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 2vet_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKQYLELMQK VLDEGTQKND RTGTGTLSIF GHQMRFNLQD GFPLVTTQRC DATA SEQUENCE HLRSIIHELL WFLQGDTNIA YLHENNVTIW DEWADENGDL GPVYGKQWRA DATA SEQUENCE WPTPDGRHID QITTVLNQLK NDPDSRRIIV SAWNVGELDK MALAPCHAFF DATA SEQUENCE QFYVADGKLS CQLYQRSCDV FLGLPFNIAS YALLVHMMAQ QCDLEVGDFV DATA SEQUENCE WTGGDTHLYS NHMDQTHLQL SREPRPLPKL IIKRKPESIF DYRFEDFEIE DATA SEQUENCE GYDPHPGIKA PVAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.398 176.300 0.163 0.000 1.140 1 M CA 0.000 55.388 55.300 0.146 0.000 0.988 1 M CB 0.000 32.707 32.600 0.178 0.000 1.302 2 K N 1.146 121.615 120.400 0.115 0.000 2.001 2 K HA -0.237 4.079 4.320 -0.006 0.000 0.214 2 K C 1.209 177.847 176.600 0.063 0.000 1.050 2 K CA 2.689 59.019 56.287 0.072 0.000 0.934 2 K CB 0.143 32.671 32.500 0.047 0.000 0.718 2 K HN 0.657 nan 8.250 nan 0.000 0.443 3 Q N -0.611 119.227 119.800 0.064 0.000 2.096 3 Q HA -0.206 4.131 4.340 -0.006 0.000 0.204 3 Q C 1.924 177.978 176.000 0.090 0.000 0.982 3 Q CA 2.001 57.815 55.803 0.019 0.000 0.850 3 Q CB -0.536 28.106 28.738 -0.159 0.000 0.901 3 Q HN 0.457 nan 8.270 nan 0.000 0.422 4 Y N 0.753 121.072 120.300 0.031 0.000 2.145 4 Y HA -0.167 4.378 4.550 -0.007 0.000 0.286 4 Y C 1.632 177.497 175.900 -0.059 0.000 1.145 4 Y CA 1.392 59.476 58.100 -0.026 0.000 1.148 4 Y CB -0.147 38.288 38.460 -0.042 0.000 0.981 4 Y HN 0.038 nan 8.280 nan 0.000 0.507 5 L N -0.214 120.970 121.223 -0.066 0.000 2.093 5 L HA -0.183 4.154 4.340 -0.006 0.000 0.208 5 L C 2.304 179.084 176.870 -0.150 0.000 1.085 5 L CA 1.579 56.326 54.840 -0.154 0.000 0.755 5 L CB -0.569 41.472 42.059 -0.031 0.000 0.904 5 L HN 0.233 nan 8.230 nan 0.000 0.435 6 E N 0.174 120.323 120.200 -0.086 0.000 2.110 6 E HA -0.229 4.118 4.350 -0.006 0.000 0.193 6 E C 2.303 178.830 176.600 -0.121 0.000 0.988 6 E CA 0.891 57.250 56.400 -0.068 0.000 0.804 6 E CB -0.031 29.659 29.700 -0.018 0.000 0.745 6 E HN 0.415 nan 8.360 nan 0.000 0.458 7 L N 0.392 121.503 121.223 -0.188 0.000 2.027 7 L HA -0.177 4.159 4.340 -0.006 0.000 0.206 7 L C 2.454 179.138 176.870 -0.310 0.000 1.074 7 L CA 1.106 55.752 54.840 -0.323 0.000 0.745 7 L CB -0.138 41.695 42.059 -0.377 0.000 0.898 7 L HN 0.302 nan 8.230 nan 0.000 0.433 8 M N -0.642 118.743 119.600 -0.357 0.000 2.080 8 M HA -0.317 4.160 4.480 -0.006 0.000 0.260 8 M C 2.219 178.407 176.300 -0.188 0.000 1.068 8 M CA 2.093 57.212 55.300 -0.302 0.000 1.109 8 M CB -0.083 32.298 32.600 -0.365 0.000 1.342 8 M HN 0.231 nan 8.290 nan 0.000 0.405 9 Q N 0.516 120.224 119.800 -0.154 0.000 2.124 9 Q HA -0.200 4.137 4.340 -0.006 0.000 0.202 9 Q C 1.825 177.776 176.000 -0.081 0.000 0.977 9 Q CA 1.883 57.629 55.803 -0.095 0.000 0.850 9 Q CB -0.233 28.467 28.738 -0.064 0.000 0.901 9 Q HN 0.440 nan 8.270 nan 0.000 0.429 10 K N -0.921 119.418 120.400 -0.102 0.000 2.057 10 K HA -0.097 4.220 4.320 -0.006 0.000 0.207 10 K C 1.774 178.328 176.600 -0.077 0.000 1.049 10 K CA 1.376 57.613 56.287 -0.083 0.000 0.931 10 K CB 0.013 32.448 32.500 -0.108 0.000 0.714 10 K HN 0.150 nan 8.250 nan 0.000 0.440 11 V N 1.850 121.701 119.914 -0.105 0.000 2.343 11 V HA -0.252 3.865 4.120 -0.006 0.000 0.247 11 V C 2.352 178.419 176.094 -0.045 0.000 1.051 11 V CA 1.488 63.747 62.300 -0.069 0.000 1.036 11 V CB -0.365 31.411 31.823 -0.078 0.000 0.654 11 V HN 0.324 nan 8.190 nan 0.000 0.451 12 L N -0.127 121.062 121.223 -0.057 0.000 1.994 12 L HA -0.191 4.146 4.340 -0.006 0.000 0.208 12 L C 2.423 179.287 176.870 -0.009 0.000 1.071 12 L CA 1.810 56.629 54.840 -0.035 0.000 0.745 12 L CB -0.708 41.321 42.059 -0.050 0.000 0.892 12 L HN 0.354 nan 8.230 nan 0.000 0.431 13 D N -0.351 120.042 120.400 -0.012 0.000 2.149 13 D HA -0.138 4.499 4.640 -0.006 0.000 0.201 13 D C 1.796 178.097 176.300 0.002 0.000 0.972 13 D CA 1.200 55.200 54.000 0.000 0.000 0.835 13 D CB 0.063 40.862 40.800 -0.002 0.000 0.966 13 D HN 0.426 nan 8.370 nan 0.000 0.476 14 E N -0.020 120.178 120.200 -0.003 0.000 2.511 14 E HA 0.222 4.569 4.350 -0.006 0.000 0.209 14 E C 1.009 177.616 176.600 0.010 0.000 0.986 14 E CA -0.245 56.158 56.400 0.006 0.000 0.974 14 E CB 0.936 30.641 29.700 0.009 0.000 1.030 14 E HN 0.026 nan 8.360 nan 0.000 0.490 15 G N 1.047 109.850 108.800 0.004 0.000 2.491 15 G HA2 0.140 4.096 3.960 -0.006 0.000 0.238 15 G HA3 0.140 4.096 3.960 -0.006 0.000 0.238 15 G C -0.120 174.786 174.900 0.010 0.000 1.277 15 G CA -0.040 45.066 45.100 0.011 0.000 0.851 15 G HN -0.095 nan 8.290 nan 0.000 0.573 16 T N 1.812 116.373 114.554 0.012 0.000 2.902 16 T HA 0.298 4.645 4.350 -0.006 0.000 0.283 16 T C 0.214 174.909 174.700 -0.008 0.000 1.009 16 T CA -0.412 61.690 62.100 0.004 0.000 1.051 16 T CB 1.361 70.232 68.868 0.005 0.000 0.999 16 T HN 0.514 nan 8.240 nan 0.000 0.474 17 Q N 2.326 122.119 119.800 -0.011 0.000 2.289 17 Q HA 0.280 4.616 4.340 -0.006 0.000 0.273 17 Q C -0.313 175.670 176.000 -0.028 0.000 1.029 17 Q CA 0.375 56.166 55.803 -0.020 0.000 0.896 17 Q CB 0.803 29.534 28.738 -0.013 0.000 1.182 17 Q HN 0.402 nan 8.270 nan 0.000 0.385 18 K N 2.881 123.253 120.400 -0.047 0.000 2.501 18 K HA 0.290 4.606 4.320 -0.006 0.000 0.252 18 K C -1.223 175.335 176.600 -0.071 0.000 0.934 18 K CA -0.520 55.733 56.287 -0.056 0.000 0.797 18 K CB 1.608 34.069 32.500 -0.066 0.000 1.270 18 K HN 0.537 nan 8.250 nan 0.000 0.431 19 N N 1.781 120.452 118.700 -0.048 0.000 2.515 19 N HA 0.070 4.806 4.740 -0.006 0.000 0.279 19 N C -0.878 174.606 175.510 -0.042 0.000 1.164 19 N CA -0.378 52.651 53.050 -0.034 0.000 0.982 19 N CB 0.833 39.314 38.487 -0.009 0.000 1.170 19 N HN 0.591 nan 8.380 nan 0.000 0.474 20 D N 0.348 120.742 120.400 -0.011 0.000 2.549 20 D HA 0.196 4.833 4.640 -0.006 0.000 0.270 20 D C 0.533 176.868 176.300 0.058 0.000 1.181 20 D CA -0.447 53.563 54.000 0.017 0.000 1.070 20 D CB 0.910 41.765 40.800 0.091 0.000 1.154 20 D HN 0.292 nan 8.370 nan 0.000 0.602 21 R N -1.270 119.281 120.500 0.085 0.000 2.115 21 R HA -0.074 4.263 4.340 -0.006 0.000 0.230 21 R C 2.116 178.462 176.300 0.075 0.000 1.111 21 R CA 1.986 58.135 56.100 0.083 0.000 0.976 21 R CB -0.302 30.062 30.300 0.107 0.000 0.870 21 R HN 0.720 nan 8.270 nan 0.000 0.445 22 T N -4.358 110.247 114.554 0.085 0.000 3.023 22 T HA 0.136 4.482 4.350 -0.006 0.000 0.266 22 T C 1.416 176.144 174.700 0.046 0.000 1.093 22 T CA 0.852 62.987 62.100 0.058 0.000 1.129 22 T CB 0.561 69.454 68.868 0.043 0.000 0.899 22 T HN 0.369 nan 8.240 nan 0.000 0.491 23 G N 0.521 109.355 108.800 0.056 0.000 2.201 23 G HA2 -0.179 3.778 3.960 -0.006 0.000 0.212 23 G HA3 -0.179 3.778 3.960 -0.006 0.000 0.212 23 G C 0.183 175.112 174.900 0.048 0.000 0.994 23 G CA -0.066 45.058 45.100 0.041 0.000 0.644 23 G HN 0.707 nan 8.290 nan 0.000 0.508 24 T N 1.709 116.311 114.554 0.080 0.000 2.884 24 T HA 0.535 4.882 4.350 -0.006 0.000 0.298 24 T C 1.099 175.863 174.700 0.107 0.000 0.998 24 T CA 0.469 62.631 62.100 0.103 0.000 1.124 24 T CB 1.586 70.551 68.868 0.161 0.000 0.931 24 T HN 0.966 nan 8.240 nan 0.000 0.531 25 G N 1.759 110.593 108.800 0.056 0.000 2.599 25 G HA2 0.555 4.512 3.960 -0.006 0.000 0.264 25 G HA3 0.555 4.512 3.960 -0.006 0.000 0.264 25 G C 0.018 174.888 174.900 -0.049 0.000 1.200 25 G CA -0.487 44.614 45.100 0.002 0.000 0.896 25 G HN 0.889 nan 8.290 nan 0.000 0.536 26 T N -2.534 111.941 114.554 -0.132 0.000 2.864 26 T HA 0.588 4.935 4.350 -0.006 0.000 0.299 26 T C -1.282 173.351 174.700 -0.112 0.000 1.166 26 T CA -0.851 61.115 62.100 -0.223 0.000 1.007 26 T CB 1.809 70.400 68.868 -0.462 0.000 1.219 26 T HN 0.302 nan 8.240 nan 0.000 0.506 27 L N 2.163 123.341 121.223 -0.075 0.000 2.305 27 L HA 0.755 5.092 4.340 -0.006 0.000 0.284 27 L C 0.020 176.892 176.870 0.003 0.000 1.013 27 L CA 0.014 54.838 54.840 -0.027 0.000 0.819 27 L CB 1.382 43.432 42.059 -0.016 0.000 1.227 27 L HN 0.978 nan 8.230 nan 0.000 0.417 28 S N 5.079 120.790 115.700 0.017 0.000 2.526 28 S HA 0.867 5.334 4.470 -0.006 0.000 0.293 28 S C -0.656 173.992 174.600 0.080 0.000 1.092 28 S CA -0.670 57.571 58.200 0.069 0.000 0.980 28 S CB 0.981 64.211 63.200 0.050 0.000 1.048 28 S HN 0.479 nan 8.310 nan 0.000 0.483 29 I N 0.632 121.271 120.570 0.114 0.000 2.892 29 I HA 0.778 4.945 4.170 -0.006 0.000 0.306 29 I C -1.687 174.566 176.117 0.227 0.000 1.078 29 I CA -1.128 60.249 61.300 0.128 0.000 1.032 29 I CB 1.997 40.039 38.000 0.071 0.000 1.229 29 I HN 0.607 nan 8.210 nan 0.000 0.435 30 F N 3.028 123.005 119.950 0.045 0.000 2.499 30 F HA 0.761 5.284 4.527 -0.005 0.000 0.333 30 F C 0.223 176.049 175.800 0.043 0.000 1.138 30 F CA -0.178 57.848 58.000 0.044 0.000 0.945 30 F CB 1.304 40.323 39.000 0.031 0.000 1.181 30 F HN 0.968 nan 8.300 nan 0.000 0.435 31 G N 4.133 112.626 108.800 -0.511 0.000 3.436 31 G HA2 0.122 4.079 3.960 -0.006 0.000 0.685 31 G HA3 0.122 4.079 3.960 -0.006 0.000 0.685 31 G C -1.724 173.116 174.900 -0.100 0.000 1.039 31 G CA -0.300 44.536 45.100 -0.440 0.000 0.879 31 G HN 1.324 nan 8.290 nan 0.000 0.478 32 H N 0.703 119.650 119.070 -0.205 0.000 3.064 32 H HA 0.777 5.330 4.556 -0.006 0.000 0.352 32 H C -0.760 174.516 175.328 -0.086 0.000 1.260 32 H CA -0.326 55.685 56.048 -0.062 0.000 1.160 32 H CB 2.064 31.883 29.762 0.095 0.000 1.879 32 H HN 0.770 nan 8.280 nan 0.000 0.544 33 Q N 3.918 123.366 119.800 -0.587 0.000 2.309 33 Q HA 0.553 4.890 4.340 -0.006 0.000 0.273 33 Q C -1.726 174.054 176.000 -0.367 0.000 1.040 33 Q CA -0.838 54.760 55.803 -0.341 0.000 0.834 33 Q CB 1.839 30.396 28.738 -0.301 0.000 1.345 33 Q HN 0.693 nan 8.270 nan 0.000 0.414 34 M N 2.267 121.803 119.600 -0.107 0.000 2.572 34 M HA 0.598 5.075 4.480 -0.006 0.000 0.299 34 M C -0.970 175.149 176.300 -0.301 0.000 1.205 34 M CA -0.816 54.360 55.300 -0.207 0.000 0.876 34 M CB 2.886 35.409 32.600 -0.130 0.000 1.728 34 M HN 0.509 nan 8.290 nan 0.000 0.458 35 R N 1.293 121.512 120.500 -0.468 0.000 2.621 35 R HA 0.734 5.071 4.340 -0.006 0.000 0.292 35 R C -2.167 173.812 176.300 -0.535 0.000 0.969 35 R CA -0.372 55.513 56.100 -0.359 0.000 0.887 35 R CB 1.508 31.681 30.300 -0.211 0.000 1.180 35 R HN 0.627 nan 8.270 nan 0.000 0.450 36 F N 2.692 122.653 119.950 0.019 0.000 2.499 36 F HA 0.291 4.814 4.527 -0.007 0.000 0.333 36 F C 0.198 176.038 175.800 0.067 0.000 1.138 36 F CA -0.956 57.078 58.000 0.056 0.000 0.945 36 F CB 1.652 40.717 39.000 0.107 0.000 1.181 36 F HN 0.390 nan 8.300 nan 0.000 0.435 37 N N 4.245 123.055 118.700 0.183 0.000 2.405 37 N HA 0.134 4.871 4.740 -0.006 0.000 0.260 37 N C 0.777 176.388 175.510 0.170 0.000 1.152 37 N CA 0.182 53.316 53.050 0.141 0.000 0.948 37 N CB 0.798 39.339 38.487 0.090 0.000 1.111 37 N HN 0.759 nan 8.380 nan 0.000 0.485 38 L N 2.663 123.989 121.223 0.170 0.000 2.362 38 L HA -0.116 4.221 4.340 -0.006 0.000 0.219 38 L C 1.995 178.968 176.870 0.171 0.000 1.134 38 L CA 0.727 55.672 54.840 0.175 0.000 0.807 38 L CB -0.095 42.044 42.059 0.132 0.000 0.927 38 L HN 0.575 nan 8.230 nan 0.000 0.447 39 Q N -0.231 119.646 119.800 0.129 0.000 2.297 39 Q HA -0.152 4.185 4.340 -0.006 0.000 0.204 39 Q C 1.363 177.432 176.000 0.115 0.000 0.962 39 Q CA 0.905 56.779 55.803 0.118 0.000 0.879 39 Q CB 0.228 29.018 28.738 0.087 0.000 0.947 39 Q HN 0.381 nan 8.270 nan 0.000 0.462 40 D N -0.519 119.950 120.400 0.115 0.000 2.371 40 D HA 0.103 4.740 4.640 -0.006 0.000 0.221 40 D C 0.467 176.835 176.300 0.113 0.000 0.986 40 D CA 1.135 55.197 54.000 0.103 0.000 0.899 40 D CB 0.439 41.297 40.800 0.098 0.000 0.902 40 D HN 0.318 nan 8.370 nan 0.000 0.530 41 G N -0.079 108.805 108.800 0.140 0.000 2.326 41 G HA2 -0.027 3.930 3.960 -0.006 0.000 0.413 41 G HA3 -0.027 3.930 3.960 -0.006 0.000 0.413 41 G C -1.428 173.573 174.900 0.169 0.000 1.444 41 G CA -1.152 44.037 45.100 0.148 0.000 1.002 41 G HN 0.005 nan 8.290 nan 0.000 0.649 42 F N 3.226 123.174 119.950 -0.005 0.000 2.506 42 F HA 0.499 5.021 4.527 -0.008 0.000 0.371 42 F C -1.117 174.616 175.800 -0.112 0.000 1.078 42 F CA -1.956 56.001 58.000 -0.071 0.000 1.195 42 F CB 1.199 40.098 39.000 -0.169 0.000 1.099 42 F HN 0.193 nan 8.300 nan 0.000 0.548 43 P HA 0.037 nan 4.420 nan 0.000 0.241 43 P C -0.875 176.015 177.300 -0.684 0.000 1.760 43 P CA 0.066 62.795 63.100 -0.618 0.000 1.081 43 P CB 0.111 31.324 31.700 -0.810 0.000 1.975 44 L N 3.690 124.660 121.223 -0.421 0.000 2.305 44 L HA 0.263 4.600 4.340 -0.006 0.000 0.284 44 L C -0.114 176.608 176.870 -0.247 0.000 1.013 44 L CA -0.832 53.782 54.840 -0.377 0.000 0.819 44 L CB 1.811 43.644 42.059 -0.375 0.000 1.227 44 L HN -0.121 nan 8.230 nan 0.000 0.417 45 V N 4.530 124.245 119.914 -0.331 0.000 2.644 45 V HA 0.000 4.117 4.120 -0.006 0.000 0.305 45 V C 1.479 177.591 176.094 0.031 0.000 1.053 45 V CA 1.248 63.393 62.300 -0.258 0.000 1.186 45 V CB 0.656 32.145 31.823 -0.556 0.000 0.895 45 V HN 1.023 nan 8.190 nan 0.000 0.490 46 T N -0.659 113.954 114.554 0.099 0.000 2.990 46 T HA -0.059 4.287 4.350 -0.006 0.000 0.249 46 T C 1.458 176.263 174.700 0.175 0.000 1.039 46 T CA 0.546 62.758 62.100 0.187 0.000 1.036 46 T CB -0.122 68.855 68.868 0.181 0.000 0.994 46 T HN 0.756 nan 8.240 nan 0.000 0.489 47 T N 0.431 115.048 114.554 0.104 0.000 3.227 47 T HA 0.167 4.514 4.350 -0.006 0.000 0.257 47 T C 0.397 175.102 174.700 0.009 0.000 1.162 47 T CA 0.045 62.158 62.100 0.022 0.000 1.051 47 T CB -0.690 68.148 68.868 -0.049 0.000 0.953 47 T HN 0.815 nan 8.240 nan 0.000 0.535 48 Q N -0.425 119.396 119.800 0.035 0.000 2.443 48 Q HA 0.304 4.641 4.340 -0.006 0.000 0.258 48 Q C -0.955 175.066 176.000 0.036 0.000 0.967 48 Q CA -1.042 54.776 55.803 0.024 0.000 0.951 48 Q CB 1.054 29.770 28.738 -0.036 0.000 1.459 48 Q HN 0.222 nan 8.270 nan 0.000 0.415 49 R N 2.276 122.811 120.500 0.058 0.000 2.458 49 R HA 0.320 4.657 4.340 -0.006 0.000 0.303 49 R C -1.191 175.208 176.300 0.164 0.000 1.013 49 R CA 0.139 56.301 56.100 0.104 0.000 1.026 49 R CB 0.174 30.512 30.300 0.063 0.000 0.948 49 R HN 0.754 nan 8.270 nan 0.000 0.417 50 C N 5.198 124.653 119.300 0.258 0.000 2.351 50 C HA 0.277 4.734 4.460 -0.006 0.000 0.326 50 C C -0.259 174.959 174.990 0.379 0.000 1.272 50 C CA -0.799 58.365 59.018 0.242 0.000 1.650 50 C CB 0.621 28.334 27.740 -0.047 0.000 2.257 50 C HN 0.875 nan 8.230 nan 0.000 0.505 51 H N 3.157 122.418 119.070 0.319 0.000 2.820 51 H HA 0.281 4.833 4.556 -0.007 0.000 0.278 51 H C 0.300 175.741 175.328 0.188 0.000 1.142 51 H CA -0.989 55.187 56.048 0.214 0.000 1.346 51 H CB 0.261 30.109 29.762 0.143 0.000 1.438 51 H HN 0.565 nan 8.280 nan 0.000 0.473 52 L N 3.931 125.311 121.223 0.261 0.000 2.275 52 L HA 0.004 4.340 4.340 -0.006 0.000 0.215 52 L C 2.674 179.602 176.870 0.097 0.000 1.119 52 L CA 1.076 55.995 54.840 0.132 0.000 0.790 52 L CB -0.498 41.548 42.059 -0.022 0.000 0.919 52 L HN 0.668 nan 8.230 nan 0.000 0.443 53 R N -1.133 119.368 120.500 0.001 0.000 2.112 53 R HA -0.218 4.119 4.340 -0.006 0.000 0.242 53 R C 2.289 178.657 176.300 0.112 0.000 1.137 53 R CA 2.103 58.232 56.100 0.049 0.000 0.944 53 R CB -0.326 29.808 30.300 -0.276 0.000 0.857 53 R HN 0.367 nan 8.270 nan 0.000 0.435 54 S N 0.359 116.148 115.700 0.147 0.000 2.368 54 S HA -0.107 4.360 4.470 -0.006 0.000 0.225 54 S C 1.898 176.577 174.600 0.132 0.000 1.030 54 S CA 1.264 59.583 58.200 0.198 0.000 0.999 54 S CB -0.171 63.171 63.200 0.237 0.000 0.844 54 S HN 0.280 nan 8.310 nan 0.000 0.459 55 I N 1.292 121.936 120.570 0.123 0.000 2.127 55 I HA -0.221 3.945 4.170 -0.006 0.000 0.241 55 I C 2.048 178.168 176.117 0.005 0.000 1.075 55 I CA 1.324 62.666 61.300 0.070 0.000 1.334 55 I CB -0.426 37.632 38.000 0.098 0.000 1.040 55 I HN 0.256 nan 8.210 nan 0.000 0.405 56 I N -0.207 120.354 120.570 -0.016 0.000 2.142 56 I HA -0.335 3.832 4.170 -0.006 0.000 0.240 56 I C 2.654 178.800 176.117 0.048 0.000 1.078 56 I CA 1.396 62.640 61.300 -0.094 0.000 1.343 56 I CB -0.736 37.181 38.000 -0.139 0.000 1.046 56 I HN 0.305 nan 8.210 nan 0.000 0.405 57 H N 0.342 119.527 119.070 0.192 0.000 2.387 57 H HA -0.185 4.367 4.556 -0.006 0.000 0.299 57 H C 2.117 177.560 175.328 0.192 0.000 1.090 57 H CA 1.630 57.823 56.048 0.241 0.000 1.332 57 H CB -0.227 29.588 29.762 0.088 0.000 1.386 57 H HN 0.461 nan 8.280 nan 0.000 0.516 58 E N 0.481 120.773 120.200 0.153 0.000 2.077 58 E HA -0.154 4.193 4.350 -0.006 0.000 0.193 58 E C 2.228 178.660 176.600 -0.280 0.000 0.989 58 E CA 0.702 57.076 56.400 -0.042 0.000 0.800 58 E CB -0.018 29.629 29.700 -0.088 0.000 0.746 58 E HN 0.163 nan 8.360 nan 0.000 0.452 59 L N 0.672 121.804 121.223 -0.152 0.000 2.046 59 L HA -0.156 4.180 4.340 -0.006 0.000 0.208 59 L C 2.163 179.097 176.870 0.106 0.000 1.077 59 L CA 1.322 56.133 54.840 -0.049 0.000 0.747 59 L CB -0.531 41.510 42.059 -0.030 0.000 0.896 59 L HN 0.210 nan 8.230 nan 0.000 0.432 60 L N -1.475 119.833 121.223 0.143 0.000 2.131 60 L HA -0.212 4.125 4.340 -0.006 0.000 0.210 60 L C 2.193 179.134 176.870 0.117 0.000 1.092 60 L CA 1.668 56.621 54.840 0.188 0.000 0.759 60 L CB -1.536 40.678 42.059 0.259 0.000 0.903 60 L HN 0.613 nan 8.230 nan 0.000 0.435 61 W N -0.592 120.628 121.300 -0.134 0.000 2.407 61 W HA -0.202 4.454 4.660 -0.006 0.000 0.305 61 W C 2.330 178.822 176.519 -0.044 0.000 1.196 61 W CA 0.994 58.215 57.345 -0.208 0.000 1.311 61 W CB -0.423 28.970 29.460 -0.111 0.000 1.135 61 W HN 0.052 nan 8.180 nan 0.000 0.514 62 F N 0.789 120.645 119.950 -0.157 0.000 2.095 62 F HA -0.206 4.318 4.527 -0.005 0.000 0.298 62 F C 2.339 178.042 175.800 -0.161 0.000 1.104 62 F CA 1.455 59.176 58.000 -0.465 0.000 1.232 62 F CB -1.555 37.066 39.000 -0.631 0.000 0.987 62 F HN -0.147 nan 8.300 nan 0.000 0.475 63 L N -0.551 120.867 121.223 0.326 0.000 2.187 63 L HA -0.215 4.122 4.340 -0.006 0.000 0.213 63 L C 2.299 179.336 176.870 0.279 0.000 1.100 63 L CA 0.885 55.990 54.840 0.443 0.000 0.765 63 L CB -0.566 41.774 42.059 0.469 0.000 0.904 63 L HN 0.152 nan 8.230 nan 0.000 0.437 64 Q N -0.213 119.637 119.800 0.083 0.000 2.435 64 Q HA 0.014 4.351 4.340 -0.006 0.000 0.207 64 Q C 1.722 177.655 176.000 -0.112 0.000 0.956 64 Q CA 0.930 56.711 55.803 -0.036 0.000 0.917 64 Q CB 0.144 28.825 28.738 -0.096 0.000 0.997 64 Q HN 0.577 nan 8.270 nan 0.000 0.497 65 G N 1.349 110.071 108.800 -0.130 0.000 2.148 65 G HA2 -0.229 3.728 3.960 -0.006 0.000 0.254 65 G HA3 -0.229 3.728 3.960 -0.006 0.000 0.254 65 G C -0.173 174.576 174.900 -0.253 0.000 0.981 65 G CA 0.306 45.311 45.100 -0.158 0.000 0.670 65 G HN 0.311 nan 8.290 nan 0.000 0.528 66 D N 0.480 120.662 120.400 -0.364 0.000 2.351 66 D HA 0.521 5.158 4.640 -0.006 0.000 0.251 66 D C 1.634 177.561 176.300 -0.621 0.000 1.137 66 D CA 0.879 54.658 54.000 -0.369 0.000 0.879 66 D CB 1.012 41.642 40.800 -0.283 0.000 1.181 66 D HN 0.341 nan 8.370 nan 0.000 0.448 67 T N -0.297 114.091 114.554 -0.278 0.000 3.111 67 T HA 0.131 4.477 4.350 -0.006 0.000 0.284 67 T C 0.429 175.197 174.700 0.114 0.000 0.983 67 T CA -0.676 61.291 62.100 -0.223 0.000 0.900 67 T CB 0.009 68.744 68.868 -0.221 0.000 1.132 67 T HN 0.261 nan 8.240 nan 0.000 0.531 68 N N 1.857 120.687 118.700 0.216 0.000 2.430 68 N HA 0.285 5.021 4.740 -0.006 0.000 0.292 68 N C 1.098 176.782 175.510 0.291 0.000 1.051 68 N CA -0.531 52.638 53.050 0.199 0.000 0.917 68 N CB 1.794 40.349 38.487 0.113 0.000 1.164 68 N HN 0.421 nan 8.380 nan 0.000 0.484 69 I N 0.987 121.593 120.570 0.061 0.000 3.444 69 I HA 0.066 4.232 4.170 -0.006 0.000 0.287 69 I C 1.739 177.658 176.117 -0.330 0.000 1.302 69 I CA 0.249 61.403 61.300 -0.244 0.000 1.368 69 I CB -0.189 37.558 38.000 -0.422 0.000 1.048 69 I HN 0.402 nan 8.210 nan 0.000 0.487 70 A N 2.085 124.840 122.820 -0.108 0.000 1.915 70 A HA -0.332 3.985 4.320 -0.006 0.000 0.220 70 A C 2.312 179.876 177.584 -0.034 0.000 1.198 70 A CA 2.371 54.385 52.037 -0.039 0.000 0.647 70 A CB -1.347 17.683 19.000 0.051 0.000 0.825 70 A HN 0.727 nan 8.150 nan 0.000 0.456 71 Y N 0.453 120.713 120.300 -0.067 0.000 2.165 71 Y HA -0.171 4.375 4.550 -0.006 0.000 0.286 71 Y C 1.945 177.716 175.900 -0.215 0.000 1.155 71 Y CA 1.917 59.976 58.100 -0.068 0.000 1.164 71 Y CB -0.308 38.197 38.460 0.076 0.000 0.978 71 Y HN 0.234 nan 8.280 nan 0.000 0.513 72 L N -0.826 120.134 121.223 -0.438 0.000 2.046 72 L HA -0.262 4.075 4.340 -0.006 0.000 0.208 72 L C 2.404 179.068 176.870 -0.345 0.000 1.077 72 L CA 1.774 56.292 54.840 -0.538 0.000 0.747 72 L CB -0.809 40.895 42.059 -0.591 0.000 0.896 72 L HN 0.368 nan 8.230 nan 0.000 0.432 73 H N -0.380 118.511 119.070 -0.299 0.000 2.387 73 H HA -0.155 4.398 4.556 -0.006 0.000 0.299 73 H C 2.029 177.207 175.328 -0.251 0.000 1.090 73 H CA 0.874 56.787 56.048 -0.224 0.000 1.332 73 H CB 0.243 29.924 29.762 -0.134 0.000 1.386 73 H HN 0.384 nan 8.280 nan 0.000 0.516 74 E N 0.289 120.392 120.200 -0.162 0.000 2.333 74 E HA -0.112 4.235 4.350 -0.006 0.000 0.198 74 E C 0.992 177.410 176.600 -0.304 0.000 1.007 74 E CA 0.558 56.836 56.400 -0.204 0.000 0.845 74 E CB 0.187 29.761 29.700 -0.211 0.000 0.766 74 E HN 0.442 nan 8.360 nan 0.000 0.507 75 N N 0.580 119.007 118.700 -0.454 0.000 2.204 75 N HA -0.012 4.724 4.740 -0.006 0.000 0.219 75 N C -0.330 174.944 175.510 -0.393 0.000 1.151 75 N CA 0.006 52.722 53.050 -0.557 0.000 0.867 75 N CB 0.628 38.447 38.487 -1.114 0.000 1.043 75 N HN 0.018 nan 8.380 nan 0.000 0.516 76 N N 0.779 119.324 118.700 -0.259 0.000 2.714 76 N HA -0.168 4.569 4.740 -0.006 0.000 0.253 76 N C -1.448 173.982 175.510 -0.134 0.000 1.024 76 N CA 0.285 53.234 53.050 -0.168 0.000 0.726 76 N CB -1.212 37.188 38.487 -0.144 0.000 0.908 76 N HN -0.075 nan 8.380 nan 0.000 0.542 77 V N 1.150 120.980 119.914 -0.140 0.000 2.357 77 V HA 0.373 4.489 4.120 -0.006 0.000 0.284 77 V C 1.352 177.442 176.094 -0.007 0.000 1.018 77 V CA 0.189 62.436 62.300 -0.088 0.000 0.841 77 V CB 1.437 33.169 31.823 -0.151 0.000 0.991 77 V HN 0.524 nan 8.190 nan 0.000 0.437 78 T N 0.956 115.516 114.554 0.010 0.000 3.085 78 T HA 0.133 4.479 4.350 -0.006 0.000 0.264 78 T C 1.405 176.120 174.700 0.026 0.000 1.019 78 T CA 0.291 62.424 62.100 0.054 0.000 0.910 78 T CB -0.317 68.558 68.868 0.012 0.000 1.059 78 T HN 0.605 nan 8.240 nan 0.000 0.542 79 I N -3.420 117.139 120.570 -0.019 0.000 2.850 79 I HA 0.150 4.317 4.170 -0.006 0.000 0.266 79 I C 1.391 177.433 176.117 -0.126 0.000 1.257 79 I CA 0.770 62.007 61.300 -0.104 0.000 1.465 79 I CB -0.501 37.393 38.000 -0.177 0.000 1.091 79 I HN 0.194 nan 8.210 nan 0.000 0.467 80 W N 1.221 122.550 121.300 0.048 0.000 3.127 80 W HA 0.202 4.859 4.660 -0.005 0.000 0.344 80 W C 1.508 178.132 176.519 0.175 0.000 1.151 80 W CA -0.354 57.103 57.345 0.187 0.000 1.765 80 W CB 0.153 29.653 29.460 0.066 0.000 1.085 80 W HN 0.034 nan 8.180 nan 0.000 0.596 81 D N 0.567 121.107 120.400 0.233 0.000 2.123 81 D HA -0.259 4.377 4.640 -0.006 0.000 0.196 81 D C 1.802 178.146 176.300 0.074 0.000 0.992 81 D CA 1.557 55.656 54.000 0.165 0.000 0.833 81 D CB -0.248 40.628 40.800 0.127 0.000 0.954 81 D HN 0.259 nan 8.370 nan 0.000 0.455 82 E N -1.040 119.117 120.200 -0.071 0.000 2.187 82 E HA -0.202 4.144 4.350 -0.006 0.000 0.199 82 E C 1.215 177.588 176.600 -0.380 0.000 1.004 82 E CA 1.191 57.382 56.400 -0.349 0.000 0.813 82 E CB -0.037 29.260 29.700 -0.672 0.000 0.736 82 E HN 0.477 nan 8.360 nan 0.000 0.468 83 W N -0.079 121.317 121.300 0.160 0.000 2.907 83 W HA 0.400 5.056 4.660 -0.006 0.000 0.271 83 W C 0.735 177.373 176.519 0.199 0.000 1.253 83 W CA -0.160 57.311 57.345 0.209 0.000 1.501 83 W CB 0.140 29.808 29.460 0.346 0.000 1.047 83 W HN -0.052 nan 8.180 nan 0.000 0.610 84 A N 2.020 125.066 122.820 0.377 0.000 2.386 84 A HA 0.297 4.614 4.320 -0.006 0.000 0.248 84 A C 0.217 177.902 177.584 0.168 0.000 1.082 84 A CA -0.046 52.144 52.037 0.255 0.000 0.789 84 A CB -0.029 19.090 19.000 0.198 0.000 1.025 84 A HN 0.220 nan 8.150 nan 0.000 0.490 85 D N 0.244 120.724 120.400 0.133 0.000 2.506 85 D HA 0.292 4.929 4.640 -0.006 0.000 0.272 85 D C 0.525 176.872 176.300 0.078 0.000 1.214 85 D CA -0.292 53.765 54.000 0.095 0.000 1.067 85 D CB 0.048 40.896 40.800 0.080 0.000 1.117 85 D HN 0.436 nan 8.370 nan 0.000 0.578 86 E N -0.441 119.795 120.200 0.060 0.000 2.160 86 E HA -0.181 4.166 4.350 -0.006 0.000 0.195 86 E C 1.198 177.831 176.600 0.054 0.000 0.991 86 E CA 1.451 57.883 56.400 0.052 0.000 0.810 86 E CB -0.635 29.088 29.700 0.038 0.000 0.742 86 E HN 0.538 nan 8.360 nan 0.000 0.466 87 N N -0.738 117.993 118.700 0.052 0.000 2.463 87 N HA 0.099 4.835 4.740 -0.006 0.000 0.181 87 N C 0.684 176.227 175.510 0.055 0.000 1.078 87 N CA 0.446 53.525 53.050 0.048 0.000 0.902 87 N CB 0.559 39.070 38.487 0.039 0.000 0.970 87 N HN 0.302 nan 8.380 nan 0.000 0.451 88 G N 0.549 109.389 108.800 0.066 0.000 2.141 88 G HA2 -0.198 3.759 3.960 -0.006 0.000 0.231 88 G HA3 -0.198 3.759 3.960 -0.006 0.000 0.231 88 G C -0.822 174.121 174.900 0.072 0.000 0.984 88 G CA -0.379 44.756 45.100 0.058 0.000 0.660 88 G HN 0.227 nan 8.290 nan 0.000 0.525 89 D N -0.248 120.199 120.400 0.078 0.000 2.210 89 D HA 0.544 5.181 4.640 -0.006 0.000 0.249 89 D C 1.423 177.784 176.300 0.102 0.000 1.062 89 D CA -0.284 53.761 54.000 0.075 0.000 0.891 89 D CB 1.526 42.354 40.800 0.047 0.000 1.186 89 D HN 0.141 nan 8.370 nan 0.000 0.432 90 L N 0.957 122.233 121.223 0.088 0.000 2.731 90 L HA 0.270 4.606 4.340 -0.006 0.000 0.240 90 L C 1.213 178.094 176.870 0.019 0.000 1.120 90 L CA 0.032 54.932 54.840 0.100 0.000 0.913 90 L CB 0.138 42.244 42.059 0.079 0.000 1.213 90 L HN 0.643 nan 8.230 nan 0.000 0.515 91 G N 1.300 110.089 108.800 -0.017 0.000 2.728 91 G HA2 -0.173 3.784 3.960 -0.006 0.000 0.294 91 G HA3 -0.173 3.784 3.960 -0.006 0.000 0.294 91 G C -2.516 172.312 174.900 -0.121 0.000 1.342 91 G CA -0.505 44.560 45.100 -0.060 0.000 0.866 91 G HN -0.020 nan 8.290 nan 0.000 0.534 92 P HA 0.284 nan 4.420 nan 0.000 0.238 92 P C 1.101 178.239 177.300 -0.269 0.000 1.714 92 P CA 0.650 63.631 63.100 -0.197 0.000 0.908 92 P CB -0.562 31.023 31.700 -0.191 0.000 1.893 93 V N -2.124 117.607 119.914 -0.306 0.000 3.751 93 V HA 0.017 4.133 4.120 -0.006 0.000 0.274 93 V C 1.582 177.380 176.094 -0.493 0.000 0.960 93 V CA -0.222 61.812 62.300 -0.445 0.000 0.960 93 V CB -1.112 30.449 31.823 -0.437 0.000 1.244 93 V HN 0.056 nan 8.190 nan 0.000 0.417 94 Y N 1.432 121.432 120.300 -0.500 0.000 1.949 94 Y HA -0.313 4.234 4.550 -0.005 0.000 0.232 94 Y C 2.778 178.128 175.900 -0.917 0.000 1.205 94 Y CA 2.963 60.561 58.100 -0.837 0.000 1.037 94 Y CB -1.851 35.679 38.460 -1.548 0.000 0.849 94 Y HN 0.768 nan 8.280 nan 0.000 0.517 95 G N -0.852 107.513 108.800 -0.726 0.000 2.503 95 G HA2 -0.386 3.571 3.960 -0.006 0.000 0.221 95 G HA3 -0.386 3.571 3.960 -0.006 0.000 0.221 95 G C 1.603 176.370 174.900 -0.221 0.000 1.131 95 G CA 1.550 46.353 45.100 -0.494 0.000 0.756 95 G HN 0.410 nan 8.290 nan 0.000 0.572 96 K N -0.029 120.230 120.400 -0.235 0.000 2.057 96 K HA -0.030 4.286 4.320 -0.006 0.000 0.206 96 K C 2.528 179.137 176.600 0.014 0.000 1.050 96 K CA 1.177 57.395 56.287 -0.116 0.000 0.935 96 K CB -0.161 32.245 32.500 -0.157 0.000 0.715 96 K HN 0.182 nan 8.250 nan 0.000 0.439 97 Q N -0.684 119.134 119.800 0.029 0.000 2.172 97 Q HA -0.101 4.236 4.340 -0.006 0.000 0.200 97 Q C 1.847 178.123 176.000 0.461 0.000 0.964 97 Q CA 1.142 57.078 55.803 0.222 0.000 0.855 97 Q CB -0.354 28.499 28.738 0.192 0.000 0.918 97 Q HN 0.420 nan 8.270 nan 0.000 0.444 98 W N 1.152 122.530 121.300 0.131 0.000 2.381 98 W HA -0.057 4.599 4.660 -0.006 0.000 0.301 98 W C 1.979 178.582 176.519 0.140 0.000 1.205 98 W CA 0.711 58.149 57.345 0.156 0.000 1.285 98 W CB -0.125 29.435 29.460 0.165 0.000 1.133 98 W HN 0.112 nan 8.180 nan 0.000 0.521 99 R N -1.214 119.490 120.500 0.340 0.000 2.307 99 R HA 0.343 4.680 4.340 -0.006 0.000 0.200 99 R C 0.475 176.862 176.300 0.145 0.000 0.893 99 R CA 0.848 57.065 56.100 0.195 0.000 1.042 99 R CB -0.110 30.246 30.300 0.093 0.000 1.059 99 R HN 0.001 nan 8.270 nan 0.000 0.530 100 A N 0.352 123.281 122.820 0.182 0.000 3.339 100 A HA 0.117 4.433 4.320 -0.006 0.000 0.219 100 A C -1.027 176.747 177.584 0.316 0.000 0.974 100 A CA -0.659 51.511 52.037 0.221 0.000 1.050 100 A CB -0.170 18.881 19.000 0.085 0.000 1.271 100 A HN 0.311 nan 8.150 nan 0.000 0.565 101 W N 3.471 124.831 121.300 0.101 0.000 2.489 101 W HA 0.264 4.920 4.660 -0.006 0.000 0.327 101 W C -2.932 173.588 176.519 0.002 0.000 1.436 101 W CA -1.436 55.941 57.345 0.053 0.000 1.315 101 W CB 0.621 30.103 29.460 0.036 0.000 1.373 101 W HN 0.301 nan 8.180 nan 0.000 0.557 102 P HA 0.099 nan 4.420 nan 0.000 0.286 102 P C -0.125 177.155 177.300 -0.033 0.000 1.269 102 P CA 0.154 63.157 63.100 -0.162 0.000 0.787 102 P CB 1.243 32.836 31.700 -0.177 0.000 0.920 103 T N 0.428 114.967 114.554 -0.025 0.000 2.927 103 T HA 0.440 4.787 4.350 -0.006 0.000 0.281 103 T C -1.798 172.893 174.700 -0.016 0.000 0.998 103 T CA -2.086 60.053 62.100 0.065 0.000 1.019 103 T CB 0.493 69.397 68.868 0.059 0.000 1.061 103 T HN 0.085 nan 8.240 nan 0.000 0.518 104 P HA -0.014 nan 4.420 nan 0.000 0.222 104 P C 0.902 178.194 177.300 -0.013 0.000 1.147 104 P CA 0.764 63.862 63.100 -0.004 0.000 0.790 104 P CB 0.004 31.712 31.700 0.015 0.000 0.780 105 D N -1.825 118.568 120.400 -0.012 0.000 2.325 105 D HA 0.095 4.732 4.640 -0.006 0.000 0.225 105 D C 1.169 177.454 176.300 -0.025 0.000 1.096 105 D CA 0.429 54.421 54.000 -0.013 0.000 0.844 105 D CB -0.491 40.306 40.800 -0.004 0.000 0.925 105 D HN 0.204 nan 8.370 nan 0.000 0.513 106 G N 0.828 109.595 108.800 -0.055 0.000 2.157 106 G HA2 -0.275 3.682 3.960 -0.006 0.000 0.239 106 G HA3 -0.275 3.682 3.960 -0.006 0.000 0.239 106 G C 0.251 175.090 174.900 -0.102 0.000 0.982 106 G CA -0.252 44.808 45.100 -0.067 0.000 0.650 106 G HN 0.409 nan 8.290 nan 0.000 0.527 107 R N -0.696 119.726 120.500 -0.130 0.000 2.596 107 R HA 0.676 5.013 4.340 -0.006 0.000 0.267 107 R C -0.700 175.422 176.300 -0.297 0.000 1.026 107 R CA -0.683 55.356 56.100 -0.101 0.000 1.087 107 R CB 0.671 30.958 30.300 -0.022 0.000 1.132 107 R HN 0.404 nan 8.270 nan 0.000 0.531 108 H N 0.599 119.708 119.070 0.065 0.000 2.727 108 H HA 0.290 4.843 4.556 -0.006 0.000 0.330 108 H C -0.614 174.771 175.328 0.094 0.000 0.986 108 H CA -0.560 55.540 56.048 0.086 0.000 1.251 108 H CB 1.084 30.874 29.762 0.047 0.000 1.493 108 H HN 0.163 nan 8.280 nan 0.000 0.515 109 I N 2.395 123.087 120.570 0.204 0.000 2.325 109 I HA 0.045 4.212 4.170 -0.006 0.000 0.291 109 I C 0.455 176.660 176.117 0.147 0.000 1.019 109 I CA -0.556 60.822 61.300 0.131 0.000 1.302 109 I CB 0.823 38.842 38.000 0.033 0.000 1.401 109 I HN 0.655 nan 8.210 nan 0.000 0.485 110 D N 6.364 126.826 120.400 0.103 0.000 2.453 110 D HA 0.135 4.772 4.640 -0.006 0.000 0.223 110 D C 1.013 177.366 176.300 0.088 0.000 1.183 110 D CA -0.051 54.018 54.000 0.114 0.000 0.933 110 D CB 0.739 41.599 40.800 0.099 0.000 1.038 110 D HN 0.457 nan 8.370 nan 0.000 0.513 111 Q N 2.570 122.421 119.800 0.085 0.000 2.172 111 Q HA -0.088 4.249 4.340 -0.006 0.000 0.200 111 Q C 1.644 177.644 176.000 -0.000 0.000 0.964 111 Q CA 0.571 56.369 55.803 -0.008 0.000 0.855 111 Q CB 0.539 29.238 28.738 -0.065 0.000 0.918 111 Q HN 0.567 nan 8.270 nan 0.000 0.444 112 I N 0.597 121.229 120.570 0.102 0.000 2.163 112 I HA -0.204 3.963 4.170 -0.006 0.000 0.240 112 I C 2.161 178.340 176.117 0.103 0.000 1.081 112 I CA 1.530 62.902 61.300 0.120 0.000 1.353 112 I CB -1.409 36.782 38.000 0.317 0.000 1.054 112 I HN 0.168 nan 8.210 nan 0.000 0.407 113 T N 0.608 115.283 114.554 0.201 0.000 2.746 113 T HA -0.146 4.200 4.350 -0.006 0.000 0.267 113 T C 1.910 176.637 174.700 0.044 0.000 1.039 113 T CA 1.967 64.157 62.100 0.149 0.000 1.142 113 T CB -0.386 68.611 68.868 0.215 0.000 0.866 113 T HN 0.335 nan 8.240 nan 0.000 0.444 114 T N 1.844 116.412 114.554 0.025 0.000 2.665 114 T HA -0.116 4.231 4.350 -0.006 0.000 0.268 114 T C 2.120 176.792 174.700 -0.046 0.000 1.035 114 T CA 1.096 63.185 62.100 -0.019 0.000 1.151 114 T CB -0.651 68.190 68.868 -0.045 0.000 0.862 114 T HN 0.130 nan 8.240 nan 0.000 0.438 115 V N 1.016 120.891 119.914 -0.065 0.000 2.407 115 V HA -0.110 4.006 4.120 -0.006 0.000 0.248 115 V C 2.433 178.444 176.094 -0.139 0.000 1.055 115 V CA 1.425 63.664 62.300 -0.102 0.000 1.049 115 V CB -0.519 31.237 31.823 -0.112 0.000 0.662 115 V HN 0.419 nan 8.190 nan 0.000 0.455 116 L N -0.275 120.876 121.223 -0.121 0.000 2.056 116 L HA -0.185 4.152 4.340 -0.006 0.000 0.207 116 L C 2.235 179.055 176.870 -0.082 0.000 1.078 116 L CA 1.979 56.745 54.840 -0.123 0.000 0.749 116 L CB -0.666 41.331 42.059 -0.103 0.000 0.901 116 L HN 0.442 nan 8.230 nan 0.000 0.433 117 N N -0.804 117.865 118.700 -0.052 0.000 2.069 117 N HA -0.247 4.489 4.740 -0.006 0.000 0.191 117 N C 1.800 177.283 175.510 -0.045 0.000 1.031 117 N CA 1.223 54.251 53.050 -0.037 0.000 0.852 117 N CB -0.081 38.392 38.487 -0.022 0.000 1.018 117 N HN 0.436 nan 8.380 nan 0.000 0.423 118 Q N 0.665 120.433 119.800 -0.053 0.000 2.079 118 Q HA -0.049 4.288 4.340 -0.006 0.000 0.200 118 Q C 2.146 178.112 176.000 -0.057 0.000 0.974 118 Q CA 0.870 56.643 55.803 -0.049 0.000 0.840 118 Q CB -0.066 28.645 28.738 -0.045 0.000 0.898 118 Q HN 0.420 nan 8.270 nan 0.000 0.430 119 L N 0.404 121.578 121.223 -0.081 0.000 2.131 119 L HA -0.191 4.146 4.340 -0.006 0.000 0.210 119 L C 2.065 178.894 176.870 -0.069 0.000 1.092 119 L CA 1.224 56.011 54.840 -0.088 0.000 0.759 119 L CB -0.146 41.828 42.059 -0.143 0.000 0.903 119 L HN 0.142 nan 8.230 nan 0.000 0.435 120 K N -0.693 119.670 120.400 -0.062 0.000 2.166 120 K HA 0.021 4.337 4.320 -0.006 0.000 0.201 120 K C 1.616 178.193 176.600 -0.038 0.000 1.052 120 K CA 0.699 56.957 56.287 -0.047 0.000 0.969 120 K CB 0.148 32.623 32.500 -0.043 0.000 0.761 120 K HN 0.234 nan 8.250 nan 0.000 0.459 121 N N 0.281 118.959 118.700 -0.037 0.000 2.414 121 N HA -0.056 4.681 4.740 -0.006 0.000 0.177 121 N C -0.294 175.197 175.510 -0.031 0.000 1.062 121 N CA 0.763 53.795 53.050 -0.030 0.000 0.890 121 N CB 0.627 39.098 38.487 -0.026 0.000 1.070 121 N HN 0.041 nan 8.380 nan 0.000 0.454 122 D N 0.297 120.676 120.400 -0.035 0.000 2.849 122 D HA 0.184 4.821 4.640 -0.006 0.000 0.314 122 D C -1.978 174.297 176.300 -0.042 0.000 1.210 122 D CA -1.579 52.400 54.000 -0.034 0.000 0.756 122 D CB 0.934 41.716 40.800 -0.029 0.000 1.222 122 D HN -0.069 nan 8.370 nan 0.000 0.521 123 P HA -0.072 nan 4.420 nan 0.000 0.221 123 P C 0.450 177.697 177.300 -0.088 0.000 1.145 123 P CA 0.784 63.845 63.100 -0.065 0.000 0.795 123 P CB 0.496 32.156 31.700 -0.068 0.000 0.775 124 D N -0.519 119.835 120.400 -0.077 0.000 2.349 124 D HA -0.007 4.630 4.640 -0.006 0.000 0.224 124 D C 0.813 177.080 176.300 -0.055 0.000 1.029 124 D CA 0.372 54.319 54.000 -0.089 0.000 0.879 124 D CB -0.189 40.572 40.800 -0.065 0.000 0.906 124 D HN 0.129 nan 8.370 nan 0.000 0.528 125 S N 0.479 116.158 115.700 -0.034 0.000 2.558 125 S HA -0.009 4.458 4.470 -0.006 0.000 0.293 125 S C 1.061 175.673 174.600 0.020 0.000 1.292 125 S CA -0.082 58.113 58.200 -0.009 0.000 1.063 125 S CB 0.592 63.786 63.200 -0.010 0.000 0.831 125 S HN 0.102 nan 8.310 nan 0.000 0.499 126 R N 2.569 123.089 120.500 0.033 0.000 2.466 126 R HA 0.202 4.539 4.340 -0.006 0.000 0.279 126 R C 0.383 176.715 176.300 0.054 0.000 0.976 126 R CA 0.044 56.184 56.100 0.067 0.000 1.081 126 R CB 0.202 30.540 30.300 0.064 0.000 1.215 126 R HN 0.581 nan 8.270 nan 0.000 0.546 127 R N 0.572 121.090 120.500 0.030 0.000 2.690 127 R HA 0.298 4.635 4.340 -0.006 0.000 0.419 127 R C -0.361 175.932 176.300 -0.011 0.000 1.090 127 R CA -0.193 55.912 56.100 0.007 0.000 1.064 127 R CB 0.507 30.800 30.300 -0.011 0.000 1.391 127 R HN 0.041 nan 8.270 nan 0.000 0.586 128 I N 2.385 122.970 120.570 0.025 0.000 2.243 128 I HA 0.255 4.422 4.170 -0.006 0.000 0.297 128 I C -0.133 175.990 176.117 0.010 0.000 1.161 128 I CA 0.120 61.443 61.300 0.038 0.000 1.298 128 I CB 0.023 38.093 38.000 0.118 0.000 1.475 128 I HN 0.118 nan 8.210 nan 0.000 0.561 129 I N 5.343 125.831 120.570 -0.137 0.000 2.689 129 I HA 0.507 4.673 4.170 -0.006 0.000 0.299 129 I C -0.616 175.193 176.117 -0.514 0.000 1.059 129 I CA -0.996 60.084 61.300 -0.366 0.000 1.055 129 I CB 2.858 40.612 38.000 -0.409 0.000 1.243 129 I HN 0.029 nan 8.210 nan 0.000 0.425 130 V N 3.516 122.911 119.914 -0.865 0.000 2.531 130 V HA 0.428 4.545 4.120 -0.006 0.000 0.301 130 V C -0.402 175.191 176.094 -0.835 0.000 1.034 130 V CA -0.462 61.298 62.300 -0.899 0.000 0.865 130 V CB 1.857 32.850 31.823 -1.384 0.000 0.995 130 V HN 0.758 nan 8.190 nan 0.000 0.424 131 S N 3.068 118.548 115.700 -0.366 0.000 2.502 131 S HA 0.745 5.211 4.470 -0.006 0.000 0.304 131 S C 0.518 175.377 174.600 0.432 0.000 1.097 131 S CA 0.240 58.461 58.200 0.035 0.000 1.045 131 S CB 1.892 65.195 63.200 0.170 0.000 1.019 131 S HN 1.014 nan 8.310 nan 0.000 0.481 132 A N 4.362 127.517 122.820 0.558 0.000 2.390 132 A HA 0.264 4.581 4.320 -0.006 0.000 0.232 132 A C 0.415 178.216 177.584 0.361 0.000 1.233 132 A CA -0.475 51.861 52.037 0.499 0.000 0.907 132 A CB 0.002 19.299 19.000 0.495 0.000 0.967 132 A HN 0.859 nan 8.150 nan 0.000 0.512 133 W N 2.333 123.839 121.300 0.344 0.000 1.864 133 W HA 0.220 4.876 4.660 -0.006 0.000 0.425 133 W C -0.529 176.110 176.519 0.199 0.000 0.791 133 W CA -0.559 56.923 57.345 0.227 0.000 1.650 133 W CB 0.026 29.637 29.460 0.251 0.000 1.791 133 W HN 0.241 nan 8.180 nan 0.000 0.266 134 N N 3.065 121.574 118.700 -0.319 0.000 2.521 134 N HA 0.025 4.762 4.740 -0.006 0.000 0.236 134 N C 0.947 176.145 175.510 -0.520 0.000 1.067 134 N CA 0.043 52.709 53.050 -0.639 0.000 0.939 134 N CB 1.026 38.809 38.487 -1.173 0.000 1.201 134 N HN 0.101 nan 8.380 nan 0.000 0.511 135 V N 2.991 122.732 119.914 -0.289 0.000 2.370 135 V HA -0.224 3.893 4.120 -0.006 0.000 0.252 135 V C 2.213 178.181 176.094 -0.210 0.000 1.068 135 V CA 2.347 64.515 62.300 -0.219 0.000 1.061 135 V CB -0.858 30.981 31.823 0.026 0.000 0.656 135 V HN 0.727 nan 8.190 nan 0.000 0.455 136 G N -1.176 107.502 108.800 -0.204 0.000 2.598 136 G HA2 -0.111 3.846 3.960 -0.006 0.000 0.215 136 G HA3 -0.111 3.846 3.960 -0.006 0.000 0.215 136 G C 1.235 176.006 174.900 -0.216 0.000 1.131 136 G CA 0.397 45.392 45.100 -0.175 0.000 0.785 136 G HN 0.601 nan 8.290 nan 0.000 0.539 137 E N -0.535 119.483 120.200 -0.303 0.000 2.562 137 E HA 0.154 4.501 4.350 -0.006 0.000 0.214 137 E C 1.557 177.984 176.600 -0.289 0.000 0.979 137 E CA -0.504 55.726 56.400 -0.284 0.000 1.002 137 E CB 0.378 29.878 29.700 -0.334 0.000 1.048 137 E HN 0.143 nan 8.360 nan 0.000 0.488 138 L N 1.959 122.983 121.223 -0.332 0.000 2.043 138 L HA -0.219 4.118 4.340 -0.006 0.000 0.212 138 L C 1.705 178.448 176.870 -0.212 0.000 1.075 138 L CA 1.834 56.466 54.840 -0.346 0.000 0.752 138 L CB -0.546 41.274 42.059 -0.398 0.000 0.891 138 L HN 0.102 nan 8.230 nan 0.000 0.432 139 D N -0.677 119.633 120.400 -0.151 0.000 2.218 139 D HA -0.175 4.461 4.640 -0.006 0.000 0.204 139 D C 2.005 178.259 176.300 -0.077 0.000 0.976 139 D CA 0.937 54.883 54.000 -0.090 0.000 0.853 139 D CB 0.064 40.825 40.800 -0.066 0.000 0.939 139 D HN 0.341 nan 8.370 nan 0.000 0.481 140 K N -0.498 119.840 120.400 -0.103 0.000 2.400 140 K HA 0.151 4.468 4.320 -0.006 0.000 0.194 140 K C 0.814 177.363 176.600 -0.085 0.000 1.033 140 K CA 0.072 56.309 56.287 -0.084 0.000 1.021 140 K CB 0.327 32.769 32.500 -0.096 0.000 0.808 140 K HN 0.096 nan 8.250 nan 0.000 0.505 141 M N 0.246 119.774 119.600 -0.121 0.000 2.211 141 M HA 0.158 4.635 4.480 -0.006 0.000 0.356 141 M C 1.242 177.510 176.300 -0.053 0.000 1.216 141 M CA -0.299 54.926 55.300 -0.124 0.000 1.134 141 M CB 1.386 33.859 32.600 -0.213 0.000 1.564 141 M HN 0.065 nan 8.290 nan 0.000 0.463 142 A N 3.732 126.554 122.820 0.003 0.000 1.986 142 A HA -0.009 4.307 4.320 -0.006 0.000 0.220 142 A C 0.505 178.114 177.584 0.041 0.000 1.171 142 A CA 1.532 53.636 52.037 0.112 0.000 0.640 142 A CB -0.509 18.640 19.000 0.248 0.000 0.811 142 A HN 0.707 nan 8.150 nan 0.000 0.451 143 L N -6.209 114.955 121.223 -0.097 0.000 2.556 143 L HA 0.805 5.142 4.340 -0.006 0.000 0.257 143 L C -0.347 176.425 176.870 -0.162 0.000 0.955 143 L CA -1.160 53.579 54.840 -0.169 0.000 0.850 143 L CB 0.860 42.639 42.059 -0.466 0.000 1.398 143 L HN 0.204 nan 8.230 nan 0.000 0.412 144 A N 1.673 124.439 122.820 -0.091 0.000 2.488 144 A HA 0.703 5.020 4.320 -0.006 0.000 0.249 144 A C -2.226 175.365 177.584 0.012 0.000 1.083 144 A CA -1.025 50.960 52.037 -0.087 0.000 0.768 144 A CB -0.805 18.235 19.000 0.068 0.000 1.017 144 A HN 0.687 nan 8.150 nan 0.000 0.496 145 P HA -0.003 nan 4.420 nan 0.000 0.263 145 P C 0.602 178.112 177.300 0.351 0.000 1.175 145 P CA -0.093 62.995 63.100 -0.019 0.000 0.761 145 P CB 0.522 32.226 31.700 0.007 0.000 0.794 146 C N 3.258 122.797 119.300 0.398 0.000 2.513 146 C HA 0.075 4.531 4.460 -0.006 0.000 0.292 146 C C 0.929 176.206 174.990 0.478 0.000 1.359 146 C CA 0.312 59.586 59.018 0.427 0.000 1.778 146 C CB -1.492 26.524 27.740 0.460 0.000 2.180 146 C HN 0.705 nan 8.230 nan 0.000 0.509 147 H N -0.627 118.778 119.070 0.558 0.000 2.818 147 H HA 0.670 5.223 4.556 -0.005 0.000 0.269 147 H C 0.565 176.295 175.328 0.669 0.000 1.277 147 H CA 0.225 56.562 56.048 0.482 0.000 1.290 147 H CB 0.550 30.568 29.762 0.427 0.000 1.479 147 H HN 0.228 nan 8.280 nan 0.000 0.507 148 A N 3.359 126.547 122.820 0.613 0.000 2.030 148 A HA 0.176 4.492 4.320 -0.006 0.000 0.215 148 A C -0.027 177.994 177.584 0.728 0.000 1.164 148 A CA 0.345 52.781 52.037 0.666 0.000 0.697 148 A CB 0.077 19.422 19.000 0.576 0.000 0.827 148 A HN 0.613 nan 8.150 nan 0.000 0.457 149 F N -0.162 120.064 119.950 0.460 0.000 2.622 149 F HA 0.509 5.032 4.527 -0.006 0.000 0.318 149 F C -1.833 174.175 175.800 0.347 0.000 1.135 149 F CA -1.826 56.364 58.000 0.316 0.000 1.015 149 F CB 1.264 40.362 39.000 0.164 0.000 1.275 149 F HN 0.163 nan 8.300 nan 0.000 0.457 150 F N 3.174 123.011 119.950 -0.188 0.000 2.601 150 F HA 0.700 5.224 4.527 -0.005 0.000 0.309 150 F C -1.492 174.089 175.800 -0.365 0.000 1.089 150 F CA -0.929 56.956 58.000 -0.192 0.000 0.940 150 F CB 1.727 40.617 39.000 -0.184 0.000 1.273 150 F HN 0.603 nan 8.300 nan 0.000 0.450 151 Q N 2.134 121.852 119.800 -0.135 0.000 2.375 151 Q HA 0.602 4.939 4.340 -0.006 0.000 0.271 151 Q C -2.101 173.779 176.000 -0.200 0.000 1.074 151 Q CA -0.673 55.034 55.803 -0.161 0.000 0.808 151 Q CB 2.176 30.915 28.738 0.001 0.000 1.327 151 Q HN 0.730 nan 8.270 nan 0.000 0.441 152 F N 1.889 121.905 119.950 0.109 0.000 2.450 152 F HA 0.564 5.088 4.527 -0.006 0.000 0.328 152 F C -0.693 175.228 175.800 0.201 0.000 1.068 152 F CA -0.490 57.604 58.000 0.157 0.000 1.007 152 F CB 1.344 40.408 39.000 0.107 0.000 1.251 152 F HN 0.519 nan 8.300 nan 0.000 0.492 153 Y N 0.530 120.982 120.300 0.253 0.000 2.482 153 Y HA 0.656 5.203 4.550 -0.006 0.000 0.334 153 Y C -2.021 173.949 175.900 0.117 0.000 1.091 153 Y CA -1.018 57.163 58.100 0.136 0.000 1.027 153 Y CB 1.511 40.024 38.460 0.089 0.000 1.306 153 Y HN 0.341 nan 8.280 nan 0.000 0.446 154 V N 4.781 124.481 119.914 -0.357 0.000 2.540 154 V HA 0.961 5.078 4.120 -0.006 0.000 0.302 154 V C -0.810 175.003 176.094 -0.469 0.000 1.035 154 V CA -0.210 61.937 62.300 -0.256 0.000 0.873 154 V CB 1.339 33.077 31.823 -0.142 0.000 0.992 154 V HN 0.965 nan 8.190 nan 0.000 0.428 155 A N 2.836 125.520 122.820 -0.227 0.000 2.491 155 A HA 0.682 4.999 4.320 -0.006 0.000 0.293 155 A C -0.432 177.137 177.584 -0.024 0.000 1.047 155 A CA -0.489 51.459 52.037 -0.147 0.000 0.735 155 A CB 1.049 20.017 19.000 -0.053 0.000 1.281 155 A HN 0.850 nan 8.150 nan 0.000 0.398 156 D N 1.600 121.986 120.400 -0.024 0.000 2.708 156 D HA -0.192 4.445 4.640 -0.006 0.000 0.236 156 D C 1.152 177.454 176.300 0.003 0.000 1.146 156 D CA 2.742 56.742 54.000 -0.001 0.000 0.662 156 D CB -1.290 39.522 40.800 0.020 0.000 1.059 156 D HN 2.240 nan 8.370 nan 0.000 0.428 157 G N -0.476 108.318 108.800 -0.010 0.000 2.166 157 G HA2 -0.378 3.579 3.960 -0.006 0.000 0.260 157 G HA3 -0.378 3.579 3.960 -0.006 0.000 0.260 157 G C 0.217 175.124 174.900 0.011 0.000 0.986 157 G CA 0.936 46.034 45.100 -0.003 0.000 0.683 157 G HN 0.499 nan 8.290 nan 0.000 0.527 158 K N -0.509 119.905 120.400 0.024 0.000 2.292 158 K HA 0.632 4.949 4.320 -0.006 0.000 0.257 158 K C -0.547 176.100 176.600 0.077 0.000 0.940 158 K CA -1.061 55.257 56.287 0.052 0.000 0.811 158 K CB 2.125 34.669 32.500 0.075 0.000 1.120 158 K HN 0.083 nan 8.250 nan 0.000 0.428 159 L N 2.304 123.579 121.223 0.086 0.000 2.260 159 L HA 0.313 4.649 4.340 -0.006 0.000 0.289 159 L C -0.754 176.245 176.870 0.214 0.000 1.057 159 L CA 0.522 55.447 54.840 0.141 0.000 0.811 159 L CB 1.029 43.149 42.059 0.102 0.000 1.184 159 L HN 0.509 nan 8.230 nan 0.000 0.429 160 S N 3.469 119.351 115.700 0.303 0.000 2.664 160 S HA 0.737 5.203 4.470 -0.006 0.000 0.304 160 S C -1.250 173.542 174.600 0.321 0.000 1.099 160 S CA -0.589 57.785 58.200 0.289 0.000 1.003 160 S CB 1.657 65.014 63.200 0.261 0.000 1.092 160 S HN 0.825 nan 8.310 nan 0.000 0.525 161 C N 1.900 121.337 119.300 0.228 0.000 2.891 161 C HA 0.648 5.105 4.460 -0.006 0.000 0.342 161 C C -1.414 173.603 174.990 0.046 0.000 1.126 161 C CA -0.366 58.711 59.018 0.097 0.000 1.322 161 C CB 0.982 28.799 27.740 0.128 0.000 1.763 161 C HN 0.973 nan 8.230 nan 0.000 0.491 162 Q N 4.053 123.819 119.800 -0.057 0.000 2.330 162 Q HA 0.708 5.044 4.340 -0.006 0.000 0.269 162 Q C -1.635 174.331 176.000 -0.056 0.000 1.022 162 Q CA -0.618 55.108 55.803 -0.129 0.000 0.796 162 Q CB 1.752 30.419 28.738 -0.119 0.000 1.271 162 Q HN 0.810 nan 8.270 nan 0.000 0.450 163 L N 4.345 125.475 121.223 -0.156 0.000 2.317 163 L HA 0.485 4.822 4.340 -0.006 0.000 0.281 163 L C -1.874 174.890 176.870 -0.177 0.000 1.024 163 L CA -0.485 54.292 54.840 -0.106 0.000 0.810 163 L CB 1.327 43.248 42.059 -0.230 0.000 1.240 163 L HN 0.712 nan 8.230 nan 0.000 0.427 164 Y N 3.994 124.251 120.300 -0.072 0.000 2.342 164 Y HA 0.463 5.010 4.550 -0.005 0.000 0.338 164 Y C -0.503 175.343 175.900 -0.089 0.000 0.965 164 Y CA -0.223 57.781 58.100 -0.160 0.000 1.159 164 Y CB 1.045 39.460 38.460 -0.074 0.000 1.157 164 Y HN 0.741 nan 8.280 nan 0.000 0.486 165 Q N 6.710 126.088 119.800 -0.702 0.000 2.368 165 Q HA 0.270 4.606 4.340 -0.006 0.000 0.263 165 Q C 0.799 176.586 176.000 -0.354 0.000 1.009 165 Q CA -0.700 54.951 55.803 -0.253 0.000 0.818 165 Q CB 0.878 29.594 28.738 -0.037 0.000 1.239 165 Q HN 0.962 nan 8.270 nan 0.000 0.464 166 R N 1.447 121.950 120.500 0.006 0.000 2.148 166 R HA 0.042 4.378 4.340 -0.006 0.000 0.227 166 R C 0.293 176.689 176.300 0.161 0.000 1.103 166 R CA 0.893 57.062 56.100 0.116 0.000 0.983 166 R CB 0.213 30.630 30.300 0.195 0.000 0.874 166 R HN 0.310 nan 8.270 nan 0.000 0.451 167 S N -0.719 115.112 115.700 0.218 0.000 2.548 167 S HA 0.468 4.935 4.470 -0.006 0.000 0.276 167 S C -1.703 173.072 174.600 0.293 0.000 1.129 167 S CA -0.765 57.618 58.200 0.305 0.000 0.931 167 S CB 1.998 65.408 63.200 0.351 0.000 1.068 167 S HN 0.368 nan 8.310 nan 0.000 0.480 168 C N 4.544 123.944 119.300 0.167 0.000 2.607 168 C HA 0.572 5.029 4.460 -0.006 0.000 0.350 168 C C -1.203 173.530 174.990 -0.428 0.000 1.101 168 C CA -0.615 58.433 59.018 0.050 0.000 1.282 168 C CB 0.791 28.713 27.740 0.304 0.000 1.825 168 C HN 0.959 nan 8.230 nan 0.000 0.460 169 D N 4.338 124.657 120.400 -0.135 0.000 2.365 169 D HA 0.181 4.818 4.640 -0.006 0.000 0.237 169 D C 1.156 177.505 176.300 0.082 0.000 1.190 169 D CA 0.070 54.064 54.000 -0.011 0.000 0.867 169 D CB 1.479 42.512 40.800 0.388 0.000 1.050 169 D HN 0.485 nan 8.370 nan 0.000 0.491 170 V N 4.599 124.524 119.914 0.018 0.000 2.469 170 V HA -0.211 3.905 4.120 -0.006 0.000 0.251 170 V C 1.936 178.132 176.094 0.169 0.000 1.064 170 V CA 1.281 63.603 62.300 0.038 0.000 1.066 170 V CB -0.712 31.066 31.823 -0.076 0.000 0.667 170 V HN 0.529 nan 8.190 nan 0.000 0.461 171 F N -0.572 119.471 119.950 0.155 0.000 2.147 171 F HA 0.029 4.551 4.527 -0.007 0.000 0.291 171 F C 1.937 177.844 175.800 0.179 0.000 1.093 171 F CA 1.383 59.491 58.000 0.179 0.000 1.263 171 F CB 0.070 39.177 39.000 0.179 0.000 1.036 171 F HN 0.042 nan 8.300 nan 0.000 0.481 172 L N -0.569 120.909 121.223 0.426 0.000 2.298 172 L HA 0.310 4.647 4.340 -0.006 0.000 0.209 172 L C 2.251 179.340 176.870 0.365 0.000 1.084 172 L CA 1.578 56.647 54.840 0.381 0.000 0.816 172 L CB -0.820 41.495 42.059 0.427 0.000 0.967 172 L HN 0.213 nan 8.230 nan 0.000 0.460 173 G N -1.531 107.449 108.800 0.300 0.000 2.570 173 G HA2 -0.085 3.872 3.960 -0.006 0.000 0.209 173 G HA3 -0.085 3.872 3.960 -0.006 0.000 0.209 173 G C 1.423 176.436 174.900 0.189 0.000 1.168 173 G CA 0.405 45.681 45.100 0.295 0.000 0.831 173 G HN 0.205 nan 8.290 nan 0.000 0.564 174 L N 1.992 123.255 121.223 0.066 0.000 1.997 174 L HA -0.038 4.299 4.340 -0.006 0.000 0.216 174 L C 0.045 176.743 176.870 -0.287 0.000 1.074 174 L CA 2.279 57.060 54.840 -0.099 0.000 0.763 174 L CB -1.087 40.900 42.059 -0.120 0.000 0.890 174 L HN 0.106 nan 8.230 nan 0.000 0.434 175 P HA -0.201 nan 4.420 nan 0.000 0.216 175 P C 1.520 178.403 177.300 -0.696 0.000 1.154 175 P CA 1.793 64.397 63.100 -0.827 0.000 0.865 175 P CB -0.183 30.826 31.700 -1.151 0.000 0.789 176 F N -0.897 118.957 119.950 -0.160 0.000 2.293 176 F HA -0.033 4.491 4.527 -0.005 0.000 0.297 176 F C 1.986 177.738 175.800 -0.080 0.000 1.089 176 F CA 1.108 59.048 58.000 -0.100 0.000 1.377 176 F CB -1.660 37.315 39.000 -0.042 0.000 1.051 176 F HN -0.070 nan 8.300 nan 0.000 0.511 177 N N 0.649 119.403 118.700 0.089 0.000 2.188 177 N HA -0.114 4.623 4.740 -0.006 0.000 0.184 177 N C 1.855 177.400 175.510 0.059 0.000 1.018 177 N CA 1.179 54.296 53.050 0.113 0.000 0.858 177 N CB -0.204 38.411 38.487 0.213 0.000 0.989 177 N HN 0.169 nan 8.380 nan 0.000 0.426 178 I N 1.047 121.551 120.570 -0.110 0.000 2.142 178 I HA -0.242 3.925 4.170 -0.006 0.000 0.240 178 I C 2.471 178.315 176.117 -0.454 0.000 1.078 178 I CA 0.961 62.108 61.300 -0.255 0.000 1.343 178 I CB -0.430 37.290 38.000 -0.466 0.000 1.046 178 I HN 0.160 nan 8.210 nan 0.000 0.405 179 A N -0.202 122.372 122.820 -0.410 0.000 1.940 179 A HA -0.252 4.065 4.320 -0.006 0.000 0.219 179 A C 2.486 179.963 177.584 -0.179 0.000 1.176 179 A CA 2.281 54.097 52.037 -0.368 0.000 0.631 179 A CB -0.792 18.104 19.000 -0.174 0.000 0.814 179 A HN 0.432 nan 8.150 nan 0.000 0.446 180 S N -1.713 113.895 115.700 -0.154 0.000 2.348 180 S HA -0.172 4.295 4.470 -0.006 0.000 0.221 180 S C 1.909 176.301 174.600 -0.347 0.000 1.033 180 S CA 1.616 59.705 58.200 -0.185 0.000 1.010 180 S CB -0.516 62.594 63.200 -0.149 0.000 0.891 180 S HN 0.613 nan 8.310 nan 0.000 0.442 181 Y N 1.508 121.573 120.300 -0.391 0.000 2.314 181 Y HA 0.170 4.716 4.550 -0.006 0.000 0.293 181 Y C 2.661 178.213 175.900 -0.580 0.000 1.129 181 Y CA 0.714 58.488 58.100 -0.544 0.000 1.201 181 Y CB -0.619 37.361 38.460 -0.800 0.000 0.999 181 Y HN 0.382 nan 8.280 nan 0.000 0.541 182 A N -0.331 122.157 122.820 -0.552 0.000 1.933 182 A HA -0.178 4.138 4.320 -0.006 0.000 0.218 182 A C 2.127 179.791 177.584 0.134 0.000 1.175 182 A CA 1.479 53.338 52.037 -0.296 0.000 0.628 182 A CB -0.965 17.717 19.000 -0.531 0.000 0.814 182 A HN 0.397 nan 8.150 nan 0.000 0.444 183 L N -0.841 120.450 121.223 0.114 0.000 2.017 183 L HA -0.122 4.215 4.340 -0.006 0.000 0.208 183 L C 2.306 179.179 176.870 0.005 0.000 1.073 183 L CA 1.911 56.800 54.840 0.082 0.000 0.745 183 L CB -0.612 41.367 42.059 -0.135 0.000 0.894 183 L HN 0.406 nan 8.230 nan 0.000 0.432 184 L N -1.459 119.725 121.223 -0.065 0.000 2.083 184 L HA -0.146 4.191 4.340 -0.006 0.000 0.209 184 L C 2.315 179.235 176.870 0.084 0.000 1.083 184 L CA 1.580 56.406 54.840 -0.024 0.000 0.752 184 L CB -0.524 41.493 42.059 -0.070 0.000 0.899 184 L HN 0.092 nan 8.230 nan 0.000 0.433 185 V N -0.582 119.408 119.914 0.126 0.000 2.343 185 V HA -0.306 3.810 4.120 -0.006 0.000 0.247 185 V C 2.538 178.669 176.094 0.062 0.000 1.051 185 V CA 1.906 64.309 62.300 0.172 0.000 1.036 185 V CB -1.014 30.903 31.823 0.157 0.000 0.654 185 V HN 0.564 nan 8.190 nan 0.000 0.451 186 H N -0.672 118.443 119.070 0.075 0.000 2.353 186 H HA -0.095 4.458 4.556 -0.005 0.000 0.300 186 H C 2.386 177.732 175.328 0.029 0.000 1.090 186 H CA 1.999 58.088 56.048 0.068 0.000 1.327 186 H CB -0.065 29.747 29.762 0.082 0.000 1.383 186 H HN 0.390 nan 8.280 nan 0.000 0.508 187 M N -0.483 119.160 119.600 0.071 0.000 2.086 187 M HA -0.178 4.298 4.480 -0.006 0.000 0.261 187 M C 2.545 178.840 176.300 -0.007 0.000 1.067 187 M CA 1.328 56.577 55.300 -0.085 0.000 1.116 187 M CB -0.198 32.187 32.600 -0.359 0.000 1.348 187 M HN 0.097 nan 8.290 nan 0.000 0.407 188 M N 0.615 120.197 119.600 -0.031 0.000 2.082 188 M HA -0.166 4.311 4.480 -0.006 0.000 0.258 188 M C 2.284 178.547 176.300 -0.061 0.000 1.069 188 M CA 2.229 57.475 55.300 -0.089 0.000 1.102 188 M CB -0.626 31.873 32.600 -0.169 0.000 1.336 188 M HN 0.307 nan 8.290 nan 0.000 0.404 189 A N -1.173 121.634 122.820 -0.022 0.000 1.902 189 A HA -0.252 4.065 4.320 -0.006 0.000 0.217 189 A C 2.120 179.714 177.584 0.016 0.000 1.181 189 A CA 1.969 54.000 52.037 -0.010 0.000 0.623 189 A CB -0.901 18.092 19.000 -0.013 0.000 0.818 189 A HN 0.687 nan 8.150 nan 0.000 0.443 190 Q N -1.112 118.722 119.800 0.055 0.000 2.084 190 Q HA -0.209 4.127 4.340 -0.006 0.000 0.202 190 Q C 1.963 177.996 176.000 0.056 0.000 0.978 190 Q CA 1.459 57.309 55.803 0.079 0.000 0.844 190 Q CB -0.114 28.712 28.738 0.148 0.000 0.898 190 Q HN 0.596 nan 8.270 nan 0.000 0.426 191 Q N -0.921 118.913 119.800 0.056 0.000 2.369 191 Q HA -0.065 4.272 4.340 -0.006 0.000 0.206 191 Q C 1.481 177.470 176.000 -0.019 0.000 0.963 191 Q CA 0.744 56.558 55.803 0.019 0.000 0.894 191 Q CB 0.190 28.934 28.738 0.010 0.000 0.965 191 Q HN 0.439 nan 8.270 nan 0.000 0.475 192 C N 0.394 119.678 119.300 -0.027 0.000 3.183 192 C HA 0.132 4.589 4.460 -0.006 0.000 0.285 192 C C -0.021 174.954 174.990 -0.024 0.000 1.313 192 C CA -0.653 58.342 59.018 -0.039 0.000 1.711 192 C CB -0.113 27.588 27.740 -0.065 0.000 2.135 192 C HN 0.434 nan 8.230 nan 0.000 0.651 193 D N 1.232 121.626 120.400 -0.010 0.000 2.699 193 D HA -0.138 4.498 4.640 -0.006 0.000 0.239 193 D C -0.399 175.898 176.300 -0.004 0.000 1.136 193 D CA 0.877 54.875 54.000 -0.003 0.000 0.668 193 D CB -1.085 39.710 40.800 -0.007 0.000 1.060 193 D HN 0.460 nan 8.370 nan 0.000 0.429 194 L N -0.302 120.919 121.223 -0.002 0.000 2.301 194 L HA 0.421 4.758 4.340 -0.006 0.000 0.264 194 L C 0.940 177.815 176.870 0.009 0.000 1.016 194 L CA -1.009 53.831 54.840 -0.000 0.000 0.821 194 L CB 1.624 43.679 42.059 -0.007 0.000 1.346 194 L HN -0.242 nan 8.230 nan 0.000 0.429 195 E N 0.702 120.910 120.200 0.014 0.000 2.314 195 E HA 0.325 4.672 4.350 -0.006 0.000 0.262 195 E C -0.758 175.847 176.600 0.009 0.000 1.093 195 E CA -0.440 55.971 56.400 0.019 0.000 0.908 195 E CB 1.864 31.581 29.700 0.028 0.000 1.091 195 E HN 0.325 nan 8.360 nan 0.000 0.425 196 V N -0.955 118.950 119.914 -0.015 0.000 2.686 196 V HA 0.760 4.876 4.120 -0.006 0.000 0.295 196 V C 0.598 176.706 176.094 0.025 0.000 1.057 196 V CA 0.045 62.316 62.300 -0.050 0.000 1.012 196 V CB 1.134 32.814 31.823 -0.238 0.000 1.006 196 V HN 0.670 nan 8.190 nan 0.000 0.477 197 G N 2.383 111.222 108.800 0.066 0.000 3.414 197 G HA2 0.407 4.364 3.960 -0.006 0.000 0.196 197 G HA3 0.407 4.364 3.960 -0.006 0.000 0.196 197 G C -0.756 174.218 174.900 0.123 0.000 1.486 197 G CA -0.327 44.834 45.100 0.102 0.000 0.811 197 G HN 0.695 nan 8.290 nan 0.000 0.704 198 D N -0.224 120.261 120.400 0.143 0.000 2.198 198 D HA 0.483 5.120 4.640 -0.006 0.000 0.247 198 D C -1.466 174.972 176.300 0.230 0.000 1.010 198 D CA -0.229 53.864 54.000 0.154 0.000 0.880 198 D CB 2.389 43.235 40.800 0.076 0.000 1.209 198 D HN 0.053 nan 8.370 nan 0.000 0.451 199 F N 2.007 122.045 119.950 0.146 0.000 2.402 199 F HA 0.378 4.901 4.527 -0.006 0.000 0.355 199 F C -1.123 174.807 175.800 0.216 0.000 1.123 199 F CA -0.876 57.219 58.000 0.159 0.000 1.021 199 F CB 0.925 40.015 39.000 0.150 0.000 1.160 199 F HN -0.023 nan 8.300 nan 0.000 0.451 200 V N 6.874 126.484 119.914 -0.506 0.000 2.370 200 V HA 0.148 4.265 4.120 -0.006 0.000 0.283 200 V C -0.991 174.670 176.094 -0.723 0.000 1.023 200 V CA -0.717 61.310 62.300 -0.455 0.000 0.857 200 V CB 1.060 32.716 31.823 -0.278 0.000 0.985 200 V HN 0.833 nan 8.190 nan 0.000 0.443 201 W N 4.666 125.585 121.300 -0.635 0.000 2.349 201 W HA 0.630 5.289 4.660 -0.003 0.000 0.309 201 W C -0.121 176.238 176.519 -0.268 0.000 1.083 201 W CA -0.080 56.991 57.345 -0.457 0.000 1.224 201 W CB 1.505 30.888 29.460 -0.130 0.000 1.256 201 W HN 0.533 nan 8.180 nan 0.000 0.461 202 T N 5.046 118.981 114.554 -1.031 0.000 2.812 202 T HA 0.629 4.976 4.350 -0.006 0.000 0.282 202 T C -0.105 173.643 174.700 -1.586 0.000 0.990 202 T CA -0.492 61.027 62.100 -0.968 0.000 0.960 202 T CB 1.338 69.888 68.868 -0.530 0.000 0.948 202 T HN 0.579 nan 8.240 nan 0.000 0.438 203 G N 0.912 108.880 108.800 -1.386 0.000 2.453 203 G HA2 0.643 4.600 3.960 -0.006 0.000 0.323 203 G HA3 0.643 4.600 3.960 -0.006 0.000 0.323 203 G C 0.403 174.898 174.900 -0.674 0.000 1.198 203 G CA -0.553 43.864 45.100 -1.137 0.000 0.959 203 G HN 0.810 nan 8.290 nan 0.000 0.482 204 G N -0.428 108.069 108.800 -0.504 0.000 2.964 204 G HA2 0.213 4.169 3.960 -0.006 0.000 0.191 204 G HA3 0.213 4.169 3.960 -0.006 0.000 0.191 204 G C -0.173 174.793 174.900 0.110 0.000 1.978 204 G CA 0.012 44.967 45.100 -0.241 0.000 0.861 204 G HN 0.564 nan 8.290 nan 0.000 0.584 205 D N 1.525 122.143 120.400 0.363 0.000 2.359 205 D HA 0.261 4.897 4.640 -0.006 0.000 0.250 205 D C -0.463 176.050 176.300 0.355 0.000 1.264 205 D CA 0.190 54.435 54.000 0.409 0.000 0.911 205 D CB 0.042 41.051 40.800 0.347 0.000 1.056 205 D HN -0.011 nan 8.370 nan 0.000 0.499 206 T N 5.798 120.509 114.554 0.262 0.000 2.756 206 T HA 0.335 4.681 4.350 -0.006 0.000 0.290 206 T C -0.042 174.724 174.700 0.110 0.000 0.985 206 T CA -0.698 61.488 62.100 0.143 0.000 0.955 206 T CB 0.826 69.799 68.868 0.175 0.000 0.930 206 T HN 0.458 nan 8.240 nan 0.000 0.451 207 H N 1.614 120.712 119.070 0.047 0.000 2.977 207 H HA 0.710 5.263 4.556 -0.005 0.000 0.350 207 H C -1.803 173.499 175.328 -0.044 0.000 1.238 207 H CA -1.389 54.636 56.048 -0.038 0.000 1.124 207 H CB 1.171 30.862 29.762 -0.117 0.000 1.866 207 H HN 0.357 nan 8.280 nan 0.000 0.550 208 L N 1.587 122.850 121.223 0.067 0.000 2.385 208 L HA 0.309 4.646 4.340 -0.006 0.000 0.273 208 L C -1.019 175.816 176.870 -0.057 0.000 0.990 208 L CA -0.973 53.911 54.840 0.074 0.000 0.821 208 L CB 1.922 44.020 42.059 0.065 0.000 1.279 208 L HN 0.488 nan 8.230 nan 0.000 0.412 209 Y N 0.705 121.008 120.300 0.005 0.000 2.411 209 Y HA -0.049 4.497 4.550 -0.006 0.000 0.333 209 Y C 1.752 177.550 175.900 -0.172 0.000 1.186 209 Y CA 0.479 58.478 58.100 -0.170 0.000 1.381 209 Y CB 1.332 39.512 38.460 -0.467 0.000 1.273 209 Y HN 0.733 nan 8.280 nan 0.000 0.546 210 S N 0.407 116.113 115.700 0.011 0.000 2.442 210 S HA -0.212 4.254 4.470 -0.006 0.000 0.236 210 S C 1.139 175.748 174.600 0.014 0.000 1.007 210 S CA 1.236 59.442 58.200 0.009 0.000 0.965 210 S CB -0.382 62.826 63.200 0.013 0.000 0.773 210 S HN 0.840 nan 8.310 nan 0.000 0.504 211 N N 0.914 119.606 118.700 -0.014 0.000 2.362 211 N HA -0.035 4.701 4.740 -0.006 0.000 0.204 211 N C 0.190 175.777 175.510 0.127 0.000 1.166 211 N CA 0.126 53.189 53.050 0.022 0.000 0.831 211 N CB -0.801 37.693 38.487 0.011 0.000 1.008 211 N HN 0.695 nan 8.380 nan 0.000 0.472 212 H N -0.672 118.377 119.070 -0.035 0.000 2.581 212 H HA 0.295 4.848 4.556 -0.004 0.000 0.275 212 H C 1.046 176.273 175.328 -0.169 0.000 1.126 212 H CA -0.612 55.328 56.048 -0.179 0.000 1.097 212 H CB 0.688 30.310 29.762 -0.233 0.000 1.626 212 H HN 0.003 nan 8.280 nan 0.000 0.565 213 M N 0.564 120.189 119.600 0.042 0.000 2.117 213 M HA -0.134 4.342 4.480 -0.006 0.000 0.262 213 M C 1.240 177.594 176.300 0.091 0.000 1.065 213 M CA 1.336 56.659 55.300 0.039 0.000 1.114 213 M CB -0.389 32.274 32.600 0.105 0.000 1.361 213 M HN 0.346 nan 8.290 nan 0.000 0.408 214 D N -0.109 120.340 120.400 0.082 0.000 2.144 214 D HA -0.138 4.498 4.640 -0.006 0.000 0.200 214 D C 2.096 178.420 176.300 0.039 0.000 0.978 214 D CA 1.059 55.116 54.000 0.096 0.000 0.833 214 D CB -0.216 40.613 40.800 0.047 0.000 0.961 214 D HN 0.337 nan 8.370 nan 0.000 0.470 215 Q N 0.065 119.816 119.800 -0.081 0.000 2.084 215 Q HA -0.062 4.275 4.340 -0.006 0.000 0.202 215 Q C 2.209 178.205 176.000 -0.007 0.000 0.978 215 Q CA 1.349 57.064 55.803 -0.146 0.000 0.844 215 Q CB -0.527 27.852 28.738 -0.598 0.000 0.898 215 Q HN 0.183 nan 8.270 nan 0.000 0.426 216 T N -0.571 113.938 114.554 -0.074 0.000 2.737 216 T HA -0.137 4.210 4.350 -0.006 0.000 0.265 216 T C 1.299 175.963 174.700 -0.060 0.000 1.038 216 T CA 1.565 63.666 62.100 0.002 0.000 1.144 216 T CB -0.341 68.456 68.868 -0.119 0.000 0.866 216 T HN 0.423 nan 8.240 nan 0.000 0.434 217 H N 0.188 119.279 119.070 0.035 0.000 2.387 217 H HA 0.042 4.594 4.556 -0.007 0.000 0.299 217 H C 2.102 177.445 175.328 0.024 0.000 1.090 217 H CA 1.006 57.067 56.048 0.021 0.000 1.332 217 H CB -0.169 29.599 29.762 0.010 0.000 1.386 217 H HN 0.090 nan 8.280 nan 0.000 0.516 218 L N 0.733 122.039 121.223 0.137 0.000 2.017 218 L HA -0.194 4.143 4.340 -0.006 0.000 0.208 218 L C 2.290 179.199 176.870 0.065 0.000 1.073 218 L CA 1.752 56.646 54.840 0.091 0.000 0.745 218 L CB -0.579 41.529 42.059 0.081 0.000 0.894 218 L HN 0.262 nan 8.230 nan 0.000 0.432 219 Q N -1.292 118.564 119.800 0.094 0.000 2.167 219 Q HA -0.184 4.153 4.340 -0.006 0.000 0.202 219 Q C 2.025 178.027 176.000 0.004 0.000 0.970 219 Q CA 1.189 57.026 55.803 0.056 0.000 0.855 219 Q CB -0.077 28.742 28.738 0.136 0.000 0.911 219 Q HN 0.427 nan 8.270 nan 0.000 0.438 220 L N 0.468 121.701 121.223 0.017 0.000 2.456 220 L HA -0.087 4.250 4.340 -0.006 0.000 0.224 220 L C 2.154 179.026 176.870 0.004 0.000 1.148 220 L CA 1.692 56.531 54.840 -0.002 0.000 0.825 220 L CB -0.485 41.573 42.059 -0.001 0.000 0.937 220 L HN 0.276 nan 8.230 nan 0.000 0.450 221 S N -2.131 113.573 115.700 0.007 0.000 2.548 221 S HA 0.111 4.578 4.470 -0.006 0.000 0.215 221 S C 1.109 175.686 174.600 -0.038 0.000 0.976 221 S CA -0.387 57.814 58.200 0.002 0.000 0.908 221 S CB 0.079 63.292 63.200 0.021 0.000 0.781 221 S HN 0.270 nan 8.310 nan 0.000 0.519 222 R N 1.421 121.858 120.500 -0.106 0.000 2.500 222 R HA 0.431 4.768 4.340 -0.006 0.000 0.275 222 R C -0.368 175.839 176.300 -0.155 0.000 1.051 222 R CA -0.395 55.554 56.100 -0.251 0.000 1.088 222 R CB 0.488 30.430 30.300 -0.598 0.000 1.063 222 R HN 0.271 nan 8.270 nan 0.000 0.511 223 E N 2.644 122.799 120.200 -0.074 0.000 2.156 223 E HA 0.246 4.593 4.350 -0.006 0.000 0.279 223 E C -2.278 174.419 176.600 0.162 0.000 0.965 223 E CA -2.129 54.312 56.400 0.069 0.000 0.789 223 E CB 1.599 31.366 29.700 0.113 0.000 1.098 223 E HN 0.284 nan 8.360 nan 0.000 0.397 224 P HA 0.041 nan 4.420 nan 0.000 0.266 224 P C -0.181 177.198 177.300 0.133 0.000 1.195 224 P CA 0.356 63.530 63.100 0.123 0.000 0.768 224 P CB 0.717 32.472 31.700 0.091 0.000 0.838 225 R N 3.061 123.639 120.500 0.130 0.000 2.782 225 R HA 0.536 4.873 4.340 -0.006 0.000 0.258 225 R C -2.242 174.108 176.300 0.084 0.000 1.055 225 R CA -2.010 54.141 56.100 0.085 0.000 1.065 225 R CB -0.301 30.023 30.300 0.040 0.000 1.172 225 R HN 0.315 nan 8.270 nan 0.000 0.510 226 P HA -0.019 nan 4.420 nan 0.000 0.266 226 P C -0.499 176.861 177.300 0.101 0.000 1.193 226 P CA 0.313 63.457 63.100 0.074 0.000 0.770 226 P CB 0.408 32.143 31.700 0.059 0.000 0.836 227 L N 4.682 125.965 121.223 0.100 0.000 2.417 227 L HA 0.300 4.637 4.340 -0.006 0.000 0.268 227 L C -1.476 175.468 176.870 0.124 0.000 1.158 227 L CA -1.748 53.160 54.840 0.112 0.000 0.819 227 L CB 0.177 42.292 42.059 0.093 0.000 1.112 227 L HN 0.340 nan 8.230 nan 0.000 0.458 228 P HA 0.154 nan 4.420 nan 0.000 0.279 228 P C -1.450 175.908 177.300 0.096 0.000 1.282 228 P CA -0.620 62.553 63.100 0.122 0.000 0.788 228 P CB 0.862 32.629 31.700 0.112 0.000 1.139 229 K N 0.341 120.764 120.400 0.039 0.000 2.324 229 K HA 0.417 4.733 4.320 -0.006 0.000 0.253 229 K C -1.020 175.519 176.600 -0.102 0.000 0.932 229 K CA -0.845 55.450 56.287 0.014 0.000 0.799 229 K CB 1.270 33.782 32.500 0.021 0.000 1.154 229 K HN 0.347 nan 8.250 nan 0.000 0.425 230 L N 6.521 127.628 121.223 -0.192 0.000 2.292 230 L HA 0.456 4.793 4.340 -0.006 0.000 0.284 230 L C -0.755 175.979 176.870 -0.227 0.000 1.065 230 L CA -0.710 53.894 54.840 -0.393 0.000 0.806 230 L CB 0.967 42.565 42.059 -0.769 0.000 1.175 230 L HN 0.848 nan 8.230 nan 0.000 0.431 231 I N 4.557 125.019 120.570 -0.179 0.000 2.498 231 I HA 0.479 4.646 4.170 -0.006 0.000 0.290 231 I C -1.126 174.933 176.117 -0.095 0.000 1.032 231 I CA -0.445 60.793 61.300 -0.104 0.000 1.073 231 I CB 1.812 39.768 38.000 -0.074 0.000 1.251 231 I HN 0.459 nan 8.210 nan 0.000 0.426 232 I N 7.237 127.766 120.570 -0.069 0.000 2.328 232 I HA 0.348 4.515 4.170 -0.006 0.000 0.287 232 I C 0.794 176.842 176.117 -0.115 0.000 1.012 232 I CA -0.617 60.616 61.300 -0.112 0.000 1.195 232 I CB 1.380 39.368 38.000 -0.020 0.000 1.350 232 I HN 0.730 nan 8.210 nan 0.000 0.464 233 K N 5.609 125.909 120.400 -0.167 0.000 2.209 233 K HA -0.065 4.251 4.320 -0.006 0.000 0.204 233 K C 0.574 177.106 176.600 -0.114 0.000 1.048 233 K CA 1.013 57.223 56.287 -0.129 0.000 0.940 233 K CB 0.066 32.484 32.500 -0.137 0.000 0.729 233 K HN 0.633 nan 8.250 nan 0.000 0.451 234 R N 0.073 120.489 120.500 -0.140 0.000 2.781 234 R HA 0.344 4.681 4.340 -0.006 0.000 0.269 234 R C -1.462 174.758 176.300 -0.135 0.000 1.025 234 R CA -1.091 54.933 56.100 -0.126 0.000 0.914 234 R CB 1.033 31.248 30.300 -0.141 0.000 1.236 234 R HN -0.245 nan 8.270 nan 0.000 0.465 235 K N 1.867 122.191 120.400 -0.128 0.000 2.473 235 K HA 0.381 4.697 4.320 -0.006 0.000 0.246 235 K C -2.339 174.134 176.600 -0.210 0.000 1.011 235 K CA -1.774 54.432 56.287 -0.134 0.000 0.984 235 K CB 1.194 33.654 32.500 -0.067 0.000 1.250 235 K HN 0.392 nan 8.250 nan 0.000 0.454 236 P HA 0.011 nan 4.420 nan 0.000 0.271 236 P C 0.079 177.235 177.300 -0.241 0.000 1.233 236 P CA -0.264 62.605 63.100 -0.386 0.000 0.789 236 P CB 0.735 32.008 31.700 -0.711 0.000 0.951 237 E N -0.434 119.669 120.200 -0.161 0.000 2.338 237 E HA -0.038 4.308 4.350 -0.006 0.000 0.197 237 E C 0.256 176.810 176.600 -0.077 0.000 1.007 237 E CA 0.524 56.869 56.400 -0.091 0.000 0.849 237 E CB 0.199 29.868 29.700 -0.053 0.000 0.774 237 E HN 0.500 nan 8.360 nan 0.000 0.506 238 S N -1.697 113.938 115.700 -0.108 0.000 2.615 238 S HA 0.123 4.590 4.470 -0.006 0.000 0.269 238 S C 0.280 174.810 174.600 -0.117 0.000 1.161 238 S CA -0.822 57.321 58.200 -0.095 0.000 0.817 238 S CB 0.651 63.839 63.200 -0.019 0.000 1.131 238 S HN 0.037 nan 8.310 nan 0.000 0.467 239 I N 0.480 120.915 120.570 -0.225 0.000 2.756 239 I HA 0.199 4.366 4.170 -0.006 0.000 0.262 239 I C 0.523 176.575 176.117 -0.108 0.000 1.225 239 I CA 1.200 62.417 61.300 -0.139 0.000 1.472 239 I CB -0.365 37.382 38.000 -0.421 0.000 1.094 239 I HN 0.628 nan 8.210 nan 0.000 0.454 240 F N -0.337 119.731 119.950 0.195 0.000 2.727 240 F HA 0.206 4.730 4.527 -0.005 0.000 0.302 240 F C 1.337 177.216 175.800 0.132 0.000 1.097 240 F CA -0.137 57.962 58.000 0.165 0.000 1.330 240 F CB -0.406 38.656 39.000 0.104 0.000 1.084 240 F HN 0.068 nan 8.300 nan 0.000 0.578 241 D N -1.249 119.255 120.400 0.175 0.000 2.402 241 D HA 0.030 4.666 4.640 -0.006 0.000 0.216 241 D C 0.035 176.317 176.300 -0.030 0.000 1.128 241 D CA 0.109 54.141 54.000 0.053 0.000 0.833 241 D CB 0.081 40.855 40.800 -0.043 0.000 0.971 241 D HN 0.146 nan 8.370 nan 0.000 0.503 242 Y N 1.138 121.494 120.300 0.093 0.000 2.357 242 Y HA 0.245 4.792 4.550 -0.006 0.000 0.340 242 Y C 1.266 177.244 175.900 0.131 0.000 1.260 242 Y CA 0.183 58.329 58.100 0.077 0.000 1.425 242 Y CB 0.848 39.419 38.460 0.184 0.000 1.326 242 Y HN -0.402 nan 8.280 nan 0.000 0.580 243 R N 1.007 121.651 120.500 0.240 0.000 2.795 243 R HA 0.197 4.534 4.340 -0.006 0.000 0.275 243 R C 0.280 176.761 176.300 0.302 0.000 0.981 243 R CA -0.855 55.400 56.100 0.257 0.000 0.917 243 R CB 1.091 31.482 30.300 0.151 0.000 1.202 243 R HN 0.682 nan 8.270 nan 0.000 0.469 244 F N 2.940 123.017 119.950 0.212 0.000 2.087 244 F HA -0.266 4.258 4.527 -0.006 0.000 0.299 244 F C 2.188 178.073 175.800 0.143 0.000 1.100 244 F CA 2.306 60.391 58.000 0.141 0.000 1.226 244 F CB 0.194 39.186 39.000 -0.013 0.000 0.983 244 F HN 0.626 nan 8.300 nan 0.000 0.479 245 E N -0.571 119.663 120.200 0.055 0.000 2.516 245 E HA -0.177 4.170 4.350 -0.006 0.000 0.199 245 E C 0.999 177.485 176.600 -0.191 0.000 1.069 245 E CA 1.108 57.455 56.400 -0.089 0.000 0.876 245 E CB -0.756 28.977 29.700 0.056 0.000 0.843 245 E HN 0.464 nan 8.360 nan 0.000 0.530 246 D N 0.247 120.469 120.400 -0.295 0.000 2.317 246 D HA 0.029 4.665 4.640 -0.006 0.000 0.211 246 D C -0.266 175.648 176.300 -0.642 0.000 0.966 246 D CA 0.486 54.191 54.000 -0.492 0.000 0.876 246 D CB -0.084 40.320 40.800 -0.659 0.000 0.927 246 D HN 0.163 nan 8.370 nan 0.000 0.519 247 F N 0.727 120.535 119.950 -0.237 0.000 2.443 247 F HA 0.417 4.940 4.527 -0.006 0.000 0.335 247 F C 0.633 176.232 175.800 -0.334 0.000 1.104 247 F CA -0.752 57.068 58.000 -0.300 0.000 1.013 247 F CB 1.715 40.489 39.000 -0.376 0.000 1.136 247 F HN -0.383 nan 8.300 nan 0.000 0.470 248 E N 2.787 122.922 120.200 -0.109 0.000 2.308 248 E HA 0.435 4.782 4.350 -0.006 0.000 0.275 248 E C -1.650 174.845 176.600 -0.175 0.000 0.890 248 E CA -0.643 55.673 56.400 -0.141 0.000 0.754 248 E CB 2.423 32.057 29.700 -0.110 0.000 1.207 248 E HN 0.393 nan 8.360 nan 0.000 0.426 249 I N 3.225 123.692 120.570 -0.173 0.000 2.354 249 I HA 0.255 4.421 4.170 -0.006 0.000 0.292 249 I C -0.068 176.004 176.117 -0.075 0.000 0.989 249 I CA -0.258 60.928 61.300 -0.190 0.000 1.188 249 I CB 1.521 39.386 38.000 -0.224 0.000 1.342 249 I HN 0.619 nan 8.210 nan 0.000 0.457 250 E N 4.391 124.559 120.200 -0.053 0.000 2.199 250 E HA 0.542 4.889 4.350 -0.006 0.000 0.269 250 E C 0.468 177.091 176.600 0.039 0.000 0.899 250 E CA -0.400 55.998 56.400 -0.004 0.000 0.772 250 E CB 1.602 31.291 29.700 -0.019 0.000 1.155 250 E HN 0.804 nan 8.360 nan 0.000 0.408 251 G N 3.151 111.986 108.800 0.058 0.000 2.137 251 G HA2 -0.305 3.652 3.960 -0.006 0.000 0.237 251 G HA3 -0.305 3.652 3.960 -0.006 0.000 0.237 251 G C -0.788 174.196 174.900 0.140 0.000 1.002 251 G CA 0.395 45.539 45.100 0.073 0.000 0.702 251 G HN 0.502 nan 8.290 nan 0.000 0.515 252 Y N 1.374 121.670 120.300 -0.007 0.000 2.425 252 Y HA 0.561 5.112 4.550 0.002 0.000 0.347 252 Y C -0.230 175.667 175.900 -0.005 0.000 0.976 252 Y CA -1.699 56.401 58.100 -0.000 0.000 1.190 252 Y CB 1.318 39.779 38.460 0.001 0.000 1.136 252 Y HN 0.109 nan 8.280 nan 0.000 0.517 253 D N 8.965 129.216 120.400 -0.249 0.000 2.441 253 D HA 0.314 4.951 4.640 -0.006 0.000 0.287 253 D C -2.907 173.159 176.300 -0.390 0.000 1.198 253 D CA -2.002 51.818 54.000 -0.301 0.000 0.894 253 D CB 0.856 41.571 40.800 -0.142 0.000 1.070 253 D HN 0.251 nan 8.370 nan 0.000 0.499 254 P HA 0.141 nan 4.420 nan 0.000 0.274 254 P C 0.008 177.185 177.300 -0.204 0.000 1.237 254 P CA -0.238 62.619 63.100 -0.404 0.000 0.793 254 P CB 1.036 32.396 31.700 -0.566 0.000 0.977 255 H N 0.264 119.273 119.070 -0.103 0.000 2.597 255 H HA 0.206 4.763 4.556 0.001 0.000 0.370 255 H C -1.795 173.507 175.328 -0.044 0.000 1.281 255 H CA -1.097 54.920 56.048 -0.052 0.000 1.422 255 H CB -0.330 29.423 29.762 -0.016 0.000 1.524 255 H HN 0.282 nan 8.280 nan 0.000 0.607 256 P HA -0.030 nan 4.420 nan 0.000 0.268 256 P C 0.113 177.458 177.300 0.074 0.000 1.208 256 P CA 0.033 63.172 63.100 0.064 0.000 0.777 256 P CB 0.317 32.054 31.700 0.061 0.000 0.875 257 G N 1.939 110.777 108.800 0.064 0.000 2.491 257 G HA2 0.392 4.348 3.960 -0.006 0.000 0.242 257 G HA3 0.392 4.348 3.960 -0.006 0.000 0.242 257 G C -0.551 174.404 174.900 0.090 0.000 1.266 257 G CA -0.389 44.757 45.100 0.076 0.000 0.844 257 G HN 0.405 nan 8.290 nan 0.000 0.571 258 I N 1.451 122.096 120.570 0.126 0.000 2.433 258 I HA 0.276 4.442 4.170 -0.006 0.000 0.292 258 I C -0.141 176.086 176.117 0.183 0.000 1.001 258 I CA -0.975 60.426 61.300 0.168 0.000 1.119 258 I CB 2.130 40.303 38.000 0.288 0.000 1.289 258 I HN 0.147 nan 8.210 nan 0.000 0.438 259 K N 4.922 125.381 120.400 0.099 0.000 2.205 259 K HA 0.677 4.993 4.320 -0.006 0.000 0.279 259 K C -0.559 176.036 176.600 -0.009 0.000 1.027 259 K CA -0.407 55.918 56.287 0.062 0.000 0.932 259 K CB 1.871 34.386 32.500 0.024 0.000 1.032 259 K HN 0.690 nan 8.250 nan 0.000 0.466 260 A N 5.205 128.005 122.820 -0.033 0.000 2.310 260 A HA 0.461 4.778 4.320 -0.006 0.000 0.304 260 A C -2.277 175.249 177.584 -0.097 0.000 1.231 260 A CA -1.429 50.433 52.037 -0.291 0.000 0.799 260 A CB 0.582 19.167 19.000 -0.691 0.000 1.162 260 A HN 0.422 nan 8.150 nan 0.000 0.486 261 P HA 0.482 nan 4.420 nan 0.000 0.277 261 P C -0.331 177.041 177.300 0.120 0.000 1.240 261 P CA -0.164 62.962 63.100 0.043 0.000 0.798 261 P CB 1.461 33.174 31.700 0.022 0.000 0.979 262 V N -1.865 118.068 119.914 0.031 0.000 2.769 262 V HA 0.862 4.978 4.120 -0.006 0.000 0.312 262 V C -0.057 175.998 176.094 -0.064 0.000 1.061 262 V CA -1.335 60.943 62.300 -0.038 0.000 0.931 262 V CB 1.171 32.951 31.823 -0.071 0.000 1.010 262 V HN 0.767 nan 8.190 nan 0.000 0.433 263 A N 4.011 126.771 122.820 -0.100 0.000 2.304 263 A HA 0.878 5.195 4.320 -0.006 0.000 0.271 263 A C 0.027 177.569 177.584 -0.070 0.000 1.091 263 A CA -0.392 51.605 52.037 -0.068 0.000 0.812 263 A CB 0.313 19.278 19.000 -0.058 0.000 1.056 263 A HN 1.439 nan 8.150 nan 0.000 0.489 264 I N 0.000 120.539 120.570 -0.051 0.000 2.984 264 I HA 0.000 4.167 4.170 -0.006 0.000 0.288 264 I CA 0.000 61.267 61.300 -0.054 0.000 1.566 264 I CB 0.000 37.966 38.000 -0.057 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494