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 3hr7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQHLVLIGFM GSGKSSLAQE LGLALKLEVL DTDMIISERV GLSVREIFEE DATA SEQUENCE LGEDNFRMFE KNLIDELKTL KTPHVISTGG GIVMHENLKG LGTTFYLKMD DATA SEQUENCE FETLIKRLNQ XXXXXXXLLN NLTQAKELFE KRQALYEKNA SFIIDARGGL DATA SEQUENCE NNSLKQVLQF IA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.270 176.300 -0.050 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 Q N 1.062 120.855 119.800 -0.011 0.000 2.259 2 Q HA 0.309 4.651 4.340 0.004 0.000 0.249 2 Q C -0.210 175.810 176.000 0.034 0.000 0.914 2 Q CA -0.189 55.596 55.803 -0.030 0.000 0.904 2 Q CB 1.143 29.910 28.738 0.048 0.000 1.213 2 Q HN 0.231 nan 8.270 nan 0.000 0.428 3 H N 1.677 120.818 119.070 0.120 0.000 2.948 3 H HA 0.053 4.611 4.556 0.004 0.000 0.351 3 H C -0.068 175.371 175.328 0.185 0.000 1.079 3 H CA 0.451 56.585 56.048 0.144 0.000 1.407 3 H CB 0.314 30.148 29.762 0.121 0.000 1.373 3 H HN 0.354 nan 8.280 nan 0.000 0.605 4 L N 3.421 124.845 121.223 0.334 0.000 2.262 4 L HA 0.239 4.581 4.340 0.004 0.000 0.288 4 L C -0.184 176.875 176.870 0.315 0.000 1.035 4 L CA -0.667 54.387 54.840 0.355 0.000 0.820 4 L CB 0.989 43.161 42.059 0.189 0.000 1.204 4 L HN 0.166 nan 8.230 nan 0.000 0.424 5 V N 5.381 125.531 119.914 0.394 0.000 2.347 5 V HA 0.358 4.480 4.120 0.004 0.000 0.280 5 V C 0.223 176.521 176.094 0.341 0.000 1.021 5 V CA -0.423 62.047 62.300 0.283 0.000 0.847 5 V CB 1.745 33.696 31.823 0.213 0.000 0.990 5 V HN 0.533 nan 8.190 nan 0.000 0.444 6 L N 6.957 128.331 121.223 0.252 0.000 2.264 6 L HA 0.635 4.977 4.340 0.004 0.000 0.289 6 L C -0.103 176.902 176.870 0.224 0.000 1.044 6 L CA -0.255 54.738 54.840 0.255 0.000 0.807 6 L CB 1.021 43.182 42.059 0.170 0.000 1.192 6 L HN 0.647 nan 8.230 nan 0.000 0.425 7 I N -0.045 120.682 120.570 0.262 0.000 2.740 7 I HA 1.061 5.233 4.170 0.004 0.000 0.303 7 I C 0.115 176.353 176.117 0.203 0.000 1.044 7 I CA -0.467 60.980 61.300 0.244 0.000 1.064 7 I CB 2.313 40.477 38.000 0.272 0.000 1.249 7 I HN 0.636 nan 8.210 nan 0.000 0.433 8 G N 2.885 111.671 108.800 -0.025 0.000 2.356 8 G HA2 0.224 4.186 3.960 0.004 0.000 0.288 8 G HA3 0.224 4.186 3.960 0.004 0.000 0.288 8 G C -1.496 173.143 174.900 -0.435 0.000 1.302 8 G CA -1.073 43.779 45.100 -0.413 0.000 0.887 8 G HN 0.606 nan 8.290 nan 0.000 0.521 9 F N 0.938 120.760 119.950 -0.212 0.000 2.410 9 F HA 0.532 5.062 4.527 0.005 0.000 0.334 9 F C 1.457 177.297 175.800 0.067 0.000 1.134 9 F CA -0.188 57.819 58.000 0.013 0.000 1.227 9 F CB 1.193 40.283 39.000 0.150 0.000 1.194 9 F HN 0.535 nan 8.300 nan 0.000 0.571 10 M N 2.387 122.150 119.600 0.272 0.000 2.248 10 M HA 0.249 4.731 4.480 0.004 0.000 0.343 10 M C 1.077 177.466 176.300 0.149 0.000 1.243 10 M CA 1.485 56.891 55.300 0.176 0.000 1.025 10 M CB -0.064 32.623 32.600 0.144 0.000 1.759 10 M HN 0.927 nan 8.290 nan 0.000 0.452 11 G N 2.297 111.157 108.800 0.100 0.000 2.159 11 G HA2 -0.303 3.659 3.960 0.004 0.000 0.256 11 G HA3 -0.303 3.659 3.960 0.004 0.000 0.256 11 G C 0.610 175.549 174.900 0.064 0.000 0.977 11 G CA 0.742 45.879 45.100 0.062 0.000 0.652 11 G HN 1.047 nan 8.290 nan 0.000 0.531 12 S N -0.626 115.136 115.700 0.103 0.000 2.522 12 S HA 0.388 4.860 4.470 0.004 0.000 0.227 12 S C 2.161 176.798 174.600 0.061 0.000 0.986 12 S CA 1.382 59.639 58.200 0.094 0.000 0.929 12 S CB 0.198 63.483 63.200 0.143 0.000 0.769 12 S HN 2.362 nan 8.310 nan 0.000 0.529 13 G N 1.234 110.068 108.800 0.056 0.000 2.148 13 G HA2 -0.229 3.734 3.960 0.004 0.000 0.203 13 G HA3 -0.229 3.734 3.960 0.004 0.000 0.203 13 G C 0.672 175.601 174.900 0.048 0.000 0.993 13 G CA 0.205 45.330 45.100 0.041 0.000 0.661 13 G HN 0.468 nan 8.290 nan 0.000 0.518 14 K N 0.586 121.026 120.400 0.067 0.000 2.044 14 K HA -0.077 4.245 4.320 0.004 0.000 0.210 14 K C 2.655 179.289 176.600 0.056 0.000 1.049 14 K CA 1.803 58.134 56.287 0.074 0.000 0.927 14 K CB -0.253 32.305 32.500 0.096 0.000 0.713 14 K HN 0.337 nan 8.250 nan 0.000 0.443 15 S N 0.594 116.326 115.700 0.053 0.000 2.356 15 S HA -0.112 4.360 4.470 0.004 0.000 0.223 15 S C 2.121 176.738 174.600 0.028 0.000 1.032 15 S CA 1.484 59.710 58.200 0.043 0.000 1.005 15 S CB -0.145 63.080 63.200 0.043 0.000 0.867 15 S HN 0.237 nan 8.310 nan 0.000 0.449 16 S N 1.639 117.353 115.700 0.024 0.000 2.355 16 S HA -0.020 4.452 4.470 0.004 0.000 0.222 16 S C 1.828 176.432 174.600 0.005 0.000 1.031 16 S CA 0.862 59.070 58.200 0.013 0.000 0.993 16 S CB -0.495 62.711 63.200 0.010 0.000 0.859 16 S HN 0.325 nan 8.310 nan 0.000 0.453 17 L N 2.220 123.447 121.223 0.007 0.000 2.012 17 L HA -0.052 4.290 4.340 0.004 0.000 0.210 17 L C 2.388 179.249 176.870 -0.015 0.000 1.073 17 L CA 1.941 56.777 54.840 -0.007 0.000 0.748 17 L CB -1.122 40.934 42.059 -0.004 0.000 0.891 17 L HN 0.255 nan 8.230 nan 0.000 0.431 18 A N -1.141 121.681 122.820 0.003 0.000 1.908 18 A HA -0.322 4.000 4.320 0.004 0.000 0.218 18 A C 2.342 179.926 177.584 -0.001 0.000 1.181 18 A CA 2.061 54.101 52.037 0.006 0.000 0.627 18 A CB -0.751 18.267 19.000 0.030 0.000 0.818 18 A HN 0.688 nan 8.150 nan 0.000 0.445 19 Q N -1.054 118.748 119.800 0.002 0.000 2.079 19 Q HA -0.190 4.153 4.340 0.004 0.000 0.200 19 Q C 1.873 177.867 176.000 -0.011 0.000 0.974 19 Q CA 1.424 57.226 55.803 -0.001 0.000 0.840 19 Q CB -0.093 28.647 28.738 0.003 0.000 0.898 19 Q HN 0.593 nan 8.270 nan 0.000 0.430 20 E N 0.588 120.779 120.200 -0.016 0.000 2.077 20 E HA -0.152 4.200 4.350 0.004 0.000 0.193 20 E C 2.107 178.685 176.600 -0.035 0.000 0.989 20 E CA 0.738 57.124 56.400 -0.025 0.000 0.800 20 E CB -0.208 29.476 29.700 -0.027 0.000 0.746 20 E HN 0.409 nan 8.360 nan 0.000 0.452 21 L N 0.113 121.309 121.223 -0.045 0.000 2.046 21 L HA -0.122 4.220 4.340 0.004 0.000 0.208 21 L C 2.459 179.304 176.870 -0.042 0.000 1.077 21 L CA 1.346 56.151 54.840 -0.059 0.000 0.747 21 L CB -0.733 41.277 42.059 -0.082 0.000 0.896 21 L HN 0.206 nan 8.230 nan 0.000 0.432 22 G N 0.053 108.836 108.800 -0.029 0.000 2.476 22 G HA2 -0.267 3.696 3.960 0.004 0.000 0.218 22 G HA3 -0.267 3.696 3.960 0.004 0.000 0.218 22 G C 1.585 176.468 174.900 -0.027 0.000 1.164 22 G CA 0.853 45.938 45.100 -0.025 0.000 0.768 22 G HN 0.252 nan 8.290 nan 0.000 0.560 23 L N 0.545 121.754 121.223 -0.024 0.000 2.017 23 L HA -0.048 4.294 4.340 0.004 0.000 0.208 23 L C 3.423 180.278 176.870 -0.025 0.000 1.073 23 L CA 1.089 55.915 54.840 -0.022 0.000 0.745 23 L CB -0.433 41.615 42.059 -0.019 0.000 0.894 23 L HN 0.321 nan 8.230 nan 0.000 0.432 24 A N -0.211 122.591 122.820 -0.030 0.000 1.930 24 A HA -0.081 4.242 4.320 0.004 0.000 0.217 24 A C 2.067 179.633 177.584 -0.030 0.000 1.175 24 A CA 1.277 53.295 52.037 -0.032 0.000 0.627 24 A CB -0.443 18.533 19.000 -0.040 0.000 0.815 24 A HN 0.412 nan 8.150 nan 0.000 0.443 25 L N -1.575 119.629 121.223 -0.031 0.000 2.607 25 L HA 0.132 4.474 4.340 0.004 0.000 0.228 25 L C -0.011 176.844 176.870 -0.026 0.000 1.123 25 L CA -0.050 54.774 54.840 -0.027 0.000 0.890 25 L CB -0.035 42.008 42.059 -0.026 0.000 1.103 25 L HN 0.289 nan 8.230 nan 0.000 0.468 26 K N 1.082 121.465 120.400 -0.028 0.000 3.148 26 K HA -0.174 4.148 4.320 0.004 0.000 0.267 26 K C -0.540 176.034 176.600 -0.044 0.000 0.996 26 K CA 0.501 56.770 56.287 -0.031 0.000 0.737 26 K CB -1.800 30.685 32.500 -0.024 0.000 1.308 26 K HN 0.311 nan 8.250 nan 0.000 0.470 27 L N 0.351 121.542 121.223 -0.053 0.000 2.303 27 L HA 0.391 4.733 4.340 0.004 0.000 0.266 27 L C 0.813 177.619 176.870 -0.106 0.000 1.011 27 L CA -1.232 53.554 54.840 -0.091 0.000 0.818 27 L CB 1.419 43.435 42.059 -0.071 0.000 1.326 27 L HN 0.030 nan 8.230 nan 0.000 0.435 28 E N 0.986 121.063 120.200 -0.205 0.000 2.373 28 E HA 0.363 4.715 4.350 0.004 0.000 0.263 28 E C -0.925 175.647 176.600 -0.048 0.000 1.073 28 E CA -0.299 56.012 56.400 -0.148 0.000 0.894 28 E CB 2.018 31.585 29.700 -0.222 0.000 1.008 28 E HN 0.145 nan 8.360 nan 0.000 0.420 29 V N 3.074 123.009 119.914 0.035 0.000 2.604 29 V HA 0.477 4.599 4.120 0.004 0.000 0.305 29 V C 0.006 176.153 176.094 0.087 0.000 1.043 29 V CA -0.722 61.615 62.300 0.062 0.000 0.888 29 V CB 1.520 33.362 31.823 0.032 0.000 0.995 29 V HN 0.424 nan 8.190 nan 0.000 0.429 30 L N 2.868 124.139 121.223 0.080 0.000 2.388 30 L HA 0.661 5.003 4.340 0.004 0.000 0.264 30 L C -1.253 175.638 176.870 0.035 0.000 0.998 30 L CA -0.535 54.333 54.840 0.046 0.000 0.817 30 L CB 2.545 44.606 42.059 0.003 0.000 1.338 30 L HN 0.664 nan 8.230 nan 0.000 0.414 31 D N -0.714 119.705 120.400 0.031 0.000 2.492 31 D HA 0.269 4.912 4.640 0.004 0.000 0.248 31 D C 0.902 177.226 176.300 0.041 0.000 1.101 31 D CA -0.302 53.725 54.000 0.045 0.000 0.840 31 D CB 1.761 42.594 40.800 0.055 0.000 1.209 31 D HN 0.642 nan 8.370 nan 0.000 0.524 32 T N 0.565 115.149 114.554 0.050 0.000 2.821 32 T HA -0.139 4.213 4.350 0.004 0.000 0.267 32 T C 1.221 175.969 174.700 0.081 0.000 1.046 32 T CA 0.881 63.005 62.100 0.041 0.000 1.139 32 T CB -0.104 68.785 68.868 0.035 0.000 0.871 32 T HN 0.268 nan 8.240 nan 0.000 0.454 33 D N 1.107 121.593 120.400 0.143 0.000 2.117 33 D HA 0.020 4.662 4.640 0.004 0.000 0.197 33 D C 2.090 178.473 176.300 0.139 0.000 0.987 33 D CA 1.032 55.157 54.000 0.208 0.000 0.829 33 D CB -0.386 40.547 40.800 0.223 0.000 0.961 33 D HN 0.391 nan 8.370 nan 0.000 0.460 34 M N -0.115 119.540 119.600 0.091 0.000 2.117 34 M HA -0.119 4.363 4.480 0.004 0.000 0.262 34 M C 2.178 178.499 176.300 0.035 0.000 1.065 34 M CA 1.011 56.347 55.300 0.060 0.000 1.114 34 M CB -0.089 32.539 32.600 0.047 0.000 1.361 34 M HN 0.005 nan 8.290 nan 0.000 0.408 35 I N 0.094 120.676 120.570 0.020 0.000 2.142 35 I HA -0.330 3.842 4.170 0.004 0.000 0.240 35 I C 2.180 178.278 176.117 -0.033 0.000 1.078 35 I CA 1.480 62.772 61.300 -0.015 0.000 1.343 35 I CB -0.363 37.618 38.000 -0.033 0.000 1.046 35 I HN 0.250 nan 8.210 nan 0.000 0.405 36 I N -0.222 120.339 120.570 -0.016 0.000 2.179 36 I HA -0.332 3.840 4.170 0.004 0.000 0.242 36 I C 2.782 178.884 176.117 -0.024 0.000 1.088 36 I CA 1.583 62.856 61.300 -0.045 0.000 1.357 36 I CB -0.452 37.545 38.000 -0.005 0.000 1.051 36 I HN 0.207 nan 8.210 nan 0.000 0.409 37 S N 0.208 115.940 115.700 0.054 0.000 2.368 37 S HA -0.268 4.204 4.470 0.004 0.000 0.225 37 S C 2.076 176.676 174.600 0.000 0.000 1.030 37 S CA 1.843 60.074 58.200 0.052 0.000 0.999 37 S CB -0.291 62.957 63.200 0.079 0.000 0.844 37 S HN 0.477 nan 8.310 nan 0.000 0.459 38 E N 0.222 120.417 120.200 -0.008 0.000 2.077 38 E HA -0.168 4.184 4.350 0.004 0.000 0.193 38 E C 2.375 178.944 176.600 -0.051 0.000 0.989 38 E CA 0.896 57.283 56.400 -0.022 0.000 0.800 38 E CB -0.050 29.640 29.700 -0.016 0.000 0.746 38 E HN 0.486 nan 8.360 nan 0.000 0.452 39 R N -0.168 120.281 120.500 -0.085 0.000 2.062 39 R HA -0.082 4.260 4.340 0.004 0.000 0.231 39 R C 2.486 178.694 176.300 -0.153 0.000 1.136 39 R CA 1.474 57.498 56.100 -0.127 0.000 0.948 39 R CB -0.227 29.966 30.300 -0.177 0.000 0.845 39 R HN 0.109 nan 8.270 nan 0.000 0.430 40 V N -0.345 119.452 119.914 -0.195 0.000 2.548 40 V HA -0.008 4.114 4.120 0.004 0.000 0.249 40 V C 1.443 177.486 176.094 -0.084 0.000 1.055 40 V CA 1.519 63.701 62.300 -0.197 0.000 1.065 40 V CB -0.537 31.141 31.823 -0.241 0.000 0.681 40 V HN 0.773 nan 8.190 nan 0.000 0.462 41 G N 0.156 108.926 108.800 -0.050 0.000 2.137 41 G HA2 -0.229 3.733 3.960 0.004 0.000 0.237 41 G HA3 -0.229 3.733 3.960 0.004 0.000 0.237 41 G C -0.195 174.708 174.900 0.004 0.000 1.002 41 G CA 0.311 45.399 45.100 -0.019 0.000 0.702 41 G HN 0.442 nan 8.290 nan 0.000 0.515 42 L N 0.790 122.024 121.223 0.018 0.000 2.401 42 L HA 0.638 4.981 4.340 0.004 0.000 0.266 42 L C 1.077 177.983 176.870 0.060 0.000 0.991 42 L CA -0.622 54.244 54.840 0.043 0.000 0.818 42 L CB 2.083 44.178 42.059 0.060 0.000 1.321 42 L HN 0.378 nan 8.230 nan 0.000 0.413 43 S N 0.783 116.519 115.700 0.059 0.000 2.580 43 S HA 0.117 4.589 4.470 0.004 0.000 0.266 43 S C 1.196 175.846 174.600 0.083 0.000 1.354 43 S CA -0.667 57.574 58.200 0.068 0.000 1.008 43 S CB 1.159 64.393 63.200 0.057 0.000 0.898 43 S HN 0.351 nan 8.310 nan 0.000 0.555 44 V N 2.252 122.217 119.914 0.085 0.000 2.252 44 V HA -0.223 3.899 4.120 0.004 0.000 0.249 44 V C 2.920 179.049 176.094 0.057 0.000 1.056 44 V CA 2.487 64.799 62.300 0.020 0.000 1.022 44 V CB -1.207 30.616 31.823 0.001 0.000 0.641 44 V HN 0.988 nan 8.190 nan 0.000 0.445 45 R N 0.115 120.678 120.500 0.104 0.000 2.103 45 R HA -0.254 4.088 4.340 0.004 0.000 0.242 45 R C 2.242 178.618 176.300 0.127 0.000 1.142 45 R CA 2.366 58.543 56.100 0.129 0.000 0.960 45 R CB -0.289 30.052 30.300 0.068 0.000 0.858 45 R HN 0.662 nan 8.270 nan 0.000 0.439 46 E N 0.068 120.321 120.200 0.088 0.000 2.150 46 E HA -0.160 4.192 4.350 0.004 0.000 0.193 46 E C 2.049 178.701 176.600 0.086 0.000 0.985 46 E CA 1.395 57.843 56.400 0.080 0.000 0.814 46 E CB -0.080 29.658 29.700 0.064 0.000 0.752 46 E HN 0.456 nan 8.360 nan 0.000 0.466 47 I N 0.195 120.809 120.570 0.074 0.000 2.252 47 I HA -0.237 3.935 4.170 0.004 0.000 0.245 47 I C 1.884 177.995 176.117 -0.009 0.000 1.102 47 I CA 0.967 62.305 61.300 0.063 0.000 1.385 47 I CB -0.216 37.880 38.000 0.160 0.000 1.064 47 I HN 0.030 nan 8.210 nan 0.000 0.414 48 F N 1.195 121.141 119.950 -0.007 0.000 2.126 48 F HA -0.202 4.330 4.527 0.008 0.000 0.299 48 F C 2.673 178.474 175.800 0.002 0.000 1.096 48 F CA 1.435 59.418 58.000 -0.028 0.000 1.255 48 F CB -0.438 38.503 39.000 -0.098 0.000 0.997 48 F HN 0.039 nan 8.300 nan 0.000 0.479 49 E N 0.002 120.318 120.200 0.194 0.000 2.106 49 E HA -0.136 4.216 4.350 0.004 0.000 0.192 49 E C 2.066 178.718 176.600 0.087 0.000 0.984 49 E CA 1.117 57.587 56.400 0.117 0.000 0.806 49 E CB -0.136 29.617 29.700 0.088 0.000 0.750 49 E HN 0.469 nan 8.360 nan 0.000 0.458 50 E N -0.209 120.040 120.200 0.082 0.000 2.201 50 E HA 0.079 4.431 4.350 0.004 0.000 0.193 50 E C 2.121 178.759 176.600 0.064 0.000 0.957 50 E CA 0.337 56.777 56.400 0.067 0.000 0.858 50 E CB 0.302 30.040 29.700 0.065 0.000 0.816 50 E HN 0.229 nan 8.360 nan 0.000 0.475 51 L N -0.517 120.746 121.223 0.067 0.000 2.701 51 L HA 0.320 4.662 4.340 0.004 0.000 0.238 51 L C 0.840 177.719 176.870 0.016 0.000 1.106 51 L CA 0.205 55.074 54.840 0.049 0.000 0.898 51 L CB 0.549 42.659 42.059 0.086 0.000 1.188 51 L HN 0.090 nan 8.230 nan 0.000 0.508 52 G N 1.421 110.245 108.800 0.039 0.000 2.746 52 G HA2 -0.203 3.760 3.960 0.004 0.000 0.685 52 G HA3 -0.203 3.760 3.960 0.004 0.000 0.685 52 G C 0.598 175.522 174.900 0.040 0.000 1.350 52 G CA -0.003 45.139 45.100 0.070 0.000 0.837 52 G HN 0.268 nan 8.290 nan 0.000 0.564 53 E N 0.048 120.355 120.200 0.179 0.000 2.150 53 E HA -0.106 4.246 4.350 0.004 0.000 0.193 53 E C 1.364 178.006 176.600 0.070 0.000 0.985 53 E CA 1.727 58.271 56.400 0.240 0.000 0.814 53 E CB -0.186 29.765 29.700 0.417 0.000 0.752 53 E HN 0.514 nan 8.360 nan 0.000 0.466 54 D N 1.296 121.702 120.400 0.011 0.000 2.117 54 D HA -0.111 4.531 4.640 0.004 0.000 0.197 54 D C 1.714 177.910 176.300 -0.173 0.000 0.987 54 D CA 0.840 54.810 54.000 -0.050 0.000 0.829 54 D CB -0.289 40.486 40.800 -0.041 0.000 0.961 54 D HN 0.164 nan 8.370 nan 0.000 0.460 55 N N 0.111 118.661 118.700 -0.249 0.000 2.106 55 N HA -0.135 4.608 4.740 0.004 0.000 0.188 55 N C 1.738 176.676 175.510 -0.954 0.000 1.029 55 N CA 0.364 53.073 53.050 -0.568 0.000 0.848 55 N CB -0.596 37.616 38.487 -0.457 0.000 1.007 55 N HN 0.166 nan 8.380 nan 0.000 0.423 56 F N 2.735 122.267 119.950 -0.696 0.000 2.091 56 F HA -0.151 4.380 4.527 0.007 0.000 0.299 56 F C 2.208 177.819 175.800 -0.316 0.000 1.103 56 F CA 1.454 59.116 58.000 -0.562 0.000 1.228 56 F CB 0.055 38.580 39.000 -0.793 0.000 0.984 56 F HN -0.091 nan 8.300 nan 0.000 0.477 57 R N -0.018 120.381 120.500 -0.168 0.000 2.148 57 R HA -0.154 4.188 4.340 0.004 0.000 0.227 57 R C 2.317 178.573 176.300 -0.073 0.000 1.103 57 R CA 1.427 57.516 56.100 -0.018 0.000 0.983 57 R CB -1.129 29.218 30.300 0.080 0.000 0.874 57 R HN 0.451 nan 8.270 nan 0.000 0.451 58 M N -0.083 119.371 119.600 -0.244 0.000 2.132 58 M HA -0.136 4.346 4.480 0.004 0.000 0.263 58 M C 1.329 177.534 176.300 -0.157 0.000 1.065 58 M CA 1.688 56.863 55.300 -0.208 0.000 1.122 58 M CB -0.088 32.352 32.600 -0.267 0.000 1.365 58 M HN -0.095 nan 8.290 nan 0.000 0.411 59 F N 0.889 120.701 119.950 -0.230 0.000 2.134 59 F HA -0.176 4.353 4.527 0.003 0.000 0.299 59 F C 2.492 178.093 175.800 -0.331 0.000 1.097 59 F CA 1.698 59.534 58.000 -0.273 0.000 1.264 59 F CB -1.390 37.407 39.000 -0.339 0.000 1.001 59 F HN 0.339 nan 8.300 nan 0.000 0.479 60 E N 0.550 120.587 120.200 -0.272 0.000 2.051 60 E HA -0.257 4.096 4.350 0.004 0.000 0.192 60 E C 2.296 178.660 176.600 -0.394 0.000 0.991 60 E CA 1.312 57.517 56.400 -0.325 0.000 0.799 60 E CB -0.070 29.440 29.700 -0.316 0.000 0.748 60 E HN 0.303 nan 8.360 nan 0.000 0.449 61 K N 0.386 120.507 120.400 -0.465 0.000 2.032 61 K HA -0.198 4.124 4.320 0.004 0.000 0.209 61 K C 1.964 178.423 176.600 -0.236 0.000 1.048 61 K CA 1.863 57.868 56.287 -0.471 0.000 0.927 61 K CB -0.007 32.369 32.500 -0.207 0.000 0.712 61 K HN 0.069 nan 8.250 nan 0.000 0.441 62 N N 0.760 119.375 118.700 -0.141 0.000 2.120 62 N HA -0.177 4.565 4.740 0.004 0.000 0.188 62 N C 1.660 177.114 175.510 -0.094 0.000 1.024 62 N CA 1.066 54.066 53.050 -0.083 0.000 0.852 62 N CB -0.378 38.092 38.487 -0.028 0.000 1.003 62 N HN 0.155 nan 8.380 nan 0.000 0.424 63 L N 1.272 122.427 121.223 -0.114 0.000 2.083 63 L HA 0.012 4.354 4.340 0.004 0.000 0.209 63 L C 1.931 178.734 176.870 -0.113 0.000 1.083 63 L CA 1.171 55.945 54.840 -0.110 0.000 0.752 63 L CB -0.495 41.495 42.059 -0.115 0.000 0.899 63 L HN 0.108 nan 8.230 nan 0.000 0.433 64 I N -0.453 120.031 120.570 -0.143 0.000 2.179 64 I HA -0.293 3.879 4.170 0.004 0.000 0.242 64 I C 2.056 178.127 176.117 -0.076 0.000 1.088 64 I CA 1.384 62.614 61.300 -0.116 0.000 1.357 64 I CB -0.587 37.318 38.000 -0.158 0.000 1.051 64 I HN 0.272 nan 8.210 nan 0.000 0.409 65 D N 0.545 120.896 120.400 -0.081 0.000 2.123 65 D HA -0.254 4.388 4.640 0.004 0.000 0.196 65 D C 2.004 178.281 176.300 -0.038 0.000 0.992 65 D CA 1.371 55.340 54.000 -0.050 0.000 0.833 65 D CB -0.277 40.493 40.800 -0.050 0.000 0.954 65 D HN 0.464 nan 8.370 nan 0.000 0.455 66 E N 0.284 120.453 120.200 -0.051 0.000 2.106 66 E HA -0.107 4.245 4.350 0.004 0.000 0.192 66 E C 2.279 178.850 176.600 -0.048 0.000 0.984 66 E CA 0.363 56.734 56.400 -0.048 0.000 0.806 66 E CB -0.009 29.656 29.700 -0.059 0.000 0.750 66 E HN 0.230 nan 8.360 nan 0.000 0.458 67 L N 0.563 121.746 121.223 -0.067 0.000 2.217 67 L HA -0.109 4.234 4.340 0.004 0.000 0.211 67 L C 2.475 179.368 176.870 0.040 0.000 1.107 67 L CA 0.886 55.672 54.840 -0.091 0.000 0.783 67 L CB -0.239 41.714 42.059 -0.176 0.000 0.919 67 L HN 0.015 nan 8.230 nan 0.000 0.442 68 K N -0.157 120.277 120.400 0.058 0.000 2.281 68 K HA -0.155 4.167 4.320 0.004 0.000 0.203 68 K C 1.997 178.646 176.600 0.081 0.000 1.046 68 K CA 1.798 58.147 56.287 0.103 0.000 0.938 68 K CB -0.238 32.289 32.500 0.044 0.000 0.737 68 K HN 0.458 nan 8.250 nan 0.000 0.458 69 T N -1.105 113.478 114.554 0.049 0.000 3.113 69 T HA 0.084 4.436 4.350 0.004 0.000 0.256 69 T C 0.681 175.409 174.700 0.047 0.000 1.131 69 T CA -0.057 62.061 62.100 0.031 0.000 1.074 69 T CB -0.183 68.690 68.868 0.008 0.000 0.944 69 T HN -0.032 nan 8.240 nan 0.000 0.516 70 L N 2.174 123.453 121.223 0.093 0.000 2.369 70 L HA 0.320 4.662 4.340 0.004 0.000 0.279 70 L C 1.350 178.295 176.870 0.125 0.000 1.108 70 L CA -1.023 53.888 54.840 0.118 0.000 0.852 70 L CB 0.936 43.041 42.059 0.076 0.000 1.169 70 L HN 0.110 nan 8.230 nan 0.000 0.452 71 K N 0.696 121.141 120.400 0.075 0.000 2.001 71 K HA -0.020 4.302 4.320 0.004 0.000 0.208 71 K C 0.693 177.317 176.600 0.040 0.000 1.048 71 K CA 0.807 57.111 56.287 0.029 0.000 0.932 71 K CB -0.856 31.665 32.500 0.035 0.000 0.715 71 K HN 0.379 nan 8.250 nan 0.000 0.437 72 T N 4.752 119.387 114.554 0.135 0.000 2.853 72 T HA 0.125 4.478 4.350 0.004 0.000 0.298 72 T C -2.481 172.388 174.700 0.282 0.000 0.978 72 T CA -1.212 60.981 62.100 0.156 0.000 1.152 72 T CB 0.596 69.564 68.868 0.167 0.000 0.914 72 T HN 0.158 nan 8.240 nan 0.000 0.539 73 P HA 0.170 nan 4.420 nan 0.000 0.268 73 P C -0.724 176.783 177.300 0.346 0.000 1.204 73 P CA -0.133 63.113 63.100 0.243 0.000 0.768 73 P CB 0.534 32.294 31.700 0.101 0.000 0.842 74 H N -0.170 119.166 119.070 0.443 0.000 2.731 74 H HA 0.401 4.959 4.556 0.003 0.000 0.368 74 H C -0.321 175.082 175.328 0.126 0.000 1.168 74 H CA -0.908 55.236 56.048 0.161 0.000 1.181 74 H CB 1.478 31.229 29.762 -0.018 0.000 1.743 74 H HN 0.027 nan 8.280 nan 0.000 0.547 75 V N 3.563 123.570 119.914 0.154 0.000 2.498 75 V HA 0.246 4.368 4.120 0.004 0.000 0.279 75 V C 0.072 176.225 176.094 0.098 0.000 1.048 75 V CA -0.176 62.190 62.300 0.110 0.000 0.967 75 V CB 0.441 32.294 31.823 0.049 0.000 0.988 75 V HN 0.520 nan 8.190 nan 0.000 0.473 76 I N 4.470 125.095 120.570 0.091 0.000 2.468 76 I HA 0.348 4.520 4.170 0.004 0.000 0.284 76 I C 0.127 176.293 176.117 0.081 0.000 1.038 76 I CA -0.229 61.105 61.300 0.056 0.000 1.083 76 I CB 2.052 40.049 38.000 -0.004 0.000 1.223 76 I HN 0.667 nan 8.210 nan 0.000 0.443 77 S N 3.447 119.191 115.700 0.073 0.000 2.585 77 S HA 0.793 5.265 4.470 0.004 0.000 0.277 77 S C -0.026 174.631 174.600 0.095 0.000 1.241 77 S CA -0.543 57.711 58.200 0.090 0.000 1.041 77 S CB 1.704 64.952 63.200 0.080 0.000 0.987 77 S HN 0.683 nan 8.310 nan 0.000 0.512 78 T N -1.286 113.339 114.554 0.119 0.000 2.906 78 T HA 0.781 5.134 4.350 0.004 0.000 0.295 78 T C 0.275 175.071 174.700 0.160 0.000 1.075 78 T CA -0.676 61.504 62.100 0.133 0.000 1.005 78 T CB 1.131 70.082 68.868 0.139 0.000 1.136 78 T HN 0.927 nan 8.240 nan 0.000 0.498 79 G N -0.449 108.469 108.800 0.196 0.000 2.504 79 G HA2 0.554 4.516 3.960 0.004 0.000 0.288 79 G HA3 0.554 4.516 3.960 0.004 0.000 0.288 79 G C 0.491 175.521 174.900 0.217 0.000 1.182 79 G CA -0.505 44.728 45.100 0.222 0.000 0.894 79 G HN 1.037 nan 8.290 nan 0.000 0.521 80 G N -1.731 107.186 108.800 0.195 0.000 2.491 80 G HA2 0.507 4.469 3.960 0.004 0.000 0.242 80 G HA3 0.507 4.469 3.960 0.004 0.000 0.242 80 G C 1.171 176.174 174.900 0.172 0.000 1.266 80 G CA 0.643 45.853 45.100 0.182 0.000 0.844 80 G HN 1.971 nan 8.290 nan 0.000 0.571 81 G N 1.345 110.201 108.800 0.094 0.000 2.284 81 G HA2 -0.325 3.637 3.960 0.004 0.000 0.230 81 G HA3 -0.325 3.637 3.960 0.004 0.000 0.230 81 G C 1.477 176.388 174.900 0.019 0.000 1.021 81 G CA 0.585 45.709 45.100 0.039 0.000 0.619 81 G HN 0.964 nan 8.290 nan 0.000 0.510 82 I N 2.125 122.765 120.570 0.117 0.000 2.530 82 I HA -0.149 4.023 4.170 0.004 0.000 0.257 82 I C 2.710 178.877 176.117 0.083 0.000 1.179 82 I CA 2.129 63.544 61.300 0.192 0.000 1.440 82 I CB 0.057 38.179 38.000 0.203 0.000 1.087 82 I HN 0.484 nan 8.210 nan 0.000 0.440 83 V N -1.171 118.675 119.914 -0.113 0.000 3.141 83 V HA -0.203 3.919 4.120 0.004 0.000 0.265 83 V C 2.215 178.183 176.094 -0.209 0.000 1.126 83 V CA 1.253 63.432 62.300 -0.202 0.000 1.141 83 V CB -1.239 30.319 31.823 -0.442 0.000 0.743 83 V HN 0.618 nan 8.190 nan 0.000 0.492 84 M N -0.517 118.933 119.600 -0.249 0.000 2.446 84 M HA 0.052 4.534 4.480 0.004 0.000 0.263 84 M C 1.023 177.165 176.300 -0.263 0.000 1.066 84 M CA 1.381 56.514 55.300 -0.278 0.000 1.087 84 M CB -1.217 31.199 32.600 -0.306 0.000 1.406 84 M HN 0.314 nan 8.290 nan 0.000 0.459 85 H N 1.983 121.013 119.070 -0.065 0.000 2.690 85 H HA 0.103 4.662 4.556 0.004 0.000 0.314 85 H C 0.682 175.978 175.328 -0.054 0.000 1.069 85 H CA 0.221 56.238 56.048 -0.051 0.000 1.436 85 H CB 0.921 30.658 29.762 -0.041 0.000 1.462 85 H HN 0.509 nan 8.280 nan 0.000 0.511 86 E N 3.443 123.684 120.200 0.069 0.000 2.160 86 E HA -0.210 4.142 4.350 0.004 0.000 0.195 86 E C 1.273 177.888 176.600 0.024 0.000 0.991 86 E CA 1.438 57.852 56.400 0.022 0.000 0.810 86 E CB 0.112 29.816 29.700 0.007 0.000 0.742 86 E HN 0.807 nan 8.360 nan 0.000 0.466 87 N N 0.213 118.936 118.700 0.038 0.000 2.515 87 N HA -0.108 4.634 4.740 0.004 0.000 0.185 87 N C 2.067 177.581 175.510 0.006 0.000 1.109 87 N CA -0.088 52.965 53.050 0.006 0.000 0.903 87 N CB -0.013 38.461 38.487 -0.022 0.000 0.969 87 N HN 0.148 nan 8.380 nan 0.000 0.450 88 L N 1.512 122.754 121.223 0.033 0.000 2.017 88 L HA -0.114 4.228 4.340 0.004 0.000 0.208 88 L C 1.925 178.805 176.870 0.018 0.000 1.073 88 L CA 1.839 56.698 54.840 0.031 0.000 0.745 88 L CB -0.582 41.510 42.059 0.055 0.000 0.894 88 L HN 0.231 nan 8.230 nan 0.000 0.432 89 K N -0.487 119.914 120.400 0.000 0.000 2.103 89 K HA -0.136 4.187 4.320 0.004 0.000 0.207 89 K C 1.759 178.358 176.600 -0.002 0.000 1.048 89 K CA 1.237 57.517 56.287 -0.013 0.000 0.930 89 K CB -0.424 32.054 32.500 -0.036 0.000 0.716 89 K HN 0.506 nan 8.250 nan 0.000 0.444 90 G N 1.112 109.914 108.800 0.002 0.000 2.776 90 G HA2 -0.138 3.824 3.960 0.004 0.000 0.209 90 G HA3 -0.138 3.824 3.960 0.004 0.000 0.209 90 G C 1.261 176.181 174.900 0.034 0.000 1.145 90 G CA -0.023 45.083 45.100 0.009 0.000 0.791 90 G HN 0.138 nan 8.290 nan 0.000 0.530 91 L N 0.098 121.353 121.223 0.053 0.000 2.240 91 L HA 0.438 4.780 4.340 0.004 0.000 0.211 91 L C 1.127 178.095 176.870 0.164 0.000 1.106 91 L CA 1.578 56.479 54.840 0.102 0.000 0.793 91 L CB -0.164 41.945 42.059 0.085 0.000 0.927 91 L HN 0.268 nan 8.230 nan 0.000 0.446 92 G N -2.353 106.518 108.800 0.119 0.000 2.399 92 G HA2 0.136 4.098 3.960 0.004 0.000 0.256 92 G HA3 0.136 4.098 3.960 0.004 0.000 0.256 92 G C -1.169 173.792 174.900 0.100 0.000 1.236 92 G CA -0.158 45.018 45.100 0.126 0.000 0.914 92 G HN -0.101 nan 8.290 nan 0.000 0.482 93 T N 1.735 116.375 114.554 0.143 0.000 2.761 93 T HA 0.533 4.885 4.350 0.004 0.000 0.296 93 T C 0.512 175.238 174.700 0.043 0.000 0.934 93 T CA 0.556 62.700 62.100 0.074 0.000 1.091 93 T CB 0.688 69.666 68.868 0.184 0.000 0.896 93 T HN 0.932 nan 8.240 nan 0.000 0.515 94 T N 0.936 115.411 114.554 -0.132 0.000 2.837 94 T HA 0.686 5.038 4.350 0.004 0.000 0.285 94 T C -0.649 173.892 174.700 -0.266 0.000 0.984 94 T CA -0.780 61.295 62.100 -0.041 0.000 1.049 94 T CB 0.395 69.267 68.868 0.008 0.000 0.947 94 T HN 0.343 nan 8.240 nan 0.000 0.472 95 F N 2.368 122.442 119.950 0.208 0.000 2.460 95 F HA 0.358 4.887 4.527 0.003 0.000 0.341 95 F C -0.499 175.461 175.800 0.265 0.000 1.130 95 F CA -1.340 56.803 58.000 0.238 0.000 0.962 95 F CB 1.370 40.492 39.000 0.203 0.000 1.171 95 F HN 0.652 nan 8.300 nan 0.000 0.436 96 Y N 5.025 125.462 120.300 0.229 0.000 2.404 96 Y HA 0.437 4.989 4.550 0.002 0.000 0.344 96 Y C -0.852 175.154 175.900 0.177 0.000 0.995 96 Y CA -1.585 56.617 58.100 0.170 0.000 1.201 96 Y CB 0.784 39.325 38.460 0.136 0.000 1.151 96 Y HN 0.479 nan 8.280 nan 0.000 0.517 97 L N 7.922 129.212 121.223 0.112 0.000 2.356 97 L HA 0.273 4.615 4.340 0.004 0.000 0.282 97 L C -0.065 176.617 176.870 -0.312 0.000 1.132 97 L CA -0.096 54.720 54.840 -0.040 0.000 0.923 97 L CB -0.499 41.605 42.059 0.075 0.000 1.278 97 L HN 0.625 nan 8.230 nan 0.000 0.436 98 K N 4.756 124.816 120.400 -0.567 0.000 2.322 98 K HA 0.411 4.733 4.320 0.004 0.000 0.283 98 K C -0.657 175.846 176.600 -0.163 0.000 1.042 98 K CA -0.116 55.776 56.287 -0.658 0.000 0.958 98 K CB 0.543 32.696 32.500 -0.579 0.000 0.984 98 K HN 0.570 nan 8.250 nan 0.000 0.473 99 M N 3.094 122.698 119.600 0.007 0.000 2.572 99 M HA 0.185 4.667 4.480 0.004 0.000 0.299 99 M C -1.025 175.378 176.300 0.173 0.000 1.205 99 M CA -1.014 54.332 55.300 0.077 0.000 0.876 99 M CB 2.054 34.709 32.600 0.091 0.000 1.728 99 M HN 0.765 nan 8.290 nan 0.000 0.458 100 D N -0.077 120.390 120.400 0.111 0.000 2.388 100 D HA 0.168 4.810 4.640 0.004 0.000 0.254 100 D C 0.557 176.841 176.300 -0.026 0.000 1.111 100 D CA -0.488 53.611 54.000 0.165 0.000 0.993 100 D CB 0.634 41.506 40.800 0.120 0.000 1.118 100 D HN 0.497 nan 8.370 nan 0.000 0.502 101 F N 0.390 120.171 119.950 -0.282 0.000 2.095 101 F HA -0.138 4.384 4.527 -0.008 0.000 0.298 101 F C 1.909 177.448 175.800 -0.435 0.000 1.104 101 F CA 1.739 59.274 58.000 -0.775 0.000 1.232 101 F CB -0.120 38.517 39.000 -0.604 0.000 0.987 101 F HN 0.320 nan 8.300 nan 0.000 0.475 102 E N -0.322 119.748 120.200 -0.216 0.000 2.077 102 E HA -0.156 4.196 4.350 0.004 0.000 0.193 102 E C 2.225 178.668 176.600 -0.262 0.000 0.989 102 E CA 2.034 58.295 56.400 -0.232 0.000 0.800 102 E CB -0.888 28.772 29.700 -0.067 0.000 0.746 102 E HN 0.372 nan 8.360 nan 0.000 0.452 103 T N 1.327 115.762 114.554 -0.198 0.000 2.708 103 T HA -0.123 4.230 4.350 0.004 0.000 0.266 103 T C 1.914 176.484 174.700 -0.215 0.000 1.037 103 T CA 1.073 63.078 62.100 -0.158 0.000 1.146 103 T CB -0.407 68.408 68.868 -0.089 0.000 0.865 103 T HN 0.144 nan 8.240 nan 0.000 0.435 104 L N 0.829 121.866 121.223 -0.311 0.000 1.990 104 L HA -0.142 4.200 4.340 0.004 0.000 0.213 104 L C 2.261 178.910 176.870 -0.368 0.000 1.072 104 L CA 1.627 56.264 54.840 -0.337 0.000 0.755 104 L CB -0.440 41.306 42.059 -0.522 0.000 0.889 104 L HN 0.146 nan 8.230 nan 0.000 0.432 105 I N 0.263 120.498 120.570 -0.558 0.000 2.163 105 I HA -0.327 3.845 4.170 0.004 0.000 0.243 105 I C 2.575 178.531 176.117 -0.269 0.000 1.085 105 I CA 1.638 62.655 61.300 -0.471 0.000 1.347 105 I CB -1.279 36.351 38.000 -0.617 0.000 1.044 105 I HN 0.434 nan 8.210 nan 0.000 0.408 106 K N 1.005 121.267 120.400 -0.231 0.000 2.044 106 K HA -0.198 4.124 4.320 0.004 0.000 0.210 106 K C 2.286 178.818 176.600 -0.114 0.000 1.049 106 K CA 1.626 57.826 56.287 -0.145 0.000 0.927 106 K CB -0.042 32.387 32.500 -0.119 0.000 0.713 106 K HN 0.171 nan 8.250 nan 0.000 0.443 107 R N 0.256 120.686 120.500 -0.116 0.000 2.148 107 R HA -0.032 4.310 4.340 0.004 0.000 0.227 107 R C 2.283 178.540 176.300 -0.071 0.000 1.103 107 R CA 0.983 57.036 56.100 -0.078 0.000 0.983 107 R CB -0.111 30.151 30.300 -0.064 0.000 0.874 107 R HN 0.251 nan 8.270 nan 0.000 0.451 108 L N 0.510 121.674 121.223 -0.098 0.000 2.109 108 L HA -0.116 4.226 4.340 0.004 0.000 0.207 108 L C 0.687 177.518 176.870 -0.065 0.000 1.086 108 L CA 1.208 56.001 54.840 -0.078 0.000 0.760 108 L CB -0.441 41.557 42.059 -0.101 0.000 0.910 108 L HN 0.267 nan 8.230 nan 0.000 0.437 109 N N -0.220 118.435 118.700 -0.076 0.000 2.485 109 N HA -0.013 4.729 4.740 0.004 0.000 0.199 109 N C 0.016 175.501 175.510 -0.042 0.000 1.236 109 N CA 0.161 53.177 53.050 -0.057 0.000 0.852 109 N CB -0.026 38.424 38.487 -0.062 0.000 1.018 109 N HN 0.471 nan 8.380 nan 0.000 0.457 119 L N 0.267 121.488 121.223 -0.002 0.000 2.509 119 L HA 0.138 4.481 4.340 0.004 0.000 0.222 119 L C 0.527 177.399 176.870 0.004 0.000 1.123 119 L CA 0.166 55.006 54.840 0.000 0.000 0.856 119 L CB -0.238 41.821 42.059 -0.001 0.000 0.985 119 L HN 0.241 nan 8.230 nan 0.000 0.456 120 N N 1.581 120.284 118.700 0.005 0.000 2.518 120 N HA -0.003 4.739 4.740 0.004 0.000 0.266 120 N C -0.166 175.355 175.510 0.019 0.000 1.196 120 N CA 0.154 53.211 53.050 0.012 0.000 0.947 120 N CB 0.595 39.090 38.487 0.013 0.000 1.098 120 N HN -0.023 nan 8.380 nan 0.000 0.450 121 N N 2.602 121.314 118.700 0.020 0.000 2.469 121 N HA 0.136 4.878 4.740 0.004 0.000 0.239 121 N C 0.380 175.909 175.510 0.032 0.000 1.053 121 N CA -0.152 52.910 53.050 0.020 0.000 0.937 121 N CB 0.216 38.709 38.487 0.010 0.000 1.163 121 N HN 0.458 nan 8.380 nan 0.000 0.509 122 L N 2.158 123.413 121.223 0.054 0.000 2.611 122 L HA 0.056 4.398 4.340 0.004 0.000 0.229 122 L C 1.674 178.537 176.870 -0.010 0.000 1.137 122 L CA 0.098 54.995 54.840 0.096 0.000 0.901 122 L CB -0.151 42.060 42.059 0.253 0.000 1.098 122 L HN 0.424 nan 8.230 nan 0.000 0.456 123 T N -0.344 114.191 114.554 -0.032 0.000 2.665 123 T HA -0.311 4.041 4.350 0.004 0.000 0.268 123 T C 1.830 176.467 174.700 -0.104 0.000 1.035 123 T CA 1.751 63.804 62.100 -0.078 0.000 1.151 123 T CB -0.056 68.787 68.868 -0.042 0.000 0.862 123 T HN 0.393 nan 8.240 nan 0.000 0.438 124 Q N 0.308 120.074 119.800 -0.057 0.000 2.050 124 Q HA -0.096 4.246 4.340 0.004 0.000 0.202 124 Q C 2.554 178.518 176.000 -0.060 0.000 0.980 124 Q CA 1.484 57.260 55.803 -0.046 0.000 0.840 124 Q CB -0.302 28.427 28.738 -0.015 0.000 0.898 124 Q HN 0.547 nan 8.270 nan 0.000 0.424 125 A N 1.128 123.922 122.820 -0.044 0.000 1.933 125 A HA -0.236 4.087 4.320 0.004 0.000 0.218 125 A C 2.009 179.452 177.584 -0.234 0.000 1.175 125 A CA 1.767 53.801 52.037 -0.005 0.000 0.628 125 A CB -0.549 18.547 19.000 0.159 0.000 0.814 125 A HN 0.388 nan 8.150 nan 0.000 0.444 126 K N -0.274 119.728 120.400 -0.662 0.000 2.026 126 K HA -0.214 4.108 4.320 0.004 0.000 0.208 126 K C 2.097 178.468 176.600 -0.382 0.000 1.048 126 K CA 1.710 57.315 56.287 -1.137 0.000 0.929 126 K CB -0.213 31.613 32.500 -1.124 0.000 0.713 126 K HN 0.613 nan 8.250 nan 0.000 0.439 127 E N 0.508 120.577 120.200 -0.218 0.000 2.058 127 E HA -0.217 4.135 4.350 0.004 0.000 0.194 127 E C 2.040 178.626 176.600 -0.024 0.000 0.997 127 E CA 1.443 57.789 56.400 -0.090 0.000 0.801 127 E CB -0.064 29.597 29.700 -0.065 0.000 0.746 127 E HN 0.332 nan 8.360 nan 0.000 0.450 128 L N -0.038 121.183 121.223 -0.002 0.000 2.093 128 L HA -0.112 4.230 4.340 0.004 0.000 0.208 128 L C 2.444 179.392 176.870 0.130 0.000 1.085 128 L CA 0.909 55.782 54.840 0.056 0.000 0.755 128 L CB -0.466 41.633 42.059 0.067 0.000 0.904 128 L HN 0.234 nan 8.230 nan 0.000 0.435 129 F N 1.251 121.198 119.950 -0.005 0.000 2.095 129 F HA -0.224 4.307 4.527 0.007 0.000 0.298 129 F C 2.556 178.411 175.800 0.092 0.000 1.104 129 F CA 1.619 59.657 58.000 0.064 0.000 1.232 129 F CB -0.094 38.913 39.000 0.012 0.000 0.987 129 F HN 0.033 nan 8.300 nan 0.000 0.475 130 E N 0.890 121.143 120.200 0.088 0.000 2.077 130 E HA -0.223 4.129 4.350 0.004 0.000 0.193 130 E C 2.116 178.703 176.600 -0.022 0.000 0.989 130 E CA 1.499 57.904 56.400 0.008 0.000 0.800 130 E CB -0.459 29.281 29.700 0.066 0.000 0.746 130 E HN 0.555 nan 8.360 nan 0.000 0.452 131 K N 0.561 120.963 120.400 0.003 0.000 2.057 131 K HA -0.058 4.264 4.320 0.004 0.000 0.207 131 K C 2.299 178.899 176.600 0.001 0.000 1.049 131 K CA 0.660 56.948 56.287 0.002 0.000 0.931 131 K CB -0.101 32.401 32.500 0.004 0.000 0.714 131 K HN -0.017 nan 8.250 nan 0.000 0.440 132 R N 1.204 121.727 120.500 0.038 0.000 2.120 132 R HA -0.139 4.203 4.340 0.004 0.000 0.234 132 R C 2.267 178.637 176.300 0.117 0.000 1.123 132 R CA 1.315 57.464 56.100 0.081 0.000 0.975 132 R CB -0.147 30.312 30.300 0.265 0.000 0.866 132 R HN 0.387 nan 8.270 nan 0.000 0.446 133 Q N -0.357 119.519 119.800 0.127 0.000 2.135 133 Q HA -0.155 4.187 4.340 0.004 0.000 0.204 133 Q C 2.079 178.122 176.000 0.073 0.000 0.981 133 Q CA 1.671 57.583 55.803 0.181 0.000 0.856 133 Q CB -0.146 28.635 28.738 0.073 0.000 0.902 133 Q HN 0.344 nan 8.270 nan 0.000 0.425 134 A N 0.710 123.540 122.820 0.017 0.000 1.972 134 A HA -0.165 4.157 4.320 0.004 0.000 0.219 134 A C 2.000 179.529 177.584 -0.091 0.000 1.169 134 A CA 0.940 52.967 52.037 -0.016 0.000 0.635 134 A CB -0.457 18.534 19.000 -0.015 0.000 0.810 134 A HN 0.316 nan 8.150 nan 0.000 0.446 135 L N -1.353 119.773 121.223 -0.162 0.000 2.046 135 L HA -0.116 4.226 4.340 0.004 0.000 0.208 135 L C 2.240 178.877 176.870 -0.389 0.000 1.077 135 L CA 1.842 56.511 54.840 -0.284 0.000 0.747 135 L CB -0.937 40.890 42.059 -0.388 0.000 0.896 135 L HN 0.509 nan 8.230 nan 0.000 0.432 136 Y N -0.065 119.987 120.300 -0.413 0.000 2.200 136 Y HA -0.181 4.370 4.550 0.002 0.000 0.290 136 Y C 2.549 178.163 175.900 -0.477 0.000 1.137 136 Y CA 1.587 59.304 58.100 -0.638 0.000 1.163 136 Y CB -0.258 37.376 38.460 -1.377 0.000 0.988 136 Y HN 0.280 nan 8.280 nan 0.000 0.518 137 E N 0.273 120.372 120.200 -0.168 0.000 2.077 137 E HA -0.242 4.111 4.350 0.004 0.000 0.193 137 E C 2.046 178.630 176.600 -0.027 0.000 0.989 137 E CA 1.214 57.633 56.400 0.030 0.000 0.800 137 E CB -0.124 29.647 29.700 0.119 0.000 0.746 137 E HN 0.284 nan 8.360 nan 0.000 0.452 138 K N 0.747 121.103 120.400 -0.073 0.000 2.160 138 K HA -0.152 4.170 4.320 0.004 0.000 0.206 138 K C 0.946 177.487 176.600 -0.098 0.000 1.047 138 K CA 1.447 57.682 56.287 -0.085 0.000 0.930 138 K CB 0.046 32.485 32.500 -0.101 0.000 0.720 138 K HN -0.001 nan 8.250 nan 0.000 0.450 139 N N -0.774 117.858 118.700 -0.113 0.000 2.235 139 N HA 0.145 4.888 4.740 0.004 0.000 0.209 139 N C -1.268 174.197 175.510 -0.075 0.000 1.122 139 N CA -0.130 52.859 53.050 -0.101 0.000 0.845 139 N CB 1.259 39.671 38.487 -0.125 0.000 1.004 139 N HN 0.100 nan 8.380 nan 0.000 0.499 140 A N -0.361 122.416 122.820 -0.070 0.000 2.271 140 A HA 0.452 4.774 4.320 0.004 0.000 0.317 140 A C 0.948 178.399 177.584 -0.221 0.000 1.245 140 A CA -0.589 51.408 52.037 -0.067 0.000 0.857 140 A CB 0.755 19.803 19.000 0.080 0.000 1.175 140 A HN 0.149 nan 8.150 nan 0.000 0.512 141 S N 1.438 116.928 115.700 -0.350 0.000 2.359 141 S HA 0.012 4.484 4.470 0.004 0.000 0.224 141 S C -0.022 173.900 174.600 -1.131 0.000 1.035 141 S CA 1.444 59.224 58.200 -0.700 0.000 1.018 141 S CB -0.334 62.467 63.200 -0.666 0.000 0.876 141 S HN 0.641 nan 8.310 nan 0.000 0.448 142 F N -0.441 119.211 119.950 -0.495 0.000 2.578 142 F HA 0.558 5.087 4.527 0.003 0.000 0.311 142 F C -0.617 175.111 175.800 -0.119 0.000 1.094 142 F CA -1.088 56.627 58.000 -0.476 0.000 0.923 142 F CB 1.225 39.740 39.000 -0.808 0.000 1.230 142 F HN -0.163 nan 8.300 nan 0.000 0.450 143 I N 3.871 124.541 120.570 0.167 0.000 2.321 143 I HA 0.374 4.546 4.170 0.004 0.000 0.291 143 I C -0.575 175.701 176.117 0.265 0.000 0.998 143 I CA -0.267 61.157 61.300 0.206 0.000 1.227 143 I CB 0.973 39.065 38.000 0.153 0.000 1.368 143 I HN 0.376 nan 8.210 nan 0.000 0.466 144 I N 5.026 125.725 120.570 0.215 0.000 2.331 144 I HA 0.164 4.336 4.170 0.004 0.000 0.292 144 I C 0.184 176.335 176.117 0.057 0.000 0.998 144 I CA -0.531 60.891 61.300 0.204 0.000 1.267 144 I CB 0.976 39.098 38.000 0.204 0.000 1.386 144 I HN 0.489 nan 8.210 nan 0.000 0.476 145 D N 6.060 126.500 120.400 0.067 0.000 2.367 145 D HA 0.146 4.788 4.640 0.004 0.000 0.255 145 D C 0.652 176.955 176.300 0.006 0.000 1.300 145 D CA 0.111 54.123 54.000 0.020 0.000 0.959 145 D CB 1.119 41.939 40.800 0.034 0.000 1.064 145 D HN 0.672 nan 8.370 nan 0.000 0.509 146 A N 4.471 127.279 122.820 -0.020 0.000 2.337 146 A HA 0.074 4.396 4.320 0.004 0.000 0.227 146 A C 1.856 179.437 177.584 -0.006 0.000 1.259 146 A CA -0.103 51.928 52.037 -0.010 0.000 0.870 146 A CB 0.045 19.034 19.000 -0.018 0.000 0.927 146 A HN 0.501 nan 8.150 nan 0.000 0.497 147 R N -0.678 119.820 120.500 -0.005 0.000 2.161 147 R HA 0.021 4.363 4.340 0.004 0.000 0.213 147 R C 1.382 177.680 176.300 -0.004 0.000 1.055 147 R CA 0.907 57.006 56.100 -0.003 0.000 0.996 147 R CB 0.120 30.421 30.300 0.002 0.000 0.901 147 R HN 0.395 nan 8.270 nan 0.000 0.456 148 G N 0.390 109.188 108.800 -0.003 0.000 4.098 148 G HA2 0.462 4.425 3.960 0.004 0.000 0.300 148 G HA3 0.462 4.425 3.960 0.004 0.000 0.300 148 G C -0.295 174.600 174.900 -0.008 0.000 1.187 148 G CA 0.149 45.246 45.100 -0.005 0.000 0.964 148 G HN 0.414 nan 8.290 nan 0.000 0.559 149 G N -0.344 108.452 108.800 -0.008 0.000 2.784 149 G HA2 0.042 4.004 3.960 0.004 0.000 0.686 149 G HA3 0.042 4.004 3.960 0.004 0.000 0.686 149 G C 0.333 175.226 174.900 -0.011 0.000 1.156 149 G CA -0.184 44.911 45.100 -0.010 0.000 0.757 149 G HN 0.907 nan 8.290 nan 0.000 0.642 150 L N 2.116 123.333 121.223 -0.011 0.000 1.990 150 L HA -0.071 4.271 4.340 0.004 0.000 0.213 150 L C 2.365 179.223 176.870 -0.020 0.000 1.072 150 L CA 3.248 58.081 54.840 -0.012 0.000 0.755 150 L CB -0.840 41.213 42.059 -0.011 0.000 0.889 150 L HN 0.838 nan 8.230 nan 0.000 0.432 151 N N -0.406 118.281 118.700 -0.021 0.000 2.149 151 N HA -0.259 4.483 4.740 0.004 0.000 0.188 151 N C 1.785 177.275 175.510 -0.033 0.000 1.019 151 N CA 1.665 54.699 53.050 -0.027 0.000 0.857 151 N CB -0.321 38.151 38.487 -0.025 0.000 0.997 151 N HN 0.554 nan 8.380 nan 0.000 0.426 152 N N -0.781 117.902 118.700 -0.028 0.000 2.142 152 N HA -0.014 4.728 4.740 0.004 0.000 0.186 152 N C 1.481 176.972 175.510 -0.033 0.000 1.023 152 N CA 1.259 54.291 53.050 -0.031 0.000 0.852 152 N CB -0.127 38.347 38.487 -0.022 0.000 0.998 152 N HN 0.094 nan 8.380 nan 0.000 0.424 153 S N 0.416 116.102 115.700 -0.022 0.000 2.356 153 S HA -0.070 4.402 4.470 0.004 0.000 0.223 153 S C 1.776 176.353 174.600 -0.039 0.000 1.032 153 S CA 0.561 58.753 58.200 -0.014 0.000 1.005 153 S CB -0.468 62.730 63.200 -0.004 0.000 0.867 153 S HN 0.360 nan 8.310 nan 0.000 0.449 154 L N 1.824 123.016 121.223 -0.051 0.000 2.013 154 L HA -0.195 4.147 4.340 0.004 0.000 0.212 154 L C 2.361 179.179 176.870 -0.088 0.000 1.073 154 L CA 1.925 56.721 54.840 -0.074 0.000 0.753 154 L CB -0.655 41.368 42.059 -0.059 0.000 0.890 154 L HN 0.319 nan 8.230 nan 0.000 0.432 155 K N -0.378 119.976 120.400 -0.078 0.000 2.032 155 K HA -0.255 4.067 4.320 0.004 0.000 0.209 155 K C 2.070 178.588 176.600 -0.137 0.000 1.048 155 K CA 1.949 58.179 56.287 -0.094 0.000 0.927 155 K CB -0.055 32.398 32.500 -0.078 0.000 0.712 155 K HN 0.476 nan 8.250 nan 0.000 0.441 156 Q N -0.179 119.541 119.800 -0.133 0.000 2.061 156 Q HA -0.160 4.182 4.340 0.004 0.000 0.204 156 Q C 2.150 178.031 176.000 -0.198 0.000 0.984 156 Q CA 1.806 57.481 55.803 -0.212 0.000 0.846 156 Q CB -0.066 28.625 28.738 -0.080 0.000 0.902 156 Q HN 0.148 nan 8.270 nan 0.000 0.421 157 V N 1.169 121.035 119.914 -0.080 0.000 2.295 157 V HA -0.261 3.861 4.120 0.004 0.000 0.246 157 V C 2.223 178.240 176.094 -0.128 0.000 1.049 157 V CA 1.590 63.821 62.300 -0.116 0.000 1.024 157 V CB -0.553 31.045 31.823 -0.376 0.000 0.648 157 V HN 0.339 nan 8.190 nan 0.000 0.447 158 L N -0.446 120.694 121.223 -0.138 0.000 2.042 158 L HA -0.275 4.067 4.340 0.004 0.000 0.210 158 L C 2.644 179.457 176.870 -0.096 0.000 1.076 158 L CA 2.028 56.806 54.840 -0.104 0.000 0.749 158 L CB -0.623 41.382 42.059 -0.090 0.000 0.893 158 L HN 0.399 nan 8.230 nan 0.000 0.432 159 Q N -0.400 119.306 119.800 -0.157 0.000 2.084 159 Q HA -0.210 4.132 4.340 0.004 0.000 0.202 159 Q C 2.225 178.135 176.000 -0.151 0.000 0.978 159 Q CA 1.708 57.400 55.803 -0.184 0.000 0.844 159 Q CB -0.020 28.549 28.738 -0.282 0.000 0.898 159 Q HN 0.335 nan 8.270 nan 0.000 0.426 160 F N 0.564 120.414 119.950 -0.166 0.000 2.186 160 F HA -0.134 4.395 4.527 0.003 0.000 0.299 160 F C 2.110 177.771 175.800 -0.231 0.000 1.090 160 F CA 1.031 58.834 58.000 -0.327 0.000 1.307 160 F CB -0.398 38.086 39.000 -0.859 0.000 1.019 160 F HN 0.240 nan 8.300 nan 0.000 0.489 161 I N -2.370 118.237 120.570 0.061 0.000 2.761 161 I HA 0.206 4.378 4.170 0.004 0.000 0.261 161 I C 1.407 177.561 176.117 0.063 0.000 1.198 161 I CA 0.273 61.624 61.300 0.086 0.000 1.482 161 I CB -0.889 37.166 38.000 0.092 0.000 1.100 161 I HN -0.062 nan 8.210 nan 0.000 0.445 162 A N 0.000 122.839 122.820 0.031 0.000 2.254 162 A HA 0.000 4.322 4.320 0.004 0.000 0.244 162 A CA 0.000 52.050 52.037 0.021 0.000 0.836 162 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 162 A HN 0.000 nan 8.150 nan 0.000 0.486