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 1ul9_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 0.000 176.075 176.300 -0.375 0.000 1.140 1 M CA 0.000 55.126 55.300 -0.290 0.000 0.988 1 M CB 0.000 32.451 32.600 -0.249 0.000 1.302 2 L N 5.870 126.832 121.223 -0.434 0.000 2.289 2 L HA 0.810 5.149 4.340 -0.001 0.000 0.285 2 L C -1.964 174.576 176.870 -0.550 0.000 1.049 2 L CA 0.191 54.803 54.840 -0.379 0.000 0.804 2 L CB 0.808 42.691 42.059 -0.293 0.000 1.195 2 L HN 0.720 nan 8.230 nan 0.000 0.428 3 Y N 2.646 122.810 120.300 -0.226 0.000 2.570 3 Y HA 0.506 5.055 4.550 -0.001 0.000 0.345 3 Y C -0.668 175.081 175.900 -0.252 0.000 1.014 3 Y CA -0.619 57.370 58.100 -0.185 0.000 1.063 3 Y CB 1.763 40.179 38.460 -0.074 0.000 1.272 3 Y HN 0.556 nan 8.280 nan 0.000 0.477 4 H N 1.905 121.092 119.070 0.196 0.000 2.762 4 H HA 0.355 4.910 4.556 -0.001 0.000 0.310 4 H C -1.359 174.024 175.328 0.092 0.000 1.004 4 H CA -0.770 55.311 56.048 0.054 0.000 1.267 4 H CB 1.248 31.034 29.762 0.040 0.000 1.437 4 H HN 0.319 nan 8.280 nan 0.000 0.498 5 L N 4.895 126.205 121.223 0.144 0.000 2.268 5 L HA 0.320 4.660 4.340 -0.001 0.000 0.289 5 L C -1.267 175.732 176.870 0.215 0.000 1.064 5 L CA -0.170 54.791 54.840 0.202 0.000 0.824 5 L CB -0.655 41.493 42.059 0.148 0.000 1.202 5 L HN 0.364 nan 8.230 nan 0.000 0.433 6 F N 3.701 123.791 119.950 0.233 0.000 2.382 6 F HA 0.299 4.826 4.527 -0.001 0.000 0.331 6 F C 0.690 176.560 175.800 0.117 0.000 1.121 6 F CA -0.054 58.056 58.000 0.185 0.000 1.183 6 F CB 1.008 40.056 39.000 0.079 0.000 1.207 6 F HN 0.237 nan 8.300 nan 0.000 0.555 7 V N 4.122 124.054 119.914 0.029 0.000 2.872 7 V HA 0.027 4.146 4.120 -0.001 0.000 0.307 7 V C 0.266 176.200 176.094 -0.267 0.000 1.072 7 V CA -0.481 61.469 62.300 -0.582 0.000 1.148 7 V CB 0.140 31.598 31.823 -0.610 0.000 0.954 7 V HN 0.878 nan 8.190 nan 0.000 0.490 8 N N 3.993 122.493 118.700 -0.334 0.000 2.727 8 N HA -0.209 4.530 4.740 -0.001 0.000 0.249 8 N C -0.358 175.117 175.510 -0.059 0.000 1.048 8 N CA 1.545 54.499 53.050 -0.160 0.000 0.714 8 N CB -1.226 37.179 38.487 -0.137 0.000 0.959 8 N HN 0.959 nan 8.380 nan 0.000 0.544 9 N N -0.734 117.961 118.700 -0.007 0.000 3.449 9 N HA 0.404 5.144 4.740 -0.001 0.000 0.312 9 N C -1.724 173.835 175.510 0.081 0.000 1.582 9 N CA -0.548 52.532 53.050 0.050 0.000 0.850 9 N CB 1.043 39.593 38.487 0.105 0.000 1.822 9 N HN 0.230 nan 8.380 nan 0.000 0.577 10 Q N -0.737 119.114 119.800 0.085 0.000 2.685 10 Q HA 0.610 4.949 4.340 -0.001 0.000 0.301 10 Q C -1.810 174.221 176.000 0.052 0.000 0.924 10 Q CA -1.009 54.828 55.803 0.057 0.000 0.755 10 Q CB 1.981 30.725 28.738 0.009 0.000 1.470 10 Q HN 0.319 nan 8.270 nan 0.000 0.434 11 V N -1.486 118.414 119.914 -0.024 0.000 2.656 11 V HA 0.741 4.861 4.120 -0.001 0.000 0.307 11 V C -0.959 175.052 176.094 -0.137 0.000 1.051 11 V CA -0.888 61.382 62.300 -0.051 0.000 0.893 11 V CB 1.498 33.257 31.823 -0.107 0.000 0.999 11 V HN 0.791 nan 8.190 nan 0.000 0.426 12 K N 4.395 124.760 120.400 -0.057 0.000 2.258 12 K HA 0.574 4.893 4.320 -0.001 0.000 0.284 12 K C -0.612 175.949 176.600 -0.065 0.000 1.051 12 K CA -0.446 55.813 56.287 -0.046 0.000 0.923 12 K CB 0.654 33.166 32.500 0.021 0.000 1.046 12 K HN 0.848 nan 8.250 nan 0.000 0.474 13 L N 4.419 125.580 121.223 -0.103 0.000 2.380 13 L HA 0.125 4.464 4.340 -0.001 0.000 0.273 13 L C 1.387 178.345 176.870 0.147 0.000 1.138 13 L CA -0.377 54.438 54.840 -0.042 0.000 0.832 13 L CB 1.020 43.064 42.059 -0.025 0.000 1.124 13 L HN 0.755 nan 8.230 nan 0.000 0.454 14 Q N 2.768 122.743 119.800 0.292 0.000 2.170 14 Q HA -0.092 4.247 4.340 -0.001 0.000 0.203 14 Q C -0.332 175.749 176.000 0.136 0.000 0.976 14 Q CA 1.641 57.557 55.803 0.189 0.000 0.858 14 Q CB 0.185 29.021 28.738 0.163 0.000 0.907 14 Q HN 0.751 nan 8.270 nan 0.000 0.433 15 N N -0.299 118.494 118.700 0.155 0.000 2.321 15 N HA 0.260 4.999 4.740 -0.001 0.000 0.290 15 N C -1.793 173.802 175.510 0.142 0.000 1.212 15 N CA -0.786 52.337 53.050 0.122 0.000 0.767 15 N CB 1.300 39.849 38.487 0.104 0.000 1.494 15 N HN -0.112 nan 8.380 nan 0.000 0.479 16 D N 0.472 120.945 120.400 0.121 0.000 2.458 16 D HA 0.030 4.669 4.640 -0.001 0.000 0.243 16 D C -0.916 175.500 176.300 0.194 0.000 1.146 16 D CA 0.291 54.381 54.000 0.149 0.000 0.877 16 D CB 0.222 41.086 40.800 0.107 0.000 1.176 16 D HN 0.255 nan 8.370 nan 0.000 0.461 17 F N 3.905 123.928 119.950 0.122 0.000 2.438 17 F HA 0.198 4.725 4.527 -0.001 0.000 0.360 17 F C 0.660 176.550 175.800 0.150 0.000 1.118 17 F CA -0.153 57.943 58.000 0.160 0.000 1.164 17 F CB 0.050 39.200 39.000 0.250 0.000 1.131 17 F HN 0.235 nan 8.300 nan 0.000 0.527 18 K N 5.484 125.760 120.400 -0.206 0.000 2.250 18 K HA 0.651 4.970 4.320 -0.001 0.000 0.261 18 K C -3.180 173.259 176.600 -0.268 0.000 1.047 18 K CA -2.352 53.855 56.287 -0.134 0.000 0.884 18 K CB 0.910 33.383 32.500 -0.044 0.000 1.476 18 K HN 0.110 nan 8.250 nan 0.000 0.445 19 P HA -0.085 nan 4.420 nan 0.000 0.264 19 P C -0.536 176.639 177.300 -0.209 0.000 1.179 19 P CA 0.932 63.913 63.100 -0.199 0.000 0.763 19 P CB 0.224 31.849 31.700 -0.125 0.000 0.806 20 E N -1.332 118.727 120.200 -0.235 0.000 4.174 20 E HA -0.152 4.197 4.350 -0.001 0.000 0.374 20 E C 0.052 176.508 176.600 -0.239 0.000 0.582 20 E CA 1.043 57.324 56.400 -0.198 0.000 1.359 20 E CB -2.009 27.619 29.700 -0.120 0.000 1.820 20 E HN 0.456 nan 8.360 nan 0.000 0.388 21 S N 0.388 115.861 115.700 -0.379 0.000 2.579 21 S HA 0.362 4.832 4.470 -0.001 0.000 0.275 21 S C 0.336 174.723 174.600 -0.356 0.000 1.345 21 S CA 0.044 57.956 58.200 -0.480 0.000 1.031 21 S CB 1.551 64.103 63.200 -1.081 0.000 0.892 21 S HN 0.143 nan 8.310 nan 0.000 0.529 22 V N 1.421 121.342 119.914 0.011 0.000 2.686 22 V HA 0.710 4.830 4.120 -0.001 0.000 0.306 22 V C -0.391 176.005 176.094 0.504 0.000 1.065 22 V CA -0.831 61.609 62.300 0.233 0.000 0.894 22 V CB 1.682 33.563 31.823 0.097 0.000 1.004 22 V HN 0.948 nan 8.190 nan 0.000 0.424 23 A N 3.481 126.601 122.820 0.499 0.000 2.291 23 A HA 0.889 5.208 4.320 -0.001 0.000 0.311 23 A C 0.007 177.686 177.584 0.158 0.000 1.224 23 A CA -0.267 51.972 52.037 0.336 0.000 0.821 23 A CB 1.192 20.331 19.000 0.232 0.000 1.172 23 A HN 1.406 nan 8.150 nan 0.000 0.494 24 A N 3.907 126.803 122.820 0.127 0.000 2.322 24 A HA 0.640 4.959 4.320 -0.001 0.000 0.327 24 A C -0.308 177.252 177.584 -0.039 0.000 1.394 24 A CA -0.269 51.791 52.037 0.039 0.000 0.921 24 A CB -0.282 18.771 19.000 0.088 0.000 1.153 24 A HN 0.742 nan 8.150 nan 0.000 0.523 25 I N 2.603 123.094 120.570 -0.132 0.000 2.342 25 I HA 0.382 4.552 4.170 -0.001 0.000 0.291 25 I C 0.327 176.311 176.117 -0.222 0.000 1.010 25 I CA -0.133 61.029 61.300 -0.230 0.000 1.308 25 I CB 1.128 38.853 38.000 -0.458 0.000 1.400 25 I HN 0.612 nan 8.210 nan 0.000 0.488 26 R N 3.913 124.306 120.500 -0.178 0.000 2.575 26 R HA 0.438 4.777 4.340 -0.001 0.000 0.293 26 R C -0.964 175.251 176.300 -0.141 0.000 0.983 26 R CA -0.630 55.379 56.100 -0.152 0.000 0.887 26 R CB 2.379 32.631 30.300 -0.079 0.000 1.184 26 R HN 0.572 nan 8.270 nan 0.000 0.445 27 S N 0.351 115.951 115.700 -0.166 0.000 2.541 27 S HA 0.116 4.585 4.470 -0.001 0.000 0.283 27 S C 1.065 175.670 174.600 0.009 0.000 1.196 27 S CA -0.611 57.544 58.200 -0.076 0.000 1.062 27 S CB 1.170 64.305 63.200 -0.107 0.000 1.009 27 S HN 0.686 nan 8.310 nan 0.000 0.502 28 S N 3.027 118.752 115.700 0.041 0.000 2.603 28 S HA 0.516 4.985 4.470 -0.001 0.000 0.220 28 S C 0.506 175.156 174.600 0.084 0.000 0.967 28 S CA 0.124 58.353 58.200 0.048 0.000 0.920 28 S CB -0.307 62.911 63.200 0.031 0.000 0.773 28 S HN 1.092 nan 8.310 nan 0.000 0.529 29 A N 0.444 123.346 122.820 0.136 0.000 2.564 29 A HA 0.718 5.037 4.320 -0.001 0.000 0.291 29 A C -2.004 175.775 177.584 0.325 0.000 1.102 29 A CA -0.806 51.342 52.037 0.184 0.000 0.660 29 A CB 0.645 19.721 19.000 0.127 0.000 1.283 29 A HN 0.492 nan 8.150 nan 0.000 0.430 30 F N 1.500 121.535 119.950 0.142 0.000 2.579 30 F HA 0.524 5.051 4.527 -0.001 0.000 0.325 30 F C -1.079 174.773 175.800 0.087 0.000 1.162 30 F CA -0.983 57.118 58.000 0.168 0.000 0.946 30 F CB 1.790 40.895 39.000 0.176 0.000 1.211 30 F HN 0.444 nan 8.300 nan 0.000 0.447 31 N N 4.682 123.014 118.700 -0.612 0.000 2.801 31 N HA 0.057 4.796 4.740 -0.001 0.000 0.235 31 N C 1.069 176.102 175.510 -0.794 0.000 1.069 31 N CA 0.401 53.144 53.050 -0.511 0.000 0.946 31 N CB 1.423 39.730 38.487 -0.301 0.000 1.212 31 N HN 0.758 nan 8.380 nan 0.000 0.509 32 S N 1.946 117.235 115.700 -0.685 0.000 2.413 32 S HA -0.232 4.237 4.470 -0.001 0.000 0.237 32 S C 1.138 175.603 174.600 -0.225 0.000 1.044 32 S CA 1.164 59.137 58.200 -0.379 0.000 1.024 32 S CB -0.125 63.083 63.200 0.012 0.000 0.829 32 S HN 0.456 nan 8.310 nan 0.000 0.475 33 K N 1.730 122.004 120.400 -0.210 0.000 2.410 33 K HA 0.278 4.597 4.320 -0.001 0.000 0.200 33 K C 1.033 177.519 176.600 -0.189 0.000 1.023 33 K CA 0.101 56.298 56.287 -0.150 0.000 1.149 33 K CB 0.224 32.662 32.500 -0.103 0.000 0.859 33 K HN 0.464 nan 8.250 nan 0.000 0.514 34 G N 0.439 109.073 108.800 -0.277 0.000 2.636 34 G HA2 0.315 4.274 3.960 -0.001 0.000 0.246 34 G HA3 0.315 4.274 3.960 -0.001 0.000 0.246 34 G C 0.256 175.005 174.900 -0.252 0.000 1.216 34 G CA -0.362 44.569 45.100 -0.281 0.000 0.854 34 G HN 0.234 nan 8.290 nan 0.000 0.572 35 G N -1.361 107.298 108.800 -0.235 0.000 2.857 35 G HA2 0.488 4.447 3.960 -0.001 0.000 0.217 35 G HA3 0.488 4.447 3.960 -0.001 0.000 0.217 35 G C -0.037 174.715 174.900 -0.245 0.000 1.357 35 G CA -0.345 44.625 45.100 -0.217 0.000 1.033 35 G HN 0.663 nan 8.290 nan 0.000 0.571 36 T N 1.243 115.672 114.554 -0.208 0.000 2.831 36 T HA 0.381 4.730 4.350 -0.001 0.000 0.291 36 T C -0.130 174.450 174.700 -0.200 0.000 0.981 36 T CA 0.715 62.694 62.100 -0.202 0.000 1.174 36 T CB 0.169 68.942 68.868 -0.157 0.000 0.929 36 T HN 0.360 nan 8.240 nan 0.000 0.532 37 T N 3.915 118.345 114.554 -0.208 0.000 2.812 37 T HA 0.542 4.891 4.350 -0.001 0.000 0.282 37 T C -0.270 174.349 174.700 -0.135 0.000 0.990 37 T CA -0.572 61.418 62.100 -0.183 0.000 0.960 37 T CB 1.300 70.022 68.868 -0.242 0.000 0.948 37 T HN 0.311 nan 8.240 nan 0.000 0.438 38 V N 3.609 123.417 119.914 -0.176 0.000 2.715 38 V HA 0.668 4.787 4.120 -0.001 0.000 0.310 38 V C -1.113 174.802 176.094 -0.299 0.000 1.054 38 V CA -0.860 61.335 62.300 -0.175 0.000 0.928 38 V CB 1.754 33.518 31.823 -0.098 0.000 1.007 38 V HN 0.842 nan 8.190 nan 0.000 0.437 39 F N 2.632 122.612 119.950 0.049 0.000 2.536 39 F HA 0.546 5.073 4.527 -0.001 0.000 0.322 39 F C 0.152 176.002 175.800 0.082 0.000 1.144 39 F CA -0.581 57.458 58.000 0.065 0.000 0.924 39 F CB 1.946 40.981 39.000 0.060 0.000 1.181 39 F HN 0.378 nan 8.300 nan 0.000 0.438 40 N N 2.865 121.695 118.700 0.217 0.000 2.314 40 N HA 0.432 5.171 4.740 -0.001 0.000 0.304 40 N C -1.520 174.020 175.510 0.051 0.000 1.073 40 N CA -0.529 52.661 53.050 0.234 0.000 0.822 40 N CB 1.974 40.603 38.487 0.237 0.000 1.280 40 N HN 0.288 nan 8.380 nan 0.000 0.489 41 F N 1.819 121.770 119.950 0.001 0.000 2.361 41 F HA 0.456 4.982 4.527 -0.001 0.000 0.364 41 F C 0.183 175.993 175.800 0.017 0.000 1.117 41 F CA -0.566 57.391 58.000 -0.071 0.000 1.071 41 F CB 0.724 39.600 39.000 -0.206 0.000 1.188 41 F HN 0.106 nan 8.300 nan 0.000 0.464 42 L N 2.974 124.254 121.223 0.095 0.000 2.331 42 L HA 0.592 4.931 4.340 -0.001 0.000 0.275 42 L C 0.373 177.307 176.870 0.107 0.000 1.022 42 L CA -0.822 54.077 54.840 0.098 0.000 0.812 42 L CB 1.825 43.912 42.059 0.047 0.000 1.257 42 L HN 0.586 nan 8.230 nan 0.000 0.435 43 S N 0.988 116.755 115.700 0.112 0.000 2.681 43 S HA 0.459 4.928 4.470 -0.001 0.000 0.270 43 S C 1.147 175.790 174.600 0.071 0.000 1.209 43 S CA -0.129 58.136 58.200 0.109 0.000 0.988 43 S CB 1.496 64.761 63.200 0.109 0.000 1.006 43 S HN 0.704 nan 8.310 nan 0.000 0.558 44 A N 0.708 123.568 122.820 0.066 0.000 1.978 44 A HA 0.114 4.434 4.320 -0.001 0.000 0.220 44 A C 1.938 179.543 177.584 0.036 0.000 1.170 44 A CA 1.569 53.634 52.037 0.047 0.000 0.636 44 A CB -1.585 17.443 19.000 0.047 0.000 0.810 44 A HN 1.196 nan 8.150 nan 0.000 0.448 45 G N -1.721 107.102 108.800 0.037 0.000 3.181 45 G HA2 0.332 4.292 3.960 -0.001 0.000 0.219 45 G HA3 0.332 4.292 3.960 -0.001 0.000 0.219 45 G C 0.280 175.191 174.900 0.018 0.000 1.182 45 G CA 0.505 45.620 45.100 0.025 0.000 0.791 45 G HN 0.589 nan 8.290 nan 0.000 0.537 46 E N -0.713 119.501 120.200 0.024 0.000 3.070 46 E HA -0.152 4.197 4.350 -0.001 0.000 0.285 46 E C -0.493 176.112 176.600 0.009 0.000 0.972 46 E CA 0.086 56.496 56.400 0.015 0.000 0.915 46 E CB -1.273 28.427 29.700 0.001 0.000 1.466 46 E HN 0.431 nan 8.360 nan 0.000 0.432 47 N N 0.776 119.492 118.700 0.026 0.000 2.514 47 N HA 0.220 4.959 4.740 -0.001 0.000 0.277 47 N C 0.221 175.764 175.510 0.053 0.000 1.126 47 N CA 0.043 53.105 53.050 0.019 0.000 0.978 47 N CB 0.604 39.115 38.487 0.041 0.000 1.106 47 N HN 0.135 nan 8.380 nan 0.000 0.461 48 I N 3.680 124.266 120.570 0.028 0.000 2.260 48 I HA 0.016 4.186 4.170 -0.001 0.000 0.297 48 I C 1.619 177.848 176.117 0.188 0.000 1.143 48 I CA -0.174 61.191 61.300 0.108 0.000 1.271 48 I CB 0.202 38.250 38.000 0.079 0.000 1.461 48 I HN 0.367 nan 8.210 nan 0.000 0.530 49 L N 5.404 126.761 121.223 0.224 0.000 2.017 49 L HA -0.052 4.287 4.340 -0.001 0.000 0.208 49 L C 0.601 177.647 176.870 0.293 0.000 1.073 49 L CA 1.335 56.348 54.840 0.289 0.000 0.745 49 L CB -0.229 42.032 42.059 0.336 0.000 0.894 49 L HN 0.463 nan 8.230 nan 0.000 0.432 50 L N -0.837 120.492 121.223 0.177 0.000 2.441 50 L HA 0.396 4.736 4.340 -0.001 0.000 0.270 50 L C -0.935 176.065 176.870 0.216 0.000 0.973 50 L CA -0.410 54.442 54.840 0.020 0.000 0.842 50 L CB 1.313 43.039 42.059 -0.556 0.000 1.239 50 L HN -0.027 nan 8.230 nan 0.000 0.406 51 H N 5.225 124.368 119.070 0.122 0.000 2.504 51 H HA 0.635 5.190 4.556 -0.001 0.000 0.322 51 H C -1.148 174.215 175.328 0.058 0.000 1.055 51 H CA -0.343 55.805 56.048 0.167 0.000 1.231 51 H CB 0.928 30.843 29.762 0.255 0.000 1.417 51 H HN 0.610 nan 8.280 nan 0.000 0.472 52 I N 4.495 124.938 120.570 -0.211 0.000 2.354 52 I HA 0.163 4.332 4.170 -0.001 0.000 0.286 52 I C -0.249 175.629 176.117 -0.398 0.000 1.007 52 I CA -0.465 60.697 61.300 -0.230 0.000 1.167 52 I CB 1.369 39.458 38.000 0.149 0.000 1.320 52 I HN 0.475 nan 8.210 nan 0.000 0.458 53 S N 7.855 123.238 115.700 -0.529 0.000 2.594 53 S HA 0.566 5.035 4.470 -0.001 0.000 0.322 53 S C -0.432 174.025 174.600 -0.238 0.000 1.085 53 S CA -0.522 57.440 58.200 -0.397 0.000 1.116 53 S CB 0.216 63.177 63.200 -0.399 0.000 0.979 53 S HN 0.428 nan 8.310 nan 0.000 0.465 54 I N 5.572 126.071 120.570 -0.119 0.000 2.312 54 I HA 0.384 4.553 4.170 -0.001 0.000 0.291 54 I C 0.422 176.424 176.117 -0.192 0.000 1.031 54 I CA -0.196 61.070 61.300 -0.057 0.000 1.293 54 I CB 0.711 38.763 38.000 0.086 0.000 1.403 54 I HN 0.421 nan 8.210 nan 0.000 0.484 55 R N 8.070 128.426 120.500 -0.241 0.000 2.363 55 R HA 0.254 4.593 4.340 -0.001 0.000 0.297 55 R C -1.914 174.115 176.300 -0.452 0.000 1.208 55 R CA -1.440 54.486 56.100 -0.291 0.000 1.121 55 R CB 1.130 31.315 30.300 -0.192 0.000 1.124 55 R HN 0.403 nan 8.270 nan 0.000 0.561 56 P HA -0.159 nan 4.420 nan 0.000 0.218 56 P C 1.221 178.319 177.300 -0.337 0.000 1.149 56 P CA 1.309 63.944 63.100 -0.776 0.000 0.817 56 P CB 0.367 31.692 31.700 -0.624 0.000 0.785 57 G N 0.258 108.912 108.800 -0.244 0.000 2.432 57 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.219 57 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.219 57 G C 1.550 176.383 174.900 -0.111 0.000 1.135 57 G CA 0.347 45.360 45.100 -0.145 0.000 0.767 57 G HN 0.327 nan 8.290 nan 0.000 0.550 58 E N -0.162 119.962 120.200 -0.126 0.000 2.474 58 E HA 0.014 4.363 4.350 -0.001 0.000 0.195 58 E C 0.596 177.161 176.600 -0.058 0.000 1.039 58 E CA -0.191 56.160 56.400 -0.080 0.000 0.881 58 E CB 0.065 29.717 29.700 -0.080 0.000 0.970 58 E HN 0.252 nan 8.360 nan 0.000 0.486 59 N N 0.353 119.001 118.700 -0.088 0.000 2.738 59 N HA -0.178 4.561 4.740 -0.001 0.000 0.249 59 N C -1.583 173.968 175.510 0.068 0.000 1.047 59 N CA 0.813 53.868 53.050 0.008 0.000 0.707 59 N CB -1.075 37.447 38.487 0.060 0.000 0.937 59 N HN 0.118 nan 8.380 nan 0.000 0.545 60 V N 0.147 120.068 119.914 0.012 0.000 3.216 60 V HA 0.656 4.776 4.120 -0.001 0.000 0.302 60 V C -0.973 175.124 176.094 0.004 0.000 1.286 60 V CA -0.922 61.404 62.300 0.043 0.000 1.048 60 V CB 2.046 33.873 31.823 0.007 0.000 1.081 60 V HN 0.136 nan 8.190 nan 0.000 0.442 61 I N 3.671 124.238 120.570 -0.005 0.000 2.436 61 I HA 0.551 4.720 4.170 -0.001 0.000 0.289 61 I C -0.787 175.182 176.117 -0.246 0.000 1.010 61 I CA -0.844 60.379 61.300 -0.128 0.000 1.098 61 I CB 1.944 39.867 38.000 -0.128 0.000 1.266 61 I HN 0.285 nan 8.210 nan 0.000 0.434 62 V N 6.731 126.432 119.914 -0.355 0.000 2.483 62 V HA 0.474 4.593 4.120 -0.001 0.000 0.295 62 V C -0.596 175.193 176.094 -0.508 0.000 1.035 62 V CA -0.496 61.630 62.300 -0.290 0.000 0.896 62 V CB 1.775 33.501 31.823 -0.162 0.000 0.986 62 V HN 0.378 nan 8.190 nan 0.000 0.447 63 F N 3.499 123.452 119.950 0.005 0.000 2.508 63 F HA 0.697 5.224 4.527 -0.001 0.000 0.325 63 F C 0.351 176.153 175.800 0.004 0.000 1.090 63 F CA -0.342 57.593 58.000 -0.110 0.000 0.945 63 F CB 1.990 40.847 39.000 -0.238 0.000 1.156 63 F HN 0.490 nan 8.300 nan 0.000 0.463 64 N N -0.129 118.687 118.700 0.192 0.000 3.261 64 N HA 0.556 5.295 4.740 -0.001 0.000 0.248 64 N C -1.853 173.981 175.510 0.540 0.000 1.498 64 N CA -0.539 52.756 53.050 0.408 0.000 0.884 64 N CB 2.182 40.831 38.487 0.269 0.000 1.428 64 N HN 0.493 nan 8.380 nan 0.000 0.517 65 S N -0.541 115.541 115.700 0.637 0.000 2.570 65 S HA 0.857 5.327 4.470 -0.001 0.000 0.270 65 S C -1.372 173.406 174.600 0.296 0.000 1.149 65 S CA -0.839 57.656 58.200 0.492 0.000 0.837 65 S CB 2.533 65.999 63.200 0.444 0.000 1.124 65 S HN 0.785 nan 8.310 nan 0.000 0.465 66 R N 0.283 120.789 120.500 0.010 0.000 2.709 66 R HA 0.541 4.881 4.340 -0.001 0.000 0.270 66 R C -1.965 174.225 176.300 -0.183 0.000 1.038 66 R CA -0.962 55.008 56.100 -0.217 0.000 0.872 66 R CB 0.232 30.075 30.300 -0.762 0.000 1.259 66 R HN 0.490 nan 8.270 nan 0.000 0.473 67 L N 2.260 123.392 121.223 -0.150 0.000 2.456 67 L HA 0.293 4.633 4.340 -0.001 0.000 0.257 67 L C 1.846 178.628 176.870 -0.147 0.000 1.162 67 L CA -0.572 54.208 54.840 -0.099 0.000 0.808 67 L CB 0.759 42.782 42.059 -0.059 0.000 1.136 67 L HN 0.873 nan 8.230 nan 0.000 0.466 68 K N 1.209 121.553 120.400 -0.094 0.000 2.059 68 K HA -0.171 4.148 4.320 -0.001 0.000 0.212 68 K C 0.486 177.019 176.600 -0.111 0.000 1.050 68 K CA 1.770 58.001 56.287 -0.094 0.000 0.927 68 K CB 0.097 32.567 32.500 -0.049 0.000 0.714 68 K HN 0.602 nan 8.250 nan 0.000 0.447 69 N N 0.399 119.045 118.700 -0.090 0.000 2.610 69 N HA 0.177 4.916 4.740 -0.001 0.000 0.309 69 N C -0.540 174.916 175.510 -0.090 0.000 1.536 69 N CA 0.044 53.045 53.050 -0.082 0.000 0.954 69 N CB 1.495 39.952 38.487 -0.050 0.000 1.310 69 N HN 0.246 nan 8.380 nan 0.000 0.502 70 G N -0.908 107.809 108.800 -0.137 0.000 2.730 70 G HA2 0.732 4.691 3.960 -0.001 0.000 0.289 70 G HA3 0.732 4.691 3.960 -0.001 0.000 0.289 70 G C -0.986 173.799 174.900 -0.192 0.000 1.341 70 G CA -0.537 44.487 45.100 -0.127 0.000 0.932 70 G HN 0.201 nan 8.290 nan 0.000 0.481 71 A N -0.817 121.928 122.820 -0.126 0.000 2.271 71 A HA 0.676 4.996 4.320 -0.001 0.000 0.288 71 A C -0.617 176.897 177.584 -0.116 0.000 1.094 71 A CA -0.613 51.358 52.037 -0.109 0.000 0.828 71 A CB 0.356 19.359 19.000 0.005 0.000 1.091 71 A HN 0.610 nan 8.150 nan 0.000 0.493 72 W N -0.016 121.289 121.300 0.007 0.000 2.137 72 W HA 0.435 5.094 4.660 -0.001 0.000 0.344 72 W C 1.042 177.588 176.519 0.046 0.000 1.286 72 W CA 0.920 58.275 57.345 0.016 0.000 1.240 72 W CB 0.629 30.088 29.460 -0.002 0.000 1.141 72 W HN 0.912 nan 8.180 nan 0.000 0.579 73 G N 1.676 110.706 108.800 0.383 0.000 2.583 73 G HA2 0.528 4.488 3.960 -0.001 0.000 0.280 73 G HA3 0.528 4.488 3.960 -0.001 0.000 0.280 73 G C -2.461 172.588 174.900 0.248 0.000 1.376 73 G CA -1.294 43.960 45.100 0.257 0.000 1.043 73 G HN 0.260 nan 8.290 nan 0.000 0.538 74 P HA 0.138 nan 4.420 nan 0.000 0.268 74 P C -0.529 176.892 177.300 0.202 0.000 1.205 74 P CA 0.214 63.414 63.100 0.166 0.000 0.771 74 P CB 1.154 32.934 31.700 0.133 0.000 0.858 75 E N 1.633 121.928 120.200 0.159 0.000 2.319 75 E HA 0.248 4.597 4.350 -0.001 0.000 0.268 75 E C -0.221 176.499 176.600 0.200 0.000 1.050 75 E CA -0.473 56.026 56.400 0.164 0.000 0.878 75 E CB 0.931 30.676 29.700 0.075 0.000 1.066 75 E HN 0.440 nan 8.360 nan 0.000 0.406 76 E N 2.059 122.423 120.200 0.273 0.000 2.191 76 E HA 0.312 4.661 4.350 -0.001 0.000 0.263 76 E C -0.784 176.004 176.600 0.314 0.000 0.881 76 E CA -0.485 56.101 56.400 0.311 0.000 0.757 76 E CB 1.742 31.705 29.700 0.438 0.000 1.147 76 E HN 0.202 nan 8.360 nan 0.000 0.414 77 R N 2.672 123.307 120.500 0.224 0.000 2.664 77 R HA 0.683 5.022 4.340 -0.001 0.000 0.286 77 R C -0.069 176.351 176.300 0.200 0.000 0.967 77 R CA -0.718 55.490 56.100 0.180 0.000 0.933 77 R CB 1.582 31.941 30.300 0.098 0.000 1.146 77 R HN 0.540 nan 8.270 nan 0.000 0.468 78 I N -2.018 118.666 120.570 0.189 0.000 3.095 78 I HA 0.607 4.776 4.170 -0.001 0.000 0.310 78 I C -2.826 173.356 176.117 0.107 0.000 1.196 78 I CA -3.308 58.096 61.300 0.175 0.000 0.985 78 I CB 2.610 40.772 38.000 0.271 0.000 1.250 78 I HN 0.277 nan 8.210 nan 0.000 0.446 79 P HA 0.051 nan 4.420 nan 0.000 0.269 79 P C -0.682 176.642 177.300 0.040 0.000 1.209 79 P CA 0.171 63.304 63.100 0.056 0.000 0.776 79 P CB 0.307 32.022 31.700 0.026 0.000 0.876 80 Y N 3.969 124.241 120.300 -0.048 0.000 2.301 80 Y HA 0.261 4.810 4.550 -0.001 0.000 0.295 80 Y C 0.963 176.833 175.900 -0.051 0.000 1.119 80 Y CA 0.527 58.596 58.100 -0.052 0.000 1.162 80 Y CB -0.624 37.843 38.460 0.012 0.000 1.046 80 Y HN 0.374 nan 8.280 nan 0.000 0.538 81 A N 1.392 124.136 122.820 -0.126 0.000 2.555 81 A HA 0.039 4.359 4.320 -0.001 0.000 0.233 81 A C 0.538 177.969 177.584 -0.255 0.000 1.060 81 A CA 0.529 52.442 52.037 -0.207 0.000 0.759 81 A CB -0.550 18.416 19.000 -0.056 0.000 0.995 81 A HN 0.607 nan 8.150 nan 0.000 0.506 82 E N 0.063 120.100 120.200 -0.272 0.000 2.297 82 E HA -0.213 4.137 4.350 -0.001 0.000 0.228 82 E C 0.254 176.738 176.600 -0.194 0.000 1.213 82 E CA 0.833 57.068 56.400 -0.276 0.000 0.712 82 E CB -0.686 28.868 29.700 -0.244 0.000 1.202 82 E HN 0.613 nan 8.360 nan 0.000 0.376 83 K N -0.896 119.332 120.400 -0.287 0.000 2.412 83 K HA 0.207 4.526 4.320 -0.001 0.000 0.201 83 K C 0.388 176.718 176.600 -0.450 0.000 1.275 83 K CA 0.728 56.735 56.287 -0.467 0.000 0.910 83 K CB 0.401 32.239 32.500 -1.104 0.000 1.346 83 K HN 0.037 nan 8.250 nan 0.000 0.490 84 F N 1.837 121.745 119.950 -0.070 0.000 2.404 84 F HA 0.421 4.947 4.527 -0.001 0.000 0.339 84 F C 0.790 176.545 175.800 -0.075 0.000 1.105 84 F CA -0.840 57.116 58.000 -0.073 0.000 1.087 84 F CB 1.239 40.197 39.000 -0.071 0.000 1.143 84 F HN -0.272 nan 8.300 nan 0.000 0.491 85 R N 5.386 125.919 120.500 0.056 0.000 2.247 85 R HA 0.359 4.699 4.340 -0.001 0.000 0.329 85 R C -2.801 173.486 176.300 -0.022 0.000 1.014 85 R CA -1.901 54.215 56.100 0.026 0.000 0.907 85 R CB 0.848 31.034 30.300 -0.191 0.000 1.146 85 R HN 0.306 nan 8.270 nan 0.000 0.499 86 P HA 0.125 nan 4.420 nan 0.000 0.272 86 P C -2.169 175.168 177.300 0.061 0.000 1.230 86 P CA -0.989 62.121 63.100 0.017 0.000 0.788 86 P CB 0.917 32.637 31.700 0.035 0.000 0.949 87 P HA 0.088 nan 4.420 nan 0.000 0.251 87 P C -0.197 177.183 177.300 0.133 0.000 1.223 87 P CA 0.554 63.737 63.100 0.138 0.000 0.796 87 P CB 0.276 32.039 31.700 0.106 0.000 1.068 88 N N 1.844 120.592 118.700 0.079 0.000 2.886 88 N HA 0.211 4.951 4.740 -0.001 0.000 0.285 88 N C -2.606 172.913 175.510 0.015 0.000 1.706 88 N CA -1.501 51.577 53.050 0.047 0.000 0.904 88 N CB 1.040 39.537 38.487 0.017 0.000 1.224 88 N HN 0.218 nan 8.380 nan 0.000 0.488 89 P HA 0.024 nan 4.420 nan 0.000 0.269 89 P C -0.407 176.839 177.300 -0.090 0.000 1.215 89 P CA 0.171 63.300 63.100 0.047 0.000 0.780 89 P CB 1.276 33.094 31.700 0.196 0.000 0.898 90 S N 1.008 116.706 115.700 -0.002 0.000 2.618 90 S HA 0.781 5.250 4.470 -0.001 0.000 0.277 90 S C -0.869 173.742 174.600 0.019 0.000 1.138 90 S CA -0.848 57.299 58.200 -0.088 0.000 0.844 90 S CB 1.202 64.346 63.200 -0.093 0.000 1.127 90 S HN 0.333 nan 8.310 nan 0.000 0.474 91 I N 1.160 121.664 120.570 -0.110 0.000 2.569 91 I HA 0.442 4.611 4.170 -0.001 0.000 0.290 91 I C -1.002 175.000 176.117 -0.191 0.000 1.088 91 I CA -0.501 60.721 61.300 -0.131 0.000 1.047 91 I CB 2.673 40.590 38.000 -0.138 0.000 1.237 91 I HN 0.667 nan 8.210 nan 0.000 0.421 92 T N 5.159 119.582 114.554 -0.218 0.000 2.840 92 T HA 0.511 4.861 4.350 -0.001 0.000 0.287 92 T C -0.488 174.126 174.700 -0.144 0.000 0.991 92 T CA -0.480 61.537 62.100 -0.137 0.000 0.964 92 T CB 1.948 70.750 68.868 -0.110 0.000 0.954 92 T HN 0.178 nan 8.240 nan 0.000 0.438 93 V N 5.266 125.149 119.914 -0.051 0.000 2.448 93 V HA 0.562 4.681 4.120 -0.001 0.000 0.295 93 V C -0.324 175.862 176.094 0.153 0.000 1.025 93 V CA -0.769 61.508 62.300 -0.038 0.000 0.859 93 V CB 1.402 33.082 31.823 -0.238 0.000 0.988 93 V HN 0.796 nan 8.190 nan 0.000 0.431 94 I N 3.406 124.035 120.570 0.099 0.000 2.509 94 I HA 0.412 4.581 4.170 -0.001 0.000 0.293 94 I C -0.676 175.393 176.117 -0.079 0.000 1.020 94 I CA -0.541 60.745 61.300 -0.024 0.000 1.088 94 I CB 2.182 40.070 38.000 -0.187 0.000 1.267 94 I HN 0.504 nan 8.210 nan 0.000 0.430 95 D N 5.373 125.644 120.400 -0.215 0.000 2.347 95 D HA 0.149 4.788 4.640 -0.001 0.000 0.235 95 D C 0.156 176.201 176.300 -0.426 0.000 1.149 95 D CA 0.002 53.830 54.000 -0.287 0.000 0.850 95 D CB 0.650 41.258 40.800 -0.321 0.000 1.061 95 D HN 0.473 nan 8.370 nan 0.000 0.487 96 H N 2.981 121.953 119.070 -0.163 0.000 2.488 96 H HA 0.235 4.790 4.556 -0.001 0.000 0.294 96 H C 1.500 176.741 175.328 -0.145 0.000 1.088 96 H CA 0.411 56.389 56.048 -0.116 0.000 1.086 96 H CB 0.783 30.514 29.762 -0.051 0.000 1.569 96 H HN 0.753 nan 8.280 nan 0.000 0.548 97 G N 2.336 111.061 108.800 -0.125 0.000 5.045 97 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.229 97 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.229 97 G C 1.094 175.913 174.900 -0.136 0.000 1.440 97 G CA 0.541 45.572 45.100 -0.115 0.000 0.936 97 G HN 0.509 nan 8.290 nan 0.000 0.690 98 D N 1.613 121.953 120.400 -0.101 0.000 2.360 98 D HA 0.217 4.857 4.640 -0.001 0.000 0.210 98 D C 1.142 177.371 176.300 -0.118 0.000 1.047 98 D CA 1.081 55.021 54.000 -0.100 0.000 0.854 98 D CB 0.028 40.785 40.800 -0.073 0.000 0.936 98 D HN 1.066 nan 8.370 nan 0.000 0.514 99 R N -1.745 118.674 120.500 -0.136 0.000 2.712 99 R HA 0.517 4.856 4.340 -0.001 0.000 0.272 99 R C -1.648 174.593 176.300 -0.097 0.000 1.032 99 R CA -0.911 55.139 56.100 -0.083 0.000 0.874 99 R CB 0.255 30.575 30.300 0.034 0.000 1.256 99 R HN -0.158 nan 8.270 nan 0.000 0.468 100 F N 0.672 120.734 119.950 0.187 0.000 2.422 100 F HA 0.373 4.900 4.527 -0.001 0.000 0.333 100 F C 0.418 176.306 175.800 0.147 0.000 1.095 100 F CA -0.560 57.525 58.000 0.142 0.000 1.038 100 F CB 2.149 41.187 39.000 0.062 0.000 1.156 100 F HN 0.409 nan 8.300 nan 0.000 0.483 101 Q N 3.427 123.422 119.800 0.326 0.000 2.307 101 Q HA 0.585 4.924 4.340 -0.001 0.000 0.262 101 Q C -1.639 174.284 176.000 -0.129 0.000 0.961 101 Q CA -0.748 55.081 55.803 0.043 0.000 0.882 101 Q CB 1.239 30.137 28.738 0.267 0.000 1.264 101 Q HN 0.621 nan 8.270 nan 0.000 0.446 102 I N 3.783 124.151 120.570 -0.337 0.000 2.418 102 I HA 0.444 4.613 4.170 -0.001 0.000 0.287 102 I C -0.448 175.335 176.117 -0.555 0.000 1.008 102 I CA -0.268 60.786 61.300 -0.410 0.000 1.104 102 I CB 1.786 39.547 38.000 -0.397 0.000 1.264 102 I HN 0.478 nan 8.210 nan 0.000 0.438 103 R N 5.195 125.367 120.500 -0.547 0.000 2.562 103 R HA 0.702 5.041 4.340 -0.001 0.000 0.298 103 R C -0.966 174.967 176.300 -0.612 0.000 0.961 103 R CA -0.559 55.254 56.100 -0.479 0.000 0.881 103 R CB 1.809 31.957 30.300 -0.253 0.000 1.159 103 R HN 0.369 nan 8.270 nan 0.000 0.450 104 F N -0.086 119.781 119.950 -0.138 0.000 2.635 104 F HA 0.239 4.765 4.527 -0.001 0.000 0.362 104 F C 1.598 177.262 175.800 -0.227 0.000 1.182 104 F CA -0.605 57.272 58.000 -0.205 0.000 1.119 104 F CB 0.576 39.338 39.000 -0.397 0.000 1.713 104 F HN 0.426 nan 8.300 nan 0.000 0.512 105 D N -1.332 119.019 120.400 -0.081 0.000 2.249 105 D HA -0.006 4.633 4.640 -0.001 0.000 0.205 105 D C -0.470 175.518 176.300 -0.521 0.000 0.962 105 D CA 1.426 55.218 54.000 -0.347 0.000 0.860 105 D CB 0.200 40.711 40.800 -0.481 0.000 0.955 105 D HN 0.212 nan 8.370 nan 0.000 0.505 106 Y N -0.529 119.733 120.300 -0.063 0.000 2.602 106 Y HA 0.472 5.021 4.550 -0.001 0.000 0.342 106 Y C 1.076 176.952 175.900 -0.040 0.000 1.029 106 Y CA -0.708 57.354 58.100 -0.064 0.000 1.080 106 Y CB 1.944 40.345 38.460 -0.099 0.000 1.284 106 Y HN 0.024 nan 8.280 nan 0.000 0.485 107 G N 0.536 109.430 108.800 0.156 0.000 2.855 107 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.352 107 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.352 107 G C -0.306 174.627 174.900 0.056 0.000 1.415 107 G CA -0.587 44.563 45.100 0.083 0.000 0.871 107 G HN 1.013 nan 8.290 nan 0.000 0.543 108 T N -1.269 113.312 114.554 0.045 0.000 2.868 108 T HA 0.611 4.960 4.350 -0.001 0.000 0.292 108 T C 0.962 175.655 174.700 -0.011 0.000 1.028 108 T CA 0.428 62.544 62.100 0.028 0.000 1.059 108 T CB 1.210 70.106 68.868 0.047 0.000 0.991 108 T HN 1.377 nan 8.240 nan 0.000 0.531 109 S N 0.812 116.464 115.700 -0.080 0.000 2.573 109 S HA 0.330 4.800 4.470 -0.001 0.000 0.277 109 S C 0.060 174.440 174.600 -0.366 0.000 1.346 109 S CA -0.520 57.515 58.200 -0.276 0.000 1.034 109 S CB -0.195 62.748 63.200 -0.428 0.000 0.879 109 S HN 0.542 nan 8.310 nan 0.000 0.528 110 I N 2.073 122.377 120.570 -0.443 0.000 2.412 110 I HA 0.368 4.537 4.170 -0.001 0.000 0.296 110 I C -0.850 174.918 176.117 -0.581 0.000 0.987 110 I CA -0.291 60.805 61.300 -0.340 0.000 1.180 110 I CB 0.813 38.704 38.000 -0.183 0.000 1.340 110 I HN 0.496 nan 8.210 nan 0.000 0.455 111 Y N 5.332 125.591 120.300 -0.069 0.000 2.341 111 Y HA 0.465 5.014 4.550 -0.001 0.000 0.338 111 Y C -0.904 175.003 175.900 0.012 0.000 0.965 111 Y CA -0.676 57.407 58.100 -0.027 0.000 1.108 111 Y CB 1.483 39.925 38.460 -0.030 0.000 1.180 111 Y HN 0.437 nan 8.280 nan 0.000 0.458 112 Y N 3.870 124.192 120.300 0.037 0.000 2.338 112 Y HA 0.404 4.953 4.550 -0.001 0.000 0.328 112 Y C -0.442 175.544 175.900 0.143 0.000 0.965 112 Y CA -1.237 56.885 58.100 0.036 0.000 1.208 112 Y CB 0.597 39.025 38.460 -0.053 0.000 1.132 112 Y HN 0.659 nan 8.280 nan 0.000 0.469 113 N N 5.608 124.166 118.700 -0.236 0.000 2.458 113 N HA 0.023 4.762 4.740 -0.001 0.000 0.258 113 N C -0.706 174.645 175.510 -0.266 0.000 1.219 113 N CA 0.058 52.986 53.050 -0.202 0.000 0.902 113 N CB 0.641 39.019 38.487 -0.182 0.000 1.076 113 N HN 0.519 nan 8.380 nan 0.000 0.455 114 K N 2.022 122.375 120.400 -0.078 0.000 2.382 114 K HA 0.034 4.353 4.320 -0.001 0.000 0.275 114 K C 0.736 177.346 176.600 0.016 0.000 1.009 114 K CA 0.411 56.723 56.287 0.041 0.000 0.970 114 K CB 0.910 33.396 32.500 -0.023 0.000 0.934 114 K HN 0.546 nan 8.250 nan 0.000 0.479 115 R N 1.478 122.050 120.500 0.120 0.000 2.342 115 R HA 0.260 4.599 4.340 -0.001 0.000 0.204 115 R C 0.234 176.604 176.300 0.117 0.000 0.882 115 R CA 0.181 56.339 56.100 0.098 0.000 1.041 115 R CB 0.556 30.943 30.300 0.145 0.000 1.188 115 R HN 0.454 nan 8.270 nan 0.000 0.598 116 I N 3.208 123.876 120.570 0.163 0.000 2.411 116 I HA 0.152 4.321 4.170 -0.001 0.000 0.284 116 I C -0.413 175.784 176.117 0.132 0.000 1.012 116 I CA -0.779 60.604 61.300 0.137 0.000 1.119 116 I CB 1.782 39.876 38.000 0.156 0.000 1.261 116 I HN -0.026 nan 8.210 nan 0.000 0.448 117 K N 6.144 126.595 120.400 0.086 0.000 2.142 117 K HA 0.470 4.789 4.320 -0.001 0.000 0.250 117 K C -0.591 176.055 176.600 0.076 0.000 1.148 117 K CA -0.262 56.067 56.287 0.069 0.000 1.040 117 K CB 0.537 33.059 32.500 0.037 0.000 1.569 117 K HN 0.555 nan 8.250 nan 0.000 0.361 118 E N 1.749 122.015 120.200 0.109 0.000 2.413 118 E HA 0.262 4.611 4.350 -0.001 0.000 0.277 118 E C -1.071 175.622 176.600 0.155 0.000 0.958 118 E CA -1.150 55.317 56.400 0.113 0.000 0.779 118 E CB 1.678 31.447 29.700 0.116 0.000 1.278 118 E HN 0.436 nan 8.360 nan 0.000 0.456 119 N N 0.239 119.028 118.700 0.148 0.000 2.495 119 N HA 0.451 5.190 4.740 -0.001 0.000 0.280 119 N C -0.845 174.809 175.510 0.240 0.000 1.168 119 N CA -0.303 52.865 53.050 0.197 0.000 0.978 119 N CB 1.474 40.047 38.487 0.144 0.000 1.191 119 N HN 0.479 nan 8.380 nan 0.000 0.497 120 A N 0.044 123.070 122.820 0.344 0.000 2.331 120 A HA 0.604 4.923 4.320 -0.001 0.000 0.283 120 A C 0.565 178.281 177.584 0.220 0.000 1.142 120 A CA -0.312 51.907 52.037 0.304 0.000 0.812 120 A CB 0.420 19.668 19.000 0.413 0.000 1.074 120 A HN 0.724 nan 8.150 nan 0.000 0.497 121 A N 1.208 124.104 122.820 0.126 0.000 2.382 121 A HA 0.669 4.988 4.320 -0.001 0.000 0.228 121 A C 0.749 178.338 177.584 0.009 0.000 1.217 121 A CA 0.942 53.026 52.037 0.078 0.000 0.923 121 A CB -0.126 18.914 19.000 0.066 0.000 0.979 121 A HN 2.174 nan 8.150 nan 0.000 0.515 122 A N -0.634 122.167 122.820 -0.032 0.000 2.610 122 A HA 0.716 5.036 4.320 -0.001 0.000 0.291 122 A C -1.542 175.897 177.584 -0.243 0.000 1.086 122 A CA -0.401 51.559 52.037 -0.128 0.000 0.677 122 A CB 0.666 19.623 19.000 -0.072 0.000 1.278 122 A HN 0.246 nan 8.150 nan 0.000 0.414 123 I N 0.746 121.120 120.570 -0.328 0.000 2.466 123 I HA 0.612 4.781 4.170 -0.001 0.000 0.289 123 I C 0.314 176.311 176.117 -0.199 0.000 1.026 123 I CA -0.562 60.457 61.300 -0.468 0.000 1.078 123 I CB 1.959 39.541 38.000 -0.697 0.000 1.249 123 I HN 0.847 nan 8.210 nan 0.000 0.429 124 A N 5.603 128.361 122.820 -0.102 0.000 2.311 124 A HA 0.783 5.102 4.320 -0.001 0.000 0.334 124 A C -1.715 175.926 177.584 0.095 0.000 1.139 124 A CA -0.380 51.668 52.037 0.018 0.000 0.830 124 A CB 1.466 20.484 19.000 0.030 0.000 1.234 124 A HN 0.611 nan 8.150 nan 0.000 0.483 125 Y N 2.324 122.559 120.300 -0.107 0.000 2.331 125 Y HA 0.491 5.040 4.550 -0.001 0.000 0.326 125 Y C -1.415 174.352 175.900 -0.222 0.000 1.020 125 Y CA -2.016 55.908 58.100 -0.294 0.000 1.136 125 Y CB 1.386 39.724 38.460 -0.204 0.000 1.157 125 Y HN 0.698 nan 8.280 nan 0.000 0.444 126 N N 4.067 122.642 118.700 -0.209 0.000 2.229 126 N HA 0.883 5.622 4.740 -0.001 0.000 0.298 126 N C -1.665 173.667 175.510 -0.297 0.000 1.114 126 N CA -0.520 52.375 53.050 -0.258 0.000 0.776 126 N CB 2.249 40.673 38.487 -0.104 0.000 1.501 126 N HN 0.762 nan 8.380 nan 0.000 0.474 127 A N 0.536 123.178 122.820 -0.298 0.000 2.596 127 A HA 0.274 4.593 4.320 -0.001 0.000 0.305 127 A C -0.006 177.453 177.584 -0.209 0.000 1.032 127 A CA -0.526 51.361 52.037 -0.249 0.000 0.776 127 A CB 0.621 19.448 19.000 -0.290 0.000 1.253 127 A HN 0.632 nan 8.150 nan 0.000 0.402 128 E N 0.579 120.683 120.200 -0.161 0.000 2.122 128 E HA -0.056 4.294 4.350 -0.001 0.000 0.190 128 E C 0.275 176.794 176.600 -0.135 0.000 0.977 128 E CA 1.119 57.440 56.400 -0.131 0.000 0.820 128 E CB 0.190 29.826 29.700 -0.106 0.000 0.770 128 E HN 0.517 nan 8.360 nan 0.000 0.462 129 N N 0.573 119.181 118.700 -0.152 0.000 2.726 129 N HA 0.021 4.760 4.740 -0.001 0.000 0.253 129 N C -1.422 173.974 175.510 -0.190 0.000 1.530 129 N CA -0.065 52.894 53.050 -0.152 0.000 0.772 129 N CB 1.036 39.441 38.487 -0.138 0.000 1.220 129 N HN -0.141 nan 8.380 nan 0.000 0.508 130 S N 1.302 116.886 115.700 -0.193 0.000 2.573 130 S HA -0.056 4.414 4.470 -0.001 0.000 0.297 130 S C 1.282 175.723 174.600 -0.266 0.000 1.280 130 S CA -0.213 57.866 58.200 -0.203 0.000 1.061 130 S CB 0.254 63.383 63.200 -0.118 0.000 0.812 130 S HN 0.529 nan 8.310 nan 0.000 0.500 131 L N 5.578 126.524 121.223 -0.461 0.000 2.395 131 L HA 0.370 4.709 4.340 -0.001 0.000 0.218 131 L C 0.018 176.530 176.870 -0.596 0.000 1.130 131 L CA 1.310 55.721 54.840 -0.715 0.000 0.826 131 L CB -0.479 40.953 42.059 -1.044 0.000 0.941 131 L HN 0.682 nan 8.230 nan 0.000 0.451 132 F N -2.053 117.915 119.950 0.029 0.000 2.613 132 F HA 0.419 4.946 4.527 -0.001 0.000 0.342 132 F C 1.071 176.944 175.800 0.121 0.000 1.066 132 F CA -1.097 56.964 58.000 0.101 0.000 1.002 132 F CB 0.736 39.831 39.000 0.157 0.000 1.319 132 F HN -0.254 nan 8.300 nan 0.000 0.495 133 S N -0.094 115.807 115.700 0.336 0.000 2.589 133 S HA 0.346 4.815 4.470 -0.001 0.000 0.265 133 S C -0.353 174.384 174.600 0.229 0.000 1.342 133 S CA -0.576 57.740 58.200 0.193 0.000 1.005 133 S CB 1.372 64.641 63.200 0.115 0.000 0.909 133 S HN 0.586 nan 8.310 nan 0.000 0.555 134 S N 2.178 117.949 115.700 0.119 0.000 2.707 134 S HA 0.586 5.055 4.470 -0.001 0.000 0.303 134 S C -2.349 172.186 174.600 -0.109 0.000 1.132 134 S CA -1.292 56.959 58.200 0.084 0.000 1.046 134 S CB 0.751 64.005 63.200 0.091 0.000 1.004 134 S HN 0.798 nan 8.310 nan 0.000 0.483 135 P HA 0.481 nan 4.420 nan 0.000 0.297 135 P C -0.718 176.519 177.300 -0.106 0.000 1.303 135 P CA -0.520 62.309 63.100 -0.452 0.000 0.753 135 P CB 0.407 31.408 31.700 -1.165 0.000 1.281 136 V N -4.532 115.362 119.914 -0.034 0.000 2.715 136 V HA 0.505 4.624 4.120 -0.001 0.000 0.310 136 V C 0.055 176.151 176.094 0.003 0.000 1.054 136 V CA -0.630 61.653 62.300 -0.028 0.000 0.928 136 V CB 1.026 32.784 31.823 -0.108 0.000 1.007 136 V HN 0.461 nan 8.190 nan 0.000 0.437 137 T N 3.449 118.010 114.554 0.011 0.000 2.832 137 T HA 0.557 4.906 4.350 -0.001 0.000 0.296 137 T C -0.249 174.436 174.700 -0.025 0.000 0.968 137 T CA -0.015 62.113 62.100 0.046 0.000 1.107 137 T CB 0.946 69.840 68.868 0.043 0.000 0.916 137 T HN 0.727 nan 8.240 nan 0.000 0.517 138 V N 4.602 124.508 119.914 -0.015 0.000 2.482 138 V HA 0.359 4.478 4.120 -0.001 0.000 0.295 138 V C -0.466 175.652 176.094 0.040 0.000 1.026 138 V CA -0.992 61.304 62.300 -0.006 0.000 0.856 138 V CB 1.939 33.757 31.823 -0.009 0.000 1.001 138 V HN 0.831 nan 8.190 nan 0.000 0.424 139 D N 3.571 123.982 120.400 0.018 0.000 2.349 139 D HA 0.466 5.105 4.640 -0.001 0.000 0.232 139 D C -0.777 175.519 176.300 -0.006 0.000 1.071 139 D CA -0.102 53.873 54.000 -0.041 0.000 0.832 139 D CB 2.709 43.469 40.800 -0.067 0.000 1.086 139 D HN 0.289 nan 8.370 nan 0.000 0.504 140 V N 4.313 124.234 119.914 0.011 0.000 2.398 140 V HA 0.226 4.345 4.120 -0.001 0.000 0.286 140 V C 0.124 176.200 176.094 -0.031 0.000 1.026 140 V CA -0.675 61.717 62.300 0.153 0.000 0.868 140 V CB 1.532 33.565 31.823 0.349 0.000 0.982 140 V HN 0.483 nan 8.190 nan 0.000 0.443 141 H N 3.096 122.255 119.070 0.148 0.000 2.529 141 H HA 0.341 4.896 4.556 -0.001 0.000 0.348 141 H C 0.988 176.333 175.328 0.028 0.000 1.152 141 H CA -0.151 55.938 56.048 0.068 0.000 1.202 141 H CB 2.347 32.130 29.762 0.034 0.000 1.562 141 H HN 0.727 nan 8.280 nan 0.000 0.515 142 G N 1.861 110.734 108.800 0.123 0.000 2.623 142 G HA2 0.141 4.100 3.960 -0.001 0.000 0.214 142 G HA3 0.141 4.100 3.960 -0.001 0.000 0.214 142 G C 0.437 175.336 174.900 -0.002 0.000 1.138 142 G CA 0.335 45.456 45.100 0.036 0.000 0.794 142 G HN 0.543 nan 8.290 nan 0.000 0.535 143 L N -3.724 117.519 121.223 0.033 0.000 2.710 143 L HA 0.523 4.862 4.340 -0.001 0.000 0.260 143 L C -0.823 176.027 176.870 -0.034 0.000 0.993 143 L CA -1.282 53.546 54.840 -0.019 0.000 0.877 143 L CB 1.394 43.441 42.059 -0.020 0.000 1.461 143 L HN -0.177 nan 8.230 nan 0.000 0.413 144 L N 3.576 124.752 121.223 -0.078 0.000 2.601 144 L HA 0.189 4.529 4.340 -0.001 0.000 0.277 144 L C -1.729 175.072 176.870 -0.115 0.000 1.219 144 L CA -0.787 53.977 54.840 -0.126 0.000 0.915 144 L CB 0.634 42.643 42.059 -0.084 0.000 1.160 144 L HN 0.595 nan 8.230 nan 0.000 0.494 145 P HA 0.360 nan 4.420 nan 0.000 0.278 145 P C -2.634 174.625 177.300 -0.069 0.000 1.266 145 P CA -1.671 61.372 63.100 -0.096 0.000 0.807 145 P CB -0.081 31.552 31.700 -0.112 0.000 1.094 146 P HA 0.127 nan 4.420 nan 0.000 0.266 146 P C -0.509 176.772 177.300 -0.032 0.000 1.195 146 P CA 0.513 63.598 63.100 -0.026 0.000 0.768 146 P CB 0.223 31.916 31.700 -0.011 0.000 0.838 147 L N 4.914 126.119 121.223 -0.030 0.000 2.307 147 L HA 0.475 4.814 4.340 -0.001 0.000 0.282 147 L C -1.474 175.384 176.870 -0.020 0.000 1.051 147 L CA -1.975 52.848 54.840 -0.030 0.000 0.804 147 L CB 0.667 42.707 42.059 -0.031 0.000 1.197 147 L HN 0.328 nan 8.230 nan 0.000 0.431 148 P HA 0.277 nan 4.420 nan 0.000 0.274 148 P C -2.282 175.010 177.300 -0.013 0.000 1.237 148 P CA -1.323 61.770 63.100 -0.013 0.000 0.793 148 P CB 0.352 32.045 31.700 -0.011 0.000 0.977 149 P HA -0.026 nan 4.420 nan 0.000 0.222 149 P C -0.656 176.639 177.300 -0.009 0.000 1.142 149 P CA 1.509 64.604 63.100 -0.009 0.000 0.788 149 P CB 0.023 31.719 31.700 -0.006 0.000 0.767 150 A N 0.000 122.814 122.820 -0.010 0.000 2.254 150 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 150 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 150 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486