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 3c8s_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRECALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 0.000 175.793 176.300 -0.845 0.000 1.140 1 M CA 0.000 54.749 55.300 -0.918 0.000 0.988 1 M CB 0.000 31.569 32.600 -1.718 0.000 1.302 2 N N 2.273 120.585 118.700 -0.645 0.000 3.039 2 N HA 0.484 5.223 4.740 -0.002 0.000 0.257 2 N C -0.131 175.250 175.510 -0.215 0.000 1.497 2 N CA -0.823 52.070 53.050 -0.263 0.000 0.861 2 N CB 0.369 38.831 38.487 -0.041 0.000 1.479 2 N HN 0.589 nan 8.380 nan 0.000 0.547 3 I N -0.362 120.153 120.570 -0.093 0.000 2.335 3 I HA -0.003 4.165 4.170 -0.002 0.000 0.251 3 I C 1.040 176.990 176.117 -0.279 0.000 1.129 3 I CA 1.382 62.561 61.300 -0.202 0.000 1.402 3 I CB -0.505 37.308 38.000 -0.312 0.000 1.069 3 I HN 0.607 nan 8.210 nan 0.000 0.424 4 F N 0.797 120.693 119.950 -0.090 0.000 2.113 4 F HA -0.137 4.389 4.527 -0.001 0.000 0.297 4 F C 2.519 178.374 175.800 0.092 0.000 1.103 4 F CA 1.711 59.718 58.000 0.012 0.000 1.248 4 F CB -0.672 38.320 39.000 -0.015 0.000 0.999 4 F HN 0.069 nan 8.300 nan 0.000 0.475 5 E N -0.061 120.220 120.200 0.135 0.000 2.077 5 E HA -0.262 4.087 4.350 -0.002 0.000 0.193 5 E C 2.215 178.770 176.600 -0.074 0.000 0.989 5 E CA 1.315 57.714 56.400 -0.000 0.000 0.800 5 E CB -0.268 29.349 29.700 -0.139 0.000 0.746 5 E HN 0.410 nan 8.360 nan 0.000 0.452 6 M N 0.662 120.143 119.600 -0.198 0.000 2.086 6 M HA -0.182 4.297 4.480 -0.002 0.000 0.261 6 M C 2.087 178.332 176.300 -0.091 0.000 1.067 6 M CA 1.508 56.633 55.300 -0.292 0.000 1.116 6 M CB 0.001 32.390 32.600 -0.352 0.000 1.348 6 M HN 0.124 nan 8.290 nan 0.000 0.407 7 L N -0.282 120.909 121.223 -0.052 0.000 2.201 7 L HA -0.170 4.168 4.340 -0.002 0.000 0.212 7 L C 2.595 179.441 176.870 -0.041 0.000 1.105 7 L CA 0.859 55.667 54.840 -0.053 0.000 0.775 7 L CB -0.562 41.418 42.059 -0.131 0.000 0.913 7 L HN 0.335 nan 8.230 nan 0.000 0.440 8 R N 0.865 121.368 120.500 0.005 0.000 2.092 8 R HA -0.124 4.215 4.340 -0.002 0.000 0.231 8 R C 1.987 178.261 176.300 -0.043 0.000 1.119 8 R CA 1.521 57.557 56.100 -0.106 0.000 0.970 8 R CB -0.441 29.842 30.300 -0.028 0.000 0.864 8 R HN 0.254 nan 8.270 nan 0.000 0.440 9 I N 0.486 121.072 120.570 0.027 0.000 2.163 9 I HA -0.238 3.931 4.170 -0.002 0.000 0.240 9 I C 1.436 177.606 176.117 0.088 0.000 1.081 9 I CA 1.602 62.949 61.300 0.077 0.000 1.353 9 I CB -0.278 37.832 38.000 0.184 0.000 1.054 9 I HN 0.184 nan 8.210 nan 0.000 0.407 10 D N 0.338 120.818 120.400 0.132 0.000 2.219 10 D HA -0.130 4.509 4.640 -0.002 0.000 0.205 10 D C 2.003 178.355 176.300 0.087 0.000 0.970 10 D CA 1.024 55.102 54.000 0.130 0.000 0.851 10 D CB -0.033 40.878 40.800 0.185 0.000 0.943 10 D HN 0.370 nan 8.370 nan 0.000 0.488 11 E N -0.080 120.148 120.200 0.047 0.000 2.340 11 E HA 0.210 4.558 4.350 -0.002 0.000 0.198 11 E C 1.357 177.965 176.600 0.013 0.000 0.961 11 E CA 0.420 56.861 56.400 0.068 0.000 0.905 11 E CB 0.723 30.463 29.700 0.067 0.000 0.884 11 E HN 0.173 nan 8.360 nan 0.000 0.491 12 G N 1.694 110.469 108.800 -0.042 0.000 2.804 12 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.230 12 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.230 12 G C -0.822 174.015 174.900 -0.105 0.000 1.386 12 G CA -0.036 45.018 45.100 -0.076 0.000 0.875 12 G HN 0.194 nan 8.290 nan 0.000 0.557 13 L N 0.158 121.315 121.223 -0.110 0.000 2.406 13 L HA 0.862 5.201 4.340 -0.002 0.000 0.272 13 L C -0.190 176.620 176.870 -0.101 0.000 0.980 13 L CA -0.766 54.019 54.840 -0.093 0.000 0.831 13 L CB 1.669 43.679 42.059 -0.081 0.000 1.253 13 L HN 0.777 nan 8.230 nan 0.000 0.406 14 R N 5.900 126.357 120.500 -0.073 0.000 2.575 14 R HA 0.444 4.783 4.340 -0.002 0.000 0.293 14 R C -0.110 176.225 176.300 0.060 0.000 0.983 14 R CA -0.636 55.423 56.100 -0.068 0.000 0.887 14 R CB 1.862 32.015 30.300 -0.244 0.000 1.184 14 R HN 0.775 nan 8.270 nan 0.000 0.445 15 L N 1.457 122.707 121.223 0.045 0.000 2.592 15 L HA 0.101 4.440 4.340 -0.002 0.000 0.227 15 L C 0.657 177.578 176.870 0.085 0.000 1.127 15 L CA 0.664 55.541 54.840 0.062 0.000 0.884 15 L CB -0.153 41.926 42.059 0.033 0.000 1.065 15 L HN 0.398 nan 8.230 nan 0.000 0.457 16 K N 0.129 120.597 120.400 0.113 0.000 2.267 16 K HA 0.492 4.811 4.320 -0.002 0.000 0.246 16 K C -0.363 176.361 176.600 0.207 0.000 0.954 16 K CA -0.910 55.450 56.287 0.121 0.000 0.824 16 K CB 2.175 34.729 32.500 0.091 0.000 1.167 16 K HN -0.180 nan 8.250 nan 0.000 0.431 17 I N 3.034 123.694 120.570 0.151 0.000 2.752 17 I HA -0.048 4.121 4.170 -0.002 0.000 0.289 17 I C -0.337 175.947 176.117 0.278 0.000 1.197 17 I CA 0.243 61.639 61.300 0.160 0.000 1.432 17 I CB -0.238 37.785 38.000 0.038 0.000 1.359 17 I HN 0.659 nan 8.210 nan 0.000 0.571 18 Y N 4.547 124.951 120.300 0.174 0.000 2.669 18 Y HA 0.655 5.204 4.550 -0.002 0.000 0.335 18 Y C -1.094 174.915 175.900 0.182 0.000 1.116 18 Y CA -1.535 56.661 58.100 0.161 0.000 1.081 18 Y CB 0.956 39.474 38.460 0.097 0.000 1.297 18 Y HN 0.251 nan 8.280 nan 0.000 0.484 19 K N 2.061 122.571 120.400 0.184 0.000 2.159 19 K HA 0.215 4.534 4.320 -0.002 0.000 0.266 19 K C -0.970 175.674 176.600 0.075 0.000 0.975 19 K CA -0.870 55.401 56.287 -0.027 0.000 0.865 19 K CB 1.146 33.590 32.500 -0.094 0.000 1.087 19 K HN 0.823 nan 8.250 nan 0.000 0.446 20 D N 0.440 120.824 120.400 -0.025 0.000 2.440 20 D HA -0.066 4.573 4.640 -0.002 0.000 0.269 20 D C 1.181 177.509 176.300 0.047 0.000 1.249 20 D CA -0.267 53.793 54.000 0.100 0.000 1.055 20 D CB 0.035 40.889 40.800 0.090 0.000 1.104 20 D HN 0.566 nan 8.370 nan 0.000 0.561 21 T N -2.900 111.697 114.554 0.071 0.000 2.897 21 T HA -0.165 4.184 4.350 -0.002 0.000 0.271 21 T C 1.039 175.704 174.700 -0.058 0.000 1.084 21 T CA 1.038 63.152 62.100 0.022 0.000 1.123 21 T CB -0.279 68.620 68.868 0.052 0.000 0.865 21 T HN 0.428 nan 8.240 nan 0.000 0.496 22 E N 0.762 120.885 120.200 -0.128 0.000 2.479 22 E HA 0.253 4.602 4.350 -0.002 0.000 0.193 22 E C 1.597 177.850 176.600 -0.579 0.000 1.049 22 E CA 0.520 56.724 56.400 -0.327 0.000 0.870 22 E CB 0.194 29.659 29.700 -0.392 0.000 0.944 22 E HN 0.753 nan 8.360 nan 0.000 0.492 23 G N 1.214 109.773 108.800 -0.402 0.000 2.157 23 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.248 23 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.248 23 G C -0.060 174.581 174.900 -0.431 0.000 0.979 23 G CA -0.015 44.856 45.100 -0.383 0.000 0.650 23 G HN 0.293 nan 8.290 nan 0.000 0.529 24 Y N -0.484 119.700 120.300 -0.194 0.000 2.299 24 Y HA 0.553 5.102 4.550 -0.002 0.000 0.326 24 Y C 1.043 176.776 175.900 -0.278 0.000 1.164 24 Y CA -1.296 56.660 58.100 -0.241 0.000 1.234 24 Y CB 0.690 39.073 38.460 -0.127 0.000 1.219 24 Y HN 0.168 nan 8.280 nan 0.000 0.497 25 Y N 1.841 122.188 120.300 0.078 0.000 2.632 25 Y HA 0.132 4.680 4.550 -0.002 0.000 0.329 25 Y C 0.488 176.304 175.900 -0.139 0.000 1.174 25 Y CA 0.422 58.490 58.100 -0.052 0.000 1.469 25 Y CB 0.499 38.950 38.460 -0.015 0.000 1.242 25 Y HN 0.565 nan 8.280 nan 0.000 0.540 26 T N 4.673 119.129 114.554 -0.163 0.000 2.841 26 T HA 0.679 5.028 4.350 -0.002 0.000 0.296 26 T C -1.314 173.159 174.700 -0.379 0.000 1.166 26 T CA -0.728 61.156 62.100 -0.361 0.000 1.007 26 T CB 2.123 70.565 68.868 -0.711 0.000 1.253 26 T HN 0.553 nan 8.240 nan 0.000 0.511 27 I N -0.625 119.924 120.570 -0.035 0.000 3.149 27 I HA 0.561 4.729 4.170 -0.002 0.000 0.310 27 I C 0.456 176.776 176.117 0.339 0.000 1.343 27 I CA 0.347 61.794 61.300 0.244 0.000 0.955 27 I CB 1.579 39.679 38.000 0.167 0.000 1.309 27 I HN 0.949 nan 8.210 nan 0.000 0.478 28 G N 3.941 112.922 108.800 0.301 0.000 2.556 28 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.283 28 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.283 28 G C -0.276 174.731 174.900 0.179 0.000 1.177 28 G CA 0.329 45.543 45.100 0.191 0.000 0.978 28 G HN 0.727 nan 8.290 nan 0.000 0.554 29 I N 2.669 123.306 120.570 0.112 0.000 2.243 29 I HA 0.498 4.667 4.170 -0.002 0.000 0.289 29 I C 1.376 177.643 176.117 0.251 0.000 1.140 29 I CA 1.149 62.435 61.300 -0.024 0.000 1.289 29 I CB 0.404 38.010 38.000 -0.656 0.000 1.498 29 I HN 1.888 nan 8.210 nan 0.000 0.561 30 G N 2.749 111.763 108.800 0.355 0.000 2.198 30 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.260 30 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.260 30 G C 0.237 175.309 174.900 0.288 0.000 1.025 30 G CA 0.004 45.345 45.100 0.402 0.000 0.769 30 G HN 0.719 nan 8.290 nan 0.000 0.507 31 H N -0.227 118.950 119.070 0.179 0.000 3.004 31 H HA 0.508 5.063 4.556 -0.002 0.000 0.267 31 H C 0.773 176.105 175.328 0.006 0.000 1.165 31 H CA -0.761 55.331 56.048 0.075 0.000 1.450 31 H CB 0.309 30.134 29.762 0.105 0.000 1.488 31 H HN 0.401 nan 8.280 nan 0.000 0.478 32 L N 5.591 126.572 121.223 -0.404 0.000 2.513 32 L HA 0.022 4.361 4.340 -0.002 0.000 0.272 32 L C -0.097 176.607 176.870 -0.276 0.000 1.187 32 L CA 0.528 55.201 54.840 -0.279 0.000 0.895 32 L CB 0.226 42.132 42.059 -0.255 0.000 1.147 32 L HN 0.868 nan 8.230 nan 0.000 0.483 33 L N 3.242 124.427 121.223 -0.064 0.000 2.200 33 L HA 0.223 4.562 4.340 -0.002 0.000 0.200 33 L C 0.907 177.770 176.870 -0.011 0.000 1.072 33 L CA 0.939 55.791 54.840 0.019 0.000 0.787 33 L CB -0.053 42.057 42.059 0.086 0.000 0.957 33 L HN 0.850 nan 8.230 nan 0.000 0.459 34 T N -2.342 112.208 114.554 -0.006 0.000 2.775 34 T HA 0.180 4.529 4.350 -0.002 0.000 0.320 34 T C -0.425 174.216 174.700 -0.098 0.000 1.597 34 T CA -0.659 61.417 62.100 -0.038 0.000 1.022 34 T CB 1.459 70.351 68.868 0.041 0.000 1.485 34 T HN -0.046 nan 8.240 nan 0.000 0.494 35 K N 0.798 121.076 120.400 -0.203 0.000 2.361 35 K HA 0.215 4.534 4.320 -0.002 0.000 0.194 35 K C 0.947 177.538 176.600 -0.016 0.000 1.032 35 K CA -0.065 56.000 56.287 -0.369 0.000 1.048 35 K CB 0.379 32.542 32.500 -0.562 0.000 0.842 35 K HN 0.488 nan 8.250 nan 0.000 0.526 36 S N 1.898 117.616 115.700 0.030 0.000 2.572 36 S HA 0.081 4.549 4.470 -0.002 0.000 0.279 36 S C -1.959 172.742 174.600 0.168 0.000 1.341 36 S CA -1.210 57.043 58.200 0.088 0.000 1.043 36 S CB 0.711 63.953 63.200 0.070 0.000 0.887 36 S HN -0.052 nan 8.310 nan 0.000 0.516 37 P HA 0.148 nan 4.420 nan 0.000 0.249 37 P C -0.256 177.203 177.300 0.265 0.000 1.229 37 P CA 0.053 63.246 63.100 0.156 0.000 0.788 37 P CB 0.116 31.867 31.700 0.085 0.000 1.072 38 S N 0.733 116.571 115.700 0.230 0.000 2.416 38 S HA 0.169 4.638 4.470 -0.002 0.000 0.287 38 S C 1.078 175.724 174.600 0.077 0.000 1.139 38 S CA -0.643 57.649 58.200 0.153 0.000 1.058 38 S CB -0.135 63.108 63.200 0.071 0.000 0.967 38 S HN -0.097 nan 8.310 nan 0.000 0.495 39 L N 6.260 127.465 121.223 -0.029 0.000 2.187 39 L HA -0.066 4.273 4.340 -0.002 0.000 0.213 39 L C 1.835 178.550 176.870 -0.258 0.000 1.100 39 L CA 1.823 56.409 54.840 -0.423 0.000 0.765 39 L CB -0.604 41.288 42.059 -0.278 0.000 0.904 39 L HN 0.685 nan 8.230 nan 0.000 0.437 40 N N -0.031 118.604 118.700 -0.107 0.000 2.171 40 N HA -0.112 4.627 4.740 -0.002 0.000 0.184 40 N C 1.852 177.324 175.510 -0.063 0.000 1.021 40 N CA 1.373 54.379 53.050 -0.074 0.000 0.854 40 N CB -0.286 38.181 38.487 -0.034 0.000 0.994 40 N HN 0.502 nan 8.380 nan 0.000 0.426 41 A N 1.630 124.428 122.820 -0.038 0.000 1.892 41 A HA -0.090 4.229 4.320 -0.002 0.000 0.218 41 A C 2.436 179.999 177.584 -0.035 0.000 1.188 41 A CA 2.163 54.191 52.037 -0.015 0.000 0.631 41 A CB -0.896 18.118 19.000 0.024 0.000 0.822 41 A HN 0.339 nan 8.150 nan 0.000 0.447 42 A N -0.717 122.051 122.820 -0.086 0.000 1.933 42 A HA -0.158 4.161 4.320 -0.002 0.000 0.218 42 A C 2.119 179.642 177.584 -0.102 0.000 1.175 42 A CA 1.895 53.868 52.037 -0.107 0.000 0.628 42 A CB -0.397 18.402 19.000 -0.335 0.000 0.814 42 A HN 0.557 nan 8.150 nan 0.000 0.444 43 K N -0.535 119.789 120.400 -0.127 0.000 2.097 43 K HA -0.083 4.236 4.320 -0.002 0.000 0.205 43 K C 2.460 179.034 176.600 -0.044 0.000 1.050 43 K CA 1.227 57.463 56.287 -0.085 0.000 0.938 43 K CB -0.137 32.311 32.500 -0.086 0.000 0.718 43 K HN 0.489 nan 8.250 nan 0.000 0.442 44 S N 0.966 116.644 115.700 -0.036 0.000 2.355 44 S HA -0.146 4.323 4.470 -0.002 0.000 0.222 44 S C 1.781 176.377 174.600 -0.007 0.000 1.031 44 S CA 1.126 59.315 58.200 -0.018 0.000 0.993 44 S CB -0.101 63.091 63.200 -0.014 0.000 0.859 44 S HN 0.179 nan 8.310 nan 0.000 0.453 45 E N 0.987 121.185 120.200 -0.002 0.000 2.085 45 E HA -0.139 4.210 4.350 -0.002 0.000 0.194 45 E C 2.068 178.683 176.600 0.026 0.000 0.994 45 E CA 1.053 57.463 56.400 0.017 0.000 0.801 45 E CB -0.723 28.993 29.700 0.026 0.000 0.743 45 E HN 0.501 nan 8.360 nan 0.000 0.453 46 L N 1.953 123.186 121.223 0.016 0.000 1.970 46 L HA -0.201 4.138 4.340 -0.002 0.000 0.212 46 L C 1.617 178.487 176.870 0.001 0.000 1.071 46 L CA 2.085 56.934 54.840 0.015 0.000 0.751 46 L CB -0.715 41.346 42.059 0.003 0.000 0.889 46 L HN -0.078 nan 8.230 nan 0.000 0.432 47 D N -0.288 120.110 120.400 -0.004 0.000 2.133 47 D HA -0.264 4.375 4.640 -0.002 0.000 0.195 47 D C 2.152 178.450 176.300 -0.003 0.000 0.997 47 D CA 1.765 55.762 54.000 -0.006 0.000 0.840 47 D CB -0.177 40.619 40.800 -0.007 0.000 0.947 47 D HN 0.466 nan 8.370 nan 0.000 0.452 48 K N 0.586 120.986 120.400 0.001 0.000 2.057 48 K HA -0.076 4.242 4.320 -0.002 0.000 0.207 48 K C 1.947 178.550 176.600 0.004 0.000 1.049 48 K CA 1.471 57.761 56.287 0.004 0.000 0.931 48 K CB -0.092 32.413 32.500 0.008 0.000 0.714 48 K HN 0.047 nan 8.250 nan 0.000 0.440 49 A N 0.870 123.694 122.820 0.006 0.000 1.930 49 A HA -0.040 4.279 4.320 -0.002 0.000 0.217 49 A C 1.986 179.554 177.584 -0.027 0.000 1.175 49 A CA 1.100 53.133 52.037 -0.007 0.000 0.627 49 A CB -0.266 18.724 19.000 -0.017 0.000 0.815 49 A HN 0.335 nan 8.150 nan 0.000 0.443 50 I N -1.746 118.809 120.570 -0.024 0.000 2.867 50 I HA 0.130 4.299 4.170 -0.002 0.000 0.265 50 I C 1.717 177.827 176.117 -0.012 0.000 1.162 50 I CA 1.447 62.733 61.300 -0.023 0.000 1.471 50 I CB -1.163 36.825 38.000 -0.019 0.000 1.123 50 I HN 0.514 nan 8.210 nan 0.000 0.440 51 G N 2.864 111.659 108.800 -0.008 0.000 2.140 51 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.211 51 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.211 51 G C 0.319 175.216 174.900 -0.004 0.000 1.013 51 G CA 0.369 45.466 45.100 -0.005 0.000 0.705 51 G HN 0.604 nan 8.290 nan 0.000 0.508 52 R N -2.164 118.333 120.500 -0.005 0.000 2.752 52 R HA 0.443 4.782 4.340 -0.002 0.000 0.277 52 R C -1.407 174.890 176.300 -0.005 0.000 1.024 52 R CA -0.946 55.151 56.100 -0.004 0.000 0.866 52 R CB -0.038 30.260 30.300 -0.003 0.000 1.278 52 R HN 0.003 nan 8.270 nan 0.000 0.473 53 N N 0.009 118.707 118.700 -0.004 0.000 2.405 53 N HA 0.206 4.945 4.740 -0.002 0.000 0.260 53 N C -0.226 175.281 175.510 -0.004 0.000 1.152 53 N CA -0.227 52.820 53.050 -0.005 0.000 0.948 53 N CB 0.793 39.278 38.487 -0.005 0.000 1.111 53 N HN 0.509 nan 8.380 nan 0.000 0.485 54 C N 1.226 120.523 119.300 -0.005 0.000 2.735 54 C HA 0.251 4.710 4.460 -0.002 0.000 0.271 54 C C 1.193 176.181 174.990 -0.003 0.000 1.281 54 C CA -0.392 58.624 59.018 -0.003 0.000 1.719 54 C CB -1.368 26.372 27.740 -0.001 0.000 2.024 54 C HN 0.941 nan 8.230 nan 0.000 0.566 55 N N 0.084 118.779 118.700 -0.009 0.000 2.747 55 N HA -0.146 4.593 4.740 -0.002 0.000 0.249 55 N C 0.779 176.283 175.510 -0.010 0.000 1.107 55 N CA 1.504 54.548 53.050 -0.010 0.000 0.707 55 N CB -1.323 37.161 38.487 -0.005 0.000 1.054 55 N HN 0.925 nan 8.380 nan 0.000 0.555 56 G N -2.682 106.110 108.800 -0.013 0.000 2.179 56 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.260 56 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.260 56 G C 0.208 175.118 174.900 0.016 0.000 0.977 56 G CA 0.923 46.017 45.100 -0.010 0.000 0.641 56 G HN 1.580 nan 8.290 nan 0.000 0.533 57 V N 0.585 120.508 119.914 0.016 0.000 2.789 57 V HA 0.897 5.016 4.120 -0.002 0.000 0.311 57 V C -0.098 176.009 176.094 0.021 0.000 1.073 57 V CA -0.501 61.815 62.300 0.026 0.000 0.921 57 V CB 2.029 33.866 31.823 0.024 0.000 1.009 57 V HN 1.094 nan 8.190 nan 0.000 0.426 58 I N 2.147 122.734 120.570 0.028 0.000 3.145 58 I HA 0.864 5.032 4.170 -0.002 0.000 0.313 58 I C 0.176 176.305 176.117 0.021 0.000 1.122 58 I CA -0.473 60.840 61.300 0.021 0.000 0.987 58 I CB 2.164 40.178 38.000 0.023 0.000 1.236 58 I HN 0.816 nan 8.210 nan 0.000 0.453 59 T N -1.089 113.474 114.554 0.016 0.000 2.824 59 T HA 0.303 4.652 4.350 -0.002 0.000 0.277 59 T C 0.753 175.464 174.700 0.018 0.000 0.975 59 T CA -0.310 61.798 62.100 0.014 0.000 0.966 59 T CB 1.637 70.511 68.868 0.009 0.000 1.054 59 T HN 0.928 nan 8.240 nan 0.000 0.533 60 K N 0.037 120.446 120.400 0.015 0.000 2.057 60 K HA -0.127 4.192 4.320 -0.002 0.000 0.206 60 K C 1.472 178.086 176.600 0.024 0.000 1.050 60 K CA 1.577 57.874 56.287 0.017 0.000 0.935 60 K CB -0.355 32.150 32.500 0.008 0.000 0.715 60 K HN 0.609 nan 8.250 nan 0.000 0.439 61 D N 1.142 121.552 120.400 0.017 0.000 2.104 61 D HA -0.176 4.463 4.640 -0.002 0.000 0.194 61 D C 1.737 178.053 176.300 0.027 0.000 0.994 61 D CA 1.426 55.437 54.000 0.018 0.000 0.830 61 D CB -0.182 40.623 40.800 0.009 0.000 0.959 61 D HN 0.385 nan 8.370 nan 0.000 0.452 62 E N 0.523 120.736 120.200 0.021 0.000 2.058 62 E HA -0.164 4.184 4.350 -0.002 0.000 0.194 62 E C 2.117 178.738 176.600 0.034 0.000 0.997 62 E CA 1.125 57.536 56.400 0.019 0.000 0.801 62 E CB -0.119 29.587 29.700 0.009 0.000 0.746 62 E HN 0.225 nan 8.360 nan 0.000 0.450 63 A N 1.324 124.172 122.820 0.046 0.000 1.902 63 A HA -0.255 4.064 4.320 -0.002 0.000 0.217 63 A C 1.917 179.582 177.584 0.135 0.000 1.181 63 A CA 1.665 53.745 52.037 0.073 0.000 0.623 63 A CB -0.414 18.620 19.000 0.057 0.000 0.818 63 A HN 0.165 nan 8.150 nan 0.000 0.443 64 E N -0.689 119.587 120.200 0.125 0.000 2.152 64 E HA -0.139 4.210 4.350 -0.002 0.000 0.192 64 E C 2.046 178.759 176.600 0.188 0.000 0.983 64 E CA 1.158 57.676 56.400 0.197 0.000 0.818 64 E CB -0.052 29.716 29.700 0.114 0.000 0.758 64 E HN 0.678 nan 8.360 nan 0.000 0.467 65 K N 0.916 121.381 120.400 0.108 0.000 2.062 65 K HA -0.097 4.222 4.320 -0.002 0.000 0.205 65 K C 2.030 178.691 176.600 0.102 0.000 1.051 65 K CA 0.731 57.064 56.287 0.077 0.000 0.941 65 K CB 0.031 32.551 32.500 0.035 0.000 0.719 65 K HN 0.101 nan 8.250 nan 0.000 0.440 66 L N 0.347 121.628 121.223 0.095 0.000 2.083 66 L HA -0.173 4.166 4.340 -0.002 0.000 0.209 66 L C 2.375 179.404 176.870 0.265 0.000 1.083 66 L CA 1.333 56.212 54.840 0.065 0.000 0.752 66 L CB -0.410 41.604 42.059 -0.076 0.000 0.899 66 L HN 0.270 nan 8.230 nan 0.000 0.433 67 F N 0.925 120.972 119.950 0.161 0.000 2.102 67 F HA -0.272 4.254 4.527 -0.002 0.000 0.298 67 F C 2.489 178.488 175.800 0.331 0.000 1.105 67 F CA 1.306 59.475 58.000 0.282 0.000 1.239 67 F CB -0.016 39.138 39.000 0.255 0.000 0.991 67 F HN 0.173 nan 8.300 nan 0.000 0.474 68 N N 0.616 119.426 118.700 0.183 0.000 2.104 68 N HA -0.225 4.514 4.740 -0.002 0.000 0.190 68 N C 1.681 177.259 175.510 0.115 0.000 1.024 68 N CA 1.709 54.832 53.050 0.121 0.000 0.853 68 N CB -0.628 37.890 38.487 0.052 0.000 1.008 68 N HN 0.531 nan 8.380 nan 0.000 0.424 69 Q N 0.305 120.175 119.800 0.116 0.000 2.124 69 Q HA -0.107 4.232 4.340 -0.002 0.000 0.202 69 Q C 1.048 177.113 176.000 0.108 0.000 0.977 69 Q CA 1.064 56.924 55.803 0.095 0.000 0.850 69 Q CB -0.018 28.768 28.738 0.081 0.000 0.901 69 Q HN 0.343 nan 8.270 nan 0.000 0.429 70 D N -0.065 120.441 120.400 0.177 0.000 2.144 70 D HA -0.097 4.542 4.640 -0.002 0.000 0.200 70 D C 1.958 178.368 176.300 0.184 0.000 0.978 70 D CA 0.767 54.871 54.000 0.174 0.000 0.833 70 D CB -0.014 40.951 40.800 0.275 0.000 0.961 70 D HN 0.038 nan 8.370 nan 0.000 0.470 71 V N 0.863 120.864 119.914 0.145 0.000 2.358 71 V HA -0.210 3.909 4.120 -0.002 0.000 0.246 71 V C 2.053 178.142 176.094 -0.008 0.000 1.047 71 V CA 1.622 63.919 62.300 -0.005 0.000 1.035 71 V CB -0.396 31.170 31.823 -0.428 0.000 0.658 71 V HN 0.055 nan 8.190 nan 0.000 0.452 72 D N 0.225 120.639 120.400 0.023 0.000 2.104 72 D HA -0.178 4.461 4.640 -0.002 0.000 0.194 72 D C 2.151 178.453 176.300 0.003 0.000 0.994 72 D CA 1.668 55.680 54.000 0.020 0.000 0.830 72 D CB -0.174 40.651 40.800 0.040 0.000 0.959 72 D HN 0.378 nan 8.370 nan 0.000 0.452 73 A N 0.376 123.204 122.820 0.013 0.000 1.902 73 A HA -0.018 4.301 4.320 -0.002 0.000 0.217 73 A C 2.338 179.907 177.584 -0.025 0.000 1.181 73 A CA 2.260 54.293 52.037 -0.007 0.000 0.623 73 A CB -1.077 17.920 19.000 -0.005 0.000 0.818 73 A HN 0.304 nan 8.150 nan 0.000 0.443 74 A N -0.595 122.221 122.820 -0.007 0.000 1.908 74 A HA -0.041 4.277 4.320 -0.002 0.000 0.218 74 A C 2.249 179.794 177.584 -0.065 0.000 1.181 74 A CA 1.937 53.967 52.037 -0.011 0.000 0.627 74 A CB -0.945 18.105 19.000 0.085 0.000 0.818 74 A HN 0.405 nan 8.150 nan 0.000 0.445 75 V N 0.034 119.903 119.914 -0.076 0.000 2.307 75 V HA -0.195 3.923 4.120 -0.002 0.000 0.245 75 V C 2.683 178.684 176.094 -0.155 0.000 1.045 75 V CA 1.914 64.125 62.300 -0.149 0.000 1.024 75 V CB -0.755 31.010 31.823 -0.096 0.000 0.651 75 V HN 0.441 nan 8.190 nan 0.000 0.449 76 R N 0.527 120.974 120.500 -0.088 0.000 2.148 76 R HA -0.048 4.291 4.340 -0.002 0.000 0.227 76 R C 2.351 178.603 176.300 -0.081 0.000 1.103 76 R CA 1.299 57.355 56.100 -0.073 0.000 0.983 76 R CB -1.262 29.015 30.300 -0.039 0.000 0.874 76 R HN 0.576 nan 8.270 nan 0.000 0.451 77 G N 0.914 109.665 108.800 -0.081 0.000 2.404 77 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.215 77 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.215 77 G C 1.630 176.473 174.900 -0.094 0.000 1.174 77 G CA 0.239 45.295 45.100 -0.073 0.000 0.780 77 G HN 0.203 nan 8.290 nan 0.000 0.537 78 I N 0.504 120.988 120.570 -0.144 0.000 2.208 78 I HA -0.175 3.994 4.170 -0.002 0.000 0.245 78 I C 2.641 178.654 176.117 -0.172 0.000 1.097 78 I CA 0.872 62.059 61.300 -0.188 0.000 1.363 78 I CB -0.117 37.659 38.000 -0.373 0.000 1.051 78 I HN 0.128 nan 8.210 nan 0.000 0.413 79 L N -0.134 120.976 121.223 -0.187 0.000 2.201 79 L HA -0.135 4.204 4.340 -0.002 0.000 0.212 79 L C 2.371 179.206 176.870 -0.058 0.000 1.105 79 L CA 1.061 55.831 54.840 -0.117 0.000 0.775 79 L CB -0.468 41.529 42.059 -0.103 0.000 0.913 79 L HN 0.177 nan 8.230 nan 0.000 0.440 80 R N -0.585 119.881 120.500 -0.056 0.000 2.297 80 R HA 0.052 4.391 4.340 -0.002 0.000 0.197 80 R C 0.636 176.920 176.300 -0.027 0.000 0.943 80 R CA -0.094 55.986 56.100 -0.034 0.000 1.038 80 R CB -0.134 30.147 30.300 -0.032 0.000 0.957 80 R HN 0.254 nan 8.270 nan 0.000 0.484 81 N N 0.892 119.572 118.700 -0.033 0.000 2.419 81 N HA 0.091 4.830 4.740 -0.002 0.000 0.264 81 N C 0.395 175.900 175.510 -0.009 0.000 1.031 81 N CA 0.049 53.087 53.050 -0.021 0.000 0.951 81 N CB 1.680 40.151 38.487 -0.026 0.000 1.101 81 N HN 0.040 nan 8.380 nan 0.000 0.488 82 A N 4.294 127.112 122.820 -0.003 0.000 2.015 82 A HA -0.124 4.194 4.320 -0.002 0.000 0.219 82 A C 1.697 179.286 177.584 0.010 0.000 1.163 82 A CA 1.297 53.337 52.037 0.004 0.000 0.646 82 A CB 0.053 19.055 19.000 0.002 0.000 0.806 82 A HN 0.679 nan 8.150 nan 0.000 0.448 83 K N -0.139 120.267 120.400 0.009 0.000 2.166 83 K HA 0.249 4.568 4.320 -0.002 0.000 0.201 83 K C 1.536 178.150 176.600 0.024 0.000 1.052 83 K CA 0.718 57.014 56.287 0.016 0.000 0.969 83 K CB -0.354 32.155 32.500 0.015 0.000 0.761 83 K HN 0.432 nan 8.250 nan 0.000 0.459 84 L N 0.804 122.039 121.223 0.020 0.000 2.127 84 L HA 0.058 4.397 4.340 -0.002 0.000 0.203 84 L C 2.459 179.366 176.870 0.061 0.000 1.080 84 L CA 0.865 55.725 54.840 0.033 0.000 0.768 84 L CB -0.338 41.723 42.059 0.004 0.000 0.924 84 L HN 0.102 nan 8.230 nan 0.000 0.444 85 K N 0.549 120.971 120.400 0.037 0.000 2.074 85 K HA -0.189 4.130 4.320 -0.002 0.000 0.209 85 K C -0.543 176.125 176.600 0.113 0.000 1.048 85 K CA 1.693 58.019 56.287 0.065 0.000 0.926 85 K CB -0.744 31.774 32.500 0.031 0.000 0.713 85 K HN 0.166 nan 8.250 nan 0.000 0.444 86 P HA -0.126 nan 4.420 nan 0.000 0.216 86 P C 1.420 178.771 177.300 0.086 0.000 1.153 86 P CA 0.989 64.130 63.100 0.068 0.000 0.848 86 P CB 0.060 31.784 31.700 0.041 0.000 0.787 87 V N -1.124 118.847 119.914 0.096 0.000 2.261 87 V HA -0.267 3.852 4.120 -0.002 0.000 0.246 87 V C 2.389 178.575 176.094 0.154 0.000 1.047 87 V CA 1.790 64.153 62.300 0.105 0.000 1.015 87 V CB -1.512 30.367 31.823 0.094 0.000 0.642 87 V HN 0.027 nan 8.190 nan 0.000 0.446 88 Y N 1.339 121.671 120.300 0.054 0.000 2.207 88 Y HA -0.270 4.278 4.550 -0.003 0.000 0.287 88 Y C 2.326 178.258 175.900 0.052 0.000 1.156 88 Y CA 2.068 60.203 58.100 0.059 0.000 1.182 88 Y CB -0.221 38.264 38.460 0.041 0.000 0.979 88 Y HN 0.313 nan 8.280 nan 0.000 0.521 89 D N -0.750 119.753 120.400 0.172 0.000 2.178 89 D HA -0.159 4.480 4.640 -0.002 0.000 0.202 89 D C 2.381 178.691 176.300 0.018 0.000 0.974 89 D CA 1.614 55.662 54.000 0.079 0.000 0.841 89 D CB -0.405 40.454 40.800 0.099 0.000 0.953 89 D HN 0.488 nan 8.370 nan 0.000 0.478 90 S N -0.564 115.160 115.700 0.039 0.000 2.522 90 S HA 0.008 4.477 4.470 -0.002 0.000 0.227 90 S C 0.992 175.624 174.600 0.054 0.000 0.986 90 S CA -0.043 58.182 58.200 0.042 0.000 0.929 90 S CB -0.201 63.028 63.200 0.048 0.000 0.769 90 S HN 0.094 nan 8.310 nan 0.000 0.529 91 L N 3.094 124.327 121.223 0.016 0.000 2.399 91 L HA 0.363 4.701 4.340 -0.002 0.000 0.266 91 L C 0.556 177.389 176.870 -0.061 0.000 1.114 91 L CA -0.928 53.929 54.840 0.029 0.000 0.804 91 L CB 0.587 42.651 42.059 0.009 0.000 1.146 91 L HN 0.373 nan 8.230 nan 0.000 0.451 92 D N 1.468 121.838 120.400 -0.049 0.000 2.371 92 D HA 0.046 4.685 4.640 -0.002 0.000 0.242 92 D C 0.783 176.992 176.300 -0.151 0.000 1.218 92 D CA -0.150 53.794 54.000 -0.093 0.000 0.945 92 D CB 1.376 42.115 40.800 -0.101 0.000 1.137 92 D HN 0.582 nan 8.370 nan 0.000 0.464 93 A N 0.777 123.522 122.820 -0.125 0.000 1.972 93 A HA -0.091 4.228 4.320 -0.002 0.000 0.219 93 A C 2.293 179.793 177.584 -0.141 0.000 1.169 93 A CA 1.231 53.200 52.037 -0.114 0.000 0.635 93 A CB -0.693 18.283 19.000 -0.040 0.000 0.810 93 A HN 0.442 nan 8.150 nan 0.000 0.446 94 V N -0.272 119.504 119.914 -0.230 0.000 2.283 94 V HA -0.202 3.917 4.120 -0.002 0.000 0.243 94 V C 2.541 178.334 176.094 -0.503 0.000 1.039 94 V CA 1.995 64.017 62.300 -0.462 0.000 1.016 94 V CB -0.771 30.664 31.823 -0.645 0.000 0.650 94 V HN 0.512 nan 8.190 nan 0.000 0.449 95 R N -0.080 120.184 120.500 -0.395 0.000 2.120 95 R HA -0.169 4.170 4.340 -0.002 0.000 0.234 95 R C 2.255 178.415 176.300 -0.234 0.000 1.123 95 R CA 1.421 57.320 56.100 -0.336 0.000 0.975 95 R CB -0.275 29.915 30.300 -0.184 0.000 0.866 95 R HN 0.616 nan 8.270 nan 0.000 0.446 96 E N -0.113 119.965 120.200 -0.204 0.000 2.160 96 E HA -0.212 4.137 4.350 -0.002 0.000 0.195 96 E C 1.946 178.520 176.600 -0.045 0.000 0.991 96 E CA 1.156 57.454 56.400 -0.171 0.000 0.810 96 E CB -0.059 29.390 29.700 -0.418 0.000 0.742 96 E HN 0.363 nan 8.360 nan 0.000 0.466 97 C N 0.304 119.524 119.300 -0.134 0.000 2.440 97 C HA -0.043 4.416 4.460 -0.002 0.000 0.278 97 C C 2.832 177.716 174.990 -0.177 0.000 1.295 97 C CA 0.689 59.652 59.018 -0.091 0.000 1.738 97 C CB -0.841 26.873 27.740 -0.042 0.000 1.987 97 C HN 0.516 nan 8.230 nan 0.000 0.492 98 A N 0.094 122.673 122.820 -0.402 0.000 1.933 98 A HA -0.148 4.170 4.320 -0.002 0.000 0.218 98 A C 2.018 179.410 177.584 -0.320 0.000 1.175 98 A CA 1.565 53.225 52.037 -0.628 0.000 0.628 98 A CB -0.558 17.455 19.000 -1.645 0.000 0.814 98 A HN 0.496 nan 8.150 nan 0.000 0.444 99 L N -0.152 121.038 121.223 -0.055 0.000 2.072 99 L HA -0.022 4.317 4.340 -0.002 0.000 0.205 99 L C 2.181 179.120 176.870 0.114 0.000 1.079 99 L CA 1.526 56.505 54.840 0.231 0.000 0.752 99 L CB -0.398 41.872 42.059 0.351 0.000 0.906 99 L HN 0.426 nan 8.230 nan 0.000 0.436 100 I N -0.352 120.275 120.570 0.095 0.000 2.286 100 I HA -0.294 3.875 4.170 -0.002 0.000 0.248 100 I C 2.361 178.515 176.117 0.061 0.000 1.115 100 I CA 1.231 62.569 61.300 0.064 0.000 1.392 100 I CB -0.587 37.438 38.000 0.041 0.000 1.065 100 I HN 0.429 nan 8.210 nan 0.000 0.418 101 N N 1.347 120.060 118.700 0.022 0.000 2.069 101 N HA -0.194 4.545 4.740 -0.002 0.000 0.191 101 N C 1.967 177.542 175.510 0.108 0.000 1.031 101 N CA 1.764 54.846 53.050 0.054 0.000 0.852 101 N CB -0.077 38.437 38.487 0.044 0.000 1.018 101 N HN 0.290 nan 8.380 nan 0.000 0.423 102 M N -0.009 119.610 119.600 0.031 0.000 2.117 102 M HA -0.126 4.353 4.480 -0.002 0.000 0.262 102 M C 2.254 178.517 176.300 -0.063 0.000 1.065 102 M CA 1.062 56.297 55.300 -0.108 0.000 1.114 102 M CB -0.240 32.167 32.600 -0.321 0.000 1.361 102 M HN -0.070 nan 8.290 nan 0.000 0.408 103 V N -0.095 119.814 119.914 -0.008 0.000 2.407 103 V HA -0.268 3.851 4.120 -0.002 0.000 0.248 103 V C 2.117 178.254 176.094 0.072 0.000 1.055 103 V CA 1.806 64.109 62.300 0.005 0.000 1.049 103 V CB -0.778 31.045 31.823 0.002 0.000 0.662 103 V HN 0.364 nan 8.190 nan 0.000 0.455 104 F N 0.438 120.380 119.950 -0.013 0.000 2.171 104 F HA -0.221 4.305 4.527 -0.002 0.000 0.300 104 F C 2.548 178.373 175.800 0.042 0.000 1.090 104 F CA 2.317 60.333 58.000 0.025 0.000 1.293 104 F CB -0.055 38.982 39.000 0.062 0.000 1.013 104 F HN 0.127 nan 8.300 nan 0.000 0.486 105 Q N -0.538 119.439 119.800 0.295 0.000 2.062 105 Q HA -0.109 4.230 4.340 -0.002 0.000 0.196 105 Q C 1.913 177.973 176.000 0.100 0.000 0.967 105 Q CA 1.495 57.436 55.803 0.230 0.000 0.832 105 Q CB 0.047 28.944 28.738 0.265 0.000 0.899 105 Q HN 0.458 nan 8.270 nan 0.000 0.442 106 M N -1.018 118.598 119.600 0.026 0.000 2.421 106 M HA 0.252 4.730 4.480 -0.002 0.000 0.258 106 M C 0.272 176.563 176.300 -0.015 0.000 1.122 106 M CA 0.503 55.804 55.300 0.001 0.000 1.078 106 M CB 1.777 34.331 32.600 -0.078 0.000 1.380 106 M HN 0.297 nan 8.290 nan 0.000 0.499 107 G N 1.317 110.096 108.800 -0.034 0.000 2.690 107 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.686 107 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.686 107 G C 0.035 174.914 174.900 -0.035 0.000 1.277 107 G CA -0.019 45.054 45.100 -0.044 0.000 0.799 107 G HN 0.466 nan 8.290 nan 0.000 0.613 108 E N -0.454 119.724 120.200 -0.036 0.000 2.058 108 E HA -0.165 4.184 4.350 -0.002 0.000 0.194 108 E C 2.409 179.002 176.600 -0.012 0.000 0.997 108 E CA 2.369 58.751 56.400 -0.029 0.000 0.801 108 E CB -0.279 29.400 29.700 -0.035 0.000 0.746 108 E HN 0.611 nan 8.360 nan 0.000 0.450 109 T N 0.006 114.555 114.554 -0.008 0.000 2.674 109 T HA -0.126 4.223 4.350 -0.002 0.000 0.265 109 T C 1.725 176.446 174.700 0.034 0.000 1.039 109 T CA 1.341 63.445 62.100 0.008 0.000 1.150 109 T CB -0.836 68.032 68.868 0.000 0.000 0.864 109 T HN 0.471 nan 8.240 nan 0.000 0.427 110 G N 1.187 110.011 108.800 0.039 0.000 2.491 110 G HA2 -0.214 3.744 3.960 -0.002 0.000 0.218 110 G HA3 -0.214 3.744 3.960 -0.002 0.000 0.218 110 G C 1.718 176.722 174.900 0.172 0.000 1.180 110 G CA 1.166 46.322 45.100 0.094 0.000 0.774 110 G HN 0.444 nan 8.290 nan 0.000 0.562 111 V N 1.687 121.633 119.914 0.054 0.000 2.343 111 V HA -0.120 3.999 4.120 -0.002 0.000 0.247 111 V C 3.322 179.493 176.094 0.129 0.000 1.051 111 V CA 1.889 64.187 62.300 -0.003 0.000 1.036 111 V CB -0.995 30.749 31.823 -0.132 0.000 0.654 111 V HN 0.484 nan 8.190 nan 0.000 0.451 112 A N 0.593 123.460 122.820 0.077 0.000 2.139 112 A HA -0.112 4.207 4.320 -0.002 0.000 0.221 112 A C 2.233 179.874 177.584 0.095 0.000 1.159 112 A CA 1.714 53.792 52.037 0.069 0.000 0.662 112 A CB -0.908 18.111 19.000 0.033 0.000 0.796 112 A HN 0.581 nan 8.150 nan 0.000 0.463 113 G N -2.156 106.729 108.800 0.142 0.000 2.712 113 G HA2 0.109 4.068 3.960 -0.002 0.000 0.212 113 G HA3 0.109 4.068 3.960 -0.002 0.000 0.212 113 G C 0.578 175.483 174.900 0.008 0.000 1.142 113 G CA -0.033 45.105 45.100 0.063 0.000 0.789 113 G HN 0.449 nan 8.290 nan 0.000 0.535 114 F N 2.176 122.101 119.950 -0.040 0.000 2.859 114 F HA 0.165 4.690 4.527 -0.003 0.000 0.315 114 F C 2.122 177.896 175.800 -0.043 0.000 1.207 114 F CA -0.220 57.755 58.000 -0.042 0.000 1.370 114 F CB -0.247 38.710 39.000 -0.071 0.000 1.314 114 F HN -0.045 nan 8.300 nan 0.000 0.555 115 T N -0.350 114.237 114.554 0.056 0.000 2.592 115 T HA -0.294 4.055 4.350 -0.002 0.000 0.267 115 T C 2.029 176.739 174.700 0.016 0.000 1.060 115 T CA 1.906 64.023 62.100 0.027 0.000 1.167 115 T CB -0.144 68.721 68.868 -0.005 0.000 0.863 115 T HN 0.378 nan 8.240 nan 0.000 0.431 116 N N 0.688 119.388 118.700 -0.000 0.000 2.166 116 N HA -0.022 4.717 4.740 -0.002 0.000 0.186 116 N C 2.227 177.738 175.510 0.001 0.000 1.019 116 N CA 0.976 54.021 53.050 -0.009 0.000 0.856 116 N CB -0.456 38.019 38.487 -0.021 0.000 0.993 116 N HN 0.274 nan 8.380 nan 0.000 0.426 117 S N 1.262 116.987 115.700 0.042 0.000 2.368 117 S HA 0.067 4.536 4.470 -0.002 0.000 0.224 117 S C 2.152 176.735 174.600 -0.028 0.000 1.029 117 S CA 0.464 58.684 58.200 0.033 0.000 0.988 117 S CB -0.151 63.137 63.200 0.145 0.000 0.838 117 S HN 0.233 nan 8.310 nan 0.000 0.462 118 L N 1.076 122.300 121.223 0.003 0.000 2.012 118 L HA -0.199 4.140 4.340 -0.002 0.000 0.210 118 L C 2.615 179.463 176.870 -0.036 0.000 1.073 118 L CA 1.495 56.322 54.840 -0.022 0.000 0.748 118 L CB -0.569 41.499 42.059 0.016 0.000 0.891 118 L HN 0.287 nan 8.230 nan 0.000 0.431 119 R N -0.459 120.022 120.500 -0.032 0.000 2.081 119 R HA -0.145 4.194 4.340 -0.002 0.000 0.235 119 R C 2.250 178.501 176.300 -0.081 0.000 1.131 119 R CA 1.356 57.428 56.100 -0.047 0.000 0.960 119 R CB -0.418 29.858 30.300 -0.039 0.000 0.856 119 R HN 0.294 nan 8.270 nan 0.000 0.436 120 M N 0.574 120.122 119.600 -0.087 0.000 2.117 120 M HA -0.126 4.353 4.480 -0.002 0.000 0.262 120 M C 2.151 178.334 176.300 -0.195 0.000 1.065 120 M CA 1.582 56.804 55.300 -0.129 0.000 1.114 120 M CB -0.186 32.355 32.600 -0.098 0.000 1.361 120 M HN 0.117 nan 8.290 nan 0.000 0.408 121 L N -0.615 120.518 121.223 -0.151 0.000 2.046 121 L HA -0.255 4.083 4.340 -0.002 0.000 0.208 121 L C 2.560 179.332 176.870 -0.164 0.000 1.077 121 L CA 1.423 56.181 54.840 -0.136 0.000 0.747 121 L CB -0.696 41.317 42.059 -0.077 0.000 0.896 121 L HN 0.388 nan 8.230 nan 0.000 0.432 122 Q N -0.281 119.458 119.800 -0.102 0.000 2.135 122 Q HA -0.242 4.097 4.340 -0.002 0.000 0.204 122 Q C 2.040 177.952 176.000 -0.146 0.000 0.981 122 Q CA 1.423 57.181 55.803 -0.076 0.000 0.856 122 Q CB 0.083 28.795 28.738 -0.043 0.000 0.902 122 Q HN 0.548 nan 8.270 nan 0.000 0.425 123 Q N -0.231 119.447 119.800 -0.203 0.000 2.444 123 Q HA -0.012 4.327 4.340 -0.002 0.000 0.206 123 Q C -0.352 175.423 176.000 -0.375 0.000 0.948 123 Q CA 0.254 55.922 55.803 -0.225 0.000 0.946 123 Q CB 0.416 29.041 28.738 -0.188 0.000 1.027 123 Q HN 0.228 nan 8.270 nan 0.000 0.513 124 K N 0.311 120.332 120.400 -0.631 0.000 3.129 124 K HA -0.184 4.134 4.320 -0.002 0.000 0.273 124 K C -0.700 175.109 176.600 -1.319 0.000 1.123 124 K CA 0.500 55.979 56.287 -1.346 0.000 0.800 124 K CB -1.283 30.728 32.500 -0.814 0.000 1.238 124 K HN 0.186 nan 8.250 nan 0.000 0.492 125 R N 0.306 120.332 120.500 -0.790 0.000 3.235 125 R HA 0.102 4.441 4.340 -0.002 0.000 0.232 125 R C 0.665 176.781 176.300 -0.307 0.000 1.475 125 R CA -0.287 55.536 56.100 -0.461 0.000 1.405 125 R CB -0.307 29.844 30.300 -0.249 0.000 1.266 125 R HN 0.283 nan 8.270 nan 0.000 0.650 126 W N 0.725 122.023 121.300 -0.003 0.000 2.333 126 W HA -0.189 4.470 4.660 -0.000 0.000 0.316 126 W C 1.166 177.692 176.519 0.011 0.000 1.215 126 W CA 0.603 57.954 57.345 0.010 0.000 1.278 126 W CB -0.059 29.416 29.460 0.026 0.000 1.154 126 W HN 0.375 nan 8.180 nan 0.000 0.486 127 D N 0.270 120.793 120.400 0.206 0.000 2.144 127 D HA -0.131 4.507 4.640 -0.002 0.000 0.200 127 D C 1.762 178.105 176.300 0.071 0.000 0.978 127 D CA 1.471 55.547 54.000 0.126 0.000 0.833 127 D CB -0.497 40.355 40.800 0.088 0.000 0.961 127 D HN 0.217 nan 8.370 nan 0.000 0.470 128 E N 0.933 121.152 120.200 0.031 0.000 2.072 128 E HA -0.050 4.298 4.350 -0.002 0.000 0.191 128 E C 2.058 178.663 176.600 0.009 0.000 0.985 128 E CA 1.141 57.541 56.400 0.002 0.000 0.801 128 E CB -0.265 29.416 29.700 -0.032 0.000 0.750 128 E HN 0.221 nan 8.360 nan 0.000 0.452 129 A N 1.105 123.934 122.820 0.015 0.000 1.933 129 A HA -0.085 4.234 4.320 -0.002 0.000 0.218 129 A C 2.367 179.981 177.584 0.050 0.000 1.175 129 A CA 1.741 53.785 52.037 0.011 0.000 0.628 129 A CB -0.809 18.187 19.000 -0.006 0.000 0.814 129 A HN 0.288 nan 8.150 nan 0.000 0.444 130 A N -0.634 122.241 122.820 0.090 0.000 1.902 130 A HA 0.013 4.332 4.320 -0.002 0.000 0.217 130 A C 2.225 179.838 177.584 0.047 0.000 1.181 130 A CA 1.732 53.833 52.037 0.106 0.000 0.623 130 A CB -0.857 18.219 19.000 0.126 0.000 0.818 130 A HN 0.363 nan 8.150 nan 0.000 0.443 131 V N 1.038 120.965 119.914 0.022 0.000 2.358 131 V HA -0.256 3.863 4.120 -0.002 0.000 0.246 131 V C 2.496 178.580 176.094 -0.016 0.000 1.047 131 V CA 2.118 64.407 62.300 -0.019 0.000 1.035 131 V CB -0.880 30.936 31.823 -0.013 0.000 0.658 131 V HN 0.743 nan 8.190 nan 0.000 0.452 132 N N 0.144 118.854 118.700 0.017 0.000 2.120 132 N HA -0.134 4.605 4.740 -0.002 0.000 0.188 132 N C 1.887 177.457 175.510 0.099 0.000 1.024 132 N CA 1.373 54.444 53.050 0.035 0.000 0.852 132 N CB -0.058 38.447 38.487 0.031 0.000 1.003 132 N HN 0.420 nan 8.380 nan 0.000 0.424 133 L N 0.788 122.103 121.223 0.154 0.000 2.131 133 L HA -0.099 4.240 4.340 -0.002 0.000 0.210 133 L C 2.514 179.576 176.870 0.320 0.000 1.092 133 L CA 1.034 56.079 54.840 0.343 0.000 0.759 133 L CB -0.323 41.947 42.059 0.352 0.000 0.903 133 L HN 0.174 nan 8.230 nan 0.000 0.435 134 A N -0.529 122.301 122.820 0.017 0.000 2.066 134 A HA -0.107 4.212 4.320 -0.002 0.000 0.218 134 A C 1.346 178.810 177.584 -0.201 0.000 1.157 134 A CA 0.783 52.596 52.037 -0.373 0.000 0.670 134 A CB -0.232 18.327 19.000 -0.735 0.000 0.804 134 A HN 0.250 nan 8.150 nan 0.000 0.453 135 K N 1.918 122.299 120.400 -0.032 0.000 2.480 135 K HA 0.201 4.520 4.320 -0.002 0.000 0.241 135 K C -0.567 176.079 176.600 0.077 0.000 1.261 135 K CA 0.313 56.607 56.287 0.012 0.000 1.193 135 K CB -0.349 32.146 32.500 -0.008 0.000 1.598 135 K HN 0.537 nan 8.250 nan 0.000 0.278 136 S N -1.007 114.797 115.700 0.173 0.000 2.570 136 S HA 0.285 4.754 4.470 -0.002 0.000 0.270 136 S C 0.562 175.329 174.600 0.278 0.000 1.149 136 S CA -1.153 57.186 58.200 0.231 0.000 0.837 136 S CB 2.153 65.641 63.200 0.479 0.000 1.124 136 S HN 0.477 nan 8.310 nan 0.000 0.465 137 R N -0.228 120.417 120.500 0.241 0.000 2.092 137 R HA -0.101 4.238 4.340 -0.002 0.000 0.231 137 R C 1.838 178.336 176.300 0.331 0.000 1.119 137 R CA 1.827 58.063 56.100 0.227 0.000 0.970 137 R CB -0.484 29.919 30.300 0.173 0.000 0.864 137 R HN 0.799 nan 8.270 nan 0.000 0.440 138 W N 0.861 122.300 121.300 0.232 0.000 2.317 138 W HA -0.323 4.337 4.660 -0.001 0.000 0.318 138 W C 1.896 178.552 176.519 0.229 0.000 1.227 138 W CA 2.031 59.522 57.345 0.243 0.000 1.269 138 W CB -1.016 28.649 29.460 0.342 0.000 1.155 138 W HN 0.207 nan 8.180 nan 0.000 0.484 139 Y N 1.591 121.903 120.300 0.019 0.000 2.181 139 Y HA -0.249 4.300 4.550 -0.002 0.000 0.288 139 Y C 2.131 177.949 175.900 -0.137 0.000 1.146 139 Y CA 2.728 60.665 58.100 -0.272 0.000 1.164 139 Y CB -0.975 37.424 38.460 -0.103 0.000 0.982 139 Y HN 0.022 nan 8.280 nan 0.000 0.515 140 N N -0.678 118.081 118.700 0.097 0.000 2.309 140 N HA -0.150 4.589 4.740 -0.002 0.000 0.182 140 N C 1.560 177.036 175.510 -0.058 0.000 1.018 140 N CA 1.138 54.191 53.050 0.004 0.000 0.876 140 N CB -0.025 38.522 38.487 0.099 0.000 0.972 140 N HN 0.352 nan 8.380 nan 0.000 0.434 141 Q N -0.696 119.092 119.800 -0.020 0.000 2.297 141 Q HA 0.099 4.438 4.340 -0.002 0.000 0.203 141 Q C 0.357 176.317 176.000 -0.067 0.000 0.931 141 Q CA 0.944 56.738 55.803 -0.014 0.000 0.885 141 Q CB 0.346 29.121 28.738 0.062 0.000 0.991 141 Q HN 0.410 nan 8.270 nan 0.000 0.498 142 T N -2.153 112.317 114.554 -0.141 0.000 3.418 142 T HA 0.288 4.637 4.350 -0.002 0.000 0.315 142 T C -2.348 172.142 174.700 -0.350 0.000 1.447 142 T CA -1.486 60.509 62.100 -0.176 0.000 1.641 142 T CB 1.401 70.225 68.868 -0.072 0.000 0.904 142 T HN -0.126 nan 8.240 nan 0.000 0.640 143 P HA -0.108 nan 4.420 nan 0.000 0.216 143 P C 1.170 178.219 177.300 -0.420 0.000 1.153 143 P CA 1.135 63.853 63.100 -0.637 0.000 0.848 143 P CB 0.127 31.448 31.700 -0.632 0.000 0.787 144 N N -0.466 118.076 118.700 -0.264 0.000 2.142 144 N HA -0.125 4.614 4.740 -0.002 0.000 0.186 144 N C 2.199 177.613 175.510 -0.160 0.000 1.023 144 N CA 0.507 53.448 53.050 -0.182 0.000 0.852 144 N CB -0.267 38.141 38.487 -0.131 0.000 0.998 144 N HN 0.069 nan 8.380 nan 0.000 0.424 145 R N 1.167 121.584 120.500 -0.138 0.000 2.066 145 R HA -0.036 4.303 4.340 -0.002 0.000 0.232 145 R C 2.211 178.456 176.300 -0.092 0.000 1.131 145 R CA 1.271 57.334 56.100 -0.061 0.000 0.955 145 R CB -0.219 30.100 30.300 0.032 0.000 0.851 145 R HN 0.149 nan 8.270 nan 0.000 0.432 146 A N 1.555 124.172 122.820 -0.338 0.000 1.940 146 A HA -0.206 4.112 4.320 -0.002 0.000 0.219 146 A C 1.984 179.456 177.584 -0.187 0.000 1.176 146 A CA 1.730 53.383 52.037 -0.639 0.000 0.631 146 A CB -0.381 17.851 19.000 -1.280 0.000 0.814 146 A HN 0.369 nan 8.150 nan 0.000 0.446 147 K N -0.688 119.642 120.400 -0.116 0.000 2.063 147 K HA -0.153 4.166 4.320 -0.002 0.000 0.208 147 K C 2.294 178.898 176.600 0.008 0.000 1.048 147 K CA 1.528 57.821 56.287 0.010 0.000 0.928 147 K CB -0.229 32.259 32.500 -0.020 0.000 0.713 147 K HN 0.422 nan 8.250 nan 0.000 0.442 148 R N 0.533 121.000 120.500 -0.055 0.000 2.081 148 R HA -0.092 4.247 4.340 -0.002 0.000 0.235 148 R C 2.338 178.696 176.300 0.098 0.000 1.131 148 R CA 1.179 57.216 56.100 -0.106 0.000 0.960 148 R CB -0.342 29.717 30.300 -0.401 0.000 0.856 148 R HN 0.021 nan 8.270 nan 0.000 0.436 149 V N 1.092 121.118 119.914 0.186 0.000 2.379 149 V HA -0.181 3.938 4.120 -0.002 0.000 0.245 149 V C 2.175 178.407 176.094 0.229 0.000 1.044 149 V CA 1.499 63.941 62.300 0.236 0.000 1.036 149 V CB -0.286 31.789 31.823 0.419 0.000 0.664 149 V HN 0.256 nan 8.190 nan 0.000 0.453 150 I N -0.042 120.725 120.570 0.329 0.000 2.394 150 I HA -0.196 3.973 4.170 -0.002 0.000 0.251 150 I C 2.450 178.717 176.117 0.249 0.000 1.136 150 I CA 1.509 63.046 61.300 0.396 0.000 1.425 150 I CB -0.457 37.721 38.000 0.297 0.000 1.079 150 I HN 0.283 nan 8.210 nan 0.000 0.425 151 T N -0.165 114.471 114.554 0.137 0.000 2.867 151 T HA -0.126 4.223 4.350 -0.002 0.000 0.268 151 T C 1.903 176.612 174.700 0.015 0.000 1.057 151 T CA 1.754 63.896 62.100 0.069 0.000 1.136 151 T CB -0.180 68.710 68.868 0.036 0.000 0.874 151 T HN 0.356 nan 8.240 nan 0.000 0.466 152 T N 1.366 115.913 114.554 -0.012 0.000 2.777 152 T HA 0.046 4.395 4.350 -0.002 0.000 0.266 152 T C 1.576 176.132 174.700 -0.239 0.000 1.040 152 T CA 0.922 62.913 62.100 -0.183 0.000 1.141 152 T CB -0.473 68.245 68.868 -0.250 0.000 0.868 152 T HN 0.373 nan 8.240 nan 0.000 0.444 153 F N 1.081 120.975 119.950 -0.094 0.000 2.134 153 F HA -0.018 4.508 4.527 -0.001 0.000 0.299 153 F C 2.793 178.479 175.800 -0.190 0.000 1.097 153 F CA 0.869 58.801 58.000 -0.113 0.000 1.264 153 F CB -0.091 38.950 39.000 0.069 0.000 1.001 153 F HN -0.043 nan 8.300 nan 0.000 0.479 154 R N 0.164 120.747 120.500 0.139 0.000 2.081 154 R HA -0.156 4.183 4.340 -0.002 0.000 0.235 154 R C 2.158 178.374 176.300 -0.140 0.000 1.131 154 R CA 1.981 58.127 56.100 0.078 0.000 0.960 154 R CB -0.379 29.994 30.300 0.121 0.000 0.856 154 R HN 0.364 nan 8.270 nan 0.000 0.436 155 T N -4.575 109.867 114.554 -0.187 0.000 3.015 155 T HA 0.193 4.542 4.350 -0.002 0.000 0.250 155 T C 1.319 175.820 174.700 -0.333 0.000 1.057 155 T CA 0.609 62.577 62.100 -0.221 0.000 1.066 155 T CB 0.672 69.466 68.868 -0.123 0.000 0.959 155 T HN 0.391 nan 8.240 nan 0.000 0.488 156 G N 1.586 110.127 108.800 -0.433 0.000 2.168 156 G HA2 -0.235 3.723 3.960 -0.002 0.000 0.263 156 G HA3 -0.235 3.723 3.960 -0.002 0.000 0.263 156 G C 0.297 174.958 174.900 -0.398 0.000 0.977 156 G CA 0.935 45.763 45.100 -0.453 0.000 0.659 156 G HN 1.278 nan 8.290 nan 0.000 0.533 157 T N -4.634 109.706 114.554 -0.356 0.000 2.888 157 T HA 0.579 4.928 4.350 -0.002 0.000 0.288 157 T C 0.391 174.875 174.700 -0.361 0.000 1.063 157 T CA -0.375 61.541 62.100 -0.307 0.000 1.010 157 T CB 1.327 70.127 68.868 -0.114 0.000 1.214 157 T HN 0.273 nan 8.240 nan 0.000 0.533 158 W N 0.349 121.643 121.300 -0.009 0.000 3.388 158 W HA 0.233 4.892 4.660 -0.001 0.000 0.324 158 W C 0.997 177.571 176.519 0.092 0.000 1.250 158 W CA -0.514 56.859 57.345 0.046 0.000 1.809 158 W CB -0.032 29.438 29.460 0.016 0.000 1.083 158 W HN 0.731 nan 8.180 nan 0.000 0.685 159 D N 0.989 121.505 120.400 0.193 0.000 2.170 159 D HA -0.264 4.375 4.640 -0.002 0.000 0.193 159 D C 2.202 178.579 176.300 0.127 0.000 1.004 159 D CA 1.989 56.070 54.000 0.135 0.000 0.860 159 D CB -0.754 40.082 40.800 0.060 0.000 0.931 159 D HN 0.207 nan 8.370 nan 0.000 0.448 160 A N -0.670 122.223 122.820 0.121 0.000 2.172 160 A HA -0.144 4.175 4.320 -0.002 0.000 0.216 160 A C 1.369 178.867 177.584 -0.144 0.000 1.154 160 A CA 0.870 52.893 52.037 -0.023 0.000 0.701 160 A CB -0.547 18.407 19.000 -0.078 0.000 0.789 160 A HN 0.307 nan 8.150 nan 0.000 0.465 161 Y N -0.641 119.736 120.300 0.128 0.000 2.467 161 Y HA 0.242 4.790 4.550 -0.002 0.000 0.250 161 Y C 0.488 176.424 175.900 0.060 0.000 1.155 161 Y CA -0.139 58.026 58.100 0.108 0.000 1.249 161 Y CB 0.410 38.976 38.460 0.176 0.000 1.146 161 Y HN 0.070 nan 8.280 nan 0.000 0.524 162 K N 0.789 121.294 120.400 0.174 0.000 2.174 162 K HA 0.452 4.770 4.320 -0.002 0.000 0.275 162 K C 0.815 177.445 176.600 0.050 0.000 1.015 162 K CA 0.685 57.033 56.287 0.101 0.000 0.933 162 K CB 0.545 33.106 32.500 0.102 0.000 1.025 162 K HN 0.279 nan 8.250 nan 0.000 0.463 163 N N 1.464 120.183 118.700 0.032 0.000 2.862 163 N HA -0.130 4.608 4.740 -0.002 0.000 0.248 163 N C -0.477 175.036 175.510 0.004 0.000 1.116 163 N CA 0.851 53.909 53.050 0.013 0.000 0.727 163 N CB -1.805 36.687 38.487 0.008 0.000 1.083 163 N HN 0.253 nan 8.380 nan 0.000 0.555 164 L N 0.000 121.231 121.223 0.013 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 164 L CA 0.000 54.843 54.840 0.005 0.000 0.813 164 L CB 0.000 42.070 42.059 0.018 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502