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 2jc2_1_B DATA FIRST_RESID 33 DATA SEQUENCE DPLYGYFAAV AGQDGQIDAD ELQRCLTQSG IAGGYKPFNL ETCRLMVSML DATA SEQUENCE DRDMSGTMGF NEFKELWAVL NGWRQHFISL DTDRSGTVDP QELQKALTTM DATA SEQUENCE GFRLSPQAVN SIAKRYSTNG KITFDDYIAC CVKLRALTDS FRRRDTAQQG DATA SEQUENCE VVNFPYDDFI QCVMSV 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 33 D HA 0.000 nan 4.640 nan 0.000 0.175 33 D C 0.000 176.324 176.300 0.040 0.000 2.045 33 D CA 0.000 54.003 54.000 0.005 0.000 0.868 33 D CB 0.000 40.809 40.800 0.014 0.000 0.688 34 P HA 0.027 nan 4.420 nan 0.000 0.219 34 P C 1.587 178.912 177.300 0.041 0.000 1.150 34 P CA 0.238 63.353 63.100 0.025 0.000 0.814 34 P CB 0.522 32.261 31.700 0.065 0.000 0.787 35 L N -2.476 118.835 121.223 0.147 0.000 2.313 35 L HA -0.061 4.279 4.340 0.000 0.000 0.214 35 L C 2.278 179.281 176.870 0.222 0.000 1.119 35 L CA 1.199 56.194 54.840 0.257 0.000 0.809 35 L CB -1.500 40.681 42.059 0.202 0.000 0.933 35 L HN -0.040 nan 8.230 nan 0.000 0.449 36 Y N 0.268 120.591 120.300 0.038 0.000 2.224 36 Y HA -0.176 4.375 4.550 0.000 0.000 0.289 36 Y C 2.319 178.260 175.900 0.069 0.000 1.146 36 Y CA 1.608 59.738 58.100 0.050 0.000 1.182 36 Y CB -0.301 38.153 38.460 -0.010 0.000 0.983 36 Y HN 0.175 nan 8.280 nan 0.000 0.524 37 G N -1.258 107.577 108.800 0.058 0.000 2.418 37 G HA2 -0.289 3.671 3.960 0.000 0.000 0.217 37 G HA3 -0.289 3.671 3.960 0.000 0.000 0.217 37 G C 1.328 176.163 174.900 -0.107 0.000 1.158 37 G CA 1.058 46.108 45.100 -0.084 0.000 0.771 37 G HN 0.556 nan 8.290 nan 0.000 0.545 38 Y N -0.933 119.403 120.300 0.061 0.000 2.242 38 Y HA 0.032 4.582 4.550 0.000 0.000 0.291 38 Y C 2.393 178.301 175.900 0.013 0.000 1.137 38 Y CA 0.733 58.853 58.100 0.034 0.000 1.181 38 Y CB -0.317 38.171 38.460 0.046 0.000 0.989 38 Y HN 0.207 nan 8.280 nan 0.000 0.527 39 F N 0.629 120.585 119.950 0.010 0.000 2.060 39 F HA -0.189 4.338 4.527 0.001 0.000 0.295 39 F C 2.410 178.101 175.800 -0.182 0.000 1.120 39 F CA 1.406 59.341 58.000 -0.108 0.000 1.205 39 F CB -0.595 38.284 39.000 -0.202 0.000 0.986 39 F HN -0.047 nan 8.300 nan 0.000 0.470 40 A N 0.271 123.032 122.820 -0.098 0.000 2.019 40 A HA -0.076 4.244 4.320 0.000 0.000 0.219 40 A C 2.268 179.778 177.584 -0.123 0.000 1.164 40 A CA 1.544 53.487 52.037 -0.157 0.000 0.644 40 A CB -1.512 17.387 19.000 -0.169 0.000 0.805 40 A HN 0.521 nan 8.150 nan 0.000 0.449 41 A N -0.429 122.342 122.820 -0.083 0.000 2.067 41 A HA 0.111 4.431 4.320 0.000 0.000 0.219 41 A C 1.986 179.521 177.584 -0.082 0.000 1.158 41 A CA 1.929 53.936 52.037 -0.051 0.000 0.661 41 A CB -0.574 18.427 19.000 0.002 0.000 0.801 41 A HN 1.188 nan 8.150 nan 0.000 0.452 42 V N -4.723 115.099 119.914 -0.154 0.000 3.612 42 V HA 0.619 4.739 4.120 0.000 0.000 0.268 42 V C 1.043 176.987 176.094 -0.250 0.000 1.365 42 V CA 0.031 62.227 62.300 -0.173 0.000 1.044 42 V CB -0.959 30.769 31.823 -0.158 0.000 0.820 42 V HN 0.514 nan 8.190 nan 0.000 0.444 43 A N 1.545 124.139 122.820 -0.377 0.000 2.498 43 A HA 0.626 4.946 4.320 0.000 0.000 0.239 43 A C 1.017 178.486 177.584 -0.192 0.000 1.068 43 A CA 0.670 52.462 52.037 -0.408 0.000 0.766 43 A CB -0.214 18.469 19.000 -0.529 0.000 1.003 43 A HN 0.817 nan 8.150 nan 0.000 0.497 44 G N 0.024 108.739 108.800 -0.142 0.000 2.489 44 G HA2 0.345 4.305 3.960 0.000 0.000 0.271 44 G HA3 0.345 4.305 3.960 0.000 0.000 0.271 44 G C 0.495 175.371 174.900 -0.040 0.000 1.427 44 G CA -0.086 44.969 45.100 -0.074 0.000 1.057 44 G HN 0.782 nan 8.290 nan 0.000 0.532 45 Q N -0.344 119.444 119.800 -0.021 0.000 2.378 45 Q HA -0.025 4.315 4.340 0.000 0.000 0.205 45 Q C 1.554 177.560 176.000 0.010 0.000 0.954 45 Q CA 1.107 56.908 55.803 -0.003 0.000 0.901 45 Q CB 0.163 28.900 28.738 -0.002 0.000 0.981 45 Q HN 0.694 nan 8.270 nan 0.000 0.483 46 D N -0.860 119.545 120.400 0.009 0.000 2.355 46 D HA 0.011 4.652 4.640 0.000 0.000 0.218 46 D C 1.116 177.445 176.300 0.047 0.000 1.004 46 D CA 0.817 54.831 54.000 0.023 0.000 0.880 46 D CB -0.132 40.680 40.800 0.019 0.000 0.911 46 D HN 0.226 nan 8.370 nan 0.000 0.528 47 G N -0.178 108.654 108.800 0.052 0.000 2.143 47 G HA2 -0.277 3.684 3.960 0.000 0.000 0.248 47 G HA3 -0.277 3.684 3.960 0.000 0.000 0.248 47 G C 0.003 175.016 174.900 0.189 0.000 0.991 47 G CA 0.297 45.465 45.100 0.114 0.000 0.689 47 G HN 0.485 nan 8.290 nan 0.000 0.522 48 Q N -0.930 118.927 119.800 0.096 0.000 2.552 48 Q HA 0.777 5.117 4.340 0.000 0.000 0.289 48 Q C 0.070 176.033 176.000 -0.062 0.000 1.097 48 Q CA -0.887 54.992 55.803 0.126 0.000 0.812 48 Q CB 2.276 31.073 28.738 0.098 0.000 1.460 48 Q HN 0.737 nan 8.270 nan 0.000 0.452 49 I N -1.689 118.850 120.570 -0.050 0.000 2.608 49 I HA 0.527 4.697 4.170 0.000 0.000 0.295 49 I C -0.718 175.372 176.117 -0.046 0.000 1.049 49 I CA -0.944 60.270 61.300 -0.143 0.000 1.063 49 I CB 1.840 39.679 38.000 -0.268 0.000 1.248 49 I HN 0.532 nan 8.210 nan 0.000 0.424 50 D N 4.878 125.245 120.400 -0.056 0.000 2.564 50 D HA 0.435 5.075 4.640 0.000 0.000 0.273 50 D C 1.103 177.385 176.300 -0.030 0.000 1.192 50 D CA -0.280 53.703 54.000 -0.029 0.000 1.080 50 D CB 1.261 42.045 40.800 -0.026 0.000 1.160 50 D HN 0.648 nan 8.370 nan 0.000 0.607 51 A N -0.038 122.770 122.820 -0.019 0.000 1.883 51 A HA -0.227 4.093 4.320 0.000 0.000 0.217 51 A C 1.773 179.342 177.584 -0.025 0.000 1.186 51 A CA 1.947 53.974 52.037 -0.017 0.000 0.624 51 A CB -0.830 18.163 19.000 -0.012 0.000 0.822 51 A HN 0.634 nan 8.150 nan 0.000 0.444 52 D N -0.596 119.786 120.400 -0.029 0.000 2.117 52 D HA -0.135 4.505 4.640 0.000 0.000 0.197 52 D C 1.950 178.223 176.300 -0.044 0.000 0.987 52 D CA 1.565 55.545 54.000 -0.032 0.000 0.829 52 D CB -0.214 40.567 40.800 -0.030 0.000 0.961 52 D HN 0.661 nan 8.370 nan 0.000 0.460 53 E N 0.028 120.192 120.200 -0.060 0.000 2.152 53 E HA -0.125 4.225 4.350 0.000 0.000 0.192 53 E C 2.051 178.599 176.600 -0.086 0.000 0.983 53 E CA 0.114 56.461 56.400 -0.088 0.000 0.818 53 E CB 0.040 29.662 29.700 -0.130 0.000 0.758 53 E HN 0.095 nan 8.360 nan 0.000 0.467 54 L N 1.249 122.435 121.223 -0.062 0.000 2.093 54 L HA -0.197 4.143 4.340 0.000 0.000 0.208 54 L C 2.336 179.185 176.870 -0.035 0.000 1.085 54 L CA 1.759 56.577 54.840 -0.037 0.000 0.755 54 L CB -0.335 41.717 42.059 -0.012 0.000 0.904 54 L HN 0.074 nan 8.230 nan 0.000 0.435 55 Q N -0.511 119.267 119.800 -0.036 0.000 2.061 55 Q HA -0.274 4.066 4.340 0.000 0.000 0.204 55 Q C 2.347 178.321 176.000 -0.043 0.000 0.984 55 Q CA 2.186 57.967 55.803 -0.036 0.000 0.846 55 Q CB -0.044 28.676 28.738 -0.031 0.000 0.902 55 Q HN 0.488 nan 8.270 nan 0.000 0.421 56 R N -0.895 119.578 120.500 -0.044 0.000 2.148 56 R HA -0.063 4.278 4.340 0.000 0.000 0.223 56 R C 2.497 178.767 176.300 -0.050 0.000 1.088 56 R CA 0.996 57.070 56.100 -0.043 0.000 0.985 56 R CB -0.380 29.897 30.300 -0.039 0.000 0.880 56 R HN 0.330 nan 8.270 nan 0.000 0.451 57 C N 0.419 119.688 119.300 -0.052 0.000 2.466 57 C HA 0.063 4.523 4.460 0.000 0.000 0.278 57 C C 2.318 177.261 174.990 -0.078 0.000 1.288 57 C CA 0.527 59.520 59.018 -0.040 0.000 1.722 57 C CB -0.789 26.936 27.740 -0.024 0.000 2.017 57 C HN 0.449 nan 8.230 nan 0.000 0.488 58 L N 0.201 121.381 121.223 -0.071 0.000 2.109 58 L HA -0.091 4.250 4.340 0.000 0.000 0.207 58 L C 2.700 179.491 176.870 -0.132 0.000 1.086 58 L CA 1.883 56.670 54.840 -0.090 0.000 0.760 58 L CB -0.935 41.089 42.059 -0.058 0.000 0.910 58 L HN 0.364 nan 8.230 nan 0.000 0.437 59 T N -0.278 114.208 114.554 -0.112 0.000 2.674 59 T HA -0.259 4.091 4.350 0.000 0.000 0.265 59 T C 1.765 176.374 174.700 -0.153 0.000 1.039 59 T CA 1.768 63.802 62.100 -0.110 0.000 1.150 59 T CB -0.347 68.477 68.868 -0.073 0.000 0.864 59 T HN 0.524 nan 8.240 nan 0.000 0.427 60 Q N 0.988 120.675 119.800 -0.189 0.000 2.297 60 Q HA 0.060 4.400 4.340 0.000 0.000 0.204 60 Q C 2.157 177.768 176.000 -0.648 0.000 0.962 60 Q CA 1.198 56.840 55.803 -0.267 0.000 0.879 60 Q CB -0.400 28.259 28.738 -0.132 0.000 0.947 60 Q HN 0.298 nan 8.270 nan 0.000 0.462 61 S N 0.057 115.335 115.700 -0.703 0.000 2.453 61 S HA 0.093 4.563 4.470 0.000 0.000 0.231 61 S C 1.320 175.707 174.600 -0.355 0.000 1.005 61 S CA 0.969 58.708 58.200 -0.769 0.000 0.949 61 S CB 0.092 63.055 63.200 -0.395 0.000 0.774 61 S HN 0.812 nan 8.310 nan 0.000 0.510 62 G N 0.618 109.272 108.800 -0.242 0.000 2.229 62 G HA2 -0.155 3.806 3.960 0.000 0.000 0.189 62 G HA3 -0.155 3.806 3.960 0.000 0.000 0.189 62 G C 0.053 174.887 174.900 -0.109 0.000 1.000 62 G CA -0.456 44.562 45.100 -0.137 0.000 0.663 62 G HN 0.451 nan 8.290 nan 0.000 0.493 63 I N 2.316 122.816 120.570 -0.116 0.000 2.287 63 I HA 0.594 4.764 4.170 0.000 0.000 0.290 63 I C 0.807 176.863 176.117 -0.102 0.000 1.069 63 I CA -0.354 60.888 61.300 -0.095 0.000 1.237 63 I CB 1.170 39.125 38.000 -0.075 0.000 1.418 63 I HN 0.273 nan 8.210 nan 0.000 0.481 64 A N 4.166 126.916 122.820 -0.118 0.000 2.293 64 A HA 0.627 4.948 4.320 0.000 0.000 0.302 64 A C 1.284 178.787 177.584 -0.136 0.000 1.119 64 A CA -0.185 51.774 52.037 -0.131 0.000 0.823 64 A CB 0.947 19.847 19.000 -0.166 0.000 1.097 64 A HN 0.828 nan 8.150 nan 0.000 0.491 65 G N -0.020 108.709 108.800 -0.117 0.000 2.511 65 G HA2 0.431 4.391 3.960 0.000 0.000 0.217 65 G HA3 0.431 4.391 3.960 0.000 0.000 0.217 65 G C 0.696 175.517 174.900 -0.131 0.000 1.133 65 G CA 1.106 46.146 45.100 -0.101 0.000 0.792 65 G HN 1.723 nan 8.290 nan 0.000 0.539 66 G N -1.818 106.866 108.800 -0.194 0.000 2.335 66 G HA2 0.405 4.366 3.960 0.000 0.000 0.291 66 G HA3 0.405 4.366 3.960 0.000 0.000 0.291 66 G C -1.793 172.900 174.900 -0.345 0.000 1.261 66 G CA -1.081 43.859 45.100 -0.267 0.000 0.871 66 G HN 0.018 nan 8.290 nan 0.000 0.491 67 Y N 1.092 121.371 120.300 -0.034 0.000 2.361 67 Y HA 0.566 5.116 4.550 0.000 0.000 0.332 67 Y C 0.836 176.711 175.900 -0.043 0.000 1.101 67 Y CA -0.515 57.555 58.100 -0.050 0.000 1.137 67 Y CB 1.909 40.337 38.460 -0.053 0.000 1.207 67 Y HN 0.596 nan 8.280 nan 0.000 0.463 68 K N 2.236 122.701 120.400 0.107 0.000 2.203 68 K HA 0.721 5.041 4.320 0.000 0.000 0.251 68 K C -2.904 173.698 176.600 0.003 0.000 0.944 68 K CA -1.936 54.379 56.287 0.046 0.000 0.829 68 K CB 1.113 33.627 32.500 0.022 0.000 1.125 68 K HN 0.280 nan 8.250 nan 0.000 0.430 69 P HA 0.100 nan 4.420 nan 0.000 0.273 69 P C -0.839 176.458 177.300 -0.004 0.000 1.250 69 P CA -0.368 62.745 63.100 0.021 0.000 0.793 69 P CB 0.237 31.992 31.700 0.091 0.000 1.011 70 F N 0.350 120.354 119.950 0.090 0.000 2.553 70 F HA -0.014 4.514 4.527 0.000 0.000 0.356 70 F C 1.795 177.630 175.800 0.057 0.000 1.142 70 F CA 0.206 58.249 58.000 0.072 0.000 1.322 70 F CB 0.008 39.044 39.000 0.060 0.000 1.126 70 F HN 0.289 nan 8.300 nan 0.000 0.599 71 N N 2.527 121.383 118.700 0.259 0.000 2.329 71 N HA -0.103 4.638 4.740 0.000 0.000 0.237 71 N C 1.033 176.628 175.510 0.142 0.000 1.258 71 N CA -0.526 52.620 53.050 0.159 0.000 0.866 71 N CB 0.502 39.067 38.487 0.131 0.000 1.102 71 N HN 0.585 nan 8.380 nan 0.000 0.440 72 L N 2.406 123.686 121.223 0.096 0.000 2.083 72 L HA -0.165 4.175 4.340 0.000 0.000 0.209 72 L C 2.258 179.162 176.870 0.057 0.000 1.083 72 L CA 1.818 56.701 54.840 0.073 0.000 0.752 72 L CB -1.329 40.762 42.059 0.053 0.000 0.899 72 L HN 0.730 nan 8.230 nan 0.000 0.433 73 E N -0.506 119.727 120.200 0.055 0.000 2.077 73 E HA -0.183 4.168 4.350 0.000 0.000 0.193 73 E C 1.904 178.526 176.600 0.037 0.000 0.989 73 E CA 2.114 58.539 56.400 0.041 0.000 0.800 73 E CB -0.113 29.612 29.700 0.043 0.000 0.746 73 E HN 0.413 nan 8.360 nan 0.000 0.452 74 T N -0.423 114.163 114.554 0.052 0.000 2.746 74 T HA -0.159 4.191 4.350 0.000 0.000 0.267 74 T C 2.068 176.738 174.700 -0.051 0.000 1.039 74 T CA 1.299 63.403 62.100 0.007 0.000 1.142 74 T CB -0.695 68.202 68.868 0.048 0.000 0.866 74 T HN 0.289 nan 8.240 nan 0.000 0.444 75 C N 1.289 120.585 119.300 -0.007 0.000 2.425 75 C HA 0.012 4.472 4.460 0.000 0.000 0.277 75 C C 2.902 177.890 174.990 -0.004 0.000 1.280 75 C CA 0.344 59.355 59.018 -0.011 0.000 1.744 75 C CB -0.992 26.776 27.740 0.047 0.000 1.989 75 C HN 0.528 nan 8.230 nan 0.000 0.491 76 R N 0.511 121.015 120.500 0.007 0.000 2.081 76 R HA -0.064 4.276 4.340 0.000 0.000 0.235 76 R C 2.067 178.363 176.300 -0.006 0.000 1.131 76 R CA 1.198 57.300 56.100 0.004 0.000 0.960 76 R CB -0.376 29.928 30.300 0.007 0.000 0.856 76 R HN 0.524 nan 8.270 nan 0.000 0.436 77 L N 0.044 121.260 121.223 -0.011 0.000 2.046 77 L HA -0.191 4.150 4.340 0.000 0.000 0.208 77 L C 2.495 179.353 176.870 -0.020 0.000 1.077 77 L CA 1.348 56.179 54.840 -0.016 0.000 0.747 77 L CB -0.319 41.729 42.059 -0.018 0.000 0.896 77 L HN 0.233 nan 8.230 nan 0.000 0.432 78 M N -1.048 118.531 119.600 -0.035 0.000 2.086 78 M HA -0.202 4.278 4.480 0.000 0.000 0.261 78 M C 2.334 178.631 176.300 -0.005 0.000 1.067 78 M CA 1.514 56.794 55.300 -0.033 0.000 1.116 78 M CB -0.458 32.101 32.600 -0.067 0.000 1.348 78 M HN 0.053 nan 8.290 nan 0.000 0.407 79 V N 0.344 120.260 119.914 0.003 0.000 2.287 79 V HA -0.282 3.838 4.120 0.000 0.000 0.248 79 V C 2.527 178.624 176.094 0.006 0.000 1.053 79 V CA 2.285 64.594 62.300 0.014 0.000 1.027 79 V CB -1.113 30.719 31.823 0.015 0.000 0.646 79 V HN 0.656 nan 8.190 nan 0.000 0.447 80 S N -0.764 114.935 115.700 -0.001 0.000 2.481 80 S HA -0.163 4.307 4.470 0.000 0.000 0.231 80 S C 1.928 176.526 174.600 -0.004 0.000 0.996 80 S CA 1.573 59.770 58.200 -0.006 0.000 0.942 80 S CB -0.512 62.680 63.200 -0.013 0.000 0.768 80 S HN 0.577 nan 8.310 nan 0.000 0.520 81 M N 0.125 119.725 119.600 -0.001 0.000 2.254 81 M HA 0.230 4.710 4.480 0.000 0.000 0.265 81 M C 1.284 177.586 176.300 0.003 0.000 1.066 81 M CA 1.359 56.661 55.300 0.004 0.000 1.123 81 M CB -0.002 32.606 32.600 0.014 0.000 1.388 81 M HN 0.375 nan 8.290 nan 0.000 0.425 82 L N -1.203 120.022 121.223 0.004 0.000 2.701 82 L HA 0.172 4.512 4.340 0.000 0.000 0.238 82 L C 0.129 177.004 176.870 0.008 0.000 1.106 82 L CA -0.348 54.495 54.840 0.004 0.000 0.898 82 L CB 0.312 42.374 42.059 0.005 0.000 1.188 82 L HN 0.024 nan 8.230 nan 0.000 0.508 83 D N 0.355 120.760 120.400 0.008 0.000 2.348 83 D HA 0.021 4.661 4.640 0.000 0.000 0.259 83 D C 1.242 177.545 176.300 0.005 0.000 1.296 83 D CA 0.160 54.165 54.000 0.009 0.000 0.931 83 D CB 0.837 41.641 40.800 0.007 0.000 1.067 83 D HN -0.183 nan 8.370 nan 0.000 0.503 84 R N 2.406 122.909 120.500 0.006 0.000 2.161 84 R HA 0.007 4.347 4.340 0.000 0.000 0.213 84 R C 1.191 177.493 176.300 0.003 0.000 1.055 84 R CA 0.836 56.938 56.100 0.003 0.000 0.996 84 R CB -0.557 29.745 30.300 0.004 0.000 0.901 84 R HN 0.518 nan 8.270 nan 0.000 0.456 85 D N -0.444 119.959 120.400 0.005 0.000 2.269 85 D HA 0.051 4.691 4.640 0.000 0.000 0.208 85 D C 0.350 176.652 176.300 0.002 0.000 0.963 85 D CA 0.617 54.620 54.000 0.005 0.000 0.864 85 D CB -0.072 40.733 40.800 0.008 0.000 0.936 85 D HN -0.043 nan 8.370 nan 0.000 0.505 86 M N -0.414 119.187 119.600 0.001 0.000 2.537 86 M HA -0.191 4.289 4.480 0.000 0.000 0.205 86 M C 0.857 177.156 176.300 -0.001 0.000 0.450 86 M CA 0.400 55.699 55.300 -0.002 0.000 0.553 86 M CB -1.948 30.650 32.600 -0.005 0.000 2.046 86 M HN 0.133 nan 8.290 nan 0.000 0.797 87 S N -2.549 113.151 115.700 0.001 0.000 2.540 87 S HA 0.550 5.021 4.470 0.000 0.000 0.218 87 S C 1.597 176.198 174.600 0.002 0.000 0.977 87 S CA 0.532 58.733 58.200 0.002 0.000 0.918 87 S CB 0.675 63.878 63.200 0.005 0.000 0.806 87 S HN 1.647 nan 8.310 nan 0.000 0.496 88 G N 1.400 110.201 108.800 0.002 0.000 2.153 88 G HA2 -0.248 3.713 3.960 0.000 0.000 0.252 88 G HA3 -0.248 3.713 3.960 0.000 0.000 0.252 88 G C 0.171 175.075 174.900 0.007 0.000 0.994 88 G CA 0.565 45.666 45.100 0.002 0.000 0.698 88 G HN 1.178 nan 8.290 nan 0.000 0.521 89 T N -2.842 111.718 114.554 0.010 0.000 2.864 89 T HA 0.792 5.142 4.350 0.000 0.000 0.289 89 T C -0.289 174.424 174.700 0.022 0.000 1.082 89 T CA -0.391 61.717 62.100 0.014 0.000 1.009 89 T CB 2.602 71.477 68.868 0.011 0.000 1.234 89 T HN 0.762 nan 8.240 nan 0.000 0.526 90 M N 1.065 120.683 119.600 0.030 0.000 2.327 90 M HA 0.600 5.080 4.480 0.000 0.000 0.298 90 M C -0.053 176.284 176.300 0.060 0.000 1.065 90 M CA -0.426 54.904 55.300 0.049 0.000 0.916 90 M CB 1.788 34.430 32.600 0.069 0.000 1.630 90 M HN 1.041 nan 8.290 nan 0.000 0.442 91 G N 1.679 110.523 108.800 0.073 0.000 2.588 91 G HA2 0.248 4.208 3.960 0.000 0.000 0.281 91 G HA3 0.248 4.208 3.960 0.000 0.000 0.281 91 G C -0.117 174.883 174.900 0.167 0.000 1.236 91 G CA -0.469 44.694 45.100 0.105 0.000 0.969 91 G HN 0.847 nan 8.290 nan 0.000 0.504 92 F N 0.527 120.514 119.950 0.061 0.000 2.146 92 F HA -0.090 4.437 4.527 0.000 0.000 0.298 92 F C 2.327 178.215 175.800 0.146 0.000 1.096 92 F CA 1.685 59.751 58.000 0.110 0.000 1.275 92 F CB -0.233 38.804 39.000 0.062 0.000 1.008 92 F HN 0.382 nan 8.300 nan 0.000 0.480 93 N N 0.785 119.432 118.700 -0.089 0.000 2.104 93 N HA -0.185 4.555 4.740 0.000 0.000 0.190 93 N C 1.669 177.077 175.510 -0.171 0.000 1.024 93 N CA 1.948 54.879 53.050 -0.198 0.000 0.853 93 N CB -0.400 38.066 38.487 -0.035 0.000 1.008 93 N HN 0.477 nan 8.380 nan 0.000 0.424 94 E N -0.622 119.545 120.200 -0.055 0.000 2.106 94 E HA -0.151 4.200 4.350 0.000 0.000 0.192 94 E C 1.460 178.054 176.600 -0.009 0.000 0.984 94 E CA 0.572 56.957 56.400 -0.025 0.000 0.806 94 E CB -0.199 29.513 29.700 0.021 0.000 0.750 94 E HN 0.343 nan 8.360 nan 0.000 0.458 95 F N 2.239 122.110 119.950 -0.132 0.000 2.134 95 F HA -0.145 4.382 4.527 0.000 0.000 0.299 95 F C 1.938 177.665 175.800 -0.121 0.000 1.097 95 F CA 1.474 59.419 58.000 -0.092 0.000 1.264 95 F CB 0.025 39.002 39.000 -0.037 0.000 1.001 95 F HN -0.233 nan 8.300 nan 0.000 0.479 96 K N 0.108 120.249 120.400 -0.433 0.000 2.063 96 K HA -0.261 4.059 4.320 0.000 0.000 0.208 96 K C 2.212 178.651 176.600 -0.268 0.000 1.048 96 K CA 1.914 57.928 56.287 -0.455 0.000 0.928 96 K CB -0.370 31.826 32.500 -0.507 0.000 0.713 96 K HN 0.410 nan 8.250 nan 0.000 0.442 97 E N 0.606 120.678 120.200 -0.214 0.000 2.110 97 E HA -0.202 4.148 4.350 0.000 0.000 0.193 97 E C 2.011 178.507 176.600 -0.174 0.000 0.988 97 E CA 0.728 57.034 56.400 -0.157 0.000 0.804 97 E CB 0.058 29.686 29.700 -0.120 0.000 0.745 97 E HN 0.103 nan 8.360 nan 0.000 0.458 98 L N -0.223 120.891 121.223 -0.181 0.000 2.027 98 L HA -0.112 4.228 4.340 0.000 0.000 0.206 98 L C 1.974 178.706 176.870 -0.230 0.000 1.074 98 L CA 1.813 56.535 54.840 -0.195 0.000 0.745 98 L CB -0.672 41.315 42.059 -0.120 0.000 0.898 98 L HN 0.305 nan 8.230 nan 0.000 0.433 99 W N 0.117 121.142 121.300 -0.458 0.000 2.358 99 W HA -0.219 4.441 4.660 0.000 0.000 0.303 99 W C 2.401 178.756 176.519 -0.273 0.000 1.208 99 W CA 2.546 59.649 57.345 -0.403 0.000 1.274 99 W CB -0.241 28.885 29.460 -0.558 0.000 1.138 99 W HN 0.282 nan 8.180 nan 0.000 0.515 100 A N -0.706 122.145 122.820 0.051 0.000 1.902 100 A HA -0.168 4.152 4.320 0.000 0.000 0.217 100 A C 1.951 179.396 177.584 -0.232 0.000 1.181 100 A CA 2.092 54.123 52.037 -0.010 0.000 0.623 100 A CB -1.141 17.847 19.000 -0.020 0.000 0.818 100 A HN 0.155 nan 8.150 nan 0.000 0.443 101 V N 0.017 119.716 119.914 -0.358 0.000 2.358 101 V HA -0.209 3.912 4.120 0.000 0.000 0.246 101 V C 2.546 178.177 176.094 -0.772 0.000 1.047 101 V CA 1.770 63.677 62.300 -0.655 0.000 1.035 101 V CB -0.659 30.710 31.823 -0.757 0.000 0.658 101 V HN 0.558 nan 8.190 nan 0.000 0.452 102 L N 0.332 121.246 121.223 -0.515 0.000 2.046 102 L HA -0.181 4.159 4.340 0.000 0.000 0.208 102 L C 2.542 179.295 176.870 -0.196 0.000 1.077 102 L CA 1.810 56.481 54.840 -0.281 0.000 0.747 102 L CB -0.751 41.153 42.059 -0.259 0.000 0.896 102 L HN 0.456 nan 8.230 nan 0.000 0.432 103 N N 0.514 118.962 118.700 -0.420 0.000 2.166 103 N HA -0.153 4.587 4.740 0.000 0.000 0.186 103 N C 1.789 177.226 175.510 -0.122 0.000 1.019 103 N CA 1.524 54.349 53.050 -0.375 0.000 0.856 103 N CB 0.022 38.140 38.487 -0.614 0.000 0.993 103 N HN 0.334 nan 8.380 nan 0.000 0.426 104 G N 0.168 108.883 108.800 -0.143 0.000 2.421 104 G HA2 -0.211 3.749 3.960 0.000 0.000 0.216 104 G HA3 -0.211 3.749 3.960 0.000 0.000 0.216 104 G C 1.171 176.178 174.900 0.178 0.000 1.171 104 G CA 0.364 45.439 45.100 -0.042 0.000 0.775 104 G HN 0.363 nan 8.290 nan 0.000 0.543 105 W N 0.744 122.111 121.300 0.112 0.000 2.388 105 W HA 0.128 4.788 4.660 0.000 0.000 0.294 105 W C 2.634 179.380 176.519 0.379 0.000 1.212 105 W CA 0.445 57.948 57.345 0.264 0.000 1.271 105 W CB -0.703 28.899 29.460 0.237 0.000 1.126 105 W HN 0.218 nan 8.180 nan 0.000 0.535 106 R N 0.441 121.249 120.500 0.513 0.000 2.081 106 R HA -0.170 4.170 4.340 0.000 0.000 0.235 106 R C 2.336 178.794 176.300 0.262 0.000 1.131 106 R CA 1.976 58.332 56.100 0.426 0.000 0.960 106 R CB -0.428 29.999 30.300 0.212 0.000 0.856 106 R HN 0.003 nan 8.270 nan 0.000 0.436 107 Q N -1.046 118.870 119.800 0.194 0.000 2.124 107 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 107 Q C 1.954 178.062 176.000 0.180 0.000 0.977 107 Q CA 1.968 57.855 55.803 0.140 0.000 0.850 107 Q CB -0.607 28.193 28.738 0.103 0.000 0.901 107 Q HN 0.686 nan 8.270 nan 0.000 0.429 108 H N -1.096 118.080 119.070 0.176 0.000 2.395 108 H HA -0.011 4.545 4.556 0.000 0.000 0.299 108 H C 1.638 177.019 175.328 0.088 0.000 1.070 108 H CA 1.702 57.839 56.048 0.148 0.000 1.356 108 H CB -0.273 29.625 29.762 0.228 0.000 1.401 108 H HN 0.393 nan 8.280 nan 0.000 0.524 109 F N 0.387 120.341 119.950 0.006 0.000 2.084 109 F HA -0.095 4.432 4.527 0.000 0.000 0.296 109 F C 2.162 177.870 175.800 -0.153 0.000 1.111 109 F CA 1.480 59.379 58.000 -0.169 0.000 1.224 109 F CB -0.334 38.635 39.000 -0.050 0.000 0.991 109 F HN 0.147 nan 8.300 nan 0.000 0.471 110 I N -0.901 119.759 120.570 0.150 0.000 2.335 110 I HA -0.332 3.839 4.170 0.000 0.000 0.251 110 I C 2.642 178.719 176.117 -0.066 0.000 1.129 110 I CA 1.472 62.793 61.300 0.035 0.000 1.402 110 I CB -0.685 37.327 38.000 0.020 0.000 1.069 110 I HN 0.163 nan 8.210 nan 0.000 0.424 111 S N 0.762 116.405 115.700 -0.095 0.000 2.399 111 S HA -0.084 4.386 4.470 0.000 0.000 0.231 111 S C 1.877 176.355 174.600 -0.204 0.000 1.022 111 S CA 1.292 59.412 58.200 -0.133 0.000 0.983 111 S CB -0.108 63.010 63.200 -0.136 0.000 0.803 111 S HN 0.370 nan 8.310 nan 0.000 0.480 112 L N 0.497 121.528 121.223 -0.320 0.000 2.477 112 L HA 0.251 4.591 4.340 0.000 0.000 0.220 112 L C 0.457 177.133 176.870 -0.323 0.000 1.106 112 L CA 0.025 54.655 54.840 -0.349 0.000 0.851 112 L CB -0.148 41.626 42.059 -0.475 0.000 0.994 112 L HN 0.120 nan 8.230 nan 0.000 0.462 113 D N 0.315 120.519 120.400 -0.326 0.000 2.367 113 D HA 0.006 4.646 4.640 0.000 0.000 0.255 113 D C 1.131 177.359 176.300 -0.120 0.000 1.300 113 D CA 0.237 54.102 54.000 -0.226 0.000 0.959 113 D CB 1.012 41.734 40.800 -0.130 0.000 1.064 113 D HN 0.020 nan 8.370 nan 0.000 0.509 114 T N 1.749 116.239 114.554 -0.106 0.000 2.777 114 T HA -0.152 4.199 4.350 0.000 0.000 0.266 114 T C 0.861 175.537 174.700 -0.040 0.000 1.040 114 T CA 1.172 63.232 62.100 -0.068 0.000 1.141 114 T CB 0.066 68.899 68.868 -0.059 0.000 0.868 114 T HN 0.561 nan 8.240 nan 0.000 0.444 115 D N -0.084 120.299 120.400 -0.029 0.000 2.623 115 D HA 0.111 4.751 4.640 0.000 0.000 0.252 115 D C 0.451 176.747 176.300 -0.006 0.000 1.294 115 D CA -0.376 53.617 54.000 -0.011 0.000 0.824 115 D CB -0.169 40.633 40.800 0.003 0.000 1.070 115 D HN 0.122 nan 8.370 nan 0.000 0.487 116 R N 1.412 121.906 120.500 -0.010 0.000 3.516 116 R HA -0.235 4.105 4.340 0.000 0.000 0.271 116 R C 0.690 176.997 176.300 0.012 0.000 1.098 116 R CA 0.808 56.909 56.100 0.002 0.000 0.732 116 R CB -2.010 28.288 30.300 -0.004 0.000 1.152 116 R HN 0.375 nan 8.270 nan 0.000 0.455 117 S N -1.903 113.810 115.700 0.022 0.000 2.428 117 S HA 0.063 4.534 4.470 0.000 0.000 0.230 117 S C 1.576 176.216 174.600 0.067 0.000 1.014 117 S CA 1.063 59.283 58.200 0.033 0.000 0.957 117 S CB 0.397 63.618 63.200 0.034 0.000 0.784 117 S HN 1.008 nan 8.310 nan 0.000 0.499 118 G N 0.968 109.843 108.800 0.126 0.000 2.175 118 G HA2 -0.214 3.746 3.960 0.000 0.000 0.244 118 G HA3 -0.214 3.746 3.960 0.000 0.000 0.244 118 G C 0.211 175.329 174.900 0.364 0.000 0.982 118 G CA 0.411 45.634 45.100 0.205 0.000 0.641 118 G HN 1.317 nan 8.290 nan 0.000 0.527 119 T N -2.051 112.666 114.554 0.271 0.000 2.907 119 T HA 0.859 5.209 4.350 0.000 0.000 0.292 119 T C -0.154 174.573 174.700 0.046 0.000 1.043 119 T CA -0.180 62.077 62.100 0.262 0.000 1.003 119 T CB 2.782 71.741 68.868 0.153 0.000 1.084 119 T HN 1.685 nan 8.240 nan 0.000 0.483 120 V N -0.992 118.911 119.914 -0.017 0.000 3.074 120 V HA 0.701 4.821 4.120 0.000 0.000 0.314 120 V C -0.424 175.646 176.094 -0.040 0.000 1.117 120 V CA -1.325 60.863 62.300 -0.187 0.000 1.014 120 V CB 1.786 33.312 31.823 -0.497 0.000 1.057 120 V HN 1.084 nan 8.190 nan 0.000 0.438 121 D N 1.321 121.689 120.400 -0.053 0.000 2.423 121 D HA 0.163 4.803 4.640 0.000 0.000 0.238 121 D C -2.089 174.226 176.300 0.025 0.000 1.142 121 D CA -1.370 52.627 54.000 -0.006 0.000 0.884 121 D CB 1.263 42.053 40.800 -0.018 0.000 1.199 121 D HN 0.345 nan 8.370 nan 0.000 0.438 122 P HA -0.150 nan 4.420 nan 0.000 0.219 122 P C 1.359 178.687 177.300 0.047 0.000 1.146 122 P CA 1.389 64.525 63.100 0.060 0.000 0.808 122 P CB 0.139 31.871 31.700 0.054 0.000 0.779 123 Q N -0.667 119.150 119.800 0.029 0.000 2.224 123 Q HA -0.191 4.150 4.340 0.000 0.000 0.203 123 Q C 1.974 177.989 176.000 0.026 0.000 0.970 123 Q CA 1.084 56.900 55.803 0.022 0.000 0.865 123 Q CB -0.335 28.409 28.738 0.011 0.000 0.922 123 Q HN 0.245 nan 8.270 nan 0.000 0.445 124 E N 0.575 120.791 120.200 0.027 0.000 2.216 124 E HA -0.117 4.233 4.350 0.000 0.000 0.192 124 E C 1.539 178.204 176.600 0.110 0.000 0.988 124 E CA 0.310 56.732 56.400 0.038 0.000 0.834 124 E CB 0.047 29.730 29.700 -0.030 0.000 0.772 124 E HN 0.181 nan 8.360 nan 0.000 0.479 125 L N 0.520 121.816 121.223 0.122 0.000 2.156 125 L HA -0.092 4.249 4.340 0.000 0.000 0.208 125 L C 1.781 178.662 176.870 0.018 0.000 1.095 125 L CA 1.621 56.535 54.840 0.125 0.000 0.770 125 L CB -0.295 41.833 42.059 0.115 0.000 0.914 125 L HN 0.095 nan 8.230 nan 0.000 0.439 126 Q N -0.788 119.025 119.800 0.021 0.000 2.124 126 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 126 Q C 2.224 178.217 176.000 -0.011 0.000 0.977 126 Q CA 2.180 57.983 55.803 -0.001 0.000 0.850 126 Q CB -0.140 28.604 28.738 0.009 0.000 0.901 126 Q HN 0.357 nan 8.270 nan 0.000 0.429 127 K N 0.174 120.581 120.400 0.011 0.000 2.057 127 K HA -0.036 4.284 4.320 0.000 0.000 0.206 127 K C 2.178 178.769 176.600 -0.014 0.000 1.050 127 K CA 0.933 57.226 56.287 0.009 0.000 0.935 127 K CB -0.819 31.705 32.500 0.040 0.000 0.715 127 K HN 0.442 nan 8.250 nan 0.000 0.439 128 A N 0.845 123.664 122.820 -0.001 0.000 1.902 128 A HA -0.081 4.240 4.320 0.000 0.000 0.217 128 A C 2.184 179.656 177.584 -0.186 0.000 1.181 128 A CA 1.517 53.507 52.037 -0.078 0.000 0.623 128 A CB -0.524 18.454 19.000 -0.038 0.000 0.818 128 A HN 0.263 nan 8.150 nan 0.000 0.443 129 L N -0.134 120.983 121.223 -0.176 0.000 2.017 129 L HA -0.122 4.218 4.340 0.000 0.000 0.208 129 L C 2.737 179.512 176.870 -0.159 0.000 1.073 129 L CA 2.422 57.153 54.840 -0.183 0.000 0.745 129 L CB -1.490 40.492 42.059 -0.128 0.000 0.894 129 L HN 0.383 nan 8.230 nan 0.000 0.432 130 T N -1.464 113.027 114.554 -0.106 0.000 2.746 130 T HA -0.181 4.169 4.350 0.000 0.000 0.267 130 T C 1.732 176.362 174.700 -0.117 0.000 1.039 130 T CA 1.861 63.909 62.100 -0.087 0.000 1.142 130 T CB -0.419 68.420 68.868 -0.049 0.000 0.866 130 T HN 0.338 nan 8.240 nan 0.000 0.444 131 T N 1.984 116.464 114.554 -0.123 0.000 2.962 131 T HA 0.084 4.434 4.350 0.000 0.000 0.270 131 T C 1.908 176.491 174.700 -0.195 0.000 1.088 131 T CA 0.728 62.751 62.100 -0.128 0.000 1.127 131 T CB -0.320 68.483 68.868 -0.108 0.000 0.883 131 T HN 0.333 nan 8.240 nan 0.000 0.493 132 M N 0.373 119.793 119.600 -0.300 0.000 2.296 132 M HA 0.084 4.564 4.480 0.000 0.000 0.265 132 M C 1.807 177.749 176.300 -0.598 0.000 1.064 132 M CA 1.069 56.052 55.300 -0.528 0.000 1.109 132 M CB -0.239 31.872 32.600 -0.815 0.000 1.396 132 M HN 0.457 nan 8.290 nan 0.000 0.430 133 G N -0.009 108.566 108.800 -0.374 0.000 2.198 133 G HA2 -0.263 3.697 3.960 0.000 0.000 0.257 133 G HA3 -0.263 3.697 3.960 0.000 0.000 0.257 133 G C 0.310 175.158 174.900 -0.085 0.000 1.042 133 G CA -0.152 44.832 45.100 -0.192 0.000 0.791 133 G HN 0.548 nan 8.290 nan 0.000 0.502 134 F N 0.183 120.116 119.950 -0.028 0.000 2.780 134 F HA 0.201 4.728 4.527 0.000 0.000 0.299 134 F C 1.715 177.492 175.800 -0.040 0.000 1.146 134 F CA 0.082 58.063 58.000 -0.032 0.000 1.428 134 F CB 0.147 39.120 39.000 -0.046 0.000 1.115 134 F HN 0.218 nan 8.300 nan 0.000 0.583 135 R N 1.321 121.888 120.500 0.111 0.000 2.958 135 R HA -0.138 4.202 4.340 0.000 0.000 0.277 135 R C -1.321 175.001 176.300 0.036 0.000 0.940 135 R CA 0.009 56.141 56.100 0.053 0.000 0.664 135 R CB -2.179 28.150 30.300 0.049 0.000 1.551 135 R HN 0.287 nan 8.270 nan 0.000 0.455 136 L N 0.910 122.149 121.223 0.028 0.000 2.334 136 L HA 0.440 4.780 4.340 0.000 0.000 0.273 136 L C 1.056 177.928 176.870 0.003 0.000 1.013 136 L CA -0.791 54.056 54.840 0.011 0.000 0.816 136 L CB 2.040 44.110 42.059 0.018 0.000 1.278 136 L HN 0.403 nan 8.230 nan 0.000 0.431 137 S N 1.020 116.719 115.700 -0.001 0.000 2.579 137 S HA 0.215 4.686 4.470 0.000 0.000 0.275 137 S C -1.965 172.636 174.600 0.001 0.000 1.345 137 S CA -0.963 57.237 58.200 0.000 0.000 1.031 137 S CB 0.858 64.058 63.200 0.000 0.000 0.892 137 S HN 0.430 nan 8.310 nan 0.000 0.529 138 P HA -0.136 nan 4.420 nan 0.000 0.218 138 P C 1.608 178.911 177.300 0.005 0.000 1.148 138 P CA 0.962 64.064 63.100 0.003 0.000 0.822 138 P CB 0.035 31.737 31.700 0.003 0.000 0.784 139 Q N -0.736 119.067 119.800 0.005 0.000 2.230 139 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 139 Q C 1.914 177.919 176.000 0.009 0.000 0.963 139 Q CA 1.539 57.347 55.803 0.007 0.000 0.866 139 Q CB -0.357 28.385 28.738 0.006 0.000 0.931 139 Q HN 0.140 nan 8.270 nan 0.000 0.452 140 A N -0.331 122.492 122.820 0.007 0.000 1.874 140 A HA -0.062 4.258 4.320 0.000 0.000 0.214 140 A C 2.246 179.837 177.584 0.012 0.000 1.189 140 A CA 1.045 53.087 52.037 0.008 0.000 0.615 140 A CB -0.561 18.440 19.000 0.001 0.000 0.830 140 A HN 0.216 nan 8.150 nan 0.000 0.443 141 V N 1.203 121.122 119.914 0.007 0.000 2.332 141 V HA -0.272 3.848 4.120 0.000 0.000 0.248 141 V C 2.267 178.369 176.094 0.014 0.000 1.055 141 V CA 2.316 64.619 62.300 0.005 0.000 1.038 141 V CB -1.007 30.814 31.823 -0.003 0.000 0.651 141 V HN 0.544 nan 8.190 nan 0.000 0.450 142 N N 0.539 119.248 118.700 0.016 0.000 2.216 142 N HA -0.110 4.630 4.740 0.000 0.000 0.183 142 N C 2.104 177.632 175.510 0.031 0.000 1.017 142 N CA 1.638 54.701 53.050 0.022 0.000 0.861 142 N CB -0.459 38.038 38.487 0.017 0.000 0.986 142 N HN 0.639 nan 8.380 nan 0.000 0.428 143 S N 0.238 115.955 115.700 0.028 0.000 2.402 143 S HA 0.007 4.477 4.470 0.000 0.000 0.229 143 S C 2.030 176.659 174.600 0.049 0.000 1.021 143 S CA 0.487 58.705 58.200 0.031 0.000 0.974 143 S CB -0.514 62.700 63.200 0.022 0.000 0.800 143 S HN 0.226 nan 8.310 nan 0.000 0.484 144 I N 2.310 122.916 120.570 0.061 0.000 2.202 144 I HA -0.124 4.047 4.170 0.000 0.000 0.242 144 I C 3.093 179.310 176.117 0.166 0.000 1.091 144 I CA 1.115 62.482 61.300 0.111 0.000 1.368 144 I CB -0.686 37.359 38.000 0.074 0.000 1.058 144 I HN 0.408 nan 8.210 nan 0.000 0.410 145 A N 0.844 123.725 122.820 0.102 0.000 1.908 145 A HA -0.267 4.054 4.320 0.000 0.000 0.218 145 A C 2.282 179.939 177.584 0.120 0.000 1.181 145 A CA 1.880 53.982 52.037 0.109 0.000 0.627 145 A CB -0.526 18.513 19.000 0.064 0.000 0.818 145 A HN 0.332 nan 8.150 nan 0.000 0.445 146 K N -0.903 119.545 120.400 0.079 0.000 2.063 146 K HA -0.165 4.156 4.320 0.000 0.000 0.208 146 K C 2.382 179.004 176.600 0.036 0.000 1.048 146 K CA 1.569 57.888 56.287 0.052 0.000 0.928 146 K CB -0.197 32.322 32.500 0.030 0.000 0.713 146 K HN 0.454 nan 8.250 nan 0.000 0.442 147 R N 0.114 120.626 120.500 0.021 0.000 2.115 147 R HA -0.124 4.217 4.340 0.000 0.000 0.230 147 R C 0.909 177.097 176.300 -0.188 0.000 1.111 147 R CA 1.405 57.443 56.100 -0.104 0.000 0.976 147 R CB 0.014 30.205 30.300 -0.181 0.000 0.870 147 R HN 0.266 nan 8.270 nan 0.000 0.445 148 Y N -0.142 120.165 120.300 0.013 0.000 2.537 148 Y HA 0.194 4.744 4.550 0.000 0.000 0.303 148 Y C 0.220 176.146 175.900 0.044 0.000 1.176 148 Y CA -0.112 58.002 58.100 0.023 0.000 1.273 148 Y CB 0.602 39.070 38.460 0.014 0.000 1.110 148 Y HN -0.105 nan 8.280 nan 0.000 0.518 149 S N 0.946 116.720 115.700 0.122 0.000 2.437 149 S HA 0.392 4.863 4.470 0.000 0.000 0.305 149 S C -0.063 174.578 174.600 0.068 0.000 1.109 149 S CA -0.639 57.622 58.200 0.102 0.000 1.099 149 S CB 0.270 63.517 63.200 0.079 0.000 1.004 149 S HN 0.298 nan 8.310 nan 0.000 0.475 150 T N 2.621 117.222 114.554 0.077 0.000 2.809 150 T HA 0.460 4.810 4.350 0.000 0.000 0.296 150 T C -0.093 174.639 174.700 0.054 0.000 1.015 150 T CA -0.881 61.254 62.100 0.058 0.000 0.954 150 T CB 0.165 69.072 68.868 0.065 0.000 0.950 150 T HN 0.759 nan 8.240 nan 0.000 0.450 151 N N 2.121 120.845 118.700 0.040 0.000 2.705 151 N HA -0.239 4.501 4.740 0.000 0.000 0.255 151 N C 1.125 176.660 175.510 0.041 0.000 1.008 151 N CA 0.934 54.006 53.050 0.037 0.000 0.742 151 N CB -1.248 37.261 38.487 0.036 0.000 0.906 151 N HN 1.489 nan 8.380 nan 0.000 0.541 152 G N -0.655 108.170 108.800 0.041 0.000 2.168 152 G HA2 -0.338 3.622 3.960 0.000 0.000 0.257 152 G HA3 -0.338 3.622 3.960 0.000 0.000 0.257 152 G C 0.006 174.935 174.900 0.049 0.000 0.997 152 G CA 1.242 46.367 45.100 0.041 0.000 0.708 152 G HN 0.577 nan 8.290 nan 0.000 0.520 153 K N -0.731 119.708 120.400 0.064 0.000 2.508 153 K HA 0.677 4.998 4.320 0.000 0.000 0.260 153 K C -0.250 176.418 176.600 0.115 0.000 0.949 153 K CA -0.920 55.414 56.287 0.079 0.000 0.834 153 K CB 2.095 34.639 32.500 0.074 0.000 1.365 153 K HN 0.497 nan 8.250 nan 0.000 0.437 154 I N -1.178 119.482 120.570 0.150 0.000 2.404 154 I HA 0.466 4.636 4.170 0.000 0.000 0.293 154 I C 0.203 176.492 176.117 0.287 0.000 0.992 154 I CA -0.404 61.023 61.300 0.213 0.000 1.149 154 I CB 1.819 39.965 38.000 0.243 0.000 1.315 154 I HN 0.593 nan 8.210 nan 0.000 0.446 155 T N 1.726 116.433 114.554 0.254 0.000 2.788 155 T HA 0.223 4.574 4.350 0.000 0.000 0.287 155 T C 0.691 175.533 174.700 0.237 0.000 1.007 155 T CA -0.145 62.108 62.100 0.255 0.000 1.005 155 T CB 0.852 69.820 68.868 0.166 0.000 1.012 155 T HN 0.702 nan 8.240 nan 0.000 0.530 156 F N 0.483 120.346 119.950 -0.144 0.000 2.171 156 F HA -0.039 4.488 4.527 0.000 0.000 0.300 156 F C 2.138 177.874 175.800 -0.107 0.000 1.090 156 F CA 1.863 59.515 58.000 -0.579 0.000 1.293 156 F CB -0.281 38.258 39.000 -0.768 0.000 1.013 156 F HN 0.811 nan 8.300 nan 0.000 0.486 157 D N 0.014 120.400 120.400 -0.023 0.000 2.117 157 D HA -0.205 4.435 4.640 0.000 0.000 0.197 157 D C 1.777 178.110 176.300 0.054 0.000 0.987 157 D CA 1.767 55.803 54.000 0.059 0.000 0.829 157 D CB -0.186 40.694 40.800 0.134 0.000 0.961 157 D HN 0.231 nan 8.370 nan 0.000 0.460 158 D N -1.005 119.459 120.400 0.106 0.000 2.149 158 D HA -0.156 4.484 4.640 0.000 0.000 0.201 158 D C 1.679 177.961 176.300 -0.029 0.000 0.972 158 D CA 0.552 54.655 54.000 0.172 0.000 0.835 158 D CB -0.465 40.522 40.800 0.311 0.000 0.966 158 D HN 0.359 nan 8.370 nan 0.000 0.476 159 Y N 1.242 121.468 120.300 -0.122 0.000 2.081 159 Y HA -0.276 4.274 4.550 0.000 0.000 0.280 159 Y C 2.172 177.852 175.900 -0.366 0.000 1.163 159 Y CA 1.475 59.465 58.100 -0.184 0.000 1.135 159 Y CB -0.273 38.200 38.460 0.023 0.000 0.970 159 Y HN -0.159 nan 8.280 nan 0.000 0.498 160 I N 0.558 120.956 120.570 -0.286 0.000 2.179 160 I HA -0.280 3.890 4.170 0.000 0.000 0.242 160 I C 2.688 178.599 176.117 -0.344 0.000 1.088 160 I CA 1.634 62.721 61.300 -0.355 0.000 1.357 160 I CB -1.244 36.585 38.000 -0.285 0.000 1.051 160 I HN 0.356 nan 8.210 nan 0.000 0.409 161 A N -0.689 121.987 122.820 -0.241 0.000 1.892 161 A HA -0.337 3.983 4.320 0.000 0.000 0.218 161 A C 2.579 179.965 177.584 -0.330 0.000 1.188 161 A CA 2.155 54.092 52.037 -0.167 0.000 0.631 161 A CB -1.617 17.406 19.000 0.037 0.000 0.822 161 A HN 0.620 nan 8.150 nan 0.000 0.447 162 C N -1.081 117.784 119.300 -0.724 0.000 2.413 162 C HA -0.164 4.296 4.460 0.000 0.000 0.276 162 C C 2.920 177.566 174.990 -0.574 0.000 1.236 162 C CA 1.207 59.632 59.018 -0.988 0.000 1.735 162 C CB -1.777 25.137 27.740 -1.377 0.000 2.031 162 C HN 0.687 nan 8.230 nan 0.000 0.474 163 C N 0.108 119.009 119.300 -0.664 0.000 2.432 163 C HA -0.053 4.407 4.460 0.000 0.000 0.277 163 C C 2.707 177.491 174.990 -0.344 0.000 1.249 163 C CA 1.446 60.050 59.018 -0.690 0.000 1.725 163 C CB -1.286 25.623 27.740 -1.386 0.000 2.028 163 C HN 0.585 nan 8.230 nan 0.000 0.477 164 V N 1.072 120.849 119.914 -0.228 0.000 2.295 164 V HA -0.247 3.873 4.120 0.000 0.000 0.246 164 V C 2.495 178.574 176.094 -0.026 0.000 1.049 164 V CA 2.206 64.504 62.300 -0.004 0.000 1.024 164 V CB -0.690 31.134 31.823 0.001 0.000 0.648 164 V HN 0.567 nan 8.190 nan 0.000 0.447 165 K N -0.314 120.040 120.400 -0.076 0.000 2.057 165 K HA -0.212 4.108 4.320 0.000 0.000 0.207 165 K C 2.164 178.738 176.600 -0.044 0.000 1.049 165 K CA 1.640 57.902 56.287 -0.042 0.000 0.931 165 K CB -0.284 32.210 32.500 -0.009 0.000 0.714 165 K HN 0.313 nan 8.250 nan 0.000 0.440 166 L N 1.618 122.805 121.223 -0.060 0.000 2.042 166 L HA -0.196 4.144 4.340 0.000 0.000 0.210 166 L C 2.405 179.236 176.870 -0.066 0.000 1.076 166 L CA 1.774 56.596 54.840 -0.030 0.000 0.749 166 L CB -0.484 41.589 42.059 0.023 0.000 0.893 166 L HN 0.147 nan 8.230 nan 0.000 0.432 167 R N -0.928 119.594 120.500 0.036 0.000 2.066 167 R HA -0.109 4.231 4.340 0.000 0.000 0.232 167 R C 2.193 178.441 176.300 -0.088 0.000 1.131 167 R CA 1.339 57.447 56.100 0.012 0.000 0.955 167 R CB -0.402 30.036 30.300 0.231 0.000 0.851 167 R HN 0.510 nan 8.270 nan 0.000 0.432 168 A N 0.617 123.417 122.820 -0.034 0.000 1.930 168 A HA -0.098 4.222 4.320 0.000 0.000 0.217 168 A C 2.118 179.673 177.584 -0.048 0.000 1.175 168 A CA 1.039 53.057 52.037 -0.032 0.000 0.627 168 A CB -0.404 18.587 19.000 -0.016 0.000 0.815 168 A HN 0.329 nan 8.150 nan 0.000 0.443 169 L N -0.994 120.191 121.223 -0.064 0.000 2.109 169 L HA -0.112 4.229 4.340 0.000 0.000 0.207 169 L C 2.746 179.588 176.870 -0.047 0.000 1.086 169 L CA 1.584 56.398 54.840 -0.042 0.000 0.760 169 L CB -0.633 41.400 42.059 -0.045 0.000 0.910 169 L HN 0.322 nan 8.230 nan 0.000 0.437 170 T N -0.910 113.527 114.554 -0.196 0.000 2.746 170 T HA -0.171 4.180 4.350 0.000 0.000 0.267 170 T C 1.395 176.016 174.700 -0.131 0.000 1.039 170 T CA 1.455 63.379 62.100 -0.293 0.000 1.142 170 T CB -0.211 68.147 68.868 -0.850 0.000 0.866 170 T HN 0.299 nan 8.240 nan 0.000 0.444 171 D N 0.944 121.267 120.400 -0.128 0.000 2.144 171 D HA -0.021 4.620 4.640 0.000 0.000 0.199 171 D C 2.430 178.737 176.300 0.012 0.000 0.984 171 D CA 0.832 54.806 54.000 -0.043 0.000 0.834 171 D CB -0.405 40.374 40.800 -0.035 0.000 0.955 171 D HN 0.229 nan 8.370 nan 0.000 0.465 172 S N -0.066 115.653 115.700 0.031 0.000 2.368 172 S HA -0.124 4.346 4.470 0.000 0.000 0.225 172 S C 1.669 176.339 174.600 0.116 0.000 1.030 172 S CA 0.421 58.659 58.200 0.064 0.000 0.999 172 S CB -0.296 62.945 63.200 0.068 0.000 0.844 172 S HN 0.264 nan 8.310 nan 0.000 0.459 173 F N 2.222 122.182 119.950 0.016 0.000 2.146 173 F HA -0.041 4.486 4.527 0.000 0.000 0.298 173 F C 2.280 178.066 175.800 -0.023 0.000 1.096 173 F CA 1.294 59.316 58.000 0.036 0.000 1.275 173 F CB -0.067 38.953 39.000 0.034 0.000 1.008 173 F HN 0.006 nan 8.300 nan 0.000 0.480 174 R N -0.197 120.396 120.500 0.156 0.000 2.115 174 R HA -0.057 4.283 4.340 0.000 0.000 0.230 174 R C 2.331 178.607 176.300 -0.040 0.000 1.111 174 R CA 1.105 57.241 56.100 0.061 0.000 0.976 174 R CB -0.279 30.063 30.300 0.069 0.000 0.870 174 R HN 0.245 nan 8.270 nan 0.000 0.445 175 R N 0.064 120.541 120.500 -0.039 0.000 2.120 175 R HA -0.109 4.231 4.340 0.000 0.000 0.234 175 R C 2.114 178.349 176.300 -0.108 0.000 1.123 175 R CA 1.366 57.433 56.100 -0.055 0.000 0.975 175 R CB -0.066 30.215 30.300 -0.032 0.000 0.866 175 R HN 0.147 nan 8.270 nan 0.000 0.446 176 R N -0.053 120.336 120.500 -0.185 0.000 2.140 176 R HA -0.034 4.306 4.340 0.000 0.000 0.213 176 R C 0.470 176.573 176.300 -0.328 0.000 1.059 176 R CA 0.507 56.438 56.100 -0.282 0.000 1.000 176 R CB 0.083 30.132 30.300 -0.418 0.000 0.910 176 R HN -0.016 nan 8.270 nan 0.000 0.455 177 D N 0.526 120.708 120.400 -0.364 0.000 2.600 177 D HA -0.004 4.636 4.640 0.000 0.000 0.226 177 D C 0.189 176.403 176.300 -0.144 0.000 1.119 177 D CA 0.263 54.087 54.000 -0.295 0.000 1.051 177 D CB 0.451 41.079 40.800 -0.287 0.000 1.106 177 D HN 0.085 nan 8.370 nan 0.000 0.491 178 T N -0.124 114.351 114.554 -0.131 0.000 2.915 178 T HA -0.055 4.295 4.350 0.000 0.000 0.269 178 T C 1.729 176.395 174.700 -0.055 0.000 1.071 178 T CA 0.904 62.955 62.100 -0.081 0.000 1.132 178 T CB 0.135 68.958 68.868 -0.076 0.000 0.878 178 T HN 0.371 nan 8.240 nan 0.000 0.479 179 A N 0.632 123.416 122.820 -0.060 0.000 2.251 179 A HA 0.189 4.509 4.320 0.000 0.000 0.209 179 A C 0.836 178.410 177.584 -0.018 0.000 1.187 179 A CA -0.040 51.976 52.037 -0.036 0.000 0.823 179 A CB -0.358 18.619 19.000 -0.038 0.000 0.846 179 A HN 0.508 nan 8.150 nan 0.000 0.486 180 Q N -1.309 118.482 119.800 -0.015 0.000 2.460 180 Q HA -0.265 4.075 4.340 0.000 0.000 0.311 180 Q C 0.608 176.627 176.000 0.033 0.000 1.396 180 Q CA 0.934 56.748 55.803 0.018 0.000 0.838 180 Q CB -1.684 27.067 28.738 0.021 0.000 1.140 180 Q HN 0.856 nan 8.270 nan 0.000 0.415 181 Q N -0.682 119.137 119.800 0.032 0.000 2.391 181 Q HA 0.146 4.487 4.340 0.000 0.000 0.211 181 Q C 1.386 177.442 176.000 0.092 0.000 0.908 181 Q CA 0.908 56.736 55.803 0.042 0.000 0.920 181 Q CB 0.475 29.221 28.738 0.013 0.000 1.056 181 Q HN 0.712 nan 8.270 nan 0.000 0.523 182 G N 0.233 109.135 108.800 0.169 0.000 2.159 182 G HA2 -0.216 3.744 3.960 0.000 0.000 0.256 182 G HA3 -0.216 3.744 3.960 0.000 0.000 0.256 182 G C -0.250 174.879 174.900 0.381 0.000 0.977 182 G CA 0.386 45.654 45.100 0.279 0.000 0.652 182 G HN 0.247 nan 8.290 nan 0.000 0.531 183 V N -0.202 119.870 119.914 0.262 0.000 2.709 183 V HA 0.734 4.854 4.120 0.000 0.000 0.308 183 V C -0.157 175.912 176.094 -0.043 0.000 1.062 183 V CA -0.890 61.535 62.300 0.207 0.000 0.901 183 V CB 2.289 34.171 31.823 0.099 0.000 1.003 183 V HN 0.322 nan 8.190 nan 0.000 0.425 184 V N 2.983 122.826 119.914 -0.117 0.000 2.531 184 V HA 0.396 4.516 4.120 0.000 0.000 0.301 184 V C -0.118 175.805 176.094 -0.286 0.000 1.034 184 V CA -0.844 61.194 62.300 -0.437 0.000 0.865 184 V CB 2.004 33.238 31.823 -0.982 0.000 0.995 184 V HN 0.943 nan 8.190 nan 0.000 0.424 185 N N 3.844 122.374 118.700 -0.284 0.000 2.399 185 N HA 0.249 4.989 4.740 0.000 0.000 0.259 185 N C -1.152 174.235 175.510 -0.205 0.000 1.160 185 N CA 0.273 53.228 53.050 -0.160 0.000 0.946 185 N CB 0.054 38.471 38.487 -0.116 0.000 1.156 185 N HN 0.528 nan 8.380 nan 0.000 0.489 186 F N 4.361 124.314 119.950 0.005 0.000 2.347 186 F HA 0.399 4.926 4.527 0.000 0.000 0.366 186 F C -1.540 174.288 175.800 0.046 0.000 1.107 186 F CA -2.031 55.994 58.000 0.042 0.000 1.058 186 F CB 1.294 40.344 39.000 0.083 0.000 1.236 186 F HN 0.419 nan 8.300 nan 0.000 0.456 187 P HA 0.018 nan 4.420 nan 0.000 0.275 187 P C 0.359 177.818 177.300 0.265 0.000 1.228 187 P CA -0.242 62.986 63.100 0.212 0.000 0.786 187 P CB 0.666 32.455 31.700 0.147 0.000 0.927 188 Y N 2.287 122.657 120.300 0.116 0.000 2.069 188 Y HA -0.331 4.219 4.550 0.000 0.000 0.278 188 Y C 1.620 177.617 175.900 0.161 0.000 1.175 188 Y CA 2.367 60.537 58.100 0.117 0.000 1.134 188 Y CB -0.795 37.703 38.460 0.063 0.000 0.965 188 Y HN 0.414 nan 8.280 nan 0.000 0.498 189 D N -0.621 119.774 120.400 -0.008 0.000 2.144 189 D HA -0.158 4.482 4.640 0.000 0.000 0.200 189 D C 1.827 178.089 176.300 -0.063 0.000 0.978 189 D CA 1.600 55.533 54.000 -0.113 0.000 0.833 189 D CB -0.279 40.535 40.800 0.024 0.000 0.961 189 D HN 0.464 nan 8.370 nan 0.000 0.470 190 D N -0.752 119.687 120.400 0.064 0.000 2.144 190 D HA -0.188 4.452 4.640 0.000 0.000 0.199 190 D C 1.670 178.058 176.300 0.146 0.000 0.984 190 D CA 0.674 54.754 54.000 0.133 0.000 0.834 190 D CB -0.191 40.740 40.800 0.219 0.000 0.955 190 D HN 0.235 nan 8.370 nan 0.000 0.465 191 F N 0.509 120.418 119.950 -0.069 0.000 2.102 191 F HA -0.134 4.393 4.527 0.000 0.000 0.298 191 F C 2.049 177.640 175.800 -0.350 0.000 1.105 191 F CA 1.074 58.816 58.000 -0.430 0.000 1.239 191 F CB -0.081 38.622 39.000 -0.495 0.000 0.991 191 F HN -0.077 nan 8.300 nan 0.000 0.474 192 I N 0.793 121.136 120.570 -0.379 0.000 2.163 192 I HA -0.321 3.849 4.170 0.000 0.000 0.243 192 I C 2.449 178.375 176.117 -0.319 0.000 1.085 192 I CA 1.548 62.593 61.300 -0.424 0.000 1.347 192 I CB -1.619 36.118 38.000 -0.438 0.000 1.044 192 I HN 0.377 nan 8.210 nan 0.000 0.408 193 Q N -0.318 119.354 119.800 -0.214 0.000 2.096 193 Q HA -0.260 4.080 4.340 0.000 0.000 0.204 193 Q C 2.672 178.588 176.000 -0.140 0.000 0.982 193 Q CA 2.379 58.102 55.803 -0.133 0.000 0.850 193 Q CB -0.136 28.562 28.738 -0.067 0.000 0.901 193 Q HN 0.631 nan 8.270 nan 0.000 0.422 194 C N -0.948 118.255 119.300 -0.163 0.000 2.462 194 C HA -0.067 4.393 4.460 0.000 0.000 0.278 194 C C 2.492 177.347 174.990 -0.225 0.000 1.253 194 C CA 1.011 59.948 59.018 -0.136 0.000 1.713 194 C CB -0.853 26.860 27.740 -0.044 0.000 2.049 194 C HN 0.454 nan 8.230 nan 0.000 0.477 195 V N 1.486 121.145 119.914 -0.425 0.000 2.453 195 V HA -0.141 3.979 4.120 0.000 0.000 0.247 195 V C 2.550 178.491 176.094 -0.256 0.000 1.048 195 V CA 1.698 63.755 62.300 -0.405 0.000 1.049 195 V CB -0.678 30.736 31.823 -0.682 0.000 0.672 195 V HN 0.493 nan 8.190 nan 0.000 0.457 196 M N -0.172 119.282 119.600 -0.244 0.000 2.374 196 M HA -0.039 4.441 4.480 0.000 0.000 0.264 196 M C 2.150 178.387 176.300 -0.105 0.000 1.067 196 M CA 1.131 56.340 55.300 -0.152 0.000 1.103 196 M CB -1.148 31.369 32.600 -0.138 0.000 1.402 196 M HN 0.322 nan 8.290 nan 0.000 0.444 197 S N -0.176 115.461 115.700 -0.105 0.000 2.489 197 S HA 0.071 4.541 4.470 0.000 0.000 0.228 197 S C 1.035 175.602 174.600 -0.056 0.000 0.995 197 S CA 0.068 58.227 58.200 -0.068 0.000 0.934 197 S CB 0.237 63.402 63.200 -0.058 0.000 0.771 197 S HN 0.166 nan 8.310 nan 0.000 0.522 198 V N 0.000 119.872 119.914 -0.069 0.000 2.409 198 V HA 0.000 4.120 4.120 0.000 0.000 0.244 198 V CA 0.000 62.269 62.300 -0.051 0.000 1.235 198 V CB 0.000 31.790 31.823 -0.055 0.000 1.184 198 V HN 0.000 nan 8.190 nan 0.000 0.556