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 1ulg_1_D 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 0.000 176.076 176.300 -0.373 0.000 1.140 1 M CA 0.000 55.126 55.300 -0.290 0.000 0.988 1 M CB 0.000 32.461 32.600 -0.232 0.000 1.302 2 L N 5.677 126.619 121.223 -0.469 0.000 2.295 2 L HA 0.836 5.176 4.340 0.000 0.000 0.285 2 L C -2.011 174.503 176.870 -0.593 0.000 1.035 2 L CA 0.173 54.768 54.840 -0.408 0.000 0.806 2 L CB 0.894 42.758 42.059 -0.325 0.000 1.214 2 L HN 0.707 nan 8.230 nan 0.000 0.426 3 Y N 2.500 122.644 120.300 -0.260 0.000 2.545 3 Y HA 0.468 5.018 4.550 -0.000 0.000 0.348 3 Y C -0.688 175.038 175.900 -0.289 0.000 1.002 3 Y CA -0.630 57.327 58.100 -0.239 0.000 1.039 3 Y CB 1.750 40.137 38.460 -0.122 0.000 1.271 3 Y HN 0.560 nan 8.280 nan 0.000 0.467 4 H N 2.248 121.355 119.070 0.062 0.000 2.683 4 H HA 0.317 4.873 4.556 -0.000 0.000 0.270 4 H C -1.177 174.047 175.328 -0.173 0.000 1.201 4 H CA -0.754 55.207 56.048 -0.146 0.000 1.277 4 H CB 0.956 30.578 29.762 -0.235 0.000 1.400 4 H HN 0.316 nan 8.280 nan 0.000 0.504 5 L N 4.522 125.750 121.223 0.009 0.000 2.295 5 L HA 0.266 4.606 4.340 0.000 0.000 0.288 5 L C -1.129 175.844 176.870 0.171 0.000 1.079 5 L CA -0.004 54.898 54.840 0.104 0.000 0.830 5 L CB -0.758 41.357 42.059 0.093 0.000 1.200 5 L HN 0.347 nan 8.230 nan 0.000 0.438 6 F N 3.651 123.749 119.950 0.247 0.000 2.382 6 F HA 0.273 4.800 4.527 0.000 0.000 0.331 6 F C 0.679 176.535 175.800 0.093 0.000 1.121 6 F CA -0.135 57.978 58.000 0.187 0.000 1.183 6 F CB 1.043 40.089 39.000 0.077 0.000 1.207 6 F HN 0.215 nan 8.300 nan 0.000 0.555 7 V N 4.278 124.210 119.914 0.031 0.000 2.673 7 V HA -0.005 4.116 4.120 0.000 0.000 0.303 7 V C 0.216 176.139 176.094 -0.284 0.000 1.046 7 V CA -0.062 61.872 62.300 -0.610 0.000 1.126 7 V CB 0.025 31.518 31.823 -0.550 0.000 0.934 7 V HN 0.927 nan 8.190 nan 0.000 0.487 8 N N 3.815 122.310 118.700 -0.342 0.000 2.800 8 N HA -0.165 4.575 4.740 0.000 0.000 0.250 8 N C -0.066 175.412 175.510 -0.053 0.000 1.078 8 N CA 1.381 54.334 53.050 -0.161 0.000 0.804 8 N CB -1.422 36.983 38.487 -0.137 0.000 1.135 8 N HN 0.860 nan 8.380 nan 0.000 0.565 9 N N 0.197 118.903 118.700 0.009 0.000 3.091 9 N HA 0.507 5.247 4.740 0.000 0.000 0.329 9 N C -0.426 175.141 175.510 0.094 0.000 1.430 9 N CA -0.427 52.665 53.050 0.071 0.000 0.755 9 N CB 1.619 40.193 38.487 0.145 0.000 1.626 9 N HN 0.248 nan 8.380 nan 0.000 0.614 10 Q N -0.997 118.854 119.800 0.085 0.000 2.534 10 Q HA 0.612 4.952 4.340 0.000 0.000 0.290 10 Q C -1.595 174.423 176.000 0.030 0.000 0.991 10 Q CA -0.958 54.870 55.803 0.043 0.000 0.783 10 Q CB 1.868 30.610 28.738 0.007 0.000 1.470 10 Q HN 0.326 nan 8.270 nan 0.000 0.406 11 V N -1.820 118.061 119.914 -0.054 0.000 2.656 11 V HA 0.611 4.731 4.120 0.000 0.000 0.307 11 V C -0.862 175.139 176.094 -0.155 0.000 1.051 11 V CA -0.977 61.275 62.300 -0.080 0.000 0.893 11 V CB 1.581 33.312 31.823 -0.152 0.000 0.999 11 V HN 0.749 nan 8.190 nan 0.000 0.426 12 K N 4.480 124.844 120.400 -0.061 0.000 2.258 12 K HA 0.569 4.889 4.320 0.000 0.000 0.284 12 K C -0.673 175.896 176.600 -0.050 0.000 1.051 12 K CA -0.404 55.856 56.287 -0.044 0.000 0.923 12 K CB 1.379 33.891 32.500 0.020 0.000 1.046 12 K HN 0.652 nan 8.250 nan 0.000 0.474 13 L N 3.150 124.325 121.223 -0.080 0.000 2.380 13 L HA 0.024 4.364 4.340 0.000 0.000 0.273 13 L C 1.614 178.565 176.870 0.135 0.000 1.138 13 L CA -0.226 54.610 54.840 -0.006 0.000 0.832 13 L CB 0.725 42.785 42.059 0.002 0.000 1.124 13 L HN 0.665 nan 8.230 nan 0.000 0.454 14 Q N 2.247 122.194 119.800 0.244 0.000 2.224 14 Q HA -0.020 4.320 4.340 0.000 0.000 0.203 14 Q C -0.233 175.835 176.000 0.114 0.000 0.970 14 Q CA 1.394 57.291 55.803 0.157 0.000 0.865 14 Q CB 0.297 29.116 28.738 0.135 0.000 0.922 14 Q HN 0.610 nan 8.270 nan 0.000 0.445 15 N N 0.390 119.168 118.700 0.130 0.000 2.284 15 N HA 0.157 4.897 4.740 0.000 0.000 0.289 15 N C -1.584 173.999 175.510 0.122 0.000 1.179 15 N CA -0.631 52.479 53.050 0.101 0.000 0.774 15 N CB 1.411 39.947 38.487 0.082 0.000 1.548 15 N HN 0.009 nan 8.380 nan 0.000 0.473 16 D N 0.775 121.240 120.400 0.107 0.000 2.414 16 D HA 0.044 4.684 4.640 0.000 0.000 0.242 16 D C -0.358 176.050 176.300 0.180 0.000 1.129 16 D CA 0.478 54.564 54.000 0.143 0.000 0.885 16 D CB 0.708 41.577 40.800 0.115 0.000 1.198 16 D HN 0.285 nan 8.370 nan 0.000 0.437 17 F N 2.781 122.806 119.950 0.125 0.000 2.444 17 F HA 0.155 4.681 4.527 -0.000 0.000 0.360 17 F C 0.755 176.653 175.800 0.164 0.000 1.106 17 F CA -0.055 58.048 58.000 0.170 0.000 1.170 17 F CB 0.222 39.387 39.000 0.276 0.000 1.113 17 F HN 0.237 nan 8.300 nan 0.000 0.521 18 K N 5.473 125.797 120.400 -0.126 0.000 2.430 18 K HA 0.663 4.983 4.320 0.000 0.000 0.268 18 K C -3.165 173.325 176.600 -0.184 0.000 1.043 18 K CA -2.436 53.817 56.287 -0.057 0.000 0.899 18 K CB 1.084 33.574 32.500 -0.016 0.000 1.472 18 K HN 0.104 nan 8.250 nan 0.000 0.451 19 P HA -0.103 nan 4.420 nan 0.000 0.261 19 P C -0.675 176.529 177.300 -0.160 0.000 1.165 19 P CA 1.025 64.042 63.100 -0.139 0.000 0.759 19 P CB 0.207 31.857 31.700 -0.084 0.000 0.772 20 E N -0.886 119.201 120.200 -0.187 0.000 4.209 20 E HA -0.135 4.215 4.350 0.000 0.000 0.398 20 E C 0.019 176.480 176.600 -0.232 0.000 0.551 20 E CA 0.857 57.155 56.400 -0.169 0.000 1.443 20 E CB -2.032 27.605 29.700 -0.105 0.000 1.896 20 E HN 0.445 nan 8.360 nan 0.000 0.371 21 S N 0.616 116.074 115.700 -0.404 0.000 2.568 21 S HA 0.337 4.807 4.470 0.000 0.000 0.282 21 S C 0.355 174.697 174.600 -0.430 0.000 1.338 21 S CA 0.048 57.880 58.200 -0.613 0.000 1.045 21 S CB 1.423 63.774 63.200 -1.416 0.000 0.873 21 S HN 0.135 nan 8.310 nan 0.000 0.516 22 V N 2.032 121.906 119.914 -0.066 0.000 2.525 22 V HA 0.661 4.781 4.120 0.000 0.000 0.299 22 V C -0.204 176.165 176.094 0.457 0.000 1.034 22 V CA -0.793 61.644 62.300 0.228 0.000 0.863 22 V CB 1.440 33.355 31.823 0.152 0.000 0.999 22 V HN 0.941 nan 8.190 nan 0.000 0.423 23 A N 3.950 127.083 122.820 0.522 0.000 2.277 23 A HA 0.855 5.175 4.320 0.000 0.000 0.318 23 A C 0.178 177.831 177.584 0.115 0.000 1.339 23 A CA -0.288 51.938 52.037 0.315 0.000 0.875 23 A CB 0.896 20.006 19.000 0.183 0.000 1.158 23 A HN 1.282 nan 8.150 nan 0.000 0.514 24 A N 4.019 126.884 122.820 0.075 0.000 2.341 24 A HA 0.639 4.959 4.320 0.000 0.000 0.326 24 A C -0.232 177.296 177.584 -0.094 0.000 1.402 24 A CA -0.282 51.752 52.037 -0.005 0.000 0.957 24 A CB -0.312 18.715 19.000 0.046 0.000 1.151 24 A HN 0.742 nan 8.150 nan 0.000 0.533 25 I N 2.613 123.067 120.570 -0.194 0.000 2.331 25 I HA 0.433 4.604 4.170 0.000 0.000 0.292 25 I C 0.357 176.295 176.117 -0.299 0.000 0.998 25 I CA -0.253 60.865 61.300 -0.304 0.000 1.267 25 I CB 1.238 38.908 38.000 -0.549 0.000 1.386 25 I HN 0.626 nan 8.210 nan 0.000 0.476 26 R N 3.601 123.950 120.500 -0.250 0.000 2.686 26 R HA 0.560 4.900 4.340 0.000 0.000 0.283 26 R C -0.989 175.181 176.300 -0.216 0.000 0.978 26 R CA -0.684 55.280 56.100 -0.227 0.000 0.897 26 R CB 2.503 32.725 30.300 -0.131 0.000 1.192 26 R HN 0.630 nan 8.270 nan 0.000 0.457 27 S N -0.083 115.474 115.700 -0.238 0.000 2.537 27 S HA 0.195 4.665 4.470 0.000 0.000 0.301 27 S C 0.742 175.321 174.600 -0.035 0.000 1.092 27 S CA -0.659 57.464 58.200 -0.129 0.000 1.048 27 S CB 1.436 64.536 63.200 -0.166 0.000 1.053 27 S HN 0.665 nan 8.310 nan 0.000 0.501 28 S N 2.392 118.104 115.700 0.020 0.000 2.593 28 S HA 0.562 5.032 4.470 0.000 0.000 0.217 28 S C 0.483 175.129 174.600 0.075 0.000 0.966 28 S CA 0.069 58.289 58.200 0.034 0.000 0.914 28 S CB -0.226 62.990 63.200 0.026 0.000 0.776 28 S HN 1.112 nan 8.310 nan 0.000 0.523 29 A N 0.743 123.639 122.820 0.127 0.000 2.602 29 A HA 0.732 5.052 4.320 0.000 0.000 0.290 29 A C -1.928 175.860 177.584 0.340 0.000 1.114 29 A CA -0.701 51.447 52.037 0.185 0.000 0.683 29 A CB 0.910 19.994 19.000 0.142 0.000 1.281 29 A HN 0.358 nan 8.150 nan 0.000 0.416 30 F N 2.060 122.090 119.950 0.133 0.000 2.646 30 F HA 0.401 4.928 4.527 -0.001 0.000 0.364 30 F C -0.800 175.059 175.800 0.099 0.000 1.137 30 F CA -1.634 56.467 58.000 0.168 0.000 1.085 30 F CB 1.121 40.218 39.000 0.163 0.000 1.331 30 F HN 0.462 nan 8.300 nan 0.000 0.472 31 N N 4.014 122.618 118.700 -0.160 0.000 2.605 31 N HA -0.002 4.738 4.740 0.000 0.000 0.258 31 N C 1.371 176.558 175.510 -0.539 0.000 1.156 31 N CA 0.519 53.417 53.050 -0.253 0.000 1.008 31 N CB 0.994 39.398 38.487 -0.138 0.000 1.354 31 N HN 0.668 nan 8.380 nan 0.000 0.509 32 S N 1.841 117.113 115.700 -0.713 0.000 2.387 32 S HA -0.184 4.286 4.470 0.000 0.000 0.230 32 S C 1.170 175.564 174.600 -0.344 0.000 1.035 32 S CA 0.974 58.727 58.200 -0.744 0.000 1.014 32 S CB -0.100 62.850 63.200 -0.417 0.000 0.836 32 S HN 0.420 nan 8.310 nan 0.000 0.466 33 K N 2.117 122.376 120.400 -0.235 0.000 2.589 33 K HA 0.230 4.550 4.320 0.000 0.000 0.204 33 K C 1.106 177.608 176.600 -0.164 0.000 1.029 33 K CA 0.128 56.323 56.287 -0.153 0.000 1.177 33 K CB -0.123 32.313 32.500 -0.106 0.000 0.902 33 K HN 0.500 nan 8.250 nan 0.000 0.501 34 G N 0.248 108.916 108.800 -0.220 0.000 2.553 34 G HA2 0.397 4.357 3.960 0.000 0.000 0.278 34 G HA3 0.397 4.357 3.960 0.000 0.000 0.278 34 G C 0.150 174.924 174.900 -0.209 0.000 1.349 34 G CA -0.348 44.625 45.100 -0.211 0.000 1.037 34 G HN 0.259 nan 8.290 nan 0.000 0.508 35 G N -2.177 106.495 108.800 -0.214 0.000 3.209 35 G HA2 0.468 4.428 3.960 0.000 0.000 0.236 35 G HA3 0.468 4.428 3.960 0.000 0.000 0.236 35 G C -0.070 174.683 174.900 -0.244 0.000 1.329 35 G CA 0.162 45.136 45.100 -0.210 0.000 1.015 35 G HN 0.738 nan 8.290 nan 0.000 0.571 36 T N 0.250 114.677 114.554 -0.212 0.000 2.866 36 T HA 0.395 4.745 4.350 0.000 0.000 0.293 36 T C -0.241 174.327 174.700 -0.220 0.000 1.005 36 T CA 0.617 62.589 62.100 -0.213 0.000 1.162 36 T CB -0.489 68.281 68.868 -0.163 0.000 0.968 36 T HN 0.455 nan 8.240 nan 0.000 0.530 37 T N 5.187 119.596 114.554 -0.242 0.000 2.881 37 T HA 0.583 4.933 4.350 0.000 0.000 0.290 37 T C -0.783 173.763 174.700 -0.257 0.000 1.000 37 T CA -0.630 61.317 62.100 -0.255 0.000 0.978 37 T CB 1.585 70.259 68.868 -0.323 0.000 0.997 37 T HN 0.507 nan 8.240 nan 0.000 0.443 38 V N 3.295 123.030 119.914 -0.297 0.000 2.769 38 V HA 0.674 4.795 4.120 0.000 0.000 0.312 38 V C -1.190 174.648 176.094 -0.426 0.000 1.061 38 V CA -0.897 61.219 62.300 -0.306 0.000 0.931 38 V CB 1.849 33.565 31.823 -0.179 0.000 1.010 38 V HN 0.857 nan 8.190 nan 0.000 0.433 39 F N 2.569 122.500 119.950 -0.033 0.000 2.529 39 F HA 0.600 5.127 4.527 -0.000 0.000 0.320 39 F C 0.192 175.994 175.800 0.003 0.000 1.118 39 F CA -0.581 57.414 58.000 -0.008 0.000 0.915 39 F CB 2.112 41.093 39.000 -0.033 0.000 1.161 39 F HN 0.375 nan 8.300 nan 0.000 0.445 40 N N 2.468 121.281 118.700 0.187 0.000 2.249 40 N HA 0.424 5.164 4.740 0.000 0.000 0.296 40 N C -1.640 173.905 175.510 0.058 0.000 1.051 40 N CA -0.573 52.601 53.050 0.206 0.000 0.815 40 N CB 2.073 40.696 38.487 0.227 0.000 1.487 40 N HN 0.279 nan 8.380 nan 0.000 0.475 41 F N 1.718 121.640 119.950 -0.047 0.000 2.388 41 F HA 0.489 5.016 4.527 -0.000 0.000 0.358 41 F C 0.220 176.020 175.800 0.000 0.000 1.122 41 F CA -0.552 57.386 58.000 -0.103 0.000 1.056 41 F CB 0.810 39.662 39.000 -0.246 0.000 1.155 41 F HN 0.105 nan 8.300 nan 0.000 0.461 42 L N 2.946 124.227 121.223 0.097 0.000 2.334 42 L HA 0.603 4.943 4.340 0.000 0.000 0.273 42 L C 0.361 177.297 176.870 0.110 0.000 1.013 42 L CA -0.844 54.057 54.840 0.102 0.000 0.816 42 L CB 1.912 44.002 42.059 0.053 0.000 1.278 42 L HN 0.618 nan 8.230 nan 0.000 0.431 43 S N 1.034 116.804 115.700 0.115 0.000 2.671 43 S HA 0.482 4.952 4.470 0.000 0.000 0.272 43 S C 1.100 175.746 174.600 0.075 0.000 1.174 43 S CA -0.057 58.210 58.200 0.112 0.000 1.004 43 S CB 1.398 64.666 63.200 0.113 0.000 1.077 43 S HN 0.689 nan 8.310 nan 0.000 0.553 44 A N 0.525 123.387 122.820 0.069 0.000 1.902 44 A HA 0.165 4.485 4.320 0.000 0.000 0.217 44 A C 2.094 179.702 177.584 0.040 0.000 1.181 44 A CA 1.528 53.595 52.037 0.051 0.000 0.623 44 A CB -1.761 17.268 19.000 0.049 0.000 0.818 44 A HN 1.170 nan 8.150 nan 0.000 0.443 45 G N -1.607 107.219 108.800 0.042 0.000 2.776 45 G HA2 0.197 4.157 3.960 0.000 0.000 0.209 45 G HA3 0.197 4.157 3.960 0.000 0.000 0.209 45 G C 0.388 175.303 174.900 0.025 0.000 1.145 45 G CA 0.720 45.838 45.100 0.030 0.000 0.791 45 G HN 0.636 nan 8.290 nan 0.000 0.530 46 E N -1.087 119.132 120.200 0.032 0.000 3.303 46 E HA -0.138 4.212 4.350 0.000 0.000 0.302 46 E C -0.405 176.209 176.600 0.023 0.000 0.902 46 E CA 0.084 56.500 56.400 0.026 0.000 1.042 46 E CB -1.372 28.334 29.700 0.011 0.000 1.528 46 E HN 0.430 nan 8.360 nan 0.000 0.424 47 N N 0.624 119.348 118.700 0.039 0.000 2.513 47 N HA 0.259 4.999 4.740 0.000 0.000 0.274 47 N C 0.190 175.746 175.510 0.075 0.000 1.189 47 N CA 0.046 53.118 53.050 0.036 0.000 0.975 47 N CB 0.629 39.148 38.487 0.053 0.000 1.157 47 N HN 0.111 nan 8.380 nan 0.000 0.465 48 I N 3.124 123.737 120.570 0.071 0.000 2.269 48 I HA 0.056 4.226 4.170 0.000 0.000 0.293 48 I C 1.524 177.773 176.117 0.219 0.000 1.106 48 I CA -0.220 61.174 61.300 0.157 0.000 1.248 48 I CB 0.307 38.420 38.000 0.188 0.000 1.444 48 I HN 0.333 nan 8.210 nan 0.000 0.497 49 L N 5.583 126.947 121.223 0.235 0.000 2.093 49 L HA 0.010 4.350 4.340 0.000 0.000 0.208 49 L C 0.469 177.510 176.870 0.284 0.000 1.085 49 L CA 1.113 56.126 54.840 0.289 0.000 0.755 49 L CB -0.280 41.980 42.059 0.336 0.000 0.904 49 L HN 0.451 nan 8.230 nan 0.000 0.435 50 L N -0.543 120.770 121.223 0.150 0.000 2.476 50 L HA 0.438 4.778 4.340 0.000 0.000 0.269 50 L C -1.080 175.856 176.870 0.109 0.000 0.965 50 L CA -0.471 54.340 54.840 -0.048 0.000 0.845 50 L CB 1.375 43.043 42.059 -0.652 0.000 1.259 50 L HN 0.007 nan 8.230 nan 0.000 0.403 51 H N 5.102 124.164 119.070 -0.012 0.000 2.481 51 H HA 0.742 5.298 4.556 0.000 0.000 0.333 51 H C -1.317 173.912 175.328 -0.165 0.000 1.066 51 H CA -0.509 55.543 56.048 0.007 0.000 1.209 51 H CB 1.253 31.051 29.762 0.061 0.000 1.445 51 H HN 0.607 nan 8.280 nan 0.000 0.488 52 I N 4.575 124.821 120.570 -0.540 0.000 2.448 52 I HA 0.164 4.334 4.170 0.000 0.000 0.281 52 I C -0.395 175.347 176.117 -0.624 0.000 1.027 52 I CA -0.556 60.396 61.300 -0.579 0.000 1.111 52 I CB 1.577 39.440 38.000 -0.230 0.000 1.236 52 I HN 0.493 nan 8.210 nan 0.000 0.452 53 S N 7.865 123.156 115.700 -0.681 0.000 2.474 53 S HA 0.564 5.034 4.470 0.000 0.000 0.320 53 S C -0.354 174.081 174.600 -0.275 0.000 1.067 53 S CA -0.517 57.408 58.200 -0.459 0.000 1.127 53 S CB 0.084 63.067 63.200 -0.363 0.000 0.971 53 S HN 0.447 nan 8.310 nan 0.000 0.472 54 I N 5.814 126.278 120.570 -0.176 0.000 2.312 54 I HA 0.381 4.551 4.170 0.000 0.000 0.291 54 I C 0.367 176.352 176.117 -0.220 0.000 1.031 54 I CA -0.282 60.966 61.300 -0.087 0.000 1.293 54 I CB 0.659 38.715 38.000 0.092 0.000 1.403 54 I HN 0.429 nan 8.210 nan 0.000 0.484 55 R N 7.081 127.418 120.500 -0.272 0.000 2.352 55 R HA 0.298 4.638 4.340 0.000 0.000 0.304 55 R C -2.162 173.820 176.300 -0.529 0.000 1.104 55 R CA -1.512 54.394 56.100 -0.324 0.000 0.991 55 R CB 1.173 31.355 30.300 -0.197 0.000 1.140 55 R HN 0.316 nan 8.270 nan 0.000 0.540 56 P HA -0.156 nan 4.420 nan 0.000 0.216 56 P C 1.393 178.499 177.300 -0.323 0.000 1.153 56 P CA 1.227 63.820 63.100 -0.845 0.000 0.848 56 P CB 0.326 31.701 31.700 -0.542 0.000 0.787 57 G N 0.348 109.012 108.800 -0.226 0.000 2.433 57 G HA2 -0.235 3.725 3.960 0.000 0.000 0.216 57 G HA3 -0.235 3.725 3.960 0.000 0.000 0.216 57 G C 1.377 176.228 174.900 -0.082 0.000 1.186 57 G CA 0.548 45.576 45.100 -0.120 0.000 0.779 57 G HN 0.290 nan 8.290 nan 0.000 0.543 58 E N -0.013 120.130 120.200 -0.096 0.000 2.347 58 E HA -0.046 4.304 4.350 0.000 0.000 0.196 58 E C 1.003 177.592 176.600 -0.019 0.000 1.008 58 E CA 0.441 56.809 56.400 -0.052 0.000 0.852 58 E CB -0.024 29.642 29.700 -0.057 0.000 0.783 58 E HN 0.443 nan 8.360 nan 0.000 0.505 59 N N -0.335 118.346 118.700 -0.032 0.000 2.780 59 N HA -0.166 4.574 4.740 0.000 0.000 0.248 59 N C -1.170 174.415 175.510 0.125 0.000 1.102 59 N CA 0.803 53.908 53.050 0.091 0.000 0.697 59 N CB -1.357 37.196 38.487 0.110 0.000 1.028 59 N HN 0.118 nan 8.380 nan 0.000 0.554 60 V N -2.528 117.426 119.914 0.066 0.000 3.181 60 V HA 0.753 4.873 4.120 0.000 0.000 0.308 60 V C 0.184 176.312 176.094 0.055 0.000 1.214 60 V CA -1.115 61.234 62.300 0.082 0.000 1.053 60 V CB 2.257 34.109 31.823 0.049 0.000 1.069 60 V HN 0.060 nan 8.190 nan 0.000 0.441 61 I N 1.477 122.091 120.570 0.072 0.000 2.439 61 I HA 0.477 4.647 4.170 0.000 0.000 0.283 61 I C -0.743 175.364 176.117 -0.018 0.000 1.023 61 I CA -0.782 60.508 61.300 -0.016 0.000 1.100 61 I CB 1.920 39.906 38.000 -0.024 0.000 1.238 61 I HN 0.423 nan 8.210 nan 0.000 0.445 62 V N 6.615 126.436 119.914 -0.156 0.000 2.465 62 V HA 0.375 4.495 4.120 0.000 0.000 0.279 62 V C -0.426 175.496 176.094 -0.286 0.000 1.045 62 V CA -0.196 62.062 62.300 -0.071 0.000 0.938 62 V CB 1.162 32.939 31.823 -0.076 0.000 0.986 62 V HN 0.335 nan 8.190 nan 0.000 0.467 63 F N 3.966 123.917 119.950 0.002 0.000 2.482 63 F HA 0.661 5.187 4.527 -0.001 0.000 0.331 63 F C 0.352 176.152 175.800 -0.002 0.000 1.115 63 F CA -0.450 57.478 58.000 -0.120 0.000 0.955 63 F CB 1.665 40.553 39.000 -0.187 0.000 1.136 63 F HN 0.471 nan 8.300 nan 0.000 0.452 64 N N 0.003 118.773 118.700 0.117 0.000 3.277 64 N HA 0.602 5.342 4.740 0.000 0.000 0.278 64 N C -1.690 174.092 175.510 0.453 0.000 1.544 64 N CA -0.503 52.756 53.050 0.349 0.000 0.869 64 N CB 2.254 40.863 38.487 0.202 0.000 1.584 64 N HN 0.479 nan 8.380 nan 0.000 0.564 65 S N -0.687 115.369 115.700 0.594 0.000 2.607 65 S HA 0.826 5.296 4.470 0.000 0.000 0.273 65 S C -1.456 173.387 174.600 0.404 0.000 1.148 65 S CA -0.806 57.707 58.200 0.522 0.000 0.833 65 S CB 2.619 66.088 63.200 0.449 0.000 1.130 65 S HN 0.751 nan 8.310 nan 0.000 0.470 66 R N 0.408 120.988 120.500 0.133 0.000 2.858 66 R HA 0.424 4.764 4.340 0.000 0.000 0.252 66 R C -1.997 174.222 176.300 -0.133 0.000 1.063 66 R CA -0.837 55.178 56.100 -0.141 0.000 0.955 66 R CB 0.057 29.933 30.300 -0.708 0.000 1.259 66 R HN 0.513 nan 8.270 nan 0.000 0.477 67 L N 2.952 124.108 121.223 -0.111 0.000 2.466 67 L HA 0.228 4.568 4.340 0.000 0.000 0.257 67 L C 1.944 178.739 176.870 -0.124 0.000 1.189 67 L CA -0.383 54.413 54.840 -0.073 0.000 0.813 67 L CB 0.623 42.657 42.059 -0.042 0.000 1.118 67 L HN 0.890 nan 8.230 nan 0.000 0.471 68 K N 1.524 121.878 120.400 -0.076 0.000 2.052 68 K HA -0.237 4.083 4.320 0.000 0.000 0.215 68 K C 0.972 177.507 176.600 -0.109 0.000 1.053 68 K CA 2.637 58.876 56.287 -0.080 0.000 0.934 68 K CB -0.020 32.456 32.500 -0.040 0.000 0.717 68 K HN 0.643 nan 8.250 nan 0.000 0.450 69 N N -0.603 118.040 118.700 -0.094 0.000 2.214 69 N HA 0.133 4.873 4.740 0.000 0.000 0.214 69 N C -0.172 175.268 175.510 -0.117 0.000 1.132 69 N CA -0.117 52.876 53.050 -0.095 0.000 0.856 69 N CB 1.354 39.805 38.487 -0.059 0.000 1.020 69 N HN 0.198 nan 8.380 nan 0.000 0.509 70 G N -0.302 108.405 108.800 -0.156 0.000 2.461 70 G HA2 0.693 4.654 3.960 0.000 0.000 0.329 70 G HA3 0.693 4.654 3.960 0.000 0.000 0.329 70 G C -0.327 174.419 174.900 -0.256 0.000 1.170 70 G CA -0.592 44.411 45.100 -0.161 0.000 0.935 70 G HN 0.181 nan 8.290 nan 0.000 0.492 71 A N -0.404 122.310 122.820 -0.176 0.000 2.313 71 A HA 0.554 4.874 4.320 0.000 0.000 0.261 71 A C -0.384 177.084 177.584 -0.193 0.000 1.090 71 A CA -0.463 51.468 52.037 -0.177 0.000 0.807 71 A CB 0.196 19.174 19.000 -0.037 0.000 1.055 71 A HN 0.637 nan 8.150 nan 0.000 0.492 72 W N -0.159 121.137 121.300 -0.008 0.000 2.150 72 W HA 0.438 5.098 4.660 0.001 0.000 0.341 72 W C 1.056 177.596 176.519 0.034 0.000 1.276 72 W CA 0.645 57.988 57.345 -0.002 0.000 1.238 72 W CB 0.632 30.078 29.460 -0.025 0.000 1.128 72 W HN 0.923 nan 8.180 nan 0.000 0.581 73 G N 2.137 111.163 108.800 0.377 0.000 2.525 73 G HA2 0.481 4.441 3.960 0.000 0.000 0.287 73 G HA3 0.481 4.441 3.960 0.000 0.000 0.287 73 G C -2.395 172.647 174.900 0.237 0.000 1.350 73 G CA -1.274 43.976 45.100 0.251 0.000 1.039 73 G HN 0.257 nan 8.290 nan 0.000 0.513 74 P HA 0.118 nan 4.420 nan 0.000 0.269 74 P C -0.489 176.927 177.300 0.193 0.000 1.209 74 P CA 0.222 63.416 63.100 0.157 0.000 0.776 74 P CB 1.118 32.891 31.700 0.121 0.000 0.876 75 E N 1.279 121.576 120.200 0.163 0.000 2.283 75 E HA 0.261 4.611 4.350 0.000 0.000 0.271 75 E C -0.266 176.460 176.600 0.210 0.000 1.031 75 E CA -0.481 56.029 56.400 0.183 0.000 0.868 75 E CB 0.925 30.695 29.700 0.116 0.000 1.094 75 E HN 0.437 nan 8.360 nan 0.000 0.401 76 E N 2.086 122.462 120.200 0.293 0.000 2.216 76 E HA 0.258 4.608 4.350 0.000 0.000 0.260 76 E C -0.696 176.119 176.600 0.358 0.000 0.880 76 E CA -0.519 56.056 56.400 0.293 0.000 0.765 76 E CB 1.651 31.569 29.700 0.363 0.000 1.174 76 E HN 0.397 nan 8.360 nan 0.000 0.417 77 R N 2.843 123.498 120.500 0.257 0.000 2.930 77 R HA 0.819 5.159 4.340 0.000 0.000 0.257 77 R C -0.510 175.922 176.300 0.221 0.000 1.107 77 R CA -0.858 55.410 56.100 0.280 0.000 0.999 77 R CB 1.393 31.797 30.300 0.174 0.000 1.209 77 R HN 0.500 nan 8.270 nan 0.000 0.486 78 I N -3.590 117.115 120.570 0.226 0.000 3.004 78 I HA 0.511 4.681 4.170 0.000 0.000 0.305 78 I C -2.855 173.328 176.117 0.110 0.000 1.312 78 I CA -3.063 58.329 61.300 0.154 0.000 0.992 78 I CB 2.811 40.914 38.000 0.173 0.000 1.282 78 I HN 0.500 nan 8.210 nan 0.000 0.449 79 P HA -0.029 nan 4.420 nan 0.000 0.268 79 P C -0.610 176.711 177.300 0.034 0.000 1.205 79 P CA 0.329 63.465 63.100 0.060 0.000 0.771 79 P CB 0.840 32.561 31.700 0.035 0.000 0.858 80 Y N 4.044 124.317 120.300 -0.046 0.000 2.301 80 Y HA 0.230 4.781 4.550 0.002 0.000 0.295 80 Y C 1.220 177.095 175.900 -0.042 0.000 1.119 80 Y CA 0.633 58.690 58.100 -0.072 0.000 1.162 80 Y CB -0.643 37.814 38.460 -0.004 0.000 1.046 80 Y HN 0.466 nan 8.280 nan 0.000 0.538 81 A N 2.048 124.762 122.820 -0.176 0.000 2.600 81 A HA -0.069 4.251 4.320 0.000 0.000 0.244 81 A C 0.686 178.121 177.584 -0.248 0.000 1.016 81 A CA 0.829 52.737 52.037 -0.215 0.000 0.778 81 A CB -0.522 18.474 19.000 -0.007 0.000 0.920 81 A HN 0.585 nan 8.150 nan 0.000 0.513 82 E N 0.768 120.836 120.200 -0.219 0.000 2.586 82 E HA -0.186 4.164 4.350 0.000 0.000 0.259 82 E C 0.560 177.135 176.600 -0.041 0.000 1.107 82 E CA 1.265 57.638 56.400 -0.044 0.000 0.754 82 E CB -0.891 28.822 29.700 0.022 0.000 1.335 82 E HN 0.771 nan 8.360 nan 0.000 0.411 83 K N -0.941 119.211 120.400 -0.413 0.000 2.379 83 K HA 0.150 4.470 4.320 0.000 0.000 0.194 83 K C 0.633 176.727 176.600 -0.843 0.000 1.031 83 K CA 0.440 56.359 56.287 -0.613 0.000 1.037 83 K CB 0.310 32.168 32.500 -1.070 0.000 0.824 83 K HN 0.084 nan 8.250 nan 0.000 0.516 84 F N 0.552 120.286 119.950 -0.360 0.000 2.495 84 F HA 0.402 4.929 4.527 -0.000 0.000 0.327 84 F C 0.519 175.890 175.800 -0.714 0.000 1.103 84 F CA -1.127 56.558 58.000 -0.524 0.000 0.949 84 F CB 1.709 40.404 39.000 -0.507 0.000 1.142 84 F HN -0.357 nan 8.300 nan 0.000 0.457 85 R N 4.852 125.036 120.500 -0.526 0.000 2.295 85 R HA 0.445 4.785 4.340 0.000 0.000 0.324 85 R C -2.841 173.304 176.300 -0.257 0.000 0.968 85 R CA -1.841 54.002 56.100 -0.428 0.000 0.837 85 R CB 1.376 31.369 30.300 -0.511 0.000 1.133 85 R HN 0.279 nan 8.270 nan 0.000 0.450 86 P HA 0.216 nan 4.420 nan 0.000 0.278 86 P C -2.277 175.061 177.300 0.063 0.000 1.258 86 P CA -1.243 61.901 63.100 0.074 0.000 0.811 86 P CB 1.342 33.214 31.700 0.287 0.000 1.063 87 P HA 0.107 nan 4.420 nan 0.000 0.251 87 P C -0.233 177.122 177.300 0.092 0.000 1.223 87 P CA 0.526 63.696 63.100 0.117 0.000 0.796 87 P CB 0.290 32.045 31.700 0.091 0.000 1.068 88 N N 1.947 120.661 118.700 0.023 0.000 2.918 88 N HA 0.220 4.960 4.740 0.000 0.000 0.270 88 N C -2.633 172.818 175.510 -0.099 0.000 1.536 88 N CA -1.526 51.510 53.050 -0.023 0.000 0.877 88 N CB 1.129 39.599 38.487 -0.029 0.000 1.190 88 N HN 0.193 nan 8.380 nan 0.000 0.492 89 P HA 0.026 nan 4.420 nan 0.000 0.271 89 P C -0.471 176.647 177.300 -0.305 0.000 1.218 89 P CA 0.090 63.057 63.100 -0.222 0.000 0.780 89 P CB 1.281 32.821 31.700 -0.267 0.000 0.901 90 S N 1.725 117.329 115.700 -0.161 0.000 2.632 90 S HA 0.794 5.264 4.470 0.000 0.000 0.289 90 S C -0.733 173.843 174.600 -0.040 0.000 1.115 90 S CA -0.856 57.231 58.200 -0.188 0.000 0.889 90 S CB 1.279 64.394 63.200 -0.142 0.000 1.116 90 S HN 0.328 nan 8.310 nan 0.000 0.486 91 I N 1.262 121.741 120.570 -0.152 0.000 2.534 91 I HA 0.403 4.573 4.170 0.000 0.000 0.288 91 I C -1.022 174.978 176.117 -0.195 0.000 1.077 91 I CA -0.518 60.707 61.300 -0.124 0.000 1.051 91 I CB 2.680 40.590 38.000 -0.150 0.000 1.234 91 I HN 0.665 nan 8.210 nan 0.000 0.425 92 T N 5.187 119.626 114.554 -0.192 0.000 2.847 92 T HA 0.453 4.803 4.350 0.000 0.000 0.291 92 T C -0.349 174.279 174.700 -0.120 0.000 0.998 92 T CA -0.465 61.560 62.100 -0.123 0.000 0.967 92 T CB 1.686 70.503 68.868 -0.086 0.000 0.954 92 T HN 0.169 nan 8.240 nan 0.000 0.441 93 V N 5.341 125.226 119.914 -0.048 0.000 2.398 93 V HA 0.569 4.689 4.120 0.000 0.000 0.286 93 V C -0.159 176.040 176.094 0.176 0.000 1.026 93 V CA -0.747 61.529 62.300 -0.040 0.000 0.868 93 V CB 1.218 32.897 31.823 -0.241 0.000 0.982 93 V HN 0.795 nan 8.190 nan 0.000 0.443 94 I N 3.374 124.024 120.570 0.133 0.000 2.498 94 I HA 0.380 4.550 4.170 0.000 0.000 0.290 94 I C -0.662 175.460 176.117 0.008 0.000 1.032 94 I CA -0.498 60.833 61.300 0.050 0.000 1.073 94 I CB 2.198 40.102 38.000 -0.160 0.000 1.251 94 I HN 0.516 nan 8.210 nan 0.000 0.426 95 D N 5.446 125.829 120.400 -0.027 0.000 2.313 95 D HA 0.138 4.778 4.640 0.000 0.000 0.239 95 D C 0.238 176.347 176.300 -0.318 0.000 1.142 95 D CA 0.026 53.942 54.000 -0.138 0.000 0.847 95 D CB 0.703 41.439 40.800 -0.106 0.000 1.082 95 D HN 0.499 nan 8.370 nan 0.000 0.480 96 H N 2.814 121.829 119.070 -0.093 0.000 2.507 96 H HA 0.207 4.763 4.556 -0.000 0.000 0.294 96 H C 1.535 176.803 175.328 -0.099 0.000 1.064 96 H CA 0.523 56.536 56.048 -0.059 0.000 1.138 96 H CB 0.909 30.677 29.762 0.009 0.000 1.515 96 H HN 0.764 nan 8.280 nan 0.000 0.547 97 G N 2.071 110.822 108.800 -0.082 0.000 3.757 97 G HA2 -0.362 3.598 3.960 0.000 0.000 0.215 97 G HA3 -0.362 3.598 3.960 0.000 0.000 0.215 97 G C 1.121 175.958 174.900 -0.105 0.000 1.411 97 G CA 0.493 45.542 45.100 -0.084 0.000 0.896 97 G HN 0.521 nan 8.290 nan 0.000 0.581 98 D N 1.300 121.658 120.400 -0.070 0.000 2.379 98 D HA 0.177 4.817 4.640 0.000 0.000 0.208 98 D C 1.059 177.311 176.300 -0.080 0.000 1.065 98 D CA 0.982 54.941 54.000 -0.069 0.000 0.848 98 D CB 0.256 41.030 40.800 -0.044 0.000 0.949 98 D HN 1.005 nan 8.370 nan 0.000 0.509 99 R N -1.344 119.102 120.500 -0.091 0.000 2.690 99 R HA 0.477 4.817 4.340 0.000 0.000 0.269 99 R C -1.720 174.570 176.300 -0.017 0.000 1.037 99 R CA -0.862 55.221 56.100 -0.028 0.000 0.877 99 R CB 0.213 30.568 30.300 0.091 0.000 1.255 99 R HN -0.206 nan 8.270 nan 0.000 0.467 100 F N 0.892 120.974 119.950 0.221 0.000 2.399 100 F HA 0.365 4.892 4.527 -0.000 0.000 0.328 100 F C 0.550 176.444 175.800 0.157 0.000 1.084 100 F CA -0.408 57.686 58.000 0.157 0.000 1.053 100 F CB 1.845 40.878 39.000 0.054 0.000 1.209 100 F HN 0.464 nan 8.300 nan 0.000 0.502 101 Q N 2.703 122.675 119.800 0.287 0.000 2.316 101 Q HA 0.593 4.933 4.340 0.000 0.000 0.264 101 Q C -1.730 174.177 176.000 -0.155 0.000 0.987 101 Q CA -0.773 54.985 55.803 -0.076 0.000 0.852 101 Q CB 1.406 30.210 28.738 0.110 0.000 1.287 101 Q HN 0.635 nan 8.270 nan 0.000 0.448 102 I N 3.971 124.344 120.570 -0.327 0.000 2.382 102 I HA 0.392 4.562 4.170 0.000 0.000 0.286 102 I C -0.473 175.284 176.117 -0.598 0.000 1.002 102 I CA -0.402 60.673 61.300 -0.375 0.000 1.135 102 I CB 1.456 39.317 38.000 -0.231 0.000 1.288 102 I HN 0.452 nan 8.210 nan 0.000 0.448 103 R N 6.096 126.284 120.500 -0.520 0.000 2.294 103 R HA 0.568 4.908 4.340 0.000 0.000 0.319 103 R C -0.667 175.311 176.300 -0.535 0.000 0.984 103 R CA -0.401 55.430 56.100 -0.448 0.000 0.861 103 R CB 1.243 31.414 30.300 -0.215 0.000 1.104 103 R HN 0.385 nan 8.270 nan 0.000 0.451 104 F N 0.441 120.333 119.950 -0.097 0.000 2.511 104 F HA 0.212 4.738 4.527 -0.001 0.000 0.340 104 F C 1.745 177.427 175.800 -0.197 0.000 1.094 104 F CA -0.563 57.329 58.000 -0.181 0.000 1.119 104 F CB 0.584 39.344 39.000 -0.399 0.000 1.775 104 F HN 0.345 nan 8.300 nan 0.000 0.536 105 D N -1.641 118.693 120.400 -0.109 0.000 2.301 105 D HA 0.043 4.684 4.640 0.000 0.000 0.206 105 D C -0.430 175.725 176.300 -0.242 0.000 0.979 105 D CA 1.080 54.901 54.000 -0.298 0.000 0.874 105 D CB 0.302 40.742 40.800 -0.601 0.000 0.968 105 D HN 0.271 nan 8.370 nan 0.000 0.510 106 Y N -0.273 119.995 120.300 -0.054 0.000 2.602 106 Y HA 0.454 5.005 4.550 0.003 0.000 0.342 106 Y C 1.031 176.913 175.900 -0.030 0.000 1.029 106 Y CA -1.144 56.923 58.100 -0.056 0.000 1.080 106 Y CB 2.127 40.528 38.460 -0.098 0.000 1.284 106 Y HN -0.031 nan 8.280 nan 0.000 0.485 107 G N 1.066 109.962 108.800 0.161 0.000 2.881 107 G HA2 -0.228 3.732 3.960 0.000 0.000 0.681 107 G HA3 -0.228 3.732 3.960 0.000 0.000 0.681 107 G C -0.228 174.726 174.900 0.089 0.000 1.567 107 G CA -0.231 44.922 45.100 0.087 0.000 1.013 107 G HN 0.789 nan 8.290 nan 0.000 0.580 108 T N 0.517 115.112 114.554 0.070 0.000 2.934 108 T HA 0.442 4.792 4.350 0.000 0.000 0.321 108 T C 1.687 176.427 174.700 0.066 0.000 1.080 108 T CA 1.075 63.216 62.100 0.069 0.000 1.132 108 T CB -0.237 68.675 68.868 0.073 0.000 1.039 108 T HN 2.139 nan 8.240 nan 0.000 0.543 109 S N 5.032 120.742 115.700 0.017 0.000 2.634 109 S HA 0.466 4.936 4.470 0.000 0.000 0.254 109 S C 0.168 174.685 174.600 -0.139 0.000 1.299 109 S CA -0.959 57.176 58.200 -0.109 0.000 0.974 109 S CB 0.410 63.457 63.200 -0.255 0.000 1.001 109 S HN 0.813 nan 8.310 nan 0.000 0.584 110 I N 0.527 120.901 120.570 -0.326 0.000 2.608 110 I HA 0.508 4.678 4.170 0.000 0.000 0.295 110 I C -2.034 173.768 176.117 -0.525 0.000 1.049 110 I CA -1.111 60.016 61.300 -0.289 0.000 1.063 110 I CB 1.656 39.506 38.000 -0.251 0.000 1.248 110 I HN 0.754 nan 8.210 nan 0.000 0.424 111 Y N 6.608 126.870 120.300 -0.063 0.000 2.409 111 Y HA 0.439 4.989 4.550 -0.000 0.000 0.339 111 Y C -0.979 174.951 175.900 0.050 0.000 1.033 111 Y CA -0.513 57.593 58.100 0.011 0.000 1.094 111 Y CB 1.706 40.164 38.460 -0.002 0.000 1.210 111 Y HN 0.473 nan 8.280 nan 0.000 0.456 112 Y N 3.468 123.834 120.300 0.109 0.000 2.329 112 Y HA 0.411 4.961 4.550 -0.000 0.000 0.328 112 Y C -0.709 175.302 175.900 0.185 0.000 0.992 112 Y CA -1.215 56.953 58.100 0.113 0.000 1.151 112 Y CB 0.770 39.307 38.460 0.129 0.000 1.150 112 Y HN 0.626 nan 8.280 nan 0.000 0.450 113 N N 5.745 124.316 118.700 -0.215 0.000 2.492 113 N HA 0.053 4.793 4.740 0.000 0.000 0.262 113 N C -0.666 174.746 175.510 -0.163 0.000 1.202 113 N CA 0.097 53.057 53.050 -0.150 0.000 0.926 113 N CB 0.874 39.270 38.487 -0.151 0.000 1.078 113 N HN 0.614 nan 8.380 nan 0.000 0.454 114 K N 2.281 122.675 120.400 -0.010 0.000 2.412 114 K HA 0.047 4.367 4.320 0.000 0.000 0.281 114 K C 1.025 177.661 176.600 0.059 0.000 1.027 114 K CA 0.269 56.610 56.287 0.089 0.000 0.989 114 K CB 1.216 33.721 32.500 0.008 0.000 0.935 114 K HN 0.423 nan 8.250 nan 0.000 0.475 115 R N 1.857 122.443 120.500 0.143 0.000 2.250 115 R HA 0.234 4.574 4.340 0.000 0.000 0.194 115 R C 0.458 176.833 176.300 0.125 0.000 0.927 115 R CA 0.306 56.473 56.100 0.112 0.000 1.052 115 R CB 0.383 30.777 30.300 0.156 0.000 1.055 115 R HN 0.470 nan 8.270 nan 0.000 0.537 116 I N 2.211 122.882 120.570 0.168 0.000 2.433 116 I HA 0.209 4.379 4.170 0.000 0.000 0.292 116 I C -0.218 175.976 176.117 0.128 0.000 1.001 116 I CA -0.950 60.435 61.300 0.142 0.000 1.119 116 I CB 1.864 39.963 38.000 0.165 0.000 1.289 116 I HN -0.262 nan 8.210 nan 0.000 0.438 117 K N 6.389 126.843 120.400 0.090 0.000 2.751 117 K HA 0.359 4.679 4.320 0.000 0.000 0.252 117 K C -0.439 176.209 176.600 0.080 0.000 1.277 117 K CA 0.057 56.387 56.287 0.072 0.000 1.226 117 K CB -0.400 32.128 32.500 0.048 0.000 1.658 117 K HN 0.616 nan 8.250 nan 0.000 0.303 118 E N 0.399 120.666 120.200 0.112 0.000 2.446 118 E HA 0.343 4.693 4.350 0.000 0.000 0.276 118 E C -0.759 175.937 176.600 0.159 0.000 0.969 118 E CA -0.996 55.475 56.400 0.119 0.000 0.800 118 E CB 1.433 31.205 29.700 0.121 0.000 1.341 118 E HN 0.102 nan 8.360 nan 0.000 0.460 119 N N 0.264 119.057 118.700 0.156 0.000 2.456 119 N HA 0.460 5.200 4.740 0.000 0.000 0.296 119 N C -0.966 174.687 175.510 0.239 0.000 1.102 119 N CA -0.420 52.753 53.050 0.205 0.000 0.924 119 N CB 1.714 40.293 38.487 0.153 0.000 1.186 119 N HN 0.504 nan 8.380 nan 0.000 0.492 120 A N 0.361 123.383 122.820 0.337 0.000 2.354 120 A HA 0.575 4.895 4.320 0.000 0.000 0.269 120 A C 0.698 178.408 177.584 0.210 0.000 1.109 120 A CA -0.191 52.020 52.037 0.291 0.000 0.800 120 A CB 0.327 19.561 19.000 0.390 0.000 1.045 120 A HN 0.746 nan 8.150 nan 0.000 0.489 121 A N 1.220 124.113 122.820 0.122 0.000 2.288 121 A HA 0.652 4.972 4.320 0.000 0.000 0.216 121 A C 0.810 178.398 177.584 0.006 0.000 1.199 121 A CA 0.967 53.048 52.037 0.074 0.000 0.891 121 A CB -0.076 18.963 19.000 0.064 0.000 0.923 121 A HN 2.127 nan 8.150 nan 0.000 0.500 122 A N -0.510 122.289 122.820 -0.036 0.000 2.594 122 A HA 0.704 5.024 4.320 0.000 0.000 0.295 122 A C -1.365 176.070 177.584 -0.249 0.000 1.071 122 A CA -0.399 51.560 52.037 -0.130 0.000 0.685 122 A CB 0.751 19.708 19.000 -0.072 0.000 1.285 122 A HN 0.214 nan 8.150 nan 0.000 0.405 123 I N 1.414 121.770 120.570 -0.358 0.000 2.389 123 I HA 0.587 4.758 4.170 0.000 0.000 0.288 123 I C 0.505 176.482 176.117 -0.232 0.000 0.999 123 I CA -0.424 60.562 61.300 -0.522 0.000 1.129 123 I CB 1.797 39.351 38.000 -0.743 0.000 1.288 123 I HN 0.804 nan 8.210 nan 0.000 0.444 124 A N 6.022 128.768 122.820 -0.122 0.000 2.281 124 A HA 0.792 5.112 4.320 0.000 0.000 0.329 124 A C -1.583 176.096 177.584 0.157 0.000 1.122 124 A CA -0.346 51.710 52.037 0.031 0.000 0.850 124 A CB 1.415 20.440 19.000 0.041 0.000 1.207 124 A HN 0.616 nan 8.150 nan 0.000 0.495 125 Y N 1.553 121.828 120.300 -0.041 0.000 2.358 125 Y HA 0.462 5.012 4.550 0.000 0.000 0.324 125 Y C -1.470 174.329 175.900 -0.168 0.000 1.123 125 Y CA -1.840 56.154 58.100 -0.176 0.000 1.067 125 Y CB 1.419 39.856 38.460 -0.037 0.000 1.230 125 Y HN 0.738 nan 8.280 nan 0.000 0.429 126 N N 3.644 122.239 118.700 -0.175 0.000 2.242 126 N HA 0.889 5.629 4.740 0.000 0.000 0.292 126 N C -1.800 173.533 175.510 -0.295 0.000 1.125 126 N CA -0.471 52.433 53.050 -0.244 0.000 0.783 126 N CB 2.309 40.737 38.487 -0.098 0.000 1.558 126 N HN 0.802 nan 8.380 nan 0.000 0.472 127 A N 0.268 122.919 122.820 -0.282 0.000 2.596 127 A HA 0.156 4.476 4.320 0.000 0.000 0.305 127 A C 0.417 177.884 177.584 -0.195 0.000 1.032 127 A CA -0.528 51.365 52.037 -0.240 0.000 0.776 127 A CB 0.787 19.617 19.000 -0.282 0.000 1.253 127 A HN 0.748 nan 8.150 nan 0.000 0.402 128 E N 0.882 120.992 120.200 -0.150 0.000 2.107 128 E HA -0.102 4.248 4.350 0.000 0.000 0.191 128 E C 0.233 176.760 176.600 -0.123 0.000 0.982 128 E CA 1.412 57.740 56.400 -0.120 0.000 0.809 128 E CB 0.034 29.675 29.700 -0.099 0.000 0.756 128 E HN 0.555 nan 8.360 nan 0.000 0.459 129 N N 0.017 118.633 118.700 -0.139 0.000 2.827 129 N HA 0.047 4.787 4.740 0.000 0.000 0.240 129 N C -1.771 173.644 175.510 -0.159 0.000 1.352 129 N CA -0.095 52.876 53.050 -0.131 0.000 0.760 129 N CB 1.497 39.916 38.487 -0.113 0.000 1.426 129 N HN -0.030 nan 8.380 nan 0.000 0.561 130 S N 1.694 117.298 115.700 -0.160 0.000 2.558 130 S HA 0.045 4.515 4.470 0.000 0.000 0.287 130 S C 1.178 175.656 174.600 -0.202 0.000 1.321 130 S CA -0.187 57.912 58.200 -0.167 0.000 1.048 130 S CB 0.381 63.547 63.200 -0.057 0.000 0.844 130 S HN 0.525 nan 8.310 nan 0.000 0.512 131 L N 4.178 125.169 121.223 -0.386 0.000 2.418 131 L HA 0.406 4.746 4.340 0.000 0.000 0.218 131 L C 0.021 176.690 176.870 -0.336 0.000 1.125 131 L CA 1.146 55.682 54.840 -0.505 0.000 0.835 131 L CB -0.526 41.059 42.059 -0.790 0.000 0.953 131 L HN 0.653 nan 8.230 nan 0.000 0.454 132 F N -2.042 117.968 119.950 0.100 0.000 2.671 132 F HA 0.423 4.950 4.527 -0.001 0.000 0.373 132 F C 1.077 176.965 175.800 0.147 0.000 1.122 132 F CA -1.156 56.927 58.000 0.139 0.000 1.082 132 F CB 0.674 39.763 39.000 0.149 0.000 1.399 132 F HN -0.272 nan 8.300 nan 0.000 0.509 133 S N -0.399 115.525 115.700 0.373 0.000 2.632 133 S HA 0.398 4.868 4.470 0.000 0.000 0.267 133 S C -0.461 174.303 174.600 0.273 0.000 1.276 133 S CA -0.635 57.703 58.200 0.230 0.000 0.998 133 S CB 1.507 64.791 63.200 0.140 0.000 0.953 133 S HN 0.519 nan 8.310 nan 0.000 0.547 134 S N 2.561 118.375 115.700 0.191 0.000 2.707 134 S HA 0.581 5.051 4.470 0.000 0.000 0.312 134 S C -2.338 172.340 174.600 0.129 0.000 1.116 134 S CA -1.304 57.025 58.200 0.215 0.000 1.078 134 S CB 0.495 63.812 63.200 0.196 0.000 0.997 134 S HN 0.773 nan 8.310 nan 0.000 0.477 135 P HA 0.520 nan 4.420 nan 0.000 0.297 135 P C -0.684 176.592 177.300 -0.040 0.000 1.307 135 P CA -0.591 62.369 63.100 -0.233 0.000 0.773 135 P CB 0.639 31.748 31.700 -0.986 0.000 1.265 136 V N -4.142 115.772 119.914 0.000 0.000 2.732 136 V HA 0.556 4.676 4.120 0.000 0.000 0.310 136 V C 0.082 176.151 176.094 -0.041 0.000 1.053 136 V CA -0.564 61.709 62.300 -0.045 0.000 0.957 136 V CB 0.979 32.714 31.823 -0.148 0.000 1.018 136 V HN 0.473 nan 8.190 nan 0.000 0.452 137 T N 2.950 117.483 114.554 -0.035 0.000 2.817 137 T HA 0.594 4.944 4.350 0.000 0.000 0.293 137 T C -0.317 174.341 174.700 -0.071 0.000 0.964 137 T CA -0.132 61.974 62.100 0.012 0.000 1.085 137 T CB 1.123 70.002 68.868 0.018 0.000 0.921 137 T HN 0.723 nan 8.240 nan 0.000 0.502 138 V N 4.375 124.255 119.914 -0.056 0.000 2.443 138 V HA 0.349 4.469 4.120 0.000 0.000 0.293 138 V C -0.518 175.577 176.094 0.000 0.000 1.021 138 V CA -0.998 61.270 62.300 -0.052 0.000 0.848 138 V CB 1.821 33.608 31.823 -0.060 0.000 0.998 138 V HN 0.833 nan 8.190 nan 0.000 0.424 139 D N 3.689 124.071 120.400 -0.031 0.000 2.349 139 D HA 0.428 5.068 4.640 0.000 0.000 0.232 139 D C -0.659 175.604 176.300 -0.062 0.000 1.071 139 D CA -0.096 53.849 54.000 -0.091 0.000 0.832 139 D CB 2.680 43.408 40.800 -0.120 0.000 1.086 139 D HN 0.273 nan 8.370 nan 0.000 0.504 140 V N 4.496 124.392 119.914 -0.030 0.000 2.370 140 V HA 0.181 4.301 4.120 0.000 0.000 0.283 140 V C 0.163 176.208 176.094 -0.082 0.000 1.023 140 V CA -0.600 61.764 62.300 0.106 0.000 0.857 140 V CB 1.345 33.363 31.823 0.325 0.000 0.985 140 V HN 0.482 nan 8.190 nan 0.000 0.443 141 H N 3.093 122.225 119.070 0.103 0.000 2.533 141 H HA 0.348 4.904 4.556 -0.000 0.000 0.343 141 H C 1.013 176.325 175.328 -0.026 0.000 1.160 141 H CA -0.022 56.042 56.048 0.028 0.000 1.218 141 H CB 2.305 32.072 29.762 0.008 0.000 1.566 141 H HN 0.696 nan 8.280 nan 0.000 0.522 142 G N 1.595 110.451 108.800 0.093 0.000 2.623 142 G HA2 0.155 4.115 3.960 0.000 0.000 0.214 142 G HA3 0.155 4.115 3.960 0.000 0.000 0.214 142 G C 0.384 175.266 174.900 -0.031 0.000 1.138 142 G CA 0.322 45.423 45.100 0.001 0.000 0.794 142 G HN 0.528 nan 8.290 nan 0.000 0.535 143 L N -3.405 117.822 121.223 0.006 0.000 2.724 143 L HA 0.577 4.917 4.340 0.000 0.000 0.258 143 L C -1.123 175.710 176.870 -0.062 0.000 0.967 143 L CA -1.474 53.343 54.840 -0.038 0.000 0.891 143 L CB 1.211 43.249 42.059 -0.035 0.000 1.456 143 L HN -0.134 nan 8.230 nan 0.000 0.416 144 L N 4.103 125.273 121.223 -0.088 0.000 2.601 144 L HA 0.304 4.644 4.340 0.000 0.000 0.277 144 L C -1.900 174.875 176.870 -0.157 0.000 1.219 144 L CA 0.023 54.780 54.840 -0.138 0.000 0.915 144 L CB -0.192 41.819 42.059 -0.080 0.000 1.160 144 L HN 0.582 nan 8.230 nan 0.000 0.494 145 P HA 0.371 nan 4.420 nan 0.000 0.278 145 P C -2.690 174.538 177.300 -0.120 0.000 1.258 145 P CA -1.713 61.273 63.100 -0.191 0.000 0.811 145 P CB -0.073 31.448 31.700 -0.298 0.000 1.063 146 P HA 0.055 nan 4.420 nan 0.000 0.263 146 P C -0.465 176.806 177.300 -0.049 0.000 1.175 146 P CA 0.685 63.757 63.100 -0.047 0.000 0.761 146 P CB 0.164 31.846 31.700 -0.029 0.000 0.794 147 L N 5.477 126.677 121.223 -0.038 0.000 2.289 147 L HA 0.416 4.756 4.340 0.000 0.000 0.285 147 L C -1.362 175.495 176.870 -0.021 0.000 1.049 147 L CA -2.009 52.812 54.840 -0.033 0.000 0.804 147 L CB 0.516 42.559 42.059 -0.028 0.000 1.195 147 L HN 0.333 nan 8.230 nan 0.000 0.428 148 P HA 0.171 nan 4.420 nan 0.000 0.272 148 P C -2.033 175.262 177.300 -0.008 0.000 1.240 148 P CA -1.155 61.939 63.100 -0.010 0.000 0.791 148 P CB 0.070 31.766 31.700 -0.008 0.000 0.978 149 P HA -0.073 nan 4.420 nan 0.000 0.222 149 P C -0.444 176.855 177.300 -0.002 0.000 1.142 149 P CA 1.453 64.550 63.100 -0.004 0.000 0.788 149 P CB 0.182 31.881 31.700 -0.003 0.000 0.767 150 A N 0.000 122.819 122.820 -0.002 0.000 2.254 150 A HA 0.000 4.320 4.320 0.000 0.000 0.244 150 A CA 0.000 52.037 52.037 0.000 0.000 0.836 150 A CB 0.000 19.001 19.000 0.002 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486