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 2q9e_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKXELDKAI DATA SEQUENCE GRNTAGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.768 176.300 -0.887 0.000 1.140 1 M CA 0.000 54.777 55.300 -0.872 0.000 0.988 1 M CB 0.000 31.675 32.600 -1.541 0.000 1.302 2 N N 2.557 120.855 118.700 -0.671 0.000 2.774 2 N HA 0.529 5.269 4.740 -0.000 0.000 0.264 2 N C 0.039 175.380 175.510 -0.282 0.000 1.415 2 N CA -0.809 52.040 53.050 -0.335 0.000 0.815 2 N CB 0.486 38.925 38.487 -0.081 0.000 1.514 2 N HN 0.634 nan 8.380 nan 0.000 0.523 3 I N -0.322 120.171 120.570 -0.128 0.000 2.315 3 I HA -0.082 4.088 4.170 -0.000 0.000 0.251 3 I C 1.047 176.998 176.117 -0.277 0.000 1.125 3 I CA 1.462 62.640 61.300 -0.203 0.000 1.392 3 I CB -0.492 37.342 38.000 -0.277 0.000 1.065 3 I HN 0.628 nan 8.210 nan 0.000 0.424 4 F N 0.891 120.770 119.950 -0.119 0.000 2.113 4 F HA -0.157 4.370 4.527 -0.000 0.000 0.297 4 F C 2.473 178.318 175.800 0.074 0.000 1.103 4 F CA 1.819 59.800 58.000 -0.032 0.000 1.248 4 F CB -0.547 38.413 39.000 -0.068 0.000 0.999 4 F HN 0.106 nan 8.300 nan 0.000 0.475 5 E N -0.119 120.146 120.200 0.108 0.000 2.106 5 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 5 E C 2.168 178.718 176.600 -0.082 0.000 0.984 5 E CA 1.174 57.572 56.400 -0.003 0.000 0.806 5 E CB -0.279 29.349 29.700 -0.119 0.000 0.750 5 E HN 0.433 nan 8.360 nan 0.000 0.458 6 M N 0.853 120.316 119.600 -0.227 0.000 2.067 6 M HA -0.192 4.288 4.480 -0.000 0.000 0.260 6 M C 2.161 178.380 176.300 -0.135 0.000 1.069 6 M CA 1.585 56.666 55.300 -0.366 0.000 1.117 6 M CB -0.032 32.291 32.600 -0.461 0.000 1.334 6 M HN 0.133 nan 8.290 nan 0.000 0.407 7 L N -0.213 120.962 121.223 -0.081 0.000 2.141 7 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 7 L C 2.624 179.453 176.870 -0.068 0.000 1.094 7 L CA 0.987 55.781 54.840 -0.077 0.000 0.763 7 L CB -0.585 41.367 42.059 -0.179 0.000 0.908 7 L HN 0.342 nan 8.230 nan 0.000 0.437 8 R N 0.871 121.360 120.500 -0.018 0.000 2.096 8 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 8 R C 1.958 178.234 176.300 -0.041 0.000 1.127 8 R CA 1.641 57.670 56.100 -0.118 0.000 0.968 8 R CB -0.533 29.748 30.300 -0.032 0.000 0.861 8 R HN 0.302 nan 8.270 nan 0.000 0.440 9 I N 0.279 120.869 120.570 0.034 0.000 2.286 9 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 9 I C 1.327 177.505 176.117 0.101 0.000 1.104 9 I CA 1.418 62.771 61.300 0.089 0.000 1.397 9 I CB -0.260 37.864 38.000 0.208 0.000 1.072 9 I HN 0.170 nan 8.210 nan 0.000 0.417 10 D N 0.382 120.866 120.400 0.140 0.000 2.194 10 D HA -0.108 4.532 4.640 -0.000 0.000 0.204 10 D C 2.047 178.404 176.300 0.095 0.000 0.964 10 D CA 0.983 55.069 54.000 0.143 0.000 0.846 10 D CB -0.018 40.906 40.800 0.206 0.000 0.962 10 D HN 0.312 nan 8.370 nan 0.000 0.490 11 E N 0.245 120.475 120.200 0.049 0.000 2.340 11 E HA 0.192 4.542 4.350 -0.000 0.000 0.194 11 E C 1.358 177.973 176.600 0.025 0.000 0.996 11 E CA 0.408 56.850 56.400 0.069 0.000 0.869 11 E CB 0.551 30.287 29.700 0.059 0.000 0.835 11 E HN 0.184 nan 8.360 nan 0.000 0.493 12 G N 1.632 110.415 108.800 -0.028 0.000 2.804 12 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.230 12 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.230 12 G C -0.830 174.030 174.900 -0.066 0.000 1.386 12 G CA -0.056 45.014 45.100 -0.050 0.000 0.875 12 G HN 0.206 nan 8.290 nan 0.000 0.557 13 L N 0.003 121.187 121.223 -0.064 0.000 2.404 13 L HA 0.826 5.166 4.340 -0.000 0.000 0.272 13 L C -0.019 176.832 176.870 -0.031 0.000 0.980 13 L CA -0.682 54.132 54.840 -0.043 0.000 0.836 13 L CB 1.571 43.600 42.059 -0.049 0.000 1.238 13 L HN 0.751 nan 8.230 nan 0.000 0.408 14 R N 5.493 126.007 120.500 0.022 0.000 2.561 14 R HA 0.476 4.816 4.340 -0.000 0.000 0.297 14 R C -0.007 176.356 176.300 0.105 0.000 0.969 14 R CA -0.686 55.431 56.100 0.028 0.000 0.879 14 R CB 1.984 32.254 30.300 -0.050 0.000 1.178 14 R HN 0.757 nan 8.270 nan 0.000 0.445 15 L N 1.553 122.819 121.223 0.072 0.000 2.592 15 L HA 0.181 4.521 4.340 -0.000 0.000 0.227 15 L C 0.205 177.131 176.870 0.094 0.000 1.127 15 L CA 0.788 55.673 54.840 0.075 0.000 0.884 15 L CB -0.035 42.050 42.059 0.044 0.000 1.065 15 L HN 0.337 nan 8.230 nan 0.000 0.457 16 K N 0.071 120.547 120.400 0.127 0.000 2.340 16 K HA 0.524 4.844 4.320 -0.000 0.000 0.244 16 K C -0.554 176.178 176.600 0.221 0.000 0.973 16 K CA -0.923 55.444 56.287 0.134 0.000 0.828 16 K CB 2.638 35.202 32.500 0.107 0.000 1.226 16 K HN -0.143 nan 8.250 nan 0.000 0.437 17 I N 2.728 123.403 120.570 0.175 0.000 2.648 17 I HA 0.036 4.206 4.170 -0.000 0.000 0.284 17 I C -0.392 175.908 176.117 0.304 0.000 1.153 17 I CA 0.195 61.610 61.300 0.191 0.000 1.426 17 I CB -0.065 37.994 38.000 0.097 0.000 1.381 17 I HN 0.559 nan 8.210 nan 0.000 0.571 18 Y N 3.939 124.352 120.300 0.188 0.000 2.644 18 Y HA 0.621 5.171 4.550 -0.000 0.000 0.338 18 Y C -1.191 174.791 175.900 0.138 0.000 1.119 18 Y CA -1.542 56.651 58.100 0.155 0.000 1.060 18 Y CB 0.927 39.441 38.460 0.091 0.000 1.294 18 Y HN 0.264 nan 8.280 nan 0.000 0.472 19 K N 2.148 122.622 120.400 0.124 0.000 2.130 19 K HA 0.221 4.541 4.320 -0.000 0.000 0.268 19 K C -0.925 175.709 176.600 0.057 0.000 0.983 19 K CA -0.789 55.436 56.287 -0.104 0.000 0.893 19 K CB 0.975 33.375 32.500 -0.166 0.000 1.066 19 K HN 0.832 nan 8.250 nan 0.000 0.450 20 D N 0.511 120.881 120.400 -0.049 0.000 2.478 20 D HA 0.032 4.672 4.640 -0.000 0.000 0.269 20 D C 0.668 176.968 176.300 0.000 0.000 1.232 20 D CA -0.408 53.635 54.000 0.072 0.000 1.059 20 D CB 0.113 40.939 40.800 0.044 0.000 1.104 20 D HN 0.351 nan 8.370 nan 0.000 0.566 21 T N -0.627 113.936 114.554 0.015 0.000 2.849 21 T HA -0.130 4.220 4.350 -0.000 0.000 0.270 21 T C 1.092 175.723 174.700 -0.116 0.000 1.066 21 T CA 1.233 63.316 62.100 -0.029 0.000 1.130 21 T CB -0.183 68.686 68.868 0.002 0.000 0.864 21 T HN 0.475 nan 8.240 nan 0.000 0.481 22 E N 0.100 120.165 120.200 -0.224 0.000 2.479 22 E HA 0.246 4.596 4.350 -0.000 0.000 0.193 22 E C 1.516 177.775 176.600 -0.569 0.000 1.049 22 E CA 0.180 56.309 56.400 -0.450 0.000 0.870 22 E CB 0.158 29.410 29.700 -0.747 0.000 0.944 22 E HN 0.549 nan 8.360 nan 0.000 0.492 23 G N 1.307 109.902 108.800 -0.343 0.000 2.159 23 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.256 23 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.256 23 G C -0.047 174.723 174.900 -0.217 0.000 0.977 23 G CA -0.042 44.900 45.100 -0.262 0.000 0.652 23 G HN 0.371 nan 8.290 nan 0.000 0.531 24 Y N -0.464 119.711 120.300 -0.210 0.000 2.304 24 Y HA 0.511 5.061 4.550 0.000 0.000 0.328 24 Y C 0.973 176.694 175.900 -0.299 0.000 1.123 24 Y CA -1.417 56.548 58.100 -0.225 0.000 1.218 24 Y CB 0.692 39.083 38.460 -0.115 0.000 1.207 24 Y HN 0.157 nan 8.280 nan 0.000 0.495 25 Y N 1.930 122.263 120.300 0.055 0.000 2.526 25 Y HA 0.117 4.667 4.550 0.000 0.000 0.330 25 Y C 0.499 176.307 175.900 -0.153 0.000 1.156 25 Y CA 0.414 58.473 58.100 -0.068 0.000 1.419 25 Y CB 0.581 39.018 38.460 -0.038 0.000 1.250 25 Y HN 0.525 nan 8.280 nan 0.000 0.540 26 T N 4.567 119.009 114.554 -0.187 0.000 2.864 26 T HA 0.692 5.042 4.350 -0.000 0.000 0.299 26 T C -1.209 173.284 174.700 -0.345 0.000 1.166 26 T CA -0.748 61.146 62.100 -0.344 0.000 1.007 26 T CB 2.100 70.600 68.868 -0.614 0.000 1.219 26 T HN 0.566 nan 8.240 nan 0.000 0.506 27 I N -0.710 119.839 120.570 -0.035 0.000 3.149 27 I HA 0.540 4.710 4.170 -0.000 0.000 0.310 27 I C 0.604 176.894 176.117 0.288 0.000 1.343 27 I CA 0.222 61.639 61.300 0.194 0.000 0.955 27 I CB 1.559 39.658 38.000 0.165 0.000 1.309 27 I HN 0.926 nan 8.210 nan 0.000 0.478 28 G N 3.793 112.753 108.800 0.266 0.000 2.583 28 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.292 28 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.292 28 G C -0.125 174.882 174.900 0.179 0.000 1.203 28 G CA 0.409 45.621 45.100 0.187 0.000 0.987 28 G HN 0.723 nan 8.290 nan 0.000 0.554 29 I N 2.618 123.260 120.570 0.120 0.000 2.318 29 I HA 0.465 4.635 4.170 -0.000 0.000 0.285 29 I C 1.421 177.695 176.117 0.263 0.000 1.127 29 I CA 0.737 62.045 61.300 0.013 0.000 1.243 29 I CB 0.181 37.902 38.000 -0.465 0.000 1.498 29 I HN 1.740 nan 8.210 nan 0.000 0.535 30 G N 3.106 112.106 108.800 0.333 0.000 2.179 30 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.257 30 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.257 30 G C 0.168 175.223 174.900 0.258 0.000 1.010 30 G CA 0.068 45.407 45.100 0.398 0.000 0.736 30 G HN 0.746 nan 8.290 nan 0.000 0.513 31 H N -0.359 118.800 119.070 0.148 0.000 2.864 31 H HA 0.530 5.086 4.556 -0.000 0.000 0.281 31 H C 0.590 175.916 175.328 -0.003 0.000 1.093 31 H CA -0.719 55.358 56.048 0.047 0.000 1.453 31 H CB 0.549 30.357 29.762 0.078 0.000 1.462 31 H HN 0.391 nan 8.280 nan 0.000 0.480 32 L N 5.728 126.647 121.223 -0.507 0.000 2.410 32 L HA 0.120 4.460 4.340 -0.000 0.000 0.273 32 L C -0.241 176.378 176.870 -0.419 0.000 1.152 32 L CA 0.378 55.013 54.840 -0.343 0.000 0.855 32 L CB 0.348 42.259 42.059 -0.248 0.000 1.129 32 L HN 0.874 nan 8.230 nan 0.000 0.463 33 L N 2.968 124.102 121.223 -0.149 0.000 2.286 33 L HA 0.285 4.625 4.340 -0.000 0.000 0.203 33 L C 0.729 177.570 176.870 -0.049 0.000 1.068 33 L CA 0.708 55.524 54.840 -0.040 0.000 0.811 33 L CB 0.051 42.142 42.059 0.053 0.000 0.989 33 L HN 0.808 nan 8.230 nan 0.000 0.467 34 T N -1.713 112.817 114.554 -0.040 0.000 2.893 34 T HA 0.204 4.554 4.350 -0.000 0.000 0.337 34 T C -0.522 174.084 174.700 -0.157 0.000 1.587 34 T CA -0.628 61.426 62.100 -0.077 0.000 1.066 34 T CB 1.514 70.378 68.868 -0.007 0.000 1.414 34 T HN 0.002 nan 8.240 nan 0.000 0.488 35 K N 1.158 121.358 120.400 -0.334 0.000 2.404 35 K HA 0.231 4.551 4.320 -0.000 0.000 0.194 35 K C 0.843 177.337 176.600 -0.177 0.000 1.023 35 K CA -0.100 55.791 56.287 -0.659 0.000 1.094 35 K CB 0.430 32.369 32.500 -0.935 0.000 0.841 35 K HN 0.440 nan 8.250 nan 0.000 0.523 36 S N 1.991 117.661 115.700 -0.050 0.000 2.549 36 S HA 0.098 4.568 4.470 -0.000 0.000 0.279 36 S C -1.407 173.284 174.600 0.151 0.000 1.321 36 S CA -1.526 56.698 58.200 0.040 0.000 1.054 36 S CB 0.734 63.950 63.200 0.026 0.000 0.899 36 S HN -0.016 nan 8.310 nan 0.000 0.497 37 P HA -0.068 nan 4.420 nan 0.000 0.218 37 P C 0.568 178.073 177.300 0.342 0.000 1.149 37 P CA 0.485 63.709 63.100 0.206 0.000 0.817 37 P CB -0.363 31.411 31.700 0.122 0.000 0.785 38 S N 0.109 115.918 115.700 0.182 0.000 2.737 38 S HA -0.048 4.422 4.470 -0.000 0.000 0.315 38 S C 1.246 175.798 174.600 -0.079 0.000 1.236 38 S CA -0.566 57.682 58.200 0.080 0.000 1.093 38 S CB -0.330 62.883 63.200 0.021 0.000 0.832 38 S HN -0.055 nan 8.310 nan 0.000 0.507 39 L N 6.233 127.331 121.223 -0.209 0.000 2.109 39 L HA 0.029 4.369 4.340 -0.000 0.000 0.207 39 L C 1.948 178.604 176.870 -0.358 0.000 1.086 39 L CA 1.741 56.217 54.840 -0.608 0.000 0.760 39 L CB -0.822 41.031 42.059 -0.345 0.000 0.910 39 L HN 0.683 nan 8.230 nan 0.000 0.437 40 N N 0.427 119.022 118.700 -0.176 0.000 2.142 40 N HA -0.123 4.617 4.740 -0.000 0.000 0.186 40 N C 1.856 177.304 175.510 -0.105 0.000 1.023 40 N CA 1.528 54.509 53.050 -0.114 0.000 0.852 40 N CB -0.372 38.078 38.487 -0.063 0.000 0.998 40 N HN 0.528 nan 8.380 nan 0.000 0.424 41 A N 1.196 123.961 122.820 -0.092 0.000 1.908 41 A HA -0.022 4.298 4.320 -0.000 0.000 0.218 41 A C 2.397 179.934 177.584 -0.078 0.000 1.181 41 A CA 1.953 53.954 52.037 -0.061 0.000 0.627 41 A CB -0.753 18.229 19.000 -0.030 0.000 0.818 41 A HN 0.327 nan 8.150 nan 0.000 0.445 42 A N -0.271 122.460 122.820 -0.150 0.000 1.902 42 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 42 A C 1.534 179.051 177.584 -0.112 0.000 1.181 42 A CA 1.328 53.277 52.037 -0.148 0.000 0.623 42 A CB -0.311 18.473 19.000 -0.361 0.000 0.818 42 A HN 0.552 nan 8.150 nan 0.000 0.443 46 L N 2.646 123.882 121.223 0.021 0.000 2.017 46 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 46 L C 1.563 178.438 176.870 0.008 0.000 1.073 46 L CA 2.326 57.181 54.840 0.026 0.000 0.745 46 L CB -0.394 41.678 42.059 0.022 0.000 0.894 46 L HN -0.044 nan 8.230 nan 0.000 0.432 47 D N -0.281 120.119 120.400 0.001 0.000 2.123 47 D HA -0.238 4.402 4.640 -0.000 0.000 0.196 47 D C 2.152 178.451 176.300 -0.001 0.000 0.992 47 D CA 1.526 55.525 54.000 -0.002 0.000 0.833 47 D CB -0.113 40.683 40.800 -0.006 0.000 0.954 47 D HN 0.409 nan 8.370 nan 0.000 0.455 48 K N 0.508 120.909 120.400 0.002 0.000 2.026 48 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 48 K C 2.011 178.614 176.600 0.004 0.000 1.048 48 K CA 1.422 57.711 56.287 0.004 0.000 0.929 48 K CB -0.110 32.395 32.500 0.007 0.000 0.713 48 K HN 0.046 nan 8.250 nan 0.000 0.439 49 A N 1.296 124.121 122.820 0.008 0.000 1.902 49 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 49 A C 1.989 179.555 177.584 -0.030 0.000 1.181 49 A CA 1.447 53.478 52.037 -0.010 0.000 0.623 49 A CB -0.373 18.613 19.000 -0.023 0.000 0.818 49 A HN 0.356 nan 8.150 nan 0.000 0.443 50 I N -1.641 118.915 120.570 -0.023 0.000 2.852 50 I HA 0.121 4.291 4.170 -0.000 0.000 0.264 50 I C 1.753 177.863 176.117 -0.011 0.000 1.179 50 I CA 1.285 62.573 61.300 -0.021 0.000 1.480 50 I CB -1.568 36.422 38.000 -0.015 0.000 1.111 50 I HN 0.527 nan 8.210 nan 0.000 0.441 51 G N 2.974 111.770 108.800 -0.007 0.000 2.149 51 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.235 51 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.235 51 G C 0.308 175.206 174.900 -0.003 0.000 1.018 51 G CA 0.510 45.607 45.100 -0.004 0.000 0.728 51 G HN 0.643 nan 8.290 nan 0.000 0.508 52 R N -2.360 118.138 120.500 -0.003 0.000 2.747 52 R HA 0.549 4.889 4.340 -0.000 0.000 0.272 52 R C -1.301 174.998 176.300 -0.002 0.000 1.032 52 R CA -1.084 55.015 56.100 -0.002 0.000 0.896 52 R CB 0.150 30.449 30.300 -0.001 0.000 1.253 52 R HN -0.026 nan 8.270 nan 0.000 0.461 53 N N 0.880 119.579 118.700 -0.002 0.000 2.401 53 N HA 0.091 4.831 4.740 -0.000 0.000 0.255 53 N C 0.268 175.778 175.510 -0.001 0.000 1.110 53 N CA 0.178 53.227 53.050 -0.003 0.000 0.949 53 N CB 1.661 40.147 38.487 -0.003 0.000 1.110 53 N HN 0.735 nan 8.380 nan 0.000 0.490 54 T N -0.889 113.665 114.554 -0.001 0.000 3.051 54 T HA 0.197 4.547 4.350 -0.000 0.000 0.255 54 T C 1.102 175.805 174.700 0.003 0.000 1.085 54 T CA 0.296 62.398 62.100 0.003 0.000 1.109 54 T CB -0.067 68.805 68.868 0.006 0.000 0.921 54 T HN 0.484 nan 8.240 nan 0.000 0.488 55 A N 0.768 123.587 122.820 -0.002 0.000 2.816 55 A HA 0.117 4.437 4.320 -0.000 0.000 0.270 55 A C 1.815 179.399 177.584 -0.001 0.000 1.413 55 A CA 1.297 53.333 52.037 -0.003 0.000 0.866 55 A CB -2.330 16.670 19.000 0.001 0.000 1.032 55 A HN 2.197 nan 8.150 nan 0.000 0.642 56 G N -3.976 104.823 108.800 -0.001 0.000 2.143 56 G HA2 0.094 4.054 3.960 -0.000 0.000 0.249 56 G HA3 0.094 4.054 3.960 -0.000 0.000 0.249 56 G C 0.221 175.138 174.900 0.027 0.000 0.981 56 G CA 0.553 45.657 45.100 0.006 0.000 0.665 56 G HN 1.865 nan 8.290 nan 0.000 0.528 57 V N 1.605 121.535 119.914 0.026 0.000 2.789 57 V HA 0.823 4.943 4.120 -0.000 0.000 0.311 57 V C 0.425 176.537 176.094 0.029 0.000 1.073 57 V CA -0.377 61.943 62.300 0.034 0.000 0.921 57 V CB 2.073 33.912 31.823 0.027 0.000 1.009 57 V HN 0.773 nan 8.190 nan 0.000 0.426 58 I N 0.690 121.282 120.570 0.036 0.000 3.239 58 I HA 0.880 5.050 4.170 -0.000 0.000 0.314 58 I C 0.047 176.180 176.117 0.027 0.000 1.126 58 I CA -0.644 60.674 61.300 0.029 0.000 0.973 58 I CB 2.586 40.605 38.000 0.032 0.000 1.252 58 I HN 0.663 nan 8.210 nan 0.000 0.463 59 T N -1.149 113.418 114.554 0.021 0.000 2.927 59 T HA 0.310 4.660 4.350 -0.000 0.000 0.281 59 T C 0.756 175.470 174.700 0.023 0.000 0.998 59 T CA -0.549 61.562 62.100 0.019 0.000 1.019 59 T CB 1.884 70.760 68.868 0.014 0.000 1.061 59 T HN 0.906 nan 8.240 nan 0.000 0.518 60 K N 0.251 120.663 120.400 0.019 0.000 2.063 60 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 60 K C 1.314 177.931 176.600 0.029 0.000 1.048 60 K CA 1.993 58.293 56.287 0.021 0.000 0.928 60 K CB -0.339 32.169 32.500 0.013 0.000 0.713 60 K HN 0.630 nan 8.250 nan 0.000 0.442 61 D N 0.633 121.047 120.400 0.023 0.000 2.117 61 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 61 D C 1.684 178.003 176.300 0.032 0.000 0.987 61 D CA 1.214 55.229 54.000 0.025 0.000 0.829 61 D CB -0.054 40.754 40.800 0.014 0.000 0.961 61 D HN 0.370 nan 8.370 nan 0.000 0.460 62 E N 0.401 120.617 120.200 0.025 0.000 2.077 62 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 62 E C 2.091 178.712 176.600 0.034 0.000 0.989 62 E CA 0.959 57.372 56.400 0.021 0.000 0.800 62 E CB -0.064 29.643 29.700 0.012 0.000 0.746 62 E HN 0.210 nan 8.360 nan 0.000 0.452 63 A N 1.359 124.208 122.820 0.048 0.000 1.902 63 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 63 A C 1.932 179.595 177.584 0.131 0.000 1.181 63 A CA 1.517 53.598 52.037 0.072 0.000 0.623 63 A CB -0.382 18.654 19.000 0.059 0.000 0.818 63 A HN 0.156 nan 8.150 nan 0.000 0.443 64 E N -0.683 119.596 120.200 0.132 0.000 2.150 64 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 64 E C 2.067 178.794 176.600 0.212 0.000 0.985 64 E CA 1.225 57.756 56.400 0.218 0.000 0.814 64 E CB -0.065 29.719 29.700 0.141 0.000 0.752 64 E HN 0.682 nan 8.360 nan 0.000 0.466 65 K N 0.939 121.410 120.400 0.117 0.000 2.057 65 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 65 K C 2.035 178.696 176.600 0.102 0.000 1.050 65 K CA 0.878 57.215 56.287 0.082 0.000 0.935 65 K CB -0.006 32.515 32.500 0.036 0.000 0.715 65 K HN 0.086 nan 8.250 nan 0.000 0.439 66 L N 0.303 121.576 121.223 0.084 0.000 2.083 66 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 66 L C 2.389 179.416 176.870 0.261 0.000 1.083 66 L CA 1.182 56.046 54.840 0.040 0.000 0.752 66 L CB -0.443 41.524 42.059 -0.154 0.000 0.899 66 L HN 0.268 nan 8.230 nan 0.000 0.433 67 F N 1.102 121.153 119.950 0.169 0.000 2.102 67 F HA -0.292 4.235 4.527 -0.000 0.000 0.298 67 F C 2.270 178.270 175.800 0.333 0.000 1.105 67 F CA 1.738 59.919 58.000 0.302 0.000 1.239 67 F CB -0.040 39.119 39.000 0.265 0.000 0.991 67 F HN 0.157 nan 8.300 nan 0.000 0.474 68 N N -0.263 118.575 118.700 0.230 0.000 2.120 68 N HA -0.244 4.496 4.740 -0.000 0.000 0.188 68 N C 1.678 177.261 175.510 0.121 0.000 1.024 68 N CA 1.530 54.660 53.050 0.134 0.000 0.852 68 N CB -0.156 38.382 38.487 0.085 0.000 1.003 68 N HN 0.458 nan 8.380 nan 0.000 0.424 69 Q N 0.381 120.256 119.800 0.124 0.000 2.084 69 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 69 Q C 1.096 177.161 176.000 0.108 0.000 0.978 69 Q CA 1.098 56.957 55.803 0.094 0.000 0.844 69 Q CB 0.066 28.848 28.738 0.074 0.000 0.898 69 Q HN 0.383 nan 8.270 nan 0.000 0.426 70 D N -0.094 120.414 120.400 0.180 0.000 2.144 70 D HA -0.107 4.533 4.640 -0.000 0.000 0.200 70 D C 1.993 178.407 176.300 0.190 0.000 0.978 70 D CA 0.852 54.936 54.000 0.141 0.000 0.833 70 D CB -0.076 40.813 40.800 0.148 0.000 0.961 70 D HN 0.048 nan 8.370 nan 0.000 0.470 71 V N 1.190 121.250 119.914 0.243 0.000 2.307 71 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 71 V C 2.187 178.292 176.094 0.018 0.000 1.045 71 V CA 1.947 64.301 62.300 0.090 0.000 1.024 71 V CB -0.555 31.073 31.823 -0.326 0.000 0.651 71 V HN 0.128 nan 8.190 nan 0.000 0.449 72 D N 0.701 121.114 120.400 0.022 0.000 2.116 72 D HA -0.218 4.421 4.640 -0.000 0.000 0.193 72 D C 2.066 178.366 176.300 0.001 0.000 0.998 72 D CA 1.878 55.885 54.000 0.012 0.000 0.836 72 D CB -0.202 40.616 40.800 0.030 0.000 0.951 72 D HN 0.371 nan 8.370 nan 0.000 0.449 73 A N 0.288 123.116 122.820 0.012 0.000 1.933 73 A HA 0.057 4.377 4.320 -0.000 0.000 0.218 73 A C 2.400 179.972 177.584 -0.021 0.000 1.175 73 A CA 2.251 54.282 52.037 -0.009 0.000 0.628 73 A CB -1.093 17.898 19.000 -0.014 0.000 0.814 73 A HN 0.379 nan 8.150 nan 0.000 0.444 74 A N -0.550 122.272 122.820 0.002 0.000 1.873 74 A HA 0.009 4.329 4.320 -0.000 0.000 0.215 74 A C 2.222 179.776 177.584 -0.050 0.000 1.186 74 A CA 1.737 53.779 52.037 0.007 0.000 0.616 74 A CB -0.974 18.096 19.000 0.117 0.000 0.823 74 A HN 0.391 nan 8.150 nan 0.000 0.442 75 V N 0.171 120.044 119.914 -0.068 0.000 2.332 75 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 75 V C 2.652 178.655 176.094 -0.151 0.000 1.055 75 V CA 2.317 64.530 62.300 -0.144 0.000 1.038 75 V CB -0.851 30.907 31.823 -0.108 0.000 0.651 75 V HN 0.521 nan 8.190 nan 0.000 0.450 76 R N 0.069 120.517 120.500 -0.088 0.000 2.092 76 R HA -0.076 4.264 4.340 -0.000 0.000 0.231 76 R C 2.481 178.735 176.300 -0.078 0.000 1.119 76 R CA 1.325 57.380 56.100 -0.075 0.000 0.970 76 R CB -0.779 29.495 30.300 -0.043 0.000 0.864 76 R HN 0.593 nan 8.270 nan 0.000 0.440 77 G N 1.094 109.852 108.800 -0.071 0.000 2.432 77 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.219 77 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.219 77 G C 1.426 176.279 174.900 -0.078 0.000 1.135 77 G CA 0.514 45.577 45.100 -0.061 0.000 0.767 77 G HN 0.162 nan 8.290 nan 0.000 0.550 78 I N 0.277 120.770 120.570 -0.128 0.000 2.233 78 I HA -0.059 4.111 4.170 -0.000 0.000 0.243 78 I C 2.607 178.629 176.117 -0.159 0.000 1.093 78 I CA 0.584 61.785 61.300 -0.165 0.000 1.380 78 I CB -0.127 37.676 38.000 -0.328 0.000 1.067 78 I HN 0.106 nan 8.210 nan 0.000 0.413 79 L N 0.696 121.809 121.223 -0.185 0.000 2.131 79 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 79 L C 2.664 179.498 176.870 -0.060 0.000 1.092 79 L CA 1.296 56.064 54.840 -0.120 0.000 0.759 79 L CB -0.693 41.300 42.059 -0.111 0.000 0.903 79 L HN 0.375 nan 8.230 nan 0.000 0.435 80 R N -0.340 120.128 120.500 -0.055 0.000 2.240 80 R HA 0.001 4.341 4.340 -0.000 0.000 0.203 80 R C 0.950 177.236 176.300 -0.022 0.000 1.011 80 R CA 0.223 56.304 56.100 -0.032 0.000 1.007 80 R CB -0.216 30.067 30.300 -0.029 0.000 0.911 80 R HN 0.185 nan 8.270 nan 0.000 0.468 81 N N 0.938 119.623 118.700 -0.025 0.000 2.422 81 N HA 0.105 4.845 4.740 -0.000 0.000 0.264 81 N C 0.384 175.893 175.510 -0.001 0.000 1.063 81 N CA 0.311 53.354 53.050 -0.012 0.000 0.959 81 N CB 1.784 40.264 38.487 -0.013 0.000 1.087 81 N HN 0.285 nan 8.380 nan 0.000 0.483 82 A N 4.408 127.230 122.820 0.003 0.000 2.024 82 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 82 A C 1.804 179.397 177.584 0.015 0.000 1.164 82 A CA 1.460 53.502 52.037 0.009 0.000 0.643 82 A CB -0.014 18.990 19.000 0.007 0.000 0.806 82 A HN 0.670 nan 8.150 nan 0.000 0.451 83 K N -0.512 119.897 120.400 0.015 0.000 2.305 83 K HA 0.229 4.549 4.320 -0.000 0.000 0.199 83 K C 1.506 178.123 176.600 0.030 0.000 1.047 83 K CA 0.657 56.956 56.287 0.021 0.000 0.976 83 K CB -0.131 32.382 32.500 0.022 0.000 0.765 83 K HN 0.512 nan 8.250 nan 0.000 0.474 84 L N -0.268 120.972 121.223 0.029 0.000 2.286 84 L HA 0.133 4.473 4.340 -0.000 0.000 0.203 84 L C 2.266 179.183 176.870 0.079 0.000 1.068 84 L CA 0.366 55.233 54.840 0.045 0.000 0.811 84 L CB -0.211 41.859 42.059 0.019 0.000 0.989 84 L HN 0.024 nan 8.230 nan 0.000 0.467 85 K N 0.999 121.430 120.400 0.052 0.000 2.032 85 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 85 K C -0.632 176.043 176.600 0.125 0.000 1.048 85 K CA 1.708 58.044 56.287 0.082 0.000 0.927 85 K CB -0.711 31.811 32.500 0.037 0.000 0.712 85 K HN 0.142 nan 8.250 nan 0.000 0.441 86 P HA -0.118 nan 4.420 nan 0.000 0.218 86 P C 1.280 178.628 177.300 0.081 0.000 1.149 86 P CA 0.885 64.027 63.100 0.070 0.000 0.817 86 P CB 0.104 31.829 31.700 0.041 0.000 0.785 87 V N -1.379 118.590 119.914 0.092 0.000 2.323 87 V HA -0.250 3.870 4.120 -0.000 0.000 0.244 87 V C 2.315 178.489 176.094 0.134 0.000 1.041 87 V CA 1.579 63.935 62.300 0.093 0.000 1.025 87 V CB -1.366 30.506 31.823 0.081 0.000 0.656 87 V HN 0.022 nan 8.190 nan 0.000 0.451 88 Y N 1.491 121.820 120.300 0.048 0.000 2.128 88 Y HA -0.296 4.254 4.550 -0.000 0.000 0.284 88 Y C 2.460 178.390 175.900 0.050 0.000 1.154 88 Y CA 2.196 60.329 58.100 0.054 0.000 1.149 88 Y CB -0.230 38.252 38.460 0.038 0.000 0.976 88 Y HN 0.315 nan 8.280 nan 0.000 0.505 89 D N -0.740 119.757 120.400 0.162 0.000 2.182 89 D HA -0.178 4.462 4.640 -0.000 0.000 0.201 89 D C 2.358 178.662 176.300 0.006 0.000 0.986 89 D CA 1.648 55.691 54.000 0.072 0.000 0.847 89 D CB -0.496 40.362 40.800 0.096 0.000 0.942 89 D HN 0.491 nan 8.370 nan 0.000 0.467 90 S N -0.477 115.237 115.700 0.024 0.000 2.489 90 S HA 0.002 4.472 4.470 -0.000 0.000 0.228 90 S C 1.056 175.678 174.600 0.038 0.000 0.995 90 S CA -0.107 58.111 58.200 0.029 0.000 0.934 90 S CB -0.200 63.025 63.200 0.040 0.000 0.771 90 S HN 0.101 nan 8.310 nan 0.000 0.522 91 L N 3.174 124.394 121.223 -0.004 0.000 2.418 91 L HA 0.335 4.675 4.340 -0.000 0.000 0.265 91 L C 0.668 177.487 176.870 -0.086 0.000 1.143 91 L CA -0.853 53.986 54.840 -0.003 0.000 0.809 91 L CB 0.460 42.501 42.059 -0.031 0.000 1.124 91 L HN 0.396 nan 8.230 nan 0.000 0.456 92 D N 1.423 121.779 120.400 -0.072 0.000 2.393 92 D HA 0.073 4.713 4.640 -0.000 0.000 0.246 92 D C 0.793 176.993 176.300 -0.167 0.000 1.275 92 D CA -0.133 53.803 54.000 -0.106 0.000 0.979 92 D CB 1.176 41.908 40.800 -0.114 0.000 1.101 92 D HN 0.560 nan 8.370 nan 0.000 0.505 93 A N 0.313 123.050 122.820 -0.138 0.000 1.933 93 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 93 A C 2.395 179.873 177.584 -0.177 0.000 1.175 93 A CA 1.470 53.435 52.037 -0.120 0.000 0.628 93 A CB -0.889 18.095 19.000 -0.027 0.000 0.814 93 A HN 0.423 nan 8.150 nan 0.000 0.444 94 V N 0.021 119.748 119.914 -0.312 0.000 2.307 94 V HA -0.240 3.880 4.120 -0.000 0.000 0.245 94 V C 2.566 178.304 176.094 -0.593 0.000 1.045 94 V CA 2.151 64.057 62.300 -0.656 0.000 1.024 94 V CB -0.821 30.464 31.823 -0.898 0.000 0.651 94 V HN 0.522 nan 8.190 nan 0.000 0.449 95 R N -0.331 119.907 120.500 -0.436 0.000 2.148 95 R HA -0.054 4.286 4.340 -0.000 0.000 0.227 95 R C 2.494 178.665 176.300 -0.215 0.000 1.103 95 R CA 0.894 56.785 56.100 -0.349 0.000 0.983 95 R CB -0.289 29.925 30.300 -0.144 0.000 0.874 95 R HN 0.488 nan 8.270 nan 0.000 0.451 96 R N 0.457 120.823 120.500 -0.222 0.000 2.075 96 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 96 R C 2.346 178.638 176.300 -0.014 0.000 1.126 96 R CA 1.365 57.338 56.100 -0.211 0.000 0.963 96 R CB -0.324 29.701 30.300 -0.460 0.000 0.858 96 R HN 0.182 nan 8.270 nan 0.000 0.435 97 A N 1.299 124.064 122.820 -0.092 0.000 1.908 97 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 97 A C 2.377 179.884 177.584 -0.129 0.000 1.181 97 A CA 1.774 53.788 52.037 -0.038 0.000 0.627 97 A CB -0.670 18.382 19.000 0.086 0.000 0.818 97 A HN 0.408 nan 8.150 nan 0.000 0.445 98 A N -0.709 121.895 122.820 -0.359 0.000 1.908 98 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 98 A C 2.134 179.571 177.584 -0.245 0.000 1.181 98 A CA 1.782 53.487 52.037 -0.554 0.000 0.627 98 A CB -0.589 17.519 19.000 -1.487 0.000 0.818 98 A HN 0.613 nan 8.150 nan 0.000 0.445 99 L N -0.077 121.156 121.223 0.016 0.000 2.056 99 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 99 L C 2.249 179.204 176.870 0.143 0.000 1.078 99 L CA 1.567 56.578 54.840 0.284 0.000 0.749 99 L CB -0.362 41.927 42.059 0.384 0.000 0.901 99 L HN 0.449 nan 8.230 nan 0.000 0.433 100 I N -0.469 120.176 120.570 0.125 0.000 2.226 100 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 100 I C 2.360 178.525 176.117 0.080 0.000 1.100 100 I CA 1.372 62.721 61.300 0.082 0.000 1.374 100 I CB -0.619 37.413 38.000 0.053 0.000 1.057 100 I HN 0.440 nan 8.210 nan 0.000 0.413 101 N N 1.557 120.279 118.700 0.037 0.000 2.036 101 N HA -0.225 4.515 4.740 -0.000 0.000 0.195 101 N C 1.959 177.544 175.510 0.125 0.000 1.037 101 N CA 1.909 54.992 53.050 0.055 0.000 0.855 101 N CB -0.177 38.328 38.487 0.031 0.000 1.033 101 N HN 0.267 nan 8.380 nan 0.000 0.423 102 M N -0.023 119.607 119.600 0.049 0.000 2.080 102 M HA -0.155 4.325 4.480 -0.000 0.000 0.260 102 M C 2.203 178.470 176.300 -0.056 0.000 1.068 102 M CA 1.252 56.492 55.300 -0.100 0.000 1.109 102 M CB -0.172 32.265 32.600 -0.272 0.000 1.342 102 M HN -0.019 nan 8.290 nan 0.000 0.405 103 V N -0.268 119.652 119.914 0.010 0.000 2.407 103 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 103 V C 2.076 178.224 176.094 0.091 0.000 1.055 103 V CA 1.765 64.079 62.300 0.023 0.000 1.049 103 V CB -0.804 31.029 31.823 0.017 0.000 0.662 103 V HN 0.390 nan 8.190 nan 0.000 0.455 104 F N 0.880 120.830 119.950 0.000 0.000 2.134 104 F HA -0.228 4.299 4.527 -0.000 0.000 0.299 104 F C 2.547 178.385 175.800 0.062 0.000 1.097 104 F CA 2.371 60.396 58.000 0.041 0.000 1.264 104 F CB -0.257 38.785 39.000 0.071 0.000 1.001 104 F HN 0.165 nan 8.300 nan 0.000 0.479 105 Q N 0.210 120.243 119.800 0.388 0.000 2.049 105 Q HA -0.162 4.178 4.340 -0.000 0.000 0.198 105 Q C 1.837 177.919 176.000 0.137 0.000 0.971 105 Q CA 2.042 58.024 55.803 0.299 0.000 0.833 105 Q CB -0.112 28.813 28.738 0.313 0.000 0.896 105 Q HN 0.626 nan 8.270 nan 0.000 0.434 106 M N -2.373 117.260 119.600 0.056 0.000 2.306 106 M HA 0.451 4.931 4.480 -0.000 0.000 0.292 106 M C 0.319 176.632 176.300 0.021 0.000 1.018 106 M CA 0.288 55.613 55.300 0.042 0.000 1.007 106 M CB 1.454 34.061 32.600 0.011 0.000 1.510 106 M HN 0.110 nan 8.290 nan 0.000 0.537 107 G N 2.234 111.031 108.800 -0.005 0.000 2.716 107 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.686 107 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.686 107 G C -0.006 174.888 174.900 -0.010 0.000 1.337 107 G CA 0.109 45.199 45.100 -0.017 0.000 0.829 107 G HN 0.661 nan 8.290 nan 0.000 0.599 108 E N -0.177 120.014 120.200 -0.016 0.000 2.049 108 E HA -0.205 4.145 4.350 -0.000 0.000 0.198 108 E C 2.394 178.998 176.600 0.006 0.000 1.007 108 E CA 2.398 58.791 56.400 -0.012 0.000 0.809 108 E CB -0.290 29.398 29.700 -0.020 0.000 0.749 108 E HN 0.623 nan 8.360 nan 0.000 0.450 109 T N -0.222 114.337 114.554 0.010 0.000 2.746 109 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 109 T C 1.651 176.380 174.700 0.048 0.000 1.039 109 T CA 1.283 63.396 62.100 0.022 0.000 1.142 109 T CB -0.629 68.248 68.868 0.014 0.000 0.866 109 T HN 0.467 nan 8.240 nan 0.000 0.444 110 G N 0.874 109.708 108.800 0.058 0.000 2.418 110 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.217 110 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.217 110 G C 1.686 176.700 174.900 0.190 0.000 1.158 110 G CA 0.913 46.078 45.100 0.109 0.000 0.771 110 G HN 0.447 nan 8.290 nan 0.000 0.545 111 V N 1.539 121.505 119.914 0.087 0.000 2.427 111 V HA -0.065 4.055 4.120 -0.000 0.000 0.248 111 V C 3.251 179.428 176.094 0.138 0.000 1.051 111 V CA 1.699 64.021 62.300 0.037 0.000 1.048 111 V CB -0.738 31.019 31.823 -0.111 0.000 0.666 111 V HN 0.452 nan 8.190 nan 0.000 0.456 112 A N 0.650 123.525 122.820 0.091 0.000 2.125 112 A HA -0.037 4.283 4.320 -0.000 0.000 0.219 112 A C 2.266 179.913 177.584 0.105 0.000 1.156 112 A CA 1.525 53.608 52.037 0.078 0.000 0.671 112 A CB -0.823 18.202 19.000 0.041 0.000 0.794 112 A HN 0.548 nan 8.150 nan 0.000 0.459 113 G N -1.576 107.312 108.800 0.147 0.000 2.572 113 G HA2 0.058 4.018 3.960 -0.000 0.000 0.216 113 G HA3 0.058 4.018 3.960 -0.000 0.000 0.216 113 G C 0.530 175.456 174.900 0.044 0.000 1.133 113 G CA -0.050 45.091 45.100 0.069 0.000 0.791 113 G HN 0.461 nan 8.290 nan 0.000 0.538 114 F N 2.459 122.389 119.950 -0.033 0.000 2.651 114 F HA 0.159 4.686 4.527 -0.000 0.000 0.369 114 F C 1.987 177.765 175.800 -0.036 0.000 1.187 114 F CA -0.348 57.632 58.000 -0.033 0.000 1.335 114 F CB -0.156 38.809 39.000 -0.059 0.000 1.707 114 F HN -0.057 nan 8.300 nan 0.000 0.637 115 T N -0.732 113.869 114.554 0.079 0.000 2.665 115 T HA -0.298 4.052 4.350 -0.000 0.000 0.268 115 T C 1.987 176.706 174.700 0.032 0.000 1.035 115 T CA 1.853 63.979 62.100 0.043 0.000 1.151 115 T CB -0.191 68.684 68.868 0.010 0.000 0.862 115 T HN 0.364 nan 8.240 nan 0.000 0.438 116 N N 0.405 119.119 118.700 0.024 0.000 2.270 116 N HA -0.013 4.727 4.740 -0.000 0.000 0.181 116 N C 1.950 177.470 175.510 0.015 0.000 1.016 116 N CA 0.941 53.998 53.050 0.010 0.000 0.870 116 N CB -0.212 38.275 38.487 0.000 0.000 0.979 116 N HN 0.219 nan 8.380 nan 0.000 0.431 117 S N 0.247 115.981 115.700 0.057 0.000 2.368 117 S HA -0.029 4.441 4.470 -0.000 0.000 0.225 117 S C 1.920 176.498 174.600 -0.037 0.000 1.030 117 S CA 0.722 58.940 58.200 0.031 0.000 0.999 117 S CB -0.296 62.972 63.200 0.113 0.000 0.844 117 S HN 0.307 nan 8.310 nan 0.000 0.459 118 L N 0.907 122.123 121.223 -0.011 0.000 2.046 118 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 118 L C 2.828 179.677 176.870 -0.035 0.000 1.077 118 L CA 1.242 56.061 54.840 -0.034 0.000 0.747 118 L CB -0.425 41.637 42.059 0.005 0.000 0.896 118 L HN 0.227 nan 8.230 nan 0.000 0.432 119 R N -0.428 120.056 120.500 -0.026 0.000 2.091 119 R HA -0.171 4.169 4.340 -0.000 0.000 0.238 119 R C 2.367 178.624 176.300 -0.072 0.000 1.136 119 R CA 1.443 57.520 56.100 -0.040 0.000 0.959 119 R CB -0.056 30.226 30.300 -0.031 0.000 0.856 119 R HN 0.251 nan 8.270 nan 0.000 0.437 120 M N 0.300 119.855 119.600 -0.075 0.000 2.175 120 M HA -0.138 4.342 4.480 -0.000 0.000 0.264 120 M C 2.266 178.464 176.300 -0.170 0.000 1.063 120 M CA 1.411 56.643 55.300 -0.113 0.000 1.119 120 M CB -0.748 31.808 32.600 -0.074 0.000 1.377 120 M HN 0.192 nan 8.290 nan 0.000 0.415 121 L N -0.651 120.508 121.223 -0.107 0.000 2.056 121 L HA -0.205 4.135 4.340 -0.000 0.000 0.207 121 L C 2.603 179.418 176.870 -0.093 0.000 1.078 121 L CA 1.134 55.952 54.840 -0.037 0.000 0.749 121 L CB -0.646 41.405 42.059 -0.014 0.000 0.901 121 L HN 0.391 nan 8.230 nan 0.000 0.433 122 Q N -0.103 119.652 119.800 -0.076 0.000 2.226 122 Q HA -0.224 4.116 4.340 -0.000 0.000 0.204 122 Q C 1.812 177.729 176.000 -0.138 0.000 0.975 122 Q CA 1.276 57.042 55.803 -0.063 0.000 0.866 122 Q CB 0.158 28.875 28.738 -0.035 0.000 0.915 122 Q HN 0.562 nan 8.270 nan 0.000 0.440 123 Q N -0.470 119.204 119.800 -0.210 0.000 2.360 123 Q HA 0.041 4.381 4.340 -0.000 0.000 0.202 123 Q C -0.387 175.350 176.000 -0.440 0.000 0.915 123 Q CA 0.044 55.699 55.803 -0.248 0.000 0.943 123 Q CB 0.541 29.163 28.738 -0.193 0.000 1.064 123 Q HN 0.176 nan 8.270 nan 0.000 0.511 124 K N 0.280 120.222 120.400 -0.764 0.000 3.160 124 K HA -0.194 4.126 4.320 -0.000 0.000 0.280 124 K C -0.577 175.111 176.600 -1.521 0.000 1.154 124 K CA 0.512 55.820 56.287 -1.630 0.000 0.822 124 K CB -1.036 30.942 32.500 -0.870 0.000 1.239 124 K HN 0.230 nan 8.250 nan 0.000 0.489 125 R N 0.465 120.459 120.500 -0.844 0.000 3.657 125 R HA 0.054 4.394 4.340 -0.000 0.000 0.220 125 R C 0.684 176.835 176.300 -0.249 0.000 1.548 125 R CA -0.166 55.664 56.100 -0.449 0.000 1.465 125 R CB -0.242 29.913 30.300 -0.242 0.000 1.330 125 R HN 0.298 nan 8.270 nan 0.000 0.707 126 W N 0.784 122.080 121.300 -0.007 0.000 2.335 126 W HA -0.209 4.451 4.660 -0.000 0.000 0.311 126 W C 1.391 177.914 176.519 0.007 0.000 1.213 126 W CA 0.282 57.630 57.345 0.004 0.000 1.274 126 W CB -0.066 29.405 29.460 0.019 0.000 1.148 126 W HN 0.343 nan 8.180 nan 0.000 0.498 127 D N 0.348 120.883 120.400 0.224 0.000 2.117 127 D HA -0.152 4.487 4.640 -0.000 0.000 0.197 127 D C 1.756 178.102 176.300 0.077 0.000 0.987 127 D CA 1.503 55.581 54.000 0.129 0.000 0.829 127 D CB -0.601 40.251 40.800 0.087 0.000 0.961 127 D HN 0.365 nan 8.370 nan 0.000 0.460 128 E N 0.676 120.902 120.200 0.043 0.000 2.150 128 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 128 E C 2.093 178.707 176.600 0.023 0.000 0.985 128 E CA 0.792 57.200 56.400 0.014 0.000 0.814 128 E CB 0.004 29.693 29.700 -0.018 0.000 0.752 128 E HN 0.183 nan 8.360 nan 0.000 0.466 129 A N 1.623 124.469 122.820 0.044 0.000 1.902 129 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 129 A C 2.414 180.033 177.584 0.059 0.000 1.181 129 A CA 1.583 53.644 52.037 0.038 0.000 0.623 129 A CB -0.655 18.381 19.000 0.060 0.000 0.818 129 A HN 0.289 nan 8.150 nan 0.000 0.443 130 A N -0.467 122.410 122.820 0.095 0.000 1.883 130 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 130 A C 2.244 179.842 177.584 0.022 0.000 1.186 130 A CA 1.982 54.072 52.037 0.088 0.000 0.624 130 A CB -1.056 18.001 19.000 0.095 0.000 0.822 130 A HN 0.424 nan 8.150 nan 0.000 0.444 131 V N 0.980 120.898 119.914 0.007 0.000 2.343 131 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 131 V C 2.304 178.383 176.094 -0.025 0.000 1.051 131 V CA 2.094 64.375 62.300 -0.032 0.000 1.036 131 V CB -0.919 30.894 31.823 -0.016 0.000 0.654 131 V HN 0.570 nan 8.190 nan 0.000 0.451 132 N N 0.039 118.749 118.700 0.016 0.000 2.188 132 N HA -0.066 4.674 4.740 -0.000 0.000 0.184 132 N C 1.829 177.409 175.510 0.117 0.000 1.018 132 N CA 1.186 54.262 53.050 0.043 0.000 0.858 132 N CB -0.210 38.303 38.487 0.044 0.000 0.989 132 N HN 0.396 nan 8.380 nan 0.000 0.426 133 L N 0.833 122.152 121.223 0.159 0.000 2.131 133 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 133 L C 2.254 179.331 176.870 0.346 0.000 1.092 133 L CA 0.826 55.877 54.840 0.351 0.000 0.759 133 L CB -0.314 41.942 42.059 0.329 0.000 0.903 133 L HN 0.107 nan 8.230 nan 0.000 0.435 134 A N -0.839 121.981 122.820 -0.001 0.000 2.168 134 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 134 A C 1.622 179.162 177.584 -0.073 0.000 1.152 134 A CA 0.532 52.351 52.037 -0.362 0.000 0.716 134 A CB -0.255 18.190 19.000 -0.925 0.000 0.794 134 A HN 0.195 nan 8.150 nan 0.000 0.465 135 K N 1.676 122.094 120.400 0.031 0.000 2.307 135 K HA 0.225 4.545 4.320 -0.000 0.000 0.240 135 K C -0.731 175.912 176.600 0.072 0.000 1.214 135 K CA 0.351 56.665 56.287 0.044 0.000 1.149 135 K CB -0.336 32.169 32.500 0.009 0.000 1.668 135 K HN 0.506 nan 8.250 nan 0.000 0.314 136 S N 0.061 115.864 115.700 0.171 0.000 2.565 136 S HA 0.334 4.804 4.470 -0.000 0.000 0.269 136 S C 0.414 175.165 174.600 0.251 0.000 1.153 136 S CA -1.097 57.212 58.200 0.182 0.000 0.835 136 S CB 1.487 64.923 63.200 0.393 0.000 1.122 136 S HN 0.471 nan 8.310 nan 0.000 0.462 137 R N -0.506 120.116 120.500 0.202 0.000 2.115 137 R HA -0.033 4.307 4.340 -0.000 0.000 0.230 137 R C 1.760 178.230 176.300 0.284 0.000 1.111 137 R CA 1.646 57.858 56.100 0.187 0.000 0.976 137 R CB -0.319 30.061 30.300 0.133 0.000 0.870 137 R HN 0.779 nan 8.270 nan 0.000 0.445 138 W N 0.846 122.264 121.300 0.197 0.000 2.317 138 W HA -0.305 4.355 4.660 0.000 0.000 0.318 138 W C 1.921 178.567 176.519 0.212 0.000 1.227 138 W CA 1.429 58.912 57.345 0.229 0.000 1.269 138 W CB -0.817 28.861 29.460 0.363 0.000 1.155 138 W HN 0.086 nan 8.180 nan 0.000 0.484 139 Y N 1.482 121.798 120.300 0.027 0.000 2.224 139 Y HA -0.219 4.331 4.550 -0.000 0.000 0.289 139 Y C 2.064 177.881 175.900 -0.139 0.000 1.146 139 Y CA 2.625 60.586 58.100 -0.232 0.000 1.182 139 Y CB -0.927 37.500 38.460 -0.055 0.000 0.983 139 Y HN 0.122 nan 8.280 nan 0.000 0.524 140 N N -0.691 117.979 118.700 -0.051 0.000 2.250 140 N HA -0.144 4.596 4.740 -0.000 0.000 0.181 140 N C 1.742 177.183 175.510 -0.114 0.000 1.017 140 N CA 1.034 54.021 53.050 -0.106 0.000 0.866 140 N CB -0.106 38.390 38.487 0.015 0.000 0.985 140 N HN 0.581 nan 8.380 nan 0.000 0.429 141 Q N 0.164 119.931 119.800 -0.055 0.000 2.339 141 Q HA 0.024 4.364 4.340 -0.000 0.000 0.205 141 Q C 0.040 175.999 176.000 -0.068 0.000 0.925 141 Q CA 0.964 56.742 55.803 -0.040 0.000 0.898 141 Q CB 0.232 28.980 28.738 0.018 0.000 1.013 141 Q HN 0.133 nan 8.270 nan 0.000 0.504 142 T N -1.575 112.905 114.554 -0.124 0.000 3.542 142 T HA 0.318 4.668 4.350 -0.000 0.000 0.276 142 T C -2.246 172.266 174.700 -0.313 0.000 1.412 142 T CA -1.605 60.409 62.100 -0.144 0.000 1.664 142 T CB 1.378 70.233 68.868 -0.022 0.000 0.863 142 T HN -0.053 nan 8.240 nan 0.000 0.661 143 P HA -0.147 nan 4.420 nan 0.000 0.216 143 P C 1.044 178.135 177.300 -0.348 0.000 1.150 143 P CA 1.169 63.970 63.100 -0.498 0.000 0.837 143 P CB 0.168 31.583 31.700 -0.476 0.000 0.786 144 N N -0.277 118.288 118.700 -0.224 0.000 2.106 144 N HA -0.119 4.621 4.740 -0.000 0.000 0.188 144 N C 2.247 177.673 175.510 -0.140 0.000 1.029 144 N CA 0.648 53.604 53.050 -0.157 0.000 0.848 144 N CB -0.389 38.030 38.487 -0.113 0.000 1.007 144 N HN 0.067 nan 8.380 nan 0.000 0.423 145 R N 1.082 121.515 120.500 -0.112 0.000 2.075 145 R HA -0.032 4.308 4.340 -0.000 0.000 0.232 145 R C 2.101 178.362 176.300 -0.064 0.000 1.126 145 R CA 1.279 57.363 56.100 -0.028 0.000 0.963 145 R CB -0.191 30.154 30.300 0.076 0.000 0.858 145 R HN 0.192 nan 8.270 nan 0.000 0.435 146 A N 1.489 124.104 122.820 -0.342 0.000 1.902 146 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 146 A C 2.106 179.554 177.584 -0.226 0.000 1.181 146 A CA 1.657 53.250 52.037 -0.740 0.000 0.623 146 A CB -0.500 17.718 19.000 -1.304 0.000 0.818 146 A HN 0.406 nan 8.150 nan 0.000 0.443 147 K N -0.400 119.933 120.400 -0.112 0.000 2.032 147 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 147 K C 2.285 178.886 176.600 0.002 0.000 1.048 147 K CA 1.569 57.868 56.287 0.019 0.000 0.927 147 K CB -0.203 32.290 32.500 -0.011 0.000 0.712 147 K HN 0.438 nan 8.250 nan 0.000 0.441 148 R N 0.084 120.546 120.500 -0.062 0.000 2.081 148 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 148 R C 2.317 178.659 176.300 0.071 0.000 1.131 148 R CA 1.460 57.482 56.100 -0.131 0.000 0.960 148 R CB -0.289 29.751 30.300 -0.433 0.000 0.856 148 R HN 0.089 nan 8.270 nan 0.000 0.436 149 V N 1.364 121.394 119.914 0.194 0.000 2.307 149 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 149 V C 2.295 178.548 176.094 0.265 0.000 1.045 149 V CA 1.657 64.120 62.300 0.271 0.000 1.024 149 V CB -0.367 31.748 31.823 0.487 0.000 0.651 149 V HN 0.262 nan 8.190 nan 0.000 0.449 150 I N 1.125 121.901 120.570 0.344 0.000 2.163 150 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 150 I C 2.722 178.972 176.117 0.222 0.000 1.085 150 I CA 2.214 63.727 61.300 0.356 0.000 1.347 150 I CB -0.745 37.393 38.000 0.231 0.000 1.044 150 I HN 0.532 nan 8.210 nan 0.000 0.408 151 T N -2.976 111.649 114.554 0.119 0.000 2.915 151 T HA -0.113 4.237 4.350 -0.000 0.000 0.269 151 T C 1.716 176.424 174.700 0.014 0.000 1.071 151 T CA 1.604 63.739 62.100 0.059 0.000 1.132 151 T CB -0.673 68.209 68.868 0.023 0.000 0.878 151 T HN 0.231 nan 8.240 nan 0.000 0.479 152 T N 1.092 115.644 114.554 -0.004 0.000 2.857 152 T HA 0.146 4.496 4.350 -0.000 0.000 0.266 152 T C 1.364 175.929 174.700 -0.226 0.000 1.048 152 T CA 0.872 62.882 62.100 -0.150 0.000 1.139 152 T CB -0.533 68.225 68.868 -0.183 0.000 0.874 152 T HN 0.447 nan 8.240 nan 0.000 0.455 153 F N 1.064 120.952 119.950 -0.103 0.000 2.186 153 F HA 0.002 4.529 4.527 -0.000 0.000 0.299 153 F C 2.771 178.427 175.800 -0.239 0.000 1.090 153 F CA 0.801 58.710 58.000 -0.153 0.000 1.307 153 F CB -0.037 38.968 39.000 0.010 0.000 1.019 153 F HN -0.041 nan 8.300 nan 0.000 0.489 154 R N 0.183 120.736 120.500 0.088 0.000 2.066 154 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 154 R C 2.314 178.510 176.300 -0.173 0.000 1.131 154 R CA 2.025 58.142 56.100 0.029 0.000 0.955 154 R CB -0.489 29.864 30.300 0.089 0.000 0.851 154 R HN 0.342 nan 8.270 nan 0.000 0.432 155 T N -3.820 110.632 114.554 -0.171 0.000 3.009 155 T HA 0.131 4.481 4.350 -0.000 0.000 0.258 155 T C 1.400 175.906 174.700 -0.323 0.000 1.063 155 T CA 0.809 62.787 62.100 -0.204 0.000 1.139 155 T CB 0.248 69.044 68.868 -0.120 0.000 0.890 155 T HN 0.439 nan 8.240 nan 0.000 0.471 156 G N 1.592 110.149 108.800 -0.405 0.000 2.148 156 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.254 156 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.254 156 G C 0.253 174.911 174.900 -0.403 0.000 0.981 156 G CA 0.719 45.542 45.100 -0.461 0.000 0.670 156 G HN 1.229 nan 8.290 nan 0.000 0.528 157 T N -4.353 110.001 114.554 -0.334 0.000 2.940 157 T HA 0.582 4.932 4.350 -0.000 0.000 0.288 157 T C 0.494 175.031 174.700 -0.271 0.000 1.045 157 T CA -0.474 61.470 62.100 -0.259 0.000 1.018 157 T CB 1.497 70.309 68.868 -0.093 0.000 1.151 157 T HN 0.268 nan 8.240 nan 0.000 0.529 158 W N 0.116 121.412 121.300 -0.007 0.000 3.388 158 W HA 0.223 4.883 4.660 -0.000 0.000 0.324 158 W C 0.946 177.520 176.519 0.091 0.000 1.250 158 W CA -0.553 56.821 57.345 0.048 0.000 1.809 158 W CB 0.046 29.515 29.460 0.015 0.000 1.083 158 W HN 0.749 nan 8.180 nan 0.000 0.685 159 D N 0.907 121.431 120.400 0.207 0.000 2.149 159 D HA -0.241 4.399 4.640 -0.000 0.000 0.194 159 D C 2.237 178.601 176.300 0.107 0.000 1.001 159 D CA 1.883 55.962 54.000 0.131 0.000 0.849 159 D CB -0.619 40.215 40.800 0.057 0.000 0.939 159 D HN 0.162 nan 8.370 nan 0.000 0.449 160 A N -0.727 122.147 122.820 0.090 0.000 2.172 160 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 160 A C 1.076 178.538 177.584 -0.204 0.000 1.154 160 A CA 0.811 52.801 52.037 -0.077 0.000 0.701 160 A CB -0.546 18.355 19.000 -0.164 0.000 0.789 160 A HN 0.324 nan 8.150 nan 0.000 0.465 161 Y N -0.807 119.563 120.300 0.117 0.000 2.584 161 Y HA 0.265 4.815 4.550 0.000 0.000 0.254 161 Y C 0.154 176.084 175.900 0.049 0.000 1.177 161 Y CA -0.092 58.063 58.100 0.092 0.000 1.216 161 Y CB 0.551 39.093 38.460 0.138 0.000 1.172 161 Y HN 0.072 nan 8.280 nan 0.000 0.529 162 K N 1.231 121.723 120.400 0.154 0.000 2.562 162 K HA 0.206 4.526 4.320 -0.000 0.000 0.206 162 K C 0.021 176.649 176.600 0.047 0.000 1.033 162 K CA -0.232 56.110 56.287 0.093 0.000 1.029 162 K CB 0.430 32.990 32.500 0.101 0.000 1.393 162 K HN 0.242 nan 8.250 nan 0.000 0.539 163 N N 1.328 120.045 118.700 0.028 0.000 2.037 163 N HA -0.189 4.551 4.740 -0.000 0.000 0.196 163 N C 0.805 176.321 175.510 0.011 0.000 1.034 163 N CA 1.280 54.335 53.050 0.009 0.000 0.861 163 N CB -0.098 38.390 38.487 0.002 0.000 1.039 163 N HN 0.276 nan 8.380 nan 0.000 0.427 164 L N 0.000 121.231 121.223 0.013 0.000 2.949 164 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 164 L CA 0.000 54.846 54.840 0.010 0.000 0.813 164 L CB 0.000 42.062 42.059 0.005 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502