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 3erw_1_G DATA FIRST_RESID 32 DATA SEQUENCE AVPAVFLXKT IEGEDISIPN KGQKTILHFW TSWCPPCKKE LPQFQSFYDA DATA SEQUENCE HPSDSVKLVT VNLVNSEQNQ QVVEDFIKAN KLTFPIVLDS KGELXKEYHI DATA SEQUENCE ITIPTSFLLN EKGEIEKTKI GPXTAEQLKE WTE 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 32 A HA 0.000 nan 4.320 nan 0.000 0.244 32 A C 0.000 177.552 177.584 -0.054 0.000 1.274 32 A CA 0.000 52.000 52.037 -0.062 0.000 0.836 32 A CB 0.000 18.912 19.000 -0.147 0.000 0.831 33 V N 1.887 121.739 119.914 -0.103 0.000 2.823 33 V HA 0.574 4.694 4.120 -0.000 0.000 0.312 33 V C -2.848 173.184 176.094 -0.104 0.000 1.072 33 V CA -1.812 60.438 62.300 -0.083 0.000 0.937 33 V CB 1.762 33.539 31.823 -0.077 0.000 1.013 33 V HN 0.342 nan 8.190 nan 0.000 0.430 34 P HA 0.583 nan 4.420 nan 0.000 0.280 34 P C -0.907 176.319 177.300 -0.124 0.000 1.300 34 P CA 0.098 63.145 63.100 -0.087 0.000 0.785 34 P CB 0.754 32.417 31.700 -0.060 0.000 0.874 35 A N 2.777 125.495 122.820 -0.170 0.000 2.582 35 A HA 0.559 4.879 4.320 -0.000 0.000 0.297 35 A C -0.756 176.599 177.584 -0.382 0.000 1.059 35 A CA -0.643 51.216 52.037 -0.297 0.000 0.705 35 A CB 1.165 19.918 19.000 -0.411 0.000 1.279 35 A HN 0.393 nan 8.150 nan 0.000 0.404 36 V N -0.301 119.403 119.914 -0.351 0.000 2.732 36 V HA 0.959 5.079 4.120 -0.000 0.000 0.310 36 V C -0.996 174.845 176.094 -0.421 0.000 1.053 36 V CA -0.911 61.242 62.300 -0.243 0.000 0.957 36 V CB 1.297 33.090 31.823 -0.049 0.000 1.018 36 V HN 0.727 nan 8.190 nan 0.000 0.452 37 F N 3.824 123.806 119.950 0.054 0.000 2.458 37 F HA 0.750 5.277 4.527 -0.000 0.000 0.336 37 F C 0.161 175.986 175.800 0.042 0.000 1.114 37 F CA -0.542 57.489 58.000 0.051 0.000 0.987 37 F CB 1.653 40.697 39.000 0.073 0.000 1.130 37 F HN 0.416 nan 8.300 nan 0.000 0.458 41 T N 3.160 117.733 114.554 0.032 0.000 2.795 41 T HA 0.050 4.400 4.350 -0.000 0.000 0.314 41 T C 1.490 176.201 174.700 0.019 0.000 1.069 41 T CA -0.068 62.049 62.100 0.028 0.000 1.071 41 T CB 0.356 69.246 68.868 0.036 0.000 0.988 41 T HN 0.485 nan 8.240 nan 0.000 0.543 42 I N 1.484 122.063 120.570 0.015 0.000 2.454 42 I HA -0.062 4.108 4.170 -0.000 0.000 0.254 42 I C 1.770 177.890 176.117 0.005 0.000 1.156 42 I CA 1.483 62.789 61.300 0.010 0.000 1.433 42 I CB -0.259 37.750 38.000 0.016 0.000 1.082 42 I HN 0.636 nan 8.210 nan 0.000 0.432 43 E N -0.093 120.108 120.200 0.002 0.000 2.445 43 E HA 0.292 4.641 4.350 -0.000 0.000 0.189 43 E C 1.569 178.176 176.600 0.011 0.000 1.069 43 E CA 0.655 57.055 56.400 0.000 0.000 0.871 43 E CB -0.247 29.449 29.700 -0.007 0.000 0.991 43 E HN 0.418 nan 8.360 nan 0.000 0.481 44 G N 1.084 109.893 108.800 0.015 0.000 2.253 44 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.251 44 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.251 44 G C 0.268 175.183 174.900 0.025 0.000 0.998 44 G CA 0.236 45.348 45.100 0.019 0.000 0.621 44 G HN 0.416 nan 8.290 nan 0.000 0.524 45 E N 1.304 121.523 120.200 0.031 0.000 2.415 45 E HA 0.258 4.608 4.350 -0.000 0.000 0.262 45 E C -0.827 175.799 176.600 0.043 0.000 1.038 45 E CA -0.286 56.138 56.400 0.040 0.000 0.921 45 E CB 0.248 29.979 29.700 0.051 0.000 0.950 45 E HN 0.218 nan 8.360 nan 0.000 0.438 46 D N 4.047 124.474 120.400 0.044 0.000 2.316 46 D HA 0.224 4.864 4.640 -0.000 0.000 0.245 46 D C -0.393 175.941 176.300 0.058 0.000 1.171 46 D CA -0.157 53.871 54.000 0.047 0.000 0.856 46 D CB 0.626 41.451 40.800 0.042 0.000 1.090 46 D HN 0.239 nan 8.370 nan 0.000 0.476 47 I N 1.292 121.901 120.570 0.065 0.000 2.693 47 I HA 0.279 4.449 4.170 -0.000 0.000 0.303 47 I C 0.327 176.497 176.117 0.089 0.000 1.025 47 I CA -0.843 60.503 61.300 0.077 0.000 1.086 47 I CB 1.824 39.869 38.000 0.075 0.000 1.268 47 I HN 0.278 nan 8.210 nan 0.000 0.440 48 S N 5.168 120.928 115.700 0.099 0.000 2.632 48 S HA 0.868 5.337 4.470 -0.000 0.000 0.289 48 S C -0.867 173.821 174.600 0.146 0.000 1.115 48 S CA -0.699 57.575 58.200 0.122 0.000 0.889 48 S CB 1.848 65.107 63.200 0.097 0.000 1.116 48 S HN 0.330 nan 8.310 nan 0.000 0.486 49 I N 1.632 122.330 120.570 0.213 0.000 2.531 49 I HA 0.380 4.550 4.170 -0.000 0.000 0.283 49 I C -2.809 173.495 176.117 0.311 0.000 1.083 49 I CA -2.067 59.380 61.300 0.244 0.000 1.071 49 I CB 2.386 40.531 38.000 0.241 0.000 1.210 49 I HN 0.443 nan 8.210 nan 0.000 0.450 50 P HA 0.110 nan 4.420 nan 0.000 0.277 50 P C -0.793 176.576 177.300 0.115 0.000 1.271 50 P CA -0.513 62.674 63.100 0.146 0.000 0.795 50 P CB 0.629 32.399 31.700 0.118 0.000 1.101 51 N N 0.789 119.549 118.700 0.099 0.000 2.518 51 N HA 0.043 4.783 4.740 -0.000 0.000 0.283 51 N C -0.199 175.352 175.510 0.068 0.000 1.119 51 N CA -0.302 52.799 53.050 0.086 0.000 0.983 51 N CB 0.506 39.047 38.487 0.090 0.000 1.139 51 N HN 0.271 nan 8.380 nan 0.000 0.465 52 K N 2.219 122.654 120.400 0.060 0.000 2.466 52 K HA -0.031 4.288 4.320 -0.000 0.000 0.278 52 K C 0.594 177.221 176.600 0.044 0.000 1.048 52 K CA 0.748 57.062 56.287 0.046 0.000 1.088 52 K CB -0.358 32.166 32.500 0.041 0.000 0.884 52 K HN 0.735 nan 8.250 nan 0.000 0.478 53 G N 3.513 112.335 108.800 0.038 0.000 2.412 53 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.297 53 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.297 53 G C -0.327 174.597 174.900 0.040 0.000 0.965 53 G CA 1.049 46.169 45.100 0.034 0.000 1.134 53 G HN 0.719 nan 8.290 nan 0.000 0.511 54 Q N -1.659 118.169 119.800 0.047 0.000 2.594 54 Q HA 0.403 4.743 4.340 -0.000 0.000 0.278 54 Q C -0.607 175.429 176.000 0.060 0.000 0.961 54 Q CA -0.967 54.868 55.803 0.054 0.000 0.844 54 Q CB 1.330 30.106 28.738 0.063 0.000 1.475 54 Q HN 0.266 nan 8.270 nan 0.000 0.389 55 K N 0.628 121.064 120.400 0.060 0.000 2.154 55 K HA 0.498 4.818 4.320 -0.000 0.000 0.264 55 K C -1.110 175.544 176.600 0.090 0.000 1.008 55 K CA 0.137 56.461 56.287 0.062 0.000 0.937 55 K CB 1.168 33.697 32.500 0.048 0.000 1.002 55 K HN 0.513 nan 8.250 nan 0.000 0.469 56 T N 2.963 117.574 114.554 0.095 0.000 2.848 56 T HA 0.411 4.761 4.350 -0.000 0.000 0.285 56 T C -0.299 174.492 174.700 0.152 0.000 0.995 56 T CA -0.631 61.545 62.100 0.127 0.000 0.970 56 T CB 0.662 69.600 68.868 0.117 0.000 0.976 56 T HN 0.363 nan 8.240 nan 0.000 0.441 57 I N 3.673 124.370 120.570 0.212 0.000 2.297 57 I HA 0.325 4.495 4.170 -0.000 0.000 0.291 57 I C -0.658 175.611 176.117 0.255 0.000 1.033 57 I CA -0.755 60.713 61.300 0.281 0.000 1.253 57 I CB 0.981 39.196 38.000 0.358 0.000 1.396 57 I HN 0.292 nan 8.210 nan 0.000 0.476 58 L N 7.929 129.303 121.223 0.252 0.000 2.282 58 L HA 0.453 4.793 4.340 -0.000 0.000 0.288 58 L C -0.735 176.262 176.870 0.212 0.000 1.033 58 L CA -0.141 54.782 54.840 0.138 0.000 0.807 58 L CB 0.806 42.889 42.059 0.040 0.000 1.209 58 L HN 0.467 nan 8.230 nan 0.000 0.423 59 H N 4.099 123.098 119.070 -0.117 0.000 2.589 59 H HA 0.567 5.123 4.556 -0.000 0.000 0.351 59 H C -1.716 173.474 175.328 -0.231 0.000 1.074 59 H CA -0.589 55.377 56.048 -0.137 0.000 1.203 59 H CB 1.006 30.520 29.762 -0.413 0.000 1.558 59 H HN 0.463 nan 8.280 nan 0.000 0.522 60 F N 6.032 125.693 119.950 -0.482 0.000 2.458 60 F HA 0.418 4.945 4.527 -0.000 0.000 0.336 60 F C -0.570 174.970 175.800 -0.434 0.000 1.114 60 F CA -0.347 57.433 58.000 -0.366 0.000 0.987 60 F CB 1.053 39.938 39.000 -0.192 0.000 1.130 60 F HN 0.534 nan 8.300 nan 0.000 0.458 61 W N 1.353 122.439 121.300 -0.357 0.000 3.005 61 W HA 0.668 5.328 4.660 -0.000 0.000 0.343 61 W C -1.828 174.515 176.519 -0.293 0.000 1.243 61 W CA -1.107 56.026 57.345 -0.354 0.000 1.186 61 W CB 0.870 30.105 29.460 -0.375 0.000 1.453 61 W HN 0.576 nan 8.180 nan 0.000 0.575 62 T N -2.005 112.418 114.554 -0.217 0.000 2.901 62 T HA 0.389 4.739 4.350 -0.000 0.000 0.293 62 T C 0.851 175.418 174.700 -0.223 0.000 1.084 62 T CA 0.132 61.955 62.100 -0.462 0.000 1.008 62 T CB 1.661 70.050 68.868 -0.799 0.000 1.170 62 T HN 0.627 nan 8.240 nan 0.000 0.509 63 S N 0.094 115.572 115.700 -0.369 0.000 2.428 63 S HA -0.064 4.406 4.470 -0.000 0.000 0.230 63 S C 1.692 176.080 174.600 -0.354 0.000 1.014 63 S CA 0.463 58.250 58.200 -0.689 0.000 0.957 63 S CB -0.723 61.761 63.200 -1.192 0.000 0.784 63 S HN 0.910 nan 8.310 nan 0.000 0.499 64 W N 0.696 121.898 121.300 -0.165 0.000 2.942 64 W HA 0.392 5.052 4.660 -0.000 0.000 0.263 64 W C 0.720 177.235 176.519 -0.007 0.000 1.296 64 W CA -0.745 56.562 57.345 -0.063 0.000 1.504 64 W CB -1.233 28.196 29.460 -0.053 0.000 1.096 64 W HN 0.268 nan 8.180 nan 0.000 0.639 65 C N 6.040 124.971 119.300 -0.615 0.000 2.648 65 C HA 0.049 4.509 4.460 -0.000 0.000 0.406 65 C C -0.245 174.682 174.990 -0.106 0.000 1.406 65 C CA -1.064 57.667 59.018 -0.478 0.000 1.610 65 C CB 0.015 27.391 27.740 -0.606 0.000 2.451 65 C HN 0.023 nan 8.230 nan 0.000 0.608 66 P HA -0.078 nan 4.420 nan 0.000 0.215 66 P C -1.551 175.767 177.300 0.031 0.000 1.157 66 P CA 2.160 65.292 63.100 0.054 0.000 0.874 66 P CB -0.744 31.000 31.700 0.075 0.000 0.790 67 P HA -0.049 nan 4.420 nan 0.000 0.219 67 P C 1.209 178.523 177.300 0.024 0.000 1.150 67 P CA 1.099 64.208 63.100 0.014 0.000 0.814 67 P CB -0.523 31.180 31.700 0.006 0.000 0.787 68 C N -0.214 119.092 119.300 0.010 0.000 2.436 68 C HA -0.099 4.361 4.460 -0.000 0.000 0.277 68 C C 2.627 177.645 174.990 0.047 0.000 1.241 68 C CA 0.840 59.883 59.018 0.040 0.000 1.721 68 C CB -1.344 26.419 27.740 0.037 0.000 2.043 68 C HN 0.251 nan 8.230 nan 0.000 0.472 69 K N 1.358 121.797 120.400 0.065 0.000 2.059 69 K HA -0.252 4.068 4.320 -0.000 0.000 0.212 69 K C 1.990 178.652 176.600 0.103 0.000 1.050 69 K CA 2.077 58.447 56.287 0.138 0.000 0.927 69 K CB -0.150 32.442 32.500 0.153 0.000 0.714 69 K HN 0.676 nan 8.250 nan 0.000 0.447 70 K N -0.350 120.091 120.400 0.068 0.000 2.418 70 K HA -0.071 4.249 4.320 -0.000 0.000 0.195 70 K C 1.650 178.269 176.600 0.032 0.000 1.035 70 K CA 1.109 57.424 56.287 0.047 0.000 1.003 70 K CB 0.290 32.811 32.500 0.035 0.000 0.793 70 K HN 0.191 nan 8.250 nan 0.000 0.494 71 E N 0.599 120.823 120.200 0.039 0.000 2.340 71 E HA -0.034 4.316 4.350 -0.000 0.000 0.194 71 E C 1.495 178.140 176.600 0.076 0.000 0.996 71 E CA -0.026 56.401 56.400 0.045 0.000 0.869 71 E CB 0.220 29.963 29.700 0.072 0.000 0.835 71 E HN 0.170 nan 8.360 nan 0.000 0.493 72 L N 1.376 122.618 121.223 0.032 0.000 2.079 72 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 72 L C -0.844 176.090 176.870 0.105 0.000 1.081 72 L CA 1.685 56.531 54.840 0.010 0.000 0.752 72 L CB -1.591 40.451 42.059 -0.028 0.000 0.896 72 L HN 0.164 nan 8.230 nan 0.000 0.433 73 P HA -0.156 nan 4.420 nan 0.000 0.220 73 P C 1.634 178.967 177.300 0.054 0.000 1.148 73 P CA 0.824 63.967 63.100 0.071 0.000 0.803 73 P CB 0.169 31.888 31.700 0.032 0.000 0.782 74 Q N -1.490 118.316 119.800 0.011 0.000 2.119 74 Q HA -0.065 4.275 4.340 -0.000 0.000 0.201 74 Q C 1.677 177.575 176.000 -0.170 0.000 0.972 74 Q CA 1.626 57.370 55.803 -0.099 0.000 0.847 74 Q CB -0.901 27.730 28.738 -0.178 0.000 0.903 74 Q HN 0.214 nan 8.270 nan 0.000 0.433 75 F N -0.699 119.115 119.950 -0.226 0.000 2.293 75 F HA -0.092 4.435 4.527 -0.000 0.000 0.297 75 F C 2.352 178.083 175.800 -0.117 0.000 1.089 75 F CA 0.859 58.658 58.000 -0.335 0.000 1.377 75 F CB -0.054 38.407 39.000 -0.898 0.000 1.051 75 F HN 0.125 nan 8.300 nan 0.000 0.511 76 Q N 0.339 120.292 119.800 0.256 0.000 2.050 76 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 76 Q C 2.460 178.623 176.000 0.271 0.000 0.980 76 Q CA 2.161 58.218 55.803 0.424 0.000 0.840 76 Q CB -0.674 28.269 28.738 0.341 0.000 0.898 76 Q HN 0.239 nan 8.270 nan 0.000 0.424 77 S N -0.798 114.995 115.700 0.155 0.000 2.353 77 S HA -0.186 4.284 4.470 -0.000 0.000 0.222 77 S C 1.806 176.469 174.600 0.104 0.000 1.035 77 S CA 1.383 59.641 58.200 0.097 0.000 1.025 77 S CB -0.749 62.478 63.200 0.044 0.000 0.902 77 S HN 0.556 nan 8.310 nan 0.000 0.440 78 F N 1.208 121.126 119.950 -0.054 0.000 2.095 78 F HA -0.103 4.424 4.527 -0.000 0.000 0.298 78 F C 2.062 177.884 175.800 0.037 0.000 1.104 78 F CA 1.892 59.845 58.000 -0.078 0.000 1.232 78 F CB -1.159 37.701 39.000 -0.233 0.000 0.987 78 F HN 0.401 nan 8.300 nan 0.000 0.475 79 Y N 1.413 121.548 120.300 -0.275 0.000 2.165 79 Y HA -0.221 4.329 4.550 -0.000 0.000 0.286 79 Y C 2.195 178.027 175.900 -0.113 0.000 1.155 79 Y CA 2.201 60.154 58.100 -0.246 0.000 1.164 79 Y CB -0.797 37.718 38.460 0.092 0.000 0.978 79 Y HN 0.105 nan 8.280 nan 0.000 0.513 80 D N -0.216 120.179 120.400 -0.007 0.000 2.144 80 D HA -0.113 4.527 4.640 -0.000 0.000 0.200 80 D C 2.169 178.401 176.300 -0.114 0.000 0.978 80 D CA 1.362 55.323 54.000 -0.065 0.000 0.833 80 D CB -0.417 40.407 40.800 0.041 0.000 0.961 80 D HN 0.467 nan 8.370 nan 0.000 0.470 81 A N -0.163 122.593 122.820 -0.106 0.000 2.067 81 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 81 A C 0.535 178.064 177.584 -0.092 0.000 1.156 81 A CA 0.817 52.804 52.037 -0.083 0.000 0.683 81 A CB -0.655 18.314 19.000 -0.051 0.000 0.808 81 A HN 0.387 nan 8.150 nan 0.000 0.455 82 H N -0.843 118.017 119.070 -0.349 0.000 2.591 82 H HA -0.107 4.449 4.556 -0.000 0.000 0.325 82 H C -1.775 173.424 175.328 -0.214 0.000 1.096 82 H CA 0.397 56.232 56.048 -0.355 0.000 1.108 82 H CB -1.276 28.303 29.762 -0.306 0.000 1.590 82 H HN 0.332 nan 8.280 nan 0.000 0.399 83 P HA -0.060 nan 4.420 nan 0.000 0.216 83 P C 0.185 177.356 177.300 -0.216 0.000 1.153 83 P CA 1.492 64.494 63.100 -0.163 0.000 0.848 83 P CB 0.464 32.159 31.700 -0.008 0.000 0.787 84 S N -1.525 113.964 115.700 -0.350 0.000 2.536 84 S HA 0.274 4.744 4.470 -0.000 0.000 0.298 84 S C 0.147 174.519 174.600 -0.380 0.000 1.083 84 S CA -0.683 57.368 58.200 -0.248 0.000 0.995 84 S CB 0.882 64.039 63.200 -0.072 0.000 1.058 84 S HN -0.159 nan 8.310 nan 0.000 0.488 85 D N 1.236 121.554 120.400 -0.137 0.000 2.392 85 D HA 0.100 4.740 4.640 -0.000 0.000 0.206 85 D C 1.195 177.507 176.300 0.021 0.000 1.046 85 D CA 0.533 54.530 54.000 -0.004 0.000 0.865 85 D CB 0.387 41.228 40.800 0.068 0.000 0.969 85 D HN 0.540 nan 8.370 nan 0.000 0.509 86 S N -0.412 115.292 115.700 0.007 0.000 2.577 86 S HA 0.221 4.691 4.470 -0.000 0.000 0.219 86 S C 0.459 175.085 174.600 0.045 0.000 0.962 86 S CA -0.420 57.798 58.200 0.030 0.000 0.921 86 S CB 0.720 63.935 63.200 0.025 0.000 0.789 86 S HN -0.157 nan 8.310 nan 0.000 0.497 87 V N 1.796 121.738 119.914 0.047 0.000 2.638 87 V HA 0.509 4.629 4.120 -0.000 0.000 0.306 87 V C -0.540 175.626 176.094 0.121 0.000 1.052 87 V CA -0.749 61.607 62.300 0.093 0.000 0.885 87 V CB 2.092 33.992 31.823 0.128 0.000 0.999 87 V HN 0.106 nan 8.190 nan 0.000 0.424 88 K N 3.575 124.065 120.400 0.150 0.000 2.274 88 K HA 0.515 4.835 4.320 -0.000 0.000 0.262 88 K C -1.150 175.586 176.600 0.226 0.000 0.961 88 K CA -0.808 55.585 56.287 0.177 0.000 0.833 88 K CB 1.817 34.405 32.500 0.148 0.000 1.102 88 K HN 0.578 nan 8.250 nan 0.000 0.436 89 L N 5.616 127.010 121.223 0.285 0.000 2.278 89 L HA 0.290 4.630 4.340 -0.000 0.000 0.287 89 L C -0.689 176.322 176.870 0.235 0.000 1.072 89 L CA -0.293 54.739 54.840 0.321 0.000 0.819 89 L CB 0.981 43.307 42.059 0.444 0.000 1.176 89 L HN 0.290 nan 8.230 nan 0.000 0.435 90 V N 4.107 124.126 119.914 0.175 0.000 2.604 90 V HA 0.698 4.818 4.120 -0.000 0.000 0.305 90 V C -0.339 175.790 176.094 0.058 0.000 1.043 90 V CA 0.011 62.378 62.300 0.111 0.000 0.888 90 V CB 2.081 33.944 31.823 0.066 0.000 0.995 90 V HN 0.839 nan 8.190 nan 0.000 0.429 91 T N 5.392 119.996 114.554 0.084 0.000 2.829 91 T HA 0.654 5.004 4.350 -0.000 0.000 0.280 91 T C -0.848 173.863 174.700 0.018 0.000 0.999 91 T CA -0.295 61.874 62.100 0.116 0.000 0.983 91 T CB 1.490 70.567 68.868 0.349 0.000 0.968 91 T HN 0.758 nan 8.240 nan 0.000 0.446 92 V N 5.251 125.027 119.914 -0.230 0.000 2.350 92 V HA 0.414 4.534 4.120 -0.000 0.000 0.285 92 V C 0.336 176.061 176.094 -0.615 0.000 1.014 92 V CA -1.164 60.868 62.300 -0.448 0.000 0.831 92 V CB 1.378 32.685 31.823 -0.860 0.000 1.000 92 V HN 0.798 nan 8.190 nan 0.000 0.433 93 N N 4.695 122.999 118.700 -0.661 0.000 2.488 93 N HA 0.289 5.029 4.740 -0.000 0.000 0.274 93 N C -0.519 174.675 175.510 -0.527 0.000 1.111 93 N CA -0.496 51.941 53.050 -1.022 0.000 0.974 93 N CB 1.325 39.233 38.487 -0.966 0.000 1.089 93 N HN 0.641 nan 8.380 nan 0.000 0.465 94 L N 4.947 125.890 121.223 -0.466 0.000 2.399 94 L HA 0.111 4.451 4.340 -0.000 0.000 0.257 94 L C 1.769 178.535 176.870 -0.174 0.000 1.236 94 L CA -0.314 54.398 54.840 -0.213 0.000 1.144 94 L CB 0.694 42.671 42.059 -0.135 0.000 1.379 94 L HN 0.456 nan 8.230 nan 0.000 0.414 95 V N 2.876 122.694 119.914 -0.160 0.000 2.490 95 V HA -0.256 3.864 4.120 -0.000 0.000 0.250 95 V C 1.735 177.802 176.094 -0.044 0.000 1.061 95 V CA 2.127 64.360 62.300 -0.113 0.000 1.064 95 V CB -0.198 31.566 31.823 -0.098 0.000 0.670 95 V HN 0.836 nan 8.190 nan 0.000 0.461 96 N N -0.295 118.387 118.700 -0.030 0.000 2.550 96 N HA -0.039 4.701 4.740 -0.000 0.000 0.186 96 N C 1.162 176.685 175.510 0.022 0.000 1.110 96 N CA 0.888 53.935 53.050 -0.005 0.000 0.912 96 N CB 0.027 38.511 38.487 -0.005 0.000 0.968 96 N HN 0.380 nan 8.380 nan 0.000 0.448 97 S N -0.047 115.684 115.700 0.051 0.000 2.582 97 S HA 0.155 4.625 4.470 -0.000 0.000 0.234 97 S C -0.034 174.721 174.600 0.259 0.000 0.961 97 S CA -0.017 58.275 58.200 0.154 0.000 0.953 97 S CB 0.330 63.655 63.200 0.209 0.000 0.800 97 S HN 0.219 nan 8.310 nan 0.000 0.471 98 E N 0.725 120.999 120.200 0.124 0.000 2.249 98 E HA 0.279 4.629 4.350 -0.000 0.000 0.263 98 E C 0.570 177.182 176.600 0.020 0.000 0.950 98 E CA -0.585 55.885 56.400 0.117 0.000 0.827 98 E CB 0.725 30.455 29.700 0.050 0.000 1.220 98 E HN -0.102 nan 8.360 nan 0.000 0.411 99 Q N 1.141 120.940 119.800 -0.002 0.000 2.029 99 Q HA -0.212 4.128 4.340 -0.000 0.000 0.209 99 Q C 0.088 176.081 176.000 -0.011 0.000 0.999 99 Q CA 2.257 58.045 55.803 -0.025 0.000 0.857 99 Q CB -0.004 28.725 28.738 -0.015 0.000 0.926 99 Q HN 0.684 nan 8.270 nan 0.000 0.415 100 N N -3.904 114.798 118.700 0.002 0.000 3.308 100 N HA 0.065 4.805 4.740 -0.000 0.000 0.276 100 N C -0.287 175.225 175.510 0.004 0.000 1.533 100 N CA -0.203 52.847 53.050 0.001 0.000 0.878 100 N CB -0.037 38.451 38.487 0.002 0.000 1.566 100 N HN -0.007 nan 8.380 nan 0.000 0.546 101 Q N -1.084 118.716 119.800 0.001 0.000 2.123 101 Q HA -0.143 4.197 4.340 -0.000 0.000 0.199 101 Q C 1.370 177.381 176.000 0.018 0.000 0.966 101 Q CA 1.452 57.256 55.803 0.000 0.000 0.845 101 Q CB -0.028 28.708 28.738 -0.003 0.000 0.907 101 Q HN 0.621 nan 8.270 nan 0.000 0.439 102 Q N 0.126 119.939 119.800 0.023 0.000 2.096 102 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 102 Q C 1.925 177.958 176.000 0.055 0.000 0.982 102 Q CA 1.864 57.688 55.803 0.034 0.000 0.850 102 Q CB -0.389 28.366 28.738 0.027 0.000 0.901 102 Q HN 0.322 nan 8.270 nan 0.000 0.422 103 V N -0.561 119.387 119.914 0.056 0.000 2.287 103 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 103 V C 2.266 178.438 176.094 0.129 0.000 1.053 103 V CA 1.740 64.091 62.300 0.085 0.000 1.027 103 V CB -0.654 31.208 31.823 0.065 0.000 0.646 103 V HN 0.271 nan 8.190 nan 0.000 0.447 104 V N -0.521 119.448 119.914 0.091 0.000 2.261 104 V HA -0.300 3.819 4.120 -0.000 0.000 0.246 104 V C 2.419 178.626 176.094 0.189 0.000 1.047 104 V CA 2.255 64.628 62.300 0.122 0.000 1.015 104 V CB -0.774 31.056 31.823 0.012 0.000 0.642 104 V HN 0.506 nan 8.190 nan 0.000 0.446 105 E N 0.543 120.809 120.200 0.111 0.000 2.086 105 E HA -0.277 4.073 4.350 -0.000 0.000 0.205 105 E C 1.909 178.574 176.600 0.108 0.000 1.027 105 E CA 2.113 58.568 56.400 0.092 0.000 0.830 105 E CB -0.393 29.340 29.700 0.055 0.000 0.751 105 E HN 0.641 nan 8.360 nan 0.000 0.456 106 D N -0.832 119.638 120.400 0.116 0.000 2.117 106 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 106 D C 1.760 178.141 176.300 0.135 0.000 0.987 106 D CA 0.763 54.826 54.000 0.104 0.000 0.829 106 D CB -0.460 40.401 40.800 0.102 0.000 0.961 106 D HN 0.176 nan 8.370 nan 0.000 0.460 107 F N 1.357 121.345 119.950 0.063 0.000 2.069 107 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 107 F C 2.197 178.035 175.800 0.063 0.000 1.113 107 F CA 1.227 59.276 58.000 0.082 0.000 1.214 107 F CB -0.262 38.822 39.000 0.139 0.000 0.978 107 F HN -0.143 nan 8.300 nan 0.000 0.474 108 I N 0.339 121.044 120.570 0.225 0.000 2.163 108 I HA -0.355 3.815 4.170 -0.000 0.000 0.243 108 I C 2.564 178.630 176.117 -0.086 0.000 1.085 108 I CA 1.838 63.172 61.300 0.057 0.000 1.347 108 I CB -0.621 37.447 38.000 0.115 0.000 1.044 108 I HN 0.142 nan 8.210 nan 0.000 0.408 109 K N 1.108 121.486 120.400 -0.036 0.000 2.002 109 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 109 K C 2.233 178.780 176.600 -0.088 0.000 1.048 109 K CA 1.698 57.953 56.287 -0.052 0.000 0.930 109 K CB -0.202 32.289 32.500 -0.015 0.000 0.714 109 K HN 0.297 nan 8.250 nan 0.000 0.438 110 A N 1.391 124.152 122.820 -0.098 0.000 1.940 110 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 110 A C 1.558 179.031 177.584 -0.186 0.000 1.176 110 A CA 1.671 53.636 52.037 -0.119 0.000 0.631 110 A CB -0.431 18.511 19.000 -0.096 0.000 0.814 110 A HN 0.435 nan 8.150 nan 0.000 0.446 111 N N -0.361 118.154 118.700 -0.308 0.000 2.336 111 N HA 0.026 4.766 4.740 -0.000 0.000 0.189 111 N C -0.593 174.787 175.510 -0.217 0.000 1.113 111 N CA 0.262 53.116 53.050 -0.326 0.000 0.858 111 N CB 0.115 38.250 38.487 -0.585 0.000 0.970 111 N HN 0.415 nan 8.380 nan 0.000 0.471 112 K N 0.706 121.000 120.400 -0.176 0.000 3.077 112 K HA -0.174 4.146 4.320 -0.000 0.000 0.264 112 K C -0.877 175.621 176.600 -0.170 0.000 1.008 112 K CA 0.296 56.503 56.287 -0.134 0.000 0.740 112 K CB -1.174 31.274 32.500 -0.086 0.000 1.273 112 K HN 0.069 nan 8.250 nan 0.000 0.477 113 L N 0.616 121.683 121.223 -0.261 0.000 2.361 113 L HA 0.066 4.406 4.340 -0.000 0.000 0.278 113 L C 1.545 178.096 176.870 -0.530 0.000 1.113 113 L CA 0.901 55.456 54.840 -0.475 0.000 0.849 113 L CB 1.092 42.805 42.059 -0.577 0.000 1.155 113 L HN 0.125 nan 8.230 nan 0.000 0.452 114 T N 2.743 116.967 114.554 -0.551 0.000 2.975 114 T HA 0.198 4.548 4.350 -0.000 0.000 0.257 114 T C 0.471 174.862 174.700 -0.514 0.000 1.003 114 T CA -0.195 61.705 62.100 -0.334 0.000 0.932 114 T CB -0.041 68.801 68.868 -0.042 0.000 1.087 114 T HN 0.324 nan 8.240 nan 0.000 0.512 115 F N 1.738 121.348 119.950 -0.566 0.000 2.480 115 F HA 0.520 5.047 4.527 -0.000 0.000 0.319 115 F C -2.728 172.828 175.800 -0.407 0.000 1.230 115 F CA -3.135 54.259 58.000 -1.009 0.000 1.285 115 F CB -1.014 37.548 39.000 -0.729 0.000 1.208 115 F HN -0.246 nan 8.300 nan 0.000 0.579 116 P HA 0.212 nan 4.420 nan 0.000 0.266 116 P C -0.707 176.690 177.300 0.161 0.000 1.215 116 P CA 0.415 63.551 63.100 0.060 0.000 0.763 116 P CB 0.397 32.159 31.700 0.104 0.000 0.806 117 I N 3.469 124.100 120.570 0.101 0.000 2.406 117 I HA 0.339 4.509 4.170 -0.000 0.000 0.290 117 I C -0.252 175.904 176.117 0.064 0.000 0.999 117 I CA -0.957 60.439 61.300 0.160 0.000 1.124 117 I CB 2.123 40.246 38.000 0.205 0.000 1.289 117 I HN -0.019 nan 8.210 nan 0.000 0.441 118 V N 6.860 126.784 119.914 0.018 0.000 2.513 118 V HA 0.398 4.518 4.120 -0.000 0.000 0.299 118 V C -0.375 175.660 176.094 -0.098 0.000 1.035 118 V CA -0.719 61.559 62.300 -0.037 0.000 0.889 118 V CB 2.167 33.956 31.823 -0.057 0.000 0.988 118 V HN 0.345 nan 8.190 nan 0.000 0.440 119 L N 3.788 124.963 121.223 -0.081 0.000 2.276 119 L HA 0.394 4.734 4.340 -0.000 0.000 0.286 119 L C 0.395 177.213 176.870 -0.087 0.000 1.061 119 L CA -0.016 54.759 54.840 -0.108 0.000 0.807 119 L CB 0.812 42.827 42.059 -0.072 0.000 1.177 119 L HN 0.591 nan 8.230 nan 0.000 0.429 120 D N 0.974 121.313 120.400 -0.103 0.000 2.688 120 D HA 0.080 4.720 4.640 -0.000 0.000 0.228 120 D C 0.993 177.273 176.300 -0.033 0.000 1.116 120 D CA 0.304 54.271 54.000 -0.055 0.000 1.023 120 D CB 0.422 41.206 40.800 -0.027 0.000 1.100 120 D HN 0.501 nan 8.370 nan 0.000 0.487 121 S N 0.948 116.634 115.700 -0.024 0.000 2.383 121 S HA -0.091 4.379 4.470 -0.000 0.000 0.227 121 S C 1.659 176.260 174.600 0.001 0.000 1.026 121 S CA 0.761 58.953 58.200 -0.013 0.000 0.981 121 S CB 0.200 63.396 63.200 -0.006 0.000 0.818 121 S HN 0.332 nan 8.310 nan 0.000 0.472 122 K N 0.318 120.726 120.400 0.014 0.000 2.393 122 K HA 0.254 4.574 4.320 -0.000 0.000 0.193 122 K C 1.302 177.917 176.600 0.025 0.000 1.026 122 K CA 0.604 56.905 56.287 0.024 0.000 1.064 122 K CB -0.192 32.332 32.500 0.040 0.000 0.833 122 K HN 0.433 nan 8.250 nan 0.000 0.521 123 G N 1.794 110.605 108.800 0.018 0.000 2.143 123 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.248 123 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.248 123 G C 0.792 175.707 174.900 0.025 0.000 0.991 123 G CA 0.526 45.636 45.100 0.015 0.000 0.689 123 G HN 0.266 nan 8.290 nan 0.000 0.522 124 E N -0.916 119.312 120.200 0.048 0.000 2.112 124 E HA 0.091 4.441 4.350 -0.000 0.000 0.190 124 E C 1.792 178.419 176.600 0.045 0.000 0.979 124 E CA 0.319 56.774 56.400 0.092 0.000 0.814 124 E CB -0.037 29.788 29.700 0.209 0.000 0.762 124 E HN 0.445 nan 8.360 nan 0.000 0.460 128 E N 0.198 120.283 120.200 -0.192 0.000 2.150 128 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 128 E C 0.766 176.937 176.600 -0.716 0.000 0.985 128 E CA 1.692 57.882 56.400 -0.350 0.000 0.814 128 E CB -0.008 29.652 29.700 -0.068 0.000 0.752 128 E HN 0.506 nan 8.360 nan 0.000 0.466 129 Y N -0.654 119.406 120.300 -0.399 0.000 2.485 129 Y HA 0.244 4.794 4.550 -0.000 0.000 0.260 129 Y C -0.381 175.380 175.900 -0.231 0.000 1.173 129 Y CA 0.252 58.122 58.100 -0.383 0.000 1.252 129 Y CB -0.130 38.090 38.460 -0.401 0.000 1.123 129 Y HN 0.118 nan 8.280 nan 0.000 0.524 130 H N -0.648 118.405 119.070 -0.028 0.000 2.692 130 H HA -0.154 4.402 4.556 -0.000 0.000 0.316 130 H C -0.543 174.770 175.328 -0.025 0.000 1.176 130 H CA 0.010 56.045 56.048 -0.022 0.000 1.142 130 H CB -1.573 28.187 29.762 -0.002 0.000 1.475 130 H HN 0.089 nan 8.280 nan 0.000 0.423 131 I N 1.839 122.378 120.570 -0.051 0.000 2.436 131 I HA -0.041 4.129 4.170 -0.000 0.000 0.289 131 I C 1.352 177.432 176.117 -0.062 0.000 1.083 131 I CA 0.200 61.420 61.300 -0.133 0.000 1.372 131 I CB 0.421 38.158 38.000 -0.439 0.000 1.408 131 I HN 0.441 nan 8.210 nan 0.000 0.516 132 I N 4.052 124.609 120.570 -0.022 0.000 4.456 132 I HA 0.088 4.258 4.170 -0.000 0.000 0.329 132 I C 0.609 176.720 176.117 -0.011 0.000 1.313 132 I CA 0.614 61.911 61.300 -0.005 0.000 1.205 132 I CB 0.238 38.247 38.000 0.016 0.000 1.179 132 I HN 0.386 nan 8.210 nan 0.000 0.419 133 T N 4.566 119.106 114.554 -0.024 0.000 2.893 133 T HA 0.735 5.084 4.350 -0.000 0.000 0.291 133 T C -0.168 174.504 174.700 -0.047 0.000 1.028 133 T CA -0.373 61.712 62.100 -0.024 0.000 0.995 133 T CB 2.753 71.614 68.868 -0.011 0.000 1.051 133 T HN 0.104 nan 8.240 nan 0.000 0.470 134 I N -0.294 120.244 120.570 -0.053 0.000 2.686 134 I HA 0.709 4.879 4.170 -0.000 0.000 0.295 134 I C -3.141 172.947 176.117 -0.047 0.000 1.114 134 I CA -3.219 58.044 61.300 -0.061 0.000 1.038 134 I CB 2.370 40.306 38.000 -0.107 0.000 1.238 134 I HN 0.302 nan 8.210 nan 0.000 0.420 135 P HA 0.378 nan 4.420 nan 0.000 0.277 135 P C -0.872 176.444 177.300 0.028 0.000 1.240 135 P CA -0.082 63.035 63.100 0.028 0.000 0.798 135 P CB 1.097 32.903 31.700 0.178 0.000 0.979 136 T N 0.963 115.531 114.554 0.023 0.000 2.916 136 T HA 0.534 4.883 4.350 -0.000 0.000 0.298 136 T C -0.783 173.934 174.700 0.027 0.000 1.031 136 T CA -0.486 61.588 62.100 -0.042 0.000 0.993 136 T CB 0.986 69.775 68.868 -0.131 0.000 1.045 136 T HN 0.177 nan 8.240 nan 0.000 0.454 137 S N 1.828 117.480 115.700 -0.080 0.000 2.536 137 S HA 0.816 5.286 4.470 -0.000 0.000 0.287 137 S C -1.332 173.235 174.600 -0.055 0.000 1.101 137 S CA -0.734 57.542 58.200 0.127 0.000 0.950 137 S CB 0.884 64.286 63.200 0.337 0.000 1.056 137 S HN 0.536 nan 8.310 nan 0.000 0.481 138 F N 1.272 121.443 119.950 0.368 0.000 2.577 138 F HA 0.560 5.087 4.527 -0.000 0.000 0.318 138 F C -0.283 175.508 175.800 -0.014 0.000 1.065 138 F CA -0.963 57.129 58.000 0.153 0.000 0.929 138 F CB 1.150 40.214 39.000 0.107 0.000 1.237 138 F HN 0.235 nan 8.300 nan 0.000 0.468 139 L N 4.296 125.410 121.223 -0.182 0.000 2.294 139 L HA 0.560 4.900 4.340 -0.000 0.000 0.283 139 L C -1.318 175.504 176.870 -0.080 0.000 1.015 139 L CA -0.489 54.181 54.840 -0.284 0.000 0.831 139 L CB 0.923 42.504 42.059 -0.797 0.000 1.217 139 L HN 0.560 nan 8.230 nan 0.000 0.420 140 L N 3.986 125.221 121.223 0.020 0.000 2.331 140 L HA 0.459 4.799 4.340 -0.000 0.000 0.275 140 L C 0.013 176.899 176.870 0.028 0.000 1.022 140 L CA -0.958 53.910 54.840 0.047 0.000 0.812 140 L CB 1.652 43.770 42.059 0.099 0.000 1.257 140 L HN 0.624 nan 8.230 nan 0.000 0.435 141 N N 0.234 118.948 118.700 0.023 0.000 2.418 141 N HA 0.076 4.816 4.740 -0.000 0.000 0.283 141 N C 0.357 175.890 175.510 0.038 0.000 1.267 141 N CA -0.579 52.483 53.050 0.021 0.000 0.975 141 N CB 0.251 38.744 38.487 0.009 0.000 1.167 141 N HN 0.543 nan 8.380 nan 0.000 0.581 142 E N -0.808 119.412 120.200 0.034 0.000 2.333 142 E HA -0.111 4.239 4.350 -0.000 0.000 0.198 142 E C 0.483 177.105 176.600 0.037 0.000 1.007 142 E CA 0.869 57.293 56.400 0.039 0.000 0.845 142 E CB -0.137 29.581 29.700 0.031 0.000 0.766 142 E HN 0.548 nan 8.360 nan 0.000 0.507 143 K N -0.548 119.871 120.400 0.032 0.000 2.374 143 K HA 0.140 4.460 4.320 -0.000 0.000 0.196 143 K C 0.991 177.612 176.600 0.035 0.000 1.023 143 K CA 0.449 56.752 56.287 0.026 0.000 1.103 143 K CB 0.951 33.460 32.500 0.015 0.000 0.848 143 K HN 0.169 nan 8.250 nan 0.000 0.528 144 G N 2.165 110.998 108.800 0.055 0.000 2.143 144 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.249 144 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.249 144 G C -0.413 174.528 174.900 0.067 0.000 0.981 144 G CA -0.038 45.112 45.100 0.083 0.000 0.665 144 G HN 0.398 nan 8.290 nan 0.000 0.528 145 E N -0.237 119.988 120.200 0.042 0.000 2.331 145 E HA 0.461 4.811 4.350 -0.000 0.000 0.272 145 E C 0.673 177.297 176.600 0.040 0.000 1.036 145 E CA -0.539 55.880 56.400 0.030 0.000 0.864 145 E CB 1.073 30.782 29.700 0.016 0.000 1.035 145 E HN 0.369 nan 8.360 nan 0.000 0.408 146 I N 3.377 123.974 120.570 0.046 0.000 2.363 146 I HA -0.012 4.158 4.170 -0.000 0.000 0.292 146 I C 1.080 177.216 176.117 0.033 0.000 1.075 146 I CA 0.278 61.621 61.300 0.071 0.000 1.333 146 I CB 0.415 38.489 38.000 0.124 0.000 1.415 146 I HN 0.625 nan 8.210 nan 0.000 0.502 147 E N 4.964 125.149 120.200 -0.025 0.000 2.102 147 E HA 0.059 4.409 4.350 -0.000 0.000 0.190 147 E C -0.046 176.478 176.600 -0.128 0.000 0.971 147 E CA 0.680 57.031 56.400 -0.082 0.000 0.821 147 E CB 0.433 30.053 29.700 -0.132 0.000 0.777 147 E HN 0.455 nan 8.360 nan 0.000 0.460 148 K N 1.005 121.266 120.400 -0.233 0.000 2.422 148 K HA 0.426 4.746 4.320 -0.000 0.000 0.251 148 K C -0.847 175.713 176.600 -0.066 0.000 0.933 148 K CA -0.406 55.720 56.287 -0.268 0.000 0.798 148 K CB 2.227 34.230 32.500 -0.827 0.000 1.238 148 K HN -0.165 nan 8.250 nan 0.000 0.428 149 T N 1.764 116.382 114.554 0.107 0.000 2.848 149 T HA 0.362 4.711 4.350 -0.000 0.000 0.285 149 T C -0.745 174.049 174.700 0.158 0.000 0.995 149 T CA -0.769 61.406 62.100 0.124 0.000 0.970 149 T CB 1.586 70.557 68.868 0.171 0.000 0.976 149 T HN 0.139 nan 8.240 nan 0.000 0.441 150 K N 3.652 124.121 120.400 0.115 0.000 2.545 150 K HA 0.477 4.797 4.320 -0.000 0.000 0.252 150 K C -1.149 175.437 176.600 -0.023 0.000 0.948 150 K CA -0.580 55.763 56.287 0.094 0.000 0.827 150 K CB 1.071 33.630 32.500 0.099 0.000 1.128 150 K HN 0.636 nan 8.250 nan 0.000 0.429 151 I N 2.963 123.523 120.570 -0.017 0.000 2.321 151 I HA 0.463 4.633 4.170 -0.000 0.000 0.291 151 I C 0.745 176.855 176.117 -0.011 0.000 0.998 151 I CA -0.157 61.129 61.300 -0.024 0.000 1.227 151 I CB 1.316 39.309 38.000 -0.013 0.000 1.368 151 I HN 0.802 nan 8.210 nan 0.000 0.466 152 G N 6.652 115.450 108.800 -0.003 0.000 2.541 152 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.686 152 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.686 152 G C -3.155 171.746 174.900 0.001 0.000 1.286 152 G CA -1.230 43.869 45.100 -0.001 0.000 0.894 152 G HN 0.397 nan 8.290 nan 0.000 0.575 156 A N 0.308 122.925 122.820 -0.338 0.000 2.032 156 A HA -0.056 4.264 4.320 -0.000 0.000 0.221 156 A C 2.058 179.488 177.584 -0.257 0.000 1.165 156 A CA 2.474 54.337 52.037 -0.290 0.000 0.645 156 A CB -0.994 17.942 19.000 -0.106 0.000 0.807 156 A HN 0.936 nan 8.150 nan 0.000 0.453 157 E N -0.076 119.989 120.200 -0.224 0.000 2.076 157 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 157 E C 2.167 178.621 176.600 -0.243 0.000 0.979 157 E CA 1.437 57.732 56.400 -0.175 0.000 0.807 157 E CB -0.281 29.342 29.700 -0.129 0.000 0.761 157 E HN 0.729 nan 8.360 nan 0.000 0.454 158 Q N -0.275 119.315 119.800 -0.350 0.000 2.119 158 Q HA -0.079 4.261 4.340 -0.000 0.000 0.201 158 Q C 2.284 177.896 176.000 -0.646 0.000 0.972 158 Q CA 1.093 56.621 55.803 -0.458 0.000 0.847 158 Q CB -0.064 28.354 28.738 -0.533 0.000 0.903 158 Q HN 0.303 nan 8.270 nan 0.000 0.433 159 L N 0.774 121.536 121.223 -0.769 0.000 2.046 159 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 159 L C 2.557 179.078 176.870 -0.582 0.000 1.077 159 L CA 1.260 55.508 54.840 -0.986 0.000 0.747 159 L CB -0.368 40.668 42.059 -1.704 0.000 0.896 159 L HN 0.160 nan 8.230 nan 0.000 0.432 160 K N -0.082 120.137 120.400 -0.301 0.000 2.057 160 K HA -0.237 4.083 4.320 -0.000 0.000 0.207 160 K C 2.177 178.793 176.600 0.025 0.000 1.049 160 K CA 1.306 57.606 56.287 0.022 0.000 0.931 160 K CB -0.032 32.497 32.500 0.048 0.000 0.714 160 K HN 0.155 nan 8.250 nan 0.000 0.440 161 E N 0.084 120.265 120.200 -0.032 0.000 2.110 161 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 161 E C 1.552 178.261 176.600 0.181 0.000 0.988 161 E CA 1.035 57.462 56.400 0.044 0.000 0.804 161 E CB -0.155 29.548 29.700 0.005 0.000 0.745 161 E HN 0.402 nan 8.360 nan 0.000 0.458 162 W N 1.072 122.315 121.300 -0.096 0.000 2.421 162 W HA -0.045 4.614 4.660 -0.000 0.000 0.270 162 W C 2.244 178.748 176.519 -0.024 0.000 1.233 162 W CA 1.342 58.645 57.345 -0.070 0.000 1.226 162 W CB -0.785 28.604 29.460 -0.118 0.000 1.121 162 W HN 0.063 nan 8.180 nan 0.000 0.579 163 T N -0.388 114.291 114.554 0.208 0.000 3.014 163 T HA -0.024 4.326 4.350 -0.000 0.000 0.263 163 T C 0.597 175.352 174.700 0.092 0.000 1.078 163 T CA 0.574 62.765 62.100 0.153 0.000 1.135 163 T CB 0.205 69.182 68.868 0.181 0.000 0.895 163 T HN 0.058 nan 8.240 nan 0.000 0.480 164 E N 0.000 120.251 120.200 0.085 0.000 2.725 164 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 164 E CA 0.000 56.432 56.400 0.054 0.000 0.976 164 E CB 0.000 29.728 29.700 0.047 0.000 0.812 164 E HN 0.000 nan 8.360 nan 0.000 0.440