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 1l91_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAFI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.772 176.300 -0.880 0.000 1.140 1 M CA 0.000 54.776 55.300 -0.873 0.000 0.988 1 M CB 0.000 31.702 32.600 -1.496 0.000 1.302 2 N N 2.410 120.706 118.700 -0.673 0.000 2.774 2 N HA 0.522 5.261 4.740 -0.001 0.000 0.264 2 N C -0.028 175.339 175.510 -0.237 0.000 1.415 2 N CA -0.810 52.059 53.050 -0.302 0.000 0.815 2 N CB 0.432 38.888 38.487 -0.052 0.000 1.514 2 N HN 0.609 nan 8.380 nan 0.000 0.523 3 I N -0.256 120.284 120.570 -0.050 0.000 2.194 3 I HA -0.080 4.089 4.170 -0.001 0.000 0.246 3 I C 1.203 177.189 176.117 -0.219 0.000 1.093 3 I CA 1.476 62.696 61.300 -0.134 0.000 1.355 3 I CB -0.529 37.360 38.000 -0.186 0.000 1.046 3 I HN 0.613 nan 8.210 nan 0.000 0.413 4 F N 0.979 120.848 119.950 -0.135 0.000 2.102 4 F HA -0.199 4.328 4.527 -0.001 0.000 0.298 4 F C 2.523 178.356 175.800 0.054 0.000 1.105 4 F CA 1.997 59.952 58.000 -0.075 0.000 1.239 4 F CB -0.771 38.159 39.000 -0.116 0.000 0.991 4 F HN 0.127 nan 8.300 nan 0.000 0.474 5 E N -0.244 120.021 120.200 0.108 0.000 2.106 5 E HA -0.237 4.112 4.350 -0.001 0.000 0.192 5 E C 2.197 178.749 176.600 -0.080 0.000 0.984 5 E CA 1.168 57.567 56.400 -0.003 0.000 0.806 5 E CB -0.278 29.347 29.700 -0.124 0.000 0.750 5 E HN 0.436 nan 8.360 nan 0.000 0.458 6 M N 0.743 120.217 119.600 -0.210 0.000 2.067 6 M HA -0.176 4.304 4.480 -0.001 0.000 0.260 6 M C 2.138 178.369 176.300 -0.115 0.000 1.069 6 M CA 1.521 56.619 55.300 -0.337 0.000 1.117 6 M CB -0.002 32.352 32.600 -0.410 0.000 1.334 6 M HN 0.124 nan 8.290 nan 0.000 0.407 7 L N -0.241 120.942 121.223 -0.067 0.000 2.131 7 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 7 L C 2.598 179.446 176.870 -0.036 0.000 1.092 7 L CA 1.157 55.964 54.840 -0.055 0.000 0.759 7 L CB -0.577 41.382 42.059 -0.167 0.000 0.903 7 L HN 0.359 nan 8.230 nan 0.000 0.435 8 R N 0.697 121.209 120.500 0.021 0.000 2.115 8 R HA -0.130 4.209 4.340 -0.001 0.000 0.230 8 R C 2.012 178.298 176.300 -0.022 0.000 1.111 8 R CA 1.471 57.527 56.100 -0.073 0.000 0.976 8 R CB -0.338 29.960 30.300 -0.002 0.000 0.870 8 R HN 0.278 nan 8.270 nan 0.000 0.445 9 I N 0.361 120.956 120.570 0.041 0.000 2.286 9 I HA -0.184 3.986 4.170 -0.001 0.000 0.245 9 I C 1.336 177.515 176.117 0.102 0.000 1.104 9 I CA 1.251 62.605 61.300 0.089 0.000 1.397 9 I CB -0.170 37.946 38.000 0.193 0.000 1.072 9 I HN 0.184 nan 8.210 nan 0.000 0.417 10 D N 0.379 120.860 120.400 0.137 0.000 2.183 10 D HA -0.117 4.523 4.640 -0.001 0.000 0.203 10 D C 2.047 178.402 176.300 0.091 0.000 0.969 10 D CA 1.034 55.116 54.000 0.136 0.000 0.842 10 D CB 0.016 40.933 40.800 0.196 0.000 0.957 10 D HN 0.312 nan 8.370 nan 0.000 0.484 11 E N 0.009 120.241 120.200 0.055 0.000 2.307 11 E HA 0.216 4.565 4.350 -0.001 0.000 0.195 11 E C 1.370 177.982 176.600 0.021 0.000 0.975 11 E CA 0.499 56.943 56.400 0.073 0.000 0.878 11 E CB 0.690 30.437 29.700 0.077 0.000 0.845 11 E HN 0.185 nan 8.360 nan 0.000 0.488 12 G N 1.529 110.309 108.800 -0.034 0.000 2.741 12 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.222 12 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.222 12 G C -0.956 173.891 174.900 -0.088 0.000 1.364 12 G CA -0.116 44.945 45.100 -0.066 0.000 0.866 12 G HN 0.182 nan 8.290 nan 0.000 0.555 13 L N -0.097 121.071 121.223 -0.091 0.000 2.409 13 L HA 0.897 5.236 4.340 -0.001 0.000 0.272 13 L C -0.090 176.736 176.870 -0.073 0.000 0.980 13 L CA -0.696 54.102 54.840 -0.070 0.000 0.826 13 L CB 1.777 43.800 42.059 -0.061 0.000 1.268 13 L HN 0.804 nan 8.230 nan 0.000 0.407 14 R N 5.604 126.090 120.500 -0.025 0.000 2.538 14 R HA 0.463 4.803 4.340 -0.001 0.000 0.292 14 R C -0.203 176.147 176.300 0.083 0.000 1.008 14 R CA -0.665 55.421 56.100 -0.024 0.000 0.896 14 R CB 1.794 31.967 30.300 -0.212 0.000 1.187 14 R HN 0.720 nan 8.270 nan 0.000 0.440 15 L N 1.326 122.583 121.223 0.056 0.000 2.592 15 L HA 0.212 4.552 4.340 -0.001 0.000 0.227 15 L C 0.399 177.320 176.870 0.084 0.000 1.127 15 L CA 0.303 55.183 54.840 0.066 0.000 0.884 15 L CB -0.162 41.919 42.059 0.037 0.000 1.065 15 L HN 0.319 nan 8.230 nan 0.000 0.457 16 K N 0.780 121.250 120.400 0.117 0.000 2.375 16 K HA 0.465 4.784 4.320 -0.001 0.000 0.249 16 K C -0.342 176.380 176.600 0.204 0.000 0.942 16 K CA -0.574 55.785 56.287 0.121 0.000 0.806 16 K CB 1.531 34.084 32.500 0.087 0.000 1.227 16 K HN -0.113 nan 8.250 nan 0.000 0.430 17 I N 5.080 125.738 120.570 0.147 0.000 2.845 17 I HA -0.020 4.149 4.170 -0.001 0.000 0.296 17 I C -0.120 176.156 176.117 0.265 0.000 1.216 17 I CA 0.549 61.941 61.300 0.152 0.000 1.438 17 I CB -0.172 37.854 38.000 0.043 0.000 1.342 17 I HN 0.672 nan 8.210 nan 0.000 0.577 18 Y N 4.150 124.551 120.300 0.168 0.000 2.677 18 Y HA 0.639 5.188 4.550 -0.001 0.000 0.334 18 Y C -1.255 174.744 175.900 0.165 0.000 1.154 18 Y CA -1.605 56.585 58.100 0.149 0.000 1.070 18 Y CB 0.948 39.459 38.460 0.085 0.000 1.294 18 Y HN 0.260 nan 8.280 nan 0.000 0.475 19 K N 2.043 122.551 120.400 0.181 0.000 2.159 19 K HA 0.236 4.555 4.320 -0.001 0.000 0.266 19 K C -0.954 175.697 176.600 0.085 0.000 0.975 19 K CA -0.832 55.439 56.287 -0.028 0.000 0.865 19 K CB 1.355 33.796 32.500 -0.099 0.000 1.087 19 K HN 0.850 nan 8.250 nan 0.000 0.446 20 D N 0.471 120.839 120.400 -0.052 0.000 2.398 20 D HA -0.076 4.564 4.640 -0.001 0.000 0.264 20 D C 1.178 177.489 176.300 0.018 0.000 1.263 20 D CA -0.162 53.880 54.000 0.070 0.000 1.037 20 D CB 0.085 40.911 40.800 0.044 0.000 1.101 20 D HN 0.556 nan 8.370 nan 0.000 0.551 21 T N -3.026 111.548 114.554 0.033 0.000 2.962 21 T HA -0.117 4.232 4.350 -0.001 0.000 0.270 21 T C 1.090 175.734 174.700 -0.094 0.000 1.088 21 T CA 0.877 62.971 62.100 -0.010 0.000 1.127 21 T CB -0.242 68.637 68.868 0.020 0.000 0.883 21 T HN 0.393 nan 8.240 nan 0.000 0.493 22 E N 0.800 120.892 120.200 -0.181 0.000 2.474 22 E HA 0.233 4.582 4.350 -0.001 0.000 0.194 22 E C 1.648 177.884 176.600 -0.607 0.000 1.041 22 E CA 0.609 56.789 56.400 -0.366 0.000 0.874 22 E CB 0.199 29.640 29.700 -0.431 0.000 0.914 22 E HN 0.753 nan 8.360 nan 0.000 0.498 23 G N 1.022 109.537 108.800 -0.475 0.000 2.159 23 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.227 23 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.227 23 G C -0.250 174.362 174.900 -0.479 0.000 0.986 23 G CA -0.131 44.710 45.100 -0.430 0.000 0.651 23 G HN 0.121 nan 8.290 nan 0.000 0.523 24 Y N -0.227 119.952 120.300 -0.201 0.000 2.320 24 Y HA 0.636 5.185 4.550 -0.001 0.000 0.324 24 Y C 0.713 176.451 175.900 -0.271 0.000 1.190 24 Y CA -1.984 55.967 58.100 -0.249 0.000 1.215 24 Y CB 0.386 38.764 38.460 -0.138 0.000 1.221 24 Y HN 0.136 nan 8.280 nan 0.000 0.486 25 Y N 1.464 121.810 120.300 0.076 0.000 2.677 25 Y HA 0.206 4.755 4.550 -0.001 0.000 0.335 25 Y C 0.567 176.381 175.900 -0.143 0.000 1.162 25 Y CA 0.017 58.082 58.100 -0.057 0.000 1.483 25 Y CB -0.242 38.206 38.460 -0.019 0.000 1.209 25 Y HN 0.506 nan 8.280 nan 0.000 0.528 26 T N 4.720 119.173 114.554 -0.168 0.000 2.901 26 T HA 0.742 5.091 4.350 -0.001 0.000 0.293 26 T C -1.127 173.374 174.700 -0.332 0.000 1.084 26 T CA -0.726 61.167 62.100 -0.346 0.000 1.008 26 T CB 2.177 70.645 68.868 -0.667 0.000 1.170 26 T HN 0.476 nan 8.240 nan 0.000 0.509 27 I N -0.380 120.165 120.570 -0.041 0.000 3.093 27 I HA 0.579 4.748 4.170 -0.001 0.000 0.308 27 I C 0.638 176.920 176.117 0.275 0.000 1.303 27 I CA 0.308 61.713 61.300 0.176 0.000 0.975 27 I CB 1.614 39.697 38.000 0.138 0.000 1.286 27 I HN 0.895 nan 8.210 nan 0.000 0.459 28 G N 4.653 113.609 108.800 0.259 0.000 2.591 28 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.298 28 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.298 28 G C -0.046 174.947 174.900 0.155 0.000 1.195 28 G CA 0.499 45.701 45.100 0.169 0.000 0.989 28 G HN 0.725 nan 8.290 nan 0.000 0.551 29 I N 2.695 123.310 120.570 0.076 0.000 2.325 29 I HA 0.495 4.665 4.170 -0.001 0.000 0.285 29 I C 1.376 177.609 176.117 0.194 0.000 1.128 29 I CA 1.038 62.301 61.300 -0.062 0.000 1.261 29 I CB 0.362 37.965 38.000 -0.662 0.000 1.529 29 I HN 1.787 nan 8.210 nan 0.000 0.557 30 G N 2.434 111.415 108.800 0.300 0.000 2.160 30 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.251 30 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.251 30 G C 0.230 175.268 174.900 0.228 0.000 1.008 30 G CA -0.028 45.283 45.100 0.351 0.000 0.724 30 G HN 0.700 nan 8.290 nan 0.000 0.514 31 H N -0.141 119.006 119.070 0.128 0.000 3.004 31 H HA 0.500 5.056 4.556 -0.001 0.000 0.267 31 H C 0.783 176.097 175.328 -0.024 0.000 1.165 31 H CA -0.761 55.310 56.048 0.038 0.000 1.450 31 H CB 0.237 30.046 29.762 0.078 0.000 1.488 31 H HN 0.385 nan 8.280 nan 0.000 0.478 32 L N 5.544 126.519 121.223 -0.412 0.000 2.559 32 L HA 0.010 4.349 4.340 -0.001 0.000 0.274 32 L C -0.111 176.547 176.870 -0.354 0.000 1.205 32 L CA 0.585 55.242 54.840 -0.306 0.000 0.907 32 L CB 0.172 42.078 42.059 -0.254 0.000 1.153 32 L HN 0.857 nan 8.230 nan 0.000 0.490 33 L N 3.096 124.238 121.223 -0.134 0.000 2.200 33 L HA 0.235 4.574 4.340 -0.001 0.000 0.200 33 L C 0.831 177.668 176.870 -0.055 0.000 1.072 33 L CA 0.803 55.616 54.840 -0.046 0.000 0.787 33 L CB -0.071 42.015 42.059 0.045 0.000 0.957 33 L HN 0.800 nan 8.230 nan 0.000 0.459 34 T N -1.832 112.700 114.554 -0.036 0.000 2.957 34 T HA 0.204 4.553 4.350 -0.001 0.000 0.336 34 T C -0.293 174.330 174.700 -0.128 0.000 1.462 34 T CA -0.642 61.421 62.100 -0.062 0.000 1.073 34 T CB 1.571 70.453 68.868 0.022 0.000 1.319 34 T HN -0.008 nan 8.240 nan 0.000 0.485 35 K N 1.175 121.408 120.400 -0.278 0.000 2.426 35 K HA 0.170 4.489 4.320 -0.001 0.000 0.193 35 K C 1.031 177.571 176.600 -0.099 0.000 1.028 35 K CA 0.013 55.995 56.287 -0.509 0.000 1.047 35 K CB 0.254 32.323 32.500 -0.718 0.000 0.821 35 K HN 0.514 nan 8.250 nan 0.000 0.513 36 S N 1.651 117.348 115.700 -0.004 0.000 2.572 36 S HA 0.091 4.561 4.470 -0.001 0.000 0.279 36 S C -1.847 172.860 174.600 0.178 0.000 1.341 36 S CA -1.277 56.968 58.200 0.075 0.000 1.043 36 S CB 0.789 64.024 63.200 0.058 0.000 0.887 36 S HN -0.102 nan 8.310 nan 0.000 0.516 37 P HA 0.094 nan 4.420 nan 0.000 0.233 37 P C 0.151 177.639 177.300 0.314 0.000 1.167 37 P CA 0.295 63.503 63.100 0.180 0.000 0.770 37 P CB 0.012 31.773 31.700 0.101 0.000 0.837 38 S N 0.301 116.139 115.700 0.231 0.000 2.474 38 S HA 0.146 4.615 4.470 -0.001 0.000 0.276 38 S C 1.079 175.708 174.600 0.047 0.000 1.227 38 S CA -0.649 57.640 58.200 0.148 0.000 1.050 38 S CB -0.043 63.194 63.200 0.062 0.000 0.939 38 S HN -0.115 nan 8.310 nan 0.000 0.490 39 L N 6.103 127.274 121.223 -0.088 0.000 2.191 39 L HA 0.010 4.350 4.340 -0.001 0.000 0.212 39 L C 1.847 178.540 176.870 -0.295 0.000 1.103 39 L CA 1.717 56.260 54.840 -0.495 0.000 0.769 39 L CB -0.539 41.328 42.059 -0.322 0.000 0.908 39 L HN 0.677 nan 8.230 nan 0.000 0.438 40 N N -0.013 118.606 118.700 -0.135 0.000 2.171 40 N HA -0.066 4.673 4.740 -0.001 0.000 0.184 40 N C 1.837 177.299 175.510 -0.079 0.000 1.021 40 N CA 1.338 54.334 53.050 -0.090 0.000 0.854 40 N CB -0.226 38.234 38.487 -0.044 0.000 0.994 40 N HN 0.485 nan 8.380 nan 0.000 0.426 41 A N 1.256 124.043 122.820 -0.056 0.000 1.978 41 A HA -0.017 4.303 4.320 -0.001 0.000 0.220 41 A C 2.355 179.908 177.584 -0.053 0.000 1.170 41 A CA 1.839 53.858 52.037 -0.032 0.000 0.636 41 A CB -0.583 18.420 19.000 0.005 0.000 0.810 41 A HN 0.330 nan 8.150 nan 0.000 0.448 42 A N -0.292 122.455 122.820 -0.122 0.000 1.898 42 A HA -0.107 4.213 4.320 -0.001 0.000 0.216 42 A C 2.100 179.611 177.584 -0.122 0.000 1.181 42 A CA 1.687 53.632 52.037 -0.152 0.000 0.620 42 A CB -0.356 18.396 19.000 -0.415 0.000 0.819 42 A HN 0.526 nan 8.150 nan 0.000 0.442 43 K N -0.326 119.989 120.400 -0.140 0.000 2.148 43 K HA -0.083 4.236 4.320 -0.001 0.000 0.204 43 K C 2.422 178.993 176.600 -0.047 0.000 1.050 43 K CA 1.239 57.474 56.287 -0.087 0.000 0.942 43 K CB -0.155 32.294 32.500 -0.084 0.000 0.724 43 K HN 0.470 nan 8.250 nan 0.000 0.446 44 S N 1.074 116.747 115.700 -0.044 0.000 2.355 44 S HA -0.157 4.312 4.470 -0.001 0.000 0.222 44 S C 1.843 176.436 174.600 -0.013 0.000 1.031 44 S CA 1.160 59.345 58.200 -0.025 0.000 0.993 44 S CB -0.082 63.104 63.200 -0.023 0.000 0.859 44 S HN 0.177 nan 8.310 nan 0.000 0.453 45 E N 0.915 121.109 120.200 -0.010 0.000 2.085 45 E HA -0.127 4.222 4.350 -0.001 0.000 0.194 45 E C 2.103 178.717 176.600 0.024 0.000 0.994 45 E CA 1.017 57.422 56.400 0.009 0.000 0.801 45 E CB -0.730 28.978 29.700 0.013 0.000 0.743 45 E HN 0.485 nan 8.360 nan 0.000 0.453 46 L N 2.015 123.247 121.223 0.015 0.000 1.990 46 L HA -0.211 4.128 4.340 -0.001 0.000 0.213 46 L C 1.635 178.509 176.870 0.007 0.000 1.072 46 L CA 2.021 56.873 54.840 0.020 0.000 0.755 46 L CB -0.594 41.470 42.059 0.008 0.000 0.889 46 L HN -0.049 nan 8.230 nan 0.000 0.432 47 D N -0.525 119.874 120.400 -0.001 0.000 2.144 47 D HA -0.229 4.410 4.640 -0.001 0.000 0.199 47 D C 2.148 178.448 176.300 -0.001 0.000 0.984 47 D CA 1.439 55.437 54.000 -0.003 0.000 0.834 47 D CB -0.081 40.715 40.800 -0.007 0.000 0.955 47 D HN 0.423 nan 8.370 nan 0.000 0.465 48 K N 0.746 121.147 120.400 0.003 0.000 2.057 48 K HA -0.100 4.219 4.320 -0.001 0.000 0.207 48 K C 1.983 178.588 176.600 0.008 0.000 1.049 48 K CA 1.388 57.678 56.287 0.006 0.000 0.931 48 K CB -0.045 32.461 32.500 0.009 0.000 0.714 48 K HN 0.020 nan 8.250 nan 0.000 0.440 49 A N 0.936 123.764 122.820 0.012 0.000 1.930 49 A HA -0.083 4.237 4.320 -0.001 0.000 0.217 49 A C 1.947 179.518 177.584 -0.021 0.000 1.175 49 A CA 1.223 53.261 52.037 0.002 0.000 0.627 49 A CB -0.318 18.687 19.000 0.009 0.000 0.815 49 A HN 0.324 nan 8.150 nan 0.000 0.443 50 I N -1.546 119.014 120.570 -0.016 0.000 3.228 50 I HA 0.110 4.280 4.170 -0.001 0.000 0.279 50 I C 1.792 177.904 176.117 -0.008 0.000 1.221 50 I CA 1.316 62.606 61.300 -0.016 0.000 1.458 50 I CB -1.387 36.606 38.000 -0.012 0.000 1.105 50 I HN 0.511 nan 8.210 nan 0.000 0.445 51 G N 2.890 111.688 108.800 -0.005 0.000 2.137 51 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.237 51 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.237 51 G C 0.370 175.269 174.900 -0.002 0.000 1.002 51 G CA 0.510 45.608 45.100 -0.003 0.000 0.702 51 G HN 0.607 nan 8.290 nan 0.000 0.515 52 R N -1.878 118.621 120.500 -0.003 0.000 2.733 52 R HA 0.522 4.861 4.340 -0.001 0.000 0.272 52 R C -1.151 175.147 176.300 -0.003 0.000 1.029 52 R CA -0.931 55.168 56.100 -0.002 0.000 0.888 52 R CB 0.282 30.581 30.300 -0.002 0.000 1.251 52 R HN 0.016 nan 8.270 nan 0.000 0.464 53 N N 0.507 119.205 118.700 -0.003 0.000 2.402 53 N HA 0.071 4.810 4.740 -0.001 0.000 0.252 53 N C 0.386 175.894 175.510 -0.004 0.000 1.118 53 N CA 0.245 53.292 53.050 -0.004 0.000 0.945 53 N CB 1.305 39.789 38.487 -0.004 0.000 1.147 53 N HN 0.676 nan 8.380 nan 0.000 0.495 54 T N -0.329 114.222 114.554 -0.004 0.000 3.014 54 T HA 0.100 4.449 4.350 -0.001 0.000 0.250 54 T C 0.816 175.514 174.700 -0.003 0.000 1.060 54 T CA -0.235 61.864 62.100 -0.002 0.000 1.040 54 T CB -0.027 68.841 68.868 0.001 0.000 0.971 54 T HN 0.473 nan 8.240 nan 0.000 0.497 55 N N 1.216 119.912 118.700 -0.008 0.000 2.714 55 N HA -0.180 4.559 4.740 -0.001 0.000 0.250 55 N C 1.024 176.528 175.510 -0.009 0.000 1.117 55 N CA 1.437 54.481 53.050 -0.010 0.000 0.719 55 N CB -1.614 36.870 38.487 -0.005 0.000 1.081 55 N HN 1.135 nan 8.380 nan 0.000 0.557 56 G N -3.079 105.714 108.800 -0.011 0.000 2.184 56 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.264 56 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.264 56 G C -0.088 174.823 174.900 0.017 0.000 0.975 56 G CA 0.460 45.556 45.100 -0.006 0.000 0.642 56 G HN 0.808 nan 8.290 nan 0.000 0.536 57 V N 1.804 121.729 119.914 0.017 0.000 2.656 57 V HA 0.779 4.899 4.120 -0.001 0.000 0.307 57 V C 0.458 176.566 176.094 0.023 0.000 1.051 57 V CA -0.380 61.936 62.300 0.026 0.000 0.893 57 V CB 1.870 33.706 31.823 0.022 0.000 0.999 57 V HN 0.713 nan 8.190 nan 0.000 0.426 58 I N 1.235 121.823 120.570 0.030 0.000 3.108 58 I HA 0.896 5.066 4.170 -0.001 0.000 0.312 58 I C 0.225 176.357 176.117 0.024 0.000 1.095 58 I CA -0.600 60.714 61.300 0.024 0.000 1.000 58 I CB 2.538 40.554 38.000 0.026 0.000 1.229 58 I HN 0.647 nan 8.210 nan 0.000 0.454 59 T N -1.098 113.467 114.554 0.019 0.000 2.912 59 T HA 0.330 4.680 4.350 -0.001 0.000 0.280 59 T C 0.774 175.487 174.700 0.021 0.000 0.989 59 T CA -0.544 61.566 62.100 0.017 0.000 0.995 59 T CB 1.790 70.666 68.868 0.012 0.000 1.077 59 T HN 0.865 nan 8.240 nan 0.000 0.531 60 K N 0.114 120.525 120.400 0.018 0.000 2.044 60 K HA -0.196 4.123 4.320 -0.001 0.000 0.210 60 K C 1.555 178.172 176.600 0.029 0.000 1.049 60 K CA 2.107 58.406 56.287 0.021 0.000 0.927 60 K CB -0.354 32.154 32.500 0.014 0.000 0.713 60 K HN 0.615 nan 8.250 nan 0.000 0.443 61 D N 0.514 120.928 120.400 0.023 0.000 2.104 61 D HA -0.159 4.480 4.640 -0.001 0.000 0.194 61 D C 1.760 178.078 176.300 0.031 0.000 0.994 61 D CA 1.285 55.299 54.000 0.024 0.000 0.830 61 D CB -0.136 40.672 40.800 0.013 0.000 0.959 61 D HN 0.370 nan 8.370 nan 0.000 0.452 62 E N 0.488 120.703 120.200 0.024 0.000 2.077 62 E HA -0.128 4.221 4.350 -0.001 0.000 0.193 62 E C 2.122 178.741 176.600 0.031 0.000 0.989 62 E CA 1.028 57.440 56.400 0.020 0.000 0.800 62 E CB -0.084 29.623 29.700 0.011 0.000 0.746 62 E HN 0.207 nan 8.360 nan 0.000 0.452 63 A N 1.311 124.157 122.820 0.044 0.000 1.908 63 A HA -0.257 4.062 4.320 -0.001 0.000 0.218 63 A C 1.921 179.578 177.584 0.122 0.000 1.181 63 A CA 1.630 53.706 52.037 0.065 0.000 0.627 63 A CB -0.403 18.629 19.000 0.053 0.000 0.818 63 A HN 0.166 nan 8.150 nan 0.000 0.445 64 E N -0.851 119.423 120.200 0.125 0.000 2.152 64 E HA -0.143 4.206 4.350 -0.001 0.000 0.192 64 E C 2.037 178.757 176.600 0.200 0.000 0.983 64 E CA 1.157 57.680 56.400 0.205 0.000 0.818 64 E CB -0.040 29.743 29.700 0.138 0.000 0.758 64 E HN 0.655 nan 8.360 nan 0.000 0.467 65 K N 0.913 121.381 120.400 0.113 0.000 2.057 65 K HA -0.117 4.202 4.320 -0.001 0.000 0.206 65 K C 1.969 178.628 176.600 0.098 0.000 1.050 65 K CA 0.877 57.213 56.287 0.082 0.000 0.935 65 K CB -0.000 32.523 32.500 0.038 0.000 0.715 65 K HN 0.047 nan 8.250 nan 0.000 0.439 66 L N 0.071 121.340 121.223 0.076 0.000 2.046 66 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 66 L C 2.391 179.406 176.870 0.242 0.000 1.077 66 L CA 0.982 55.839 54.840 0.029 0.000 0.747 66 L CB -0.564 41.390 42.059 -0.175 0.000 0.896 66 L HN 0.218 nan 8.230 nan 0.000 0.432 67 F N 1.660 121.700 119.950 0.149 0.000 2.095 67 F HA -0.239 4.287 4.527 -0.001 0.000 0.298 67 F C 2.460 178.438 175.800 0.296 0.000 1.104 67 F CA 1.536 59.691 58.000 0.258 0.000 1.232 67 F CB -0.629 38.513 39.000 0.236 0.000 0.987 67 F HN 0.123 nan 8.300 nan 0.000 0.475 68 N N 0.513 119.368 118.700 0.259 0.000 2.104 68 N HA -0.202 4.538 4.740 -0.001 0.000 0.190 68 N C 1.862 177.455 175.510 0.139 0.000 1.024 68 N CA 1.617 54.775 53.050 0.180 0.000 0.853 68 N CB -0.574 37.977 38.487 0.106 0.000 1.008 68 N HN 0.525 nan 8.380 nan 0.000 0.424 69 Q N 0.286 120.166 119.800 0.134 0.000 2.084 69 Q HA -0.113 4.227 4.340 -0.001 0.000 0.202 69 Q C 1.120 177.194 176.000 0.123 0.000 0.978 69 Q CA 1.155 57.021 55.803 0.106 0.000 0.844 69 Q CB -0.036 28.754 28.738 0.085 0.000 0.898 69 Q HN 0.339 nan 8.270 nan 0.000 0.426 70 D N -0.078 120.443 120.400 0.201 0.000 2.144 70 D HA -0.111 4.528 4.640 -0.001 0.000 0.199 70 D C 1.959 178.393 176.300 0.224 0.000 0.984 70 D CA 0.840 54.979 54.000 0.232 0.000 0.834 70 D CB -0.080 40.949 40.800 0.381 0.000 0.955 70 D HN 0.046 nan 8.370 nan 0.000 0.465 71 V N 0.894 120.886 119.914 0.130 0.000 2.307 71 V HA -0.218 3.902 4.120 -0.001 0.000 0.245 71 V C 2.117 178.190 176.094 -0.035 0.000 1.045 71 V CA 1.746 64.002 62.300 -0.073 0.000 1.024 71 V CB -0.445 31.008 31.823 -0.617 0.000 0.651 71 V HN 0.081 nan 8.190 nan 0.000 0.449 72 D N 0.430 120.835 120.400 0.009 0.000 2.092 72 D HA -0.185 4.454 4.640 -0.001 0.000 0.193 72 D C 2.138 178.445 176.300 0.012 0.000 0.994 72 D CA 1.742 55.754 54.000 0.021 0.000 0.828 72 D CB -0.208 40.620 40.800 0.046 0.000 0.963 72 D HN 0.352 nan 8.370 nan 0.000 0.450 73 A N 0.419 123.255 122.820 0.027 0.000 1.908 73 A HA -0.039 4.281 4.320 -0.001 0.000 0.218 73 A C 2.366 179.947 177.584 -0.005 0.000 1.181 73 A CA 2.467 54.511 52.037 0.011 0.000 0.627 73 A CB -1.139 17.872 19.000 0.018 0.000 0.818 73 A HN 0.345 nan 8.150 nan 0.000 0.445 74 A N -0.497 122.331 122.820 0.014 0.000 1.858 74 A HA -0.038 4.282 4.320 -0.001 0.000 0.216 74 A C 2.248 179.808 177.584 -0.039 0.000 1.190 74 A CA 1.947 53.987 52.037 0.006 0.000 0.617 74 A CB -1.124 17.928 19.000 0.086 0.000 0.827 74 A HN 0.453 nan 8.150 nan 0.000 0.443 75 V N -0.021 119.861 119.914 -0.053 0.000 2.287 75 V HA -0.305 3.814 4.120 -0.001 0.000 0.248 75 V C 2.645 178.660 176.094 -0.131 0.000 1.053 75 V CA 2.405 64.634 62.300 -0.119 0.000 1.027 75 V CB -0.878 30.896 31.823 -0.082 0.000 0.646 75 V HN 0.520 nan 8.190 nan 0.000 0.447 76 R N 0.000 120.459 120.500 -0.069 0.000 2.120 76 R HA -0.093 4.247 4.340 -0.001 0.000 0.234 76 R C 2.446 178.715 176.300 -0.053 0.000 1.123 76 R CA 1.333 57.402 56.100 -0.052 0.000 0.975 76 R CB -0.720 29.565 30.300 -0.025 0.000 0.866 76 R HN 0.618 nan 8.270 nan 0.000 0.446 77 G N 0.879 109.648 108.800 -0.051 0.000 2.408 77 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.217 77 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.217 77 G C 1.418 176.291 174.900 -0.046 0.000 1.150 77 G CA 0.396 45.469 45.100 -0.044 0.000 0.776 77 G HN 0.153 nan 8.290 nan 0.000 0.542 78 I N 0.493 121.020 120.570 -0.072 0.000 2.163 78 I HA -0.149 4.021 4.170 -0.001 0.000 0.243 78 I C 2.519 178.598 176.117 -0.064 0.000 1.085 78 I CA 0.885 62.154 61.300 -0.053 0.000 1.347 78 I CB -0.140 37.770 38.000 -0.151 0.000 1.044 78 I HN 0.113 nan 8.210 nan 0.000 0.408 79 L N -0.211 120.941 121.223 -0.118 0.000 2.376 79 L HA -0.098 4.242 4.340 -0.001 0.000 0.219 79 L C 2.377 179.232 176.870 -0.024 0.000 1.133 79 L CA 0.819 55.615 54.840 -0.073 0.000 0.816 79 L CB -0.462 41.550 42.059 -0.078 0.000 0.933 79 L HN 0.162 nan 8.230 nan 0.000 0.449 80 R N -0.589 119.899 120.500 -0.021 0.000 2.290 80 R HA 0.083 4.422 4.340 -0.001 0.000 0.197 80 R C 0.572 176.874 176.300 0.002 0.000 0.913 80 R CA -0.135 55.960 56.100 -0.008 0.000 1.040 80 R CB 0.226 30.519 30.300 -0.012 0.000 0.992 80 R HN 0.203 nan 8.270 nan 0.000 0.500 81 N N 0.655 119.360 118.700 0.008 0.000 2.419 81 N HA 0.075 4.815 4.740 -0.001 0.000 0.264 81 N C 0.431 175.962 175.510 0.036 0.000 1.031 81 N CA 0.100 53.163 53.050 0.022 0.000 0.951 81 N CB 1.773 40.276 38.487 0.027 0.000 1.101 81 N HN 0.037 nan 8.380 nan 0.000 0.488 82 A N 4.375 127.213 122.820 0.030 0.000 2.019 82 A HA -0.135 4.185 4.320 -0.001 0.000 0.219 82 A C 1.918 179.528 177.584 0.044 0.000 1.164 82 A CA 1.470 53.526 52.037 0.032 0.000 0.644 82 A CB -0.018 18.995 19.000 0.023 0.000 0.805 82 A HN 0.704 nan 8.150 nan 0.000 0.449 83 K N -0.814 119.619 120.400 0.055 0.000 2.262 83 K HA 0.275 4.594 4.320 -0.001 0.000 0.200 83 K C 1.595 178.266 176.600 0.119 0.000 1.049 83 K CA 0.480 56.810 56.287 0.073 0.000 0.979 83 K CB -0.039 32.504 32.500 0.071 0.000 0.773 83 K HN 0.484 nan 8.250 nan 0.000 0.474 84 L N -0.040 121.270 121.223 0.144 0.000 2.221 84 L HA 0.067 4.406 4.340 -0.001 0.000 0.202 84 L C 2.274 179.256 176.870 0.187 0.000 1.074 84 L CA 0.537 55.536 54.840 0.266 0.000 0.795 84 L CB -0.271 41.971 42.059 0.304 0.000 0.960 84 L HN 0.055 nan 8.230 nan 0.000 0.458 85 K N 0.928 121.397 120.400 0.115 0.000 2.059 85 K HA -0.196 4.123 4.320 -0.001 0.000 0.212 85 K C -0.580 176.067 176.600 0.078 0.000 1.050 85 K CA 1.933 58.273 56.287 0.089 0.000 0.927 85 K CB -0.788 31.745 32.500 0.054 0.000 0.714 85 K HN 0.161 nan 8.250 nan 0.000 0.447 86 P HA -0.117 nan 4.420 nan 0.000 0.217 86 P C 1.433 178.722 177.300 -0.018 0.000 1.150 86 P CA 0.965 64.077 63.100 0.020 0.000 0.832 86 P CB 0.008 31.717 31.700 0.015 0.000 0.787 87 V N -1.015 118.870 119.914 -0.048 0.000 2.261 87 V HA -0.276 3.843 4.120 -0.001 0.000 0.246 87 V C 2.415 178.333 176.094 -0.294 0.000 1.047 87 V CA 1.817 64.010 62.300 -0.177 0.000 1.015 87 V CB -1.615 30.072 31.823 -0.226 0.000 0.642 87 V HN -0.008 nan 8.190 nan 0.000 0.446 88 Y N 1.528 121.530 120.300 -0.497 0.000 2.114 88 Y HA -0.303 4.246 4.550 -0.002 0.000 0.282 88 Y C 2.421 178.218 175.900 -0.172 0.000 1.165 88 Y CA 2.213 60.072 58.100 -0.401 0.000 1.148 88 Y CB -0.401 37.934 38.460 -0.208 0.000 0.972 88 Y HN 0.316 nan 8.280 nan 0.000 0.504 89 D N -0.830 119.582 120.400 0.020 0.000 2.149 89 D HA -0.179 4.461 4.640 -0.001 0.000 0.198 89 D C 2.406 178.662 176.300 -0.073 0.000 0.990 89 D CA 1.685 55.680 54.000 -0.009 0.000 0.839 89 D CB -0.531 40.291 40.800 0.036 0.000 0.948 89 D HN 0.493 nan 8.370 nan 0.000 0.460 90 S N -0.546 115.107 115.700 -0.078 0.000 2.481 90 S HA -0.019 4.451 4.470 -0.001 0.000 0.231 90 S C 1.036 175.610 174.600 -0.044 0.000 0.996 90 S CA 0.007 58.175 58.200 -0.052 0.000 0.942 90 S CB -0.216 62.961 63.200 -0.038 0.000 0.768 90 S HN 0.108 nan 8.310 nan 0.000 0.520 91 L N 2.794 123.944 121.223 -0.121 0.000 2.421 91 L HA 0.381 4.720 4.340 -0.001 0.000 0.263 91 L C 0.650 177.436 176.870 -0.140 0.000 1.122 91 L CA -0.947 53.835 54.840 -0.096 0.000 0.804 91 L CB 0.533 42.489 42.059 -0.171 0.000 1.150 91 L HN 0.379 nan 8.230 nan 0.000 0.457 92 D N 0.983 121.315 120.400 -0.114 0.000 2.398 92 D HA 0.091 4.730 4.640 -0.001 0.000 0.247 92 D C 0.751 176.941 176.300 -0.183 0.000 1.227 92 D CA -0.161 53.759 54.000 -0.133 0.000 0.980 92 D CB 1.347 42.069 40.800 -0.130 0.000 1.106 92 D HN 0.561 nan 8.370 nan 0.000 0.493 93 A N 0.418 123.150 122.820 -0.145 0.000 1.933 93 A HA -0.093 4.227 4.320 -0.001 0.000 0.218 93 A C 2.373 179.855 177.584 -0.169 0.000 1.175 93 A CA 1.425 53.389 52.037 -0.122 0.000 0.628 93 A CB -0.849 18.129 19.000 -0.038 0.000 0.814 93 A HN 0.430 nan 8.150 nan 0.000 0.444 94 V N 0.037 119.776 119.914 -0.291 0.000 2.270 94 V HA -0.253 3.866 4.120 -0.001 0.000 0.245 94 V C 2.582 178.358 176.094 -0.529 0.000 1.043 94 V CA 2.167 64.119 62.300 -0.580 0.000 1.014 94 V CB -0.856 30.484 31.823 -0.805 0.000 0.645 94 V HN 0.530 nan 8.190 nan 0.000 0.447 95 R N -0.135 120.121 120.500 -0.407 0.000 2.127 95 R HA -0.142 4.198 4.340 -0.001 0.000 0.238 95 R C 2.492 178.691 176.300 -0.169 0.000 1.134 95 R CA 1.365 57.281 56.100 -0.306 0.000 0.975 95 R CB -0.389 29.803 30.300 -0.181 0.000 0.865 95 R HN 0.494 nan 8.270 nan 0.000 0.447 96 R N 0.374 120.759 120.500 -0.191 0.000 2.096 96 R HA -0.094 4.246 4.340 -0.001 0.000 0.235 96 R C 2.361 178.699 176.300 0.064 0.000 1.127 96 R CA 1.354 57.362 56.100 -0.153 0.000 0.968 96 R CB -0.367 29.690 30.300 -0.405 0.000 0.861 96 R HN 0.218 nan 8.270 nan 0.000 0.440 97 A N 1.315 124.113 122.820 -0.037 0.000 1.902 97 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 97 A C 2.387 179.944 177.584 -0.045 0.000 1.181 97 A CA 1.703 53.752 52.037 0.020 0.000 0.623 97 A CB -0.644 18.444 19.000 0.146 0.000 0.818 97 A HN 0.397 nan 8.150 nan 0.000 0.443 98 A N -1.533 121.142 122.820 -0.242 0.000 1.933 98 A HA -0.057 4.262 4.320 -0.001 0.000 0.218 98 A C 2.039 179.534 177.584 -0.149 0.000 1.175 98 A CA 1.616 53.401 52.037 -0.419 0.000 0.628 98 A CB -0.660 17.626 19.000 -1.190 0.000 0.814 98 A HN 0.597 nan 8.150 nan 0.000 0.444 99 F N 0.364 120.298 119.950 -0.026 0.000 2.163 99 F HA -0.051 4.475 4.527 -0.001 0.000 0.297 99 F C 1.971 177.856 175.800 0.142 0.000 1.094 99 F CA 1.352 59.512 58.000 0.266 0.000 1.290 99 F CB -0.142 39.080 39.000 0.370 0.000 1.017 99 F HN 0.158 nan 8.300 nan 0.000 0.483 100 I N 0.122 120.864 120.570 0.288 0.000 2.286 100 I HA -0.341 3.829 4.170 -0.001 0.000 0.248 100 I C 2.425 178.574 176.117 0.054 0.000 1.115 100 I CA 1.317 62.701 61.300 0.140 0.000 1.392 100 I CB -0.672 37.402 38.000 0.123 0.000 1.065 100 I HN 0.229 nan 8.210 nan 0.000 0.418 101 N N 1.488 120.209 118.700 0.034 0.000 2.069 101 N HA -0.210 4.530 4.740 -0.001 0.000 0.191 101 N C 1.958 177.507 175.510 0.066 0.000 1.031 101 N CA 1.839 54.916 53.050 0.044 0.000 0.852 101 N CB -0.140 38.375 38.487 0.046 0.000 1.018 101 N HN 0.273 nan 8.380 nan 0.000 0.423 102 M N -0.009 119.563 119.600 -0.046 0.000 2.080 102 M HA -0.157 4.323 4.480 -0.001 0.000 0.260 102 M C 2.222 178.378 176.300 -0.240 0.000 1.068 102 M CA 1.245 56.399 55.300 -0.242 0.000 1.109 102 M CB -0.219 32.093 32.600 -0.479 0.000 1.342 102 M HN -0.033 nan 8.290 nan 0.000 0.405 103 V N -0.234 119.544 119.914 -0.227 0.000 2.343 103 V HA -0.278 3.841 4.120 -0.001 0.000 0.247 103 V C 2.092 178.166 176.094 -0.034 0.000 1.051 103 V CA 1.909 64.097 62.300 -0.186 0.000 1.036 103 V CB -0.805 30.898 31.823 -0.200 0.000 0.654 103 V HN 0.391 nan 8.190 nan 0.000 0.451 104 F N 0.514 120.411 119.950 -0.089 0.000 2.171 104 F HA -0.230 4.296 4.527 -0.002 0.000 0.300 104 F C 2.532 178.329 175.800 -0.006 0.000 1.090 104 F CA 2.313 60.298 58.000 -0.025 0.000 1.293 104 F CB -0.068 38.945 39.000 0.022 0.000 1.013 104 F HN 0.144 nan 8.300 nan 0.000 0.486 105 Q N 0.027 119.960 119.800 0.223 0.000 2.123 105 Q HA -0.107 4.232 4.340 -0.001 0.000 0.196 105 Q C 1.858 177.874 176.000 0.026 0.000 0.958 105 Q CA 1.557 57.460 55.803 0.166 0.000 0.841 105 Q CB 0.003 28.875 28.738 0.223 0.000 0.915 105 Q HN 0.613 nan 8.270 nan 0.000 0.455 106 M N -2.316 117.246 119.600 -0.064 0.000 2.347 106 M HA 0.411 4.891 4.480 -0.001 0.000 0.302 106 M C 0.349 176.588 176.300 -0.102 0.000 1.051 106 M CA 0.414 55.661 55.300 -0.088 0.000 0.988 106 M CB 1.327 33.849 32.600 -0.129 0.000 1.475 106 M HN 0.089 nan 8.290 nan 0.000 0.530 107 G N 1.985 110.713 108.800 -0.120 0.000 2.755 107 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.686 107 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.686 107 G C -0.099 174.726 174.900 -0.124 0.000 1.427 107 G CA 0.131 45.162 45.100 -0.114 0.000 0.873 107 G HN 0.602 nan 8.290 nan 0.000 0.580 108 E N -0.456 119.682 120.200 -0.104 0.000 2.077 108 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 108 E C 2.640 179.199 176.600 -0.068 0.000 0.989 108 E CA 1.950 58.293 56.400 -0.095 0.000 0.800 108 E CB -0.132 29.530 29.700 -0.063 0.000 0.746 108 E HN 0.654 nan 8.360 nan 0.000 0.452 109 T N -0.331 114.195 114.554 -0.047 0.000 2.746 109 T HA -0.126 4.223 4.350 -0.001 0.000 0.267 109 T C 1.739 176.438 174.700 -0.001 0.000 1.039 109 T CA 1.112 63.201 62.100 -0.019 0.000 1.142 109 T CB -0.631 68.228 68.868 -0.016 0.000 0.866 109 T HN 0.367 nan 8.240 nan 0.000 0.444 110 G N 1.265 110.055 108.800 -0.016 0.000 2.459 110 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.217 110 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.217 110 G C 1.714 176.636 174.900 0.036 0.000 1.183 110 G CA 0.974 46.089 45.100 0.025 0.000 0.776 110 G HN 0.433 nan 8.290 nan 0.000 0.552 111 V N 1.707 121.529 119.914 -0.154 0.000 2.343 111 V HA -0.119 4.000 4.120 -0.001 0.000 0.247 111 V C 3.336 179.406 176.094 -0.040 0.000 1.051 111 V CA 1.912 64.034 62.300 -0.296 0.000 1.036 111 V CB -0.920 30.599 31.823 -0.507 0.000 0.654 111 V HN 0.478 nan 8.190 nan 0.000 0.451 112 A N 0.576 123.392 122.820 -0.008 0.000 2.076 112 A HA -0.118 4.202 4.320 -0.001 0.000 0.220 112 A C 2.292 179.937 177.584 0.102 0.000 1.160 112 A CA 1.765 53.835 52.037 0.056 0.000 0.653 112 A CB -0.960 18.062 19.000 0.036 0.000 0.801 112 A HN 0.570 nan 8.150 nan 0.000 0.455 113 G N -1.843 107.043 108.800 0.144 0.000 2.534 113 G HA2 0.064 4.023 3.960 -0.001 0.000 0.217 113 G HA3 0.064 4.023 3.960 -0.001 0.000 0.217 113 G C 0.432 175.427 174.900 0.158 0.000 1.128 113 G CA 0.078 45.260 45.100 0.138 0.000 0.784 113 G HN 0.378 nan 8.290 nan 0.000 0.542 114 F N 2.491 122.424 119.950 -0.028 0.000 2.783 114 F HA 0.228 4.754 4.527 -0.002 0.000 0.338 114 F C 2.015 177.813 175.800 -0.003 0.000 1.178 114 F CA -0.585 57.403 58.000 -0.019 0.000 1.343 114 F CB -0.726 38.247 39.000 -0.045 0.000 1.496 114 F HN -0.071 nan 8.300 nan 0.000 0.583 115 T N -0.567 114.052 114.554 0.107 0.000 2.624 115 T HA -0.280 4.069 4.350 -0.001 0.000 0.268 115 T C 2.018 176.750 174.700 0.053 0.000 1.041 115 T CA 1.951 64.092 62.100 0.069 0.000 1.159 115 T CB -0.088 68.799 68.868 0.031 0.000 0.863 115 T HN 0.346 nan 8.240 nan 0.000 0.434 116 N N 1.063 119.781 118.700 0.030 0.000 2.142 116 N HA -0.028 4.712 4.740 -0.001 0.000 0.186 116 N C 2.210 177.738 175.510 0.031 0.000 1.023 116 N CA 1.204 54.264 53.050 0.016 0.000 0.852 116 N CB -0.571 37.912 38.487 -0.006 0.000 0.998 116 N HN 0.332 nan 8.380 nan 0.000 0.424 117 S N 1.453 117.196 115.700 0.072 0.000 2.383 117 S HA 0.053 4.522 4.470 -0.001 0.000 0.227 117 S C 2.180 176.808 174.600 0.046 0.000 1.026 117 S CA 0.508 58.755 58.200 0.078 0.000 0.981 117 S CB -0.257 63.047 63.200 0.174 0.000 0.818 117 S HN 0.234 nan 8.310 nan 0.000 0.472 118 L N 1.139 122.413 121.223 0.086 0.000 2.046 118 L HA -0.113 4.226 4.340 -0.001 0.000 0.208 118 L C 2.785 179.669 176.870 0.022 0.000 1.077 118 L CA 1.380 56.269 54.840 0.082 0.000 0.747 118 L CB -0.475 41.664 42.059 0.133 0.000 0.896 118 L HN 0.273 nan 8.230 nan 0.000 0.432 119 R N 0.289 120.795 120.500 0.012 0.000 2.081 119 R HA -0.160 4.179 4.340 -0.001 0.000 0.235 119 R C 2.316 178.583 176.300 -0.055 0.000 1.131 119 R CA 1.456 57.545 56.100 -0.019 0.000 0.960 119 R CB -0.116 30.175 30.300 -0.015 0.000 0.856 119 R HN 0.283 nan 8.270 nan 0.000 0.436 120 M N 0.327 119.895 119.600 -0.053 0.000 2.132 120 M HA -0.141 4.339 4.480 -0.001 0.000 0.263 120 M C 2.221 178.431 176.300 -0.150 0.000 1.065 120 M CA 1.464 56.707 55.300 -0.095 0.000 1.122 120 M CB -0.144 32.419 32.600 -0.062 0.000 1.365 120 M HN 0.183 nan 8.290 nan 0.000 0.411 121 L N -0.252 120.917 121.223 -0.089 0.000 2.017 121 L HA -0.255 4.084 4.340 -0.001 0.000 0.208 121 L C 2.649 179.447 176.870 -0.119 0.000 1.073 121 L CA 1.526 56.338 54.840 -0.047 0.000 0.745 121 L CB -0.713 41.334 42.059 -0.019 0.000 0.894 121 L HN 0.397 nan 8.230 nan 0.000 0.432 122 Q N 0.044 119.788 119.800 -0.094 0.000 2.135 122 Q HA -0.263 4.076 4.340 -0.001 0.000 0.204 122 Q C 1.984 177.893 176.000 -0.152 0.000 0.981 122 Q CA 1.629 57.376 55.803 -0.094 0.000 0.856 122 Q CB 0.062 28.763 28.738 -0.062 0.000 0.902 122 Q HN 0.547 nan 8.270 nan 0.000 0.425 123 Q N -0.203 119.475 119.800 -0.203 0.000 2.444 123 Q HA 0.017 4.356 4.340 -0.001 0.000 0.206 123 Q C -0.427 175.333 176.000 -0.401 0.000 0.948 123 Q CA 0.301 55.964 55.803 -0.234 0.000 0.946 123 Q CB 0.421 29.048 28.738 -0.186 0.000 1.027 123 Q HN 0.231 nan 8.270 nan 0.000 0.513 124 K N 0.316 120.301 120.400 -0.691 0.000 3.117 124 K HA -0.196 4.123 4.320 -0.001 0.000 0.269 124 K C -0.658 175.117 176.600 -1.374 0.000 1.098 124 K CA 0.523 55.934 56.287 -1.460 0.000 0.785 124 K CB -1.430 30.543 32.500 -0.879 0.000 1.242 124 K HN 0.234 nan 8.250 nan 0.000 0.491 125 R N 0.421 120.423 120.500 -0.830 0.000 3.171 125 R HA 0.112 4.451 4.340 -0.001 0.000 0.241 125 R C 0.745 176.879 176.300 -0.277 0.000 1.421 125 R CA -0.354 55.467 56.100 -0.464 0.000 1.444 125 R CB -0.214 29.940 30.300 -0.244 0.000 1.247 125 R HN 0.284 nan 8.270 nan 0.000 0.636 126 W N 0.679 121.983 121.300 0.006 0.000 2.317 126 W HA -0.210 4.450 4.660 0.000 0.000 0.318 126 W C 1.222 177.760 176.519 0.032 0.000 1.227 126 W CA 0.567 57.927 57.345 0.025 0.000 1.269 126 W CB -0.120 29.365 29.460 0.042 0.000 1.155 126 W HN 0.365 nan 8.180 nan 0.000 0.484 127 D N 0.219 120.752 120.400 0.222 0.000 2.117 127 D HA -0.158 4.481 4.640 -0.001 0.000 0.197 127 D C 1.858 178.210 176.300 0.087 0.000 0.987 127 D CA 1.674 55.756 54.000 0.138 0.000 0.829 127 D CB -0.506 40.351 40.800 0.095 0.000 0.961 127 D HN 0.335 nan 8.370 nan 0.000 0.460 128 E N 0.545 120.773 120.200 0.046 0.000 2.107 128 E HA -0.045 4.305 4.350 -0.001 0.000 0.191 128 E C 2.086 178.706 176.600 0.033 0.000 0.982 128 E CA 0.907 57.319 56.400 0.019 0.000 0.809 128 E CB -0.087 29.604 29.700 -0.015 0.000 0.756 128 E HN 0.204 nan 8.360 nan 0.000 0.459 129 A N 1.785 124.635 122.820 0.049 0.000 1.933 129 A HA -0.071 4.248 4.320 -0.001 0.000 0.218 129 A C 2.434 180.079 177.584 0.101 0.000 1.175 129 A CA 1.561 53.634 52.037 0.060 0.000 0.628 129 A CB -0.609 18.431 19.000 0.066 0.000 0.814 129 A HN 0.285 nan 8.150 nan 0.000 0.444 130 A N -0.562 122.340 122.820 0.137 0.000 1.902 130 A HA 0.006 4.325 4.320 -0.001 0.000 0.217 130 A C 2.235 179.865 177.584 0.076 0.000 1.181 130 A CA 1.751 53.877 52.037 0.148 0.000 0.623 130 A CB -0.909 18.188 19.000 0.162 0.000 0.818 130 A HN 0.359 nan 8.150 nan 0.000 0.443 131 V N 1.196 121.136 119.914 0.044 0.000 2.295 131 V HA -0.272 3.847 4.120 -0.001 0.000 0.246 131 V C 2.550 178.639 176.094 -0.010 0.000 1.049 131 V CA 2.204 64.502 62.300 -0.004 0.000 1.024 131 V CB -0.889 30.934 31.823 -0.001 0.000 0.648 131 V HN 0.765 nan 8.190 nan 0.000 0.447 132 N N 0.144 118.858 118.700 0.024 0.000 2.188 132 N HA -0.125 4.615 4.740 -0.001 0.000 0.184 132 N C 1.858 177.420 175.510 0.088 0.000 1.018 132 N CA 1.333 54.402 53.050 0.031 0.000 0.858 132 N CB -0.088 38.417 38.487 0.030 0.000 0.989 132 N HN 0.444 nan 8.380 nan 0.000 0.426 133 L N 0.732 122.055 121.223 0.166 0.000 2.191 133 L HA -0.088 4.251 4.340 -0.001 0.000 0.212 133 L C 2.470 179.526 176.870 0.310 0.000 1.103 133 L CA 0.971 56.028 54.840 0.362 0.000 0.769 133 L CB -0.322 42.006 42.059 0.449 0.000 0.908 133 L HN 0.171 nan 8.230 nan 0.000 0.438 134 A N -0.407 122.410 122.820 -0.006 0.000 2.066 134 A HA -0.106 4.214 4.320 -0.001 0.000 0.218 134 A C 1.362 178.793 177.584 -0.256 0.000 1.157 134 A CA 0.753 52.520 52.037 -0.449 0.000 0.670 134 A CB -0.216 18.290 19.000 -0.824 0.000 0.804 134 A HN 0.264 nan 8.150 nan 0.000 0.453 135 K N 1.814 122.175 120.400 -0.065 0.000 2.502 135 K HA 0.224 4.543 4.320 -0.001 0.000 0.244 135 K C -0.602 176.018 176.600 0.034 0.000 1.249 135 K CA 0.234 56.511 56.287 -0.016 0.000 1.193 135 K CB -0.217 32.264 32.500 -0.031 0.000 1.674 135 K HN 0.512 nan 8.250 nan 0.000 0.302 136 S N -1.172 114.607 115.700 0.133 0.000 2.570 136 S HA 0.283 4.753 4.470 -0.001 0.000 0.270 136 S C 0.543 175.291 174.600 0.247 0.000 1.149 136 S CA -1.169 57.134 58.200 0.171 0.000 0.837 136 S CB 2.064 65.474 63.200 0.350 0.000 1.124 136 S HN 0.453 nan 8.310 nan 0.000 0.465 137 R N -0.166 120.459 120.500 0.209 0.000 2.096 137 R HA -0.125 4.214 4.340 -0.001 0.000 0.235 137 R C 1.827 178.305 176.300 0.295 0.000 1.127 137 R CA 1.991 58.214 56.100 0.205 0.000 0.968 137 R CB -0.462 29.933 30.300 0.158 0.000 0.861 137 R HN 0.815 nan 8.270 nan 0.000 0.440 138 W N 0.704 122.131 121.300 0.212 0.000 2.317 138 W HA -0.322 4.338 4.660 0.000 0.000 0.318 138 W C 1.864 178.506 176.519 0.204 0.000 1.227 138 W CA 2.013 59.494 57.345 0.227 0.000 1.269 138 W CB -0.979 28.683 29.460 0.338 0.000 1.155 138 W HN 0.200 nan 8.180 nan 0.000 0.484 139 Y N 1.493 121.788 120.300 -0.007 0.000 2.200 139 Y HA -0.186 4.363 4.550 -0.001 0.000 0.290 139 Y C 2.177 177.990 175.900 -0.144 0.000 1.137 139 Y CA 2.673 60.605 58.100 -0.281 0.000 1.163 139 Y CB -0.931 37.468 38.460 -0.101 0.000 0.988 139 Y HN 0.029 nan 8.280 nan 0.000 0.518 140 N N -0.590 118.167 118.700 0.094 0.000 2.188 140 N HA -0.175 4.565 4.740 -0.001 0.000 0.184 140 N C 1.686 177.154 175.510 -0.069 0.000 1.018 140 N CA 1.339 54.396 53.050 0.011 0.000 0.858 140 N CB -0.067 38.477 38.487 0.095 0.000 0.989 140 N HN 0.338 nan 8.380 nan 0.000 0.426 141 Q N -0.355 119.428 119.800 -0.030 0.000 2.062 141 Q HA 0.021 4.361 4.340 -0.001 0.000 0.196 141 Q C 0.610 176.555 176.000 -0.092 0.000 0.967 141 Q CA 1.215 57.000 55.803 -0.031 0.000 0.832 141 Q CB -0.323 28.438 28.738 0.040 0.000 0.899 141 Q HN 0.443 nan 8.270 nan 0.000 0.442 142 T N -1.630 112.825 114.554 -0.165 0.000 3.466 142 T HA 0.291 4.640 4.350 -0.001 0.000 0.297 142 T C -2.253 172.220 174.700 -0.379 0.000 1.640 142 T CA -1.586 60.393 62.100 -0.200 0.000 1.631 142 T CB 1.254 70.062 68.868 -0.100 0.000 0.928 142 T HN -0.079 nan 8.240 nan 0.000 0.688 143 P HA -0.118 nan 4.420 nan 0.000 0.215 143 P C 1.249 178.272 177.300 -0.463 0.000 1.153 143 P CA 1.147 63.848 63.100 -0.666 0.000 0.853 143 P CB 0.214 31.553 31.700 -0.600 0.000 0.788 144 N N -0.112 118.420 118.700 -0.280 0.000 2.142 144 N HA -0.141 4.598 4.740 -0.001 0.000 0.186 144 N C 2.045 177.451 175.510 -0.173 0.000 1.023 144 N CA 0.982 53.916 53.050 -0.194 0.000 0.852 144 N CB -0.716 37.690 38.487 -0.135 0.000 0.998 144 N HN 0.223 nan 8.380 nan 0.000 0.424 145 R N 1.029 121.439 120.500 -0.150 0.000 2.075 145 R HA 0.013 4.352 4.340 -0.001 0.000 0.232 145 R C 2.077 178.318 176.300 -0.098 0.000 1.126 145 R CA 1.306 57.366 56.100 -0.067 0.000 0.963 145 R CB -0.222 30.093 30.300 0.024 0.000 0.858 145 R HN 0.137 nan 8.270 nan 0.000 0.435 146 A N 1.573 124.175 122.820 -0.364 0.000 1.883 146 A HA -0.212 4.107 4.320 -0.001 0.000 0.217 146 A C 2.041 179.515 177.584 -0.183 0.000 1.186 146 A CA 1.858 53.496 52.037 -0.665 0.000 0.624 146 A CB -0.456 17.750 19.000 -1.324 0.000 0.822 146 A HN 0.394 nan 8.150 nan 0.000 0.444 147 K N -0.745 119.587 120.400 -0.112 0.000 2.063 147 K HA -0.169 4.150 4.320 -0.001 0.000 0.208 147 K C 2.346 178.961 176.600 0.025 0.000 1.048 147 K CA 1.619 57.926 56.287 0.034 0.000 0.928 147 K CB -0.222 32.277 32.500 -0.001 0.000 0.713 147 K HN 0.416 nan 8.250 nan 0.000 0.442 148 R N 0.412 120.885 120.500 -0.045 0.000 2.083 148 R HA -0.121 4.219 4.340 -0.001 0.000 0.237 148 R C 2.346 178.704 176.300 0.096 0.000 1.137 148 R CA 1.453 57.497 56.100 -0.093 0.000 0.951 148 R CB -0.500 29.591 30.300 -0.348 0.000 0.851 148 R HN 0.030 nan 8.270 nan 0.000 0.434 149 V N 1.362 121.396 119.914 0.200 0.000 2.307 149 V HA -0.228 3.892 4.120 -0.001 0.000 0.245 149 V C 2.276 178.519 176.094 0.249 0.000 1.045 149 V CA 1.689 64.147 62.300 0.264 0.000 1.024 149 V CB -0.382 31.710 31.823 0.449 0.000 0.651 149 V HN 0.272 nan 8.190 nan 0.000 0.449 150 I N 0.016 120.802 120.570 0.360 0.000 2.226 150 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 150 I C 2.526 178.799 176.117 0.259 0.000 1.100 150 I CA 1.852 63.395 61.300 0.404 0.000 1.374 150 I CB -0.616 37.583 38.000 0.331 0.000 1.057 150 I HN 0.307 nan 8.210 nan 0.000 0.413 151 T N -0.097 114.549 114.554 0.153 0.000 2.788 151 T HA -0.150 4.199 4.350 -0.001 0.000 0.268 151 T C 1.887 176.612 174.700 0.042 0.000 1.044 151 T CA 1.912 64.065 62.100 0.089 0.000 1.139 151 T CB -0.309 68.588 68.868 0.049 0.000 0.867 151 T HN 0.382 nan 8.240 nan 0.000 0.454 152 T N 1.678 116.241 114.554 0.014 0.000 2.746 152 T HA -0.039 4.310 4.350 -0.001 0.000 0.267 152 T C 1.534 176.114 174.700 -0.199 0.000 1.039 152 T CA 0.965 62.982 62.100 -0.137 0.000 1.142 152 T CB -0.436 68.319 68.868 -0.188 0.000 0.866 152 T HN 0.254 nan 8.240 nan 0.000 0.444 153 F N 1.260 121.179 119.950 -0.052 0.000 2.146 153 F HA 0.108 4.635 4.527 -0.000 0.000 0.298 153 F C 2.586 178.287 175.800 -0.165 0.000 1.096 153 F CA 0.579 58.524 58.000 -0.091 0.000 1.275 153 F CB -0.427 38.634 39.000 0.101 0.000 1.008 153 F HN -0.028 nan 8.300 nan 0.000 0.480 154 R N -0.254 120.338 120.500 0.154 0.000 2.075 154 R HA -0.140 4.200 4.340 -0.001 0.000 0.232 154 R C 2.205 178.474 176.300 -0.052 0.000 1.126 154 R CA 2.028 58.198 56.100 0.116 0.000 0.963 154 R CB -0.369 30.012 30.300 0.135 0.000 0.858 154 R HN 0.433 nan 8.270 nan 0.000 0.435 155 T N -4.700 109.786 114.554 -0.113 0.000 3.039 155 T HA 0.161 4.510 4.350 -0.001 0.000 0.250 155 T C 1.342 175.883 174.700 -0.265 0.000 1.052 155 T CA 0.710 62.721 62.100 -0.148 0.000 1.125 155 T CB 0.600 69.421 68.868 -0.079 0.000 0.908 155 T HN 0.368 nan 8.240 nan 0.000 0.473 156 G N 1.664 110.248 108.800 -0.360 0.000 2.148 156 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.254 156 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.254 156 G C 0.273 174.952 174.900 -0.369 0.000 0.981 156 G CA 0.874 45.722 45.100 -0.421 0.000 0.670 156 G HN 1.267 nan 8.290 nan 0.000 0.528 157 T N -4.425 109.943 114.554 -0.310 0.000 2.910 157 T HA 0.586 4.936 4.350 -0.001 0.000 0.287 157 T C 0.345 174.885 174.700 -0.267 0.000 1.050 157 T CA -0.484 61.461 62.100 -0.258 0.000 1.011 157 T CB 1.371 70.190 68.868 -0.082 0.000 1.195 157 T HN 0.309 nan 8.240 nan 0.000 0.540 158 W N 0.366 121.672 121.300 0.009 0.000 3.305 158 W HA 0.260 4.919 4.660 -0.000 0.000 0.392 158 W C 0.854 177.440 176.519 0.110 0.000 1.121 158 W CA -0.597 56.787 57.345 0.066 0.000 1.909 158 W CB 0.010 29.490 29.460 0.033 0.000 1.065 158 W HN 0.729 nan 8.180 nan 0.000 0.714 159 D N 0.920 121.454 120.400 0.223 0.000 2.133 159 D HA -0.229 4.411 4.640 -0.001 0.000 0.195 159 D C 2.228 178.603 176.300 0.126 0.000 0.997 159 D CA 1.802 55.891 54.000 0.150 0.000 0.840 159 D CB -0.561 40.284 40.800 0.074 0.000 0.947 159 D HN 0.206 nan 8.370 nan 0.000 0.452 160 A N -0.535 122.351 122.820 0.111 0.000 2.121 160 A HA -0.149 4.171 4.320 -0.001 0.000 0.218 160 A C 1.261 178.731 177.584 -0.190 0.000 1.154 160 A CA 0.854 52.856 52.037 -0.058 0.000 0.679 160 A CB -0.552 18.371 19.000 -0.128 0.000 0.795 160 A HN 0.284 nan 8.150 nan 0.000 0.458 161 Y N -0.446 119.924 120.300 0.115 0.000 2.467 161 Y HA 0.276 4.825 4.550 -0.001 0.000 0.250 161 Y C 0.878 176.811 175.900 0.055 0.000 1.155 161 Y CA -0.062 58.093 58.100 0.091 0.000 1.249 161 Y CB 0.311 38.848 38.460 0.128 0.000 1.146 161 Y HN 0.135 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.497 120.400 0.162 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.348 56.287 0.102 0.000 0.838 162 K CB 0.000 32.564 32.500 0.106 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543