.444 115.700 -0.012 0.000 2.383 11 S HA -0.038 4.432 4.470 0.000 0.000 0.227 11 S C 1.790 176.384 174.600 -0.010 0.000 1.026 11 S CA 1.167 59.361 58.200 -0.009 0.000 0.981 11 S CB -0.393 62.796 63.200 -0.019 0.000 0.818 11 S HN 0.499 nan 8.310 nan 0.000 0.472 12 L N 0.876 122.084 121.223 -0.025 0.000 2.083 12 L HA -0.090 4.250 4.340 0.000 0.000 0.209 12 L C 2.140 179.015 176.870 0.008 0.000 1.083 12 L CA 1.193 56.027 54.840 -0.010 0.000 0.752 12 L CB -0.466 41.573 42.059 -0.035 0.000 0.899 12 L HN 0.334 nan 8.230 nan 0.000 0.433 13 I N -0.466 120.107 120.570 0.005 0.000 2.252 13 I HA -0.262 3.908 4.170 0.000 0.000 0.245 13 I C 2.389 178.511 176.117 0.008 0.000 1.102 13 I CA 1.213 62.519 61.300 0.009 0.000 1.385 13 I CB -0.258 37.747 38.000 0.008 0.000 1.064 13 I HN 0.277 nan 8.210 nan 0.000 0.414 14 E N 0.873 121.080 120.200 0.011 0.000 2.077 14 E HA -0.242 4.108 4.350 0.000 0.000 0.193 14 E C 1.710 178.316 176.600 0.011 0.000 0.989 14 E CA 1.450 57.859 56.400 0.015 0.000 0.800 14 E CB -0.154 29.557 29.700 0.018 0.000 0.746 14 E HN 0.447 nan 8.360 nan 0.000 0.452 15 D N 0.430 120.835 120.400 0.009 0.000 2.133 15 D HA -0.125 4.515 4.640 0.000 0.000 0.195 15 D C 2.059 178.363 176.300 0.008 0.000 0.997 15 D CA 1.093 55.098 54.000 0.008 0.000 0.840 15 D CB -0.343 40.463 40.800 0.009 0.000 0.947 15 D HN -0.026 nan 8.370 nan 0.000 0.452 16 S N -0.031 115.674 115.700 0.008 0.000 2.399 16 S HA -0.070 4.400 4.470 0.000 0.000 0.231 16 S C 2.135 176.735 174.600 0.000 0.000 1.022 16 S CA 0.447 58.648 58.200 0.002 0.000 0.983 16 S CB -0.076 63.122 63.200 -0.005 0.000 0.803 16 S HN 0.290 nan 8.310 nan 0.000 0.480 17 I N 0.816 121.389 120.570 0.004 0.000 2.286 17 I HA -0.101 4.069 4.170 0.000 0.000 0.245 17 I C 2.100 178.223 176.117 0.011 0.000 1.104 17 I CA 0.768 62.074 61.300 0.009 0.000 1.397 17 I CB -0.368 37.642 38.000 0.017 0.000 1.072 17 I HN 0.149 nan 8.210 nan 0.000 0.417 18 V N 0.719 120.639 119.914 0.010 0.000 2.307 18 V HA -0.271 3.849 4.120 0.000 0.000 0.245 18 V C 1.768 177.864 176.094 0.004 0.000 1.045 18 V CA 1.868 64.172 62.300 0.007 0.000 1.024 18 V CB -0.679 31.147 31.823 0.005 0.000 0.651 18 V HN 0.380 nan 8.190 nan 0.000 0.449 19 D N 0.253 120.655 120.400 0.003 0.000 2.378 19 D HA 0.055 4.695 4.640 0.000 0.000 0.222 19 D C 1.839 178.140 176.300 0.002 0.000 0.980 19 D CA 1.201 55.202 54.000 0.002 0.000 0.907 19 D CB -0.226 40.575 40.800 0.002 0.000 0.899 19 D HN 0.569 nan 8.370 nan 0.000 0.527 20 G N 0.379 109.181 108.800 0.003 0.000 2.148 20 G HA2 -0.342 3.618 3.960 0.000 0.000 0.254 20 G HA3 -0.342 3.618 3.960 0.000 0.000 0.254 20 G C 1.190 176.089 174.900 -0.001 0.000 0.981 20 G CA 1.060 46.162 45.100 0.004 0.000 0.670 20 G HN 0.432 nan 8.290 nan 0.000 0.528 21 T N -2.113 112.438 114.554 -0.005 0.000 3.113 21 T HA 0.502 4.852 4.350 0.000 0.000 0.256 21 T C 0.874 175.561 174.700 -0.021 0.000 1.131 21 T CA 0.713 62.806 62.100 -0.013 0.000 1.074 21 T CB 0.720 69.579 68.868 -0.015 0.000 0.944 21 T HN 0.578 nan 8.240 nan 0.000 0.516 22 L N 2.514 123.727 121.223 -0.017 0.000 2.372 22 L HA 0.528 4.868 4.340 0.000 0.000 0.274 22 L C -0.290 176.577 176.870 -0.005 0.000 0.988 22 L CA -0.650 54.175 54.840 -0.025 0.000 0.833 22 L CB 1.930 43.969 42.059 -0.033 0.000 1.236 22 L HN 0.334 nan 8.230 nan 0.000 0.410 23 S N 3.631 119.332 115.700 0.002 0.000 2.745 23 S HA 0.379 4.849 4.470 0.000 0.000 0.292 23 S C 1.048 175.685 174.600 0.061 0.000 1.127 23 S CA -0.750 57.469 58.200 0.031 0.000 1.007 23 S CB 1.534 64.754 63.200 0.033 0.000 1.165 23 S HN 0.726 nan 8.310 nan 0.000 0.544 24 I N -0.065 120.561 120.570 0.094 0.000 2.315 24 I HA -0.076 4.094 4.170 0.000 0.000 0.248 24 I C 0.070 176.332 176.117 0.242 0.000 1.117 24 I CA 1.442 62.836 61.300 0.157 0.000 1.404 24 I CB -0.064 38.017 38.000 0.135 0.000 1.071 24 I HN 0.589 nan 8.210 nan 0.000 0.419 25 D N 1.874 122.399 120.400 0.208 0.000 3.035 25 D HA 0.123 4.763 4.640 0.000 0.000 0.290 25 D C -0.379 176.102 176.300 0.302 0.000 1.360 25 D CA 0.108 54.284 54.000 0.294 0.000 0.862 25 D CB 0.402 41.297 40.800 0.158 0.000 1.078 25 D HN 0.413 nan 8.370 nan 0.000 0.487 26 Q N 1.264 121.179 119.800 0.191 0.000 2.309 26 Q HA 0.208 4.548 4.340 0.000 0.000 0.270 26 Q C -0.468 175.260 176.000 -0.452 0.000 1.023 26 Q CA -0.783 54.987 55.803 -0.056 0.000 0.758 26 Q CB 2.042 30.750 28.738 -0.049 0.000 1.247 26 Q HN 0.063 nan 8.270 nan 0.000 0.455 27 R N 2.334 122.413 120.500 -0.702 0.000 2.583 27 R HA 0.071 4.411 4.340 0.000 0.000 0.274 27 R C -0.793 175.179 176.300 -0.547 0.000 0.998 27 R CA 0.147 55.639 56.100 -1.013 0.000 1.081 27 R CB 0.441 30.409 30.300 -0.555 0.000 0.940 27 R HN 0.422 nan 8.270 nan 0.000 0.413 28 V N 7.326 126.934 119.914 -0.510 0.000 2.607 28 V HA 0.209 4.329 4.120 0.000 0.000 0.289 28 V C -1.867 174.103 176.094 -0.205 0.000 1.053 28 V CA -1.764 60.370 62.300 -0.277 0.000 0.996 28 V CB 1.345 33.042 31.823 -0.211 0.000 0.995 28 V HN 0.833 nan 8.190 nan 0.000 0.476 29 P HA 0.072 nan 4.420 nan 0.000 0.264 29 P C -0.077 177.180 177.300 -0.072 0.000 1.183 29 P CA 0.230 63.264 63.100 -0.111 0.000 0.763 29 P CB 0.305 31.947 31.700 -0.097 0.000 0.807 30 S N 1.289 116.953 115.700 -0.060 0.000 2.624 30 S HA 0.116 4.586 4.470 0.000 0.000 0.263 30 S C 1.370 175.971 174.600 0.001 0.000 1.287 30 S CA -0.154 58.026 58.200 -0.033 0.000 0.990 30 S CB 0.076 63.258 63.200 -0.030 0.000 0.950 30 S HN 0.414 nan 8.310 nan 0.000 0.561 31 T N 1.691 116.251 114.554 0.010 0.000 2.653 31 T HA -0.197 4.153 4.350 0.000 0.000 0.268 31 T C 1.793 176.515 174.700 0.037 0.000 1.035 31 T CA 2.326 64.444 62.100 0.029 0.000 1.154 31 T CB -0.897 67.984 68.868 0.022 0.000 0.862 31 T HN 0.778 nan 8.240 nan 0.000 0.441 32 N N 0.486 119.200 118.700 0.023 0.000 2.120 32 N HA -0.094 4.646 4.740 0.000 0.000 0.188 32 N C 1.840 177.367 175.510 0.029 0.000 1.024 32 N CA 1.341 54.405 53.050 0.024 0.000 0.852 32 N CB -0.017 38.478 38.487 0.013 0.000 1.003 32 N HN 0.526 nan 8.380 nan 0.000 0.424 33 E N -0.233 119.977 120.200 0.017 0.000 2.072 33 E HA -0.102 4.248 4.350 0.000 0.000 0.190 33 E C 1.959 178.587 176.600 0.046 0.000 0.982 33 E CA 0.705 57.111 56.400 0.011 0.000 0.803 33 E CB -0.075 29.606 29.700 -0.033 0.000 0.755 33 E HN 0.386 nan 8.360 nan 0.000 0.453 34 L N 0.777 122.044 121.223 0.074 0.000 2.056 34 L HA -0.143 4.197 4.340 0.000 0.000 0.207 34 L C 2.618 179.616 176.870 0.212 0.000 1.078 34 L CA 0.910 55.860 54.840 0.184 0.000 0.749 34 L CB -0.445 41.745 42.059 0.220 0.000 0.901 34 L HN 0.140 nan 8.230 nan 0.000 0.433 35 A N 0.088 122.988 122.820 0.134 0.000 1.908 35 A HA -0.212 4.108 4.320 0.000 0.000 0.218 35 A C 2.508 180.143 177.584 0.085 0.000 1.181 35 A CA 1.917 54.018 52.037 0.108 0.000 0.627 35 A CB -0.734 18.308 19.000 0.069 0.000 0.818 35 A HN 0.412 nan 8.150 nan 0.000 0.445 36 A N -1.456 121.407 122.820 0.071 0.000 1.898 36 A HA 0.056 4.376 4.320 0.000 0.000 0.216 36 A C 2.041 179.655 177.584 0.050 0.000 1.181 36 A CA 1.547 53.615 52.037 0.052 0.000 0.620 36 A CB -0.644 18.386 19.000 0.050 0.000 0.819 36 A HN 0.590 nan 8.150 nan 0.000 0.442 37 F N 0.521 120.401 119.950 -0.117 0.000 2.022 37 F HA -0.144 4.383 4.527 0.000 0.000 0.293 37 F C 2.424 178.088 175.800 -0.227 0.000 1.142 37 F CA 2.059 59.924 58.000 -0.224 0.000 1.177 37 F CB -0.492 38.273 39.000 -0.393 0.000 0.982 37 F HN 0.368 nan 8.300 nan 0.000 0.473 38 H N 0.650 119.744 119.070 0.039 0.000 2.561 38 H HA 0.010 4.566 4.556 0.000 0.000 0.278 38 H C 0.731 176.013 175.328 -0.077 0.000 1.014 38 H CA 1.052 57.059 56.048 -0.067 0.000 1.211 38 H CB -0.560 29.239 29.762 0.062 0.000 1.365 38 H HN 0.272 nan 8.280 nan 0.000 0.594 39 R N 0.835 121.344 120.500 0.014 0.000 3.205 39 R HA -0.158 4.182 4.340 0.000 0.000 0.249 39 R C -0.515 175.808 176.300 0.037 0.000 0.937 39 R CA 0.412 56.515 56.100 0.004 0.000 0.641 39 R CB -1.923 28.349 30.300 -0.046 0.000 1.114 39 R HN 0.571 nan 8.270 nan 0.000 0.451 40 I N -2.516 118.096 120.570 0.070 0.000 3.294 40 I HA 0.503 4.673 4.170 0.000 0.000 0.311 40 I C -0.018 176.132 176.117 0.055 0.000 1.111 40 I CA -1.401 59.937 61.300 0.062 0.000 0.976 40 I CB 1.319 39.367 38.000 0.079 0.000 1.260 40 I HN 0.068 nan 8.210 nan 0.000 0.474 41 N N 1.753 120.483 118.700 0.049 0.000 2.513 41 N HA 0.281 5.021 4.740 0.000 0.000 0.268 41 N C -2.050 173.490 175.510 0.050 0.000 1.180 41 N CA -1.430 51.646 53.050 0.043 0.000 0.948 41 N CB 1.091 39.601 38.487 0.038 0.000 1.083 41 N HN 0.318 nan 8.380 nan 0.000 0.455 42 P HA -0.159 nan 4.420 nan 0.000 0.215 42 P C 0.617 177.940 177.300 0.037 0.000 1.157 42 P CA 1.819 64.944 63.100 0.040 0.000 0.874 42 P CB 0.005 31.723 31.700 0.029 0.000 0.790 43 A N -1.209 121.628 122.820 0.029 0.000 2.024 43 A HA -0.192 4.128 4.320 0.000 0.000 0.220 43 A C 2.141 179.744 177.584 0.032 0.000 1.164 43 A CA 2.311 54.360 52.037 0.020 0.000 0.643 43 A CB -1.798 17.210 19.000 0.012 0.000 0.806 43 A HN 0.190 nan 8.150 nan 0.000 0.451 44 T N 0.024 114.612 114.554 0.058 0.000 2.770 44 T HA 0.081 4.431 4.350 0.000 0.000 0.263 44 T C 2.293 177.053 174.700 0.101 0.000 1.039 44 T CA 1.349 63.508 62.100 0.098 0.000 1.142 44 T CB -0.433 68.493 68.868 0.097 0.000 0.868 44 T HN 0.583 nan 8.240 nan 0.000 0.435 45 A N 1.786 124.655 122.820 0.082 0.000 1.902 45 A HA -0.113 4.207 4.320 0.000 0.000 0.217 45 A C 2.300 179.921 177.584 0.062 0.000 1.181 45 A CA 1.771 53.857 52.037 0.082 0.000 0.623 45 A CB -0.607 18.449 19.000 0.094 0.000 0.818 45 A HN 0.406 nan 8.150 nan 0.000 0.443 46 R N 0.042 120.568 120.500 0.043 0.000 2.083 46 R HA -0.168 4.173 4.340 0.000 0.000 0.237 46 R C 1.944 178.249 176.300 0.008 0.000 1.137 46 R CA 1.975 58.087 56.100 0.021 0.000 0.951 46 R CB -0.501 29.805 30.300 0.009 0.000 0.851 46 R HN 0.734 nan 8.270 nan 0.000 0.434 47 N N -1.010 117.686 118.700 -0.006 0.000 2.205 47 N HA -0.134 4.606 4.740 0.000 0.000 0.186 47 N C 1.714 177.230 175.510 0.010 0.000 1.015 47 N CA 0.845 53.850 53.050 -0.076 0.000 0.862 47 N CB -0.177 38.184 38.487 -0.211 0.000 0.986 47 N HN 0.378 nan 8.380 nan 0.000 0.429 48 G N 1.282 110.144 108.800 0.104 0.000 2.404 48 G HA2 -0.152 3.808 3.960 0.000 0.000 0.215 48 G HA3 -0.152 3.808 3.960 0.000 0.000 0.215 48 G C 1.486 176.430 174.900 0.073 0.000 1.174 48 G CA 0.289 45.469 45.100 0.134 0.000 0.780 48 G HN 0.117 nan 8.290 nan 0.000 0.537 49 L N 0.469 121.720 121.223 0.046 0.000 2.046 49 L HA -0.086 4.254 4.340 0.000 0.000 0.208 49 L C 3.165 180.051 176.870 0.026 0.000 1.077 49 L CA 1.539 56.396 54.840 0.029 0.000 0.747 49 L CB -0.800 41.270 42.059 0.018 0.000 0.896 49 L HN 0.163 nan 8.230 nan 0.000 0.432 50 T N 0.379 114.943 114.554 0.016 0.000 2.788 50 T HA -0.160 4.190 4.350 0.000 0.000 0.268 50 T C 1.920 176.628 174.700 0.015 0.000 1.044 50 T CA 0.877 62.981 62.100 0.007 0.000 1.139 50 T CB -0.173 68.684 68.868 -0.018 0.000 0.867 50 T HN 0.176 nan 8.240 nan 0.000 0.454 51 L N 1.041 122.277 121.223 0.023 0.000 2.079 51 L HA -0.041 4.299 4.340 0.000 0.000 0.210 51 L C 2.049 178.948 176.870 0.049 0.000 1.081 51 L CA 1.818 56.684 54.840 0.043 0.000 0.752 51 L CB -0.861 41.255 42.059 0.095 0.000 0.896 51 L HN 0.351 nan 8.230 nan 0.000 0.433 52 L N -1.376 119.876 121.223 0.048 0.000 2.217 52 L HA -0.139 4.202 4.340 0.000 0.000 0.211 52 L C 2.557 179.459 176.870 0.053 0.000 1.107 52 L CA 0.338 55.207 54.840 0.049 0.000 0.783 52 L CB -0.478 41.606 42.059 0.042 0.000 0.919 52 L HN 0.069 nan 8.230 nan 0.000 0.442 53 V N 0.276 120.219 119.914 0.049 0.000 2.270 53 V HA -0.261 3.859 4.120 0.000 0.000 0.245 53 V C 2.241 178.367 176.094 0.053 0.000 1.043 53 V CA 1.811 64.146 62.300 0.059 0.000 1.014 53 V CB -0.457 31.395 31.823 0.049 0.000 0.645 53 V HN 0.472 nan 8.190 nan 0.000 0.447 54 E N 0.315 120.538 120.200 0.039 0.000 2.396 54 E HA -0.141 4.209 4.350 0.000 0.000 0.200 54 E C 1.850 178.472 176.600 0.036 0.000 1.023 54 E CA 1.056 57.475 56.400 0.032 0.000 0.857 54 E CB -0.211 29.502 29.700 0.022 0.000 0.775 54 E HN 0.612 nan 8.360 nan 0.000 0.525 55 A N 0.142 122.988 122.820 0.043 0.000 2.308 55 A HA 0.371 4.691 4.320 0.000 0.000 0.217 55 A C 1.646 179.258 177.584 0.048 0.000 1.216 55 A CA 0.523 52.586 52.037 0.044 0.000 0.864 55 A CB 0.128 19.156 19.000 0.046 0.000 0.902 55 A HN 0.271 nan 8.150 nan 0.000 0.499 56 G N -0.502 108.333 108.800 0.057 0.000 2.136 56 G HA2 -0.255 3.705 3.960 0.000 0.000 0.242 56 G HA3 -0.255 3.705 3.960 0.000 0.000 0.242 56 G C 0.692 175.644 174.900 0.087 0.000 0.989 56 G CA 0.545 45.685 45.100 0.067 0.000 0.682 56 G HN 0.441 nan 8.290 nan 0.000 0.522 57 I N -0.628 119.994 120.570 0.087 0.000 2.703 57 I HA 0.291 4.461 4.170 0.000 0.000 0.259 57 I C 1.237 177.428 176.117 0.123 0.000 1.151 57 I CA 0.778 62.133 61.300 0.092 0.000 1.470 57 I CB 0.035 38.074 38.000 0.064 0.000 1.112 57 I HN 0.115 nan 8.210 nan 0.000 0.437 58 L N -0.236 121.060 121.223 0.123 0.000 2.354 58 L HA 0.439 4.779 4.340 0.000 0.000 0.264 58 L C -1.255 175.734 176.870 0.197 0.000 1.008 58 L CA -1.056 53.851 54.840 0.111 0.000 0.819 58 L CB 1.981 44.058 42.059 0.029 0.000 1.339 58 L HN 0.002 nan 8.230 nan 0.000 0.420 59 Y N -0.621 119.736 120.300 0.095 0.000 2.553 59 Y HA 0.671 5.221 4.550 0.000 0.000 0.347 59 Y C -0.869 175.104 175.900 0.122 0.000 1.019 59 Y CA -1.594 56.556 58.100 0.084 0.000 1.032 59 Y CB 1.370 39.866 38.460 0.061 0.000 1.284 59 Y HN 0.363 nan 8.280 nan 0.000 0.466 60 K N 2.221 122.742 120.400 0.201 0.000 2.201 60 K HA 0.324 4.644 4.320 0.000 0.000 0.278 60 K C -1.026 175.681 176.600 0.178 0.000 1.027 60 K CA -0.573 55.794 56.287 0.134 0.000 0.909 60 K CB 0.863 33.425 32.500 0.103 0.000 1.062 60 K HN 0.747 nan 8.250 nan 0.000 0.465 61 K N 4.622 125.107 120.400 0.141 0.000 2.334 61 K HA 0.224 4.544 4.320 0.000 0.000 0.265 61 K C -0.734 175.913 176.600 0.078 0.000 1.039 61 K CA -0.601 55.734 56.287 0.080 0.000 0.920 61 K CB 0.568 33.010 32.500 -0.097 0.000 1.160 61 K HN 0.603 nan 8.250 nan 0.000 0.451 62 R N 2.018 122.553 120.500 0.059 0.000 2.504 62 R HA -0.151 4.189 4.340 0.000 0.000 0.302 62 R C 1.013 177.339 176.300 0.043 0.000 0.893 62 R CA 1.337 57.464 56.100 0.046 0.000 1.138 62 R CB -0.235 30.083 30.300 0.031 0.000 0.880 62 R HN 1.073 nan 8.270 nan 0.000 0.415 63 G N 2.490 111.316 108.800 0.044 0.000 2.189 63 G HA2 -0.318 3.642 3.960 0.000 0.000 0.267 63 G HA3 -0.318 3.642 3.960 0.000 0.000 0.267 63 G C 0.665 175.598 174.900 0.055 0.000 0.975 63 G CA 0.602 45.727 45.100 0.041 0.000 0.644 63 G HN 0.631 nan 8.290 nan 0.000 0.537 64 I N -0.472 120.149 120.570 0.085 0.000 3.345 64 I HA 0.546 4.716 4.170 0.000 0.000 0.258 64 I C 1.433 177.633 176.117 0.139 0.000 1.134 64 I CA 0.906 62.283 61.300 0.128 0.000 1.457 64 I CB 0.679 38.794 38.000 0.191 0.000 1.425 64 I HN 0.667 nan 8.210 nan 0.000 0.461 68 V N 1.544 121.444 119.914 -0.023 0.000 2.465 68 V HA 0.456 4.576 4.120 0.000 0.000 0.279 68 V C 0.210 176.500 176.094 0.325 0.000 1.045 68 V CA -0.667 61.693 62.300 0.100 0.000 0.938 68 V CB 1.338 33.205 31.823 0.072 0.000 0.986 68 V HN 0.723 nan 8.190 nan 0.000 0.467 69 S N 3.755 119.667 115.700 0.353 0.000 2.562 69 S HA 0.342 4.812 4.470 0.000 0.000 0.281 69 S C 1.418 176.125 174.600 0.178 0.000 1.333 69 S CA 0.065 58.458 58.200 0.322 0.000 1.052 69 S CB 1.267 64.590 63.200 0.205 0.000 0.884 69 S HN 1.020 nan 8.310 nan 0.000 0.506 70 A N 3.468 126.362 122.820 0.123 0.000 2.015 70 A HA -0.083 4.237 4.320 0.000 0.000 0.219 70 A C 1.935 179.552 177.584 0.055 0.000 1.163 70 A CA 1.514 53.598 52.037 0.079 0.000 0.646 70 A CB -0.586 18.443 19.000 0.047 0.000 0.806 70 A HN 0.986 nan 8.150 nan 0.000 0.448 71 Q N -1.057 118.772 119.800 0.049 0.000 2.280 71 Q HA 0.555 4.895 4.340 0.000 0.000 0.202 71 Q C 1.399 177.426 176.000 0.046 0.000 0.903 71 Q CA 0.530 56.356 55.803 0.038 0.000 0.948 71 Q CB -0.133 28.620 28.738 0.025 0.000 1.058 71 Q HN 0.386 nan 8.270 nan 0.000 0.493 72 A N 2.292 125.149 122.820 0.062 0.000 1.883 72 A HA -0.074 4.246 4.320 0.000 0.000 0.217 72 A C -0.316 177.295 177.584 0.044 0.000 1.186 72 A CA 1.164 53.237 52.037 0.061 0.000 0.624 72 A CB -1.329 17.715 19.000 0.072 0.000 0.822 72 A HN 0.401 nan 8.150 nan 0.000 0.444 73 P HA -0.164 nan 4.420 nan 0.000 0.216 73 P C 1.744 179.059 177.300 0.025 0.000 1.153 73 P CA 2.087 65.204 63.100 0.028 0.000 0.858 73 P CB -0.119 31.596 31.700 0.025 0.000 0.789 74 A N -0.972 121.864 122.820 0.026 0.000 1.930 74 A HA -0.148 4.172 4.320 0.000 0.000 0.217 74 A C 2.194 179.794 177.584 0.027 0.000 1.175 74 A CA 1.347 53.398 52.037 0.023 0.000 0.627 74 A CB -1.598 17.415 19.000 0.022 0.000 0.815 74 A HN 0.111 nan 8.150 nan 0.000 0.443 75 L N -0.675 120.566 121.223 0.031 0.000 2.056 75 L HA -0.148 4.192 4.340 0.000 0.000 0.207 75 L C 2.450 179.341 176.870 0.035 0.000 1.078 75 L CA 1.190 56.051 54.840 0.034 0.000 0.749 75 L CB -0.492 41.590 42.059 0.039 0.000 0.901 75 L HN 0.364 nan 8.230 nan 0.000 0.433 76 I N -0.507 120.083 120.570 0.033 0.000 2.252 76 I HA -0.270 3.900 4.170 0.000 0.000 0.245 76 I C 2.809 178.943 176.117 0.029 0.000 1.102 76 I CA 0.890 62.209 61.300 0.031 0.000 1.385 76 I CB -0.244 37.773 38.000 0.027 0.000 1.064 76 I HN 0.217 nan 8.210 nan 0.000 0.414 77 R N 1.608 122.122 120.500 0.023 0.000 2.070 77 R HA -0.175 4.165 4.340 0.000 0.000 0.233 77 R C 2.018 178.335 176.300 0.028 0.000 1.137 77 R CA 1.811 57.922 56.100 0.018 0.000 0.945 77 R CB -0.520 29.787 30.300 0.011 0.000 0.845 77 R HN 0.336 nan 8.270 nan 0.000 0.430 78 E N -0.230 119.989 120.200 0.032 0.000 2.085 78 E HA -0.208 4.142 4.350 0.000 0.000 0.194 78 E C 2.154 178.784 176.600 0.050 0.000 0.994 78 E CA 1.265 57.688 56.400 0.040 0.000 0.801 78 E CB -0.182 29.540 29.700 0.035 0.000 0.743 78 E HN 0.273 nan 8.360 nan 0.000 0.453 79 R N 0.939 121.468 120.500 0.047 0.000 2.073 79 R HA -0.106 4.234 4.340 0.000 0.000 0.234 79 R C 2.251 178.592 176.300 0.068 0.000 1.134 79 R CA 1.353 57.485 56.100 0.054 0.000 0.952 79 R CB 0.012 30.340 30.300 0.047 0.000 0.850 79 R HN 0.046 nan 8.270 nan 0.000 0.433 80 R N 0.151 120.689 120.500 0.064 0.000 2.120 80 R HA -0.104 4.236 4.340 0.000 0.000 0.234 80 R C 1.786 178.157 176.300 0.119 0.000 1.123 80 R CA 1.517 57.665 56.100 0.080 0.000 0.975 80 R CB -0.175 30.154 30.300 0.049 0.000 0.866 80 R HN 0.296 nan 8.270 nan 0.000 0.446 81 D N 0.568 121.028 120.400 0.099 0.000 2.117 81 D HA -0.088 4.552 4.640 0.000 0.000 0.198 81 D C 1.800 178.225 176.300 0.209 0.000 0.982 81 D CA 1.433 55.519 54.000 0.144 0.000 0.828 81 D CB -0.186 40.668 40.800 0.090 0.000 0.967 81 D HN 0.230 nan 8.370 nan 0.000 0.464 82 A N 0.857 123.759 122.820 0.136 0.000 1.969 82 A HA 0.010 4.330 4.320 0.000 0.000 0.218 82 A C 2.266 179.919 177.584 0.115 0.000 1.169 82 A CA 1.894 53.998 52.037 0.111 0.000 0.635 82 A CB -0.524 18.520 19.000 0.073 0.000 0.810 82 A HN 0.223 nan 8.150 nan 0.000 0.445 83 A N -1.083 121.817 122.820 0.133 0.000 1.930 83 A HA 0.024 4.344 4.320 0.000 0.000 0.217 83 A C 1.993 179.689 177.584 0.187 0.000 1.175 83 A CA 1.471 53.583 52.037 0.124 0.000 0.627 83 A CB -0.658 18.414 19.000 0.120 0.000 0.815 83 A HN 0.697 nan 8.150 nan 0.000 0.443 84 F N 1.186 121.208 119.950 0.119 0.000 2.102 84 F HA -0.045 4.482 4.527 0.000 0.000 0.298 84 F C 2.468 178.389 175.800 0.202 0.000 1.105 84 F CA 1.238 59.360 58.000 0.203 0.000 1.239 84 F CB -0.617 38.448 39.000 0.109 0.000 0.991 84 F HN 0.237 nan 8.300 nan 0.000 0.474 85 A N 0.633 123.459 122.820 0.011 0.000 1.877 85 A HA -0.068 4.252 4.320 0.000 0.000 0.216 85 A C 2.433 179.949 177.584 -0.113 0.000 1.186 85 A CA 2.074 54.041 52.037 -0.117 0.000 0.620 85 A CB -1.651 17.375 19.000 0.042 0.000 0.822 85 A HN 0.556 nan 8.150 nan 0.000 0.443 86 A N -1.370 121.422 122.820 -0.047 0.000 1.898 86 A HA -0.049 4.271 4.320 0.000 0.000 0.216 86 A C 2.301 179.817 177.584 -0.114 0.000 1.181 86 A CA 2.234 54.235 52.037 -0.060 0.000 0.620 86 A CB -1.102 17.881 19.000 -0.027 0.000 0.819 86 A HN 0.425 nan 8.150 nan 0.000 0.442 87 T N -1.830 112.640 114.554 -0.140 0.000 2.896 87 T HA -0.028 4.322 4.350 0.000 0.000 0.263 87 T C 1.505 175.917 174.700 -0.480 0.000 1.050 87 T CA 1.592 63.517 62.100 -0.292 0.000 1.140 87 T CB -0.284 68.390 68.868 -0.323 0.000 0.877 87 T HN 0.592 nan 8.240 nan 0.000 0.457 88 Y N -0.362 119.773 120.300 -0.275 0.000 2.522 88 Y HA 0.270 4.821 4.550 0.000 0.000 0.277 88 Y C 2.211 177.942 175.900 -0.281 0.000 1.104 88 Y CA -0.100 57.816 58.100 -0.307 0.000 1.260 88 Y CB 0.327 38.491 38.460 -0.493 0.000 1.151 88 Y HN -0.027 nan 8.280 nan 0.000 0.539 89 V N -1.098 118.710 119.914 -0.177 0.000 2.795 89 V HA 0.024 4.144 4.120 0.000 0.000 0.243 89 V C 2.346 178.390 176.094 -0.083 0.000 1.069 89 V CA 1.101 63.327 62.300 -0.123 0.000 1.089 89 V CB -0.859 30.884 31.823 -0.133 0.000 0.756 89 V HN 0.298 nan 8.190 nan 0.000 0.471 90 A N 1.866 124.634 122.820 -0.088 0.000 1.873 90 A HA -0.134 4.186 4.320 0.000 0.000 0.218 90 A C 0.725 178.269 177.584 -0.066 0.000 1.193 90 A CA 2.370 54.367 52.037 -0.066 0.000 0.629 90 A CB -1.968 16.993 19.000 -0.064 0.000 0.826 90 A HN 0.563 nan 8.150 nan 0.000 0.447 91 P HA -0.103 nan 4.420 nan 0.000 0.221 91 P C 1.740 179.006 177.300 -0.056 0.000 1.150 91 P CA 0.890 63.945 63.100 -0.075 0.000 0.800 91 P CB -0.142 31.502 31.700 -0.094 0.000 0.787 92 L N -0.771 120.424 121.223 -0.046 0.000 2.027 92 L HA -0.113 4.227 4.340 0.000 0.000 0.206 92 L C 2.347 179.207 176.870 -0.017 0.000 1.074 92 L CA 1.459 56.287 54.840 -0.020 0.000 0.745 92 L CB -0.548 41.504 42.059 -0.011 0.000 0.898 92 L HN -0.209 nan 8.230 nan 0.000 0.433 93 I N 0.146 120.701 120.570 -0.026 0.000 2.252 93 I HA -0.257 3.913 4.170 0.000 0.000 0.245 93 I C 2.160 178.264 176.117 -0.022 0.000 1.102 93 I CA 1.276 62.565 61.300 -0.018 0.000 1.385 93 I CB -1.412 36.576 38.000 -0.020 0.000 1.064 93 I HN 0.317 nan 8.210 nan 0.000 0.414 94 D N 0.678 121.058 120.400 -0.034 0.000 2.104 94 D HA -0.234 4.406 4.640 0.000 0.000 0.194 94 D C 2.124 178.403 176.300 -0.036 0.000 0.994 94 D CA 1.320 55.297 54.000 -0.038 0.000 0.830 94 D CB -0.145 40.621 40.800 -0.057 0.000 0.959 94 D HN 0.268 nan 8.370 nan 0.000 0.452 95 E N 0.286 120.458 120.200 -0.046 0.000 2.153 95 E HA -0.083 4.267 4.350 0.000 0.000 0.194 95 E C 1.933 178.463 176.600 -0.117 0.000 0.988 95 E CA 0.927 57.300 56.400 -0.044 0.000 0.811 95 E CB -0.170 29.502 29.700 -0.047 0.000 0.746 95 E HN -0.018 nan 8.360 nan 0.000 0.466 96 S N -0.340 115.293 115.700 -0.112 0.000 2.368 96 S HA -0.095 4.375 4.470 0.000 0.000 0.225 96 S C 1.861 176.361 174.600 -0.166 0.000 1.030 96 S CA 1.216 59.314 58.200 -0.170 0.000 0.999 96 S CB -0.266 62.961 63.200 0.044 0.000 0.844 96 S HN 0.315 nan 8.310 nan 0.000 0.459 97 I N 0.482 121.016 120.570 -0.060 0.000 2.252 97 I HA -0.188 3.982 4.170 0.000 0.000 0.245 97 I C 2.423 178.519 176.117 -0.034 0.000 1.102 97 I CA 1.513 62.796 61.300 -0.027 0.000 1.385 97 I CB -0.440 37.560 38.000 0.000 0.000 1.064 97 I HN 0.330 nan 8.210 nan 0.000 0.414 98 H N 1.212 120.199 119.070 -0.138 0.000 2.352 98 H HA -0.160 4.396 4.556 0.000 0.000 0.299 98 H C 1.790 177.010 175.328 -0.180 0.000 1.097 98 H CA 1.801 57.768 56.048 -0.134 0.000 1.311 98 H CB -0.022 29.664 29.762 -0.127 0.000 1.377 98 H HN 0.083 nan 8.280 nan 0.000 0.504 99 L N -0.164 120.827 121.223 -0.387 0.000 2.492 99 L HA 0.208 4.548 4.340 0.000 0.000 0.223 99 L C 1.711 178.349 176.870 -0.386 0.000 1.132 99 L CA 1.208 55.718 54.840 -0.550 0.000 0.850 99 L CB -0.492 41.015 42.059 -0.920 0.000 0.966 99 L HN 0.662 nan 8.230 nan 0.000 0.454 100 G N -1.431 107.221 108.800 -0.248 0.000 2.182 100 G HA2 -0.277 3.683 3.960 0.000 0.000 0.248 100 G HA3 -0.277 3.683 3.960 0.000 0.000 0.248 100 G C 0.159 175.142 174.900 0.140 0.000 1.042 100 G CA -0.384 44.685 45.100 -0.051 0.000 0.775 100 G HN 0.041 nan 8.290 nan 0.000 0.501 101 F N 1.413 121.355 119.950 -0.012 0.000 2.410 101 F HA 0.592 5.119 4.527 0.000 0.000 0.334 101 F C 1.565 177.365 175.800 0.000 0.000 1.134 101 F CA -0.563 57.433 58.000 -0.007 0.000 1.227 101 F CB 0.732 39.727 39.000 -0.009 0.000 1.194 101 F HN 0.260 nan 8.300 nan 0.000 0.571 102 T N -1.120 113.549 114.554 0.192 0.000 2.881 102 T HA 0.329 4.679 4.350 0.000 0.000 0.278 102 T C 1.309 176.072 174.700 0.105 0.000 0.982 102 T CA -0.781 61.385 62.100 0.111 0.000 0.989 102 T CB 1.299 70.207 68.868 0.067 0.000 1.058 102 T HN 0.660 nan 8.240 nan 0.000 0.529 103 R N 0.258 120.818 120.500 0.100 0.000 2.081 103 R HA -0.071 4.269 4.340 0.000 0.000 0.235 103 R C 2.448 178.862 176.300 0.190 0.000 1.131 103 R CA 1.562 57.745 56.100 0.138 0.000 0.960 103 R CB -1.021 29.372 30.300 0.155 0.000 0.856 103 R HN 0.807 nan 8.270 nan 0.000 0.436 104 A N 0.943 123.840 122.820 0.128 0.000 1.902 104 A HA -0.189 4.131 4.320 0.000 0.000 0.217 104 A C 2.157 179.777 177.584 0.060 0.000 1.181 104 A CA 1.556 53.656 52.037 0.106 0.000 0.623 104 A CB -0.531 18.496 19.000 0.046 0.000 0.818 104 A HN 0.319 nan 8.150 nan 0.000 0.443 105 R N -0.016 120.482 120.500 -0.005 0.000 2.083 105 R HA -0.136 4.204 4.340 0.000 0.000 0.237 105 R C 1.804 178.030 176.300 -0.125 0.000 1.137 105 R CA 1.909 57.938 56.100 -0.118 0.000 0.951 105 R CB -0.883 29.270 30.300 -0.245 0.000 0.851 105 R HN 0.507 nan 8.270 nan 0.000 0.434 106 I N 0.200 120.737 120.570 -0.055 0.000 2.226 106 I HA -0.244 3.926 4.170 0.000 0.000 0.245 106 I C 1.742 177.801 176.117 -0.096 0.000 1.100 106 I CA 1.824 63.088 61.300 -0.059 0.000 1.374 106 I CB -0.477 37.495 38.000 -0.046 0.000 1.057 106 I HN 0.284 nan 8.210 nan 0.000 0.413 107 H N 0.535 119.608 119.070 0.005 0.000 2.423 107 H HA 0.053 4.609 4.556 0.000 0.000 0.297 107 H C 2.202 177.524 175.328 -0.010 0.000 1.075 107 H CA 1.402 57.453 56.048 0.005 0.000 1.342 107 H CB -0.287 29.479 29.762 0.007 0.000 1.395 107 H HN 0.496 nan 8.280 nan 0.000 0.530 108 A N 0.861 123.730 122.820 0.081 0.000 1.929 108 A HA -0.061 4.259 4.320 0.000 0.000 0.216 108 A C 2.659 180.239 177.584 -0.007 0.000 1.176 108 A CA 0.607 52.657 52.037 0.022 0.000 0.628 108 A CB -0.727 18.264 19.000 -0.015 0.000 0.816 108 A HN 0.265 nan 8.150 nan 0.000 0.444 109 L N -1.026 120.175 121.223 -0.037 0.000 2.046 109 L HA -0.172 4.168 4.340 0.000 0.000 0.208 109 L C 2.538 179.406 176.870 -0.003 0.000 1.077 109 L CA 1.164 55.980 54.840 -0.040 0.000 0.747 109 L CB -0.334 41.689 42.059 -0.060 0.000 0.896 109 L HN 0.484 nan 8.230 nan 0.000 0.432 110 L N -0.186 121.042 121.223 0.009 0.000 2.012 110 L HA -0.266 4.074 4.340 0.000 0.000 0.210 110 L C 2.071 178.960 176.870 0.033 0.000 1.073 110 L CA 1.974 56.830 54.840 0.026 0.000 0.748 110 L CB -0.669 41.413 42.059 0.038 0.000 0.891 110 L HN 0.230 nan 8.230 nan 0.000 0.431 111 D N -1.056 119.366 120.400 0.038 0.000 2.144 111 D HA -0.227 4.413 4.640 0.000 0.000 0.200 111 D C 2.092 178.402 176.300 0.016 0.000 0.978 111 D CA 1.234 55.252 54.000 0.030 0.000 0.833 111 D CB -0.040 40.778 40.800 0.031 0.000 0.961 111 D HN 0.530 nan 8.370 nan 0.000 0.470 112 Q N 0.421 120.226 119.800 0.009 0.000 2.084 112 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 112 Q C 2.104 178.108 176.000 0.006 0.000 0.978 112 Q CA 1.088 56.892 55.803 0.002 0.000 0.844 112 Q CB 0.197 28.929 28.738 -0.010 0.000 0.898 112 Q HN 0.077 nan 8.270 nan 0.000 0.426 113 V N 0.501 120.422 119.914 0.011 0.000 2.379 113 V HA -0.212 3.908 4.120 0.000 0.000 0.245 113 V C 2.291 178.395 176.094 0.016 0.000 1.044 113 V CA 1.595 63.904 62.300 0.015 0.000 1.036 113 V CB -0.985 30.851 31.823 0.021 0.000 0.664 113 V HN 0.501 nan 8.190 nan 0.000 0.453 114 A N -0.292 122.539 122.820 0.018 0.000 1.908 114 A HA -0.269 4.051 4.320 0.000 0.000 0.218 114 A C 2.157 179.748 177.584 0.012 0.000 1.181 114 A CA 2.009 54.056 52.037 0.017 0.000 0.627 114 A CB -0.516 18.497 19.000 0.021 0.000 0.818 114 A HN 0.611 nan 8.150 nan 0.000 0.445 115 E N -0.675 119.532 120.200 0.011 0.000 2.268 115 E HA -0.034 4.316 4.350 0.000 0.000 0.195 115 E C 0.298 176.902 176.600 0.006 0.000 0.995 115 E CA 0.806 57.211 56.400 0.008 0.000 0.836 115 E CB 0.045 29.749 29.700 0.006 0.000 0.763 115 E HN 0.383 nan 8.360 nan 0.000 0.491 116 S N 0.491 116.196 115.700 0.008 0.000 2.395 116 S HA 0.296 4.766 4.470 0.000 0.000 0.207 116 S C -0.574 174.032 174.600 0.009 0.000 1.454 116 S CA -0.701 57.503 58.200 0.007 0.000 1.211 116 S CB 0.266 63.470 63.200 0.006 0.000 1.093 116 S HN 0.014 nan 8.310 nan 0.000 0.472 117 R N 0.000 120.506 120.500 0.009 0.000 2.786 117 R HA 0.000 4.340 4.340 0.000 0.000 0.208 117 R CA 0.000 56.107 56.100 0.011 0.000 0.921 117 R CB 0.000 30.306 30.300 0.010 0.000 0.687 117 R HN 0.000 nan 8.270 nan 0.000 0.535