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 1vgg_1_B DATA FIRST_RESID 2 DATA SEQUENCE ELKLIPIEKP ENLNVILGQA HFIKTVEDLH EALVTAVPGI RFGLAFSEAS DATA SEQUENCE GKRLVRRSGT DEALVELAVK NLLNLACGHV FLIVLGEGFY PINVLHAVKA DATA SEQUENCE CPEVVRIYAA TANPLKVVVA EEGEQRAILG VXDGFTPLGV EDEAEVAWRK DATA SEQUENCE DLLRRLGYKL 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.591 176.600 -0.015 0.000 1.382 2 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 2 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 3 L N 1.990 123.204 121.223 -0.015 0.000 2.309 3 L HA 0.596 4.936 4.340 -0.001 0.000 0.282 3 L C -0.218 176.641 176.870 -0.020 0.000 1.036 3 L CA -0.611 54.218 54.840 -0.019 0.000 0.806 3 L CB 1.137 43.186 42.059 -0.017 0.000 1.220 3 L HN 0.344 nan 8.230 nan 0.000 0.429 4 K N 2.551 122.936 120.400 -0.026 0.000 2.443 4 K HA 0.655 4.975 4.320 -0.001 0.000 0.251 4 K C -1.624 174.958 176.600 -0.031 0.000 0.972 4 K CA -0.964 55.308 56.287 -0.025 0.000 0.833 4 K CB 2.881 35.365 32.500 -0.026 0.000 1.317 4 K HN 0.181 nan 8.250 nan 0.000 0.441 5 L N 2.869 124.076 121.223 -0.027 0.000 2.343 5 L HA 0.452 4.791 4.340 -0.001 0.000 0.278 5 L C -1.528 175.325 176.870 -0.029 0.000 0.996 5 L CA -0.574 54.248 54.840 -0.030 0.000 0.831 5 L CB 1.219 43.266 42.059 -0.021 0.000 1.232 5 L HN 0.479 nan 8.230 nan 0.000 0.413 6 I N 7.274 127.821 120.570 -0.039 0.000 2.355 6 I HA 0.434 4.604 4.170 -0.001 0.000 0.288 6 I C -2.260 173.837 176.117 -0.033 0.000 0.999 6 I CA -2.061 59.219 61.300 -0.034 0.000 1.163 6 I CB 1.407 39.382 38.000 -0.043 0.000 1.316 6 I HN 0.429 nan 8.210 nan 0.000 0.454 7 P HA 0.328 nan 4.420 nan 0.000 0.278 7 P C -0.794 176.497 177.300 -0.015 0.000 1.238 7 P CA -0.399 62.691 63.100 -0.017 0.000 0.794 7 P CB 1.818 33.516 31.700 -0.003 0.000 0.955 8 I N 2.555 123.116 120.570 -0.015 0.000 2.330 8 I HA 0.296 4.466 4.170 -0.001 0.000 0.289 8 I C 0.731 176.851 176.117 0.005 0.000 1.001 8 I CA -0.620 60.675 61.300 -0.007 0.000 1.193 8 I CB 0.765 38.758 38.000 -0.012 0.000 1.345 8 I HN 0.335 nan 8.210 nan 0.000 0.461 9 E N 7.208 127.416 120.200 0.012 0.000 2.191 9 E HA 0.568 4.918 4.350 -0.001 0.000 0.278 9 E C -0.269 176.347 176.600 0.027 0.000 0.972 9 E CA -0.805 55.606 56.400 0.020 0.000 0.804 9 E CB 1.981 31.692 29.700 0.019 0.000 1.110 9 E HN 0.372 nan 8.360 nan 0.000 0.394 10 K N 2.162 122.581 120.400 0.032 0.000 2.625 10 K HA 0.311 4.630 4.320 -0.001 0.000 0.284 10 K C -3.220 173.405 176.600 0.042 0.000 0.984 10 K CA -1.774 54.536 56.287 0.038 0.000 0.865 10 K CB 0.171 32.697 32.500 0.045 0.000 1.468 10 K HN 0.143 nan 8.250 nan 0.000 0.407 11 P HA 0.052 nan 4.420 nan 0.000 0.262 11 P C 0.669 178.000 177.300 0.052 0.000 1.182 11 P CA 0.250 63.377 63.100 0.045 0.000 0.761 11 P CB 0.585 32.312 31.700 0.045 0.000 0.795 12 E N 3.296 123.527 120.200 0.053 0.000 2.164 12 E HA -0.358 3.992 4.350 -0.001 0.000 0.206 12 E C 1.284 177.925 176.600 0.070 0.000 1.032 12 E CA 1.833 58.269 56.400 0.060 0.000 0.832 12 E CB -0.006 29.729 29.700 0.058 0.000 0.742 12 E HN 0.505 nan 8.360 nan 0.000 0.460 13 N N 0.017 118.759 118.700 0.070 0.000 2.412 13 N HA -0.038 4.701 4.740 -0.001 0.000 0.184 13 N C 0.082 175.651 175.510 0.099 0.000 1.101 13 N CA 0.131 53.233 53.050 0.086 0.000 0.881 13 N CB 0.056 38.590 38.487 0.078 0.000 0.969 13 N HN 0.042 nan 8.380 nan 0.000 0.459 14 L N 1.557 122.830 121.223 0.084 0.000 2.399 14 L HA 0.283 4.623 4.340 -0.001 0.000 0.266 14 L C 0.316 177.244 176.870 0.097 0.000 1.114 14 L CA -0.359 54.534 54.840 0.088 0.000 0.804 14 L CB 0.805 42.909 42.059 0.076 0.000 1.146 14 L HN 0.053 nan 8.230 nan 0.000 0.451 15 N N 0.701 119.467 118.700 0.110 0.000 2.456 15 N HA 0.621 5.360 4.740 -0.001 0.000 0.296 15 N C -1.044 174.521 175.510 0.092 0.000 1.102 15 N CA -0.360 52.755 53.050 0.109 0.000 0.924 15 N CB 2.555 41.129 38.487 0.145 0.000 1.186 15 N HN 0.371 nan 8.380 nan 0.000 0.492 16 V N -0.711 119.248 119.914 0.075 0.000 2.769 16 V HA 0.688 4.807 4.120 -0.001 0.000 0.312 16 V C -0.361 175.768 176.094 0.059 0.000 1.061 16 V CA -0.825 61.516 62.300 0.068 0.000 0.931 16 V CB 1.849 33.702 31.823 0.050 0.000 1.010 16 V HN 0.480 nan 8.190 nan 0.000 0.433 17 I N 4.201 124.809 120.570 0.064 0.000 2.439 17 I HA 0.483 4.652 4.170 -0.001 0.000 0.285 17 I C -1.122 174.988 176.117 -0.011 0.000 1.021 17 I CA -0.510 60.821 61.300 0.052 0.000 1.091 17 I CB 1.827 39.889 38.000 0.103 0.000 1.242 17 I HN 0.558 nan 8.210 nan 0.000 0.439 18 L N 6.701 127.876 121.223 -0.080 0.000 2.313 18 L HA 0.929 5.269 4.340 -0.001 0.000 0.283 18 L C -0.046 176.641 176.870 -0.305 0.000 1.013 18 L CA 0.314 55.047 54.840 -0.178 0.000 0.816 18 L CB 1.439 43.476 42.059 -0.037 0.000 1.236 18 L HN 0.653 nan 8.230 nan 0.000 0.419 19 G N 3.011 111.282 108.800 -0.882 0.000 2.827 19 G HA2 0.510 4.470 3.960 -0.001 0.000 0.296 19 G HA3 0.510 4.470 3.960 -0.001 0.000 0.296 19 G C -1.887 172.725 174.900 -0.480 0.000 1.362 19 G CA -0.507 44.070 45.100 -0.871 0.000 0.809 19 G HN 0.530 nan 8.290 nan 0.000 0.522 20 Q N -0.771 118.958 119.800 -0.118 0.000 2.340 20 Q HA 0.773 5.112 4.340 -0.001 0.000 0.268 20 Q C -0.295 175.967 176.000 0.436 0.000 1.031 20 Q CA -0.120 55.826 55.803 0.239 0.000 0.804 20 Q CB 1.744 30.533 28.738 0.085 0.000 1.286 20 Q HN 1.046 nan 8.270 nan 0.000 0.448 21 A N 2.477 125.604 122.820 0.513 0.000 2.681 21 A HA 0.955 5.275 4.320 -0.001 0.000 0.278 21 A C -1.539 176.151 177.584 0.177 0.000 1.272 21 A CA -0.207 52.019 52.037 0.314 0.000 0.750 21 A CB 1.225 20.277 19.000 0.088 0.000 1.351 21 A HN 0.990 nan 8.150 nan 0.000 0.514 22 H N -2.177 116.765 119.070 -0.212 0.000 2.987 22 H HA 0.537 5.092 4.556 -0.001 0.000 0.316 22 H C -0.905 174.391 175.328 -0.053 0.000 1.380 22 H CA -0.467 55.302 56.048 -0.465 0.000 1.160 22 H CB 0.220 29.788 29.762 -0.322 0.000 1.865 22 H HN 2.034 nan 8.280 nan 0.000 0.521 23 F N 1.285 121.083 119.950 -0.254 0.000 2.115 23 F HA -0.220 4.306 4.527 -0.001 0.000 0.485 23 F C 0.441 176.139 175.800 -0.171 0.000 1.249 23 F CA 0.093 57.963 58.000 -0.217 0.000 1.558 23 F CB -0.613 38.094 39.000 -0.488 0.000 2.494 23 F HN 0.714 nan 8.300 nan 0.000 0.725 24 I N 4.503 124.858 120.570 -0.358 0.000 2.530 24 I HA -0.206 3.964 4.170 -0.001 0.000 0.257 24 I C 2.312 178.050 176.117 -0.632 0.000 1.179 24 I CA 2.260 63.352 61.300 -0.347 0.000 1.440 24 I CB -0.602 37.271 38.000 -0.213 0.000 1.087 24 I HN 0.593 nan 8.210 nan 0.000 0.440 25 K N -0.503 119.226 120.400 -1.118 0.000 2.515 25 K HA -0.124 4.196 4.320 -0.001 0.000 0.196 25 K C 1.771 178.063 176.600 -0.514 0.000 1.038 25 K CA 1.241 57.086 56.287 -0.736 0.000 0.967 25 K CB -0.083 31.991 32.500 -0.710 0.000 0.780 25 K HN 0.346 nan 8.250 nan 0.000 0.483 26 T N 0.227 114.396 114.554 -0.642 0.000 2.699 26 T HA -0.160 4.190 4.350 -0.001 0.000 0.268 26 T C 1.707 176.108 174.700 -0.499 0.000 1.036 26 T CA 1.628 63.317 62.100 -0.685 0.000 1.147 26 T CB -0.143 67.966 68.868 -1.264 0.000 0.862 26 T HN 0.017 nan 8.240 nan 0.000 0.446 27 V N 1.402 121.081 119.914 -0.392 0.000 2.237 27 V HA -0.182 3.937 4.120 -0.001 0.000 0.245 27 V C 2.482 178.514 176.094 -0.104 0.000 1.046 27 V CA 1.778 63.978 62.300 -0.167 0.000 1.007 27 V CB -0.614 31.176 31.823 -0.055 0.000 0.638 27 V HN 0.532 nan 8.190 nan 0.000 0.445 28 E N -0.126 119.991 120.200 -0.138 0.000 2.110 28 E HA -0.228 4.122 4.350 -0.001 0.000 0.193 28 E C 1.987 178.531 176.600 -0.093 0.000 0.988 28 E CA 1.400 57.736 56.400 -0.107 0.000 0.804 28 E CB -0.217 29.402 29.700 -0.136 0.000 0.745 28 E HN 0.586 nan 8.360 nan 0.000 0.458 29 D N 0.730 121.037 120.400 -0.155 0.000 2.117 29 D HA -0.115 4.525 4.640 -0.001 0.000 0.197 29 D C 2.003 178.210 176.300 -0.155 0.000 0.987 29 D CA 0.786 54.697 54.000 -0.149 0.000 0.829 29 D CB -0.124 40.566 40.800 -0.184 0.000 0.961 29 D HN 0.118 nan 8.370 nan 0.000 0.460 30 L N -0.447 120.653 121.223 -0.205 0.000 2.109 30 L HA -0.142 4.198 4.340 -0.001 0.000 0.207 30 L C 2.350 179.110 176.870 -0.183 0.000 1.086 30 L CA 0.945 55.637 54.840 -0.248 0.000 0.760 30 L CB -0.377 41.473 42.059 -0.348 0.000 0.910 30 L HN 0.179 nan 8.230 nan 0.000 0.437 31 H N 0.271 119.259 119.070 -0.137 0.000 2.319 31 H HA -0.200 4.356 4.556 -0.001 0.000 0.299 31 H C 2.180 177.480 175.328 -0.046 0.000 1.092 31 H CA 2.034 58.085 56.048 0.006 0.000 1.302 31 H CB 0.279 30.117 29.762 0.126 0.000 1.373 31 H HN 0.301 nan 8.280 nan 0.000 0.497 32 E N -0.050 120.240 120.200 0.151 0.000 2.106 32 E HA -0.160 4.190 4.350 -0.001 0.000 0.192 32 E C 2.410 178.992 176.600 -0.030 0.000 0.984 32 E CA 0.626 57.069 56.400 0.071 0.000 0.806 32 E CB -0.107 29.598 29.700 0.007 0.000 0.750 32 E HN 0.615 nan 8.360 nan 0.000 0.458 33 A N 1.255 124.013 122.820 -0.103 0.000 1.902 33 A HA -0.160 4.159 4.320 -0.001 0.000 0.217 33 A C 2.192 179.654 177.584 -0.203 0.000 1.181 33 A CA 1.054 53.002 52.037 -0.149 0.000 0.623 33 A CB -0.582 18.301 19.000 -0.195 0.000 0.818 33 A HN 0.116 nan 8.150 nan 0.000 0.443 34 L N -0.062 120.971 121.223 -0.316 0.000 2.027 34 L HA -0.146 4.193 4.340 -0.001 0.000 0.206 34 L C 2.639 179.350 176.870 -0.266 0.000 1.074 34 L CA 1.549 56.123 54.840 -0.443 0.000 0.745 34 L CB -0.644 40.815 42.059 -1.000 0.000 0.898 34 L HN 0.442 nan 8.230 nan 0.000 0.433 35 V N -4.869 114.961 119.914 -0.141 0.000 2.809 35 V HA -0.131 3.989 4.120 -0.001 0.000 0.256 35 V C 2.084 178.172 176.094 -0.010 0.000 1.080 35 V CA 1.850 64.141 62.300 -0.016 0.000 1.102 35 V CB -0.846 31.040 31.823 0.104 0.000 0.705 35 V HN 0.352 nan 8.190 nan 0.000 0.475 36 T N 0.756 115.298 114.554 -0.020 0.000 3.014 36 T HA 0.241 4.591 4.350 -0.001 0.000 0.263 36 T C 2.087 176.798 174.700 0.018 0.000 1.078 36 T CA 1.382 63.483 62.100 0.002 0.000 1.135 36 T CB -0.107 68.761 68.868 0.000 0.000 0.895 36 T HN 0.701 nan 8.240 nan 0.000 0.480 37 A N 0.864 123.686 122.820 0.003 0.000 1.930 37 A HA 0.288 4.608 4.320 -0.001 0.000 0.215 37 A C 0.927 178.556 177.584 0.075 0.000 1.176 37 A CA 0.644 52.726 52.037 0.075 0.000 0.632 37 A CB 0.146 19.167 19.000 0.035 0.000 0.819 37 A HN 0.317 nan 8.150 nan 0.000 0.445 38 V N 1.723 121.649 119.914 0.019 0.000 2.577 38 V HA 0.340 4.460 4.120 -0.001 0.000 0.303 38 V C -2.727 173.376 176.094 0.015 0.000 1.042 38 V CA -1.839 60.488 62.300 0.045 0.000 0.872 38 V CB 2.062 33.919 31.823 0.057 0.000 0.998 38 V HN 0.275 nan 8.190 nan 0.000 0.423 39 P HA 0.212 nan 4.420 nan 0.000 0.271 39 P C 0.828 178.161 177.300 0.055 0.000 1.220 39 P CA 0.973 64.101 63.100 0.048 0.000 0.768 39 P CB 1.198 32.935 31.700 0.060 0.000 0.848 40 G N 3.214 112.023 108.800 0.015 0.000 2.153 40 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.252 40 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.252 40 G C 0.215 175.032 174.900 -0.138 0.000 0.994 40 G CA -0.000 45.107 45.100 0.011 0.000 0.698 40 G HN 0.665 nan 8.290 nan 0.000 0.521 41 I N 0.752 121.108 120.570 -0.357 0.000 2.710 41 I HA 0.284 4.454 4.170 -0.001 0.000 0.286 41 I C 0.273 176.064 176.117 -0.542 0.000 1.181 41 I CA -0.404 60.312 61.300 -0.973 0.000 1.430 41 I CB 0.249 37.863 38.000 -0.643 0.000 1.367 41 I HN 0.047 nan 8.210 nan 0.000 0.577 42 R N 8.228 128.330 120.500 -0.663 0.000 2.445 42 R HA 0.570 4.910 4.340 -0.001 0.000 0.308 42 R C -1.065 175.208 176.300 -0.044 0.000 0.961 42 R CA -0.472 55.501 56.100 -0.212 0.000 0.862 42 R CB 1.336 31.631 30.300 -0.008 0.000 1.144 42 R HN 0.643 nan 8.270 nan 0.000 0.447 43 F N -2.010 117.836 119.950 -0.174 0.000 2.817 43 F HA 0.752 5.279 4.527 -0.001 0.000 0.317 43 F C -0.853 174.895 175.800 -0.087 0.000 1.168 43 F CA -1.364 56.564 58.000 -0.120 0.000 0.911 43 F CB 1.386 40.287 39.000 -0.165 0.000 1.337 43 F HN 0.475 nan 8.300 nan 0.000 0.464 44 G N 0.974 109.848 108.800 0.123 0.000 2.617 44 G HA2 0.666 4.625 3.960 -0.001 0.000 0.306 44 G HA3 0.666 4.625 3.960 -0.001 0.000 0.306 44 G C -2.672 172.384 174.900 0.260 0.000 1.360 44 G CA -0.977 44.161 45.100 0.063 0.000 0.983 44 G HN 1.027 nan 8.290 nan 0.000 0.496 45 L N 1.750 123.122 121.223 0.248 0.000 2.408 45 L HA 0.955 5.294 4.340 -0.001 0.000 0.268 45 L C -0.365 176.631 176.870 0.211 0.000 0.986 45 L CA -0.705 54.293 54.840 0.264 0.000 0.820 45 L CB 2.033 44.273 42.059 0.302 0.000 1.303 45 L HN 0.952 nan 8.230 nan 0.000 0.411 46 A N 4.194 127.155 122.820 0.235 0.000 2.475 46 A HA 0.812 5.132 4.320 -0.001 0.000 0.301 46 A C -1.872 175.919 177.584 0.346 0.000 1.059 46 A CA -0.426 51.748 52.037 0.228 0.000 0.710 46 A CB 1.156 20.250 19.000 0.157 0.000 1.288 46 A HN 0.830 nan 8.150 nan 0.000 0.408 47 F N 1.558 121.590 119.950 0.136 0.000 2.561 47 F HA 0.615 5.142 4.527 -0.000 0.000 0.313 47 F C -0.115 175.766 175.800 0.135 0.000 1.126 47 F CA -0.274 57.825 58.000 0.165 0.000 0.918 47 F CB 2.107 41.177 39.000 0.116 0.000 1.199 47 F HN 0.453 nan 8.300 nan 0.000 0.444 48 S N 5.073 120.460 115.700 -0.522 0.000 2.415 48 S HA 0.124 4.594 4.470 -0.001 0.000 0.313 48 S C -0.331 173.828 174.600 -0.735 0.000 1.067 48 S CA -0.509 57.414 58.200 -0.463 0.000 1.099 48 S CB -0.080 62.998 63.200 -0.203 0.000 0.991 48 S HN 0.778 nan 8.310 nan 0.000 0.491 49 E N 3.529 123.406 120.200 -0.537 0.000 2.480 49 E HA 0.117 4.467 4.350 -0.001 0.000 0.258 49 E C 0.798 177.274 176.600 -0.206 0.000 0.984 49 E CA -0.066 56.164 56.400 -0.284 0.000 0.930 49 E CB 0.535 30.198 29.700 -0.062 0.000 0.936 49 E HN 0.735 nan 8.360 nan 0.000 0.466 50 A N 3.746 126.432 122.820 -0.223 0.000 2.195 50 A HA 0.136 4.455 4.320 -0.001 0.000 0.210 50 A C 0.462 177.948 177.584 -0.163 0.000 1.165 50 A CA 0.249 52.107 52.037 -0.297 0.000 0.806 50 A CB 0.463 19.046 19.000 -0.696 0.000 0.847 50 A HN 0.474 nan 8.150 nan 0.000 0.482 51 S N -3.442 112.215 115.700 -0.072 0.000 2.903 51 S HA 0.670 5.139 4.470 -0.001 0.000 0.314 51 S C 0.777 175.383 174.600 0.010 0.000 1.177 51 S CA -0.067 58.120 58.200 -0.022 0.000 0.859 51 S CB 0.731 63.937 63.200 0.009 0.000 1.265 51 S HN 1.573 nan 8.310 nan 0.000 0.584 52 G N 1.645 110.458 108.800 0.022 0.000 2.591 52 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.298 52 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.298 52 G C 0.299 175.207 174.900 0.013 0.000 1.195 52 G CA 0.854 45.970 45.100 0.028 0.000 0.989 52 G HN 0.639 nan 8.290 nan 0.000 0.551 53 K N 1.211 121.620 120.400 0.015 0.000 2.486 53 K HA 0.173 4.493 4.320 -0.001 0.000 0.194 53 K C 0.994 177.591 176.600 -0.006 0.000 1.033 53 K CA 0.542 56.833 56.287 0.006 0.000 1.004 53 K CB 0.022 32.528 32.500 0.010 0.000 0.798 53 K HN 0.503 nan 8.250 nan 0.000 0.495 54 R N 0.909 121.402 120.500 -0.012 0.000 3.333 54 R HA -0.166 4.173 4.340 -0.001 0.000 0.256 54 R C -0.923 175.354 176.300 -0.038 0.000 1.010 54 R CA 0.252 56.330 56.100 -0.037 0.000 0.680 54 R CB -2.136 28.140 30.300 -0.041 0.000 1.102 54 R HN 0.172 nan 8.270 nan 0.000 0.440 55 L N 0.130 121.337 121.223 -0.026 0.000 2.309 55 L HA 0.419 4.759 4.340 -0.001 0.000 0.282 55 L C 0.793 177.647 176.870 -0.027 0.000 1.036 55 L CA -1.128 53.701 54.840 -0.018 0.000 0.806 55 L CB 1.638 43.699 42.059 0.002 0.000 1.220 55 L HN -0.153 nan 8.230 nan 0.000 0.429 56 V N 4.031 123.932 119.914 -0.021 0.000 2.585 56 V HA 0.157 4.277 4.120 -0.001 0.000 0.296 56 V C 0.354 176.468 176.094 0.034 0.000 1.035 56 V CA -0.247 62.046 62.300 -0.011 0.000 1.084 56 V CB 0.559 32.384 31.823 0.003 0.000 0.953 56 V HN 0.623 nan 8.190 nan 0.000 0.483 57 R N 5.601 126.150 120.500 0.082 0.000 2.664 57 R HA 0.704 5.043 4.340 -0.001 0.000 0.286 57 R C -0.303 176.081 176.300 0.141 0.000 0.967 57 R CA -0.733 55.440 56.100 0.122 0.000 0.933 57 R CB 2.069 32.488 30.300 0.198 0.000 1.146 57 R HN 0.842 nan 8.270 nan 0.000 0.468 58 R N -0.683 119.880 120.500 0.106 0.000 2.764 58 R HA 0.679 5.018 4.340 -0.001 0.000 0.270 58 R C -1.249 175.109 176.300 0.098 0.000 1.014 58 R CA -0.732 55.435 56.100 0.111 0.000 0.904 58 R CB 1.899 32.250 30.300 0.085 0.000 1.236 58 R HN 0.576 nan 8.270 nan 0.000 0.466 59 S N -1.046 114.732 115.700 0.129 0.000 2.567 59 S HA 0.828 5.297 4.470 -0.001 0.000 0.270 59 S C -1.334 173.352 174.600 0.143 0.000 1.152 59 S CA 0.208 58.507 58.200 0.164 0.000 0.835 59 S CB 1.632 64.983 63.200 0.253 0.000 1.115 59 S HN 1.304 nan 8.310 nan 0.000 0.459 60 G N 0.357 109.185 108.800 0.047 0.000 2.320 60 G HA2 0.394 4.353 3.960 -0.001 0.000 0.296 60 G HA3 0.394 4.353 3.960 -0.001 0.000 0.296 60 G C 0.004 174.620 174.900 -0.472 0.000 1.306 60 G CA 0.352 45.160 45.100 -0.486 0.000 0.836 60 G HN 1.251 nan 8.290 nan 0.000 0.517 61 T N -2.855 111.215 114.554 -0.807 0.000 3.044 61 T HA 0.399 4.749 4.350 -0.001 0.000 0.260 61 T C -0.159 174.377 174.700 -0.274 0.000 1.019 61 T CA 0.704 62.537 62.100 -0.445 0.000 0.921 61 T CB 0.602 69.178 68.868 -0.487 0.000 1.053 61 T HN 0.445 nan 8.240 nan 0.000 0.533 62 D N 0.591 120.831 120.400 -0.267 0.000 2.788 62 D HA 0.267 4.906 4.640 -0.001 0.000 0.247 62 D C 0.639 176.878 176.300 -0.101 0.000 1.236 62 D CA -0.560 53.355 54.000 -0.141 0.000 0.898 62 D CB 2.234 42.968 40.800 -0.111 0.000 1.401 62 D HN 0.089 nan 8.370 nan 0.000 0.549 63 E N 2.486 122.649 120.200 -0.063 0.000 2.085 63 E HA -0.226 4.124 4.350 -0.001 0.000 0.194 63 E C 1.567 178.152 176.600 -0.026 0.000 0.994 63 E CA 1.322 57.697 56.400 -0.040 0.000 0.801 63 E CB 0.194 29.878 29.700 -0.026 0.000 0.743 63 E HN 0.541 nan 8.360 nan 0.000 0.453 64 A N 0.841 123.650 122.820 -0.019 0.000 1.933 64 A HA -0.154 4.166 4.320 -0.001 0.000 0.218 64 A C 2.168 179.751 177.584 -0.000 0.000 1.175 64 A CA 1.097 53.131 52.037 -0.005 0.000 0.628 64 A CB -0.539 18.462 19.000 0.002 0.000 0.814 64 A HN 0.278 nan 8.150 nan 0.000 0.444 65 L N -0.779 120.437 121.223 -0.011 0.000 2.109 65 L HA -0.105 4.235 4.340 -0.001 0.000 0.207 65 L C 2.471 179.346 176.870 0.008 0.000 1.086 65 L CA 0.711 55.553 54.840 0.003 0.000 0.760 65 L CB -0.502 41.551 42.059 -0.010 0.000 0.910 65 L HN 0.231 nan 8.230 nan 0.000 0.437 66 V N 0.145 120.048 119.914 -0.018 0.000 2.307 66 V HA -0.266 3.854 4.120 -0.001 0.000 0.245 66 V C 2.532 178.639 176.094 0.021 0.000 1.045 66 V CA 1.988 64.289 62.300 0.002 0.000 1.024 66 V CB -0.407 31.404 31.823 -0.020 0.000 0.651 66 V HN 0.458 nan 8.190 nan 0.000 0.449 67 E N 0.528 120.735 120.200 0.011 0.000 2.085 67 E HA -0.260 4.090 4.350 -0.001 0.000 0.194 67 E C 1.953 178.568 176.600 0.024 0.000 0.994 67 E CA 1.685 58.094 56.400 0.016 0.000 0.801 67 E CB -0.498 29.207 29.700 0.009 0.000 0.743 67 E HN 0.402 nan 8.360 nan 0.000 0.453 68 L N 0.253 121.492 121.223 0.026 0.000 2.046 68 L HA 0.003 4.342 4.340 -0.001 0.000 0.208 68 L C 2.256 179.151 176.870 0.042 0.000 1.077 68 L CA 2.232 57.091 54.840 0.032 0.000 0.747 68 L CB -1.084 40.995 42.059 0.035 0.000 0.896 68 L HN 0.231 nan 8.230 nan 0.000 0.432 69 A N -1.269 121.584 122.820 0.055 0.000 1.902 69 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 69 A C 2.265 179.889 177.584 0.067 0.000 1.181 69 A CA 2.032 54.114 52.037 0.075 0.000 0.623 69 A CB -1.073 17.989 19.000 0.105 0.000 0.818 69 A HN 0.296 nan 8.150 nan 0.000 0.443 70 V N 0.276 120.224 119.914 0.057 0.000 2.307 70 V HA -0.212 3.907 4.120 -0.001 0.000 0.245 70 V C 2.563 178.676 176.094 0.032 0.000 1.045 70 V CA 2.078 64.406 62.300 0.047 0.000 1.024 70 V CB -0.567 31.279 31.823 0.039 0.000 0.651 70 V HN 0.400 nan 8.190 nan 0.000 0.449 71 K N 0.268 120.684 120.400 0.026 0.000 2.057 71 K HA -0.131 4.189 4.320 -0.001 0.000 0.207 71 K C 2.008 178.618 176.600 0.016 0.000 1.049 71 K CA 1.254 57.552 56.287 0.018 0.000 0.931 71 K CB -0.731 31.779 32.500 0.017 0.000 0.714 71 K HN 0.446 nan 8.250 nan 0.000 0.440 72 N N 0.982 119.694 118.700 0.021 0.000 2.120 72 N HA -0.155 4.585 4.740 -0.001 0.000 0.188 72 N C 1.811 177.327 175.510 0.011 0.000 1.024 72 N CA 0.726 53.785 53.050 0.015 0.000 0.852 72 N CB -0.188 38.312 38.487 0.021 0.000 1.003 72 N HN 0.021 nan 8.380 nan 0.000 0.424 73 L N 1.591 122.828 121.223 0.023 0.000 2.131 73 L HA -0.003 4.336 4.340 -0.001 0.000 0.210 73 L C 2.127 178.998 176.870 0.002 0.000 1.092 73 L CA 1.041 55.892 54.840 0.018 0.000 0.759 73 L CB -0.570 41.515 42.059 0.044 0.000 0.903 73 L HN 0.126 nan 8.230 nan 0.000 0.435 74 L N -0.732 120.494 121.223 0.004 0.000 2.083 74 L HA -0.202 4.138 4.340 -0.001 0.000 0.209 74 L C 2.173 179.037 176.870 -0.010 0.000 1.083 74 L CA 0.906 55.744 54.840 -0.005 0.000 0.752 74 L CB -0.621 41.438 42.059 -0.000 0.000 0.899 74 L HN 0.361 nan 8.230 nan 0.000 0.433 75 N N -0.058 118.637 118.700 -0.008 0.000 2.216 75 N HA -0.105 4.634 4.740 -0.001 0.000 0.183 75 N C 1.944 177.441 175.510 -0.022 0.000 1.017 75 N CA 1.071 54.113 53.050 -0.013 0.000 0.861 75 N CB -0.179 38.302 38.487 -0.010 0.000 0.986 75 N HN 0.295 nan 8.380 nan 0.000 0.428 76 L N 0.889 122.096 121.223 -0.026 0.000 2.056 76 L HA -0.009 4.330 4.340 -0.001 0.000 0.207 76 L C 0.696 177.542 176.870 -0.041 0.000 1.078 76 L CA 0.626 55.442 54.840 -0.040 0.000 0.749 76 L CB -0.506 41.525 42.059 -0.046 0.000 0.901 76 L HN 0.116 nan 8.230 nan 0.000 0.433 77 A N -0.747 122.053 122.820 -0.034 0.000 2.466 77 A HA -0.234 4.086 4.320 -0.001 0.000 0.295 77 A C 0.023 177.581 177.584 -0.043 0.000 1.465 77 A CA 0.532 52.547 52.037 -0.037 0.000 0.744 77 A CB -2.359 16.622 19.000 -0.032 0.000 1.098 77 A HN 0.420 nan 8.150 nan 0.000 0.402 78 C N 0.326 119.600 119.300 -0.044 0.000 2.340 78 C HA 0.656 5.116 4.460 -0.001 0.000 0.323 78 C C 1.292 176.260 174.990 -0.036 0.000 1.260 78 C CA -0.525 58.470 59.018 -0.039 0.000 1.464 78 C CB 0.849 28.565 27.740 -0.041 0.000 2.156 78 C HN 1.494 nan 8.230 nan 0.000 0.476 79 G N 1.167 109.935 108.800 -0.053 0.000 2.353 79 G HA2 0.294 4.253 3.960 -0.001 0.000 0.239 79 G HA3 0.294 4.253 3.960 -0.001 0.000 0.239 79 G C 0.296 175.208 174.900 0.020 0.000 1.295 79 G CA 0.643 45.682 45.100 -0.101 0.000 0.884 79 G HN 1.136 nan 8.290 nan 0.000 0.537 80 H N -1.464 117.558 119.070 -0.081 0.000 3.211 80 H HA -0.211 4.345 4.556 -0.001 0.000 0.240 80 H C 0.502 175.992 175.328 0.271 0.000 1.148 80 H CA 0.192 56.290 56.048 0.083 0.000 1.160 80 H CB -1.307 28.605 29.762 0.250 0.000 1.232 80 H HN 0.380 nan 8.280 nan 0.000 0.321 81 V N 1.540 121.604 119.914 0.250 0.000 2.732 81 V HA 0.313 4.432 4.120 -0.001 0.000 0.297 81 V C 0.317 176.630 176.094 0.365 0.000 1.060 81 V CA 0.354 62.811 62.300 0.262 0.000 1.038 81 V CB 0.827 32.714 31.823 0.107 0.000 1.003 81 V HN 0.307 nan 8.190 nan 0.000 0.481 82 F N 3.922 124.051 119.950 0.298 0.000 2.588 82 F HA 0.904 5.431 4.527 -0.001 0.000 0.314 82 F C -1.260 174.649 175.800 0.181 0.000 1.069 82 F CA -1.564 56.606 58.000 0.283 0.000 0.931 82 F CB 1.681 40.859 39.000 0.298 0.000 1.260 82 F HN 0.375 nan 8.300 nan 0.000 0.465 83 L N 3.843 125.263 121.223 0.328 0.000 2.436 83 L HA 0.711 5.050 4.340 -0.001 0.000 0.268 83 L C -1.793 175.234 176.870 0.261 0.000 0.974 83 L CA -0.696 54.251 54.840 0.179 0.000 0.826 83 L CB 1.887 44.006 42.059 0.100 0.000 1.291 83 L HN 0.759 nan 8.230 nan 0.000 0.406 84 I N 5.194 125.900 120.570 0.226 0.000 2.433 84 I HA 0.553 4.723 4.170 -0.001 0.000 0.292 84 I C -0.869 175.336 176.117 0.147 0.000 1.001 84 I CA -0.932 60.487 61.300 0.198 0.000 1.119 84 I CB 2.102 40.192 38.000 0.150 0.000 1.289 84 I HN 0.277 nan 8.210 nan 0.000 0.438 85 V N 7.128 127.137 119.914 0.157 0.000 2.409 85 V HA 0.416 4.536 4.120 -0.001 0.000 0.291 85 V C -0.009 176.177 176.094 0.152 0.000 1.020 85 V CA -0.582 61.794 62.300 0.126 0.000 0.848 85 V CB 1.643 33.527 31.823 0.101 0.000 0.990 85 V HN 0.472 nan 8.190 nan 0.000 0.430 86 L N 4.055 125.359 121.223 0.134 0.000 2.312 86 L HA 0.628 4.968 4.340 -0.001 0.000 0.281 86 L C 1.172 178.141 176.870 0.165 0.000 1.070 86 L CA -0.208 54.726 54.840 0.156 0.000 0.805 86 L CB 1.233 43.373 42.059 0.134 0.000 1.174 86 L HN 0.769 nan 8.230 nan 0.000 0.434 87 G N 1.257 110.196 108.800 0.230 0.000 2.667 87 G HA2 0.058 4.017 3.960 -0.001 0.000 0.250 87 G HA3 0.058 4.017 3.960 -0.001 0.000 0.250 87 G C -0.234 174.781 174.900 0.193 0.000 1.212 87 G CA -0.443 44.799 45.100 0.237 0.000 0.874 87 G HN 0.729 nan 8.290 nan 0.000 0.561 88 E N -0.423 119.823 120.200 0.075 0.000 2.465 88 E HA 0.287 4.636 4.350 -0.001 0.000 0.260 88 E C 1.346 177.769 176.600 -0.295 0.000 0.980 88 E CA 0.941 57.310 56.400 -0.052 0.000 0.927 88 E CB -0.114 29.573 29.700 -0.023 0.000 0.934 88 E HN 1.076 nan 8.360 nan 0.000 0.459 89 G N 3.714 112.254 108.800 -0.434 0.000 2.175 89 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.244 89 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.244 89 G C -0.294 173.798 174.900 -1.347 0.000 0.982 89 G CA 0.101 44.739 45.100 -0.769 0.000 0.641 89 G HN 0.441 nan 8.290 nan 0.000 0.527 90 F N 0.533 120.054 119.950 -0.715 0.000 2.467 90 F HA 0.757 5.283 4.527 -0.001 0.000 0.336 90 F C 0.213 175.645 175.800 -0.613 0.000 1.123 90 F CA -1.465 56.201 58.000 -0.557 0.000 0.964 90 F CB 1.237 40.117 39.000 -0.199 0.000 1.136 90 F HN 0.078 nan 8.300 nan 0.000 0.447 91 Y N 2.570 122.998 120.300 0.213 0.000 2.509 91 Y HA 0.393 4.942 4.550 -0.001 0.000 0.341 91 Y C -1.763 174.198 175.900 0.102 0.000 1.038 91 Y CA -2.347 55.830 58.100 0.129 0.000 1.089 91 Y CB 1.110 39.626 38.460 0.094 0.000 1.241 91 Y HN 0.331 nan 8.280 nan 0.000 0.468 92 P HA -0.199 nan 4.420 nan 0.000 0.216 92 P C 1.472 178.849 177.300 0.128 0.000 1.150 92 P CA 1.791 64.972 63.100 0.134 0.000 0.837 92 P CB 0.056 31.817 31.700 0.102 0.000 0.786 93 I N -3.173 117.480 120.570 0.139 0.000 2.567 93 I HA -0.231 3.938 4.170 -0.001 0.000 0.257 93 I C 1.346 177.567 176.117 0.174 0.000 1.184 93 I CA 1.795 63.160 61.300 0.108 0.000 1.451 93 I CB -1.088 36.925 38.000 0.021 0.000 1.089 93 I HN -0.068 nan 8.210 nan 0.000 0.441 94 N N 1.265 120.098 118.700 0.221 0.000 2.270 94 N HA -0.062 4.678 4.740 -0.001 0.000 0.181 94 N C 1.622 177.281 175.510 0.249 0.000 1.016 94 N CA 1.409 54.604 53.050 0.243 0.000 0.870 94 N CB 0.217 38.855 38.487 0.251 0.000 0.979 94 N HN 0.510 nan 8.380 nan 0.000 0.431 95 V N -2.794 117.187 119.914 0.112 0.000 3.502 95 V HA 0.264 4.383 4.120 -0.001 0.000 0.288 95 V C 1.472 177.432 176.094 -0.223 0.000 1.461 95 V CA -0.017 62.211 62.300 -0.120 0.000 1.029 95 V CB -0.473 31.259 31.823 -0.152 0.000 0.843 95 V HN 0.114 nan 8.190 nan 0.000 0.438 96 L N 1.708 122.912 121.223 -0.033 0.000 2.127 96 L HA -0.190 4.149 4.340 -0.001 0.000 0.211 96 L C 2.854 179.688 176.870 -0.060 0.000 1.089 96 L CA 2.716 57.540 54.840 -0.026 0.000 0.757 96 L CB -0.742 41.340 42.059 0.039 0.000 0.899 96 L HN 0.751 nan 8.230 nan 0.000 0.434 97 H N -1.373 117.697 119.070 -0.001 0.000 2.352 97 H HA -0.121 4.435 4.556 -0.001 0.000 0.299 97 H C 2.101 177.417 175.328 -0.021 0.000 1.097 97 H CA 1.260 57.304 56.048 -0.007 0.000 1.311 97 H CB -0.481 29.279 29.762 -0.003 0.000 1.377 97 H HN 0.252 nan 8.280 nan 0.000 0.504 98 A N 1.104 123.481 122.820 -0.738 0.000 1.968 98 A HA 0.002 4.321 4.320 -0.001 0.000 0.217 98 A C 2.550 179.982 177.584 -0.253 0.000 1.169 98 A CA 1.214 52.991 52.037 -0.433 0.000 0.638 98 A CB -0.647 18.035 19.000 -0.529 0.000 0.812 98 A HN 0.328 nan 8.150 nan 0.000 0.446 99 V N 0.241 120.017 119.914 -0.230 0.000 2.323 99 V HA -0.239 3.880 4.120 -0.001 0.000 0.244 99 V C 2.379 178.423 176.094 -0.083 0.000 1.041 99 V CA 2.230 64.440 62.300 -0.149 0.000 1.025 99 V CB -0.675 31.117 31.823 -0.052 0.000 0.656 99 V HN 0.522 nan 8.190 nan 0.000 0.451 100 K N 0.667 121.038 120.400 -0.048 0.000 2.063 100 K HA -0.120 4.200 4.320 -0.001 0.000 0.208 100 K C 2.114 178.700 176.600 -0.023 0.000 1.048 100 K CA 1.606 57.885 56.287 -0.014 0.000 0.928 100 K CB -0.385 32.119 32.500 0.006 0.000 0.713 100 K HN 0.471 nan 8.250 nan 0.000 0.442 101 A N 0.808 123.608 122.820 -0.034 0.000 2.167 101 A HA -0.042 4.278 4.320 -0.001 0.000 0.214 101 A C 0.927 178.483 177.584 -0.047 0.000 1.151 101 A CA 0.008 52.030 52.037 -0.025 0.000 0.735 101 A CB -0.485 18.513 19.000 -0.003 0.000 0.802 101 A HN 0.471 nan 8.150 nan 0.000 0.467 102 C N 2.209 121.458 119.300 -0.084 0.000 2.633 102 C HA 0.235 4.695 4.460 -0.001 0.000 0.415 102 C C -0.137 174.810 174.990 -0.072 0.000 1.393 102 C CA -1.019 57.933 59.018 -0.110 0.000 1.700 102 C CB 0.225 27.850 27.740 -0.191 0.000 2.541 102 C HN 0.493 nan 8.230 nan 0.000 0.603 103 P HA -0.125 nan 4.420 nan 0.000 0.221 103 P C 0.792 178.115 177.300 0.039 0.000 1.145 103 P CA 1.670 64.768 63.100 -0.003 0.000 0.795 103 P CB 0.232 31.932 31.700 -0.000 0.000 0.775 104 E N -0.744 119.431 120.200 -0.042 0.000 2.385 104 E HA 0.049 4.399 4.350 -0.001 0.000 0.194 104 E C 0.484 177.113 176.600 0.047 0.000 1.013 104 E CA 0.026 56.391 56.400 -0.057 0.000 0.866 104 E CB -0.186 29.338 29.700 -0.294 0.000 0.832 104 E HN 0.036 nan 8.360 nan 0.000 0.500 105 V N 1.429 121.321 119.914 -0.038 0.000 2.508 105 V HA -0.023 4.096 4.120 -0.001 0.000 0.281 105 V C 1.142 177.278 176.094 0.071 0.000 1.041 105 V CA 0.065 62.374 62.300 0.014 0.000 1.016 105 V CB 1.464 33.257 31.823 -0.050 0.000 0.984 105 V HN 0.014 nan 8.190 nan 0.000 0.478 106 V N 5.311 125.286 119.914 0.102 0.000 2.581 106 V HA 0.195 4.315 4.120 -0.001 0.000 0.240 106 V C 0.691 176.780 176.094 -0.008 0.000 1.054 106 V CA 1.183 63.502 62.300 0.031 0.000 1.076 106 V CB -0.224 31.613 31.823 0.023 0.000 0.748 106 V HN 1.041 nan 8.190 nan 0.000 0.474 107 R N -0.696 119.788 120.500 -0.027 0.000 2.728 107 R HA 0.607 4.947 4.340 -0.001 0.000 0.274 107 R C -1.950 174.227 176.300 -0.205 0.000 1.030 107 R CA -0.882 55.141 56.100 -0.128 0.000 0.876 107 R CB 1.323 31.491 30.300 -0.220 0.000 1.259 107 R HN 0.053 nan 8.270 nan 0.000 0.468 108 I N 1.994 122.431 120.570 -0.221 0.000 2.418 108 I HA 0.291 4.461 4.170 -0.001 0.000 0.287 108 I C -0.182 175.789 176.117 -0.244 0.000 1.008 108 I CA -0.881 60.289 61.300 -0.215 0.000 1.104 108 I CB 1.640 39.614 38.000 -0.043 0.000 1.264 108 I HN 0.633 nan 8.210 nan 0.000 0.438 109 Y N 4.586 124.833 120.300 -0.088 0.000 2.286 109 Y HA 0.310 4.860 4.550 -0.000 0.000 0.293 109 Y C 1.223 177.089 175.900 -0.057 0.000 1.124 109 Y CA 0.458 58.517 58.100 -0.069 0.000 1.178 109 Y CB 0.118 38.525 38.460 -0.088 0.000 1.010 109 Y HN 0.644 nan 8.280 nan 0.000 0.536 110 A N -0.921 121.954 122.820 0.091 0.000 2.605 110 A HA 0.829 5.149 4.320 -0.001 0.000 0.294 110 A C -1.609 175.990 177.584 0.024 0.000 1.062 110 A CA -0.246 51.817 52.037 0.043 0.000 0.682 110 A CB 0.622 19.641 19.000 0.032 0.000 1.278 110 A HN 0.211 nan 8.150 nan 0.000 0.410 111 A N 0.725 123.559 122.820 0.024 0.000 2.530 111 A HA 0.852 5.172 4.320 -0.001 0.000 0.279 111 A C -0.516 177.088 177.584 0.033 0.000 1.109 111 A CA 0.284 52.342 52.037 0.034 0.000 0.763 111 A CB 1.094 20.116 19.000 0.038 0.000 1.257 111 A HN 2.099 nan 8.150 nan 0.000 0.424 112 T N 0.194 114.771 114.554 0.039 0.000 2.786 112 T HA 0.589 4.938 4.350 -0.001 0.000 0.316 112 T C 0.110 174.840 174.700 0.049 0.000 1.503 112 T CA 0.612 62.732 62.100 0.034 0.000 1.019 112 T CB 1.379 70.250 68.868 0.006 0.000 1.415 112 T HN 1.589 nan 8.240 nan 0.000 0.496 113 A N 2.044 124.895 122.820 0.053 0.000 2.431 113 A HA 0.416 4.735 4.320 -0.001 0.000 0.239 113 A C 0.673 178.285 177.584 0.047 0.000 1.230 113 A CA -0.147 51.929 52.037 0.066 0.000 0.928 113 A CB -0.097 18.959 19.000 0.093 0.000 1.006 113 A HN 0.661 nan 8.150 nan 0.000 0.520 114 N N 1.183 119.894 118.700 0.019 0.000 2.424 114 N HA 0.320 5.059 4.740 -0.001 0.000 0.257 114 N C -2.877 172.610 175.510 -0.038 0.000 1.250 114 N CA -1.475 51.569 53.050 -0.009 0.000 0.946 114 N CB -0.204 38.243 38.487 -0.067 0.000 1.175 114 N HN -0.025 nan 8.380 nan 0.000 0.477 115 P HA 0.075 nan 4.420 nan 0.000 0.264 115 P C -0.646 176.573 177.300 -0.134 0.000 1.193 115 P CA 0.028 63.092 63.100 -0.059 0.000 0.763 115 P CB 0.454 32.144 31.700 -0.017 0.000 0.810 116 L N 4.248 125.424 121.223 -0.077 0.000 2.385 116 L HA 0.494 4.834 4.340 -0.001 0.000 0.273 116 L C -0.845 175.987 176.870 -0.064 0.000 0.990 116 L CA -0.281 54.510 54.840 -0.082 0.000 0.821 116 L CB 1.521 43.549 42.059 -0.052 0.000 1.279 116 L HN 0.191 nan 8.230 nan 0.000 0.412 117 K N 4.191 124.546 120.400 -0.075 0.000 2.378 117 K HA 0.719 5.038 4.320 -0.001 0.000 0.252 117 K C -1.518 175.040 176.600 -0.069 0.000 0.931 117 K CA -0.922 55.330 56.287 -0.059 0.000 0.794 117 K CB 2.697 35.167 32.500 -0.049 0.000 1.181 117 K HN 0.366 nan 8.250 nan 0.000 0.425 118 V N 2.757 122.627 119.914 -0.073 0.000 2.398 118 V HA 0.236 4.356 4.120 -0.001 0.000 0.286 118 V C -0.153 175.886 176.094 -0.091 0.000 1.026 118 V CA -1.006 61.233 62.300 -0.100 0.000 0.868 118 V CB 1.648 33.393 31.823 -0.129 0.000 0.982 118 V HN 0.465 nan 8.190 nan 0.000 0.443 119 V N 6.218 126.075 119.914 -0.094 0.000 2.432 119 V HA 0.461 4.581 4.120 -0.001 0.000 0.271 119 V C 0.110 176.149 176.094 -0.092 0.000 1.046 119 V CA -0.195 62.060 62.300 -0.075 0.000 0.945 119 V CB 1.372 33.161 31.823 -0.058 0.000 0.992 119 V HN 0.763 nan 8.190 nan 0.000 0.471 120 V N 2.464 122.333 119.914 -0.074 0.000 2.914 120 V HA 1.037 5.156 4.120 -0.001 0.000 0.314 120 V C -0.122 175.942 176.094 -0.049 0.000 1.084 120 V CA -0.898 61.357 62.300 -0.075 0.000 0.963 120 V CB 1.910 33.687 31.823 -0.076 0.000 1.025 120 V HN 0.981 nan 8.190 nan 0.000 0.432 121 A N 2.382 125.176 122.820 -0.043 0.000 2.330 121 A HA 0.843 5.162 4.320 -0.001 0.000 0.327 121 A C -0.412 177.155 177.584 -0.027 0.000 1.155 121 A CA -0.573 51.446 52.037 -0.029 0.000 0.803 121 A CB 1.324 20.311 19.000 -0.021 0.000 1.208 121 A HN 1.103 nan 8.150 nan 0.000 0.477 122 E N 0.992 121.179 120.200 -0.022 0.000 2.248 122 E HA 0.551 4.900 4.350 -0.001 0.000 0.267 122 E C -1.522 175.069 176.600 -0.016 0.000 0.877 122 E CA -0.391 55.997 56.400 -0.021 0.000 0.759 122 E CB 1.508 31.195 29.700 -0.021 0.000 1.182 122 E HN 0.525 nan 8.360 nan 0.000 0.418 123 E N 3.224 123.415 120.200 -0.015 0.000 2.334 123 E HA 0.427 4.777 4.350 -0.001 0.000 0.280 123 E C -0.070 176.523 176.600 -0.013 0.000 0.899 123 E CA 0.445 56.837 56.400 -0.012 0.000 0.813 123 E CB 1.007 30.701 29.700 -0.009 0.000 1.318 123 E HN 0.804 nan 8.360 nan 0.000 0.399 124 G N 4.266 113.059 108.800 -0.012 0.000 2.583 124 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.292 124 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.292 124 G C 0.131 175.022 174.900 -0.015 0.000 1.203 124 G CA 0.326 45.419 45.100 -0.012 0.000 0.987 124 G HN 0.559 nan 8.290 nan 0.000 0.554 125 E N 1.645 121.835 120.200 -0.017 0.000 2.411 125 E HA 0.262 4.612 4.350 -0.001 0.000 0.228 125 E C 0.284 176.868 176.600 -0.026 0.000 1.169 125 E CA 0.077 56.464 56.400 -0.021 0.000 1.421 125 E CB 0.278 29.965 29.700 -0.021 0.000 1.333 125 E HN 0.440 nan 8.360 nan 0.000 0.434 126 Q N 0.511 120.296 119.800 -0.024 0.000 2.359 126 Q HA 0.532 4.871 4.340 -0.001 0.000 0.274 126 Q C -0.694 175.291 176.000 -0.025 0.000 1.074 126 Q CA -0.645 55.142 55.803 -0.026 0.000 0.810 126 Q CB 2.670 31.396 28.738 -0.021 0.000 1.342 126 Q HN 0.038 nan 8.270 nan 0.000 0.427 127 R N 0.254 120.738 120.500 -0.028 0.000 2.771 127 R HA 0.832 5.171 4.340 -0.001 0.000 0.274 127 R C -1.564 174.720 176.300 -0.027 0.000 0.987 127 R CA -0.537 55.545 56.100 -0.030 0.000 0.908 127 R CB 2.222 32.499 30.300 -0.038 0.000 1.213 127 R HN 0.629 nan 8.270 nan 0.000 0.468 128 A N 2.710 125.510 122.820 -0.033 0.000 2.393 128 A HA 0.553 4.872 4.320 -0.001 0.000 0.306 128 A C -0.696 176.843 177.584 -0.076 0.000 1.050 128 A CA -0.694 51.326 52.037 -0.029 0.000 0.724 128 A CB 0.936 19.932 19.000 -0.007 0.000 1.248 128 A HN 0.658 nan 8.150 nan 0.000 0.424 129 I N 3.511 124.003 120.570 -0.131 0.000 2.379 129 I HA 0.088 4.258 4.170 -0.001 0.000 0.290 129 I C 0.593 176.598 176.117 -0.186 0.000 1.063 129 I CA 0.031 61.161 61.300 -0.284 0.000 1.351 129 I CB 0.969 38.536 38.000 -0.722 0.000 1.410 129 I HN 0.681 nan 8.210 nan 0.000 0.505 130 L N 6.103 127.247 121.223 -0.132 0.000 2.463 130 L HA 0.381 4.721 4.340 -0.001 0.000 0.219 130 L C 0.976 177.818 176.870 -0.045 0.000 1.088 130 L CA 0.067 54.873 54.840 -0.056 0.000 0.849 130 L CB -0.144 41.892 42.059 -0.039 0.000 1.012 130 L HN 0.795 nan 8.230 nan 0.000 0.468 131 G N -0.309 108.433 108.800 -0.096 0.000 2.316 131 G HA2 0.407 4.367 3.960 -0.001 0.000 0.296 131 G HA3 0.407 4.367 3.960 -0.001 0.000 0.296 131 G C -1.587 173.264 174.900 -0.081 0.000 1.399 131 G CA -0.001 45.067 45.100 -0.052 0.000 0.833 131 G HN -0.137 nan 8.290 nan 0.000 0.565 135 G N 1.563 110.123 108.800 -0.400 0.000 2.598 135 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.244 135 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.244 135 G C -0.502 173.879 174.900 -0.864 0.000 1.302 135 G CA -0.017 44.699 45.100 -0.641 0.000 0.903 135 G HN 0.399 nan 8.290 nan 0.000 0.575 136 F N 0.433 120.386 119.950 0.006 0.000 2.557 136 F HA 0.673 5.200 4.527 -0.001 0.000 0.336 136 F C 1.342 177.143 175.800 0.001 0.000 1.058 136 F CA -0.021 57.980 58.000 0.002 0.000 0.988 136 F CB 1.216 40.216 39.000 0.000 0.000 1.275 136 F HN 0.800 nan 8.300 nan 0.000 0.488 137 T N 0.054 114.732 114.554 0.207 0.000 2.900 137 T HA 0.317 4.666 4.350 -0.001 0.000 0.307 137 T C -2.241 172.514 174.700 0.092 0.000 1.065 137 T CA -1.227 60.938 62.100 0.108 0.000 1.105 137 T CB 0.154 69.073 68.868 0.084 0.000 0.979 137 T HN 0.372 nan 8.240 nan 0.000 0.544 138 P HA 0.272 nan 4.420 nan 0.000 0.275 138 P C -0.005 177.311 177.300 0.027 0.000 1.228 138 P CA -0.548 62.576 63.100 0.040 0.000 0.786 138 P CB 0.913 32.630 31.700 0.028 0.000 0.927 139 L N 0.534 121.766 121.223 0.015 0.000 2.693 139 L HA 0.404 4.744 4.340 -0.001 0.000 0.235 139 L C 1.200 178.067 176.870 -0.006 0.000 1.127 139 L CA 0.274 55.114 54.840 0.000 0.000 0.914 139 L CB 0.158 42.210 42.059 -0.012 0.000 1.193 139 L HN 0.712 nan 8.230 nan 0.000 0.502 140 G N -0.670 108.129 108.800 -0.002 0.000 2.323 140 G HA2 0.322 4.282 3.960 -0.001 0.000 0.291 140 G HA3 0.322 4.282 3.960 -0.001 0.000 0.291 140 G C -1.899 173.001 174.900 -0.001 0.000 1.278 140 G CA -0.572 44.525 45.100 -0.004 0.000 0.860 140 G HN -0.323 nan 8.290 nan 0.000 0.504 141 V N 1.130 121.043 119.914 -0.001 0.000 2.555 141 V HA 0.516 4.636 4.120 -0.001 0.000 0.302 141 V C 0.443 176.539 176.094 0.003 0.000 1.038 141 V CA -0.663 61.640 62.300 0.004 0.000 0.887 141 V CB 1.452 33.279 31.823 0.006 0.000 0.991 141 V HN 1.032 nan 8.190 nan 0.000 0.434 142 E N 2.706 122.912 120.200 0.010 0.000 2.413 142 E HA 0.175 4.525 4.350 -0.001 0.000 0.263 142 E C -0.837 175.772 176.600 0.016 0.000 1.015 142 E CA -0.443 55.965 56.400 0.013 0.000 0.916 142 E CB 0.679 30.400 29.700 0.035 0.000 0.947 142 E HN 0.779 nan 8.360 nan 0.000 0.440 143 D N 1.815 122.223 120.400 0.013 0.000 2.549 143 D HA 0.026 4.666 4.640 -0.001 0.000 0.270 143 D C 0.678 176.996 176.300 0.029 0.000 1.181 143 D CA -0.693 53.316 54.000 0.016 0.000 1.070 143 D CB 0.487 41.292 40.800 0.008 0.000 1.154 143 D HN 0.546 nan 8.370 nan 0.000 0.602 144 E N -0.359 119.859 120.200 0.029 0.000 2.153 144 E HA -0.092 4.258 4.350 -0.001 0.000 0.194 144 E C 1.856 178.488 176.600 0.053 0.000 0.988 144 E CA 1.632 58.054 56.400 0.038 0.000 0.811 144 E CB -0.651 29.067 29.700 0.029 0.000 0.746 144 E HN 0.500 nan 8.360 nan 0.000 0.466 145 A N 0.753 123.602 122.820 0.049 0.000 1.933 145 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 145 A C 2.063 179.714 177.584 0.112 0.000 1.175 145 A CA 1.528 53.605 52.037 0.067 0.000 0.628 145 A CB -0.466 18.559 19.000 0.043 0.000 0.814 145 A HN 0.164 nan 8.150 nan 0.000 0.444 146 E N -0.165 120.088 120.200 0.088 0.000 2.152 146 E HA -0.072 4.278 4.350 -0.001 0.000 0.192 146 E C 2.167 178.894 176.600 0.211 0.000 0.983 146 E CA 1.001 57.479 56.400 0.129 0.000 0.818 146 E CB -0.336 29.387 29.700 0.040 0.000 0.758 146 E HN 0.393 nan 8.360 nan 0.000 0.467 147 V N 1.314 121.308 119.914 0.134 0.000 2.307 147 V HA -0.226 3.894 4.120 -0.001 0.000 0.245 147 V C 2.433 178.598 176.094 0.117 0.000 1.045 147 V CA 1.743 64.112 62.300 0.114 0.000 1.024 147 V CB -0.792 31.072 31.823 0.068 0.000 0.651 147 V HN 0.233 nan 8.190 nan 0.000 0.449 148 A N -0.979 121.910 122.820 0.114 0.000 1.933 148 A HA -0.286 4.033 4.320 -0.001 0.000 0.218 148 A C 1.950 179.600 177.584 0.110 0.000 1.175 148 A CA 1.978 54.069 52.037 0.089 0.000 0.628 148 A CB -0.888 18.161 19.000 0.082 0.000 0.814 148 A HN 0.753 nan 8.150 nan 0.000 0.444 149 W N 1.707 123.010 121.300 0.005 0.000 2.354 149 W HA -0.272 4.388 4.660 -0.001 0.000 0.315 149 W C 2.540 179.063 176.519 0.007 0.000 1.206 149 W CA 2.437 59.785 57.345 0.006 0.000 1.290 149 W CB -0.173 29.291 29.460 0.005 0.000 1.152 149 W HN 0.421 nan 8.180 nan 0.000 0.489 150 R N 0.344 120.938 120.500 0.157 0.000 2.148 150 R HA -0.055 4.285 4.340 -0.001 0.000 0.227 150 R C 1.935 178.125 176.300 -0.184 0.000 1.103 150 R CA 1.607 57.635 56.100 -0.119 0.000 0.983 150 R CB -0.715 29.684 30.300 0.164 0.000 0.874 150 R HN 0.171 nan 8.270 nan 0.000 0.451 151 K N 0.802 121.148 120.400 -0.090 0.000 2.031 151 K HA -0.141 4.179 4.320 -0.001 0.000 0.205 151 K C 1.667 178.187 176.600 -0.133 0.000 1.049 151 K CA 1.717 57.956 56.287 -0.080 0.000 0.939 151 K CB -0.210 32.272 32.500 -0.030 0.000 0.717 151 K HN 0.165 nan 8.250 nan 0.000 0.438 152 D N 1.019 121.317 120.400 -0.171 0.000 2.123 152 D HA -0.186 4.454 4.640 -0.001 0.000 0.196 152 D C 1.836 177.979 176.300 -0.261 0.000 0.992 152 D CA 0.701 54.589 54.000 -0.186 0.000 0.833 152 D CB 0.026 40.720 40.800 -0.177 0.000 0.954 152 D HN -0.014 nan 8.370 nan 0.000 0.455 153 L N 0.275 121.225 121.223 -0.455 0.000 2.013 153 L HA -0.134 4.206 4.340 -0.001 0.000 0.212 153 L C 2.098 178.831 176.870 -0.228 0.000 1.073 153 L CA 1.660 56.222 54.840 -0.463 0.000 0.753 153 L CB -0.605 40.982 42.059 -0.786 0.000 0.890 153 L HN 0.214 nan 8.230 nan 0.000 0.432 154 L N -1.241 119.881 121.223 -0.168 0.000 2.141 154 L HA -0.176 4.163 4.340 -0.001 0.000 0.209 154 L C 2.673 179.530 176.870 -0.021 0.000 1.094 154 L CA 0.913 55.733 54.840 -0.032 0.000 0.763 154 L CB -0.444 41.605 42.059 -0.017 0.000 0.908 154 L HN 0.212 nan 8.230 nan 0.000 0.437 155 R N -0.124 120.335 120.500 -0.067 0.000 2.090 155 R HA -0.035 4.305 4.340 -0.001 0.000 0.228 155 R C 2.376 178.630 176.300 -0.076 0.000 1.110 155 R CA 0.953 57.017 56.100 -0.060 0.000 0.973 155 R CB -0.214 30.051 30.300 -0.060 0.000 0.869 155 R HN 0.237 nan 8.270 nan 0.000 0.440 156 R N 0.044 120.487 120.500 -0.094 0.000 2.115 156 R HA -0.005 4.335 4.340 -0.001 0.000 0.230 156 R C 1.899 178.143 176.300 -0.094 0.000 1.111 156 R CA 1.010 57.056 56.100 -0.090 0.000 0.976 156 R CB -0.282 29.957 30.300 -0.101 0.000 0.870 156 R HN 0.230 nan 8.270 nan 0.000 0.445 157 L N -0.431 120.736 121.223 -0.093 0.000 2.395 157 L HA 0.087 4.426 4.340 -0.001 0.000 0.218 157 L C 1.228 177.932 176.870 -0.278 0.000 1.130 157 L CA 0.712 55.477 54.840 -0.126 0.000 0.826 157 L CB -0.111 41.953 42.059 0.008 0.000 0.941 157 L HN 0.485 nan 8.230 nan 0.000 0.451 158 G N -1.195 107.482 108.800 -0.205 0.000 2.141 158 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.242 158 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.242 158 G C 0.437 175.175 174.900 -0.270 0.000 0.982 158 G CA 0.172 45.133 45.100 -0.231 0.000 0.662 158 G HN 0.379 nan 8.290 nan 0.000 0.527 159 Y N 0.060 120.324 120.300 -0.059 0.000 2.490 159 Y HA 0.284 4.833 4.550 -0.001 0.000 0.285 159 Y C 1.592 177.465 175.900 -0.046 0.000 1.117 159 Y CA 0.956 59.024 58.100 -0.053 0.000 1.262 159 Y CB 0.389 38.808 38.460 -0.069 0.000 1.043 159 Y HN 0.031 nan 8.280 nan 0.000 0.553 160 K N 0.334 120.779 120.400 0.075 0.000 2.435 160 K HA 0.503 4.822 4.320 -0.001 0.000 0.251 160 K C -1.017 175.581 176.600 -0.003 0.000 0.954 160 K CA -0.533 55.773 56.287 0.032 0.000 0.820 160 K CB 2.585 35.097 32.500 0.020 0.000 1.292 160 K HN -0.016 nan 8.250 nan 0.000 0.436 161 L N 0.000 121.220 121.223 -0.006 0.000 2.949 161 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 161 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 161 L CB 0.000 42.051 42.059 -0.012 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502