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 1cvk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSARM 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 0.000 175.684 176.300 -1.027 0.000 1.140 1 M CA 0.000 54.748 55.300 -0.919 0.000 0.988 1 M CB 0.000 31.747 32.600 -1.423 0.000 1.302 2 N N 2.334 120.576 118.700 -0.764 0.000 2.902 2 N HA 0.532 5.271 4.740 -0.001 0.000 0.268 2 N C -0.030 175.302 175.510 -0.297 0.000 1.450 2 N CA -0.760 52.058 53.050 -0.388 0.000 0.819 2 N CB 0.379 38.815 38.487 -0.085 0.000 1.540 2 N HN 0.622 nan 8.380 nan 0.000 0.545 3 I N -0.377 120.142 120.570 -0.084 0.000 2.208 3 I HA -0.053 4.116 4.170 -0.001 0.000 0.245 3 I C 1.188 177.158 176.117 -0.245 0.000 1.097 3 I CA 1.453 62.652 61.300 -0.168 0.000 1.363 3 I CB -0.546 37.316 38.000 -0.230 0.000 1.051 3 I HN 0.609 nan 8.210 nan 0.000 0.413 4 F N 0.850 120.716 119.950 -0.140 0.000 2.134 4 F HA -0.160 4.367 4.527 -0.001 0.000 0.299 4 F C 2.512 178.353 175.800 0.069 0.000 1.097 4 F CA 1.740 59.697 58.000 -0.072 0.000 1.264 4 F CB -0.636 38.289 39.000 -0.126 0.000 1.001 4 F HN 0.130 nan 8.300 nan 0.000 0.479 5 E N -0.264 120.001 120.200 0.108 0.000 2.107 5 E HA -0.211 4.139 4.350 -0.001 0.000 0.191 5 E C 2.211 178.762 176.600 -0.080 0.000 0.982 5 E CA 0.949 57.349 56.400 -0.001 0.000 0.809 5 E CB -0.231 29.390 29.700 -0.131 0.000 0.756 5 E HN 0.423 nan 8.360 nan 0.000 0.459 6 M N 0.814 120.286 119.600 -0.213 0.000 2.059 6 M HA -0.195 4.284 4.480 -0.001 0.000 0.259 6 M C 2.198 178.434 176.300 -0.107 0.000 1.072 6 M CA 1.554 56.660 55.300 -0.324 0.000 1.117 6 M CB -0.062 32.301 32.600 -0.395 0.000 1.320 6 M HN 0.122 nan 8.290 nan 0.000 0.408 7 L N -0.232 120.943 121.223 -0.080 0.000 2.131 7 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 7 L C 2.589 179.428 176.870 -0.052 0.000 1.092 7 L CA 1.234 56.026 54.840 -0.079 0.000 0.759 7 L CB -0.562 41.371 42.059 -0.210 0.000 0.903 7 L HN 0.366 nan 8.230 nan 0.000 0.435 8 R N 0.556 121.063 120.500 0.010 0.000 2.152 8 R HA -0.127 4.212 4.340 -0.001 0.000 0.232 8 R C 1.980 178.262 176.300 -0.030 0.000 1.117 8 R CA 1.404 57.454 56.100 -0.083 0.000 0.981 8 R CB -0.295 29.995 30.300 -0.015 0.000 0.870 8 R HN 0.308 nan 8.270 nan 0.000 0.451 9 I N 0.135 120.725 120.570 0.033 0.000 2.333 9 I HA -0.166 4.003 4.170 -0.001 0.000 0.246 9 I C 1.290 177.461 176.117 0.090 0.000 1.106 9 I CA 1.124 62.472 61.300 0.079 0.000 1.411 9 I CB -0.161 37.944 38.000 0.176 0.000 1.082 9 I HN 0.157 nan 8.210 nan 0.000 0.420 10 D N 0.487 120.963 120.400 0.125 0.000 2.183 10 D HA -0.119 4.520 4.640 -0.001 0.000 0.203 10 D C 1.978 178.326 176.300 0.080 0.000 0.969 10 D CA 1.055 55.130 54.000 0.124 0.000 0.842 10 D CB 0.045 40.953 40.800 0.181 0.000 0.957 10 D HN 0.325 nan 8.370 nan 0.000 0.484 11 E N -0.166 120.058 120.200 0.040 0.000 2.389 11 E HA 0.234 4.583 4.350 -0.001 0.000 0.199 11 E C 1.341 177.949 176.600 0.013 0.000 0.978 11 E CA 0.434 56.871 56.400 0.060 0.000 0.912 11 E CB 0.930 30.666 29.700 0.060 0.000 0.907 11 E HN 0.170 nan 8.360 nan 0.000 0.494 12 G N 1.668 110.444 108.800 -0.040 0.000 2.750 12 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.228 12 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.228 12 G C -0.919 173.928 174.900 -0.088 0.000 1.367 12 G CA -0.105 44.953 45.100 -0.069 0.000 0.871 12 G HN 0.180 nan 8.290 nan 0.000 0.560 13 L N 0.013 121.183 121.223 -0.087 0.000 2.438 13 L HA 0.876 5.215 4.340 -0.001 0.000 0.270 13 L C -0.125 176.706 176.870 -0.066 0.000 0.972 13 L CA -0.692 54.111 54.840 -0.062 0.000 0.831 13 L CB 1.726 43.750 42.059 -0.057 0.000 1.273 13 L HN 0.807 nan 8.230 nan 0.000 0.405 14 R N 5.837 126.327 120.500 -0.015 0.000 2.574 14 R HA 0.462 4.801 4.340 -0.001 0.000 0.288 14 R C -0.273 176.090 176.300 0.104 0.000 1.004 14 R CA -0.684 55.411 56.100 -0.009 0.000 0.895 14 R CB 1.913 32.105 30.300 -0.180 0.000 1.191 14 R HN 0.729 nan 8.270 nan 0.000 0.444 15 L N 1.124 122.390 121.223 0.071 0.000 2.607 15 L HA 0.192 4.531 4.340 -0.001 0.000 0.228 15 L C 0.284 177.209 176.870 0.092 0.000 1.123 15 L CA 0.267 55.152 54.840 0.076 0.000 0.890 15 L CB -0.009 42.075 42.059 0.041 0.000 1.103 15 L HN 0.311 nan 8.230 nan 0.000 0.468 16 K N 0.939 121.414 120.400 0.126 0.000 2.316 16 K HA 0.429 4.748 4.320 -0.001 0.000 0.251 16 K C -0.397 176.333 176.600 0.217 0.000 0.934 16 K CA -0.580 55.784 56.287 0.129 0.000 0.802 16 K CB 1.308 33.863 32.500 0.092 0.000 1.171 16 K HN -0.106 nan 8.250 nan 0.000 0.426 17 I N 5.412 126.069 120.570 0.145 0.000 2.919 17 I HA -0.048 4.122 4.170 -0.001 0.000 0.303 17 I C -0.054 176.210 176.117 0.246 0.000 1.221 17 I CA 0.681 62.059 61.300 0.129 0.000 1.444 17 I CB -0.206 37.802 38.000 0.013 0.000 1.331 17 I HN 0.666 nan 8.210 nan 0.000 0.572 18 Y N 4.381 124.780 120.300 0.166 0.000 2.689 18 Y HA 0.644 5.193 4.550 -0.001 0.000 0.333 18 Y C -1.285 174.729 175.900 0.189 0.000 1.190 18 Y CA -1.573 56.622 58.100 0.158 0.000 1.063 18 Y CB 0.990 39.506 38.460 0.093 0.000 1.294 18 Y HN 0.251 nan 8.280 nan 0.000 0.466 19 K N 1.993 122.534 120.400 0.234 0.000 2.159 19 K HA 0.242 4.562 4.320 -0.001 0.000 0.266 19 K C -0.998 175.672 176.600 0.118 0.000 0.975 19 K CA -0.837 55.465 56.287 0.026 0.000 0.865 19 K CB 1.433 33.897 32.500 -0.059 0.000 1.087 19 K HN 0.855 nan 8.250 nan 0.000 0.446 20 D N 0.253 120.650 120.400 -0.006 0.000 2.398 20 D HA -0.073 4.567 4.640 -0.001 0.000 0.264 20 D C 1.153 177.466 176.300 0.022 0.000 1.263 20 D CA -0.215 53.841 54.000 0.094 0.000 1.037 20 D CB 0.021 40.874 40.800 0.089 0.000 1.101 20 D HN 0.568 nan 8.370 nan 0.000 0.551 21 T N -3.150 111.427 114.554 0.037 0.000 2.977 21 T HA -0.129 4.221 4.350 -0.001 0.000 0.271 21 T C 1.062 175.707 174.700 -0.092 0.000 1.105 21 T CA 0.913 63.008 62.100 -0.008 0.000 1.116 21 T CB -0.215 68.665 68.868 0.020 0.000 0.878 21 T HN 0.379 nan 8.240 nan 0.000 0.509 22 E N 0.813 120.899 120.200 -0.189 0.000 2.447 22 E HA 0.239 4.588 4.350 -0.001 0.000 0.195 22 E C 1.659 177.894 176.600 -0.610 0.000 1.028 22 E CA 0.648 56.800 56.400 -0.414 0.000 0.876 22 E CB 0.196 29.527 29.700 -0.616 0.000 0.885 22 E HN 0.731 nan 8.360 nan 0.000 0.500 23 G N 1.055 109.588 108.800 -0.444 0.000 2.134 23 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.209 23 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.209 23 G C -0.157 174.496 174.900 -0.413 0.000 0.993 23 G CA -0.135 44.737 45.100 -0.380 0.000 0.669 23 G HN 0.246 nan 8.290 nan 0.000 0.519 24 Y N -0.583 119.601 120.300 -0.192 0.000 2.352 24 Y HA 0.574 5.123 4.550 -0.001 0.000 0.326 24 Y C 0.933 176.685 175.900 -0.247 0.000 1.166 24 Y CA -1.428 56.530 58.100 -0.236 0.000 1.182 24 Y CB 0.872 39.258 38.460 -0.123 0.000 1.216 24 Y HN 0.160 nan 8.280 nan 0.000 0.474 25 Y N 1.835 122.188 120.300 0.090 0.000 2.569 25 Y HA 0.146 4.695 4.550 -0.001 0.000 0.332 25 Y C 0.408 176.225 175.900 -0.138 0.000 1.120 25 Y CA 0.240 58.308 58.100 -0.052 0.000 1.416 25 Y CB 0.443 38.888 38.460 -0.024 0.000 1.210 25 Y HN 0.538 nan 8.280 nan 0.000 0.528 26 T N 4.765 119.222 114.554 -0.160 0.000 2.883 26 T HA 0.676 5.026 4.350 -0.001 0.000 0.296 26 T C -1.263 173.195 174.700 -0.404 0.000 1.117 26 T CA -0.742 61.148 62.100 -0.350 0.000 1.006 26 T CB 2.186 70.692 68.868 -0.604 0.000 1.191 26 T HN 0.520 nan 8.240 nan 0.000 0.508 27 I N -0.367 120.153 120.570 -0.083 0.000 3.004 27 I HA 0.579 4.749 4.170 -0.001 0.000 0.305 27 I C 0.591 176.870 176.117 0.270 0.000 1.312 27 I CA 0.321 61.709 61.300 0.146 0.000 0.992 27 I CB 1.633 39.707 38.000 0.124 0.000 1.282 27 I HN 0.922 nan 8.210 nan 0.000 0.449 28 G N 4.711 113.675 108.800 0.272 0.000 2.556 28 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.283 28 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.283 28 G C -0.084 174.919 174.900 0.171 0.000 1.177 28 G CA 0.395 45.604 45.100 0.181 0.000 0.978 28 G HN 0.720 nan 8.290 nan 0.000 0.554 29 I N 2.749 123.374 120.570 0.092 0.000 2.325 29 I HA 0.486 4.655 4.170 -0.001 0.000 0.285 29 I C 1.389 177.623 176.117 0.195 0.000 1.128 29 I CA 1.018 62.292 61.300 -0.043 0.000 1.261 29 I CB 0.294 37.934 38.000 -0.600 0.000 1.529 29 I HN 1.809 nan 8.210 nan 0.000 0.557 30 G N 2.467 111.448 108.800 0.301 0.000 2.160 30 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.251 30 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.251 30 G C 0.228 175.279 174.900 0.252 0.000 1.008 30 G CA -0.061 45.254 45.100 0.359 0.000 0.724 30 G HN 0.700 nan 8.290 nan 0.000 0.514 31 H N -0.184 118.973 119.070 0.146 0.000 3.004 31 H HA 0.491 5.046 4.556 -0.001 0.000 0.267 31 H C 0.772 176.095 175.328 -0.009 0.000 1.165 31 H CA -0.710 55.370 56.048 0.054 0.000 1.450 31 H CB 0.237 30.051 29.762 0.086 0.000 1.488 31 H HN 0.372 nan 8.280 nan 0.000 0.478 32 L N 5.669 126.636 121.223 -0.426 0.000 2.513 32 L HA 0.028 4.367 4.340 -0.001 0.000 0.272 32 L C -0.115 176.576 176.870 -0.299 0.000 1.187 32 L CA 0.552 55.224 54.840 -0.279 0.000 0.895 32 L CB 0.198 42.120 42.059 -0.227 0.000 1.147 32 L HN 0.845 nan 8.230 nan 0.000 0.483 33 L N 3.128 124.290 121.223 -0.102 0.000 2.200 33 L HA 0.244 4.583 4.340 -0.001 0.000 0.200 33 L C 0.852 177.696 176.870 -0.043 0.000 1.072 33 L CA 0.656 55.478 54.840 -0.029 0.000 0.787 33 L CB -0.073 42.016 42.059 0.051 0.000 0.957 33 L HN 0.767 nan 8.230 nan 0.000 0.459 34 T N -1.954 112.587 114.554 -0.022 0.000 2.885 34 T HA 0.231 4.580 4.350 -0.001 0.000 0.322 34 T C -0.224 174.410 174.700 -0.109 0.000 1.387 34 T CA -0.598 61.475 62.100 -0.045 0.000 1.041 34 T CB 1.954 70.841 68.868 0.032 0.000 1.287 34 T HN -0.082 nan 8.240 nan 0.000 0.491 35 K N 0.977 121.231 120.400 -0.244 0.000 2.379 35 K HA 0.229 4.548 4.320 -0.001 0.000 0.194 35 K C 0.920 177.456 176.600 -0.105 0.000 1.031 35 K CA 0.007 56.016 56.287 -0.464 0.000 1.037 35 K CB 0.328 32.471 32.500 -0.594 0.000 0.824 35 K HN 0.527 nan 8.250 nan 0.000 0.516 36 S N 1.046 116.742 115.700 -0.007 0.000 2.572 36 S HA 0.124 4.594 4.470 -0.001 0.000 0.279 36 S C -1.903 172.799 174.600 0.169 0.000 1.341 36 S CA -1.238 57.003 58.200 0.069 0.000 1.043 36 S CB 0.782 64.016 63.200 0.056 0.000 0.887 36 S HN -0.093 nan 8.310 nan 0.000 0.516 37 P HA 0.114 nan 4.420 nan 0.000 0.241 37 P C 0.021 177.506 177.300 0.307 0.000 1.191 37 P CA 0.338 63.544 63.100 0.178 0.000 0.771 37 P CB 0.059 31.820 31.700 0.102 0.000 0.929 38 S N 0.102 115.948 115.700 0.242 0.000 2.438 38 S HA 0.207 4.676 4.470 -0.001 0.000 0.293 38 S C 0.993 175.616 174.600 0.038 0.000 1.141 38 S CA -0.679 57.613 58.200 0.153 0.000 1.080 38 S CB 0.239 63.480 63.200 0.068 0.000 0.978 38 S HN -0.124 nan 8.310 nan 0.000 0.479 39 L N 6.023 127.184 121.223 -0.105 0.000 2.191 39 L HA -0.009 4.330 4.340 -0.001 0.000 0.212 39 L C 1.874 178.589 176.870 -0.259 0.000 1.103 39 L CA 1.735 56.308 54.840 -0.446 0.000 0.769 39 L CB -0.519 41.360 42.059 -0.301 0.000 0.908 39 L HN 0.674 nan 8.230 nan 0.000 0.438 40 N N 0.203 118.830 118.700 -0.122 0.000 2.080 40 N HA -0.126 4.613 4.740 -0.001 0.000 0.189 40 N C 1.874 177.342 175.510 -0.070 0.000 1.036 40 N CA 1.579 54.583 53.050 -0.078 0.000 0.846 40 N CB -0.482 37.983 38.487 -0.036 0.000 1.015 40 N HN 0.486 nan 8.380 nan 0.000 0.423 41 A N 1.259 124.051 122.820 -0.047 0.000 1.940 41 A HA -0.060 4.259 4.320 -0.001 0.000 0.219 41 A C 2.384 179.941 177.584 -0.045 0.000 1.176 41 A CA 2.075 54.097 52.037 -0.026 0.000 0.631 41 A CB -0.762 18.242 19.000 0.007 0.000 0.814 41 A HN 0.355 nan 8.150 nan 0.000 0.446 42 A N -0.358 122.401 122.820 -0.103 0.000 1.873 42 A HA -0.142 4.178 4.320 -0.001 0.000 0.215 42 A C 2.113 179.634 177.584 -0.105 0.000 1.186 42 A CA 1.808 53.769 52.037 -0.126 0.000 0.616 42 A CB -0.409 18.364 19.000 -0.379 0.000 0.823 42 A HN 0.534 nan 8.150 nan 0.000 0.442 43 K N -0.346 119.975 120.400 -0.132 0.000 2.097 43 K HA -0.097 4.222 4.320 -0.001 0.000 0.205 43 K C 2.419 178.991 176.600 -0.046 0.000 1.050 43 K CA 1.330 57.566 56.287 -0.085 0.000 0.938 43 K CB -0.165 32.284 32.500 -0.084 0.000 0.718 43 K HN 0.478 nan 8.250 nan 0.000 0.442 44 S N 0.862 116.537 115.700 -0.041 0.000 2.383 44 S HA -0.130 4.339 4.470 -0.001 0.000 0.227 44 S C 1.794 176.388 174.600 -0.011 0.000 1.026 44 S CA 1.048 59.235 58.200 -0.022 0.000 0.981 44 S CB -0.062 63.126 63.200 -0.019 0.000 0.818 44 S HN 0.172 nan 8.310 nan 0.000 0.472 45 E N 0.980 121.175 120.200 -0.008 0.000 2.110 45 E HA -0.085 4.264 4.350 -0.001 0.000 0.193 45 E C 2.050 178.664 176.600 0.023 0.000 0.988 45 E CA 0.812 57.218 56.400 0.011 0.000 0.804 45 E CB -0.640 29.071 29.700 0.018 0.000 0.745 45 E HN 0.494 nan 8.360 nan 0.000 0.458 46 L N 1.827 123.058 121.223 0.014 0.000 2.017 46 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 46 L C 1.527 178.399 176.870 0.004 0.000 1.073 46 L CA 1.958 56.809 54.840 0.018 0.000 0.745 46 L CB -0.550 41.512 42.059 0.006 0.000 0.894 46 L HN -0.087 nan 8.230 nan 0.000 0.432 47 D N -0.449 119.949 120.400 -0.003 0.000 2.144 47 D HA -0.224 4.416 4.640 -0.001 0.000 0.199 47 D C 2.161 178.459 176.300 -0.002 0.000 0.984 47 D CA 1.421 55.418 54.000 -0.005 0.000 0.834 47 D CB -0.061 40.735 40.800 -0.008 0.000 0.955 47 D HN 0.442 nan 8.370 nan 0.000 0.465 48 K N 0.499 120.900 120.400 0.001 0.000 2.097 48 K HA -0.035 4.285 4.320 -0.001 0.000 0.205 48 K C 1.925 178.528 176.600 0.005 0.000 1.050 48 K CA 1.254 57.543 56.287 0.004 0.000 0.938 48 K CB -0.016 32.488 32.500 0.007 0.000 0.718 48 K HN 0.021 nan 8.250 nan 0.000 0.442 49 A N 1.054 123.879 122.820 0.008 0.000 1.898 49 A HA -0.062 4.258 4.320 -0.001 0.000 0.216 49 A C 1.971 179.538 177.584 -0.028 0.000 1.181 49 A CA 1.124 53.157 52.037 -0.007 0.000 0.620 49 A CB -0.302 18.689 19.000 -0.015 0.000 0.819 49 A HN 0.314 nan 8.150 nan 0.000 0.442 50 I N -1.429 119.128 120.570 -0.023 0.000 2.852 50 I HA 0.104 4.274 4.170 -0.001 0.000 0.264 50 I C 1.815 177.925 176.117 -0.011 0.000 1.179 50 I CA 1.342 62.630 61.300 -0.020 0.000 1.480 50 I CB -1.420 36.570 38.000 -0.015 0.000 1.111 50 I HN 0.533 nan 8.210 nan 0.000 0.441 51 G N 2.622 111.417 108.800 -0.007 0.000 2.142 51 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.225 51 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.225 51 G C 0.351 175.248 174.900 -0.004 0.000 1.015 51 G CA 0.417 45.514 45.100 -0.005 0.000 0.716 51 G HN 0.600 nan 8.290 nan 0.000 0.508 52 R N -1.928 118.569 120.500 -0.004 0.000 2.733 52 R HA 0.502 4.841 4.340 -0.001 0.000 0.272 52 R C -0.870 175.428 176.300 -0.004 0.000 1.029 52 R CA -0.844 55.254 56.100 -0.003 0.000 0.888 52 R CB 0.298 30.596 30.300 -0.002 0.000 1.251 52 R HN 0.065 nan 8.270 nan 0.000 0.464 53 N N 0.294 118.992 118.700 -0.004 0.000 2.415 53 N HA 0.033 4.772 4.740 -0.001 0.000 0.250 53 N C 0.581 176.088 175.510 -0.004 0.000 1.127 53 N CA 0.054 53.101 53.050 -0.005 0.000 0.945 53 N CB 1.026 39.511 38.487 -0.005 0.000 1.196 53 N HN 0.667 nan 8.380 nan 0.000 0.499 54 T N 0.397 114.948 114.554 -0.005 0.000 3.051 54 T HA 0.043 4.392 4.350 -0.001 0.000 0.255 54 T C 0.891 175.589 174.700 -0.003 0.000 1.085 54 T CA -0.032 62.066 62.100 -0.002 0.000 1.109 54 T CB -0.094 68.774 68.868 -0.001 0.000 0.921 54 T HN 0.588 nan 8.240 nan 0.000 0.488 55 N N 0.917 119.612 118.700 -0.009 0.000 2.747 55 N HA -0.162 4.577 4.740 -0.001 0.000 0.249 55 N C 0.981 176.485 175.510 -0.010 0.000 1.107 55 N CA 1.421 54.465 53.050 -0.010 0.000 0.707 55 N CB -1.586 36.897 38.487 -0.005 0.000 1.054 55 N HN 1.109 nan 8.380 nan 0.000 0.555 56 G N -2.978 105.814 108.800 -0.013 0.000 2.184 56 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.264 56 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.264 56 G C -0.033 174.877 174.900 0.016 0.000 0.975 56 G CA 0.515 45.610 45.100 -0.009 0.000 0.642 56 G HN 0.910 nan 8.290 nan 0.000 0.536 57 V N 1.628 121.551 119.914 0.016 0.000 2.735 57 V HA 0.808 4.928 4.120 -0.001 0.000 0.310 57 V C 0.423 176.531 176.094 0.024 0.000 1.061 57 V CA -0.386 61.930 62.300 0.026 0.000 0.913 57 V CB 1.930 33.766 31.823 0.022 0.000 1.005 57 V HN 0.747 nan 8.190 nan 0.000 0.428 58 I N 0.595 121.184 120.570 0.031 0.000 3.145 58 I HA 0.887 5.056 4.170 -0.001 0.000 0.313 58 I C 0.191 176.323 176.117 0.025 0.000 1.122 58 I CA -0.644 60.671 61.300 0.025 0.000 0.987 58 I CB 2.494 40.510 38.000 0.027 0.000 1.236 58 I HN 0.658 nan 8.210 nan 0.000 0.453 59 T N -1.166 113.400 114.554 0.020 0.000 2.862 59 T HA 0.317 4.666 4.350 -0.001 0.000 0.276 59 T C 0.784 175.498 174.700 0.024 0.000 0.974 59 T CA -0.440 61.672 62.100 0.019 0.000 0.966 59 T CB 1.712 70.588 68.868 0.013 0.000 1.072 59 T HN 0.897 nan 8.240 nan 0.000 0.538 60 K N 0.039 120.451 120.400 0.021 0.000 2.032 60 K HA -0.174 4.146 4.320 -0.001 0.000 0.209 60 K C 1.522 178.142 176.600 0.032 0.000 1.048 60 K CA 1.927 58.228 56.287 0.024 0.000 0.927 60 K CB -0.379 32.131 32.500 0.017 0.000 0.712 60 K HN 0.604 nan 8.250 nan 0.000 0.441 61 D N 0.666 121.082 120.400 0.025 0.000 2.117 61 D HA -0.148 4.492 4.640 -0.001 0.000 0.197 61 D C 1.709 178.030 176.300 0.034 0.000 0.987 61 D CA 1.174 55.190 54.000 0.027 0.000 0.829 61 D CB -0.048 40.761 40.800 0.016 0.000 0.961 61 D HN 0.358 nan 8.370 nan 0.000 0.460 62 E N 0.208 120.424 120.200 0.027 0.000 2.077 62 E HA -0.120 4.229 4.350 -0.001 0.000 0.193 62 E C 2.072 178.692 176.600 0.033 0.000 0.989 62 E CA 0.982 57.395 56.400 0.021 0.000 0.800 62 E CB -0.035 29.673 29.700 0.013 0.000 0.746 62 E HN 0.206 nan 8.360 nan 0.000 0.452 63 A N 1.052 123.901 122.820 0.048 0.000 1.933 63 A HA -0.233 4.086 4.320 -0.001 0.000 0.218 63 A C 1.886 179.548 177.584 0.129 0.000 1.175 63 A CA 1.481 53.560 52.037 0.070 0.000 0.628 63 A CB -0.336 18.700 19.000 0.061 0.000 0.814 63 A HN 0.158 nan 8.150 nan 0.000 0.444 64 E N -0.757 119.521 120.200 0.130 0.000 2.152 64 E HA -0.138 4.212 4.350 -0.001 0.000 0.192 64 E C 2.025 178.747 176.600 0.204 0.000 0.983 64 E CA 1.106 57.633 56.400 0.211 0.000 0.818 64 E CB -0.033 29.751 29.700 0.140 0.000 0.758 64 E HN 0.656 nan 8.360 nan 0.000 0.467 65 K N 0.850 121.320 120.400 0.116 0.000 2.057 65 K HA -0.120 4.199 4.320 -0.001 0.000 0.206 65 K C 2.000 178.662 176.600 0.103 0.000 1.050 65 K CA 0.876 57.214 56.287 0.084 0.000 0.935 65 K CB 0.002 32.526 32.500 0.039 0.000 0.715 65 K HN 0.066 nan 8.250 nan 0.000 0.439 66 L N 0.174 121.446 121.223 0.082 0.000 2.046 66 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 66 L C 2.371 179.395 176.870 0.257 0.000 1.077 66 L CA 1.442 56.303 54.840 0.034 0.000 0.747 66 L CB -0.483 41.478 42.059 -0.163 0.000 0.896 66 L HN 0.284 nan 8.230 nan 0.000 0.432 67 F N 1.018 121.064 119.950 0.160 0.000 2.095 67 F HA -0.289 4.238 4.527 -0.001 0.000 0.298 67 F C 2.499 178.485 175.800 0.310 0.000 1.104 67 F CA 1.298 59.462 58.000 0.274 0.000 1.232 67 F CB -0.019 39.129 39.000 0.247 0.000 0.987 67 F HN 0.174 nan 8.300 nan 0.000 0.475 68 N N 0.667 119.509 118.700 0.236 0.000 2.104 68 N HA -0.226 4.513 4.740 -0.001 0.000 0.190 68 N C 1.671 177.262 175.510 0.135 0.000 1.024 68 N CA 1.697 54.845 53.050 0.163 0.000 0.853 68 N CB -0.610 37.934 38.487 0.094 0.000 1.008 68 N HN 0.526 nan 8.380 nan 0.000 0.424 69 Q N 0.299 120.179 119.800 0.134 0.000 2.084 69 Q HA -0.107 4.233 4.340 -0.001 0.000 0.202 69 Q C 1.145 177.220 176.000 0.125 0.000 0.978 69 Q CA 1.177 57.043 55.803 0.106 0.000 0.844 69 Q CB -0.022 28.767 28.738 0.086 0.000 0.898 69 Q HN 0.362 nan 8.270 nan 0.000 0.426 70 D N -0.117 120.404 120.400 0.203 0.000 2.144 70 D HA -0.111 4.529 4.640 -0.001 0.000 0.200 70 D C 1.963 178.397 176.300 0.223 0.000 0.978 70 D CA 0.898 55.031 54.000 0.222 0.000 0.833 70 D CB -0.045 40.946 40.800 0.319 0.000 0.961 70 D HN 0.071 nan 8.370 nan 0.000 0.470 71 V N 1.025 121.032 119.914 0.155 0.000 2.323 71 V HA -0.206 3.914 4.120 -0.001 0.000 0.244 71 V C 2.152 178.238 176.094 -0.013 0.000 1.041 71 V CA 1.671 63.956 62.300 -0.025 0.000 1.025 71 V CB -0.469 31.032 31.823 -0.537 0.000 0.656 71 V HN 0.066 nan 8.190 nan 0.000 0.451 72 D N 0.576 120.990 120.400 0.023 0.000 2.133 72 D HA -0.194 4.445 4.640 -0.001 0.000 0.195 72 D C 2.093 178.400 176.300 0.012 0.000 0.997 72 D CA 1.724 55.739 54.000 0.026 0.000 0.840 72 D CB -0.141 40.689 40.800 0.049 0.000 0.947 72 D HN 0.373 nan 8.370 nan 0.000 0.452 73 A N 0.251 123.087 122.820 0.026 0.000 1.933 73 A HA 0.071 4.390 4.320 -0.001 0.000 0.218 73 A C 2.354 179.935 177.584 -0.006 0.000 1.175 73 A CA 2.122 54.165 52.037 0.009 0.000 0.628 73 A CB -0.991 18.019 19.000 0.016 0.000 0.814 73 A HN 0.329 nan 8.150 nan 0.000 0.444 74 A N -0.464 122.366 122.820 0.016 0.000 1.877 74 A HA 0.006 4.325 4.320 -0.001 0.000 0.216 74 A C 2.232 179.796 177.584 -0.034 0.000 1.186 74 A CA 1.782 53.828 52.037 0.015 0.000 0.620 74 A CB -1.016 18.046 19.000 0.104 0.000 0.822 74 A HN 0.389 nan 8.150 nan 0.000 0.443 75 V N -0.016 119.867 119.914 -0.051 0.000 2.287 75 V HA -0.299 3.820 4.120 -0.001 0.000 0.248 75 V C 2.639 178.636 176.094 -0.160 0.000 1.053 75 V CA 2.381 64.603 62.300 -0.129 0.000 1.027 75 V CB -0.865 30.905 31.823 -0.089 0.000 0.646 75 V HN 0.521 nan 8.190 nan 0.000 0.447 76 R N 0.020 120.465 120.500 -0.092 0.000 2.105 76 R HA -0.128 4.211 4.340 -0.001 0.000 0.239 76 R C 2.465 178.716 176.300 -0.082 0.000 1.135 76 R CA 1.499 57.551 56.100 -0.080 0.000 0.967 76 R CB -0.838 29.435 30.300 -0.044 0.000 0.861 76 R HN 0.620 nan 8.270 nan 0.000 0.442 77 G N 0.938 109.697 108.800 -0.069 0.000 2.421 77 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.216 77 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.216 77 G C 1.422 176.276 174.900 -0.077 0.000 1.171 77 G CA 0.655 45.718 45.100 -0.060 0.000 0.775 77 G HN 0.182 nan 8.290 nan 0.000 0.543 78 I N 0.551 121.053 120.570 -0.113 0.000 2.208 78 I HA -0.169 4.001 4.170 -0.001 0.000 0.245 78 I C 2.593 178.614 176.117 -0.161 0.000 1.097 78 I CA 0.854 62.069 61.300 -0.141 0.000 1.363 78 I CB -0.156 37.690 38.000 -0.258 0.000 1.051 78 I HN 0.131 nan 8.210 nan 0.000 0.413 79 L N -0.227 120.873 121.223 -0.205 0.000 2.275 79 L HA -0.129 4.210 4.340 -0.001 0.000 0.215 79 L C 2.376 179.196 176.870 -0.083 0.000 1.119 79 L CA 1.010 55.751 54.840 -0.165 0.000 0.790 79 L CB -0.501 41.453 42.059 -0.175 0.000 0.919 79 L HN 0.171 nan 8.230 nan 0.000 0.443 80 R N -0.613 119.846 120.500 -0.067 0.000 2.290 80 R HA 0.078 4.418 4.340 -0.001 0.000 0.197 80 R C 0.655 176.937 176.300 -0.029 0.000 0.913 80 R CA -0.175 55.901 56.100 -0.040 0.000 1.040 80 R CB 0.125 30.404 30.300 -0.036 0.000 0.992 80 R HN 0.234 nan 8.270 nan 0.000 0.500 81 N N 0.797 119.477 118.700 -0.033 0.000 2.458 81 N HA 0.053 4.792 4.740 -0.001 0.000 0.270 81 N C 0.531 176.037 175.510 -0.007 0.000 1.102 81 N CA 0.143 53.182 53.050 -0.018 0.000 0.967 81 N CB 1.707 40.184 38.487 -0.018 0.000 1.078 81 N HN 0.033 nan 8.380 nan 0.000 0.471 82 A N 4.501 127.320 122.820 -0.002 0.000 1.972 82 A HA -0.143 4.177 4.320 -0.001 0.000 0.219 82 A C 1.842 179.433 177.584 0.012 0.000 1.169 82 A CA 1.487 53.527 52.037 0.005 0.000 0.635 82 A CB -0.021 18.982 19.000 0.004 0.000 0.810 82 A HN 0.716 nan 8.150 nan 0.000 0.446 83 K N -0.591 119.818 120.400 0.014 0.000 2.262 83 K HA 0.294 4.613 4.320 -0.001 0.000 0.200 83 K C 1.636 178.255 176.600 0.032 0.000 1.049 83 K CA 0.463 56.763 56.287 0.022 0.000 0.979 83 K CB -0.130 32.384 32.500 0.023 0.000 0.773 83 K HN 0.451 nan 8.250 nan 0.000 0.474 84 L N 0.456 121.697 121.223 0.030 0.000 2.127 84 L HA 0.008 4.348 4.340 -0.001 0.000 0.203 84 L C 2.334 179.250 176.870 0.076 0.000 1.080 84 L CA 0.841 55.710 54.840 0.048 0.000 0.768 84 L CB -0.315 41.762 42.059 0.029 0.000 0.924 84 L HN 0.101 nan 8.230 nan 0.000 0.444 85 K N 0.563 120.990 120.400 0.044 0.000 2.089 85 K HA -0.207 4.113 4.320 -0.001 0.000 0.210 85 K C -0.625 176.046 176.600 0.119 0.000 1.048 85 K CA 1.900 58.223 56.287 0.060 0.000 0.926 85 K CB -0.703 31.809 32.500 0.019 0.000 0.714 85 K HN 0.199 nan 8.250 nan 0.000 0.448 86 P HA -0.080 nan 4.420 nan 0.000 0.220 86 P C 1.355 178.714 177.300 0.098 0.000 1.152 86 P CA 0.831 63.980 63.100 0.081 0.000 0.812 86 P CB 0.071 31.801 31.700 0.050 0.000 0.792 87 V N -0.940 119.039 119.914 0.108 0.000 2.270 87 V HA -0.269 3.851 4.120 -0.001 0.000 0.245 87 V C 2.403 178.590 176.094 0.155 0.000 1.043 87 V CA 1.726 64.094 62.300 0.113 0.000 1.014 87 V CB -1.604 30.281 31.823 0.104 0.000 0.645 87 V HN -0.002 nan 8.190 nan 0.000 0.447 88 Y N 1.484 121.819 120.300 0.059 0.000 2.114 88 Y HA -0.297 4.252 4.550 -0.002 0.000 0.282 88 Y C 2.413 178.346 175.900 0.055 0.000 1.165 88 Y CA 2.222 60.358 58.100 0.060 0.000 1.148 88 Y CB -0.265 38.219 38.460 0.041 0.000 0.972 88 Y HN 0.301 nan 8.280 nan 0.000 0.504 89 D N -0.954 119.590 120.400 0.240 0.000 2.219 89 D HA -0.141 4.498 4.640 -0.001 0.000 0.205 89 D C 2.318 178.649 176.300 0.053 0.000 0.970 89 D CA 1.450 55.533 54.000 0.138 0.000 0.851 89 D CB -0.385 40.495 40.800 0.133 0.000 0.943 89 D HN 0.484 nan 8.370 nan 0.000 0.488 90 S N -0.641 115.093 115.700 0.058 0.000 2.522 90 S HA 0.022 4.491 4.470 -0.001 0.000 0.227 90 S C 0.983 175.618 174.600 0.059 0.000 0.986 90 S CA -0.061 58.171 58.200 0.052 0.000 0.929 90 S CB -0.083 63.151 63.200 0.056 0.000 0.769 90 S HN 0.084 nan 8.310 nan 0.000 0.529 91 L N 2.153 123.382 121.223 0.010 0.000 2.387 91 L HA 0.469 4.808 4.340 -0.001 0.000 0.266 91 L C 0.229 177.056 176.870 -0.070 0.000 1.059 91 L CA -1.055 53.792 54.840 0.012 0.000 0.801 91 L CB 0.851 42.887 42.059 -0.039 0.000 1.223 91 L HN 0.301 nan 8.230 nan 0.000 0.456 92 D N 0.160 120.520 120.400 -0.068 0.000 2.398 92 D HA 0.270 4.910 4.640 -0.001 0.000 0.247 92 D C 0.878 177.075 176.300 -0.172 0.000 1.227 92 D CA -0.090 53.846 54.000 -0.106 0.000 0.980 92 D CB 0.897 41.629 40.800 -0.113 0.000 1.106 92 D HN 0.536 nan 8.370 nan 0.000 0.493 93 A N 0.044 122.779 122.820 -0.142 0.000 1.933 93 A HA -0.120 4.200 4.320 -0.001 0.000 0.218 93 A C 2.143 179.612 177.584 -0.193 0.000 1.175 93 A CA 1.485 53.445 52.037 -0.129 0.000 0.628 93 A CB -1.030 17.946 19.000 -0.039 0.000 0.814 93 A HN 0.424 nan 8.150 nan 0.000 0.444 94 V N -0.048 119.680 119.914 -0.311 0.000 2.270 94 V HA -0.239 3.880 4.120 -0.001 0.000 0.245 94 V C 2.568 178.324 176.094 -0.563 0.000 1.043 94 V CA 2.134 64.080 62.300 -0.590 0.000 1.014 94 V CB -0.839 30.499 31.823 -0.809 0.000 0.645 94 V HN 0.529 nan 8.190 nan 0.000 0.447 95 R N -0.207 120.025 120.500 -0.445 0.000 2.120 95 R HA -0.119 4.220 4.340 -0.001 0.000 0.234 95 R C 2.494 178.620 176.300 -0.290 0.000 1.123 95 R CA 1.201 57.070 56.100 -0.384 0.000 0.975 95 R CB -0.369 29.802 30.300 -0.214 0.000 0.866 95 R HN 0.468 nan 8.270 nan 0.000 0.446 96 R N 0.418 120.755 120.500 -0.272 0.000 2.105 96 R HA -0.119 4.220 4.340 -0.001 0.000 0.239 96 R C 2.339 178.562 176.300 -0.128 0.000 1.135 96 R CA 1.465 57.390 56.100 -0.292 0.000 0.967 96 R CB -0.355 29.655 30.300 -0.484 0.000 0.861 96 R HN 0.226 nan 8.270 nan 0.000 0.442 97 A N 1.027 123.749 122.820 -0.163 0.000 1.933 97 A HA -0.127 4.192 4.320 -0.001 0.000 0.218 97 A C 2.342 179.826 177.584 -0.167 0.000 1.175 97 A CA 1.673 53.660 52.037 -0.085 0.000 0.628 97 A CB -0.579 18.464 19.000 0.072 0.000 0.814 97 A HN 0.414 nan 8.150 nan 0.000 0.444 98 A N -0.603 121.981 122.820 -0.393 0.000 1.902 98 A HA -0.039 4.280 4.320 -0.001 0.000 0.217 98 A C 2.139 179.514 177.584 -0.349 0.000 1.181 98 A CA 1.723 53.399 52.037 -0.603 0.000 0.623 98 A CB -0.555 17.543 19.000 -1.502 0.000 0.818 98 A HN 0.656 nan 8.150 nan 0.000 0.443 99 L N -0.205 120.945 121.223 -0.121 0.000 2.109 99 L HA -0.021 4.318 4.340 -0.001 0.000 0.207 99 L C 2.194 179.126 176.870 0.104 0.000 1.086 99 L CA 1.489 56.438 54.840 0.183 0.000 0.760 99 L CB -0.319 41.921 42.059 0.302 0.000 0.910 99 L HN 0.422 nan 8.230 nan 0.000 0.437 100 I N -0.208 120.416 120.570 0.090 0.000 2.286 100 I HA -0.306 3.864 4.170 -0.001 0.000 0.248 100 I C 2.361 178.520 176.117 0.071 0.000 1.115 100 I CA 1.280 62.629 61.300 0.083 0.000 1.392 100 I CB -0.605 37.430 38.000 0.058 0.000 1.065 100 I HN 0.457 nan 8.210 nan 0.000 0.418 101 N N 1.533 120.249 118.700 0.026 0.000 2.043 101 N HA -0.209 4.531 4.740 -0.001 0.000 0.193 101 N C 1.973 177.552 175.510 0.114 0.000 1.037 101 N CA 1.866 54.948 53.050 0.054 0.000 0.851 101 N CB -0.150 38.358 38.487 0.035 0.000 1.027 101 N HN 0.265 nan 8.380 nan 0.000 0.422 102 M N 0.086 119.706 119.600 0.032 0.000 2.108 102 M HA -0.150 4.330 4.480 -0.001 0.000 0.261 102 M C 2.222 178.480 176.300 -0.070 0.000 1.066 102 M CA 1.194 56.425 55.300 -0.117 0.000 1.107 102 M CB -0.232 32.170 32.600 -0.330 0.000 1.356 102 M HN -0.030 nan 8.290 nan 0.000 0.406 103 V N -0.315 119.599 119.914 0.000 0.000 2.427 103 V HA -0.247 3.872 4.120 -0.001 0.000 0.248 103 V C 2.089 178.233 176.094 0.084 0.000 1.051 103 V CA 1.684 63.993 62.300 0.014 0.000 1.048 103 V CB -0.787 31.048 31.823 0.020 0.000 0.666 103 V HN 0.377 nan 8.190 nan 0.000 0.456 104 F N 0.605 120.549 119.950 -0.009 0.000 2.171 104 F HA -0.209 4.317 4.527 -0.002 0.000 0.300 104 F C 2.486 178.310 175.800 0.039 0.000 1.090 104 F CA 2.233 60.248 58.000 0.024 0.000 1.293 104 F CB -0.059 38.972 39.000 0.051 0.000 1.013 104 F HN 0.129 nan 8.300 nan 0.000 0.486 105 Q N 0.012 119.992 119.800 0.300 0.000 2.123 105 Q HA -0.113 4.226 4.340 -0.001 0.000 0.196 105 Q C 1.924 177.974 176.000 0.084 0.000 0.958 105 Q CA 1.624 57.561 55.803 0.223 0.000 0.841 105 Q CB 0.011 28.912 28.738 0.272 0.000 0.915 105 Q HN 0.621 nan 8.270 nan 0.000 0.455 106 M N -2.405 117.204 119.600 0.016 0.000 2.306 106 M HA 0.396 4.875 4.480 -0.001 0.000 0.292 106 M C 0.366 176.651 176.300 -0.024 0.000 1.018 106 M CA 0.474 55.770 55.300 -0.007 0.000 1.007 106 M CB 1.386 33.959 32.600 -0.046 0.000 1.510 106 M HN 0.088 nan 8.290 nan 0.000 0.537 107 G N 1.818 110.593 108.800 -0.043 0.000 2.755 107 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.686 107 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.686 107 G C -0.122 174.755 174.900 -0.038 0.000 1.427 107 G CA 0.082 45.154 45.100 -0.047 0.000 0.873 107 G HN 0.559 nan 8.290 nan 0.000 0.580 108 E N -0.367 119.813 120.200 -0.034 0.000 2.085 108 E HA -0.161 4.188 4.350 -0.001 0.000 0.194 108 E C 2.732 179.327 176.600 -0.009 0.000 0.994 108 E CA 2.032 58.417 56.400 -0.025 0.000 0.801 108 E CB -0.107 29.578 29.700 -0.026 0.000 0.743 108 E HN 0.667 nan 8.360 nan 0.000 0.453 109 T N -0.372 114.181 114.554 -0.003 0.000 2.737 109 T HA -0.121 4.228 4.350 -0.001 0.000 0.265 109 T C 1.822 176.547 174.700 0.042 0.000 1.038 109 T CA 1.069 63.178 62.100 0.015 0.000 1.144 109 T CB -0.751 68.123 68.868 0.010 0.000 0.866 109 T HN 0.345 nan 8.240 nan 0.000 0.434 110 G N 1.601 110.426 108.800 0.041 0.000 2.553 110 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.218 110 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.218 110 G C 1.708 176.687 174.900 0.132 0.000 1.195 110 G CA 1.318 46.471 45.100 0.088 0.000 0.779 110 G HN 0.445 nan 8.290 nan 0.000 0.577 111 V N 1.701 121.610 119.914 -0.007 0.000 2.307 111 V HA -0.094 4.025 4.120 -0.001 0.000 0.245 111 V C 3.351 179.477 176.094 0.054 0.000 1.045 111 V CA 1.892 64.138 62.300 -0.089 0.000 1.024 111 V CB -1.098 30.616 31.823 -0.181 0.000 0.651 111 V HN 0.508 nan 8.190 nan 0.000 0.449 112 A N 0.814 123.661 122.820 0.046 0.000 2.042 112 A HA -0.188 4.131 4.320 -0.001 0.000 0.222 112 A C 2.217 179.860 177.584 0.098 0.000 1.167 112 A CA 1.944 54.015 52.037 0.057 0.000 0.649 112 A CB -1.053 17.965 19.000 0.031 0.000 0.809 112 A HN 0.604 nan 8.150 nan 0.000 0.457 113 G N -2.388 106.505 108.800 0.155 0.000 2.848 113 G HA2 0.183 4.143 3.960 -0.001 0.000 0.208 113 G HA3 0.183 4.143 3.960 -0.001 0.000 0.208 113 G C 0.371 175.350 174.900 0.131 0.000 1.152 113 G CA -0.134 45.043 45.100 0.129 0.000 0.789 113 G HN 0.442 nan 8.290 nan 0.000 0.531 114 F N 1.160 121.090 119.950 -0.033 0.000 2.640 114 F HA 0.241 4.767 4.527 -0.002 0.000 0.331 114 F C 1.909 177.688 175.800 -0.036 0.000 1.200 114 F CA -0.519 57.461 58.000 -0.034 0.000 1.278 114 F CB 0.649 39.613 39.000 -0.060 0.000 1.571 114 F HN -0.062 nan 8.300 nan 0.000 0.576 115 T N 0.370 114.973 114.554 0.082 0.000 2.684 115 T HA -0.198 4.152 4.350 -0.001 0.000 0.267 115 T C 2.083 176.797 174.700 0.023 0.000 1.036 115 T CA 1.715 63.840 62.100 0.041 0.000 1.148 115 T CB -0.059 68.816 68.868 0.011 0.000 0.863 115 T HN 0.389 nan 8.240 nan 0.000 0.436 116 N N 0.928 119.633 118.700 0.008 0.000 2.142 116 N HA -0.029 4.711 4.740 -0.001 0.000 0.186 116 N C 2.176 177.687 175.510 0.003 0.000 1.023 116 N CA 1.121 54.169 53.050 -0.004 0.000 0.852 116 N CB -0.548 37.928 38.487 -0.019 0.000 0.998 116 N HN 0.290 nan 8.380 nan 0.000 0.424 117 S N 1.140 116.862 115.700 0.036 0.000 2.382 117 S HA -0.022 4.448 4.470 -0.001 0.000 0.228 117 S C 2.158 176.744 174.600 -0.025 0.000 1.027 117 S CA 0.963 59.176 58.200 0.021 0.000 0.991 117 S CB -0.269 62.983 63.200 0.088 0.000 0.823 117 S HN 0.491 nan 8.310 nan 0.000 0.469 118 A N 2.002 124.824 122.820 0.004 0.000 1.902 118 A HA -0.142 4.178 4.320 -0.001 0.000 0.217 118 A C 2.100 179.670 177.584 -0.024 0.000 1.181 118 A CA 1.629 53.658 52.037 -0.013 0.000 0.623 118 A CB -0.558 18.453 19.000 0.017 0.000 0.818 118 A HN 0.446 nan 8.150 nan 0.000 0.443 119 R N -0.933 119.554 120.500 -0.022 0.000 2.092 119 R HA -0.069 4.270 4.340 -0.001 0.000 0.231 119 R C 2.094 178.353 176.300 -0.067 0.000 1.119 119 R CA 1.759 57.837 56.100 -0.037 0.000 0.970 119 R CB -0.294 29.988 30.300 -0.030 0.000 0.864 119 R HN 0.557 nan 8.270 nan 0.000 0.440 120 M N 0.338 119.895 119.600 -0.071 0.000 2.175 120 M HA -0.137 4.343 4.480 -0.001 0.000 0.264 120 M C 2.145 178.349 176.300 -0.159 0.000 1.063 120 M CA 1.429 56.664 55.300 -0.109 0.000 1.119 120 M CB -0.080 32.470 32.600 -0.082 0.000 1.377 120 M HN 0.173 nan 8.290 nan 0.000 0.415 121 L N -0.474 120.685 121.223 -0.107 0.000 2.056 121 L HA -0.222 4.118 4.340 -0.001 0.000 0.207 121 L C 2.518 179.319 176.870 -0.116 0.000 1.078 121 L CA 1.361 56.160 54.840 -0.068 0.000 0.749 121 L CB -0.645 41.412 42.059 -0.004 0.000 0.901 121 L HN 0.349 nan 8.230 nan 0.000 0.433 122 Q N -0.278 119.477 119.800 -0.075 0.000 2.170 122 Q HA -0.237 4.102 4.340 -0.001 0.000 0.203 122 Q C 1.960 177.880 176.000 -0.133 0.000 0.976 122 Q CA 1.335 57.101 55.803 -0.063 0.000 0.858 122 Q CB 0.034 28.752 28.738 -0.032 0.000 0.907 122 Q HN 0.571 nan 8.270 nan 0.000 0.433 123 Q N -0.018 119.670 119.800 -0.186 0.000 2.444 123 Q HA 0.013 4.352 4.340 -0.001 0.000 0.206 123 Q C -0.428 175.350 176.000 -0.369 0.000 0.948 123 Q CA 0.146 55.820 55.803 -0.215 0.000 0.946 123 Q CB 0.386 29.020 28.738 -0.174 0.000 1.027 123 Q HN 0.161 nan 8.270 nan 0.000 0.513 124 K N 0.359 120.378 120.400 -0.635 0.000 3.129 124 K HA -0.194 4.125 4.320 -0.001 0.000 0.273 124 K C -0.755 175.082 176.600 -1.270 0.000 1.123 124 K CA 0.531 56.024 56.287 -1.324 0.000 0.800 124 K CB -1.439 30.550 32.500 -0.852 0.000 1.238 124 K HN 0.260 nan 8.250 nan 0.000 0.492 125 R N 0.426 120.466 120.500 -0.767 0.000 2.825 125 R HA 0.106 4.446 4.340 -0.001 0.000 0.261 125 R C 0.690 176.828 176.300 -0.270 0.000 1.341 125 R CA -0.381 55.453 56.100 -0.443 0.000 1.353 125 R CB -0.187 29.972 30.300 -0.234 0.000 1.191 125 R HN 0.280 nan 8.270 nan 0.000 0.590 126 W N 0.853 122.151 121.300 -0.003 0.000 2.335 126 W HA -0.173 4.487 4.660 0.000 0.000 0.311 126 W C 1.163 177.690 176.519 0.013 0.000 1.213 126 W CA 0.517 57.868 57.345 0.010 0.000 1.274 126 W CB -0.123 29.354 29.460 0.029 0.000 1.148 126 W HN 0.381 nan 8.180 nan 0.000 0.498 127 D N 0.354 120.877 120.400 0.206 0.000 2.117 127 D HA -0.150 4.490 4.640 -0.001 0.000 0.198 127 D C 1.820 178.165 176.300 0.075 0.000 0.982 127 D CA 1.583 55.658 54.000 0.125 0.000 0.828 127 D CB -0.479 40.373 40.800 0.086 0.000 0.967 127 D HN 0.275 nan 8.370 nan 0.000 0.464 128 E N 0.482 120.704 120.200 0.038 0.000 2.077 128 E HA -0.117 4.232 4.350 -0.001 0.000 0.193 128 E C 2.102 178.712 176.600 0.018 0.000 0.989 128 E CA 1.090 57.496 56.400 0.009 0.000 0.800 128 E CB -0.107 29.578 29.700 -0.025 0.000 0.746 128 E HN 0.214 nan 8.360 nan 0.000 0.452 129 A N 1.446 124.283 122.820 0.028 0.000 1.933 129 A HA -0.135 4.185 4.320 -0.001 0.000 0.218 129 A C 2.391 180.008 177.584 0.055 0.000 1.175 129 A CA 1.706 53.758 52.037 0.024 0.000 0.628 129 A CB -0.692 18.319 19.000 0.018 0.000 0.814 129 A HN 0.296 nan 8.150 nan 0.000 0.444 130 A N -0.690 122.188 122.820 0.097 0.000 1.933 130 A HA 0.022 4.341 4.320 -0.001 0.000 0.218 130 A C 2.244 179.859 177.584 0.053 0.000 1.175 130 A CA 1.727 53.832 52.037 0.113 0.000 0.628 130 A CB -0.854 18.228 19.000 0.137 0.000 0.814 130 A HN 0.355 nan 8.150 nan 0.000 0.444 131 V N 1.020 120.950 119.914 0.027 0.000 2.261 131 V HA -0.265 3.855 4.120 -0.001 0.000 0.246 131 V C 2.524 178.605 176.094 -0.022 0.000 1.047 131 V CA 2.166 64.456 62.300 -0.016 0.000 1.015 131 V CB -0.859 30.957 31.823 -0.011 0.000 0.642 131 V HN 0.751 nan 8.190 nan 0.000 0.446 132 N N 0.103 118.808 118.700 0.008 0.000 2.166 132 N HA -0.152 4.588 4.740 -0.001 0.000 0.186 132 N C 1.891 177.447 175.510 0.077 0.000 1.019 132 N CA 1.436 54.498 53.050 0.019 0.000 0.856 132 N CB -0.103 38.398 38.487 0.023 0.000 0.993 132 N HN 0.427 nan 8.380 nan 0.000 0.426 133 L N 0.789 122.095 121.223 0.138 0.000 2.131 133 L HA -0.125 4.214 4.340 -0.001 0.000 0.210 133 L C 2.482 179.523 176.870 0.284 0.000 1.092 133 L CA 1.100 56.137 54.840 0.329 0.000 0.759 133 L CB -0.349 41.942 42.059 0.387 0.000 0.903 133 L HN 0.181 nan 8.230 nan 0.000 0.435 134 A N -0.606 122.194 122.820 -0.033 0.000 2.121 134 A HA -0.103 4.216 4.320 -0.001 0.000 0.218 134 A C 1.265 178.654 177.584 -0.324 0.000 1.154 134 A CA 0.794 52.526 52.037 -0.508 0.000 0.679 134 A CB -0.220 18.296 19.000 -0.807 0.000 0.795 134 A HN 0.253 nan 8.150 nan 0.000 0.458 135 K N 1.836 122.186 120.400 -0.084 0.000 2.333 135 K HA 0.265 4.584 4.320 -0.001 0.000 0.241 135 K C -0.721 175.909 176.600 0.049 0.000 1.193 135 K CA 0.209 56.481 56.287 -0.024 0.000 1.142 135 K CB -0.087 32.394 32.500 -0.032 0.000 1.731 135 K HN 0.500 nan 8.250 nan 0.000 0.344 136 S N -0.812 114.977 115.700 0.150 0.000 2.547 136 S HA 0.272 4.741 4.470 -0.001 0.000 0.270 136 S C 0.569 175.330 174.600 0.268 0.000 1.150 136 S CA -1.151 57.168 58.200 0.198 0.000 0.850 136 S CB 2.068 65.519 63.200 0.418 0.000 1.118 136 S HN 0.531 nan 8.310 nan 0.000 0.461 137 R N -0.028 120.606 120.500 0.223 0.000 2.103 137 R HA -0.156 4.183 4.340 -0.001 0.000 0.242 137 R C 1.892 178.380 176.300 0.312 0.000 1.142 137 R CA 2.315 58.547 56.100 0.221 0.000 0.960 137 R CB -0.530 29.878 30.300 0.180 0.000 0.858 137 R HN 0.793 nan 8.270 nan 0.000 0.439 138 W N 0.634 122.072 121.300 0.231 0.000 2.290 138 W HA -0.339 4.321 4.660 0.000 0.000 0.323 138 W C 1.912 178.568 176.519 0.229 0.000 1.260 138 W CA 2.115 59.610 57.345 0.249 0.000 1.266 138 W CB -1.097 28.583 29.460 0.366 0.000 1.149 138 W HN 0.244 nan 8.180 nan 0.000 0.482 139 Y N 1.431 121.732 120.300 0.002 0.000 2.200 139 Y HA -0.204 4.346 4.550 -0.001 0.000 0.290 139 Y C 2.224 178.037 175.900 -0.144 0.000 1.137 139 Y CA 2.692 60.621 58.100 -0.285 0.000 1.163 139 Y CB -0.964 37.438 38.460 -0.098 0.000 0.988 139 Y HN 0.042 nan 8.280 nan 0.000 0.518 140 N N -0.581 118.190 118.700 0.119 0.000 2.188 140 N HA -0.179 4.560 4.740 -0.001 0.000 0.184 140 N C 1.662 177.132 175.510 -0.066 0.000 1.018 140 N CA 1.421 54.484 53.050 0.022 0.000 0.858 140 N CB -0.064 38.488 38.487 0.110 0.000 0.989 140 N HN 0.362 nan 8.380 nan 0.000 0.426 141 Q N -0.516 119.267 119.800 -0.028 0.000 2.163 141 Q HA 0.048 4.387 4.340 -0.001 0.000 0.198 141 Q C 0.494 176.442 176.000 -0.087 0.000 0.954 141 Q CA 1.099 56.884 55.803 -0.030 0.000 0.851 141 Q CB -0.025 28.736 28.738 0.040 0.000 0.928 141 Q HN 0.432 nan 8.270 nan 0.000 0.459 142 T N -1.605 112.854 114.554 -0.159 0.000 3.504 142 T HA 0.275 4.625 4.350 -0.001 0.000 0.286 142 T C -2.262 172.212 174.700 -0.377 0.000 1.530 142 T CA -1.535 60.448 62.100 -0.194 0.000 1.652 142 T CB 1.259 70.075 68.868 -0.088 0.000 0.895 142 T HN -0.096 nan 8.240 nan 0.000 0.674 143 P HA -0.130 nan 4.420 nan 0.000 0.215 143 P C 1.225 178.245 177.300 -0.467 0.000 1.153 143 P CA 1.197 63.889 63.100 -0.680 0.000 0.853 143 P CB 0.222 31.574 31.700 -0.580 0.000 0.788 144 N N -0.288 118.241 118.700 -0.285 0.000 2.142 144 N HA -0.124 4.615 4.740 -0.001 0.000 0.186 144 N C 2.052 177.458 175.510 -0.173 0.000 1.023 144 N CA 0.915 53.846 53.050 -0.198 0.000 0.852 144 N CB -0.684 37.720 38.487 -0.139 0.000 0.998 144 N HN 0.209 nan 8.380 nan 0.000 0.424 145 R N 0.981 121.391 120.500 -0.149 0.000 2.075 145 R HA 0.023 4.362 4.340 -0.001 0.000 0.232 145 R C 2.052 178.296 176.300 -0.093 0.000 1.126 145 R CA 1.328 57.388 56.100 -0.066 0.000 0.963 145 R CB -0.217 30.097 30.300 0.024 0.000 0.858 145 R HN 0.127 nan 8.270 nan 0.000 0.435 146 A N 1.541 124.163 122.820 -0.331 0.000 1.908 146 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 146 A C 1.997 179.453 177.584 -0.214 0.000 1.181 146 A CA 1.792 53.458 52.037 -0.618 0.000 0.627 146 A CB -0.409 17.825 19.000 -1.277 0.000 0.818 146 A HN 0.398 nan 8.150 nan 0.000 0.445 147 K N -0.657 119.660 120.400 -0.139 0.000 2.103 147 K HA -0.143 4.176 4.320 -0.001 0.000 0.207 147 K C 2.286 178.890 176.600 0.007 0.000 1.048 147 K CA 1.423 57.715 56.287 0.009 0.000 0.930 147 K CB -0.215 32.273 32.500 -0.021 0.000 0.716 147 K HN 0.411 nan 8.250 nan 0.000 0.444 148 R N 0.565 121.029 120.500 -0.060 0.000 2.081 148 R HA -0.113 4.227 4.340 -0.001 0.000 0.235 148 R C 2.352 178.716 176.300 0.106 0.000 1.131 148 R CA 1.370 57.406 56.100 -0.107 0.000 0.960 148 R CB -0.500 29.572 30.300 -0.380 0.000 0.856 148 R HN 0.023 nan 8.270 nan 0.000 0.436 149 V N 1.371 121.409 119.914 0.208 0.000 2.295 149 V HA -0.229 3.891 4.120 -0.001 0.000 0.246 149 V C 2.270 178.536 176.094 0.287 0.000 1.049 149 V CA 1.708 64.180 62.300 0.287 0.000 1.024 149 V CB -0.385 31.728 31.823 0.484 0.000 0.648 149 V HN 0.268 nan 8.190 nan 0.000 0.447 150 I N -0.016 120.773 120.570 0.366 0.000 2.226 150 I HA -0.227 3.942 4.170 -0.001 0.000 0.245 150 I C 2.521 178.788 176.117 0.250 0.000 1.100 150 I CA 1.766 63.304 61.300 0.397 0.000 1.374 150 I CB -0.621 37.557 38.000 0.297 0.000 1.057 150 I HN 0.297 nan 8.210 nan 0.000 0.413 151 T N -0.080 114.562 114.554 0.146 0.000 2.821 151 T HA -0.146 4.203 4.350 -0.001 0.000 0.267 151 T C 1.901 176.623 174.700 0.036 0.000 1.046 151 T CA 1.875 64.024 62.100 0.081 0.000 1.139 151 T CB -0.271 68.623 68.868 0.044 0.000 0.871 151 T HN 0.371 nan 8.240 nan 0.000 0.454 152 T N 1.369 115.934 114.554 0.018 0.000 2.788 152 T HA 0.003 4.352 4.350 -0.001 0.000 0.268 152 T C 1.559 176.133 174.700 -0.210 0.000 1.044 152 T CA 1.032 63.049 62.100 -0.138 0.000 1.139 152 T CB -0.469 68.292 68.868 -0.178 0.000 0.867 152 T HN 0.399 nan 8.240 nan 0.000 0.454 153 F N 0.777 120.673 119.950 -0.089 0.000 2.206 153 F HA 0.076 4.602 4.527 -0.001 0.000 0.298 153 F C 2.765 178.444 175.800 -0.202 0.000 1.090 153 F CA 0.573 58.489 58.000 -0.139 0.000 1.323 153 F CB -0.039 38.986 39.000 0.041 0.000 1.028 153 F HN -0.056 nan 8.300 nan 0.000 0.492 154 R N 0.186 120.763 120.500 0.128 0.000 2.066 154 R HA -0.154 4.186 4.340 -0.001 0.000 0.232 154 R C 2.289 178.526 176.300 -0.105 0.000 1.131 154 R CA 2.087 58.236 56.100 0.080 0.000 0.955 154 R CB -0.443 29.922 30.300 0.109 0.000 0.851 154 R HN 0.344 nan 8.270 nan 0.000 0.432 155 T N -4.316 110.152 114.554 -0.143 0.000 3.031 155 T HA 0.162 4.512 4.350 -0.001 0.000 0.254 155 T C 1.385 175.903 174.700 -0.303 0.000 1.060 155 T CA 0.742 62.735 62.100 -0.179 0.000 1.135 155 T CB 0.450 69.258 68.868 -0.101 0.000 0.896 155 T HN 0.417 nan 8.240 nan 0.000 0.472 156 G N 1.531 110.095 108.800 -0.393 0.000 2.143 156 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.249 156 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.249 156 G C 0.281 174.941 174.900 -0.400 0.000 0.981 156 G CA 0.822 45.651 45.100 -0.451 0.000 0.665 156 G HN 1.243 nan 8.290 nan 0.000 0.528 157 T N -4.427 109.925 114.554 -0.337 0.000 2.883 157 T HA 0.598 4.948 4.350 -0.001 0.000 0.284 157 T C 0.337 174.861 174.700 -0.293 0.000 1.041 157 T CA -0.434 61.491 62.100 -0.291 0.000 1.007 157 T CB 1.391 70.199 68.868 -0.100 0.000 1.220 157 T HN 0.311 nan 8.240 nan 0.000 0.552 158 W N 0.194 121.493 121.300 -0.003 0.000 3.223 158 W HA 0.266 4.925 4.660 -0.000 0.000 0.389 158 W C 0.842 177.424 176.519 0.105 0.000 1.118 158 W CA -0.607 56.770 57.345 0.053 0.000 1.902 158 W CB 0.163 29.631 29.460 0.014 0.000 1.094 158 W HN 0.713 nan 8.180 nan 0.000 0.666 159 D N 0.839 121.373 120.400 0.224 0.000 2.190 159 D HA -0.208 4.431 4.640 -0.001 0.000 0.200 159 D C 2.187 178.565 176.300 0.130 0.000 0.992 159 D CA 1.620 55.712 54.000 0.154 0.000 0.854 159 D CB -0.439 40.405 40.800 0.074 0.000 0.936 159 D HN 0.214 nan 8.370 nan 0.000 0.462 160 A N -0.525 122.369 122.820 0.123 0.000 2.168 160 A HA -0.110 4.209 4.320 -0.001 0.000 0.215 160 A C 1.248 178.732 177.584 -0.166 0.000 1.152 160 A CA 0.583 52.592 52.037 -0.046 0.000 0.716 160 A CB -0.540 18.398 19.000 -0.104 0.000 0.794 160 A HN 0.277 nan 8.150 nan 0.000 0.465 161 Y N 0.333 120.698 120.300 0.107 0.000 2.485 161 Y HA 0.186 4.735 4.550 -0.001 0.000 0.260 161 Y C 0.805 176.734 175.900 0.049 0.000 1.173 161 Y CA -0.120 58.032 58.100 0.086 0.000 1.252 161 Y CB 0.273 38.804 38.460 0.118 0.000 1.123 161 Y HN 0.206 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.484 120.400 0.140 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.338 56.287 0.086 0.000 0.838 162 K CB 0.000 32.551 32.500 0.086 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543