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 3l8n_1_A DATA FIRST_RESID 6 DATA SEQUENCE IKQQKEIIEH GIELFNKKPK RGIQFLQEQG XLGTSVEDIA QFLHQEERLD DATA SEQUENCE STQVGDFLGD SARFNKEVXY AYVDQLXXXE KEFVSALRTF LEGFRLPGEA DATA SEQUENCE QKIDRLXEKF AARYIECXXX XXLFASADTA YVLAYSIIXL TTDLXXPQVK DATA SEQUENCE NKXTKEQYIK XNRGINDSKD LPEEYLSSIY EEIEGKKIA 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.117 176.117 0.000 0.000 1.063 6 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 6 I CB 0.000 38.000 38.000 0.001 0.000 1.214 7 K N -0.063 120.337 120.400 0.001 0.000 2.262 7 K HA 0.357 4.686 4.320 0.015 0.000 0.200 7 K C 1.342 177.944 176.600 0.002 0.000 1.049 7 K CA 1.621 57.909 56.287 0.001 0.000 0.979 7 K CB -0.744 31.757 32.500 0.002 0.000 0.773 7 K HN 1.624 nan 8.250 nan 0.000 0.474 8 Q N -1.207 118.595 119.800 0.003 0.000 3.055 8 Q HA 0.417 4.765 4.340 0.015 0.000 0.190 8 Q C 0.220 176.222 176.000 0.004 0.000 1.173 8 Q CA 0.681 56.487 55.803 0.004 0.000 1.266 8 Q CB -0.082 28.659 28.738 0.004 0.000 1.338 8 Q HN 0.461 nan 8.270 nan 0.000 0.707 9 Q N -1.823 117.981 119.800 0.006 0.000 2.759 9 Q HA 0.510 4.859 4.340 0.015 0.000 0.225 9 Q C -0.266 175.740 176.000 0.010 0.000 0.823 9 Q CA -0.240 55.567 55.803 0.006 0.000 0.828 9 Q CB 0.202 28.945 28.738 0.008 0.000 1.425 9 Q HN 0.831 nan 8.270 nan 0.000 0.449 10 K N -0.108 120.296 120.400 0.008 0.000 2.520 10 K HA 0.634 4.963 4.320 0.015 0.000 0.205 10 K C 0.634 177.242 176.600 0.013 0.000 1.035 10 K CA 0.823 57.117 56.287 0.011 0.000 1.188 10 K CB -0.518 nan 32.500 nan 0.000 0.894 10 K HN 1.383 nan 8.250 nan 0.000 0.497 11 E N 0.686 120.893 120.200 0.012 0.000 2.384 11 E HA 0.434 4.793 4.350 0.015 0.000 0.266 11 E C 1.027 177.647 176.600 0.034 0.000 1.012 11 E CA 0.060 56.465 56.400 0.009 0.000 0.901 11 E CB -0.225 29.476 29.700 0.001 0.000 0.967 11 E HN 0.437 nan 8.360 nan 0.000 0.435 12 I N 2.003 122.599 120.570 0.043 0.000 2.062 12 I HA -0.037 4.142 4.170 0.015 0.000 0.216 12 I C 2.984 179.179 176.117 0.130 0.000 1.036 12 I CA 2.116 63.487 61.300 0.118 0.000 1.339 12 I CB -1.279 36.842 38.000 0.202 0.000 1.093 12 I HN 1.305 nan 8.210 nan 0.000 0.389 13 I N -0.422 120.229 120.570 0.135 0.000 6.045 13 I HA -0.340 3.838 4.170 0.015 0.000 0.133 13 I C 1.503 177.720 176.117 0.166 0.000 1.812 13 I CA 2.250 63.627 61.300 0.128 0.000 2.105 13 I CB -2.748 35.297 38.000 0.075 0.000 3.414 13 I HN 0.731 nan 8.210 nan 0.000 0.192 14 E N -2.352 117.972 120.200 0.207 0.000 2.617 14 E HA 0.072 4.430 4.350 0.015 0.000 0.208 14 E C 1.535 178.245 176.600 0.183 0.000 0.888 14 E CA 0.556 57.055 56.400 0.166 0.000 1.485 14 E CB 0.156 29.933 29.700 0.128 0.000 1.482 14 E HN 0.937 nan 8.360 nan 0.000 0.813 15 H N -0.200 118.971 119.070 0.168 0.000 2.436 15 H HA 0.130 4.695 4.556 0.016 0.000 0.294 15 H C 1.764 177.156 175.328 0.107 0.000 1.048 15 H CA 2.120 58.235 56.048 0.111 0.000 1.353 15 H CB 0.015 29.859 29.762 0.137 0.000 1.414 15 H HN 0.209 nan 8.280 nan 0.000 0.536 16 G N 0.691 109.678 108.800 0.312 0.000 2.443 16 G HA2 -0.140 3.828 3.960 0.015 0.000 0.219 16 G HA3 -0.140 3.828 3.960 0.015 0.000 0.219 16 G C 1.378 176.398 174.900 0.198 0.000 1.131 16 G CA 0.786 46.085 45.100 0.332 0.000 0.775 16 G HN 0.341 nan 8.290 nan 0.000 0.547 17 I N 1.584 122.255 120.570 0.168 0.000 2.286 17 I HA 0.010 4.189 4.170 0.015 0.000 0.245 17 I C 3.099 179.276 176.117 0.100 0.000 1.104 17 I CA 1.504 62.894 61.300 0.149 0.000 1.397 17 I CB -1.521 36.544 38.000 0.108 0.000 1.072 17 I HN 0.418 nan 8.210 nan 0.000 0.417 18 E N 1.324 121.529 120.200 0.008 0.000 2.153 18 E HA -0.138 4.221 4.350 0.015 0.000 0.194 18 E C 2.255 178.808 176.600 -0.078 0.000 0.988 18 E CA 1.025 57.399 56.400 -0.043 0.000 0.811 18 E CB -0.829 28.817 29.700 -0.091 0.000 0.746 18 E HN 0.526 nan 8.360 nan 0.000 0.466 19 L N -1.672 119.465 121.223 -0.143 0.000 2.179 19 L HA 0.094 4.443 4.340 0.015 0.000 0.208 19 L C 2.538 179.416 176.870 0.012 0.000 1.096 19 L CA 1.009 55.767 54.840 -0.137 0.000 0.779 19 L CB -0.090 41.820 42.059 -0.248 0.000 0.922 19 L HN 0.428 nan 8.230 nan 0.000 0.443 20 F N 1.023 120.956 119.950 -0.027 0.000 2.206 20 F HA -0.153 4.382 4.527 0.013 0.000 0.298 20 F C 2.031 177.835 175.800 0.007 0.000 1.090 20 F CA 1.294 59.305 58.000 0.019 0.000 1.323 20 F CB -0.061 38.980 39.000 0.068 0.000 1.028 20 F HN 0.093 nan 8.300 nan 0.000 0.492 21 N N 0.297 119.107 118.700 0.183 0.000 2.550 21 N HA -0.037 4.712 4.740 0.015 0.000 0.186 21 N C 1.665 177.176 175.510 0.001 0.000 1.110 21 N CA 1.343 54.450 53.050 0.095 0.000 0.912 21 N CB -0.169 38.373 38.487 0.091 0.000 0.968 21 N HN 0.464 nan 8.380 nan 0.000 0.448 22 K N -0.286 120.094 120.400 -0.034 0.000 2.306 22 K HA 0.396 4.724 4.320 0.015 0.000 0.200 22 K C 0.821 177.373 176.600 -0.080 0.000 1.083 22 K CA 1.178 57.434 56.287 -0.051 0.000 0.959 22 K CB -0.232 nan 32.500 nan 0.000 0.994 22 K HN 0.225 nan 8.250 nan 0.000 0.492 23 K N 1.478 121.811 120.400 -0.112 0.000 2.690 23 K HA 0.569 4.898 4.320 0.015 0.000 0.243 23 K C -2.720 173.734 176.600 -0.243 0.000 0.982 23 K CA -0.969 55.237 56.287 -0.134 0.000 0.955 23 K CB 1.349 nan 32.500 nan 0.000 1.185 23 K HN 0.022 nan 8.250 nan 0.000 0.467 24 P HA -0.224 nan 4.420 nan 0.000 0.216 24 P C 1.273 178.433 177.300 -0.234 0.000 1.150 24 P CA 1.244 63.835 63.100 -0.847 0.000 0.843 24 P CB 0.408 31.761 31.700 -0.579 0.000 0.787 25 K N -0.419 119.975 120.400 -0.010 0.000 2.148 25 K HA -0.129 4.199 4.320 0.015 0.000 0.204 25 K C 2.325 178.986 176.600 0.102 0.000 1.050 25 K CA 1.418 57.778 56.287 0.121 0.000 0.942 25 K CB -0.052 32.499 32.500 0.085 0.000 0.724 25 K HN -0.086 nan 8.250 nan 0.000 0.446 26 R N 0.229 120.757 120.500 0.046 0.000 2.127 26 R HA 0.075 4.424 4.340 0.015 0.000 0.217 26 R C 2.274 178.648 176.300 0.123 0.000 1.074 26 R CA 1.217 57.355 56.100 0.063 0.000 0.991 26 R CB -1.469 28.837 30.300 0.009 0.000 0.895 26 R HN 0.446 nan 8.270 nan 0.000 0.450 27 G N 0.747 109.628 108.800 0.134 0.000 2.402 27 G HA2 0.114 4.083 3.960 0.015 0.000 0.216 27 G HA3 0.114 4.083 3.960 0.015 0.000 0.216 27 G C 1.668 176.785 174.900 0.362 0.000 1.162 27 G CA 1.426 46.702 45.100 0.293 0.000 0.777 27 G HN 0.869 nan 8.290 nan 0.000 0.539 28 I N 0.062 120.862 120.570 0.383 0.000 3.646 28 I HA 0.390 4.569 4.170 0.015 0.000 0.301 28 I C 1.994 178.202 176.117 0.152 0.000 1.276 28 I CA 1.623 63.064 61.300 0.236 0.000 1.254 28 I CB -0.502 37.697 38.000 0.333 0.000 1.020 28 I HN 0.459 nan 8.210 nan 0.000 0.473 29 Q N -1.367 118.535 119.800 0.170 0.000 2.431 29 Q HA 0.060 4.409 4.340 0.015 0.000 0.244 29 Q C 1.965 178.046 176.000 0.135 0.000 0.880 29 Q CA 0.426 56.304 55.803 0.125 0.000 0.954 29 Q CB 0.207 29.016 28.738 0.118 0.000 1.105 29 Q HN 0.706 nan 8.270 nan 0.000 0.558 30 F N 1.481 121.451 119.950 0.035 0.000 2.134 30 F HA -0.113 4.423 4.527 0.014 0.000 0.299 30 F C 1.500 177.309 175.800 0.015 0.000 1.097 30 F CA 1.338 59.361 58.000 0.039 0.000 1.264 30 F CB -0.120 38.922 39.000 0.070 0.000 1.001 30 F HN 0.047 nan 8.300 nan 0.000 0.479 31 L N -0.103 121.071 121.223 -0.081 0.000 2.093 31 L HA -0.200 4.148 4.340 0.015 0.000 0.208 31 L C 2.346 179.083 176.870 -0.221 0.000 1.085 31 L CA 1.359 56.051 54.840 -0.246 0.000 0.755 31 L CB -0.773 41.155 42.059 -0.219 0.000 0.904 31 L HN 0.214 nan 8.230 nan 0.000 0.435 32 Q N -0.411 119.311 119.800 -0.129 0.000 2.389 32 Q HA -0.105 4.244 4.340 0.015 0.000 0.204 32 Q C 2.383 178.329 176.000 -0.090 0.000 0.944 32 Q CA 1.062 56.810 55.803 -0.092 0.000 0.908 32 Q CB 0.049 28.765 28.738 -0.036 0.000 1.002 32 Q HN 0.660 nan 8.270 nan 0.000 0.493 33 E N 0.974 121.108 120.200 -0.111 0.000 2.051 33 E HA -0.168 4.190 4.350 0.015 0.000 0.189 33 E C 1.691 178.209 176.600 -0.138 0.000 0.979 33 E CA 1.015 57.360 56.400 -0.092 0.000 0.803 33 E CB -0.280 nan 29.700 nan 0.000 0.761 33 E HN 0.166 nan 8.360 nan 0.000 0.451 34 Q N -1.066 118.581 119.800 -0.254 0.000 2.432 34 Q HA 0.369 4.718 4.340 0.015 0.000 0.205 34 Q C 0.994 176.898 176.000 -0.161 0.000 0.945 34 Q CA 0.870 56.536 55.803 -0.229 0.000 0.924 34 Q CB 0.669 29.192 28.738 -0.359 0.000 1.016 34 Q HN 0.818 nan 8.270 nan 0.000 0.503 38 G N 1.288 110.059 108.800 -0.048 0.000 2.599 38 G HA2 0.430 4.399 3.960 0.015 0.000 0.264 38 G HA3 0.430 4.399 3.960 0.015 0.000 0.264 38 G C 0.188 175.101 174.900 0.022 0.000 1.200 38 G CA 0.440 45.535 45.100 -0.008 0.000 0.896 38 G HN 0.814 nan 8.290 nan 0.000 0.536 39 T N -0.790 113.787 114.554 0.039 0.000 5.471 39 T HA 0.289 4.648 4.350 0.015 0.000 0.311 39 T C 1.944 176.715 174.700 0.118 0.000 0.900 39 T CA 1.870 64.014 62.100 0.074 0.000 1.367 39 T CB -0.698 68.200 68.868 0.050 0.000 1.584 39 T HN 2.074 nan 8.240 nan 0.000 0.338 40 S N -0.701 115.073 115.700 0.124 0.000 2.970 40 S HA -0.271 4.208 4.470 0.015 0.000 0.626 40 S C 1.189 175.904 174.600 0.192 0.000 3.107 40 S CA 2.625 60.910 58.200 0.141 0.000 3.861 40 S CB -1.746 61.510 63.200 0.094 0.000 0.359 40 S HN 1.720 nan 8.310 nan 0.000 1.476 41 V N -3.258 116.742 119.914 0.142 0.000 3.480 41 V HA 0.690 4.819 4.120 0.015 0.000 0.263 41 V C 2.534 178.695 176.094 0.110 0.000 1.442 41 V CA 0.983 63.358 62.300 0.126 0.000 1.053 41 V CB -0.944 30.928 31.823 0.083 0.000 0.846 41 V HN 1.247 nan 8.190 nan 0.000 0.440 42 E N 1.254 121.509 120.200 0.092 0.000 2.274 42 E HA -0.168 4.191 4.350 0.015 0.000 0.194 42 E C 1.605 178.260 176.600 0.092 0.000 0.996 42 E CA 1.510 57.957 56.400 0.079 0.000 0.840 42 E CB -0.596 nan 29.700 nan 0.000 0.772 42 E HN 0.747 nan 8.360 nan 0.000 0.491 43 D N 0.080 120.540 120.400 0.099 0.000 2.110 43 D HA 0.020 4.669 4.640 0.015 0.000 0.202 43 D C 2.124 178.506 176.300 0.136 0.000 0.975 43 D CA 0.945 55.003 54.000 0.096 0.000 0.839 43 D CB -0.058 40.783 40.800 0.068 0.000 0.996 43 D HN 0.496 nan 8.370 nan 0.000 0.464 44 I N 1.425 122.088 120.570 0.154 0.000 2.315 44 I HA -0.176 4.003 4.170 0.015 0.000 0.248 44 I C 2.453 178.724 176.117 0.257 0.000 1.117 44 I CA 0.807 62.227 61.300 0.200 0.000 1.404 44 I CB -0.194 37.946 38.000 0.233 0.000 1.071 44 I HN -0.105 nan 8.210 nan 0.000 0.419 45 A N 0.289 123.244 122.820 0.226 0.000 2.014 45 A HA -0.115 4.213 4.320 0.015 0.000 0.218 45 A C 2.291 180.002 177.584 0.211 0.000 1.163 45 A CA 1.530 53.723 52.037 0.260 0.000 0.652 45 A CB -0.772 nan 19.000 nan 0.000 0.808 45 A HN 0.492 nan 8.150 nan 0.000 0.449 46 Q N -1.718 118.186 119.800 0.175 0.000 2.322 46 Q HA 0.402 4.751 4.340 0.015 0.000 0.203 46 Q C 1.256 177.377 176.000 0.202 0.000 0.923 46 Q CA 0.697 56.587 55.803 0.146 0.000 0.949 46 Q CB -0.963 nan 28.738 nan 0.000 1.039 46 Q HN 0.826 nan 8.270 nan 0.000 0.496 47 F N -1.017 118.965 119.950 0.053 0.000 2.557 47 F HA 0.286 4.822 4.527 0.015 0.000 0.278 47 F C 1.564 177.352 175.800 -0.019 0.000 1.051 47 F CA 0.184 58.176 58.000 -0.013 0.000 1.357 47 F CB 0.529 39.487 39.000 -0.070 0.000 1.104 47 F HN 0.149 nan 8.300 nan 0.000 0.654 48 L N -0.298 120.913 121.223 -0.021 0.000 2.141 48 L HA -0.127 4.222 4.340 0.015 0.000 0.209 48 L C 2.102 179.083 176.870 0.185 0.000 1.094 48 L CA 1.491 56.304 54.840 -0.046 0.000 0.763 48 L CB -0.903 41.284 42.059 0.213 0.000 0.908 48 L HN 0.197 nan 8.230 nan 0.000 0.437 49 H N -0.237 118.903 119.070 0.116 0.000 2.482 49 H HA -0.009 4.555 4.556 0.013 0.000 0.286 49 H C 2.335 177.606 175.328 -0.095 0.000 1.017 49 H CA 1.568 57.580 56.048 -0.059 0.000 1.322 49 H CB 0.270 29.837 29.762 -0.326 0.000 1.426 49 H HN 0.320 nan 8.280 nan 0.000 0.546 50 Q N 0.537 120.317 119.800 -0.033 0.000 2.063 50 Q HA 0.131 4.480 4.340 0.015 0.000 0.194 50 Q C 1.197 177.103 176.000 -0.157 0.000 0.974 50 Q CA 0.926 56.682 55.803 -0.079 0.000 0.827 50 Q CB -0.276 28.459 28.738 -0.005 0.000 0.902 50 Q HN 0.310 nan 8.270 nan 0.000 0.462 51 E N 2.484 122.521 120.200 -0.271 0.000 1.774 51 E HA 0.096 4.455 4.350 0.015 0.000 0.265 51 E C -0.897 175.512 176.600 -0.317 0.000 1.207 51 E CA -0.063 56.148 56.400 -0.315 0.000 1.054 51 E CB -0.119 29.285 29.700 -0.492 0.000 1.074 51 E HN 0.684 nan 8.360 nan 0.000 0.433 52 E N 2.764 122.846 120.200 -0.195 0.000 1.892 52 E HA 0.131 4.490 4.350 0.015 0.000 0.271 52 E C 0.600 177.129 176.600 -0.118 0.000 1.146 52 E CA -0.134 56.172 56.400 -0.158 0.000 1.096 52 E CB 0.518 30.140 29.700 -0.129 0.000 1.155 52 E HN 0.222 nan 8.360 nan 0.000 0.458 53 R N 1.572 121.995 120.500 -0.129 0.000 2.526 53 R HA 0.272 4.620 4.340 0.015 0.000 0.346 53 R C -0.546 175.715 176.300 -0.064 0.000 0.926 53 R CA -0.240 55.814 56.100 -0.078 0.000 1.147 53 R CB 0.519 30.785 30.300 -0.057 0.000 1.629 53 R HN 0.399 nan 8.270 nan 0.000 0.516 54 L N 1.773 122.934 121.223 -0.103 0.000 2.350 54 L HA 0.258 4.606 4.340 0.015 0.000 0.275 54 L C -0.036 176.838 176.870 0.007 0.000 1.099 54 L CA -0.655 54.152 54.840 -0.056 0.000 0.808 54 L CB 0.938 42.891 42.059 -0.177 0.000 1.149 54 L HN 0.048 nan 8.230 nan 0.000 0.442 55 D N 0.774 121.213 120.400 0.064 0.000 2.533 55 D HA -0.075 4.574 4.640 0.015 0.000 0.236 55 D C 1.169 177.511 176.300 0.071 0.000 1.137 55 D CA 0.357 54.392 54.000 0.059 0.000 0.867 55 D CB 1.056 41.895 40.800 0.066 0.000 1.170 55 D HN 0.569 nan 8.370 nan 0.000 0.474 56 S N 1.371 117.101 115.700 0.049 0.000 2.453 56 S HA -0.131 4.347 4.470 0.015 0.000 0.231 56 S C 1.665 176.323 174.600 0.098 0.000 1.005 56 S CA 1.030 59.272 58.200 0.070 0.000 0.949 56 S CB -0.140 63.077 63.200 0.029 0.000 0.774 56 S HN 0.525 nan 8.310 nan 0.000 0.510 57 T N 1.834 116.429 114.554 0.068 0.000 2.937 57 T HA 0.075 4.434 4.350 0.015 0.000 0.260 57 T C 1.786 176.522 174.700 0.059 0.000 1.051 57 T CA 0.815 62.950 62.100 0.058 0.000 1.141 57 T CB -0.191 68.697 68.868 0.034 0.000 0.879 57 T HN 0.306 nan 8.240 nan 0.000 0.459 58 Q N 0.606 120.452 119.800 0.077 0.000 2.378 58 Q HA 0.116 4.464 4.340 0.015 0.000 0.205 58 Q C 2.298 178.396 176.000 0.164 0.000 0.954 58 Q CA 0.570 56.423 55.803 0.084 0.000 0.901 58 Q CB -0.146 28.648 28.738 0.095 0.000 0.981 58 Q HN 0.401 nan 8.270 nan 0.000 0.483 59 V N -0.687 119.331 119.914 0.172 0.000 2.825 59 V HA 0.032 4.161 4.120 0.015 0.000 0.246 59 V C 2.084 178.156 176.094 -0.035 0.000 1.068 59 V CA 1.493 63.883 62.300 0.150 0.000 1.088 59 V CB -0.238 31.642 31.823 0.095 0.000 0.733 59 V HN 0.319 nan 8.190 nan 0.000 0.468 60 G N -0.528 108.248 108.800 -0.041 0.000 2.511 60 G HA2 -0.155 3.814 3.960 0.015 0.000 0.217 60 G HA3 -0.155 3.814 3.960 0.015 0.000 0.217 60 G C 1.055 175.826 174.900 -0.215 0.000 1.133 60 G CA 0.653 45.589 45.100 -0.275 0.000 0.792 60 G HN 0.472 nan 8.290 nan 0.000 0.539 61 D N -0.792 119.572 120.400 -0.060 0.000 2.271 61 D HA 0.063 4.712 4.640 0.015 0.000 0.206 61 D C 1.665 177.943 176.300 -0.036 0.000 0.967 61 D CA -0.198 53.775 54.000 -0.047 0.000 0.867 61 D CB -0.037 40.754 40.800 -0.014 0.000 0.960 61 D HN 0.238 nan 8.370 nan 0.000 0.509 62 F N 1.685 121.550 119.950 -0.142 0.000 2.000 62 F HA -0.147 4.387 4.527 0.013 0.000 0.295 62 F C 1.773 177.477 175.800 -0.161 0.000 1.159 62 F CA 1.257 59.189 58.000 -0.113 0.000 1.171 62 F CB -0.509 38.486 39.000 -0.008 0.000 0.971 62 F HN -0.079 nan 8.300 nan 0.000 0.479 63 L N -0.127 121.050 121.223 -0.076 0.000 2.551 63 L HA 0.124 4.473 4.340 0.015 0.000 0.230 63 L C 1.619 178.337 176.870 -0.253 0.000 1.163 63 L CA 1.443 56.138 54.840 -0.242 0.000 0.826 63 L CB -1.854 39.998 42.059 -0.345 0.000 0.943 63 L HN 0.243 nan 8.230 nan 0.000 0.452 64 G N -0.648 108.011 108.800 -0.236 0.000 4.486 64 G HA2 0.263 4.231 3.960 0.015 0.000 0.306 64 G HA3 0.263 4.231 3.960 0.015 0.000 0.306 64 G C -0.914 173.906 174.900 -0.134 0.000 1.331 64 G CA -0.213 44.794 45.100 -0.156 0.000 1.113 64 G HN 0.260 nan 8.290 nan 0.000 0.594 65 D N -0.372 119.917 120.400 -0.186 0.000 2.198 65 D HA 0.365 5.014 4.640 0.015 0.000 0.247 65 D C 1.664 177.890 176.300 -0.124 0.000 1.010 65 D CA -0.394 53.508 54.000 -0.165 0.000 0.880 65 D CB 1.711 42.361 40.800 -0.250 0.000 1.209 65 D HN 0.011 nan 8.370 nan 0.000 0.451 66 S N 1.154 116.807 115.700 -0.078 0.000 2.607 66 S HA 0.199 4.678 4.470 0.015 0.000 0.224 66 S C 0.810 175.385 174.600 -0.042 0.000 0.969 66 S CA -0.294 57.878 58.200 -0.047 0.000 0.927 66 S CB -0.288 62.896 63.200 -0.026 0.000 0.772 66 S HN 0.528 nan 8.310 nan 0.000 0.533 67 A N 1.082 123.865 122.820 -0.061 0.000 2.425 67 A HA 0.651 4.980 4.320 0.015 0.000 0.249 67 A C 1.531 179.108 177.584 -0.011 0.000 1.084 67 A CA -0.020 52.006 52.037 -0.018 0.000 0.781 67 A CB 0.061 19.066 19.000 0.007 0.000 1.019 67 A HN 0.635 nan 8.150 nan 0.000 0.490 68 R N 1.132 121.654 120.500 0.035 0.000 2.235 68 R HA -0.015 4.334 4.340 0.015 0.000 0.213 68 R C 1.449 177.793 176.300 0.072 0.000 1.059 68 R CA 1.858 57.981 56.100 0.039 0.000 0.997 68 R CB -1.142 29.187 30.300 0.049 0.000 0.884 68 R HN 1.122 nan 8.270 nan 0.000 0.462 69 F N 0.050 119.980 119.950 -0.033 0.000 2.569 69 F HA 0.228 4.764 4.527 0.016 0.000 0.295 69 F C 1.583 177.358 175.800 -0.041 0.000 1.115 69 F CA 0.856 58.845 58.000 -0.019 0.000 1.450 69 F CB 0.073 39.067 39.000 -0.010 0.000 1.107 69 F HN 0.270 nan 8.300 nan 0.000 0.563 70 N N -0.327 118.134 118.700 -0.399 0.000 2.409 70 N HA -0.026 4.723 4.740 0.015 0.000 0.174 70 N C 1.615 176.912 175.510 -0.355 0.000 1.037 70 N CA 0.230 52.935 53.050 -0.573 0.000 0.898 70 N CB 0.110 38.299 38.487 -0.495 0.000 1.010 70 N HN 0.157 nan 8.380 nan 0.000 0.445 71 K N 0.446 120.726 120.400 -0.200 0.000 2.217 71 K HA -0.023 4.306 4.320 0.015 0.000 0.202 71 K C 1.331 177.882 176.600 -0.083 0.000 1.051 71 K CA 0.727 56.949 56.287 -0.108 0.000 0.952 71 K CB 0.196 32.664 32.500 -0.053 0.000 0.736 71 K HN 0.193 nan 8.250 nan 0.000 0.453 72 E N 0.775 120.909 120.200 -0.109 0.000 2.112 72 E HA -0.054 4.305 4.350 0.015 0.000 0.190 72 E C 1.413 177.963 176.600 -0.083 0.000 0.979 72 E CA 0.702 57.062 56.400 -0.066 0.000 0.814 72 E CB -0.302 29.376 29.700 -0.036 0.000 0.762 72 E HN 0.227 nan 8.360 nan 0.000 0.460 76 A N -0.546 122.329 122.820 0.092 0.000 2.066 76 A HA 0.057 4.385 4.320 0.015 0.000 0.218 76 A C 1.808 179.437 177.584 0.075 0.000 1.157 76 A CA 1.737 53.819 52.037 0.074 0.000 0.670 76 A CB -0.883 18.163 19.000 0.076 0.000 0.804 76 A HN 1.203 nan 8.150 nan 0.000 0.453 77 Y N 0.121 120.431 120.300 0.016 0.000 2.220 77 Y HA -0.116 4.443 4.550 0.015 0.000 0.291 77 Y C 2.236 178.108 175.900 -0.048 0.000 1.129 77 Y CA 1.867 59.954 58.100 -0.021 0.000 1.161 77 Y CB 0.063 38.578 38.460 0.092 0.000 0.997 77 Y HN 0.085 nan 8.280 nan 0.000 0.522 78 V N -0.049 119.998 119.914 0.221 0.000 2.453 78 V HA -0.212 3.917 4.120 0.015 0.000 0.247 78 V C 0.789 176.889 176.094 0.009 0.000 1.048 78 V CA 1.767 64.168 62.300 0.168 0.000 1.049 78 V CB -0.501 31.409 31.823 0.145 0.000 0.672 78 V HN 0.280 nan 8.190 nan 0.000 0.457 79 D N 0.030 120.424 120.400 -0.010 0.000 2.644 79 D HA 0.033 4.681 4.640 0.015 0.000 0.252 79 D C 1.423 177.684 176.300 -0.065 0.000 1.254 79 D CA 0.470 54.452 54.000 -0.030 0.000 0.884 79 D CB 0.252 41.046 40.800 -0.009 0.000 1.034 79 D HN 0.580 nan 8.370 nan 0.000 0.473 80 Q N -1.077 118.648 119.800 -0.126 0.000 2.570 80 Q HA 0.335 4.683 4.340 0.015 0.000 0.222 80 Q C 0.412 176.390 176.000 -0.037 0.000 0.769 80 Q CA 0.098 55.825 55.803 -0.127 0.000 0.934 80 Q CB 1.690 30.258 28.738 -0.283 0.000 1.309 80 Q HN 0.105 nan 8.270 nan 0.000 0.565 86 K N 1.249 121.725 120.400 0.126 0.000 2.230 86 K HA 0.701 5.029 4.320 0.015 0.000 0.253 86 K C 0.758 177.522 176.600 0.273 0.000 1.008 86 K CA 0.683 57.071 56.287 0.168 0.000 0.910 86 K CB -0.894 31.693 32.500 0.145 0.000 0.994 86 K HN 1.488 nan 8.250 nan 0.000 0.495 87 E N 0.166 120.519 120.200 0.255 0.000 2.467 87 E HA 0.268 4.627 4.350 0.015 0.000 0.264 87 E C 0.674 177.541 176.600 0.445 0.000 1.020 87 E CA 0.360 56.964 56.400 0.340 0.000 0.945 87 E CB -0.192 29.640 29.700 0.221 0.000 0.942 87 E HN 0.839 nan 8.360 nan 0.000 0.449 88 F N 2.119 122.314 119.950 0.410 0.000 2.091 88 F HA -0.180 4.355 4.527 0.013 0.000 0.299 88 F C 2.058 177.953 175.800 0.159 0.000 1.103 88 F CA 2.359 60.503 58.000 0.240 0.000 1.228 88 F CB -0.371 38.829 39.000 0.333 0.000 0.984 88 F HN 0.300 nan 8.300 nan 0.000 0.477 89 V N -0.135 119.840 119.914 0.102 0.000 2.548 89 V HA -0.189 3.939 4.120 0.015 0.000 0.249 89 V C 2.710 178.779 176.094 -0.041 0.000 1.055 89 V CA 1.740 63.996 62.300 -0.073 0.000 1.065 89 V CB -1.652 30.177 31.823 0.011 0.000 0.681 89 V HN 0.555 nan 8.190 nan 0.000 0.462 90 S N -0.382 115.353 115.700 0.059 0.000 2.595 90 S HA 0.283 4.762 4.470 0.015 0.000 0.235 90 S C 1.741 176.399 174.600 0.096 0.000 0.974 90 S CA 1.240 59.482 58.200 0.070 0.000 0.942 90 S CB -0.208 nan 63.200 nan 0.000 0.766 90 S HN 0.553 nan 8.310 nan 0.000 0.536 91 A N -0.244 122.637 122.820 0.100 0.000 2.074 91 A HA 0.491 4.820 4.320 0.015 0.000 0.200 91 A C 1.816 179.546 177.584 0.243 0.000 1.335 91 A CA 0.475 52.645 52.037 0.222 0.000 0.922 91 A CB -0.284 18.903 19.000 0.312 0.000 0.972 91 A HN 0.471 nan 8.150 nan 0.000 0.475 92 L N 0.139 121.325 121.223 -0.061 0.000 2.027 92 L HA -0.084 4.264 4.340 0.015 0.000 0.206 92 L C 2.923 179.663 176.870 -0.217 0.000 1.074 92 L CA 1.985 56.589 54.840 -0.393 0.000 0.745 92 L CB -0.329 41.398 42.059 -0.554 0.000 0.898 92 L HN 0.404 nan 8.230 nan 0.000 0.433 93 R N -0.718 119.695 120.500 -0.144 0.000 2.096 93 R HA -0.128 4.221 4.340 0.015 0.000 0.235 93 R C 1.994 178.239 176.300 -0.092 0.000 1.127 93 R CA 2.137 58.160 56.100 -0.129 0.000 0.968 93 R CB -2.284 27.959 30.300 -0.096 0.000 0.861 93 R HN 0.565 nan 8.270 nan 0.000 0.440 94 T N 0.138 114.692 114.554 0.000 0.000 2.867 94 T HA -0.039 4.320 4.350 0.015 0.000 0.268 94 T C 1.634 176.400 174.700 0.111 0.000 1.057 94 T CA 1.186 63.316 62.100 0.050 0.000 1.136 94 T CB -0.339 68.598 68.868 0.115 0.000 0.874 94 T HN 0.459 nan 8.240 nan 0.000 0.466 95 F N 2.021 121.961 119.950 -0.017 0.000 2.113 95 F HA 0.139 4.674 4.527 0.013 0.000 0.297 95 F C 1.551 177.245 175.800 -0.176 0.000 1.103 95 F CA 0.873 58.891 58.000 0.030 0.000 1.248 95 F CB -0.513 38.468 39.000 -0.030 0.000 0.999 95 F HN 0.035 nan 8.300 nan 0.000 0.475 96 L N 0.796 121.710 121.223 -0.515 0.000 2.627 96 L HA -0.002 4.347 4.340 0.015 0.000 0.233 96 L C 2.058 178.510 176.870 -0.697 0.000 1.144 96 L CA 0.680 55.001 54.840 -0.866 0.000 0.892 96 L CB -0.827 40.895 42.059 -0.561 0.000 1.039 96 L HN 0.347 nan 8.230 nan 0.000 0.442 97 E N -0.010 119.924 120.200 -0.443 0.000 2.190 97 E HA -0.057 4.302 4.350 0.015 0.000 0.191 97 E C 2.148 178.583 176.600 -0.276 0.000 0.978 97 E CA 0.831 57.052 56.400 -0.300 0.000 0.839 97 E CB -0.235 29.355 29.700 -0.182 0.000 0.787 97 E HN 0.271 nan 8.360 nan 0.000 0.473 98 G N 0.966 109.609 108.800 -0.261 0.000 2.443 98 G HA2 0.001 3.970 3.960 0.015 0.000 0.219 98 G HA3 0.001 3.970 3.960 0.015 0.000 0.219 98 G C 0.463 175.382 174.900 0.031 0.000 1.131 98 G CA 0.947 46.012 45.100 -0.058 0.000 0.775 98 G HN 0.388 nan 8.290 nan 0.000 0.547 99 F N -2.495 117.405 119.950 -0.084 0.000 2.692 99 F HA 0.828 5.361 4.527 0.009 0.000 0.320 99 F C -0.541 175.188 175.800 -0.118 0.000 1.123 99 F CA -2.489 55.450 58.000 -0.101 0.000 0.961 99 F CB 1.124 40.042 39.000 -0.136 0.000 1.383 99 F HN -0.224 nan 8.300 nan 0.000 0.483 100 R N 2.249 122.864 120.500 0.191 0.000 2.216 100 R HA 0.332 4.681 4.340 0.015 0.000 0.332 100 R C -0.663 175.773 176.300 0.227 0.000 1.056 100 R CA -0.636 55.514 56.100 0.084 0.000 0.901 100 R CB 0.370 30.704 30.300 0.056 0.000 1.039 100 R HN 0.840 nan 8.270 nan 0.000 0.456 101 L N 7.737 129.006 121.223 0.077 0.000 2.615 101 L HA 0.171 4.520 4.340 0.015 0.000 0.271 101 L C -1.989 174.939 176.870 0.096 0.000 1.183 101 L CA -0.834 54.088 54.840 0.136 0.000 0.933 101 L CB 0.380 42.422 42.059 -0.028 0.000 1.199 101 L HN 0.670 nan 8.230 nan 0.000 0.487 102 P HA 0.101 nan 4.420 nan 0.000 0.276 102 P C 0.537 177.859 177.300 0.037 0.000 1.235 102 P CA -0.275 62.851 63.100 0.044 0.000 0.772 102 P CB 0.864 32.572 31.700 0.013 0.000 0.871 103 G N 2.725 111.542 108.800 0.029 0.000 2.848 103 G HA2 -0.079 3.890 3.960 0.015 0.000 0.208 103 G HA3 -0.079 3.890 3.960 0.015 0.000 0.208 103 G C 0.377 175.300 174.900 0.037 0.000 1.152 103 G CA 0.016 45.134 45.100 0.031 0.000 0.789 103 G HN 0.468 nan 8.290 nan 0.000 0.531 104 E N -0.084 120.136 120.200 0.033 0.000 2.344 104 E HA 0.493 4.852 4.350 0.015 0.000 0.270 104 E C 1.379 178.013 176.600 0.056 0.000 1.021 104 E CA 0.267 56.688 56.400 0.035 0.000 0.887 104 E CB 1.398 31.110 29.700 0.020 0.000 0.997 104 E HN 0.053 nan 8.360 nan 0.000 0.429 105 A N 3.334 126.190 122.820 0.061 0.000 1.908 105 A HA -0.276 4.053 4.320 0.015 0.000 0.218 105 A C 1.766 179.408 177.584 0.097 0.000 1.181 105 A CA 1.513 53.600 52.037 0.084 0.000 0.627 105 A CB -0.293 18.745 19.000 0.064 0.000 0.818 105 A HN 0.588 nan 8.150 nan 0.000 0.445 106 Q N -0.637 119.204 119.800 0.070 0.000 2.230 106 Q HA 0.039 4.388 4.340 0.015 0.000 0.202 106 Q C 2.331 178.374 176.000 0.072 0.000 0.963 106 Q CA 2.129 57.973 55.803 0.068 0.000 0.866 106 Q CB -0.398 28.364 28.738 0.040 0.000 0.931 106 Q HN 0.724 nan 8.270 nan 0.000 0.452 107 K N 0.375 120.810 120.400 0.058 0.000 2.044 107 K HA 0.067 4.396 4.320 0.015 0.000 0.204 107 K C 2.206 178.854 176.600 0.080 0.000 1.049 107 K CA 1.263 57.574 56.287 0.041 0.000 0.945 107 K CB -1.719 30.785 32.500 0.006 0.000 0.724 107 K HN 0.275 nan 8.250 nan 0.000 0.440 108 I N 2.271 122.905 120.570 0.107 0.000 2.248 108 I HA -0.267 3.912 4.170 0.015 0.000 0.248 108 I C 2.329 178.575 176.117 0.215 0.000 1.107 108 I CA 2.793 64.169 61.300 0.127 0.000 1.373 108 I CB -0.968 37.116 38.000 0.140 0.000 1.055 108 I HN 0.663 nan 8.210 nan 0.000 0.418 109 D N -0.321 120.249 120.400 0.282 0.000 2.144 109 D HA -0.239 4.410 4.640 0.015 0.000 0.200 109 D C 2.366 178.843 176.300 0.295 0.000 0.978 109 D CA 1.485 55.710 54.000 0.375 0.000 0.833 109 D CB -0.170 40.807 40.800 0.295 0.000 0.961 109 D HN 0.630 nan 8.370 nan 0.000 0.470 110 R N -0.789 119.820 120.500 0.183 0.000 2.120 110 R HA -0.070 4.279 4.340 0.015 0.000 0.234 110 R C 0.736 177.133 176.300 0.162 0.000 1.123 110 R CA 0.432 56.611 56.100 0.130 0.000 0.975 110 R CB 0.019 30.357 30.300 0.064 0.000 0.866 110 R HN 0.094 nan 8.270 nan 0.000 0.446 114 K N 0.522 121.012 120.400 0.149 0.000 2.288 114 K HA 0.073 4.402 4.320 0.015 0.000 0.201 114 K C 1.766 178.393 176.600 0.045 0.000 1.048 114 K CA 1.293 57.630 56.287 0.084 0.000 0.956 114 K CB -0.846 31.706 32.500 0.087 0.000 0.746 114 K HN 0.238 nan 8.250 nan 0.000 0.461 115 F N 0.777 120.667 119.950 -0.100 0.000 2.270 115 F HA 0.251 4.792 4.527 0.022 0.000 0.295 115 F C 2.465 178.257 175.800 -0.015 0.000 1.087 115 F CA 0.889 58.751 58.000 -0.230 0.000 1.365 115 F CB 0.066 38.801 39.000 -0.442 0.000 1.056 115 F HN 0.193 nan 8.300 nan 0.000 0.506 116 A N 0.133 123.033 122.820 0.134 0.000 1.970 116 A HA 0.146 4.475 4.320 0.015 0.000 0.216 116 A C 2.250 179.831 177.584 -0.004 0.000 1.170 116 A CA 1.170 53.265 52.037 0.096 0.000 0.645 116 A CB -1.260 17.900 19.000 0.266 0.000 0.816 116 A HN 0.416 nan 8.150 nan 0.000 0.447 117 A N -0.644 122.173 122.820 -0.004 0.000 2.067 117 A HA 0.220 4.549 4.320 0.015 0.000 0.217 117 A C 2.347 179.890 177.584 -0.068 0.000 1.156 117 A CA 1.623 53.640 52.037 -0.034 0.000 0.683 117 A CB -0.559 18.431 19.000 -0.017 0.000 0.808 117 A HN 0.595 nan 8.150 nan 0.000 0.455 118 R N -1.586 118.855 120.500 -0.098 0.000 2.140 118 R HA 0.062 4.411 4.340 0.015 0.000 0.213 118 R C 2.010 178.219 176.300 -0.152 0.000 1.059 118 R CA 1.295 57.323 56.100 -0.121 0.000 1.000 118 R CB -1.334 28.888 30.300 -0.129 0.000 0.910 118 R HN 0.677 nan 8.270 nan 0.000 0.455 119 Y N 1.151 121.240 120.300 -0.353 0.000 2.092 119 Y HA 0.138 4.699 4.550 0.019 0.000 0.282 119 Y C 1.033 176.791 175.900 -0.238 0.000 1.126 119 Y CA 0.711 58.606 58.100 -0.341 0.000 1.111 119 Y CB 0.240 38.435 38.460 -0.442 0.000 0.987 119 Y HN 0.101 nan 8.280 nan 0.000 0.489 120 I N 2.660 123.127 120.570 -0.172 0.000 2.710 120 I HA -0.041 4.138 4.170 0.015 0.000 0.307 120 I C 0.748 176.765 176.117 -0.167 0.000 1.175 120 I CA 1.078 62.249 61.300 -0.215 0.000 2.125 120 I CB -1.123 36.780 38.000 -0.162 0.000 1.576 120 I HN 0.577 nan 8.210 nan 0.000 0.995 121 E N 1.692 121.776 120.200 -0.194 0.000 2.527 121 E HA 0.027 4.385 4.350 0.015 0.000 0.211 121 E C 0.100 176.620 176.600 -0.133 0.000 1.031 121 E CA 0.077 56.397 56.400 -0.135 0.000 1.654 121 E CB 0.976 30.609 29.700 -0.111 0.000 2.873 121 E HN 0.646 nan 8.360 nan 0.000 1.109 129 F N 0.516 120.368 119.950 -0.163 0.000 2.183 129 F HA 0.030 4.564 4.527 0.012 0.000 0.318 129 F C 1.048 176.795 175.800 -0.087 0.000 0.255 129 F CA 1.436 59.355 58.000 -0.133 0.000 0.912 129 F CB -1.432 37.504 39.000 -0.106 0.000 4.135 129 F HN 1.082 nan 8.300 nan 0.000 0.137 130 A N -1.403 121.547 122.820 0.216 0.000 1.704 130 A HA 0.684 5.013 4.320 0.015 0.000 0.205 130 A C 0.200 177.824 177.584 0.066 0.000 1.837 130 A CA 1.032 53.124 52.037 0.092 0.000 1.364 130 A CB 0.443 19.476 19.000 0.055 0.000 1.377 130 A HN 0.975 nan 8.150 nan 0.000 0.390 131 S N -2.533 113.209 115.700 0.070 0.000 2.752 131 S HA 0.611 5.090 4.470 0.015 0.000 0.284 131 S C 0.787 175.380 174.600 -0.011 0.000 1.189 131 S CA 0.044 58.255 58.200 0.019 0.000 0.835 131 S CB 1.360 64.570 63.200 0.016 0.000 1.192 131 S HN 1.048 nan 8.310 nan 0.000 0.506 132 A N 0.443 123.247 122.820 -0.027 0.000 2.067 132 A HA 0.196 4.524 4.320 0.015 0.000 0.217 132 A C 1.574 179.179 177.584 0.035 0.000 1.156 132 A CA 1.727 53.745 52.037 -0.032 0.000 0.683 132 A CB -1.426 17.553 19.000 -0.034 0.000 0.808 132 A HN 0.919 nan 8.150 nan 0.000 0.455 133 D N -1.147 119.272 120.400 0.033 0.000 2.312 133 D HA -0.003 4.645 4.640 0.015 0.000 0.211 133 D C 1.834 178.238 176.300 0.172 0.000 0.964 133 D CA 1.612 55.659 54.000 0.078 0.000 0.877 133 D CB -0.785 nan 40.800 nan 0.000 0.924 133 D HN 0.424 nan 8.370 nan 0.000 0.515 134 T N -0.515 114.117 114.554 0.130 0.000 2.851 134 T HA 0.251 4.610 4.350 0.015 0.000 0.262 134 T C 2.635 177.450 174.700 0.191 0.000 1.043 134 T CA 1.168 63.368 62.100 0.168 0.000 1.140 134 T CB -0.096 68.899 68.868 0.212 0.000 0.872 134 T HN 0.520 nan 8.240 nan 0.000 0.446 135 A N 0.371 123.233 122.820 0.070 0.000 1.968 135 A HA 0.009 4.338 4.320 0.015 0.000 0.217 135 A C 2.016 179.759 177.584 0.265 0.000 1.169 135 A CA 1.027 53.024 52.037 -0.067 0.000 0.638 135 A CB -0.879 17.873 19.000 -0.413 0.000 0.812 135 A HN 0.562 nan 8.150 nan 0.000 0.446 136 Y N 0.810 121.209 120.300 0.164 0.000 2.097 136 Y HA -0.228 4.336 4.550 0.022 0.000 0.282 136 Y C 2.192 178.300 175.900 0.348 0.000 1.152 136 Y CA 2.371 60.628 58.100 0.261 0.000 1.136 136 Y CB -0.351 38.221 38.460 0.187 0.000 0.975 136 Y HN 0.060 nan 8.280 nan 0.000 0.498 137 V N 0.110 120.201 119.914 0.295 0.000 2.809 137 V HA -0.190 3.938 4.120 0.015 0.000 0.256 137 V C 2.136 178.348 176.094 0.197 0.000 1.080 137 V CA 1.360 63.761 62.300 0.169 0.000 1.102 137 V CB -0.481 31.440 31.823 0.163 0.000 0.705 137 V HN 0.459 nan 8.190 nan 0.000 0.475 138 L N 0.683 122.051 121.223 0.242 0.000 2.179 138 L HA 0.117 4.466 4.340 0.015 0.000 0.208 138 L C 2.434 179.547 176.870 0.405 0.000 1.096 138 L CA 1.926 56.936 54.840 0.283 0.000 0.779 138 L CB -0.623 41.583 42.059 0.245 0.000 0.922 138 L HN 0.196 nan 8.230 nan 0.000 0.443 139 A N -1.262 121.814 122.820 0.427 0.000 1.902 139 A HA -0.233 4.095 4.320 0.015 0.000 0.217 139 A C 2.102 179.730 177.584 0.072 0.000 1.181 139 A CA 1.778 53.977 52.037 0.270 0.000 0.623 139 A CB -1.013 18.099 19.000 0.187 0.000 0.818 139 A HN 0.526 nan 8.150 nan 0.000 0.443 140 Y N 1.116 121.423 120.300 0.011 0.000 2.314 140 Y HA -0.174 4.377 4.550 0.001 0.000 0.293 140 Y C 3.079 179.013 175.900 0.055 0.000 1.129 140 Y CA 1.572 59.660 58.100 -0.020 0.000 1.201 140 Y CB -0.056 38.342 38.460 -0.103 0.000 0.999 140 Y HN 0.499 nan 8.280 nan 0.000 0.541 141 S N -0.309 115.548 115.700 0.262 0.000 2.402 141 S HA -0.151 4.328 4.470 0.015 0.000 0.229 141 S C 1.823 176.620 174.600 0.327 0.000 1.021 141 S CA 1.220 59.582 58.200 0.270 0.000 0.974 141 S CB -0.817 62.498 63.200 0.192 0.000 0.800 141 S HN 0.475 nan 8.310 nan 0.000 0.484 142 I N 1.208 121.934 120.570 0.260 0.000 2.439 142 I HA 0.056 4.235 4.170 0.015 0.000 0.251 142 I C 1.305 177.462 176.117 0.067 0.000 1.139 142 I CA 0.614 62.021 61.300 0.179 0.000 1.438 142 I CB -0.314 37.762 38.000 0.128 0.000 1.085 142 I HN 0.263 nan 8.210 nan 0.000 0.427 146 T N -1.508 113.014 114.554 -0.054 0.000 3.085 146 T HA -0.008 4.350 4.350 0.015 0.000 0.263 146 T C 1.237 175.901 174.700 -0.060 0.000 1.127 146 T CA 1.996 64.051 62.100 -0.075 0.000 1.103 146 T CB -0.157 68.661 68.868 -0.083 0.000 0.921 146 T HN 0.436 nan 8.240 nan 0.000 0.510 147 T N 0.265 114.797 114.554 -0.037 0.000 3.040 147 T HA 0.079 4.437 4.350 0.015 0.000 0.252 147 T C 1.587 176.275 174.700 -0.019 0.000 1.064 147 T CA 0.307 62.391 62.100 -0.025 0.000 1.110 147 T CB -0.055 68.809 68.868 -0.008 0.000 0.921 147 T HN 0.364 nan 8.240 nan 0.000 0.480 148 D N 0.501 120.892 120.400 -0.015 0.000 2.194 148 D HA 0.069 4.718 4.640 0.015 0.000 0.204 148 D C 0.656 176.938 176.300 -0.029 0.000 0.964 148 D CA 0.620 54.614 54.000 -0.009 0.000 0.846 148 D CB 0.300 41.104 40.800 0.008 0.000 0.962 148 D HN 0.300 nan 8.370 nan 0.000 0.490 153 Q N 0.959 120.755 119.800 -0.006 0.000 2.159 153 Q HA 0.340 4.689 4.340 0.015 0.000 0.217 153 Q C -0.203 175.797 176.000 0.000 0.000 0.818 153 Q CA 0.035 55.836 55.803 -0.003 0.000 1.008 153 Q CB 1.223 29.960 28.738 -0.002 0.000 1.148 153 Q HN 0.107 nan 8.270 nan 0.000 0.491 154 V N 2.089 122.004 119.914 0.001 0.000 2.459 154 V HA 0.201 4.330 4.120 0.015 0.000 0.295 154 V C 0.919 177.015 176.094 0.004 0.000 1.029 154 V CA -0.660 61.642 62.300 0.005 0.000 0.874 154 V CB 1.762 33.590 31.823 0.009 0.000 0.985 154 V HN 0.131 nan 8.190 nan 0.000 0.438 155 K N 5.169 125.572 120.400 0.006 0.000 2.025 155 K HA -0.043 4.286 4.320 0.015 0.000 0.207 155 K C 0.904 177.509 176.600 0.009 0.000 1.049 155 K CA 1.736 58.027 56.287 0.006 0.000 0.933 155 K CB -0.338 32.166 32.500 0.006 0.000 0.714 155 K HN 0.868 nan 8.250 nan 0.000 0.438 156 N N -0.091 118.616 118.700 0.013 0.000 2.524 156 N HA 0.492 5.241 4.740 0.015 0.000 0.283 156 N C -0.172 175.351 175.510 0.022 0.000 1.142 156 N CA 0.080 53.141 53.050 0.018 0.000 0.984 156 N CB 0.630 39.128 38.487 0.019 0.000 1.155 156 N HN 0.608 nan 8.380 nan 0.000 0.467 160 K N 0.715 120.996 120.400 -0.198 0.000 2.147 160 K HA 0.177 4.505 4.320 0.015 0.000 0.205 160 K C 2.245 178.753 176.600 -0.154 0.000 1.049 160 K CA 2.277 58.391 56.287 -0.288 0.000 0.936 160 K CB -1.381 nan 32.500 nan 0.000 0.722 160 K HN 0.902 nan 8.250 nan 0.000 0.446 161 E N 0.094 120.246 120.200 -0.081 0.000 2.112 161 E HA 0.125 4.484 4.350 0.015 0.000 0.190 161 E C 1.979 178.563 176.600 -0.027 0.000 0.979 161 E CA 1.105 57.479 56.400 -0.042 0.000 0.814 161 E CB -1.030 nan 29.700 nan 0.000 0.762 161 E HN 0.929 nan 8.360 nan 0.000 0.460 162 Q N -2.061 117.729 119.800 -0.016 0.000 2.370 162 Q HA 0.597 4.946 4.340 0.015 0.000 0.186 162 Q C 1.101 177.152 176.000 0.085 0.000 1.093 162 Q CA 0.290 56.108 55.803 0.025 0.000 1.142 162 Q CB -0.326 nan 28.738 nan 0.000 1.175 162 Q HN 1.305 nan 8.270 nan 0.000 0.625 163 Y N -2.110 118.164 120.300 -0.044 0.000 4.138 163 Y HA -0.329 4.227 4.550 0.011 0.000 0.347 163 Y C 1.192 177.080 175.900 -0.020 0.000 1.116 163 Y CA 2.021 60.105 58.100 -0.027 0.000 2.132 163 Y CB -1.259 37.164 38.460 -0.062 0.000 0.967 163 Y HN 0.537 nan 8.280 nan 0.000 0.470 164 I N -0.517 120.016 120.570 -0.061 0.000 3.445 164 I HA 0.128 4.306 4.170 0.015 0.000 0.288 164 I C 1.654 177.727 176.117 -0.073 0.000 1.198 164 I CA 0.706 61.951 61.300 -0.092 0.000 1.417 164 I CB -0.266 37.713 38.000 -0.036 0.000 1.205 164 I HN 0.172 nan 8.210 nan 0.000 0.448 168 R N 1.358 121.821 120.500 -0.061 0.000 2.449 168 R HA 0.307 4.656 4.340 0.015 0.000 0.296 168 R C 0.631 176.914 176.300 -0.027 0.000 1.047 168 R CA 1.536 57.611 56.100 -0.040 0.000 1.018 168 R CB 0.056 30.337 30.300 -0.031 0.000 0.962 168 R HN 0.144 nan 8.270 nan 0.000 0.428 169 G N 4.749 113.535 108.800 -0.023 0.000 2.638 169 G HA2 -0.203 3.766 3.960 0.015 0.000 0.269 169 G HA3 -0.203 3.766 3.960 0.015 0.000 0.269 169 G C -0.059 174.838 174.900 -0.004 0.000 1.141 169 G CA -0.003 45.090 45.100 -0.012 0.000 1.081 169 G HN 0.726 nan 8.290 nan 0.000 0.527 170 I N -1.347 119.219 120.570 -0.006 0.000 4.456 170 I HA 0.250 4.429 4.170 0.015 0.000 0.329 170 I C 0.249 176.378 176.117 0.020 0.000 1.313 170 I CA -0.319 60.988 61.300 0.013 0.000 1.205 170 I CB 0.415 38.419 38.000 0.008 0.000 1.179 170 I HN 0.172 nan 8.210 nan 0.000 0.419 171 N N 2.334 121.033 118.700 -0.001 0.000 3.091 171 N HA 0.163 4.912 4.740 0.015 0.000 0.255 171 N C -0.431 175.080 175.510 0.001 0.000 1.204 171 N CA 0.159 53.209 53.050 0.000 0.000 0.990 171 N CB 0.725 39.195 38.487 -0.029 0.000 1.260 171 N HN 0.246 nan 8.380 nan 0.000 0.502 172 D N -0.287 120.120 120.400 0.011 0.000 4.428 172 D HA -0.230 4.418 4.640 0.015 0.000 0.207 172 D C 0.559 176.860 176.300 0.002 0.000 0.964 172 D CA 2.490 56.494 54.000 0.006 0.000 2.109 172 D CB -0.815 39.986 40.800 0.002 0.000 1.140 172 D HN 0.384 nan 8.370 nan 0.000 0.408 173 S N -1.372 114.326 115.700 -0.004 0.000 2.653 173 S HA 0.405 4.884 4.470 0.015 0.000 0.259 173 S C 0.608 175.202 174.600 -0.010 0.000 1.076 173 S CA 0.536 58.733 58.200 -0.005 0.000 1.051 173 S CB 1.220 64.416 63.200 -0.006 0.000 0.994 173 S HN 0.596 nan 8.310 nan 0.000 0.552 174 K N 1.613 122.005 120.400 -0.014 0.000 2.177 174 K HA 0.534 4.863 4.320 0.015 0.000 0.238 174 K C -0.483 176.101 176.600 -0.027 0.000 1.015 174 K CA -0.600 55.675 56.287 -0.020 0.000 0.922 174 K CB -0.072 32.415 32.500 -0.023 0.000 1.127 174 K HN 0.056 nan 8.250 nan 0.000 0.469 175 D N -0.692 119.689 120.400 -0.032 0.000 2.423 175 D HA 0.573 5.221 4.640 0.015 0.000 0.255 175 D C -0.170 176.096 176.300 -0.057 0.000 1.174 175 D CA 0.380 54.356 54.000 -0.040 0.000 1.008 175 D CB 1.111 41.890 40.800 -0.035 0.000 1.101 175 D HN 0.601 nan 8.370 nan 0.000 0.516 176 L N 0.626 121.809 121.223 -0.067 0.000 2.334 176 L HA 0.449 4.797 4.340 0.015 0.000 0.277 176 L C -1.908 174.930 176.870 -0.053 0.000 1.075 176 L CA -1.589 53.188 54.840 -0.105 0.000 0.804 176 L CB -0.344 41.640 42.059 -0.124 0.000 1.174 176 L HN 0.310 nan 8.230 nan 0.000 0.438 177 P HA -0.024 nan 4.420 nan 0.000 0.255 177 P C 0.777 178.109 177.300 0.054 0.000 1.161 177 P CA 0.497 63.596 63.100 -0.002 0.000 0.768 177 P CB 0.355 32.053 31.700 -0.004 0.000 0.746 178 E N 2.658 122.878 120.200 0.032 0.000 2.333 178 E HA -0.289 4.070 4.350 0.015 0.000 0.200 178 E C 1.371 178.007 176.600 0.059 0.000 1.010 178 E CA 0.986 57.409 56.400 0.037 0.000 0.841 178 E CB 0.190 29.900 29.700 0.016 0.000 0.757 178 E HN 0.387 nan 8.360 nan 0.000 0.508 179 E N -0.820 119.423 120.200 0.072 0.000 2.299 179 E HA -0.136 4.223 4.350 0.015 0.000 0.193 179 E C 1.424 178.087 176.600 0.105 0.000 0.998 179 E CA 0.632 57.078 56.400 0.075 0.000 0.851 179 E CB -0.262 29.478 29.700 0.067 0.000 0.795 179 E HN 0.436 nan 8.360 nan 0.000 0.492 180 Y N 0.037 120.344 120.300 0.012 0.000 2.243 180 Y HA 0.069 4.628 4.550 0.014 0.000 0.293 180 Y C 1.654 177.594 175.900 0.066 0.000 1.124 180 Y CA 1.258 59.369 58.100 0.019 0.000 1.159 180 Y CB 0.121 38.556 38.460 -0.041 0.000 1.008 180 Y HN 0.021 nan 8.280 nan 0.000 0.527 181 L N -0.977 120.353 121.223 0.179 0.000 2.201 181 L HA -0.178 4.171 4.340 0.015 0.000 0.212 181 L C 2.321 179.307 176.870 0.194 0.000 1.105 181 L CA 1.178 56.126 54.840 0.180 0.000 0.775 181 L CB -0.397 41.732 42.059 0.118 0.000 0.913 181 L HN 0.130 nan 8.230 nan 0.000 0.440 182 S N -0.657 115.113 115.700 0.117 0.000 2.377 182 S HA -0.119 4.360 4.470 0.015 0.000 0.223 182 S C 2.178 176.840 174.600 0.103 0.000 1.030 182 S CA 1.238 59.509 58.200 0.118 0.000 0.970 182 S CB -0.053 63.189 63.200 0.070 0.000 0.830 182 S HN 0.585 nan 8.310 nan 0.000 0.473 183 S N 1.882 117.589 115.700 0.011 0.000 2.423 183 S HA 0.011 4.490 4.470 0.015 0.000 0.231 183 S C 1.723 176.284 174.600 -0.065 0.000 1.014 183 S CA 0.592 58.768 58.200 -0.040 0.000 0.965 183 S CB -0.488 62.651 63.200 -0.102 0.000 0.785 183 S HN 0.307 nan 8.310 nan 0.000 0.495 184 I N 0.665 121.186 120.570 -0.082 0.000 2.286 184 I HA -0.035 4.144 4.170 0.015 0.000 0.245 184 I C 2.376 178.531 176.117 0.063 0.000 1.104 184 I CA 1.100 62.382 61.300 -0.030 0.000 1.397 184 I CB -1.546 36.471 38.000 0.030 0.000 1.072 184 I HN 0.310 nan 8.210 nan 0.000 0.417 185 Y N 2.462 122.758 120.300 -0.007 0.000 2.128 185 Y HA -0.249 4.307 4.550 0.010 0.000 0.284 185 Y C 2.500 178.346 175.900 -0.089 0.000 1.154 185 Y CA 1.931 59.978 58.100 -0.088 0.000 1.149 185 Y CB -0.294 38.128 38.460 -0.064 0.000 0.976 185 Y HN 0.251 nan 8.280 nan 0.000 0.505 186 E N -0.486 119.697 120.200 -0.029 0.000 2.268 186 E HA -0.191 4.168 4.350 0.015 0.000 0.195 186 E C 2.056 178.569 176.600 -0.145 0.000 0.995 186 E CA 0.789 57.115 56.400 -0.123 0.000 0.836 186 E CB -0.051 29.648 29.700 -0.001 0.000 0.763 186 E HN 0.469 nan 8.360 nan 0.000 0.491 187 E N 1.282 121.415 120.200 -0.112 0.000 2.028 187 E HA -0.139 4.220 4.350 0.015 0.000 0.190 187 E C 2.069 178.596 176.600 -0.123 0.000 0.984 187 E CA 0.812 57.156 56.400 -0.095 0.000 0.800 187 E CB 0.063 29.725 29.700 -0.064 0.000 0.758 187 E HN 0.315 nan 8.360 nan 0.000 0.448 188 I N 0.074 120.554 120.570 -0.149 0.000 3.251 188 I HA -0.053 4.126 4.170 0.015 0.000 0.277 188 I C 1.708 177.702 176.117 -0.205 0.000 1.268 188 I CA 1.109 62.316 61.300 -0.154 0.000 1.449 188 I CB -1.067 36.853 38.000 -0.134 0.000 1.083 188 I HN 0.079 nan 8.210 nan 0.000 0.464 189 E N 1.467 121.491 120.200 -0.294 0.000 2.435 189 E HA 0.056 4.415 4.350 0.015 0.000 0.195 189 E C 1.980 178.460 176.600 -0.199 0.000 1.029 189 E CA 0.804 57.018 56.400 -0.310 0.000 0.865 189 E CB -0.235 29.167 29.700 -0.496 0.000 0.833 189 E HN 0.437 nan 8.360 nan 0.000 0.510 190 G N 0.989 109.692 108.800 -0.162 0.000 2.497 190 G HA2 -0.048 3.921 3.960 0.015 0.000 0.210 190 G HA3 -0.048 3.921 3.960 0.015 0.000 0.210 190 G C 0.406 175.250 174.900 -0.095 0.000 1.177 190 G CA -0.204 44.829 45.100 -0.112 0.000 0.822 190 G HN 0.007 nan 8.290 nan 0.000 0.550 191 K N 1.437 121.780 120.400 -0.095 0.000 2.404 191 K HA 0.384 4.713 4.320 0.015 0.000 0.257 191 K C -0.590 175.954 176.600 -0.093 0.000 1.026 191 K CA -0.319 55.918 56.287 -0.083 0.000 0.951 191 K CB 0.760 33.218 32.500 -0.070 0.000 1.203 191 K HN 0.011 nan 8.250 nan 0.000 0.446 192 K N 5.590 125.935 120.400 -0.092 0.000 2.083 192 K HA 0.090 4.419 4.320 0.015 0.000 0.246 192 K C 0.760 177.304 176.600 -0.094 0.000 1.160 192 K CA -0.070 56.160 56.287 -0.095 0.000 1.060 192 K CB -0.154 32.294 32.500 -0.088 0.000 1.417 192 K HN 0.525 nan 8.250 nan 0.000 0.329 193 I N 1.289 121.799 120.570 -0.101 0.000 3.586 193 I HA -0.465 3.713 4.170 0.015 0.000 0.172 193 I C 1.282 177.330 176.117 -0.116 0.000 0.781 193 I CA 2.015 63.247 61.300 -0.113 0.000 1.025 193 I CB -0.619 37.301 38.000 -0.134 0.000 0.795 193 I HN 0.595 nan 8.210 nan 0.000 0.304 194 A N 0.000 122.749 122.820 -0.119 0.000 2.254 194 A HA 0.000 4.329 4.320 0.015 0.000 0.244 194 A CA 0.000 51.970 52.037 -0.112 0.000 0.836 194 A CB 0.000 18.921 19.000 -0.132 0.000 0.831 194 A HN 0.000 nan 8.150 nan 0.000 0.486