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 3hcs_1_A DATA FIRST_RESID 54 DATA SEQUENCE QGYDVEFDPP LESKYECPIC LMALREAVQT PCGHRFCKAC IIKSIRDAGH DATA SEQUENCE KCPVDNEILL ENQLFPDNFA KREILSLMVK CPNEGCLHKM ELRHLEDHQA DATA SEQUENCE HCEFALMDCP QCQRPFQKFH INIHILKDCP RRQVSCDNCA ASMAFEDKEI DATA SEQUENCE HDQNCPL 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 54 Q HA 0.000 nan 4.340 nan 0.000 0.214 54 Q C 0.000 175.948 176.000 -0.087 0.000 1.003 54 Q CA 0.000 55.778 55.803 -0.042 0.000 1.022 54 Q CB 0.000 28.712 28.738 -0.044 0.000 1.108 55 G N -0.224 108.544 108.800 -0.054 0.000 2.653 55 G HA2 0.270 4.230 3.960 -0.000 0.000 0.265 55 G HA3 0.270 4.230 3.960 -0.000 0.000 0.265 55 G C -0.770 174.086 174.900 -0.074 0.000 1.237 55 G CA -0.398 44.647 45.100 -0.092 0.000 0.946 55 G HN 0.184 nan 8.290 nan 0.000 0.522 56 Y N -0.278 120.085 120.300 0.105 0.000 2.677 56 Y HA 0.110 4.660 4.550 -0.000 0.000 0.335 56 Y C 0.580 176.562 175.900 0.137 0.000 1.162 56 Y CA 0.196 58.367 58.100 0.118 0.000 1.483 56 Y CB 0.662 39.229 38.460 0.178 0.000 1.209 56 Y HN 0.392 nan 8.280 nan 0.000 0.528 57 D N 4.321 124.843 120.400 0.204 0.000 2.518 57 D HA 0.343 4.983 4.640 -0.000 0.000 0.230 57 D C -1.186 175.170 176.300 0.093 0.000 1.138 57 D CA -0.093 53.993 54.000 0.144 0.000 0.964 57 D CB 0.256 41.107 40.800 0.085 0.000 1.011 57 D HN 0.307 nan 8.370 nan 0.000 0.517 58 V N 2.073 122.025 119.914 0.064 0.000 3.167 58 V HA 0.469 4.589 4.120 -0.000 0.000 0.310 58 V C -1.264 174.754 176.094 -0.127 0.000 1.207 58 V CA -1.009 61.233 62.300 -0.097 0.000 1.059 58 V CB 2.218 33.876 31.823 -0.275 0.000 1.079 58 V HN 0.389 nan 8.190 nan 0.000 0.446 59 E N 2.164 122.267 120.200 -0.162 0.000 2.046 59 E HA 0.360 4.710 4.350 -0.000 0.000 0.279 59 E C -1.460 175.038 176.600 -0.169 0.000 0.989 59 E CA -0.411 55.943 56.400 -0.076 0.000 0.798 59 E CB 0.526 30.206 29.700 -0.034 0.000 1.086 59 E HN 0.476 nan 8.360 nan 0.000 0.399 60 F N 2.954 122.906 119.950 0.002 0.000 2.389 60 F HA 0.271 4.798 4.527 0.000 0.000 0.337 60 F C 0.415 176.211 175.800 -0.006 0.000 1.112 60 F CA -0.072 57.922 58.000 -0.010 0.000 1.192 60 F CB 1.091 40.089 39.000 -0.004 0.000 1.185 60 F HN 0.446 nan 8.300 nan 0.000 0.552 61 D N 3.573 124.063 120.400 0.151 0.000 2.613 61 D HA 0.253 4.893 4.640 -0.000 0.000 0.230 61 D C -2.682 173.661 176.300 0.072 0.000 1.365 61 D CA -1.527 52.526 54.000 0.088 0.000 0.976 61 D CB 1.357 42.178 40.800 0.036 0.000 1.415 61 D HN 0.042 nan 8.370 nan 0.000 0.589 62 P HA 0.188 nan 4.420 nan 0.000 0.270 62 P C -2.484 174.880 177.300 0.108 0.000 1.221 62 P CA -0.911 62.232 63.100 0.071 0.000 0.788 62 P CB -0.325 31.406 31.700 0.051 0.000 0.904 63 P HA 0.011 nan 4.420 nan 0.000 0.266 63 P C -0.010 177.321 177.300 0.052 0.000 1.193 63 P CA -0.042 63.115 63.100 0.096 0.000 0.770 63 P CB 0.140 31.876 31.700 0.059 0.000 0.836 64 L N 3.236 124.459 121.223 0.000 0.000 2.490 64 L HA 0.036 4.375 4.340 -0.000 0.000 0.274 64 L C 0.345 177.175 176.870 -0.067 0.000 1.201 64 L CA 0.561 55.288 54.840 -0.188 0.000 0.869 64 L CB -0.321 41.471 42.059 -0.445 0.000 1.123 64 L HN 0.370 nan 8.230 nan 0.000 0.484 65 E N 2.159 122.353 120.200 -0.010 0.000 2.343 65 E HA 0.112 4.462 4.350 -0.000 0.000 0.269 65 E C 1.047 177.588 176.600 -0.097 0.000 1.047 65 E CA 0.445 56.821 56.400 -0.040 0.000 0.874 65 E CB 0.810 30.478 29.700 -0.053 0.000 1.033 65 E HN 0.783 nan 8.360 nan 0.000 0.409 66 S N 3.167 118.801 115.700 -0.111 0.000 2.400 66 S HA -0.277 4.193 4.470 -0.000 0.000 0.232 66 S C 1.610 176.105 174.600 -0.175 0.000 1.025 66 S CA 1.496 59.629 58.200 -0.112 0.000 0.993 66 S CB -0.379 62.768 63.200 -0.089 0.000 0.808 66 S HN 0.615 nan 8.310 nan 0.000 0.478 67 K N -0.124 120.092 120.400 -0.308 0.000 2.360 67 K HA -0.079 4.241 4.320 -0.000 0.000 0.201 67 K C 0.714 177.045 176.600 -0.448 0.000 1.046 67 K CA 1.174 57.205 56.287 -0.428 0.000 0.945 67 K CB -0.475 31.673 32.500 -0.588 0.000 0.750 67 K HN 0.500 nan 8.250 nan 0.000 0.464 68 Y N 1.577 121.816 120.300 -0.102 0.000 2.467 68 Y HA 0.314 4.864 4.550 0.000 0.000 0.250 68 Y C -0.180 175.657 175.900 -0.105 0.000 1.155 68 Y CA -0.865 57.169 58.100 -0.110 0.000 1.249 68 Y CB 0.335 38.700 38.460 -0.158 0.000 1.146 68 Y HN 0.058 nan 8.280 nan 0.000 0.524 69 E N 0.051 120.250 120.200 -0.001 0.000 2.266 69 E HA 0.198 4.548 4.350 -0.000 0.000 0.277 69 E C -0.689 175.896 176.600 -0.024 0.000 1.018 69 E CA -0.606 55.791 56.400 -0.006 0.000 0.840 69 E CB 1.445 31.132 29.700 -0.022 0.000 1.082 69 E HN 0.131 nan 8.360 nan 0.000 0.395 70 C N 5.209 124.515 119.300 0.011 0.000 2.499 70 C HA 0.213 4.673 4.460 -0.000 0.000 0.386 70 C C -1.402 173.605 174.990 0.028 0.000 1.293 70 C CA -1.846 57.179 59.018 0.013 0.000 1.884 70 C CB -0.204 27.586 27.740 0.083 0.000 2.509 70 C HN 0.629 nan 8.230 nan 0.000 0.566 71 P HA -0.095 nan 4.420 nan 0.000 0.221 71 P C 1.196 178.577 177.300 0.134 0.000 1.145 71 P CA 1.537 64.670 63.100 0.054 0.000 0.795 71 P CB 0.096 31.818 31.700 0.037 0.000 0.775 72 I N -0.677 120.016 120.570 0.205 0.000 2.260 72 I HA -0.160 4.010 4.170 -0.000 0.000 0.237 72 I C 2.426 178.591 176.117 0.080 0.000 1.075 72 I CA 1.378 62.762 61.300 0.139 0.000 1.376 72 I CB -0.882 37.199 38.000 0.135 0.000 1.107 72 I HN 0.085 nan 8.210 nan 0.000 0.420 73 C N 0.160 119.506 119.300 0.077 0.000 2.514 73 C HA 0.275 4.735 4.460 -0.000 0.000 0.271 73 C C 1.615 176.635 174.990 0.051 0.000 1.399 73 C CA -0.619 58.431 59.018 0.052 0.000 1.765 73 C CB -1.035 26.731 27.740 0.043 0.000 1.893 73 C HN 0.601 nan 8.230 nan 0.000 0.531 74 L N -0.791 120.465 121.223 0.054 0.000 4.089 74 L HA -0.194 4.146 4.340 -0.000 0.000 0.408 74 L C 0.034 176.937 176.870 0.054 0.000 1.184 74 L CA 0.723 55.589 54.840 0.044 0.000 0.947 74 L CB -2.161 39.920 42.059 0.037 0.000 2.066 74 L HN 0.601 nan 8.230 nan 0.000 0.851 75 M N -0.821 118.820 119.600 0.068 0.000 2.755 75 M HA 0.703 5.183 4.480 -0.000 0.000 0.298 75 M C 0.639 177.007 176.300 0.114 0.000 1.251 75 M CA -0.327 55.035 55.300 0.104 0.000 0.817 75 M CB 1.674 34.347 32.600 0.121 0.000 1.760 75 M HN 0.090 nan 8.290 nan 0.000 0.473 76 A N 1.393 124.319 122.820 0.177 0.000 2.567 76 A HA 0.277 4.597 4.320 -0.000 0.000 0.240 76 A C -0.150 177.580 177.584 0.244 0.000 1.053 76 A CA -0.149 51.995 52.037 0.178 0.000 0.755 76 A CB -0.581 18.579 19.000 0.268 0.000 0.978 76 A HN 0.750 nan 8.150 nan 0.000 0.507 77 L N 2.696 124.023 121.223 0.174 0.000 2.601 77 L HA 0.065 4.405 4.340 -0.000 0.000 0.277 77 L C 1.186 178.170 176.870 0.189 0.000 1.219 77 L CA 0.548 55.472 54.840 0.141 0.000 0.915 77 L CB -0.022 42.104 42.059 0.111 0.000 1.160 77 L HN 0.767 nan 8.230 nan 0.000 0.494 78 R N 4.212 124.714 120.500 0.003 0.000 2.343 78 R HA 0.170 4.510 4.340 -0.000 0.000 0.320 78 R C -0.607 175.676 176.300 -0.029 0.000 0.956 78 R CA -0.519 55.480 56.100 -0.167 0.000 0.836 78 R CB 0.810 30.790 30.300 -0.534 0.000 1.151 78 R HN 0.600 nan 8.270 nan 0.000 0.450 79 E N 1.094 121.323 120.200 0.049 0.000 2.246 79 E HA -0.202 4.148 4.350 -0.000 0.000 0.211 79 E C -0.853 175.775 176.600 0.047 0.000 1.278 79 E CA 1.023 57.450 56.400 0.046 0.000 0.694 79 E CB -1.757 27.951 29.700 0.015 0.000 1.166 79 E HN 0.777 nan 8.360 nan 0.000 0.370 80 A N 0.227 123.086 122.820 0.065 0.000 2.567 80 A HA 0.315 4.635 4.320 -0.000 0.000 0.240 80 A C 0.853 178.446 177.584 0.016 0.000 1.053 80 A CA 0.489 52.556 52.037 0.051 0.000 0.755 80 A CB 0.313 19.348 19.000 0.059 0.000 0.978 80 A HN 0.698 nan 8.150 nan 0.000 0.507 81 V N 0.690 120.605 119.914 0.002 0.000 2.962 81 V HA 0.771 4.891 4.120 -0.000 0.000 0.313 81 V C -0.567 175.450 176.094 -0.129 0.000 1.099 81 V CA -0.848 61.410 62.300 -0.069 0.000 0.971 81 V CB 1.554 33.376 31.823 -0.001 0.000 1.028 81 V HN 0.998 nan 8.190 nan 0.000 0.430 82 Q N 1.414 120.981 119.800 -0.389 0.000 2.345 82 Q HA 0.673 5.013 4.340 -0.000 0.000 0.268 82 Q C -0.200 175.693 176.000 -0.178 0.000 1.054 82 Q CA -0.444 55.138 55.803 -0.369 0.000 0.835 82 Q CB 2.302 30.599 28.738 -0.736 0.000 1.339 82 Q HN 1.130 nan 8.270 nan 0.000 0.447 83 T N -0.402 114.178 114.554 0.043 0.000 2.881 83 T HA 0.402 4.752 4.350 -0.000 0.000 0.278 83 T C -2.054 172.729 174.700 0.137 0.000 0.982 83 T CA -1.581 60.598 62.100 0.131 0.000 0.989 83 T CB 0.955 69.965 68.868 0.237 0.000 1.058 83 T HN 0.429 nan 8.240 nan 0.000 0.529 84 P HA 0.081 nan 4.420 nan 0.000 0.221 84 P C 1.225 178.600 177.300 0.126 0.000 1.150 84 P CA 0.510 63.696 63.100 0.143 0.000 0.800 84 P CB -0.315 31.454 31.700 0.115 0.000 0.787 85 C N -2.950 116.442 119.300 0.154 0.000 2.524 85 C HA 0.669 5.129 4.460 -0.000 0.000 0.301 85 C C 1.588 176.667 174.990 0.148 0.000 1.296 85 C CA -0.496 58.629 59.018 0.178 0.000 1.683 85 C CB -1.614 26.268 27.740 0.236 0.000 1.764 85 C HN 0.406 nan 8.230 nan 0.000 0.597 86 G N 0.701 109.533 108.800 0.054 0.000 2.221 86 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.265 86 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.265 86 G C -0.482 174.208 174.900 -0.350 0.000 1.041 86 G CA 0.462 45.489 45.100 -0.121 0.000 0.807 86 G HN 0.842 nan 8.290 nan 0.000 0.502 87 H N -0.788 118.259 119.070 -0.039 0.000 2.495 87 H HA 0.668 5.224 4.556 -0.000 0.000 0.348 87 H C 0.582 175.725 175.328 -0.308 0.000 1.113 87 H CA -0.707 55.231 56.048 -0.184 0.000 1.195 87 H CB 1.038 30.725 29.762 -0.124 0.000 1.521 87 H HN 0.339 nan 8.280 nan 0.000 0.509 88 R N 2.410 122.668 120.500 -0.402 0.000 2.404 88 R HA 0.553 4.893 4.340 -0.000 0.000 0.291 88 R C -1.021 174.904 176.300 -0.625 0.000 1.025 88 R CA -0.380 55.516 56.100 -0.340 0.000 0.991 88 R CB 0.917 31.099 30.300 -0.197 0.000 1.053 88 R HN 0.403 nan 8.270 nan 0.000 0.479 89 F N -0.509 119.435 119.950 -0.009 0.000 2.686 89 F HA 0.325 4.851 4.527 -0.000 0.000 0.311 89 F C -0.329 175.463 175.800 -0.013 0.000 1.128 89 F CA -1.003 56.994 58.000 -0.005 0.000 0.946 89 F CB 1.077 40.069 39.000 -0.013 0.000 1.336 89 F HN 0.373 nan 8.300 nan 0.000 0.457 90 C N 1.740 121.160 119.300 0.200 0.000 2.644 90 C HA 0.140 4.600 4.460 -0.000 0.000 0.417 90 C C 2.142 177.178 174.990 0.076 0.000 1.304 90 C CA -0.501 58.570 59.018 0.087 0.000 2.035 90 C CB 0.616 28.377 27.740 0.035 0.000 2.673 90 C HN 0.990 nan 8.230 nan 0.000 0.602 91 K N 1.952 122.374 120.400 0.037 0.000 2.074 91 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 91 K C 1.995 178.589 176.600 -0.010 0.000 1.048 91 K CA 1.962 58.259 56.287 0.016 0.000 0.926 91 K CB -0.221 32.284 32.500 0.009 0.000 0.713 91 K HN 0.824 nan 8.250 nan 0.000 0.444 92 A N 0.492 123.302 122.820 -0.016 0.000 1.898 92 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 92 A C 2.392 179.955 177.584 -0.036 0.000 1.181 92 A CA 1.529 53.548 52.037 -0.029 0.000 0.620 92 A CB -0.844 18.136 19.000 -0.033 0.000 0.819 92 A HN 0.568 nan 8.150 nan 0.000 0.442 93 C N -1.246 118.043 119.300 -0.019 0.000 2.446 93 C HA -0.037 4.423 4.460 -0.000 0.000 0.277 93 C C 2.459 177.390 174.990 -0.098 0.000 1.275 93 C CA 0.950 59.953 59.018 -0.025 0.000 1.727 93 C CB -1.236 26.527 27.740 0.037 0.000 2.010 93 C HN 0.681 nan 8.230 nan 0.000 0.486 94 I N 0.906 121.390 120.570 -0.142 0.000 2.315 94 I HA -0.096 4.074 4.170 -0.000 0.000 0.248 94 I C 2.164 178.146 176.117 -0.225 0.000 1.117 94 I CA 1.501 62.604 61.300 -0.328 0.000 1.404 94 I CB -0.420 37.342 38.000 -0.396 0.000 1.071 94 I HN 0.281 nan 8.210 nan 0.000 0.419 95 I N 0.453 120.939 120.570 -0.139 0.000 2.179 95 I HA -0.333 3.837 4.170 -0.000 0.000 0.242 95 I C 2.512 178.560 176.117 -0.115 0.000 1.088 95 I CA 1.712 62.940 61.300 -0.119 0.000 1.357 95 I CB -0.519 37.434 38.000 -0.078 0.000 1.051 95 I HN 0.250 nan 8.210 nan 0.000 0.409 96 K N 0.523 120.867 120.400 -0.093 0.000 2.097 96 K HA -0.215 4.105 4.320 -0.000 0.000 0.206 96 K C 2.303 178.850 176.600 -0.087 0.000 1.049 96 K CA 1.830 58.072 56.287 -0.075 0.000 0.933 96 K CB -0.123 32.344 32.500 -0.055 0.000 0.717 96 K HN 0.099 nan 8.250 nan 0.000 0.442 97 S N 0.315 115.942 115.700 -0.120 0.000 2.382 97 S HA -0.081 4.388 4.470 -0.000 0.000 0.228 97 S C 1.830 176.357 174.600 -0.122 0.000 1.027 97 S CA 1.119 59.242 58.200 -0.128 0.000 0.991 97 S CB -0.238 62.844 63.200 -0.197 0.000 0.823 97 S HN 0.359 nan 8.310 nan 0.000 0.469 98 I N 0.861 121.336 120.570 -0.158 0.000 2.133 98 I HA -0.068 4.102 4.170 -0.000 0.000 0.238 98 I C 1.408 177.450 176.117 -0.126 0.000 1.074 98 I CA 0.987 62.182 61.300 -0.176 0.000 1.342 98 I CB -0.276 37.559 38.000 -0.275 0.000 1.053 98 I HN 0.068 nan 8.210 nan 0.000 0.404 99 R N 1.508 121.934 120.500 -0.123 0.000 4.902 99 R HA -0.021 4.319 4.340 -0.000 0.000 0.201 99 R C -0.058 176.225 176.300 -0.029 0.000 2.020 99 R CA 0.255 56.318 56.100 -0.061 0.000 1.674 99 R CB -0.243 30.020 30.300 -0.063 0.000 1.349 99 R HN 0.407 nan 8.270 nan 0.000 0.813 100 D N -1.445 118.947 120.400 -0.014 0.000 1.068 100 D HA -0.020 4.620 4.640 -0.000 0.000 0.853 100 D C 0.551 176.848 176.300 -0.005 0.000 0.459 100 D CA 0.539 54.532 54.000 -0.011 0.000 1.343 100 D CB -0.624 40.160 40.800 -0.026 0.000 1.269 100 D HN 0.140 nan 8.370 nan 0.000 0.405 101 A N 0.656 123.468 122.820 -0.013 0.000 2.390 101 A HA 0.714 5.034 4.320 -0.000 0.000 0.232 101 A C 1.133 178.723 177.584 0.010 0.000 1.233 101 A CA 1.284 53.315 52.037 -0.010 0.000 0.907 101 A CB 0.344 19.326 19.000 -0.030 0.000 0.967 101 A HN 0.932 nan 8.150 nan 0.000 0.512 102 G N -1.023 107.807 108.800 0.050 0.000 2.497 102 G HA2 -0.031 3.928 3.960 -0.000 0.000 0.686 102 G HA3 -0.031 3.928 3.960 -0.000 0.000 0.686 102 G C -0.678 174.330 174.900 0.180 0.000 1.288 102 G CA -0.705 44.470 45.100 0.125 0.000 0.899 102 G HN 0.465 nan 8.290 nan 0.000 0.608 103 H N 1.518 120.564 119.070 -0.039 0.000 2.855 103 H HA 0.333 4.889 4.556 -0.000 0.000 0.238 103 H C 0.773 176.077 175.328 -0.039 0.000 1.847 103 H CA 0.619 56.643 56.048 -0.039 0.000 1.368 103 H CB -0.245 29.501 29.762 -0.025 0.000 1.758 103 H HN 0.648 nan 8.280 nan 0.000 0.546 104 K N -0.240 120.182 120.400 0.035 0.000 2.556 104 K HA 0.300 4.620 4.320 -0.000 0.000 0.274 104 K C -1.114 175.450 176.600 -0.061 0.000 0.966 104 K CA -0.958 55.329 56.287 -0.000 0.000 0.865 104 K CB 1.198 33.701 32.500 0.005 0.000 1.444 104 K HN 0.166 nan 8.250 nan 0.000 0.433 105 C N 2.660 121.930 119.300 -0.050 0.000 2.576 105 C HA 0.284 4.744 4.460 -0.000 0.000 0.401 105 C C -1.214 173.731 174.990 -0.076 0.000 1.314 105 C CA -1.414 57.557 59.018 -0.078 0.000 1.855 105 C CB -0.073 27.668 27.740 0.002 0.000 2.537 105 C HN 0.715 nan 8.230 nan 0.000 0.578 106 P HA -0.153 nan 4.420 nan 0.000 0.218 106 P C 1.522 178.815 177.300 -0.013 0.000 1.148 106 P CA 2.017 65.088 63.100 -0.048 0.000 0.822 106 P CB -0.095 31.576 31.700 -0.048 0.000 0.784 107 V N -1.914 117.990 119.914 -0.016 0.000 2.591 107 V HA -0.064 4.056 4.120 -0.000 0.000 0.249 107 V C 1.058 177.079 176.094 -0.122 0.000 1.053 107 V CA 2.203 64.444 62.300 -0.098 0.000 1.068 107 V CB -1.133 30.530 31.823 -0.268 0.000 0.689 107 V HN 0.133 nan 8.190 nan 0.000 0.462 108 D N -2.209 118.115 120.400 -0.127 0.000 2.562 108 D HA 0.131 4.771 4.640 -0.000 0.000 0.246 108 D C 0.649 176.932 176.300 -0.028 0.000 1.347 108 D CA 0.019 53.980 54.000 -0.064 0.000 0.800 108 D CB -0.929 39.840 40.800 -0.051 0.000 1.111 108 D HN 0.316 nan 8.370 nan 0.000 0.508 109 N N 0.579 119.260 118.700 -0.030 0.000 2.732 109 N HA -0.163 4.577 4.740 -0.000 0.000 0.250 109 N C -0.609 174.900 175.510 -0.001 0.000 1.097 109 N CA 0.950 53.992 53.050 -0.014 0.000 0.812 109 N CB -0.732 37.750 38.487 -0.008 0.000 1.148 109 N HN 0.484 nan 8.380 nan 0.000 0.572 110 E N 0.819 121.022 120.200 0.005 0.000 2.413 110 E HA 0.055 4.405 4.350 -0.000 0.000 0.263 110 E C 1.088 177.704 176.600 0.026 0.000 1.015 110 E CA -0.173 56.242 56.400 0.025 0.000 0.916 110 E CB 0.775 30.503 29.700 0.047 0.000 0.947 110 E HN 0.140 nan 8.360 nan 0.000 0.440 111 I N 3.508 124.097 120.570 0.031 0.000 2.741 111 I HA -0.104 4.066 4.170 -0.000 0.000 0.288 111 I C 0.395 176.541 176.117 0.048 0.000 1.192 111 I CA 0.255 61.579 61.300 0.040 0.000 1.426 111 I CB -0.453 37.569 38.000 0.037 0.000 1.367 111 I HN 0.303 nan 8.210 nan 0.000 0.563 112 L N 8.416 129.671 121.223 0.053 0.000 2.438 112 L HA 0.551 4.891 4.340 -0.000 0.000 0.270 112 L C -1.253 175.634 176.870 0.028 0.000 0.972 112 L CA -0.249 54.611 54.840 0.032 0.000 0.831 112 L CB 1.751 43.804 42.059 -0.011 0.000 1.273 112 L HN 0.393 nan 8.230 nan 0.000 0.405 113 L N 4.110 125.346 121.223 0.023 0.000 2.329 113 L HA 0.447 4.787 4.340 -0.000 0.000 0.279 113 L C 1.220 178.067 176.870 -0.038 0.000 1.014 113 L CA -0.473 54.367 54.840 0.000 0.000 0.814 113 L CB 2.117 44.209 42.059 0.056 0.000 1.257 113 L HN 0.819 nan 8.230 nan 0.000 0.424 114 E N 2.351 122.494 120.200 -0.096 0.000 2.171 114 E HA -0.250 4.100 4.350 -0.000 0.000 0.197 114 E C 1.121 177.711 176.600 -0.017 0.000 0.997 114 E CA 1.795 58.151 56.400 -0.073 0.000 0.810 114 E CB 0.193 29.834 29.700 -0.098 0.000 0.738 114 E HN 0.763 nan 8.360 nan 0.000 0.467 115 N N 0.064 118.765 118.700 0.001 0.000 2.461 115 N HA -0.119 4.621 4.740 -0.000 0.000 0.188 115 N C 0.961 176.499 175.510 0.046 0.000 1.134 115 N CA 0.427 53.492 53.050 0.025 0.000 0.878 115 N CB 0.111 38.613 38.487 0.025 0.000 0.972 115 N HN 0.375 nan 8.380 nan 0.000 0.456 116 Q N 0.154 119.984 119.800 0.049 0.000 2.384 116 Q HA 0.295 4.635 4.340 -0.000 0.000 0.207 116 Q C 0.166 176.235 176.000 0.116 0.000 0.904 116 Q CA -0.146 55.704 55.803 0.078 0.000 0.933 116 Q CB 0.641 29.420 28.738 0.068 0.000 1.077 116 Q HN 0.329 nan 8.270 nan 0.000 0.522 117 L N 1.723 123.000 121.223 0.090 0.000 2.439 117 L HA 0.180 4.520 4.340 -0.000 0.000 0.269 117 L C -0.246 176.736 176.870 0.187 0.000 1.179 117 L CA -0.400 54.498 54.840 0.096 0.000 0.828 117 L CB 0.134 42.218 42.059 0.041 0.000 1.106 117 L HN 0.050 nan 8.230 nan 0.000 0.467 118 F N 2.833 122.817 119.950 0.056 0.000 2.565 118 F HA 0.687 5.214 4.527 -0.000 0.000 0.313 118 F C -2.746 173.090 175.800 0.060 0.000 1.091 118 F CA -3.177 54.852 58.000 0.050 0.000 0.915 118 F CB 0.976 40.002 39.000 0.044 0.000 1.208 118 F HN 0.162 nan 8.300 nan 0.000 0.453 119 P HA 0.027 nan 4.420 nan 0.000 0.270 119 P C -0.794 176.639 177.300 0.221 0.000 1.242 119 P CA 0.204 63.413 63.100 0.181 0.000 0.768 119 P CB 0.946 32.750 31.700 0.174 0.000 0.820 120 D N 3.960 124.367 120.400 0.011 0.000 2.558 120 D HA 0.040 4.680 4.640 -0.000 0.000 0.221 120 D C 0.821 177.213 176.300 0.152 0.000 1.143 120 D CA -0.182 53.856 54.000 0.063 0.000 1.010 120 D CB -0.324 40.433 40.800 -0.073 0.000 1.068 120 D HN 0.131 nan 8.370 nan 0.000 0.511 121 N N 1.697 120.520 118.700 0.206 0.000 2.381 121 N HA -0.148 4.592 4.740 -0.000 0.000 0.182 121 N C 1.421 177.013 175.510 0.136 0.000 1.025 121 N CA 0.255 53.392 53.050 0.144 0.000 0.888 121 N CB -0.052 38.515 38.487 0.133 0.000 0.965 121 N HN 0.453 nan 8.380 nan 0.000 0.438 122 F N 1.888 121.890 119.950 0.087 0.000 2.113 122 F HA -0.063 4.464 4.527 0.000 0.000 0.297 122 F C 2.256 178.085 175.800 0.049 0.000 1.103 122 F CA 1.243 59.283 58.000 0.067 0.000 1.248 122 F CB -0.218 38.834 39.000 0.085 0.000 0.999 122 F HN 0.005 nan 8.300 nan 0.000 0.475 123 A N 0.256 123.221 122.820 0.242 0.000 1.902 123 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 123 A C 2.286 179.856 177.584 -0.023 0.000 1.181 123 A CA 1.872 53.999 52.037 0.150 0.000 0.623 123 A CB -0.876 18.239 19.000 0.191 0.000 0.818 123 A HN 0.475 nan 8.150 nan 0.000 0.443 124 K N -0.371 120.031 120.400 0.003 0.000 2.009 124 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 124 K C 2.348 178.887 176.600 -0.103 0.000 1.049 124 K CA 1.677 57.955 56.287 -0.014 0.000 0.929 124 K CB -0.249 32.269 32.500 0.030 0.000 0.714 124 K HN 0.423 nan 8.250 nan 0.000 0.440 125 R N 0.805 121.218 120.500 -0.145 0.000 2.091 125 R HA -0.166 4.174 4.340 -0.000 0.000 0.238 125 R C 1.933 178.069 176.300 -0.273 0.000 1.136 125 R CA 1.985 57.964 56.100 -0.202 0.000 0.959 125 R CB -0.063 30.098 30.300 -0.232 0.000 0.856 125 R HN 0.356 nan 8.270 nan 0.000 0.437 126 E N 0.276 120.257 120.200 -0.366 0.000 2.031 126 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 126 E C 2.113 178.463 176.600 -0.417 0.000 0.994 126 E CA 1.639 57.792 56.400 -0.411 0.000 0.800 126 E CB -0.162 29.256 29.700 -0.470 0.000 0.752 126 E HN 0.422 nan 8.360 nan 0.000 0.447 127 I N 1.195 121.512 120.570 -0.422 0.000 2.208 127 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 127 I C 2.341 178.319 176.117 -0.230 0.000 1.097 127 I CA 1.063 62.150 61.300 -0.356 0.000 1.363 127 I CB -0.264 37.606 38.000 -0.217 0.000 1.051 127 I HN 0.133 nan 8.210 nan 0.000 0.413 128 L N 0.432 121.523 121.223 -0.221 0.000 2.456 128 L HA -0.115 4.225 4.340 -0.000 0.000 0.224 128 L C 2.385 179.132 176.870 -0.206 0.000 1.148 128 L CA 1.110 55.814 54.840 -0.226 0.000 0.825 128 L CB -0.448 41.497 42.059 -0.190 0.000 0.937 128 L HN 0.368 nan 8.230 nan 0.000 0.450 129 S N -1.245 114.345 115.700 -0.184 0.000 2.535 129 S HA 0.167 4.637 4.470 -0.000 0.000 0.214 129 S C 0.710 175.253 174.600 -0.095 0.000 0.980 129 S CA -0.432 57.683 58.200 -0.142 0.000 0.907 129 S CB -0.182 62.934 63.200 -0.141 0.000 0.790 129 S HN 0.188 nan 8.310 nan 0.000 0.510 130 L N 2.798 123.974 121.223 -0.079 0.000 2.416 130 L HA 0.247 4.587 4.340 -0.000 0.000 0.272 130 L C 0.514 177.414 176.870 0.050 0.000 1.161 130 L CA -0.343 54.509 54.840 0.021 0.000 0.845 130 L CB 0.342 42.473 42.059 0.119 0.000 1.119 130 L HN 0.227 nan 8.230 nan 0.000 0.464 131 M N 4.433 124.064 119.600 0.051 0.000 2.238 131 M HA 0.190 4.670 4.480 -0.000 0.000 0.350 131 M C -0.098 176.190 176.300 -0.020 0.000 1.321 131 M CA 0.146 55.452 55.300 0.011 0.000 1.097 131 M CB 0.476 33.087 32.600 0.018 0.000 1.713 131 M HN 0.415 nan 8.290 nan 0.000 0.455 132 V N 1.406 121.246 119.914 -0.123 0.000 3.040 132 V HA 0.683 4.803 4.120 -0.000 0.000 0.312 132 V C -0.444 175.560 176.094 -0.151 0.000 1.115 132 V CA -1.220 60.937 62.300 -0.238 0.000 0.998 132 V CB 2.525 34.085 31.823 -0.439 0.000 1.042 132 V HN 0.755 nan 8.190 nan 0.000 0.433 133 K N 1.085 121.401 120.400 -0.141 0.000 2.138 133 K HA 0.527 4.847 4.320 -0.000 0.000 0.263 133 K C -0.567 175.989 176.600 -0.074 0.000 0.965 133 K CA -0.411 55.824 56.287 -0.087 0.000 0.868 133 K CB 1.885 34.347 32.500 -0.063 0.000 1.083 133 K HN 0.982 nan 8.250 nan 0.000 0.443 134 C N 4.905 124.185 119.300 -0.034 0.000 2.648 134 C HA 0.125 4.585 4.460 -0.000 0.000 0.419 134 C C -0.408 174.599 174.990 0.029 0.000 1.352 134 C CA -1.492 57.550 59.018 0.040 0.000 1.816 134 C CB -0.240 27.595 27.740 0.159 0.000 2.598 134 C HN 0.726 nan 8.230 nan 0.000 0.598 135 P HA -0.075 nan 4.420 nan 0.000 0.221 135 P C -0.041 177.279 177.300 0.034 0.000 1.150 135 P CA 0.870 63.983 63.100 0.021 0.000 0.800 135 P CB -0.192 31.521 31.700 0.022 0.000 0.787 136 N N 2.350 121.095 118.700 0.075 0.000 2.357 136 N HA -0.044 4.696 4.740 -0.000 0.000 0.257 136 N C 0.446 175.975 175.510 0.031 0.000 1.250 136 N CA 0.602 53.711 53.050 0.099 0.000 0.862 136 N CB 0.038 38.648 38.487 0.204 0.000 1.066 136 N HN 0.161 nan 8.380 nan 0.000 0.468 137 E N 0.887 121.112 120.200 0.042 0.000 2.417 137 E HA 0.231 4.581 4.350 -0.000 0.000 0.261 137 E C 1.153 177.682 176.600 -0.118 0.000 1.000 137 E CA 0.986 57.378 56.400 -0.013 0.000 0.919 137 E CB -0.223 29.500 29.700 0.039 0.000 0.955 137 E HN 0.714 nan 8.360 nan 0.000 0.455 138 G N 3.200 111.813 108.800 -0.311 0.000 2.279 138 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.223 138 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.223 138 G C 0.458 174.619 174.900 -1.232 0.000 1.015 138 G CA -0.119 44.572 45.100 -0.683 0.000 0.621 138 G HN 0.805 nan 8.290 nan 0.000 0.506 139 C N 1.332 120.013 119.300 -1.033 0.000 2.593 139 C HA 0.705 5.164 4.460 -0.000 0.000 0.409 139 C C 1.822 176.622 174.990 -0.316 0.000 1.304 139 C CA 0.263 58.902 59.018 -0.632 0.000 2.007 139 C CB -0.087 27.619 27.740 -0.056 0.000 2.614 139 C HN 0.440 nan 8.230 nan 0.000 0.585 140 L N 5.298 126.347 121.223 -0.290 0.000 2.959 140 L HA 0.233 4.573 4.340 -0.000 0.000 0.259 140 L C 0.546 177.303 176.870 -0.188 0.000 1.185 140 L CA -0.192 54.515 54.840 -0.221 0.000 0.998 140 L CB -0.604 41.320 42.059 -0.224 0.000 1.337 140 L HN 0.704 nan 8.230 nan 0.000 0.555 141 H N 1.950 120.983 119.070 -0.061 0.000 2.732 141 H HA 0.286 4.842 4.556 -0.000 0.000 0.351 141 H C -0.267 174.976 175.328 -0.142 0.000 1.090 141 H CA 0.545 56.529 56.048 -0.106 0.000 1.431 141 H CB 0.936 30.588 29.762 -0.183 0.000 1.447 141 H HN 0.055 nan 8.280 nan 0.000 0.582 142 K N 3.749 124.160 120.400 0.017 0.000 2.371 142 K HA 0.508 4.827 4.320 -0.000 0.000 0.251 142 K C -0.058 176.511 176.600 -0.051 0.000 0.934 142 K CA -0.649 55.616 56.287 -0.037 0.000 0.798 142 K CB 2.271 34.757 32.500 -0.023 0.000 1.204 142 K HN 0.587 nan 8.250 nan 0.000 0.427 143 M N -0.797 118.761 119.600 -0.070 0.000 2.880 143 M HA 0.427 4.907 4.480 -0.000 0.000 0.269 143 M C -1.318 174.968 176.300 -0.024 0.000 1.248 143 M CA -0.977 54.298 55.300 -0.040 0.000 0.821 143 M CB 1.501 34.060 32.600 -0.069 0.000 1.650 143 M HN 0.341 nan 8.290 nan 0.000 0.479 144 E N 0.996 121.221 120.200 0.041 0.000 2.373 144 E HA 0.128 4.478 4.350 -0.000 0.000 0.267 144 E C 0.531 177.069 176.600 -0.104 0.000 1.032 144 E CA -0.392 55.993 56.400 -0.025 0.000 0.889 144 E CB 1.456 31.146 29.700 -0.016 0.000 0.984 144 E HN 0.564 nan 8.360 nan 0.000 0.425 145 L N 5.172 126.294 121.223 -0.169 0.000 2.043 145 L HA -0.255 4.084 4.340 -0.000 0.000 0.212 145 L C 2.323 179.051 176.870 -0.237 0.000 1.075 145 L CA 1.941 56.635 54.840 -0.242 0.000 0.752 145 L CB -0.438 41.428 42.059 -0.322 0.000 0.891 145 L HN 0.560 nan 8.230 nan 0.000 0.432 146 R N -1.694 118.629 120.500 -0.294 0.000 2.200 146 R HA -0.199 4.141 4.340 -0.000 0.000 0.234 146 R C 1.267 177.385 176.300 -0.303 0.000 1.127 146 R CA 2.104 58.008 56.100 -0.327 0.000 0.989 146 R CB -1.087 28.949 30.300 -0.439 0.000 0.869 146 R HN 0.572 nan 8.270 nan 0.000 0.459 147 H N -0.596 118.441 119.070 -0.054 0.000 2.586 147 H HA 0.123 4.679 4.556 -0.000 0.000 0.273 147 H C 1.508 176.835 175.328 -0.002 0.000 0.997 147 H CA -0.189 55.844 56.048 -0.025 0.000 1.177 147 H CB 0.596 30.338 29.762 -0.032 0.000 1.471 147 H HN 0.032 nan 8.280 nan 0.000 0.538 148 L N 1.452 122.709 121.223 0.056 0.000 2.083 148 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 148 L C 2.282 179.209 176.870 0.095 0.000 1.083 148 L CA 1.770 56.648 54.840 0.063 0.000 0.752 148 L CB -0.264 41.782 42.059 -0.021 0.000 0.899 148 L HN 0.296 nan 8.230 nan 0.000 0.433 149 E N -0.849 119.385 120.200 0.056 0.000 2.031 149 E HA -0.267 4.083 4.350 -0.000 0.000 0.193 149 E C 1.811 178.421 176.600 0.016 0.000 0.994 149 E CA 1.597 58.020 56.400 0.037 0.000 0.800 149 E CB -0.171 29.548 29.700 0.033 0.000 0.752 149 E HN 0.526 nan 8.360 nan 0.000 0.447 150 D N -0.609 119.816 120.400 0.041 0.000 2.104 150 D HA -0.205 4.435 4.640 -0.000 0.000 0.194 150 D C 1.890 178.181 176.300 -0.014 0.000 0.994 150 D CA 1.523 55.529 54.000 0.010 0.000 0.830 150 D CB -0.352 40.504 40.800 0.094 0.000 0.959 150 D HN 0.350 nan 8.370 nan 0.000 0.452 151 H N 0.679 119.748 119.070 -0.002 0.000 2.319 151 H HA -0.153 4.403 4.556 -0.000 0.000 0.299 151 H C 1.987 177.316 175.328 0.002 0.000 1.092 151 H CA 2.380 58.436 56.048 0.014 0.000 1.302 151 H CB -0.137 29.633 29.762 0.012 0.000 1.373 151 H HN -0.050 nan 8.280 nan 0.000 0.497 152 Q N 0.559 120.303 119.800 -0.094 0.000 2.234 152 Q HA -0.055 4.285 4.340 -0.000 0.000 0.206 152 Q C 2.131 178.025 176.000 -0.177 0.000 0.980 152 Q CA 1.666 57.394 55.803 -0.125 0.000 0.869 152 Q CB -0.674 28.058 28.738 -0.009 0.000 0.912 152 Q HN 0.578 nan 8.270 nan 0.000 0.436 153 A N -0.962 121.707 122.820 -0.252 0.000 2.168 153 A HA -0.100 4.220 4.320 -0.000 0.000 0.215 153 A C 1.068 178.422 177.584 -0.383 0.000 1.152 153 A CA 1.251 53.087 52.037 -0.336 0.000 0.716 153 A CB -0.369 18.360 19.000 -0.451 0.000 0.794 153 A HN 0.523 nan 8.150 nan 0.000 0.465 154 H N -2.506 116.488 119.070 -0.128 0.000 3.241 154 H HA 0.117 4.673 4.556 -0.000 0.000 0.260 154 H C 0.530 175.761 175.328 -0.161 0.000 1.084 154 H CA -0.598 55.378 56.048 -0.120 0.000 1.203 154 H CB -0.805 28.902 29.762 -0.093 0.000 1.524 154 H HN 0.389 nan 8.280 nan 0.000 0.521 155 C N 5.201 124.379 119.300 -0.202 0.000 2.590 155 C HA -0.027 4.433 4.460 -0.000 0.000 0.411 155 C C 2.093 177.096 174.990 0.023 0.000 1.420 155 C CA -0.105 58.824 59.018 -0.149 0.000 1.643 155 C CB -0.093 27.531 27.740 -0.194 0.000 2.528 155 C HN 0.543 nan 8.230 nan 0.000 0.606 156 E N 3.872 124.097 120.200 0.043 0.000 2.511 156 E HA -0.110 4.240 4.350 -0.000 0.000 0.196 156 E C 0.684 177.208 176.600 -0.127 0.000 1.066 156 E CA 1.100 57.462 56.400 -0.064 0.000 0.871 156 E CB -0.269 29.346 29.700 -0.142 0.000 0.863 156 E HN 0.852 nan 8.360 nan 0.000 0.520 157 F N 1.343 121.414 119.950 0.201 0.000 2.695 157 F HA 0.361 4.888 4.527 -0.000 0.000 0.303 157 F C 1.216 177.080 175.800 0.105 0.000 1.091 157 F CA -0.313 57.815 58.000 0.215 0.000 1.300 157 F CB 0.343 39.465 39.000 0.203 0.000 1.071 157 F HN -0.055 nan 8.300 nan 0.000 0.578 158 A N 1.472 124.400 122.820 0.180 0.000 2.425 158 A HA 0.406 4.726 4.320 -0.000 0.000 0.249 158 A C 0.169 177.781 177.584 0.047 0.000 1.084 158 A CA -0.355 51.739 52.037 0.095 0.000 0.781 158 A CB 0.176 19.201 19.000 0.041 0.000 1.019 158 A HN 0.061 nan 8.150 nan 0.000 0.490 159 L N 2.058 123.299 121.223 0.029 0.000 2.452 159 L HA 0.417 4.757 4.340 -0.000 0.000 0.267 159 L C 0.406 177.271 176.870 -0.008 0.000 1.188 159 L CA 0.728 55.564 54.840 -0.006 0.000 0.821 159 L CB 0.624 42.667 42.059 -0.026 0.000 1.102 159 L HN 0.898 nan 8.230 nan 0.000 0.470 160 M N 1.606 121.201 119.600 -0.008 0.000 2.470 160 M HA 0.355 4.835 4.480 -0.000 0.000 0.285 160 M C -1.690 174.623 176.300 0.022 0.000 1.213 160 M CA -0.667 54.637 55.300 0.006 0.000 0.901 160 M CB 2.632 35.238 32.600 0.010 0.000 1.718 160 M HN 0.442 nan 8.290 nan 0.000 0.469 161 D N 2.255 122.667 120.400 0.022 0.000 2.198 161 D HA 0.216 4.856 4.640 -0.000 0.000 0.245 161 D C -0.673 175.671 176.300 0.072 0.000 1.079 161 D CA -0.037 53.986 54.000 0.038 0.000 0.854 161 D CB 1.799 42.609 40.800 0.017 0.000 1.148 161 D HN 0.693 nan 8.370 nan 0.000 0.456 162 C N 5.259 124.635 119.300 0.126 0.000 2.634 162 C HA 0.100 4.560 4.460 -0.000 0.000 0.418 162 C C -0.746 174.299 174.990 0.092 0.000 1.373 162 C CA -1.289 57.811 59.018 0.136 0.000 1.756 162 C CB 0.012 27.890 27.740 0.229 0.000 2.589 162 C HN 0.505 nan 8.230 nan 0.000 0.602 163 P HA -0.064 nan 4.420 nan 0.000 0.234 163 P C 0.592 177.918 177.300 0.044 0.000 1.167 163 P CA 1.380 64.505 63.100 0.041 0.000 0.763 163 P CB 0.295 32.008 31.700 0.022 0.000 0.835 164 Q N -0.758 119.080 119.800 0.063 0.000 2.462 164 Q HA 0.041 4.381 4.340 -0.000 0.000 0.224 164 Q C 2.039 178.086 176.000 0.078 0.000 0.911 164 Q CA 1.153 56.990 55.803 0.057 0.000 0.925 164 Q CB -0.486 28.277 28.738 0.041 0.000 1.063 164 Q HN 0.389 nan 8.270 nan 0.000 0.572 165 C N -0.232 119.142 119.300 0.122 0.000 3.243 165 C HA 0.320 4.780 4.460 -0.000 0.000 0.286 165 C C 0.652 175.707 174.990 0.108 0.000 1.373 165 C CA 0.035 59.129 59.018 0.127 0.000 1.749 165 C CB -0.664 27.191 27.740 0.191 0.000 2.313 165 C HN 0.683 nan 8.230 nan 0.000 0.644 166 Q N -0.022 119.834 119.800 0.094 0.000 2.401 166 Q HA -0.290 4.050 4.340 -0.000 0.000 0.244 166 Q C -0.163 175.863 176.000 0.044 0.000 0.941 166 Q CA 1.408 57.248 55.803 0.061 0.000 1.179 166 Q CB -1.929 26.831 28.738 0.036 0.000 1.665 166 Q HN 0.830 nan 8.270 nan 0.000 0.547 167 R N 1.877 122.423 120.500 0.078 0.000 2.582 167 R HA 0.362 4.702 4.340 -0.000 0.000 0.271 167 R C -2.150 174.080 176.300 -0.117 0.000 1.078 167 R CA -1.531 54.553 56.100 -0.027 0.000 1.127 167 R CB 0.399 30.708 30.300 0.015 0.000 1.038 167 R HN 0.139 nan 8.270 nan 0.000 0.500 168 P HA 0.252 nan 4.420 nan 0.000 0.290 168 P C -1.140 175.732 177.300 -0.714 0.000 1.276 168 P CA -0.018 62.885 63.100 -0.328 0.000 0.808 168 P CB 0.742 32.299 31.700 -0.239 0.000 0.966 169 F N -0.541 119.327 119.950 -0.138 0.000 2.631 169 F HA 0.302 4.829 4.527 -0.000 0.000 0.308 169 F C 0.654 176.355 175.800 -0.165 0.000 1.097 169 F CA -0.799 57.108 58.000 -0.154 0.000 0.952 169 F CB 1.887 40.791 39.000 -0.160 0.000 1.307 169 F HN 0.193 nan 8.300 nan 0.000 0.450 170 Q N 2.062 121.822 119.800 -0.067 0.000 2.364 170 Q HA 0.092 4.432 4.340 -0.000 0.000 0.267 170 Q C 1.139 176.967 176.000 -0.286 0.000 0.999 170 Q CA -0.180 55.500 55.803 -0.205 0.000 0.886 170 Q CB 1.274 29.793 28.738 -0.366 0.000 1.243 170 Q HN 0.661 nan 8.270 nan 0.000 0.415 171 K N 2.526 122.831 120.400 -0.158 0.000 2.113 171 K HA -0.226 4.093 4.320 -0.000 0.000 0.208 171 K C 1.624 178.150 176.600 -0.123 0.000 1.047 171 K CA 1.873 58.096 56.287 -0.105 0.000 0.928 171 K CB -0.199 32.280 32.500 -0.036 0.000 0.716 171 K HN 0.686 nan 8.250 nan 0.000 0.446 172 F N -1.294 118.603 119.950 -0.088 0.000 2.451 172 F HA -0.057 4.470 4.527 -0.000 0.000 0.299 172 F C 1.912 177.712 175.800 0.000 0.000 1.101 172 F CA 1.097 59.037 58.000 -0.100 0.000 1.436 172 F CB -0.452 38.413 39.000 -0.226 0.000 1.074 172 F HN 0.120 nan 8.300 nan 0.000 0.553 173 H N -0.463 118.286 119.070 -0.535 0.000 2.648 173 H HA 0.167 4.723 4.556 -0.000 0.000 0.265 173 H C 1.787 177.007 175.328 -0.180 0.000 0.961 173 H CA 0.204 56.083 56.048 -0.282 0.000 1.185 173 H CB -0.128 29.376 29.762 -0.430 0.000 1.449 173 H HN 0.244 nan 8.280 nan 0.000 0.523 174 I N 0.800 121.213 120.570 -0.261 0.000 2.194 174 I HA -0.324 3.846 4.170 -0.000 0.000 0.246 174 I C 1.522 177.490 176.117 -0.249 0.000 1.093 174 I CA 1.388 62.549 61.300 -0.232 0.000 1.355 174 I CB -0.302 37.637 38.000 -0.102 0.000 1.046 174 I HN 0.379 nan 8.210 nan 0.000 0.413 175 N N 0.129 118.706 118.700 -0.206 0.000 2.216 175 N HA -0.084 4.656 4.740 -0.000 0.000 0.183 175 N C 2.019 177.386 175.510 -0.238 0.000 1.017 175 N CA 1.532 54.478 53.050 -0.174 0.000 0.861 175 N CB -0.228 38.194 38.487 -0.107 0.000 0.986 175 N HN 0.392 nan 8.380 nan 0.000 0.428 176 I N 0.463 120.838 120.570 -0.324 0.000 2.252 176 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 176 I C 2.447 178.300 176.117 -0.440 0.000 1.102 176 I CA 1.084 62.185 61.300 -0.331 0.000 1.385 176 I CB -0.295 37.545 38.000 -0.267 0.000 1.064 176 I HN 0.144 nan 8.210 nan 0.000 0.414 177 H N 1.333 119.927 119.070 -0.794 0.000 2.293 177 H HA -0.154 4.402 4.556 -0.000 0.000 0.300 177 H C 2.155 177.238 175.328 -0.409 0.000 1.082 177 H CA 2.041 57.692 56.048 -0.662 0.000 1.308 177 H CB -0.150 29.011 29.762 -1.002 0.000 1.375 177 H HN 0.199 nan 8.280 nan 0.000 0.495 178 I N -0.102 120.246 120.570 -0.370 0.000 2.286 178 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 178 I C 1.744 177.699 176.117 -0.269 0.000 1.115 178 I CA 1.191 62.328 61.300 -0.272 0.000 1.392 178 I CB -0.057 37.865 38.000 -0.129 0.000 1.065 178 I HN 0.314 nan 8.210 nan 0.000 0.418 179 L N -0.571 120.499 121.223 -0.255 0.000 2.556 179 L HA 0.056 4.396 4.340 -0.000 0.000 0.226 179 L C 1.884 178.605 176.870 -0.248 0.000 1.089 179 L CA 0.464 55.177 54.840 -0.212 0.000 0.864 179 L CB -0.050 41.916 42.059 -0.154 0.000 1.067 179 L HN 0.122 nan 8.230 nan 0.000 0.477 180 K N -1.006 119.217 120.400 -0.294 0.000 2.462 180 K HA 0.129 4.449 4.320 -0.000 0.000 0.201 180 K C 0.621 177.013 176.600 -0.345 0.000 1.268 180 K CA 0.141 56.255 56.287 -0.289 0.000 0.933 180 K CB 0.627 33.008 32.500 -0.199 0.000 1.162 180 K HN 0.037 nan 8.250 nan 0.000 0.527 181 D N 0.549 120.718 120.400 -0.385 0.000 2.455 181 D HA 0.007 4.646 4.640 -0.000 0.000 0.228 181 D C 0.342 176.397 176.300 -0.408 0.000 1.070 181 D CA -0.005 53.789 54.000 -0.342 0.000 0.881 181 D CB -0.088 40.594 40.800 -0.196 0.000 1.087 181 D HN 0.026 nan 8.370 nan 0.000 0.498 182 C N 3.566 122.459 119.300 -0.679 0.000 2.601 182 C HA 0.034 4.493 4.460 -0.000 0.000 0.405 182 C C -0.984 173.924 174.990 -0.137 0.000 1.441 182 C CA -0.951 57.779 59.018 -0.480 0.000 1.555 182 C CB 0.290 27.744 27.740 -0.478 0.000 2.450 182 C HN 0.077 nan 8.230 nan 0.000 0.614 183 P HA -0.048 nan 4.420 nan 0.000 0.225 183 P C 1.061 178.432 177.300 0.120 0.000 1.148 183 P CA 1.180 64.355 63.100 0.124 0.000 0.779 183 P CB 0.003 31.776 31.700 0.123 0.000 0.780 184 R N -0.513 120.030 120.500 0.071 0.000 2.393 184 R HA 0.139 4.479 4.340 -0.000 0.000 0.244 184 R C 0.817 177.139 176.300 0.037 0.000 0.920 184 R CA -0.168 55.968 56.100 0.061 0.000 1.076 184 R CB -0.595 29.741 30.300 0.060 0.000 1.119 184 R HN 0.376 nan 8.270 nan 0.000 0.524 185 R N 1.180 121.688 120.500 0.013 0.000 2.623 185 R HA 0.070 4.410 4.340 -0.000 0.000 0.271 185 R C -0.557 175.761 176.300 0.031 0.000 1.043 185 R CA 0.047 56.135 56.100 -0.020 0.000 1.083 185 R CB 0.655 30.896 30.300 -0.098 0.000 0.974 185 R HN -0.153 nan 8.270 nan 0.000 0.436 186 Q N 2.683 122.488 119.800 0.008 0.000 2.279 186 Q HA 0.252 4.592 4.340 -0.000 0.000 0.256 186 Q C -0.152 175.858 176.000 0.017 0.000 0.937 186 Q CA -0.432 55.378 55.803 0.012 0.000 0.933 186 Q CB 1.723 30.458 28.738 -0.005 0.000 1.189 186 Q HN 0.588 nan 8.270 nan 0.000 0.417 187 V N -0.643 119.289 119.914 0.029 0.000 3.001 187 V HA 0.755 4.875 4.120 -0.000 0.000 0.314 187 V C -0.201 175.882 176.094 -0.017 0.000 1.099 187 V CA -0.891 61.429 62.300 0.033 0.000 0.989 187 V CB 2.285 34.180 31.823 0.120 0.000 1.040 187 V HN 0.592 nan 8.190 nan 0.000 0.434 188 S N 0.901 116.590 115.700 -0.018 0.000 2.549 188 S HA 0.485 4.955 4.470 -0.000 0.000 0.297 188 S C -0.239 174.335 174.600 -0.044 0.000 1.115 188 S CA -0.380 57.794 58.200 -0.044 0.000 1.059 188 S CB 1.412 64.596 63.200 -0.026 0.000 1.046 188 S HN 1.218 nan 8.310 nan 0.000 0.506 189 C N 2.772 122.028 119.300 -0.073 0.000 2.585 189 C HA 0.189 4.649 4.460 -0.000 0.000 0.406 189 C C 1.504 176.503 174.990 0.016 0.000 1.312 189 C CA -0.354 58.649 59.018 -0.025 0.000 1.924 189 C CB -0.914 26.822 27.740 -0.005 0.000 2.578 189 C HN 0.897 nan 8.230 nan 0.000 0.580 190 D N 3.110 123.527 120.400 0.029 0.000 2.218 190 D HA -0.114 4.526 4.640 -0.000 0.000 0.204 190 D C 1.431 177.748 176.300 0.029 0.000 0.976 190 D CA 1.461 55.476 54.000 0.025 0.000 0.853 190 D CB 0.106 40.920 40.800 0.025 0.000 0.939 190 D HN 0.694 nan 8.370 nan 0.000 0.481 191 N N 0.111 118.838 118.700 0.045 0.000 2.258 191 N HA -0.058 4.682 4.740 -0.000 0.000 0.183 191 N C 2.014 177.550 175.510 0.044 0.000 1.029 191 N CA 0.911 53.986 53.050 0.042 0.000 0.857 191 N CB -0.124 38.390 38.487 0.044 0.000 1.008 191 N HN 0.315 nan 8.380 nan 0.000 0.433 192 C N -0.359 118.982 119.300 0.068 0.000 3.038 192 C HA 0.777 5.237 4.460 -0.000 0.000 0.279 192 C C 1.236 176.247 174.990 0.034 0.000 1.276 192 C CA -0.118 58.934 59.018 0.057 0.000 1.697 192 C CB -0.451 27.343 27.740 0.089 0.000 2.032 192 C HN 0.417 nan 8.230 nan 0.000 0.636 193 A N 0.084 122.916 122.820 0.019 0.000 2.847 193 A HA 0.091 4.411 4.320 -0.000 0.000 0.263 193 A C 0.690 178.262 177.584 -0.021 0.000 1.391 193 A CA 1.047 53.083 52.037 -0.002 0.000 0.866 193 A CB -2.221 16.780 19.000 0.002 0.000 1.057 193 A HN 2.223 nan 8.150 nan 0.000 0.673 194 A N 0.067 122.865 122.820 -0.038 0.000 2.388 194 A HA 0.640 4.960 4.320 -0.000 0.000 0.257 194 A C 0.630 178.135 177.584 -0.132 0.000 1.095 194 A CA 0.786 52.776 52.037 -0.079 0.000 0.791 194 A CB 0.396 19.339 19.000 -0.096 0.000 1.029 194 A HN 1.772 nan 8.150 nan 0.000 0.489 195 S N 2.330 117.972 115.700 -0.097 0.000 2.480 195 S HA 0.731 5.201 4.470 -0.000 0.000 0.286 195 S C -0.223 174.316 174.600 -0.102 0.000 1.180 195 S CA -0.518 57.630 58.200 -0.085 0.000 1.075 195 S CB -0.058 63.115 63.200 -0.046 0.000 0.996 195 S HN 0.867 nan 8.310 nan 0.000 0.487 196 M N 3.146 122.685 119.600 -0.102 0.000 2.755 196 M HA 0.774 5.254 4.480 -0.000 0.000 0.273 196 M C -0.976 175.302 176.300 -0.036 0.000 1.278 196 M CA -1.198 54.049 55.300 -0.088 0.000 0.819 196 M CB 1.276 33.781 32.600 -0.158 0.000 1.694 196 M HN 0.513 nan 8.290 nan 0.000 0.460 197 A N 0.873 123.682 122.820 -0.018 0.000 2.409 197 A HA 0.425 4.745 4.320 -0.000 0.000 0.262 197 A C 0.350 177.953 177.584 0.031 0.000 1.113 197 A CA -0.493 51.559 52.037 0.026 0.000 0.790 197 A CB -0.168 18.848 19.000 0.027 0.000 1.046 197 A HN 0.840 nan 8.150 nan 0.000 0.496 198 F N 2.183 122.111 119.950 -0.038 0.000 2.085 198 F HA -0.312 4.215 4.527 -0.000 0.000 0.299 198 F C 2.322 178.111 175.800 -0.017 0.000 1.096 198 F CA 2.760 60.740 58.000 -0.034 0.000 1.227 198 F CB -0.039 38.935 39.000 -0.044 0.000 0.983 198 F HN 0.818 nan 8.300 nan 0.000 0.482 199 E N -1.239 118.960 120.200 -0.001 0.000 2.401 199 E HA -0.203 4.147 4.350 -0.000 0.000 0.199 199 E C 0.870 177.402 176.600 -0.113 0.000 1.023 199 E CA 1.440 57.806 56.400 -0.056 0.000 0.859 199 E CB -0.473 29.258 29.700 0.051 0.000 0.780 199 E HN 0.439 nan 8.360 nan 0.000 0.523 200 D N 0.676 121.008 120.400 -0.113 0.000 2.369 200 D HA 0.017 4.657 4.640 -0.000 0.000 0.211 200 D C 1.327 177.572 176.300 -0.092 0.000 1.077 200 D CA 0.062 54.016 54.000 -0.076 0.000 0.842 200 D CB 0.267 41.048 40.800 -0.032 0.000 0.947 200 D HN 0.212 nan 8.370 nan 0.000 0.509 201 K N 1.452 121.726 120.400 -0.210 0.000 2.026 201 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 201 K C 1.844 178.385 176.600 -0.098 0.000 1.048 201 K CA 1.164 57.337 56.287 -0.190 0.000 0.929 201 K CB 0.221 32.480 32.500 -0.401 0.000 0.713 201 K HN 0.004 nan 8.250 nan 0.000 0.439 202 E N 0.580 120.690 120.200 -0.151 0.000 2.038 202 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 202 E C 1.983 178.558 176.600 -0.041 0.000 1.000 202 E CA 1.739 58.086 56.400 -0.089 0.000 0.803 202 E CB -0.115 29.528 29.700 -0.095 0.000 0.750 202 E HN 0.379 nan 8.360 nan 0.000 0.448 203 I N 0.099 120.650 120.570 -0.032 0.000 2.361 203 I HA -0.238 3.932 4.170 -0.000 0.000 0.251 203 I C 2.452 178.564 176.117 -0.009 0.000 1.133 203 I CA 1.320 62.609 61.300 -0.019 0.000 1.413 203 I CB -0.365 37.628 38.000 -0.013 0.000 1.073 203 I HN 0.289 nan 8.210 nan 0.000 0.424 204 H N 1.104 120.138 119.070 -0.060 0.000 2.333 204 H HA -0.163 4.393 4.556 -0.000 0.000 0.302 204 H C 1.846 177.148 175.328 -0.043 0.000 1.075 204 H CA 1.846 57.865 56.048 -0.048 0.000 1.348 204 H CB 0.050 29.780 29.762 -0.052 0.000 1.393 204 H HN 0.163 nan 8.280 nan 0.000 0.509 205 D N 0.333 120.737 120.400 0.007 0.000 2.144 205 D HA -0.143 4.497 4.640 -0.000 0.000 0.199 205 D C 1.884 178.135 176.300 -0.081 0.000 0.984 205 D CA 1.143 55.128 54.000 -0.025 0.000 0.834 205 D CB -0.183 40.628 40.800 0.018 0.000 0.955 205 D HN 0.619 nan 8.370 nan 0.000 0.465 206 Q N -0.191 119.565 119.800 -0.072 0.000 2.436 206 Q HA -0.027 4.313 4.340 -0.000 0.000 0.209 206 Q C 0.186 176.135 176.000 -0.085 0.000 0.965 206 Q CA 0.642 56.406 55.803 -0.064 0.000 0.910 206 Q CB 0.093 28.803 28.738 -0.047 0.000 0.980 206 Q HN 0.246 nan 8.270 nan 0.000 0.491 207 N N -1.080 117.538 118.700 -0.137 0.000 2.390 207 N HA 0.111 4.850 4.740 -0.000 0.000 0.259 207 N C -1.220 174.157 175.510 -0.222 0.000 1.395 207 N CA -0.239 52.727 53.050 -0.141 0.000 0.852 207 N CB 0.896 39.318 38.487 -0.108 0.000 1.371 207 N HN 0.064 nan 8.380 nan 0.000 0.491 208 C N 1.121 120.250 119.300 -0.285 0.000 2.536 208 C HA 0.366 4.826 4.460 -0.000 0.000 0.396 208 C C -0.908 173.988 174.990 -0.155 0.000 1.279 208 C CA -1.376 57.431 59.018 -0.351 0.000 2.148 208 C CB 0.640 28.171 27.740 -0.348 0.000 2.584 208 C HN 0.350 nan 8.230 nan 0.000 0.579 209 P HA 0.038 nan 4.420 nan 0.000 0.236 209 P C 0.441 177.721 177.300 -0.033 0.000 1.172 209 P CA 0.488 63.557 63.100 -0.051 0.000 0.759 209 P CB -0.193 31.491 31.700 -0.027 0.000 0.843 210 L N 0.000 121.202 121.223 -0.035 0.000 2.949 210 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 210 L CA 0.000 54.831 54.840 -0.014 0.000 0.813 210 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 210 L HN 0.000 nan 8.230 nan 0.000 0.502