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_C 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 0.000 176.105 176.300 -0.324 0.000 1.140 1 M CA 0.000 55.147 55.300 -0.255 0.000 0.988 1 M CB 0.000 32.474 32.600 -0.210 0.000 1.302 2 L N 5.772 126.748 121.223 -0.411 0.000 2.275 2 L HA 0.759 5.098 4.340 -0.002 0.000 0.288 2 L C -1.957 174.569 176.870 -0.574 0.000 1.046 2 L CA 0.203 54.824 54.840 -0.365 0.000 0.805 2 L CB 0.677 42.560 42.059 -0.293 0.000 1.193 2 L HN 0.699 nan 8.230 nan 0.000 0.426 3 Y N 2.849 123.020 120.300 -0.215 0.000 2.485 3 Y HA 0.482 5.030 4.550 -0.003 0.000 0.345 3 Y C -0.550 175.189 175.900 -0.268 0.000 0.998 3 Y CA -0.562 57.428 58.100 -0.183 0.000 1.059 3 Y CB 1.585 40.001 38.460 -0.073 0.000 1.234 3 Y HN 0.563 nan 8.280 nan 0.000 0.461 4 H N 2.452 121.627 119.070 0.175 0.000 2.623 4 H HA 0.366 4.921 4.556 -0.002 0.000 0.299 4 H C -1.194 174.184 175.328 0.084 0.000 1.052 4 H CA -0.751 55.324 56.048 0.044 0.000 1.231 4 H CB 1.122 30.886 29.762 0.003 0.000 1.389 4 H HN 0.336 nan 8.280 nan 0.000 0.469 5 L N 5.018 126.323 121.223 0.138 0.000 2.255 5 L HA 0.348 4.686 4.340 -0.002 0.000 0.289 5 L C -1.390 175.623 176.870 0.238 0.000 1.046 5 L CA -0.254 54.711 54.840 0.208 0.000 0.816 5 L CB -0.547 41.604 42.059 0.154 0.000 1.197 5 L HN 0.367 nan 8.230 nan 0.000 0.427 6 F N 3.683 123.780 119.950 0.245 0.000 2.371 6 F HA 0.348 4.874 4.527 -0.002 0.000 0.329 6 F C 0.651 176.477 175.800 0.044 0.000 1.107 6 F CA -0.126 57.977 58.000 0.173 0.000 1.137 6 F CB 1.270 40.312 39.000 0.071 0.000 1.214 6 F HN 0.237 nan 8.300 nan 0.000 0.536 7 V N 4.316 124.183 119.914 -0.079 0.000 2.763 7 V HA 0.013 4.132 4.120 -0.002 0.000 0.306 7 V C 0.191 176.109 176.094 -0.294 0.000 1.059 7 V CA -0.380 61.513 62.300 -0.678 0.000 1.138 7 V CB 0.108 31.513 31.823 -0.697 0.000 0.940 7 V HN 0.891 nan 8.190 nan 0.000 0.489 8 N N 3.872 122.372 118.700 -0.334 0.000 2.727 8 N HA -0.206 4.533 4.740 -0.002 0.000 0.249 8 N C -0.353 175.119 175.510 -0.063 0.000 1.048 8 N CA 1.526 54.481 53.050 -0.158 0.000 0.714 8 N CB -1.277 37.128 38.487 -0.136 0.000 0.959 8 N HN 0.927 nan 8.380 nan 0.000 0.544 9 N N -0.712 117.979 118.700 -0.014 0.000 3.344 9 N HA 0.439 5.177 4.740 -0.002 0.000 0.296 9 N C -1.590 173.968 175.510 0.080 0.000 1.571 9 N CA -0.624 52.455 53.050 0.049 0.000 0.844 9 N CB 1.217 39.769 38.487 0.108 0.000 1.718 9 N HN 0.230 nan 8.380 nan 0.000 0.589 10 Q N -0.649 119.201 119.800 0.085 0.000 2.565 10 Q HA 0.622 4.960 4.340 -0.002 0.000 0.294 10 Q C -1.681 174.356 176.000 0.062 0.000 1.005 10 Q CA -0.995 54.843 55.803 0.060 0.000 0.771 10 Q CB 2.035 30.781 28.738 0.014 0.000 1.486 10 Q HN 0.315 nan 8.270 nan 0.000 0.422 11 V N -1.785 118.123 119.914 -0.010 0.000 2.540 11 V HA 0.621 4.740 4.120 -0.002 0.000 0.302 11 V C -0.715 175.316 176.094 -0.105 0.000 1.035 11 V CA -0.874 61.408 62.300 -0.031 0.000 0.873 11 V CB 1.495 33.266 31.823 -0.086 0.000 0.992 11 V HN 0.860 nan 8.190 nan 0.000 0.428 12 K N 4.866 125.253 120.400 -0.021 0.000 2.285 12 K HA 0.539 4.858 4.320 -0.002 0.000 0.286 12 K C -0.559 176.040 176.600 -0.002 0.000 1.072 12 K CA -0.612 55.668 56.287 -0.012 0.000 0.913 12 K CB 0.752 33.275 32.500 0.038 0.000 1.067 12 K HN 0.843 nan 8.250 nan 0.000 0.479 13 L N 4.346 125.531 121.223 -0.063 0.000 2.426 13 L HA 0.007 4.345 4.340 -0.002 0.000 0.271 13 L C 1.595 178.559 176.870 0.157 0.000 1.169 13 L CA -0.539 54.298 54.840 -0.005 0.000 0.836 13 L CB 0.847 42.897 42.059 -0.015 0.000 1.112 13 L HN 0.700 nan 8.230 nan 0.000 0.465 14 Q N 1.468 121.434 119.800 0.276 0.000 2.167 14 Q HA -0.012 4.327 4.340 -0.002 0.000 0.202 14 Q C -0.182 175.894 176.000 0.128 0.000 0.970 14 Q CA 1.153 57.062 55.803 0.177 0.000 0.855 14 Q CB -0.101 28.726 28.738 0.149 0.000 0.911 14 Q HN 0.683 nan 8.270 nan 0.000 0.438 15 N N 0.080 118.867 118.700 0.144 0.000 2.357 15 N HA 0.166 4.904 4.740 -0.002 0.000 0.284 15 N C -1.515 174.076 175.510 0.135 0.000 1.236 15 N CA -0.722 52.396 53.050 0.114 0.000 0.774 15 N CB 1.304 39.849 38.487 0.096 0.000 1.534 15 N HN -0.222 nan 8.380 nan 0.000 0.478 16 D N 0.582 121.052 120.400 0.117 0.000 2.488 16 D HA -0.004 4.635 4.640 -0.002 0.000 0.238 16 D C -0.878 175.538 176.300 0.193 0.000 1.138 16 D CA 0.424 54.513 54.000 0.148 0.000 0.873 16 D CB 0.256 41.122 40.800 0.109 0.000 1.183 16 D HN 0.259 nan 8.370 nan 0.000 0.458 17 F N 3.392 123.414 119.950 0.119 0.000 2.444 17 F HA 0.197 4.723 4.527 -0.002 0.000 0.360 17 F C 0.709 176.599 175.800 0.149 0.000 1.106 17 F CA -0.112 57.981 58.000 0.156 0.000 1.170 17 F CB 0.134 39.279 39.000 0.240 0.000 1.113 17 F HN 0.240 nan 8.300 nan 0.000 0.521 18 K N 5.569 125.848 120.400 -0.203 0.000 2.367 18 K HA 0.643 4.961 4.320 -0.002 0.000 0.272 18 K C -3.236 173.220 176.600 -0.240 0.000 1.046 18 K CA -2.345 53.877 56.287 -0.108 0.000 0.895 18 K CB 1.150 33.629 32.500 -0.035 0.000 1.512 18 K HN 0.100 nan 8.250 nan 0.000 0.433 19 P HA -0.028 nan 4.420 nan 0.000 0.264 19 P C -0.608 176.576 177.300 -0.193 0.000 1.183 19 P CA 0.764 63.756 63.100 -0.181 0.000 0.763 19 P CB 0.295 31.926 31.700 -0.114 0.000 0.807 20 E N -1.291 118.773 120.200 -0.227 0.000 4.201 20 E HA -0.132 4.216 4.350 -0.002 0.000 0.387 20 E C -0.050 176.401 176.600 -0.249 0.000 0.566 20 E CA 0.873 57.152 56.400 -0.202 0.000 1.404 20 E CB -1.975 27.652 29.700 -0.121 0.000 1.860 20 E HN 0.443 nan 8.360 nan 0.000 0.379 21 S N 0.564 116.022 115.700 -0.403 0.000 2.572 21 S HA 0.373 4.841 4.470 -0.002 0.000 0.279 21 S C 0.322 174.694 174.600 -0.379 0.000 1.341 21 S CA -0.068 57.815 58.200 -0.528 0.000 1.043 21 S CB 1.621 64.107 63.200 -1.190 0.000 0.887 21 S HN 0.136 nan 8.310 nan 0.000 0.516 22 V N 1.800 121.709 119.914 -0.009 0.000 2.577 22 V HA 0.701 4.820 4.120 -0.002 0.000 0.303 22 V C -0.250 176.137 176.094 0.489 0.000 1.042 22 V CA -0.813 61.612 62.300 0.208 0.000 0.872 22 V CB 1.558 33.414 31.823 0.054 0.000 0.998 22 V HN 0.943 nan 8.190 nan 0.000 0.423 23 A N 3.727 126.849 122.820 0.503 0.000 2.291 23 A HA 0.872 5.190 4.320 -0.002 0.000 0.311 23 A C 0.084 177.758 177.584 0.149 0.000 1.224 23 A CA -0.315 51.919 52.037 0.329 0.000 0.821 23 A CB 1.065 20.187 19.000 0.204 0.000 1.172 23 A HN 1.326 nan 8.150 nan 0.000 0.494 24 A N 3.830 126.726 122.820 0.127 0.000 2.280 24 A HA 0.639 4.958 4.320 -0.002 0.000 0.320 24 A C -0.301 177.261 177.584 -0.037 0.000 1.366 24 A CA -0.265 51.793 52.037 0.036 0.000 0.938 24 A CB -0.301 18.743 19.000 0.073 0.000 1.157 24 A HN 0.743 nan 8.150 nan 0.000 0.536 25 I N 2.808 123.299 120.570 -0.131 0.000 2.331 25 I HA 0.392 4.560 4.170 -0.002 0.000 0.292 25 I C 0.350 176.332 176.117 -0.224 0.000 0.998 25 I CA -0.107 61.052 61.300 -0.236 0.000 1.267 25 I CB 1.134 38.855 38.000 -0.465 0.000 1.386 25 I HN 0.618 nan 8.210 nan 0.000 0.476 26 R N 3.927 124.319 120.500 -0.180 0.000 2.575 26 R HA 0.482 4.820 4.340 -0.002 0.000 0.293 26 R C -0.989 175.230 176.300 -0.134 0.000 0.983 26 R CA -0.672 55.340 56.100 -0.147 0.000 0.887 26 R CB 2.387 32.645 30.300 -0.071 0.000 1.184 26 R HN 0.578 nan 8.270 nan 0.000 0.445 27 S N 0.253 115.867 115.700 -0.143 0.000 2.525 27 S HA 0.142 4.611 4.470 -0.002 0.000 0.290 27 S C 1.007 175.624 174.600 0.028 0.000 1.152 27 S CA -0.612 57.559 58.200 -0.047 0.000 1.072 27 S CB 1.252 64.431 63.200 -0.034 0.000 1.027 27 S HN 0.683 nan 8.310 nan 0.000 0.500 28 S N 2.870 118.603 115.700 0.055 0.000 2.603 28 S HA 0.510 4.979 4.470 -0.002 0.000 0.220 28 S C 0.474 175.130 174.600 0.093 0.000 0.967 28 S CA 0.076 58.311 58.200 0.058 0.000 0.920 28 S CB -0.191 63.031 63.200 0.038 0.000 0.773 28 S HN 1.026 nan 8.310 nan 0.000 0.529 29 A N 0.601 123.509 122.820 0.146 0.000 2.594 29 A HA 0.757 5.076 4.320 -0.002 0.000 0.291 29 A C -1.803 175.973 177.584 0.321 0.000 1.105 29 A CA -0.750 51.397 52.037 0.182 0.000 0.694 29 A CB 1.078 20.152 19.000 0.124 0.000 1.291 29 A HN 0.388 nan 8.150 nan 0.000 0.410 30 F N 1.630 121.650 119.950 0.116 0.000 2.536 30 F HA 0.521 5.047 4.527 -0.002 0.000 0.322 30 F C -1.013 174.817 175.800 0.050 0.000 1.144 30 F CA -1.112 56.959 58.000 0.119 0.000 0.924 30 F CB 1.860 40.941 39.000 0.136 0.000 1.181 30 F HN 0.469 nan 8.300 nan 0.000 0.438 31 N N 4.224 122.565 118.700 -0.599 0.000 2.699 31 N HA 0.077 4.815 4.740 -0.002 0.000 0.232 31 N C 0.802 175.837 175.510 -0.792 0.000 1.027 31 N CA 0.170 52.918 53.050 -0.504 0.000 0.920 31 N CB 1.521 39.824 38.487 -0.308 0.000 1.148 31 N HN 0.689 nan 8.380 nan 0.000 0.509 32 S N 1.394 116.703 115.700 -0.652 0.000 2.469 32 S HA -0.094 4.375 4.470 -0.002 0.000 0.238 32 S C 1.111 175.564 174.600 -0.244 0.000 0.998 32 S CA 0.861 58.783 58.200 -0.463 0.000 0.957 32 S CB -0.010 63.181 63.200 -0.015 0.000 0.764 32 S HN 0.386 nan 8.310 nan 0.000 0.514 33 K N 1.506 121.773 120.400 -0.221 0.000 2.417 33 K HA 0.245 4.563 4.320 -0.002 0.000 0.196 33 K C 1.075 177.562 176.600 -0.188 0.000 1.023 33 K CA 0.062 56.257 56.287 -0.153 0.000 1.122 33 K CB 0.162 32.597 32.500 -0.108 0.000 0.850 33 K HN 0.462 nan 8.250 nan 0.000 0.521 34 G N 0.478 109.114 108.800 -0.274 0.000 2.667 34 G HA2 0.314 4.273 3.960 -0.002 0.000 0.250 34 G HA3 0.314 4.273 3.960 -0.002 0.000 0.250 34 G C 0.223 174.972 174.900 -0.251 0.000 1.212 34 G CA -0.376 44.558 45.100 -0.277 0.000 0.874 34 G HN 0.228 nan 8.290 nan 0.000 0.561 35 G N -1.423 107.238 108.800 -0.232 0.000 2.828 35 G HA2 0.501 4.460 3.960 -0.002 0.000 0.244 35 G HA3 0.501 4.460 3.960 -0.002 0.000 0.244 35 G C -0.038 174.719 174.900 -0.238 0.000 1.365 35 G CA -0.371 44.602 45.100 -0.213 0.000 1.041 35 G HN 0.669 nan 8.290 nan 0.000 0.560 36 T N 1.116 115.549 114.554 -0.201 0.000 2.871 36 T HA 0.382 4.730 4.350 -0.002 0.000 0.296 36 T C -0.126 174.466 174.700 -0.180 0.000 0.998 36 T CA 0.727 62.711 62.100 -0.192 0.000 1.162 36 T CB 0.239 69.019 68.868 -0.147 0.000 0.947 36 T HN 0.389 nan 8.240 nan 0.000 0.536 37 T N 3.551 117.998 114.554 -0.178 0.000 2.841 37 T HA 0.531 4.879 4.350 -0.002 0.000 0.285 37 T C -0.514 174.118 174.700 -0.113 0.000 0.991 37 T CA -0.568 61.443 62.100 -0.149 0.000 0.966 37 T CB 1.373 70.132 68.868 -0.182 0.000 0.962 37 T HN 0.331 nan 8.240 nan 0.000 0.438 38 V N 3.924 123.735 119.914 -0.172 0.000 2.604 38 V HA 0.626 4.745 4.120 -0.002 0.000 0.305 38 V C -1.153 174.755 176.094 -0.310 0.000 1.043 38 V CA -0.850 61.350 62.300 -0.167 0.000 0.888 38 V CB 1.530 33.316 31.823 -0.062 0.000 0.995 38 V HN 0.827 nan 8.190 nan 0.000 0.429 39 F N 3.153 123.126 119.950 0.038 0.000 2.507 39 F HA 0.587 5.113 4.527 -0.002 0.000 0.325 39 F C 0.320 176.153 175.800 0.054 0.000 1.116 39 F CA -0.585 57.439 58.000 0.040 0.000 0.930 39 F CB 1.909 40.916 39.000 0.012 0.000 1.146 39 F HN 0.372 nan 8.300 nan 0.000 0.447 40 N N 2.661 121.483 118.700 0.202 0.000 2.284 40 N HA 0.392 5.131 4.740 -0.002 0.000 0.300 40 N C -1.460 174.079 175.510 0.049 0.000 1.047 40 N CA -0.561 52.617 53.050 0.213 0.000 0.821 40 N CB 1.717 40.335 38.487 0.218 0.000 1.337 40 N HN 0.275 nan 8.380 nan 0.000 0.482 41 F N 1.846 121.783 119.950 -0.023 0.000 2.391 41 F HA 0.447 4.972 4.527 -0.002 0.000 0.359 41 F C 0.339 176.145 175.800 0.010 0.000 1.122 41 F CA -0.543 57.408 58.000 -0.081 0.000 1.120 41 F CB 0.666 39.534 39.000 -0.220 0.000 1.142 41 F HN 0.103 nan 8.300 nan 0.000 0.483 42 L N 3.038 124.327 121.223 0.110 0.000 2.334 42 L HA 0.557 4.896 4.340 -0.002 0.000 0.276 42 L C 0.341 177.279 176.870 0.114 0.000 1.014 42 L CA -0.904 53.998 54.840 0.103 0.000 0.815 42 L CB 1.888 43.976 42.059 0.049 0.000 1.268 42 L HN 0.622 nan 8.230 nan 0.000 0.428 43 S N 1.291 117.061 115.700 0.117 0.000 2.634 43 S HA 0.392 4.860 4.470 -0.002 0.000 0.261 43 S C 1.218 175.863 174.600 0.074 0.000 1.271 43 S CA -0.045 58.220 58.200 0.110 0.000 0.985 43 S CB 1.420 64.684 63.200 0.107 0.000 0.968 43 S HN 0.715 nan 8.310 nan 0.000 0.568 44 A N 0.776 123.637 122.820 0.069 0.000 1.978 44 A HA 0.135 4.453 4.320 -0.002 0.000 0.220 44 A C 1.969 179.577 177.584 0.039 0.000 1.170 44 A CA 1.508 53.576 52.037 0.051 0.000 0.636 44 A CB -1.581 17.449 19.000 0.050 0.000 0.810 44 A HN 1.202 nan 8.150 nan 0.000 0.448 45 G N -1.615 107.209 108.800 0.040 0.000 3.181 45 G HA2 0.329 4.288 3.960 -0.002 0.000 0.219 45 G HA3 0.329 4.288 3.960 -0.002 0.000 0.219 45 G C 0.269 175.182 174.900 0.021 0.000 1.182 45 G CA 0.507 45.624 45.100 0.028 0.000 0.791 45 G HN 0.600 nan 8.290 nan 0.000 0.537 46 E N -0.711 119.505 120.200 0.027 0.000 3.070 46 E HA -0.157 4.191 4.350 -0.002 0.000 0.285 46 E C -0.421 176.185 176.600 0.010 0.000 0.972 46 E CA 0.081 56.492 56.400 0.018 0.000 0.915 46 E CB -1.338 28.364 29.700 0.004 0.000 1.466 46 E HN 0.421 nan 8.360 nan 0.000 0.432 47 N N 0.789 119.506 118.700 0.027 0.000 2.520 47 N HA 0.178 4.916 4.740 -0.002 0.000 0.273 47 N C 0.198 175.743 175.510 0.058 0.000 1.155 47 N CA 0.206 53.271 53.050 0.024 0.000 0.967 47 N CB 0.543 39.058 38.487 0.046 0.000 1.092 47 N HN 0.151 nan 8.380 nan 0.000 0.457 48 I N 3.549 124.141 120.570 0.037 0.000 2.278 48 I HA 0.035 4.203 4.170 -0.002 0.000 0.296 48 I C 1.524 177.755 176.117 0.191 0.000 1.121 48 I CA -0.195 61.173 61.300 0.114 0.000 1.267 48 I CB 0.301 38.354 38.000 0.088 0.000 1.447 48 I HN 0.357 nan 8.210 nan 0.000 0.509 49 L N 5.616 126.973 121.223 0.224 0.000 2.072 49 L HA 0.017 4.356 4.340 -0.002 0.000 0.205 49 L C 0.466 177.507 176.870 0.284 0.000 1.079 49 L CA 1.150 56.163 54.840 0.288 0.000 0.752 49 L CB -0.133 42.130 42.059 0.339 0.000 0.906 49 L HN 0.458 nan 8.230 nan 0.000 0.436 50 L N -0.639 120.674 121.223 0.149 0.000 2.482 50 L HA 0.394 4.732 4.340 -0.002 0.000 0.269 50 L C -0.977 175.986 176.870 0.155 0.000 0.967 50 L CA -0.414 54.399 54.840 -0.045 0.000 0.851 50 L CB 1.298 42.987 42.059 -0.616 0.000 1.242 50 L HN -0.009 nan 8.230 nan 0.000 0.404 51 H N 5.167 124.278 119.070 0.068 0.000 2.481 51 H HA 0.703 5.257 4.556 -0.003 0.000 0.333 51 H C -1.257 174.059 175.328 -0.021 0.000 1.066 51 H CA -0.469 55.648 56.048 0.117 0.000 1.209 51 H CB 1.124 31.025 29.762 0.232 0.000 1.445 51 H HN 0.592 nan 8.280 nan 0.000 0.488 52 I N 4.630 124.974 120.570 -0.378 0.000 2.420 52 I HA 0.167 4.335 4.170 -0.002 0.000 0.282 52 I C -0.313 175.485 176.117 -0.533 0.000 1.019 52 I CA -0.544 60.488 61.300 -0.446 0.000 1.130 52 I CB 1.491 39.465 38.000 -0.044 0.000 1.262 52 I HN 0.492 nan 8.210 nan 0.000 0.454 53 S N 7.777 123.084 115.700 -0.655 0.000 2.461 53 S HA 0.571 5.039 4.470 -0.002 0.000 0.322 53 S C -0.406 174.043 174.600 -0.250 0.000 1.063 53 S CA -0.496 57.446 58.200 -0.431 0.000 1.120 53 S CB 0.144 63.129 63.200 -0.359 0.000 0.968 53 S HN 0.445 nan 8.310 nan 0.000 0.467 54 I N 5.868 126.357 120.570 -0.135 0.000 2.301 54 I HA 0.392 4.561 4.170 -0.002 0.000 0.292 54 I C 0.408 176.404 176.117 -0.200 0.000 1.046 54 I CA -0.230 61.030 61.300 -0.067 0.000 1.282 54 I CB 0.723 38.792 38.000 0.116 0.000 1.409 54 I HN 0.431 nan 8.210 nan 0.000 0.484 55 R N 7.227 127.568 120.500 -0.265 0.000 2.363 55 R HA 0.281 4.620 4.340 -0.002 0.000 0.297 55 R C -2.107 173.893 176.300 -0.501 0.000 1.208 55 R CA -1.504 54.407 56.100 -0.316 0.000 1.121 55 R CB 1.100 31.286 30.300 -0.191 0.000 1.124 55 R HN 0.316 nan 8.270 nan 0.000 0.561 56 P HA -0.152 nan 4.420 nan 0.000 0.216 56 P C 1.425 178.544 177.300 -0.302 0.000 1.150 56 P CA 1.216 63.852 63.100 -0.773 0.000 0.837 56 P CB 0.321 31.697 31.700 -0.541 0.000 0.786 57 G N 0.222 108.887 108.800 -0.224 0.000 2.421 57 G HA2 -0.237 3.721 3.960 -0.002 0.000 0.216 57 G HA3 -0.237 3.721 3.960 -0.002 0.000 0.216 57 G C 1.353 176.201 174.900 -0.087 0.000 1.171 57 G CA 0.551 45.575 45.100 -0.125 0.000 0.775 57 G HN 0.305 nan 8.290 nan 0.000 0.543 58 E N -0.130 120.011 120.200 -0.097 0.000 2.478 58 E HA 0.038 4.387 4.350 -0.002 0.000 0.194 58 E C 0.799 177.384 176.600 -0.025 0.000 1.045 58 E CA 0.009 56.376 56.400 -0.054 0.000 0.868 58 E CB 0.124 29.791 29.700 -0.055 0.000 0.885 58 E HN 0.353 nan 8.360 nan 0.000 0.505 59 N N 0.593 119.271 118.700 -0.037 0.000 2.740 59 N HA -0.175 4.564 4.740 -0.002 0.000 0.248 59 N C -1.485 174.090 175.510 0.109 0.000 1.062 59 N CA 0.610 53.704 53.050 0.074 0.000 0.704 59 N CB -1.101 37.447 38.487 0.102 0.000 0.968 59 N HN 0.122 nan 8.380 nan 0.000 0.547 60 V N 0.266 120.210 119.914 0.050 0.000 3.114 60 V HA 0.714 4.833 4.120 -0.002 0.000 0.308 60 V C -0.637 175.478 176.094 0.035 0.000 1.168 60 V CA -0.936 61.403 62.300 0.065 0.000 1.015 60 V CB 1.996 33.836 31.823 0.029 0.000 1.050 60 V HN 0.165 nan 8.190 nan 0.000 0.433 61 I N 4.572 125.168 120.570 0.044 0.000 2.406 61 I HA 0.562 4.731 4.170 -0.002 0.000 0.290 61 I C -0.811 175.218 176.117 -0.146 0.000 0.999 61 I CA -0.881 60.374 61.300 -0.075 0.000 1.124 61 I CB 1.965 39.925 38.000 -0.067 0.000 1.289 61 I HN 0.287 nan 8.210 nan 0.000 0.441 62 V N 6.567 126.305 119.914 -0.294 0.000 2.459 62 V HA 0.455 4.574 4.120 -0.002 0.000 0.295 62 V C -0.607 175.248 176.094 -0.398 0.000 1.029 62 V CA -0.530 61.653 62.300 -0.195 0.000 0.874 62 V CB 1.552 33.299 31.823 -0.125 0.000 0.985 62 V HN 0.368 nan 8.190 nan 0.000 0.438 63 F N 3.696 123.666 119.950 0.034 0.000 2.469 63 F HA 0.693 5.218 4.527 -0.002 0.000 0.332 63 F C 0.410 176.264 175.800 0.089 0.000 1.103 63 F CA -0.317 57.657 58.000 -0.043 0.000 0.979 63 F CB 1.771 40.708 39.000 -0.105 0.000 1.137 63 F HN 0.471 nan 8.300 nan 0.000 0.463 64 N N -0.143 118.702 118.700 0.242 0.000 3.179 64 N HA 0.545 5.284 4.740 -0.002 0.000 0.250 64 N C -1.816 174.022 175.510 0.546 0.000 1.507 64 N CA -0.539 52.773 53.050 0.437 0.000 0.883 64 N CB 2.277 40.922 38.487 0.264 0.000 1.435 64 N HN 0.479 nan 8.380 nan 0.000 0.532 65 S N -0.433 115.660 115.700 0.655 0.000 2.588 65 S HA 0.832 5.301 4.470 -0.002 0.000 0.275 65 S C -1.207 173.597 174.600 0.339 0.000 1.130 65 S CA -0.839 57.669 58.200 0.513 0.000 0.855 65 S CB 2.484 65.951 63.200 0.445 0.000 1.116 65 S HN 0.721 nan 8.310 nan 0.000 0.472 66 R N 0.452 120.962 120.500 0.017 0.000 2.663 66 R HA 0.596 4.935 4.340 -0.002 0.000 0.267 66 R C -1.791 174.401 176.300 -0.181 0.000 1.038 66 R CA -0.938 55.023 56.100 -0.233 0.000 0.886 66 R CB 0.379 30.178 30.300 -0.835 0.000 1.249 66 R HN 0.478 nan 8.270 nan 0.000 0.463 67 L N 2.625 123.766 121.223 -0.136 0.000 2.464 67 L HA 0.212 4.550 4.340 -0.002 0.000 0.264 67 L C 1.926 178.710 176.870 -0.143 0.000 1.199 67 L CA -0.332 54.452 54.840 -0.092 0.000 0.818 67 L CB 0.582 42.609 42.059 -0.053 0.000 1.102 67 L HN 0.877 nan 8.230 nan 0.000 0.473 68 K N 1.347 121.692 120.400 -0.091 0.000 2.052 68 K HA -0.212 4.107 4.320 -0.002 0.000 0.215 68 K C 0.764 177.296 176.600 -0.113 0.000 1.053 68 K CA 2.085 58.317 56.287 -0.091 0.000 0.934 68 K CB 0.054 32.526 32.500 -0.047 0.000 0.717 68 K HN 0.622 nan 8.250 nan 0.000 0.450 69 N N 0.095 118.739 118.700 -0.093 0.000 2.328 69 N HA 0.135 4.873 4.740 -0.002 0.000 0.247 69 N C -0.197 175.253 175.510 -0.099 0.000 1.165 69 N CA 0.175 53.172 53.050 -0.088 0.000 0.873 69 N CB 1.417 39.872 38.487 -0.054 0.000 1.125 69 N HN 0.242 nan 8.380 nan 0.000 0.513 70 G N -0.550 108.166 108.800 -0.140 0.000 2.667 70 G HA2 0.702 4.661 3.960 -0.002 0.000 0.310 70 G HA3 0.702 4.661 3.960 -0.002 0.000 0.310 70 G C -0.721 174.057 174.900 -0.202 0.000 1.259 70 G CA -0.473 44.548 45.100 -0.132 0.000 1.019 70 G HN 0.152 nan 8.290 nan 0.000 0.496 71 A N -0.948 121.792 122.820 -0.134 0.000 2.302 71 A HA 0.608 4.927 4.320 -0.002 0.000 0.285 71 A C -0.551 176.963 177.584 -0.115 0.000 1.105 71 A CA -0.614 51.353 52.037 -0.116 0.000 0.816 71 A CB 0.264 19.265 19.000 0.000 0.000 1.067 71 A HN 0.599 nan 8.150 nan 0.000 0.489 72 W N 0.672 121.979 121.300 0.012 0.000 2.170 72 W HA 0.401 5.059 4.660 -0.003 0.000 0.342 72 W C 1.110 177.660 176.519 0.053 0.000 1.294 72 W CA 0.867 58.227 57.345 0.025 0.000 1.246 72 W CB 0.621 30.086 29.460 0.008 0.000 1.156 72 W HN 0.931 nan 8.180 nan 0.000 0.572 73 G N 2.128 111.157 108.800 0.380 0.000 2.543 73 G HA2 0.487 4.445 3.960 -0.002 0.000 0.267 73 G HA3 0.487 4.445 3.960 -0.002 0.000 0.267 73 G C -2.403 172.640 174.900 0.239 0.000 1.406 73 G CA -1.154 44.099 45.100 0.255 0.000 1.048 73 G HN 0.256 nan 8.290 nan 0.000 0.548 74 P HA 0.167 nan 4.420 nan 0.000 0.271 74 P C -0.527 176.888 177.300 0.192 0.000 1.216 74 P CA 0.134 63.328 63.100 0.156 0.000 0.776 74 P CB 1.102 32.875 31.700 0.121 0.000 0.881 75 E N 1.541 121.835 120.200 0.156 0.000 2.343 75 E HA 0.176 4.525 4.350 -0.002 0.000 0.269 75 E C -0.195 176.530 176.600 0.208 0.000 1.047 75 E CA -0.342 56.161 56.400 0.171 0.000 0.874 75 E CB 0.784 30.540 29.700 0.094 0.000 1.033 75 E HN 0.421 nan 8.360 nan 0.000 0.409 76 E N 2.658 123.038 120.200 0.301 0.000 2.145 76 E HA 0.331 4.679 4.350 -0.002 0.000 0.270 76 E C -0.656 176.158 176.600 0.357 0.000 0.906 76 E CA -0.449 56.142 56.400 0.317 0.000 0.761 76 E CB 1.643 31.576 29.700 0.388 0.000 1.116 76 E HN 0.169 nan 8.360 nan 0.000 0.408 77 R N 2.748 123.400 120.500 0.254 0.000 2.637 77 R HA 0.636 4.975 4.340 -0.002 0.000 0.291 77 R C -0.190 176.244 176.300 0.223 0.000 0.963 77 R CA -0.655 55.577 56.100 0.220 0.000 0.901 77 R CB 1.556 31.933 30.300 0.129 0.000 1.160 77 R HN 0.559 nan 8.270 nan 0.000 0.457 78 I N -1.493 119.220 120.570 0.239 0.000 3.074 78 I HA 0.654 4.822 4.170 -0.002 0.000 0.310 78 I C -2.783 173.422 176.117 0.148 0.000 1.153 78 I CA -3.301 58.120 61.300 0.203 0.000 0.993 78 I CB 2.620 40.789 38.000 0.282 0.000 1.237 78 I HN 0.294 nan 8.210 nan 0.000 0.443 79 P HA 0.067 nan 4.420 nan 0.000 0.271 79 P C -0.671 176.682 177.300 0.088 0.000 1.218 79 P CA 0.143 63.297 63.100 0.091 0.000 0.780 79 P CB 0.325 32.057 31.700 0.054 0.000 0.901 80 Y N 3.436 123.727 120.300 -0.015 0.000 2.397 80 Y HA 0.284 4.832 4.550 -0.002 0.000 0.292 80 Y C 0.880 176.767 175.900 -0.023 0.000 1.115 80 Y CA 0.409 58.491 58.100 -0.030 0.000 1.208 80 Y CB -0.464 38.005 38.460 0.015 0.000 1.046 80 Y HN 0.366 nan 8.280 nan 0.000 0.552 81 A N 1.416 124.158 122.820 -0.131 0.000 2.498 81 A HA 0.113 4.432 4.320 -0.002 0.000 0.239 81 A C 0.564 177.996 177.584 -0.253 0.000 1.068 81 A CA 0.490 52.395 52.037 -0.219 0.000 0.766 81 A CB -0.490 18.481 19.000 -0.048 0.000 1.003 81 A HN 0.620 nan 8.150 nan 0.000 0.497 82 E N 0.202 120.239 120.200 -0.272 0.000 2.476 82 E HA -0.196 4.153 4.350 -0.002 0.000 0.251 82 E C 0.308 176.791 176.600 -0.195 0.000 1.130 82 E CA 0.819 57.064 56.400 -0.257 0.000 0.736 82 E CB -0.747 28.801 29.700 -0.254 0.000 1.298 82 E HN 0.644 nan 8.360 nan 0.000 0.400 83 K N -0.827 119.387 120.400 -0.310 0.000 2.350 83 K HA 0.206 4.524 4.320 -0.002 0.000 0.196 83 K C 0.493 176.798 176.600 -0.492 0.000 1.084 83 K CA 0.724 56.742 56.287 -0.448 0.000 0.967 83 K CB 0.479 32.414 32.500 -0.943 0.000 0.950 83 K HN 0.052 nan 8.250 nan 0.000 0.512 84 F N 0.807 120.710 119.950 -0.079 0.000 2.492 84 F HA 0.431 4.956 4.527 -0.002 0.000 0.327 84 F C 0.592 176.315 175.800 -0.128 0.000 1.079 84 F CA -1.047 56.876 58.000 -0.129 0.000 0.967 84 F CB 1.639 40.512 39.000 -0.211 0.000 1.169 84 F HN -0.338 nan 8.300 nan 0.000 0.472 85 R N 3.742 124.265 120.500 0.039 0.000 2.310 85 R HA 0.429 4.767 4.340 -0.002 0.000 0.316 85 R C -2.905 173.362 176.300 -0.054 0.000 1.004 85 R CA -1.903 54.194 56.100 -0.004 0.000 0.900 85 R CB 1.009 31.225 30.300 -0.140 0.000 1.152 85 R HN 0.235 nan 8.270 nan 0.000 0.513 86 P HA 0.100 nan 4.420 nan 0.000 0.270 86 P C -2.126 175.207 177.300 0.054 0.000 1.223 86 P CA -0.982 62.124 63.100 0.010 0.000 0.785 86 P CB 0.534 32.283 31.700 0.080 0.000 0.923 87 P HA 0.117 nan 4.420 nan 0.000 0.261 87 P C -0.479 176.897 177.300 0.127 0.000 1.268 87 P CA 0.534 63.714 63.100 0.133 0.000 0.833 87 P CB 0.152 31.916 31.700 0.107 0.000 1.231 88 N N 1.788 120.532 118.700 0.074 0.000 2.886 88 N HA 0.218 4.957 4.740 -0.002 0.000 0.285 88 N C -2.626 172.894 175.510 0.017 0.000 1.706 88 N CA -1.491 51.587 53.050 0.047 0.000 0.904 88 N CB 1.052 39.551 38.487 0.019 0.000 1.224 88 N HN 0.188 nan 8.380 nan 0.000 0.488 89 P HA 0.077 nan 4.420 nan 0.000 0.272 89 P C -0.408 176.844 177.300 -0.080 0.000 1.230 89 P CA -0.014 63.105 63.100 0.032 0.000 0.788 89 P CB 1.231 32.995 31.700 0.106 0.000 0.949 90 S N 0.263 115.973 115.700 0.017 0.000 2.595 90 S HA 0.788 5.257 4.470 -0.002 0.000 0.281 90 S C -0.868 173.775 174.600 0.071 0.000 1.117 90 S CA -0.824 57.341 58.200 -0.059 0.000 0.873 90 S CB 1.093 64.257 63.200 -0.060 0.000 1.108 90 S HN 0.300 nan 8.310 nan 0.000 0.477 91 I N 1.359 121.889 120.570 -0.067 0.000 2.534 91 I HA 0.406 4.575 4.170 -0.002 0.000 0.288 91 I C -0.919 175.108 176.117 -0.150 0.000 1.077 91 I CA -0.456 60.812 61.300 -0.053 0.000 1.051 91 I CB 2.628 40.582 38.000 -0.076 0.000 1.234 91 I HN 0.655 nan 8.210 nan 0.000 0.425 92 T N 5.332 119.782 114.554 -0.174 0.000 2.792 92 T HA 0.542 4.891 4.350 -0.002 0.000 0.280 92 T C -0.410 174.213 174.700 -0.128 0.000 0.990 92 T CA -0.500 61.530 62.100 -0.117 0.000 0.960 92 T CB 1.925 70.737 68.868 -0.094 0.000 0.939 92 T HN 0.168 nan 8.240 nan 0.000 0.439 93 V N 5.130 125.019 119.914 -0.042 0.000 2.448 93 V HA 0.575 4.693 4.120 -0.002 0.000 0.295 93 V C -0.373 175.810 176.094 0.148 0.000 1.025 93 V CA -0.776 61.501 62.300 -0.039 0.000 0.859 93 V CB 1.494 33.181 31.823 -0.227 0.000 0.988 93 V HN 0.798 nan 8.190 nan 0.000 0.431 94 I N 3.347 123.984 120.570 0.113 0.000 2.498 94 I HA 0.391 4.560 4.170 -0.002 0.000 0.290 94 I C -0.827 175.282 176.117 -0.014 0.000 1.032 94 I CA -0.542 60.766 61.300 0.014 0.000 1.073 94 I CB 2.221 40.125 38.000 -0.160 0.000 1.251 94 I HN 0.509 nan 8.210 nan 0.000 0.426 95 D N 5.390 125.720 120.400 -0.116 0.000 2.339 95 D HA 0.137 4.775 4.640 -0.002 0.000 0.241 95 D C 0.332 176.413 176.300 -0.365 0.000 1.183 95 D CA 0.099 53.986 54.000 -0.188 0.000 0.859 95 D CB 0.644 41.319 40.800 -0.209 0.000 1.067 95 D HN 0.462 nan 8.370 nan 0.000 0.484 96 H N 2.936 121.934 119.070 -0.120 0.000 2.505 96 H HA 0.220 4.774 4.556 -0.003 0.000 0.289 96 H C 1.506 176.762 175.328 -0.120 0.000 1.052 96 H CA 0.497 56.493 56.048 -0.086 0.000 1.156 96 H CB 0.861 30.607 29.762 -0.026 0.000 1.507 96 H HN 0.749 nan 8.280 nan 0.000 0.548 97 G N 2.122 110.859 108.800 -0.106 0.000 4.365 97 G HA2 -0.376 3.583 3.960 -0.002 0.000 0.214 97 G HA3 -0.376 3.583 3.960 -0.002 0.000 0.214 97 G C 1.184 176.011 174.900 -0.122 0.000 1.450 97 G CA 0.498 45.536 45.100 -0.104 0.000 0.937 97 G HN 0.513 nan 8.290 nan 0.000 0.625 98 D N 1.592 121.941 120.400 -0.085 0.000 2.346 98 D HA 0.139 4.778 4.640 -0.002 0.000 0.206 98 D C 1.167 177.405 176.300 -0.104 0.000 1.001 98 D CA 1.187 55.136 54.000 -0.085 0.000 0.871 98 D CB 0.088 40.853 40.800 -0.059 0.000 0.943 98 D HN 1.003 nan 8.370 nan 0.000 0.518 99 R N -1.366 119.067 120.500 -0.112 0.000 2.692 99 R HA 0.491 4.829 4.340 -0.002 0.000 0.269 99 R C -1.601 174.655 176.300 -0.073 0.000 1.030 99 R CA -0.883 55.182 56.100 -0.059 0.000 0.882 99 R CB 0.298 30.633 30.300 0.058 0.000 1.250 99 R HN -0.186 nan 8.270 nan 0.000 0.465 100 F N 0.850 120.918 119.950 0.196 0.000 2.397 100 F HA 0.334 4.860 4.527 -0.002 0.000 0.331 100 F C 0.669 176.559 175.800 0.149 0.000 1.090 100 F CA -0.495 57.593 58.000 0.145 0.000 1.065 100 F CB 1.823 40.852 39.000 0.049 0.000 1.184 100 F HN 0.419 nan 8.300 nan 0.000 0.499 101 Q N 3.112 123.112 119.800 0.333 0.000 2.271 101 Q HA 0.589 4.927 4.340 -0.002 0.000 0.258 101 Q C -1.595 174.317 176.000 -0.145 0.000 0.936 101 Q CA -0.723 55.073 55.803 -0.013 0.000 0.909 101 Q CB 1.171 30.015 28.738 0.177 0.000 1.253 101 Q HN 0.622 nan 8.270 nan 0.000 0.440 102 I N 3.621 123.977 120.570 -0.357 0.000 2.418 102 I HA 0.456 4.625 4.170 -0.002 0.000 0.287 102 I C -0.423 175.346 176.117 -0.579 0.000 1.008 102 I CA -0.287 60.765 61.300 -0.413 0.000 1.104 102 I CB 1.846 39.631 38.000 -0.359 0.000 1.264 102 I HN 0.468 nan 8.210 nan 0.000 0.438 103 R N 5.263 125.432 120.500 -0.553 0.000 2.476 103 R HA 0.620 4.959 4.340 -0.002 0.000 0.305 103 R C -0.867 175.117 176.300 -0.526 0.000 0.965 103 R CA -0.550 55.259 56.100 -0.485 0.000 0.867 103 R CB 1.612 31.759 30.300 -0.255 0.000 1.176 103 R HN 0.411 nan 8.270 nan 0.000 0.447 104 F N 0.580 120.454 119.950 -0.125 0.000 2.317 104 F HA 0.172 4.698 4.527 -0.002 0.000 0.266 104 F C 1.750 177.428 175.800 -0.204 0.000 0.913 104 F CA -0.454 57.433 58.000 -0.189 0.000 1.117 104 F CB 0.445 39.193 39.000 -0.419 0.000 1.980 104 F HN 0.425 nan 8.300 nan 0.000 0.600 105 D N -1.651 118.719 120.400 -0.050 0.000 2.271 105 D HA 0.019 4.657 4.640 -0.002 0.000 0.206 105 D C -0.503 175.509 176.300 -0.480 0.000 0.967 105 D CA 1.237 55.068 54.000 -0.281 0.000 0.867 105 D CB 0.236 40.823 40.800 -0.355 0.000 0.960 105 D HN 0.210 nan 8.370 nan 0.000 0.509 106 Y N -0.448 119.813 120.300 -0.065 0.000 2.570 106 Y HA 0.481 5.030 4.550 -0.002 0.000 0.345 106 Y C 0.987 176.863 175.900 -0.040 0.000 1.014 106 Y CA -0.611 57.452 58.100 -0.061 0.000 1.063 106 Y CB 2.307 40.713 38.460 -0.090 0.000 1.272 106 Y HN 0.022 nan 8.280 nan 0.000 0.477 107 G N 0.550 109.443 108.800 0.154 0.000 2.756 107 G HA2 -0.042 3.917 3.960 -0.002 0.000 0.678 107 G HA3 -0.042 3.917 3.960 -0.002 0.000 0.678 107 G C -0.392 174.537 174.900 0.049 0.000 1.349 107 G CA -0.671 44.480 45.100 0.084 0.000 0.847 107 G HN 0.983 nan 8.290 nan 0.000 0.548 108 T N -1.173 113.405 114.554 0.040 0.000 2.868 108 T HA 0.642 4.990 4.350 -0.002 0.000 0.292 108 T C 1.013 175.700 174.700 -0.022 0.000 1.028 108 T CA 0.475 62.589 62.100 0.023 0.000 1.059 108 T CB 1.228 70.125 68.868 0.048 0.000 0.991 108 T HN 1.427 nan 8.240 nan 0.000 0.531 109 S N 0.745 116.394 115.700 -0.086 0.000 2.576 109 S HA 0.316 4.784 4.470 -0.002 0.000 0.272 109 S C 0.129 174.514 174.600 -0.357 0.000 1.352 109 S CA -0.536 57.488 58.200 -0.294 0.000 1.021 109 S CB -0.183 62.727 63.200 -0.484 0.000 0.887 109 S HN 0.561 nan 8.310 nan 0.000 0.542 110 I N 2.005 122.292 120.570 -0.472 0.000 2.359 110 I HA 0.321 4.490 4.170 -0.002 0.000 0.294 110 I C -0.818 174.918 176.117 -0.635 0.000 0.987 110 I CA -0.161 60.889 61.300 -0.417 0.000 1.225 110 I CB 0.548 38.292 38.000 -0.427 0.000 1.366 110 I HN 0.474 nan 8.210 nan 0.000 0.466 111 Y N 5.658 125.897 120.300 -0.102 0.000 2.335 111 Y HA 0.457 5.005 4.550 -0.003 0.000 0.338 111 Y C -0.801 175.104 175.900 0.008 0.000 0.977 111 Y CA -0.634 57.444 58.100 -0.037 0.000 1.114 111 Y CB 1.287 39.720 38.460 -0.045 0.000 1.182 111 Y HN 0.434 nan 8.280 nan 0.000 0.463 112 Y N 3.754 124.089 120.300 0.059 0.000 2.376 112 Y HA 0.388 4.937 4.550 -0.003 0.000 0.326 112 Y C -0.428 175.564 175.900 0.154 0.000 0.970 112 Y CA -1.135 57.006 58.100 0.068 0.000 1.248 112 Y CB 0.625 39.106 38.460 0.035 0.000 1.117 112 Y HN 0.664 nan 8.280 nan 0.000 0.476 113 N N 5.841 124.414 118.700 -0.212 0.000 2.454 113 N HA 0.029 4.767 4.740 -0.002 0.000 0.260 113 N C -0.715 174.697 175.510 -0.162 0.000 1.218 113 N CA 0.017 52.972 53.050 -0.159 0.000 0.904 113 N CB 0.659 39.049 38.487 -0.161 0.000 1.065 113 N HN 0.514 nan 8.380 nan 0.000 0.462 114 K N 2.235 122.619 120.400 -0.027 0.000 2.448 114 K HA 0.001 4.319 4.320 -0.002 0.000 0.278 114 K C 0.751 177.384 176.600 0.056 0.000 1.009 114 K CA 0.497 56.829 56.287 0.076 0.000 0.995 114 K CB 0.924 33.410 32.500 -0.023 0.000 0.917 114 K HN 0.544 nan 8.250 nan 0.000 0.481 115 R N 1.602 122.194 120.500 0.153 0.000 2.342 115 R HA 0.251 4.589 4.340 -0.002 0.000 0.204 115 R C 0.258 176.633 176.300 0.126 0.000 0.882 115 R CA 0.166 56.337 56.100 0.119 0.000 1.041 115 R CB 0.524 30.921 30.300 0.162 0.000 1.188 115 R HN 0.461 nan 8.270 nan 0.000 0.598 116 I N 2.354 123.024 120.570 0.168 0.000 2.410 116 I HA 0.081 4.250 4.170 -0.002 0.000 0.286 116 I C -0.083 176.111 176.117 0.128 0.000 1.009 116 I CA -0.754 60.629 61.300 0.138 0.000 1.111 116 I CB 1.945 40.038 38.000 0.156 0.000 1.262 116 I HN -0.166 nan 8.210 nan 0.000 0.443 117 K N 3.346 123.797 120.400 0.086 0.000 2.502 117 K HA 0.466 4.784 4.320 -0.002 0.000 0.244 117 K C -0.368 176.277 176.600 0.074 0.000 1.249 117 K CA -0.393 55.934 56.287 0.066 0.000 1.193 117 K CB -0.716 31.808 32.500 0.040 0.000 1.674 117 K HN 0.714 nan 8.250 nan 0.000 0.302 118 E N 0.728 120.991 120.200 0.106 0.000 2.393 118 E HA 0.373 4.721 4.350 -0.002 0.000 0.273 118 E C -0.908 175.783 176.600 0.151 0.000 0.918 118 E CA -1.143 55.323 56.400 0.111 0.000 0.773 118 E CB 1.541 31.308 29.700 0.113 0.000 1.275 118 E HN 0.392 nan 8.360 nan 0.000 0.451 119 N N 0.385 119.170 118.700 0.143 0.000 2.483 119 N HA 0.378 5.116 4.740 -0.002 0.000 0.269 119 N C -0.780 174.872 175.510 0.236 0.000 1.209 119 N CA -0.232 52.933 53.050 0.193 0.000 0.969 119 N CB 1.095 39.669 38.487 0.145 0.000 1.173 119 N HN 0.489 nan 8.380 nan 0.000 0.475 120 A N -0.100 122.919 122.820 0.333 0.000 2.309 120 A HA 0.608 4.927 4.320 -0.002 0.000 0.298 120 A C 0.592 178.309 177.584 0.221 0.000 1.165 120 A CA -0.289 51.929 52.037 0.301 0.000 0.821 120 A CB 0.470 19.717 19.000 0.412 0.000 1.102 120 A HN 0.717 nan 8.150 nan 0.000 0.500 121 A N 1.268 124.167 122.820 0.132 0.000 2.288 121 A HA 0.664 4.983 4.320 -0.002 0.000 0.216 121 A C 0.833 178.428 177.584 0.018 0.000 1.199 121 A CA 1.013 53.100 52.037 0.084 0.000 0.891 121 A CB -0.056 18.986 19.000 0.070 0.000 0.923 121 A HN 2.121 nan 8.150 nan 0.000 0.500 122 A N -0.596 122.210 122.820 -0.023 0.000 2.606 122 A HA 0.723 5.041 4.320 -0.002 0.000 0.293 122 A C -1.416 176.031 177.584 -0.229 0.000 1.082 122 A CA -0.414 51.555 52.037 -0.113 0.000 0.685 122 A CB 0.760 19.725 19.000 -0.059 0.000 1.284 122 A HN 0.235 nan 8.150 nan 0.000 0.408 123 I N 0.823 121.198 120.570 -0.324 0.000 2.466 123 I HA 0.634 4.803 4.170 -0.002 0.000 0.289 123 I C 0.330 176.329 176.117 -0.197 0.000 1.026 123 I CA -0.558 60.463 61.300 -0.465 0.000 1.078 123 I CB 1.992 39.563 38.000 -0.715 0.000 1.249 123 I HN 0.824 nan 8.210 nan 0.000 0.429 124 A N 5.449 128.208 122.820 -0.101 0.000 2.354 124 A HA 0.813 5.132 4.320 -0.002 0.000 0.321 124 A C -1.766 175.884 177.584 0.109 0.000 1.125 124 A CA -0.423 51.629 52.037 0.025 0.000 0.799 124 A CB 1.662 20.678 19.000 0.027 0.000 1.293 124 A HN 0.613 nan 8.150 nan 0.000 0.452 125 Y N 2.071 122.311 120.300 -0.100 0.000 2.332 125 Y HA 0.511 5.060 4.550 -0.002 0.000 0.325 125 Y C -1.547 174.215 175.900 -0.229 0.000 1.054 125 Y CA -2.050 55.869 58.100 -0.301 0.000 1.119 125 Y CB 1.427 39.785 38.460 -0.169 0.000 1.168 125 Y HN 0.670 nan 8.280 nan 0.000 0.439 126 N N 4.062 122.654 118.700 -0.179 0.000 2.249 126 N HA 0.874 5.612 4.740 -0.002 0.000 0.296 126 N C -1.654 173.706 175.510 -0.249 0.000 1.051 126 N CA -0.385 52.532 53.050 -0.221 0.000 0.815 126 N CB 2.193 40.627 38.487 -0.088 0.000 1.487 126 N HN 0.776 nan 8.380 nan 0.000 0.475 127 A N 0.813 123.472 122.820 -0.268 0.000 2.583 127 A HA 0.312 4.631 4.320 -0.002 0.000 0.298 127 A C 0.076 177.547 177.584 -0.188 0.000 1.055 127 A CA -0.502 51.406 52.037 -0.216 0.000 0.714 127 A CB 0.814 19.674 19.000 -0.234 0.000 1.277 127 A HN 0.604 nan 8.150 nan 0.000 0.406 128 E N 0.420 120.533 120.200 -0.145 0.000 2.170 128 E HA -0.050 4.299 4.350 -0.002 0.000 0.191 128 E C 0.023 176.547 176.600 -0.126 0.000 0.981 128 E CA 0.834 57.161 56.400 -0.122 0.000 0.830 128 E CB 0.227 29.869 29.700 -0.097 0.000 0.775 128 E HN 0.476 nan 8.360 nan 0.000 0.470 129 N N 0.621 119.235 118.700 -0.143 0.000 2.722 129 N HA 0.015 4.754 4.740 -0.002 0.000 0.242 129 N C -1.517 173.885 175.510 -0.181 0.000 1.398 129 N CA -0.055 52.908 53.050 -0.145 0.000 0.755 129 N CB 1.114 39.522 38.487 -0.133 0.000 1.268 129 N HN -0.161 nan 8.380 nan 0.000 0.522 130 S N 1.503 117.097 115.700 -0.177 0.000 2.560 130 S HA 0.150 4.618 4.470 -0.002 0.000 0.284 130 S C 1.651 176.078 174.600 -0.287 0.000 1.327 130 S CA -0.256 57.829 58.200 -0.192 0.000 1.055 130 S CB 0.417 63.572 63.200 -0.075 0.000 0.868 130 S HN 0.529 nan 8.310 nan 0.000 0.506 131 L N 3.693 124.610 121.223 -0.510 0.000 2.275 131 L HA 0.069 4.407 4.340 -0.002 0.000 0.215 131 L C 0.139 176.621 176.870 -0.646 0.000 1.119 131 L CA 0.811 55.174 54.840 -0.796 0.000 0.790 131 L CB -0.235 41.104 42.059 -1.199 0.000 0.919 131 L HN 0.575 nan 8.230 nan 0.000 0.443 132 F N -1.915 118.054 119.950 0.032 0.000 2.631 132 F HA 0.345 4.871 4.527 -0.002 0.000 0.350 132 F C 0.980 176.856 175.800 0.126 0.000 1.080 132 F CA -1.318 56.743 58.000 0.101 0.000 1.026 132 F CB 0.976 40.057 39.000 0.135 0.000 1.347 132 F HN -0.279 nan 8.300 nan 0.000 0.501 133 S N -0.288 115.617 115.700 0.341 0.000 2.600 133 S HA 0.344 4.813 4.470 -0.002 0.000 0.265 133 S C -0.352 174.394 174.600 0.244 0.000 1.325 133 S CA -0.651 57.670 58.200 0.201 0.000 1.002 133 S CB 1.380 64.653 63.200 0.121 0.000 0.921 133 S HN 0.567 nan 8.310 nan 0.000 0.554 134 S N 2.293 118.070 115.700 0.128 0.000 2.659 134 S HA 0.583 5.051 4.470 -0.002 0.000 0.312 134 S C -2.416 172.123 174.600 -0.101 0.000 1.114 134 S CA -1.365 56.885 58.200 0.085 0.000 1.063 134 S CB 0.495 63.751 63.200 0.093 0.000 0.996 134 S HN 0.767 nan 8.310 nan 0.000 0.478 135 P HA 0.403 nan 4.420 nan 0.000 0.279 135 P C -0.434 176.825 177.300 -0.070 0.000 1.282 135 P CA -0.577 62.262 63.100 -0.434 0.000 0.788 135 P CB 0.507 31.614 31.700 -0.988 0.000 1.139 136 V N -3.465 116.461 119.914 0.021 0.000 2.716 136 V HA 0.466 4.585 4.120 -0.002 0.000 0.304 136 V C 0.196 176.297 176.094 0.013 0.000 1.053 136 V CA -0.480 61.808 62.300 -0.020 0.000 0.984 136 V CB 0.671 32.416 31.823 -0.130 0.000 1.021 136 V HN 0.494 nan 8.190 nan 0.000 0.467 137 T N 3.411 117.976 114.554 0.019 0.000 2.794 137 T HA 0.537 4.885 4.350 -0.002 0.000 0.296 137 T C -0.243 174.441 174.700 -0.028 0.000 0.949 137 T CA -0.053 62.073 62.100 0.045 0.000 1.101 137 T CB 0.901 69.797 68.868 0.046 0.000 0.905 137 T HN 0.718 nan 8.240 nan 0.000 0.516 138 V N 4.673 124.578 119.914 -0.015 0.000 2.443 138 V HA 0.354 4.473 4.120 -0.002 0.000 0.293 138 V C -0.394 175.736 176.094 0.059 0.000 1.021 138 V CA -1.008 61.294 62.300 0.003 0.000 0.848 138 V CB 1.876 33.697 31.823 -0.004 0.000 0.998 138 V HN 0.826 nan 8.190 nan 0.000 0.424 139 D N 3.576 124.003 120.400 0.045 0.000 2.303 139 D HA 0.492 5.131 4.640 -0.002 0.000 0.236 139 D C -0.752 175.593 176.300 0.076 0.000 1.068 139 D CA -0.090 53.920 54.000 0.015 0.000 0.830 139 D CB 2.735 43.534 40.800 -0.002 0.000 1.109 139 D HN 0.281 nan 8.370 nan 0.000 0.496 140 V N 4.065 124.018 119.914 0.064 0.000 2.417 140 V HA 0.255 4.374 4.120 -0.002 0.000 0.291 140 V C 0.001 176.088 176.094 -0.012 0.000 1.024 140 V CA -0.701 61.713 62.300 0.191 0.000 0.861 140 V CB 1.757 33.791 31.823 0.351 0.000 0.985 140 V HN 0.498 nan 8.190 nan 0.000 0.436 141 H N 2.931 122.086 119.070 0.141 0.000 2.569 141 H HA 0.348 4.903 4.556 -0.002 0.000 0.357 141 H C 0.927 176.265 175.328 0.017 0.000 1.153 141 H CA -0.207 55.878 56.048 0.062 0.000 1.193 141 H CB 2.449 32.230 29.762 0.031 0.000 1.602 141 H HN 0.740 nan 8.280 nan 0.000 0.523 142 G N 1.900 110.765 108.800 0.108 0.000 2.623 142 G HA2 0.130 4.088 3.960 -0.002 0.000 0.214 142 G HA3 0.130 4.088 3.960 -0.002 0.000 0.214 142 G C 0.446 175.339 174.900 -0.013 0.000 1.138 142 G CA 0.360 45.471 45.100 0.020 0.000 0.794 142 G HN 0.531 nan 8.290 nan 0.000 0.535 143 L N -3.295 117.946 121.223 0.029 0.000 2.622 143 L HA 0.691 5.030 4.340 -0.002 0.000 0.258 143 L C -1.081 175.775 176.870 -0.025 0.000 0.996 143 L CA -1.457 53.373 54.840 -0.017 0.000 0.858 143 L CB 1.414 43.462 42.059 -0.017 0.000 1.449 143 L HN -0.140 nan 8.230 nan 0.000 0.411 144 L N 3.739 124.918 121.223 -0.073 0.000 2.559 144 L HA 0.349 4.688 4.340 -0.002 0.000 0.274 144 L C -1.909 174.899 176.870 -0.103 0.000 1.205 144 L CA -0.270 54.496 54.840 -0.123 0.000 0.907 144 L CB -0.120 41.887 42.059 -0.087 0.000 1.153 144 L HN 0.567 nan 8.230 nan 0.000 0.490 145 P HA 0.302 nan 4.420 nan 0.000 0.276 145 P C -2.661 174.607 177.300 -0.053 0.000 1.252 145 P CA -1.489 61.569 63.100 -0.070 0.000 0.802 145 P CB -0.349 31.303 31.700 -0.079 0.000 1.035 146 P HA 0.096 nan 4.420 nan 0.000 0.264 146 P C -0.467 176.819 177.300 -0.023 0.000 1.183 146 P CA 0.606 63.695 63.100 -0.017 0.000 0.763 146 P CB 0.195 31.892 31.700 -0.005 0.000 0.807 147 L N 5.166 126.375 121.223 -0.024 0.000 2.309 147 L HA 0.447 4.786 4.340 -0.002 0.000 0.282 147 L C -1.428 175.432 176.870 -0.016 0.000 1.036 147 L CA -2.044 52.781 54.840 -0.025 0.000 0.806 147 L CB 0.637 42.680 42.059 -0.027 0.000 1.220 147 L HN 0.333 nan 8.230 nan 0.000 0.429 148 P HA 0.207 nan 4.420 nan 0.000 0.272 148 P C -2.212 175.081 177.300 -0.011 0.000 1.230 148 P CA -1.099 61.995 63.100 -0.010 0.000 0.788 148 P CB 0.099 31.794 31.700 -0.009 0.000 0.949 149 P HA 0.032 nan 4.420 nan 0.000 0.222 149 P C -0.633 176.662 177.300 -0.009 0.000 1.147 149 P CA 1.327 64.422 63.100 -0.008 0.000 0.790 149 P CB 0.109 31.806 31.700 -0.006 0.000 0.780 150 A N 0.000 122.814 122.820 -0.009 0.000 2.254 150 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 150 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 150 A CB 0.000 18.995 19.000 -0.007 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486