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 2wcv_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLKTISPLIS PELLKVLAEM GHGDEIIFSD AHFPAHSMGP QVIRADGLLV DATA SEQUENCE SDLLQAIIPL FELDSYAPPL VMMAAVEGDT LDPEVERRYR NALSXXAPCP DATA SEQUENCE DIIRINRFAF YERAQKAFAI VITGERAKYG NILLKKGVTP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 L N 1.211 122.437 121.223 0.006 0.000 2.506 2 L HA 0.623 4.962 4.340 -0.001 0.000 0.257 2 L C -1.047 175.826 176.870 0.004 0.000 0.964 2 L CA -0.409 54.434 54.840 0.005 0.000 0.836 2 L CB 2.578 44.641 42.059 0.007 0.000 1.384 2 L HN 0.723 nan 8.230 nan 0.000 0.410 3 K N 0.416 120.818 120.400 0.003 0.000 2.258 3 K HA 0.416 4.735 4.320 -0.001 0.000 0.264 3 K C 0.633 177.234 176.600 0.002 0.000 1.007 3 K CA 0.801 57.089 56.287 0.002 0.000 0.941 3 K CB 0.396 32.897 32.500 0.002 0.000 0.966 3 K HN 0.864 nan 8.250 nan 0.000 0.480 4 T N -1.841 112.714 114.554 0.001 0.000 8.089 4 T HA -0.225 4.124 4.350 -0.001 0.000 0.315 4 T C 0.039 174.740 174.700 0.002 0.000 2.025 4 T CA 1.119 63.219 62.100 0.001 0.000 3.021 4 T CB -1.971 66.898 68.868 0.001 0.000 2.356 4 T HN 0.505 nan 8.240 nan 0.000 1.220 5 I N 0.900 121.471 120.570 0.003 0.000 2.608 5 I HA 0.527 4.696 4.170 -0.001 0.000 0.295 5 I C 0.562 176.680 176.117 0.002 0.000 1.049 5 I CA -1.095 60.208 61.300 0.004 0.000 1.063 5 I CB 2.094 40.099 38.000 0.007 0.000 1.248 5 I HN 0.251 nan 8.210 nan 0.000 0.424 6 S N 6.610 122.310 115.700 -0.001 0.000 2.525 6 S HA 0.166 4.635 4.470 -0.001 0.000 0.285 6 S C -1.266 173.333 174.600 -0.001 0.000 1.283 6 S CA -0.879 57.319 58.200 -0.005 0.000 1.072 6 S CB 0.578 63.770 63.200 -0.014 0.000 0.867 6 S HN 0.485 nan 8.310 nan 0.000 0.492 7 P HA 0.037 nan 4.420 nan 0.000 0.245 7 P C 0.985 178.287 177.300 0.004 0.000 1.212 7 P CA 0.107 63.209 63.100 0.003 0.000 0.774 7 P CB 0.173 31.875 31.700 0.002 0.000 0.999 8 L N -0.412 120.811 121.223 -0.000 0.000 2.395 8 L HA 0.112 4.452 4.340 -0.001 0.000 0.218 8 L C 1.356 178.232 176.870 0.009 0.000 1.130 8 L CA 0.653 55.493 54.840 0.000 0.000 0.826 8 L CB -0.617 41.435 42.059 -0.011 0.000 0.941 8 L HN -0.096 nan 8.230 nan 0.000 0.451 9 I N -0.031 120.545 120.570 0.011 0.000 2.312 9 I HA 0.110 4.279 4.170 -0.001 0.000 0.291 9 I C 0.760 176.891 176.117 0.024 0.000 1.031 9 I CA -0.416 60.898 61.300 0.024 0.000 1.293 9 I CB 0.745 38.759 38.000 0.024 0.000 1.403 9 I HN 0.095 nan 8.210 nan 0.000 0.484 10 S N 7.797 123.513 115.700 0.027 0.000 2.584 10 S HA 0.230 4.699 4.470 -0.001 0.000 0.270 10 S C -1.351 173.263 174.600 0.024 0.000 1.346 10 S CA -1.018 57.196 58.200 0.023 0.000 1.018 10 S CB 0.701 63.914 63.200 0.022 0.000 0.899 10 S HN 0.481 nan 8.310 nan 0.000 0.542 11 P HA -0.162 nan 4.420 nan 0.000 0.216 11 P C 1.238 178.554 177.300 0.027 0.000 1.150 11 P CA 1.454 64.567 63.100 0.022 0.000 0.837 11 P CB 0.081 31.792 31.700 0.018 0.000 0.786 12 E N 0.012 120.228 120.200 0.026 0.000 2.106 12 E HA -0.146 4.203 4.350 -0.001 0.000 0.192 12 E C 1.897 178.519 176.600 0.037 0.000 0.984 12 E CA 0.629 57.048 56.400 0.031 0.000 0.806 12 E CB -1.157 28.558 29.700 0.026 0.000 0.750 12 E HN 0.066 nan 8.360 nan 0.000 0.458 13 L N -0.167 121.075 121.223 0.032 0.000 2.156 13 L HA 0.035 4.375 4.340 -0.001 0.000 0.208 13 L C 2.012 178.908 176.870 0.042 0.000 1.095 13 L CA 1.191 56.051 54.840 0.033 0.000 0.770 13 L CB -0.586 41.495 42.059 0.037 0.000 0.914 13 L HN 0.282 nan 8.230 nan 0.000 0.439 14 L N -0.127 121.120 121.223 0.040 0.000 2.083 14 L HA -0.198 4.142 4.340 -0.001 0.000 0.209 14 L C 2.571 179.464 176.870 0.039 0.000 1.083 14 L CA 1.873 56.736 54.840 0.039 0.000 0.752 14 L CB -0.761 41.316 42.059 0.031 0.000 0.899 14 L HN 0.386 nan 8.230 nan 0.000 0.433 15 K N -1.219 119.205 120.400 0.041 0.000 2.025 15 K HA -0.116 4.204 4.320 -0.001 0.000 0.207 15 K C 1.936 178.571 176.600 0.058 0.000 1.049 15 K CA 1.608 57.923 56.287 0.047 0.000 0.933 15 K CB -0.081 32.450 32.500 0.052 0.000 0.714 15 K HN 0.214 nan 8.250 nan 0.000 0.438 16 V N 2.140 122.100 119.914 0.075 0.000 2.287 16 V HA -0.278 3.841 4.120 -0.001 0.000 0.248 16 V C 2.395 178.460 176.094 -0.047 0.000 1.053 16 V CA 1.728 64.086 62.300 0.096 0.000 1.027 16 V CB -0.396 31.505 31.823 0.130 0.000 0.646 16 V HN 0.325 nan 8.190 nan 0.000 0.447 17 L N 0.083 121.310 121.223 0.006 0.000 2.042 17 L HA -0.190 4.150 4.340 -0.001 0.000 0.210 17 L C 2.700 179.579 176.870 0.015 0.000 1.076 17 L CA 1.714 56.588 54.840 0.057 0.000 0.749 17 L CB -0.843 41.294 42.059 0.128 0.000 0.893 17 L HN 0.370 nan 8.230 nan 0.000 0.432 18 A N -0.328 122.494 122.820 0.004 0.000 1.969 18 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 18 A C 2.178 179.734 177.584 -0.047 0.000 1.169 18 A CA 1.458 53.487 52.037 -0.013 0.000 0.635 18 A CB -0.339 18.665 19.000 0.006 0.000 0.810 18 A HN 0.463 nan 8.150 nan 0.000 0.445 19 E N -0.632 119.532 120.200 -0.059 0.000 2.152 19 E HA -0.001 4.348 4.350 -0.001 0.000 0.192 19 E C 0.328 176.810 176.600 -0.197 0.000 0.983 19 E CA -0.007 56.365 56.400 -0.047 0.000 0.818 19 E CB -0.170 29.595 29.700 0.109 0.000 0.758 19 E HN 0.607 nan 8.360 nan 0.000 0.467 20 M N 1.011 120.331 119.600 -0.467 0.000 2.245 20 M HA 0.008 4.487 4.480 -0.001 0.000 0.335 20 M C 0.661 176.813 176.300 -0.246 0.000 1.155 20 M CA 0.293 55.245 55.300 -0.581 0.000 1.055 20 M CB 0.550 32.847 32.600 -0.506 0.000 1.670 20 M HN 0.023 nan 8.290 nan 0.000 0.447 21 G N 0.400 109.104 108.800 -0.160 0.000 3.016 21 G HA2 0.272 4.231 3.960 -0.001 0.000 0.270 21 G HA3 0.272 4.231 3.960 -0.001 0.000 0.270 21 G C -1.269 173.606 174.900 -0.042 0.000 1.352 21 G CA -0.637 44.415 45.100 -0.080 0.000 1.060 21 G HN 0.828 nan 8.290 nan 0.000 0.538 22 H N -0.546 118.434 119.070 -0.150 0.000 3.004 22 H HA 0.317 4.873 4.556 -0.001 0.000 0.316 22 H C 1.500 176.753 175.328 -0.124 0.000 1.014 22 H CA 0.915 56.858 56.048 -0.174 0.000 1.454 22 H CB 0.204 29.831 29.762 -0.226 0.000 1.472 22 H HN 0.965 nan 8.280 nan 0.000 0.571 23 G N 4.230 113.007 108.800 -0.039 0.000 2.217 23 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.246 23 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.246 23 G C 0.047 174.939 174.900 -0.014 0.000 0.990 23 G CA 0.128 45.150 45.100 -0.130 0.000 0.627 23 G HN 0.663 nan 8.290 nan 0.000 0.522 24 D N 1.690 122.099 120.400 0.016 0.000 2.414 24 D HA 0.437 5.076 4.640 -0.001 0.000 0.242 24 D C 0.562 176.927 176.300 0.108 0.000 1.129 24 D CA 0.605 54.645 54.000 0.066 0.000 0.885 24 D CB 0.700 41.496 40.800 -0.006 0.000 1.198 24 D HN 0.584 nan 8.370 nan 0.000 0.437 25 E N 0.876 121.151 120.200 0.126 0.000 2.222 25 E HA 0.593 4.943 4.350 -0.001 0.000 0.267 25 E C -0.490 176.164 176.600 0.089 0.000 0.884 25 E CA -0.721 55.743 56.400 0.107 0.000 0.764 25 E CB 2.755 32.482 29.700 0.045 0.000 1.169 25 E HN 0.332 nan 8.360 nan 0.000 0.413 26 I N 2.934 123.525 120.570 0.035 0.000 2.647 26 I HA 0.464 4.633 4.170 -0.001 0.000 0.295 26 I C -1.477 174.539 176.117 -0.169 0.000 1.078 26 I CA -0.853 60.393 61.300 -0.091 0.000 1.048 26 I CB 1.260 39.152 38.000 -0.181 0.000 1.239 26 I HN 0.530 nan 8.210 nan 0.000 0.421 27 I N 6.608 127.012 120.570 -0.276 0.000 2.441 27 I HA 0.333 4.503 4.170 -0.001 0.000 0.295 27 I C -1.275 174.568 176.117 -0.457 0.000 0.994 27 I CA -0.511 60.643 61.300 -0.243 0.000 1.144 27 I CB 1.638 39.514 38.000 -0.206 0.000 1.314 27 I HN 0.410 nan 8.210 nan 0.000 0.445 28 F N 4.439 124.307 119.950 -0.136 0.000 2.325 28 F HA 0.299 4.825 4.527 -0.001 0.000 0.369 28 F C 0.676 176.380 175.800 -0.160 0.000 1.095 28 F CA -0.488 57.420 58.000 -0.153 0.000 1.082 28 F CB 1.496 40.382 39.000 -0.190 0.000 1.289 28 F HN 0.394 nan 8.300 nan 0.000 0.462 29 S N 0.997 116.638 115.700 -0.100 0.000 2.690 29 S HA 0.587 5.056 4.470 -0.001 0.000 0.291 29 S C -0.541 174.058 174.600 -0.002 0.000 1.138 29 S CA -1.018 57.079 58.200 -0.171 0.000 1.013 29 S CB 1.437 64.394 63.200 -0.406 0.000 1.053 29 S HN 0.521 nan 8.310 nan 0.000 0.539 30 D N 0.481 120.909 120.400 0.047 0.000 2.398 30 D HA 0.487 5.127 4.640 -0.001 0.000 0.247 30 D C 1.216 177.530 176.300 0.024 0.000 1.227 30 D CA -0.304 53.741 54.000 0.076 0.000 0.980 30 D CB 0.282 41.166 40.800 0.141 0.000 1.106 30 D HN 0.587 nan 8.370 nan 0.000 0.493 31 A N -0.347 122.393 122.820 -0.134 0.000 2.125 31 A HA -0.168 4.152 4.320 -0.001 0.000 0.219 31 A C 1.279 178.672 177.584 -0.319 0.000 1.156 31 A CA 1.232 53.113 52.037 -0.261 0.000 0.671 31 A CB -1.031 17.745 19.000 -0.373 0.000 0.794 31 A HN 0.710 nan 8.150 nan 0.000 0.459 32 H N -3.246 115.886 119.070 0.103 0.000 2.551 32 H HA 0.291 4.846 4.556 -0.001 0.000 0.271 32 H C 0.010 175.410 175.328 0.120 0.000 0.984 32 H CA -0.374 55.724 56.048 0.082 0.000 1.164 32 H CB 0.056 29.840 29.762 0.038 0.000 1.437 32 H HN 0.455 nan 8.280 nan 0.000 0.550 33 F N 4.641 124.627 119.950 0.059 0.000 2.495 33 F HA 0.158 4.685 4.527 -0.001 0.000 0.365 33 F C -1.711 174.086 175.800 -0.005 0.000 1.090 33 F CA -3.250 54.775 58.000 0.043 0.000 1.235 33 F CB 0.956 39.984 39.000 0.047 0.000 1.119 33 F HN -0.022 nan 8.300 nan 0.000 0.562 34 P HA 0.087 nan 4.420 nan 0.000 0.232 34 P C 0.190 177.189 177.300 -0.501 0.000 1.738 34 P CA 0.373 63.196 63.100 -0.462 0.000 0.948 34 P CB -0.030 31.363 31.700 -0.513 0.000 1.943 35 A N 1.368 124.061 122.820 -0.212 0.000 1.917 35 A HA -0.222 4.098 4.320 -0.001 0.000 0.219 35 A C 1.892 179.356 177.584 -0.200 0.000 1.182 35 A CA 1.334 53.329 52.037 -0.070 0.000 0.633 35 A CB -1.435 17.552 19.000 -0.021 0.000 0.819 35 A HN 0.424 nan 8.150 nan 0.000 0.448 36 H N -0.043 118.991 119.070 -0.060 0.000 2.563 36 H HA 0.023 4.578 4.556 -0.001 0.000 0.272 36 H C 1.654 176.932 175.328 -0.083 0.000 1.005 36 H CA 1.209 57.221 56.048 -0.059 0.000 1.171 36 H CB 0.033 29.768 29.762 -0.045 0.000 1.351 36 H HN 0.677 nan 8.280 nan 0.000 0.602 37 S N -0.881 114.791 115.700 -0.046 0.000 2.578 37 S HA 0.100 4.569 4.470 -0.001 0.000 0.231 37 S C 1.702 176.231 174.600 -0.119 0.000 0.994 37 S CA -0.345 57.809 58.200 -0.076 0.000 0.956 37 S CB 0.213 63.354 63.200 -0.098 0.000 0.870 37 S HN 0.029 nan 8.310 nan 0.000 0.494 38 M N 1.333 120.849 119.600 -0.140 0.000 2.236 38 M HA 0.255 4.734 4.480 -0.001 0.000 0.266 38 M C 2.004 178.257 176.300 -0.079 0.000 1.070 38 M CA 1.718 56.940 55.300 -0.131 0.000 1.137 38 M CB -1.319 31.217 32.600 -0.107 0.000 1.378 38 M HN 0.660 nan 8.290 nan 0.000 0.426 39 G N -0.359 108.402 108.800 -0.065 0.000 3.435 39 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.197 39 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.197 39 G C -1.974 172.887 174.900 -0.064 0.000 1.497 39 G CA -0.326 44.739 45.100 -0.057 0.000 1.043 39 G HN 0.384 nan 8.290 nan 0.000 0.466 40 P HA 0.249 nan 4.420 nan 0.000 0.271 40 P C -0.078 177.171 177.300 -0.086 0.000 1.244 40 P CA -0.036 63.008 63.100 -0.094 0.000 0.793 40 P CB 0.338 31.985 31.700 -0.088 0.000 0.984 41 Q N 0.242 119.983 119.800 -0.098 0.000 2.349 41 Q HA 0.175 4.515 4.340 -0.001 0.000 0.287 41 Q C -1.103 174.852 176.000 -0.075 0.000 1.044 41 Q CA -0.065 55.696 55.803 -0.071 0.000 0.918 41 Q CB 0.392 29.088 28.738 -0.069 0.000 1.242 41 Q HN 0.206 nan 8.270 nan 0.000 0.405 42 V N 5.809 125.681 119.914 -0.071 0.000 2.555 42 V HA 0.478 4.597 4.120 -0.001 0.000 0.302 42 V C -0.185 175.870 176.094 -0.065 0.000 1.038 42 V CA -0.672 61.550 62.300 -0.130 0.000 0.887 42 V CB 1.700 33.321 31.823 -0.337 0.000 0.991 42 V HN 0.709 nan 8.190 nan 0.000 0.434 43 I N 4.939 125.462 120.570 -0.079 0.000 2.418 43 I HA 0.495 4.665 4.170 -0.001 0.000 0.287 43 I C -0.056 176.043 176.117 -0.029 0.000 1.008 43 I CA -0.745 60.533 61.300 -0.035 0.000 1.104 43 I CB 1.547 39.522 38.000 -0.041 0.000 1.264 43 I HN 0.464 nan 8.210 nan 0.000 0.438 44 R N 4.872 125.380 120.500 0.014 0.000 2.441 44 R HA 0.604 4.944 4.340 -0.001 0.000 0.284 44 R C -0.051 176.262 176.300 0.021 0.000 1.070 44 R CA -0.417 55.700 56.100 0.029 0.000 1.047 44 R CB 1.119 31.454 30.300 0.059 0.000 1.016 44 R HN 0.754 nan 8.270 nan 0.000 0.477 45 A N 2.497 125.330 122.820 0.022 0.000 3.292 45 A HA 0.155 4.474 4.320 -0.001 0.000 0.231 45 A C 0.412 178.009 177.584 0.021 0.000 0.952 45 A CA -0.548 51.505 52.037 0.025 0.000 1.044 45 A CB 0.144 19.167 19.000 0.038 0.000 1.236 45 A HN 0.641 nan 8.150 nan 0.000 0.525 46 D N 0.963 121.374 120.400 0.019 0.000 2.158 46 D HA -0.173 4.467 4.640 -0.001 0.000 0.197 46 D C 1.749 178.055 176.300 0.009 0.000 0.995 46 D CA 2.157 56.165 54.000 0.013 0.000 0.846 46 D CB 0.149 40.957 40.800 0.014 0.000 0.941 46 D HN 0.593 nan 8.370 nan 0.000 0.456 47 G N -0.180 108.627 108.800 0.011 0.000 3.088 47 G HA2 0.244 4.203 3.960 -0.001 0.000 0.212 47 G HA3 0.244 4.203 3.960 -0.001 0.000 0.212 47 G C 0.680 175.586 174.900 0.009 0.000 1.173 47 G CA -0.078 45.028 45.100 0.010 0.000 0.779 47 G HN 0.116 nan 8.290 nan 0.000 0.540 48 L N -0.219 121.010 121.223 0.011 0.000 2.313 48 L HA 0.585 4.924 4.340 -0.001 0.000 0.268 48 L C -0.483 176.392 176.870 0.009 0.000 1.010 48 L CA -1.263 53.581 54.840 0.007 0.000 0.814 48 L CB 1.793 43.855 42.059 0.005 0.000 1.304 48 L HN -0.162 nan 8.230 nan 0.000 0.441 49 L N 0.264 121.488 121.223 0.002 0.000 2.375 49 L HA 0.301 4.640 4.340 -0.001 0.000 0.268 49 L C 1.033 177.882 176.870 -0.036 0.000 1.058 49 L CA 0.065 54.911 54.840 0.010 0.000 0.803 49 L CB 1.558 43.632 42.059 0.026 0.000 1.212 49 L HN 0.308 nan 8.230 nan 0.000 0.451 50 V N 0.393 120.281 119.914 -0.044 0.000 2.332 50 V HA -0.245 3.874 4.120 -0.001 0.000 0.248 50 V C 2.119 177.978 176.094 -0.392 0.000 1.055 50 V CA 2.089 64.262 62.300 -0.212 0.000 1.038 50 V CB -0.662 30.986 31.823 -0.293 0.000 0.651 50 V HN 1.038 nan 8.190 nan 0.000 0.450 51 S N -0.431 115.102 115.700 -0.278 0.000 2.442 51 S HA -0.208 4.262 4.470 -0.001 0.000 0.236 51 S C 1.551 176.048 174.600 -0.173 0.000 1.007 51 S CA 1.378 59.444 58.200 -0.223 0.000 0.965 51 S CB -0.430 62.773 63.200 0.005 0.000 0.773 51 S HN 0.595 nan 8.310 nan 0.000 0.504 52 D N 1.809 122.130 120.400 -0.130 0.000 2.097 52 D HA 0.024 4.663 4.640 -0.001 0.000 0.197 52 D C 1.991 178.198 176.300 -0.154 0.000 0.984 52 D CA 0.731 54.670 54.000 -0.103 0.000 0.826 52 D CB -0.270 40.495 40.800 -0.058 0.000 0.973 52 D HN 0.265 nan 8.370 nan 0.000 0.460 53 L N 0.667 121.765 121.223 -0.208 0.000 2.093 53 L HA -0.039 4.300 4.340 -0.001 0.000 0.208 53 L C 2.545 179.116 176.870 -0.498 0.000 1.085 53 L CA 0.791 55.459 54.840 -0.287 0.000 0.755 53 L CB -1.079 40.840 42.059 -0.234 0.000 0.904 53 L HN 0.115 nan 8.230 nan 0.000 0.435 54 L N -0.660 120.214 121.223 -0.582 0.000 2.012 54 L HA -0.277 4.062 4.340 -0.001 0.000 0.210 54 L C 2.661 179.335 176.870 -0.326 0.000 1.073 54 L CA 1.449 55.948 54.840 -0.569 0.000 0.748 54 L CB -0.428 41.328 42.059 -0.505 0.000 0.891 54 L HN 0.358 nan 8.230 nan 0.000 0.431 55 Q N -0.210 119.454 119.800 -0.227 0.000 2.123 55 Q HA -0.147 4.192 4.340 -0.001 0.000 0.199 55 Q C 2.243 178.175 176.000 -0.113 0.000 0.966 55 Q CA 1.402 57.124 55.803 -0.135 0.000 0.845 55 Q CB 0.004 28.686 28.738 -0.093 0.000 0.907 55 Q HN 0.474 nan 8.270 nan 0.000 0.439 56 A N 0.179 122.922 122.820 -0.127 0.000 1.930 56 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 56 A C 1.821 179.359 177.584 -0.076 0.000 1.175 56 A CA 1.217 53.202 52.037 -0.086 0.000 0.627 56 A CB -0.346 18.608 19.000 -0.076 0.000 0.815 56 A HN 0.428 nan 8.150 nan 0.000 0.443 57 I N -0.981 119.512 120.570 -0.129 0.000 2.584 57 I HA -0.063 4.107 4.170 -0.001 0.000 0.255 57 I C 2.022 178.125 176.117 -0.022 0.000 1.145 57 I CA 0.372 61.617 61.300 -0.091 0.000 1.462 57 I CB -0.273 37.605 38.000 -0.203 0.000 1.102 57 I HN 0.316 nan 8.210 nan 0.000 0.433 58 I N 2.261 122.798 120.570 -0.055 0.000 2.315 58 I HA -0.188 3.981 4.170 -0.001 0.000 0.251 58 I C -0.535 175.610 176.117 0.047 0.000 1.125 58 I CA 1.818 63.129 61.300 0.017 0.000 1.392 58 I CB -1.080 36.908 38.000 -0.020 0.000 1.065 58 I HN 0.190 nan 8.210 nan 0.000 0.424 59 P HA -0.043 nan 4.420 nan 0.000 0.241 59 P C 1.283 178.603 177.300 0.035 0.000 1.191 59 P CA 0.969 64.082 63.100 0.021 0.000 0.771 59 P CB 0.300 32.004 31.700 0.006 0.000 0.929 60 L N -2.436 118.826 121.223 0.064 0.000 2.577 60 L HA 0.309 4.649 4.340 -0.001 0.000 0.225 60 L C 0.871 177.812 176.870 0.117 0.000 1.053 60 L CA 0.363 55.247 54.840 0.074 0.000 0.866 60 L CB -0.751 41.356 42.059 0.080 0.000 1.132 60 L HN -0.143 nan 8.230 nan 0.000 0.486 61 F N 1.413 121.348 119.950 -0.025 0.000 2.313 61 F HA 0.416 4.942 4.527 -0.001 0.000 0.369 61 F C 0.663 176.452 175.800 -0.018 0.000 1.109 61 F CA -1.013 56.975 58.000 -0.021 0.000 1.132 61 F CB 0.519 39.513 39.000 -0.011 0.000 1.291 61 F HN -0.098 nan 8.300 nan 0.000 0.496 62 E N 5.197 125.270 120.200 -0.211 0.000 2.360 62 E HA 0.268 4.618 4.350 -0.001 0.000 0.269 62 E C -1.103 175.368 176.600 -0.216 0.000 1.022 62 E CA -0.047 56.264 56.400 -0.149 0.000 0.887 62 E CB 0.667 30.269 29.700 -0.164 0.000 0.990 62 E HN 0.682 nan 8.360 nan 0.000 0.426 63 L N 3.344 124.562 121.223 -0.009 0.000 2.375 63 L HA 0.248 4.587 4.340 -0.001 0.000 0.271 63 L C 0.503 177.400 176.870 0.044 0.000 1.107 63 L CA -0.836 54.047 54.840 0.071 0.000 0.806 63 L CB 0.901 43.050 42.059 0.149 0.000 1.146 63 L HN 0.589 nan 8.230 nan 0.000 0.447 64 D N 0.837 121.293 120.400 0.094 0.000 2.493 64 D HA -0.048 4.592 4.640 -0.001 0.000 0.240 64 D C 0.696 177.108 176.300 0.187 0.000 1.142 64 D CA 0.311 54.413 54.000 0.170 0.000 0.872 64 D CB 1.056 41.984 40.800 0.213 0.000 1.173 64 D HN 0.584 nan 8.370 nan 0.000 0.467 65 S N 2.670 118.531 115.700 0.268 0.000 2.578 65 S HA 0.043 4.512 4.470 -0.001 0.000 0.231 65 S C 0.875 175.534 174.600 0.099 0.000 0.994 65 S CA -0.346 57.935 58.200 0.136 0.000 0.956 65 S CB -0.067 63.153 63.200 0.032 0.000 0.870 65 S HN 0.455 nan 8.310 nan 0.000 0.494 66 Y N 2.070 122.439 120.300 0.115 0.000 2.458 66 Y HA 0.712 5.261 4.550 -0.001 0.000 0.254 66 Y C 1.059 176.998 175.900 0.065 0.000 1.120 66 Y CA -0.349 57.816 58.100 0.108 0.000 1.282 66 Y CB 0.422 38.994 38.460 0.186 0.000 1.109 66 Y HN 0.550 nan 8.280 nan 0.000 0.526 67 A N -0.993 121.951 122.820 0.207 0.000 2.586 67 A HA 0.609 4.928 4.320 -0.001 0.000 0.290 67 A C -2.959 174.689 177.584 0.107 0.000 1.086 67 A CA -1.654 50.457 52.037 0.123 0.000 0.665 67 A CB 0.312 19.371 19.000 0.099 0.000 1.279 67 A HN -0.196 nan 8.150 nan 0.000 0.423 68 P HA 0.135 nan 4.420 nan 0.000 0.258 68 P C -1.940 175.420 177.300 0.098 0.000 1.187 68 P CA -0.340 62.809 63.100 0.083 0.000 0.767 68 P CB 0.363 32.107 31.700 0.074 0.000 0.770 69 P HA 0.077 nan 4.420 nan 0.000 0.251 69 P C -0.312 177.071 177.300 0.138 0.000 1.223 69 P CA 0.722 63.902 63.100 0.133 0.000 0.796 69 P CB 0.784 32.567 31.700 0.137 0.000 1.068 70 L N 0.158 121.453 121.223 0.122 0.000 2.406 70 L HA 0.472 4.812 4.340 -0.001 0.000 0.272 70 L C -0.820 176.135 176.870 0.140 0.000 0.980 70 L CA -0.919 53.999 54.840 0.131 0.000 0.831 70 L CB 2.820 44.950 42.059 0.117 0.000 1.253 70 L HN -0.382 nan 8.230 nan 0.000 0.406 71 V N 3.671 123.692 119.914 0.178 0.000 2.577 71 V HA 0.549 4.668 4.120 -0.001 0.000 0.303 71 V C 0.001 176.312 176.094 0.361 0.000 1.042 71 V CA -0.369 62.067 62.300 0.226 0.000 0.872 71 V CB 1.997 33.938 31.823 0.197 0.000 0.998 71 V HN 0.742 nan 8.190 nan 0.000 0.423 72 M N 3.336 123.103 119.600 0.278 0.000 2.852 72 M HA 0.630 5.109 4.480 -0.001 0.000 0.301 72 M C -0.496 175.841 176.300 0.063 0.000 1.229 72 M CA -0.765 54.646 55.300 0.186 0.000 0.832 72 M CB 2.218 34.874 32.600 0.094 0.000 1.726 72 M HN 0.570 nan 8.290 nan 0.000 0.497 73 M N 1.139 120.632 119.600 -0.178 0.000 2.209 73 M HA 0.530 5.010 4.480 -0.001 0.000 0.355 73 M C -0.732 175.516 176.300 -0.086 0.000 1.171 73 M CA -0.502 54.691 55.300 -0.179 0.000 1.069 73 M CB 1.325 33.741 32.600 -0.307 0.000 1.622 73 M HN 0.760 nan 8.290 nan 0.000 0.459 74 A N 3.824 126.605 122.820 -0.065 0.000 2.388 74 A HA 0.671 4.991 4.320 -0.001 0.000 0.257 74 A C 0.041 177.471 177.584 -0.257 0.000 1.095 74 A CA -0.452 51.506 52.037 -0.132 0.000 0.791 74 A CB 0.219 19.186 19.000 -0.055 0.000 1.029 74 A HN 0.978 nan 8.150 nan 0.000 0.489 75 A N 1.748 124.286 122.820 -0.470 0.000 2.498 75 A HA 0.455 4.775 4.320 -0.001 0.000 0.239 75 A C 0.688 178.144 177.584 -0.212 0.000 1.068 75 A CA 0.251 51.878 52.037 -0.685 0.000 0.766 75 A CB -0.489 18.140 19.000 -0.619 0.000 1.003 75 A HN 2.086 nan 8.150 nan 0.000 0.497 76 V N 1.321 121.225 119.914 -0.018 0.000 2.811 76 V HA 0.254 4.374 4.120 -0.001 0.000 0.302 76 V C 0.528 176.626 176.094 0.006 0.000 1.063 76 V CA -0.450 61.875 62.300 0.042 0.000 1.088 76 V CB 0.374 32.264 31.823 0.112 0.000 0.982 76 V HN 0.982 nan 8.190 nan 0.000 0.485 77 E N 2.924 123.124 120.200 0.000 0.000 2.502 77 E HA 0.291 4.641 4.350 -0.001 0.000 0.261 77 E C 1.209 177.811 176.600 0.003 0.000 0.974 77 E CA 0.891 57.287 56.400 -0.007 0.000 0.936 77 E CB -0.052 29.644 29.700 -0.005 0.000 0.926 77 E HN 1.759 nan 8.360 nan 0.000 0.459 78 G N 3.392 112.189 108.800 -0.005 0.000 2.136 78 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.242 78 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.242 78 G C -0.265 174.641 174.900 0.010 0.000 0.989 78 G CA 0.288 45.389 45.100 0.002 0.000 0.682 78 G HN 0.704 nan 8.290 nan 0.000 0.522 79 D N -0.467 119.936 120.400 0.005 0.000 2.581 79 D HA 0.752 5.391 4.640 -0.001 0.000 0.232 79 D C 0.189 176.469 176.300 -0.033 0.000 1.143 79 D CA 0.557 54.570 54.000 0.023 0.000 0.881 79 D CB 1.775 42.632 40.800 0.095 0.000 1.500 79 D HN 0.493 nan 8.370 nan 0.000 0.458 80 T N -0.783 113.756 114.554 -0.025 0.000 2.906 80 T HA 0.682 5.031 4.350 -0.001 0.000 0.295 80 T C 0.001 174.646 174.700 -0.091 0.000 1.061 80 T CA -0.844 61.209 62.100 -0.079 0.000 1.000 80 T CB 0.730 69.572 68.868 -0.044 0.000 1.103 80 T HN 0.270 nan 8.240 nan 0.000 0.486 81 L N 1.181 122.309 121.223 -0.158 0.000 2.439 81 L HA 0.541 4.880 4.340 -0.001 0.000 0.259 81 L C 0.094 176.937 176.870 -0.045 0.000 1.129 81 L CA -0.897 53.863 54.840 -0.133 0.000 0.803 81 L CB 0.597 42.534 42.059 -0.203 0.000 1.161 81 L HN 0.778 nan 8.230 nan 0.000 0.462 82 D N 1.400 121.791 120.400 -0.015 0.000 2.359 82 D HA 0.189 4.828 4.640 -0.001 0.000 0.230 82 D C -1.380 174.890 176.300 -0.050 0.000 1.118 82 D CA -1.898 52.091 54.000 -0.018 0.000 0.844 82 D CB 1.252 42.053 40.800 0.002 0.000 1.059 82 D HN 0.178 nan 8.370 nan 0.000 0.493 83 P HA -0.223 nan 4.420 nan 0.000 0.217 83 P C 1.039 178.302 177.300 -0.062 0.000 1.148 83 P CA 1.000 64.067 63.100 -0.054 0.000 0.828 83 P CB 0.414 32.091 31.700 -0.038 0.000 0.783 84 E N -0.210 119.958 120.200 -0.053 0.000 2.204 84 E HA -0.100 4.249 4.350 -0.001 0.000 0.195 84 E C 1.931 178.473 176.600 -0.096 0.000 0.990 84 E CA 0.667 57.036 56.400 -0.052 0.000 0.821 84 E CB -0.335 29.348 29.700 -0.028 0.000 0.750 84 E HN -0.002 nan 8.360 nan 0.000 0.477 85 V N 0.718 120.535 119.914 -0.161 0.000 2.229 85 V HA -0.253 3.866 4.120 -0.001 0.000 0.243 85 V C 2.356 178.137 176.094 -0.521 0.000 1.042 85 V CA 2.244 64.327 62.300 -0.361 0.000 1.000 85 V CB -0.641 30.949 31.823 -0.387 0.000 0.637 85 V HN 0.361 nan 8.190 nan 0.000 0.446 86 E N 0.149 120.139 120.200 -0.350 0.000 2.085 86 E HA -0.266 4.083 4.350 -0.001 0.000 0.194 86 E C 2.412 178.961 176.600 -0.086 0.000 0.994 86 E CA 1.518 57.783 56.400 -0.225 0.000 0.801 86 E CB -0.044 29.586 29.700 -0.116 0.000 0.743 86 E HN 0.526 nan 8.360 nan 0.000 0.453 87 R N -0.127 120.331 120.500 -0.069 0.000 2.092 87 R HA -0.109 4.230 4.340 -0.001 0.000 0.231 87 R C 2.615 178.928 176.300 0.023 0.000 1.119 87 R CA 1.427 57.518 56.100 -0.015 0.000 0.970 87 R CB -0.315 29.973 30.300 -0.020 0.000 0.864 87 R HN 0.090 nan 8.270 nan 0.000 0.440 88 R N -0.034 120.479 120.500 0.022 0.000 2.092 88 R HA -0.137 4.202 4.340 -0.001 0.000 0.231 88 R C 1.601 178.040 176.300 0.231 0.000 1.119 88 R CA 1.288 57.449 56.100 0.101 0.000 0.970 88 R CB -0.096 30.267 30.300 0.105 0.000 0.864 88 R HN 0.178 nan 8.270 nan 0.000 0.440 89 Y N 0.583 120.875 120.300 -0.014 0.000 2.242 89 Y HA -0.054 4.495 4.550 -0.001 0.000 0.291 89 Y C 2.314 178.200 175.900 -0.023 0.000 1.137 89 Y CA 0.934 59.020 58.100 -0.025 0.000 1.181 89 Y CB -0.487 37.965 38.460 -0.014 0.000 0.989 89 Y HN 0.048 nan 8.280 nan 0.000 0.527 90 R N 0.027 120.622 120.500 0.157 0.000 2.073 90 R HA -0.168 4.172 4.340 -0.001 0.000 0.234 90 R C 1.941 178.273 176.300 0.053 0.000 1.134 90 R CA 1.428 57.578 56.100 0.082 0.000 0.952 90 R CB -0.324 30.009 30.300 0.056 0.000 0.850 90 R HN 0.308 nan 8.270 nan 0.000 0.433 91 N N 0.847 119.578 118.700 0.053 0.000 2.094 91 N HA -0.186 4.554 4.740 -0.001 0.000 0.191 91 N C 1.639 177.159 175.510 0.017 0.000 1.023 91 N CA 1.740 54.809 53.050 0.032 0.000 0.857 91 N CB -0.457 38.050 38.487 0.033 0.000 1.013 91 N HN 0.248 nan 8.380 nan 0.000 0.426 92 A N 0.575 123.405 122.820 0.016 0.000 1.933 92 A HA -0.003 4.317 4.320 -0.001 0.000 0.218 92 A C 1.920 179.475 177.584 -0.048 0.000 1.175 92 A CA 0.848 52.867 52.037 -0.030 0.000 0.628 92 A CB -0.519 18.439 19.000 -0.071 0.000 0.814 92 A HN 0.265 nan 8.150 nan 0.000 0.444 93 L N 0.969 122.174 121.223 -0.030 0.000 2.645 93 L HA 0.089 4.429 4.340 -0.001 0.000 0.234 93 L C 0.864 177.733 176.870 -0.002 0.000 1.165 93 L CA -0.054 54.770 54.840 -0.027 0.000 0.944 93 L CB -0.404 41.647 42.059 -0.014 0.000 1.149 93 L HN 0.476 nan 8.230 nan 0.000 0.446 98 P HA 0.427 nan 4.420 nan 0.000 0.274 98 P C -0.037 177.274 177.300 0.019 0.000 1.231 98 P CA -0.245 62.862 63.100 0.013 0.000 0.790 98 P CB 0.806 32.513 31.700 0.011 0.000 0.951 99 C N 3.832 123.145 119.300 0.022 0.000 2.566 99 C HA 0.291 4.750 4.460 -0.001 0.000 0.393 99 C C -1.819 173.192 174.990 0.035 0.000 1.309 99 C CA -1.262 57.775 59.018 0.031 0.000 1.801 99 C CB -1.384 26.376 27.740 0.032 0.000 2.493 99 C HN 0.488 nan 8.230 nan 0.000 0.575 100 P HA 0.105 nan 4.420 nan 0.000 0.270 100 P C -0.456 176.872 177.300 0.047 0.000 1.221 100 P CA 0.176 63.302 63.100 0.044 0.000 0.788 100 P CB 0.413 32.146 31.700 0.056 0.000 0.904 101 D N 0.038 120.463 120.400 0.043 0.000 2.368 101 D HA 0.148 4.788 4.640 -0.001 0.000 0.240 101 D C -0.469 175.865 176.300 0.056 0.000 1.169 101 D CA 0.194 54.219 54.000 0.042 0.000 0.906 101 D CB 0.228 41.048 40.800 0.034 0.000 1.187 101 D HN 0.117 nan 8.370 nan 0.000 0.435 102 I N 2.780 123.384 120.570 0.056 0.000 2.441 102 I HA 0.330 4.499 4.170 -0.001 0.000 0.295 102 I C -0.037 176.117 176.117 0.063 0.000 0.994 102 I CA -1.013 60.330 61.300 0.071 0.000 1.144 102 I CB 1.445 39.492 38.000 0.077 0.000 1.314 102 I HN 0.362 nan 8.210 nan 0.000 0.445 103 I N 2.865 123.482 120.570 0.078 0.000 2.603 103 I HA 0.637 4.807 4.170 -0.001 0.000 0.300 103 I C -0.660 175.509 176.117 0.086 0.000 1.017 103 I CA -0.876 60.466 61.300 0.070 0.000 1.098 103 I CB 1.784 39.826 38.000 0.069 0.000 1.279 103 I HN 0.437 nan 8.210 nan 0.000 0.437 104 R N 5.678 126.216 120.500 0.065 0.000 2.540 104 R HA 0.748 5.087 4.340 -0.001 0.000 0.287 104 R C -0.642 175.709 176.300 0.085 0.000 0.980 104 R CA -0.751 55.388 56.100 0.066 0.000 0.966 104 R CB 2.165 32.473 30.300 0.012 0.000 1.106 104 R HN 0.913 nan 8.270 nan 0.000 0.480 105 I N -1.672 118.970 120.570 0.121 0.000 2.722 105 I HA 0.330 4.500 4.170 -0.001 0.000 0.295 105 I C 0.045 176.241 176.117 0.133 0.000 1.161 105 I CA -1.213 60.167 61.300 0.134 0.000 1.032 105 I CB 2.261 40.364 38.000 0.172 0.000 1.244 105 I HN 0.613 nan 8.210 nan 0.000 0.421 106 N N 4.863 123.630 118.700 0.113 0.000 2.305 106 N HA -0.055 4.684 4.740 -0.001 0.000 0.232 106 N C 0.661 176.235 175.510 0.107 0.000 1.274 106 N CA -0.549 52.559 53.050 0.097 0.000 0.870 106 N CB 0.891 39.444 38.487 0.110 0.000 1.105 106 N HN 0.824 nan 8.380 nan 0.000 0.436 107 R N 0.572 121.085 120.500 0.022 0.000 2.159 107 R HA -0.204 4.135 4.340 -0.001 0.000 0.237 107 R C 1.718 177.896 176.300 -0.204 0.000 1.131 107 R CA 1.380 57.376 56.100 -0.174 0.000 0.982 107 R CB -0.434 29.697 30.300 -0.281 0.000 0.868 107 R HN 0.821 nan 8.270 nan 0.000 0.453 108 F N 0.594 120.484 119.950 -0.099 0.000 2.113 108 F HA -0.093 4.434 4.527 -0.001 0.000 0.297 108 F C 2.175 178.027 175.800 0.088 0.000 1.103 108 F CA 1.646 59.643 58.000 -0.005 0.000 1.248 108 F CB -0.280 38.730 39.000 0.016 0.000 0.999 108 F HN 0.061 nan 8.300 nan 0.000 0.475 109 A N -0.420 122.410 122.820 0.016 0.000 1.969 109 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 109 A C 2.041 179.637 177.584 0.020 0.000 1.169 109 A CA 1.249 53.261 52.037 -0.042 0.000 0.635 109 A CB -1.434 17.637 19.000 0.119 0.000 0.810 109 A HN 0.561 nan 8.150 nan 0.000 0.445 110 F N -0.888 119.066 119.950 0.007 0.000 2.128 110 F HA -0.105 4.421 4.527 -0.001 0.000 0.295 110 F C 2.183 178.134 175.800 0.252 0.000 1.100 110 F CA 1.549 59.622 58.000 0.121 0.000 1.260 110 F CB -0.266 38.831 39.000 0.161 0.000 1.009 110 F HN 0.360 nan 8.300 nan 0.000 0.476 111 Y N -0.194 120.231 120.300 0.209 0.000 2.293 111 Y HA -0.236 4.313 4.550 -0.001 0.000 0.291 111 Y C 2.554 178.395 175.900 -0.098 0.000 1.137 111 Y CA 0.887 59.041 58.100 0.090 0.000 1.202 111 Y CB -0.338 38.154 38.460 0.053 0.000 0.990 111 Y HN 0.177 nan 8.280 nan 0.000 0.537 112 E N 0.880 121.027 120.200 -0.087 0.000 2.106 112 E HA -0.194 4.155 4.350 -0.001 0.000 0.192 112 E C 2.073 178.601 176.600 -0.119 0.000 0.984 112 E CA 0.878 57.156 56.400 -0.203 0.000 0.806 112 E CB 0.074 29.520 29.700 -0.424 0.000 0.750 112 E HN 0.410 nan 8.360 nan 0.000 0.458 113 R N -0.225 120.202 120.500 -0.122 0.000 2.119 113 R HA 0.044 4.383 4.340 -0.001 0.000 0.222 113 R C 2.363 178.582 176.300 -0.135 0.000 1.088 113 R CA 0.770 56.788 56.100 -0.137 0.000 0.984 113 R CB -0.112 30.073 30.300 -0.192 0.000 0.884 113 R HN 0.119 nan 8.270 nan 0.000 0.447 114 A N 1.377 124.126 122.820 -0.118 0.000 1.933 114 A HA -0.217 4.103 4.320 -0.001 0.000 0.218 114 A C 1.989 179.554 177.584 -0.032 0.000 1.175 114 A CA 1.201 53.213 52.037 -0.041 0.000 0.628 114 A CB -0.360 18.746 19.000 0.177 0.000 0.814 114 A HN 0.313 nan 8.150 nan 0.000 0.444 115 Q N -0.613 119.162 119.800 -0.041 0.000 2.234 115 Q HA -0.132 4.207 4.340 -0.001 0.000 0.206 115 Q C 1.131 177.099 176.000 -0.054 0.000 0.980 115 Q CA 1.522 57.294 55.803 -0.052 0.000 0.869 115 Q CB -0.101 28.606 28.738 -0.053 0.000 0.912 115 Q HN 0.631 nan 8.270 nan 0.000 0.436 116 K N -0.592 119.775 120.400 -0.056 0.000 2.387 116 K HA 0.291 4.610 4.320 -0.001 0.000 0.203 116 K C -0.033 176.543 176.600 -0.039 0.000 1.030 116 K CA -0.272 55.985 56.287 -0.050 0.000 1.099 116 K CB 1.046 33.520 32.500 -0.044 0.000 0.863 116 K HN 0.024 nan 8.250 nan 0.000 0.529 117 A N 0.513 123.308 122.820 -0.041 0.000 2.346 117 A HA 0.098 4.417 4.320 -0.001 0.000 0.252 117 A C 0.606 178.203 177.584 0.022 0.000 1.089 117 A CA -0.217 51.815 52.037 -0.007 0.000 0.797 117 A CB 0.039 19.016 19.000 -0.038 0.000 1.047 117 A HN 0.308 nan 8.150 nan 0.000 0.494 118 F N 0.532 120.450 119.950 -0.053 0.000 2.259 118 F HA 0.328 4.855 4.527 -0.001 0.000 0.298 118 F C 1.017 176.780 175.800 -0.062 0.000 1.088 118 F CA 1.517 59.492 58.000 -0.042 0.000 1.358 118 F CB 0.029 39.020 39.000 -0.015 0.000 1.040 118 F HN 0.793 nan 8.300 nan 0.000 0.505 119 A N -0.585 122.317 122.820 0.137 0.000 2.566 119 A HA 0.610 4.929 4.320 -0.001 0.000 0.290 119 A C -1.616 175.911 177.584 -0.095 0.000 1.071 119 A CA -0.628 51.419 52.037 0.017 0.000 0.658 119 A CB 0.556 19.613 19.000 0.095 0.000 1.285 119 A HN 0.030 nan 8.150 nan 0.000 0.427 120 I N 0.789 121.276 120.570 -0.139 0.000 2.478 120 I HA 0.431 4.601 4.170 -0.001 0.000 0.287 120 I C -1.008 174.968 176.117 -0.234 0.000 1.042 120 I CA -0.877 60.311 61.300 -0.186 0.000 1.067 120 I CB 2.129 40.083 38.000 -0.076 0.000 1.233 120 I HN 0.306 nan 8.210 nan 0.000 0.431 121 V N 7.156 126.853 119.914 -0.362 0.000 2.311 121 V HA 0.359 4.478 4.120 -0.001 0.000 0.275 121 V C 0.046 176.048 176.094 -0.154 0.000 1.022 121 V CA -0.481 61.649 62.300 -0.284 0.000 0.830 121 V CB 1.638 33.194 31.823 -0.446 0.000 1.012 121 V HN 0.545 nan 8.190 nan 0.000 0.452 122 I N 6.047 126.568 120.570 -0.082 0.000 2.342 122 I HA 0.480 4.650 4.170 -0.001 0.000 0.291 122 I C 0.874 176.994 176.117 0.005 0.000 1.010 122 I CA 0.307 61.594 61.300 -0.020 0.000 1.308 122 I CB 1.311 39.311 38.000 -0.001 0.000 1.400 122 I HN 0.824 nan 8.210 nan 0.000 0.488 123 T N 2.340 116.905 114.554 0.019 0.000 2.876 123 T HA 0.475 4.824 4.350 -0.001 0.000 0.277 123 T C 0.858 175.559 174.700 0.001 0.000 0.997 123 T CA -0.228 61.885 62.100 0.023 0.000 0.966 123 T CB 1.334 70.226 68.868 0.040 0.000 1.312 123 T HN 0.603 nan 8.240 nan 0.000 0.598 124 G N -0.500 108.302 108.800 0.003 0.000 3.233 124 G HA2 0.217 4.177 3.960 -0.001 0.000 0.227 124 G HA3 0.217 4.177 3.960 -0.001 0.000 0.227 124 G C 0.251 175.150 174.900 -0.003 0.000 1.175 124 G CA -0.282 44.811 45.100 -0.011 0.000 0.781 124 G HN 0.790 nan 8.290 nan 0.000 0.542 125 E N 0.884 121.095 120.200 0.018 0.000 2.415 125 E HA 0.106 4.456 4.350 -0.001 0.000 0.260 125 E C 1.502 178.132 176.600 0.050 0.000 1.016 125 E CA 0.001 56.437 56.400 0.061 0.000 0.924 125 E CB 0.376 30.143 29.700 0.112 0.000 0.961 125 E HN 0.081 nan 8.360 nan 0.000 0.459 126 R N 3.092 123.645 120.500 0.088 0.000 2.254 126 R HA 0.223 4.562 4.340 -0.001 0.000 0.195 126 R C 0.322 176.766 176.300 0.240 0.000 0.957 126 R CA 0.560 56.760 56.100 0.167 0.000 1.024 126 R CB -0.133 30.245 30.300 0.130 0.000 0.952 126 R HN 0.543 nan 8.270 nan 0.000 0.484 127 A N 1.953 124.865 122.820 0.153 0.000 2.448 127 A HA 0.097 4.417 4.320 -0.001 0.000 0.239 127 A C 0.095 177.753 177.584 0.123 0.000 1.080 127 A CA 0.123 52.228 52.037 0.113 0.000 0.779 127 A CB 0.337 19.380 19.000 0.070 0.000 1.026 127 A HN 0.079 nan 8.150 nan 0.000 0.499 128 K N -0.091 120.351 120.400 0.070 0.000 2.154 128 K HA 0.338 4.657 4.320 -0.001 0.000 0.264 128 K C -0.967 175.689 176.600 0.094 0.000 1.008 128 K CA -0.303 55.989 56.287 0.007 0.000 0.937 128 K CB 0.369 32.874 32.500 0.008 0.000 1.002 128 K HN 0.590 nan 8.250 nan 0.000 0.469 129 Y N -0.560 119.752 120.300 0.020 0.000 3.108 129 Y HA -0.234 4.315 4.550 -0.001 0.000 0.208 129 Y C 1.109 176.980 175.900 -0.048 0.000 1.245 129 Y CA 0.457 58.536 58.100 -0.034 0.000 1.171 129 Y CB -1.675 36.742 38.460 -0.072 0.000 1.331 129 Y HN 0.974 nan 8.280 nan 0.000 0.534 130 G N -0.134 108.727 108.800 0.101 0.000 3.371 130 G HA2 0.059 4.018 3.960 -0.001 0.000 0.248 130 G HA3 0.059 4.018 3.960 -0.001 0.000 0.248 130 G C 0.331 175.386 174.900 0.258 0.000 1.161 130 G CA -0.360 44.834 45.100 0.155 0.000 0.796 130 G HN 0.271 nan 8.290 nan 0.000 0.539 131 N N 0.759 119.509 118.700 0.083 0.000 2.499 131 N HA 0.415 5.155 4.740 -0.001 0.000 0.281 131 N C -1.070 174.521 175.510 0.134 0.000 1.098 131 N CA -0.078 52.967 53.050 -0.009 0.000 0.979 131 N CB 2.503 40.798 38.487 -0.319 0.000 1.121 131 N HN 0.160 nan 8.380 nan 0.000 0.466 132 I N 1.568 122.294 120.570 0.260 0.000 2.656 132 I HA 0.350 4.519 4.170 -0.001 0.000 0.292 132 I C -1.480 174.825 176.117 0.315 0.000 1.144 132 I CA -0.888 60.612 61.300 0.333 0.000 1.038 132 I CB 2.186 40.347 38.000 0.268 0.000 1.244 132 I HN 0.335 nan 8.210 nan 0.000 0.420 133 L N 7.696 129.102 121.223 0.304 0.000 2.287 133 L HA 0.574 4.914 4.340 -0.001 0.000 0.287 133 L C -1.720 175.231 176.870 0.134 0.000 1.022 133 L CA -0.615 54.301 54.840 0.128 0.000 0.814 133 L CB 1.284 43.312 42.059 -0.051 0.000 1.217 133 L HN 0.521 nan 8.230 nan 0.000 0.420 134 L N 5.307 126.607 121.223 0.129 0.000 2.317 134 L HA 0.504 4.844 4.340 -0.001 0.000 0.281 134 L C -0.304 176.704 176.870 0.231 0.000 1.024 134 L CA -0.066 54.871 54.840 0.163 0.000 0.810 134 L CB 1.602 43.706 42.059 0.076 0.000 1.240 134 L HN 0.518 nan 8.230 nan 0.000 0.427 135 K N 2.832 123.397 120.400 0.275 0.000 2.307 135 K HA 0.362 4.682 4.320 -0.001 0.000 0.263 135 K C -0.595 176.165 176.600 0.267 0.000 0.973 135 K CA -0.739 55.692 56.287 0.240 0.000 0.846 135 K CB 1.111 33.699 32.500 0.146 0.000 1.100 135 K HN 0.472 nan 8.250 nan 0.000 0.438 136 K N 2.135 122.631 120.400 0.160 0.000 2.270 136 K HA 0.230 4.549 4.320 -0.001 0.000 0.276 136 K C 0.107 176.644 176.600 -0.104 0.000 1.023 136 K CA -0.160 55.945 56.287 -0.303 0.000 0.955 136 K CB 0.980 33.156 32.500 -0.540 0.000 0.975 136 K HN 0.794 nan 8.250 nan 0.000 0.471 137 G N 1.375 110.042 108.800 -0.221 0.000 2.849 137 G HA2 0.320 4.279 3.960 -0.001 0.000 0.174 137 G HA3 0.320 4.279 3.960 -0.001 0.000 0.174 137 G C -1.028 173.630 174.900 -0.403 0.000 1.370 137 G CA -0.617 44.372 45.100 -0.186 0.000 1.040 137 G HN 0.451 nan 8.290 nan 0.000 0.582 138 V N 1.047 120.693 119.914 -0.446 0.000 2.350 138 V HA 0.307 4.427 4.120 -0.001 0.000 0.276 138 V C 0.205 176.173 176.094 -0.210 0.000 1.028 138 V CA -0.526 61.554 62.300 -0.367 0.000 0.860 138 V CB 0.873 32.480 31.823 -0.360 0.000 0.990 138 V HN 0.610 nan 8.190 nan 0.000 0.453 139 T N 8.183 122.626 114.554 -0.184 0.000 2.829 139 T HA 0.201 4.550 4.350 -0.001 0.000 0.293 139 T C -1.159 173.486 174.700 -0.092 0.000 0.970 139 T CA -0.322 61.697 62.100 -0.134 0.000 1.168 139 T CB 0.394 69.190 68.868 -0.120 0.000 0.911 139 T HN 0.678 nan 8.240 nan 0.000 0.535 140 P HA 0.000 nan 4.420 nan 0.000 0.216 140 P CA 0.000 63.071 63.100 -0.048 0.000 0.800 140 P CB 0.000 31.677 31.700 -0.039 0.000 0.726