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 2d2m_1_A DATA FIRST_RESID 1 DATA SEQUENCE VcNRLEQILV KTQWAQSYGE AENRAAFSRD LFSELFNIQG SSRALFSGVG DATA SEQUENCE VDDMNSAAFT AHCLRVTGAL NRLISQLDQQ ATINADLAHL AGQHASRNLD DATA SEQUENCE ASNFAAMGQA VMSVVPTHLD CFNQHAWGEc YERIASGISG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.058 176.094 -0.060 0.000 1.182 1 V CA 0.000 62.273 62.300 -0.046 0.000 1.235 1 V CB 0.000 31.787 31.823 -0.060 0.000 1.184 2 c N 5.179 123.731 118.600 -0.080 0.000 2.485 2 c HA 0.482 5.052 4.570 -0.000 0.000 0.408 2 c C 1.053 175.095 174.090 -0.079 0.000 1.034 2 c CA -0.385 55.884 56.329 -0.100 0.000 1.267 2 c CB -2.507 39.930 42.510 -0.121 0.000 1.703 2 c HN 0.691 nan 8.230 nan 0.000 0.530 3 N N 3.391 122.056 118.700 -0.059 0.000 2.326 3 N HA 0.131 4.871 4.740 -0.000 0.000 0.239 3 N C 1.190 176.671 175.510 -0.047 0.000 1.301 3 N CA -0.230 52.795 53.050 -0.042 0.000 0.909 3 N CB 0.528 39.003 38.487 -0.021 0.000 1.156 3 N HN 0.427 nan 8.380 nan 0.000 0.462 4 R N -0.005 120.473 120.500 -0.036 0.000 2.140 4 R HA -0.145 4.195 4.340 -0.000 0.000 0.250 4 R C 1.705 177.983 176.300 -0.036 0.000 1.150 4 R CA 1.554 57.633 56.100 -0.035 0.000 0.966 4 R CB -1.213 29.072 30.300 -0.024 0.000 0.869 4 R HN 0.669 nan 8.270 nan 0.000 0.445 5 L N 0.077 121.283 121.223 -0.029 0.000 2.127 5 L HA -0.053 4.287 4.340 -0.000 0.000 0.203 5 L C 2.116 178.963 176.870 -0.039 0.000 1.080 5 L CA 0.957 55.782 54.840 -0.025 0.000 0.768 5 L CB -0.491 41.562 42.059 -0.010 0.000 0.924 5 L HN 0.173 nan 8.230 nan 0.000 0.444 6 E N 0.175 120.346 120.200 -0.048 0.000 2.333 6 E HA -0.229 4.121 4.350 -0.000 0.000 0.198 6 E C 2.074 178.590 176.600 -0.139 0.000 1.007 6 E CA 0.718 57.070 56.400 -0.081 0.000 0.845 6 E CB -0.031 29.617 29.700 -0.086 0.000 0.766 6 E HN 0.565 nan 8.360 nan 0.000 0.507 7 Q N 0.196 119.925 119.800 -0.118 0.000 2.187 7 Q HA -0.074 4.266 4.340 -0.000 0.000 0.199 7 Q C 2.142 178.068 176.000 -0.124 0.000 0.957 7 Q CA 0.732 56.450 55.803 -0.142 0.000 0.857 7 Q CB 0.052 28.727 28.738 -0.104 0.000 0.929 7 Q HN 0.347 nan 8.270 nan 0.000 0.453 8 I N 0.562 121.086 120.570 -0.077 0.000 2.072 8 I HA -0.324 3.846 4.170 -0.000 0.000 0.235 8 I C 2.190 178.284 176.117 -0.039 0.000 1.058 8 I CA 1.177 62.451 61.300 -0.043 0.000 1.320 8 I CB -0.618 37.370 38.000 -0.020 0.000 1.047 8 I HN 0.159 nan 8.210 nan 0.000 0.397 9 L N 0.498 121.698 121.223 -0.038 0.000 2.011 9 L HA -0.304 4.036 4.340 -0.000 0.000 0.225 9 L C 2.695 179.547 176.870 -0.031 0.000 1.084 9 L CA 1.669 56.506 54.840 -0.004 0.000 0.791 9 L CB -0.945 41.109 42.059 -0.009 0.000 0.898 9 L HN 0.146 nan 8.230 nan 0.000 0.440 10 V N -0.329 119.431 119.914 -0.255 0.000 2.252 10 V HA -0.349 3.771 4.120 -0.000 0.000 0.249 10 V C 2.527 178.490 176.094 -0.219 0.000 1.056 10 V CA 2.135 64.087 62.300 -0.580 0.000 1.022 10 V CB -0.647 30.641 31.823 -0.892 0.000 0.641 10 V HN 0.440 nan 8.190 nan 0.000 0.445 11 K N 0.335 120.658 120.400 -0.128 0.000 2.044 11 K HA -0.226 4.094 4.320 -0.000 0.000 0.210 11 K C 2.261 178.952 176.600 0.153 0.000 1.049 11 K CA 2.201 58.499 56.287 0.019 0.000 0.927 11 K CB -0.726 31.770 32.500 -0.006 0.000 0.713 11 K HN 0.760 nan 8.250 nan 0.000 0.443 12 T N -0.744 113.880 114.554 0.116 0.000 2.777 12 T HA -0.182 4.168 4.350 -0.000 0.000 0.266 12 T C 1.990 176.822 174.700 0.220 0.000 1.040 12 T CA 1.102 63.288 62.100 0.143 0.000 1.141 12 T CB -0.224 68.706 68.868 0.104 0.000 0.868 12 T HN 0.224 nan 8.240 nan 0.000 0.444 13 Q N -0.730 119.260 119.800 0.317 0.000 2.230 13 Q HA 0.038 4.378 4.340 -0.000 0.000 0.202 13 Q C 1.945 178.290 176.000 0.575 0.000 0.963 13 Q CA 0.990 57.075 55.803 0.470 0.000 0.866 13 Q CB -0.178 28.993 28.738 0.722 0.000 0.931 13 Q HN 0.767 nan 8.270 nan 0.000 0.452 14 W N 0.480 122.038 121.300 0.429 0.000 2.418 14 W HA -0.065 4.595 4.660 -0.000 0.000 0.292 14 W C 1.763 178.420 176.519 0.230 0.000 1.213 14 W CA 1.364 58.955 57.345 0.410 0.000 1.283 14 W CB -0.053 29.591 29.460 0.307 0.000 1.119 14 W HN 0.144 nan 8.180 nan 0.000 0.542 15 A N 1.189 124.146 122.820 0.229 0.000 1.877 15 A HA -0.270 4.050 4.320 -0.000 0.000 0.216 15 A C 1.913 179.462 177.584 -0.058 0.000 1.186 15 A CA 1.865 53.930 52.037 0.045 0.000 0.620 15 A CB -1.096 17.968 19.000 0.107 0.000 0.822 15 A HN 0.511 nan 8.150 nan 0.000 0.443 16 Q N 0.020 119.839 119.800 0.031 0.000 2.234 16 Q HA -0.150 4.190 4.340 -0.000 0.000 0.206 16 Q C 2.319 178.282 176.000 -0.061 0.000 0.980 16 Q CA 1.811 57.619 55.803 0.009 0.000 0.869 16 Q CB -0.186 28.604 28.738 0.087 0.000 0.912 16 Q HN 0.881 nan 8.270 nan 0.000 0.436 17 S N -1.071 114.550 115.700 -0.131 0.000 2.541 17 S HA -0.075 4.395 4.470 -0.000 0.000 0.219 17 S C 1.836 176.010 174.600 -0.710 0.000 1.025 17 S CA 0.015 58.053 58.200 -0.269 0.000 0.917 17 S CB -0.798 62.308 63.200 -0.157 0.000 0.859 17 S HN 0.390 nan 8.310 nan 0.000 0.584 18 Y N 3.169 122.768 120.300 -1.168 0.000 2.200 18 Y HA 0.163 4.713 4.550 -0.000 0.000 0.290 18 Y C 2.356 177.701 175.900 -0.925 0.000 1.137 18 Y CA 1.153 58.291 58.100 -1.603 0.000 1.163 18 Y CB -1.027 36.115 38.460 -2.197 0.000 0.988 18 Y HN 0.356 nan 8.280 nan 0.000 0.518 19 G N -0.146 108.259 108.800 -0.658 0.000 2.505 19 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.214 19 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.214 19 G C 1.461 176.119 174.900 -0.402 0.000 1.237 19 G CA 0.878 45.697 45.100 -0.468 0.000 0.802 19 G HN 0.481 nan 8.290 nan 0.000 0.549 20 E N 0.936 120.963 120.200 -0.288 0.000 2.160 20 E HA 0.045 4.395 4.350 -0.000 0.000 0.195 20 E C 1.844 178.311 176.600 -0.222 0.000 0.991 20 E CA 0.105 56.385 56.400 -0.200 0.000 0.810 20 E CB -0.226 29.402 29.700 -0.120 0.000 0.742 20 E HN 0.448 nan 8.360 nan 0.000 0.466 21 A N 1.644 124.263 122.820 -0.336 0.000 2.614 21 A HA -0.204 4.116 4.320 -0.000 0.000 0.231 21 A C 1.105 178.564 177.584 -0.208 0.000 1.076 21 A CA 0.619 52.486 52.037 -0.283 0.000 0.767 21 A CB 0.223 18.875 19.000 -0.580 0.000 1.012 21 A HN 0.311 nan 8.150 nan 0.000 0.512 22 E N 0.941 121.083 120.200 -0.097 0.000 1.994 22 E HA -0.137 4.213 4.350 -0.000 0.000 0.197 22 E C 0.329 176.874 176.600 -0.092 0.000 0.982 22 E CA 0.947 57.303 56.400 -0.073 0.000 0.855 22 E CB -0.161 29.527 29.700 -0.020 0.000 0.806 22 E HN 0.889 nan 8.360 nan 0.000 0.495 23 N N 0.257 118.929 118.700 -0.047 0.000 2.476 23 N HA 0.127 4.867 4.740 -0.000 0.000 0.257 23 N C 0.097 175.599 175.510 -0.014 0.000 0.970 23 N CA -0.235 52.789 53.050 -0.042 0.000 0.938 23 N CB 1.296 39.776 38.487 -0.010 0.000 1.144 23 N HN 0.174 nan 8.380 nan 0.000 0.500 24 R N 1.663 122.122 120.500 -0.069 0.000 2.119 24 R HA -0.219 4.121 4.340 -0.000 0.000 0.246 24 R C 1.926 178.301 176.300 0.125 0.000 1.146 24 R CA 2.278 58.386 56.100 0.014 0.000 0.962 24 R CB -0.515 29.764 30.300 -0.035 0.000 0.863 24 R HN 0.736 nan 8.270 nan 0.000 0.442 25 A N 1.098 123.954 122.820 0.059 0.000 1.958 25 A HA -0.237 4.083 4.320 -0.000 0.000 0.221 25 A C 2.342 179.966 177.584 0.066 0.000 1.178 25 A CA 2.042 54.108 52.037 0.048 0.000 0.642 25 A CB -0.646 18.367 19.000 0.022 0.000 0.816 25 A HN 0.473 nan 8.150 nan 0.000 0.453 26 A N -1.656 121.216 122.820 0.087 0.000 1.855 26 A HA 0.137 4.457 4.320 -0.000 0.000 0.213 26 A C 2.024 179.685 177.584 0.127 0.000 1.195 26 A CA 1.261 53.353 52.037 0.092 0.000 0.610 26 A CB -0.718 18.335 19.000 0.088 0.000 0.837 26 A HN 0.616 nan 8.150 nan 0.000 0.444 27 F N 1.624 121.582 119.950 0.014 0.000 2.120 27 F HA -0.215 4.312 4.527 0.000 0.000 0.300 27 F C 2.574 178.389 175.800 0.024 0.000 1.095 27 F CA 2.039 60.041 58.000 0.003 0.000 1.249 27 F CB -0.212 38.755 39.000 -0.056 0.000 0.995 27 F HN 0.208 nan 8.300 nan 0.000 0.480 28 S N 0.122 115.959 115.700 0.228 0.000 2.348 28 S HA -0.203 4.267 4.470 -0.000 0.000 0.221 28 S C 2.086 176.714 174.600 0.046 0.000 1.033 28 S CA 1.293 59.577 58.200 0.139 0.000 1.010 28 S CB -0.459 62.816 63.200 0.124 0.000 0.891 28 S HN 0.370 nan 8.310 nan 0.000 0.442 29 R N 1.028 121.539 120.500 0.019 0.000 2.081 29 R HA -0.137 4.202 4.340 -0.000 0.000 0.235 29 R C 1.543 177.865 176.300 0.036 0.000 1.131 29 R CA 1.732 57.853 56.100 0.036 0.000 0.960 29 R CB -0.343 29.997 30.300 0.067 0.000 0.856 29 R HN 0.272 nan 8.270 nan 0.000 0.436 30 D N 0.658 121.040 120.400 -0.030 0.000 2.123 30 D HA -0.200 4.440 4.640 -0.000 0.000 0.196 30 D C 1.793 177.991 176.300 -0.169 0.000 0.992 30 D CA 0.916 54.861 54.000 -0.093 0.000 0.833 30 D CB -0.259 40.463 40.800 -0.130 0.000 0.954 30 D HN 0.153 nan 8.370 nan 0.000 0.455 31 L N -0.149 120.933 121.223 -0.235 0.000 1.970 31 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 31 L C 2.111 178.780 176.870 -0.336 0.000 1.071 31 L CA 1.675 56.328 54.840 -0.312 0.000 0.751 31 L CB -0.909 40.968 42.059 -0.303 0.000 0.889 31 L HN -0.051 nan 8.230 nan 0.000 0.432 32 F N -0.709 119.030 119.950 -0.353 0.000 2.269 32 F HA -0.206 4.321 4.527 -0.000 0.000 0.301 32 F C 2.856 178.214 175.800 -0.737 0.000 1.082 32 F CA 1.465 59.121 58.000 -0.573 0.000 1.360 32 F CB -0.695 37.993 39.000 -0.520 0.000 1.041 32 F HN 0.249 nan 8.300 nan 0.000 0.512 33 S N -0.019 115.548 115.700 -0.222 0.000 2.353 33 S HA -0.252 4.218 4.470 -0.000 0.000 0.222 33 S C 2.108 176.632 174.600 -0.128 0.000 1.035 33 S CA 1.801 59.924 58.200 -0.128 0.000 1.025 33 S CB -0.244 62.934 63.200 -0.036 0.000 0.902 33 S HN 0.338 nan 8.310 nan 0.000 0.440 34 E N 0.819 120.922 120.200 -0.162 0.000 2.017 34 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 34 E C 1.992 178.531 176.600 -0.101 0.000 0.997 34 E CA 1.171 57.498 56.400 -0.122 0.000 0.804 34 E CB -0.708 28.895 29.700 -0.162 0.000 0.757 34 E HN 0.414 nan 8.360 nan 0.000 0.448 35 L N 0.120 121.215 121.223 -0.213 0.000 2.123 35 L HA -0.243 4.097 4.340 -0.000 0.000 0.217 35 L C 2.043 179.011 176.870 0.163 0.000 1.081 35 L CA 1.845 56.612 54.840 -0.121 0.000 0.772 35 L CB -0.577 41.302 42.059 -0.300 0.000 0.890 35 L HN 0.262 nan 8.230 nan 0.000 0.437 36 F N -0.984 119.001 119.950 0.057 0.000 2.149 36 F HA -0.135 4.392 4.527 -0.000 0.000 0.294 36 F C 2.231 178.056 175.800 0.042 0.000 1.095 36 F CA 0.978 59.026 58.000 0.080 0.000 1.276 36 F CB -0.399 38.653 39.000 0.085 0.000 1.023 36 F HN 0.192 nan 8.300 nan 0.000 0.480 37 N N 0.990 119.818 118.700 0.213 0.000 2.453 37 N HA -0.105 4.635 4.740 -0.000 0.000 0.183 37 N C 1.570 177.125 175.510 0.075 0.000 1.041 37 N CA 0.898 54.015 53.050 0.112 0.000 0.900 37 N CB -0.071 38.453 38.487 0.062 0.000 0.961 37 N HN 0.430 nan 8.380 nan 0.000 0.443 38 I N -2.737 117.877 120.570 0.074 0.000 4.057 38 I HA 0.168 4.338 4.170 -0.000 0.000 0.334 38 I C 0.211 176.371 176.117 0.072 0.000 1.308 38 I CA 0.061 61.391 61.300 0.050 0.000 1.125 38 I CB 0.629 38.639 38.000 0.017 0.000 1.034 38 I HN -0.110 nan 8.210 nan 0.000 0.401 39 Q N 1.289 121.156 119.800 0.113 0.000 3.990 39 Q HA 0.267 4.607 4.340 -0.000 0.000 0.175 39 Q C 0.697 176.786 176.000 0.147 0.000 0.875 39 Q CA 0.020 55.894 55.803 0.119 0.000 0.761 39 Q CB 0.926 29.741 28.738 0.128 0.000 1.491 39 Q HN 0.385 nan 8.270 nan 0.000 0.457 40 G N 0.639 109.499 108.800 0.099 0.000 2.450 40 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.220 40 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.220 40 G C 1.294 176.202 174.900 0.014 0.000 1.130 40 G CA 1.182 46.315 45.100 0.056 0.000 0.760 40 G HN 0.673 nan 8.290 nan 0.000 0.557 41 S N 1.036 116.756 115.700 0.034 0.000 2.462 41 S HA -0.160 4.310 4.470 -0.000 0.000 0.243 41 S C 2.296 176.905 174.600 0.015 0.000 1.003 41 S CA 1.832 60.042 58.200 0.016 0.000 0.970 41 S CB -0.398 62.820 63.200 0.030 0.000 0.762 41 S HN 0.617 nan 8.310 nan 0.000 0.510 42 S N 1.207 116.949 115.700 0.069 0.000 2.470 42 S HA 0.177 4.647 4.470 -0.000 0.000 0.222 42 S C 1.801 176.445 174.600 0.073 0.000 1.024 42 S CA 0.086 58.358 58.200 0.121 0.000 0.931 42 S CB -0.488 62.904 63.200 0.320 0.000 0.791 42 S HN 0.500 nan 8.310 nan 0.000 0.513 43 R N 1.584 121.947 120.500 -0.229 0.000 2.133 43 R HA -0.120 4.220 4.340 -0.000 0.000 0.247 43 R C 2.175 178.264 176.300 -0.351 0.000 1.151 43 R CA 1.672 57.226 56.100 -0.910 0.000 0.971 43 R CB -0.698 29.015 30.300 -0.978 0.000 0.866 43 R HN 0.563 nan 8.270 nan 0.000 0.447 44 A N 0.096 122.800 122.820 -0.192 0.000 2.167 44 A HA -0.025 4.295 4.320 -0.000 0.000 0.214 44 A C 1.732 179.258 177.584 -0.096 0.000 1.151 44 A CA 0.312 52.278 52.037 -0.119 0.000 0.735 44 A CB -0.118 18.823 19.000 -0.099 0.000 0.802 44 A HN 0.323 nan 8.150 nan 0.000 0.467 45 L N -1.470 119.668 121.223 -0.142 0.000 2.549 45 L HA 0.149 4.489 4.340 -0.000 0.000 0.229 45 L C 0.188 176.771 176.870 -0.478 0.000 1.158 45 L CA 1.290 55.946 54.840 -0.307 0.000 0.842 45 L CB -0.650 41.171 42.059 -0.396 0.000 0.952 45 L HN 0.357 nan 8.230 nan 0.000 0.452 46 F N -1.789 118.175 119.950 0.023 0.000 2.908 46 F HA 0.212 4.739 4.527 -0.000 0.000 0.328 46 F C 1.929 177.713 175.800 -0.026 0.000 1.211 46 F CA 0.236 58.252 58.000 0.027 0.000 1.291 46 F CB -0.646 38.462 39.000 0.181 0.000 0.962 46 F HN 0.059 nan 8.300 nan 0.000 0.505 47 S N -1.064 114.664 115.700 0.047 0.000 2.469 47 S HA -0.111 4.359 4.470 -0.000 0.000 0.238 47 S C 2.175 176.787 174.600 0.021 0.000 0.998 47 S CA 1.181 59.387 58.200 0.010 0.000 0.957 47 S CB -0.590 62.596 63.200 -0.024 0.000 0.764 47 S HN 0.452 nan 8.310 nan 0.000 0.514 48 G N 2.008 110.827 108.800 0.032 0.000 2.456 48 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.213 48 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.213 48 G C 1.234 176.161 174.900 0.046 0.000 1.215 48 G CA 0.693 45.808 45.100 0.025 0.000 0.805 48 G HN 0.988 nan 8.290 nan 0.000 0.537 49 V N -0.280 119.673 119.914 0.065 0.000 3.442 49 V HA 0.407 4.527 4.120 -0.000 0.000 0.278 49 V C 1.440 177.644 176.094 0.183 0.000 1.215 49 V CA -0.091 62.267 62.300 0.097 0.000 1.227 49 V CB -1.518 30.309 31.823 0.008 0.000 0.987 49 V HN 1.188 nan 8.190 nan 0.000 0.468 50 G N 0.767 109.627 108.800 0.100 0.000 2.338 50 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.296 50 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.296 50 G C 0.510 175.400 174.900 -0.017 0.000 1.040 50 G CA 0.756 45.891 45.100 0.058 0.000 1.004 50 G HN 1.592 nan 8.290 nan 0.000 0.509 51 V N -2.914 116.938 119.914 -0.103 0.000 2.720 51 V HA -0.109 4.011 4.120 -0.000 0.000 0.256 51 V C 2.286 178.177 176.094 -0.339 0.000 1.082 51 V CA 2.008 64.045 62.300 -0.438 0.000 1.101 51 V CB -0.312 31.351 31.823 -0.265 0.000 0.693 51 V HN 0.322 nan 8.190 nan 0.000 0.479 52 D N 1.039 121.335 120.400 -0.173 0.000 2.191 52 D HA -0.143 4.497 4.640 -0.000 0.000 0.195 52 D C 0.846 177.073 176.300 -0.121 0.000 1.003 52 D CA 2.238 56.163 54.000 -0.125 0.000 0.867 52 D CB -0.190 40.568 40.800 -0.071 0.000 0.926 52 D HN 0.724 nan 8.370 nan 0.000 0.450 53 D N -1.203 119.123 120.400 -0.124 0.000 2.421 53 D HA 0.173 4.813 4.640 -0.000 0.000 0.254 53 D C 0.799 177.051 176.300 -0.079 0.000 1.238 53 D CA -0.257 53.697 54.000 -0.078 0.000 0.919 53 D CB 0.646 41.434 40.800 -0.020 0.000 1.152 53 D HN -0.188 nan 8.370 nan 0.000 0.552 54 M N 1.413 120.939 119.600 -0.124 0.000 2.358 54 M HA -0.061 4.419 4.480 -0.000 0.000 0.264 54 M C 0.977 177.432 176.300 0.259 0.000 1.064 54 M CA 0.763 56.080 55.300 0.027 0.000 1.093 54 M CB -0.014 32.614 32.600 0.047 0.000 1.401 54 M HN 0.302 nan 8.290 nan 0.000 0.440 55 N N 0.692 119.466 118.700 0.124 0.000 2.398 55 N HA 0.017 4.756 4.740 -0.000 0.000 0.188 55 N C 0.374 175.944 175.510 0.099 0.000 1.122 55 N CA 0.229 53.343 53.050 0.106 0.000 0.866 55 N CB 0.041 38.565 38.487 0.063 0.000 0.970 55 N HN 0.330 nan 8.380 nan 0.000 0.462 56 S N -0.120 115.651 115.700 0.118 0.000 2.579 56 S HA 0.358 4.828 4.470 -0.000 0.000 0.275 56 S C 1.472 176.132 174.600 0.101 0.000 1.345 56 S CA -0.273 57.986 58.200 0.098 0.000 1.031 56 S CB 1.688 64.947 63.200 0.100 0.000 0.892 56 S HN 0.192 nan 8.310 nan 0.000 0.529 57 A N 2.439 125.298 122.820 0.066 0.000 1.930 57 A HA 0.194 4.514 4.320 -0.000 0.000 0.217 57 A C 2.382 179.997 177.584 0.052 0.000 1.175 57 A CA 1.565 53.630 52.037 0.047 0.000 0.627 57 A CB -1.616 17.404 19.000 0.033 0.000 0.815 57 A HN 1.318 nan 8.150 nan 0.000 0.443 58 A N -0.805 122.059 122.820 0.073 0.000 1.851 58 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 58 A C 2.065 179.716 177.584 0.113 0.000 1.195 58 A CA 1.800 53.886 52.037 0.083 0.000 0.622 58 A CB -0.851 18.203 19.000 0.089 0.000 0.831 58 A HN 0.650 nan 8.150 nan 0.000 0.444 59 F N 1.507 121.451 119.950 -0.010 0.000 2.102 59 F HA -0.123 4.404 4.527 0.000 0.000 0.298 59 F C 2.547 178.316 175.800 -0.051 0.000 1.105 59 F CA 2.170 60.151 58.000 -0.032 0.000 1.239 59 F CB -0.845 38.137 39.000 -0.030 0.000 0.991 59 F HN 0.234 nan 8.300 nan 0.000 0.474 60 T N 0.635 115.141 114.554 -0.080 0.000 2.759 60 T HA -0.204 4.146 4.350 -0.000 0.000 0.269 60 T C 2.246 176.828 174.700 -0.197 0.000 1.042 60 T CA 1.297 63.291 62.100 -0.176 0.000 1.140 60 T CB -0.912 67.936 68.868 -0.033 0.000 0.864 60 T HN 0.356 nan 8.240 nan 0.000 0.455 61 A N 1.342 124.097 122.820 -0.108 0.000 1.917 61 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 61 A C 2.043 179.549 177.584 -0.130 0.000 1.182 61 A CA 2.377 54.368 52.037 -0.076 0.000 0.633 61 A CB -0.980 18.010 19.000 -0.017 0.000 0.819 61 A HN 0.679 nan 8.150 nan 0.000 0.448 62 H N -0.592 118.291 119.070 -0.312 0.000 2.293 62 H HA -0.150 4.406 4.556 -0.000 0.000 0.300 62 H C 2.049 177.066 175.328 -0.519 0.000 1.082 62 H CA 2.172 57.984 56.048 -0.393 0.000 1.308 62 H CB -0.762 28.699 29.762 -0.502 0.000 1.375 62 H HN 0.428 nan 8.280 nan 0.000 0.495 63 C N 0.420 119.177 119.300 -0.906 0.000 2.403 63 C HA -0.135 4.325 4.460 -0.000 0.000 0.277 63 C C 2.970 177.780 174.990 -0.300 0.000 1.248 63 C CA 1.072 59.613 59.018 -0.796 0.000 1.762 63 C CB -1.284 26.070 27.740 -0.644 0.000 2.014 63 C HN 0.547 nan 8.230 nan 0.000 0.486 64 L N 0.464 121.560 121.223 -0.212 0.000 2.017 64 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 64 L C 2.908 179.757 176.870 -0.034 0.000 1.073 64 L CA 1.544 56.357 54.840 -0.045 0.000 0.745 64 L CB -0.654 41.391 42.059 -0.024 0.000 0.894 64 L HN 0.336 nan 8.230 nan 0.000 0.432 65 R N -0.509 119.924 120.500 -0.111 0.000 2.127 65 R HA -0.128 4.212 4.340 -0.000 0.000 0.238 65 R C 2.133 178.403 176.300 -0.050 0.000 1.134 65 R CA 1.251 57.312 56.100 -0.065 0.000 0.975 65 R CB -0.622 29.631 30.300 -0.078 0.000 0.865 65 R HN 0.257 nan 8.270 nan 0.000 0.447 66 V N 0.829 120.673 119.914 -0.115 0.000 2.302 66 V HA -0.185 3.934 4.120 -0.000 0.000 0.243 66 V C 2.658 178.781 176.094 0.048 0.000 1.036 66 V CA 2.224 64.522 62.300 -0.004 0.000 1.020 66 V CB -0.699 31.180 31.823 0.093 0.000 0.657 66 V HN 0.497 nan 8.190 nan 0.000 0.453 67 T N -1.280 113.327 114.554 0.089 0.000 2.929 67 T HA -0.058 4.292 4.350 -0.000 0.000 0.271 67 T C 1.825 176.554 174.700 0.049 0.000 1.085 67 T CA 1.484 63.653 62.100 0.116 0.000 1.125 67 T CB -0.461 68.542 68.868 0.225 0.000 0.874 67 T HN 0.470 nan 8.240 nan 0.000 0.494 68 G N 0.981 109.837 108.800 0.093 0.000 2.395 68 G HA2 0.233 4.193 3.960 -0.000 0.000 0.214 68 G HA3 0.233 4.193 3.960 -0.000 0.000 0.214 68 G C 1.880 176.817 174.900 0.063 0.000 1.177 68 G CA 0.558 45.731 45.100 0.122 0.000 0.794 68 G HN 0.679 nan 8.290 nan 0.000 0.532 69 A N 0.841 123.682 122.820 0.034 0.000 1.858 69 A HA 0.092 4.412 4.320 -0.000 0.000 0.216 69 A C 2.390 179.945 177.584 -0.050 0.000 1.190 69 A CA 1.234 53.282 52.037 0.019 0.000 0.617 69 A CB -0.673 18.356 19.000 0.049 0.000 0.827 69 A HN 0.307 nan 8.150 nan 0.000 0.443 70 L N 0.147 121.316 121.223 -0.091 0.000 2.197 70 L HA -0.271 4.069 4.340 -0.000 0.000 0.215 70 L C 2.582 179.175 176.870 -0.462 0.000 1.095 70 L CA 1.672 56.354 54.840 -0.264 0.000 0.764 70 L CB -0.463 41.422 42.059 -0.289 0.000 0.897 70 L HN 0.631 nan 8.230 nan 0.000 0.436 71 N N 0.917 119.475 118.700 -0.236 0.000 2.220 71 N HA -0.160 4.580 4.740 -0.000 0.000 0.182 71 N C 1.927 177.406 175.510 -0.052 0.000 1.023 71 N CA 0.912 53.901 53.050 -0.100 0.000 0.856 71 N CB 0.102 38.772 38.487 0.305 0.000 0.997 71 N HN 0.379 nan 8.380 nan 0.000 0.429 72 R N 0.176 120.669 120.500 -0.011 0.000 2.328 72 R HA -0.014 4.326 4.340 -0.000 0.000 0.207 72 R C 1.095 177.368 176.300 -0.045 0.000 1.056 72 R CA 0.740 56.838 56.100 -0.003 0.000 1.016 72 R CB 0.009 30.320 30.300 0.017 0.000 0.872 72 R HN 0.140 nan 8.270 nan 0.000 0.471 73 L N 0.340 121.501 121.223 -0.102 0.000 2.269 73 L HA 0.209 4.549 4.340 -0.000 0.000 0.200 73 L C 2.172 178.950 176.870 -0.154 0.000 1.069 73 L CA 0.841 55.613 54.840 -0.115 0.000 0.804 73 L CB -0.257 41.728 42.059 -0.124 0.000 0.987 73 L HN 0.092 nan 8.230 nan 0.000 0.468 74 I N -0.216 120.205 120.570 -0.249 0.000 2.264 74 I HA -0.307 3.863 4.170 -0.000 0.000 0.248 74 I C 2.337 178.364 176.117 -0.150 0.000 1.111 74 I CA 1.629 62.766 61.300 -0.272 0.000 1.382 74 I CB -0.451 37.268 38.000 -0.468 0.000 1.060 74 I HN 0.357 nan 8.210 nan 0.000 0.418 75 S N -0.324 115.322 115.700 -0.089 0.000 2.481 75 S HA -0.152 4.318 4.470 -0.000 0.000 0.231 75 S C 1.793 176.371 174.600 -0.037 0.000 0.996 75 S CA 0.559 58.741 58.200 -0.029 0.000 0.942 75 S CB -0.092 63.118 63.200 0.015 0.000 0.768 75 S HN 0.343 nan 8.310 nan 0.000 0.520 76 Q N 0.423 120.191 119.800 -0.055 0.000 2.282 76 Q HA 0.459 4.799 4.340 -0.000 0.000 0.206 76 Q C 1.501 177.465 176.000 -0.059 0.000 0.878 76 Q CA 0.035 55.809 55.803 -0.047 0.000 0.944 76 Q CB -0.490 28.223 28.738 -0.042 0.000 1.100 76 Q HN 0.548 nan 8.270 nan 0.000 0.509 77 L N 0.827 122.003 121.223 -0.080 0.000 2.129 77 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 77 L C 1.510 178.339 176.870 -0.068 0.000 1.087 77 L CA 1.706 56.493 54.840 -0.088 0.000 0.757 77 L CB -0.447 41.540 42.059 -0.120 0.000 0.896 77 L HN 0.415 nan 8.230 nan 0.000 0.434 78 D N -1.604 118.763 120.400 -0.055 0.000 2.249 78 D HA -0.128 4.512 4.640 -0.000 0.000 0.205 78 D C 0.866 177.145 176.300 -0.035 0.000 0.962 78 D CA 0.388 54.362 54.000 -0.042 0.000 0.860 78 D CB -0.164 40.616 40.800 -0.034 0.000 0.955 78 D HN 0.248 nan 8.370 nan 0.000 0.505 79 Q N 1.510 121.289 119.800 -0.034 0.000 2.553 79 Q HA 0.109 4.449 4.340 -0.000 0.000 0.221 79 Q C 1.200 177.182 176.000 -0.030 0.000 1.219 79 Q CA -0.081 55.705 55.803 -0.028 0.000 0.955 79 Q CB 1.353 30.076 28.738 -0.025 0.000 1.399 79 Q HN 0.265 nan 8.270 nan 0.000 0.551 80 Q N 1.354 121.137 119.800 -0.029 0.000 1.985 80 Q HA -0.207 4.133 4.340 -0.000 0.000 0.207 80 Q C 1.748 177.733 176.000 -0.025 0.000 0.996 80 Q CA 2.013 57.799 55.803 -0.029 0.000 0.851 80 Q CB -0.561 28.161 28.738 -0.027 0.000 0.921 80 Q HN 0.644 nan 8.270 nan 0.000 0.418 81 A N 0.684 123.492 122.820 -0.020 0.000 1.892 81 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 81 A C 2.408 179.983 177.584 -0.015 0.000 1.188 81 A CA 2.401 54.428 52.037 -0.016 0.000 0.631 81 A CB -1.039 17.954 19.000 -0.013 0.000 0.822 81 A HN 0.489 nan 8.150 nan 0.000 0.447 82 T N -0.121 114.423 114.554 -0.017 0.000 2.643 82 T HA -0.119 4.231 4.350 -0.000 0.000 0.264 82 T C 1.890 176.579 174.700 -0.018 0.000 1.045 82 T CA 1.385 63.474 62.100 -0.018 0.000 1.155 82 T CB -0.413 68.444 68.868 -0.020 0.000 0.863 82 T HN 0.443 nan 8.240 nan 0.000 0.420 83 I N 1.143 121.698 120.570 -0.025 0.000 2.361 83 I HA -0.226 3.944 4.170 -0.000 0.000 0.251 83 I C 1.961 178.065 176.117 -0.020 0.000 1.133 83 I CA 1.300 62.583 61.300 -0.028 0.000 1.413 83 I CB -0.137 37.837 38.000 -0.044 0.000 1.073 83 I HN 0.150 nan 8.210 nan 0.000 0.424 84 N N 1.265 119.953 118.700 -0.020 0.000 2.084 84 N HA -0.151 4.589 4.740 -0.000 0.000 0.190 84 N C 1.905 177.416 175.510 0.002 0.000 1.030 84 N CA 1.759 54.800 53.050 -0.015 0.000 0.849 84 N CB -0.421 38.056 38.487 -0.016 0.000 1.012 84 N HN 0.466 nan 8.380 nan 0.000 0.423 85 A N 0.754 123.577 122.820 0.005 0.000 1.851 85 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 85 A C 2.026 179.636 177.584 0.044 0.000 1.195 85 A CA 1.974 54.023 52.037 0.020 0.000 0.622 85 A CB -1.006 17.998 19.000 0.006 0.000 0.831 85 A HN 0.282 nan 8.150 nan 0.000 0.444 86 D N -0.058 120.359 120.400 0.027 0.000 2.106 86 D HA -0.157 4.483 4.640 -0.000 0.000 0.191 86 D C 1.914 178.270 176.300 0.094 0.000 0.997 86 D CA 1.514 55.545 54.000 0.051 0.000 0.834 86 D CB -0.372 40.436 40.800 0.014 0.000 0.956 86 D HN 0.399 nan 8.370 nan 0.000 0.448 87 L N 0.226 121.476 121.223 0.045 0.000 2.043 87 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 87 L C 2.656 179.558 176.870 0.054 0.000 1.075 87 L CA 1.412 56.273 54.840 0.034 0.000 0.752 87 L CB -0.474 41.582 42.059 -0.006 0.000 0.891 87 L HN 0.039 nan 8.230 nan 0.000 0.432 88 A N -0.666 122.188 122.820 0.057 0.000 1.883 88 A HA -0.323 3.996 4.320 -0.000 0.000 0.217 88 A C 2.092 179.730 177.584 0.090 0.000 1.186 88 A CA 2.086 54.157 52.037 0.057 0.000 0.624 88 A CB -0.900 18.131 19.000 0.051 0.000 0.822 88 A HN 0.539 nan 8.150 nan 0.000 0.444 89 H N -0.116 118.974 119.070 0.033 0.000 2.289 89 H HA -0.106 4.450 4.556 0.000 0.000 0.296 89 H C 1.802 177.179 175.328 0.083 0.000 1.091 89 H CA 2.226 58.303 56.048 0.049 0.000 1.274 89 H CB -0.291 29.496 29.762 0.041 0.000 1.364 89 H HN 0.372 nan 8.280 nan 0.000 0.490 90 L N -0.402 120.900 121.223 0.132 0.000 1.976 90 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 90 L C 2.916 179.886 176.870 0.167 0.000 1.071 90 L CA 1.096 56.023 54.840 0.145 0.000 0.746 90 L CB -0.886 41.260 42.059 0.145 0.000 0.890 90 L HN 0.455 nan 8.230 nan 0.000 0.432 91 A N 0.347 123.217 122.820 0.083 0.000 1.971 91 A HA -0.251 4.069 4.320 -0.000 0.000 0.222 91 A C 2.275 179.926 177.584 0.111 0.000 1.182 91 A CA 2.194 54.271 52.037 0.067 0.000 0.649 91 A CB -1.380 17.630 19.000 0.017 0.000 0.818 91 A HN 0.532 nan 8.150 nan 0.000 0.458 92 G N -1.855 106.980 108.800 0.059 0.000 2.572 92 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.216 92 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.216 92 G C 1.416 176.330 174.900 0.024 0.000 1.133 92 G CA 0.642 45.758 45.100 0.027 0.000 0.791 92 G HN 0.656 nan 8.290 nan 0.000 0.538 93 Q N -0.609 119.222 119.800 0.050 0.000 2.432 93 Q HA 0.016 4.356 4.340 -0.000 0.000 0.205 93 Q C 1.081 177.090 176.000 0.016 0.000 0.945 93 Q CA 0.496 56.302 55.803 0.005 0.000 0.924 93 Q CB 0.180 28.910 28.738 -0.013 0.000 1.016 93 Q HN 0.592 nan 8.270 nan 0.000 0.503 94 H N -1.240 117.862 119.070 0.054 0.000 2.652 94 H HA 0.271 4.827 4.556 -0.000 0.000 0.274 94 H C 1.491 176.864 175.328 0.075 0.000 1.021 94 H CA 0.385 56.493 56.048 0.099 0.000 1.187 94 H CB 0.428 30.305 29.762 0.192 0.000 1.505 94 H HN 0.234 nan 8.280 nan 0.000 0.530 95 A N 0.692 123.592 122.820 0.134 0.000 1.851 95 A HA -0.259 4.061 4.320 -0.000 0.000 0.216 95 A C 2.475 180.090 177.584 0.052 0.000 1.195 95 A CA 2.203 54.286 52.037 0.076 0.000 0.622 95 A CB -0.982 18.042 19.000 0.040 0.000 0.831 95 A HN 0.514 nan 8.150 nan 0.000 0.444 96 S N 0.289 116.006 115.700 0.029 0.000 2.377 96 S HA -0.187 4.283 4.470 -0.000 0.000 0.224 96 S C 1.075 175.682 174.600 0.012 0.000 1.042 96 S CA 1.148 59.354 58.200 0.011 0.000 1.086 96 S CB -0.614 62.583 63.200 -0.004 0.000 0.995 96 S HN 0.471 nan 8.310 nan 0.000 0.428 97 R N 3.381 123.887 120.500 0.010 0.000 2.484 97 R HA 0.246 4.586 4.340 -0.000 0.000 0.293 97 R C -0.452 175.871 176.300 0.038 0.000 1.023 97 R CA 0.094 56.195 56.100 0.002 0.000 1.037 97 R CB -0.443 29.842 30.300 -0.026 0.000 0.951 97 R HN 0.433 nan 8.270 nan 0.000 0.418 98 N N 4.352 123.062 118.700 0.017 0.000 2.406 98 N HA 0.011 4.751 4.740 -0.000 0.000 0.269 98 N C -0.624 174.920 175.510 0.057 0.000 1.210 98 N CA 0.355 53.423 53.050 0.030 0.000 0.966 98 N CB 0.339 38.833 38.487 0.011 0.000 1.293 98 N HN 0.318 nan 8.380 nan 0.000 0.491 99 L N 2.052 123.339 121.223 0.107 0.000 2.313 99 L HA 0.319 4.659 4.340 -0.000 0.000 0.283 99 L C 0.451 177.402 176.870 0.135 0.000 1.013 99 L CA -1.115 53.835 54.840 0.182 0.000 0.816 99 L CB 1.417 43.711 42.059 0.392 0.000 1.236 99 L HN 0.400 nan 8.230 nan 0.000 0.419 100 D N 2.118 122.597 120.400 0.132 0.000 2.511 100 D HA 0.377 5.017 4.640 -0.000 0.000 0.276 100 D C 0.784 177.143 176.300 0.097 0.000 1.220 100 D CA -0.446 53.601 54.000 0.078 0.000 1.077 100 D CB 1.050 41.891 40.800 0.068 0.000 1.126 100 D HN 0.430 nan 8.370 nan 0.000 0.583 101 A N -0.724 122.123 122.820 0.046 0.000 2.169 101 A HA 0.047 4.367 4.320 -0.000 0.000 0.212 101 A C 1.876 179.540 177.584 0.132 0.000 1.153 101 A CA 0.969 53.031 52.037 0.041 0.000 0.756 101 A CB -0.933 18.060 19.000 -0.011 0.000 0.813 101 A HN 0.518 nan 8.150 nan 0.000 0.471 102 S N 0.514 116.292 115.700 0.130 0.000 2.436 102 S HA -0.116 4.354 4.470 -0.000 0.000 0.228 102 S C 1.598 176.304 174.600 0.177 0.000 1.014 102 S CA 0.851 59.130 58.200 0.132 0.000 0.950 102 S CB -0.470 62.787 63.200 0.095 0.000 0.784 102 S HN 0.550 nan 8.310 nan 0.000 0.504 103 N N 1.739 120.577 118.700 0.229 0.000 2.039 103 N HA -0.004 4.736 4.740 -0.000 0.000 0.193 103 N C 1.349 177.010 175.510 0.252 0.000 1.044 103 N CA 1.458 54.650 53.050 0.236 0.000 0.847 103 N CB -0.774 37.873 38.487 0.265 0.000 1.030 103 N HN 0.407 nan 8.380 nan 0.000 0.422 104 F N 1.633 121.658 119.950 0.125 0.000 2.102 104 F HA -0.051 4.476 4.527 -0.000 0.000 0.298 104 F C 2.510 178.459 175.800 0.248 0.000 1.105 104 F CA 0.879 58.987 58.000 0.180 0.000 1.239 104 F CB -0.981 38.076 39.000 0.094 0.000 0.991 104 F HN 0.028 nan 8.300 nan 0.000 0.474 105 A N -0.249 122.791 122.820 0.368 0.000 2.024 105 A HA -0.053 4.267 4.320 -0.000 0.000 0.220 105 A C 2.375 180.060 177.584 0.167 0.000 1.164 105 A CA 1.747 53.944 52.037 0.266 0.000 0.643 105 A CB -1.165 17.942 19.000 0.178 0.000 0.806 105 A HN 0.319 nan 8.150 nan 0.000 0.451 106 A N -1.251 121.649 122.820 0.134 0.000 1.930 106 A HA 0.062 4.382 4.320 -0.000 0.000 0.215 106 A C 2.088 179.655 177.584 -0.029 0.000 1.176 106 A CA 1.848 53.919 52.037 0.058 0.000 0.632 106 A CB -0.444 18.606 19.000 0.082 0.000 0.819 106 A HN 0.505 nan 8.150 nan 0.000 0.445 107 M N 0.847 120.429 119.600 -0.029 0.000 2.080 107 M HA -0.082 4.398 4.480 -0.000 0.000 0.260 107 M C 1.971 178.025 176.300 -0.411 0.000 1.068 107 M CA 2.000 57.191 55.300 -0.181 0.000 1.109 107 M CB -1.248 31.287 32.600 -0.107 0.000 1.342 107 M HN 0.302 nan 8.290 nan 0.000 0.405 108 G N -0.855 107.596 108.800 -0.580 0.000 2.442 108 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.219 108 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.219 108 G C 1.475 176.136 174.900 -0.399 0.000 1.141 108 G CA 0.930 45.414 45.100 -1.025 0.000 0.763 108 G HN 0.645 nan 8.290 nan 0.000 0.554 109 Q N 0.009 119.694 119.800 -0.192 0.000 2.119 109 Q HA 0.019 4.359 4.340 -0.000 0.000 0.201 109 Q C 3.019 178.920 176.000 -0.166 0.000 0.972 109 Q CA 1.045 56.779 55.803 -0.116 0.000 0.847 109 Q CB -0.203 28.506 28.738 -0.048 0.000 0.903 109 Q HN 0.505 nan 8.270 nan 0.000 0.433 110 A N 0.268 122.959 122.820 -0.214 0.000 1.855 110 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 110 A C 2.302 179.716 177.584 -0.284 0.000 1.191 110 A CA 1.237 53.127 52.037 -0.246 0.000 0.613 110 A CB -0.771 18.048 19.000 -0.301 0.000 0.829 110 A HN 0.203 nan 8.150 nan 0.000 0.442 111 V N -0.096 119.625 119.914 -0.322 0.000 2.332 111 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 111 V C 2.424 178.353 176.094 -0.274 0.000 1.055 111 V CA 2.199 64.336 62.300 -0.271 0.000 1.038 111 V CB -0.604 31.065 31.823 -0.256 0.000 0.651 111 V HN 0.581 nan 8.190 nan 0.000 0.450 112 M N -0.072 119.376 119.600 -0.255 0.000 2.563 112 M HA 0.009 4.489 4.480 -0.000 0.000 0.231 112 M C 1.738 177.861 176.300 -0.294 0.000 1.136 112 M CA 0.783 55.934 55.300 -0.249 0.000 1.026 112 M CB 0.013 32.599 32.600 -0.024 0.000 1.597 112 M HN 0.526 nan 8.290 nan 0.000 0.495 113 S N -1.910 113.633 115.700 -0.262 0.000 2.505 113 S HA 0.111 4.581 4.470 -0.000 0.000 0.216 113 S C 1.430 175.882 174.600 -0.247 0.000 1.018 113 S CA -0.233 57.832 58.200 -0.224 0.000 0.911 113 S CB -0.033 63.073 63.200 -0.158 0.000 0.818 113 S HN 0.220 nan 8.310 nan 0.000 0.497 114 V N 1.735 121.480 119.914 -0.281 0.000 2.341 114 V HA -0.013 4.107 4.120 -0.000 0.000 0.240 114 V C 2.536 178.522 176.094 -0.181 0.000 1.035 114 V CA 1.256 63.403 62.300 -0.255 0.000 1.033 114 V CB -0.619 30.957 31.823 -0.411 0.000 0.678 114 V HN 0.379 nan 8.190 nan 0.000 0.464 115 V N 1.877 121.611 119.914 -0.300 0.000 2.231 115 V HA -0.228 3.892 4.120 -0.000 0.000 0.250 115 V C 0.368 176.223 176.094 -0.399 0.000 1.058 115 V CA 2.962 65.075 62.300 -0.313 0.000 1.022 115 V CB -2.248 29.200 31.823 -0.625 0.000 0.640 115 V HN 0.526 nan 8.190 nan 0.000 0.445 116 P HA -0.235 nan 4.420 nan 0.000 0.217 116 P C 1.799 178.929 177.300 -0.284 0.000 1.151 116 P CA 2.716 65.329 63.100 -0.812 0.000 0.849 116 P CB -0.484 30.491 31.700 -1.207 0.000 0.787 117 T N -3.387 111.048 114.554 -0.198 0.000 2.849 117 T HA -0.192 4.157 4.350 -0.000 0.000 0.270 117 T C 1.471 176.100 174.700 -0.118 0.000 1.066 117 T CA 1.521 63.539 62.100 -0.137 0.000 1.130 117 T CB -1.501 67.269 68.868 -0.164 0.000 0.864 117 T HN 0.236 nan 8.240 nan 0.000 0.481 118 H N 0.518 119.542 119.070 -0.077 0.000 2.539 118 H HA 0.504 5.060 4.556 -0.000 0.000 0.267 118 H C 0.566 175.877 175.328 -0.028 0.000 0.982 118 H CA 0.012 56.044 56.048 -0.027 0.000 1.146 118 H CB -0.179 29.597 29.762 0.024 0.000 1.382 118 H HN 0.372 nan 8.280 nan 0.000 0.577 119 L N -0.776 120.490 121.223 0.070 0.000 2.271 119 L HA 0.282 4.622 4.340 -0.000 0.000 0.265 119 L C 0.592 177.499 176.870 0.063 0.000 1.013 119 L CA -0.730 54.157 54.840 0.079 0.000 0.820 119 L CB 1.604 43.736 42.059 0.123 0.000 1.352 119 L HN -0.030 nan 8.230 nan 0.000 0.443 120 D N -0.794 119.653 120.400 0.080 0.000 2.380 120 D HA 0.138 4.778 4.640 -0.000 0.000 0.212 120 D C -0.264 176.095 176.300 0.098 0.000 1.021 120 D CA 0.735 54.776 54.000 0.068 0.000 0.884 120 D CB 0.718 41.551 40.800 0.056 0.000 1.001 120 D HN 0.369 nan 8.370 nan 0.000 0.506 121 C N 0.703 120.087 119.300 0.139 0.000 2.698 121 C HA 0.649 5.109 4.460 -0.000 0.000 0.309 121 C C -0.949 174.217 174.990 0.294 0.000 1.186 121 C CA -1.094 58.030 59.018 0.177 0.000 1.474 121 C CB 1.259 29.080 27.740 0.136 0.000 2.020 121 C HN 0.222 nan 8.230 nan 0.000 0.474 122 F N 2.590 122.601 119.950 0.102 0.000 2.722 122 F HA 0.439 4.966 4.527 -0.000 0.000 0.336 122 F C -1.181 174.716 175.800 0.162 0.000 1.216 122 F CA -0.490 57.587 58.000 0.129 0.000 1.065 122 F CB 0.779 39.783 39.000 0.007 0.000 1.325 122 F HN 0.608 nan 8.300 nan 0.000 0.524 123 N N 5.426 123.968 118.700 -0.262 0.000 2.415 123 N HA 0.174 4.914 4.740 -0.000 0.000 0.246 123 N C 0.850 176.026 175.510 -0.557 0.000 1.078 123 N CA -0.254 52.630 53.050 -0.276 0.000 0.942 123 N CB 1.372 39.851 38.487 -0.013 0.000 1.140 123 N HN 0.742 nan 8.380 nan 0.000 0.501 124 Q N 1.892 121.325 119.800 -0.612 0.000 1.900 124 Q HA -0.306 4.034 4.340 -0.000 0.000 0.219 124 Q C 1.426 177.399 176.000 -0.045 0.000 1.012 124 Q CA 1.966 57.542 55.803 -0.379 0.000 0.876 124 Q CB -0.546 28.147 28.738 -0.076 0.000 0.952 124 Q HN 0.771 nan 8.270 nan 0.000 0.419 125 H N -0.634 118.406 119.070 -0.049 0.000 2.371 125 H HA -0.229 4.327 4.556 -0.000 0.000 0.292 125 H C 1.732 177.082 175.328 0.037 0.000 1.066 125 H CA 2.969 59.024 56.048 0.012 0.000 1.153 125 H CB -0.992 28.768 29.762 -0.003 0.000 1.375 125 H HN 0.401 nan 8.280 nan 0.000 0.558 126 A N -0.113 122.684 122.820 -0.038 0.000 1.957 126 A HA -0.318 4.002 4.320 -0.000 0.000 0.224 126 A C 2.465 179.956 177.584 -0.155 0.000 1.287 126 A CA 2.406 54.365 52.037 -0.130 0.000 0.682 126 A CB -1.726 17.233 19.000 -0.069 0.000 0.833 126 A HN 0.740 nan 8.150 nan 0.000 0.482 127 W N -0.895 120.341 121.300 -0.108 0.000 2.353 127 W HA 0.057 4.717 4.660 0.000 0.000 0.319 127 W C 2.709 179.238 176.519 0.016 0.000 1.207 127 W CA 1.665 59.012 57.345 0.003 0.000 1.291 127 W CB -0.987 28.543 29.460 0.117 0.000 1.159 127 W HN 0.377 nan 8.180 nan 0.000 0.478 128 G N -0.264 108.677 108.800 0.236 0.000 2.469 128 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.219 128 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.219 128 G C 1.274 176.200 174.900 0.045 0.000 1.150 128 G CA 1.585 46.790 45.100 0.175 0.000 0.763 128 G HN 0.241 nan 8.290 nan 0.000 0.561 129 E N -0.246 119.857 120.200 -0.162 0.000 2.070 129 E HA -0.143 4.207 4.350 -0.000 0.000 0.197 129 E C 2.557 179.089 176.600 -0.113 0.000 1.004 129 E CA 1.506 57.782 56.400 -0.206 0.000 0.805 129 E CB -0.649 28.835 29.700 -0.359 0.000 0.744 129 E HN 0.432 nan 8.360 nan 0.000 0.451 130 c N -0.397 118.137 118.600 -0.109 0.000 2.475 130 c HA -0.020 4.550 4.570 -0.000 0.000 0.279 130 c C 2.424 176.487 174.090 -0.045 0.000 1.322 130 c CA 0.458 56.718 56.329 -0.115 0.000 1.734 130 c CB -1.194 41.189 42.510 -0.213 0.000 2.005 130 c HN 0.545 nan 8.230 nan 0.000 0.495 131 Y N 2.928 123.213 120.300 -0.025 0.000 2.207 131 Y HA -0.191 4.359 4.550 -0.000 0.000 0.287 131 Y C 2.383 178.290 175.900 0.012 0.000 1.156 131 Y CA 2.238 60.352 58.100 0.022 0.000 1.182 131 Y CB -0.602 37.921 38.460 0.105 0.000 0.979 131 Y HN 0.369 nan 8.280 nan 0.000 0.521 132 E N 0.649 120.744 120.200 -0.174 0.000 2.023 132 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 132 E C 2.393 178.854 176.600 -0.231 0.000 1.003 132 E CA 1.684 57.950 56.400 -0.224 0.000 0.809 132 E CB -0.531 29.119 29.700 -0.083 0.000 0.755 132 E HN 0.165 nan 8.360 nan 0.000 0.449 133 R N 0.491 120.896 120.500 -0.158 0.000 2.140 133 R HA -0.171 4.169 4.340 -0.000 0.000 0.250 133 R C 2.404 178.612 176.300 -0.154 0.000 1.150 133 R CA 1.934 57.953 56.100 -0.135 0.000 0.966 133 R CB -0.843 29.387 30.300 -0.117 0.000 0.869 133 R HN 0.461 nan 8.270 nan 0.000 0.445 134 I N -0.418 120.034 120.570 -0.196 0.000 2.235 134 I HA -0.158 4.012 4.170 -0.000 0.000 0.241 134 I C 2.509 178.504 176.117 -0.202 0.000 1.085 134 I CA 0.934 62.128 61.300 -0.177 0.000 1.378 134 I CB -0.582 37.330 38.000 -0.147 0.000 1.076 134 I HN 0.115 nan 8.210 nan 0.000 0.415 135 A N 0.762 123.339 122.820 -0.405 0.000 1.884 135 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 135 A C 2.501 180.008 177.584 -0.128 0.000 1.197 135 A CA 2.643 54.526 52.037 -0.257 0.000 0.637 135 A CB -1.000 17.660 19.000 -0.567 0.000 0.827 135 A HN 0.404 nan 8.150 nan 0.000 0.450 136 S N -0.585 115.002 115.700 -0.187 0.000 2.359 136 S HA -0.128 4.342 4.470 -0.000 0.000 0.222 136 S C 2.156 176.677 174.600 -0.133 0.000 1.038 136 S CA 1.417 59.518 58.200 -0.165 0.000 1.051 136 S CB -1.088 62.032 63.200 -0.132 0.000 0.944 136 S HN 0.872 nan 8.310 nan 0.000 0.433 137 G N 1.559 110.297 108.800 -0.102 0.000 2.503 137 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.221 137 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.221 137 G C 0.989 175.860 174.900 -0.050 0.000 1.131 137 G CA 0.940 45.999 45.100 -0.069 0.000 0.756 137 G HN 0.578 nan 8.290 nan 0.000 0.572 138 I N 1.127 121.678 120.570 -0.032 0.000 3.826 138 I HA 0.162 4.332 4.170 -0.000 0.000 0.319 138 I C 1.453 177.555 176.117 -0.025 0.000 1.394 138 I CA 0.563 61.870 61.300 0.012 0.000 1.197 138 I CB -0.032 38.000 38.000 0.053 0.000 1.096 138 I HN 0.366 nan 8.210 nan 0.000 0.409 139 S N -1.034 114.572 115.700 -0.157 0.000 4.997 139 S HA 0.485 4.955 4.470 -0.000 0.000 0.169 139 S C 0.429 174.914 174.600 -0.192 0.000 1.122 139 S CA 0.216 58.252 58.200 -0.273 0.000 1.305 139 S CB 1.152 63.920 63.200 -0.721 0.000 1.806 139 S HN 0.395 nan 8.310 nan 0.000 0.547 140 G N 0.000 108.683 108.800 -0.195 0.000 5.446 140 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 140 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 140 G CA 0.000 45.021 45.100 -0.132 0.000 0.502 140 G HN 0.000 nan 8.290 nan 0.000 0.925