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_A 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 0.000 176.128 176.300 -0.287 0.000 1.140 1 M CA 0.000 55.160 55.300 -0.233 0.000 0.988 1 M CB 0.000 32.489 32.600 -0.185 0.000 1.302 2 L N 5.408 126.397 121.223 -0.391 0.000 2.289 2 L HA 0.822 5.163 4.340 0.002 0.000 0.285 2 L C -1.991 174.550 176.870 -0.548 0.000 1.049 2 L CA 0.176 54.808 54.840 -0.347 0.000 0.804 2 L CB 0.872 42.758 42.059 -0.288 0.000 1.195 2 L HN 0.712 nan 8.230 nan 0.000 0.428 3 Y N 2.558 122.720 120.300 -0.231 0.000 2.576 3 Y HA 0.492 5.043 4.550 0.002 0.000 0.346 3 Y C -0.697 175.048 175.900 -0.259 0.000 1.018 3 Y CA -0.626 57.355 58.100 -0.199 0.000 1.050 3 Y CB 1.788 40.195 38.460 -0.088 0.000 1.280 3 Y HN 0.564 nan 8.280 nan 0.000 0.474 4 H N 1.961 121.113 119.070 0.136 0.000 2.792 4 H HA 0.341 4.898 4.556 0.002 0.000 0.298 4 H C -1.317 173.992 175.328 -0.032 0.000 1.042 4 H CA -0.768 55.256 56.048 -0.038 0.000 1.300 4 H CB 1.142 30.855 29.762 -0.083 0.000 1.431 4 H HN 0.306 nan 8.280 nan 0.000 0.496 5 L N 4.769 126.033 121.223 0.069 0.000 2.295 5 L HA 0.290 4.632 4.340 0.002 0.000 0.288 5 L C -1.211 175.760 176.870 0.168 0.000 1.079 5 L CA -0.104 54.821 54.840 0.142 0.000 0.830 5 L CB -0.721 41.397 42.059 0.099 0.000 1.200 5 L HN 0.362 nan 8.230 nan 0.000 0.438 6 F N 3.741 123.845 119.950 0.257 0.000 2.389 6 F HA 0.296 4.824 4.527 0.002 0.000 0.337 6 F C 0.698 176.623 175.800 0.209 0.000 1.112 6 F CA -0.104 58.034 58.000 0.230 0.000 1.192 6 F CB 1.063 40.127 39.000 0.106 0.000 1.185 6 F HN 0.221 nan 8.300 nan 0.000 0.552 7 V N 4.428 124.433 119.914 0.152 0.000 2.901 7 V HA -0.021 4.100 4.120 0.002 0.000 0.307 7 V C 0.330 176.275 176.094 -0.247 0.000 1.084 7 V CA -0.400 61.569 62.300 -0.552 0.000 1.184 7 V CB 0.092 31.556 31.823 -0.600 0.000 0.941 7 V HN 0.898 nan 8.190 nan 0.000 0.493 8 N N 3.988 122.489 118.700 -0.333 0.000 2.727 8 N HA -0.211 4.531 4.740 0.002 0.000 0.249 8 N C -0.335 175.145 175.510 -0.049 0.000 1.048 8 N CA 1.546 54.501 53.050 -0.158 0.000 0.714 8 N CB -1.207 37.195 38.487 -0.142 0.000 0.959 8 N HN 0.948 nan 8.380 nan 0.000 0.544 9 N N -0.768 117.940 118.700 0.013 0.000 3.449 9 N HA 0.375 5.116 4.740 0.002 0.000 0.312 9 N C -1.643 173.928 175.510 0.103 0.000 1.582 9 N CA -0.552 52.541 53.050 0.071 0.000 0.850 9 N CB 1.109 39.675 38.487 0.131 0.000 1.822 9 N HN 0.229 nan 8.380 nan 0.000 0.577 10 Q N -0.738 119.125 119.800 0.106 0.000 2.707 10 Q HA 0.621 4.963 4.340 0.002 0.000 0.307 10 Q C -1.781 174.265 176.000 0.077 0.000 0.934 10 Q CA -0.959 54.889 55.803 0.076 0.000 0.753 10 Q CB 2.065 30.819 28.738 0.026 0.000 1.478 10 Q HN 0.320 nan 8.270 nan 0.000 0.458 11 V N -2.191 117.724 119.914 0.000 0.000 2.686 11 V HA 0.627 4.748 4.120 0.002 0.000 0.306 11 V C -0.966 175.077 176.094 -0.085 0.000 1.065 11 V CA -0.875 61.421 62.300 -0.008 0.000 0.894 11 V CB 1.615 33.407 31.823 -0.052 0.000 1.004 11 V HN 0.846 nan 8.190 nan 0.000 0.424 12 K N 4.616 125.017 120.400 0.002 0.000 2.276 12 K HA 0.568 4.890 4.320 0.002 0.000 0.285 12 K C -0.579 176.034 176.600 0.020 0.000 1.062 12 K CA -0.635 55.656 56.287 0.007 0.000 0.918 12 K CB 0.872 33.404 32.500 0.053 0.000 1.055 12 K HN 0.840 nan 8.250 nan 0.000 0.477 13 L N 4.527 125.721 121.223 -0.047 0.000 2.426 13 L HA 0.019 4.360 4.340 0.002 0.000 0.271 13 L C 1.604 178.575 176.870 0.168 0.000 1.169 13 L CA -0.584 54.263 54.840 0.012 0.000 0.836 13 L CB 0.947 42.997 42.059 -0.014 0.000 1.112 13 L HN 0.694 nan 8.230 nan 0.000 0.465 14 Q N 1.517 121.485 119.800 0.281 0.000 2.167 14 Q HA -0.031 4.310 4.340 0.002 0.000 0.202 14 Q C -0.159 175.920 176.000 0.131 0.000 0.970 14 Q CA 1.217 57.126 55.803 0.177 0.000 0.855 14 Q CB -0.153 28.674 28.738 0.147 0.000 0.911 14 Q HN 0.664 nan 8.270 nan 0.000 0.438 15 N N 0.257 119.047 118.700 0.150 0.000 2.321 15 N HA 0.171 4.912 4.740 0.002 0.000 0.290 15 N C -1.482 174.113 175.510 0.142 0.000 1.212 15 N CA -0.671 52.451 53.050 0.121 0.000 0.767 15 N CB 1.364 39.914 38.487 0.105 0.000 1.494 15 N HN -0.206 nan 8.380 nan 0.000 0.479 16 D N 0.520 120.994 120.400 0.124 0.000 2.455 16 D HA 0.008 4.649 4.640 0.002 0.000 0.241 16 D C -0.767 175.655 176.300 0.202 0.000 1.138 16 D CA 0.340 54.432 54.000 0.154 0.000 0.877 16 D CB 0.277 41.146 40.800 0.114 0.000 1.187 16 D HN 0.264 nan 8.370 nan 0.000 0.451 17 F N 3.169 123.191 119.950 0.120 0.000 2.421 17 F HA 0.207 4.735 4.527 0.002 0.000 0.358 17 F C 0.667 176.551 175.800 0.140 0.000 1.115 17 F CA -0.178 57.913 58.000 0.152 0.000 1.160 17 F CB 0.139 39.285 39.000 0.243 0.000 1.123 17 F HN 0.251 nan 8.300 nan 0.000 0.508 18 K N 5.462 125.721 120.400 -0.234 0.000 2.250 18 K HA 0.662 4.983 4.320 0.002 0.000 0.261 18 K C -3.189 173.239 176.600 -0.286 0.000 1.047 18 K CA -2.374 53.817 56.287 -0.159 0.000 0.884 18 K CB 0.996 33.462 32.500 -0.055 0.000 1.476 18 K HN 0.116 nan 8.250 nan 0.000 0.445 19 P HA -0.069 nan 4.420 nan 0.000 0.263 19 P C -0.647 176.530 177.300 -0.205 0.000 1.175 19 P CA 0.897 63.876 63.100 -0.202 0.000 0.761 19 P CB 0.243 31.867 31.700 -0.125 0.000 0.794 20 E N -1.095 118.962 120.200 -0.238 0.000 4.201 20 E HA -0.135 4.216 4.350 0.002 0.000 0.387 20 E C -0.079 176.380 176.600 -0.234 0.000 0.566 20 E CA 0.906 57.188 56.400 -0.196 0.000 1.404 20 E CB -2.005 27.626 29.700 -0.115 0.000 1.860 20 E HN 0.452 nan 8.360 nan 0.000 0.379 21 S N 0.643 116.118 115.700 -0.374 0.000 2.562 21 S HA 0.383 4.854 4.470 0.002 0.000 0.281 21 S C 0.338 174.730 174.600 -0.346 0.000 1.333 21 S CA -0.065 57.860 58.200 -0.459 0.000 1.052 21 S CB 1.648 64.236 63.200 -1.021 0.000 0.884 21 S HN 0.134 nan 8.310 nan 0.000 0.506 22 V N 1.734 121.667 119.914 0.032 0.000 2.638 22 V HA 0.736 4.857 4.120 0.002 0.000 0.306 22 V C -0.296 176.096 176.094 0.497 0.000 1.052 22 V CA -0.828 61.603 62.300 0.218 0.000 0.885 22 V CB 1.726 33.575 31.823 0.042 0.000 0.999 22 V HN 0.946 nan 8.190 nan 0.000 0.424 23 A N 3.508 126.614 122.820 0.477 0.000 2.310 23 A HA 0.864 5.186 4.320 0.002 0.000 0.304 23 A C 0.020 177.696 177.584 0.154 0.000 1.231 23 A CA -0.294 51.935 52.037 0.321 0.000 0.799 23 A CB 1.131 20.251 19.000 0.200 0.000 1.162 23 A HN 1.349 nan 8.150 nan 0.000 0.486 24 A N 3.948 126.850 122.820 0.137 0.000 2.444 24 A HA 0.623 4.945 4.320 0.002 0.000 0.332 24 A C -0.267 177.299 177.584 -0.030 0.000 1.430 24 A CA -0.250 51.817 52.037 0.051 0.000 0.975 24 A CB -0.426 18.636 19.000 0.104 0.000 1.147 24 A HN 0.739 nan 8.150 nan 0.000 0.524 25 I N 2.693 123.191 120.570 -0.120 0.000 2.325 25 I HA 0.355 4.527 4.170 0.002 0.000 0.291 25 I C 0.399 176.385 176.117 -0.219 0.000 1.019 25 I CA -0.037 61.125 61.300 -0.230 0.000 1.302 25 I CB 0.967 38.697 38.000 -0.450 0.000 1.401 25 I HN 0.599 nan 8.210 nan 0.000 0.485 26 R N 3.911 124.300 120.500 -0.184 0.000 2.628 26 R HA 0.511 4.852 4.340 0.002 0.000 0.288 26 R C -0.933 175.267 176.300 -0.167 0.000 0.980 26 R CA -0.684 55.317 56.100 -0.164 0.000 0.891 26 R CB 2.428 32.676 30.300 -0.086 0.000 1.188 26 R HN 0.580 nan 8.270 nan 0.000 0.450 27 S N 0.115 115.698 115.700 -0.194 0.000 2.509 27 S HA 0.158 4.629 4.470 0.002 0.000 0.297 27 S C 0.827 175.419 174.600 -0.014 0.000 1.118 27 S CA -0.643 57.490 58.200 -0.110 0.000 1.074 27 S CB 1.258 64.355 63.200 -0.172 0.000 1.038 27 S HN 0.673 nan 8.310 nan 0.000 0.498 28 S N 2.548 118.264 115.700 0.028 0.000 2.631 28 S HA 0.602 5.073 4.470 0.002 0.000 0.217 28 S C 0.364 175.013 174.600 0.080 0.000 0.958 28 S CA 0.043 58.267 58.200 0.040 0.000 0.920 28 S CB -0.340 62.874 63.200 0.024 0.000 0.776 28 S HN 1.147 nan 8.310 nan 0.000 0.517 29 A N 0.603 123.502 122.820 0.133 0.000 2.566 29 A HA 0.684 5.005 4.320 0.002 0.000 0.290 29 A C -2.025 175.757 177.584 0.328 0.000 1.071 29 A CA -0.781 51.366 52.037 0.184 0.000 0.658 29 A CB 0.592 19.669 19.000 0.129 0.000 1.285 29 A HN 0.504 nan 8.150 nan 0.000 0.427 30 F N 1.954 121.991 119.950 0.145 0.000 2.577 30 F HA 0.467 4.995 4.527 0.002 0.000 0.344 30 F C -0.887 174.968 175.800 0.092 0.000 1.145 30 F CA -1.057 57.048 58.000 0.175 0.000 0.996 30 F CB 1.470 40.575 39.000 0.176 0.000 1.248 30 F HN 0.463 nan 8.300 nan 0.000 0.447 31 N N 4.452 122.870 118.700 -0.470 0.000 2.602 31 N HA 0.021 4.762 4.740 0.002 0.000 0.238 31 N C 1.158 176.231 175.510 -0.729 0.000 1.084 31 N CA 0.420 53.207 53.050 -0.437 0.000 0.952 31 N CB 1.309 39.640 38.487 -0.261 0.000 1.244 31 N HN 0.720 nan 8.380 nan 0.000 0.512 32 S N 1.618 116.910 115.700 -0.680 0.000 2.462 32 S HA -0.164 4.307 4.470 0.002 0.000 0.243 32 S C 1.036 175.485 174.600 -0.252 0.000 1.003 32 S CA 1.003 58.921 58.200 -0.470 0.000 0.970 32 S CB -0.067 63.097 63.200 -0.060 0.000 0.762 32 S HN 0.431 nan 8.310 nan 0.000 0.510 33 K N 1.443 121.706 120.400 -0.228 0.000 2.437 33 K HA 0.285 4.606 4.320 0.002 0.000 0.205 33 K C 0.904 177.392 176.600 -0.188 0.000 1.026 33 K CA 0.026 56.218 56.287 -0.158 0.000 1.153 33 K CB 0.497 32.931 32.500 -0.110 0.000 0.863 33 K HN 0.436 nan 8.250 nan 0.000 0.502 34 G N 0.175 108.816 108.800 -0.266 0.000 2.537 34 G HA2 0.418 4.379 3.960 0.002 0.000 0.273 34 G HA3 0.418 4.379 3.960 0.002 0.000 0.273 34 G C 0.157 174.906 174.900 -0.253 0.000 1.189 34 G CA -0.438 44.501 45.100 -0.268 0.000 0.881 34 G HN 0.205 nan 8.290 nan 0.000 0.535 35 G N -1.277 107.380 108.800 -0.238 0.000 2.857 35 G HA2 0.484 4.445 3.960 0.002 0.000 0.217 35 G HA3 0.484 4.445 3.960 0.002 0.000 0.217 35 G C 0.009 174.751 174.900 -0.262 0.000 1.357 35 G CA -0.339 44.626 45.100 -0.226 0.000 1.033 35 G HN 0.661 nan 8.290 nan 0.000 0.571 36 T N 1.148 115.567 114.554 -0.226 0.000 2.866 36 T HA 0.372 4.723 4.350 0.002 0.000 0.293 36 T C -0.136 174.425 174.700 -0.231 0.000 1.005 36 T CA 0.724 62.688 62.100 -0.226 0.000 1.162 36 T CB 0.201 68.964 68.868 -0.175 0.000 0.968 36 T HN 0.379 nan 8.240 nan 0.000 0.530 37 T N 3.712 118.118 114.554 -0.246 0.000 2.841 37 T HA 0.526 4.877 4.350 0.002 0.000 0.285 37 T C -0.387 174.194 174.700 -0.199 0.000 0.991 37 T CA -0.586 61.371 62.100 -0.238 0.000 0.966 37 T CB 1.291 69.977 68.868 -0.304 0.000 0.962 37 T HN 0.327 nan 8.240 nan 0.000 0.438 38 V N 3.864 123.637 119.914 -0.234 0.000 2.555 38 V HA 0.627 4.749 4.120 0.002 0.000 0.302 38 V C -1.067 174.843 176.094 -0.307 0.000 1.038 38 V CA -0.860 61.313 62.300 -0.211 0.000 0.887 38 V CB 1.576 33.345 31.823 -0.090 0.000 0.991 38 V HN 0.842 nan 8.190 nan 0.000 0.434 39 F N 3.180 123.159 119.950 0.049 0.000 2.518 39 F HA 0.562 5.090 4.527 0.002 0.000 0.323 39 F C 0.288 176.124 175.800 0.059 0.000 1.129 39 F CA -0.559 57.474 58.000 0.055 0.000 0.920 39 F CB 1.901 40.926 39.000 0.043 0.000 1.160 39 F HN 0.395 nan 8.300 nan 0.000 0.440 40 N N 3.132 121.952 118.700 0.200 0.000 2.284 40 N HA 0.390 5.131 4.740 0.002 0.000 0.300 40 N C -1.488 174.043 175.510 0.036 0.000 1.047 40 N CA -0.532 52.646 53.050 0.214 0.000 0.821 40 N CB 1.947 40.572 38.487 0.230 0.000 1.337 40 N HN 0.299 nan 8.380 nan 0.000 0.482 41 F N 1.907 121.856 119.950 -0.000 0.000 2.361 41 F HA 0.436 4.964 4.527 0.002 0.000 0.364 41 F C 0.409 176.223 175.800 0.023 0.000 1.120 41 F CA -0.552 57.409 58.000 -0.066 0.000 1.102 41 F CB 0.694 39.582 39.000 -0.187 0.000 1.183 41 F HN 0.108 nan 8.300 nan 0.000 0.476 42 L N 2.898 124.190 121.223 0.115 0.000 2.334 42 L HA 0.573 4.915 4.340 0.002 0.000 0.275 42 L C 0.442 177.386 176.870 0.124 0.000 1.036 42 L CA -0.827 54.080 54.840 0.111 0.000 0.807 42 L CB 1.743 43.836 42.059 0.057 0.000 1.231 42 L HN 0.597 nan 8.230 nan 0.000 0.438 43 S N 0.885 116.656 115.700 0.119 0.000 2.707 43 S HA 0.468 4.939 4.470 0.002 0.000 0.276 43 S C 1.068 175.715 174.600 0.078 0.000 1.179 43 S CA -0.111 58.158 58.200 0.115 0.000 0.992 43 S CB 1.575 64.842 63.200 0.112 0.000 1.030 43 S HN 0.696 nan 8.310 nan 0.000 0.554 44 A N 0.864 123.727 122.820 0.072 0.000 1.940 44 A HA 0.113 4.434 4.320 0.002 0.000 0.219 44 A C 2.007 179.615 177.584 0.041 0.000 1.176 44 A CA 1.652 53.721 52.037 0.054 0.000 0.631 44 A CB -1.690 17.341 19.000 0.052 0.000 0.814 44 A HN 1.229 nan 8.150 nan 0.000 0.446 45 G N -1.663 107.162 108.800 0.042 0.000 3.026 45 G HA2 0.279 4.240 3.960 0.002 0.000 0.208 45 G HA3 0.279 4.240 3.960 0.002 0.000 0.208 45 G C 0.301 175.215 174.900 0.022 0.000 1.169 45 G CA 0.544 45.662 45.100 0.029 0.000 0.788 45 G HN 0.617 nan 8.290 nan 0.000 0.533 46 E N -0.668 119.550 120.200 0.030 0.000 2.694 46 E HA -0.148 4.203 4.350 0.002 0.000 0.272 46 E C -0.535 176.073 176.600 0.013 0.000 1.040 46 E CA 0.061 56.474 56.400 0.022 0.000 0.809 46 E CB -1.195 28.509 29.700 0.007 0.000 1.389 46 E HN 0.426 nan 8.360 nan 0.000 0.413 47 N N 0.759 119.478 118.700 0.031 0.000 2.472 47 N HA 0.241 4.982 4.740 0.002 0.000 0.277 47 N C 0.157 175.702 175.510 0.060 0.000 1.081 47 N CA -0.111 52.953 53.050 0.023 0.000 0.973 47 N CB 0.701 39.214 38.487 0.044 0.000 1.105 47 N HN 0.138 nan 8.380 nan 0.000 0.470 48 I N 3.643 124.232 120.570 0.032 0.000 2.311 48 I HA 0.005 4.176 4.170 0.002 0.000 0.297 48 I C 1.627 177.858 176.117 0.191 0.000 1.131 48 I CA -0.133 61.235 61.300 0.112 0.000 1.289 48 I CB 0.206 38.253 38.000 0.079 0.000 1.446 48 I HN 0.370 nan 8.210 nan 0.000 0.524 49 L N 5.614 126.975 121.223 0.230 0.000 2.056 49 L HA -0.005 4.336 4.340 0.002 0.000 0.207 49 L C 0.516 177.564 176.870 0.297 0.000 1.078 49 L CA 1.155 56.175 54.840 0.300 0.000 0.749 49 L CB -0.191 42.081 42.059 0.354 0.000 0.901 49 L HN 0.468 nan 8.230 nan 0.000 0.433 50 L N -0.660 120.666 121.223 0.172 0.000 2.441 50 L HA 0.399 4.740 4.340 0.002 0.000 0.270 50 L C -0.982 176.009 176.870 0.202 0.000 0.973 50 L CA -0.425 54.413 54.840 -0.002 0.000 0.842 50 L CB 1.329 43.049 42.059 -0.565 0.000 1.239 50 L HN -0.018 nan 8.230 nan 0.000 0.406 51 H N 5.196 124.330 119.070 0.108 0.000 2.511 51 H HA 0.674 5.232 4.556 0.003 0.000 0.328 51 H C -1.263 174.078 175.328 0.022 0.000 1.044 51 H CA -0.442 55.700 56.048 0.156 0.000 1.212 51 H CB 1.074 31.009 29.762 0.290 0.000 1.428 51 H HN 0.606 nan 8.280 nan 0.000 0.483 52 I N 4.666 125.041 120.570 -0.324 0.000 2.405 52 I HA 0.155 4.326 4.170 0.002 0.000 0.280 52 I C -0.247 175.581 176.117 -0.481 0.000 1.027 52 I CA -0.476 60.613 61.300 -0.351 0.000 1.161 52 I CB 1.382 39.417 38.000 0.059 0.000 1.300 52 I HN 0.494 nan 8.210 nan 0.000 0.463 53 S N 7.796 123.122 115.700 -0.624 0.000 2.474 53 S HA 0.544 5.015 4.470 0.002 0.000 0.320 53 S C -0.296 174.134 174.600 -0.283 0.000 1.067 53 S CA -0.526 57.409 58.200 -0.441 0.000 1.127 53 S CB 0.059 63.025 63.200 -0.391 0.000 0.971 53 S HN 0.430 nan 8.310 nan 0.000 0.472 54 I N 5.775 126.238 120.570 -0.179 0.000 2.322 54 I HA 0.340 4.511 4.170 0.002 0.000 0.292 54 I C 0.471 176.436 176.117 -0.254 0.000 1.060 54 I CA -0.121 61.103 61.300 -0.126 0.000 1.309 54 I CB 0.554 38.554 38.000 -0.000 0.000 1.415 54 I HN 0.421 nan 8.210 nan 0.000 0.492 55 R N 8.150 128.470 120.500 -0.301 0.000 2.335 55 R HA 0.250 4.592 4.340 0.002 0.000 0.302 55 R C -1.870 174.123 176.300 -0.512 0.000 1.147 55 R CA -1.477 54.421 56.100 -0.338 0.000 1.111 55 R CB 0.992 31.163 30.300 -0.215 0.000 1.122 55 R HN 0.404 nan 8.270 nan 0.000 0.557 56 P HA -0.198 nan 4.420 nan 0.000 0.215 56 P C 1.306 178.408 177.300 -0.330 0.000 1.153 56 P CA 1.528 64.134 63.100 -0.822 0.000 0.853 56 P CB 0.297 31.640 31.700 -0.595 0.000 0.788 57 G N 0.180 108.836 108.800 -0.239 0.000 2.450 57 G HA2 -0.252 3.709 3.960 0.002 0.000 0.220 57 G HA3 -0.252 3.709 3.960 0.002 0.000 0.220 57 G C 1.514 176.354 174.900 -0.100 0.000 1.130 57 G CA 0.523 45.541 45.100 -0.136 0.000 0.760 57 G HN 0.380 nan 8.290 nan 0.000 0.557 58 E N -0.011 120.117 120.200 -0.120 0.000 2.474 58 E HA 0.022 4.373 4.350 0.002 0.000 0.195 58 E C 0.883 177.459 176.600 -0.038 0.000 1.039 58 E CA -0.081 56.276 56.400 -0.071 0.000 0.881 58 E CB -0.030 29.625 29.700 -0.076 0.000 0.970 58 E HN 0.245 nan 8.360 nan 0.000 0.486 59 N N 0.369 119.039 118.700 -0.050 0.000 2.727 59 N HA -0.191 4.550 4.740 0.002 0.000 0.249 59 N C -1.597 173.982 175.510 0.115 0.000 1.048 59 N CA 0.906 54.004 53.050 0.079 0.000 0.714 59 N CB -1.163 37.389 38.487 0.108 0.000 0.959 59 N HN 0.139 nan 8.380 nan 0.000 0.544 60 V N 0.145 120.084 119.914 0.042 0.000 3.147 60 V HA 0.670 4.791 4.120 0.002 0.000 0.306 60 V C -0.871 175.233 176.094 0.015 0.000 1.209 60 V CA -0.949 61.390 62.300 0.064 0.000 1.023 60 V CB 2.011 33.852 31.823 0.031 0.000 1.059 60 V HN 0.150 nan 8.190 nan 0.000 0.435 61 I N 4.416 125.000 120.570 0.025 0.000 2.410 61 I HA 0.492 4.664 4.170 0.002 0.000 0.286 61 I C -0.672 175.311 176.117 -0.223 0.000 1.009 61 I CA -0.830 60.398 61.300 -0.119 0.000 1.111 61 I CB 1.860 39.801 38.000 -0.098 0.000 1.262 61 I HN 0.256 nan 8.210 nan 0.000 0.443 62 V N 6.779 126.490 119.914 -0.338 0.000 2.532 62 V HA 0.454 4.575 4.120 0.002 0.000 0.295 62 V C -0.563 175.240 176.094 -0.485 0.000 1.041 62 V CA -0.352 61.800 62.300 -0.245 0.000 0.926 62 V CB 1.651 33.388 31.823 -0.142 0.000 0.992 62 V HN 0.366 nan 8.190 nan 0.000 0.457 63 F N 3.751 123.707 119.950 0.010 0.000 2.520 63 F HA 0.660 5.188 4.527 0.002 0.000 0.322 63 F C 0.304 176.114 175.800 0.017 0.000 1.103 63 F CA -0.435 57.502 58.000 -0.105 0.000 0.926 63 F CB 1.821 40.688 39.000 -0.221 0.000 1.154 63 F HN 0.448 nan 8.300 nan 0.000 0.453 64 N N -0.013 118.807 118.700 0.200 0.000 3.277 64 N HA 0.612 5.354 4.740 0.002 0.000 0.278 64 N C -1.803 174.047 175.510 0.567 0.000 1.544 64 N CA -0.572 52.741 53.050 0.439 0.000 0.869 64 N CB 2.335 41.017 38.487 0.325 0.000 1.584 64 N HN 0.490 nan 8.380 nan 0.000 0.564 65 S N -0.537 115.565 115.700 0.670 0.000 2.550 65 S HA 0.775 5.247 4.470 0.002 0.000 0.270 65 S C -1.455 173.317 174.600 0.287 0.000 1.145 65 S CA -0.824 57.676 58.200 0.500 0.000 0.852 65 S CB 2.485 65.965 63.200 0.466 0.000 1.119 65 S HN 0.735 nan 8.310 nan 0.000 0.465 66 R N 0.867 121.366 120.500 -0.002 0.000 2.664 66 R HA 0.512 4.853 4.340 0.002 0.000 0.260 66 R C -1.844 174.341 176.300 -0.191 0.000 1.062 66 R CA -0.894 55.067 56.100 -0.231 0.000 0.902 66 R CB 0.285 30.110 30.300 -0.792 0.000 1.258 66 R HN 0.496 nan 8.270 nan 0.000 0.465 67 L N 2.894 124.035 121.223 -0.136 0.000 2.472 67 L HA 0.173 4.515 4.340 0.002 0.000 0.260 67 L C 1.927 178.712 176.870 -0.142 0.000 1.209 67 L CA -0.198 54.588 54.840 -0.090 0.000 0.817 67 L CB 0.533 42.559 42.059 -0.054 0.000 1.106 67 L HN 0.874 nan 8.230 nan 0.000 0.479 68 K N 1.181 121.527 120.400 -0.091 0.000 2.059 68 K HA -0.188 4.134 4.320 0.002 0.000 0.212 68 K C 0.640 177.172 176.600 -0.113 0.000 1.050 68 K CA 1.863 58.094 56.287 -0.093 0.000 0.927 68 K CB 0.085 32.556 32.500 -0.048 0.000 0.714 68 K HN 0.596 nan 8.250 nan 0.000 0.447 69 N N 0.193 118.838 118.700 -0.092 0.000 2.389 69 N HA 0.138 4.879 4.740 0.002 0.000 0.260 69 N C -0.252 175.201 175.510 -0.094 0.000 1.191 69 N CA 0.072 53.071 53.050 -0.086 0.000 0.885 69 N CB 1.444 39.900 38.487 -0.052 0.000 1.162 69 N HN 0.205 nan 8.380 nan 0.000 0.512 70 G N -0.578 108.140 108.800 -0.137 0.000 2.667 70 G HA2 0.716 4.677 3.960 0.002 0.000 0.310 70 G HA3 0.716 4.677 3.960 0.002 0.000 0.310 70 G C -0.854 173.936 174.900 -0.184 0.000 1.259 70 G CA -0.500 44.525 45.100 -0.124 0.000 1.019 70 G HN 0.167 nan 8.290 nan 0.000 0.496 71 A N -0.938 121.813 122.820 -0.115 0.000 2.293 71 A HA 0.624 4.945 4.320 0.002 0.000 0.302 71 A C -0.652 176.894 177.584 -0.063 0.000 1.119 71 A CA -0.647 51.337 52.037 -0.087 0.000 0.823 71 A CB 0.352 19.360 19.000 0.013 0.000 1.097 71 A HN 0.597 nan 8.150 nan 0.000 0.491 72 W N 0.937 122.247 121.300 0.016 0.000 2.170 72 W HA 0.402 5.063 4.660 0.003 0.000 0.342 72 W C 1.075 177.628 176.519 0.055 0.000 1.294 72 W CA 0.973 58.334 57.345 0.027 0.000 1.246 72 W CB 0.719 30.184 29.460 0.008 0.000 1.156 72 W HN 0.925 nan 8.180 nan 0.000 0.572 73 G N 2.262 111.292 108.800 0.383 0.000 2.583 73 G HA2 0.522 4.483 3.960 0.002 0.000 0.280 73 G HA3 0.522 4.483 3.960 0.002 0.000 0.280 73 G C -2.440 172.606 174.900 0.244 0.000 1.376 73 G CA -1.232 44.021 45.100 0.255 0.000 1.043 73 G HN 0.269 nan 8.290 nan 0.000 0.538 74 P HA 0.153 nan 4.420 nan 0.000 0.268 74 P C -0.575 176.846 177.300 0.203 0.000 1.205 74 P CA 0.189 63.387 63.100 0.162 0.000 0.771 74 P CB 1.174 32.951 31.700 0.128 0.000 0.858 75 E N 1.490 121.789 120.200 0.165 0.000 2.313 75 E HA 0.244 4.596 4.350 0.002 0.000 0.272 75 E C -0.178 176.555 176.600 0.221 0.000 1.038 75 E CA -0.478 56.032 56.400 0.184 0.000 0.863 75 E CB 0.948 30.704 29.700 0.092 0.000 1.060 75 E HN 0.434 nan 8.360 nan 0.000 0.402 76 E N 1.745 122.134 120.200 0.316 0.000 2.199 76 E HA 0.417 4.768 4.350 0.002 0.000 0.269 76 E C -0.607 176.220 176.600 0.378 0.000 0.899 76 E CA -0.583 56.018 56.400 0.335 0.000 0.772 76 E CB 1.859 31.813 29.700 0.424 0.000 1.155 76 E HN 0.235 nan 8.360 nan 0.000 0.408 77 R N 1.725 122.402 120.500 0.295 0.000 2.888 77 R HA 0.719 5.061 4.340 0.002 0.000 0.266 77 R C -0.862 175.611 176.300 0.288 0.000 1.020 77 R CA -0.888 55.380 56.100 0.281 0.000 0.963 77 R CB 2.049 32.445 30.300 0.161 0.000 1.197 77 R HN 0.476 nan 8.270 nan 0.000 0.481 78 I N 1.119 121.858 120.570 0.281 0.000 2.787 78 I HA 0.319 4.490 4.170 0.002 0.000 0.294 78 I C -2.735 173.490 176.117 0.180 0.000 1.365 78 I CA -2.434 59.013 61.300 0.244 0.000 1.029 78 I CB 2.968 41.173 38.000 0.343 0.000 1.313 78 I HN 0.361 nan 8.210 nan 0.000 0.431 79 P HA 0.004 nan 4.420 nan 0.000 0.267 79 P C -0.606 176.758 177.300 0.107 0.000 1.200 79 P CA 0.350 63.515 63.100 0.108 0.000 0.772 79 P CB 0.354 32.097 31.700 0.072 0.000 0.855 80 Y N 4.251 124.549 120.300 -0.004 0.000 2.269 80 Y HA 0.194 4.746 4.550 0.002 0.000 0.294 80 Y C 1.009 176.905 175.900 -0.005 0.000 1.120 80 Y CA 0.725 58.816 58.100 -0.014 0.000 1.159 80 Y CB -0.638 37.839 38.460 0.028 0.000 1.024 80 Y HN 0.376 nan 8.280 nan 0.000 0.532 81 A N 1.572 124.338 122.820 -0.090 0.000 2.565 81 A HA 0.044 4.365 4.320 0.002 0.000 0.237 81 A C 0.485 177.934 177.584 -0.226 0.000 1.053 81 A CA 0.590 52.517 52.037 -0.183 0.000 0.755 81 A CB -0.634 18.351 19.000 -0.026 0.000 0.980 81 A HN 0.640 nan 8.150 nan 0.000 0.506 82 E N 0.648 120.689 120.200 -0.265 0.000 2.320 82 E HA -0.196 4.155 4.350 0.002 0.000 0.234 82 E C 0.160 176.638 176.600 -0.203 0.000 1.183 82 E CA 0.815 57.048 56.400 -0.278 0.000 0.713 82 E CB -0.892 28.657 29.700 -0.251 0.000 1.226 82 E HN 0.663 nan 8.360 nan 0.000 0.382 83 K N -0.821 119.411 120.400 -0.280 0.000 2.462 83 K HA 0.222 4.543 4.320 0.002 0.000 0.201 83 K C 0.304 176.621 176.600 -0.472 0.000 1.268 83 K CA 0.654 56.700 56.287 -0.402 0.000 0.933 83 K CB 0.615 32.606 32.500 -0.849 0.000 1.162 83 K HN 0.046 nan 8.250 nan 0.000 0.527 84 F N 1.341 121.250 119.950 -0.068 0.000 2.480 84 F HA 0.436 4.964 4.527 0.002 0.000 0.329 84 F C 0.570 176.315 175.800 -0.091 0.000 1.091 84 F CA -1.037 56.911 58.000 -0.086 0.000 0.972 84 F CB 1.611 40.534 39.000 -0.128 0.000 1.150 84 F HN -0.315 nan 8.300 nan 0.000 0.467 85 R N 5.209 125.759 120.500 0.084 0.000 2.239 85 R HA 0.398 4.739 4.340 0.002 0.000 0.332 85 R C -2.868 173.407 176.300 -0.043 0.000 0.988 85 R CA -1.846 54.289 56.100 0.058 0.000 0.859 85 R CB 0.935 31.180 30.300 -0.091 0.000 1.148 85 R HN 0.291 nan 8.270 nan 0.000 0.482 86 P HA 0.136 nan 4.420 nan 0.000 0.274 86 P C -2.207 175.130 177.300 0.063 0.000 1.237 86 P CA -1.056 62.049 63.100 0.008 0.000 0.793 86 P CB 0.941 32.688 31.700 0.079 0.000 0.977 87 P HA 0.124 nan 4.420 nan 0.000 0.261 87 P C -0.274 177.106 177.300 0.133 0.000 1.268 87 P CA 0.395 63.584 63.100 0.149 0.000 0.833 87 P CB 0.176 31.947 31.700 0.118 0.000 1.231 88 N N 2.027 120.771 118.700 0.073 0.000 2.886 88 N HA 0.214 4.955 4.740 0.002 0.000 0.285 88 N C -2.582 172.927 175.510 -0.003 0.000 1.706 88 N CA -1.508 51.562 53.050 0.034 0.000 0.904 88 N CB 1.002 39.494 38.487 0.008 0.000 1.224 88 N HN 0.218 nan 8.380 nan 0.000 0.488 89 P HA 0.049 nan 4.420 nan 0.000 0.272 89 P C -0.429 176.783 177.300 -0.146 0.000 1.223 89 P CA 0.093 63.192 63.100 -0.001 0.000 0.784 89 P CB 1.339 33.097 31.700 0.098 0.000 0.923 90 S N 1.083 116.776 115.700 -0.012 0.000 2.618 90 S HA 0.788 5.259 4.470 0.002 0.000 0.277 90 S C -0.846 173.808 174.600 0.090 0.000 1.138 90 S CA -0.842 57.312 58.200 -0.076 0.000 0.844 90 S CB 1.237 64.392 63.200 -0.074 0.000 1.127 90 S HN 0.333 nan 8.310 nan 0.000 0.474 91 I N 1.082 121.635 120.570 -0.028 0.000 2.571 91 I HA 0.421 4.593 4.170 0.002 0.000 0.289 91 I C -1.041 175.011 176.117 -0.109 0.000 1.115 91 I CA -0.457 60.851 61.300 0.012 0.000 1.045 91 I CB 2.677 40.691 38.000 0.023 0.000 1.238 91 I HN 0.670 nan 8.210 nan 0.000 0.424 92 T N 5.255 119.722 114.554 -0.146 0.000 2.809 92 T HA 0.524 4.875 4.350 0.002 0.000 0.284 92 T C -0.452 174.182 174.700 -0.109 0.000 0.992 92 T CA -0.475 61.564 62.100 -0.101 0.000 0.957 92 T CB 1.879 70.691 68.868 -0.093 0.000 0.942 92 T HN 0.171 nan 8.240 nan 0.000 0.439 93 V N 5.190 125.092 119.914 -0.021 0.000 2.495 93 V HA 0.588 4.709 4.120 0.002 0.000 0.298 93 V C -0.327 175.861 176.094 0.156 0.000 1.031 93 V CA -0.794 61.497 62.300 -0.016 0.000 0.871 93 V CB 1.530 33.236 31.823 -0.195 0.000 0.988 93 V HN 0.799 nan 8.190 nan 0.000 0.432 94 I N 3.219 123.844 120.570 0.093 0.000 2.498 94 I HA 0.391 4.562 4.170 0.002 0.000 0.290 94 I C -0.822 175.243 176.117 -0.085 0.000 1.032 94 I CA -0.521 60.759 61.300 -0.033 0.000 1.073 94 I CB 2.236 40.121 38.000 -0.191 0.000 1.251 94 I HN 0.522 nan 8.210 nan 0.000 0.426 95 D N 5.386 125.649 120.400 -0.228 0.000 2.316 95 D HA 0.147 4.788 4.640 0.002 0.000 0.245 95 D C 0.167 176.214 176.300 -0.422 0.000 1.171 95 D CA 0.092 53.926 54.000 -0.278 0.000 0.856 95 D CB 0.684 41.268 40.800 -0.360 0.000 1.090 95 D HN 0.466 nan 8.370 nan 0.000 0.476 96 H N 2.939 121.917 119.070 -0.153 0.000 2.488 96 H HA 0.229 4.787 4.556 0.002 0.000 0.294 96 H C 1.508 176.753 175.328 -0.138 0.000 1.088 96 H CA 0.422 56.405 56.048 -0.108 0.000 1.086 96 H CB 0.807 30.547 29.762 -0.037 0.000 1.569 96 H HN 0.752 nan 8.280 nan 0.000 0.548 97 G N 2.265 110.991 108.800 -0.124 0.000 5.155 97 G HA2 -0.398 3.563 3.960 0.002 0.000 0.239 97 G HA3 -0.398 3.563 3.960 0.002 0.000 0.239 97 G C 1.167 175.985 174.900 -0.137 0.000 1.409 97 G CA 0.596 45.626 45.100 -0.117 0.000 0.927 97 G HN 0.516 nan 8.290 nan 0.000 0.710 98 D N 1.740 122.082 120.400 -0.097 0.000 2.350 98 D HA 0.182 4.824 4.640 0.002 0.000 0.213 98 D C 1.153 177.384 176.300 -0.115 0.000 1.031 98 D CA 1.166 55.109 54.000 -0.096 0.000 0.861 98 D CB 0.054 40.814 40.800 -0.066 0.000 0.926 98 D HN 1.054 nan 8.370 nan 0.000 0.520 99 R N -1.893 118.528 120.500 -0.133 0.000 2.741 99 R HA 0.520 4.861 4.340 0.002 0.000 0.274 99 R C -1.678 174.552 176.300 -0.117 0.000 1.029 99 R CA -0.917 55.129 56.100 -0.090 0.000 0.880 99 R CB 0.219 30.549 30.300 0.052 0.000 1.264 99 R HN -0.146 nan 8.270 nan 0.000 0.465 100 F N 0.557 120.619 119.950 0.187 0.000 2.450 100 F HA 0.385 4.913 4.527 0.002 0.000 0.332 100 F C 0.208 176.068 175.800 0.099 0.000 1.093 100 F CA -0.651 57.426 58.000 0.129 0.000 1.003 100 F CB 2.311 41.356 39.000 0.076 0.000 1.151 100 F HN 0.441 nan 8.300 nan 0.000 0.474 101 Q N 3.707 123.664 119.800 0.262 0.000 2.333 101 Q HA 0.604 4.945 4.340 0.002 0.000 0.265 101 Q C -1.724 174.174 176.000 -0.171 0.000 0.989 101 Q CA -0.714 55.047 55.803 -0.070 0.000 0.842 101 Q CB 1.243 30.059 28.738 0.130 0.000 1.262 101 Q HN 0.651 nan 8.270 nan 0.000 0.451 102 I N 3.725 124.077 120.570 -0.363 0.000 2.410 102 I HA 0.452 4.623 4.170 0.002 0.000 0.286 102 I C -0.407 175.354 176.117 -0.593 0.000 1.009 102 I CA -0.278 60.779 61.300 -0.406 0.000 1.111 102 I CB 1.776 39.575 38.000 -0.335 0.000 1.262 102 I HN 0.508 nan 8.210 nan 0.000 0.443 103 R N 5.128 125.295 120.500 -0.555 0.000 2.562 103 R HA 0.685 5.027 4.340 0.002 0.000 0.298 103 R C -0.826 175.115 176.300 -0.598 0.000 0.961 103 R CA -0.530 55.263 56.100 -0.511 0.000 0.881 103 R CB 1.773 31.915 30.300 -0.264 0.000 1.159 103 R HN 0.390 nan 8.270 nan 0.000 0.450 104 F N 0.032 119.907 119.950 -0.125 0.000 2.616 104 F HA 0.224 4.753 4.527 0.002 0.000 0.278 104 F C 1.591 177.266 175.800 -0.208 0.000 1.125 104 F CA -0.584 57.300 58.000 -0.192 0.000 1.056 104 F CB 0.488 39.217 39.000 -0.453 0.000 1.992 104 F HN 0.426 nan 8.300 nan 0.000 0.571 105 D N -1.595 118.770 120.400 -0.058 0.000 2.277 105 D HA 0.038 4.679 4.640 0.002 0.000 0.209 105 D C -0.401 175.622 176.300 -0.463 0.000 0.970 105 D CA 1.255 55.078 54.000 -0.296 0.000 0.874 105 D CB 0.277 40.836 40.800 -0.402 0.000 0.982 105 D HN 0.192 nan 8.370 nan 0.000 0.504 106 Y N -0.291 119.968 120.300 -0.068 0.000 2.662 106 Y HA 0.474 5.025 4.550 0.002 0.000 0.335 106 Y C 1.126 177.002 175.900 -0.041 0.000 1.066 106 Y CA -0.684 57.378 58.100 -0.062 0.000 1.116 106 Y CB 1.556 39.963 38.460 -0.088 0.000 1.308 106 Y HN 0.031 nan 8.280 nan 0.000 0.502 107 G N 0.445 109.342 108.800 0.161 0.000 2.860 107 G HA2 -0.090 3.871 3.960 0.002 0.000 0.553 107 G HA3 -0.090 3.871 3.960 0.002 0.000 0.553 107 G C -0.288 174.645 174.900 0.055 0.000 1.439 107 G CA -0.527 44.625 45.100 0.087 0.000 0.879 107 G HN 1.009 nan 8.290 nan 0.000 0.545 108 T N -1.309 113.273 114.554 0.046 0.000 2.828 108 T HA 0.643 4.995 4.350 0.002 0.000 0.290 108 T C 1.009 175.700 174.700 -0.016 0.000 1.019 108 T CA 0.398 62.515 62.100 0.027 0.000 1.031 108 T CB 1.228 70.127 68.868 0.052 0.000 1.001 108 T HN 1.378 nan 8.240 nan 0.000 0.531 109 S N 0.592 116.246 115.700 -0.075 0.000 2.576 109 S HA 0.334 4.805 4.470 0.002 0.000 0.272 109 S C 0.031 174.430 174.600 -0.333 0.000 1.352 109 S CA -0.495 57.543 58.200 -0.271 0.000 1.021 109 S CB -0.194 62.757 63.200 -0.416 0.000 0.887 109 S HN 0.554 nan 8.310 nan 0.000 0.542 110 I N 1.699 121.982 120.570 -0.478 0.000 2.412 110 I HA 0.364 4.535 4.170 0.002 0.000 0.296 110 I C -0.921 174.825 176.117 -0.618 0.000 0.987 110 I CA -0.272 60.786 61.300 -0.402 0.000 1.180 110 I CB 0.856 38.613 38.000 -0.404 0.000 1.340 110 I HN 0.481 nan 8.210 nan 0.000 0.455 111 Y N 5.444 125.682 120.300 -0.103 0.000 2.335 111 Y HA 0.482 5.033 4.550 0.002 0.000 0.338 111 Y C -0.884 175.026 175.900 0.017 0.000 0.977 111 Y CA -0.633 57.447 58.100 -0.032 0.000 1.114 111 Y CB 1.473 39.913 38.460 -0.033 0.000 1.182 111 Y HN 0.440 nan 8.280 nan 0.000 0.463 112 Y N 3.699 124.031 120.300 0.053 0.000 2.338 112 Y HA 0.401 4.952 4.550 0.002 0.000 0.328 112 Y C -0.530 175.468 175.900 0.164 0.000 0.965 112 Y CA -1.209 56.936 58.100 0.075 0.000 1.208 112 Y CB 0.737 39.225 38.460 0.047 0.000 1.132 112 Y HN 0.654 nan 8.280 nan 0.000 0.469 113 N N 5.906 124.474 118.700 -0.221 0.000 2.483 113 N HA 0.061 4.803 4.740 0.002 0.000 0.264 113 N C -0.795 174.572 175.510 -0.238 0.000 1.197 113 N CA -0.131 52.810 53.050 -0.182 0.000 0.927 113 N CB 0.686 39.071 38.487 -0.170 0.000 1.065 113 N HN 0.504 nan 8.380 nan 0.000 0.461 114 K N 2.200 122.562 120.400 -0.063 0.000 2.448 114 K HA 0.004 4.325 4.320 0.002 0.000 0.278 114 K C 0.733 177.350 176.600 0.029 0.000 1.009 114 K CA 0.474 56.792 56.287 0.052 0.000 0.995 114 K CB 0.951 33.423 32.500 -0.046 0.000 0.917 114 K HN 0.543 nan 8.250 nan 0.000 0.481 115 R N 1.640 122.219 120.500 0.133 0.000 2.287 115 R HA 0.235 4.577 4.340 0.002 0.000 0.197 115 R C 0.321 176.693 176.300 0.119 0.000 0.900 115 R CA 0.219 56.380 56.100 0.102 0.000 1.052 115 R CB 0.488 30.875 30.300 0.144 0.000 1.117 115 R HN 0.463 nan 8.270 nan 0.000 0.568 116 I N 3.412 124.082 120.570 0.167 0.000 2.428 116 I HA 0.125 4.296 4.170 0.002 0.000 0.279 116 I C -0.399 175.794 176.117 0.128 0.000 1.040 116 I CA -0.764 60.619 61.300 0.138 0.000 1.171 116 I CB 1.474 39.570 38.000 0.160 0.000 1.312 116 I HN -0.014 nan 8.210 nan 0.000 0.470 117 K N 5.898 126.346 120.400 0.081 0.000 2.095 117 K HA 0.329 4.651 4.320 0.002 0.000 0.258 117 K C -0.382 176.259 176.600 0.068 0.000 1.120 117 K CA 0.035 56.357 56.287 0.059 0.000 1.026 117 K CB 0.636 33.154 32.500 0.030 0.000 1.256 117 K HN 0.596 nan 8.250 nan 0.000 0.360 118 E N 2.332 122.590 120.200 0.097 0.000 2.388 118 E HA 0.193 4.544 4.350 0.002 0.000 0.280 118 E C -1.213 175.473 176.600 0.144 0.000 1.019 118 E CA -0.915 55.547 56.400 0.103 0.000 0.806 118 E CB 1.325 31.090 29.700 0.107 0.000 1.246 118 E HN 0.548 nan 8.360 nan 0.000 0.443 119 N N 0.481 119.262 118.700 0.135 0.000 2.493 119 N HA 0.454 5.195 4.740 0.002 0.000 0.275 119 N C -0.747 174.899 175.510 0.227 0.000 1.186 119 N CA -0.116 53.041 53.050 0.180 0.000 0.978 119 N CB 1.493 40.059 38.487 0.131 0.000 1.184 119 N HN 0.486 nan 8.380 nan 0.000 0.487 120 A N -0.097 122.918 122.820 0.324 0.000 2.316 120 A HA 0.626 4.947 4.320 0.002 0.000 0.284 120 A C 0.539 178.261 177.584 0.230 0.000 1.115 120 A CA -0.216 52.006 52.037 0.309 0.000 0.812 120 A CB 0.528 19.793 19.000 0.440 0.000 1.064 120 A HN 0.723 nan 8.150 nan 0.000 0.489 121 A N 0.783 123.690 122.820 0.145 0.000 2.358 121 A HA 0.679 5.001 4.320 0.002 0.000 0.223 121 A C 0.761 178.366 177.584 0.034 0.000 1.218 121 A CA 1.023 53.117 52.037 0.095 0.000 0.942 121 A CB -0.037 19.009 19.000 0.078 0.000 1.005 121 A HN 2.172 nan 8.150 nan 0.000 0.514 122 A N -0.582 122.238 122.820 -0.000 0.000 2.609 122 A HA 0.728 5.049 4.320 0.002 0.000 0.291 122 A C -1.496 175.974 177.584 -0.191 0.000 1.096 122 A CA -0.402 51.580 52.037 -0.091 0.000 0.684 122 A CB 0.721 19.694 19.000 -0.044 0.000 1.282 122 A HN 0.242 nan 8.150 nan 0.000 0.412 123 I N 0.844 121.239 120.570 -0.292 0.000 2.436 123 I HA 0.619 4.790 4.170 0.002 0.000 0.289 123 I C 0.345 176.347 176.117 -0.191 0.000 1.010 123 I CA -0.549 60.488 61.300 -0.439 0.000 1.098 123 I CB 1.960 39.538 38.000 -0.703 0.000 1.266 123 I HN 0.819 nan 8.210 nan 0.000 0.434 124 A N 5.554 128.315 122.820 -0.098 0.000 2.330 124 A HA 0.778 5.099 4.320 0.002 0.000 0.329 124 A C -1.717 175.947 177.584 0.134 0.000 1.135 124 A CA -0.396 51.662 52.037 0.034 0.000 0.817 124 A CB 1.474 20.496 19.000 0.037 0.000 1.269 124 A HN 0.617 nan 8.150 nan 0.000 0.469 125 Y N 2.277 122.538 120.300 -0.065 0.000 2.331 125 Y HA 0.508 5.059 4.550 0.002 0.000 0.326 125 Y C -1.413 174.361 175.900 -0.211 0.000 1.020 125 Y CA -1.936 56.014 58.100 -0.249 0.000 1.136 125 Y CB 1.356 39.745 38.460 -0.119 0.000 1.157 125 Y HN 0.671 nan 8.280 nan 0.000 0.444 126 N N 4.118 122.673 118.700 -0.242 0.000 2.238 126 N HA 0.885 5.626 4.740 0.002 0.000 0.302 126 N C -1.622 173.681 175.510 -0.345 0.000 1.072 126 N CA -0.428 52.449 53.050 -0.287 0.000 0.792 126 N CB 2.199 40.614 38.487 -0.119 0.000 1.425 126 N HN 0.791 nan 8.380 nan 0.000 0.478 127 A N 0.581 123.197 122.820 -0.340 0.000 2.585 127 A HA 0.292 4.614 4.320 0.002 0.000 0.299 127 A C -0.127 177.317 177.584 -0.233 0.000 1.047 127 A CA -0.495 51.371 52.037 -0.285 0.000 0.723 127 A CB 0.678 19.475 19.000 -0.338 0.000 1.275 127 A HN 0.621 nan 8.150 nan 0.000 0.408 128 E N 0.140 120.233 120.200 -0.179 0.000 2.276 128 E HA 0.009 4.360 4.350 0.002 0.000 0.193 128 E C 0.080 176.594 176.600 -0.143 0.000 0.983 128 E CA 0.795 57.109 56.400 -0.143 0.000 0.861 128 E CB 0.248 29.879 29.700 -0.115 0.000 0.817 128 E HN 0.517 nan 8.360 nan 0.000 0.485 129 N N 0.460 119.062 118.700 -0.163 0.000 2.716 129 N HA 0.020 4.761 4.740 0.002 0.000 0.245 129 N C -1.439 173.953 175.510 -0.197 0.000 1.495 129 N CA -0.039 52.916 53.050 -0.158 0.000 0.759 129 N CB 1.073 39.475 38.487 -0.142 0.000 1.261 129 N HN -0.144 nan 8.380 nan 0.000 0.515 130 S N 1.214 116.793 115.700 -0.202 0.000 2.558 130 S HA 0.005 4.477 4.470 0.002 0.000 0.291 130 S C 1.393 175.823 174.600 -0.283 0.000 1.306 130 S CA -0.257 57.811 58.200 -0.221 0.000 1.056 130 S CB 0.251 63.384 63.200 -0.112 0.000 0.836 130 S HN 0.420 nan 8.310 nan 0.000 0.504 131 L N 4.539 125.456 121.223 -0.511 0.000 2.376 131 L HA 0.243 4.584 4.340 0.002 0.000 0.219 131 L C 0.393 176.961 176.870 -0.503 0.000 1.133 131 L CA 1.143 55.565 54.840 -0.697 0.000 0.816 131 L CB -1.477 39.979 42.059 -1.005 0.000 0.933 131 L HN 0.606 nan 8.230 nan 0.000 0.449 132 F N -1.251 118.715 119.950 0.026 0.000 2.613 132 F HA 0.380 4.908 4.527 0.002 0.000 0.342 132 F C 1.174 177.048 175.800 0.122 0.000 1.066 132 F CA -1.258 56.800 58.000 0.097 0.000 1.002 132 F CB 1.011 40.095 39.000 0.140 0.000 1.319 132 F HN -0.257 nan 8.300 nan 0.000 0.495 133 S N -0.161 115.742 115.700 0.339 0.000 2.600 133 S HA 0.351 4.822 4.470 0.002 0.000 0.265 133 S C -0.368 174.384 174.600 0.252 0.000 1.325 133 S CA -0.620 57.702 58.200 0.203 0.000 1.002 133 S CB 1.435 64.706 63.200 0.118 0.000 0.921 133 S HN 0.572 nan 8.310 nan 0.000 0.554 134 S N 2.184 117.982 115.700 0.163 0.000 2.707 134 S HA 0.594 5.065 4.470 0.002 0.000 0.303 134 S C -2.433 172.164 174.600 -0.005 0.000 1.132 134 S CA -1.273 57.027 58.200 0.167 0.000 1.046 134 S CB 0.666 63.972 63.200 0.177 0.000 1.004 134 S HN 0.785 nan 8.310 nan 0.000 0.483 135 P HA 0.518 nan 4.420 nan 0.000 0.297 135 P C -0.698 176.536 177.300 -0.110 0.000 1.307 135 P CA -0.594 62.293 63.100 -0.355 0.000 0.773 135 P CB 0.626 31.665 31.700 -1.101 0.000 1.265 136 V N -4.013 115.858 119.914 -0.072 0.000 2.630 136 V HA 0.515 4.636 4.120 0.002 0.000 0.305 136 V C 0.140 176.209 176.094 -0.043 0.000 1.046 136 V CA -0.576 61.676 62.300 -0.080 0.000 0.934 136 V CB 0.934 32.650 31.823 -0.179 0.000 1.003 136 V HN 0.481 nan 8.190 nan 0.000 0.451 137 T N 3.280 117.821 114.554 -0.022 0.000 2.869 137 T HA 0.568 4.919 4.350 0.002 0.000 0.295 137 T C -0.275 174.402 174.700 -0.038 0.000 0.987 137 T CA -0.061 62.057 62.100 0.030 0.000 1.109 137 T CB 1.068 69.955 68.868 0.032 0.000 0.932 137 T HN 0.748 nan 8.240 nan 0.000 0.518 138 V N 4.355 124.259 119.914 -0.017 0.000 2.488 138 V HA 0.331 4.453 4.120 0.002 0.000 0.293 138 V C -0.609 175.519 176.094 0.057 0.000 1.027 138 V CA -0.990 61.304 62.300 -0.009 0.000 0.862 138 V CB 1.911 33.714 31.823 -0.034 0.000 1.008 138 V HN 0.853 nan 8.190 nan 0.000 0.428 139 D N 3.544 123.968 120.400 0.040 0.000 2.303 139 D HA 0.511 5.152 4.640 0.002 0.000 0.236 139 D C -0.770 175.561 176.300 0.052 0.000 1.068 139 D CA -0.132 53.867 54.000 -0.001 0.000 0.830 139 D CB 2.874 43.656 40.800 -0.031 0.000 1.109 139 D HN 0.284 nan 8.370 nan 0.000 0.496 140 V N 4.005 123.951 119.914 0.053 0.000 2.417 140 V HA 0.254 4.375 4.120 0.002 0.000 0.291 140 V C 0.026 176.123 176.094 0.004 0.000 1.024 140 V CA -0.706 61.706 62.300 0.187 0.000 0.861 140 V CB 1.740 33.757 31.823 0.323 0.000 0.985 140 V HN 0.499 nan 8.190 nan 0.000 0.436 141 H N 2.920 122.081 119.070 0.151 0.000 2.529 141 H HA 0.353 4.910 4.556 0.002 0.000 0.348 141 H C 0.930 176.287 175.328 0.047 0.000 1.152 141 H CA -0.256 55.839 56.048 0.078 0.000 1.202 141 H CB 2.408 32.195 29.762 0.043 0.000 1.562 141 H HN 0.742 nan 8.280 nan 0.000 0.515 142 G N 1.676 110.557 108.800 0.135 0.000 2.712 142 G HA2 0.163 4.124 3.960 0.002 0.000 0.212 142 G HA3 0.163 4.124 3.960 0.002 0.000 0.212 142 G C 0.408 175.316 174.900 0.013 0.000 1.142 142 G CA 0.313 45.444 45.100 0.051 0.000 0.789 142 G HN 0.539 nan 8.290 nan 0.000 0.535 143 L N -3.879 117.373 121.223 0.048 0.000 2.794 143 L HA 0.485 4.826 4.340 0.002 0.000 0.261 143 L C -0.961 175.900 176.870 -0.016 0.000 0.989 143 L CA -1.280 53.556 54.840 -0.006 0.000 0.900 143 L CB 1.150 43.203 42.059 -0.010 0.000 1.473 143 L HN -0.231 nan 8.230 nan 0.000 0.414 144 L N 3.552 124.737 121.223 -0.063 0.000 2.628 144 L HA 0.178 4.520 4.340 0.002 0.000 0.274 144 L C -1.685 175.136 176.870 -0.081 0.000 1.209 144 L CA -0.760 54.017 54.840 -0.105 0.000 0.930 144 L CB 0.508 42.524 42.059 -0.072 0.000 1.183 144 L HN 0.580 nan 8.230 nan 0.000 0.492 145 P HA 0.355 nan 4.420 nan 0.000 0.278 145 P C -2.592 174.683 177.300 -0.042 0.000 1.266 145 P CA -1.601 61.473 63.100 -0.042 0.000 0.807 145 P CB -0.098 31.592 31.700 -0.016 0.000 1.094 146 P HA 0.127 nan 4.420 nan 0.000 0.267 146 P C -0.592 176.695 177.300 -0.021 0.000 1.201 146 P CA 0.476 63.568 63.100 -0.014 0.000 0.775 146 P CB 0.233 31.931 31.700 -0.003 0.000 0.854 147 L N 3.969 125.179 121.223 -0.021 0.000 2.317 147 L HA 0.492 4.833 4.340 0.002 0.000 0.281 147 L C -1.580 175.281 176.870 -0.016 0.000 1.024 147 L CA -2.014 52.812 54.840 -0.023 0.000 0.810 147 L CB 1.036 43.079 42.059 -0.027 0.000 1.240 147 L HN 0.344 nan 8.230 nan 0.000 0.427 148 P HA 0.274 nan 4.420 nan 0.000 0.274 148 P C -2.237 175.056 177.300 -0.011 0.000 1.246 148 P CA -1.217 61.877 63.100 -0.010 0.000 0.795 148 P CB 0.300 31.994 31.700 -0.010 0.000 1.006 149 P HA -0.075 nan 4.420 nan 0.000 0.218 149 P C -0.562 176.732 177.300 -0.010 0.000 1.146 149 P CA 1.737 64.832 63.100 -0.009 0.000 0.813 149 P CB -0.046 31.651 31.700 -0.006 0.000 0.778 150 A N 0.000 122.813 122.820 -0.011 0.000 2.254 150 A HA 0.000 4.321 4.320 0.002 0.000 0.244 150 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 150 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486