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 2jaw_1_A DATA FIRST_RESID 34 DATA SEQUENCE RALRVLVNMD GVLADFEGGF LRKFRARFPD QPFIALEDRR GFWVSEQYGR DATA SEQUENCE LRPGLSEKAI SIWESKNFFF ELEPLPGAVE AVKEMASLQN TDVFICTSPI DATA SEQUENCE KMFKYCPYEK YAWVEKYFGP DFLEQIVLTR DKTVVSADLL IDDRPDITGA DATA SEQUENCE EPTPSWEHVL FTACHNQHLQ LQPPRRRLHS WADDWKAILD SKRPC 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 34 R HA 0.000 nan 4.340 nan 0.000 0.208 34 R C 0.000 176.327 176.300 0.045 0.000 0.893 34 R CA 0.000 56.122 56.100 0.037 0.000 0.921 34 R CB 0.000 30.319 30.300 0.031 0.000 0.687 35 A N 2.658 125.508 122.820 0.051 0.000 2.425 35 A HA 0.376 4.697 4.320 0.001 0.000 0.249 35 A C -0.176 177.453 177.584 0.074 0.000 1.084 35 A CA -0.224 51.850 52.037 0.061 0.000 0.781 35 A CB 0.311 19.348 19.000 0.061 0.000 1.019 35 A HN 0.283 nan 8.150 nan 0.000 0.490 36 L N 2.177 123.449 121.223 0.082 0.000 2.410 36 L HA 0.335 4.675 4.340 0.001 0.000 0.273 36 L C 0.727 177.667 176.870 0.116 0.000 1.152 36 L CA 0.452 55.350 54.840 0.096 0.000 0.855 36 L CB 0.398 42.519 42.059 0.103 0.000 1.129 36 L HN 0.745 nan 8.230 nan 0.000 0.463 37 R N 4.070 124.647 120.500 0.129 0.000 2.387 37 R HA 0.678 5.019 4.340 0.001 0.000 0.314 37 R C -1.786 174.613 176.300 0.165 0.000 0.958 37 R CA -0.645 55.555 56.100 0.168 0.000 0.846 37 R CB 1.255 31.655 30.300 0.167 0.000 1.147 37 R HN 0.549 nan 8.270 nan 0.000 0.447 38 V N 6.523 126.542 119.914 0.175 0.000 2.487 38 V HA 0.359 4.479 4.120 0.001 0.000 0.298 38 V C -0.210 175.967 176.094 0.138 0.000 1.028 38 V CA -0.833 61.551 62.300 0.140 0.000 0.860 38 V CB 1.740 33.640 31.823 0.129 0.000 0.991 38 V HN 0.669 nan 8.190 nan 0.000 0.427 39 L N 5.169 126.434 121.223 0.070 0.000 2.275 39 L HA 0.615 4.955 4.340 0.001 0.000 0.288 39 L C -0.546 176.310 176.870 -0.024 0.000 1.046 39 L CA -0.632 54.219 54.840 0.018 0.000 0.805 39 L CB 1.594 43.589 42.059 -0.107 0.000 1.193 39 L HN 0.354 nan 8.230 nan 0.000 0.426 40 V N 3.410 123.320 119.914 -0.007 0.000 2.409 40 V HA 0.222 4.342 4.120 0.001 0.000 0.291 40 V C 0.283 176.342 176.094 -0.059 0.000 1.020 40 V CA -0.720 61.574 62.300 -0.010 0.000 0.848 40 V CB 1.565 33.399 31.823 0.019 0.000 0.990 40 V HN 0.792 nan 8.190 nan 0.000 0.430 41 N N 3.517 122.160 118.700 -0.094 0.000 2.444 41 N HA 0.209 4.949 4.740 0.001 0.000 0.255 41 N C 0.706 176.153 175.510 -0.104 0.000 1.255 41 N CA -0.292 52.686 53.050 -0.119 0.000 0.933 41 N CB 1.264 39.665 38.487 -0.143 0.000 1.143 41 N HN 0.739 nan 8.380 nan 0.000 0.453 42 M N 1.036 120.569 119.600 -0.112 0.000 2.508 42 M HA 0.069 4.550 4.480 0.001 0.000 0.238 42 M C -0.327 175.884 176.300 -0.148 0.000 1.210 42 M CA 0.558 55.775 55.300 -0.138 0.000 1.231 42 M CB 0.014 32.521 32.600 -0.155 0.000 1.201 42 M HN 0.463 nan 8.290 nan 0.000 0.491 43 D N 0.778 121.117 120.400 -0.101 0.000 2.417 43 D HA 0.214 4.854 4.640 0.001 0.000 0.250 43 D C 0.763 177.047 176.300 -0.027 0.000 1.166 43 D CA 1.432 55.409 54.000 -0.038 0.000 0.881 43 D CB 0.782 41.561 40.800 -0.035 0.000 1.164 43 D HN 0.812 nan 8.370 nan 0.000 0.467 44 G N 1.147 109.970 108.800 0.039 0.000 2.179 44 G HA2 -0.291 3.669 3.960 0.001 0.000 0.260 44 G HA3 -0.291 3.669 3.960 0.001 0.000 0.260 44 G C 0.797 175.722 174.900 0.041 0.000 0.977 44 G CA 0.371 45.532 45.100 0.101 0.000 0.641 44 G HN 0.475 nan 8.290 nan 0.000 0.533 45 V N -0.648 119.195 119.914 -0.118 0.000 3.177 45 V HA 0.346 4.467 4.120 0.001 0.000 0.219 45 V C 2.285 178.308 176.094 -0.118 0.000 1.344 45 V CA 1.192 63.219 62.300 -0.455 0.000 1.324 45 V CB 0.013 31.556 31.823 -0.467 0.000 1.165 45 V HN 0.214 nan 8.190 nan 0.000 0.510 46 L N 0.135 121.332 121.223 -0.044 0.000 2.286 46 L HA 0.532 4.872 4.340 0.001 0.000 0.203 46 L C 1.052 177.938 176.870 0.027 0.000 1.068 46 L CA 0.890 55.758 54.840 0.047 0.000 0.811 46 L CB 0.009 42.125 42.059 0.095 0.000 0.989 46 L HN 0.290 nan 8.230 nan 0.000 0.467 47 A N -0.169 122.542 122.820 -0.183 0.000 2.330 47 A HA 0.321 4.642 4.320 0.001 0.000 0.327 47 A C -1.002 176.549 177.584 -0.056 0.000 1.155 47 A CA -0.393 51.481 52.037 -0.272 0.000 0.803 47 A CB 0.860 19.395 19.000 -0.774 0.000 1.208 47 A HN 0.074 nan 8.150 nan 0.000 0.477 48 D N 2.459 122.860 120.400 0.000 0.000 2.551 48 D HA 0.114 4.755 4.640 0.001 0.000 0.223 48 D C 0.604 176.943 176.300 0.064 0.000 1.144 48 D CA -0.299 53.740 54.000 0.065 0.000 1.025 48 D CB -0.550 40.287 40.800 0.062 0.000 1.085 48 D HN 0.415 nan 8.370 nan 0.000 0.506 49 F N 2.519 122.453 119.950 -0.027 0.000 2.102 49 F HA -0.165 4.363 4.527 0.001 0.000 0.298 49 F C 1.923 177.821 175.800 0.163 0.000 1.105 49 F CA 1.392 59.411 58.000 0.033 0.000 1.239 49 F CB 0.341 39.344 39.000 0.006 0.000 0.991 49 F HN 0.252 nan 8.300 nan 0.000 0.474 50 E N 0.139 120.576 120.200 0.395 0.000 2.051 50 E HA -0.166 4.184 4.350 0.001 0.000 0.192 50 E C 2.507 179.275 176.600 0.279 0.000 0.991 50 E CA 1.307 57.921 56.400 0.358 0.000 0.799 50 E CB -1.155 28.723 29.700 0.297 0.000 0.748 50 E HN 0.538 nan 8.360 nan 0.000 0.449 51 G N 0.713 109.621 108.800 0.180 0.000 2.408 51 G HA2 -0.178 3.782 3.960 0.001 0.000 0.217 51 G HA3 -0.178 3.782 3.960 0.001 0.000 0.217 51 G C 1.652 176.594 174.900 0.071 0.000 1.150 51 G CA 0.913 46.083 45.100 0.117 0.000 0.776 51 G HN 0.388 nan 8.290 nan 0.000 0.542 52 G N 0.442 109.258 108.800 0.027 0.000 2.394 52 G HA2 -0.116 3.844 3.960 0.001 0.000 0.215 52 G HA3 -0.116 3.844 3.960 0.001 0.000 0.215 52 G C 1.582 176.552 174.900 0.116 0.000 1.165 52 G CA 0.853 45.922 45.100 -0.052 0.000 0.784 52 G HN 0.355 nan 8.290 nan 0.000 0.535 53 F N 1.232 121.247 119.950 0.107 0.000 2.069 53 F HA -0.063 4.465 4.527 0.001 0.000 0.298 53 F C 2.249 178.127 175.800 0.130 0.000 1.113 53 F CA 1.548 59.639 58.000 0.151 0.000 1.214 53 F CB -0.454 38.525 39.000 -0.034 0.000 0.978 53 F HN 0.111 nan 8.300 nan 0.000 0.474 54 L N 1.216 122.435 121.223 -0.006 0.000 2.012 54 L HA -0.164 4.176 4.340 0.001 0.000 0.210 54 L C 2.650 179.434 176.870 -0.143 0.000 1.073 54 L CA 2.231 57.015 54.840 -0.092 0.000 0.748 54 L CB -1.078 41.061 42.059 0.134 0.000 0.891 54 L HN 0.297 nan 8.230 nan 0.000 0.431 55 R N -0.409 120.038 120.500 -0.087 0.000 2.083 55 R HA -0.199 4.141 4.340 0.001 0.000 0.237 55 R C 2.301 178.529 176.300 -0.120 0.000 1.137 55 R CA 2.005 58.047 56.100 -0.095 0.000 0.951 55 R CB -0.186 30.079 30.300 -0.059 0.000 0.851 55 R HN 0.370 nan 8.270 nan 0.000 0.434 56 K N -0.694 119.635 120.400 -0.117 0.000 2.155 56 K HA -0.110 4.211 4.320 0.001 0.000 0.203 56 K C 1.879 178.351 176.600 -0.213 0.000 1.052 56 K CA 1.141 57.352 56.287 -0.128 0.000 0.948 56 K CB -0.175 32.316 32.500 -0.015 0.000 0.728 56 K HN 0.146 nan 8.250 nan 0.000 0.448 57 F N 2.269 121.937 119.950 -0.469 0.000 2.102 57 F HA -0.180 4.347 4.527 0.001 0.000 0.298 57 F C 2.153 177.859 175.800 -0.157 0.000 1.105 57 F CA 1.453 59.216 58.000 -0.394 0.000 1.239 57 F CB 0.072 38.603 39.000 -0.781 0.000 0.991 57 F HN -0.149 nan 8.300 nan 0.000 0.474 58 R N 0.208 120.685 120.500 -0.038 0.000 2.081 58 R HA -0.142 4.198 4.340 0.001 0.000 0.235 58 R C 2.418 178.614 176.300 -0.173 0.000 1.131 58 R CA 1.255 57.294 56.100 -0.102 0.000 0.960 58 R CB -0.935 29.241 30.300 -0.206 0.000 0.856 58 R HN 0.414 nan 8.270 nan 0.000 0.436 59 A N 1.063 123.767 122.820 -0.193 0.000 1.930 59 A HA -0.161 4.159 4.320 0.001 0.000 0.217 59 A C 2.141 179.560 177.584 -0.275 0.000 1.175 59 A CA 1.264 53.186 52.037 -0.191 0.000 0.627 59 A CB -0.346 18.558 19.000 -0.160 0.000 0.815 59 A HN 0.217 nan 8.150 nan 0.000 0.443 60 R N -2.250 117.991 120.500 -0.431 0.000 2.127 60 R HA 0.057 4.398 4.340 0.001 0.000 0.217 60 R C -0.567 175.220 176.300 -0.856 0.000 1.074 60 R CA 0.689 56.368 56.100 -0.702 0.000 0.991 60 R CB 0.030 29.738 30.300 -0.987 0.000 0.895 60 R HN 0.382 nan 8.270 nan 0.000 0.450 61 F N 0.984 120.678 119.950 -0.427 0.000 2.542 61 F HA 0.382 4.909 4.527 0.001 0.000 0.323 61 F C -1.821 173.823 175.800 -0.260 0.000 1.411 61 F CA -2.648 55.100 58.000 -0.420 0.000 1.124 61 F CB 1.828 40.372 39.000 -0.760 0.000 1.331 61 F HN -0.037 nan 8.300 nan 0.000 0.560 62 P HA -0.085 nan 4.420 nan 0.000 0.234 62 P C 0.329 177.676 177.300 0.080 0.000 1.167 62 P CA 1.244 64.352 63.100 0.012 0.000 0.763 62 P CB 0.463 32.151 31.700 -0.020 0.000 0.835 63 D N -1.346 119.107 120.400 0.088 0.000 2.431 63 D HA 0.084 4.724 4.640 0.001 0.000 0.213 63 D C 0.524 176.895 176.300 0.118 0.000 1.130 63 D CA 0.156 54.213 54.000 0.094 0.000 0.834 63 D CB 0.575 41.413 40.800 0.063 0.000 0.985 63 D HN 0.180 nan 8.370 nan 0.000 0.504 64 Q N 1.405 121.301 119.800 0.161 0.000 2.214 64 Q HA 0.364 4.704 4.340 0.001 0.000 0.251 64 Q C -2.157 174.040 176.000 0.329 0.000 0.936 64 Q CA -1.700 54.228 55.803 0.209 0.000 0.894 64 Q CB 1.335 30.190 28.738 0.196 0.000 1.252 64 Q HN 0.062 nan 8.270 nan 0.000 0.448 65 P HA 0.276 nan 4.420 nan 0.000 0.274 65 P C -0.903 176.602 177.300 0.342 0.000 1.237 65 P CA -0.129 63.072 63.100 0.169 0.000 0.793 65 P CB 0.454 32.157 31.700 0.005 0.000 0.977 66 F N -0.954 119.083 119.950 0.145 0.000 2.691 66 F HA 0.742 5.270 4.527 0.001 0.000 0.334 66 F C -0.870 174.853 175.800 -0.129 0.000 1.107 66 F CA -1.575 56.482 58.000 0.095 0.000 0.991 66 F CB 0.877 40.068 39.000 0.319 0.000 1.400 66 F HN -0.007 nan 8.300 nan 0.000 0.503 67 I N 2.055 122.686 120.570 0.101 0.000 2.382 67 I HA 0.541 4.711 4.170 0.001 0.000 0.285 67 I C 0.042 176.370 176.117 0.352 0.000 1.007 67 I CA -0.939 60.373 61.300 0.019 0.000 1.142 67 I CB 1.399 39.296 38.000 -0.171 0.000 1.289 67 I HN 0.937 nan 8.210 nan 0.000 0.453 68 A N 6.378 129.371 122.820 0.288 0.000 2.520 68 A HA 0.225 4.545 4.320 0.001 0.000 0.235 68 A C 1.274 179.000 177.584 0.236 0.000 1.065 68 A CA -0.007 52.230 52.037 0.333 0.000 0.764 68 A CB 0.298 19.439 19.000 0.236 0.000 1.002 68 A HN 0.886 nan 8.150 nan 0.000 0.502 69 L N 0.818 122.174 121.223 0.223 0.000 2.079 69 L HA -0.226 4.114 4.340 0.001 0.000 0.210 69 L C 2.313 179.274 176.870 0.152 0.000 1.081 69 L CA 2.081 57.035 54.840 0.190 0.000 0.752 69 L CB -0.728 41.430 42.059 0.165 0.000 0.896 69 L HN 0.897 nan 8.230 nan 0.000 0.433 70 E N 0.023 120.304 120.200 0.135 0.000 2.209 70 E HA -0.205 4.145 4.350 0.001 0.000 0.196 70 E C 1.030 177.709 176.600 0.133 0.000 0.993 70 E CA 1.201 57.676 56.400 0.125 0.000 0.819 70 E CB -0.132 29.632 29.700 0.107 0.000 0.745 70 E HN 0.505 nan 8.360 nan 0.000 0.477 71 D N 0.040 120.508 120.400 0.114 0.000 2.349 71 D HA 0.030 4.671 4.640 0.001 0.000 0.214 71 D C 0.279 176.635 176.300 0.094 0.000 1.063 71 D CA 0.061 54.110 54.000 0.081 0.000 0.847 71 D CB 0.234 41.054 40.800 0.034 0.000 0.933 71 D HN -0.052 nan 8.370 nan 0.000 0.513 72 R N 1.784 122.365 120.500 0.136 0.000 2.570 72 R HA 0.207 4.547 4.340 0.001 0.000 0.277 72 R C 0.395 176.791 176.300 0.160 0.000 1.039 72 R CA 0.294 56.488 56.100 0.156 0.000 1.065 72 R CB 0.674 31.093 30.300 0.199 0.000 0.964 72 R HN -0.035 nan 8.270 nan 0.000 0.428 73 R N 0.625 121.213 120.500 0.146 0.000 2.584 73 R HA 0.433 4.774 4.340 0.001 0.000 0.276 73 R C -0.348 176.038 176.300 0.143 0.000 1.046 73 R CA -0.464 55.726 56.100 0.151 0.000 0.906 73 R CB 2.198 32.563 30.300 0.109 0.000 1.215 73 R HN 0.873 nan 8.270 nan 0.000 0.449 74 G N 1.607 110.507 108.800 0.167 0.000 2.721 74 G HA2 -0.286 3.674 3.960 0.001 0.000 0.686 74 G HA3 -0.286 3.674 3.960 0.001 0.000 0.686 74 G C 0.104 175.016 174.900 0.021 0.000 1.236 74 G CA -0.165 45.017 45.100 0.136 0.000 0.786 74 G HN 0.539 nan 8.290 nan 0.000 0.616 75 F N 1.089 120.864 119.950 -0.291 0.000 2.095 75 F HA 0.111 4.638 4.527 0.000 0.000 0.298 75 F C 1.687 177.080 175.800 -0.678 0.000 1.104 75 F CA 1.702 59.235 58.000 -0.779 0.000 1.232 75 F CB -0.112 38.333 39.000 -0.925 0.000 0.987 75 F HN 0.507 nan 8.300 nan 0.000 0.475 76 W N 0.789 121.967 121.300 -0.204 0.000 2.546 76 W HA 0.340 5.000 4.660 0.000 0.000 0.323 76 W C 1.043 177.451 176.519 -0.185 0.000 1.272 76 W CA -0.706 56.485 57.345 -0.256 0.000 1.404 76 W CB 0.278 29.717 29.460 -0.034 0.000 1.411 76 W HN -0.277 nan 8.180 nan 0.000 0.480 77 V N 2.485 122.347 119.914 -0.086 0.000 2.287 77 V HA -0.374 3.747 4.120 0.001 0.000 0.248 77 V C 2.301 178.508 176.094 0.190 0.000 1.053 77 V CA 2.660 64.958 62.300 -0.002 0.000 1.027 77 V CB -0.890 30.780 31.823 -0.255 0.000 0.646 77 V HN 0.779 nan 8.190 nan 0.000 0.447 78 S N -0.118 115.749 115.700 0.278 0.000 2.370 78 S HA -0.268 4.203 4.470 0.001 0.000 0.226 78 S C 1.798 176.520 174.600 0.203 0.000 1.033 78 S CA 1.744 60.102 58.200 0.263 0.000 1.011 78 S CB -0.534 62.854 63.200 0.313 0.000 0.852 78 S HN 0.731 nan 8.310 nan 0.000 0.457 79 E N 1.069 121.388 120.200 0.198 0.000 2.077 79 E HA -0.188 4.163 4.350 0.001 0.000 0.193 79 E C 2.405 179.092 176.600 0.146 0.000 0.989 79 E CA 1.228 57.716 56.400 0.148 0.000 0.800 79 E CB -0.230 29.569 29.700 0.165 0.000 0.746 79 E HN 0.688 nan 8.360 nan 0.000 0.452 80 Q N -0.168 119.737 119.800 0.174 0.000 2.119 80 Q HA -0.167 4.174 4.340 0.001 0.000 0.201 80 Q C 1.705 177.749 176.000 0.074 0.000 0.972 80 Q CA 1.167 57.039 55.803 0.115 0.000 0.847 80 Q CB 0.003 28.806 28.738 0.109 0.000 0.903 80 Q HN 0.368 nan 8.270 nan 0.000 0.433 81 Y N -0.764 119.552 120.300 0.026 0.000 2.242 81 Y HA -0.101 4.449 4.550 0.001 0.000 0.291 81 Y C 2.304 178.212 175.900 0.014 0.000 1.137 81 Y CA 1.109 59.212 58.100 0.005 0.000 1.181 81 Y CB -0.274 38.172 38.460 -0.023 0.000 0.989 81 Y HN 0.276 nan 8.280 nan 0.000 0.527 82 G N -0.601 108.297 108.800 0.165 0.000 2.448 82 G HA2 -0.245 3.716 3.960 0.001 0.000 0.219 82 G HA3 -0.245 3.716 3.960 0.001 0.000 0.219 82 G C 1.671 176.602 174.900 0.051 0.000 1.127 82 G CA 0.563 45.718 45.100 0.091 0.000 0.766 82 G HN 0.257 nan 8.290 nan 0.000 0.552 83 R N -0.938 119.586 120.500 0.041 0.000 2.200 83 R HA 0.224 4.565 4.340 0.001 0.000 0.208 83 R C 2.216 178.509 176.300 -0.011 0.000 1.033 83 R CA 0.194 56.303 56.100 0.015 0.000 1.000 83 R CB -0.149 30.162 30.300 0.018 0.000 0.906 83 R HN 0.364 nan 8.270 nan 0.000 0.462 84 L N 0.047 121.250 121.223 -0.032 0.000 2.162 84 L HA 0.092 4.433 4.340 0.001 0.000 0.205 84 L C 0.275 177.125 176.870 -0.034 0.000 1.086 84 L CA 1.304 56.101 54.840 -0.072 0.000 0.778 84 L CB 0.116 42.067 42.059 -0.180 0.000 0.928 84 L HN 0.048 nan 8.230 nan 0.000 0.446 85 R N -1.911 118.589 120.500 0.001 0.000 2.739 85 R HA 0.389 4.729 4.340 0.001 0.000 0.266 85 R C -2.879 173.435 176.300 0.024 0.000 1.044 85 R CA -1.216 54.892 56.100 0.013 0.000 0.885 85 R CB 0.003 30.314 30.300 0.019 0.000 1.260 85 R HN -0.306 nan 8.270 nan 0.000 0.477 86 P HA 0.097 nan 4.420 nan 0.000 0.258 86 P C 0.418 177.722 177.300 0.007 0.000 1.172 86 P CA 1.872 64.978 63.100 0.010 0.000 0.762 86 P CB 0.732 32.434 31.700 0.004 0.000 0.764 87 G N 2.506 111.309 108.800 0.006 0.000 2.148 87 G HA2 -0.301 3.659 3.960 0.001 0.000 0.254 87 G HA3 -0.301 3.659 3.960 0.001 0.000 0.254 87 G C 0.621 175.513 174.900 -0.014 0.000 0.981 87 G CA 0.004 45.098 45.100 -0.010 0.000 0.670 87 G HN 0.499 nan 8.290 nan 0.000 0.528 88 L N 0.972 122.216 121.223 0.035 0.000 2.341 88 L HA 0.297 4.638 4.340 0.001 0.000 0.214 88 L C 2.731 179.663 176.870 0.103 0.000 1.115 88 L CA 2.372 57.272 54.840 0.100 0.000 0.820 88 L CB -0.391 41.788 42.059 0.201 0.000 0.944 88 L HN 0.367 nan 8.230 nan 0.000 0.452 89 S N -0.431 115.313 115.700 0.073 0.000 2.359 89 S HA -0.224 4.246 4.470 0.001 0.000 0.224 89 S C 1.867 176.449 174.600 -0.030 0.000 1.035 89 S CA 1.744 59.972 58.200 0.046 0.000 1.018 89 S CB -0.001 63.226 63.200 0.045 0.000 0.876 89 S HN 0.499 nan 8.310 nan 0.000 0.448 90 E N 0.959 121.137 120.200 -0.037 0.000 2.107 90 E HA 0.014 4.364 4.350 0.001 0.000 0.191 90 E C 2.207 178.748 176.600 -0.099 0.000 0.982 90 E CA 0.959 57.319 56.400 -0.066 0.000 0.809 90 E CB -0.085 29.588 29.700 -0.044 0.000 0.756 90 E HN 0.508 nan 8.360 nan 0.000 0.459 91 K N 0.316 120.651 120.400 -0.108 0.000 2.057 91 K HA -0.034 4.287 4.320 0.001 0.000 0.206 91 K C 2.181 178.810 176.600 0.048 0.000 1.050 91 K CA 1.051 57.243 56.287 -0.159 0.000 0.935 91 K CB -0.182 31.949 32.500 -0.615 0.000 0.715 91 K HN 0.108 nan 8.250 nan 0.000 0.439 92 A N 1.744 124.574 122.820 0.017 0.000 1.865 92 A HA -0.192 4.128 4.320 0.001 0.000 0.217 92 A C 2.149 179.247 177.584 -0.811 0.000 1.191 92 A CA 1.497 53.456 52.037 -0.131 0.000 0.623 92 A CB -0.723 18.067 19.000 -0.350 0.000 0.826 92 A HN 0.191 nan 8.150 nan 0.000 0.444 93 I N 0.804 120.856 120.570 -0.864 0.000 2.264 93 I HA -0.284 3.886 4.170 0.001 0.000 0.248 93 I C 2.819 178.409 176.117 -0.879 0.000 1.111 93 I CA 1.667 62.257 61.300 -1.183 0.000 1.382 93 I CB -0.244 37.520 38.000 -0.394 0.000 1.060 93 I HN 0.533 nan 8.210 nan 0.000 0.418 94 S N 0.821 116.285 115.700 -0.394 0.000 2.442 94 S HA -0.114 4.356 4.470 0.001 0.000 0.236 94 S C 1.933 176.414 174.600 -0.197 0.000 1.007 94 S CA 0.652 58.743 58.200 -0.181 0.000 0.965 94 S CB -0.412 62.788 63.200 0.001 0.000 0.773 94 S HN 0.287 nan 8.310 nan 0.000 0.504 95 I N 1.445 121.844 120.570 -0.285 0.000 2.193 95 I HA -0.024 4.147 4.170 0.001 0.000 0.240 95 I C 2.538 178.366 176.117 -0.482 0.000 1.084 95 I CA 1.029 62.168 61.300 -0.267 0.000 1.365 95 I CB -1.838 36.085 38.000 -0.129 0.000 1.064 95 I HN 0.703 nan 8.210 nan 0.000 0.410 96 W N 1.670 122.617 121.300 -0.588 0.000 2.800 96 W HA 0.090 4.750 4.660 0.000 0.000 0.249 96 W C 1.666 178.151 176.519 -0.057 0.000 1.294 96 W CA 0.041 56.878 57.345 -0.847 0.000 1.402 96 W CB -1.376 27.651 29.460 -0.721 0.000 1.126 96 W HN 0.098 nan 8.180 nan 0.000 0.652 97 E N 0.907 121.156 120.200 0.083 0.000 2.427 97 E HA 0.002 4.353 4.350 0.001 0.000 0.196 97 E C 0.416 177.202 176.600 0.310 0.000 1.028 97 E CA 0.333 56.892 56.400 0.266 0.000 0.864 97 E CB 0.049 29.825 29.700 0.127 0.000 0.813 97 E HN 0.076 nan 8.360 nan 0.000 0.514 98 S N 1.339 117.130 115.700 0.151 0.000 2.580 98 S HA 0.088 4.558 4.470 0.001 0.000 0.274 98 S C 0.169 174.748 174.600 -0.036 0.000 1.329 98 S CA -0.448 57.792 58.200 0.066 0.000 1.036 98 S CB 1.268 64.468 63.200 -0.000 0.000 0.919 98 S HN 0.112 nan 8.310 nan 0.000 0.515 99 K N 1.545 121.660 120.400 -0.475 0.000 2.469 99 K HA -0.032 4.289 4.320 0.001 0.000 0.274 99 K C 0.294 176.813 176.600 -0.134 0.000 0.983 99 K CA 0.223 56.066 56.287 -0.741 0.000 0.974 99 K CB 0.072 32.061 32.500 -0.851 0.000 0.913 99 K HN 0.633 nan 8.250 nan 0.000 0.493 100 N N 1.349 120.073 118.700 0.041 0.000 2.936 100 N HA -0.272 4.468 4.740 0.001 0.000 0.236 100 N C 0.575 176.212 175.510 0.212 0.000 0.930 100 N CA 1.354 54.520 53.050 0.193 0.000 0.966 100 N CB -1.336 37.235 38.487 0.140 0.000 1.090 100 N HN 0.627 nan 8.380 nan 0.000 0.592 101 F N 0.787 120.785 119.950 0.080 0.000 2.075 101 F HA -0.042 4.485 4.527 0.001 0.000 0.297 101 F C 2.095 177.851 175.800 -0.074 0.000 1.113 101 F CA 1.735 59.708 58.000 -0.044 0.000 1.218 101 F CB -0.515 38.401 39.000 -0.141 0.000 0.984 101 F HN 0.025 nan 8.300 nan 0.000 0.472 102 F N -0.960 119.097 119.950 0.179 0.000 2.163 102 F HA -0.112 4.415 4.527 0.000 0.000 0.297 102 F C 2.254 178.085 175.800 0.053 0.000 1.094 102 F CA 1.378 59.404 58.000 0.043 0.000 1.290 102 F CB -1.183 37.955 39.000 0.231 0.000 1.017 102 F HN 0.046 nan 8.300 nan 0.000 0.483 103 F N 1.352 121.455 119.950 0.255 0.000 2.171 103 F HA -0.158 4.370 4.527 0.001 0.000 0.300 103 F C 1.947 177.934 175.800 0.312 0.000 1.090 103 F CA 1.632 59.810 58.000 0.296 0.000 1.293 103 F CB -0.437 38.679 39.000 0.193 0.000 1.013 103 F HN 0.007 nan 8.300 nan 0.000 0.486 104 E N 0.429 120.650 120.200 0.034 0.000 2.479 104 E HA 0.092 4.443 4.350 0.001 0.000 0.193 104 E C 0.300 176.840 176.600 -0.099 0.000 1.049 104 E CA -0.258 56.097 56.400 -0.074 0.000 0.870 104 E CB 0.006 29.702 29.700 -0.008 0.000 0.944 104 E HN 0.317 nan 8.360 nan 0.000 0.492 105 L N 2.383 123.530 121.223 -0.128 0.000 2.490 105 L HA 0.004 4.345 4.340 0.001 0.000 0.274 105 L C 0.854 177.829 176.870 0.175 0.000 1.201 105 L CA 0.309 55.074 54.840 -0.125 0.000 0.869 105 L CB 0.233 42.108 42.059 -0.307 0.000 1.123 105 L HN 0.018 nan 8.230 nan 0.000 0.484 106 E N 3.957 124.191 120.200 0.056 0.000 2.331 106 E HA 0.273 4.624 4.350 0.001 0.000 0.272 106 E C -2.179 174.470 176.600 0.082 0.000 1.036 106 E CA -1.852 54.579 56.400 0.052 0.000 0.864 106 E CB 0.966 30.665 29.700 -0.003 0.000 1.035 106 E HN 0.282 nan 8.360 nan 0.000 0.408 107 P HA 0.051 nan 4.420 nan 0.000 0.269 107 P C -0.100 177.202 177.300 0.003 0.000 1.215 107 P CA 0.002 63.089 63.100 -0.022 0.000 0.780 107 P CB 0.493 31.921 31.700 -0.452 0.000 0.898 108 L N 3.868 125.135 121.223 0.073 0.000 2.452 108 L HA 0.254 4.595 4.340 0.001 0.000 0.267 108 L C -1.831 175.112 176.870 0.121 0.000 1.188 108 L CA -1.800 53.121 54.840 0.134 0.000 0.821 108 L CB -0.318 41.887 42.059 0.244 0.000 1.102 108 L HN 0.257 nan 8.230 nan 0.000 0.470 109 P HA 0.030 nan 4.420 nan 0.000 0.264 109 P C 0.681 178.092 177.300 0.184 0.000 1.193 109 P CA 0.818 63.991 63.100 0.121 0.000 0.763 109 P CB 0.657 32.433 31.700 0.128 0.000 0.810 110 G N 2.663 111.519 108.800 0.093 0.000 2.212 110 G HA2 -0.378 3.582 3.960 0.001 0.000 0.266 110 G HA3 -0.378 3.582 3.960 0.001 0.000 0.266 110 G C 1.203 176.036 174.900 -0.111 0.000 0.978 110 G CA 0.597 45.755 45.100 0.097 0.000 0.632 110 G HN 0.676 nan 8.290 nan 0.000 0.537 111 A N -0.228 122.456 122.820 -0.227 0.000 1.873 111 A HA 0.301 4.621 4.320 0.001 0.000 0.215 111 A C 2.597 179.816 177.584 -0.608 0.000 1.186 111 A CA 2.634 54.215 52.037 -0.759 0.000 0.616 111 A CB -0.556 18.249 19.000 -0.324 0.000 0.823 111 A HN 1.057 nan 8.150 nan 0.000 0.442 112 V N 0.126 119.815 119.914 -0.375 0.000 2.307 112 V HA -0.255 3.866 4.120 0.001 0.000 0.245 112 V C 2.557 178.478 176.094 -0.288 0.000 1.045 112 V CA 2.251 64.312 62.300 -0.399 0.000 1.024 112 V CB -0.713 30.744 31.823 -0.610 0.000 0.651 112 V HN 0.741 nan 8.190 nan 0.000 0.449 113 E N 0.207 120.261 120.200 -0.244 0.000 2.058 113 E HA -0.258 4.093 4.350 0.001 0.000 0.194 113 E C 2.242 178.752 176.600 -0.150 0.000 0.997 113 E CA 1.572 57.886 56.400 -0.143 0.000 0.801 113 E CB -0.169 29.494 29.700 -0.061 0.000 0.746 113 E HN 0.557 nan 8.360 nan 0.000 0.450 114 A N 0.513 123.152 122.820 -0.302 0.000 1.877 114 A HA -0.127 4.193 4.320 0.001 0.000 0.216 114 A C 2.426 179.564 177.584 -0.743 0.000 1.186 114 A CA 1.456 53.195 52.037 -0.496 0.000 0.620 114 A CB -0.693 17.804 19.000 -0.839 0.000 0.822 114 A HN 0.223 nan 8.150 nan 0.000 0.443 115 V N 0.115 119.580 119.914 -0.748 0.000 2.407 115 V HA -0.263 3.858 4.120 0.001 0.000 0.248 115 V C 2.459 178.383 176.094 -0.284 0.000 1.055 115 V CA 2.332 64.296 62.300 -0.560 0.000 1.049 115 V CB -0.666 30.829 31.823 -0.545 0.000 0.662 115 V HN 0.537 nan 8.190 nan 0.000 0.455 116 K N -0.074 120.238 120.400 -0.146 0.000 2.026 116 K HA -0.258 4.062 4.320 0.001 0.000 0.208 116 K C 2.240 178.833 176.600 -0.012 0.000 1.048 116 K CA 1.973 58.224 56.287 -0.059 0.000 0.929 116 K CB -0.194 32.280 32.500 -0.043 0.000 0.713 116 K HN 0.580 nan 8.250 nan 0.000 0.439 117 E N 1.024 121.225 120.200 0.002 0.000 2.077 117 E HA -0.233 4.117 4.350 0.001 0.000 0.193 117 E C 2.093 178.798 176.600 0.176 0.000 0.989 117 E CA 1.199 57.678 56.400 0.132 0.000 0.800 117 E CB -0.033 29.837 29.700 0.284 0.000 0.746 117 E HN 0.217 nan 8.360 nan 0.000 0.452 118 M N 0.268 119.882 119.600 0.023 0.000 2.080 118 M HA -0.177 4.303 4.480 0.001 0.000 0.260 118 M C 2.254 178.600 176.300 0.077 0.000 1.068 118 M CA 1.971 57.295 55.300 0.040 0.000 1.109 118 M CB -0.160 32.235 32.600 -0.341 0.000 1.342 118 M HN 0.265 nan 8.290 nan 0.000 0.405 119 A N -0.176 122.666 122.820 0.036 0.000 1.972 119 A HA -0.153 4.168 4.320 0.001 0.000 0.219 119 A C 2.116 179.744 177.584 0.073 0.000 1.169 119 A CA 2.008 54.088 52.037 0.072 0.000 0.635 119 A CB -0.950 18.173 19.000 0.204 0.000 0.810 119 A HN 0.739 nan 8.150 nan 0.000 0.446 120 S N -0.743 115.009 115.700 0.087 0.000 2.562 120 S HA 0.235 4.705 4.470 0.001 0.000 0.221 120 S C 0.580 175.229 174.600 0.082 0.000 0.975 120 S CA -0.321 57.926 58.200 0.078 0.000 0.918 120 S CB -0.647 62.599 63.200 0.076 0.000 0.772 120 S HN 0.376 nan 8.310 nan 0.000 0.531 121 L N 2.443 123.730 121.223 0.107 0.000 2.456 121 L HA 0.187 4.527 4.340 0.001 0.000 0.272 121 L C 0.736 177.654 176.870 0.079 0.000 1.189 121 L CA -0.460 54.446 54.840 0.110 0.000 0.846 121 L CB 0.343 42.498 42.059 0.159 0.000 1.111 121 L HN 0.284 nan 8.230 nan 0.000 0.475 122 Q N 2.980 122.820 119.800 0.066 0.000 2.386 122 Q HA -0.036 4.304 4.340 0.001 0.000 0.282 122 Q C 0.245 176.279 176.000 0.057 0.000 1.050 122 Q CA 0.213 56.047 55.803 0.052 0.000 0.918 122 Q CB 0.269 29.033 28.738 0.044 0.000 1.266 122 Q HN 0.563 nan 8.270 nan 0.000 0.423 123 N N 0.497 119.226 118.700 0.048 0.000 2.721 123 N HA -0.148 4.592 4.740 0.001 0.000 0.249 123 N C -1.071 174.478 175.510 0.065 0.000 1.072 123 N CA 1.163 54.245 53.050 0.052 0.000 0.710 123 N CB -1.304 37.213 38.487 0.050 0.000 0.993 123 N HN 0.466 nan 8.380 nan 0.000 0.547 124 T N 0.387 114.980 114.554 0.064 0.000 3.031 124 T HA 0.275 4.626 4.350 0.001 0.000 0.305 124 T C -0.941 173.784 174.700 0.042 0.000 0.985 124 T CA -0.744 61.402 62.100 0.076 0.000 1.008 124 T CB 2.137 71.069 68.868 0.106 0.000 1.005 124 T HN -0.082 nan 8.240 nan 0.000 0.444 125 D N 2.267 122.695 120.400 0.046 0.000 2.308 125 D HA 0.533 5.174 4.640 0.001 0.000 0.242 125 D C -0.522 175.762 176.300 -0.026 0.000 1.059 125 D CA -0.322 53.662 54.000 -0.027 0.000 0.830 125 D CB 2.251 43.092 40.800 0.068 0.000 1.161 125 D HN 0.216 nan 8.370 nan 0.000 0.494 126 V N 2.925 122.711 119.914 -0.214 0.000 2.495 126 V HA 0.481 4.602 4.120 0.001 0.000 0.298 126 V C -0.580 175.253 176.094 -0.435 0.000 1.031 126 V CA -0.682 61.527 62.300 -0.151 0.000 0.871 126 V CB 1.028 32.811 31.823 -0.067 0.000 0.988 126 V HN 0.339 nan 8.190 nan 0.000 0.432 127 F N 3.826 123.710 119.950 -0.109 0.000 2.546 127 F HA 0.622 5.149 4.527 0.001 0.000 0.320 127 F C 0.131 175.867 175.800 -0.107 0.000 1.076 127 F CA -0.754 57.162 58.000 -0.140 0.000 0.928 127 F CB 1.812 40.749 39.000 -0.105 0.000 1.189 127 F HN 0.236 nan 8.300 nan 0.000 0.465 128 I N 2.852 123.454 120.570 0.054 0.000 2.304 128 I HA 0.223 4.393 4.170 0.001 0.000 0.291 128 I C -0.750 175.367 176.117 -0.000 0.000 1.018 128 I CA -0.352 60.949 61.300 0.003 0.000 1.260 128 I CB 0.952 38.941 38.000 -0.020 0.000 1.390 128 I HN 0.492 nan 8.210 nan 0.000 0.475 129 C N 5.972 125.251 119.300 -0.035 0.000 2.293 129 C HA 0.702 5.162 4.460 0.001 0.000 0.323 129 C C 0.136 175.071 174.990 -0.093 0.000 1.240 129 C CA 0.002 58.982 59.018 -0.062 0.000 1.497 129 C CB 0.309 27.995 27.740 -0.091 0.000 2.171 129 C HN 0.857 nan 8.230 nan 0.000 0.465 130 T N 3.776 118.282 114.554 -0.081 0.000 2.909 130 T HA 0.627 4.978 4.350 0.001 0.000 0.299 130 T C -0.733 173.925 174.700 -0.070 0.000 1.073 130 T CA -0.171 61.875 62.100 -0.089 0.000 0.999 130 T CB 1.490 70.298 68.868 -0.099 0.000 1.098 130 T HN 0.659 nan 8.240 nan 0.000 0.477 131 S N 5.095 120.753 115.700 -0.069 0.000 2.442 131 S HA 0.635 5.106 4.470 0.001 0.000 0.297 131 S C -2.366 172.208 174.600 -0.044 0.000 1.131 131 S CA -0.936 57.242 58.200 -0.037 0.000 1.092 131 S CB 1.346 64.534 63.200 -0.020 0.000 0.998 131 S HN 0.690 nan 8.310 nan 0.000 0.478 132 P HA 0.382 nan 4.420 nan 0.000 0.278 132 P C -0.106 177.217 177.300 0.039 0.000 1.258 132 P CA -0.772 62.305 63.100 -0.039 0.000 0.811 132 P CB 0.436 32.151 31.700 0.024 0.000 1.063 133 I N -1.775 118.839 120.570 0.073 0.000 3.211 133 I HA 0.219 4.389 4.170 0.001 0.000 0.297 133 I C 1.369 177.612 176.117 0.210 0.000 1.095 133 I CA -0.658 60.761 61.300 0.198 0.000 1.239 133 I CB 0.273 38.493 38.000 0.367 0.000 1.455 133 I HN 0.219 nan 8.210 nan 0.000 0.630 134 K N 0.611 121.143 120.400 0.220 0.000 2.097 134 K HA 0.066 4.387 4.320 0.001 0.000 0.205 134 K C 0.814 177.540 176.600 0.211 0.000 1.050 134 K CA 1.131 57.540 56.287 0.203 0.000 0.938 134 K CB -0.061 32.534 32.500 0.157 0.000 0.718 134 K HN 0.532 nan 8.250 nan 0.000 0.442 135 M N 1.858 121.547 119.600 0.148 0.000 2.143 135 M HA 0.062 4.542 4.480 0.001 0.000 0.348 135 M C -0.344 175.956 176.300 0.000 0.000 1.375 135 M CA -0.035 55.246 55.300 -0.032 0.000 1.124 135 M CB 0.143 32.754 32.600 0.019 0.000 1.669 135 M HN 0.081 nan 8.290 nan 0.000 0.469 136 F N 2.227 122.203 119.950 0.043 0.000 2.664 136 F HA 0.314 4.842 4.527 0.000 0.000 0.303 136 F C 1.349 177.138 175.800 -0.018 0.000 1.092 136 F CA -0.506 57.516 58.000 0.036 0.000 1.305 136 F CB -0.432 38.586 39.000 0.030 0.000 1.054 136 F HN 0.401 nan 8.300 nan 0.000 0.565 137 K N 1.134 121.364 120.400 -0.283 0.000 2.063 137 K HA -0.168 4.152 4.320 0.001 0.000 0.208 137 K C 0.942 177.384 176.600 -0.263 0.000 1.048 137 K CA 2.349 58.386 56.287 -0.417 0.000 0.928 137 K CB -0.492 31.437 32.500 -0.952 0.000 0.713 137 K HN 0.487 nan 8.250 nan 0.000 0.442 138 Y N -2.488 117.956 120.300 0.239 0.000 2.589 138 Y HA 0.156 4.707 4.550 0.001 0.000 0.271 138 Y C 2.354 178.469 175.900 0.358 0.000 1.107 138 Y CA -0.201 58.098 58.100 0.332 0.000 1.273 138 Y CB -0.948 37.721 38.460 0.349 0.000 1.266 138 Y HN 0.180 nan 8.280 nan 0.000 0.504 139 C N 2.420 121.964 119.300 0.406 0.000 2.442 139 C HA -0.064 4.396 4.460 0.001 0.000 0.279 139 C C -0.196 174.860 174.990 0.111 0.000 1.237 139 C CA 1.385 60.494 59.018 0.152 0.000 1.722 139 C CB -1.245 26.441 27.740 -0.091 0.000 2.056 139 C HN 0.290 nan 8.230 nan 0.000 0.469 140 P HA -0.161 nan 4.420 nan 0.000 0.214 140 P C 1.469 178.996 177.300 0.379 0.000 1.163 140 P CA 1.857 65.110 63.100 0.255 0.000 0.889 140 P CB -0.470 31.372 31.700 0.236 0.000 0.790 141 Y N 1.424 121.871 120.300 0.245 0.000 2.081 141 Y HA -0.254 4.296 4.550 0.001 0.000 0.280 141 Y C 2.048 178.142 175.900 0.324 0.000 1.163 141 Y CA 1.795 60.039 58.100 0.241 0.000 1.135 141 Y CB -1.071 37.499 38.460 0.183 0.000 0.970 141 Y HN 0.017 nan 8.280 nan 0.000 0.498 142 E N -0.066 120.150 120.200 0.028 0.000 2.153 142 E HA -0.188 4.162 4.350 0.001 0.000 0.194 142 E C 2.146 178.891 176.600 0.240 0.000 0.988 142 E CA 1.200 57.626 56.400 0.043 0.000 0.811 142 E CB -0.096 29.836 29.700 0.387 0.000 0.746 142 E HN 0.529 nan 8.360 nan 0.000 0.466 143 K N -0.026 120.497 120.400 0.205 0.000 2.057 143 K HA -0.143 4.177 4.320 0.001 0.000 0.206 143 K C 1.943 178.654 176.600 0.184 0.000 1.050 143 K CA 1.160 57.545 56.287 0.163 0.000 0.935 143 K CB -0.160 32.344 32.500 0.008 0.000 0.715 143 K HN 0.136 nan 8.250 nan 0.000 0.439 144 Y N 0.850 121.223 120.300 0.122 0.000 2.165 144 Y HA -0.250 4.301 4.550 0.001 0.000 0.286 144 Y C 2.462 178.451 175.900 0.148 0.000 1.155 144 Y CA 1.442 59.623 58.100 0.134 0.000 1.164 144 Y CB -0.495 38.029 38.460 0.108 0.000 0.978 144 Y HN 0.101 nan 8.280 nan 0.000 0.513 145 A N -0.966 121.968 122.820 0.191 0.000 1.902 145 A HA -0.262 4.058 4.320 0.001 0.000 0.217 145 A C 2.041 179.871 177.584 0.410 0.000 1.181 145 A CA 1.626 53.758 52.037 0.158 0.000 0.623 145 A CB -1.404 17.467 19.000 -0.214 0.000 0.818 145 A HN 0.734 nan 8.150 nan 0.000 0.443 146 W N 0.351 121.829 121.300 0.296 0.000 2.381 146 W HA -0.147 4.513 4.660 0.001 0.000 0.301 146 W C 2.050 178.703 176.519 0.224 0.000 1.205 146 W CA 2.100 59.578 57.345 0.222 0.000 1.285 146 W CB -0.117 29.459 29.460 0.192 0.000 1.133 146 W HN 0.115 nan 8.180 nan 0.000 0.521 147 V N 0.514 120.761 119.914 0.554 0.000 2.343 147 V HA -0.325 3.795 4.120 0.001 0.000 0.247 147 V C 2.209 178.482 176.094 0.299 0.000 1.051 147 V CA 2.371 64.970 62.300 0.499 0.000 1.036 147 V CB -1.001 31.046 31.823 0.374 0.000 0.654 147 V HN 0.281 nan 8.190 nan 0.000 0.451 148 E N 0.495 120.823 120.200 0.213 0.000 2.085 148 E HA -0.312 4.039 4.350 0.001 0.000 0.194 148 E C 2.317 178.900 176.600 -0.028 0.000 0.994 148 E CA 1.827 58.302 56.400 0.125 0.000 0.801 148 E CB -0.102 29.677 29.700 0.131 0.000 0.743 148 E HN 0.599 nan 8.360 nan 0.000 0.453 149 K N -0.640 119.677 120.400 -0.139 0.000 2.002 149 K HA -0.194 4.126 4.320 0.001 0.000 0.209 149 K C 1.807 177.974 176.600 -0.722 0.000 1.048 149 K CA 1.753 57.769 56.287 -0.451 0.000 0.930 149 K CB -0.174 31.932 32.500 -0.656 0.000 0.714 149 K HN 0.179 nan 8.250 nan 0.000 0.438 150 Y N -1.516 118.445 120.300 -0.564 0.000 2.503 150 Y HA 0.088 4.639 4.550 0.001 0.000 0.278 150 Y C 1.204 176.509 175.900 -0.991 0.000 1.111 150 Y CA 0.470 58.037 58.100 -0.888 0.000 1.270 150 Y CB 0.415 38.066 38.460 -1.349 0.000 1.063 150 Y HN 0.026 nan 8.280 nan 0.000 0.548 151 F N -1.131 118.695 119.950 -0.207 0.000 2.746 151 F HA 0.512 5.039 4.527 0.001 0.000 0.313 151 F C 1.168 176.895 175.800 -0.121 0.000 1.095 151 F CA 0.247 58.075 58.000 -0.287 0.000 1.224 151 F CB 0.508 39.155 39.000 -0.589 0.000 1.060 151 F HN -0.083 nan 8.300 nan 0.000 0.584 152 G N 0.889 109.732 108.800 0.072 0.000 2.699 152 G HA2 -0.142 3.819 3.960 0.001 0.000 0.686 152 G HA3 -0.142 3.819 3.960 0.001 0.000 0.686 152 G C -2.237 172.751 174.900 0.146 0.000 1.301 152 G CA -0.890 44.254 45.100 0.074 0.000 0.816 152 G HN -0.053 nan 8.290 nan 0.000 0.595 153 P HA -0.077 nan 4.420 nan 0.000 0.216 153 P C 1.258 178.636 177.300 0.130 0.000 1.154 153 P CA 1.795 64.963 63.100 0.114 0.000 0.865 153 P CB 0.071 31.816 31.700 0.076 0.000 0.789 154 D N -2.319 118.158 120.400 0.127 0.000 2.269 154 D HA -0.076 4.564 4.640 0.001 0.000 0.208 154 D C 1.453 177.816 176.300 0.105 0.000 0.963 154 D CA 0.701 54.761 54.000 0.100 0.000 0.864 154 D CB -0.696 40.155 40.800 0.086 0.000 0.936 154 D HN 0.189 nan 8.370 nan 0.000 0.505 155 F N 0.569 120.532 119.950 0.022 0.000 2.710 155 F HA 0.090 4.617 4.527 0.001 0.000 0.298 155 F C 1.888 177.676 175.800 -0.020 0.000 1.137 155 F CA 0.206 58.193 58.000 -0.022 0.000 1.444 155 F CB 0.102 39.109 39.000 0.012 0.000 1.111 155 F HN -0.114 nan 8.300 nan 0.000 0.580 156 L N -0.261 121.058 121.223 0.159 0.000 2.127 156 L HA -0.244 4.097 4.340 0.001 0.000 0.211 156 L C 1.992 178.902 176.870 0.068 0.000 1.089 156 L CA 1.419 56.345 54.840 0.144 0.000 0.757 156 L CB -0.702 41.496 42.059 0.232 0.000 0.899 156 L HN 0.134 nan 8.230 nan 0.000 0.434 157 E N -0.234 119.962 120.200 -0.007 0.000 2.331 157 E HA -0.212 4.138 4.350 0.001 0.000 0.199 157 E C 1.631 178.166 176.600 -0.108 0.000 1.008 157 E CA 0.640 57.019 56.400 -0.036 0.000 0.843 157 E CB 0.041 29.692 29.700 -0.082 0.000 0.761 157 E HN 0.481 nan 8.360 nan 0.000 0.507 158 Q N -0.303 119.323 119.800 -0.290 0.000 2.319 158 Q HA 0.178 4.518 4.340 0.001 0.000 0.202 158 Q C 0.277 176.222 176.000 -0.092 0.000 0.896 158 Q CA 0.174 55.707 55.803 -0.450 0.000 0.942 158 Q CB 0.530 28.620 28.738 -1.080 0.000 1.083 158 Q HN 0.314 nan 8.270 nan 0.000 0.510 159 I N 1.003 121.556 120.570 -0.029 0.000 2.395 159 I HA 0.153 4.323 4.170 0.001 0.000 0.289 159 I C -0.267 175.880 176.117 0.050 0.000 1.023 159 I CA -0.612 60.664 61.300 -0.041 0.000 1.350 159 I CB 1.407 39.243 38.000 -0.272 0.000 1.409 159 I HN -0.308 nan 8.210 nan 0.000 0.507 160 V N 7.761 127.697 119.914 0.037 0.000 2.376 160 V HA 0.348 4.469 4.120 0.001 0.000 0.287 160 V C -0.076 176.018 176.094 0.000 0.000 1.015 160 V CA -0.526 61.790 62.300 0.027 0.000 0.834 160 V CB 1.594 33.409 31.823 -0.013 0.000 1.001 160 V HN 0.493 nan 8.190 nan 0.000 0.428 161 L N 4.487 125.730 121.223 0.033 0.000 2.264 161 L HA 0.737 5.078 4.340 0.001 0.000 0.289 161 L C 0.078 176.961 176.870 0.022 0.000 1.044 161 L CA 0.277 55.135 54.840 0.030 0.000 0.807 161 L CB 1.704 43.822 42.059 0.097 0.000 1.192 161 L HN 0.781 nan 8.230 nan 0.000 0.425 162 T N 2.781 117.336 114.554 0.002 0.000 2.957 162 T HA 0.296 4.647 4.350 0.001 0.000 0.336 162 T C 0.418 175.119 174.700 0.001 0.000 1.462 162 T CA -0.655 61.447 62.100 0.003 0.000 1.073 162 T CB 1.332 70.198 68.868 -0.003 0.000 1.319 162 T HN 0.545 nan 8.240 nan 0.000 0.485 163 R N 1.567 122.075 120.500 0.014 0.000 2.275 163 R HA 0.162 4.503 4.340 0.001 0.000 0.199 163 R C -0.126 176.183 176.300 0.015 0.000 0.989 163 R CA 0.229 56.343 56.100 0.022 0.000 1.016 163 R CB 0.051 30.375 30.300 0.041 0.000 0.918 163 R HN 0.566 nan 8.270 nan 0.000 0.473 164 D N 0.564 120.973 120.400 0.014 0.000 2.462 164 D HA 0.161 4.801 4.640 0.001 0.000 0.245 164 D C 0.153 176.477 176.300 0.040 0.000 1.122 164 D CA -0.231 53.784 54.000 0.025 0.000 0.864 164 D CB 1.211 42.026 40.800 0.025 0.000 1.098 164 D HN -0.174 nan 8.370 nan 0.000 0.541 165 K N 0.840 121.273 120.400 0.055 0.000 2.365 165 K HA -0.019 4.301 4.320 0.001 0.000 0.197 165 K C 1.795 178.610 176.600 0.358 0.000 1.042 165 K CA 0.751 57.099 56.287 0.102 0.000 0.987 165 K CB 0.315 32.777 32.500 -0.064 0.000 0.779 165 K HN 0.447 nan 8.250 nan 0.000 0.484 166 T N -1.172 113.564 114.554 0.304 0.000 3.007 166 T HA -0.063 4.287 4.350 0.001 0.000 0.270 166 T C 1.834 176.563 174.700 0.048 0.000 1.107 166 T CA 0.955 63.177 62.100 0.203 0.000 1.118 166 T CB -0.345 68.540 68.868 0.029 0.000 0.889 166 T HN 0.086 nan 8.240 nan 0.000 0.506 167 V N -0.809 119.145 119.914 0.067 0.000 3.649 167 V HA 0.438 4.558 4.120 0.001 0.000 0.275 167 V C 0.560 176.669 176.094 0.025 0.000 1.281 167 V CA -0.655 61.653 62.300 0.012 0.000 1.143 167 V CB -0.707 31.115 31.823 -0.001 0.000 0.892 167 V HN 0.301 nan 8.190 nan 0.000 0.441 168 V N 2.696 122.671 119.914 0.102 0.000 2.407 168 V HA 0.560 4.680 4.120 0.001 0.000 0.278 168 V C 0.534 176.722 176.094 0.157 0.000 1.037 168 V CA 0.301 62.646 62.300 0.076 0.000 0.900 168 V CB 1.204 33.051 31.823 0.041 0.000 0.983 168 V HN 0.637 nan 8.190 nan 0.000 0.459 169 S N 3.612 119.336 115.700 0.040 0.000 2.541 169 S HA 0.950 5.421 4.470 0.001 0.000 0.283 169 S C -0.273 174.379 174.600 0.087 0.000 1.196 169 S CA 0.010 58.239 58.200 0.048 0.000 1.062 169 S CB 1.921 65.105 63.200 -0.027 0.000 1.009 169 S HN 1.644 nan 8.310 nan 0.000 0.502 170 A N 1.485 124.408 122.820 0.172 0.000 2.490 170 A HA 0.523 4.844 4.320 0.001 0.000 0.292 170 A C -0.292 177.415 177.584 0.205 0.000 1.047 170 A CA -0.640 51.500 52.037 0.171 0.000 0.632 170 A CB -0.056 19.052 19.000 0.181 0.000 1.323 170 A HN 0.688 nan 8.150 nan 0.000 0.448 171 D N -0.498 120.005 120.400 0.172 0.000 2.240 171 D HA 0.191 4.832 4.640 0.001 0.000 0.206 171 D C 0.042 176.465 176.300 0.205 0.000 0.963 171 D CA 1.276 55.373 54.000 0.161 0.000 0.863 171 D CB 0.355 41.229 40.800 0.123 0.000 0.973 171 D HN 0.355 nan 8.370 nan 0.000 0.501 172 L N 0.833 122.175 121.223 0.198 0.000 2.445 172 L HA 0.383 4.723 4.340 0.001 0.000 0.262 172 L C -1.425 175.482 176.870 0.062 0.000 0.974 172 L CA -0.932 54.005 54.840 0.162 0.000 0.822 172 L CB 3.075 45.212 42.059 0.131 0.000 1.339 172 L HN -0.168 nan 8.230 nan 0.000 0.409 173 L N 4.173 125.366 121.223 -0.050 0.000 2.372 173 L HA 0.597 4.937 4.340 0.001 0.000 0.274 173 L C -1.093 175.712 176.870 -0.108 0.000 0.988 173 L CA 0.041 54.695 54.840 -0.310 0.000 0.833 173 L CB 1.431 42.874 42.059 -1.026 0.000 1.236 173 L HN 0.390 nan 8.230 nan 0.000 0.410 174 I N 5.232 125.761 120.570 -0.068 0.000 2.307 174 I HA 0.451 4.621 4.170 0.001 0.000 0.289 174 I C -0.750 175.343 176.117 -0.039 0.000 1.021 174 I CA -0.141 61.160 61.300 0.001 0.000 1.224 174 I CB 1.133 39.143 38.000 0.016 0.000 1.376 174 I HN 0.565 nan 8.210 nan 0.000 0.470 175 D N 5.579 126.010 120.400 0.051 0.000 2.886 175 D HA 0.038 4.679 4.640 0.001 0.000 0.216 175 D C -0.098 176.297 176.300 0.159 0.000 1.256 175 D CA -0.333 53.659 54.000 -0.013 0.000 0.844 175 D CB 2.162 42.792 40.800 -0.282 0.000 1.669 175 D HN 0.626 nan 8.370 nan 0.000 0.513 176 D N 2.330 122.806 120.400 0.127 0.000 2.347 176 D HA -0.073 4.567 4.640 0.001 0.000 0.213 176 D C 0.630 177.073 176.300 0.238 0.000 0.985 176 D CA -0.079 54.047 54.000 0.209 0.000 0.879 176 D CB 0.402 41.368 40.800 0.277 0.000 0.919 176 D HN 0.171 nan 8.370 nan 0.000 0.526 177 R N 1.276 121.797 120.500 0.036 0.000 2.316 177 R HA 0.167 4.507 4.340 0.001 0.000 0.314 177 R C -1.805 174.450 176.300 -0.075 0.000 1.069 177 R CA -1.256 54.688 56.100 -0.261 0.000 0.959 177 R CB 1.182 30.930 30.300 -0.919 0.000 0.987 177 R HN -0.166 nan 8.270 nan 0.000 0.446 178 P HA -0.110 nan 4.420 nan 0.000 0.217 178 P C -0.724 176.609 177.300 0.054 0.000 1.151 178 P CA 1.151 64.295 63.100 0.073 0.000 0.828 178 P CB 0.160 31.887 31.700 0.046 0.000 0.788 179 D N 0.469 120.819 120.400 -0.084 0.000 2.473 179 D HA 0.164 4.805 4.640 0.001 0.000 0.226 179 D C -0.479 175.743 176.300 -0.130 0.000 1.089 179 D CA -0.293 53.671 54.000 -0.061 0.000 0.883 179 D CB 0.517 41.288 40.800 -0.048 0.000 1.029 179 D HN 0.150 nan 8.370 nan 0.000 0.517 180 I N 2.487 123.016 120.570 -0.068 0.000 2.371 180 I HA 0.197 4.367 4.170 0.001 0.000 0.282 180 I C 0.266 176.425 176.117 0.071 0.000 1.031 180 I CA -0.241 61.007 61.300 -0.087 0.000 1.180 180 I CB 1.398 39.249 38.000 -0.249 0.000 1.336 180 I HN 0.375 nan 8.210 nan 0.000 0.467 181 T N 1.547 116.121 114.554 0.034 0.000 2.864 181 T HA 0.978 5.328 4.350 0.001 0.000 0.289 181 T C -0.138 174.586 174.700 0.040 0.000 1.082 181 T CA -0.656 61.472 62.100 0.047 0.000 1.009 181 T CB 2.649 71.534 68.868 0.030 0.000 1.234 181 T HN 0.751 nan 8.240 nan 0.000 0.526 182 G N -0.703 108.113 108.800 0.026 0.000 2.360 182 G HA2 0.543 4.503 3.960 0.001 0.000 0.276 182 G HA3 0.543 4.503 3.960 0.001 0.000 0.276 182 G C 0.648 175.549 174.900 0.002 0.000 1.256 182 G CA 0.018 45.131 45.100 0.021 0.000 0.890 182 G HN 1.184 nan 8.290 nan 0.000 0.486 183 A N -0.784 122.035 122.820 -0.001 0.000 2.015 183 A HA 0.313 4.633 4.320 0.001 0.000 0.219 183 A C 1.134 178.699 177.584 -0.032 0.000 1.163 183 A CA 2.375 54.404 52.037 -0.014 0.000 0.646 183 A CB -0.276 18.718 19.000 -0.011 0.000 0.806 183 A HN 0.732 nan 8.150 nan 0.000 0.448 184 E N 0.474 120.646 120.200 -0.047 0.000 2.081 184 E HA 0.290 4.640 4.350 0.001 0.000 0.281 184 E C -1.753 174.785 176.600 -0.104 0.000 0.986 184 E CA -2.741 53.608 56.400 -0.084 0.000 0.796 184 E CB 1.078 30.706 29.700 -0.120 0.000 1.085 184 E HN 0.159 nan 8.360 nan 0.000 0.398 185 P HA -0.059 nan 4.420 nan 0.000 0.221 185 P C -0.067 177.162 177.300 -0.119 0.000 1.150 185 P CA 0.822 63.873 63.100 -0.082 0.000 0.800 185 P CB 0.178 31.843 31.700 -0.058 0.000 0.787 186 T N -3.065 111.397 114.554 -0.153 0.000 3.241 186 T HA 0.496 4.846 4.350 0.001 0.000 0.387 186 T C -2.962 171.558 174.700 -0.300 0.000 1.451 186 T CA -2.323 59.663 62.100 -0.191 0.000 1.363 186 T CB 0.613 69.403 68.868 -0.130 0.000 1.074 186 T HN -0.145 nan 8.240 nan 0.000 0.598 187 P HA 0.145 nan 4.420 nan 0.000 0.268 187 P C 1.117 177.994 177.300 -0.705 0.000 1.208 187 P CA -0.323 62.272 63.100 -0.843 0.000 0.777 187 P CB 0.720 31.337 31.700 -1.803 0.000 0.875 188 S N 0.351 115.688 115.700 -0.606 0.000 2.470 188 S HA 0.003 4.474 4.470 0.001 0.000 0.225 188 S C 0.613 175.120 174.600 -0.155 0.000 1.006 188 S CA -0.253 57.774 58.200 -0.288 0.000 0.934 188 S CB -0.603 62.507 63.200 -0.150 0.000 0.778 188 S HN 0.581 nan 8.310 nan 0.000 0.517 189 W N 1.754 123.053 121.300 -0.003 0.000 2.215 189 W HA 0.574 5.234 4.660 0.000 0.000 0.342 189 W C 0.122 176.659 176.519 0.030 0.000 1.237 189 W CA -0.960 56.394 57.345 0.014 0.000 1.283 189 W CB 0.241 29.708 29.460 0.011 0.000 1.131 189 W HN 0.118 nan 8.180 nan 0.000 0.606 190 E N 1.644 122.089 120.200 0.408 0.000 2.200 190 E HA -0.001 4.350 4.350 0.001 0.000 0.283 190 E C -0.692 176.149 176.600 0.401 0.000 1.015 190 E CA -0.438 56.163 56.400 0.335 0.000 0.819 190 E CB 0.570 30.377 29.700 0.179 0.000 1.081 190 E HN 0.508 nan 8.360 nan 0.000 0.397 191 H N 4.524 123.778 119.070 0.306 0.000 2.800 191 H HA 0.229 4.785 4.556 0.000 0.000 0.291 191 H C -1.049 174.287 175.328 0.013 0.000 1.076 191 H CA -0.767 55.322 56.048 0.070 0.000 1.452 191 H CB 0.721 30.526 29.762 0.071 0.000 1.461 191 H HN 0.198 nan 8.280 nan 0.000 0.488 192 V N 7.482 127.394 119.914 -0.003 0.000 2.370 192 V HA 0.027 4.148 4.120 0.001 0.000 0.279 192 V C 0.047 175.983 176.094 -0.263 0.000 1.029 192 V CA -0.734 61.471 62.300 -0.159 0.000 0.870 192 V CB 1.170 32.966 31.823 -0.044 0.000 0.984 192 V HN 0.582 nan 8.190 nan 0.000 0.451 193 L N 6.250 127.211 121.223 -0.437 0.000 2.369 193 L HA 0.376 4.716 4.340 0.001 0.000 0.279 193 L C -0.481 176.273 176.870 -0.193 0.000 1.108 193 L CA 0.352 54.996 54.840 -0.326 0.000 0.852 193 L CB 0.201 42.055 42.059 -0.342 0.000 1.169 193 L HN 0.548 nan 8.230 nan 0.000 0.452 194 F N 4.375 124.205 119.950 -0.201 0.000 2.438 194 F HA 0.311 4.838 4.527 0.001 0.000 0.356 194 F C 0.726 176.388 175.800 -0.229 0.000 1.099 194 F CA -0.161 57.687 58.000 -0.252 0.000 1.185 194 F CB 0.607 39.468 39.000 -0.232 0.000 1.115 194 F HN 0.551 nan 8.300 nan 0.000 0.526 195 T N 5.814 119.923 114.554 -0.742 0.000 2.916 195 T HA 0.537 4.887 4.350 0.001 0.000 0.303 195 T C -0.059 174.450 174.700 -0.318 0.000 1.025 195 T CA 0.160 61.978 62.100 -0.470 0.000 1.142 195 T CB 0.541 69.149 68.868 -0.435 0.000 0.947 195 T HN 0.763 nan 8.240 nan 0.000 0.544 196 A N 1.106 123.758 122.820 -0.280 0.000 2.566 196 A HA 0.544 4.864 4.320 0.001 0.000 0.292 196 A C 1.614 179.032 177.584 -0.276 0.000 1.112 196 A CA -0.626 51.269 52.037 -0.237 0.000 0.707 196 A CB 0.223 19.023 19.000 -0.333 0.000 1.302 196 A HN 1.065 nan 8.150 nan 0.000 0.409 197 C N -0.376 118.855 119.300 -0.116 0.000 2.391 197 C HA -0.201 4.259 4.460 0.001 0.000 0.276 197 C C 2.243 177.215 174.990 -0.030 0.000 1.217 197 C CA 2.076 61.071 59.018 -0.039 0.000 1.766 197 C CB -2.199 25.586 27.740 0.076 0.000 2.046 197 C HN 1.106 nan 8.230 nan 0.000 0.475 198 H N 2.603 121.699 119.070 0.044 0.000 2.521 198 H HA 0.044 4.600 4.556 0.000 0.000 0.286 198 H C 1.433 176.791 175.328 0.050 0.000 1.034 198 H CA 1.640 57.718 56.048 0.050 0.000 1.278 198 H CB -0.718 29.054 29.762 0.017 0.000 1.386 198 H HN 0.738 nan 8.280 nan 0.000 0.567 199 N N 0.327 118.852 118.700 -0.292 0.000 2.159 199 N HA -0.094 4.647 4.740 0.001 0.000 0.217 199 N C 1.324 176.745 175.510 -0.149 0.000 1.223 199 N CA 0.362 53.328 53.050 -0.139 0.000 0.896 199 N CB -0.241 38.142 38.487 -0.173 0.000 1.064 199 N HN 0.696 nan 8.380 nan 0.000 0.518 200 Q N -0.349 119.317 119.800 -0.224 0.000 2.291 200 Q HA -0.127 4.213 4.340 0.001 0.000 0.206 200 Q C 0.420 176.225 176.000 -0.326 0.000 0.976 200 Q CA 1.450 57.070 55.803 -0.306 0.000 0.875 200 Q CB -0.593 27.909 28.738 -0.393 0.000 0.927 200 Q HN 0.595 nan 8.270 nan 0.000 0.450 201 H N -0.299 118.756 119.070 -0.025 0.000 2.575 201 H HA 0.328 4.884 4.556 0.001 0.000 0.267 201 H C -0.113 175.211 175.328 -0.007 0.000 0.966 201 H CA -0.490 55.552 56.048 -0.010 0.000 1.165 201 H CB 0.556 30.319 29.762 0.002 0.000 1.433 201 H HN 0.083 nan 8.280 nan 0.000 0.544 202 L N 2.183 123.444 121.223 0.064 0.000 2.410 202 L HA 0.026 4.366 4.340 0.001 0.000 0.273 202 L C 0.378 177.258 176.870 0.017 0.000 1.144 202 L CA 0.108 54.973 54.840 0.042 0.000 0.863 202 L CB 0.734 42.806 42.059 0.021 0.000 1.140 202 L HN 0.323 nan 8.230 nan 0.000 0.463 203 Q N 4.325 124.139 119.800 0.024 0.000 2.314 203 Q HA 0.366 4.707 4.340 0.001 0.000 0.257 203 Q C -0.964 175.036 176.000 0.000 0.000 0.975 203 Q CA -0.506 55.303 55.803 0.011 0.000 0.933 203 Q CB 0.851 29.599 28.738 0.017 0.000 1.195 203 Q HN 0.551 nan 8.270 nan 0.000 0.426 204 L N 2.979 124.192 121.223 -0.016 0.000 2.418 204 L HA 0.221 4.561 4.340 0.001 0.000 0.265 204 L C 0.470 177.332 176.870 -0.013 0.000 1.143 204 L CA -0.886 53.939 54.840 -0.024 0.000 0.809 204 L CB 1.003 43.029 42.059 -0.054 0.000 1.124 204 L HN 0.563 nan 8.230 nan 0.000 0.456 205 Q N 2.572 122.368 119.800 -0.007 0.000 2.244 205 Q HA 0.025 4.365 4.340 0.001 0.000 0.278 205 Q C -1.538 174.458 176.000 -0.007 0.000 1.093 205 Q CA -1.253 54.549 55.803 -0.002 0.000 0.916 205 Q CB 0.886 29.627 28.738 0.005 0.000 1.159 205 Q HN 0.321 nan 8.270 nan 0.000 0.384 206 P HA -0.231 nan 4.420 nan 0.000 0.222 206 P C -1.150 176.145 177.300 -0.008 0.000 1.157 206 P CA 1.732 64.829 63.100 -0.006 0.000 0.905 206 P CB -0.683 31.015 31.700 -0.002 0.000 0.792 207 P HA -0.144 nan 4.420 nan 0.000 0.217 207 P C 0.387 177.681 177.300 -0.010 0.000 1.148 207 P CA 1.285 64.384 63.100 -0.002 0.000 0.828 207 P CB -0.243 31.460 31.700 0.005 0.000 0.783 208 R N 0.208 120.695 120.500 -0.022 0.000 2.694 208 R HA 0.365 4.705 4.340 0.001 0.000 0.268 208 R C 0.761 177.017 176.300 -0.073 0.000 1.061 208 R CA 0.024 56.093 56.100 -0.052 0.000 1.133 208 R CB 0.371 30.631 30.300 -0.068 0.000 1.020 208 R HN 0.050 nan 8.270 nan 0.000 0.475 209 R N 0.659 121.092 120.500 -0.112 0.000 2.771 209 R HA 0.404 4.744 4.340 0.001 0.000 0.274 209 R C -1.019 175.160 176.300 -0.201 0.000 0.987 209 R CA -0.707 55.325 56.100 -0.114 0.000 0.908 209 R CB 1.563 31.821 30.300 -0.070 0.000 1.213 209 R HN 0.513 nan 8.270 nan 0.000 0.468 210 R N 2.011 122.353 120.500 -0.263 0.000 2.711 210 R HA 0.449 4.789 4.340 0.001 0.000 0.284 210 R C -1.285 174.730 176.300 -0.475 0.000 0.968 210 R CA -1.096 54.733 56.100 -0.452 0.000 0.924 210 R CB 1.621 31.473 30.300 -0.746 0.000 1.162 210 R HN 0.323 nan 8.270 nan 0.000 0.465 211 L N 2.354 123.309 121.223 -0.446 0.000 2.280 211 L HA 0.302 4.642 4.340 0.001 0.000 0.287 211 L C 0.183 176.648 176.870 -0.675 0.000 1.023 211 L CA 0.040 54.638 54.840 -0.403 0.000 0.819 211 L CB 0.923 42.842 42.059 -0.233 0.000 1.212 211 L HN 0.649 nan 8.230 nan 0.000 0.420 212 H N 1.537 120.370 119.070 -0.395 0.000 2.502 212 H HA 0.258 4.814 4.556 0.001 0.000 0.283 212 H C 0.400 175.368 175.328 -0.601 0.000 1.015 212 H CA 0.769 56.557 56.048 -0.434 0.000 1.298 212 H CB 0.241 29.856 29.762 -0.245 0.000 1.411 212 H HN 0.715 nan 8.280 nan 0.000 0.556 213 S N -2.908 112.494 115.700 -0.498 0.000 2.688 213 S HA -0.015 4.455 4.470 0.001 0.000 0.266 213 S C -0.679 173.874 174.600 -0.078 0.000 1.061 213 S CA -1.042 56.928 58.200 -0.383 0.000 0.844 213 S CB -0.428 62.728 63.200 -0.073 0.000 1.103 213 S HN 0.259 nan 8.310 nan 0.000 0.471 214 W N 0.639 122.135 121.300 0.326 0.000 2.699 214 W HA 0.284 4.945 4.660 0.001 0.000 0.249 214 W C 2.435 179.143 176.519 0.315 0.000 1.280 214 W CA 0.541 58.084 57.345 0.330 0.000 1.345 214 W CB -0.102 29.489 29.460 0.218 0.000 1.128 214 W HN 0.889 nan 8.180 nan 0.000 0.642 215 A N -0.404 122.638 122.820 0.370 0.000 2.067 215 A HA -0.081 4.239 4.320 0.001 0.000 0.217 215 A C 0.916 178.616 177.584 0.194 0.000 1.156 215 A CA 0.771 52.961 52.037 0.255 0.000 0.683 215 A CB -0.517 18.577 19.000 0.156 0.000 0.808 215 A HN 0.072 nan 8.150 nan 0.000 0.455 216 D N 0.260 120.763 120.400 0.172 0.000 2.354 216 D HA 0.087 4.727 4.640 0.001 0.000 0.238 216 D C -0.489 175.902 176.300 0.153 0.000 1.250 216 D CA -0.119 53.953 54.000 0.120 0.000 0.911 216 D CB 0.419 41.275 40.800 0.093 0.000 1.163 216 D HN 0.095 nan 8.370 nan 0.000 0.456 217 D N 1.859 122.300 120.400 0.068 0.000 2.522 217 D HA 0.032 4.673 4.640 0.001 0.000 0.218 217 D C 1.032 177.339 176.300 0.011 0.000 1.149 217 D CA -0.530 53.450 54.000 -0.033 0.000 0.981 217 D CB -0.300 40.469 40.800 -0.052 0.000 1.041 217 D HN 0.457 nan 8.370 nan 0.000 0.518 218 W N 3.054 124.425 121.300 0.118 0.000 2.436 218 W HA -0.039 4.621 4.660 0.000 0.000 0.284 218 W C 0.978 177.573 176.519 0.127 0.000 1.225 218 W CA -0.012 57.414 57.345 0.135 0.000 1.271 218 W CB -0.453 29.171 29.460 0.274 0.000 1.114 218 W HN 0.166 nan 8.180 nan 0.000 0.559 219 K N 1.285 121.404 120.400 -0.470 0.000 2.063 219 K HA -0.126 4.194 4.320 0.001 0.000 0.208 219 K C 2.598 179.149 176.600 -0.082 0.000 1.048 219 K CA 2.084 58.165 56.287 -0.344 0.000 0.928 219 K CB -0.581 31.558 32.500 -0.602 0.000 0.713 219 K HN 0.125 nan 8.250 nan 0.000 0.442 220 A N 1.547 124.315 122.820 -0.088 0.000 1.940 220 A HA -0.169 4.151 4.320 0.001 0.000 0.219 220 A C 2.132 179.735 177.584 0.031 0.000 1.176 220 A CA 1.374 53.397 52.037 -0.024 0.000 0.631 220 A CB -0.615 18.369 19.000 -0.028 0.000 0.814 220 A HN 0.192 nan 8.150 nan 0.000 0.446 221 I N -1.042 119.572 120.570 0.073 0.000 2.202 221 I HA -0.231 3.940 4.170 0.001 0.000 0.242 221 I C 2.282 178.469 176.117 0.117 0.000 1.091 221 I CA 0.897 62.256 61.300 0.097 0.000 1.368 221 I CB -0.355 37.720 38.000 0.124 0.000 1.058 221 I HN 0.225 nan 8.210 nan 0.000 0.410 222 L N 0.536 121.860 121.223 0.168 0.000 2.012 222 L HA -0.261 4.079 4.340 0.001 0.000 0.210 222 L C 2.083 179.021 176.870 0.113 0.000 1.073 222 L CA 1.892 56.835 54.840 0.172 0.000 0.748 222 L CB -0.917 41.294 42.059 0.253 0.000 0.891 222 L HN 0.208 nan 8.230 nan 0.000 0.431 223 D N -1.051 119.399 120.400 0.082 0.000 2.182 223 D HA -0.159 4.481 4.640 0.001 0.000 0.201 223 D C 2.357 178.685 176.300 0.047 0.000 0.986 223 D CA 1.462 55.493 54.000 0.053 0.000 0.847 223 D CB -0.208 40.606 40.800 0.024 0.000 0.942 223 D HN 0.440 nan 8.370 nan 0.000 0.467 224 S N -0.117 115.612 115.700 0.048 0.000 2.469 224 S HA -0.094 4.376 4.470 0.001 0.000 0.238 224 S C 1.540 176.169 174.600 0.048 0.000 0.998 224 S CA 0.684 58.909 58.200 0.042 0.000 0.957 224 S CB 0.032 63.255 63.200 0.039 0.000 0.764 224 S HN 0.037 nan 8.310 nan 0.000 0.514 225 K N 0.836 121.274 120.400 0.063 0.000 2.361 225 K HA 0.267 4.588 4.320 0.001 0.000 0.194 225 K C 0.442 177.079 176.600 0.062 0.000 1.032 225 K CA 0.030 56.357 56.287 0.066 0.000 1.048 225 K CB 0.118 32.670 32.500 0.086 0.000 0.842 225 K HN 0.467 nan 8.250 nan 0.000 0.526 226 R N 2.438 122.973 120.500 0.059 0.000 2.539 226 R HA 0.154 4.495 4.340 0.001 0.000 0.275 226 R C -1.920 174.405 176.300 0.041 0.000 1.077 226 R CA -1.391 54.741 56.100 0.053 0.000 1.097 226 R CB -0.314 30.018 30.300 0.053 0.000 1.018 226 R HN 0.005 nan 8.270 nan 0.000 0.483 227 P HA 0.104 nan 4.420 nan 0.000 0.269 227 P C -0.199 177.116 177.300 0.025 0.000 1.217 227 P CA -0.200 62.918 63.100 0.030 0.000 0.783 227 P CB 0.381 32.098 31.700 0.028 0.000 0.898 228 C N 0.000 119.313 119.300 0.021 0.000 2.653 228 C HA 0.000 4.460 4.460 0.001 0.000 0.325 228 C CA 0.000 nan 59.018 nan 0.000 1.963 228 C CB 0.000 nan 27.740 nan 0.000 2.134 228 C HN 0.000 nan 8.230 nan 0.000 0.568