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 2gao_1_A DATA FIRST_RESID 13 DATA SEQUENCE SSVLQFLGLY KKSGKLVFLG LDNAGKTTLL HMLXXXXXXX XXXXXXXTSE DATA SEQUENCE ELTIAGMTFT TFDLXXXXXX XRVWKNYLPA INGIVFLVDC ADHSRLVESK DATA SEQUENCE VELNALMTDE TISNVPILIL GNKIDRTDAI SEEKLREIFG LYGQTTGKGN DATA SEQUENCE VTLKELNARP MEVFMCSVLK RQGYGEGFRW LSQYID 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.422 174.600 -0.297 0.000 1.055 13 S CA 0.000 57.964 58.200 -0.394 0.000 1.107 13 S CB 0.000 62.828 63.200 -0.620 0.000 0.593 14 S N 2.133 117.737 115.700 -0.160 0.000 2.399 14 S HA 0.009 4.478 4.470 -0.002 0.000 0.231 14 S C 1.737 176.320 174.600 -0.028 0.000 1.022 14 S CA 1.316 59.454 58.200 -0.103 0.000 0.983 14 S CB -0.848 62.301 63.200 -0.085 0.000 0.803 14 S HN 0.581 nan 8.310 nan 0.000 0.480 15 V N 2.071 121.981 119.914 -0.007 0.000 2.323 15 V HA -0.021 4.098 4.120 -0.002 0.000 0.244 15 V C 2.566 178.734 176.094 0.124 0.000 1.041 15 V CA 1.522 63.853 62.300 0.052 0.000 1.025 15 V CB -0.781 31.053 31.823 0.017 0.000 0.656 15 V HN 0.455 nan 8.190 nan 0.000 0.451 16 L N -0.479 120.817 121.223 0.121 0.000 2.083 16 L HA -0.224 4.115 4.340 -0.002 0.000 0.209 16 L C 2.671 179.635 176.870 0.156 0.000 1.083 16 L CA 1.570 56.525 54.840 0.192 0.000 0.752 16 L CB -0.613 41.623 42.059 0.294 0.000 0.899 16 L HN 0.414 nan 8.230 nan 0.000 0.433 17 Q N -0.721 119.111 119.800 0.053 0.000 2.124 17 Q HA -0.234 4.105 4.340 -0.002 0.000 0.202 17 Q C 2.127 178.176 176.000 0.082 0.000 0.977 17 Q CA 1.646 57.470 55.803 0.034 0.000 0.850 17 Q CB -0.183 28.497 28.738 -0.096 0.000 0.901 17 Q HN 0.433 nan 8.270 nan 0.000 0.429 18 F N 0.711 120.639 119.950 -0.037 0.000 2.269 18 F HA -0.111 4.415 4.527 -0.002 0.000 0.301 18 F C 1.378 177.169 175.800 -0.015 0.000 1.082 18 F CA 1.076 59.052 58.000 -0.041 0.000 1.360 18 F CB 0.146 39.105 39.000 -0.070 0.000 1.041 18 F HN -0.052 nan 8.300 nan 0.000 0.512 19 L N -0.328 120.825 121.223 -0.116 0.000 2.567 19 L HA 0.302 4.641 4.340 -0.002 0.000 0.225 19 L C 1.693 178.579 176.870 0.027 0.000 1.119 19 L CA 0.550 55.315 54.840 -0.126 0.000 0.871 19 L CB -0.655 41.391 42.059 -0.023 0.000 1.036 19 L HN 0.343 nan 8.230 nan 0.000 0.459 20 G N 0.686 109.503 108.800 0.027 0.000 2.136 20 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.242 20 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.242 20 G C 0.480 175.440 174.900 0.101 0.000 0.989 20 G CA 0.200 45.330 45.100 0.050 0.000 0.682 20 G HN 0.336 nan 8.290 nan 0.000 0.522 21 L N -0.671 120.649 121.223 0.163 0.000 2.959 21 L HA 0.344 4.683 4.340 -0.002 0.000 0.259 21 L C 0.920 177.917 176.870 0.211 0.000 1.185 21 L CA -0.870 54.080 54.840 0.183 0.000 0.998 21 L CB 0.211 42.425 42.059 0.257 0.000 1.337 21 L HN 0.250 nan 8.230 nan 0.000 0.555 22 Y N 3.121 123.461 120.300 0.066 0.000 2.620 22 Y HA -0.013 4.536 4.550 -0.001 0.000 0.330 22 Y C 1.054 176.975 175.900 0.036 0.000 1.186 22 Y CA -0.108 58.025 58.100 0.055 0.000 1.467 22 Y CB 0.315 38.804 38.460 0.047 0.000 1.262 22 Y HN 0.084 nan 8.280 nan 0.000 0.550 23 K N 1.942 122.146 120.400 -0.326 0.000 3.407 23 K HA -0.254 4.066 4.320 -0.002 0.000 0.312 23 K C -0.464 176.063 176.600 -0.121 0.000 1.302 23 K CA 0.883 56.983 56.287 -0.312 0.000 0.931 23 K CB -1.481 30.788 32.500 -0.384 0.000 1.257 23 K HN 0.727 nan 8.250 nan 0.000 0.454 24 K N 0.856 121.231 120.400 -0.041 0.000 2.098 24 K HA 0.439 4.758 4.320 -0.002 0.000 0.258 24 K C -0.015 176.573 176.600 -0.020 0.000 0.973 24 K CA -0.423 55.852 56.287 -0.019 0.000 0.898 24 K CB 1.490 33.998 32.500 0.012 0.000 1.057 24 K HN -0.086 nan 8.250 nan 0.000 0.447 25 S N 0.219 115.903 115.700 -0.027 0.000 2.473 25 S HA 0.804 5.273 4.470 -0.002 0.000 0.307 25 S C -0.411 174.168 174.600 -0.035 0.000 1.094 25 S CA -0.616 57.564 58.200 -0.033 0.000 1.070 25 S CB 1.774 64.956 63.200 -0.031 0.000 1.019 25 S HN 0.883 nan 8.310 nan 0.000 0.480 26 G N 2.254 111.021 108.800 -0.056 0.000 2.327 26 G HA2 0.389 4.348 3.960 -0.002 0.000 0.291 26 G HA3 0.389 4.348 3.960 -0.002 0.000 0.291 26 G C -2.421 172.418 174.900 -0.101 0.000 1.290 26 G CA -0.862 44.205 45.100 -0.055 0.000 0.857 26 G HN 0.515 nan 8.290 nan 0.000 0.520 27 K N 0.134 120.497 120.400 -0.062 0.000 2.535 27 K HA 0.560 4.880 4.320 -0.002 0.000 0.250 27 K C -1.079 175.524 176.600 0.004 0.000 0.948 27 K CA -0.624 55.630 56.287 -0.056 0.000 0.796 27 K CB 2.484 35.008 32.500 0.040 0.000 1.216 27 K HN 0.375 nan 8.250 nan 0.000 0.432 28 L N 2.317 123.525 121.223 -0.026 0.000 2.334 28 L HA 0.575 4.914 4.340 -0.002 0.000 0.276 28 L C -0.449 176.494 176.870 0.122 0.000 1.014 28 L CA -1.330 53.589 54.840 0.133 0.000 0.815 28 L CB 1.944 44.203 42.059 0.334 0.000 1.268 28 L HN 0.305 nan 8.230 nan 0.000 0.428 29 V N 3.091 123.130 119.914 0.208 0.000 2.513 29 V HA 0.512 4.631 4.120 -0.002 0.000 0.299 29 V C -0.869 175.447 176.094 0.370 0.000 1.035 29 V CA -0.352 62.060 62.300 0.187 0.000 0.889 29 V CB 1.542 33.509 31.823 0.239 0.000 0.988 29 V HN 0.376 nan 8.190 nan 0.000 0.440 30 F N 7.197 127.183 119.950 0.060 0.000 2.404 30 F HA 0.663 5.189 4.527 -0.002 0.000 0.354 30 F C 0.182 175.935 175.800 -0.079 0.000 1.122 30 F CA -1.196 56.800 58.000 -0.005 0.000 1.080 30 F CB 0.796 39.781 39.000 -0.025 0.000 1.131 30 F HN 0.260 nan 8.300 nan 0.000 0.471 31 L N 1.405 122.650 121.223 0.036 0.000 2.257 31 L HA 1.020 5.359 4.340 -0.002 0.000 0.257 31 L C 0.213 176.820 176.870 -0.439 0.000 1.033 31 L CA -1.069 53.676 54.840 -0.158 0.000 0.835 31 L CB 2.451 44.413 42.059 -0.161 0.000 1.398 31 L HN 0.731 nan 8.230 nan 0.000 0.429 32 G N -0.016 108.469 108.800 -0.525 0.000 2.339 32 G HA2 0.104 4.063 3.960 -0.002 0.000 0.381 32 G HA3 0.104 4.063 3.960 -0.002 0.000 0.381 32 G C -1.397 173.303 174.900 -0.332 0.000 1.400 32 G CA -1.145 43.472 45.100 -0.805 0.000 1.002 32 G HN 0.445 nan 8.290 nan 0.000 0.633 33 L N 1.271 122.358 121.223 -0.227 0.000 2.482 33 L HA 0.206 4.545 4.340 -0.002 0.000 0.273 33 L C 1.130 177.945 176.870 -0.092 0.000 1.228 33 L CA -0.375 54.411 54.840 -0.089 0.000 0.827 33 L CB 0.178 42.219 42.059 -0.031 0.000 1.099 33 L HN 0.801 nan 8.230 nan 0.000 0.494 34 D N 1.173 121.545 120.400 -0.046 0.000 2.449 34 D HA -0.128 4.511 4.640 -0.002 0.000 0.236 34 D C 0.484 176.759 176.300 -0.042 0.000 1.149 34 D CA -0.003 53.974 54.000 -0.037 0.000 0.878 34 D CB 0.430 41.224 40.800 -0.011 0.000 1.198 34 D HN 0.699 nan 8.370 nan 0.000 0.446 35 N N -0.311 118.363 118.700 -0.043 0.000 2.965 35 N HA -0.248 4.491 4.740 -0.002 0.000 0.232 35 N C 0.922 176.397 175.510 -0.059 0.000 0.913 35 N CA 1.425 54.451 53.050 -0.040 0.000 0.981 35 N CB -1.221 37.251 38.487 -0.025 0.000 1.077 35 N HN 0.556 nan 8.380 nan 0.000 0.589 36 A N -0.343 122.424 122.820 -0.088 0.000 1.968 36 A HA 0.465 4.784 4.320 -0.002 0.000 0.217 36 A C 1.835 179.355 177.584 -0.107 0.000 1.169 36 A CA 1.969 53.938 52.037 -0.113 0.000 0.638 36 A CB -0.314 18.576 19.000 -0.184 0.000 0.812 36 A HN 1.437 nan 8.150 nan 0.000 0.446 37 G N -0.729 108.010 108.800 -0.102 0.000 2.200 37 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.145 37 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.145 37 G C 0.829 175.659 174.900 -0.116 0.000 1.021 37 G CA 0.607 45.649 45.100 -0.096 0.000 0.720 37 G HN 0.700 nan 8.290 nan 0.000 0.494 38 K N 0.159 120.495 120.400 -0.108 0.000 2.103 38 K HA -0.030 4.289 4.320 -0.002 0.000 0.204 38 K C 2.344 178.914 176.600 -0.050 0.000 1.052 38 K CA 2.047 58.298 56.287 -0.060 0.000 0.945 38 K CB -0.620 31.870 32.500 -0.015 0.000 0.722 38 K HN 0.447 nan 8.250 nan 0.000 0.443 39 T N -1.241 113.230 114.554 -0.138 0.000 2.857 39 T HA -0.062 4.287 4.350 -0.002 0.000 0.266 39 T C 2.008 176.446 174.700 -0.437 0.000 1.048 39 T CA 1.552 63.464 62.100 -0.313 0.000 1.139 39 T CB -0.752 67.960 68.868 -0.259 0.000 0.874 39 T HN 0.206 nan 8.240 nan 0.000 0.455 40 T N 2.563 117.009 114.554 -0.180 0.000 2.720 40 T HA -0.019 4.330 4.350 -0.002 0.000 0.268 40 T C 1.778 176.406 174.700 -0.120 0.000 1.037 40 T CA 1.330 63.386 62.100 -0.073 0.000 1.144 40 T CB -0.590 68.257 68.868 -0.034 0.000 0.864 40 T HN 0.233 nan 8.240 nan 0.000 0.444 41 L N 1.072 122.188 121.223 -0.177 0.000 1.989 41 L HA 0.016 4.355 4.340 -0.002 0.000 0.211 41 L C 2.238 179.003 176.870 -0.175 0.000 1.071 41 L CA 1.567 56.241 54.840 -0.277 0.000 0.749 41 L CB -1.078 40.770 42.059 -0.352 0.000 0.890 41 L HN 0.185 nan 8.230 nan 0.000 0.431 42 L N -0.755 120.438 121.223 -0.050 0.000 2.042 42 L HA -0.269 4.070 4.340 -0.002 0.000 0.210 42 L C 2.457 179.281 176.870 -0.077 0.000 1.076 42 L CA 2.014 56.834 54.840 -0.034 0.000 0.749 42 L CB -0.628 41.358 42.059 -0.123 0.000 0.893 42 L HN 0.489 nan 8.230 nan 0.000 0.432 43 H N -2.171 116.869 119.070 -0.050 0.000 2.423 43 H HA -0.112 4.443 4.556 -0.002 0.000 0.297 43 H C 2.050 177.336 175.328 -0.069 0.000 1.075 43 H CA 1.189 57.203 56.048 -0.056 0.000 1.342 43 H CB 0.021 29.757 29.762 -0.044 0.000 1.395 43 H HN 0.264 nan 8.280 nan 0.000 0.530 44 M N 0.729 120.339 119.600 0.017 0.000 2.229 44 M HA -0.035 4.444 4.480 -0.002 0.000 0.264 44 M C 0.945 177.215 176.300 -0.051 0.000 1.063 44 M CA 0.936 56.225 55.300 -0.019 0.000 1.114 44 M CB -0.543 32.039 32.600 -0.030 0.000 1.387 44 M HN 0.168 nan 8.290 nan 0.000 0.420 61 S N 0.958 116.601 115.700 -0.095 0.000 2.538 61 S HA 0.668 5.137 4.470 -0.002 0.000 0.288 61 S C -1.940 172.516 174.600 -0.240 0.000 1.108 61 S CA -0.444 57.583 58.200 -0.288 0.000 0.971 61 S CB 1.466 64.438 63.200 -0.380 0.000 1.041 61 S HN 0.303 nan 8.310 nan 0.000 0.483 62 E N 2.056 122.071 120.200 -0.308 0.000 2.293 62 E HA 0.425 4.774 4.350 -0.002 0.000 0.270 62 E C -1.343 175.116 176.600 -0.236 0.000 0.879 62 E CA -0.734 55.546 56.400 -0.200 0.000 0.756 62 E CB 2.479 32.088 29.700 -0.151 0.000 1.208 62 E HN 0.642 nan 8.360 nan 0.000 0.428 63 E N 2.492 122.615 120.200 -0.128 0.000 2.293 63 E HA 0.507 4.856 4.350 -0.002 0.000 0.270 63 E C -1.895 174.699 176.600 -0.009 0.000 0.879 63 E CA -0.897 55.451 56.400 -0.086 0.000 0.756 63 E CB 1.596 31.280 29.700 -0.028 0.000 1.208 63 E HN 0.289 nan 8.360 nan 0.000 0.428 64 L N 2.925 124.174 121.223 0.043 0.000 2.409 64 L HA 0.568 4.907 4.340 -0.002 0.000 0.272 64 L C -1.439 175.548 176.870 0.196 0.000 0.980 64 L CA -0.017 54.893 54.840 0.117 0.000 0.826 64 L CB 2.266 44.392 42.059 0.110 0.000 1.268 64 L HN 0.512 nan 8.230 nan 0.000 0.407 65 T N 6.394 121.031 114.554 0.140 0.000 2.779 65 T HA 0.657 5.006 4.350 -0.002 0.000 0.280 65 T C -0.379 174.409 174.700 0.146 0.000 0.987 65 T CA -0.042 62.131 62.100 0.121 0.000 0.966 65 T CB 0.878 69.784 68.868 0.063 0.000 0.933 65 T HN 0.449 nan 8.240 nan 0.000 0.442 66 I N 2.968 123.650 120.570 0.187 0.000 2.439 66 I HA 0.538 4.707 4.170 -0.002 0.000 0.283 66 I C 0.811 177.006 176.117 0.131 0.000 1.023 66 I CA -0.530 60.875 61.300 0.175 0.000 1.100 66 I CB 1.092 39.242 38.000 0.251 0.000 1.238 66 I HN 0.935 nan 8.210 nan 0.000 0.445 67 A N 5.242 128.118 122.820 0.093 0.000 5.391 67 A HA -0.270 4.049 4.320 -0.002 0.000 0.315 67 A C 1.652 179.257 177.584 0.036 0.000 1.874 67 A CA 1.320 53.397 52.037 0.066 0.000 0.714 67 A CB -1.876 17.176 19.000 0.087 0.000 1.335 67 A HN 1.029 nan 8.150 nan 0.000 0.382 68 G N -2.012 106.799 108.800 0.019 0.000 2.848 68 G HA2 0.357 4.316 3.960 -0.002 0.000 0.208 68 G HA3 0.357 4.316 3.960 -0.002 0.000 0.208 68 G C 0.515 175.390 174.900 -0.042 0.000 1.152 68 G CA 1.152 46.245 45.100 -0.011 0.000 0.789 68 G HN 0.492 nan 8.290 nan 0.000 0.531 69 M N 1.284 120.855 119.600 -0.048 0.000 2.238 69 M HA 0.410 4.889 4.480 -0.002 0.000 0.350 69 M C -0.574 175.543 176.300 -0.304 0.000 1.138 69 M CA -0.286 54.887 55.300 -0.211 0.000 1.040 69 M CB 1.213 33.687 32.600 -0.209 0.000 1.639 69 M HN -0.225 nan 8.290 nan 0.000 0.451 70 T N 4.278 118.578 114.554 -0.424 0.000 2.829 70 T HA 0.753 5.102 4.350 -0.002 0.000 0.280 70 T C -0.984 173.396 174.700 -0.533 0.000 0.999 70 T CA -0.268 61.646 62.100 -0.310 0.000 0.983 70 T CB 0.754 69.572 68.868 -0.082 0.000 0.968 70 T HN 0.315 nan 8.240 nan 0.000 0.446 71 F N 1.405 121.303 119.950 -0.088 0.000 2.518 71 F HA 0.568 5.094 4.527 -0.001 0.000 0.323 71 F C 0.519 176.070 175.800 -0.415 0.000 1.129 71 F CA -0.847 56.967 58.000 -0.310 0.000 0.920 71 F CB 2.092 40.852 39.000 -0.400 0.000 1.160 71 F HN 0.351 nan 8.300 nan 0.000 0.440 72 T N 0.590 114.937 114.554 -0.346 0.000 2.886 72 T HA 0.555 4.904 4.350 -0.002 0.000 0.292 72 T C -0.344 174.040 174.700 -0.528 0.000 1.012 72 T CA -0.935 60.911 62.100 -0.424 0.000 0.982 72 T CB 1.783 70.413 68.868 -0.395 0.000 1.018 72 T HN 0.636 nan 8.240 nan 0.000 0.451 73 T N 0.225 114.418 114.554 -0.602 0.000 2.895 73 T HA 0.839 5.188 4.350 -0.002 0.000 0.283 73 T C -1.010 173.284 174.700 -0.677 0.000 1.014 73 T CA -0.658 61.192 62.100 -0.417 0.000 1.037 73 T CB 0.512 69.230 68.868 -0.250 0.000 1.006 73 T HN 0.373 nan 8.240 nan 0.000 0.468 74 F N 0.203 120.080 119.950 -0.122 0.000 2.608 74 F HA 0.381 4.907 4.527 -0.001 0.000 0.309 74 F C -0.521 175.184 175.800 -0.159 0.000 1.103 74 F CA -1.123 56.809 58.000 -0.114 0.000 0.954 74 F CB 1.994 40.939 39.000 -0.090 0.000 1.267 74 F HN 0.508 nan 8.300 nan 0.000 0.444 75 D N 3.238 123.696 120.400 0.097 0.000 2.304 75 D HA 0.488 5.127 4.640 -0.002 0.000 0.250 75 D C -0.072 176.217 176.300 -0.019 0.000 1.107 75 D CA 0.196 54.197 54.000 0.003 0.000 0.885 75 D CB 1.249 42.062 40.800 0.022 0.000 1.192 75 D HN 0.312 nan 8.370 nan 0.000 0.436 85 V N 1.973 121.758 119.914 -0.215 0.000 2.594 85 V HA -0.214 3.905 4.120 -0.002 0.000 0.253 85 V C 2.303 178.126 176.094 -0.452 0.000 1.069 85 V CA 2.145 64.312 62.300 -0.222 0.000 1.082 85 V CB -0.645 31.164 31.823 -0.024 0.000 0.680 85 V HN 0.547 nan 8.190 nan 0.000 0.469 86 W N 1.159 121.960 121.300 -0.832 0.000 2.341 86 W HA -0.218 4.441 4.660 -0.001 0.000 0.283 86 W C 1.713 177.952 176.519 -0.467 0.000 1.215 86 W CA 1.211 57.743 57.345 -1.355 0.000 1.211 86 W CB -1.011 27.653 29.460 -1.327 0.000 1.131 86 W HN 0.252 nan 8.180 nan 0.000 0.552 87 K N 0.769 120.529 120.400 -1.067 0.000 2.283 87 K HA -0.128 4.191 4.320 -0.002 0.000 0.202 87 K C 1.717 178.134 176.600 -0.304 0.000 1.048 87 K CA 1.374 57.160 56.287 -0.834 0.000 0.948 87 K CB -0.279 31.638 32.500 -0.971 0.000 0.742 87 K HN 0.030 nan 8.250 nan 0.000 0.458 88 N N 0.315 118.905 118.700 -0.184 0.000 2.223 88 N HA -0.165 4.574 4.740 -0.002 0.000 0.185 88 N C 1.448 176.980 175.510 0.037 0.000 1.016 88 N CA 1.300 54.322 53.050 -0.046 0.000 0.863 88 N CB -0.238 38.248 38.487 -0.001 0.000 0.983 88 N HN 0.257 nan 8.380 nan 0.000 0.429 89 Y N 1.408 121.676 120.300 -0.053 0.000 2.263 89 Y HA 0.068 4.617 4.550 -0.001 0.000 0.292 89 Y C 2.290 178.214 175.900 0.041 0.000 1.130 89 Y CA 0.273 58.398 58.100 0.042 0.000 1.179 89 Y CB -0.599 37.952 38.460 0.152 0.000 0.998 89 Y HN -0.040 nan 8.280 nan 0.000 0.532 90 L N -0.076 121.257 121.223 0.184 0.000 2.054 90 L HA -0.305 4.034 4.340 -0.002 0.000 0.220 90 L C -0.332 176.592 176.870 0.090 0.000 1.081 90 L CA 1.873 56.797 54.840 0.140 0.000 0.780 90 L CB -2.003 40.095 42.059 0.066 0.000 0.893 90 L HN 0.227 nan 8.230 nan 0.000 0.438 91 P HA -0.188 nan 4.420 nan 0.000 0.216 91 P C 0.934 178.252 177.300 0.029 0.000 1.150 91 P CA 1.871 64.984 63.100 0.022 0.000 0.843 91 P CB -0.016 31.681 31.700 -0.006 0.000 0.787 92 A N -1.586 121.255 122.820 0.035 0.000 2.379 92 A HA 0.134 4.453 4.320 -0.002 0.000 0.236 92 A C 0.659 178.284 177.584 0.067 0.000 1.272 92 A CA -0.011 52.045 52.037 0.030 0.000 0.886 92 A CB -0.611 18.386 19.000 -0.005 0.000 0.962 92 A HN 0.011 nan 8.150 nan 0.000 0.504 93 I N 1.039 121.671 120.570 0.104 0.000 2.395 93 I HA 0.130 4.299 4.170 -0.002 0.000 0.289 93 I C 0.303 176.476 176.117 0.093 0.000 1.023 93 I CA -0.056 61.322 61.300 0.130 0.000 1.350 93 I CB 0.723 38.836 38.000 0.188 0.000 1.409 93 I HN 0.286 nan 8.210 nan 0.000 0.507 94 N N 3.237 121.985 118.700 0.080 0.000 2.356 94 N HA 0.233 4.972 4.740 -0.002 0.000 0.178 94 N C 0.579 176.133 175.510 0.074 0.000 1.075 94 N CA -0.031 53.056 53.050 0.062 0.000 0.889 94 N CB 0.663 39.175 38.487 0.041 0.000 0.999 94 N HN 0.767 nan 8.380 nan 0.000 0.464 95 G N -0.111 108.750 108.800 0.101 0.000 2.632 95 G HA2 0.602 4.561 3.960 -0.002 0.000 0.292 95 G HA3 0.602 4.561 3.960 -0.002 0.000 0.292 95 G C -1.843 173.148 174.900 0.152 0.000 1.465 95 G CA -0.634 44.532 45.100 0.111 0.000 0.824 95 G HN -0.031 nan 8.290 nan 0.000 0.509 96 I N 0.468 121.126 120.570 0.147 0.000 2.433 96 I HA 0.471 4.640 4.170 -0.002 0.000 0.292 96 I C -0.448 175.760 176.117 0.151 0.000 1.001 96 I CA -1.100 60.304 61.300 0.173 0.000 1.119 96 I CB 2.432 40.527 38.000 0.158 0.000 1.289 96 I HN 0.181 nan 8.210 nan 0.000 0.438 97 V N 6.544 126.559 119.914 0.168 0.000 2.334 97 V HA 0.314 4.433 4.120 -0.002 0.000 0.281 97 V C -0.751 175.386 176.094 0.073 0.000 1.016 97 V CA -0.587 61.727 62.300 0.023 0.000 0.832 97 V CB 1.281 32.964 31.823 -0.234 0.000 0.999 97 V HN 0.440 nan 8.190 nan 0.000 0.439 98 F N 6.393 126.311 119.950 -0.055 0.000 2.361 98 F HA 0.691 5.217 4.527 -0.002 0.000 0.364 98 F C -0.552 175.210 175.800 -0.064 0.000 1.117 98 F CA -0.620 57.355 58.000 -0.043 0.000 1.071 98 F CB 1.052 40.043 39.000 -0.015 0.000 1.188 98 F HN 0.296 nan 8.300 nan 0.000 0.464 99 L N 6.527 127.487 121.223 -0.439 0.000 2.312 99 L HA 0.564 4.903 4.340 -0.002 0.000 0.281 99 L C -0.692 175.966 176.870 -0.353 0.000 1.070 99 L CA -0.534 54.125 54.840 -0.302 0.000 0.805 99 L CB 1.544 43.446 42.059 -0.261 0.000 1.174 99 L HN 0.334 nan 8.230 nan 0.000 0.434 100 V N 1.476 121.309 119.914 -0.134 0.000 2.487 100 V HA 0.276 4.395 4.120 -0.002 0.000 0.298 100 V C -0.495 175.552 176.094 -0.078 0.000 1.028 100 V CA -0.839 61.425 62.300 -0.059 0.000 0.860 100 V CB 1.835 33.645 31.823 -0.021 0.000 0.991 100 V HN 0.635 nan 8.190 nan 0.000 0.427 101 D N 2.849 123.210 120.400 -0.065 0.000 2.344 101 D HA 0.103 4.742 4.640 -0.002 0.000 0.253 101 D C 0.821 177.071 176.300 -0.084 0.000 1.255 101 D CA -0.003 53.956 54.000 -0.069 0.000 0.894 101 D CB 1.111 41.875 40.800 -0.060 0.000 1.067 101 D HN 0.597 nan 8.370 nan 0.000 0.492 102 C N 3.317 122.557 119.300 -0.099 0.000 2.539 102 C HA 0.191 4.650 4.460 -0.002 0.000 0.268 102 C C 2.137 177.001 174.990 -0.211 0.000 1.395 102 C CA 0.574 59.515 59.018 -0.129 0.000 1.757 102 C CB -1.064 26.617 27.740 -0.099 0.000 1.851 102 C HN 0.757 nan 8.230 nan 0.000 0.545 103 A N -0.565 122.144 122.820 -0.184 0.000 2.238 103 A HA 0.073 4.392 4.320 -0.002 0.000 0.210 103 A C 0.647 178.064 177.584 -0.278 0.000 1.179 103 A CA 0.623 52.533 52.037 -0.213 0.000 0.827 103 A CB -0.119 18.834 19.000 -0.079 0.000 0.856 103 A HN 0.473 nan 8.150 nan 0.000 0.488 104 D N -0.450 119.807 120.400 -0.239 0.000 2.493 104 D HA 0.159 4.798 4.640 -0.002 0.000 0.235 104 D C 0.646 176.876 176.300 -0.117 0.000 1.117 104 D CA -0.385 53.541 54.000 -0.124 0.000 0.930 104 D CB -0.106 40.667 40.800 -0.045 0.000 1.010 104 D HN 0.387 nan 8.370 nan 0.000 0.514 105 H N 1.183 120.275 119.070 0.038 0.000 2.423 105 H HA -0.113 4.442 4.556 -0.002 0.000 0.297 105 H C 1.968 177.324 175.328 0.046 0.000 1.075 105 H CA 1.419 57.495 56.048 0.046 0.000 1.342 105 H CB 0.086 29.870 29.762 0.036 0.000 1.395 105 H HN 0.426 nan 8.280 nan 0.000 0.530 106 S N 1.285 117.072 115.700 0.145 0.000 2.419 106 S HA -0.108 4.361 4.470 -0.002 0.000 0.233 106 S C 1.833 176.475 174.600 0.069 0.000 1.016 106 S CA 0.744 58.999 58.200 0.091 0.000 0.974 106 S CB -0.150 63.090 63.200 0.068 0.000 0.786 106 S HN 0.391 nan 8.310 nan 0.000 0.492 107 R N 0.203 120.742 120.500 0.064 0.000 2.362 107 R HA 0.415 4.754 4.340 -0.002 0.000 0.227 107 R C 1.567 177.918 176.300 0.085 0.000 0.905 107 R CA -0.050 56.085 56.100 0.058 0.000 1.067 107 R CB -0.230 30.096 30.300 0.043 0.000 1.078 107 R HN 0.383 nan 8.270 nan 0.000 0.516 108 L N 0.170 121.460 121.223 0.111 0.000 2.083 108 L HA -0.149 4.190 4.340 -0.002 0.000 0.209 108 L C 2.417 179.330 176.870 0.072 0.000 1.083 108 L CA 1.033 55.989 54.840 0.194 0.000 0.752 108 L CB -0.446 41.759 42.059 0.243 0.000 0.899 108 L HN 0.064 nan 8.230 nan 0.000 0.433 109 V N -0.100 119.821 119.914 0.011 0.000 2.343 109 V HA -0.295 3.824 4.120 -0.002 0.000 0.247 109 V C 2.421 178.463 176.094 -0.088 0.000 1.051 109 V CA 2.203 64.457 62.300 -0.077 0.000 1.036 109 V CB -0.081 31.723 31.823 -0.032 0.000 0.654 109 V HN 0.555 nan 8.190 nan 0.000 0.451 110 E N -0.576 119.614 120.200 -0.017 0.000 2.077 110 E HA -0.229 4.120 4.350 -0.002 0.000 0.193 110 E C 2.357 178.974 176.600 0.028 0.000 0.989 110 E CA 1.536 57.939 56.400 0.006 0.000 0.800 110 E CB -0.279 29.439 29.700 0.030 0.000 0.746 110 E HN 0.664 nan 8.360 nan 0.000 0.452 111 S N 0.334 116.082 115.700 0.079 0.000 2.356 111 S HA -0.207 4.262 4.470 -0.002 0.000 0.223 111 S C 1.984 176.626 174.600 0.069 0.000 1.032 111 S CA 1.706 60.046 58.200 0.234 0.000 1.005 111 S CB -0.237 63.218 63.200 0.424 0.000 0.867 111 S HN 0.251 nan 8.310 nan 0.000 0.449 112 K N 0.384 120.539 120.400 -0.408 0.000 2.074 112 K HA -0.097 4.222 4.320 -0.002 0.000 0.209 112 K C 1.922 178.314 176.600 -0.347 0.000 1.048 112 K CA 1.716 57.511 56.287 -0.819 0.000 0.926 112 K CB -0.346 31.494 32.500 -1.100 0.000 0.713 112 K HN 0.319 nan 8.250 nan 0.000 0.444 113 V N 1.876 121.674 119.914 -0.193 0.000 2.287 113 V HA -0.233 3.886 4.120 -0.002 0.000 0.248 113 V C 2.307 178.369 176.094 -0.053 0.000 1.053 113 V CA 1.902 64.143 62.300 -0.099 0.000 1.027 113 V CB -0.433 31.362 31.823 -0.047 0.000 0.646 113 V HN 0.383 nan 8.190 nan 0.000 0.447 114 E N -0.267 119.935 120.200 0.005 0.000 2.077 114 E HA -0.203 4.146 4.350 -0.002 0.000 0.193 114 E C 2.094 178.657 176.600 -0.062 0.000 0.989 114 E CA 1.104 57.544 56.400 0.066 0.000 0.800 114 E CB -0.469 29.370 29.700 0.232 0.000 0.746 114 E HN 0.468 nan 8.360 nan 0.000 0.452 115 L N 1.791 122.852 121.223 -0.270 0.000 2.093 115 L HA -0.101 4.238 4.340 -0.002 0.000 0.208 115 L C 1.644 178.365 176.870 -0.250 0.000 1.085 115 L CA 1.493 56.014 54.840 -0.531 0.000 0.755 115 L CB -0.534 41.099 42.059 -0.709 0.000 0.904 115 L HN -0.027 nan 8.230 nan 0.000 0.435 116 N N 0.248 118.842 118.700 -0.177 0.000 2.084 116 N HA -0.156 4.583 4.740 -0.002 0.000 0.190 116 N C 1.873 177.348 175.510 -0.058 0.000 1.030 116 N CA 1.603 54.589 53.050 -0.108 0.000 0.849 116 N CB -0.537 37.888 38.487 -0.103 0.000 1.012 116 N HN 0.503 nan 8.380 nan 0.000 0.423 117 A N 1.512 124.311 122.820 -0.035 0.000 1.892 117 A HA -0.128 4.191 4.320 -0.002 0.000 0.218 117 A C 2.415 180.023 177.584 0.040 0.000 1.188 117 A CA 1.165 53.214 52.037 0.020 0.000 0.631 117 A CB -0.888 18.148 19.000 0.061 0.000 0.822 117 A HN 0.247 nan 8.150 nan 0.000 0.447 118 L N -1.383 119.852 121.223 0.020 0.000 2.012 118 L HA -0.230 4.109 4.340 -0.002 0.000 0.210 118 L C 2.890 179.771 176.870 0.018 0.000 1.073 118 L CA 1.794 56.660 54.840 0.042 0.000 0.748 118 L CB -0.523 41.522 42.059 -0.022 0.000 0.891 118 L HN 0.433 nan 8.230 nan 0.000 0.431 119 M N -0.779 118.803 119.600 -0.029 0.000 2.296 119 M HA -0.119 4.360 4.480 -0.002 0.000 0.265 119 M C 2.076 178.372 176.300 -0.006 0.000 1.064 119 M CA 1.959 57.245 55.300 -0.023 0.000 1.109 119 M CB -0.467 32.106 32.600 -0.046 0.000 1.396 119 M HN 0.416 nan 8.290 nan 0.000 0.430 120 T N -3.511 111.042 114.554 -0.002 0.000 3.060 120 T HA 0.033 4.382 4.350 -0.002 0.000 0.249 120 T C 0.535 175.243 174.700 0.015 0.000 1.079 120 T CA -0.283 61.819 62.100 0.003 0.000 1.013 120 T CB -0.180 68.686 68.868 -0.002 0.000 0.975 120 T HN 0.145 nan 8.240 nan 0.000 0.518 121 D N 1.926 122.344 120.400 0.030 0.000 2.346 121 D HA 0.067 4.706 4.640 -0.002 0.000 0.260 121 D C 0.784 177.101 176.300 0.029 0.000 1.252 121 D CA 0.074 54.097 54.000 0.037 0.000 0.895 121 D CB 1.304 42.146 40.800 0.070 0.000 1.097 121 D HN 0.176 nan 8.370 nan 0.000 0.489 122 E N 1.597 121.807 120.200 0.016 0.000 2.418 122 E HA -0.111 4.238 4.350 -0.002 0.000 0.197 122 E C 1.849 178.456 176.600 0.013 0.000 1.026 122 E CA 0.836 57.242 56.400 0.012 0.000 0.862 122 E CB 0.065 29.768 29.700 0.005 0.000 0.799 122 E HN 0.625 nan 8.360 nan 0.000 0.518 123 T N -1.649 112.913 114.554 0.013 0.000 2.995 123 T HA -0.109 4.240 4.350 -0.002 0.000 0.269 123 T C 1.439 176.157 174.700 0.030 0.000 1.091 123 T CA 1.027 63.133 62.100 0.011 0.000 1.128 123 T CB -0.382 68.482 68.868 -0.007 0.000 0.891 123 T HN 0.335 nan 8.240 nan 0.000 0.492 124 I N -0.183 120.416 120.570 0.048 0.000 3.707 124 I HA 0.443 4.612 4.170 -0.002 0.000 0.330 124 I C 1.633 177.779 176.117 0.048 0.000 1.572 124 I CA -0.380 60.960 61.300 0.066 0.000 1.104 124 I CB 0.111 38.181 38.000 0.117 0.000 1.240 124 I HN 0.114 nan 8.210 nan 0.000 0.475 125 S N 0.479 116.197 115.700 0.029 0.000 2.447 125 S HA -0.011 4.458 4.470 -0.002 0.000 0.233 125 S C 1.195 175.799 174.600 0.007 0.000 1.006 125 S CA 0.820 59.030 58.200 0.016 0.000 0.957 125 S CB -0.465 62.741 63.200 0.010 0.000 0.773 125 S HN 0.615 nan 8.310 nan 0.000 0.507 126 N N 1.098 119.802 118.700 0.008 0.000 2.238 126 N HA 0.231 4.970 4.740 -0.002 0.000 0.222 126 N C -0.832 174.676 175.510 -0.004 0.000 1.133 126 N CA 0.031 53.078 53.050 -0.006 0.000 0.854 126 N CB 1.158 39.643 38.487 -0.004 0.000 1.041 126 N HN 0.251 nan 8.380 nan 0.000 0.510 127 V N 4.307 124.231 119.914 0.017 0.000 2.408 127 V HA 0.194 4.313 4.120 -0.002 0.000 0.267 127 V C -1.872 174.231 176.094 0.015 0.000 1.047 127 V CA -1.464 60.855 62.300 0.032 0.000 0.937 127 V CB 1.072 32.938 31.823 0.072 0.000 0.999 127 V HN 0.030 nan 8.190 nan 0.000 0.472 128 P HA 0.178 nan 4.420 nan 0.000 0.266 128 P C -0.637 176.709 177.300 0.076 0.000 1.195 128 P CA 0.245 63.328 63.100 -0.030 0.000 0.768 128 P CB 0.935 32.569 31.700 -0.110 0.000 0.838 129 I N 3.079 123.737 120.570 0.147 0.000 2.406 129 I HA 0.255 4.424 4.170 -0.002 0.000 0.290 129 I C 0.010 176.307 176.117 0.299 0.000 0.999 129 I CA -1.111 60.293 61.300 0.174 0.000 1.124 129 I CB 1.860 39.917 38.000 0.095 0.000 1.289 129 I HN 0.178 nan 8.210 nan 0.000 0.441 130 L N 8.544 129.916 121.223 0.249 0.000 2.287 130 L HA 0.569 4.908 4.340 -0.002 0.000 0.287 130 L C -0.720 176.215 176.870 0.109 0.000 1.022 130 L CA -0.028 54.949 54.840 0.229 0.000 0.814 130 L CB 0.930 43.059 42.059 0.117 0.000 1.217 130 L HN 0.378 nan 8.230 nan 0.000 0.420 131 I N 6.388 127.004 120.570 0.077 0.000 2.315 131 I HA 0.286 4.455 4.170 -0.002 0.000 0.291 131 I C -0.591 175.553 176.117 0.045 0.000 1.006 131 I CA -0.438 60.908 61.300 0.076 0.000 1.265 131 I CB 1.116 39.114 38.000 -0.004 0.000 1.387 131 I HN 0.473 nan 8.210 nan 0.000 0.475 132 L N 6.085 127.325 121.223 0.030 0.000 2.265 132 L HA 0.438 4.777 4.340 -0.002 0.000 0.289 132 L C 0.769 177.622 176.870 -0.029 0.000 1.033 132 L CA -0.503 54.342 54.840 0.010 0.000 0.814 132 L CB 1.365 43.411 42.059 -0.022 0.000 1.203 132 L HN 0.694 nan 8.230 nan 0.000 0.423 133 G N 2.106 110.881 108.800 -0.042 0.000 2.621 133 G HA2 0.097 4.056 3.960 -0.002 0.000 0.306 133 G HA3 0.097 4.056 3.960 -0.002 0.000 0.306 133 G C -0.202 174.674 174.900 -0.040 0.000 0.893 133 G CA -0.255 44.797 45.100 -0.080 0.000 1.486 133 G HN 0.562 nan 8.290 nan 0.000 0.477 134 N N 1.214 119.885 118.700 -0.047 0.000 2.495 134 N HA 0.298 5.037 4.740 -0.002 0.000 0.280 134 N C 0.644 176.135 175.510 -0.032 0.000 1.168 134 N CA -0.520 52.513 53.050 -0.028 0.000 0.978 134 N CB 0.526 38.983 38.487 -0.050 0.000 1.191 134 N HN 0.477 nan 8.380 nan 0.000 0.497 135 K N 0.691 121.084 120.400 -0.012 0.000 3.299 135 K HA -0.137 4.182 4.320 -0.002 0.000 0.284 135 K C 0.802 177.396 176.600 -0.010 0.000 1.235 135 K CA 0.810 57.090 56.287 -0.012 0.000 0.833 135 K CB -2.211 30.271 32.500 -0.028 0.000 1.330 135 K HN 0.692 nan 8.250 nan 0.000 0.510 136 I N -1.398 119.171 120.570 -0.001 0.000 3.176 136 I HA -0.142 4.027 4.170 -0.002 0.000 0.275 136 I C 1.809 177.930 176.117 0.006 0.000 1.298 136 I CA 1.369 62.668 61.300 -0.001 0.000 1.445 136 I CB -0.260 37.741 38.000 0.001 0.000 1.075 136 I HN 0.183 nan 8.210 nan 0.000 0.482 137 D N 1.766 122.172 120.400 0.010 0.000 2.219 137 D HA -0.163 4.476 4.640 -0.002 0.000 0.205 137 D C 0.863 177.169 176.300 0.010 0.000 0.970 137 D CA 0.375 54.382 54.000 0.011 0.000 0.851 137 D CB -0.251 40.557 40.800 0.014 0.000 0.943 137 D HN 0.462 nan 8.370 nan 0.000 0.488 138 R N 0.792 121.297 120.500 0.007 0.000 2.543 138 R HA 0.138 4.477 4.340 -0.002 0.000 0.277 138 R C 1.587 177.898 176.300 0.018 0.000 1.074 138 R CA 0.470 56.576 56.100 0.011 0.000 1.076 138 R CB 0.676 30.979 30.300 0.005 0.000 0.993 138 R HN 0.172 nan 8.270 nan 0.000 0.459 139 T N -2.557 112.012 114.554 0.025 0.000 3.067 139 T HA -0.083 4.266 4.350 -0.002 0.000 0.261 139 T C 0.924 175.655 174.700 0.052 0.000 1.110 139 T CA 0.772 62.891 62.100 0.031 0.000 1.113 139 T CB -0.042 68.842 68.868 0.026 0.000 0.917 139 T HN 0.654 nan 8.240 nan 0.000 0.499 140 D N 1.837 122.280 120.400 0.071 0.000 2.340 140 D HA 0.269 4.908 4.640 -0.002 0.000 0.220 140 D C 0.730 177.120 176.300 0.150 0.000 1.039 140 D CA -0.164 53.926 54.000 0.150 0.000 0.866 140 D CB -0.527 40.387 40.800 0.191 0.000 0.913 140 D HN 0.581 nan 8.370 nan 0.000 0.523 141 A N 1.734 124.582 122.820 0.046 0.000 2.492 141 A HA 0.373 4.692 4.320 -0.002 0.000 0.254 141 A C 0.959 178.560 177.584 0.029 0.000 1.091 141 A CA -0.670 51.361 52.037 -0.011 0.000 0.768 141 A CB -0.365 18.625 19.000 -0.017 0.000 1.028 141 A HN 0.455 nan 8.150 nan 0.000 0.498 142 I N 1.359 121.935 120.570 0.010 0.000 2.938 142 I HA 0.352 4.521 4.170 -0.002 0.000 0.285 142 I C 0.727 176.849 176.117 0.010 0.000 1.182 142 I CA -0.193 61.140 61.300 0.055 0.000 1.388 142 I CB 0.571 38.610 38.000 0.066 0.000 1.390 142 I HN 0.674 nan 8.210 nan 0.000 0.600 143 S N 2.560 118.271 115.700 0.019 0.000 2.624 143 S HA 0.084 4.553 4.470 -0.002 0.000 0.263 143 S C 0.865 175.447 174.600 -0.030 0.000 1.287 143 S CA -0.115 58.083 58.200 -0.002 0.000 0.990 143 S CB 1.483 64.690 63.200 0.011 0.000 0.950 143 S HN 0.887 nan 8.310 nan 0.000 0.561 144 E N 0.338 120.509 120.200 -0.049 0.000 2.110 144 E HA -0.226 4.123 4.350 -0.002 0.000 0.193 144 E C 1.865 178.424 176.600 -0.068 0.000 0.988 144 E CA 1.298 57.643 56.400 -0.091 0.000 0.804 144 E CB -0.149 29.485 29.700 -0.110 0.000 0.745 144 E HN 0.857 nan 8.360 nan 0.000 0.458 145 E N 0.274 120.473 120.200 -0.001 0.000 2.077 145 E HA -0.241 4.108 4.350 -0.002 0.000 0.193 145 E C 2.013 178.669 176.600 0.093 0.000 0.989 145 E CA 1.184 57.636 56.400 0.086 0.000 0.800 145 E CB 0.059 29.816 29.700 0.095 0.000 0.746 145 E HN -0.049 nan 8.360 nan 0.000 0.452 146 K N 0.682 121.115 120.400 0.055 0.000 2.057 146 K HA -0.152 4.167 4.320 -0.002 0.000 0.207 146 K C 2.053 178.687 176.600 0.056 0.000 1.049 146 K CA 0.794 57.123 56.287 0.069 0.000 0.931 146 K CB -0.584 31.957 32.500 0.068 0.000 0.714 146 K HN 0.109 nan 8.250 nan 0.000 0.440 147 L N 1.206 122.413 121.223 -0.028 0.000 1.970 147 L HA -0.162 4.177 4.340 -0.002 0.000 0.212 147 L C 2.089 178.883 176.870 -0.126 0.000 1.071 147 L CA 1.883 56.635 54.840 -0.147 0.000 0.751 147 L CB -0.518 41.381 42.059 -0.268 0.000 0.889 147 L HN 0.150 nan 8.230 nan 0.000 0.432 148 R N -0.682 119.724 120.500 -0.156 0.000 2.096 148 R HA -0.168 4.171 4.340 -0.002 0.000 0.235 148 R C 2.145 178.438 176.300 -0.013 0.000 1.127 148 R CA 1.681 57.630 56.100 -0.252 0.000 0.968 148 R CB -0.328 29.561 30.300 -0.686 0.000 0.861 148 R HN 0.561 nan 8.270 nan 0.000 0.440 149 E N 0.549 120.859 120.200 0.183 0.000 2.028 149 E HA -0.161 4.188 4.350 -0.002 0.000 0.191 149 E C 2.042 178.757 176.600 0.192 0.000 0.988 149 E CA 1.089 57.642 56.400 0.255 0.000 0.799 149 E CB -0.089 29.734 29.700 0.205 0.000 0.755 149 E HN 0.284 nan 8.360 nan 0.000 0.447 150 I N 0.226 120.922 120.570 0.209 0.000 2.264 150 I HA -0.240 3.929 4.170 -0.002 0.000 0.248 150 I C 1.586 177.855 176.117 0.253 0.000 1.111 150 I CA 1.020 62.462 61.300 0.236 0.000 1.382 150 I CB -0.034 38.152 38.000 0.310 0.000 1.060 150 I HN 0.070 nan 8.210 nan 0.000 0.418 151 F N 0.590 120.535 119.950 -0.008 0.000 2.776 151 F HA 0.255 4.781 4.527 -0.002 0.000 0.300 151 F C 1.734 177.510 175.800 -0.040 0.000 1.116 151 F CA 0.340 58.319 58.000 -0.035 0.000 1.375 151 F CB -0.457 38.505 39.000 -0.064 0.000 1.109 151 F HN 0.137 nan 8.300 nan 0.000 0.585 152 G N 0.970 109.856 108.800 0.144 0.000 2.246 152 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.273 152 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.273 152 G C 0.859 175.793 174.900 0.057 0.000 1.055 152 G CA 0.399 45.556 45.100 0.094 0.000 0.851 152 G HN 0.439 nan 8.290 nan 0.000 0.500 153 L N -1.308 119.909 121.223 -0.010 0.000 2.567 153 L HA 0.256 4.595 4.340 -0.002 0.000 0.225 153 L C 1.143 177.902 176.870 -0.185 0.000 1.119 153 L CA -0.359 54.409 54.840 -0.120 0.000 0.871 153 L CB -0.017 41.920 42.059 -0.203 0.000 1.036 153 L HN 0.303 nan 8.230 nan 0.000 0.459 154 Y N 0.679 120.972 120.300 -0.012 0.000 2.620 154 Y HA 0.253 4.802 4.550 -0.002 0.000 0.330 154 Y C 1.566 177.456 175.900 -0.016 0.000 1.186 154 Y CA 0.983 59.071 58.100 -0.021 0.000 1.467 154 Y CB 0.409 38.858 38.460 -0.017 0.000 1.262 154 Y HN 0.204 nan 8.280 nan 0.000 0.550 155 G N 2.201 111.067 108.800 0.110 0.000 2.205 155 G HA2 -0.392 3.567 3.960 -0.002 0.000 0.261 155 G HA3 -0.392 3.567 3.960 -0.002 0.000 0.261 155 G C 1.024 175.937 174.900 0.021 0.000 0.980 155 G CA 0.825 45.961 45.100 0.060 0.000 0.632 155 G HN 0.577 nan 8.290 nan 0.000 0.533 156 Q N 0.925 120.722 119.800 -0.006 0.000 2.349 156 Q HA 0.246 4.585 4.340 -0.002 0.000 0.209 156 Q C 1.775 177.754 176.000 -0.035 0.000 0.920 156 Q CA 1.618 57.409 55.803 -0.021 0.000 0.901 156 Q CB 0.058 28.777 28.738 -0.032 0.000 1.021 156 Q HN 0.794 nan 8.270 nan 0.000 0.519 157 T N -1.920 112.592 114.554 -0.070 0.000 2.899 157 T HA 0.248 4.597 4.350 -0.002 0.000 0.295 157 T C 0.877 175.558 174.700 -0.031 0.000 1.033 157 T CA 0.079 62.126 62.100 -0.088 0.000 1.084 157 T CB 1.373 70.131 68.868 -0.185 0.000 0.979 157 T HN 0.290 nan 8.240 nan 0.000 0.532 158 T N -2.267 112.298 114.554 0.018 0.000 3.054 158 T HA 0.545 4.894 4.350 -0.002 0.000 0.255 158 T C 0.987 175.768 174.700 0.136 0.000 1.035 158 T CA -0.019 62.138 62.100 0.095 0.000 0.941 158 T CB -0.454 68.502 68.868 0.147 0.000 1.026 158 T HN 1.780 nan 8.240 nan 0.000 0.533 159 G N 1.297 110.144 108.800 0.079 0.000 2.885 159 G HA2 -0.053 3.906 3.960 -0.002 0.000 0.685 159 G HA3 -0.053 3.906 3.960 -0.002 0.000 0.685 159 G C -0.151 174.844 174.900 0.159 0.000 1.216 159 G CA -0.651 44.504 45.100 0.090 0.000 0.790 159 G HN 0.163 nan 8.290 nan 0.000 0.631 160 K N 0.554 120.981 120.400 0.044 0.000 2.459 160 K HA 0.162 4.481 4.320 -0.002 0.000 0.193 160 K C 1.884 178.695 176.600 0.351 0.000 1.030 160 K CA 0.622 56.964 56.287 0.092 0.000 1.026 160 K CB 0.353 32.815 32.500 -0.063 0.000 0.809 160 K HN 0.703 nan 8.250 nan 0.000 0.504 161 G N 0.952 109.914 108.800 0.271 0.000 2.508 161 G HA2 0.028 3.987 3.960 -0.002 0.000 0.278 161 G HA3 0.028 3.987 3.960 -0.002 0.000 0.278 161 G C -0.278 174.756 174.900 0.224 0.000 1.389 161 G CA -0.611 44.620 45.100 0.218 0.000 1.050 161 G HN 0.097 nan 8.290 nan 0.000 0.522 162 N N 0.533 119.301 118.700 0.114 0.000 2.602 162 N HA 0.294 5.033 4.740 -0.002 0.000 0.238 162 N C -0.668 174.880 175.510 0.063 0.000 1.084 162 N CA -0.011 53.061 53.050 0.037 0.000 0.952 162 N CB 1.341 39.821 38.487 -0.011 0.000 1.244 162 N HN 0.118 nan 8.380 nan 0.000 0.512 163 V N 1.336 121.321 119.914 0.118 0.000 2.384 163 V HA 0.316 4.435 4.120 -0.002 0.000 0.287 163 V C 0.919 177.122 176.094 0.182 0.000 1.020 163 V CA -0.999 61.394 62.300 0.156 0.000 0.850 163 V CB 1.262 33.217 31.823 0.220 0.000 0.987 163 V HN 0.547 nan 8.190 nan 0.000 0.436 164 T N 2.226 116.854 114.554 0.122 0.000 2.898 164 T HA 0.362 4.711 4.350 -0.002 0.000 0.301 164 T C 1.258 176.061 174.700 0.172 0.000 1.049 164 T CA -0.415 61.764 62.100 0.131 0.000 1.095 164 T CB 0.802 69.709 68.868 0.065 0.000 0.976 164 T HN 0.385 nan 8.240 nan 0.000 0.539 165 L N 0.923 122.255 121.223 0.182 0.000 2.081 165 L HA -0.157 4.182 4.340 -0.002 0.000 0.212 165 L C 2.883 179.789 176.870 0.059 0.000 1.080 165 L CA 1.669 56.569 54.840 0.099 0.000 0.754 165 L CB -0.525 41.578 42.059 0.074 0.000 0.893 165 L HN 0.814 nan 8.230 nan 0.000 0.433 166 K N -0.154 120.281 120.400 0.058 0.000 1.985 166 K HA -0.247 4.072 4.320 -0.002 0.000 0.210 166 K C 2.030 178.655 176.600 0.043 0.000 1.047 166 K CA 1.642 57.953 56.287 0.041 0.000 0.932 166 K CB -0.190 32.331 32.500 0.035 0.000 0.716 166 K HN 0.030 nan 8.250 nan 0.000 0.439 167 E N 1.093 121.326 120.200 0.054 0.000 2.204 167 E HA -0.070 4.279 4.350 -0.002 0.000 0.195 167 E C -0.077 176.559 176.600 0.059 0.000 0.990 167 E CA 0.680 57.113 56.400 0.055 0.000 0.821 167 E CB -0.037 29.701 29.700 0.063 0.000 0.750 167 E HN 0.136 nan 8.360 nan 0.000 0.477 168 L N 1.552 122.815 121.223 0.066 0.000 2.371 168 L HA 0.182 4.521 4.340 -0.002 0.000 0.272 168 L C 0.221 177.109 176.870 0.031 0.000 1.124 168 L CA -0.309 54.562 54.840 0.053 0.000 0.816 168 L CB 0.704 42.789 42.059 0.043 0.000 1.129 168 L HN 0.022 nan 8.230 nan 0.000 0.448 169 N N 3.149 121.864 118.700 0.026 0.000 2.453 169 N HA 0.455 5.194 4.740 -0.002 0.000 0.270 169 N C -0.370 175.145 175.510 0.009 0.000 1.195 169 N CA 0.029 53.090 53.050 0.017 0.000 0.902 169 N CB 1.040 39.538 38.487 0.019 0.000 1.186 169 N HN 0.651 nan 8.380 nan 0.000 0.510 170 A N -0.308 122.513 122.820 0.001 0.000 2.456 170 A HA 0.414 4.733 4.320 -0.002 0.000 0.294 170 A C -1.257 176.306 177.584 -0.036 0.000 1.057 170 A CA -0.827 51.205 52.037 -0.009 0.000 0.623 170 A CB 1.264 20.264 19.000 0.000 0.000 1.338 170 A HN 0.093 nan 8.150 nan 0.000 0.464 171 R N 0.565 121.041 120.500 -0.040 0.000 2.308 171 R HA 0.463 4.802 4.340 -0.002 0.000 0.305 171 R C -2.678 173.571 176.300 -0.085 0.000 1.053 171 R CA -1.485 54.571 56.100 -0.073 0.000 0.957 171 R CB 0.397 30.672 30.300 -0.041 0.000 1.022 171 R HN 0.410 nan 8.270 nan 0.000 0.461 172 P HA 0.069 nan 4.420 nan 0.000 0.267 172 P C -0.735 176.647 177.300 0.137 0.000 1.209 172 P CA 0.320 63.312 63.100 -0.180 0.000 0.763 172 P CB 0.484 31.613 31.700 -0.952 0.000 0.816 173 M N 2.359 122.136 119.600 0.295 0.000 2.322 173 M HA 0.366 4.845 4.480 -0.002 0.000 0.285 173 M C -1.567 174.717 176.300 -0.026 0.000 1.119 173 M CA -0.331 55.105 55.300 0.226 0.000 0.953 173 M CB 2.075 34.713 32.600 0.063 0.000 1.701 173 M HN 0.142 nan 8.290 nan 0.000 0.479 174 E N 2.251 122.236 120.200 -0.359 0.000 2.429 174 E HA 0.623 4.972 4.350 -0.002 0.000 0.276 174 E C -1.721 174.650 176.600 -0.382 0.000 0.953 174 E CA -0.577 55.448 56.400 -0.625 0.000 0.787 174 E CB 2.931 31.841 29.700 -1.316 0.000 1.307 174 E HN 0.522 nan 8.360 nan 0.000 0.458 175 V N 2.079 121.729 119.914 -0.441 0.000 2.459 175 V HA 0.518 4.637 4.120 -0.002 0.000 0.295 175 V C -0.790 175.024 176.094 -0.467 0.000 1.029 175 V CA -0.545 61.565 62.300 -0.316 0.000 0.874 175 V CB 0.773 32.400 31.823 -0.327 0.000 0.985 175 V HN 0.460 nan 8.190 nan 0.000 0.438 176 F N 4.267 124.101 119.950 -0.193 0.000 2.536 176 F HA 0.589 5.115 4.527 -0.002 0.000 0.322 176 F C 0.106 175.853 175.800 -0.088 0.000 1.144 176 F CA -0.846 57.075 58.000 -0.133 0.000 0.924 176 F CB 2.013 40.957 39.000 -0.093 0.000 1.181 176 F HN 0.246 nan 8.300 nan 0.000 0.438 177 M N 4.022 123.646 119.600 0.040 0.000 2.217 177 M HA 0.418 4.897 4.480 -0.002 0.000 0.354 177 M C -0.039 176.309 176.300 0.079 0.000 1.225 177 M CA -0.317 54.997 55.300 0.023 0.000 1.137 177 M CB 0.315 32.902 32.600 -0.022 0.000 1.576 177 M HN 0.807 nan 8.290 nan 0.000 0.461 178 C N 0.240 119.583 119.300 0.073 0.000 3.332 178 C HA 0.853 5.312 4.460 -0.002 0.000 0.329 178 C C -0.131 174.912 174.990 0.088 0.000 1.434 178 C CA -1.002 58.081 59.018 0.109 0.000 1.314 178 C CB 1.826 29.686 27.740 0.200 0.000 1.664 178 C HN 0.873 nan 8.230 nan 0.000 0.457 179 S N 0.501 116.271 115.700 0.116 0.000 2.653 179 S HA 0.464 4.933 4.470 -0.002 0.000 0.272 179 S C 0.518 175.228 174.600 0.182 0.000 1.221 179 S CA -0.355 57.906 58.200 0.101 0.000 1.149 179 S CB 0.727 63.964 63.200 0.061 0.000 1.029 179 S HN 0.930 nan 8.310 nan 0.000 0.481 180 V N 5.464 125.480 119.914 0.169 0.000 2.287 180 V HA -0.150 3.969 4.120 -0.002 0.000 0.248 180 V C 2.370 178.553 176.094 0.148 0.000 1.053 180 V CA 2.005 64.407 62.300 0.169 0.000 1.027 180 V CB -0.700 31.088 31.823 -0.059 0.000 0.646 180 V HN 0.788 nan 8.190 nan 0.000 0.447 181 L N 0.118 121.385 121.223 0.073 0.000 2.042 181 L HA -0.148 4.191 4.340 -0.002 0.000 0.210 181 L C 2.146 179.051 176.870 0.059 0.000 1.076 181 L CA 1.959 56.830 54.840 0.051 0.000 0.749 181 L CB -0.553 41.523 42.059 0.028 0.000 0.893 181 L HN 0.173 nan 8.230 nan 0.000 0.432 182 K N 0.348 120.787 120.400 0.064 0.000 2.458 182 K HA 0.136 4.455 4.320 -0.002 0.000 0.194 182 K C 0.092 176.718 176.600 0.044 0.000 1.024 182 K CA 0.015 56.327 56.287 0.042 0.000 1.108 182 K CB -0.155 32.362 32.500 0.028 0.000 0.846 182 K HN 0.347 nan 8.250 nan 0.000 0.518 183 R N 1.434 122.002 120.500 0.112 0.000 3.416 183 R HA -0.204 4.135 4.340 -0.002 0.000 0.263 183 R C -0.074 176.165 176.300 -0.102 0.000 1.053 183 R CA 0.714 56.867 56.100 0.089 0.000 0.705 183 R CB -2.112 28.191 30.300 0.005 0.000 1.124 183 R HN 0.525 nan 8.270 nan 0.000 0.444 184 Q N -1.071 118.693 119.800 -0.059 0.000 2.359 184 Q HA 0.523 4.862 4.340 -0.002 0.000 0.274 184 Q C 0.555 176.516 176.000 -0.065 0.000 1.074 184 Q CA -0.184 55.561 55.803 -0.098 0.000 0.810 184 Q CB 2.500 31.224 28.738 -0.024 0.000 1.342 184 Q HN 0.188 nan 8.270 nan 0.000 0.427 185 G N 2.140 110.893 108.800 -0.080 0.000 2.383 185 G HA2 -0.424 3.535 3.960 -0.002 0.000 0.229 185 G HA3 -0.424 3.535 3.960 -0.002 0.000 0.229 185 G C 0.452 175.379 174.900 0.046 0.000 1.089 185 G CA 0.627 45.742 45.100 0.024 0.000 0.640 185 G HN 0.912 nan 8.290 nan 0.000 0.510 186 Y N 0.475 120.827 120.300 0.087 0.000 2.337 186 Y HA 0.402 4.951 4.550 -0.002 0.000 0.293 186 Y C 2.493 178.437 175.900 0.073 0.000 1.123 186 Y CA 1.194 59.352 58.100 0.096 0.000 1.201 186 Y CB -1.104 37.440 38.460 0.139 0.000 1.011 186 Y HN 0.324 nan 8.280 nan 0.000 0.545 187 G N 0.642 109.304 108.800 -0.230 0.000 2.442 187 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.219 187 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.219 187 G C 1.558 176.231 174.900 -0.377 0.000 1.141 187 G CA 0.996 45.753 45.100 -0.571 0.000 0.763 187 G HN 0.566 nan 8.290 nan 0.000 0.554 188 E N 0.126 120.174 120.200 -0.252 0.000 2.106 188 E HA -0.019 4.330 4.350 -0.002 0.000 0.192 188 E C 2.628 178.913 176.600 -0.524 0.000 0.984 188 E CA 0.931 57.193 56.400 -0.231 0.000 0.806 188 E CB -0.428 29.238 29.700 -0.056 0.000 0.750 188 E HN 0.335 nan 8.360 nan 0.000 0.458 189 G N -0.093 108.248 108.800 -0.765 0.000 2.402 189 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.216 189 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.216 189 G C 1.244 175.954 174.900 -0.317 0.000 1.162 189 G CA 0.436 44.849 45.100 -1.146 0.000 0.777 189 G HN 0.239 nan 8.290 nan 0.000 0.539 190 F N 0.932 120.759 119.950 -0.205 0.000 2.134 190 F HA 0.040 4.567 4.527 -0.002 0.000 0.299 190 F C 2.998 178.744 175.800 -0.090 0.000 1.097 190 F CA 1.248 59.205 58.000 -0.072 0.000 1.264 190 F CB -0.018 38.945 39.000 -0.061 0.000 1.001 190 F HN -0.031 nan 8.300 nan 0.000 0.479 191 R N -1.050 119.462 120.500 0.020 0.000 2.081 191 R HA -0.240 4.099 4.340 -0.002 0.000 0.235 191 R C 2.049 178.338 176.300 -0.019 0.000 1.131 191 R CA 1.855 57.938 56.100 -0.028 0.000 0.960 191 R CB -1.010 29.242 30.300 -0.080 0.000 0.856 191 R HN 0.450 nan 8.270 nan 0.000 0.436 192 W N 1.673 122.875 121.300 -0.164 0.000 2.315 192 W HA -0.260 4.399 4.660 -0.002 0.000 0.323 192 W C 1.859 178.356 176.519 -0.036 0.000 1.233 192 W CA 1.339 58.638 57.345 -0.077 0.000 1.267 192 W CB -0.617 28.834 29.460 -0.016 0.000 1.160 192 W HN 0.039 nan 8.180 nan 0.000 0.474 193 L N 1.931 123.028 121.223 -0.209 0.000 2.127 193 L HA -0.203 4.136 4.340 -0.002 0.000 0.211 193 L C 2.792 179.469 176.870 -0.322 0.000 1.089 193 L CA 2.810 57.382 54.840 -0.447 0.000 0.757 193 L CB -1.324 40.692 42.059 -0.073 0.000 0.899 193 L HN 0.258 nan 8.230 nan 0.000 0.434 194 S N -0.502 115.083 115.700 -0.191 0.000 2.419 194 S HA -0.307 4.162 4.470 -0.002 0.000 0.235 194 S C 1.850 176.307 174.600 -0.239 0.000 1.019 194 S CA 1.083 59.212 58.200 -0.117 0.000 0.982 194 S CB -0.891 62.295 63.200 -0.024 0.000 0.789 194 S HN 0.813 nan 8.310 nan 0.000 0.490 195 Q N -0.287 119.234 119.800 -0.464 0.000 2.291 195 Q HA -0.130 4.209 4.340 -0.002 0.000 0.206 195 Q C 0.901 176.525 176.000 -0.626 0.000 0.976 195 Q CA 1.292 56.747 55.803 -0.580 0.000 0.875 195 Q CB -0.648 27.623 28.738 -0.780 0.000 0.927 195 Q HN 0.745 nan 8.270 nan 0.000 0.450 196 Y N 0.345 120.505 120.300 -0.233 0.000 2.458 196 Y HA 0.317 4.866 4.550 -0.002 0.000 0.256 196 Y C 0.268 176.102 175.900 -0.110 0.000 1.159 196 Y CA -0.748 57.245 58.100 -0.178 0.000 1.261 196 Y CB 0.732 39.045 38.460 -0.245 0.000 1.119 196 Y HN 0.072 nan 8.280 nan 0.000 0.524 197 I N 1.041 121.610 120.570 -0.001 0.000 2.354 197 I HA 0.215 4.384 4.170 -0.002 0.000 0.292 197 I C 0.249 176.364 176.117 -0.004 0.000 0.989 197 I CA -0.831 60.477 61.300 0.013 0.000 1.188 197 I CB 0.532 38.545 38.000 0.023 0.000 1.342 197 I HN 0.117 nan 8.210 nan 0.000 0.457 198 D N 0.000 120.402 120.400 0.003 0.000 6.856 198 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 198 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 198 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 198 D HN 0.000 nan 8.370 nan 0.000 0.683