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 3cjx_1_F DATA FIRST_RESID 12 DATA SEQUENCE KLLTVDTTAH PFLKALGGHE GTDIFPLFXD PYNGLXVXRA SFAPGLTLPL DATA SEQUENCE HFHTGTVHXY TISGCWYYTE YPGQKQTAGC YLYEPGGSIH QFNTPRDNEG DATA SEQUENCE QTEVIFXLSG CNVNFTQDGT YLGLSDAGVI KNWVDRAIRE QDNGLRYIAA DATA SEQUENCE AVPTYAA 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.605 176.600 0.008 0.000 0.988 12 K CA 0.000 56.291 56.287 0.006 0.000 0.838 12 K CB 0.000 32.504 32.500 0.006 0.000 1.064 13 L N 4.085 125.314 121.223 0.009 0.000 2.436 13 L HA 0.323 4.663 4.340 0.000 0.000 0.265 13 L C 0.248 177.128 176.870 0.018 0.000 1.168 13 L CA -0.656 54.190 54.840 0.011 0.000 0.815 13 L CB 0.406 42.470 42.059 0.007 0.000 1.109 13 L HN 0.456 nan 8.230 nan 0.000 0.462 14 L N 2.263 123.502 121.223 0.025 0.000 2.302 14 L HA 0.301 4.641 4.340 0.000 0.000 0.285 14 L C 0.119 177.014 176.870 0.042 0.000 1.090 14 L CA 0.158 55.021 54.840 0.039 0.000 0.866 14 L CB 0.693 42.788 42.059 0.060 0.000 1.244 14 L HN 0.580 nan 8.230 nan 0.000 0.435 15 T N 2.410 116.987 114.554 0.038 0.000 2.906 15 T HA 0.718 5.068 4.350 0.000 0.000 0.295 15 T C -0.902 173.826 174.700 0.046 0.000 1.061 15 T CA -0.389 61.731 62.100 0.033 0.000 1.000 15 T CB 1.893 70.771 68.868 0.017 0.000 1.103 15 T HN 0.104 nan 8.240 nan 0.000 0.486 16 V N 3.894 123.829 119.914 0.035 0.000 2.525 16 V HA 0.437 4.557 4.120 0.000 0.000 0.299 16 V C -0.829 175.235 176.094 -0.050 0.000 1.034 16 V CA -0.967 61.359 62.300 0.044 0.000 0.863 16 V CB 1.842 33.717 31.823 0.087 0.000 0.999 16 V HN 0.885 nan 8.190 nan 0.000 0.423 17 D N 3.208 123.587 120.400 -0.035 0.000 2.396 17 D HA 0.192 4.832 4.640 0.000 0.000 0.225 17 D C 1.338 177.477 176.300 -0.268 0.000 1.121 17 D CA 0.046 53.986 54.000 -0.100 0.000 0.853 17 D CB 2.018 42.808 40.800 -0.018 0.000 1.043 17 D HN 0.728 nan 8.370 nan 0.000 0.500 18 T N -0.433 113.818 114.554 -0.506 0.000 3.072 18 T HA -0.132 4.218 4.350 0.000 0.000 0.266 18 T C 1.570 176.119 174.700 -0.252 0.000 1.127 18 T CA 1.317 62.835 62.100 -0.969 0.000 1.107 18 T CB -0.232 68.109 68.868 -0.878 0.000 0.910 18 T HN 0.378 nan 8.240 nan 0.000 0.513 19 T N -1.501 113.008 114.554 -0.075 0.000 3.067 19 T HA 0.454 4.804 4.350 0.000 0.000 0.257 19 T C 2.082 176.816 174.700 0.057 0.000 1.105 19 T CA 0.384 62.510 62.100 0.045 0.000 1.104 19 T CB -0.344 68.537 68.868 0.021 0.000 0.925 19 T HN 0.415 nan 8.240 nan 0.000 0.498 20 A N 0.796 123.639 122.820 0.037 0.000 2.167 20 A HA 0.213 4.533 4.320 0.000 0.000 0.214 20 A C 0.746 178.168 177.584 -0.270 0.000 1.151 20 A CA 0.219 52.212 52.037 -0.074 0.000 0.735 20 A CB -0.310 18.650 19.000 -0.067 0.000 0.802 20 A HN 0.717 nan 8.150 nan 0.000 0.467 21 H N -1.698 117.531 119.070 0.263 0.000 3.008 21 H HA 0.358 4.914 4.556 -0.000 0.000 0.354 21 H C -2.923 172.601 175.328 0.327 0.000 1.252 21 H CA -1.601 54.595 56.048 0.246 0.000 1.117 21 H CB 1.599 31.478 29.762 0.197 0.000 1.857 21 H HN 0.060 nan 8.280 nan 0.000 0.547 22 P HA 0.153 nan 4.420 nan 0.000 0.276 22 P C -0.266 177.236 177.300 0.337 0.000 1.252 22 P CA -0.368 62.935 63.100 0.340 0.000 0.802 22 P CB 0.670 32.488 31.700 0.197 0.000 1.035 23 F N -0.205 119.822 119.950 0.127 0.000 2.496 23 F HA 0.112 4.639 4.527 0.000 0.000 0.344 23 F C 1.199 176.958 175.800 -0.068 0.000 1.155 23 F CA -0.009 58.019 58.000 0.047 0.000 1.302 23 F CB -0.276 38.769 39.000 0.075 0.000 1.159 23 F HN 0.044 nan 8.300 nan 0.000 0.595 24 L N 4.168 125.381 121.223 -0.017 0.000 2.410 24 L HA 0.140 4.480 4.340 0.000 0.000 0.273 24 L C 0.162 177.050 176.870 0.031 0.000 1.144 24 L CA -0.451 54.362 54.840 -0.045 0.000 0.863 24 L CB 0.105 42.090 42.059 -0.124 0.000 1.140 24 L HN 0.366 nan 8.230 nan 0.000 0.463 25 K N 3.270 123.681 120.400 0.017 0.000 2.172 25 K HA 0.424 4.744 4.320 0.000 0.000 0.276 25 K C 0.393 176.987 176.600 -0.009 0.000 1.013 25 K CA -0.291 56.005 56.287 0.015 0.000 0.913 25 K CB 1.522 34.028 32.500 0.010 0.000 1.055 25 K HN 0.732 nan 8.250 nan 0.000 0.461 26 A N 2.119 124.935 122.820 -0.007 0.000 2.303 26 A HA -0.191 4.129 4.320 0.000 0.000 0.286 26 A C 0.051 177.616 177.584 -0.032 0.000 1.429 26 A CA -0.010 52.020 52.037 -0.013 0.000 0.738 26 A CB -1.887 17.094 19.000 -0.032 0.000 1.149 26 A HN 0.595 nan 8.150 nan 0.000 0.364 27 L N 0.744 121.965 121.223 -0.003 0.000 2.578 27 L HA 0.433 4.773 4.340 0.000 0.000 0.279 27 L C 1.492 178.302 176.870 -0.101 0.000 1.227 27 L CA 2.054 56.895 54.840 0.002 0.000 0.900 27 L CB 0.252 42.367 42.059 0.093 0.000 1.144 27 L HN 2.024 nan 8.230 nan 0.000 0.496 28 G N 3.403 111.969 108.800 -0.390 0.000 2.341 28 G HA2 -0.070 3.890 3.960 0.000 0.000 0.292 28 G HA3 -0.070 3.890 3.960 0.000 0.000 0.292 28 G C 1.079 175.637 174.900 -0.570 0.000 1.021 28 G CA 0.830 45.345 45.100 -0.975 0.000 0.905 28 G HN 2.046 nan 8.290 nan 0.000 0.508 29 G N -1.417 107.166 108.800 -0.362 0.000 2.212 29 G HA2 -0.342 3.618 3.960 0.000 0.000 0.266 29 G HA3 -0.342 3.618 3.960 0.000 0.000 0.266 29 G C 0.365 175.085 174.900 -0.299 0.000 0.978 29 G CA 0.724 45.633 45.100 -0.318 0.000 0.632 29 G HN 1.237 nan 8.290 nan 0.000 0.537 30 H N 1.415 120.396 119.070 -0.147 0.000 3.205 30 H HA 0.344 4.900 4.556 0.000 0.000 0.262 30 H C 0.740 176.047 175.328 -0.034 0.000 1.333 30 H CA 0.129 56.137 56.048 -0.067 0.000 1.499 30 H CB 0.649 30.392 29.762 -0.032 0.000 1.609 30 H HN 0.483 nan 8.280 nan 0.000 0.498 31 E N 1.255 121.476 120.200 0.035 0.000 2.465 31 E HA 0.085 4.435 4.350 0.000 0.000 0.260 31 E C 1.230 177.874 176.600 0.073 0.000 0.980 31 E CA 1.131 57.550 56.400 0.031 0.000 0.927 31 E CB 0.122 29.827 29.700 0.009 0.000 0.934 31 E HN 0.882 nan 8.360 nan 0.000 0.459 32 G N 3.208 112.044 108.800 0.060 0.000 2.234 32 G HA2 -0.227 3.733 3.960 0.000 0.000 0.235 32 G HA3 -0.227 3.733 3.960 0.000 0.000 0.235 32 G C 0.232 175.182 174.900 0.082 0.000 0.997 32 G CA 0.190 45.341 45.100 0.085 0.000 0.623 32 G HN 0.643 nan 8.290 nan 0.000 0.514 33 T N 2.464 117.048 114.554 0.049 0.000 2.770 33 T HA 0.579 4.929 4.350 0.000 0.000 0.297 33 T C -1.176 173.454 174.700 -0.117 0.000 0.997 33 T CA -0.401 61.650 62.100 -0.082 0.000 0.949 33 T CB 1.732 70.612 68.868 0.019 0.000 0.941 33 T HN 0.228 nan 8.240 nan 0.000 0.457 34 D N 2.892 123.173 120.400 -0.198 0.000 2.362 34 D HA 0.534 5.174 4.640 0.000 0.000 0.247 34 D C -0.281 176.083 176.300 0.107 0.000 1.050 34 D CA -0.505 53.487 54.000 -0.013 0.000 0.839 34 D CB 1.798 42.606 40.800 0.014 0.000 1.283 34 D HN 0.249 nan 8.370 nan 0.000 0.477 35 I N 0.750 121.416 120.570 0.161 0.000 2.828 35 I HA 0.454 4.624 4.170 0.000 0.000 0.302 35 I C -0.934 175.081 176.117 -0.170 0.000 1.101 35 I CA -0.820 60.522 61.300 0.069 0.000 1.031 35 I CB 1.785 39.764 38.000 -0.034 0.000 1.231 35 I HN 0.247 nan 8.210 nan 0.000 0.427 36 F N 6.758 126.388 119.950 -0.533 0.000 2.577 36 F HA 0.553 5.080 4.527 0.000 0.000 0.344 36 F C -2.415 173.142 175.800 -0.406 0.000 1.145 36 F CA -2.322 55.266 58.000 -0.685 0.000 0.996 36 F CB 1.757 40.008 39.000 -1.248 0.000 1.248 36 F HN 0.166 nan 8.300 nan 0.000 0.447 37 P HA 0.237 nan 4.420 nan 0.000 0.275 37 P C -0.117 177.225 177.300 0.071 0.000 1.228 37 P CA -0.020 62.972 63.100 -0.180 0.000 0.786 37 P CB 2.040 33.392 31.700 -0.580 0.000 0.927 38 L N 1.010 122.257 121.223 0.040 0.000 2.614 38 L HA 0.399 4.739 4.340 0.000 0.000 0.185 38 L C 0.888 177.904 176.870 0.243 0.000 1.098 38 L CA 0.365 55.289 54.840 0.140 0.000 0.852 38 L CB -0.071 42.025 42.059 0.061 0.000 1.213 38 L HN 0.296 nan 8.230 nan 0.000 0.491 42 P HA -0.029 nan 4.420 nan 0.000 0.225 42 P C 0.820 177.746 177.300 -0.622 0.000 1.148 42 P CA 0.855 63.599 63.100 -0.592 0.000 0.779 42 P CB 0.054 31.220 31.700 -0.890 0.000 0.780 43 Y N -1.246 119.045 120.300 -0.015 0.000 2.347 43 Y HA 0.100 4.650 4.550 0.000 0.000 0.294 43 Y C 2.044 177.951 175.900 0.012 0.000 1.117 43 Y CA 0.619 58.714 58.100 -0.007 0.000 1.184 43 Y CB -1.052 37.399 38.460 -0.015 0.000 1.047 43 Y HN -0.042 nan 8.280 nan 0.000 0.546 44 N N -0.342 118.430 118.700 0.120 0.000 2.353 44 N HA 0.088 4.828 4.740 0.000 0.000 0.185 44 N C 0.880 176.428 175.510 0.064 0.000 1.098 44 N CA 1.012 54.122 53.050 0.100 0.000 0.872 44 N CB 0.327 38.891 38.487 0.128 0.000 0.970 44 N HN 0.368 nan 8.380 nan 0.000 0.467 45 G N 1.574 110.382 108.800 0.014 0.000 2.385 45 G HA2 -0.214 3.746 3.960 0.000 0.000 0.294 45 G HA3 -0.214 3.746 3.960 0.000 0.000 0.294 45 G C -0.539 174.391 174.900 0.051 0.000 1.070 45 G CA 0.455 45.556 45.100 0.002 0.000 1.172 45 G HN 0.349 nan 8.290 nan 0.000 0.516 51 A N 1.206 124.169 122.820 0.239 0.000 2.386 51 A HA 0.720 5.040 4.320 0.000 0.000 0.311 51 A C -1.066 176.477 177.584 -0.067 0.000 1.068 51 A CA -0.539 51.524 52.037 0.045 0.000 0.743 51 A CB 2.162 21.093 19.000 -0.115 0.000 1.258 51 A HN 0.391 nan 8.150 nan 0.000 0.429 52 S N 1.485 117.001 115.700 -0.307 0.000 2.707 52 S HA 0.711 5.181 4.470 0.000 0.000 0.312 52 S C -1.405 172.967 174.600 -0.380 0.000 1.116 52 S CA -0.349 57.673 58.200 -0.296 0.000 1.078 52 S CB -0.287 62.634 63.200 -0.465 0.000 0.997 52 S HN 0.410 nan 8.310 nan 0.000 0.477 53 F N 2.892 122.855 119.950 0.022 0.000 2.443 53 F HA 0.710 5.237 4.527 -0.000 0.000 0.335 53 F C 0.831 176.665 175.800 0.056 0.000 1.104 53 F CA -0.728 57.299 58.000 0.045 0.000 1.013 53 F CB 1.488 40.555 39.000 0.112 0.000 1.136 53 F HN 0.651 nan 8.300 nan 0.000 0.470 54 A N 3.607 126.567 122.820 0.233 0.000 2.296 54 A HA 0.646 4.966 4.320 0.000 0.000 0.264 54 A C -2.483 175.200 177.584 0.164 0.000 1.097 54 A CA -1.533 50.594 52.037 0.149 0.000 0.811 54 A CB -0.207 18.854 19.000 0.102 0.000 1.072 54 A HN 0.466 nan 8.150 nan 0.000 0.495 55 P HA 0.323 nan 4.420 nan 0.000 0.272 55 P C 0.729 178.081 177.300 0.087 0.000 1.240 55 P CA 1.428 64.586 63.100 0.097 0.000 0.791 55 P CB 0.451 32.193 31.700 0.071 0.000 0.978 56 G N 0.047 108.891 108.800 0.073 0.000 2.198 56 G HA2 -0.235 3.725 3.960 0.000 0.000 0.260 56 G HA3 -0.235 3.725 3.960 0.000 0.000 0.260 56 G C -0.238 174.700 174.900 0.063 0.000 1.025 56 G CA -0.169 44.969 45.100 0.062 0.000 0.769 56 G HN 0.380 nan 8.290 nan 0.000 0.507 57 L N -0.376 120.891 121.223 0.072 0.000 2.375 57 L HA 0.749 5.089 4.340 0.000 0.000 0.268 57 L C 0.352 177.245 176.870 0.038 0.000 1.058 57 L CA -0.557 54.335 54.840 0.087 0.000 0.803 57 L CB 1.935 44.092 42.059 0.162 0.000 1.212 57 L HN 0.098 nan 8.230 nan 0.000 0.451 58 T N 2.654 117.238 114.554 0.051 0.000 3.176 58 T HA 0.405 4.755 4.350 0.000 0.000 0.337 58 T C -0.161 174.565 174.700 0.043 0.000 0.957 58 T CA -0.525 61.587 62.100 0.019 0.000 1.092 58 T CB 0.630 69.504 68.868 0.010 0.000 1.018 58 T HN 0.259 nan 8.240 nan 0.000 0.473 59 L N 3.087 124.340 121.223 0.051 0.000 2.479 59 L HA 0.460 4.800 4.340 0.000 0.000 0.248 59 L C -1.899 174.923 176.870 -0.080 0.000 1.205 59 L CA -2.234 52.609 54.840 0.005 0.000 0.817 59 L CB 0.115 42.170 42.059 -0.007 0.000 1.162 59 L HN 0.280 nan 8.230 nan 0.000 0.486 60 P HA 0.146 nan 4.420 nan 0.000 0.274 60 P C -0.357 176.650 177.300 -0.489 0.000 1.246 60 P CA -0.424 62.518 63.100 -0.263 0.000 0.795 60 P CB 0.352 31.945 31.700 -0.180 0.000 1.006 61 L N 2.643 123.732 121.223 -0.222 0.000 2.500 61 L HA 0.213 4.553 4.340 0.000 0.000 0.272 61 L C 0.306 177.141 176.870 -0.057 0.000 1.149 61 L CA 0.206 54.984 54.840 -0.102 0.000 0.897 61 L CB -1.417 40.660 42.059 0.030 0.000 1.178 61 L HN 0.424 nan 8.230 nan 0.000 0.473 62 H N 3.957 123.124 119.070 0.161 0.000 2.587 62 H HA 0.378 4.934 4.556 0.000 0.000 0.325 62 H C -0.856 174.641 175.328 0.282 0.000 1.012 62 H CA -1.031 55.139 56.048 0.203 0.000 1.213 62 H CB 1.536 31.365 29.762 0.111 0.000 1.431 62 H HN 0.772 nan 8.280 nan 0.000 0.492 63 F N 5.051 125.222 119.950 0.367 0.000 2.472 63 F HA 0.156 4.683 4.527 -0.000 0.000 0.364 63 F C 0.421 176.374 175.800 0.255 0.000 1.090 63 F CA -0.452 57.714 58.000 0.276 0.000 1.188 63 F CB 0.261 39.452 39.000 0.319 0.000 1.105 63 F HN 0.592 nan 8.300 nan 0.000 0.536 64 H N 1.570 120.538 119.070 -0.170 0.000 2.476 64 H HA 0.329 4.885 4.556 -0.000 0.000 0.328 64 H C 0.688 175.900 175.328 -0.194 0.000 1.073 64 H CA -0.313 55.683 56.048 -0.087 0.000 1.229 64 H CB 1.288 30.987 29.762 -0.104 0.000 1.432 64 H HN 0.582 nan 8.280 nan 0.000 0.477 65 T N 0.434 114.982 114.554 -0.009 0.000 2.942 65 T HA 0.165 4.515 4.350 0.000 0.000 0.265 65 T C 1.095 175.757 174.700 -0.062 0.000 1.062 65 T CA 0.370 62.483 62.100 0.022 0.000 1.139 65 T CB -0.183 68.786 68.868 0.169 0.000 0.883 65 T HN 0.733 nan 8.240 nan 0.000 0.468 66 G N 1.226 110.025 108.800 -0.002 0.000 2.820 66 G HA2 0.534 4.494 3.960 0.000 0.000 0.291 66 G HA3 0.534 4.494 3.960 0.000 0.000 0.291 66 G C -0.321 174.622 174.900 0.072 0.000 1.323 66 G CA -0.375 44.746 45.100 0.035 0.000 1.055 66 G HN 0.462 nan 8.290 nan 0.000 0.520 67 T N -2.298 112.293 114.554 0.061 0.000 2.899 67 T HA 0.502 4.852 4.350 0.000 0.000 0.295 67 T C -0.274 174.417 174.700 -0.016 0.000 1.033 67 T CA -0.423 61.664 62.100 -0.022 0.000 1.084 67 T CB 1.431 70.313 68.868 0.023 0.000 0.979 67 T HN 0.420 nan 8.240 nan 0.000 0.532 68 V N 3.605 123.393 119.914 -0.211 0.000 2.540 68 V HA 0.443 4.563 4.120 0.000 0.000 0.302 68 V C -0.157 175.790 176.094 -0.244 0.000 1.035 68 V CA -0.886 61.320 62.300 -0.156 0.000 0.873 68 V CB 1.419 33.077 31.823 -0.275 0.000 0.992 68 V HN 0.948 nan 8.190 nan 0.000 0.428 72 T N 7.474 121.900 114.554 -0.213 0.000 2.728 72 T HA 0.366 4.716 4.350 0.000 0.000 0.296 72 T C 1.360 175.912 174.700 -0.246 0.000 0.940 72 T CA -0.170 61.910 62.100 -0.034 0.000 1.013 72 T CB 0.556 69.458 68.868 0.057 0.000 0.912 72 T HN 0.633 nan 8.240 nan 0.000 0.484 73 I N 1.899 122.491 120.570 0.037 0.000 2.339 73 I HA 0.015 4.185 4.170 0.000 0.000 0.245 73 I C 1.409 177.569 176.117 0.071 0.000 1.096 73 I CA 0.400 61.761 61.300 0.101 0.000 1.408 73 I CB 0.112 38.236 38.000 0.208 0.000 1.092 73 I HN 0.605 nan 8.210 nan 0.000 0.423 74 S N -0.808 114.949 115.700 0.096 0.000 2.671 74 S HA 0.782 5.252 4.470 0.000 0.000 0.277 74 S C -0.088 174.579 174.600 0.112 0.000 1.165 74 S CA -0.191 58.058 58.200 0.082 0.000 0.822 74 S CB 1.691 64.937 63.200 0.077 0.000 1.150 74 S HN 0.619 nan 8.310 nan 0.000 0.479 75 G N -0.339 108.514 108.800 0.087 0.000 2.512 75 G HA2 0.025 3.985 3.960 0.000 0.000 0.240 75 G HA3 0.025 3.985 3.960 0.000 0.000 0.240 75 G C -0.138 174.816 174.900 0.090 0.000 1.246 75 G CA -0.071 45.091 45.100 0.104 0.000 0.919 75 G HN 2.191 nan 8.290 nan 0.000 0.577 76 C N 1.030 120.407 119.300 0.128 0.000 3.113 76 C HA 0.811 5.271 4.460 0.000 0.000 0.376 76 C C -1.365 173.698 174.990 0.121 0.000 1.077 76 C CA 0.465 59.517 59.018 0.057 0.000 1.253 76 C CB 0.462 28.212 27.740 0.016 0.000 1.637 76 C HN 1.956 nan 8.230 nan 0.000 0.535 77 W N 5.230 126.421 121.300 -0.181 0.000 3.066 77 W HA 0.665 5.325 4.660 -0.000 0.000 0.330 77 W C -2.325 173.991 176.519 -0.338 0.000 1.253 77 W CA -0.911 56.181 57.345 -0.421 0.000 1.187 77 W CB 0.794 29.753 29.460 -0.835 0.000 1.434 77 W HN 1.014 nan 8.180 nan 0.000 0.572 78 Y N -0.856 119.246 120.300 -0.331 0.000 2.638 78 Y HA 0.680 5.230 4.550 -0.000 0.000 0.335 78 Y C -2.110 173.712 175.900 -0.130 0.000 1.155 78 Y CA -2.188 55.669 58.100 -0.406 0.000 1.046 78 Y CB 0.739 39.044 38.460 -0.257 0.000 1.303 78 Y HN 0.312 nan 8.280 nan 0.000 0.460 79 Y N 1.222 121.638 120.300 0.193 0.000 2.308 79 Y HA 0.319 4.869 4.550 -0.000 0.000 0.329 79 Y C 1.631 177.718 175.900 0.312 0.000 1.111 79 Y CA -0.387 57.855 58.100 0.235 0.000 1.179 79 Y CB 1.794 40.514 38.460 0.434 0.000 1.201 79 Y HN 0.893 nan 8.280 nan 0.000 0.483 80 T N 1.051 115.814 114.554 0.349 0.000 2.737 80 T HA -0.220 4.130 4.350 0.000 0.000 0.269 80 T C 1.158 175.961 174.700 0.172 0.000 1.040 80 T CA 2.008 64.268 62.100 0.266 0.000 1.142 80 T CB -0.046 68.901 68.868 0.132 0.000 0.861 80 T HN 0.575 nan 8.240 nan 0.000 0.456 81 E N -0.004 120.267 120.200 0.119 0.000 2.482 81 E HA 0.054 4.404 4.350 0.000 0.000 0.196 81 E C -0.335 175.921 176.600 -0.572 0.000 1.047 81 E CA 0.499 56.769 56.400 -0.217 0.000 0.869 81 E CB -0.032 29.474 29.700 -0.322 0.000 0.836 81 E HN 0.671 nan 8.360 nan 0.000 0.520 82 Y N -1.079 119.325 120.300 0.174 0.000 2.569 82 Y HA 0.212 4.762 4.550 0.000 0.000 0.310 82 Y C -1.891 174.053 175.900 0.073 0.000 1.021 82 Y CA -1.728 56.441 58.100 0.115 0.000 1.152 82 Y CB 1.084 39.633 38.460 0.148 0.000 1.140 82 Y HN 0.020 nan 8.280 nan 0.000 0.621 83 P HA -0.097 nan 4.420 nan 0.000 0.222 83 P C 1.565 178.746 177.300 -0.200 0.000 1.147 83 P CA 1.461 64.469 63.100 -0.154 0.000 0.790 83 P CB 0.332 31.895 31.700 -0.228 0.000 0.780 84 G N -0.338 108.414 108.800 -0.081 0.000 2.650 84 G HA2 -0.137 3.823 3.960 0.000 0.000 0.214 84 G HA3 -0.137 3.823 3.960 0.000 0.000 0.214 84 G C 0.879 175.737 174.900 -0.070 0.000 1.136 84 G CA 0.082 45.134 45.100 -0.080 0.000 0.789 84 G HN 0.362 nan 8.290 nan 0.000 0.536 85 Q N 0.878 120.652 119.800 -0.044 0.000 2.788 85 Q HA 0.225 4.565 4.340 0.000 0.000 0.278 85 Q C -0.474 175.413 176.000 -0.189 0.000 1.126 85 Q CA -0.268 55.482 55.803 -0.088 0.000 1.017 85 Q CB 0.817 29.526 28.738 -0.047 0.000 1.219 85 Q HN 0.260 nan 8.270 nan 0.000 0.503 86 K N 1.337 121.609 120.400 -0.214 0.000 2.326 86 K HA 0.131 4.451 4.320 0.000 0.000 0.275 86 K C 0.041 176.390 176.600 -0.418 0.000 1.018 86 K CA -0.129 55.981 56.287 -0.294 0.000 0.962 86 K CB 0.692 33.063 32.500 -0.215 0.000 0.953 86 K HN 0.189 nan 8.250 nan 0.000 0.475 87 Q N 2.338 121.708 119.800 -0.717 0.000 2.340 87 Q HA 0.179 4.519 4.340 0.000 0.000 0.259 87 Q C 0.064 175.777 176.000 -0.478 0.000 0.964 87 Q CA -0.207 55.147 55.803 -0.748 0.000 0.900 87 Q CB 1.632 29.535 28.738 -1.392 0.000 1.228 87 Q HN 0.798 nan 8.270 nan 0.000 0.449 88 T N -2.168 112.228 114.554 -0.264 0.000 2.807 88 T HA 0.775 5.125 4.350 0.000 0.000 0.277 88 T C 0.037 174.668 174.700 -0.115 0.000 1.006 88 T CA -0.751 61.265 62.100 -0.140 0.000 1.006 88 T CB 1.033 69.838 68.868 -0.105 0.000 1.274 88 T HN 0.537 nan 8.240 nan 0.000 0.569 89 A N -0.452 122.328 122.820 -0.066 0.000 2.603 89 A HA 0.441 4.761 4.320 0.000 0.000 0.235 89 A C 1.709 179.231 177.584 -0.103 0.000 1.035 89 A CA 0.663 52.659 52.037 -0.068 0.000 0.755 89 A CB -1.608 17.386 19.000 -0.011 0.000 0.954 89 A HN 2.467 nan 8.150 nan 0.000 0.511 90 G N 0.705 109.387 108.800 -0.197 0.000 2.184 90 G HA2 -0.261 3.699 3.960 0.000 0.000 0.264 90 G HA3 -0.261 3.699 3.960 0.000 0.000 0.264 90 G C 0.363 175.180 174.900 -0.137 0.000 0.975 90 G CA 0.321 45.356 45.100 -0.108 0.000 0.642 90 G HN 1.210 nan 8.290 nan 0.000 0.536 91 C N 0.113 119.258 119.300 -0.258 0.000 2.463 91 C HA 0.676 5.136 4.460 0.000 0.000 0.380 91 C C 0.289 175.273 174.990 -0.011 0.000 1.264 91 C CA -0.727 58.227 59.018 -0.107 0.000 2.161 91 C CB 0.182 27.827 27.740 -0.159 0.000 2.515 91 C HN 0.422 nan 8.230 nan 0.000 0.565 92 Y N 2.958 123.297 120.300 0.065 0.000 2.468 92 Y HA 0.781 5.331 4.550 0.000 0.000 0.342 92 Y C -0.909 175.068 175.900 0.130 0.000 1.021 92 Y CA -1.135 57.086 58.100 0.201 0.000 1.079 92 Y CB 0.977 39.611 38.460 0.291 0.000 1.226 92 Y HN 0.626 nan 8.280 nan 0.000 0.460 93 L N 6.608 127.389 121.223 -0.736 0.000 2.422 93 L HA 0.511 4.851 4.340 0.000 0.000 0.264 93 L C -2.382 173.993 176.870 -0.825 0.000 0.984 93 L CA -0.914 53.580 54.840 -0.576 0.000 0.819 93 L CB 1.819 43.748 42.059 -0.217 0.000 1.330 93 L HN 0.669 nan 8.230 nan 0.000 0.410 94 Y N 3.082 123.058 120.300 -0.539 0.000 2.350 94 Y HA 0.655 5.205 4.550 0.000 0.000 0.338 94 Y C -0.976 174.797 175.900 -0.211 0.000 0.961 94 Y CA -0.346 57.553 58.100 -0.336 0.000 1.100 94 Y CB 1.532 39.956 38.460 -0.060 0.000 1.179 94 Y HN 0.727 nan 8.280 nan 0.000 0.454 95 E N 8.835 128.520 120.200 -0.859 0.000 2.191 95 E HA 0.341 4.691 4.350 0.000 0.000 0.263 95 E C -2.630 173.477 176.600 -0.822 0.000 0.881 95 E CA -2.396 53.617 56.400 -0.644 0.000 0.757 95 E CB 1.907 31.343 29.700 -0.441 0.000 1.147 95 E HN 0.428 nan 8.360 nan 0.000 0.414 96 P HA 0.075 nan 4.420 nan 0.000 0.276 96 P C 0.084 177.259 177.300 -0.208 0.000 1.261 96 P CA -0.365 62.530 63.100 -0.341 0.000 0.800 96 P CB 0.610 32.286 31.700 -0.040 0.000 1.066 97 G N -1.380 107.322 108.800 -0.163 0.000 2.491 97 G HA2 0.356 4.316 3.960 0.000 0.000 0.242 97 G HA3 0.356 4.316 3.960 0.000 0.000 0.242 97 G C 0.906 175.605 174.900 -0.336 0.000 1.266 97 G CA 0.211 45.152 45.100 -0.264 0.000 0.844 97 G HN 0.844 nan 8.290 nan 0.000 0.571 98 G N -0.775 107.679 108.800 -0.577 0.000 2.213 98 G HA2 0.147 4.107 3.960 0.000 0.000 0.226 98 G HA3 0.147 4.107 3.960 0.000 0.000 0.226 98 G C 0.844 175.289 174.900 -0.759 0.000 0.992 98 G CA 0.804 45.591 45.100 -0.522 0.000 0.632 98 G HN 1.745 nan 8.290 nan 0.000 0.511 99 S N -0.403 114.866 115.700 -0.718 0.000 2.655 99 S HA 0.809 5.279 4.470 0.000 0.000 0.265 99 S C 0.086 174.411 174.600 -0.459 0.000 1.240 99 S CA 0.344 58.321 58.200 -0.372 0.000 0.986 99 S CB 0.900 64.162 63.200 0.103 0.000 0.985 99 S HN 1.388 nan 8.310 nan 0.000 0.562 100 I N 1.079 121.511 120.570 -0.229 0.000 2.466 100 I HA 0.542 4.712 4.170 0.000 0.000 0.289 100 I C -1.087 174.864 176.117 -0.277 0.000 1.026 100 I CA -0.457 60.797 61.300 -0.078 0.000 1.078 100 I CB 1.036 39.065 38.000 0.049 0.000 1.249 100 I HN 0.702 nan 8.210 nan 0.000 0.429 101 H N 5.259 124.286 119.070 -0.073 0.000 2.941 101 H HA 0.421 4.977 4.556 0.000 0.000 0.344 101 H C -1.575 173.686 175.328 -0.111 0.000 1.235 101 H CA -0.844 55.062 56.048 -0.238 0.000 1.149 101 H CB 2.393 31.657 29.762 -0.829 0.000 1.885 101 H HN 0.516 nan 8.280 nan 0.000 0.558 102 Q N 1.570 121.444 119.800 0.124 0.000 2.269 102 Q HA 0.227 4.567 4.340 0.000 0.000 0.263 102 Q C -1.746 174.447 176.000 0.323 0.000 0.983 102 Q CA -0.577 55.319 55.803 0.154 0.000 0.777 102 Q CB 1.765 30.540 28.738 0.062 0.000 1.273 102 Q HN 0.424 nan 8.270 nan 0.000 0.440 103 F N 4.024 124.030 119.950 0.093 0.000 2.429 103 F HA 0.443 4.970 4.527 -0.000 0.000 0.348 103 F C -0.549 175.108 175.800 -0.238 0.000 1.109 103 F CA 0.388 58.338 58.000 -0.083 0.000 1.232 103 F CB 0.695 39.500 39.000 -0.324 0.000 1.157 103 F HN 0.539 nan 8.300 nan 0.000 0.564 104 N N 2.590 120.800 118.700 -0.817 0.000 2.287 104 N HA 0.261 5.001 4.740 0.000 0.000 0.289 104 N C -1.659 173.389 175.510 -0.771 0.000 1.066 104 N CA -0.699 51.922 53.050 -0.714 0.000 0.841 104 N CB 2.162 40.042 38.487 -1.013 0.000 1.599 104 N HN 0.542 nan 8.380 nan 0.000 0.476 105 T N -1.441 112.919 114.554 -0.323 0.000 2.786 105 T HA 0.450 4.800 4.350 0.000 0.000 0.283 105 T C -2.896 171.807 174.700 0.005 0.000 0.992 105 T CA -2.110 59.920 62.100 -0.116 0.000 0.954 105 T CB 1.713 70.609 68.868 0.047 0.000 0.934 105 T HN 0.102 nan 8.240 nan 0.000 0.440 106 P HA 0.172 nan 4.420 nan 0.000 0.266 106 P C 0.841 178.189 177.300 0.080 0.000 1.193 106 P CA -0.368 62.811 63.100 0.131 0.000 0.770 106 P CB 0.631 32.409 31.700 0.129 0.000 0.836 107 R N 1.928 122.471 120.500 0.071 0.000 2.152 107 R HA -0.131 4.209 4.340 0.000 0.000 0.232 107 R C 1.044 177.371 176.300 0.044 0.000 1.117 107 R CA 1.621 57.754 56.100 0.054 0.000 0.981 107 R CB -0.361 29.967 30.300 0.046 0.000 0.870 107 R HN 0.633 nan 8.270 nan 0.000 0.451 108 D N -0.738 119.686 120.400 0.041 0.000 2.328 108 D HA -0.029 4.611 4.640 0.000 0.000 0.221 108 D C -0.317 176.002 176.300 0.033 0.000 1.072 108 D CA -0.153 53.865 54.000 0.030 0.000 0.850 108 D CB -0.398 40.413 40.800 0.019 0.000 0.922 108 D HN -0.133 nan 8.370 nan 0.000 0.516 109 N N 1.010 119.737 118.700 0.045 0.000 2.454 109 N HA 0.142 4.882 4.740 0.000 0.000 0.260 109 N C 1.504 177.039 175.510 0.042 0.000 1.218 109 N CA 0.743 53.822 53.050 0.048 0.000 0.904 109 N CB 0.633 39.162 38.487 0.069 0.000 1.065 109 N HN 0.424 nan 8.380 nan 0.000 0.462 110 E N 1.244 121.465 120.200 0.035 0.000 2.153 110 E HA 0.038 4.388 4.350 0.000 0.000 0.194 110 E C 1.059 177.679 176.600 0.033 0.000 0.988 110 E CA 1.425 57.843 56.400 0.029 0.000 0.811 110 E CB -0.243 29.471 29.700 0.024 0.000 0.746 110 E HN 0.716 nan 8.360 nan 0.000 0.466 111 G N -1.641 107.185 108.800 0.042 0.000 2.827 111 G HA2 0.405 4.365 3.960 0.000 0.000 0.202 111 G HA3 0.405 4.365 3.960 0.000 0.000 0.202 111 G C -1.108 173.829 174.900 0.061 0.000 1.185 111 G CA -0.220 44.905 45.100 0.042 0.000 0.920 111 G HN 0.104 nan 8.290 nan 0.000 0.550 112 Q N 0.528 120.359 119.800 0.051 0.000 2.340 112 Q HA 0.446 4.786 4.340 0.000 0.000 0.249 112 Q C -0.596 175.472 176.000 0.114 0.000 0.957 112 Q CA 0.377 56.222 55.803 0.069 0.000 0.882 112 Q CB 1.150 29.892 28.738 0.006 0.000 1.235 112 Q HN 0.346 nan 8.270 nan 0.000 0.439 113 T N 3.165 117.836 114.554 0.195 0.000 2.756 113 T HA 0.263 4.613 4.350 0.000 0.000 0.290 113 T C -0.381 174.496 174.700 0.296 0.000 0.985 113 T CA -0.689 61.570 62.100 0.264 0.000 0.955 113 T CB 0.735 69.809 68.868 0.344 0.000 0.930 113 T HN 0.207 nan 8.240 nan 0.000 0.451 114 E N 2.799 123.135 120.200 0.227 0.000 2.166 114 E HA 0.577 4.927 4.350 0.000 0.000 0.275 114 E C -0.149 176.616 176.600 0.275 0.000 0.941 114 E CA -0.603 55.921 56.400 0.207 0.000 0.784 114 E CB 2.032 31.812 29.700 0.134 0.000 1.115 114 E HN 0.512 nan 8.360 nan 0.000 0.399 115 V N 0.017 120.122 119.914 0.319 0.000 3.130 115 V HA 0.678 4.798 4.120 0.000 0.000 0.310 115 V C -0.435 175.871 176.094 0.354 0.000 1.158 115 V CA -1.089 61.428 62.300 0.363 0.000 1.029 115 V CB 2.416 34.484 31.823 0.409 0.000 1.057 115 V HN 0.647 nan 8.190 nan 0.000 0.436 116 I N 2.721 123.517 120.570 0.376 0.000 2.582 116 I HA 0.853 5.023 4.170 0.000 0.000 0.292 116 I C -1.182 175.146 176.117 0.351 0.000 1.066 116 I CA -0.728 60.724 61.300 0.253 0.000 1.053 116 I CB 1.851 39.966 38.000 0.191 0.000 1.241 116 I HN 0.956 nan 8.210 nan 0.000 0.421 120 S N 2.338 118.132 115.700 0.156 0.000 2.593 120 S HA 0.966 5.436 4.470 0.000 0.000 0.297 120 S C 0.276 174.934 174.600 0.098 0.000 1.112 120 S CA 0.211 58.487 58.200 0.127 0.000 1.043 120 S CB 1.604 64.887 63.200 0.138 0.000 1.054 120 S HN 1.511 nan 8.310 nan 0.000 0.516 121 G N 0.652 109.496 108.800 0.073 0.000 2.498 121 G HA2 -0.192 3.768 3.960 0.000 0.000 0.245 121 G HA3 -0.192 3.768 3.960 0.000 0.000 0.245 121 G C 0.037 174.958 174.900 0.037 0.000 1.204 121 G CA -0.118 45.016 45.100 0.057 0.000 0.933 121 G HN 1.815 nan 8.290 nan 0.000 0.574 122 C N -1.081 118.249 119.300 0.049 0.000 3.285 122 C HA 0.883 5.343 4.460 0.000 0.000 0.320 122 C C -0.599 174.426 174.990 0.058 0.000 1.411 122 C CA -0.941 58.088 59.018 0.018 0.000 1.429 122 C CB 1.427 29.167 27.740 0.001 0.000 1.812 122 C HN 1.014 nan 8.230 nan 0.000 0.454 123 N N 0.641 119.339 118.700 -0.004 0.000 2.424 123 N HA 0.612 5.352 4.740 0.000 0.000 0.271 123 N C -0.951 174.589 175.510 0.050 0.000 0.985 123 N CA -0.292 52.765 53.050 0.013 0.000 0.921 123 N CB 1.892 40.230 38.487 -0.248 0.000 1.149 123 N HN 0.676 nan 8.380 nan 0.000 0.492 124 V N 2.948 122.985 119.914 0.205 0.000 2.370 124 V HA 0.339 4.459 4.120 0.000 0.000 0.279 124 V C -0.108 176.025 176.094 0.065 0.000 1.029 124 V CA -0.883 61.483 62.300 0.109 0.000 0.870 124 V CB 0.833 32.783 31.823 0.212 0.000 0.984 124 V HN 0.494 nan 8.190 nan 0.000 0.451 125 N N 4.350 122.946 118.700 -0.173 0.000 2.455 125 N HA 0.668 5.408 4.740 0.000 0.000 0.280 125 N C -0.873 174.407 175.510 -0.383 0.000 1.055 125 N CA -0.106 52.908 53.050 -0.059 0.000 0.961 125 N CB 1.288 39.784 38.487 0.014 0.000 1.121 125 N HN 0.462 nan 8.380 nan 0.000 0.476 126 F N -0.978 118.995 119.950 0.038 0.000 2.640 126 F HA 0.489 5.016 4.527 -0.000 0.000 0.324 126 F C 0.796 176.601 175.800 0.008 0.000 1.077 126 F CA -0.766 57.241 58.000 0.011 0.000 0.965 126 F CB 1.419 40.447 39.000 0.045 0.000 1.351 126 F HN 0.252 nan 8.300 nan 0.000 0.487 127 T N -2.371 112.338 114.554 0.258 0.000 2.944 127 T HA 0.493 4.843 4.350 0.000 0.000 0.284 127 T C 0.736 175.504 174.700 0.114 0.000 1.010 127 T CA 0.018 62.200 62.100 0.137 0.000 1.025 127 T CB 1.383 70.308 68.868 0.095 0.000 1.079 127 T HN 0.717 nan 8.240 nan 0.000 0.516 128 Q N 0.485 120.322 119.800 0.063 0.000 2.181 128 Q HA -0.191 4.149 4.340 0.000 0.000 0.205 128 Q C 1.884 177.898 176.000 0.023 0.000 0.980 128 Q CA 2.360 58.182 55.803 0.031 0.000 0.862 128 Q CB -1.387 27.362 28.738 0.020 0.000 0.905 128 Q HN 0.913 nan 8.270 nan 0.000 0.429 129 D N -0.640 119.783 120.400 0.039 0.000 2.158 129 D HA -0.067 4.573 4.640 0.000 0.000 0.197 129 D C 1.448 177.768 176.300 0.033 0.000 0.995 129 D CA 2.500 56.521 54.000 0.035 0.000 0.846 129 D CB -0.341 40.488 40.800 0.048 0.000 0.941 129 D HN 0.898 nan 8.370 nan 0.000 0.456 130 G N -0.273 108.564 108.800 0.062 0.000 2.138 130 G HA2 -0.193 3.767 3.960 0.000 0.000 0.193 130 G HA3 -0.193 3.767 3.960 0.000 0.000 0.193 130 G C 0.350 175.362 174.900 0.187 0.000 0.998 130 G CA 0.591 45.708 45.100 0.027 0.000 0.668 130 G HN 0.622 nan 8.290 nan 0.000 0.516 131 T N -1.580 113.124 114.554 0.251 0.000 2.882 131 T HA 0.566 4.916 4.350 0.000 0.000 0.287 131 T C 0.059 174.970 174.700 0.352 0.000 0.992 131 T CA -0.717 61.542 62.100 0.265 0.000 1.076 131 T CB 2.247 71.203 68.868 0.147 0.000 0.961 131 T HN 0.847 nan 8.240 nan 0.000 0.490 132 Y N 2.622 123.002 120.300 0.134 0.000 2.442 132 Y HA 0.350 4.900 4.550 0.000 0.000 0.330 132 Y C 0.364 176.178 175.900 -0.143 0.000 1.129 132 Y CA -0.567 57.435 58.100 -0.164 0.000 1.365 132 Y CB 0.386 38.760 38.460 -0.142 0.000 1.233 132 Y HN 0.696 nan 8.280 nan 0.000 0.529 133 L N 4.892 125.620 121.223 -0.826 0.000 2.609 133 L HA 0.486 4.826 4.340 0.000 0.000 0.230 133 L C 0.997 177.424 176.870 -0.738 0.000 1.064 133 L CA 0.536 55.045 54.840 -0.552 0.000 0.873 133 L CB 0.351 42.236 42.059 -0.290 0.000 1.139 133 L HN 0.914 nan 8.230 nan 0.000 0.490 134 G N -0.271 107.756 108.800 -1.288 0.000 2.344 134 G HA2 0.331 4.291 3.960 0.000 0.000 0.282 134 G HA3 0.331 4.291 3.960 0.000 0.000 0.282 134 G C -2.328 172.299 174.900 -0.455 0.000 1.281 134 G CA -0.511 44.169 45.100 -0.701 0.000 0.877 134 G HN -0.119 nan 8.290 nan 0.000 0.494 135 L N -0.533 120.606 121.223 -0.141 0.000 2.556 135 L HA 0.753 5.093 4.340 0.000 0.000 0.257 135 L C -1.056 175.758 176.870 -0.094 0.000 0.955 135 L CA -0.635 54.169 54.840 -0.059 0.000 0.850 135 L CB 2.299 44.385 42.059 0.044 0.000 1.398 135 L HN 0.701 nan 8.230 nan 0.000 0.412 136 S N 2.244 117.862 115.700 -0.137 0.000 2.733 136 S HA 0.515 4.985 4.470 0.000 0.000 0.294 136 S C -1.525 172.944 174.600 -0.218 0.000 1.149 136 S CA -0.847 57.196 58.200 -0.261 0.000 1.034 136 S CB 1.319 64.308 63.200 -0.352 0.000 1.015 136 S HN 0.689 nan 8.310 nan 0.000 0.486 137 D N 1.598 121.859 120.400 -0.232 0.000 2.525 137 D HA 0.590 5.230 4.640 0.000 0.000 0.249 137 D C 1.184 177.348 176.300 -0.227 0.000 1.072 137 D CA -0.801 53.095 54.000 -0.174 0.000 1.067 137 D CB 0.775 41.498 40.800 -0.129 0.000 1.282 137 D HN 0.364 nan 8.370 nan 0.000 0.587 138 A N 0.025 122.737 122.820 -0.181 0.000 1.948 138 A HA -0.037 4.283 4.320 0.000 0.000 0.220 138 A C 2.052 179.482 177.584 -0.256 0.000 1.177 138 A CA 2.442 54.359 52.037 -0.200 0.000 0.636 138 A CB -1.548 17.353 19.000 -0.165 0.000 0.815 138 A HN 0.703 nan 8.150 nan 0.000 0.449 139 G N -0.631 108.010 108.800 -0.265 0.000 2.440 139 G HA2 -0.145 3.815 3.960 0.000 0.000 0.218 139 G HA3 -0.145 3.815 3.960 0.000 0.000 0.218 139 G C 1.513 176.255 174.900 -0.263 0.000 1.154 139 G CA 1.318 46.265 45.100 -0.255 0.000 0.767 139 G HN 0.346 nan 8.290 nan 0.000 0.552 140 V N 1.518 121.224 119.914 -0.347 0.000 2.307 140 V HA -0.106 4.014 4.120 0.000 0.000 0.245 140 V C 2.778 178.384 176.094 -0.812 0.000 1.045 140 V CA 1.098 63.074 62.300 -0.540 0.000 1.024 140 V CB -0.293 31.158 31.823 -0.621 0.000 0.651 140 V HN 0.275 nan 8.190 nan 0.000 0.449 141 I N 0.245 120.401 120.570 -0.691 0.000 2.315 141 I HA -0.194 3.976 4.170 0.000 0.000 0.248 141 I C 2.369 178.338 176.117 -0.247 0.000 1.117 141 I CA 1.579 62.571 61.300 -0.514 0.000 1.404 141 I CB -1.240 36.571 38.000 -0.315 0.000 1.071 141 I HN 0.378 nan 8.210 nan 0.000 0.419 142 K N 1.140 121.398 120.400 -0.236 0.000 2.097 142 K HA -0.170 4.150 4.320 0.000 0.000 0.205 142 K C 1.826 178.385 176.600 -0.068 0.000 1.050 142 K CA 1.304 57.498 56.287 -0.155 0.000 0.938 142 K CB 0.093 32.518 32.500 -0.124 0.000 0.718 142 K HN 0.233 nan 8.250 nan 0.000 0.442 143 N N 0.289 118.940 118.700 -0.082 0.000 2.120 143 N HA -0.162 4.578 4.740 0.000 0.000 0.188 143 N C 1.408 177.003 175.510 0.142 0.000 1.024 143 N CA 1.132 54.190 53.050 0.014 0.000 0.852 143 N CB -0.364 38.125 38.487 0.003 0.000 1.003 143 N HN 0.315 nan 8.380 nan 0.000 0.424 144 W N 1.275 122.544 121.300 -0.052 0.000 2.355 144 W HA 0.022 4.682 4.660 0.000 0.000 0.309 144 W C 2.285 178.762 176.519 -0.070 0.000 1.206 144 W CA 0.120 57.435 57.345 -0.051 0.000 1.284 144 W CB -1.244 28.190 29.460 -0.043 0.000 1.145 144 W HN -0.144 nan 8.180 nan 0.000 0.502 145 V N 0.870 120.855 119.914 0.118 0.000 2.287 145 V HA -0.298 3.822 4.120 0.000 0.000 0.248 145 V C 2.068 178.158 176.094 -0.006 0.000 1.053 145 V CA 2.374 64.657 62.300 -0.029 0.000 1.027 145 V CB -0.899 30.796 31.823 -0.214 0.000 0.646 145 V HN 0.005 nan 8.190 nan 0.000 0.447 146 D N 0.115 120.538 120.400 0.039 0.000 2.117 146 D HA -0.171 4.469 4.640 0.000 0.000 0.197 146 D C 2.294 178.616 176.300 0.037 0.000 0.987 146 D CA 1.597 55.635 54.000 0.062 0.000 0.829 146 D CB -0.299 40.547 40.800 0.077 0.000 0.961 146 D HN 0.610 nan 8.370 nan 0.000 0.460 147 R N 0.777 121.305 120.500 0.046 0.000 2.189 147 R HA 0.187 4.527 4.340 0.000 0.000 0.218 147 R C 2.008 178.312 176.300 0.007 0.000 1.074 147 R CA 1.151 57.269 56.100 0.030 0.000 0.991 147 R CB -0.219 30.106 30.300 0.042 0.000 0.883 147 R HN 0.028 nan 8.270 nan 0.000 0.457 148 A N 1.715 124.537 122.820 0.003 0.000 1.929 148 A HA 0.041 4.361 4.320 0.000 0.000 0.216 148 A C 2.157 179.719 177.584 -0.037 0.000 1.176 148 A CA 0.827 52.850 52.037 -0.023 0.000 0.628 148 A CB -0.346 18.637 19.000 -0.029 0.000 0.816 148 A HN 0.289 nan 8.150 nan 0.000 0.444 149 I N -0.521 120.027 120.570 -0.038 0.000 2.208 149 I HA -0.294 3.876 4.170 0.000 0.000 0.245 149 I C 2.988 179.084 176.117 -0.035 0.000 1.097 149 I CA 1.416 62.686 61.300 -0.051 0.000 1.363 149 I CB -0.221 37.758 38.000 -0.036 0.000 1.051 149 I HN 0.237 nan 8.210 nan 0.000 0.413 150 R N 0.108 120.596 120.500 -0.019 0.000 2.062 150 R HA -0.095 4.245 4.340 0.000 0.000 0.229 150 R C 2.095 178.386 176.300 -0.014 0.000 1.128 150 R CA 1.356 57.447 56.100 -0.014 0.000 0.960 150 R CB -1.071 29.226 30.300 -0.006 0.000 0.855 150 R HN 0.557 nan 8.270 nan 0.000 0.432 151 E N 0.773 120.964 120.200 -0.015 0.000 2.077 151 E HA -0.169 4.181 4.350 0.000 0.000 0.193 151 E C 2.015 178.605 176.600 -0.017 0.000 0.989 151 E CA 1.308 57.698 56.400 -0.017 0.000 0.800 151 E CB -0.031 29.656 29.700 -0.022 0.000 0.746 151 E HN 0.528 nan 8.360 nan 0.000 0.452 152 Q N 0.240 120.028 119.800 -0.021 0.000 2.320 152 Q HA -0.003 4.337 4.340 0.000 0.000 0.201 152 Q C -0.461 175.532 176.000 -0.011 0.000 0.910 152 Q CA -0.080 55.714 55.803 -0.016 0.000 0.946 152 Q CB 0.579 29.304 28.738 -0.021 0.000 1.062 152 Q HN 0.127 nan 8.270 nan 0.000 0.503 153 D N 1.695 122.087 120.400 -0.014 0.000 2.737 153 D HA -0.176 4.464 4.640 0.000 0.000 0.233 153 D C -0.563 175.732 176.300 -0.008 0.000 1.155 153 D CA 0.642 54.637 54.000 -0.008 0.000 0.667 153 D CB -0.849 39.953 40.800 0.002 0.000 1.060 153 D HN 0.318 nan 8.370 nan 0.000 0.427 154 N N -0.018 118.661 118.700 -0.036 0.000 2.444 154 N HA 0.277 5.017 4.740 0.000 0.000 0.271 154 N C 1.064 176.501 175.510 -0.122 0.000 1.069 154 N CA 0.436 53.449 53.050 -0.061 0.000 0.965 154 N CB 1.257 39.678 38.487 -0.110 0.000 1.092 154 N HN 0.139 nan 8.380 nan 0.000 0.476 155 G N 3.936 112.653 108.800 -0.139 0.000 3.314 155 G HA2 0.084 4.044 3.960 0.000 0.000 0.238 155 G HA3 0.084 4.044 3.960 0.000 0.000 0.238 155 G C 0.954 175.507 174.900 -0.578 0.000 1.184 155 G CA -0.292 44.685 45.100 -0.205 0.000 0.806 155 G HN 0.624 nan 8.290 nan 0.000 0.536 156 L N -0.539 120.209 121.223 -0.792 0.000 2.476 156 L HA 0.701 5.041 4.340 0.000 0.000 0.264 156 L C -0.577 176.130 176.870 -0.272 0.000 1.224 156 L CA -0.585 53.809 54.840 -0.744 0.000 0.821 156 L CB 0.790 42.478 42.059 -0.618 0.000 1.101 156 L HN -0.059 nan 8.230 nan 0.000 0.488 157 R N 1.503 121.951 120.500 -0.088 0.000 2.744 157 R HA 0.704 5.044 4.340 0.000 0.000 0.279 157 R C -1.234 175.120 176.300 0.090 0.000 0.977 157 R CA -0.511 55.558 56.100 -0.051 0.000 0.906 157 R CB 1.638 31.906 30.300 -0.053 0.000 1.197 157 R HN 0.857 nan 8.270 nan 0.000 0.463 158 Y N -1.305 118.980 120.300 -0.023 0.000 2.581 158 Y HA 0.780 5.330 4.550 0.000 0.000 0.345 158 Y C -0.588 175.299 175.900 -0.022 0.000 1.036 158 Y CA -1.723 56.379 58.100 0.003 0.000 1.042 158 Y CB 1.165 39.608 38.460 -0.028 0.000 1.289 158 Y HN 0.384 nan 8.280 nan 0.000 0.471 159 I N 2.812 123.471 120.570 0.149 0.000 2.441 159 I HA 0.592 4.762 4.170 0.000 0.000 0.287 159 I C 0.148 176.196 176.117 -0.115 0.000 1.049 159 I CA -0.642 60.672 61.300 0.023 0.000 1.381 159 I CB 0.464 38.587 38.000 0.206 0.000 1.409 159 I HN 0.854 nan 8.210 nan 0.000 0.523 160 A N 5.241 127.933 122.820 -0.213 0.000 2.414 160 A HA 0.853 5.173 4.320 0.000 0.000 0.306 160 A C -0.452 177.014 177.584 -0.197 0.000 1.054 160 A CA -0.673 51.221 52.037 -0.237 0.000 0.724 160 A CB 1.572 20.483 19.000 -0.148 0.000 1.267 160 A HN 0.792 nan 8.150 nan 0.000 0.418 161 A N 1.480 124.177 122.820 -0.206 0.000 2.252 161 A HA 0.693 5.013 4.320 0.000 0.000 0.309 161 A C 0.586 178.228 177.584 0.097 0.000 1.285 161 A CA 0.212 52.228 52.037 -0.035 0.000 0.900 161 A CB -0.004 19.003 19.000 0.012 0.000 1.157 161 A HN 2.110 nan 8.150 nan 0.000 0.536 162 A N 2.170 125.017 122.820 0.044 0.000 2.366 162 A HA 0.513 4.833 4.320 0.000 0.000 0.249 162 A C 0.585 178.072 177.584 -0.161 0.000 1.084 162 A CA -0.180 51.862 52.037 0.007 0.000 0.794 162 A CB 0.271 19.243 19.000 -0.047 0.000 1.034 162 A HN 1.720 nan 8.150 nan 0.000 0.491 163 V N 2.390 121.964 119.914 -0.568 0.000 2.655 163 V HA 0.237 4.357 4.120 0.000 0.000 0.300 163 V C -1.858 173.981 176.094 -0.425 0.000 1.044 163 V CA -1.275 60.418 62.300 -1.011 0.000 1.095 163 V CB 0.340 31.464 31.823 -1.165 0.000 0.952 163 V HN 0.863 nan 8.190 nan 0.000 0.485 164 P HA 0.292 nan 4.420 nan 0.000 0.269 164 P C -0.591 176.579 177.300 -0.216 0.000 1.217 164 P CA 0.170 63.154 63.100 -0.193 0.000 0.783 164 P CB 0.422 32.033 31.700 -0.147 0.000 0.898 165 T N -2.274 112.175 114.554 -0.174 0.000 2.762 165 T HA 0.433 4.783 4.350 0.000 0.000 0.301 165 T C -0.892 173.710 174.700 -0.164 0.000 1.299 165 T CA -0.786 61.202 62.100 -0.187 0.000 1.005 165 T CB 0.094 68.909 68.868 -0.088 0.000 1.377 165 T HN 0.068 nan 8.240 nan 0.000 0.504 166 Y N 1.330 121.609 120.300 -0.035 0.000 2.610 166 Y HA 0.449 4.999 4.550 -0.000 0.000 0.332 166 Y C 1.348 177.234 175.900 -0.022 0.000 1.201 166 Y CA 0.307 58.393 58.100 -0.025 0.000 1.465 166 Y CB 0.067 38.514 38.460 -0.021 0.000 1.283 166 Y HN 0.962 nan 8.280 nan 0.000 0.563 167 A N 3.295 126.205 122.820 0.150 0.000 2.477 167 A HA 0.529 4.849 4.320 0.000 0.000 0.246 167 A C 0.579 178.203 177.584 0.067 0.000 1.078 167 A CA -0.178 51.905 52.037 0.076 0.000 0.770 167 A CB -0.354 18.680 19.000 0.057 0.000 1.011 167 A HN 0.952 nan 8.150 nan 0.000 0.494 168 A N 0.000 122.844 122.820 0.041 0.000 2.254 168 A HA 0.000 4.320 4.320 0.000 0.000 0.244 168 A CA 0.000 52.053 52.037 0.026 0.000 0.836 168 A CB 0.000 19.009 19.000 0.016 0.000 0.831 168 A HN 0.000 nan 8.150 nan 0.000 0.486