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 2wkk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLYHLFVNNQ VKLQNDFKPE SVAAIRSSAF NSKGGTTVFN FLSAGENILL DATA SEQUENCE HISIRPGENV IVFNSRLKNG AWGPEERIPY AEKFRPPNPS ITVIDHGDRF DATA SEQUENCE QIRFDYGTSI YYNKRIKENA AAIAYNAENS LFSSPVTVDV HGLLPPLPPA 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 0.000 176.114 176.300 -0.309 0.000 1.140 1 M CA 0.000 55.156 55.300 -0.240 0.000 0.988 1 M CB 0.000 32.489 32.600 -0.185 0.000 1.302 2 L N 5.780 126.764 121.223 -0.398 0.000 2.289 2 L HA 0.765 5.105 4.340 -0.001 0.000 0.285 2 L C -1.943 174.586 176.870 -0.568 0.000 1.049 2 L CA 0.223 54.848 54.840 -0.358 0.000 0.804 2 L CB 0.686 42.575 42.059 -0.284 0.000 1.195 2 L HN 0.701 nan 8.230 nan 0.000 0.428 3 Y N 2.787 122.950 120.300 -0.229 0.000 2.485 3 Y HA 0.485 5.035 4.550 -0.001 0.000 0.345 3 Y C -0.604 175.109 175.900 -0.311 0.000 0.998 3 Y CA -0.580 57.403 58.100 -0.195 0.000 1.059 3 Y CB 1.604 40.012 38.460 -0.086 0.000 1.234 3 Y HN 0.565 nan 8.280 nan 0.000 0.461 4 H N 2.391 121.566 119.070 0.174 0.000 2.581 4 H HA 0.376 4.931 4.556 -0.002 0.000 0.308 4 H C -1.198 174.181 175.328 0.085 0.000 1.040 4 H CA -0.721 55.352 56.048 0.043 0.000 1.231 4 H CB 1.150 30.916 29.762 0.008 0.000 1.396 4 H HN 0.338 nan 8.280 nan 0.000 0.467 5 L N 5.076 126.372 121.223 0.120 0.000 2.255 5 L HA 0.353 4.693 4.340 -0.001 0.000 0.289 5 L C -1.399 175.605 176.870 0.223 0.000 1.046 5 L CA -0.292 54.667 54.840 0.198 0.000 0.816 5 L CB -0.609 41.533 42.059 0.138 0.000 1.197 5 L HN 0.368 nan 8.230 nan 0.000 0.427 6 F N 3.693 123.791 119.950 0.247 0.000 2.371 6 F HA 0.350 4.878 4.527 0.002 0.000 0.329 6 F C 0.657 176.498 175.800 0.068 0.000 1.107 6 F CA -0.141 57.969 58.000 0.183 0.000 1.137 6 F CB 1.198 40.245 39.000 0.077 0.000 1.214 6 F HN 0.242 nan 8.300 nan 0.000 0.536 7 V N 4.095 123.981 119.914 -0.046 0.000 2.740 7 V HA 0.052 4.171 4.120 -0.001 0.000 0.303 7 V C 0.158 176.074 176.094 -0.297 0.000 1.054 7 V CA -0.450 61.443 62.300 -0.678 0.000 1.106 7 V CB 0.188 31.591 31.823 -0.700 0.000 0.957 7 V HN 0.886 nan 8.190 nan 0.000 0.486 8 N N 3.893 122.389 118.700 -0.341 0.000 2.740 8 N HA -0.204 4.536 4.740 -0.001 0.000 0.248 8 N C -0.359 175.114 175.510 -0.063 0.000 1.062 8 N CA 1.525 54.479 53.050 -0.160 0.000 0.704 8 N CB -1.346 37.058 38.487 -0.138 0.000 0.968 8 N HN 0.942 nan 8.380 nan 0.000 0.547 9 N N -0.743 117.949 118.700 -0.013 0.000 3.344 9 N HA 0.420 5.160 4.740 -0.001 0.000 0.296 9 N C -1.644 173.916 175.510 0.083 0.000 1.571 9 N CA -0.604 52.476 53.050 0.050 0.000 0.844 9 N CB 1.171 39.722 38.487 0.106 0.000 1.718 9 N HN 0.219 nan 8.380 nan 0.000 0.589 10 Q N -0.618 119.233 119.800 0.086 0.000 2.565 10 Q HA 0.626 4.966 4.340 -0.001 0.000 0.294 10 Q C -1.686 174.351 176.000 0.063 0.000 1.005 10 Q CA -0.997 54.842 55.803 0.060 0.000 0.771 10 Q CB 2.118 30.865 28.738 0.014 0.000 1.486 10 Q HN 0.308 nan 8.270 nan 0.000 0.422 11 V N -1.860 118.048 119.914 -0.010 0.000 2.540 11 V HA 0.630 4.750 4.120 -0.001 0.000 0.302 11 V C -0.777 175.257 176.094 -0.100 0.000 1.035 11 V CA -0.874 61.411 62.300 -0.024 0.000 0.873 11 V CB 1.521 33.305 31.823 -0.064 0.000 0.992 11 V HN 0.861 nan 8.190 nan 0.000 0.428 12 K N 4.776 125.166 120.400 -0.015 0.000 2.276 12 K HA 0.555 4.874 4.320 -0.001 0.000 0.285 12 K C -0.549 176.054 176.600 0.005 0.000 1.062 12 K CA -0.613 55.669 56.287 -0.009 0.000 0.918 12 K CB 0.788 33.312 32.500 0.039 0.000 1.055 12 K HN 0.844 nan 8.250 nan 0.000 0.477 13 L N 4.507 125.694 121.223 -0.061 0.000 2.439 13 L HA 0.018 4.357 4.340 -0.001 0.000 0.269 13 L C 1.737 178.702 176.870 0.158 0.000 1.179 13 L CA -0.025 54.813 54.840 -0.004 0.000 0.828 13 L CB 1.015 43.061 42.059 -0.023 0.000 1.106 13 L HN 0.802 nan 8.230 nan 0.000 0.467 14 Q N 1.589 121.553 119.800 0.274 0.000 2.311 14 Q HA -0.017 4.322 4.340 -0.001 0.000 0.203 14 Q C -0.245 175.831 176.000 0.127 0.000 0.954 14 Q CA 0.933 56.840 55.803 0.174 0.000 0.885 14 Q CB 0.179 29.003 28.738 0.144 0.000 0.963 14 Q HN 0.750 nan 8.270 nan 0.000 0.471 15 N N 0.168 118.954 118.700 0.143 0.000 2.357 15 N HA 0.225 4.965 4.740 -0.001 0.000 0.284 15 N C -1.933 173.658 175.510 0.135 0.000 1.236 15 N CA -0.876 52.243 53.050 0.115 0.000 0.774 15 N CB 1.582 40.129 38.487 0.099 0.000 1.534 15 N HN -0.019 nan 8.380 nan 0.000 0.478 16 D N 0.684 121.155 120.400 0.118 0.000 2.488 16 D HA -0.008 4.632 4.640 -0.001 0.000 0.238 16 D C -0.858 175.559 176.300 0.196 0.000 1.138 16 D CA 0.469 54.558 54.000 0.149 0.000 0.873 16 D CB 0.296 41.163 40.800 0.112 0.000 1.183 16 D HN 0.254 nan 8.370 nan 0.000 0.458 17 F N 3.179 123.199 119.950 0.117 0.000 2.421 17 F HA 0.207 4.734 4.527 -0.001 0.000 0.358 17 F C 0.691 176.577 175.800 0.144 0.000 1.115 17 F CA -0.132 57.959 58.000 0.152 0.000 1.160 17 F CB 0.174 39.317 39.000 0.238 0.000 1.123 17 F HN 0.241 nan 8.300 nan 0.000 0.508 18 K N 5.518 125.801 120.400 -0.196 0.000 2.466 18 K HA 0.631 4.950 4.320 -0.001 0.000 0.277 18 K C -3.238 173.221 176.600 -0.236 0.000 1.039 18 K CA -2.356 53.868 56.287 -0.105 0.000 0.904 18 K CB 1.197 33.676 32.500 -0.035 0.000 1.506 18 K HN 0.102 nan 8.250 nan 0.000 0.441 19 P HA -0.058 nan 4.420 nan 0.000 0.263 19 P C -0.612 176.572 177.300 -0.194 0.000 1.175 19 P CA 0.851 63.843 63.100 -0.180 0.000 0.761 19 P CB 0.255 31.887 31.700 -0.113 0.000 0.794 20 E N -1.179 118.883 120.200 -0.230 0.000 4.201 20 E HA -0.136 4.213 4.350 -0.001 0.000 0.387 20 E C -0.041 176.404 176.600 -0.257 0.000 0.566 20 E CA 0.883 57.159 56.400 -0.207 0.000 1.404 20 E CB -2.007 27.618 29.700 -0.124 0.000 1.860 20 E HN 0.445 nan 8.360 nan 0.000 0.379 21 S N 0.611 116.064 115.700 -0.412 0.000 2.572 21 S HA 0.368 4.838 4.470 -0.001 0.000 0.279 21 S C 0.349 174.701 174.600 -0.413 0.000 1.341 21 S CA -0.059 57.812 58.200 -0.548 0.000 1.043 21 S CB 1.603 64.087 63.200 -1.192 0.000 0.887 21 S HN 0.141 nan 8.310 nan 0.000 0.516 22 V N 1.739 121.633 119.914 -0.033 0.000 2.577 22 V HA 0.721 4.841 4.120 -0.001 0.000 0.303 22 V C -0.238 176.150 176.094 0.490 0.000 1.042 22 V CA -0.827 61.597 62.300 0.206 0.000 0.872 22 V CB 1.574 33.440 31.823 0.071 0.000 0.998 22 V HN 0.945 nan 8.190 nan 0.000 0.423 23 A N 3.617 126.738 122.820 0.502 0.000 2.291 23 A HA 0.876 5.196 4.320 -0.001 0.000 0.311 23 A C 0.045 177.714 177.584 0.143 0.000 1.224 23 A CA -0.327 51.905 52.037 0.324 0.000 0.821 23 A CB 1.123 20.246 19.000 0.205 0.000 1.172 23 A HN 1.342 nan 8.150 nan 0.000 0.494 24 A N 3.805 126.695 122.820 0.116 0.000 2.280 24 A HA 0.641 4.960 4.320 -0.001 0.000 0.320 24 A C -0.319 177.235 177.584 -0.050 0.000 1.366 24 A CA -0.257 51.796 52.037 0.027 0.000 0.938 24 A CB -0.287 18.754 19.000 0.069 0.000 1.157 24 A HN 0.743 nan 8.150 nan 0.000 0.536 25 I N 2.888 123.372 120.570 -0.143 0.000 2.331 25 I HA 0.381 4.551 4.170 -0.001 0.000 0.292 25 I C 0.303 176.276 176.117 -0.239 0.000 0.998 25 I CA -0.114 61.035 61.300 -0.250 0.000 1.267 25 I CB 1.113 38.828 38.000 -0.475 0.000 1.386 25 I HN 0.624 nan 8.210 nan 0.000 0.476 26 R N 3.980 124.364 120.500 -0.193 0.000 2.575 26 R HA 0.478 4.818 4.340 -0.001 0.000 0.293 26 R C -0.965 175.247 176.300 -0.147 0.000 0.983 26 R CA -0.664 55.340 56.100 -0.159 0.000 0.887 26 R CB 2.399 32.650 30.300 -0.082 0.000 1.184 26 R HN 0.564 nan 8.270 nan 0.000 0.445 27 S N 0.258 115.863 115.700 -0.158 0.000 2.525 27 S HA 0.141 4.611 4.470 -0.001 0.000 0.290 27 S C 0.997 175.608 174.600 0.018 0.000 1.152 27 S CA -0.617 57.545 58.200 -0.063 0.000 1.072 27 S CB 1.244 64.409 63.200 -0.059 0.000 1.027 27 S HN 0.682 nan 8.310 nan 0.000 0.500 28 S N 2.786 118.515 115.700 0.049 0.000 2.603 28 S HA 0.519 4.989 4.470 -0.001 0.000 0.220 28 S C 0.430 175.084 174.600 0.090 0.000 0.967 28 S CA 0.059 58.292 58.200 0.055 0.000 0.920 28 S CB -0.204 63.020 63.200 0.038 0.000 0.773 28 S HN 1.037 nan 8.310 nan 0.000 0.529 29 A N 0.649 123.553 122.820 0.140 0.000 2.606 29 A HA 0.735 5.055 4.320 -0.001 0.000 0.293 29 A C -1.779 175.990 177.584 0.308 0.000 1.082 29 A CA -0.754 51.389 52.037 0.177 0.000 0.685 29 A CB 1.043 20.115 19.000 0.121 0.000 1.284 29 A HN 0.413 nan 8.150 nan 0.000 0.408 30 F N 1.968 121.990 119.950 0.120 0.000 2.499 30 F HA 0.490 5.016 4.527 -0.001 0.000 0.333 30 F C -0.853 174.982 175.800 0.059 0.000 1.138 30 F CA -0.962 57.116 58.000 0.129 0.000 0.945 30 F CB 1.615 40.699 39.000 0.141 0.000 1.181 30 F HN 0.480 nan 8.300 nan 0.000 0.435 31 N N 4.368 122.748 118.700 -0.534 0.000 2.558 31 N HA 0.055 4.795 4.740 -0.001 0.000 0.233 31 N C 1.019 176.124 175.510 -0.675 0.000 1.038 31 N CA 0.295 53.085 53.050 -0.433 0.000 0.934 31 N CB 1.512 39.830 38.487 -0.283 0.000 1.175 31 N HN 0.733 nan 8.380 nan 0.000 0.512 32 S N 2.124 117.542 115.700 -0.470 0.000 2.419 32 S HA -0.156 4.313 4.470 -0.001 0.000 0.235 32 S C 1.132 175.607 174.600 -0.209 0.000 1.019 32 S CA 1.015 59.032 58.200 -0.306 0.000 0.982 32 S CB -0.040 63.169 63.200 0.015 0.000 0.789 32 S HN 0.434 nan 8.310 nan 0.000 0.490 33 K N 1.638 121.924 120.400 -0.191 0.000 2.417 33 K HA 0.271 4.591 4.320 -0.001 0.000 0.196 33 K C 1.048 177.539 176.600 -0.182 0.000 1.023 33 K CA 0.081 56.282 56.287 -0.142 0.000 1.122 33 K CB 0.151 32.593 32.500 -0.097 0.000 0.850 33 K HN 0.455 nan 8.250 nan 0.000 0.521 34 G N 0.450 109.089 108.800 -0.268 0.000 2.636 34 G HA2 0.320 4.280 3.960 -0.001 0.000 0.246 34 G HA3 0.320 4.280 3.960 -0.001 0.000 0.246 34 G C 0.223 174.970 174.900 -0.255 0.000 1.216 34 G CA -0.362 44.571 45.100 -0.280 0.000 0.854 34 G HN 0.234 nan 8.290 nan 0.000 0.572 35 G N -1.294 107.365 108.800 -0.235 0.000 2.857 35 G HA2 0.503 4.463 3.960 -0.001 0.000 0.217 35 G HA3 0.503 4.463 3.960 -0.001 0.000 0.217 35 G C -0.029 174.728 174.900 -0.239 0.000 1.357 35 G CA -0.374 44.597 45.100 -0.214 0.000 1.033 35 G HN 0.672 nan 8.290 nan 0.000 0.571 36 T N 1.123 115.557 114.554 -0.199 0.000 2.871 36 T HA 0.390 4.740 4.350 -0.001 0.000 0.296 36 T C -0.146 174.446 174.700 -0.181 0.000 0.998 36 T CA 0.729 62.716 62.100 -0.188 0.000 1.162 36 T CB 0.249 69.031 68.868 -0.143 0.000 0.947 36 T HN 0.388 nan 8.240 nan 0.000 0.536 37 T N 3.538 117.983 114.554 -0.181 0.000 2.841 37 T HA 0.527 4.877 4.350 -0.001 0.000 0.285 37 T C -0.496 174.127 174.700 -0.127 0.000 0.991 37 T CA -0.570 61.433 62.100 -0.162 0.000 0.966 37 T CB 1.384 70.124 68.868 -0.212 0.000 0.962 37 T HN 0.327 nan 8.240 nan 0.000 0.438 38 V N 3.890 123.696 119.914 -0.179 0.000 2.604 38 V HA 0.637 4.757 4.120 -0.001 0.000 0.305 38 V C -1.116 174.789 176.094 -0.315 0.000 1.043 38 V CA -0.838 61.356 62.300 -0.177 0.000 0.888 38 V CB 1.495 33.278 31.823 -0.066 0.000 0.995 38 V HN 0.820 nan 8.190 nan 0.000 0.429 39 F N 3.017 122.982 119.950 0.025 0.000 2.520 39 F HA 0.592 5.118 4.527 -0.002 0.000 0.322 39 F C 0.316 176.142 175.800 0.043 0.000 1.103 39 F CA -0.601 57.421 58.000 0.036 0.000 0.926 39 F CB 1.959 40.965 39.000 0.011 0.000 1.154 39 F HN 0.372 nan 8.300 nan 0.000 0.453 40 N N 2.396 121.222 118.700 0.209 0.000 2.284 40 N HA 0.404 5.144 4.740 -0.001 0.000 0.300 40 N C -1.524 174.023 175.510 0.062 0.000 1.047 40 N CA -0.555 52.624 53.050 0.214 0.000 0.821 40 N CB 1.830 40.448 38.487 0.218 0.000 1.337 40 N HN 0.281 nan 8.380 nan 0.000 0.482 41 F N 1.725 121.659 119.950 -0.026 0.000 2.385 41 F HA 0.460 4.988 4.527 0.001 0.000 0.360 41 F C 0.277 176.081 175.800 0.007 0.000 1.122 41 F CA -0.551 57.398 58.000 -0.086 0.000 1.090 41 F CB 0.729 39.592 39.000 -0.229 0.000 1.150 41 F HN 0.104 nan 8.300 nan 0.000 0.472 42 L N 3.052 124.339 121.223 0.106 0.000 2.334 42 L HA 0.555 4.895 4.340 -0.001 0.000 0.276 42 L C 0.350 177.288 176.870 0.114 0.000 1.014 42 L CA -0.879 54.022 54.840 0.102 0.000 0.815 42 L CB 1.891 43.979 42.059 0.048 0.000 1.268 42 L HN 0.626 nan 8.230 nan 0.000 0.428 43 S N 1.300 117.071 115.700 0.119 0.000 2.634 43 S HA 0.382 4.852 4.470 -0.001 0.000 0.261 43 S C 1.200 175.846 174.600 0.076 0.000 1.271 43 S CA -0.046 58.221 58.200 0.112 0.000 0.985 43 S CB 1.373 64.639 63.200 0.111 0.000 0.968 43 S HN 0.711 nan 8.310 nan 0.000 0.568 44 A N 0.587 123.450 122.820 0.071 0.000 2.019 44 A HA 0.167 4.487 4.320 -0.001 0.000 0.219 44 A C 1.940 179.549 177.584 0.041 0.000 1.164 44 A CA 1.370 53.439 52.037 0.053 0.000 0.644 44 A CB -1.513 17.518 19.000 0.052 0.000 0.805 44 A HN 1.177 nan 8.150 nan 0.000 0.449 45 G N -1.516 107.310 108.800 0.043 0.000 3.088 45 G HA2 0.331 4.291 3.960 -0.001 0.000 0.212 45 G HA3 0.331 4.291 3.960 -0.001 0.000 0.212 45 G C 0.267 175.182 174.900 0.025 0.000 1.173 45 G CA 0.480 45.599 45.100 0.031 0.000 0.779 45 G HN 0.591 nan 8.290 nan 0.000 0.540 46 E N -0.652 119.566 120.200 0.031 0.000 3.070 46 E HA -0.160 4.189 4.350 -0.001 0.000 0.285 46 E C -0.403 176.208 176.600 0.018 0.000 0.972 46 E CA 0.091 56.504 56.400 0.022 0.000 0.915 46 E CB -1.346 28.358 29.700 0.007 0.000 1.466 46 E HN 0.424 nan 8.360 nan 0.000 0.432 47 N N 0.753 119.474 118.700 0.035 0.000 2.518 47 N HA 0.178 4.918 4.740 -0.001 0.000 0.266 47 N C 0.209 175.762 175.510 0.071 0.000 1.196 47 N CA 0.219 53.292 53.050 0.038 0.000 0.947 47 N CB 0.536 39.059 38.487 0.059 0.000 1.098 47 N HN 0.147 nan 8.380 nan 0.000 0.450 48 I N 3.362 123.969 120.570 0.061 0.000 2.269 48 I HA 0.038 4.208 4.170 -0.001 0.000 0.293 48 I C 1.508 177.751 176.117 0.209 0.000 1.106 48 I CA -0.207 61.175 61.300 0.137 0.000 1.248 48 I CB 0.366 38.446 38.000 0.133 0.000 1.444 48 I HN 0.355 nan 8.210 nan 0.000 0.497 49 L N 5.794 127.156 121.223 0.231 0.000 2.072 49 L HA 0.027 4.367 4.340 -0.001 0.000 0.205 49 L C 0.445 177.479 176.870 0.274 0.000 1.079 49 L CA 1.134 56.147 54.840 0.288 0.000 0.752 49 L CB -0.110 42.149 42.059 0.334 0.000 0.906 49 L HN 0.462 nan 8.230 nan 0.000 0.436 50 L N -0.669 120.637 121.223 0.137 0.000 2.482 50 L HA 0.392 4.732 4.340 -0.001 0.000 0.269 50 L C -0.957 175.996 176.870 0.137 0.000 0.967 50 L CA -0.408 54.395 54.840 -0.061 0.000 0.851 50 L CB 1.322 43.009 42.059 -0.620 0.000 1.242 50 L HN -0.015 nan 8.230 nan 0.000 0.404 51 H N 5.147 124.246 119.070 0.048 0.000 2.481 51 H HA 0.722 5.277 4.556 -0.001 0.000 0.333 51 H C -1.268 174.024 175.328 -0.060 0.000 1.066 51 H CA -0.470 55.630 56.048 0.088 0.000 1.209 51 H CB 1.149 31.016 29.762 0.175 0.000 1.445 51 H HN 0.595 nan 8.280 nan 0.000 0.488 52 I N 4.523 124.826 120.570 -0.445 0.000 2.411 52 I HA 0.181 4.351 4.170 -0.001 0.000 0.284 52 I C -0.398 175.372 176.117 -0.579 0.000 1.012 52 I CA -0.593 60.402 61.300 -0.508 0.000 1.119 52 I CB 1.612 39.556 38.000 -0.094 0.000 1.261 52 I HN 0.496 nan 8.210 nan 0.000 0.448 53 S N 7.840 123.149 115.700 -0.651 0.000 2.520 53 S HA 0.586 5.055 4.470 -0.001 0.000 0.324 53 S C -0.496 173.959 174.600 -0.242 0.000 1.069 53 S CA -0.497 57.454 58.200 -0.414 0.000 1.121 53 S CB 0.219 63.225 63.200 -0.324 0.000 0.971 53 S HN 0.456 nan 8.310 nan 0.000 0.463 54 I N 5.704 126.198 120.570 -0.126 0.000 2.301 54 I HA 0.404 4.574 4.170 -0.001 0.000 0.292 54 I C 0.442 176.457 176.117 -0.171 0.000 1.046 54 I CA -0.243 61.031 61.300 -0.043 0.000 1.282 54 I CB 0.767 38.847 38.000 0.133 0.000 1.409 54 I HN 0.441 nan 8.210 nan 0.000 0.484 55 R N 7.303 127.662 120.500 -0.235 0.000 2.402 55 R HA 0.273 4.613 4.340 -0.001 0.000 0.290 55 R C -2.064 173.940 176.300 -0.494 0.000 1.321 55 R CA -1.496 54.427 56.100 -0.295 0.000 1.283 55 R CB 0.998 31.188 30.300 -0.184 0.000 1.111 55 R HN 0.328 nan 8.270 nan 0.000 0.578 56 P HA -0.149 nan 4.420 nan 0.000 0.216 56 P C 1.395 178.471 177.300 -0.372 0.000 1.150 56 P CA 1.226 63.783 63.100 -0.904 0.000 0.837 56 P CB 0.290 31.633 31.700 -0.596 0.000 0.786 57 G N -0.370 108.280 108.800 -0.251 0.000 2.471 57 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.219 57 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.219 57 G C 1.408 176.248 174.900 -0.100 0.000 1.125 57 G CA 0.362 45.378 45.100 -0.139 0.000 0.775 57 G HN 0.347 nan 8.290 nan 0.000 0.548 58 E N -0.119 120.011 120.200 -0.117 0.000 2.498 58 E HA 0.038 4.388 4.350 -0.001 0.000 0.203 58 E C 0.863 177.443 176.600 -0.034 0.000 1.013 58 E CA -0.160 56.200 56.400 -0.066 0.000 0.927 58 E CB 0.021 29.681 29.700 -0.067 0.000 1.012 58 E HN 0.176 nan 8.360 nan 0.000 0.482 59 N N 0.435 119.109 118.700 -0.043 0.000 2.727 59 N HA -0.183 4.557 4.740 -0.001 0.000 0.249 59 N C -1.663 173.909 175.510 0.103 0.000 1.048 59 N CA 0.916 54.011 53.050 0.075 0.000 0.714 59 N CB -1.187 37.358 38.487 0.097 0.000 0.959 59 N HN 0.147 nan 8.380 nan 0.000 0.544 60 V N 0.340 120.282 119.914 0.045 0.000 3.049 60 V HA 0.677 4.797 4.120 -0.001 0.000 0.309 60 V C -0.666 175.448 176.094 0.034 0.000 1.148 60 V CA -0.928 61.408 62.300 0.060 0.000 0.990 60 V CB 1.955 33.792 31.823 0.024 0.000 1.039 60 V HN 0.159 nan 8.190 nan 0.000 0.430 61 I N 5.377 125.974 120.570 0.044 0.000 2.389 61 I HA 0.535 4.705 4.170 -0.001 0.000 0.288 61 I C -0.742 175.285 176.117 -0.149 0.000 0.999 61 I CA -0.865 60.390 61.300 -0.074 0.000 1.129 61 I CB 1.921 39.887 38.000 -0.056 0.000 1.288 61 I HN 0.279 nan 8.210 nan 0.000 0.444 62 V N 6.669 126.405 119.914 -0.296 0.000 2.435 62 V HA 0.450 4.570 4.120 -0.001 0.000 0.290 62 V C -0.539 175.309 176.094 -0.410 0.000 1.030 62 V CA -0.519 61.662 62.300 -0.198 0.000 0.881 62 V CB 1.477 33.222 31.823 -0.130 0.000 0.983 62 V HN 0.368 nan 8.190 nan 0.000 0.445 63 F N 3.621 123.585 119.950 0.023 0.000 2.469 63 F HA 0.692 5.218 4.527 -0.001 0.000 0.332 63 F C 0.408 176.249 175.800 0.069 0.000 1.103 63 F CA -0.306 57.661 58.000 -0.055 0.000 0.979 63 F CB 1.805 40.743 39.000 -0.103 0.000 1.137 63 F HN 0.478 nan 8.300 nan 0.000 0.463 64 N N -0.114 118.705 118.700 0.198 0.000 3.179 64 N HA 0.539 5.279 4.740 -0.001 0.000 0.250 64 N C -1.831 173.975 175.510 0.493 0.000 1.507 64 N CA -0.535 52.744 53.050 0.381 0.000 0.883 64 N CB 2.276 40.862 38.487 0.165 0.000 1.435 64 N HN 0.480 nan 8.380 nan 0.000 0.532 65 S N -0.424 115.649 115.700 0.622 0.000 2.564 65 S HA 0.814 5.284 4.470 -0.001 0.000 0.274 65 S C -1.212 173.624 174.600 0.393 0.000 1.124 65 S CA -0.848 57.663 58.200 0.518 0.000 0.869 65 S CB 2.486 65.953 63.200 0.446 0.000 1.105 65 S HN 0.709 nan 8.310 nan 0.000 0.472 66 R N 0.529 121.095 120.500 0.109 0.000 2.663 66 R HA 0.599 4.938 4.340 -0.001 0.000 0.267 66 R C -1.736 174.499 176.300 -0.109 0.000 1.038 66 R CA -0.958 55.066 56.100 -0.126 0.000 0.886 66 R CB 0.452 30.385 30.300 -0.612 0.000 1.249 66 R HN 0.482 nan 8.270 nan 0.000 0.463 67 L N 2.578 123.747 121.223 -0.089 0.000 2.464 67 L HA 0.185 4.525 4.340 -0.001 0.000 0.264 67 L C 1.922 178.725 176.870 -0.112 0.000 1.199 67 L CA -0.266 54.537 54.840 -0.061 0.000 0.818 67 L CB 0.601 42.640 42.059 -0.034 0.000 1.102 67 L HN 0.873 nan 8.230 nan 0.000 0.473 68 K N 1.446 121.803 120.400 -0.071 0.000 2.052 68 K HA -0.202 4.118 4.320 -0.001 0.000 0.215 68 K C 0.613 177.150 176.600 -0.105 0.000 1.053 68 K CA 1.921 58.161 56.287 -0.079 0.000 0.934 68 K CB 0.062 32.538 32.500 -0.040 0.000 0.717 68 K HN 0.606 nan 8.250 nan 0.000 0.450 69 N N 0.344 118.993 118.700 -0.085 0.000 2.538 69 N HA 0.154 4.893 4.740 -0.001 0.000 0.291 69 N C -0.440 175.014 175.510 -0.093 0.000 1.323 69 N CA 0.084 53.083 53.050 -0.085 0.000 0.934 69 N CB 1.425 39.880 38.487 -0.053 0.000 1.255 69 N HN 0.241 nan 8.380 nan 0.000 0.509 70 G N -0.784 107.936 108.800 -0.133 0.000 2.685 70 G HA2 0.716 4.675 3.960 -0.001 0.000 0.298 70 G HA3 0.716 4.675 3.960 -0.001 0.000 0.298 70 G C -0.882 173.897 174.900 -0.202 0.000 1.277 70 G CA -0.493 44.532 45.100 -0.125 0.000 0.986 70 G HN 0.174 nan 8.290 nan 0.000 0.487 71 A N -0.708 122.029 122.820 -0.139 0.000 2.286 71 A HA 0.643 4.962 4.320 -0.001 0.000 0.286 71 A C -0.453 177.060 177.584 -0.118 0.000 1.097 71 A CA -0.644 51.308 52.037 -0.142 0.000 0.821 71 A CB 0.287 19.276 19.000 -0.020 0.000 1.076 71 A HN 0.624 nan 8.150 nan 0.000 0.490 72 W N 0.507 121.810 121.300 0.005 0.000 2.187 72 W HA 0.378 5.038 4.660 -0.001 0.000 0.348 72 W C 1.126 177.673 176.519 0.047 0.000 1.282 72 W CA 0.819 58.174 57.345 0.017 0.000 1.271 72 W CB 0.555 30.015 29.460 -0.001 0.000 1.170 72 W HN 0.923 nan 8.180 nan 0.000 0.583 73 G N 1.740 110.768 108.800 0.379 0.000 2.531 73 G HA2 0.525 4.484 3.960 -0.001 0.000 0.281 73 G HA3 0.525 4.484 3.960 -0.001 0.000 0.281 73 G C -2.603 172.433 174.900 0.228 0.000 1.382 73 G CA -1.239 44.012 45.100 0.251 0.000 1.045 73 G HN 0.183 nan 8.290 nan 0.000 0.533 74 P HA 0.187 nan 4.420 nan 0.000 0.268 74 P C -0.375 177.032 177.300 0.177 0.000 1.205 74 P CA 0.104 63.292 63.100 0.147 0.000 0.771 74 P CB 0.757 32.526 31.700 0.115 0.000 0.858 75 E N 1.444 121.730 120.200 0.144 0.000 2.313 75 E HA 0.200 4.550 4.350 -0.001 0.000 0.272 75 E C -0.311 176.409 176.600 0.201 0.000 1.038 75 E CA -0.418 56.079 56.400 0.162 0.000 0.863 75 E CB 0.766 30.518 29.700 0.087 0.000 1.060 75 E HN 0.434 nan 8.360 nan 0.000 0.402 76 E N 2.181 122.559 120.200 0.295 0.000 2.176 76 E HA 0.359 4.709 4.350 -0.001 0.000 0.267 76 E C -0.724 176.089 176.600 0.356 0.000 0.893 76 E CA -0.504 56.080 56.400 0.308 0.000 0.761 76 E CB 1.780 31.703 29.700 0.372 0.000 1.133 76 E HN 0.187 nan 8.360 nan 0.000 0.409 77 R N 2.488 123.143 120.500 0.258 0.000 2.670 77 R HA 0.653 4.993 4.340 -0.001 0.000 0.289 77 R C -0.299 176.141 176.300 0.234 0.000 0.965 77 R CA -0.717 55.524 56.100 0.235 0.000 0.899 77 R CB 1.663 32.044 30.300 0.136 0.000 1.173 77 R HN 0.556 nan 8.270 nan 0.000 0.456 78 I N -1.663 119.060 120.570 0.255 0.000 2.969 78 I HA 0.650 4.820 4.170 -0.001 0.000 0.307 78 I C -2.791 173.415 176.117 0.149 0.000 1.149 78 I CA -3.234 58.189 61.300 0.205 0.000 1.008 78 I CB 2.654 40.814 38.000 0.267 0.000 1.232 78 I HN 0.300 nan 8.210 nan 0.000 0.435 79 P HA 0.080 nan 4.420 nan 0.000 0.271 79 P C -0.649 176.700 177.300 0.082 0.000 1.218 79 P CA 0.130 63.284 63.100 0.091 0.000 0.780 79 P CB 0.334 32.069 31.700 0.059 0.000 0.901 80 Y N 3.502 123.790 120.300 -0.019 0.000 2.365 80 Y HA 0.247 4.796 4.550 -0.001 0.000 0.293 80 Y C 0.934 176.818 175.900 -0.026 0.000 1.119 80 Y CA 0.449 58.526 58.100 -0.038 0.000 1.203 80 Y CB -0.431 38.039 38.460 0.017 0.000 1.026 80 Y HN 0.375 nan 8.280 nan 0.000 0.549 81 A N 1.602 124.407 122.820 -0.026 0.000 2.567 81 A HA 0.033 4.352 4.320 -0.001 0.000 0.240 81 A C 0.647 178.116 177.584 -0.192 0.000 1.053 81 A CA 0.611 52.587 52.037 -0.103 0.000 0.755 81 A CB -0.603 18.404 19.000 0.011 0.000 0.978 81 A HN 0.638 nan 8.150 nan 0.000 0.507 82 E N 0.483 120.554 120.200 -0.214 0.000 2.476 82 E HA -0.204 4.146 4.350 -0.001 0.000 0.251 82 E C 0.476 177.010 176.600 -0.110 0.000 1.130 82 E CA 0.840 57.139 56.400 -0.169 0.000 0.736 82 E CB -0.584 29.002 29.700 -0.191 0.000 1.298 82 E HN 0.689 nan 8.360 nan 0.000 0.400 83 K N -0.819 119.395 120.400 -0.310 0.000 2.308 83 K HA 0.153 4.472 4.320 -0.001 0.000 0.197 83 K C 0.551 176.823 176.600 -0.547 0.000 1.049 83 K CA 0.748 56.751 56.287 -0.473 0.000 0.991 83 K CB 0.388 32.295 32.500 -0.988 0.000 0.836 83 K HN 0.062 nan 8.250 nan 0.000 0.500 84 F N 0.890 120.760 119.950 -0.132 0.000 2.480 84 F HA 0.398 4.925 4.527 0.000 0.000 0.329 84 F C 0.636 176.309 175.800 -0.212 0.000 1.091 84 F CA -1.052 56.844 58.000 -0.173 0.000 0.972 84 F CB 1.548 40.460 39.000 -0.146 0.000 1.150 84 F HN -0.326 nan 8.300 nan 0.000 0.467 85 R N 4.121 124.580 120.500 -0.068 0.000 2.275 85 R HA 0.435 4.774 4.340 -0.001 0.000 0.326 85 R C -2.893 173.348 176.300 -0.098 0.000 0.973 85 R CA -1.836 54.206 56.100 -0.096 0.000 0.854 85 R CB 0.992 31.126 30.300 -0.277 0.000 1.156 85 R HN 0.248 nan 8.270 nan 0.000 0.487 86 P HA 0.102 nan 4.420 nan 0.000 0.272 86 P C -2.143 175.179 177.300 0.036 0.000 1.223 86 P CA -0.967 62.116 63.100 -0.028 0.000 0.784 86 P CB 0.624 32.328 31.700 0.006 0.000 0.923 87 P HA 0.153 nan 4.420 nan 0.000 0.268 87 P C -0.579 176.796 177.300 0.125 0.000 1.329 87 P CA 0.403 63.580 63.100 0.128 0.000 0.899 87 P CB 0.159 31.923 31.700 0.108 0.000 1.378 88 N N 1.919 120.661 118.700 0.071 0.000 2.844 88 N HA 0.222 4.962 4.740 -0.001 0.000 0.268 88 N C -2.656 172.862 175.510 0.014 0.000 1.574 88 N CA -1.488 51.589 53.050 0.046 0.000 0.838 88 N CB 1.099 39.596 38.487 0.016 0.000 1.177 88 N HN 0.179 nan 8.380 nan 0.000 0.495 89 P HA 0.075 nan 4.420 nan 0.000 0.272 89 P C -0.409 176.841 177.300 -0.084 0.000 1.230 89 P CA -0.002 63.123 63.100 0.041 0.000 0.788 89 P CB 1.210 33.011 31.700 0.169 0.000 0.949 90 S N 0.276 115.985 115.700 0.016 0.000 2.588 90 S HA 0.790 5.259 4.470 -0.001 0.000 0.275 90 S C -0.862 173.777 174.600 0.066 0.000 1.130 90 S CA -0.821 57.339 58.200 -0.066 0.000 0.855 90 S CB 1.082 64.237 63.200 -0.074 0.000 1.116 90 S HN 0.297 nan 8.310 nan 0.000 0.472 91 I N 1.280 121.801 120.570 -0.081 0.000 2.534 91 I HA 0.428 4.598 4.170 -0.001 0.000 0.288 91 I C -0.918 175.094 176.117 -0.175 0.000 1.077 91 I CA -0.437 60.811 61.300 -0.087 0.000 1.051 91 I CB 2.662 40.602 38.000 -0.100 0.000 1.234 91 I HN 0.666 nan 8.210 nan 0.000 0.425 92 T N 5.282 119.713 114.554 -0.205 0.000 2.809 92 T HA 0.526 4.875 4.350 -0.001 0.000 0.284 92 T C -0.445 174.171 174.700 -0.141 0.000 0.992 92 T CA -0.492 61.529 62.100 -0.133 0.000 0.957 92 T CB 1.850 70.655 68.868 -0.105 0.000 0.942 92 T HN 0.161 nan 8.240 nan 0.000 0.439 93 V N 5.214 125.097 119.914 -0.052 0.000 2.417 93 V HA 0.575 4.695 4.120 -0.001 0.000 0.291 93 V C -0.327 175.857 176.094 0.150 0.000 1.024 93 V CA -0.762 61.508 62.300 -0.049 0.000 0.861 93 V CB 1.439 33.106 31.823 -0.260 0.000 0.985 93 V HN 0.797 nan 8.190 nan 0.000 0.436 94 I N 3.316 123.956 120.570 0.117 0.000 2.498 94 I HA 0.384 4.554 4.170 -0.001 0.000 0.290 94 I C -0.804 175.297 176.117 -0.026 0.000 1.032 94 I CA -0.551 60.757 61.300 0.013 0.000 1.073 94 I CB 2.238 40.142 38.000 -0.160 0.000 1.251 94 I HN 0.507 nan 8.210 nan 0.000 0.426 95 D N 5.419 125.736 120.400 -0.138 0.000 2.339 95 D HA 0.138 4.777 4.640 -0.001 0.000 0.241 95 D C 0.294 176.365 176.300 -0.381 0.000 1.183 95 D CA 0.136 54.002 54.000 -0.223 0.000 0.859 95 D CB 0.636 41.285 40.800 -0.251 0.000 1.067 95 D HN 0.464 nan 8.370 nan 0.000 0.484 96 H N 2.848 121.840 119.070 -0.130 0.000 2.487 96 H HA 0.229 4.785 4.556 -0.000 0.000 0.290 96 H C 1.477 176.731 175.328 -0.123 0.000 1.081 96 H CA 0.464 56.457 56.048 -0.091 0.000 1.116 96 H CB 0.942 30.686 29.762 -0.029 0.000 1.560 96 H HN 0.741 nan 8.280 nan 0.000 0.548 97 G N 2.147 110.884 108.800 -0.105 0.000 4.365 97 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.214 97 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.214 97 G C 1.135 175.965 174.900 -0.118 0.000 1.450 97 G CA 0.440 45.480 45.100 -0.101 0.000 0.937 97 G HN 0.505 nan 8.290 nan 0.000 0.625 98 D N 1.607 121.957 120.400 -0.083 0.000 2.354 98 D HA 0.150 4.789 4.640 -0.001 0.000 0.209 98 D C 1.109 177.349 176.300 -0.100 0.000 1.015 98 D CA 1.103 55.053 54.000 -0.083 0.000 0.867 98 D CB 0.132 40.897 40.800 -0.058 0.000 0.933 98 D HN 1.004 nan 8.370 nan 0.000 0.520 99 R N -1.359 119.073 120.500 -0.114 0.000 2.692 99 R HA 0.483 4.823 4.340 -0.001 0.000 0.269 99 R C -1.637 174.610 176.300 -0.089 0.000 1.030 99 R CA -0.878 55.187 56.100 -0.058 0.000 0.882 99 R CB 0.264 30.603 30.300 0.064 0.000 1.250 99 R HN -0.194 nan 8.270 nan 0.000 0.465 100 F N 0.884 120.952 119.950 0.197 0.000 2.399 100 F HA 0.335 4.862 4.527 -0.001 0.000 0.334 100 F C 0.671 176.562 175.800 0.150 0.000 1.097 100 F CA -0.482 57.604 58.000 0.145 0.000 1.076 100 F CB 1.830 40.856 39.000 0.044 0.000 1.162 100 F HN 0.428 nan 8.300 nan 0.000 0.495 101 Q N 3.161 123.163 119.800 0.337 0.000 2.271 101 Q HA 0.593 4.933 4.340 -0.001 0.000 0.258 101 Q C -1.569 174.344 176.000 -0.145 0.000 0.936 101 Q CA -0.698 55.098 55.803 -0.012 0.000 0.909 101 Q CB 1.132 29.978 28.738 0.181 0.000 1.253 101 Q HN 0.634 nan 8.270 nan 0.000 0.440 102 I N 3.633 123.987 120.570 -0.361 0.000 2.418 102 I HA 0.451 4.621 4.170 -0.001 0.000 0.287 102 I C -0.365 175.391 176.117 -0.603 0.000 1.008 102 I CA -0.311 60.736 61.300 -0.422 0.000 1.104 102 I CB 1.784 39.574 38.000 -0.351 0.000 1.264 102 I HN 0.462 nan 8.210 nan 0.000 0.438 103 R N 5.171 125.319 120.500 -0.586 0.000 2.494 103 R HA 0.655 4.994 4.340 -0.001 0.000 0.305 103 R C -0.925 174.995 176.300 -0.632 0.000 0.959 103 R CA -0.556 55.234 56.100 -0.516 0.000 0.864 103 R CB 1.610 31.751 30.300 -0.265 0.000 1.159 103 R HN 0.405 nan 8.270 nan 0.000 0.446 104 F N 0.365 120.227 119.950 -0.147 0.000 2.433 104 F HA 0.211 4.737 4.527 -0.001 0.000 0.288 104 F C 1.721 177.378 175.800 -0.237 0.000 0.996 104 F CA -0.537 57.329 58.000 -0.224 0.000 1.104 104 F CB 0.443 39.159 39.000 -0.474 0.000 1.946 104 F HN 0.426 nan 8.300 nan 0.000 0.583 105 D N -1.543 118.788 120.400 -0.115 0.000 2.271 105 D HA 0.012 4.651 4.640 -0.001 0.000 0.206 105 D C -0.456 175.551 176.300 -0.487 0.000 0.967 105 D CA 1.303 55.088 54.000 -0.358 0.000 0.867 105 D CB 0.207 40.688 40.800 -0.533 0.000 0.960 105 D HN 0.237 nan 8.370 nan 0.000 0.509 106 Y N -0.553 119.708 120.300 -0.064 0.000 2.602 106 Y HA 0.472 5.022 4.550 -0.000 0.000 0.342 106 Y C 1.090 176.962 175.900 -0.045 0.000 1.029 106 Y CA -0.701 57.361 58.100 -0.063 0.000 1.080 106 Y CB 2.210 40.615 38.460 -0.092 0.000 1.284 106 Y HN 0.029 nan 8.280 nan 0.000 0.485 107 G N 0.587 109.479 108.800 0.153 0.000 2.760 107 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.246 107 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.246 107 G C -0.397 174.534 174.900 0.052 0.000 1.359 107 G CA -0.600 44.548 45.100 0.079 0.000 0.861 107 G HN 0.995 nan 8.290 nan 0.000 0.541 108 T N -1.478 113.102 114.554 0.044 0.000 2.882 108 T HA 0.658 5.008 4.350 -0.001 0.000 0.287 108 T C 0.902 175.596 174.700 -0.009 0.000 1.014 108 T CA 0.488 62.606 62.100 0.031 0.000 1.049 108 T CB 1.342 70.242 68.868 0.052 0.000 1.001 108 T HN 1.386 nan 8.240 nan 0.000 0.525 109 S N 0.927 116.582 115.700 -0.074 0.000 2.579 109 S HA 0.330 4.799 4.470 -0.001 0.000 0.275 109 S C 0.133 174.523 174.600 -0.351 0.000 1.345 109 S CA -0.544 57.488 58.200 -0.281 0.000 1.031 109 S CB -0.178 62.744 63.200 -0.464 0.000 0.892 109 S HN 0.566 nan 8.310 nan 0.000 0.529 110 I N 1.942 122.238 120.570 -0.456 0.000 2.392 110 I HA 0.338 4.508 4.170 -0.001 0.000 0.295 110 I C -0.757 174.969 176.117 -0.651 0.000 0.985 110 I CA -0.190 60.868 61.300 -0.402 0.000 1.221 110 I CB 0.538 38.310 38.000 -0.380 0.000 1.366 110 I HN 0.475 nan 8.210 nan 0.000 0.467 111 Y N 5.334 125.576 120.300 -0.096 0.000 2.352 111 Y HA 0.475 5.025 4.550 -0.000 0.000 0.339 111 Y C -0.846 175.060 175.900 0.009 0.000 0.992 111 Y CA -0.647 57.432 58.100 -0.035 0.000 1.100 111 Y CB 1.412 39.846 38.460 -0.043 0.000 1.192 111 Y HN 0.434 nan 8.280 nan 0.000 0.458 112 Y N 4.341 124.677 120.300 0.060 0.000 2.338 112 Y HA 0.277 4.827 4.550 -0.000 0.000 0.328 112 Y C -0.173 175.821 175.900 0.157 0.000 0.965 112 Y CA -1.070 57.071 58.100 0.068 0.000 1.208 112 Y CB 0.732 39.211 38.460 0.032 0.000 1.132 112 Y HN 0.696 nan 8.280 nan 0.000 0.469 113 N N 5.903 124.481 118.700 -0.203 0.000 2.454 113 N HA -0.016 4.724 4.740 -0.001 0.000 0.260 113 N C -0.649 174.763 175.510 -0.162 0.000 1.218 113 N CA 0.110 53.065 53.050 -0.157 0.000 0.904 113 N CB 0.634 39.021 38.487 -0.166 0.000 1.065 113 N HN 0.702 nan 8.380 nan 0.000 0.462 114 K N 3.166 123.556 120.400 -0.016 0.000 2.448 114 K HA -0.007 4.312 4.320 -0.001 0.000 0.278 114 K C 0.963 177.604 176.600 0.068 0.000 1.009 114 K CA 0.327 56.671 56.287 0.094 0.000 0.995 114 K CB 1.088 33.587 32.500 -0.002 0.000 0.917 114 K HN 0.576 nan 8.250 nan 0.000 0.481 115 R N 1.735 122.337 120.500 0.171 0.000 2.250 115 R HA 0.240 4.579 4.340 -0.001 0.000 0.194 115 R C 0.364 176.746 176.300 0.137 0.000 0.927 115 R CA 0.298 56.478 56.100 0.133 0.000 1.052 115 R CB 0.444 30.854 30.300 0.183 0.000 1.055 115 R HN 0.466 nan 8.270 nan 0.000 0.537 116 I N 2.801 123.478 120.570 0.178 0.000 2.418 116 I HA 0.140 4.310 4.170 -0.001 0.000 0.287 116 I C -0.201 175.997 176.117 0.135 0.000 1.008 116 I CA -0.767 60.620 61.300 0.146 0.000 1.104 116 I CB 1.918 40.016 38.000 0.162 0.000 1.264 116 I HN -0.042 nan 8.210 nan 0.000 0.438 117 K N 6.376 126.831 120.400 0.092 0.000 2.187 117 K HA 0.454 4.774 4.320 -0.001 0.000 0.242 117 K C -0.674 175.974 176.600 0.079 0.000 1.179 117 K CA -0.223 56.109 56.287 0.074 0.000 1.097 117 K CB 0.366 32.892 32.500 0.043 0.000 1.634 117 K HN 0.571 nan 8.250 nan 0.000 0.335 118 E N 1.452 121.718 120.200 0.111 0.000 2.383 118 E HA 0.266 4.615 4.350 -0.001 0.000 0.275 118 E C -1.010 175.683 176.600 0.154 0.000 0.918 118 E CA -1.226 55.243 56.400 0.115 0.000 0.764 118 E CB 1.475 31.244 29.700 0.116 0.000 1.252 118 E HN 0.403 nan 8.360 nan 0.000 0.449 119 N N 0.396 119.183 118.700 0.146 0.000 2.445 119 N HA 0.375 5.115 4.740 -0.001 0.000 0.264 119 N C -0.755 174.899 175.510 0.239 0.000 1.227 119 N CA -0.218 52.950 53.050 0.196 0.000 0.963 119 N CB 1.026 39.603 38.487 0.150 0.000 1.188 119 N HN 0.498 nan 8.380 nan 0.000 0.491 120 A N -0.137 122.885 122.820 0.337 0.000 2.309 120 A HA 0.609 4.928 4.320 -0.001 0.000 0.298 120 A C 0.570 178.284 177.584 0.217 0.000 1.165 120 A CA -0.288 51.930 52.037 0.301 0.000 0.821 120 A CB 0.462 19.705 19.000 0.405 0.000 1.102 120 A HN 0.713 nan 8.150 nan 0.000 0.500 121 A N 1.229 124.125 122.820 0.128 0.000 2.324 121 A HA 0.668 4.987 4.320 -0.001 0.000 0.220 121 A C 0.782 178.374 177.584 0.013 0.000 1.209 121 A CA 0.970 53.055 52.037 0.080 0.000 0.918 121 A CB -0.061 18.980 19.000 0.069 0.000 0.959 121 A HN 2.175 nan 8.150 nan 0.000 0.507 122 A N -0.577 122.224 122.820 -0.031 0.000 2.612 122 A HA 0.700 5.020 4.320 -0.001 0.000 0.293 122 A C -1.473 175.964 177.584 -0.246 0.000 1.075 122 A CA -0.403 51.561 52.037 -0.122 0.000 0.680 122 A CB 0.687 19.650 19.000 -0.062 0.000 1.279 122 A HN 0.245 nan 8.150 nan 0.000 0.411 123 I N 0.957 121.322 120.570 -0.341 0.000 2.436 123 I HA 0.641 4.810 4.170 -0.001 0.000 0.289 123 I C 0.368 176.362 176.117 -0.204 0.000 1.010 123 I CA -0.521 60.488 61.300 -0.485 0.000 1.098 123 I CB 1.994 39.536 38.000 -0.763 0.000 1.266 123 I HN 0.832 nan 8.210 nan 0.000 0.434 124 A N 5.477 128.236 122.820 -0.101 0.000 2.354 124 A HA 0.824 5.143 4.320 -0.001 0.000 0.321 124 A C -1.762 175.895 177.584 0.122 0.000 1.125 124 A CA -0.433 51.622 52.037 0.030 0.000 0.799 124 A CB 1.655 20.672 19.000 0.029 0.000 1.293 124 A HN 0.611 nan 8.150 nan 0.000 0.452 125 Y N 1.371 121.618 120.300 -0.087 0.000 2.361 125 Y HA 0.578 5.127 4.550 -0.002 0.000 0.328 125 Y C -1.084 174.684 175.900 -0.221 0.000 1.044 125 Y CA -1.695 56.235 58.100 -0.283 0.000 1.085 125 Y CB 1.617 39.983 38.460 -0.157 0.000 1.194 125 Y HN 0.873 nan 8.280 nan 0.000 0.438 126 N N 4.145 122.730 118.700 -0.193 0.000 2.287 126 N HA 0.855 5.594 4.740 -0.001 0.000 0.289 126 N C -2.136 173.222 175.510 -0.253 0.000 1.066 126 N CA -0.117 52.794 53.050 -0.232 0.000 0.841 126 N CB 2.020 40.454 38.487 -0.089 0.000 1.599 126 N HN 0.896 nan 8.380 nan 0.000 0.476 127 A N 2.161 124.817 122.820 -0.272 0.000 2.573 127 A HA 0.276 4.596 4.320 -0.001 0.000 0.299 127 A C -0.073 177.398 177.584 -0.188 0.000 1.060 127 A CA -0.590 51.316 52.037 -0.218 0.000 0.736 127 A CB 0.951 19.808 19.000 -0.238 0.000 1.280 127 A HN 0.780 nan 8.150 nan 0.000 0.401 128 E N 0.459 120.573 120.200 -0.143 0.000 2.152 128 E HA -0.101 4.248 4.350 -0.001 0.000 0.192 128 E C 0.131 176.656 176.600 -0.125 0.000 0.983 128 E CA 1.127 57.455 56.400 -0.120 0.000 0.818 128 E CB 0.177 29.819 29.700 -0.096 0.000 0.758 128 E HN 0.505 nan 8.360 nan 0.000 0.467 129 N N 0.338 118.952 118.700 -0.143 0.000 2.722 129 N HA 0.008 4.747 4.740 -0.001 0.000 0.242 129 N C -1.569 173.831 175.510 -0.183 0.000 1.398 129 N CA -0.051 52.912 53.050 -0.145 0.000 0.755 129 N CB 1.055 39.462 38.487 -0.132 0.000 1.268 129 N HN -0.169 nan 8.380 nan 0.000 0.522 130 S N 1.470 117.063 115.700 -0.179 0.000 2.560 130 S HA 0.173 4.642 4.470 -0.001 0.000 0.284 130 S C 1.612 176.037 174.600 -0.293 0.000 1.327 130 S CA -0.304 57.777 58.200 -0.198 0.000 1.055 130 S CB 0.419 63.569 63.200 -0.084 0.000 0.868 130 S HN 0.533 nan 8.310 nan 0.000 0.506 131 L N 3.751 124.663 121.223 -0.519 0.000 2.275 131 L HA 0.067 4.407 4.340 -0.001 0.000 0.215 131 L C 0.107 176.591 176.870 -0.643 0.000 1.119 131 L CA 0.826 55.184 54.840 -0.802 0.000 0.790 131 L CB -0.224 41.103 42.059 -1.220 0.000 0.919 131 L HN 0.578 nan 8.230 nan 0.000 0.443 132 F N -1.938 118.012 119.950 0.000 0.000 2.613 132 F HA 0.338 4.864 4.527 -0.001 0.000 0.342 132 F C 0.974 176.840 175.800 0.109 0.000 1.066 132 F CA -1.336 56.707 58.000 0.072 0.000 1.002 132 F CB 1.045 40.111 39.000 0.110 0.000 1.319 132 F HN -0.275 nan 8.300 nan 0.000 0.495 133 S N -0.202 115.692 115.700 0.323 0.000 2.600 133 S HA 0.329 4.799 4.470 -0.001 0.000 0.265 133 S C -0.344 174.398 174.600 0.237 0.000 1.325 133 S CA -0.653 57.662 58.200 0.192 0.000 1.002 133 S CB 1.384 64.654 63.200 0.116 0.000 0.921 133 S HN 0.570 nan 8.310 nan 0.000 0.554 134 S N 2.268 118.045 115.700 0.127 0.000 2.659 134 S HA 0.580 5.050 4.470 -0.001 0.000 0.312 134 S C -2.385 172.158 174.600 -0.096 0.000 1.114 134 S CA -1.370 56.881 58.200 0.085 0.000 1.063 134 S CB 0.545 63.803 63.200 0.097 0.000 0.996 134 S HN 0.773 nan 8.310 nan 0.000 0.478 135 P HA 0.397 nan 4.420 nan 0.000 0.279 135 P C -0.428 176.826 177.300 -0.077 0.000 1.282 135 P CA -0.568 62.266 63.100 -0.443 0.000 0.788 135 P CB 0.516 31.605 31.700 -1.018 0.000 1.139 136 V N -3.535 116.382 119.914 0.004 0.000 2.716 136 V HA 0.468 4.587 4.120 -0.001 0.000 0.304 136 V C 0.195 176.286 176.094 -0.005 0.000 1.053 136 V CA -0.501 61.781 62.300 -0.030 0.000 0.984 136 V CB 0.724 32.465 31.823 -0.136 0.000 1.021 136 V HN 0.493 nan 8.190 nan 0.000 0.467 137 T N 3.276 117.829 114.554 -0.002 0.000 2.832 137 T HA 0.544 4.894 4.350 -0.001 0.000 0.296 137 T C -0.254 174.410 174.700 -0.060 0.000 0.968 137 T CA -0.062 62.041 62.100 0.004 0.000 1.107 137 T CB 0.944 69.822 68.868 0.016 0.000 0.916 137 T HN 0.727 nan 8.240 nan 0.000 0.517 138 V N 4.579 124.463 119.914 -0.050 0.000 2.443 138 V HA 0.345 4.465 4.120 -0.001 0.000 0.293 138 V C -0.434 175.685 176.094 0.041 0.000 1.021 138 V CA -1.007 61.280 62.300 -0.022 0.000 0.848 138 V CB 1.860 33.663 31.823 -0.034 0.000 0.998 138 V HN 0.826 nan 8.190 nan 0.000 0.424 139 D N 3.598 124.014 120.400 0.026 0.000 2.280 139 D HA 0.490 5.130 4.640 -0.001 0.000 0.236 139 D C -0.732 175.597 176.300 0.049 0.000 1.082 139 D CA -0.067 53.931 54.000 -0.003 0.000 0.834 139 D CB 2.696 43.486 40.800 -0.016 0.000 1.100 139 D HN 0.285 nan 8.370 nan 0.000 0.486 140 V N 4.153 124.091 119.914 0.040 0.000 2.448 140 V HA 0.252 4.372 4.120 -0.001 0.000 0.295 140 V C 0.000 176.081 176.094 -0.021 0.000 1.025 140 V CA -0.709 61.694 62.300 0.171 0.000 0.859 140 V CB 1.768 33.790 31.823 0.332 0.000 0.988 140 V HN 0.497 nan 8.190 nan 0.000 0.431 141 H N 2.917 122.070 119.070 0.138 0.000 2.569 141 H HA 0.352 4.908 4.556 0.001 0.000 0.357 141 H C 0.934 176.269 175.328 0.013 0.000 1.153 141 H CA -0.165 55.919 56.048 0.059 0.000 1.193 141 H CB 2.466 32.244 29.762 0.028 0.000 1.602 141 H HN 0.736 nan 8.280 nan 0.000 0.523 142 G N 1.885 110.749 108.800 0.107 0.000 2.623 142 G HA2 0.126 4.086 3.960 -0.001 0.000 0.214 142 G HA3 0.126 4.086 3.960 -0.001 0.000 0.214 142 G C 0.442 175.333 174.900 -0.016 0.000 1.138 142 G CA 0.340 45.451 45.100 0.018 0.000 0.794 142 G HN 0.524 nan 8.290 nan 0.000 0.535 143 L N -3.491 117.747 121.223 0.025 0.000 2.622 143 L HA 0.567 4.907 4.340 -0.001 0.000 0.258 143 L C -0.773 176.076 176.870 -0.035 0.000 0.996 143 L CA -1.293 53.534 54.840 -0.022 0.000 0.858 143 L CB 1.520 43.567 42.059 -0.020 0.000 1.449 143 L HN -0.227 nan 8.230 nan 0.000 0.411 144 L N 3.449 124.623 121.223 -0.081 0.000 2.559 144 L HA 0.233 4.572 4.340 -0.001 0.000 0.274 144 L C -1.718 175.081 176.870 -0.118 0.000 1.205 144 L CA -0.852 53.909 54.840 -0.132 0.000 0.907 144 L CB 0.718 42.724 42.059 -0.089 0.000 1.153 144 L HN 0.631 nan 8.230 nan 0.000 0.490 145 P HA 0.315 nan 4.420 nan 0.000 0.276 145 P C -2.616 174.645 177.300 -0.065 0.000 1.261 145 P CA -1.483 61.560 63.100 -0.095 0.000 0.800 145 P CB -0.262 31.365 31.700 -0.122 0.000 1.066 146 P HA 0.141 nan 4.420 nan 0.000 0.266 146 P C -0.517 176.766 177.300 -0.029 0.000 1.195 146 P CA 0.487 63.573 63.100 -0.023 0.000 0.768 146 P CB 0.219 31.914 31.700 -0.009 0.000 0.838 147 L N 4.752 125.959 121.223 -0.027 0.000 2.295 147 L HA 0.450 4.789 4.340 -0.001 0.000 0.285 147 L C -1.483 175.377 176.870 -0.017 0.000 1.035 147 L CA -2.042 52.782 54.840 -0.027 0.000 0.806 147 L CB 0.700 42.742 42.059 -0.028 0.000 1.214 147 L HN 0.338 nan 8.230 nan 0.000 0.426 148 P HA 0.278 nan 4.420 nan 0.000 0.270 148 P C -2.525 174.769 177.300 -0.010 0.000 1.223 148 P CA -0.898 62.197 63.100 -0.010 0.000 0.785 148 P CB -0.433 31.262 31.700 -0.008 0.000 0.923 149 P HA 0.146 nan 4.420 nan 0.000 0.271 149 P C -0.959 176.337 177.300 -0.006 0.000 1.233 149 P CA -0.331 62.766 63.100 -0.006 0.000 0.789 149 P CB 0.170 31.868 31.700 -0.004 0.000 0.951 150 A N 0.000 122.817 122.820 -0.005 0.000 2.254 150 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 150 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 150 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486