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 1tza_1_A DATA FIRST_RESID 3 DATA SEQUENCE ALDNSIRVEV KTEYIEQQSS PEDEKYLFSY TITIINLGEQ AAKLETRHWI DATA SEQUENCE ITDANGKTSE VQGAGVVGET PTIPPNTAYQ YTSGTVLDTP FGIXYGTYGX DATA SEQUENCE VSESGEHFNA IIKPFRLATP GLLHLEHHHH HH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.474 177.584 -0.184 0.000 1.274 3 A CA 0.000 51.973 52.037 -0.106 0.000 0.836 3 A CB 0.000 18.932 19.000 -0.113 0.000 0.831 4 L N 1.643 122.648 121.223 -0.364 0.000 2.612 4 L HA 0.106 4.446 4.340 -0.000 0.000 0.230 4 L C 0.857 177.466 176.870 -0.435 0.000 1.140 4 L CA 0.535 55.006 54.840 -0.615 0.000 0.896 4 L CB -0.371 40.859 42.059 -1.380 0.000 1.065 4 L HN 0.471 nan 8.230 nan 0.000 0.447 5 D N 0.179 120.503 120.400 -0.127 0.000 2.221 5 D HA -0.175 4.465 4.640 -0.000 0.000 0.204 5 D C 1.697 178.051 176.300 0.091 0.000 0.982 5 D CA 0.973 55.032 54.000 0.098 0.000 0.857 5 D CB 0.005 40.853 40.800 0.081 0.000 0.934 5 D HN 0.248 nan 8.370 nan 0.000 0.475 6 N N -0.496 118.215 118.700 0.018 0.000 2.325 6 N HA -0.025 4.715 4.740 -0.000 0.000 0.182 6 N C 1.424 176.958 175.510 0.039 0.000 1.088 6 N CA 0.396 53.465 53.050 0.032 0.000 0.879 6 N CB 0.241 38.732 38.487 0.008 0.000 0.983 6 N HN 0.164 nan 8.380 nan 0.000 0.471 7 S N 0.268 115.976 115.700 0.012 0.000 2.440 7 S HA -0.012 4.458 4.470 -0.000 0.000 0.238 7 S C 0.873 175.538 174.600 0.108 0.000 1.010 7 S CA 0.511 58.728 58.200 0.028 0.000 0.972 7 S CB -0.177 62.995 63.200 -0.047 0.000 0.774 7 S HN 0.162 nan 8.310 nan 0.000 0.501 8 I N 1.106 121.779 120.570 0.172 0.000 2.465 8 I HA 0.483 4.653 4.170 -0.000 0.000 0.291 8 I C -0.084 176.119 176.117 0.143 0.000 1.014 8 I CA -0.754 60.651 61.300 0.175 0.000 1.093 8 I CB 2.013 40.153 38.000 0.234 0.000 1.267 8 I HN 0.050 nan 8.210 nan 0.000 0.431 9 R N 5.407 125.979 120.500 0.121 0.000 2.562 9 R HA 0.746 5.086 4.340 -0.000 0.000 0.298 9 R C -1.766 174.609 176.300 0.125 0.000 0.961 9 R CA -0.516 55.649 56.100 0.108 0.000 0.881 9 R CB 1.959 32.307 30.300 0.081 0.000 1.159 9 R HN 0.466 nan 8.270 nan 0.000 0.450 10 V N 3.992 123.984 119.914 0.130 0.000 2.417 10 V HA 0.367 4.487 4.120 -0.000 0.000 0.291 10 V C -0.464 175.693 176.094 0.105 0.000 1.024 10 V CA -0.660 61.732 62.300 0.154 0.000 0.861 10 V CB 1.550 33.496 31.823 0.206 0.000 0.985 10 V HN 0.831 nan 8.190 nan 0.000 0.436 11 E N 2.827 123.075 120.200 0.079 0.000 2.212 11 E HA 0.768 5.118 4.350 -0.000 0.000 0.268 11 E C -1.390 175.192 176.600 -0.031 0.000 0.902 11 E CA -0.685 55.731 56.400 0.027 0.000 0.779 11 E CB 3.059 32.773 29.700 0.022 0.000 1.172 11 E HN 0.431 nan 8.360 nan 0.000 0.409 12 V N 2.363 122.214 119.914 -0.106 0.000 2.932 12 V HA 0.518 4.638 4.120 -0.000 0.000 0.307 12 V C -1.825 174.127 176.094 -0.238 0.000 1.147 12 V CA -0.594 61.555 62.300 -0.251 0.000 0.951 12 V CB 1.840 33.306 31.823 -0.595 0.000 1.031 12 V HN 0.730 nan 8.190 nan 0.000 0.426 13 K N 2.994 123.271 120.400 -0.205 0.000 2.385 13 K HA 0.903 5.223 4.320 -0.000 0.000 0.248 13 K C -0.853 175.685 176.600 -0.104 0.000 0.955 13 K CA -0.530 55.685 56.287 -0.121 0.000 0.816 13 K CB 2.335 34.799 32.500 -0.060 0.000 1.250 13 K HN 0.777 nan 8.250 nan 0.000 0.434 14 T N -1.934 112.607 114.554 -0.023 0.000 2.887 14 T HA 0.527 4.877 4.350 -0.000 0.000 0.292 14 T C -1.093 173.688 174.700 0.135 0.000 1.087 14 T CA -0.805 61.336 62.100 0.068 0.000 1.009 14 T CB 1.990 70.921 68.868 0.104 0.000 1.203 14 T HN 0.779 nan 8.240 nan 0.000 0.518 15 E N 0.069 120.407 120.200 0.230 0.000 2.354 15 E HA 0.325 4.675 4.350 -0.000 0.000 0.283 15 E C -2.071 174.750 176.600 0.368 0.000 0.938 15 E CA -0.824 55.721 56.400 0.242 0.000 0.777 15 E CB 1.905 31.672 29.700 0.110 0.000 1.222 15 E HN 0.714 nan 8.360 nan 0.000 0.423 16 Y N 6.734 127.144 120.300 0.182 0.000 2.436 16 Y HA 0.172 4.722 4.550 0.000 0.000 0.343 16 Y C 0.262 176.089 175.900 -0.123 0.000 1.008 16 Y CA -0.249 57.787 58.100 -0.107 0.000 1.241 16 Y CB 0.368 38.759 38.460 -0.114 0.000 1.153 16 Y HN 0.580 nan 8.280 nan 0.000 0.521 17 I N 3.219 123.449 120.570 -0.568 0.000 2.405 17 I HA 0.100 4.270 4.170 -0.000 0.000 0.236 17 I C 0.510 176.174 176.117 -0.754 0.000 1.071 17 I CA 0.877 61.876 61.300 -0.502 0.000 1.398 17 I CB -0.750 37.087 38.000 -0.272 0.000 1.162 17 I HN 0.669 nan 8.210 nan 0.000 0.432 18 E N -0.035 119.670 120.200 -0.826 0.000 2.388 18 E HA 0.190 4.540 4.350 -0.000 0.000 0.280 18 E C -1.182 175.208 176.600 -0.350 0.000 1.019 18 E CA -0.533 55.512 56.400 -0.592 0.000 0.806 18 E CB 1.820 31.341 29.700 -0.298 0.000 1.246 18 E HN 0.124 nan 8.360 nan 0.000 0.443 19 Q N 1.528 121.253 119.800 -0.124 0.000 2.288 19 Q HA 0.124 4.464 4.340 -0.000 0.000 0.254 19 Q C -0.348 175.575 176.000 -0.129 0.000 0.932 19 Q CA 0.047 55.825 55.803 -0.042 0.000 0.902 19 Q CB 0.792 29.543 28.738 0.022 0.000 1.203 19 Q HN 0.360 nan 8.270 nan 0.000 0.415 20 Q N 1.421 121.114 119.800 -0.178 0.000 2.135 20 Q HA 0.223 4.563 4.340 -0.000 0.000 0.231 20 Q C -0.619 175.293 176.000 -0.146 0.000 0.817 20 Q CA -0.071 55.652 55.803 -0.133 0.000 1.073 20 Q CB 1.225 29.903 28.738 -0.100 0.000 1.176 20 Q HN 0.447 nan 8.270 nan 0.000 0.478 21 S N 1.770 117.352 115.700 -0.198 0.000 2.562 21 S HA 0.243 4.713 4.470 -0.000 0.000 0.281 21 S C 0.566 175.110 174.600 -0.092 0.000 1.333 21 S CA -0.116 57.983 58.200 -0.170 0.000 1.052 21 S CB 0.683 63.758 63.200 -0.208 0.000 0.884 21 S HN 0.413 nan 8.310 nan 0.000 0.506 22 S N 2.631 118.290 115.700 -0.068 0.000 2.690 22 S HA 0.485 4.955 4.470 -0.000 0.000 0.291 22 S C -2.160 172.421 174.600 -0.031 0.000 1.138 22 S CA -1.503 56.672 58.200 -0.042 0.000 1.013 22 S CB 0.660 63.841 63.200 -0.032 0.000 1.053 22 S HN 0.314 nan 8.310 nan 0.000 0.539 23 P HA -0.160 nan 4.420 nan 0.000 0.219 23 P C 0.321 177.617 177.300 -0.006 0.000 1.151 23 P CA 1.647 64.740 63.100 -0.011 0.000 0.850 23 P CB 0.020 31.715 31.700 -0.007 0.000 0.784 24 E N -2.504 117.692 120.200 -0.007 0.000 2.789 24 E HA 0.100 4.450 4.350 -0.000 0.000 0.217 24 E C -0.589 176.012 176.600 0.001 0.000 0.970 24 E CA -0.088 56.313 56.400 0.001 0.000 1.201 24 E CB 0.560 30.262 29.700 0.004 0.000 1.069 24 E HN 0.192 nan 8.360 nan 0.000 0.499 25 D N 1.874 122.268 120.400 -0.011 0.000 2.421 25 D HA 0.121 4.761 4.640 -0.000 0.000 0.254 25 D C -0.666 175.610 176.300 -0.041 0.000 1.238 25 D CA -0.171 53.822 54.000 -0.012 0.000 0.919 25 D CB 1.336 42.129 40.800 -0.013 0.000 1.152 25 D HN 0.047 nan 8.370 nan 0.000 0.552 26 E N 1.734 121.920 120.200 -0.024 0.000 2.376 26 E HA 0.199 4.548 4.350 -0.000 0.000 0.266 26 E C -0.232 176.272 176.600 -0.159 0.000 1.009 26 E CA 0.298 56.638 56.400 -0.099 0.000 0.902 26 E CB 1.185 30.942 29.700 0.095 0.000 0.972 26 E HN 0.139 nan 8.360 nan 0.000 0.439 27 K N 2.646 122.784 120.400 -0.436 0.000 2.513 27 K HA 0.360 4.680 4.320 -0.000 0.000 0.251 27 K C -1.616 174.649 176.600 -0.558 0.000 0.939 27 K CA -0.684 55.430 56.287 -0.289 0.000 0.793 27 K CB 1.467 33.881 32.500 -0.143 0.000 1.241 27 K HN 0.373 nan 8.250 nan 0.000 0.431 28 Y N 1.883 122.235 120.300 0.087 0.000 2.329 28 Y HA 0.322 4.872 4.550 -0.000 0.000 0.328 28 Y C -0.671 175.244 175.900 0.024 0.000 0.992 28 Y CA -1.046 57.108 58.100 0.089 0.000 1.151 28 Y CB 1.393 39.895 38.460 0.071 0.000 1.150 28 Y HN 0.385 nan 8.280 nan 0.000 0.450 29 L N 4.759 125.993 121.223 0.018 0.000 2.281 29 L HA 0.572 4.912 4.340 -0.000 0.000 0.285 29 L C -1.631 175.140 176.870 -0.165 0.000 1.074 29 L CA -0.074 54.742 54.840 -0.041 0.000 0.817 29 L CB -0.327 41.673 42.059 -0.098 0.000 1.168 29 L HN 0.416 nan 8.230 nan 0.000 0.434 30 F N 2.618 122.645 119.950 0.127 0.000 2.538 30 F HA 0.686 5.213 4.527 -0.000 0.000 0.325 30 F C 0.352 176.171 175.800 0.031 0.000 1.066 30 F CA -0.350 57.726 58.000 0.128 0.000 0.946 30 F CB 2.238 41.340 39.000 0.170 0.000 1.199 30 F HN 0.562 nan 8.300 nan 0.000 0.473 31 S N 1.335 117.169 115.700 0.223 0.000 2.568 31 S HA 0.817 5.287 4.470 -0.000 0.000 0.302 31 S C -1.556 173.088 174.600 0.073 0.000 1.082 31 S CA -0.616 57.590 58.200 0.011 0.000 1.009 31 S CB 1.631 64.807 63.200 -0.040 0.000 1.069 31 S HN 0.581 nan 8.310 nan 0.000 0.500 32 Y N -1.525 118.764 120.300 -0.019 0.000 2.457 32 Y HA 0.757 5.307 4.550 0.000 0.000 0.343 32 Y C -0.882 174.901 175.900 -0.194 0.000 0.994 32 Y CA -1.082 56.944 58.100 -0.123 0.000 1.031 32 Y CB 1.150 39.509 38.460 -0.168 0.000 1.246 32 Y HN 0.561 nan 8.280 nan 0.000 0.449 33 T N 6.088 120.613 114.554 -0.050 0.000 2.809 33 T HA 0.506 4.856 4.350 -0.000 0.000 0.296 33 T C -0.399 174.195 174.700 -0.176 0.000 1.015 33 T CA -0.491 61.518 62.100 -0.152 0.000 0.954 33 T CB 0.207 69.006 68.868 -0.115 0.000 0.950 33 T HN 0.486 nan 8.240 nan 0.000 0.450 34 I N 3.191 123.583 120.570 -0.297 0.000 2.385 34 I HA 0.380 4.550 4.170 -0.000 0.000 0.294 34 I C 0.556 176.641 176.117 -0.054 0.000 0.988 34 I CA -0.529 60.677 61.300 -0.158 0.000 1.265 34 I CB 1.270 39.232 38.000 -0.064 0.000 1.388 34 I HN 0.474 nan 8.210 nan 0.000 0.480 35 T N 7.104 121.682 114.554 0.041 0.000 2.809 35 T HA 0.603 4.953 4.350 -0.000 0.000 0.284 35 T C -0.007 174.784 174.700 0.152 0.000 0.992 35 T CA -0.252 61.896 62.100 0.079 0.000 0.957 35 T CB 1.163 70.051 68.868 0.033 0.000 0.942 35 T HN 0.268 nan 8.240 nan 0.000 0.439 36 I N 4.602 125.298 120.570 0.210 0.000 2.371 36 I HA 0.412 4.582 4.170 -0.000 0.000 0.282 36 I C -0.269 175.943 176.117 0.159 0.000 1.031 36 I CA -0.556 60.863 61.300 0.199 0.000 1.180 36 I CB 0.879 38.993 38.000 0.189 0.000 1.336 36 I HN 0.478 nan 8.210 nan 0.000 0.467 37 I N 5.256 125.902 120.570 0.127 0.000 2.331 37 I HA 0.217 4.387 4.170 -0.000 0.000 0.292 37 I C 0.152 176.328 176.117 0.099 0.000 0.998 37 I CA -0.421 60.941 61.300 0.102 0.000 1.267 37 I CB 1.026 39.074 38.000 0.081 0.000 1.386 37 I HN 0.504 nan 8.210 nan 0.000 0.476 38 N N 7.259 126.012 118.700 0.089 0.000 2.527 38 N HA 0.281 5.021 4.740 -0.000 0.000 0.236 38 N C 0.142 175.690 175.510 0.064 0.000 0.999 38 N CA -0.272 52.829 53.050 0.085 0.000 0.935 38 N CB 0.711 39.245 38.487 0.078 0.000 1.132 38 N HN 0.603 nan 8.380 nan 0.000 0.511 39 L N 1.458 122.717 121.223 0.059 0.000 2.591 39 L HA 0.334 4.674 4.340 -0.000 0.000 0.228 39 L C 1.506 178.391 176.870 0.025 0.000 1.133 39 L CA -0.360 54.504 54.840 0.040 0.000 0.880 39 L CB -0.383 41.699 42.059 0.038 0.000 1.033 39 L HN 0.491 nan 8.230 nan 0.000 0.450 40 G N 0.346 109.162 108.800 0.027 0.000 2.651 40 G HA2 0.041 4.001 3.960 -0.000 0.000 0.260 40 G HA3 0.041 4.001 3.960 -0.000 0.000 0.260 40 G C 0.782 175.683 174.900 0.002 0.000 1.216 40 G CA -0.230 44.872 45.100 0.002 0.000 0.913 40 G HN 0.290 nan 8.290 nan 0.000 0.535 41 E N -0.976 119.217 120.200 -0.012 0.000 2.444 41 E HA 0.059 4.409 4.350 -0.000 0.000 0.191 41 E C 0.410 177.006 176.600 -0.007 0.000 1.041 41 E CA 0.004 56.399 56.400 -0.008 0.000 0.883 41 E CB 0.169 29.861 29.700 -0.014 0.000 1.024 41 E HN 0.565 nan 8.360 nan 0.000 0.470 42 Q N 0.111 119.908 119.800 -0.005 0.000 2.379 42 Q HA 0.602 4.942 4.340 -0.000 0.000 0.278 42 Q C -1.348 174.661 176.000 0.015 0.000 1.068 42 Q CA -0.684 55.118 55.803 -0.002 0.000 0.816 42 Q CB 2.178 30.907 28.738 -0.015 0.000 1.387 42 Q HN 0.112 nan 8.270 nan 0.000 0.413 43 A N 1.361 124.190 122.820 0.015 0.000 2.483 43 A HA 0.594 4.914 4.320 -0.000 0.000 0.238 43 A C -0.504 177.104 177.584 0.039 0.000 1.070 43 A CA 0.578 52.628 52.037 0.021 0.000 0.770 43 A CB 0.177 19.180 19.000 0.007 0.000 1.008 43 A HN 0.736 nan 8.150 nan 0.000 0.497 44 A N 1.906 124.752 122.820 0.044 0.000 2.374 44 A HA 0.643 4.963 4.320 -0.000 0.000 0.305 44 A C -0.318 177.251 177.584 -0.026 0.000 1.053 44 A CA -0.636 51.442 52.037 0.068 0.000 0.726 44 A CB 0.983 20.084 19.000 0.169 0.000 1.229 44 A HN 0.842 nan 8.150 nan 0.000 0.431 45 K N 2.957 123.320 120.400 -0.061 0.000 2.235 45 K HA 0.526 4.846 4.320 -0.000 0.000 0.266 45 K C -1.197 175.301 176.600 -0.171 0.000 0.980 45 K CA -0.535 55.680 56.287 -0.120 0.000 0.849 45 K CB 1.092 33.536 32.500 -0.093 0.000 1.098 45 K HN 0.743 nan 8.250 nan 0.000 0.445 46 L N 5.372 126.454 121.223 -0.234 0.000 2.342 46 L HA 0.133 4.472 4.340 -0.000 0.000 0.285 46 L C 0.571 177.318 176.870 -0.205 0.000 1.095 46 L CA 0.263 54.941 54.840 -0.270 0.000 0.843 46 L CB 0.455 42.266 42.059 -0.414 0.000 1.201 46 L HN 0.873 nan 8.230 nan 0.000 0.445 47 E N 1.926 122.043 120.200 -0.138 0.000 2.162 47 E HA 0.044 4.394 4.350 -0.000 0.000 0.193 47 E C 0.155 176.717 176.600 -0.064 0.000 0.953 47 E CA 0.768 57.117 56.400 -0.084 0.000 0.849 47 E CB 0.514 30.197 29.700 -0.029 0.000 0.810 47 E HN 0.771 nan 8.360 nan 0.000 0.470 48 T N -0.590 113.936 114.554 -0.047 0.000 2.887 48 T HA 0.629 4.979 4.350 -0.000 0.000 0.292 48 T C -0.678 174.050 174.700 0.046 0.000 1.087 48 T CA -1.160 60.934 62.100 -0.011 0.000 1.009 48 T CB 2.344 71.202 68.868 -0.016 0.000 1.203 48 T HN 0.110 nan 8.240 nan 0.000 0.518 49 R N 0.083 120.614 120.500 0.052 0.000 2.771 49 R HA 0.748 5.088 4.340 -0.000 0.000 0.274 49 R C -1.775 174.492 176.300 -0.055 0.000 0.987 49 R CA -1.038 55.067 56.100 0.008 0.000 0.908 49 R CB 1.321 31.658 30.300 0.062 0.000 1.213 49 R HN 0.864 nan 8.270 nan 0.000 0.468 50 H N 1.290 120.132 119.070 -0.381 0.000 3.240 50 H HA 0.382 4.938 4.556 -0.000 0.000 0.326 50 H C -1.946 173.179 175.328 -0.338 0.000 1.015 50 H CA -0.912 54.988 56.048 -0.246 0.000 1.504 50 H CB 0.730 30.395 29.762 -0.161 0.000 1.754 50 H HN 0.673 nan 8.280 nan 0.000 0.505 51 W N 5.011 126.055 121.300 -0.427 0.000 2.516 51 W HA 0.592 5.252 4.660 -0.000 0.000 0.343 51 W C -0.698 175.434 176.519 -0.646 0.000 1.094 51 W CA -0.992 56.070 57.345 -0.472 0.000 1.250 51 W CB 1.377 30.681 29.460 -0.260 0.000 1.308 51 W HN 0.388 nan 8.180 nan 0.000 0.588 52 I N 3.137 123.475 120.570 -0.387 0.000 2.468 52 I HA 0.301 4.471 4.170 -0.000 0.000 0.284 52 I C -0.693 175.109 176.117 -0.524 0.000 1.038 52 I CA -0.522 60.430 61.300 -0.580 0.000 1.083 52 I CB 1.003 38.370 38.000 -1.055 0.000 1.223 52 I HN 0.154 nan 8.210 nan 0.000 0.443 53 I N 5.424 125.793 120.570 -0.336 0.000 2.378 53 I HA 0.516 4.685 4.170 -0.000 0.000 0.291 53 I C -0.402 175.576 176.117 -0.231 0.000 0.992 53 I CA -0.323 60.792 61.300 -0.309 0.000 1.154 53 I CB 1.816 39.671 38.000 -0.242 0.000 1.315 53 I HN 0.423 nan 8.210 nan 0.000 0.448 54 T N 3.714 118.123 114.554 -0.241 0.000 2.841 54 T HA 0.316 4.666 4.350 -0.000 0.000 0.285 54 T C -0.556 174.035 174.700 -0.183 0.000 0.991 54 T CA -0.807 61.194 62.100 -0.165 0.000 0.966 54 T CB 1.456 70.254 68.868 -0.116 0.000 0.962 54 T HN 0.639 nan 8.240 nan 0.000 0.438 55 D N 1.849 122.184 120.400 -0.108 0.000 2.451 55 D HA 0.439 5.079 4.640 -0.000 0.000 0.259 55 D C 1.518 177.795 176.300 -0.039 0.000 1.201 55 D CA -0.736 53.212 54.000 -0.086 0.000 1.028 55 D CB 0.337 41.129 40.800 -0.013 0.000 1.095 55 D HN 0.427 nan 8.370 nan 0.000 0.539 56 A N 0.109 122.949 122.820 0.033 0.000 2.084 56 A HA -0.248 4.072 4.320 -0.000 0.000 0.221 56 A C 1.504 179.145 177.584 0.096 0.000 1.161 56 A CA 1.575 53.707 52.037 0.157 0.000 0.653 56 A CB -1.096 18.018 19.000 0.191 0.000 0.802 56 A HN 0.694 nan 8.150 nan 0.000 0.457 57 N N -1.708 117.024 118.700 0.053 0.000 2.270 57 N HA 0.340 5.080 4.740 -0.000 0.000 0.198 57 N C 0.964 176.490 175.510 0.027 0.000 1.117 57 N CA 0.521 53.595 53.050 0.039 0.000 0.845 57 N CB 0.428 38.935 38.487 0.033 0.000 0.980 57 N HN 0.547 nan 8.380 nan 0.000 0.486 58 G N 0.814 109.627 108.800 0.021 0.000 2.176 58 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.253 58 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.253 58 G C 0.179 175.080 174.900 0.001 0.000 0.979 58 G CA -0.237 44.870 45.100 0.012 0.000 0.641 58 G HN 0.190 nan 8.290 nan 0.000 0.530 59 K N 2.287 122.686 120.400 -0.001 0.000 2.378 59 K HA 0.378 4.698 4.320 -0.000 0.000 0.288 59 K C 0.764 177.350 176.600 -0.023 0.000 1.057 59 K CA 0.880 57.164 56.287 -0.004 0.000 0.971 59 K CB 0.171 32.674 32.500 0.005 0.000 0.975 59 K HN 0.547 nan 8.250 nan 0.000 0.475 60 T N -0.108 114.430 114.554 -0.027 0.000 2.925 60 T HA 0.569 4.919 4.350 -0.000 0.000 0.285 60 T C -0.099 174.573 174.700 -0.046 0.000 1.021 60 T CA -0.703 61.365 62.100 -0.053 0.000 1.042 60 T CB 1.582 70.414 68.868 -0.060 0.000 1.037 60 T HN 0.264 nan 8.240 nan 0.000 0.481 61 S N 0.636 116.295 115.700 -0.068 0.000 2.599 61 S HA 0.625 5.095 4.470 -0.000 0.000 0.294 61 S C -1.039 173.521 174.600 -0.067 0.000 1.094 61 S CA -0.913 57.260 58.200 -0.046 0.000 0.931 61 S CB 1.792 64.971 63.200 -0.036 0.000 1.093 61 S HN 0.861 nan 8.310 nan 0.000 0.488 62 E N 1.029 121.213 120.200 -0.027 0.000 2.256 62 E HA 0.580 4.930 4.350 -0.000 0.000 0.268 62 E C -1.758 174.865 176.600 0.038 0.000 0.877 62 E CA -0.533 55.849 56.400 -0.030 0.000 0.757 62 E CB 1.725 31.439 29.700 0.022 0.000 1.183 62 E HN 0.332 nan 8.360 nan 0.000 0.418 63 V N 3.997 123.952 119.914 0.068 0.000 2.487 63 V HA 0.382 4.502 4.120 -0.000 0.000 0.298 63 V C -0.390 175.826 176.094 0.203 0.000 1.028 63 V CA -0.710 61.686 62.300 0.159 0.000 0.860 63 V CB 1.703 33.669 31.823 0.238 0.000 0.991 63 V HN 0.613 nan 8.190 nan 0.000 0.427 64 Q N 2.001 121.915 119.800 0.189 0.000 2.323 64 Q HA 0.764 5.104 4.340 -0.000 0.000 0.271 64 Q C -0.345 175.727 176.000 0.120 0.000 1.048 64 Q CA -0.266 55.646 55.803 0.183 0.000 0.792 64 Q CB 2.674 31.517 28.738 0.174 0.000 1.280 64 Q HN 1.019 nan 8.270 nan 0.000 0.441 65 G N 0.459 109.318 108.800 0.098 0.000 2.550 65 G HA2 0.631 4.591 3.960 -0.000 0.000 0.293 65 G HA3 0.631 4.591 3.960 -0.000 0.000 0.293 65 G C -1.776 173.150 174.900 0.043 0.000 1.402 65 G CA -0.197 44.946 45.100 0.072 0.000 0.784 65 G HN 0.566 nan 8.290 nan 0.000 0.482 66 A N -0.428 122.407 122.820 0.025 0.000 2.320 66 A HA 0.820 5.140 4.320 -0.000 0.000 0.287 66 A C 1.248 178.822 177.584 -0.016 0.000 1.181 66 A CA 1.223 53.259 52.037 -0.002 0.000 0.831 66 A CB 0.058 19.053 19.000 -0.008 0.000 1.102 66 A HN 2.765 nan 8.150 nan 0.000 0.513 67 G N 0.418 109.189 108.800 -0.050 0.000 2.575 67 G HA2 0.136 4.096 3.960 -0.000 0.000 0.267 67 G HA3 0.136 4.096 3.960 -0.000 0.000 0.267 67 G C 0.158 174.995 174.900 -0.104 0.000 1.264 67 G CA 0.665 45.699 45.100 -0.110 0.000 0.935 67 G HN 2.423 nan 8.290 nan 0.000 0.568 68 V N -3.792 116.001 119.914 -0.201 0.000 2.760 68 V HA 0.744 4.864 4.120 -0.000 0.000 0.309 68 V C 1.375 177.337 176.094 -0.220 0.000 1.077 68 V CA 0.399 62.528 62.300 -0.285 0.000 0.910 68 V CB 1.073 32.387 31.823 -0.849 0.000 1.008 68 V HN 2.777 nan 8.190 nan 0.000 0.424 69 V N 0.446 120.307 119.914 -0.088 0.000 5.176 69 V HA -0.100 4.020 4.120 -0.000 0.000 0.252 69 V C 1.434 177.525 176.094 -0.005 0.000 0.665 69 V CA 1.627 63.927 62.300 -0.001 0.000 0.654 69 V CB -2.169 29.682 31.823 0.048 0.000 0.440 69 V HN 3.115 nan 8.190 nan 0.000 0.806 70 G N -0.205 108.589 108.800 -0.010 0.000 2.199 70 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.254 70 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.254 70 G C 0.018 174.903 174.900 -0.025 0.000 0.982 70 G CA 0.984 46.079 45.100 -0.008 0.000 0.632 70 G HN 2.095 nan 8.290 nan 0.000 0.529 71 E N -0.787 119.381 120.200 -0.053 0.000 2.393 71 E HA 0.681 5.031 4.350 -0.000 0.000 0.273 71 E C -0.373 176.147 176.600 -0.135 0.000 0.918 71 E CA -0.469 55.889 56.400 -0.071 0.000 0.773 71 E CB 1.416 31.091 29.700 -0.041 0.000 1.275 71 E HN 0.465 nan 8.360 nan 0.000 0.451 72 T N -0.221 114.253 114.554 -0.133 0.000 3.254 72 T HA 0.397 4.747 4.350 -0.000 0.000 0.385 72 T C -2.298 172.281 174.700 -0.202 0.000 1.528 72 T CA -1.935 60.063 62.100 -0.170 0.000 1.212 72 T CB 0.311 69.113 68.868 -0.110 0.000 1.145 72 T HN 0.330 nan 8.240 nan 0.000 0.631 73 P HA 0.253 nan 4.420 nan 0.000 0.275 73 P C -0.522 176.603 177.300 -0.292 0.000 1.227 73 P CA -0.107 62.772 63.100 -0.369 0.000 0.781 73 P CB 0.877 32.077 31.700 -0.833 0.000 0.906 74 T N 4.022 118.473 114.554 -0.172 0.000 2.749 74 T HA 0.445 4.795 4.350 -0.000 0.000 0.287 74 T C 0.379 175.033 174.700 -0.077 0.000 0.970 74 T CA -0.264 61.770 62.100 -0.109 0.000 0.980 74 T CB -0.021 68.811 68.868 -0.059 0.000 0.924 74 T HN 0.230 nan 8.240 nan 0.000 0.456 75 I N 7.180 127.711 120.570 -0.065 0.000 2.328 75 I HA 0.306 4.476 4.170 -0.000 0.000 0.287 75 I C -1.911 174.217 176.117 0.019 0.000 1.012 75 I CA -2.467 58.830 61.300 -0.005 0.000 1.195 75 I CB 1.376 39.379 38.000 0.004 0.000 1.350 75 I HN 0.335 nan 8.210 nan 0.000 0.464 76 P HA 0.286 nan 4.420 nan 0.000 0.275 76 P C -2.656 174.664 177.300 0.033 0.000 1.266 76 P CA -1.712 61.404 63.100 0.026 0.000 0.793 76 P CB -0.258 31.456 31.700 0.024 0.000 1.074 77 P HA -0.043 nan 4.420 nan 0.000 0.268 77 P C 0.457 177.776 177.300 0.031 0.000 1.208 77 P CA 0.525 63.642 63.100 0.027 0.000 0.777 77 P CB -0.193 31.518 31.700 0.017 0.000 0.875 78 N N -0.614 118.106 118.700 0.032 0.000 2.716 78 N HA -0.186 4.553 4.740 -0.000 0.000 0.250 78 N C -1.092 174.441 175.510 0.038 0.000 1.033 78 N CA 0.563 53.632 53.050 0.032 0.000 0.727 78 N CB -0.647 37.854 38.487 0.024 0.000 0.950 78 N HN 0.385 nan 8.380 nan 0.000 0.541 79 T N 0.137 114.721 114.554 0.050 0.000 2.912 79 T HA 0.639 4.989 4.350 -0.000 0.000 0.299 79 T C -0.658 174.090 174.700 0.081 0.000 1.052 79 T CA -0.255 61.881 62.100 0.061 0.000 0.996 79 T CB 1.921 70.828 68.868 0.066 0.000 1.070 79 T HN 0.322 nan 8.240 nan 0.000 0.465 80 A N 2.509 125.379 122.820 0.082 0.000 2.267 80 A HA 0.640 4.960 4.320 -0.000 0.000 0.315 80 A C -1.215 176.444 177.584 0.124 0.000 1.297 80 A CA -0.583 51.512 52.037 0.097 0.000 0.865 80 A CB 0.188 19.224 19.000 0.060 0.000 1.165 80 A HN 0.844 nan 8.150 nan 0.000 0.513 81 Y N 2.451 122.777 120.300 0.044 0.000 2.341 81 Y HA 0.497 5.047 4.550 -0.000 0.000 0.340 81 Y C 0.243 176.197 175.900 0.089 0.000 0.997 81 Y CA -0.069 58.063 58.100 0.054 0.000 1.149 81 Y CB 0.853 39.336 38.460 0.038 0.000 1.171 81 Y HN 0.733 nan 8.280 nan 0.000 0.494 82 Q N 6.416 125.946 119.800 -0.449 0.000 2.306 82 Q HA 0.484 4.824 4.340 -0.000 0.000 0.265 82 Q C -1.954 173.814 176.000 -0.386 0.000 1.022 82 Q CA -0.926 54.706 55.803 -0.284 0.000 0.853 82 Q CB 1.970 30.608 28.738 -0.167 0.000 1.327 82 Q HN 0.797 nan 8.270 nan 0.000 0.449 83 Y N -1.277 118.903 120.300 -0.201 0.000 2.609 83 Y HA 0.665 5.215 4.550 -0.000 0.000 0.336 83 Y C -1.718 174.190 175.900 0.013 0.000 1.129 83 Y CA -0.797 57.248 58.100 -0.093 0.000 1.040 83 Y CB 1.726 40.231 38.460 0.075 0.000 1.310 83 Y HN 0.453 nan 8.280 nan 0.000 0.460 84 T N 2.425 117.027 114.554 0.080 0.000 2.861 84 T HA 0.675 5.025 4.350 -0.000 0.000 0.287 84 T C -0.993 173.699 174.700 -0.013 0.000 1.003 84 T CA -0.506 61.535 62.100 -0.098 0.000 0.977 84 T CB 1.647 70.460 68.868 -0.091 0.000 0.996 84 T HN 0.851 nan 8.240 nan 0.000 0.448 85 S N 1.030 116.526 115.700 -0.340 0.000 2.998 85 S HA 0.976 5.446 4.470 -0.000 0.000 0.321 85 S C -0.751 173.389 174.600 -0.766 0.000 1.171 85 S CA 0.013 57.979 58.200 -0.389 0.000 0.882 85 S CB 1.411 64.522 63.200 -0.148 0.000 1.301 85 S HN 1.152 nan 8.310 nan 0.000 0.629 86 G N -0.500 107.928 108.800 -0.620 0.000 2.550 86 G HA2 0.580 4.540 3.960 -0.000 0.000 0.293 86 G HA3 0.580 4.540 3.960 -0.000 0.000 0.293 86 G C -1.298 173.589 174.900 -0.021 0.000 1.402 86 G CA 0.176 45.071 45.100 -0.343 0.000 0.784 86 G HN 0.840 nan 8.290 nan 0.000 0.482 87 T N -1.640 112.987 114.554 0.121 0.000 2.840 87 T HA 0.536 4.886 4.350 -0.000 0.000 0.317 87 T C -1.690 173.126 174.700 0.193 0.000 1.401 87 T CA -0.276 61.909 62.100 0.141 0.000 1.028 87 T CB 1.819 70.762 68.868 0.125 0.000 1.317 87 T HN 0.841 nan 8.240 nan 0.000 0.495 88 V N 4.689 124.691 119.914 0.146 0.000 2.384 88 V HA 0.563 4.683 4.120 -0.000 0.000 0.287 88 V C -0.135 176.071 176.094 0.187 0.000 1.020 88 V CA -0.650 61.751 62.300 0.169 0.000 0.850 88 V CB 1.215 33.090 31.823 0.087 0.000 0.987 88 V HN 0.718 nan 8.190 nan 0.000 0.436 89 L N 3.753 125.158 121.223 0.303 0.000 2.334 89 L HA 0.517 4.857 4.340 -0.000 0.000 0.272 89 L C 0.762 177.818 176.870 0.309 0.000 1.020 89 L CA -0.698 54.297 54.840 0.259 0.000 0.812 89 L CB 1.898 44.120 42.059 0.273 0.000 1.264 89 L HN 0.763 nan 8.230 nan 0.000 0.439 90 D N -1.660 118.870 120.400 0.216 0.000 2.340 90 D HA -0.002 4.638 4.640 -0.000 0.000 0.220 90 D C 0.353 176.845 176.300 0.320 0.000 1.039 90 D CA 0.052 54.187 54.000 0.224 0.000 0.866 90 D CB 0.058 40.929 40.800 0.119 0.000 0.913 90 D HN 0.516 nan 8.370 nan 0.000 0.523 91 T N -4.024 110.694 114.554 0.273 0.000 2.906 91 T HA 0.430 4.780 4.350 -0.000 0.000 0.295 91 T C -2.414 172.169 174.700 -0.194 0.000 1.061 91 T CA -1.758 60.397 62.100 0.092 0.000 1.000 91 T CB 2.697 71.600 68.868 0.057 0.000 1.103 91 T HN -0.326 nan 8.240 nan 0.000 0.486 92 P HA 0.156 nan 4.420 nan 0.000 0.242 92 P C -0.331 176.928 177.300 -0.069 0.000 1.197 92 P CA 0.229 62.938 63.100 -0.651 0.000 0.765 92 P CB -0.103 31.180 31.700 -0.694 0.000 0.936 93 F N 0.280 120.129 119.950 -0.168 0.000 2.588 93 F HA 0.688 5.215 4.527 -0.000 0.000 0.310 93 F C -0.433 175.280 175.800 -0.145 0.000 1.082 93 F CA -0.287 57.624 58.000 -0.148 0.000 0.929 93 F CB 2.169 41.094 39.000 -0.125 0.000 1.254 93 F HN -0.049 nan 8.300 nan 0.000 0.455 94 G N 4.554 112.516 108.800 -1.398 0.000 2.495 94 G HA2 0.564 4.524 3.960 -0.000 0.000 0.294 94 G HA3 0.564 4.524 3.960 -0.000 0.000 0.294 94 G C -2.361 171.897 174.900 -1.070 0.000 1.397 94 G CA -0.752 43.737 45.100 -1.017 0.000 0.790 94 G HN 0.561 nan 8.290 nan 0.000 0.486 98 G N 0.156 109.039 108.800 0.139 0.000 2.398 98 G HA2 0.581 4.541 3.960 -0.000 0.000 0.251 98 G HA3 0.581 4.541 3.960 -0.000 0.000 0.251 98 G C -1.086 173.662 174.900 -0.253 0.000 1.277 98 G CA -0.022 44.989 45.100 -0.147 0.000 0.927 98 G HN 1.863 nan 8.290 nan 0.000 0.477 99 T N -2.696 111.616 114.554 -0.404 0.000 2.843 99 T HA 0.687 5.037 4.350 -0.000 0.000 0.302 99 T C -1.902 172.530 174.700 -0.446 0.000 1.232 99 T CA -0.694 61.194 62.100 -0.353 0.000 1.009 99 T CB 2.214 71.019 68.868 -0.106 0.000 1.254 99 T HN 0.839 nan 8.240 nan 0.000 0.504 100 Y N 0.158 120.344 120.300 -0.190 0.000 2.364 100 Y HA 0.705 5.255 4.550 0.000 0.000 0.340 100 Y C 0.961 176.747 175.900 -0.191 0.000 0.975 100 Y CA -0.546 57.435 58.100 -0.198 0.000 1.089 100 Y CB 1.907 40.264 38.460 -0.171 0.000 1.192 100 Y HN 1.179 nan 8.280 nan 0.000 0.454 104 S N 3.369 119.129 115.700 0.099 0.000 2.672 104 S HA 0.529 4.999 4.470 -0.000 0.000 0.276 104 S C 0.910 175.508 174.600 -0.002 0.000 1.207 104 S CA 0.476 58.736 58.200 0.099 0.000 1.002 104 S CB 1.676 64.930 63.200 0.091 0.000 0.998 104 S HN 1.119 nan 8.310 nan 0.000 0.542 105 E N 1.396 121.597 120.200 0.001 0.000 2.130 105 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 105 E C 1.860 178.446 176.600 -0.023 0.000 0.998 105 E CA 1.999 58.391 56.400 -0.014 0.000 0.806 105 E CB -0.545 29.150 29.700 -0.009 0.000 0.738 105 E HN 0.798 nan 8.360 nan 0.000 0.459 106 S N -1.573 114.112 115.700 -0.024 0.000 2.603 106 S HA 0.099 4.569 4.470 -0.000 0.000 0.229 106 S C 1.680 176.259 174.600 -0.035 0.000 0.972 106 S CA 0.668 58.852 58.200 -0.027 0.000 0.935 106 S CB -0.129 63.053 63.200 -0.029 0.000 0.769 106 S HN 0.603 nan 8.310 nan 0.000 0.536 107 G N 0.682 109.446 108.800 -0.060 0.000 2.199 107 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.254 107 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.254 107 G C -0.153 174.642 174.900 -0.175 0.000 0.982 107 G CA 0.208 45.245 45.100 -0.105 0.000 0.632 107 G HN 0.725 nan 8.290 nan 0.000 0.529 108 E N 1.133 121.279 120.200 -0.090 0.000 2.360 108 E HA 0.343 4.692 4.350 -0.000 0.000 0.269 108 E C -0.201 176.392 176.600 -0.012 0.000 1.022 108 E CA -0.611 55.774 56.400 -0.025 0.000 0.887 108 E CB 0.232 29.942 29.700 0.016 0.000 0.990 108 E HN 0.463 nan 8.360 nan 0.000 0.426 109 H N 4.445 123.618 119.070 0.172 0.000 2.489 109 H HA 0.315 4.871 4.556 -0.000 0.000 0.322 109 H C -0.411 175.089 175.328 0.287 0.000 1.091 109 H CA -0.261 55.889 56.048 0.171 0.000 1.291 109 H CB 0.517 30.314 29.762 0.058 0.000 1.436 109 H HN 0.400 nan 8.280 nan 0.000 0.480 110 F N 0.095 120.107 119.950 0.103 0.000 2.745 110 F HA 0.437 4.964 4.527 -0.000 0.000 0.316 110 F C -1.200 174.637 175.800 0.061 0.000 1.155 110 F CA -1.324 56.715 58.000 0.064 0.000 0.937 110 F CB 1.062 40.084 39.000 0.036 0.000 1.361 110 F HN 0.194 nan 8.300 nan 0.000 0.472 111 N N 0.687 119.437 118.700 0.083 0.000 2.314 111 N HA 0.634 5.374 4.740 -0.000 0.000 0.304 111 N C -1.387 174.150 175.510 0.045 0.000 1.073 111 N CA -0.545 52.484 53.050 -0.034 0.000 0.822 111 N CB 2.161 40.657 38.487 0.016 0.000 1.280 111 N HN 0.974 nan 8.380 nan 0.000 0.489 112 A N 2.627 125.444 122.820 -0.004 0.000 2.249 112 A HA 0.505 4.825 4.320 -0.000 0.000 0.314 112 A C 0.335 177.942 177.584 0.039 0.000 1.290 112 A CA -0.617 51.474 52.037 0.090 0.000 0.893 112 A CB -0.083 19.005 19.000 0.147 0.000 1.165 112 A HN 0.665 nan 8.150 nan 0.000 0.530 113 I N 2.467 123.064 120.570 0.045 0.000 2.575 113 I HA 0.155 4.325 4.170 -0.000 0.000 0.285 113 I C -0.268 175.846 176.117 -0.005 0.000 1.085 113 I CA 0.241 61.543 61.300 0.002 0.000 1.403 113 I CB 0.939 38.956 38.000 0.028 0.000 1.409 113 I HN 0.483 nan 8.210 nan 0.000 0.557 114 I N 6.603 127.141 120.570 -0.054 0.000 2.405 114 I HA 0.201 4.370 4.170 -0.000 0.000 0.280 114 I C -0.036 176.160 176.117 0.131 0.000 1.027 114 I CA -0.943 60.366 61.300 0.015 0.000 1.161 114 I CB 0.489 38.397 38.000 -0.154 0.000 1.300 114 I HN 0.429 nan 8.210 nan 0.000 0.463 115 K N 6.677 127.162 120.400 0.141 0.000 2.440 115 K HA 0.146 4.466 4.320 -0.000 0.000 0.270 115 K C -2.187 174.528 176.600 0.192 0.000 0.980 115 K CA -1.309 55.050 56.287 0.121 0.000 0.953 115 K CB -0.057 32.503 32.500 0.100 0.000 0.925 115 K HN 0.291 nan 8.250 nan 0.000 0.497 116 P HA 0.074 nan 4.420 nan 0.000 0.268 116 P C -0.761 176.587 177.300 0.080 0.000 1.204 116 P CA 0.073 63.191 63.100 0.030 0.000 0.768 116 P CB 0.117 31.788 31.700 -0.048 0.000 0.842 117 F N 0.782 120.731 119.950 -0.002 0.000 2.599 117 F HA 0.744 5.271 4.527 0.000 0.000 0.311 117 F C -0.030 175.698 175.800 -0.119 0.000 1.076 117 F CA -1.905 56.068 58.000 -0.044 0.000 0.937 117 F CB 1.146 40.119 39.000 -0.045 0.000 1.282 117 F HN 0.179 nan 8.300 nan 0.000 0.460 118 R N 1.726 122.277 120.500 0.086 0.000 2.543 118 R HA 0.820 5.160 4.340 -0.000 0.000 0.268 118 R C -1.607 174.606 176.300 -0.146 0.000 1.067 118 R CA -0.751 55.285 56.100 -0.106 0.000 1.142 118 R CB 0.744 31.096 30.300 0.086 0.000 1.110 118 R HN 0.845 nan 8.270 nan 0.000 0.549 119 L N 0.656 121.601 121.223 -0.464 0.000 2.406 119 L HA 0.777 5.117 4.340 -0.000 0.000 0.272 119 L C -1.012 175.512 176.870 -0.578 0.000 0.980 119 L CA -0.827 53.545 54.840 -0.779 0.000 0.831 119 L CB 2.139 43.434 42.059 -1.272 0.000 1.253 119 L HN 0.975 nan 8.230 nan 0.000 0.406 120 A N 1.222 123.963 122.820 -0.132 0.000 2.517 120 A HA 0.701 5.021 4.320 -0.000 0.000 0.297 120 A C -0.270 177.496 177.584 0.303 0.000 1.050 120 A CA -0.594 51.559 52.037 0.194 0.000 0.694 120 A CB 1.648 20.802 19.000 0.256 0.000 1.277 120 A HN 0.612 nan 8.150 nan 0.000 0.400 121 T N 1.693 116.291 114.554 0.073 0.000 2.901 121 T HA 0.524 4.874 4.350 -0.000 0.000 0.301 121 T C -2.054 172.625 174.700 -0.034 0.000 1.012 121 T CA -1.104 60.847 62.100 -0.248 0.000 1.135 121 T CB 0.279 68.780 68.868 -0.612 0.000 0.936 121 T HN 0.518 nan 8.240 nan 0.000 0.539 122 P HA 0.126 nan 4.420 nan 0.000 0.265 122 P C 1.018 178.336 177.300 0.030 0.000 1.187 122 P CA 0.645 63.785 63.100 0.067 0.000 0.766 122 P CB 0.006 31.769 31.700 0.105 0.000 0.820 123 G N 1.900 110.717 108.800 0.027 0.000 2.283 123 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.280 123 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.280 123 G C 0.550 175.451 174.900 0.001 0.000 1.029 123 G CA 0.246 45.358 45.100 0.020 0.000 0.840 123 G HN 0.555 nan 8.290 nan 0.000 0.505 124 L N -1.288 119.921 121.223 -0.023 0.000 2.141 124 L HA 0.405 4.745 4.340 -0.000 0.000 0.209 124 L C 1.202 178.034 176.870 -0.064 0.000 1.094 124 L CA 1.454 56.264 54.840 -0.050 0.000 0.763 124 L CB -0.075 41.945 42.059 -0.065 0.000 0.908 124 L HN 0.372 nan 8.230 nan 0.000 0.437 125 L N -0.419 120.754 121.223 -0.082 0.000 2.333 125 L HA 0.305 4.645 4.340 -0.000 0.000 0.280 125 L C -0.408 176.403 176.870 -0.099 0.000 1.004 125 L CA -0.741 54.018 54.840 -0.136 0.000 0.820 125 L CB 0.945 42.884 42.059 -0.200 0.000 1.247 125 L HN 0.428 nan 8.230 nan 0.000 0.416 126 H N 2.707 121.764 119.070 -0.021 0.000 2.852 126 H HA 0.272 4.828 4.556 -0.000 0.000 0.362 126 H C -0.311 175.006 175.328 -0.019 0.000 1.122 126 H CA -0.570 55.478 56.048 0.001 0.000 1.419 126 H CB 0.276 30.056 29.762 0.029 0.000 1.401 126 H HN 0.525 nan 8.280 nan 0.000 0.609 127 L N 2.309 123.634 121.223 0.171 0.000 2.456 127 L HA 0.122 4.462 4.340 -0.000 0.000 0.272 127 L C 0.048 176.883 176.870 -0.059 0.000 1.189 127 L CA 0.339 55.166 54.840 -0.022 0.000 0.846 127 L CB 0.298 42.294 42.059 -0.105 0.000 1.111 127 L HN 0.728 nan 8.230 nan 0.000 0.475 128 E N 2.649 122.741 120.200 -0.181 0.000 2.277 128 E HA 0.301 4.651 4.350 -0.000 0.000 0.274 128 E C -1.094 175.326 176.600 -0.299 0.000 1.022 128 E CA -0.451 55.899 56.400 -0.084 0.000 0.853 128 E CB 1.099 30.790 29.700 -0.016 0.000 1.086 128 E HN 0.514 nan 8.360 nan 0.000 0.397 129 H N 0.944 120.131 119.070 0.195 0.000 2.489 129 H HA 0.419 4.975 4.556 -0.000 0.000 0.343 129 H C -0.620 174.955 175.328 0.412 0.000 1.086 129 H CA -0.513 55.667 56.048 0.219 0.000 1.198 129 H CB 0.950 30.796 29.762 0.139 0.000 1.490 129 H HN 0.295 nan 8.280 nan 0.000 0.504 130 H N 1.723 120.933 119.070 0.233 0.000 2.670 130 H HA 0.407 4.963 4.556 -0.000 0.000 0.361 130 H C -0.296 175.222 175.328 0.316 0.000 1.169 130 H CA -0.684 55.504 56.048 0.233 0.000 1.198 130 H CB 1.237 31.050 29.762 0.086 0.000 1.700 130 H HN 0.802 nan 8.280 nan 0.000 0.542 131 H N -0.485 118.693 119.070 0.179 0.000 3.046 131 H HA 0.137 4.693 4.556 -0.000 0.000 0.363 131 H C -0.948 174.467 175.328 0.146 0.000 1.203 131 H CA -0.721 55.432 56.048 0.176 0.000 1.169 131 H CB 0.639 30.512 29.762 0.183 0.000 1.851 131 H HN 0.742 nan 8.280 nan 0.000 0.546 132 H N 3.425 122.516 119.070 0.036 0.000 3.091 132 H HA 0.057 4.613 4.556 -0.000 0.000 0.289 132 H C -0.475 174.872 175.328 0.032 0.000 0.995 132 H CA 0.366 56.397 56.048 -0.028 0.000 1.461 132 H CB 0.154 29.943 29.762 0.044 0.000 1.510 132 H HN 0.642 nan 8.280 nan 0.000 0.546 133 H N 3.664 122.427 119.070 -0.512 0.000 2.639 133 H HA 0.083 4.639 4.556 -0.000 0.000 0.373 133 H C 0.701 175.857 175.328 -0.287 0.000 1.372 133 H CA 0.120 55.943 56.048 -0.374 0.000 1.448 133 H CB 0.665 30.250 29.762 -0.294 0.000 1.544 133 H HN 0.749 nan 8.280 nan 0.000 0.615 134 H N 0.000 119.020 119.070 -0.084 0.000 2.539 134 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 134 H CA 0.000 56.008 56.048 -0.067 0.000 1.023 134 H CB 0.000 29.708 29.762 -0.089 0.000 1.292 134 H HN 0.000 nan 8.280 nan 0.000 0.496