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 3i24_1_B DATA FIRST_RESID 3 DATA SEQUENCE FQLHPRLQQD CIVLGNLPLC KVLLIKEDIG PWLILVPRIE ELKEIHHMTD DATA SEQUENCE EQQIQFIKES SAVAQLLEDN FSPDKINIGA LGNLVPQLHI HHIARFTTDV DATA SEQUENCE AWPGPVWGNT TGVIRAQSSQ TQLVDLLRDK LSNISGFKR 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 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.798 175.800 -0.003 0.000 0.967 3 F CA 0.000 58.000 58.000 0.001 0.000 1.383 3 F CB 0.000 39.003 39.000 0.005 0.000 1.145 4 Q N 4.311 123.457 119.800 -1.090 0.000 2.268 4 Q HA 0.691 5.029 4.340 -0.003 0.000 0.266 4 Q C -2.054 173.334 176.000 -1.021 0.000 1.006 4 Q CA -0.829 54.507 55.803 -0.779 0.000 0.824 4 Q CB 2.091 30.604 28.738 -0.375 0.000 1.306 4 Q HN 1.096 nan 8.270 nan 0.000 0.424 5 L N 2.820 123.663 121.223 -0.634 0.000 2.499 5 L HA 0.202 4.540 4.340 -0.003 0.000 0.273 5 L C 0.647 177.403 176.870 -0.190 0.000 1.195 5 L CA 0.214 54.882 54.840 -0.288 0.000 0.882 5 L CB 0.508 42.555 42.059 -0.021 0.000 1.133 5 L HN 0.894 nan 8.230 nan 0.000 0.483 6 H N 6.819 125.782 119.070 -0.178 0.000 2.928 6 H HA 0.049 4.603 4.556 -0.003 0.000 0.338 6 H C -1.843 173.422 175.328 -0.106 0.000 1.047 6 H CA -1.054 54.914 56.048 -0.134 0.000 1.435 6 H CB 1.122 30.819 29.762 -0.108 0.000 1.428 6 H HN 0.538 nan 8.280 nan 0.000 0.590 7 P HA -0.142 nan 4.420 nan 0.000 0.216 7 P C 1.324 178.667 177.300 0.071 0.000 1.150 7 P CA 1.720 64.763 63.100 -0.095 0.000 0.843 7 P CB 0.201 31.788 31.700 -0.189 0.000 0.787 8 R N -0.956 119.729 120.500 0.308 0.000 2.092 8 R HA -0.006 4.333 4.340 -0.003 0.000 0.231 8 R C 2.321 178.640 176.300 0.031 0.000 1.119 8 R CA 1.034 57.221 56.100 0.145 0.000 0.970 8 R CB -0.904 29.456 30.300 0.100 0.000 0.864 8 R HN 0.240 nan 8.270 nan 0.000 0.440 9 L N 0.269 121.502 121.223 0.017 0.000 2.093 9 L HA -0.161 4.178 4.340 -0.003 0.000 0.208 9 L C 2.600 179.454 176.870 -0.026 0.000 1.085 9 L CA 1.011 55.812 54.840 -0.064 0.000 0.755 9 L CB -0.295 41.703 42.059 -0.102 0.000 0.904 9 L HN 0.157 nan 8.230 nan 0.000 0.435 10 Q N 0.419 120.218 119.800 -0.001 0.000 2.079 10 Q HA -0.267 4.071 4.340 -0.003 0.000 0.200 10 Q C 2.180 178.171 176.000 -0.014 0.000 0.974 10 Q CA 1.784 57.583 55.803 -0.008 0.000 0.840 10 Q CB -0.126 28.602 28.738 -0.017 0.000 0.898 10 Q HN 0.440 nan 8.270 nan 0.000 0.430 11 Q N -0.641 119.152 119.800 -0.013 0.000 2.167 11 Q HA -0.147 4.191 4.340 -0.003 0.000 0.202 11 Q C 0.623 176.605 176.000 -0.030 0.000 0.970 11 Q CA 1.593 57.386 55.803 -0.016 0.000 0.855 11 Q CB 0.100 28.833 28.738 -0.008 0.000 0.911 11 Q HN 0.401 nan 8.270 nan 0.000 0.438 12 D N -0.737 119.636 120.400 -0.045 0.000 2.348 12 D HA 0.076 4.714 4.640 -0.003 0.000 0.211 12 D C 0.105 176.345 176.300 -0.101 0.000 0.998 12 D CA 0.223 54.175 54.000 -0.081 0.000 0.873 12 D CB 0.305 41.039 40.800 -0.110 0.000 0.925 12 D HN 0.187 nan 8.370 nan 0.000 0.524 13 C N -0.042 119.216 119.300 -0.069 0.000 3.108 13 C HA 0.591 5.049 4.460 -0.003 0.000 0.321 13 C C 0.020 174.998 174.990 -0.020 0.000 1.357 13 C CA -1.009 57.974 59.018 -0.058 0.000 1.562 13 C CB 1.839 29.549 27.740 -0.051 0.000 2.003 13 C HN 0.005 nan 8.230 nan 0.000 0.460 14 I N 1.393 121.960 120.570 -0.004 0.000 2.404 14 I HA 0.334 4.502 4.170 -0.003 0.000 0.293 14 I C -0.593 175.549 176.117 0.041 0.000 0.992 14 I CA -0.415 60.896 61.300 0.018 0.000 1.149 14 I CB 1.575 39.589 38.000 0.024 0.000 1.315 14 I HN 0.320 nan 8.210 nan 0.000 0.446 15 V N 7.372 127.316 119.914 0.049 0.000 2.405 15 V HA 0.094 4.212 4.120 -0.003 0.000 0.264 15 V C 1.143 177.294 176.094 0.096 0.000 1.048 15 V CA -0.011 62.332 62.300 0.071 0.000 0.966 15 V CB 0.862 32.722 31.823 0.062 0.000 1.015 15 V HN 0.682 nan 8.190 nan 0.000 0.477 16 L N 4.220 125.524 121.223 0.137 0.000 2.072 16 L HA 0.324 4.662 4.340 -0.003 0.000 0.205 16 L C 1.237 178.284 176.870 0.296 0.000 1.079 16 L CA 1.348 56.310 54.840 0.203 0.000 0.752 16 L CB -0.254 41.929 42.059 0.206 0.000 0.906 16 L HN 0.853 nan 8.230 nan 0.000 0.436 17 G N -1.206 107.744 108.800 0.251 0.000 2.333 17 G HA2 0.085 4.043 3.960 -0.003 0.000 0.288 17 G HA3 0.085 4.043 3.960 -0.003 0.000 0.288 17 G C -1.795 173.095 174.900 -0.017 0.000 1.286 17 G CA -0.780 44.325 45.100 0.008 0.000 0.865 17 G HN 0.077 nan 8.290 nan 0.000 0.506 18 N N -0.362 118.157 118.700 -0.302 0.000 2.321 18 N HA 0.639 5.377 4.740 -0.003 0.000 0.299 18 N C -0.322 175.131 175.510 -0.096 0.000 1.048 18 N CA -0.646 52.325 53.050 -0.132 0.000 0.836 18 N CB 2.337 40.743 38.487 -0.134 0.000 1.269 18 N HN 0.355 nan 8.380 nan 0.000 0.486 19 L N 2.503 123.773 121.223 0.079 0.000 2.416 19 L HA 0.399 4.737 4.340 -0.003 0.000 0.263 19 L C -1.331 175.559 176.870 0.032 0.000 1.065 19 L CA -1.948 52.968 54.840 0.127 0.000 0.798 19 L CB 1.129 43.278 42.059 0.150 0.000 1.267 19 L HN 0.347 nan 8.230 nan 0.000 0.467 20 P HA -0.209 nan 4.420 nan 0.000 0.216 20 P C 1.019 178.314 177.300 -0.008 0.000 1.154 20 P CA 1.290 64.394 63.100 0.007 0.000 0.865 20 P CB 0.282 31.993 31.700 0.018 0.000 0.789 21 L N -2.678 118.548 121.223 0.006 0.000 2.433 21 L HA 0.228 4.566 4.340 -0.003 0.000 0.200 21 L C 0.258 177.102 176.870 -0.044 0.000 1.059 21 L CA 1.019 55.851 54.840 -0.013 0.000 0.835 21 L CB -0.175 41.904 42.059 0.033 0.000 1.076 21 L HN -0.175 nan 8.230 nan 0.000 0.481 22 C N 1.291 120.598 119.300 0.012 0.000 2.358 22 C HA 0.432 4.890 4.460 -0.003 0.000 0.342 22 C C 0.294 175.294 174.990 0.016 0.000 1.234 22 C CA -1.097 57.927 59.018 0.011 0.000 1.969 22 C CB 0.632 28.433 27.740 0.101 0.000 2.346 22 C HN 0.307 nan 8.230 nan 0.000 0.525 23 K N 1.693 122.090 120.400 -0.005 0.000 2.218 23 K HA 0.548 4.866 4.320 -0.003 0.000 0.276 23 K C -1.046 175.615 176.600 0.102 0.000 1.022 23 K CA -0.228 56.089 56.287 0.049 0.000 0.946 23 K CB 0.647 33.191 32.500 0.073 0.000 1.000 23 K HN 0.573 nan 8.250 nan 0.000 0.468 24 V N 6.152 126.152 119.914 0.144 0.000 2.384 24 V HA 0.377 4.496 4.120 -0.003 0.000 0.287 24 V C -0.242 175.936 176.094 0.139 0.000 1.020 24 V CA -0.824 61.566 62.300 0.149 0.000 0.850 24 V CB 1.003 32.938 31.823 0.188 0.000 0.987 24 V HN 0.660 nan 8.190 nan 0.000 0.436 25 L N 4.949 126.243 121.223 0.119 0.000 2.319 25 L HA 0.700 5.038 4.340 -0.003 0.000 0.267 25 L C -0.859 176.062 176.870 0.085 0.000 1.011 25 L CA -0.933 53.962 54.840 0.092 0.000 0.818 25 L CB 2.056 44.155 42.059 0.068 0.000 1.316 25 L HN 0.461 nan 8.230 nan 0.000 0.432 26 L N 2.443 123.696 121.223 0.050 0.000 2.325 26 L HA 0.500 4.838 4.340 -0.003 0.000 0.281 26 L C -0.441 176.403 176.870 -0.044 0.000 1.004 26 L CA -0.220 54.640 54.840 0.033 0.000 0.823 26 L CB 1.148 43.233 42.059 0.042 0.000 1.236 26 L HN 0.322 nan 8.230 nan 0.000 0.415 27 I N 4.963 125.456 120.570 -0.129 0.000 2.618 27 I HA 0.036 4.204 4.170 -0.003 0.000 0.284 27 I C 1.327 177.354 176.117 -0.151 0.000 1.146 27 I CA 0.329 61.450 61.300 -0.298 0.000 1.425 27 I CB 1.070 38.594 38.000 -0.793 0.000 1.383 27 I HN 0.789 nan 8.210 nan 0.000 0.562 28 K N 4.049 124.370 120.400 -0.131 0.000 2.288 28 K HA -0.047 4.271 4.320 -0.003 0.000 0.201 28 K C 0.357 176.930 176.600 -0.044 0.000 1.048 28 K CA 0.396 56.644 56.287 -0.065 0.000 0.956 28 K CB 0.101 32.569 32.500 -0.052 0.000 0.746 28 K HN 0.580 nan 8.250 nan 0.000 0.461 29 E N 1.694 121.857 120.200 -0.062 0.000 2.442 29 E HA -0.098 4.250 4.350 -0.003 0.000 0.262 29 E C -0.302 176.323 176.600 0.041 0.000 1.004 29 E CA 0.001 56.403 56.400 0.002 0.000 0.928 29 E CB 0.420 30.141 29.700 0.035 0.000 0.937 29 E HN 0.004 nan 8.360 nan 0.000 0.446 30 D N 3.671 124.095 120.400 0.041 0.000 2.600 30 D HA 0.194 4.832 4.640 -0.003 0.000 0.226 30 D C -0.990 175.341 176.300 0.052 0.000 1.119 30 D CA 0.272 54.291 54.000 0.033 0.000 1.051 30 D CB -0.561 40.249 40.800 0.015 0.000 1.106 30 D HN 0.316 nan 8.370 nan 0.000 0.491 31 I N 0.484 121.109 120.570 0.091 0.000 2.828 31 I HA 0.557 4.725 4.170 -0.003 0.000 0.295 31 I C 0.347 176.550 176.117 0.144 0.000 1.459 31 I CA 0.077 61.443 61.300 0.111 0.000 1.015 31 I CB 1.312 39.399 38.000 0.146 0.000 1.345 31 I HN 0.415 nan 8.210 nan 0.000 0.449 32 G N 5.948 114.822 108.800 0.122 0.000 2.785 32 G HA2 -0.114 3.844 3.960 -0.003 0.000 0.218 32 G HA3 -0.114 3.844 3.960 -0.003 0.000 0.218 32 G C -2.824 172.099 174.900 0.038 0.000 1.251 32 G CA -0.492 44.676 45.100 0.114 0.000 1.129 32 G HN 0.494 nan 8.290 nan 0.000 0.573 33 P HA 0.266 nan 4.420 nan 0.000 0.264 33 P C -0.813 176.554 177.300 0.112 0.000 1.179 33 P CA 0.509 63.523 63.100 -0.144 0.000 0.763 33 P CB 0.343 31.776 31.700 -0.444 0.000 0.806 34 W N 6.249 127.540 121.300 -0.014 0.000 2.336 34 W HA 0.426 5.085 4.660 -0.002 0.000 0.315 34 W C -1.922 174.671 176.519 0.123 0.000 1.016 34 W CA -0.791 56.596 57.345 0.070 0.000 1.318 34 W CB 0.037 29.535 29.460 0.063 0.000 1.247 34 W HN 0.234 nan 8.180 nan 0.000 0.414 35 L N 6.858 128.410 121.223 0.549 0.000 2.334 35 L HA 0.637 4.975 4.340 -0.003 0.000 0.270 35 L C -0.093 177.072 176.870 0.492 0.000 1.018 35 L CA -1.308 53.758 54.840 0.376 0.000 0.811 35 L CB 1.924 44.128 42.059 0.242 0.000 1.271 35 L HN 0.146 nan 8.230 nan 0.000 0.443 36 I N 1.986 122.747 120.570 0.317 0.000 2.569 36 I HA 0.295 4.463 4.170 -0.003 0.000 0.290 36 I C -1.266 174.978 176.117 0.212 0.000 1.088 36 I CA -0.565 60.926 61.300 0.318 0.000 1.047 36 I CB 2.472 40.619 38.000 0.245 0.000 1.237 36 I HN 0.247 nan 8.210 nan 0.000 0.421 37 L N 6.984 128.347 121.223 0.234 0.000 2.282 37 L HA 0.514 4.853 4.340 -0.003 0.000 0.288 37 L C -0.359 176.617 176.870 0.177 0.000 1.033 37 L CA -0.492 54.455 54.840 0.178 0.000 0.807 37 L CB 1.716 43.893 42.059 0.196 0.000 1.209 37 L HN 0.241 nan 8.230 nan 0.000 0.423 38 V N 5.076 125.065 119.914 0.125 0.000 2.325 38 V HA 0.362 4.481 4.120 -0.003 0.000 0.280 38 V C -2.268 173.806 176.094 -0.033 0.000 1.016 38 V CA -1.778 60.582 62.300 0.100 0.000 0.818 38 V CB 1.415 33.346 31.823 0.179 0.000 1.019 38 V HN 0.582 nan 8.190 nan 0.000 0.434 39 P HA 0.126 nan 4.420 nan 0.000 0.263 39 P C -0.005 177.069 177.300 -0.376 0.000 1.195 39 P CA 0.103 63.119 63.100 -0.140 0.000 0.762 39 P CB 0.295 31.932 31.700 -0.104 0.000 0.799 40 R N 4.293 124.452 120.500 -0.568 0.000 4.164 40 R HA 0.275 4.614 4.340 -0.003 0.000 0.195 40 R C -0.062 175.935 176.300 -0.505 0.000 1.712 40 R CA 0.038 55.444 56.100 -1.157 0.000 1.457 40 R CB -0.629 29.129 30.300 -0.904 0.000 1.387 40 R HN 0.509 nan 8.270 nan 0.000 0.785 41 I N 0.228 120.664 120.570 -0.224 0.000 2.499 41 I HA 0.154 4.322 4.170 -0.003 0.000 0.288 41 I C 0.234 176.477 176.117 0.209 0.000 1.048 41 I CA -0.893 60.420 61.300 0.022 0.000 1.062 41 I CB 2.386 40.383 38.000 -0.006 0.000 1.238 41 I HN 0.283 nan 8.210 nan 0.000 0.426 42 E N 5.869 126.197 120.200 0.213 0.000 2.392 42 E HA 0.023 4.371 4.350 -0.003 0.000 0.264 42 E C -0.324 176.346 176.600 0.118 0.000 1.024 42 E CA 0.078 56.592 56.400 0.191 0.000 0.903 42 E CB 0.468 30.239 29.700 0.120 0.000 0.963 42 E HN 0.578 nan 8.360 nan 0.000 0.432 43 E N 0.914 121.175 120.200 0.101 0.000 2.228 43 E HA -0.253 4.095 4.350 -0.003 0.000 0.213 43 E C -0.870 175.774 176.600 0.073 0.000 1.282 43 E CA -0.055 56.388 56.400 0.072 0.000 0.707 43 E CB -0.996 28.731 29.700 0.045 0.000 1.150 43 E HN 0.208 nan 8.360 nan 0.000 0.362 44 L N 0.577 121.851 121.223 0.086 0.000 2.296 44 L HA 0.271 4.609 4.340 -0.003 0.000 0.286 44 L C 0.921 177.810 176.870 0.032 0.000 1.023 44 L CA 0.268 55.144 54.840 0.059 0.000 0.812 44 L CB 1.390 43.472 42.059 0.039 0.000 1.223 44 L HN 0.126 nan 8.230 nan 0.000 0.421 45 K N 2.155 122.567 120.400 0.021 0.000 2.240 45 K HA 0.258 4.576 4.320 -0.003 0.000 0.202 45 K C -0.209 176.251 176.600 -0.233 0.000 1.053 45 K CA 0.262 56.514 56.287 -0.058 0.000 0.973 45 K CB 0.534 33.037 32.500 0.005 0.000 0.924 45 K HN 0.581 nan 8.250 nan 0.000 0.477 46 E N 0.602 120.499 120.200 -0.505 0.000 2.277 46 E HA 0.151 4.499 4.350 -0.003 0.000 0.266 46 E C 0.950 177.253 176.600 -0.495 0.000 0.901 46 E CA -0.360 55.654 56.400 -0.644 0.000 0.782 46 E CB 1.854 30.851 29.700 -1.172 0.000 1.228 46 E HN 0.101 nan 8.360 nan 0.000 0.424 47 I N 0.785 121.163 120.570 -0.319 0.000 2.208 47 I HA -0.329 3.839 4.170 -0.003 0.000 0.245 47 I C 2.073 178.119 176.117 -0.118 0.000 1.097 47 I CA 1.652 62.811 61.300 -0.235 0.000 1.363 47 I CB -0.439 37.457 38.000 -0.174 0.000 1.051 47 I HN 0.602 nan 8.210 nan 0.000 0.413 48 H N -1.617 117.395 119.070 -0.098 0.000 2.563 48 H HA -0.065 4.489 4.556 -0.002 0.000 0.272 48 H C 1.710 177.126 175.328 0.147 0.000 1.005 48 H CA 0.866 56.923 56.048 0.014 0.000 1.171 48 H CB -0.474 29.300 29.762 0.020 0.000 1.351 48 H HN 0.355 nan 8.280 nan 0.000 0.602 49 H N -0.046 118.825 119.070 -0.331 0.000 2.535 49 H HA 0.219 4.773 4.556 -0.003 0.000 0.273 49 H C 0.667 175.934 175.328 -0.101 0.000 0.983 49 H CA 0.079 55.992 56.048 -0.225 0.000 1.238 49 H CB 0.000 29.609 29.762 -0.256 0.000 1.412 49 H HN 0.391 nan 8.280 nan 0.000 0.562 50 M N 0.614 120.234 119.600 0.033 0.000 2.228 50 M HA 0.074 4.552 4.480 -0.003 0.000 0.326 50 M C 0.867 177.191 176.300 0.041 0.000 1.122 50 M CA -0.158 55.153 55.300 0.018 0.000 1.161 50 M CB 0.867 33.461 32.600 -0.010 0.000 1.437 50 M HN 0.156 nan 8.290 nan 0.000 0.465 51 T N -2.413 112.161 114.554 0.035 0.000 2.813 51 T HA 0.062 4.410 4.350 -0.003 0.000 0.297 51 T C 0.710 175.442 174.700 0.053 0.000 1.036 51 T CA -0.786 61.338 62.100 0.040 0.000 1.044 51 T CB 0.586 69.471 68.868 0.030 0.000 0.993 51 T HN 0.583 nan 8.240 nan 0.000 0.535 52 D N 0.983 121.415 120.400 0.053 0.000 2.149 52 D HA -0.110 4.528 4.640 -0.003 0.000 0.198 52 D C 1.900 178.236 176.300 0.060 0.000 0.990 52 D CA 1.456 55.492 54.000 0.059 0.000 0.839 52 D CB -0.057 40.772 40.800 0.048 0.000 0.948 52 D HN 0.695 nan 8.370 nan 0.000 0.460 53 E N 0.812 121.041 120.200 0.048 0.000 2.106 53 E HA -0.116 4.233 4.350 -0.003 0.000 0.192 53 E C 2.167 178.802 176.600 0.058 0.000 0.984 53 E CA 0.658 57.085 56.400 0.046 0.000 0.806 53 E CB -0.234 29.486 29.700 0.034 0.000 0.750 53 E HN 0.380 nan 8.360 nan 0.000 0.458 54 Q N 0.208 120.043 119.800 0.058 0.000 2.119 54 Q HA -0.153 4.185 4.340 -0.003 0.000 0.201 54 Q C 2.175 178.249 176.000 0.123 0.000 0.972 54 Q CA 1.176 57.020 55.803 0.069 0.000 0.847 54 Q CB -0.077 28.687 28.738 0.044 0.000 0.903 54 Q HN 0.394 nan 8.270 nan 0.000 0.433 55 Q N 0.249 120.125 119.800 0.127 0.000 2.124 55 Q HA -0.146 4.192 4.340 -0.003 0.000 0.202 55 Q C 2.051 178.180 176.000 0.216 0.000 0.977 55 Q CA 1.039 56.967 55.803 0.209 0.000 0.850 55 Q CB -0.064 28.769 28.738 0.159 0.000 0.901 55 Q HN 0.432 nan 8.270 nan 0.000 0.429 56 I N 0.373 121.016 120.570 0.123 0.000 2.179 56 I HA -0.296 3.873 4.170 -0.003 0.000 0.242 56 I C 2.542 178.695 176.117 0.060 0.000 1.088 56 I CA 1.106 62.451 61.300 0.076 0.000 1.357 56 I CB -0.163 37.867 38.000 0.051 0.000 1.051 56 I HN 0.210 nan 8.210 nan 0.000 0.409 57 Q N 0.960 120.807 119.800 0.079 0.000 2.124 57 Q HA -0.246 4.092 4.340 -0.003 0.000 0.202 57 Q C 2.033 178.081 176.000 0.079 0.000 0.977 57 Q CA 1.862 57.703 55.803 0.064 0.000 0.850 57 Q CB -0.540 28.238 28.738 0.066 0.000 0.901 57 Q HN 0.503 nan 8.270 nan 0.000 0.429 58 F N -0.059 119.903 119.950 0.021 0.000 2.102 58 F HA -0.162 4.362 4.527 -0.004 0.000 0.298 58 F C 1.804 177.633 175.800 0.048 0.000 1.105 58 F CA 1.378 59.396 58.000 0.031 0.000 1.239 58 F CB -0.715 38.305 39.000 0.032 0.000 0.991 58 F HN 0.220 nan 8.300 nan 0.000 0.474 59 I N 0.901 121.185 120.570 -0.477 0.000 2.394 59 I HA -0.217 3.952 4.170 -0.003 0.000 0.251 59 I C 2.208 178.144 176.117 -0.301 0.000 1.136 59 I CA 1.460 62.434 61.300 -0.544 0.000 1.425 59 I CB -0.666 37.217 38.000 -0.194 0.000 1.079 59 I HN 0.134 nan 8.210 nan 0.000 0.425 60 K N 0.034 120.336 120.400 -0.164 0.000 2.057 60 K HA -0.168 4.150 4.320 -0.003 0.000 0.206 60 K C 1.997 178.535 176.600 -0.104 0.000 1.050 60 K CA 1.703 57.933 56.287 -0.095 0.000 0.935 60 K CB -0.194 32.281 32.500 -0.042 0.000 0.715 60 K HN 0.423 nan 8.250 nan 0.000 0.439 61 E N 0.407 120.538 120.200 -0.115 0.000 2.106 61 E HA -0.151 4.198 4.350 -0.003 0.000 0.192 61 E C 2.128 178.641 176.600 -0.145 0.000 0.984 61 E CA 0.963 57.311 56.400 -0.087 0.000 0.806 61 E CB -0.023 29.663 29.700 -0.023 0.000 0.750 61 E HN 0.145 nan 8.360 nan 0.000 0.458 62 S N 0.416 115.958 115.700 -0.262 0.000 2.359 62 S HA -0.166 4.302 4.470 -0.003 0.000 0.224 62 S C 2.156 176.730 174.600 -0.045 0.000 1.035 62 S CA 1.681 59.781 58.200 -0.167 0.000 1.018 62 S CB -0.136 62.869 63.200 -0.326 0.000 0.876 62 S HN 0.100 nan 8.310 nan 0.000 0.448 63 S N 1.147 116.797 115.700 -0.083 0.000 2.402 63 S HA 0.105 4.573 4.470 -0.003 0.000 0.229 63 S C 2.154 176.741 174.600 -0.023 0.000 1.021 63 S CA 0.911 59.092 58.200 -0.031 0.000 0.974 63 S CB -0.558 62.614 63.200 -0.046 0.000 0.800 63 S HN 0.697 nan 8.310 nan 0.000 0.484 64 A N 0.997 123.790 122.820 -0.045 0.000 1.898 64 A HA -0.012 4.306 4.320 -0.003 0.000 0.216 64 A C 2.281 179.844 177.584 -0.036 0.000 1.181 64 A CA 1.288 53.302 52.037 -0.037 0.000 0.620 64 A CB -0.731 18.245 19.000 -0.040 0.000 0.819 64 A HN 0.349 nan 8.150 nan 0.000 0.442 65 V N -0.224 119.656 119.914 -0.056 0.000 2.453 65 V HA -0.182 3.936 4.120 -0.003 0.000 0.247 65 V C 3.015 179.126 176.094 0.028 0.000 1.048 65 V CA 1.704 63.972 62.300 -0.054 0.000 1.049 65 V CB -1.073 30.648 31.823 -0.170 0.000 0.672 65 V HN 0.601 nan 8.190 nan 0.000 0.457 66 A N -0.330 122.534 122.820 0.074 0.000 1.902 66 A HA -0.287 4.031 4.320 -0.003 0.000 0.217 66 A C 2.175 179.801 177.584 0.070 0.000 1.181 66 A CA 2.105 54.216 52.037 0.123 0.000 0.623 66 A CB -0.523 18.558 19.000 0.134 0.000 0.818 66 A HN 0.518 nan 8.150 nan 0.000 0.443 67 Q N -0.227 119.593 119.800 0.034 0.000 2.170 67 Q HA -0.083 4.255 4.340 -0.003 0.000 0.203 67 Q C 1.864 177.870 176.000 0.010 0.000 0.976 67 Q CA 1.675 57.487 55.803 0.014 0.000 0.858 67 Q CB -0.530 28.206 28.738 -0.003 0.000 0.907 67 Q HN 0.667 nan 8.270 nan 0.000 0.433 68 L N -0.752 120.478 121.223 0.011 0.000 2.046 68 L HA -0.137 4.201 4.340 -0.003 0.000 0.208 68 L C 1.945 178.843 176.870 0.046 0.000 1.077 68 L CA 1.168 56.008 54.840 -0.000 0.000 0.747 68 L CB -0.167 41.888 42.059 -0.007 0.000 0.896 68 L HN 0.321 nan 8.230 nan 0.000 0.432 69 L N -0.295 121.012 121.223 0.141 0.000 2.083 69 L HA -0.208 4.130 4.340 -0.003 0.000 0.209 69 L C 2.587 179.574 176.870 0.195 0.000 1.083 69 L CA 1.235 56.253 54.840 0.296 0.000 0.752 69 L CB -0.520 41.696 42.059 0.262 0.000 0.899 69 L HN 0.332 nan 8.230 nan 0.000 0.433 70 E N 0.510 120.762 120.200 0.087 0.000 2.072 70 E HA -0.213 4.135 4.350 -0.003 0.000 0.191 70 E C 1.720 178.318 176.600 -0.002 0.000 0.985 70 E CA 1.448 57.873 56.400 0.041 0.000 0.801 70 E CB -0.055 29.657 29.700 0.020 0.000 0.750 70 E HN 0.359 nan 8.360 nan 0.000 0.452 71 D N -0.235 120.141 120.400 -0.039 0.000 2.178 71 D HA -0.078 4.560 4.640 -0.003 0.000 0.202 71 D C 1.252 177.452 176.300 -0.167 0.000 0.974 71 D CA 0.751 54.701 54.000 -0.083 0.000 0.841 71 D CB -0.096 40.656 40.800 -0.080 0.000 0.953 71 D HN 0.268 nan 8.370 nan 0.000 0.478 72 N N -0.637 117.873 118.700 -0.315 0.000 2.414 72 N HA 0.024 4.762 4.740 -0.003 0.000 0.177 72 N C 0.641 175.676 175.510 -0.791 0.000 1.062 72 N CA 0.282 52.935 53.050 -0.662 0.000 0.890 72 N CB 0.386 38.227 38.487 -1.076 0.000 1.070 72 N HN 0.158 nan 8.380 nan 0.000 0.454 73 F N 0.939 120.941 119.950 0.086 0.000 2.706 73 F HA 0.187 4.712 4.527 -0.003 0.000 0.313 73 F C 0.768 176.697 175.800 0.216 0.000 1.096 73 F CA -0.607 57.492 58.000 0.165 0.000 1.219 73 F CB -0.258 38.882 39.000 0.232 0.000 1.051 73 F HN -0.181 nan 8.300 nan 0.000 0.568 74 S N 1.085 116.902 115.700 0.194 0.000 3.280 74 S HA -0.175 4.294 4.470 -0.003 0.000 0.349 74 S C -2.254 172.434 174.600 0.148 0.000 0.936 74 S CA -0.365 57.916 58.200 0.135 0.000 1.301 74 S CB -2.076 61.190 63.200 0.109 0.000 0.907 74 S HN 0.283 nan 8.310 nan 0.000 0.516 75 P HA 0.308 nan 4.420 nan 0.000 0.274 75 P C 0.415 177.501 177.300 -0.357 0.000 1.237 75 P CA -0.304 62.464 63.100 -0.553 0.000 0.793 75 P CB 0.634 32.015 31.700 -0.533 0.000 0.977 76 D N -0.021 120.085 120.400 -0.489 0.000 2.224 76 D HA -0.033 4.605 4.640 -0.003 0.000 0.205 76 D C 0.658 176.885 176.300 -0.122 0.000 0.965 76 D CA 1.768 55.617 54.000 -0.251 0.000 0.852 76 D CB 0.271 40.844 40.800 -0.378 0.000 0.947 76 D HN 0.310 nan 8.370 nan 0.000 0.494 77 K N -0.551 119.763 120.400 -0.144 0.000 2.587 77 K HA 0.410 4.728 4.320 -0.003 0.000 0.276 77 K C -1.945 174.610 176.600 -0.075 0.000 0.956 77 K CA -0.421 55.855 56.287 -0.019 0.000 0.857 77 K CB 1.591 34.182 32.500 0.150 0.000 1.431 77 K HN -0.237 nan 8.250 nan 0.000 0.420 78 I N 2.750 123.295 120.570 -0.042 0.000 2.493 78 I HA 0.454 4.622 4.170 -0.003 0.000 0.298 78 I C -0.656 175.437 176.117 -0.041 0.000 0.998 78 I CA -1.104 60.171 61.300 -0.041 0.000 1.137 78 I CB 1.917 39.917 38.000 0.000 0.000 1.310 78 I HN 0.468 nan 8.210 nan 0.000 0.445 79 N N 6.448 125.109 118.700 -0.066 0.000 2.342 79 N HA 0.625 5.364 4.740 -0.003 0.000 0.293 79 N C -1.067 174.434 175.510 -0.016 0.000 1.026 79 N CA -0.369 52.642 53.050 -0.065 0.000 0.857 79 N CB 2.313 40.692 38.487 -0.179 0.000 1.256 79 N HN 0.397 nan 8.380 nan 0.000 0.484 80 I N 0.513 121.093 120.570 0.016 0.000 2.465 80 I HA 0.683 4.851 4.170 -0.003 0.000 0.291 80 I C 0.254 176.433 176.117 0.103 0.000 1.014 80 I CA -0.785 60.492 61.300 -0.038 0.000 1.093 80 I CB 2.262 40.151 38.000 -0.184 0.000 1.267 80 I HN 0.474 nan 8.210 nan 0.000 0.431 81 G N 3.922 112.820 108.800 0.164 0.000 2.746 81 G HA2 0.704 4.662 3.960 -0.003 0.000 0.297 81 G HA3 0.704 4.662 3.960 -0.003 0.000 0.297 81 G C -1.795 173.082 174.900 -0.038 0.000 1.426 81 G CA -0.530 44.596 45.100 0.043 0.000 0.989 81 G HN 0.723 nan 8.290 nan 0.000 0.520 82 A N 1.691 124.418 122.820 -0.156 0.000 2.360 82 A HA 0.720 5.038 4.320 -0.003 0.000 0.309 82 A C -0.010 177.405 177.584 -0.281 0.000 1.311 82 A CA -0.390 51.509 52.037 -0.230 0.000 0.805 82 A CB 0.744 19.633 19.000 -0.185 0.000 1.144 82 A HN 0.515 nan 8.150 nan 0.000 0.486 83 L N 2.396 123.407 121.223 -0.353 0.000 2.630 83 L HA 0.536 4.874 4.340 -0.003 0.000 0.180 83 L C 1.872 178.603 176.870 -0.233 0.000 1.221 83 L CA 1.330 55.983 54.840 -0.311 0.000 0.853 83 L CB -0.756 41.059 42.059 -0.407 0.000 1.172 83 L HN 1.177 nan 8.230 nan 0.000 0.508 84 G N 0.476 109.149 108.800 -0.212 0.000 2.221 84 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.265 84 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.265 84 G C 0.727 175.598 174.900 -0.047 0.000 1.041 84 G CA 0.650 45.696 45.100 -0.091 0.000 0.807 84 G HN 0.297 nan 8.290 nan 0.000 0.502 85 N N -0.304 118.367 118.700 -0.049 0.000 2.216 85 N HA -0.040 4.698 4.740 -0.003 0.000 0.183 85 N C 2.494 177.999 175.510 -0.009 0.000 1.017 85 N CA 1.725 54.756 53.050 -0.032 0.000 0.861 85 N CB -0.207 38.259 38.487 -0.035 0.000 0.986 85 N HN 0.821 nan 8.380 nan 0.000 0.428 86 L N -2.250 118.976 121.223 0.004 0.000 2.347 86 L HA 0.330 4.668 4.340 -0.003 0.000 0.196 86 L C 0.562 177.416 176.870 -0.027 0.000 1.072 86 L CA 0.171 55.012 54.840 0.003 0.000 0.817 86 L CB -0.605 41.464 42.059 0.016 0.000 1.029 86 L HN -0.303 nan 8.230 nan 0.000 0.478 87 V N 3.412 123.298 119.914 -0.046 0.000 2.389 87 V HA 0.183 4.301 4.120 -0.003 0.000 0.264 87 V C -0.989 175.059 176.094 -0.077 0.000 1.049 87 V CA -0.949 61.228 62.300 -0.205 0.000 0.932 87 V CB 0.706 32.335 31.823 -0.323 0.000 1.011 87 V HN 0.227 nan 8.190 nan 0.000 0.475 88 P HA -0.173 nan 4.420 nan 0.000 0.218 88 P C 0.659 177.987 177.300 0.047 0.000 1.149 88 P CA 0.634 63.742 63.100 0.012 0.000 0.817 88 P CB 0.418 32.145 31.700 0.046 0.000 0.785 89 Q N 0.598 120.435 119.800 0.061 0.000 2.244 89 Q HA 0.104 4.442 4.340 -0.003 0.000 0.278 89 Q C -0.192 175.925 176.000 0.195 0.000 1.093 89 Q CA -0.551 55.327 55.803 0.125 0.000 0.916 89 Q CB -0.038 28.785 28.738 0.142 0.000 1.159 89 Q HN -0.034 nan 8.270 nan 0.000 0.384 90 L N 7.457 128.749 121.223 0.115 0.000 2.628 90 L HA -0.028 4.310 4.340 -0.003 0.000 0.274 90 L C -0.851 176.089 176.870 0.117 0.000 1.209 90 L CA 1.044 55.906 54.840 0.035 0.000 0.930 90 L CB -0.005 42.014 42.059 -0.066 0.000 1.183 90 L HN 0.681 nan 8.230 nan 0.000 0.492 91 H N 3.957 122.969 119.070 -0.097 0.000 2.954 91 H HA 0.499 5.053 4.556 -0.003 0.000 0.361 91 H C -1.444 173.797 175.328 -0.146 0.000 1.122 91 H CA -1.239 54.754 56.048 -0.092 0.000 1.217 91 H CB 0.676 30.384 29.762 -0.089 0.000 1.776 91 H HN 0.477 nan 8.280 nan 0.000 0.533 92 I N 3.946 124.512 120.570 -0.007 0.000 2.382 92 I HA 0.150 4.318 4.170 -0.003 0.000 0.286 92 I C 0.259 176.523 176.117 0.245 0.000 1.002 92 I CA -0.383 60.946 61.300 0.049 0.000 1.135 92 I CB 0.936 39.113 38.000 0.294 0.000 1.288 92 I HN 0.473 nan 8.210 nan 0.000 0.448 93 H N 5.553 124.825 119.070 0.338 0.000 2.764 93 H HA 0.272 4.826 4.556 -0.003 0.000 0.341 93 H C -0.688 174.813 175.328 0.287 0.000 1.072 93 H CA 0.190 56.545 56.048 0.511 0.000 1.444 93 H CB 0.594 30.750 29.762 0.657 0.000 1.458 93 H HN 0.489 nan 8.280 nan 0.000 0.572 94 H N 2.498 121.814 119.070 0.410 0.000 2.970 94 H HA 0.378 4.933 4.556 -0.002 0.000 0.315 94 H C -0.264 175.175 175.328 0.186 0.000 0.992 94 H CA -0.311 55.883 56.048 0.243 0.000 1.363 94 H CB 0.588 30.472 29.762 0.203 0.000 1.532 94 H HN 0.433 nan 8.280 nan 0.000 0.514 95 I N 1.630 122.258 120.570 0.097 0.000 2.465 95 I HA 0.562 4.730 4.170 -0.003 0.000 0.291 95 I C 0.060 176.142 176.117 -0.059 0.000 1.014 95 I CA -1.247 60.027 61.300 -0.044 0.000 1.093 95 I CB 2.035 39.799 38.000 -0.394 0.000 1.267 95 I HN 0.556 nan 8.210 nan 0.000 0.431 96 A N 6.804 129.606 122.820 -0.031 0.000 2.362 96 A HA 0.650 4.968 4.320 -0.003 0.000 0.276 96 A C -0.205 177.252 177.584 -0.213 0.000 1.153 96 A CA -0.441 51.530 52.037 -0.110 0.000 0.813 96 A CB 0.209 19.205 19.000 -0.006 0.000 1.081 96 A HN 0.603 nan 8.150 nan 0.000 0.507 97 R N 1.104 121.382 120.500 -0.370 0.000 2.732 97 R HA 0.729 5.067 4.340 -0.003 0.000 0.278 97 R C -1.558 174.342 176.300 -0.666 0.000 0.976 97 R CA -0.439 55.515 56.100 -0.243 0.000 0.963 97 R CB 1.177 31.518 30.300 0.069 0.000 1.150 97 R HN 0.628 nan 8.270 nan 0.000 0.478 98 F N -1.226 118.664 119.950 -0.101 0.000 2.588 98 F HA 0.192 4.717 4.527 -0.003 0.000 0.310 98 F C 1.633 176.970 175.800 -0.772 0.000 1.082 98 F CA -0.809 56.969 58.000 -0.370 0.000 0.929 98 F CB 1.960 40.833 39.000 -0.212 0.000 1.254 98 F HN 0.586 nan 8.300 nan 0.000 0.455 99 T N -4.115 109.812 114.554 -1.044 0.000 2.977 99 T HA -0.139 4.209 4.350 -0.003 0.000 0.271 99 T C 1.364 175.721 174.700 -0.572 0.000 1.105 99 T CA 1.657 62.834 62.100 -1.537 0.000 1.116 99 T CB -0.662 67.642 68.868 -0.940 0.000 0.878 99 T HN 0.749 nan 8.240 nan 0.000 0.509 100 T N -0.407 113.997 114.554 -0.249 0.000 3.086 100 T HA 0.154 4.502 4.350 -0.003 0.000 0.250 100 T C 0.309 175.004 174.700 -0.009 0.000 1.074 100 T CA -0.147 61.897 62.100 -0.095 0.000 0.988 100 T CB -0.490 68.320 68.868 -0.097 0.000 0.988 100 T HN 0.654 nan 8.240 nan 0.000 0.530 101 D N 1.765 122.202 120.400 0.062 0.000 2.344 101 D HA 0.189 4.827 4.640 -0.003 0.000 0.244 101 D C 1.705 178.069 176.300 0.106 0.000 1.134 101 D CA -0.266 53.792 54.000 0.096 0.000 0.930 101 D CB 1.110 42.002 40.800 0.153 0.000 1.175 101 D HN 0.061 nan 8.370 nan 0.000 0.437 102 V N -1.133 118.821 119.914 0.067 0.000 2.660 102 V HA -0.153 3.965 4.120 -0.003 0.000 0.257 102 V C 1.721 177.848 176.094 0.056 0.000 1.088 102 V CA 1.846 64.179 62.300 0.055 0.000 1.106 102 V CB -1.303 30.542 31.823 0.036 0.000 0.686 102 V HN 0.683 nan 8.190 nan 0.000 0.481 103 A N -1.693 121.159 122.820 0.054 0.000 2.252 103 A HA 0.195 4.513 4.320 -0.003 0.000 0.213 103 A C 1.047 178.650 177.584 0.032 0.000 1.188 103 A CA -0.362 51.679 52.037 0.006 0.000 0.863 103 A CB -0.326 18.621 19.000 -0.088 0.000 0.893 103 A HN 0.726 nan 8.150 nan 0.000 0.495 104 W N 2.729 123.988 121.300 -0.068 0.000 2.257 104 W HA 0.122 4.781 4.660 -0.001 0.000 0.337 104 W C -1.869 174.624 176.519 -0.044 0.000 1.321 104 W CA -0.392 56.917 57.345 -0.060 0.000 1.267 104 W CB 0.758 30.199 29.460 -0.032 0.000 1.187 104 W HN 0.206 nan 8.180 nan 0.000 0.565 105 P HA 0.118 nan 4.420 nan 0.000 0.262 105 P C 0.597 177.496 177.300 -0.669 0.000 1.304 105 P CA 0.093 62.455 63.100 -1.231 0.000 0.859 105 P CB 0.363 31.391 31.700 -1.120 0.000 1.310 106 G N 2.505 111.092 108.800 -0.355 0.000 2.588 106 G HA2 0.351 4.309 3.960 -0.003 0.000 0.278 106 G HA3 0.351 4.309 3.960 -0.003 0.000 0.278 106 G C -2.400 172.342 174.900 -0.264 0.000 1.307 106 G CA -1.017 43.933 45.100 -0.250 0.000 1.016 106 G HN 0.059 nan 8.290 nan 0.000 0.503 107 P HA 0.126 nan 4.420 nan 0.000 0.274 107 P C 0.884 177.936 177.300 -0.412 0.000 1.231 107 P CA -0.390 62.525 63.100 -0.308 0.000 0.790 107 P CB 1.695 33.386 31.700 -0.014 0.000 0.951 108 V N 0.178 119.602 119.914 -0.816 0.000 2.453 108 V HA -0.094 4.024 4.120 -0.003 0.000 0.247 108 V C 1.031 176.804 176.094 -0.535 0.000 1.048 108 V CA 0.783 62.634 62.300 -0.748 0.000 1.049 108 V CB -0.887 30.237 31.823 -1.164 0.000 0.672 108 V HN 0.570 nan 8.190 nan 0.000 0.457 109 W N 0.912 122.076 121.300 -0.227 0.000 2.505 109 W HA 0.343 5.000 4.660 -0.004 0.000 0.332 109 W C 1.402 177.908 176.519 -0.021 0.000 1.434 109 W CA 0.936 58.227 57.345 -0.090 0.000 1.320 109 W CB -1.129 28.263 29.460 -0.115 0.000 1.363 109 W HN 0.448 nan 8.180 nan 0.000 0.565 110 G N 3.028 111.952 108.800 0.207 0.000 2.159 110 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.256 110 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.256 110 G C 0.472 175.418 174.900 0.076 0.000 0.977 110 G CA 0.166 45.348 45.100 0.136 0.000 0.652 110 G HN 0.537 nan 8.290 nan 0.000 0.531 111 N N 0.615 119.341 118.700 0.042 0.000 2.365 111 N HA 0.168 4.906 4.740 -0.003 0.000 0.257 111 N C 0.636 176.155 175.510 0.015 0.000 1.287 111 N CA 0.728 53.785 53.050 0.012 0.000 0.882 111 N CB 1.037 39.508 38.487 -0.028 0.000 1.250 111 N HN 0.718 nan 8.380 nan 0.000 0.507 112 T N -2.627 111.958 114.554 0.052 0.000 2.936 112 T HA 0.263 4.611 4.350 -0.003 0.000 0.282 112 T C 1.576 176.313 174.700 0.061 0.000 1.003 112 T CA -0.373 61.768 62.100 0.068 0.000 1.005 112 T CB 1.679 70.629 68.868 0.136 0.000 1.097 112 T HN 0.072 nan 8.240 nan 0.000 0.532 113 T N -3.072 111.515 114.554 0.056 0.000 3.054 113 T HA 0.349 4.697 4.350 -0.003 0.000 0.259 113 T C 1.849 176.575 174.700 0.044 0.000 1.092 113 T CA 0.782 62.908 62.100 0.043 0.000 1.121 113 T CB -0.739 68.149 68.868 0.034 0.000 0.912 113 T HN 1.825 nan 8.240 nan 0.000 0.489 114 G N 0.753 109.587 108.800 0.056 0.000 2.175 114 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.244 114 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.244 114 G C 0.126 175.046 174.900 0.033 0.000 0.982 114 G CA -0.067 45.061 45.100 0.047 0.000 0.641 114 G HN 0.720 nan 8.290 nan 0.000 0.527 115 V N 2.787 122.721 119.914 0.033 0.000 2.673 115 V HA 0.250 4.368 4.120 -0.003 0.000 0.303 115 V C 1.162 177.268 176.094 0.020 0.000 1.046 115 V CA -0.034 62.279 62.300 0.022 0.000 1.126 115 V CB 0.933 32.768 31.823 0.020 0.000 0.934 115 V HN 0.276 nan 8.190 nan 0.000 0.487 116 I N 4.526 125.102 120.570 0.011 0.000 2.488 116 I HA 0.382 4.550 4.170 -0.003 0.000 0.299 116 I C 0.592 176.712 176.117 0.005 0.000 0.984 116 I CA -0.474 60.829 61.300 0.005 0.000 1.250 116 I CB 1.094 39.094 38.000 -0.000 0.000 1.389 116 I HN 0.650 nan 8.210 nan 0.000 0.488 117 R N 3.160 123.662 120.500 0.003 0.000 2.537 117 R HA 0.347 4.685 4.340 -0.003 0.000 0.280 117 R C -0.021 176.281 176.300 0.002 0.000 1.058 117 R CA -0.314 55.788 56.100 0.003 0.000 1.057 117 R CB 0.660 30.961 30.300 0.002 0.000 0.973 117 R HN 0.817 nan 8.270 nan 0.000 0.438 118 A N 3.210 126.032 122.820 0.002 0.000 2.483 118 A HA -0.050 4.268 4.320 -0.003 0.000 0.238 118 A C 0.916 178.504 177.584 0.005 0.000 1.070 118 A CA -0.255 51.783 52.037 0.003 0.000 0.770 118 A CB 0.587 19.588 19.000 0.002 0.000 1.008 118 A HN 0.940 nan 8.150 nan 0.000 0.497 119 Q N 1.447 121.251 119.800 0.006 0.000 2.045 119 Q HA -0.208 4.130 4.340 -0.003 0.000 0.206 119 Q C 2.483 178.489 176.000 0.010 0.000 0.991 119 Q CA 3.095 58.903 55.803 0.008 0.000 0.851 119 Q CB -0.491 28.251 28.738 0.007 0.000 0.911 119 Q HN 1.048 nan 8.270 nan 0.000 0.418 120 S N -1.301 114.405 115.700 0.010 0.000 2.382 120 S HA -0.173 4.295 4.470 -0.003 0.000 0.228 120 S C 2.133 176.742 174.600 0.016 0.000 1.027 120 S CA 1.465 59.672 58.200 0.012 0.000 0.991 120 S CB -0.725 62.481 63.200 0.010 0.000 0.823 120 S HN 0.341 nan 8.310 nan 0.000 0.469 121 S N 1.238 116.946 115.700 0.013 0.000 2.368 121 S HA -0.180 4.288 4.470 -0.003 0.000 0.224 121 S C 2.202 176.815 174.600 0.022 0.000 1.029 121 S CA 1.427 59.637 58.200 0.017 0.000 0.988 121 S CB -0.664 62.542 63.200 0.009 0.000 0.838 121 S HN 0.734 nan 8.310 nan 0.000 0.462 122 Q N -0.132 119.678 119.800 0.017 0.000 2.050 122 Q HA -0.120 4.218 4.340 -0.003 0.000 0.202 122 Q C 1.976 177.993 176.000 0.028 0.000 0.980 122 Q CA 2.098 57.913 55.803 0.020 0.000 0.840 122 Q CB -0.501 28.245 28.738 0.013 0.000 0.898 122 Q HN 0.587 nan 8.270 nan 0.000 0.424 123 T N 0.553 115.123 114.554 0.026 0.000 2.746 123 T HA -0.215 4.133 4.350 -0.003 0.000 0.267 123 T C 1.647 176.370 174.700 0.038 0.000 1.039 123 T CA 1.510 63.628 62.100 0.030 0.000 1.142 123 T CB -0.284 68.599 68.868 0.024 0.000 0.866 123 T HN 0.318 nan 8.240 nan 0.000 0.444 124 Q N 0.820 120.642 119.800 0.037 0.000 2.050 124 Q HA -0.055 4.284 4.340 -0.003 0.000 0.202 124 Q C 2.132 178.170 176.000 0.063 0.000 0.980 124 Q CA 1.300 57.130 55.803 0.044 0.000 0.840 124 Q CB -0.762 28.000 28.738 0.040 0.000 0.898 124 Q HN 0.431 nan 8.270 nan 0.000 0.424 125 L N -0.571 120.694 121.223 0.070 0.000 2.046 125 L HA -0.088 4.250 4.340 -0.003 0.000 0.208 125 L C 2.137 179.065 176.870 0.096 0.000 1.077 125 L CA 1.522 56.422 54.840 0.100 0.000 0.747 125 L CB -0.769 41.334 42.059 0.074 0.000 0.896 125 L HN 0.170 nan 8.230 nan 0.000 0.432 126 V N 0.005 119.962 119.914 0.071 0.000 2.343 126 V HA -0.297 3.822 4.120 -0.003 0.000 0.247 126 V C 2.278 178.415 176.094 0.072 0.000 1.051 126 V CA 2.001 64.343 62.300 0.071 0.000 1.036 126 V CB -0.795 31.064 31.823 0.059 0.000 0.654 126 V HN 0.456 nan 8.190 nan 0.000 0.451 127 D N -0.237 120.200 120.400 0.063 0.000 2.117 127 D HA -0.154 4.484 4.640 -0.003 0.000 0.197 127 D C 1.990 178.321 176.300 0.052 0.000 0.987 127 D CA 1.280 55.314 54.000 0.056 0.000 0.829 127 D CB -0.288 40.539 40.800 0.046 0.000 0.961 127 D HN 0.422 nan 8.370 nan 0.000 0.460 128 L N 0.172 121.430 121.223 0.059 0.000 2.027 128 L HA -0.116 4.222 4.340 -0.003 0.000 0.206 128 L C 2.221 179.116 176.870 0.042 0.000 1.074 128 L CA 1.067 55.936 54.840 0.049 0.000 0.745 128 L CB -0.187 41.915 42.059 0.073 0.000 0.898 128 L HN -0.007 nan 8.230 nan 0.000 0.433 129 L N -0.413 120.858 121.223 0.079 0.000 2.042 129 L HA -0.226 4.112 4.340 -0.003 0.000 0.210 129 L C 2.867 179.712 176.870 -0.042 0.000 1.076 129 L CA 1.449 56.322 54.840 0.054 0.000 0.749 129 L CB -0.556 41.561 42.059 0.096 0.000 0.893 129 L HN 0.264 nan 8.230 nan 0.000 0.432 130 R N -0.179 120.325 120.500 0.007 0.000 2.096 130 R HA -0.198 4.141 4.340 -0.003 0.000 0.235 130 R C 1.922 178.209 176.300 -0.022 0.000 1.127 130 R CA 1.763 57.875 56.100 0.021 0.000 0.968 130 R CB -0.392 29.994 30.300 0.143 0.000 0.861 130 R HN 0.405 nan 8.270 nan 0.000 0.440 131 D N 0.693 121.090 120.400 -0.005 0.000 2.097 131 D HA -0.154 4.485 4.640 -0.003 0.000 0.195 131 D C 1.643 177.906 176.300 -0.061 0.000 0.989 131 D CA 1.253 55.248 54.000 -0.009 0.000 0.827 131 D CB 0.222 41.022 40.800 -0.001 0.000 0.966 131 D HN -0.115 nan 8.370 nan 0.000 0.456 132 K N 0.032 120.378 120.400 -0.089 0.000 2.148 132 K HA -0.016 4.302 4.320 -0.003 0.000 0.204 132 K C 2.317 178.801 176.600 -0.194 0.000 1.050 132 K CA 0.433 56.652 56.287 -0.114 0.000 0.942 132 K CB -0.475 31.966 32.500 -0.098 0.000 0.724 132 K HN 0.341 nan 8.250 nan 0.000 0.446 133 L N 1.550 122.558 121.223 -0.357 0.000 2.141 133 L HA -0.138 4.200 4.340 -0.003 0.000 0.209 133 L C 2.376 178.878 176.870 -0.613 0.000 1.094 133 L CA 1.260 55.678 54.840 -0.704 0.000 0.763 133 L CB -0.528 40.659 42.059 -1.452 0.000 0.908 133 L HN 0.188 nan 8.230 nan 0.000 0.437 134 S N -0.687 114.838 115.700 -0.293 0.000 2.474 134 S HA -0.107 4.361 4.470 -0.003 0.000 0.235 134 S C 1.503 176.129 174.600 0.043 0.000 0.997 134 S CA 0.882 59.134 58.200 0.085 0.000 0.949 134 S CB -0.377 62.910 63.200 0.144 0.000 0.766 134 S HN 0.445 nan 8.310 nan 0.000 0.517 135 N N 1.083 119.762 118.700 -0.035 0.000 2.398 135 N HA 0.280 5.018 4.740 -0.003 0.000 0.188 135 N C -0.036 175.467 175.510 -0.011 0.000 1.122 135 N CA 0.256 53.296 53.050 -0.017 0.000 0.866 135 N CB -0.017 38.449 38.487 -0.035 0.000 0.970 135 N HN 0.529 nan 8.380 nan 0.000 0.462 136 I N 0.631 121.191 120.570 -0.017 0.000 2.331 136 I HA 0.047 4.215 4.170 -0.003 0.000 0.292 136 I C 0.701 176.858 176.117 0.066 0.000 0.998 136 I CA -0.500 60.803 61.300 0.005 0.000 1.267 136 I CB 1.298 39.282 38.000 -0.027 0.000 1.386 136 I HN -0.128 nan 8.210 nan 0.000 0.476 137 S N 4.588 120.317 115.700 0.048 0.000 2.575 137 S HA 0.172 4.640 4.470 -0.003 0.000 0.295 137 S C 1.173 175.820 174.600 0.078 0.000 1.267 137 S CA 0.952 59.185 58.200 0.056 0.000 1.074 137 S CB -0.021 63.198 63.200 0.033 0.000 0.829 137 S HN 1.086 nan 8.310 nan 0.000 0.497 138 G N 3.897 112.745 108.800 0.080 0.000 2.199 138 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.254 138 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.254 138 G C 0.071 175.027 174.900 0.095 0.000 0.982 138 G CA 0.148 45.289 45.100 0.069 0.000 0.632 138 G HN 0.832 nan 8.290 nan 0.000 0.529 139 F N 2.232 122.183 119.950 0.001 0.000 2.529 139 F HA 0.577 5.102 4.527 -0.003 0.000 0.365 139 F C 0.594 176.398 175.800 0.007 0.000 1.102 139 F CA 0.090 58.093 58.000 0.004 0.000 1.271 139 F CB 0.588 39.592 39.000 0.006 0.000 1.120 139 F HN 0.052 nan 8.300 nan 0.000 0.579 140 K N 6.591 126.456 120.400 -0.892 0.000 2.507 140 K HA 0.336 4.654 4.320 -0.003 0.000 0.251 140 K C -0.744 175.330 176.600 -0.876 0.000 0.943 140 K CA -1.004 54.913 56.287 -0.617 0.000 0.794 140 K CB 2.491 34.807 32.500 -0.306 0.000 1.188 140 K HN 0.694 nan 8.250 nan 0.000 0.428 141 R N 0.000 120.198 120.500 -0.503 0.000 2.786 141 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 141 R CA 0.000 55.940 56.100 -0.266 0.000 0.921 141 R CB 0.000 30.308 30.300 0.013 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535