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 1o1m_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKWLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 H N 2.049 121.097 119.070 -0.036 0.000 2.476 2 H HA 0.798 5.361 4.556 0.012 0.000 0.328 2 H C -2.228 173.076 175.328 -0.041 0.000 1.073 2 H CA -0.373 55.653 56.048 -0.036 0.000 1.229 2 H CB 1.206 30.952 29.762 -0.027 0.000 1.432 2 H HN 0.734 nan 8.280 nan 0.000 0.477 3 L N 3.832 124.713 121.223 -0.571 0.000 2.431 3 L HA 0.194 4.541 4.340 0.012 0.000 0.266 3 L C 0.684 177.240 176.870 -0.522 0.000 0.978 3 L CA -1.056 53.544 54.840 -0.400 0.000 0.822 3 L CB 2.295 44.219 42.059 -0.224 0.000 1.310 3 L HN 0.695 nan 8.230 nan 0.000 0.409 4 T N -1.213 113.181 114.554 -0.267 0.000 2.855 4 T HA 0.095 4.453 4.350 0.012 0.000 0.322 4 T C -1.647 172.970 174.700 -0.138 0.000 1.088 4 T CA -0.866 61.145 62.100 -0.149 0.000 1.104 4 T CB 0.581 69.427 68.868 -0.036 0.000 0.996 4 T HN 0.428 nan 8.240 nan 0.000 0.549 5 P HA -0.107 nan 4.420 nan 0.000 0.216 5 P C 1.244 178.506 177.300 -0.064 0.000 1.153 5 P CA 1.325 64.379 63.100 -0.076 0.000 0.858 5 P CB 0.039 31.711 31.700 -0.048 0.000 0.789 6 E N -0.027 120.143 120.200 -0.050 0.000 2.051 6 E HA -0.174 4.184 4.350 0.012 0.000 0.192 6 E C 2.093 178.663 176.600 -0.051 0.000 0.991 6 E CA 1.195 57.571 56.400 -0.040 0.000 0.799 6 E CB -0.645 29.039 29.700 -0.027 0.000 0.748 6 E HN 0.414 nan 8.360 nan 0.000 0.449 7 E N 0.555 120.715 120.200 -0.066 0.000 2.051 7 E HA -0.228 4.129 4.350 0.012 0.000 0.192 7 E C 2.054 178.588 176.600 -0.110 0.000 0.991 7 E CA 1.192 57.543 56.400 -0.083 0.000 0.799 7 E CB -0.083 29.563 29.700 -0.090 0.000 0.748 7 E HN 0.081 nan 8.360 nan 0.000 0.449 8 K N 0.678 121.005 120.400 -0.122 0.000 2.097 8 K HA -0.112 4.216 4.320 0.012 0.000 0.205 8 K C 2.199 178.743 176.600 -0.092 0.000 1.050 8 K CA 1.489 57.697 56.287 -0.131 0.000 0.938 8 K CB 0.091 32.509 32.500 -0.136 0.000 0.718 8 K HN -0.040 nan 8.250 nan 0.000 0.442 9 S N 0.896 116.557 115.700 -0.065 0.000 2.368 9 S HA -0.153 4.324 4.470 0.012 0.000 0.225 9 S C 2.123 176.714 174.600 -0.015 0.000 1.030 9 S CA 1.172 59.350 58.200 -0.036 0.000 0.999 9 S CB -0.337 62.847 63.200 -0.028 0.000 0.844 9 S HN 0.510 nan 8.310 nan 0.000 0.459 10 A N 1.253 124.062 122.820 -0.018 0.000 1.902 10 A HA -0.013 4.314 4.320 0.012 0.000 0.217 10 A C 2.365 179.993 177.584 0.073 0.000 1.181 10 A CA 1.424 53.474 52.037 0.022 0.000 0.623 10 A CB -0.873 18.133 19.000 0.011 0.000 0.818 10 A HN 0.347 nan 8.150 nan 0.000 0.443 11 V N -0.774 119.118 119.914 -0.036 0.000 2.358 11 V HA -0.193 3.934 4.120 0.012 0.000 0.246 11 V C 2.743 178.890 176.094 0.090 0.000 1.047 11 V CA 2.437 64.660 62.300 -0.128 0.000 1.035 11 V CB -1.001 30.560 31.823 -0.436 0.000 0.658 11 V HN 0.586 nan 8.190 nan 0.000 0.452 12 T N 0.018 114.592 114.554 0.032 0.000 2.777 12 T HA -0.119 4.239 4.350 0.012 0.000 0.266 12 T C 2.017 176.802 174.700 0.142 0.000 1.040 12 T CA 1.612 63.759 62.100 0.078 0.000 1.141 12 T CB -0.305 68.569 68.868 0.009 0.000 0.868 12 T HN 0.555 nan 8.240 nan 0.000 0.444 13 A N 1.587 124.466 122.820 0.099 0.000 1.873 13 A HA 0.030 4.357 4.320 0.012 0.000 0.215 13 A C 2.272 179.907 177.584 0.085 0.000 1.186 13 A CA 0.983 53.065 52.037 0.076 0.000 0.616 13 A CB -0.852 18.173 19.000 0.041 0.000 0.823 13 A HN 0.418 nan 8.150 nan 0.000 0.442 14 L N -1.101 120.196 121.223 0.123 0.000 2.046 14 L HA -0.163 4.185 4.340 0.012 0.000 0.208 14 L C 2.266 179.202 176.870 0.110 0.000 1.077 14 L CA 1.902 56.757 54.840 0.025 0.000 0.747 14 L CB -0.879 41.252 42.059 0.120 0.000 0.896 14 L HN 0.787 nan 8.230 nan 0.000 0.432 15 W N 0.788 122.155 121.300 0.113 0.000 2.465 15 W HA -0.120 4.547 4.660 0.011 0.000 0.268 15 W C 1.892 178.464 176.519 0.088 0.000 1.242 15 W CA 1.000 58.432 57.345 0.145 0.000 1.248 15 W CB -0.157 29.414 29.460 0.185 0.000 1.118 15 W HN 0.313 nan 8.180 nan 0.000 0.587 16 G N 0.854 109.742 108.800 0.146 0.000 2.462 16 G HA2 -0.289 3.678 3.960 0.012 0.000 0.220 16 G HA3 -0.289 3.678 3.960 0.012 0.000 0.220 16 G C 1.428 176.322 174.900 -0.010 0.000 1.121 16 G CA 0.722 45.855 45.100 0.056 0.000 0.758 16 G HN 0.284 nan 8.290 nan 0.000 0.559 17 K N -0.246 120.146 120.400 -0.013 0.000 2.404 17 K HA 0.228 4.555 4.320 0.012 0.000 0.194 17 K C 0.018 176.675 176.600 0.096 0.000 1.023 17 K CA -0.262 56.062 56.287 0.062 0.000 1.094 17 K CB 1.050 33.625 32.500 0.124 0.000 0.841 17 K HN 0.114 nan 8.250 nan 0.000 0.523 18 V N 3.205 123.041 119.914 -0.129 0.000 2.455 18 V HA 0.009 4.136 4.120 0.012 0.000 0.273 18 V C 0.181 176.085 176.094 -0.316 0.000 1.045 18 V CA -0.802 61.337 62.300 -0.267 0.000 0.976 18 V CB 0.659 31.990 31.823 -0.820 0.000 0.993 18 V HN 0.248 nan 8.190 nan 0.000 0.475 19 N N 5.080 123.632 118.700 -0.247 0.000 2.406 19 N HA 0.041 4.789 4.740 0.012 0.000 0.269 19 N C 0.901 176.251 175.510 -0.266 0.000 1.210 19 N CA 0.202 53.116 53.050 -0.227 0.000 0.966 19 N CB 1.319 39.688 38.487 -0.198 0.000 1.293 19 N HN 0.419 nan 8.380 nan 0.000 0.491 20 V N 3.065 122.827 119.914 -0.252 0.000 2.392 20 V HA -0.248 3.879 4.120 0.012 0.000 0.249 20 V C 1.572 177.548 176.094 -0.196 0.000 1.059 20 V CA 1.652 63.812 62.300 -0.234 0.000 1.051 20 V CB -0.340 31.404 31.823 -0.133 0.000 0.658 20 V HN 0.588 nan 8.190 nan 0.000 0.455 21 D N -0.003 120.307 120.400 -0.150 0.000 2.103 21 D HA -0.171 4.477 4.640 0.012 0.000 0.190 21 D C 2.250 178.473 176.300 -0.129 0.000 0.997 21 D CA 1.559 55.487 54.000 -0.120 0.000 0.833 21 D CB -0.246 40.501 40.800 -0.090 0.000 0.961 21 D HN 0.497 nan 8.370 nan 0.000 0.447 22 E N 0.381 120.489 120.200 -0.153 0.000 2.072 22 E HA -0.060 4.297 4.350 0.012 0.000 0.190 22 E C 2.477 178.975 176.600 -0.169 0.000 0.982 22 E CA 0.313 56.621 56.400 -0.154 0.000 0.803 22 E CB -0.218 29.369 29.700 -0.190 0.000 0.755 22 E HN 0.153 nan 8.360 nan 0.000 0.453 23 V N 1.292 121.071 119.914 -0.225 0.000 2.515 23 V HA -0.130 3.997 4.120 0.012 0.000 0.250 23 V C 2.381 178.404 176.094 -0.119 0.000 1.058 23 V CA 1.838 64.013 62.300 -0.209 0.000 1.064 23 V CB -0.854 30.805 31.823 -0.272 0.000 0.675 23 V HN 0.325 nan 8.190 nan 0.000 0.461 24 G N 0.127 108.826 108.800 -0.169 0.000 2.402 24 G HA2 -0.131 3.837 3.960 0.012 0.000 0.216 24 G HA3 -0.131 3.837 3.960 0.012 0.000 0.216 24 G C 1.606 176.585 174.900 0.131 0.000 1.162 24 G CA 0.883 45.881 45.100 -0.170 0.000 0.777 24 G HN 0.567 nan 8.290 nan 0.000 0.539 25 G N 0.417 109.247 108.800 0.049 0.000 2.403 25 G HA2 -0.076 3.891 3.960 0.012 0.000 0.216 25 G HA3 -0.076 3.891 3.960 0.012 0.000 0.216 25 G C 1.579 176.520 174.900 0.069 0.000 1.154 25 G CA 1.212 46.362 45.100 0.084 0.000 0.784 25 G HN 0.483 nan 8.290 nan 0.000 0.538 26 E N 1.092 121.307 120.200 0.025 0.000 2.051 26 E HA 0.004 4.361 4.350 0.012 0.000 0.192 26 E C 2.666 179.294 176.600 0.046 0.000 0.991 26 E CA 1.556 57.963 56.400 0.011 0.000 0.799 26 E CB -0.513 29.169 29.700 -0.029 0.000 0.748 26 E HN 0.266 nan 8.360 nan 0.000 0.449 27 A N 0.368 123.254 122.820 0.111 0.000 1.873 27 A HA -0.108 4.219 4.320 0.012 0.000 0.215 27 A C 2.210 179.873 177.584 0.130 0.000 1.186 27 A CA 1.507 53.639 52.037 0.159 0.000 0.616 27 A CB -0.816 18.381 19.000 0.329 0.000 0.823 27 A HN 0.393 nan 8.150 nan 0.000 0.442 28 L N 0.105 121.447 121.223 0.200 0.000 2.093 28 L HA 0.039 4.386 4.340 0.012 0.000 0.208 28 L C 2.324 179.181 176.870 -0.021 0.000 1.085 28 L CA 2.236 57.106 54.840 0.050 0.000 0.755 28 L CB -1.011 41.131 42.059 0.137 0.000 0.904 28 L HN 0.281 nan 8.230 nan 0.000 0.435 29 G N -0.730 108.076 108.800 0.010 0.000 2.421 29 G HA2 -0.259 3.708 3.960 0.012 0.000 0.216 29 G HA3 -0.259 3.708 3.960 0.012 0.000 0.216 29 G C 1.776 176.645 174.900 -0.051 0.000 1.171 29 G CA 0.733 45.818 45.100 -0.025 0.000 0.775 29 G HN 0.382 nan 8.290 nan 0.000 0.543 30 R N -0.614 119.860 120.500 -0.043 0.000 2.115 30 R HA 0.040 4.388 4.340 0.012 0.000 0.230 30 R C 2.480 178.725 176.300 -0.093 0.000 1.111 30 R CA 0.900 56.955 56.100 -0.076 0.000 0.976 30 R CB -0.403 29.859 30.300 -0.064 0.000 0.870 30 R HN 0.384 nan 8.270 nan 0.000 0.445 31 L N 1.047 122.242 121.223 -0.048 0.000 2.012 31 L HA -0.166 4.182 4.340 0.012 0.000 0.210 31 L C 1.864 178.686 176.870 -0.080 0.000 1.073 31 L CA 1.729 56.562 54.840 -0.012 0.000 0.748 31 L CB -0.276 41.768 42.059 -0.025 0.000 0.891 31 L HN 0.132 nan 8.230 nan 0.000 0.431 32 L N -1.681 119.481 121.223 -0.101 0.000 2.201 32 L HA -0.157 4.190 4.340 0.012 0.000 0.212 32 L C 2.277 179.070 176.870 -0.130 0.000 1.105 32 L CA 0.615 55.390 54.840 -0.108 0.000 0.775 32 L CB -0.464 41.535 42.059 -0.100 0.000 0.913 32 L HN 0.166 nan 8.230 nan 0.000 0.440 33 V N -1.319 118.509 119.914 -0.142 0.000 2.500 33 V HA -0.114 4.013 4.120 0.012 0.000 0.243 33 V C 2.196 178.149 176.094 -0.234 0.000 1.039 33 V CA 0.890 63.100 62.300 -0.149 0.000 1.053 33 V CB 0.596 32.345 31.823 -0.123 0.000 0.695 33 V HN 0.142 nan 8.190 nan 0.000 0.463 34 V N -1.420 118.284 119.914 -0.350 0.000 2.488 34 V HA -0.054 4.073 4.120 0.012 0.000 0.246 34 V C 0.672 176.242 176.094 -0.872 0.000 1.046 34 V CA 1.152 63.084 62.300 -0.615 0.000 1.053 34 V CB -0.458 30.905 31.823 -0.767 0.000 0.679 34 V HN 0.593 nan 8.190 nan 0.000 0.458 35 Y N 0.332 120.369 120.300 -0.438 0.000 2.837 35 Y HA 0.406 4.963 4.550 0.012 0.000 0.356 35 Y C -1.858 173.471 175.900 -0.951 0.000 1.035 35 Y CA -3.020 54.478 58.100 -1.002 0.000 1.165 35 Y CB 0.404 38.215 38.460 -1.082 0.000 1.147 35 Y HN 0.166 nan 8.280 nan 0.000 0.628 36 P HA -0.143 nan 4.420 nan 0.000 0.226 36 P C 1.076 178.335 177.300 -0.068 0.000 1.153 36 P CA 1.138 64.137 63.100 -0.168 0.000 0.777 36 P CB -0.100 31.581 31.700 -0.031 0.000 0.794 37 W N 0.779 122.123 121.300 0.074 0.000 2.525 37 W HA -0.043 4.624 4.660 0.011 0.000 0.259 37 W C 1.387 177.925 176.519 0.032 0.000 1.253 37 W CA 1.368 58.730 57.345 0.028 0.000 1.262 37 W CB -2.403 27.069 29.460 0.019 0.000 1.122 37 W HN -0.070 nan 8.180 nan 0.000 0.607 38 T N -1.825 112.624 114.554 -0.175 0.000 3.072 38 T HA -0.124 4.233 4.350 0.012 0.000 0.266 38 T C 1.478 176.302 174.700 0.206 0.000 1.127 38 T CA 1.252 63.412 62.100 0.100 0.000 1.107 38 T CB -0.464 68.432 68.868 0.046 0.000 0.910 38 T HN 0.448 nan 8.240 nan 0.000 0.513 39 Q N 1.084 120.934 119.800 0.084 0.000 2.364 39 Q HA -0.063 4.284 4.340 0.012 0.000 0.207 39 Q C 2.477 178.482 176.000 0.009 0.000 0.970 39 Q CA 0.899 56.772 55.803 0.116 0.000 0.888 39 Q CB -0.289 28.478 28.738 0.049 0.000 0.951 39 Q HN 0.765 nan 8.270 nan 0.000 0.469 40 R N -0.124 120.273 120.500 -0.171 0.000 2.200 40 R HA -0.149 4.199 4.340 0.012 0.000 0.234 40 R C 0.809 176.758 176.300 -0.585 0.000 1.127 40 R CA 1.427 57.284 56.100 -0.405 0.000 0.989 40 R CB -0.339 29.626 30.300 -0.559 0.000 0.869 40 R HN 0.184 nan 8.270 nan 0.000 0.459 41 F N -0.604 119.180 119.950 -0.276 0.000 2.765 41 F HA 0.275 4.808 4.527 0.010 0.000 0.302 41 F C 0.265 175.480 175.800 -0.975 0.000 1.111 41 F CA -0.151 57.465 58.000 -0.640 0.000 1.359 41 F CB 0.428 38.895 39.000 -0.888 0.000 1.097 41 F HN -0.111 nan 8.300 nan 0.000 0.577 42 F N -0.522 119.299 119.950 -0.215 0.000 2.790 42 F HA 0.270 4.804 4.527 0.012 0.000 0.371 42 F C 1.359 177.003 175.800 -0.260 0.000 1.293 42 F CA -0.711 56.980 58.000 -0.516 0.000 1.205 42 F CB -0.195 38.334 39.000 -0.785 0.000 1.047 42 F HN -0.155 nan 8.300 nan 0.000 0.510 43 E N 0.157 120.335 120.200 -0.035 0.000 2.204 43 E HA -0.152 4.205 4.350 0.012 0.000 0.195 43 E C 2.040 178.700 176.600 0.100 0.000 0.990 43 E CA 1.510 57.925 56.400 0.026 0.000 0.821 43 E CB -0.044 29.648 29.700 -0.013 0.000 0.750 43 E HN 0.425 nan 8.360 nan 0.000 0.477 44 S N -0.287 115.500 115.700 0.146 0.000 2.603 44 S HA 0.024 4.501 4.470 0.012 0.000 0.220 44 S C 1.355 176.201 174.600 0.409 0.000 0.967 44 S CA -0.188 58.149 58.200 0.228 0.000 0.920 44 S CB -0.256 63.071 63.200 0.212 0.000 0.773 44 S HN -0.000 nan 8.310 nan 0.000 0.529 45 F N 2.827 122.839 119.950 0.104 0.000 2.748 45 F HA 0.358 4.890 4.527 0.009 0.000 0.299 45 F C 1.989 177.822 175.800 0.054 0.000 1.154 45 F CA -0.399 57.653 58.000 0.087 0.000 1.446 45 F CB -0.853 38.204 39.000 0.096 0.000 1.112 45 F HN 0.487 nan 8.300 nan 0.000 0.584 46 G N 0.165 109.102 108.800 0.228 0.000 2.498 46 G HA2 -0.299 3.668 3.960 0.012 0.000 0.251 46 G HA3 -0.299 3.668 3.960 0.012 0.000 0.251 46 G C -0.571 174.395 174.900 0.110 0.000 1.170 46 G CA -0.148 45.028 45.100 0.127 0.000 0.944 46 G HN 0.239 nan 8.290 nan 0.000 0.567 47 D N 1.233 121.679 120.400 0.076 0.000 2.339 47 D HA 0.501 5.149 4.640 0.012 0.000 0.256 47 D C 1.072 177.405 176.300 0.056 0.000 1.214 47 D CA 0.159 54.191 54.000 0.054 0.000 0.877 47 D CB 0.154 40.974 40.800 0.035 0.000 1.111 47 D HN 0.489 nan 8.370 nan 0.000 0.478 48 L N 2.885 124.137 121.223 0.049 0.000 3.358 48 L HA 0.102 4.449 4.340 0.012 0.000 0.301 48 L C 1.812 178.692 176.870 0.017 0.000 1.276 48 L CA -0.183 54.679 54.840 0.037 0.000 1.028 48 L CB 0.258 42.347 42.059 0.049 0.000 1.421 48 L HN 0.343 nan 8.230 nan 0.000 0.604 49 S N -1.226 114.483 115.700 0.016 0.000 2.383 49 S HA -0.053 4.424 4.470 0.012 0.000 0.227 49 S C 1.111 175.711 174.600 -0.000 0.000 1.026 49 S CA 1.025 59.230 58.200 0.009 0.000 0.981 49 S CB -0.497 62.709 63.200 0.011 0.000 0.818 49 S HN 0.490 nan 8.310 nan 0.000 0.472 50 T N -2.414 112.138 114.554 -0.003 0.000 2.924 50 T HA 0.596 4.953 4.350 0.012 0.000 0.291 50 T C -2.602 172.088 174.700 -0.018 0.000 1.045 50 T CA -2.087 60.007 62.100 -0.011 0.000 1.015 50 T CB 1.760 70.623 68.868 -0.009 0.000 1.103 50 T HN -0.198 nan 8.240 nan 0.000 0.496 51 P HA -0.091 nan 4.420 nan 0.000 0.214 51 P C 0.789 178.073 177.300 -0.026 0.000 1.163 51 P CA 1.309 64.388 63.100 -0.035 0.000 0.889 51 P CB -0.076 31.599 31.700 -0.042 0.000 0.790 52 D N -0.945 119.443 120.400 -0.020 0.000 2.123 52 D HA -0.148 4.500 4.640 0.012 0.000 0.196 52 D C 2.062 178.355 176.300 -0.010 0.000 0.992 52 D CA 1.615 55.606 54.000 -0.015 0.000 0.833 52 D CB -0.758 40.035 40.800 -0.013 0.000 0.954 52 D HN 0.038 nan 8.370 nan 0.000 0.455 53 A N 0.164 122.980 122.820 -0.007 0.000 1.908 53 A HA -0.173 4.154 4.320 0.012 0.000 0.218 53 A C 2.388 179.974 177.584 0.004 0.000 1.181 53 A CA 1.309 53.346 52.037 0.001 0.000 0.627 53 A CB -0.848 18.155 19.000 0.005 0.000 0.818 53 A HN 0.152 nan 8.150 nan 0.000 0.445 54 V N -0.080 119.834 119.914 -0.001 0.000 2.295 54 V HA -0.278 3.850 4.120 0.012 0.000 0.246 54 V C 2.657 178.750 176.094 -0.002 0.000 1.049 54 V CA 2.040 64.341 62.300 0.001 0.000 1.024 54 V CB -0.661 31.152 31.823 -0.018 0.000 0.648 54 V HN 0.510 nan 8.190 nan 0.000 0.447 55 M N 0.440 120.033 119.600 -0.011 0.000 2.229 55 M HA 0.020 4.507 4.480 0.012 0.000 0.264 55 M C 2.065 178.359 176.300 -0.010 0.000 1.063 55 M CA 1.759 57.052 55.300 -0.012 0.000 1.114 55 M CB -1.516 31.073 32.600 -0.019 0.000 1.387 55 M HN 0.436 nan 8.290 nan 0.000 0.420 56 G N 0.075 108.870 108.800 -0.009 0.000 3.042 56 G HA2 -0.062 3.905 3.960 0.012 0.000 0.212 56 G HA3 -0.062 3.905 3.960 0.012 0.000 0.212 56 G C 0.559 175.453 174.900 -0.010 0.000 1.166 56 G CA -0.282 44.812 45.100 -0.011 0.000 0.767 56 G HN 0.377 nan 8.290 nan 0.000 0.546 57 N N 1.520 120.217 118.700 -0.004 0.000 2.468 57 N HA 0.078 4.826 4.740 0.012 0.000 0.265 57 N C -1.103 174.388 175.510 -0.033 0.000 1.199 57 N CA -1.396 51.649 53.050 -0.008 0.000 0.928 57 N CB 2.193 40.693 38.487 0.020 0.000 1.059 57 N HN -0.022 nan 8.380 nan 0.000 0.467 58 P HA -0.091 nan 4.420 nan 0.000 0.219 58 P C 0.606 177.832 177.300 -0.123 0.000 1.150 58 P CA 1.239 64.299 63.100 -0.067 0.000 0.814 58 P CB 0.433 32.097 31.700 -0.060 0.000 0.787 59 K N -0.286 119.978 120.400 -0.225 0.000 2.217 59 K HA 0.004 4.331 4.320 0.012 0.000 0.202 59 K C 2.111 178.437 176.600 -0.456 0.000 1.051 59 K CA 0.722 56.711 56.287 -0.495 0.000 0.952 59 K CB -0.559 31.396 32.500 -0.908 0.000 0.736 59 K HN 0.036 nan 8.250 nan 0.000 0.453 60 V N 2.356 122.174 119.914 -0.161 0.000 2.295 60 V HA -0.245 3.882 4.120 0.012 0.000 0.246 60 V C 2.134 178.285 176.094 0.095 0.000 1.049 60 V CA 1.713 64.067 62.300 0.089 0.000 1.024 60 V CB -0.347 31.528 31.823 0.086 0.000 0.648 60 V HN 0.310 nan 8.190 nan 0.000 0.447 61 K N 0.402 120.817 120.400 0.024 0.000 2.057 61 K HA -0.106 4.221 4.320 0.012 0.000 0.207 61 K C 2.310 178.932 176.600 0.037 0.000 1.049 61 K CA 1.503 57.805 56.287 0.026 0.000 0.931 61 K CB -0.436 32.059 32.500 -0.008 0.000 0.714 61 K HN 0.461 nan 8.250 nan 0.000 0.440 62 A N 1.245 124.075 122.820 0.018 0.000 1.902 62 A HA -0.217 4.110 4.320 0.012 0.000 0.217 62 A C 2.011 179.661 177.584 0.110 0.000 1.181 62 A CA 1.794 53.849 52.037 0.030 0.000 0.623 62 A CB -0.737 18.258 19.000 -0.009 0.000 0.818 62 A HN 0.391 nan 8.150 nan 0.000 0.443 63 H N -0.423 118.709 119.070 0.104 0.000 2.389 63 H HA 0.043 4.606 4.556 0.012 0.000 0.299 63 H C 2.135 177.676 175.328 0.354 0.000 1.081 63 H CA 1.546 57.757 56.048 0.272 0.000 1.345 63 H CB -0.537 29.501 29.762 0.459 0.000 1.393 63 H HN 0.339 nan 8.280 nan 0.000 0.520 64 G N 0.707 109.670 108.800 0.271 0.000 2.529 64 G HA2 -0.398 3.569 3.960 0.012 0.000 0.219 64 G HA3 -0.398 3.569 3.960 0.012 0.000 0.219 64 G C 1.737 176.573 174.900 -0.107 0.000 1.177 64 G CA 1.048 46.283 45.100 0.226 0.000 0.773 64 G HN 0.428 nan 8.290 nan 0.000 0.573 65 K N 0.151 120.509 120.400 -0.071 0.000 2.074 65 K HA -0.129 4.198 4.320 0.012 0.000 0.209 65 K C 2.527 179.058 176.600 -0.115 0.000 1.048 65 K CA 1.635 57.859 56.287 -0.106 0.000 0.926 65 K CB -0.169 32.305 32.500 -0.042 0.000 0.713 65 K HN 0.275 nan 8.250 nan 0.000 0.444 66 K N 0.163 120.519 120.400 -0.073 0.000 1.985 66 K HA -0.169 4.159 4.320 0.012 0.000 0.210 66 K C 2.163 178.765 176.600 0.002 0.000 1.047 66 K CA 1.839 58.108 56.287 -0.029 0.000 0.932 66 K CB -0.309 32.175 32.500 -0.027 0.000 0.716 66 K HN 0.442 nan 8.250 nan 0.000 0.439 67 W N 0.800 122.004 121.300 -0.161 0.000 2.381 67 W HA -0.163 4.503 4.660 0.010 0.000 0.301 67 W C 1.355 177.951 176.519 0.127 0.000 1.205 67 W CA 0.263 57.610 57.345 0.003 0.000 1.285 67 W CB -0.799 28.657 29.460 -0.007 0.000 1.133 67 W HN 0.060 nan 8.180 nan 0.000 0.521 68 L N 2.838 123.447 121.223 -1.024 0.000 2.291 68 L HA 0.165 4.513 4.340 0.012 0.000 0.214 68 L C 2.668 179.479 176.870 -0.097 0.000 1.120 68 L CA 2.262 56.600 54.840 -0.837 0.000 0.799 68 L CB -1.202 40.270 42.059 -0.978 0.000 0.925 68 L HN 0.083 nan 8.230 nan 0.000 0.446 69 G N -0.984 107.777 108.800 -0.065 0.000 2.418 69 G HA2 -0.273 3.694 3.960 0.012 0.000 0.217 69 G HA3 -0.273 3.694 3.960 0.012 0.000 0.217 69 G C 1.591 176.579 174.900 0.146 0.000 1.158 69 G CA 0.705 45.845 45.100 0.067 0.000 0.771 69 G HN 0.550 nan 8.290 nan 0.000 0.545 70 A N 0.062 122.992 122.820 0.184 0.000 1.968 70 A HA 0.164 4.491 4.320 0.012 0.000 0.217 70 A C 2.125 179.924 177.584 0.358 0.000 1.169 70 A CA 1.328 53.514 52.037 0.249 0.000 0.638 70 A CB -0.455 18.736 19.000 0.318 0.000 0.812 70 A HN 0.397 nan 8.150 nan 0.000 0.446 71 F N 1.843 121.927 119.950 0.222 0.000 2.134 71 F HA -0.185 4.349 4.527 0.011 0.000 0.299 71 F C 2.521 178.376 175.800 0.092 0.000 1.097 71 F CA 1.961 60.089 58.000 0.214 0.000 1.264 71 F CB -0.147 38.922 39.000 0.114 0.000 1.001 71 F HN 0.253 nan 8.300 nan 0.000 0.479 72 S N 0.021 115.898 115.700 0.295 0.000 2.368 72 S HA -0.194 4.283 4.470 0.012 0.000 0.224 72 S C 1.450 176.061 174.600 0.019 0.000 1.029 72 S CA 1.337 59.651 58.200 0.191 0.000 0.988 72 S CB -0.598 62.924 63.200 0.538 0.000 0.838 72 S HN 0.427 nan 8.310 nan 0.000 0.462 73 D N 1.728 122.166 120.400 0.064 0.000 2.264 73 D HA 0.019 4.666 4.640 0.012 0.000 0.208 73 D C 2.034 178.339 176.300 0.008 0.000 0.966 73 D CA 1.005 55.027 54.000 0.037 0.000 0.864 73 D CB -0.804 40.020 40.800 0.040 0.000 0.933 73 D HN 0.519 nan 8.370 nan 0.000 0.499 74 G N 0.671 109.420 108.800 -0.084 0.000 2.422 74 G HA2 -0.169 3.798 3.960 0.012 0.000 0.218 74 G HA3 -0.169 3.798 3.960 0.012 0.000 0.218 74 G C 1.601 176.395 174.900 -0.176 0.000 1.140 74 G CA 0.045 45.070 45.100 -0.126 0.000 0.775 74 G HN 0.279 nan 8.290 nan 0.000 0.545 75 L N 0.622 121.646 121.223 -0.331 0.000 2.551 75 L HA 0.110 4.457 4.340 0.012 0.000 0.228 75 L C 2.883 179.586 176.870 -0.279 0.000 1.153 75 L CA 0.463 55.069 54.840 -0.390 0.000 0.851 75 L CB -0.019 41.684 42.059 -0.594 0.000 0.959 75 L HN 0.307 nan 8.230 nan 0.000 0.451 76 A N -1.516 121.146 122.820 -0.263 0.000 2.275 76 A HA 0.007 4.334 4.320 0.012 0.000 0.212 76 A C 0.454 177.628 177.584 -0.684 0.000 1.201 76 A CA 0.302 52.083 52.037 -0.426 0.000 0.843 76 A CB -0.438 18.292 19.000 -0.451 0.000 0.873 76 A HN 0.501 nan 8.150 nan 0.000 0.492 77 H N -1.084 117.891 119.070 -0.157 0.000 2.779 77 H HA 0.343 4.906 4.556 0.013 0.000 0.230 77 H C 0.684 175.933 175.328 -0.132 0.000 1.365 77 H CA -0.391 55.572 56.048 -0.140 0.000 1.086 77 H CB 0.072 29.736 29.762 -0.163 0.000 2.038 77 H HN 0.198 nan 8.280 nan 0.000 0.558 78 L N 0.088 121.263 121.223 -0.080 0.000 2.450 78 L HA -0.109 4.239 4.340 0.012 0.000 0.224 78 L C 0.954 177.790 176.870 -0.056 0.000 1.149 78 L CA 1.144 55.931 54.840 -0.089 0.000 0.816 78 L CB 0.114 42.088 42.059 -0.142 0.000 0.932 78 L HN 0.530 nan 8.230 nan 0.000 0.449 79 D N -0.669 119.708 120.400 -0.038 0.000 2.346 79 D HA -0.023 4.625 4.640 0.012 0.000 0.206 79 D C 0.594 176.887 176.300 -0.013 0.000 1.001 79 D CA 0.534 54.518 54.000 -0.026 0.000 0.871 79 D CB 0.327 41.111 40.800 -0.027 0.000 0.943 79 D HN 0.132 nan 8.370 nan 0.000 0.518 80 N N 0.900 119.597 118.700 -0.004 0.000 2.733 80 N HA 0.165 4.912 4.740 0.012 0.000 0.271 80 N C 0.897 176.392 175.510 -0.024 0.000 1.720 80 N CA -0.083 52.955 53.050 -0.019 0.000 0.803 80 N CB 0.574 39.044 38.487 -0.027 0.000 1.208 80 N HN 0.007 nan 8.380 nan 0.000 0.498 81 L N 0.533 121.759 121.223 0.005 0.000 2.072 81 L HA -0.021 4.327 4.340 0.012 0.000 0.205 81 L C 2.109 179.048 176.870 0.114 0.000 1.079 81 L CA 0.990 55.883 54.840 0.087 0.000 0.752 81 L CB 0.031 42.157 42.059 0.111 0.000 0.906 81 L HN 0.259 nan 8.230 nan 0.000 0.436 82 K N -0.022 120.386 120.400 0.013 0.000 2.032 82 K HA -0.140 4.187 4.320 0.012 0.000 0.209 82 K C 2.088 178.687 176.600 -0.002 0.000 1.048 82 K CA 1.445 57.713 56.287 -0.031 0.000 0.927 82 K CB -0.478 31.882 32.500 -0.233 0.000 0.712 82 K HN 0.386 nan 8.250 nan 0.000 0.441 83 G N 0.401 109.176 108.800 -0.043 0.000 2.408 83 G HA2 -0.217 3.750 3.960 0.012 0.000 0.217 83 G HA3 -0.217 3.750 3.960 0.012 0.000 0.217 83 G C 1.471 176.306 174.900 -0.109 0.000 1.150 83 G CA 1.156 46.224 45.100 -0.054 0.000 0.776 83 G HN 0.216 nan 8.290 nan 0.000 0.542 84 T N 0.795 115.236 114.554 -0.188 0.000 2.746 84 T HA -0.065 4.292 4.350 0.012 0.000 0.267 84 T C 1.607 176.050 174.700 -0.428 0.000 1.039 84 T CA 0.879 62.733 62.100 -0.410 0.000 1.142 84 T CB -0.260 68.250 68.868 -0.596 0.000 0.866 84 T HN 0.226 nan 8.240 nan 0.000 0.444 85 F N 0.708 120.622 119.950 -0.061 0.000 2.693 85 F HA 0.514 5.047 4.527 0.011 0.000 0.303 85 F C 1.979 177.789 175.800 0.015 0.000 1.097 85 F CA -0.750 57.233 58.000 -0.029 0.000 1.330 85 F CB -0.551 38.419 39.000 -0.050 0.000 1.067 85 F HN 0.084 nan 8.300 nan 0.000 0.565 86 A N 0.037 122.939 122.820 0.137 0.000 1.873 86 A HA -0.220 4.107 4.320 0.012 0.000 0.218 86 A C 2.340 180.000 177.584 0.126 0.000 1.193 86 A CA 2.638 54.760 52.037 0.141 0.000 0.629 86 A CB -1.173 17.881 19.000 0.091 0.000 0.826 86 A HN 0.309 nan 8.150 nan 0.000 0.447 87 T N 0.502 115.108 114.554 0.087 0.000 2.746 87 T HA -0.085 4.273 4.350 0.012 0.000 0.267 87 T C 1.777 176.553 174.700 0.126 0.000 1.039 87 T CA 1.511 63.659 62.100 0.080 0.000 1.142 87 T CB -0.400 68.495 68.868 0.046 0.000 0.866 87 T HN 0.363 nan 8.240 nan 0.000 0.444 88 L N 0.829 122.163 121.223 0.185 0.000 2.201 88 L HA -0.054 4.293 4.340 0.012 0.000 0.212 88 L C 2.840 179.905 176.870 0.326 0.000 1.105 88 L CA 0.700 55.711 54.840 0.284 0.000 0.775 88 L CB -0.561 41.715 42.059 0.362 0.000 0.913 88 L HN 0.275 nan 8.230 nan 0.000 0.440 89 S N 0.012 115.856 115.700 0.240 0.000 2.348 89 S HA -0.209 4.269 4.470 0.012 0.000 0.221 89 S C 1.858 176.561 174.600 0.172 0.000 1.033 89 S CA 1.430 59.779 58.200 0.248 0.000 1.010 89 S CB -0.069 63.283 63.200 0.253 0.000 0.891 89 S HN 0.424 nan 8.310 nan 0.000 0.442 90 E N 0.287 120.552 120.200 0.109 0.000 2.070 90 E HA -0.213 4.144 4.350 0.012 0.000 0.197 90 E C 2.116 178.717 176.600 0.002 0.000 1.004 90 E CA 1.564 57.984 56.400 0.033 0.000 0.805 90 E CB -0.360 29.363 29.700 0.039 0.000 0.744 90 E HN 0.464 nan 8.360 nan 0.000 0.451 91 L N 0.423 121.678 121.223 0.052 0.000 2.046 91 L HA -0.184 4.164 4.340 0.012 0.000 0.208 91 L C 1.984 178.813 176.870 -0.070 0.000 1.077 91 L CA 2.003 56.836 54.840 -0.011 0.000 0.747 91 L CB -0.394 41.670 42.059 0.010 0.000 0.896 91 L HN 0.079 nan 8.230 nan 0.000 0.432 92 H N -2.068 117.008 119.070 0.010 0.000 2.423 92 H HA -0.129 4.436 4.556 0.015 0.000 0.297 92 H C 2.335 177.603 175.328 -0.100 0.000 1.075 92 H CA 1.662 57.745 56.048 0.058 0.000 1.342 92 H CB -0.348 29.613 29.762 0.332 0.000 1.395 92 H HN 0.573 nan 8.280 nan 0.000 0.530 93 C N 0.221 119.337 119.300 -0.308 0.000 2.576 93 C HA -0.069 4.399 4.460 0.012 0.000 0.281 93 C C 2.166 176.989 174.990 -0.278 0.000 1.292 93 C CA 0.953 59.581 59.018 -0.649 0.000 1.697 93 C CB -0.376 26.641 27.740 -1.205 0.000 2.109 93 C HN 0.520 nan 8.230 nan 0.000 0.497 94 D N 0.260 120.541 120.400 -0.199 0.000 2.194 94 D HA -0.011 4.636 4.640 0.012 0.000 0.204 94 D C 2.204 178.357 176.300 -0.244 0.000 0.964 94 D CA 0.990 54.933 54.000 -0.095 0.000 0.846 94 D CB -0.189 40.615 40.800 0.007 0.000 0.962 94 D HN 0.482 nan 8.370 nan 0.000 0.490 95 K N -0.083 120.124 120.400 -0.323 0.000 2.240 95 K HA 0.246 4.573 4.320 0.012 0.000 0.202 95 K C 2.115 178.383 176.600 -0.552 0.000 1.053 95 K CA 0.168 56.242 56.287 -0.355 0.000 0.973 95 K CB -0.016 32.376 32.500 -0.180 0.000 0.924 95 K HN 0.154 nan 8.250 nan 0.000 0.477 96 L N 0.567 121.525 121.223 -0.440 0.000 2.477 96 L HA 0.115 4.462 4.340 0.012 0.000 0.220 96 L C -0.299 176.459 176.870 -0.187 0.000 1.106 96 L CA 0.072 54.733 54.840 -0.299 0.000 0.851 96 L CB -0.527 41.382 42.059 -0.251 0.000 0.994 96 L HN 0.320 nan 8.230 nan 0.000 0.462 97 H N -0.617 118.470 119.070 0.030 0.000 2.692 97 H HA -0.105 4.458 4.556 0.011 0.000 0.316 97 H C -0.285 175.142 175.328 0.166 0.000 1.176 97 H CA 0.149 56.246 56.048 0.082 0.000 1.142 97 H CB -2.154 27.654 29.762 0.077 0.000 1.475 97 H HN 0.054 nan 8.280 nan 0.000 0.423 98 V N 1.390 121.400 119.914 0.161 0.000 2.406 98 V HA 0.032 4.160 4.120 0.012 0.000 0.272 98 V C 1.046 177.116 176.094 -0.039 0.000 1.043 98 V CA -0.625 61.603 62.300 -0.120 0.000 0.915 98 V CB 1.739 33.372 31.823 -0.316 0.000 0.988 98 V HN 0.299 nan 8.190 nan 0.000 0.466 99 D N 7.639 128.016 120.400 -0.039 0.000 2.451 99 D HA 0.046 4.693 4.640 0.012 0.000 0.254 99 D C -1.453 174.550 176.300 -0.495 0.000 1.204 99 D CA -1.515 52.407 54.000 -0.130 0.000 0.896 99 D CB 1.628 42.430 40.800 0.004 0.000 1.136 99 D HN 0.246 nan 8.370 nan 0.000 0.499 100 P HA -0.178 nan 4.420 nan 0.000 0.219 100 P C 0.978 177.916 177.300 -0.605 0.000 1.144 100 P CA 0.915 63.479 63.100 -0.893 0.000 0.806 100 P CB 0.282 31.627 31.700 -0.592 0.000 0.771 101 E N -0.034 119.950 120.200 -0.360 0.000 2.160 101 E HA -0.201 4.157 4.350 0.012 0.000 0.195 101 E C 1.692 178.156 176.600 -0.227 0.000 0.991 101 E CA 1.336 57.610 56.400 -0.209 0.000 0.810 101 E CB -0.961 28.670 29.700 -0.115 0.000 0.742 101 E HN 0.198 nan 8.360 nan 0.000 0.466 102 N N -0.325 118.169 118.700 -0.344 0.000 2.289 102 N HA -0.144 4.603 4.740 0.012 0.000 0.184 102 N C 1.325 176.691 175.510 -0.241 0.000 1.016 102 N CA 0.966 53.841 53.050 -0.292 0.000 0.872 102 N CB -0.284 37.992 38.487 -0.353 0.000 0.973 102 N HN 0.243 nan 8.380 nan 0.000 0.433 103 F N 1.747 121.597 119.950 -0.166 0.000 2.186 103 F HA -0.003 4.530 4.527 0.011 0.000 0.299 103 F C 2.348 178.073 175.800 -0.124 0.000 1.090 103 F CA 0.625 58.521 58.000 -0.174 0.000 1.307 103 F CB -0.547 38.342 39.000 -0.184 0.000 1.019 103 F HN -0.008 nan 8.300 nan 0.000 0.489 104 R N 0.141 120.668 120.500 0.044 0.000 2.073 104 R HA -0.053 4.295 4.340 0.012 0.000 0.229 104 R C 2.237 178.526 176.300 -0.020 0.000 1.120 104 R CA 1.061 57.172 56.100 0.019 0.000 0.967 104 R CB -0.844 29.452 30.300 -0.007 0.000 0.862 104 R HN 0.317 nan 8.270 nan 0.000 0.436 105 L N 0.675 121.844 121.223 -0.090 0.000 2.017 105 L HA -0.193 4.155 4.340 0.012 0.000 0.208 105 L C 2.467 179.295 176.870 -0.069 0.000 1.073 105 L CA 0.820 55.562 54.840 -0.163 0.000 0.745 105 L CB -0.435 41.429 42.059 -0.324 0.000 0.894 105 L HN 0.151 nan 8.230 nan 0.000 0.432 106 L N 0.197 121.372 121.223 -0.079 0.000 2.083 106 L HA -0.065 4.283 4.340 0.012 0.000 0.209 106 L C 2.353 179.202 176.870 -0.035 0.000 1.083 106 L CA 2.031 56.804 54.840 -0.111 0.000 0.752 106 L CB -1.144 40.743 42.059 -0.287 0.000 0.899 106 L HN 0.150 nan 8.230 nan 0.000 0.433 107 G N -0.542 108.267 108.800 0.015 0.000 2.491 107 G HA2 -0.367 3.600 3.960 0.012 0.000 0.218 107 G HA3 -0.367 3.600 3.960 0.012 0.000 0.218 107 G C 1.470 176.437 174.900 0.111 0.000 1.180 107 G CA 1.016 46.170 45.100 0.089 0.000 0.774 107 G HN 0.457 nan 8.290 nan 0.000 0.562 108 N N 0.151 118.906 118.700 0.091 0.000 2.142 108 N HA -0.077 4.670 4.740 0.012 0.000 0.186 108 N C 2.335 177.915 175.510 0.117 0.000 1.023 108 N CA 1.047 54.164 53.050 0.113 0.000 0.852 108 N CB -0.494 38.053 38.487 0.099 0.000 0.998 108 N HN 0.206 nan 8.380 nan 0.000 0.424 109 V N 1.263 121.242 119.914 0.108 0.000 2.427 109 V HA -0.152 3.976 4.120 0.012 0.000 0.248 109 V C 2.321 178.461 176.094 0.078 0.000 1.051 109 V CA 0.894 63.252 62.300 0.097 0.000 1.048 109 V CB -0.545 31.335 31.823 0.095 0.000 0.666 109 V HN 0.213 nan 8.190 nan 0.000 0.456 110 L N 0.134 121.416 121.223 0.100 0.000 2.042 110 L HA -0.133 4.214 4.340 0.012 0.000 0.210 110 L C 2.338 179.239 176.870 0.052 0.000 1.076 110 L CA 1.895 56.799 54.840 0.106 0.000 0.749 110 L CB -0.564 41.582 42.059 0.145 0.000 0.893 110 L HN 0.119 nan 8.230 nan 0.000 0.432 111 V N -1.239 118.730 119.914 0.092 0.000 2.407 111 V HA -0.338 3.789 4.120 0.012 0.000 0.248 111 V C 2.644 178.725 176.094 -0.021 0.000 1.055 111 V CA 1.825 64.181 62.300 0.093 0.000 1.049 111 V CB -0.661 31.305 31.823 0.239 0.000 0.662 111 V HN 0.664 nan 8.190 nan 0.000 0.455 112 C N -0.793 118.525 119.300 0.030 0.000 2.429 112 C HA -0.112 4.355 4.460 0.012 0.000 0.277 112 C C 2.735 177.704 174.990 -0.034 0.000 1.262 112 C CA 0.991 60.016 59.018 0.012 0.000 1.733 112 C CB -0.762 26.994 27.740 0.026 0.000 2.010 112 C HN 0.447 nan 8.230 nan 0.000 0.483 113 V N 0.746 120.638 119.914 -0.036 0.000 2.358 113 V HA -0.177 3.950 4.120 0.012 0.000 0.246 113 V C 2.306 178.347 176.094 -0.089 0.000 1.047 113 V CA 1.664 63.950 62.300 -0.024 0.000 1.035 113 V CB -0.566 31.249 31.823 -0.013 0.000 0.658 113 V HN 0.545 nan 8.190 nan 0.000 0.452 114 L N 0.140 121.232 121.223 -0.218 0.000 2.042 114 L HA -0.185 4.162 4.340 0.012 0.000 0.210 114 L C 2.756 179.321 176.870 -0.507 0.000 1.076 114 L CA 1.654 56.287 54.840 -0.345 0.000 0.749 114 L CB -0.865 40.800 42.059 -0.658 0.000 0.893 114 L HN 0.373 nan 8.230 nan 0.000 0.432 115 A N -0.983 121.417 122.820 -0.701 0.000 1.877 115 A HA -0.285 4.042 4.320 0.012 0.000 0.216 115 A C 2.269 179.842 177.584 -0.019 0.000 1.186 115 A CA 1.763 53.627 52.037 -0.287 0.000 0.620 115 A CB -1.010 17.989 19.000 -0.002 0.000 0.822 115 A HN 0.521 nan 8.150 nan 0.000 0.443 116 H N -2.034 116.970 119.070 -0.110 0.000 2.353 116 H HA -0.228 4.335 4.556 0.012 0.000 0.300 116 H C 2.179 177.445 175.328 -0.104 0.000 1.090 116 H CA 2.146 58.149 56.048 -0.074 0.000 1.327 116 H CB -0.080 29.643 29.762 -0.065 0.000 1.383 116 H HN 0.705 nan 8.280 nan 0.000 0.508 117 H N -0.624 118.249 119.070 -0.328 0.000 2.395 117 H HA -0.071 4.493 4.556 0.013 0.000 0.299 117 H C 1.226 176.173 175.328 -0.635 0.000 1.070 117 H CA 1.808 57.501 56.048 -0.593 0.000 1.356 117 H CB -0.118 29.180 29.762 -0.773 0.000 1.401 117 H HN 0.234 nan 8.280 nan 0.000 0.524 118 F N -0.530 119.292 119.950 -0.214 0.000 2.721 118 F HA 0.280 4.814 4.527 0.012 0.000 0.301 118 F C 1.958 177.708 175.800 -0.084 0.000 1.096 118 F CA 0.530 58.421 58.000 -0.182 0.000 1.308 118 F CB 0.092 39.063 39.000 -0.048 0.000 1.086 118 F HN 0.420 nan 8.300 nan 0.000 0.587 119 G N 1.326 110.165 108.800 0.066 0.000 2.634 119 G HA2 -0.498 3.469 3.960 0.012 0.000 0.309 119 G HA3 -0.498 3.469 3.960 0.012 0.000 0.309 119 G C 1.316 176.307 174.900 0.152 0.000 1.265 119 G CA 0.764 45.910 45.100 0.077 0.000 0.998 119 G HN 0.372 nan 8.290 nan 0.000 0.551 120 K N 0.977 121.439 120.400 0.103 0.000 2.281 120 K HA -0.090 4.238 4.320 0.012 0.000 0.203 120 K C 2.287 178.952 176.600 0.109 0.000 1.046 120 K CA 2.122 58.466 56.287 0.095 0.000 0.938 120 K CB -0.198 32.336 32.500 0.057 0.000 0.737 120 K HN 0.616 nan 8.250 nan 0.000 0.458 121 E N -0.370 119.910 120.200 0.134 0.000 2.268 121 E HA -0.159 4.198 4.350 0.012 0.000 0.195 121 E C -0.227 176.474 176.600 0.168 0.000 0.995 121 E CA 0.273 56.748 56.400 0.124 0.000 0.836 121 E CB 0.017 29.791 29.700 0.122 0.000 0.763 121 E HN 0.274 nan 8.360 nan 0.000 0.491 122 F N 2.781 122.770 119.950 0.065 0.000 2.573 122 F HA 0.126 4.661 4.527 0.012 0.000 0.349 122 F C 0.112 175.949 175.800 0.063 0.000 1.213 122 F CA -0.404 57.633 58.000 0.062 0.000 1.300 122 F CB -0.383 38.677 39.000 0.100 0.000 1.661 122 F HN -0.164 nan 8.300 nan 0.000 0.616 123 T N 1.635 116.134 114.554 -0.092 0.000 2.802 123 T HA 0.184 4.542 4.350 0.012 0.000 0.305 123 T C -1.568 173.029 174.700 -0.171 0.000 1.053 123 T CA -1.353 60.698 62.100 -0.082 0.000 1.058 123 T CB 0.979 69.818 68.868 -0.048 0.000 0.988 123 T HN 0.172 nan 8.240 nan 0.000 0.539 124 P HA -0.020 nan 4.420 nan 0.000 0.216 124 P C -1.484 175.757 177.300 -0.098 0.000 1.153 124 P CA 1.273 64.326 63.100 -0.079 0.000 0.858 124 P CB -1.128 30.557 31.700 -0.026 0.000 0.789 125 P HA -0.050 nan 4.420 nan 0.000 0.222 125 P C 1.479 178.728 177.300 -0.085 0.000 1.153 125 P CA 0.845 63.908 63.100 -0.063 0.000 0.798 125 P CB -0.329 31.348 31.700 -0.040 0.000 0.796 126 V N 0.052 119.879 119.914 -0.146 0.000 2.379 126 V HA -0.240 3.887 4.120 0.012 0.000 0.245 126 V C 2.709 178.668 176.094 -0.224 0.000 1.044 126 V CA 1.722 63.936 62.300 -0.144 0.000 1.036 126 V CB -1.233 30.486 31.823 -0.173 0.000 0.664 126 V HN 0.170 nan 8.190 nan 0.000 0.453 127 Q N 0.282 119.751 119.800 -0.551 0.000 2.096 127 Q HA -0.258 4.089 4.340 0.012 0.000 0.204 127 Q C 2.261 178.257 176.000 -0.006 0.000 0.982 127 Q CA 2.211 57.773 55.803 -0.400 0.000 0.850 127 Q CB -0.292 28.263 28.738 -0.305 0.000 0.901 127 Q HN 0.621 nan 8.270 nan 0.000 0.422 128 A N 0.787 123.588 122.820 -0.031 0.000 1.908 128 A HA -0.163 4.164 4.320 0.012 0.000 0.218 128 A C 2.295 179.900 177.584 0.035 0.000 1.181 128 A CA 1.876 53.924 52.037 0.018 0.000 0.627 128 A CB -1.032 17.967 19.000 -0.002 0.000 0.818 128 A HN 0.588 nan 8.150 nan 0.000 0.445 129 A N -1.717 121.112 122.820 0.014 0.000 1.902 129 A HA -0.088 4.240 4.320 0.012 0.000 0.217 129 A C 2.095 179.659 177.584 -0.032 0.000 1.181 129 A CA 1.558 53.576 52.037 -0.031 0.000 0.623 129 A CB -0.784 18.171 19.000 -0.075 0.000 0.818 129 A HN 0.586 nan 8.150 nan 0.000 0.443 130 Y N 0.225 120.569 120.300 0.073 0.000 2.293 130 Y HA -0.172 4.386 4.550 0.012 0.000 0.291 130 Y C 2.799 178.797 175.900 0.163 0.000 1.137 130 Y CA 1.643 59.845 58.100 0.169 0.000 1.202 130 Y CB 0.032 38.686 38.460 0.324 0.000 0.990 130 Y HN 0.341 nan 8.280 nan 0.000 0.537 131 Q N 0.356 120.309 119.800 0.255 0.000 2.167 131 Q HA -0.161 4.186 4.340 0.012 0.000 0.202 131 Q C 1.946 178.019 176.000 0.121 0.000 0.970 131 Q CA 1.146 57.061 55.803 0.187 0.000 0.855 131 Q CB -0.202 28.622 28.738 0.144 0.000 0.911 131 Q HN 0.529 nan 8.270 nan 0.000 0.438 132 K N 0.174 120.619 120.400 0.076 0.000 2.057 132 K HA -0.084 4.243 4.320 0.012 0.000 0.207 132 K C 2.220 178.837 176.600 0.028 0.000 1.049 132 K CA 1.258 57.568 56.287 0.038 0.000 0.931 132 K CB -0.095 32.409 32.500 0.006 0.000 0.714 132 K HN -0.002 nan 8.250 nan 0.000 0.440 133 V N 1.669 121.589 119.914 0.011 0.000 2.307 133 V HA -0.215 3.912 4.120 0.012 0.000 0.245 133 V C 2.458 178.603 176.094 0.085 0.000 1.045 133 V CA 1.860 64.150 62.300 -0.017 0.000 1.024 133 V CB -0.544 31.209 31.823 -0.117 0.000 0.651 133 V HN 0.230 nan 8.190 nan 0.000 0.449 134 V N -0.660 119.376 119.914 0.204 0.000 2.407 134 V HA -0.124 4.003 4.120 0.012 0.000 0.248 134 V C 2.454 178.630 176.094 0.137 0.000 1.055 134 V CA 1.882 64.336 62.300 0.256 0.000 1.049 134 V CB -1.369 30.618 31.823 0.274 0.000 0.662 134 V HN 0.381 nan 8.190 nan 0.000 0.455 135 A N 1.328 124.206 122.820 0.096 0.000 1.930 135 A HA 0.121 4.449 4.320 0.012 0.000 0.217 135 A C 2.374 179.975 177.584 0.028 0.000 1.175 135 A CA 1.725 53.798 52.037 0.059 0.000 0.627 135 A CB -1.388 17.645 19.000 0.054 0.000 0.815 135 A HN 0.683 nan 8.150 nan 0.000 0.443 136 G N -0.727 108.083 108.800 0.016 0.000 2.408 136 G HA2 -0.051 3.917 3.960 0.012 0.000 0.217 136 G HA3 -0.051 3.917 3.960 0.012 0.000 0.217 136 G C 1.472 176.345 174.900 -0.045 0.000 1.150 136 G CA 1.161 46.255 45.100 -0.010 0.000 0.776 136 G HN 0.293 nan 8.290 nan 0.000 0.542 137 V N 1.383 121.257 119.914 -0.066 0.000 2.379 137 V HA -0.061 4.067 4.120 0.012 0.000 0.245 137 V C 3.305 179.235 176.094 -0.273 0.000 1.044 137 V CA 1.845 64.016 62.300 -0.217 0.000 1.036 137 V CB -0.648 31.071 31.823 -0.173 0.000 0.664 137 V HN 0.454 nan 8.190 nan 0.000 0.453 138 A N 0.372 123.123 122.820 -0.116 0.000 1.908 138 A HA -0.312 4.015 4.320 0.012 0.000 0.218 138 A C 2.020 179.576 177.584 -0.046 0.000 1.181 138 A CA 2.503 54.498 52.037 -0.069 0.000 0.627 138 A CB -0.928 18.113 19.000 0.069 0.000 0.818 138 A HN 0.700 nan 8.150 nan 0.000 0.445 139 N N -0.152 118.534 118.700 -0.023 0.000 2.166 139 N HA -0.060 4.687 4.740 0.012 0.000 0.186 139 N C 1.925 177.444 175.510 0.015 0.000 1.019 139 N CA 0.982 54.039 53.050 0.011 0.000 0.856 139 N CB -0.238 38.258 38.487 0.015 0.000 0.993 139 N HN 0.516 nan 8.380 nan 0.000 0.426 140 A N 0.961 123.754 122.820 -0.045 0.000 1.930 140 A HA -0.047 4.280 4.320 0.012 0.000 0.217 140 A C 2.071 179.655 177.584 -0.000 0.000 1.175 140 A CA 0.926 52.962 52.037 -0.001 0.000 0.627 140 A CB -0.540 18.485 19.000 0.042 0.000 0.815 140 A HN 0.200 nan 8.150 nan 0.000 0.443 141 L N -1.133 119.953 121.223 -0.228 0.000 2.291 141 L HA -0.069 4.279 4.340 0.012 0.000 0.214 141 L C 2.627 179.522 176.870 0.041 0.000 1.120 141 L CA 0.769 55.416 54.840 -0.322 0.000 0.799 141 L CB -0.149 41.248 42.059 -1.104 0.000 0.925 141 L HN 0.435 nan 8.230 nan 0.000 0.446 142 A N -2.135 120.743 122.820 0.097 0.000 2.238 142 A HA -0.112 4.216 4.320 0.012 0.000 0.210 142 A C 2.033 179.767 177.584 0.251 0.000 1.179 142 A CA 0.079 52.170 52.037 0.089 0.000 0.827 142 A CB -0.669 18.308 19.000 -0.039 0.000 0.856 142 A HN 0.431 nan 8.150 nan 0.000 0.488 143 H N 0.347 119.517 119.070 0.168 0.000 2.387 143 H HA -0.020 4.543 4.556 0.012 0.000 0.299 143 H C 0.603 176.054 175.328 0.204 0.000 1.090 143 H CA 1.336 57.474 56.048 0.149 0.000 1.332 143 H CB 0.251 30.076 29.762 0.104 0.000 1.386 143 H HN 0.162 nan 8.280 nan 0.000 0.516 144 K N 0.767 121.272 120.400 0.176 0.000 2.437 144 K HA 0.024 4.351 4.320 0.012 0.000 0.198 144 K C -0.629 176.095 176.600 0.207 0.000 1.024 144 K CA -0.216 56.116 56.287 0.075 0.000 1.148 144 K CB -0.377 32.186 32.500 0.106 0.000 0.860 144 K HN 0.224 nan 8.250 nan 0.000 0.515 145 Y N 1.597 121.959 120.300 0.103 0.000 2.411 145 Y HA 0.045 4.604 4.550 0.014 0.000 0.333 145 Y C 1.145 177.133 175.900 0.147 0.000 1.186 145 Y CA -0.021 58.157 58.100 0.129 0.000 1.381 145 Y CB 0.455 38.962 38.460 0.078 0.000 1.273 145 Y HN 0.284 nan 8.280 nan 0.000 0.546 146 H N 0.000 119.132 119.070 0.103 0.000 2.539 146 H HA 0.000 4.563 4.556 0.011 0.000 0.296 146 H CA 0.000 56.083 56.048 0.057 0.000 1.023 146 H CB 0.000 29.770 29.762 0.013 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496