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 1s5x_1_B DATA FIRST_RESID 1 DATA SEQUENCE VEWTDKERSI ISDIFSHMDY DDIGPKALSR CLIVYPWTQR HFSGXXXXXX DATA SEQUENCE XXAIIGNANV AAHGIKVLHG LDRGVKNMDN IAATYADLST LHSEKLHVDP DATA SEQUENCE DNFKLLSDCI TIVLAAKMGH AFTAETQGAF QKFLAVVVSA LGKQ 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.859 176.094 -0.392 0.000 1.182 1 V CA 0.000 62.103 62.300 -0.327 0.000 1.235 1 V CB 0.000 31.497 31.823 -0.544 0.000 1.184 2 E N 0.889 120.803 120.200 -0.477 0.000 2.212 2 E HA 0.772 5.127 4.350 0.008 0.000 0.268 2 E C -1.908 174.419 176.600 -0.455 0.000 0.902 2 E CA -0.292 55.915 56.400 -0.321 0.000 0.779 2 E CB 1.830 31.438 29.700 -0.154 0.000 1.172 2 E HN 0.718 nan 8.360 nan 0.000 0.409 3 W N 2.572 123.886 121.300 0.022 0.000 2.656 3 W HA 0.380 5.045 4.660 0.007 0.000 0.327 3 W C 0.214 176.743 176.519 0.017 0.000 1.041 3 W CA -0.890 56.471 57.345 0.026 0.000 1.229 3 W CB 1.605 31.083 29.460 0.031 0.000 1.397 3 W HN 0.481 nan 8.180 nan 0.000 0.479 4 T N -2.095 112.612 114.554 0.255 0.000 2.732 4 T HA 0.129 4.484 4.350 0.008 0.000 0.287 4 T C 0.535 175.323 174.700 0.147 0.000 0.993 4 T CA -0.034 62.155 62.100 0.149 0.000 0.966 4 T CB 1.037 69.968 68.868 0.105 0.000 1.047 4 T HN 0.357 nan 8.240 nan 0.000 0.527 5 D N -0.562 119.891 120.400 0.087 0.000 2.213 5 D HA 0.047 4.692 4.640 0.008 0.000 0.205 5 D C 1.940 178.266 176.300 0.043 0.000 0.961 5 D CA 0.722 54.756 54.000 0.056 0.000 0.853 5 D CB -0.205 40.616 40.800 0.036 0.000 0.967 5 D HN 0.624 nan 8.370 nan 0.000 0.496 6 K N 1.587 122.018 120.400 0.050 0.000 2.057 6 K HA -0.119 4.206 4.320 0.008 0.000 0.207 6 K C 1.639 178.269 176.600 0.051 0.000 1.049 6 K CA 1.346 57.656 56.287 0.039 0.000 0.931 6 K CB -0.142 32.382 32.500 0.039 0.000 0.714 6 K HN 0.088 nan 8.250 nan 0.000 0.440 7 E N 0.051 120.309 120.200 0.098 0.000 2.051 7 E HA -0.148 4.207 4.350 0.008 0.000 0.192 7 E C 2.199 178.824 176.600 0.042 0.000 0.991 7 E CA 1.281 57.764 56.400 0.139 0.000 0.799 7 E CB -0.121 29.769 29.700 0.317 0.000 0.748 7 E HN 0.259 nan 8.360 nan 0.000 0.449 8 R N 0.453 120.957 120.500 0.006 0.000 2.117 8 R HA -0.147 4.198 4.340 0.008 0.000 0.243 8 R C 2.626 178.859 176.300 -0.111 0.000 1.143 8 R CA 1.476 57.499 56.100 -0.127 0.000 0.968 8 R CB -0.385 29.859 30.300 -0.093 0.000 0.863 8 R HN 0.060 nan 8.270 nan 0.000 0.444 9 S N 0.540 116.208 115.700 -0.052 0.000 2.371 9 S HA -0.059 4.416 4.470 0.008 0.000 0.224 9 S C 1.944 176.513 174.600 -0.052 0.000 1.029 9 S CA 0.792 58.963 58.200 -0.049 0.000 0.978 9 S CB -0.069 63.115 63.200 -0.026 0.000 0.833 9 S HN 0.210 nan 8.310 nan 0.000 0.466 10 I N 1.231 121.784 120.570 -0.028 0.000 2.142 10 I HA -0.167 4.008 4.170 0.008 0.000 0.240 10 I C 2.276 178.391 176.117 -0.003 0.000 1.078 10 I CA 1.438 62.728 61.300 -0.016 0.000 1.343 10 I CB -0.443 37.568 38.000 0.018 0.000 1.046 10 I HN 0.315 nan 8.210 nan 0.000 0.405 11 I N 0.102 120.671 120.570 -0.002 0.000 2.208 11 I HA -0.336 3.839 4.170 0.008 0.000 0.245 11 I C 2.812 178.954 176.117 0.041 0.000 1.097 11 I CA 1.644 62.956 61.300 0.022 0.000 1.363 11 I CB -0.374 37.479 38.000 -0.244 0.000 1.051 11 I HN 0.255 nan 8.210 nan 0.000 0.413 12 S N 0.455 116.107 115.700 -0.079 0.000 2.368 12 S HA -0.260 4.215 4.470 0.008 0.000 0.225 12 S C 1.855 176.442 174.600 -0.021 0.000 1.030 12 S CA 2.042 60.203 58.200 -0.066 0.000 0.999 12 S CB -0.302 62.836 63.200 -0.105 0.000 0.844 12 S HN 0.507 nan 8.310 nan 0.000 0.459 13 D N 0.930 121.278 120.400 -0.087 0.000 2.097 13 D HA -0.065 4.579 4.640 0.008 0.000 0.195 13 D C 1.911 178.050 176.300 -0.268 0.000 0.989 13 D CA 1.461 55.319 54.000 -0.236 0.000 0.827 13 D CB -0.561 40.085 40.800 -0.256 0.000 0.966 13 D HN 0.532 nan 8.370 nan 0.000 0.456 14 I N -0.497 120.004 120.570 -0.115 0.000 2.145 14 I HA -0.320 3.855 4.170 0.008 0.000 0.244 14 I C 2.149 178.201 176.117 -0.108 0.000 1.075 14 I CA 1.141 62.369 61.300 -0.120 0.000 1.332 14 I CB -0.333 37.613 38.000 -0.090 0.000 1.033 14 I HN 0.021 nan 8.210 nan 0.000 0.410 15 F N 0.685 120.626 119.950 -0.014 0.000 2.186 15 F HA -0.210 4.321 4.527 0.005 0.000 0.299 15 F C 2.899 178.747 175.800 0.081 0.000 1.090 15 F CA 1.588 59.640 58.000 0.087 0.000 1.307 15 F CB -0.498 38.547 39.000 0.074 0.000 1.019 15 F HN 0.139 nan 8.300 nan 0.000 0.489 16 S N -1.405 114.401 115.700 0.177 0.000 2.428 16 S HA -0.172 4.303 4.470 0.008 0.000 0.230 16 S C 1.511 176.232 174.600 0.201 0.000 1.014 16 S CA 1.138 59.424 58.200 0.144 0.000 0.957 16 S CB -0.981 62.300 63.200 0.135 0.000 0.784 16 S HN 0.545 nan 8.310 nan 0.000 0.499 17 H N -0.314 118.746 119.070 -0.017 0.000 2.548 17 H HA 0.345 4.906 4.556 0.008 0.000 0.265 17 H C 0.670 175.957 175.328 -0.068 0.000 0.969 17 H CA -0.075 55.946 56.048 -0.045 0.000 1.155 17 H CB 0.110 29.848 29.762 -0.040 0.000 1.394 17 H HN 0.387 nan 8.280 nan 0.000 0.570 18 M N 2.014 121.645 119.600 0.052 0.000 2.211 18 M HA 0.021 4.505 4.480 0.008 0.000 0.356 18 M C -0.690 175.603 176.300 -0.013 0.000 1.216 18 M CA -0.435 54.870 55.300 0.008 0.000 1.134 18 M CB 0.870 33.468 32.600 -0.004 0.000 1.564 18 M HN -0.066 nan 8.290 nan 0.000 0.463 19 D N 3.839 124.239 120.400 0.001 0.000 2.443 19 D HA 0.123 4.768 4.640 0.008 0.000 0.221 19 D C 0.361 176.728 176.300 0.111 0.000 1.097 19 D CA 0.008 53.996 54.000 -0.020 0.000 0.865 19 D CB 0.183 40.968 40.800 -0.025 0.000 1.034 19 D HN 0.648 nan 8.370 nan 0.000 0.511 20 Y N 1.469 121.733 120.300 -0.060 0.000 2.151 20 Y HA -0.230 4.326 4.550 0.010 0.000 0.284 20 Y C 1.413 177.294 175.900 -0.032 0.000 1.166 20 Y CA 0.442 58.497 58.100 -0.075 0.000 1.163 20 Y CB 0.249 38.608 38.460 -0.168 0.000 0.974 20 Y HN 0.355 nan 8.280 nan 0.000 0.511 21 D N -0.342 120.153 120.400 0.158 0.000 2.310 21 D HA -0.128 4.517 4.640 0.008 0.000 0.212 21 D C 1.305 177.639 176.300 0.056 0.000 0.965 21 D CA 1.286 55.346 54.000 0.101 0.000 0.879 21 D CB -0.245 40.602 40.800 0.079 0.000 0.921 21 D HN 0.472 nan 8.370 nan 0.000 0.510 22 D N -1.034 119.392 120.400 0.043 0.000 2.490 22 D HA -0.001 4.643 4.640 0.008 0.000 0.244 22 D C 1.883 178.182 176.300 -0.001 0.000 0.979 22 D CA 0.064 54.070 54.000 0.011 0.000 0.924 22 D CB 0.350 41.147 40.800 -0.005 0.000 1.075 22 D HN -0.150 nan 8.370 nan 0.000 0.488 23 I N 1.135 121.707 120.570 0.004 0.000 2.252 23 I HA 0.015 4.189 4.170 0.008 0.000 0.245 23 I C 2.498 178.603 176.117 -0.019 0.000 1.102 23 I CA 1.320 62.606 61.300 -0.024 0.000 1.385 23 I CB -1.594 36.384 38.000 -0.037 0.000 1.064 23 I HN 0.163 nan 8.210 nan 0.000 0.414 24 G N 2.431 111.229 108.800 -0.003 0.000 2.545 24 G HA2 -0.223 3.741 3.960 0.008 0.000 0.217 24 G HA3 -0.223 3.741 3.960 0.008 0.000 0.217 24 G C -0.456 174.437 174.900 -0.011 0.000 1.218 24 G CA 0.862 45.955 45.100 -0.012 0.000 0.787 24 G HN 0.285 nan 8.290 nan 0.000 0.571 25 P HA -0.012 nan 4.420 nan 0.000 0.216 25 P C 1.789 179.070 177.300 -0.031 0.000 1.150 25 P CA 1.410 64.501 63.100 -0.014 0.000 0.837 25 P CB 0.003 31.701 31.700 -0.004 0.000 0.786 26 K N -0.568 119.813 120.400 -0.030 0.000 2.057 26 K HA -0.036 4.289 4.320 0.008 0.000 0.206 26 K C 2.161 178.737 176.600 -0.041 0.000 1.050 26 K CA 1.446 57.709 56.287 -0.040 0.000 0.935 26 K CB -0.652 31.822 32.500 -0.044 0.000 0.715 26 K HN 0.030 nan 8.250 nan 0.000 0.439 27 A N 1.416 124.217 122.820 -0.031 0.000 1.902 27 A HA -0.150 4.174 4.320 0.008 0.000 0.217 27 A C 2.104 179.678 177.584 -0.018 0.000 1.181 27 A CA 1.158 53.184 52.037 -0.017 0.000 0.623 27 A CB -0.486 18.514 19.000 0.000 0.000 0.818 27 A HN 0.203 nan 8.150 nan 0.000 0.443 28 L N -0.181 121.025 121.223 -0.028 0.000 2.056 28 L HA -0.057 4.287 4.340 0.008 0.000 0.207 28 L C 2.569 179.381 176.870 -0.096 0.000 1.078 28 L CA 2.369 57.179 54.840 -0.050 0.000 0.749 28 L CB -0.675 41.348 42.059 -0.061 0.000 0.901 28 L HN 0.297 nan 8.230 nan 0.000 0.433 29 S N -0.434 115.210 115.700 -0.093 0.000 2.359 29 S HA -0.257 4.218 4.470 0.008 0.000 0.224 29 S C 2.095 176.641 174.600 -0.090 0.000 1.035 29 S CA 1.669 59.811 58.200 -0.098 0.000 1.018 29 S CB -0.413 62.742 63.200 -0.076 0.000 0.876 29 S HN 0.454 nan 8.310 nan 0.000 0.448 30 R N 0.152 120.607 120.500 -0.074 0.000 2.096 30 R HA -0.121 4.224 4.340 0.008 0.000 0.235 30 R C 2.642 178.886 176.300 -0.093 0.000 1.127 30 R CA 1.589 57.640 56.100 -0.082 0.000 0.968 30 R CB -0.733 29.530 30.300 -0.062 0.000 0.861 30 R HN 0.508 nan 8.270 nan 0.000 0.440 31 C N 0.315 119.586 119.300 -0.048 0.000 2.446 31 C HA 0.034 4.498 4.460 0.008 0.000 0.277 31 C C 2.447 177.395 174.990 -0.070 0.000 1.275 31 C CA 0.467 59.486 59.018 0.002 0.000 1.727 31 C CB -0.980 26.785 27.740 0.041 0.000 2.010 31 C HN 0.576 nan 8.230 nan 0.000 0.486 32 L N 0.274 121.439 121.223 -0.097 0.000 2.201 32 L HA -0.055 4.289 4.340 0.008 0.000 0.212 32 L C 2.330 179.118 176.870 -0.135 0.000 1.105 32 L CA 1.409 56.184 54.840 -0.109 0.000 0.775 32 L CB -0.530 41.462 42.059 -0.113 0.000 0.913 32 L HN 0.409 nan 8.230 nan 0.000 0.440 33 I N -1.259 119.224 120.570 -0.146 0.000 2.585 33 I HA -0.138 4.037 4.170 0.008 0.000 0.254 33 I C 2.275 178.252 176.117 -0.234 0.000 1.129 33 I CA 0.468 61.676 61.300 -0.153 0.000 1.455 33 I CB 0.085 38.013 38.000 -0.121 0.000 1.111 33 I HN -0.033 nan 8.210 nan 0.000 0.433 34 V N -0.311 119.397 119.914 -0.344 0.000 2.591 34 V HA -0.160 3.965 4.120 0.008 0.000 0.249 34 V C 0.239 175.807 176.094 -0.878 0.000 1.053 34 V CA 1.236 63.181 62.300 -0.592 0.000 1.068 34 V CB -0.544 30.828 31.823 -0.751 0.000 0.689 34 V HN 0.313 nan 8.190 nan 0.000 0.462 35 Y N -0.772 119.248 120.300 -0.466 0.000 2.747 35 Y HA 0.399 4.964 4.550 0.025 0.000 0.362 35 Y C -1.798 173.480 175.900 -1.037 0.000 1.026 35 Y CA -3.113 54.342 58.100 -1.076 0.000 1.135 35 Y CB 0.322 38.170 38.460 -1.020 0.000 1.175 35 Y HN 0.168 nan 8.280 nan 0.000 0.643 36 P HA -0.241 nan 4.420 nan 0.000 0.218 36 P C 1.113 178.409 177.300 -0.006 0.000 1.150 36 P CA 2.105 65.115 63.100 -0.150 0.000 0.841 36 P CB -0.082 31.631 31.700 0.021 0.000 0.784 37 W N -0.664 120.693 121.300 0.095 0.000 2.611 37 W HA -0.006 4.649 4.660 -0.008 0.000 0.251 37 W C 1.406 177.978 176.519 0.089 0.000 1.265 37 W CA 1.207 58.593 57.345 0.068 0.000 1.295 37 W CB -2.272 27.222 29.460 0.057 0.000 1.129 37 W HN -0.050 nan 8.180 nan 0.000 0.630 38 T N -2.349 112.204 114.554 -0.002 0.000 3.088 38 T HA -0.039 4.315 4.350 0.008 0.000 0.259 38 T C 1.532 176.397 174.700 0.275 0.000 1.122 38 T CA 0.901 63.111 62.100 0.183 0.000 1.095 38 T CB -0.362 68.538 68.868 0.054 0.000 0.930 38 T HN 0.384 nan 8.240 nan 0.000 0.508 39 Q N 1.231 121.124 119.800 0.155 0.000 2.291 39 Q HA -0.113 4.232 4.340 0.008 0.000 0.206 39 Q C 2.524 178.627 176.000 0.172 0.000 0.976 39 Q CA 1.308 57.222 55.803 0.184 0.000 0.875 39 Q CB -0.256 28.534 28.738 0.087 0.000 0.927 39 Q HN 0.769 nan 8.270 nan 0.000 0.450 40 R N -0.115 120.409 120.500 0.040 0.000 2.120 40 R HA -0.141 4.203 4.340 0.008 0.000 0.234 40 R C 1.294 177.484 176.300 -0.183 0.000 1.123 40 R CA 1.520 57.563 56.100 -0.095 0.000 0.975 40 R CB -0.541 29.645 30.300 -0.190 0.000 0.866 40 R HN 0.368 nan 8.270 nan 0.000 0.446 41 H N -0.555 118.478 119.070 -0.062 0.000 2.567 41 H HA -0.022 4.537 4.556 0.005 0.000 0.276 41 H C 0.100 174.986 175.328 -0.737 0.000 1.016 41 H CA 0.797 56.626 56.048 -0.365 0.000 1.186 41 H CB 0.065 29.555 29.762 -0.452 0.000 1.351 41 H HN 0.305 nan 8.280 nan 0.000 0.605 42 F N -0.254 119.720 119.950 0.039 0.000 2.814 42 F HA 0.199 4.728 4.527 0.004 0.000 0.326 42 F C 0.678 176.481 175.800 0.004 0.000 1.159 42 F CA -0.286 57.721 58.000 0.013 0.000 1.234 42 F CB 0.672 39.679 39.000 0.012 0.000 1.016 42 F HN -0.246 nan 8.300 nan 0.000 0.510 43 S N 1.646 117.387 115.700 0.069 0.000 4.139 43 S HA 0.592 5.067 4.470 0.008 0.000 0.215 43 S C 0.601 175.221 174.600 0.033 0.000 1.390 43 S CA 0.089 58.319 58.200 0.050 0.000 0.885 43 S CB -0.279 62.930 63.200 0.014 0.000 1.560 43 S HN 0.614 nan 8.310 nan 0.000 0.449 54 I N 1.367 121.921 120.570 -0.027 0.000 2.353 54 I HA -0.108 4.066 4.170 0.008 0.000 0.248 54 I C 2.181 178.269 176.117 -0.049 0.000 1.119 54 I CA 1.356 62.631 61.300 -0.042 0.000 1.417 54 I CB -0.128 37.839 38.000 -0.056 0.000 1.078 54 I HN 0.442 nan 8.210 nan 0.000 0.421 55 I N 0.590 121.135 120.570 -0.043 0.000 2.361 55 I HA -0.199 3.976 4.170 0.008 0.000 0.251 55 I C 2.248 178.347 176.117 -0.029 0.000 1.133 55 I CA 1.564 62.840 61.300 -0.040 0.000 1.413 55 I CB -0.588 37.390 38.000 -0.037 0.000 1.073 55 I HN 0.270 nan 8.210 nan 0.000 0.424 56 G N 0.046 108.833 108.800 -0.021 0.000 3.088 56 G HA2 -0.072 3.892 3.960 0.008 0.000 0.217 56 G HA3 -0.072 3.892 3.960 0.008 0.000 0.217 56 G C 0.535 175.431 174.900 -0.006 0.000 1.159 56 G CA -0.256 44.837 45.100 -0.012 0.000 0.760 56 G HN 0.203 nan 8.290 nan 0.000 0.550 57 N N 1.453 120.147 118.700 -0.011 0.000 2.431 57 N HA 0.242 4.987 4.740 0.008 0.000 0.265 57 N C 1.511 177.025 175.510 0.007 0.000 1.184 57 N CA 0.355 53.404 53.050 -0.001 0.000 0.943 57 N CB 1.496 39.980 38.487 -0.005 0.000 1.080 57 N HN 0.011 nan 8.380 nan 0.000 0.477 58 A N 4.851 127.683 122.820 0.021 0.000 1.972 58 A HA -0.180 4.145 4.320 0.008 0.000 0.219 58 A C 1.830 179.446 177.584 0.053 0.000 1.169 58 A CA 1.114 53.171 52.037 0.033 0.000 0.635 58 A CB -0.191 18.830 19.000 0.035 0.000 0.810 58 A HN 0.779 nan 8.150 nan 0.000 0.446 59 N N 0.118 118.857 118.700 0.065 0.000 2.142 59 N HA -0.101 4.644 4.740 0.008 0.000 0.186 59 N C 1.742 177.322 175.510 0.116 0.000 1.023 59 N CA 1.519 54.636 53.050 0.112 0.000 0.852 59 N CB -0.504 38.066 38.487 0.139 0.000 0.998 59 N HN 0.275 nan 8.380 nan 0.000 0.424 60 V N 2.005 121.930 119.914 0.018 0.000 2.295 60 V HA -0.206 3.918 4.120 0.008 0.000 0.246 60 V C 2.515 178.593 176.094 -0.027 0.000 1.049 60 V CA 1.800 64.023 62.300 -0.128 0.000 1.024 60 V CB -0.919 30.777 31.823 -0.211 0.000 0.648 60 V HN 0.277 nan 8.190 nan 0.000 0.447 61 A N 0.076 122.899 122.820 0.004 0.000 1.865 61 A HA -0.209 4.116 4.320 0.008 0.000 0.217 61 A C 2.467 180.091 177.584 0.067 0.000 1.191 61 A CA 2.448 54.501 52.037 0.026 0.000 0.623 61 A CB -1.045 17.971 19.000 0.026 0.000 0.826 61 A HN 0.602 nan 8.150 nan 0.000 0.444 62 A N -1.361 121.516 122.820 0.094 0.000 1.892 62 A HA -0.292 4.033 4.320 0.008 0.000 0.218 62 A C 2.182 179.861 177.584 0.158 0.000 1.188 62 A CA 1.986 54.096 52.037 0.121 0.000 0.631 62 A CB -1.041 18.034 19.000 0.125 0.000 0.822 62 A HN 0.791 nan 8.150 nan 0.000 0.447 63 H N -0.497 118.645 119.070 0.120 0.000 2.428 63 H HA -0.060 4.499 4.556 0.006 0.000 0.296 63 H C 2.233 177.633 175.328 0.121 0.000 1.062 63 H CA 1.391 57.540 56.048 0.167 0.000 1.350 63 H CB -0.282 29.659 29.762 0.298 0.000 1.403 63 H HN 0.437 nan 8.280 nan 0.000 0.533 64 G N 1.119 109.941 108.800 0.036 0.000 2.418 64 G HA2 -0.202 3.763 3.960 0.008 0.000 0.217 64 G HA3 -0.202 3.763 3.960 0.008 0.000 0.217 64 G C 1.897 176.775 174.900 -0.036 0.000 1.158 64 G CA 0.805 45.889 45.100 -0.025 0.000 0.771 64 G HN 0.390 nan 8.290 nan 0.000 0.545 65 I N 0.288 120.877 120.570 0.031 0.000 2.315 65 I HA -0.124 4.050 4.170 0.008 0.000 0.248 65 I C 2.742 178.947 176.117 0.147 0.000 1.117 65 I CA 1.084 62.445 61.300 0.102 0.000 1.404 65 I CB -0.085 38.022 38.000 0.177 0.000 1.071 65 I HN 0.104 nan 8.210 nan 0.000 0.419 66 K N 0.186 120.635 120.400 0.082 0.000 2.147 66 K HA -0.111 4.214 4.320 0.008 0.000 0.205 66 K C 2.055 178.656 176.600 0.002 0.000 1.049 66 K CA 1.007 57.344 56.287 0.082 0.000 0.936 66 K CB -0.126 32.393 32.500 0.031 0.000 0.722 66 K HN 0.162 nan 8.250 nan 0.000 0.446 67 V N 1.294 121.123 119.914 -0.142 0.000 2.343 67 V HA -0.227 3.897 4.120 0.008 0.000 0.247 67 V C 2.073 178.129 176.094 -0.063 0.000 1.051 67 V CA 1.395 63.628 62.300 -0.112 0.000 1.036 67 V CB -0.290 31.456 31.823 -0.128 0.000 0.654 67 V HN 0.200 nan 8.190 nan 0.000 0.451 68 L N -0.572 120.562 121.223 -0.149 0.000 2.056 68 L HA -0.124 4.221 4.340 0.008 0.000 0.207 68 L C 2.339 178.957 176.870 -0.420 0.000 1.078 68 L CA 1.912 56.529 54.840 -0.372 0.000 0.749 68 L CB -1.268 40.369 42.059 -0.703 0.000 0.901 68 L HN 0.409 nan 8.230 nan 0.000 0.433 69 H N -1.575 117.405 119.070 -0.150 0.000 2.421 69 H HA -0.072 4.489 4.556 0.008 0.000 0.298 69 H C 2.109 177.473 175.328 0.061 0.000 1.087 69 H CA 1.274 57.342 56.048 0.033 0.000 1.330 69 H CB -0.227 29.600 29.762 0.109 0.000 1.388 69 H HN 0.381 nan 8.280 nan 0.000 0.526 70 G N 0.094 108.991 108.800 0.161 0.000 2.394 70 G HA2 -0.157 3.808 3.960 0.008 0.000 0.215 70 G HA3 -0.157 3.808 3.960 0.008 0.000 0.215 70 G C 1.535 176.588 174.900 0.255 0.000 1.165 70 G CA 0.426 45.648 45.100 0.203 0.000 0.784 70 G HN 0.279 nan 8.290 nan 0.000 0.535 71 L N 0.583 121.913 121.223 0.178 0.000 2.201 71 L HA -0.056 4.288 4.340 0.008 0.000 0.212 71 L C 2.503 179.449 176.870 0.126 0.000 1.105 71 L CA 1.122 56.111 54.840 0.248 0.000 0.775 71 L CB -0.335 41.938 42.059 0.356 0.000 0.913 71 L HN 0.234 nan 8.230 nan 0.000 0.440 72 D N 0.781 121.203 120.400 0.036 0.000 2.117 72 D HA -0.243 4.402 4.640 0.008 0.000 0.197 72 D C 2.226 178.499 176.300 -0.045 0.000 0.987 72 D CA 1.172 55.138 54.000 -0.058 0.000 0.829 72 D CB 0.093 40.987 40.800 0.157 0.000 0.961 72 D HN 0.198 nan 8.370 nan 0.000 0.460 73 R N -0.053 120.465 120.500 0.030 0.000 2.091 73 R HA -0.122 4.223 4.340 0.008 0.000 0.238 73 R C 2.387 178.635 176.300 -0.086 0.000 1.136 73 R CA 1.714 57.790 56.100 -0.040 0.000 0.959 73 R CB -0.573 29.681 30.300 -0.078 0.000 0.856 73 R HN 0.213 nan 8.270 nan 0.000 0.437 74 G N -0.226 108.599 108.800 0.040 0.000 2.422 74 G HA2 -0.173 3.791 3.960 0.008 0.000 0.218 74 G HA3 -0.173 3.791 3.960 0.008 0.000 0.218 74 G C 1.377 176.343 174.900 0.110 0.000 1.140 74 G CA 0.688 45.889 45.100 0.167 0.000 0.775 74 G HN 0.229 nan 8.290 nan 0.000 0.545 75 V N 0.500 120.335 119.914 -0.132 0.000 2.490 75 V HA -0.101 4.024 4.120 0.008 0.000 0.250 75 V C 2.432 178.357 176.094 -0.282 0.000 1.061 75 V CA 1.831 63.853 62.300 -0.464 0.000 1.064 75 V CB -0.257 31.104 31.823 -0.771 0.000 0.670 75 V HN 0.367 nan 8.190 nan 0.000 0.461 76 K N 0.416 120.711 120.400 -0.176 0.000 2.444 76 K HA 0.119 4.443 4.320 0.008 0.000 0.193 76 K C 0.146 176.684 176.600 -0.102 0.000 1.024 76 K CA 0.201 56.412 56.287 -0.126 0.000 1.077 76 K CB 0.128 32.577 32.500 -0.086 0.000 0.833 76 K HN 0.395 nan 8.250 nan 0.000 0.517 77 N N 0.509 119.150 118.700 -0.099 0.000 2.636 77 N HA 0.136 4.880 4.740 0.008 0.000 0.287 77 N C 0.249 175.739 175.510 -0.033 0.000 1.817 77 N CA -0.006 53.004 53.050 -0.067 0.000 0.842 77 N CB 0.631 39.071 38.487 -0.078 0.000 1.353 77 N HN 0.038 nan 8.380 nan 0.000 0.500 78 M N -0.493 119.053 119.600 -0.089 0.000 2.446 78 M HA -0.055 4.430 4.480 0.008 0.000 0.263 78 M C 0.214 176.587 176.300 0.121 0.000 1.066 78 M CA 1.393 56.626 55.300 -0.111 0.000 1.087 78 M CB 0.068 32.352 32.600 -0.525 0.000 1.406 78 M HN 0.043 nan 8.290 nan 0.000 0.459 79 D N -0.505 119.958 120.400 0.105 0.000 2.369 79 D HA 0.059 4.704 4.640 0.008 0.000 0.211 79 D C 0.115 176.489 176.300 0.123 0.000 1.077 79 D CA 0.365 54.473 54.000 0.180 0.000 0.842 79 D CB 0.096 40.971 40.800 0.125 0.000 0.947 79 D HN 0.255 nan 8.370 nan 0.000 0.509 80 N N 0.650 119.403 118.700 0.088 0.000 2.636 80 N HA 0.163 4.908 4.740 0.008 0.000 0.287 80 N C 0.789 176.320 175.510 0.035 0.000 1.817 80 N CA -0.047 53.033 53.050 0.050 0.000 0.842 80 N CB 0.201 38.696 38.487 0.012 0.000 1.353 80 N HN -0.106 nan 8.380 nan 0.000 0.500 81 I N -0.027 120.600 120.570 0.095 0.000 2.202 81 I HA -0.155 4.020 4.170 0.008 0.000 0.242 81 I C 2.335 178.521 176.117 0.115 0.000 1.091 81 I CA 1.244 62.614 61.300 0.117 0.000 1.368 81 I CB -0.190 37.939 38.000 0.215 0.000 1.058 81 I HN 0.353 nan 8.210 nan 0.000 0.410 82 A N 0.882 123.756 122.820 0.091 0.000 1.917 82 A HA -0.254 4.071 4.320 0.008 0.000 0.219 82 A C 2.492 180.103 177.584 0.045 0.000 1.182 82 A CA 2.247 54.325 52.037 0.069 0.000 0.633 82 A CB -0.881 18.141 19.000 0.037 0.000 0.819 82 A HN 0.470 nan 8.150 nan 0.000 0.448 83 A N -1.544 121.284 122.820 0.012 0.000 1.968 83 A HA 0.010 4.334 4.320 0.008 0.000 0.217 83 A C 2.199 179.747 177.584 -0.059 0.000 1.169 83 A CA 1.962 53.991 52.037 -0.014 0.000 0.638 83 A CB -1.011 17.980 19.000 -0.016 0.000 0.812 83 A HN 0.422 nan 8.150 nan 0.000 0.446 84 T N -1.394 113.081 114.554 -0.132 0.000 2.962 84 T HA -0.085 4.270 4.350 0.008 0.000 0.270 84 T C 0.928 175.375 174.700 -0.421 0.000 1.088 84 T CA 1.322 63.235 62.100 -0.313 0.000 1.127 84 T CB -0.366 68.215 68.868 -0.478 0.000 0.883 84 T HN 0.660 nan 8.240 nan 0.000 0.493 85 Y N -0.139 120.137 120.300 -0.039 0.000 2.531 85 Y HA 0.537 5.095 4.550 0.013 0.000 0.249 85 Y C 2.155 178.030 175.900 -0.042 0.000 1.168 85 Y CA -0.500 57.567 58.100 -0.054 0.000 1.226 85 Y CB -0.057 38.338 38.460 -0.109 0.000 1.177 85 Y HN 0.134 nan 8.280 nan 0.000 0.527 86 A N 1.108 123.973 122.820 0.075 0.000 1.892 86 A HA -0.294 4.031 4.320 0.008 0.000 0.218 86 A C 2.146 179.764 177.584 0.056 0.000 1.188 86 A CA 2.382 54.449 52.037 0.050 0.000 0.631 86 A CB -0.704 18.310 19.000 0.024 0.000 0.822 86 A HN 0.585 nan 8.150 nan 0.000 0.447 87 D N 0.358 120.790 120.400 0.053 0.000 2.092 87 D HA -0.196 4.449 4.640 0.008 0.000 0.193 87 D C 1.933 178.291 176.300 0.096 0.000 0.994 87 D CA 1.657 55.691 54.000 0.057 0.000 0.828 87 D CB -0.872 39.954 40.800 0.043 0.000 0.963 87 D HN 0.473 nan 8.370 nan 0.000 0.450 88 L N 0.491 121.802 121.223 0.146 0.000 2.083 88 L HA -0.157 4.188 4.340 0.008 0.000 0.209 88 L C 2.986 180.004 176.870 0.247 0.000 1.083 88 L CA 1.181 56.163 54.840 0.236 0.000 0.752 88 L CB -0.530 41.685 42.059 0.260 0.000 0.899 88 L HN 0.128 nan 8.230 nan 0.000 0.433 89 S N -0.640 115.129 115.700 0.114 0.000 2.348 89 S HA -0.203 4.271 4.470 0.008 0.000 0.221 89 S C 2.012 176.673 174.600 0.101 0.000 1.033 89 S CA 2.133 60.368 58.200 0.058 0.000 1.010 89 S CB -0.218 62.986 63.200 0.007 0.000 0.891 89 S HN 0.424 nan 8.310 nan 0.000 0.442 90 T N 2.756 117.354 114.554 0.074 0.000 2.720 90 T HA -0.093 4.262 4.350 0.008 0.000 0.268 90 T C 1.716 176.440 174.700 0.040 0.000 1.037 90 T CA 1.475 63.606 62.100 0.051 0.000 1.144 90 T CB -0.541 68.347 68.868 0.034 0.000 0.864 90 T HN 0.350 nan 8.240 nan 0.000 0.444 91 L N 0.587 121.842 121.223 0.052 0.000 1.994 91 L HA -0.104 4.241 4.340 0.008 0.000 0.208 91 L C 2.221 179.046 176.870 -0.075 0.000 1.071 91 L CA 1.997 56.823 54.840 -0.023 0.000 0.745 91 L CB -0.600 41.437 42.059 -0.037 0.000 0.892 91 L HN 0.271 nan 8.230 nan 0.000 0.431 92 H N -1.670 117.421 119.070 0.036 0.000 2.428 92 H HA -0.037 4.525 4.556 0.009 0.000 0.296 92 H C 2.392 177.737 175.328 0.028 0.000 1.062 92 H CA 1.282 57.365 56.048 0.059 0.000 1.350 92 H CB -0.106 29.802 29.762 0.243 0.000 1.403 92 H HN 0.468 nan 8.280 nan 0.000 0.533 93 S N 0.102 115.898 115.700 0.160 0.000 2.309 93 S HA -0.155 4.320 4.470 0.008 0.000 0.206 93 S C 2.193 176.802 174.600 0.016 0.000 1.028 93 S CA 1.276 59.542 58.200 0.111 0.000 0.972 93 S CB -0.118 63.150 63.200 0.112 0.000 0.961 93 S HN 0.369 nan 8.310 nan 0.000 0.449 94 E N 0.979 121.173 120.200 -0.011 0.000 2.106 94 E HA -0.043 4.312 4.350 0.008 0.000 0.192 94 E C 1.966 178.419 176.600 -0.246 0.000 0.984 94 E CA 1.424 57.796 56.400 -0.047 0.000 0.806 94 E CB -0.184 29.517 29.700 0.001 0.000 0.750 94 E HN 0.587 nan 8.360 nan 0.000 0.458 95 K N -1.212 119.024 120.400 -0.273 0.000 2.348 95 K HA 0.065 4.389 4.320 0.008 0.000 0.194 95 K C 1.002 177.339 176.600 -0.438 0.000 1.052 95 K CA 0.151 56.245 56.287 -0.322 0.000 1.004 95 K CB 0.298 32.700 32.500 -0.163 0.000 0.873 95 K HN 0.107 nan 8.250 nan 0.000 0.523 96 L N 0.370 121.350 121.223 -0.405 0.000 2.575 96 L HA 0.156 4.500 4.340 0.008 0.000 0.228 96 L C -0.212 176.575 176.870 -0.138 0.000 1.075 96 L CA 0.672 55.353 54.840 -0.266 0.000 0.867 96 L CB -0.058 41.860 42.059 -0.235 0.000 1.097 96 L HN 0.235 nan 8.230 nan 0.000 0.485 97 H N -1.334 117.761 119.070 0.042 0.000 2.819 97 H HA -0.098 4.461 4.556 0.006 0.000 0.315 97 H C -0.145 175.253 175.328 0.116 0.000 1.242 97 H CA 0.243 56.336 56.048 0.076 0.000 1.157 97 H CB -2.131 27.675 29.762 0.074 0.000 1.451 97 H HN -0.025 nan 8.280 nan 0.000 0.430 98 V N 1.375 121.325 119.914 0.060 0.000 2.432 98 V HA 0.039 4.164 4.120 0.008 0.000 0.271 98 V C 1.206 177.264 176.094 -0.061 0.000 1.046 98 V CA -0.426 61.767 62.300 -0.179 0.000 0.945 98 V CB 1.769 33.359 31.823 -0.388 0.000 0.992 98 V HN 0.348 nan 8.190 nan 0.000 0.471 99 D N 7.849 128.244 120.400 -0.008 0.000 2.455 99 D HA 0.040 4.685 4.640 0.008 0.000 0.241 99 D C -1.286 174.964 176.300 -0.082 0.000 1.138 99 D CA -1.116 52.892 54.000 0.012 0.000 0.877 99 D CB 1.953 42.788 40.800 0.058 0.000 1.187 99 D HN 0.293 nan 8.370 nan 0.000 0.451 100 P HA -0.146 nan 4.420 nan 0.000 0.222 100 P C 0.804 178.144 177.300 0.066 0.000 1.147 100 P CA 0.917 64.097 63.100 0.134 0.000 0.790 100 P CB 0.321 32.113 31.700 0.153 0.000 0.780 101 D N -0.227 120.178 120.400 0.007 0.000 2.219 101 D HA -0.131 4.513 4.640 0.008 0.000 0.205 101 D C 1.612 177.880 176.300 -0.053 0.000 0.970 101 D CA 0.793 54.795 54.000 0.004 0.000 0.851 101 D CB -0.409 40.403 40.800 0.020 0.000 0.943 101 D HN -0.094 nan 8.370 nan 0.000 0.488 102 N N -0.428 118.183 118.700 -0.149 0.000 2.272 102 N HA -0.144 4.600 4.740 0.008 0.000 0.185 102 N C 1.158 176.486 175.510 -0.303 0.000 1.014 102 N CA 0.628 53.538 53.050 -0.233 0.000 0.870 102 N CB -0.316 37.978 38.487 -0.322 0.000 0.975 102 N HN 0.296 nan 8.380 nan 0.000 0.433 103 F N 1.102 121.021 119.950 -0.052 0.000 2.206 103 F HA 0.051 4.577 4.527 -0.001 0.000 0.298 103 F C 2.256 178.004 175.800 -0.087 0.000 1.090 103 F CA 0.695 58.643 58.000 -0.088 0.000 1.323 103 F CB -0.255 38.670 39.000 -0.125 0.000 1.028 103 F HN -0.049 nan 8.300 nan 0.000 0.492 104 K N 1.010 121.454 120.400 0.073 0.000 2.025 104 K HA -0.106 4.219 4.320 0.008 0.000 0.207 104 K C 2.075 178.650 176.600 -0.041 0.000 1.049 104 K CA 1.223 57.517 56.287 0.012 0.000 0.933 104 K CB -0.630 31.868 32.500 -0.004 0.000 0.714 104 K HN 0.280 nan 8.250 nan 0.000 0.438 105 L N 0.828 121.974 121.223 -0.128 0.000 2.017 105 L HA -0.213 4.131 4.340 0.008 0.000 0.208 105 L C 2.611 179.448 176.870 -0.056 0.000 1.073 105 L CA 0.766 55.451 54.840 -0.257 0.000 0.745 105 L CB -0.628 41.097 42.059 -0.556 0.000 0.894 105 L HN 0.155 nan 8.230 nan 0.000 0.432 106 L N -0.646 120.567 121.223 -0.016 0.000 2.131 106 L HA -0.174 4.170 4.340 0.008 0.000 0.210 106 L C 2.676 179.583 176.870 0.062 0.000 1.092 106 L CA 1.790 56.658 54.840 0.046 0.000 0.759 106 L CB -0.563 41.534 42.059 0.063 0.000 0.903 106 L HN 0.154 nan 8.230 nan 0.000 0.435 107 S N -0.743 114.986 115.700 0.048 0.000 2.368 107 S HA -0.197 4.277 4.470 0.008 0.000 0.225 107 S C 1.715 176.362 174.600 0.079 0.000 1.030 107 S CA 1.546 59.769 58.200 0.039 0.000 0.999 107 S CB -0.427 62.774 63.200 0.001 0.000 0.844 107 S HN 0.607 nan 8.310 nan 0.000 0.459 108 D N 0.482 120.931 120.400 0.082 0.000 2.178 108 D HA -0.030 4.615 4.640 0.008 0.000 0.202 108 D C 2.007 178.383 176.300 0.128 0.000 0.974 108 D CA 0.893 54.963 54.000 0.117 0.000 0.841 108 D CB -0.500 40.373 40.800 0.122 0.000 0.953 108 D HN 0.445 nan 8.370 nan 0.000 0.478 109 C N 0.259 119.631 119.300 0.119 0.000 2.450 109 C HA 0.071 4.536 4.460 0.008 0.000 0.279 109 C C 2.786 177.814 174.990 0.064 0.000 1.335 109 C CA -0.262 58.808 59.018 0.086 0.000 1.749 109 C CB -0.776 27.013 27.740 0.080 0.000 1.963 109 C HN 0.330 nan 8.230 nan 0.000 0.501 110 I N 0.918 121.547 120.570 0.099 0.000 2.202 110 I HA -0.180 3.995 4.170 0.008 0.000 0.242 110 I C 2.568 178.777 176.117 0.154 0.000 1.091 110 I CA 1.555 62.930 61.300 0.125 0.000 1.368 110 I CB -0.892 37.225 38.000 0.195 0.000 1.058 110 I HN 0.285 nan 8.210 nan 0.000 0.410 111 T N 1.319 116.024 114.554 0.252 0.000 2.652 111 T HA -0.164 4.190 4.350 0.008 0.000 0.267 111 T C 1.940 176.619 174.700 -0.036 0.000 1.039 111 T CA 1.550 63.805 62.100 0.258 0.000 1.153 111 T CB -0.305 68.769 68.868 0.343 0.000 0.863 111 T HN 0.231 nan 8.240 nan 0.000 0.428 112 I N 0.539 121.110 120.570 0.002 0.000 2.286 112 I HA -0.127 4.047 4.170 0.008 0.000 0.248 112 I C 2.385 178.419 176.117 -0.138 0.000 1.115 112 I CA 0.766 62.030 61.300 -0.061 0.000 1.392 112 I CB -0.208 37.789 38.000 -0.004 0.000 1.065 112 I HN 0.097 nan 8.210 nan 0.000 0.418 113 V N 0.306 120.150 119.914 -0.116 0.000 2.379 113 V HA -0.231 3.893 4.120 0.008 0.000 0.245 113 V C 2.278 178.234 176.094 -0.231 0.000 1.044 113 V CA 1.285 63.502 62.300 -0.137 0.000 1.036 113 V CB -0.324 31.446 31.823 -0.088 0.000 0.664 113 V HN 0.328 nan 8.190 nan 0.000 0.453 114 L N 0.858 121.892 121.223 -0.315 0.000 2.083 114 L HA -0.064 4.280 4.340 0.008 0.000 0.209 114 L C 2.445 178.905 176.870 -0.684 0.000 1.083 114 L CA 2.278 56.829 54.840 -0.481 0.000 0.752 114 L CB -0.984 40.692 42.059 -0.639 0.000 0.899 114 L HN 0.244 nan 8.230 nan 0.000 0.433 115 A N -0.614 121.689 122.820 -0.862 0.000 1.902 115 A HA -0.121 4.204 4.320 0.008 0.000 0.217 115 A C 2.427 179.778 177.584 -0.388 0.000 1.181 115 A CA 1.768 53.274 52.037 -0.885 0.000 0.623 115 A CB -1.090 17.564 19.000 -0.576 0.000 0.818 115 A HN 0.526 nan 8.150 nan 0.000 0.443 116 A N -0.702 121.952 122.820 -0.277 0.000 2.015 116 A HA -0.105 4.220 4.320 0.008 0.000 0.219 116 A C 2.114 179.598 177.584 -0.166 0.000 1.163 116 A CA 1.828 53.759 52.037 -0.178 0.000 0.646 116 A CB -0.329 18.590 19.000 -0.134 0.000 0.806 116 A HN 0.549 nan 8.150 nan 0.000 0.448 117 K N -0.915 119.369 120.400 -0.193 0.000 2.098 117 K HA 0.100 4.424 4.320 0.008 0.000 0.203 117 K C 1.791 178.314 176.600 -0.129 0.000 1.051 117 K CA 1.028 57.227 56.287 -0.148 0.000 0.957 117 K CB -0.151 32.261 32.500 -0.147 0.000 0.738 117 K HN 0.465 nan 8.250 nan 0.000 0.447 118 M N 0.528 120.035 119.600 -0.155 0.000 2.558 118 M HA 0.046 4.531 4.480 0.008 0.000 0.255 118 M C 1.173 177.454 176.300 -0.032 0.000 1.113 118 M CA 0.639 55.898 55.300 -0.069 0.000 1.097 118 M CB -0.013 32.574 32.600 -0.023 0.000 1.426 118 M HN 0.427 nan 8.290 nan 0.000 0.488 119 G N 0.918 109.666 108.800 -0.087 0.000 2.634 119 G HA2 -0.347 3.618 3.960 0.008 0.000 0.309 119 G HA3 -0.347 3.618 3.960 0.008 0.000 0.309 119 G C 0.382 175.261 174.900 -0.036 0.000 1.265 119 G CA 0.614 45.636 45.100 -0.130 0.000 0.998 119 G HN 0.511 nan 8.290 nan 0.000 0.551 120 H N 0.915 120.014 119.070 0.048 0.000 2.543 120 H HA 0.138 4.698 4.556 0.007 0.000 0.286 120 H C 2.777 178.145 175.328 0.067 0.000 1.037 120 H CA 1.671 57.753 56.048 0.056 0.000 1.250 120 H CB -0.681 29.101 29.762 0.033 0.000 1.373 120 H HN 0.702 nan 8.280 nan 0.000 0.580 121 A N 0.262 123.184 122.820 0.171 0.000 2.206 121 A HA -0.066 4.258 4.320 0.008 0.000 0.211 121 A C 0.850 178.532 177.584 0.164 0.000 1.158 121 A CA -0.127 51.990 52.037 0.134 0.000 0.761 121 A CB -0.650 18.411 19.000 0.102 0.000 0.801 121 A HN 0.190 nan 8.150 nan 0.000 0.473 122 F N 2.923 122.877 119.950 0.006 0.000 2.606 122 F HA 0.240 4.769 4.527 0.004 0.000 0.347 122 F C 1.213 177.027 175.800 0.022 0.000 1.207 122 F CA -0.465 57.527 58.000 -0.013 0.000 1.306 122 F CB -0.567 38.409 39.000 -0.040 0.000 1.657 122 F HN 0.152 nan 8.300 nan 0.000 0.606 123 T N -0.470 114.040 114.554 -0.074 0.000 2.734 123 T HA 0.298 4.652 4.350 0.008 0.000 0.314 123 T C 1.586 176.166 174.700 -0.199 0.000 1.057 123 T CA -0.166 61.884 62.100 -0.083 0.000 1.047 123 T CB 1.178 70.016 68.868 -0.051 0.000 0.991 123 T HN 0.444 nan 8.240 nan 0.000 0.540 124 A N 0.211 122.969 122.820 -0.103 0.000 1.917 124 A HA -0.139 4.185 4.320 0.008 0.000 0.219 124 A C 2.344 179.856 177.584 -0.121 0.000 1.182 124 A CA 2.093 54.070 52.037 -0.099 0.000 0.633 124 A CB -1.220 17.758 19.000 -0.036 0.000 0.819 124 A HN 1.052 nan 8.150 nan 0.000 0.448 125 E N -0.953 119.192 120.200 -0.092 0.000 2.077 125 E HA -0.163 4.192 4.350 0.008 0.000 0.193 125 E C 1.960 178.501 176.600 -0.097 0.000 0.989 125 E CA 1.648 58.010 56.400 -0.064 0.000 0.800 125 E CB -0.154 29.524 29.700 -0.036 0.000 0.746 125 E HN 0.563 nan 8.360 nan 0.000 0.452 126 T N 0.685 115.129 114.554 -0.184 0.000 2.788 126 T HA -0.202 4.153 4.350 0.008 0.000 0.268 126 T C 1.788 176.265 174.700 -0.372 0.000 1.044 126 T CA 1.399 63.353 62.100 -0.242 0.000 1.139 126 T CB -0.195 68.489 68.868 -0.308 0.000 0.867 126 T HN 0.280 nan 8.240 nan 0.000 0.454 127 Q N 0.433 119.852 119.800 -0.635 0.000 2.084 127 Q HA -0.095 4.249 4.340 0.008 0.000 0.202 127 Q C 2.535 178.510 176.000 -0.041 0.000 0.978 127 Q CA 1.649 57.141 55.803 -0.519 0.000 0.844 127 Q CB -0.499 27.997 28.738 -0.403 0.000 0.898 127 Q HN 0.571 nan 8.270 nan 0.000 0.426 128 G N 0.331 109.110 108.800 -0.035 0.000 2.421 128 G HA2 -0.259 3.706 3.960 0.008 0.000 0.216 128 G HA3 -0.259 3.706 3.960 0.008 0.000 0.216 128 G C 1.445 176.421 174.900 0.128 0.000 1.171 128 G CA 0.931 46.062 45.100 0.050 0.000 0.775 128 G HN 0.498 nan 8.290 nan 0.000 0.543 129 A N 0.046 122.953 122.820 0.146 0.000 1.930 129 A HA 0.144 4.469 4.320 0.008 0.000 0.217 129 A C 2.193 179.987 177.584 0.349 0.000 1.175 129 A CA 1.357 53.540 52.037 0.243 0.000 0.627 129 A CB -0.507 18.610 19.000 0.194 0.000 0.815 129 A HN 0.385 nan 8.150 nan 0.000 0.443 130 F N 0.499 120.554 119.950 0.175 0.000 2.134 130 F HA -0.213 4.320 4.527 0.010 0.000 0.299 130 F C 2.639 178.624 175.800 0.308 0.000 1.097 130 F CA 2.017 60.183 58.000 0.277 0.000 1.264 130 F CB -0.083 39.084 39.000 0.277 0.000 1.001 130 F HN 0.270 nan 8.300 nan 0.000 0.479 131 Q N 0.058 119.999 119.800 0.235 0.000 2.167 131 Q HA -0.240 4.104 4.340 0.008 0.000 0.202 131 Q C 2.189 178.234 176.000 0.075 0.000 0.970 131 Q CA 1.534 57.400 55.803 0.105 0.000 0.855 131 Q CB -0.229 28.591 28.738 0.138 0.000 0.911 131 Q HN 0.421 nan 8.270 nan 0.000 0.438 132 K N 0.316 120.808 120.400 0.155 0.000 2.057 132 K HA -0.168 4.157 4.320 0.008 0.000 0.206 132 K C 1.891 178.652 176.600 0.268 0.000 1.050 132 K CA 0.933 57.314 56.287 0.157 0.000 0.935 132 K CB -0.130 32.479 32.500 0.181 0.000 0.715 132 K HN 0.084 nan 8.250 nan 0.000 0.439 133 F N 1.889 121.984 119.950 0.242 0.000 2.102 133 F HA -0.145 4.389 4.527 0.012 0.000 0.298 133 F C 1.660 177.472 175.800 0.020 0.000 1.105 133 F CA 1.350 59.489 58.000 0.233 0.000 1.239 133 F CB -0.262 38.777 39.000 0.065 0.000 0.991 133 F HN -0.041 nan 8.300 nan 0.000 0.474 134 L N -0.173 120.888 121.223 -0.271 0.000 2.083 134 L HA -0.179 4.166 4.340 0.008 0.000 0.209 134 L C 2.782 179.481 176.870 -0.284 0.000 1.083 134 L CA 1.056 55.657 54.840 -0.398 0.000 0.752 134 L CB -1.328 40.536 42.059 -0.325 0.000 0.899 134 L HN 0.270 nan 8.230 nan 0.000 0.433 135 A N -0.002 122.725 122.820 -0.155 0.000 1.877 135 A HA -0.158 4.167 4.320 0.008 0.000 0.216 135 A C 2.325 179.825 177.584 -0.140 0.000 1.186 135 A CA 1.885 53.855 52.037 -0.112 0.000 0.620 135 A CB -0.815 18.151 19.000 -0.056 0.000 0.822 135 A HN 0.197 nan 8.150 nan 0.000 0.443 136 V N -0.388 119.451 119.914 -0.125 0.000 2.343 136 V HA -0.217 3.907 4.120 0.008 0.000 0.247 136 V C 2.548 178.525 176.094 -0.196 0.000 1.051 136 V CA 1.924 64.164 62.300 -0.100 0.000 1.036 136 V CB -0.789 31.065 31.823 0.052 0.000 0.654 136 V HN 0.368 nan 8.190 nan 0.000 0.451 137 V N -0.460 119.228 119.914 -0.377 0.000 2.427 137 V HA -0.198 3.927 4.120 0.008 0.000 0.248 137 V C 2.425 178.211 176.094 -0.513 0.000 1.051 137 V CA 1.699 63.676 62.300 -0.538 0.000 1.048 137 V CB -0.328 31.025 31.823 -0.783 0.000 0.666 137 V HN 0.408 nan 8.190 nan 0.000 0.456 138 V N -0.219 119.465 119.914 -0.384 0.000 2.407 138 V HA -0.229 3.896 4.120 0.008 0.000 0.248 138 V C 2.558 178.496 176.094 -0.259 0.000 1.055 138 V CA 2.272 64.381 62.300 -0.318 0.000 1.049 138 V CB -0.444 31.288 31.823 -0.152 0.000 0.662 138 V HN 0.564 nan 8.190 nan 0.000 0.455 139 S N 0.082 115.669 115.700 -0.189 0.000 2.382 139 S HA -0.140 4.335 4.470 0.008 0.000 0.228 139 S C 2.172 176.688 174.600 -0.140 0.000 1.027 139 S CA 1.368 59.492 58.200 -0.126 0.000 0.991 139 S CB -0.372 62.774 63.200 -0.090 0.000 0.823 139 S HN 0.663 nan 8.310 nan 0.000 0.469 140 A N 0.960 123.675 122.820 -0.174 0.000 1.929 140 A HA 0.119 4.444 4.320 0.008 0.000 0.216 140 A C 2.031 179.489 177.584 -0.210 0.000 1.176 140 A CA 0.894 52.852 52.037 -0.131 0.000 0.628 140 A CB -0.492 18.482 19.000 -0.045 0.000 0.816 140 A HN 0.449 nan 8.150 nan 0.000 0.444 141 L N -1.032 119.935 121.223 -0.428 0.000 2.240 141 L HA 0.026 4.371 4.340 0.008 0.000 0.211 141 L C 2.024 178.635 176.870 -0.433 0.000 1.106 141 L CA 0.741 55.210 54.840 -0.618 0.000 0.793 141 L CB -0.120 41.171 42.059 -1.280 0.000 0.927 141 L HN 0.471 nan 8.230 nan 0.000 0.446 142 G N -0.805 107.839 108.800 -0.260 0.000 3.814 142 G HA2 0.086 4.051 3.960 0.008 0.000 0.293 142 G HA3 0.086 4.051 3.960 0.008 0.000 0.293 142 G C 0.838 175.733 174.900 -0.007 0.000 1.243 142 G CA -0.191 44.904 45.100 -0.008 0.000 1.053 142 G HN 0.124 nan 8.290 nan 0.000 0.562 143 K N -0.816 119.565 120.400 -0.032 0.000 2.378 143 K HA 0.169 4.493 4.320 0.008 0.000 0.222 143 K C 0.867 177.473 176.600 0.009 0.000 1.178 143 K CA -0.284 55.996 56.287 -0.012 0.000 0.827 143 K CB 0.174 32.659 32.500 -0.026 0.000 1.412 143 K HN 0.135 nan 8.250 nan 0.000 0.443 144 Q N 0.000 119.804 119.800 0.007 0.000 2.315 144 Q HA 0.000 4.345 4.340 0.008 0.000 0.214 144 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 144 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 144 Q HN 0.000 nan 8.270 nan 0.000 0.481