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 3jtl_1_E DATA FIRST_RESID 7 DATA SEQUENCE AYDRAITVFS PDGRLFQVEY AREAVKKGST ALGMKFANGV LLISDKKVRS DATA SEQUENCE RLIEQNSIEK IQLIDDYVAA VTSGLVADAR VLVDFARISA QQEKVTYGSL DATA SEQUENCE VNIENLVKRV ADQMQQYTQY GGVRPYGVSL IFAGIDQIGP RLFDCDPAGT DATA SEQUENCE INEYKATAIG SGKDAVVSFL EREYKENLPE KEAVTLGIKA LKSSLEEGEE DATA SEQUENCE LKAPEIASIT VGNKYRIYDQ EEVKKFL 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.365 177.584 -0.365 0.000 1.274 7 A CA 0.000 51.868 52.037 -0.281 0.000 0.836 7 A CB 0.000 18.934 19.000 -0.110 0.000 0.831 8 Y N 1.029 121.300 120.300 -0.048 0.000 2.708 8 Y HA 0.228 4.778 4.550 0.000 0.000 0.287 8 Y C 0.829 176.739 175.900 0.016 0.000 1.145 8 Y CA 0.194 58.299 58.100 0.009 0.000 1.249 8 Y CB 0.644 39.148 38.460 0.074 0.000 1.152 8 Y HN 0.648 nan 8.280 nan 0.000 0.532 9 D N -1.567 118.865 120.400 0.053 0.000 2.623 9 D HA 0.156 4.796 4.640 0.000 0.000 0.252 9 D C 1.190 177.533 176.300 0.071 0.000 1.294 9 D CA -0.056 53.968 54.000 0.041 0.000 0.824 9 D CB 0.278 41.041 40.800 -0.062 0.000 1.070 9 D HN 0.036 nan 8.370 nan 0.000 0.487 10 R N 0.279 120.805 120.500 0.043 0.000 2.365 10 R HA 0.517 4.857 4.340 0.000 0.000 0.223 10 R C -0.079 176.237 176.300 0.027 0.000 0.899 10 R CA 0.197 56.320 56.100 0.038 0.000 1.059 10 R CB 0.965 31.269 30.300 0.006 0.000 1.086 10 R HN 0.234 nan 8.270 nan 0.000 0.522 11 A N -0.248 122.583 122.820 0.018 0.000 2.427 11 A HA 0.365 4.685 4.320 0.000 0.000 0.298 11 A C 0.203 177.771 177.584 -0.027 0.000 1.036 11 A CA -0.617 51.419 52.037 -0.002 0.000 0.701 11 A CB 0.830 19.826 19.000 -0.005 0.000 1.250 11 A HN 0.085 nan 8.150 nan 0.000 0.412 12 I N 2.388 122.934 120.570 -0.040 0.000 2.567 12 I HA -0.139 4.031 4.170 0.000 0.000 0.257 12 I C 2.174 178.207 176.117 -0.139 0.000 1.184 12 I CA 2.711 63.965 61.300 -0.077 0.000 1.451 12 I CB 0.075 38.044 38.000 -0.051 0.000 1.089 12 I HN 0.725 nan 8.210 nan 0.000 0.441 13 T N -2.897 111.587 114.554 -0.118 0.000 3.144 13 T HA 0.227 4.577 4.350 0.000 0.000 0.249 13 T C 0.444 175.049 174.700 -0.157 0.000 1.089 13 T CA -0.155 61.854 62.100 -0.153 0.000 0.989 13 T CB -0.622 68.189 68.868 -0.094 0.000 0.992 13 T HN -0.051 nan 8.240 nan 0.000 0.540 14 V N 2.384 122.217 119.914 -0.135 0.000 2.357 14 V HA 0.449 4.569 4.120 0.000 0.000 0.284 14 V C -0.533 175.523 176.094 -0.062 0.000 1.018 14 V CA -1.244 61.042 62.300 -0.022 0.000 0.841 14 V CB 0.418 32.287 31.823 0.077 0.000 0.991 14 V HN 0.338 nan 8.190 nan 0.000 0.437 15 F N 3.396 123.369 119.950 0.039 0.000 2.484 15 F HA 0.301 4.828 4.527 0.000 0.000 0.360 15 F C 1.359 177.155 175.800 -0.007 0.000 1.101 15 F CA 0.346 58.346 58.000 0.000 0.000 1.251 15 F CB 1.123 40.100 39.000 -0.039 0.000 1.132 15 F HN 0.619 nan 8.300 nan 0.000 0.570 16 S N 3.576 119.374 115.700 0.163 0.000 2.617 16 S HA 0.238 4.708 4.470 0.000 0.000 0.259 16 S C -1.867 172.614 174.600 -0.199 0.000 1.301 16 S CA -0.998 57.135 58.200 -0.112 0.000 0.984 16 S CB 0.880 64.176 63.200 0.159 0.000 0.954 16 S HN 0.400 nan 8.310 nan 0.000 0.572 17 P HA 0.059 nan 4.420 nan 0.000 0.223 17 P C 0.175 177.407 177.300 -0.114 0.000 1.151 17 P CA 0.899 63.856 63.100 -0.237 0.000 0.787 17 P CB -0.052 31.494 31.700 -0.258 0.000 0.788 18 D N -1.543 118.817 120.400 -0.068 0.000 2.339 18 D HA 0.174 4.814 4.640 0.000 0.000 0.217 18 D C 1.147 177.421 176.300 -0.043 0.000 1.050 18 D CA 0.503 54.480 54.000 -0.039 0.000 0.856 18 D CB -0.357 40.442 40.800 -0.002 0.000 0.922 18 D HN 0.053 nan 8.370 nan 0.000 0.518 19 G N 1.550 110.335 108.800 -0.026 0.000 2.303 19 G HA2 -0.287 3.673 3.960 0.000 0.000 0.260 19 G HA3 -0.287 3.673 3.960 0.000 0.000 0.260 19 G C -0.044 174.937 174.900 0.135 0.000 1.106 19 G CA -0.490 44.612 45.100 0.004 0.000 0.900 19 G HN 0.254 nan 8.290 nan 0.000 0.495 20 R N -0.884 119.674 120.500 0.097 0.000 2.599 20 R HA 0.639 4.980 4.340 0.000 0.000 0.295 20 R C 0.016 176.197 176.300 -0.199 0.000 0.963 20 R CA -0.930 55.074 56.100 -0.161 0.000 0.883 20 R CB 1.530 31.499 30.300 -0.551 0.000 1.171 20 R HN 0.180 nan 8.270 nan 0.000 0.450 21 L N 3.867 124.910 121.223 -0.300 0.000 2.287 21 L HA 0.284 4.625 4.340 0.000 0.000 0.280 21 L C 0.377 177.053 176.870 -0.325 0.000 1.055 21 L CA -0.238 54.422 54.840 -0.300 0.000 0.863 21 L CB 0.389 42.260 42.059 -0.314 0.000 1.245 21 L HN 0.674 nan 8.230 nan 0.000 0.432 22 F N 0.656 120.459 119.950 -0.245 0.000 2.259 22 F HA -0.145 4.382 4.527 0.000 0.000 0.298 22 F C 2.429 177.836 175.800 -0.654 0.000 1.088 22 F CA 0.922 58.649 58.000 -0.454 0.000 1.358 22 F CB 0.065 38.774 39.000 -0.486 0.000 1.040 22 F HN 0.510 nan 8.300 nan 0.000 0.505 23 Q N 0.234 119.901 119.800 -0.223 0.000 2.170 23 Q HA -0.119 4.221 4.340 0.000 0.000 0.203 23 Q C 2.165 178.125 176.000 -0.065 0.000 0.976 23 Q CA 1.274 57.000 55.803 -0.128 0.000 0.858 23 Q CB -0.431 28.288 28.738 -0.031 0.000 0.907 23 Q HN 0.265 nan 8.270 nan 0.000 0.433 24 V N 0.324 120.178 119.914 -0.101 0.000 2.358 24 V HA -0.222 3.899 4.120 0.000 0.000 0.246 24 V C 1.927 178.009 176.094 -0.020 0.000 1.047 24 V CA 2.008 64.279 62.300 -0.048 0.000 1.035 24 V CB -0.432 31.346 31.823 -0.074 0.000 0.658 24 V HN 0.412 nan 8.190 nan 0.000 0.452 25 E N -0.929 119.222 120.200 -0.082 0.000 2.110 25 E HA -0.209 4.141 4.350 0.000 0.000 0.193 25 E C 2.128 178.837 176.600 0.182 0.000 0.988 25 E CA 1.591 57.989 56.400 -0.002 0.000 0.804 25 E CB -0.211 29.439 29.700 -0.084 0.000 0.745 25 E HN 0.738 nan 8.360 nan 0.000 0.458 26 Y N 0.193 120.541 120.300 0.081 0.000 2.263 26 Y HA -0.137 4.413 4.550 0.000 0.000 0.292 26 Y C 2.606 178.536 175.900 0.050 0.000 1.130 26 Y CA -0.039 58.105 58.100 0.074 0.000 1.179 26 Y CB -0.079 38.430 38.460 0.081 0.000 0.998 26 Y HN 0.093 nan 8.280 nan 0.000 0.532 27 A N 1.070 124.014 122.820 0.205 0.000 1.917 27 A HA -0.271 4.049 4.320 0.000 0.000 0.219 27 A C 2.111 179.757 177.584 0.104 0.000 1.182 27 A CA 1.895 54.007 52.037 0.126 0.000 0.633 27 A CB -0.680 18.375 19.000 0.092 0.000 0.819 27 A HN 0.424 nan 8.150 nan 0.000 0.448 28 R N -0.572 119.988 120.500 0.100 0.000 2.120 28 R HA -0.100 4.240 4.340 0.000 0.000 0.234 28 R C 1.884 178.231 176.300 0.077 0.000 1.123 28 R CA 1.217 57.365 56.100 0.079 0.000 0.975 28 R CB -0.225 30.117 30.300 0.069 0.000 0.866 28 R HN 0.521 nan 8.270 nan 0.000 0.446 29 E N 0.516 120.776 120.200 0.101 0.000 2.204 29 E HA -0.123 4.227 4.350 0.000 0.000 0.194 29 E C 1.899 178.528 176.600 0.048 0.000 0.989 29 E CA 1.023 57.467 56.400 0.073 0.000 0.824 29 E CB -0.042 29.703 29.700 0.075 0.000 0.756 29 E HN 0.351 nan 8.360 nan 0.000 0.477 30 A N 0.902 123.755 122.820 0.054 0.000 1.972 30 A HA -0.116 4.204 4.320 0.000 0.000 0.219 30 A C 2.520 180.121 177.584 0.029 0.000 1.169 30 A CA 1.012 53.072 52.037 0.038 0.000 0.635 30 A CB -0.428 18.599 19.000 0.045 0.000 0.810 30 A HN 0.129 nan 8.150 nan 0.000 0.446 31 V N 0.035 119.969 119.914 0.033 0.000 2.515 31 V HA -0.231 3.889 4.120 0.000 0.000 0.250 31 V C 2.224 178.324 176.094 0.010 0.000 1.058 31 V CA 2.173 64.486 62.300 0.020 0.000 1.064 31 V CB -0.609 31.228 31.823 0.023 0.000 0.675 31 V HN 0.545 nan 8.190 nan 0.000 0.461 32 K N 0.023 120.432 120.400 0.015 0.000 2.439 32 K HA -0.060 4.261 4.320 0.000 0.000 0.197 32 K C 1.842 178.443 176.600 0.001 0.000 1.041 32 K CA 0.663 56.955 56.287 0.008 0.000 0.970 32 K CB -0.061 32.447 32.500 0.014 0.000 0.773 32 K HN 0.452 nan 8.250 nan 0.000 0.479 33 K N 0.504 120.906 120.400 0.002 0.000 2.426 33 K HA 0.037 4.357 4.320 0.000 0.000 0.193 33 K C 0.995 177.591 176.600 -0.007 0.000 1.028 33 K CA 0.066 56.352 56.287 -0.002 0.000 1.047 33 K CB 0.503 33.002 32.500 -0.000 0.000 0.821 33 K HN 0.082 nan 8.250 nan 0.000 0.513 34 G N 1.531 110.325 108.800 -0.009 0.000 2.507 34 G HA2 0.127 4.087 3.960 0.000 0.000 0.271 34 G HA3 0.127 4.087 3.960 0.000 0.000 0.271 34 G C -0.056 174.830 174.900 -0.022 0.000 1.189 34 G CA -0.514 44.576 45.100 -0.016 0.000 0.859 34 G HN 0.172 nan 8.290 nan 0.000 0.542 35 S N -0.075 115.609 115.700 -0.027 0.000 2.593 35 S HA 0.348 4.818 4.470 0.000 0.000 0.269 35 S C 0.564 175.141 174.600 -0.040 0.000 1.334 35 S CA -0.324 57.857 58.200 -0.031 0.000 1.015 35 S CB 0.739 63.920 63.200 -0.033 0.000 0.912 35 S HN 0.607 nan 8.310 nan 0.000 0.541 36 T N 2.156 116.684 114.554 -0.044 0.000 2.926 36 T HA 0.564 4.914 4.350 0.000 0.000 0.307 36 T C 0.145 174.807 174.700 -0.063 0.000 1.059 36 T CA 0.181 62.249 62.100 -0.053 0.000 1.122 36 T CB 0.589 69.424 68.868 -0.056 0.000 0.972 36 T HN 1.137 nan 8.240 nan 0.000 0.545 37 A N 2.214 124.992 122.820 -0.071 0.000 2.549 37 A HA 0.779 5.099 4.320 0.000 0.000 0.297 37 A C -1.240 176.292 177.584 -0.087 0.000 1.061 37 A CA -0.998 50.991 52.037 -0.080 0.000 0.690 37 A CB 1.174 20.125 19.000 -0.082 0.000 1.287 37 A HN 0.852 nan 8.150 nan 0.000 0.402 38 L N -0.824 120.347 121.223 -0.087 0.000 2.376 38 L HA 1.073 5.413 4.340 0.000 0.000 0.258 38 L C -0.106 176.723 176.870 -0.069 0.000 1.013 38 L CA -0.377 54.410 54.840 -0.088 0.000 0.822 38 L CB 1.823 43.833 42.059 -0.083 0.000 1.388 38 L HN 1.151 nan 8.230 nan 0.000 0.413 39 G N 1.460 110.221 108.800 -0.064 0.000 2.620 39 G HA2 0.765 4.725 3.960 0.000 0.000 0.301 39 G HA3 0.765 4.725 3.960 0.000 0.000 0.301 39 G C -1.248 173.645 174.900 -0.011 0.000 1.347 39 G CA -0.721 44.368 45.100 -0.019 0.000 0.971 39 G HN 1.073 nan 8.290 nan 0.000 0.488 40 M N -0.017 119.618 119.600 0.058 0.000 2.470 40 M HA 0.635 5.115 4.480 0.000 0.000 0.285 40 M C -1.320 175.093 176.300 0.187 0.000 1.213 40 M CA -1.007 54.346 55.300 0.088 0.000 0.901 40 M CB 2.454 35.147 32.600 0.155 0.000 1.718 40 M HN 0.236 nan 8.290 nan 0.000 0.469 41 K N 2.039 122.536 120.400 0.162 0.000 2.218 41 K HA 0.636 4.956 4.320 0.000 0.000 0.276 41 K C -1.092 175.690 176.600 0.303 0.000 1.022 41 K CA -0.080 56.281 56.287 0.124 0.000 0.946 41 K CB 0.807 33.351 32.500 0.072 0.000 1.000 41 K HN 0.588 nan 8.250 nan 0.000 0.468 42 F N -0.671 119.345 119.950 0.110 0.000 3.012 42 F HA 0.645 5.172 4.527 0.000 0.000 0.346 42 F C -0.780 175.047 175.800 0.045 0.000 1.239 42 F CA -1.613 56.435 58.000 0.079 0.000 1.028 42 F CB 0.133 39.172 39.000 0.066 0.000 1.497 42 F HN 0.351 nan 8.300 nan 0.000 0.521 43 A N 1.108 124.152 122.820 0.374 0.000 2.496 43 A HA 0.228 4.548 4.320 0.000 0.000 0.278 43 A C 0.185 177.794 177.584 0.041 0.000 1.137 43 A CA 0.483 52.630 52.037 0.182 0.000 0.805 43 A CB -2.035 17.093 19.000 0.213 0.000 1.077 43 A HN 0.901 nan 8.150 nan 0.000 0.513 44 N N 0.349 118.994 118.700 -0.092 0.000 2.721 44 N HA -0.173 4.567 4.740 0.000 0.000 0.249 44 N C 0.248 175.575 175.510 -0.306 0.000 1.072 44 N CA 1.206 54.175 53.050 -0.134 0.000 0.710 44 N CB -0.748 37.720 38.487 -0.031 0.000 0.993 44 N HN 1.312 nan 8.380 nan 0.000 0.547 45 G N -1.866 106.522 108.800 -0.686 0.000 2.495 45 G HA2 0.608 4.568 3.960 0.000 0.000 0.294 45 G HA3 0.608 4.568 3.960 0.000 0.000 0.294 45 G C -1.850 172.343 174.900 -1.178 0.000 1.397 45 G CA -0.071 44.400 45.100 -1.048 0.000 0.790 45 G HN 0.406 nan 8.290 nan 0.000 0.486 46 V N -0.243 119.256 119.914 -0.691 0.000 3.012 46 V HA 0.830 4.950 4.120 0.000 0.000 0.307 46 V C -1.544 174.617 176.094 0.112 0.000 1.166 46 V CA -0.565 61.610 62.300 -0.208 0.000 0.974 46 V CB 1.922 33.692 31.823 -0.087 0.000 1.040 46 V HN 1.614 nan 8.190 nan 0.000 0.428 47 L N 4.313 125.680 121.223 0.240 0.000 2.359 47 L HA 0.862 5.202 4.340 0.000 0.000 0.256 47 L C -1.525 175.410 176.870 0.109 0.000 1.026 47 L CA -0.754 54.208 54.840 0.205 0.000 0.828 47 L CB 1.947 44.118 42.059 0.188 0.000 1.406 47 L HN 0.563 nan 8.230 nan 0.000 0.413 48 L N 1.945 123.201 121.223 0.054 0.000 2.381 48 L HA 0.709 5.049 4.340 0.000 0.000 0.268 48 L C -0.899 175.917 176.870 -0.091 0.000 0.997 48 L CA -0.503 54.331 54.840 -0.010 0.000 0.818 48 L CB 2.233 44.292 42.059 0.000 0.000 1.310 48 L HN 0.593 nan 8.230 nan 0.000 0.416 49 I N 1.390 121.900 120.570 -0.100 0.000 2.619 49 I HA 0.492 4.662 4.170 0.000 0.000 0.292 49 I C -0.664 175.391 176.117 -0.104 0.000 1.100 49 I CA -0.402 60.821 61.300 -0.130 0.000 1.043 49 I CB 2.356 40.271 38.000 -0.142 0.000 1.239 49 I HN 0.539 nan 8.210 nan 0.000 0.420 50 S N 3.387 119.027 115.700 -0.099 0.000 2.548 50 S HA 0.363 4.833 4.470 0.000 0.000 0.276 50 S C -1.398 173.159 174.600 -0.071 0.000 1.129 50 S CA -0.669 57.482 58.200 -0.082 0.000 0.931 50 S CB 1.874 65.026 63.200 -0.080 0.000 1.068 50 S HN 0.623 nan 8.310 nan 0.000 0.480 51 D N 2.283 122.646 120.400 -0.063 0.000 2.345 51 D HA 0.280 4.921 4.640 0.000 0.000 0.247 51 D C -0.540 175.735 176.300 -0.042 0.000 1.108 51 D CA 0.289 54.258 54.000 -0.052 0.000 0.894 51 D CB 0.710 41.481 40.800 -0.049 0.000 1.203 51 D HN 0.450 nan 8.370 nan 0.000 0.430 52 K N 3.122 123.502 120.400 -0.034 0.000 2.414 52 K HA 0.199 4.519 4.320 0.000 0.000 0.251 52 K C -0.330 176.257 176.600 -0.021 0.000 1.037 52 K CA -0.539 55.733 56.287 -0.026 0.000 0.980 52 K CB 0.987 33.474 32.500 -0.021 0.000 1.280 52 K HN 0.204 nan 8.250 nan 0.000 0.451 53 K N 2.616 123.004 120.400 -0.021 0.000 2.237 53 K HA 0.087 4.407 4.320 0.000 0.000 0.283 53 K C -0.150 176.443 176.600 -0.013 0.000 1.080 53 K CA -0.179 56.098 56.287 -0.016 0.000 0.965 53 K CB 0.482 32.972 32.500 -0.017 0.000 1.098 53 K HN 0.219 nan 8.250 nan 0.000 0.434 54 V N 4.317 124.224 119.914 -0.010 0.000 2.572 54 V HA 0.010 4.130 4.120 0.000 0.000 0.291 54 V C 1.272 177.362 176.094 -0.007 0.000 1.039 54 V CA 0.285 62.581 62.300 -0.008 0.000 1.055 54 V CB 0.845 32.665 31.823 -0.005 0.000 0.969 54 V HN 0.744 nan 8.190 nan 0.000 0.482 55 R N 2.563 123.059 120.500 -0.007 0.000 2.307 55 R HA 0.368 4.709 4.340 0.000 0.000 0.200 55 R C 0.372 176.670 176.300 -0.005 0.000 0.893 55 R CA 0.384 56.480 56.100 -0.006 0.000 1.042 55 R CB 0.763 31.059 30.300 -0.007 0.000 1.059 55 R HN 0.634 nan 8.270 nan 0.000 0.530 56 S N -0.459 115.239 115.700 -0.004 0.000 2.715 56 S HA 0.104 4.574 4.470 0.000 0.000 0.290 56 S C -0.213 174.386 174.600 -0.002 0.000 1.008 56 S CA -0.889 57.309 58.200 -0.003 0.000 0.850 56 S CB 0.792 63.990 63.200 -0.003 0.000 1.059 56 S HN 0.224 nan 8.310 nan 0.000 0.455 57 R N 2.423 122.922 120.500 -0.002 0.000 2.115 57 R HA 0.084 4.424 4.340 0.000 0.000 0.230 57 R C 1.663 177.963 176.300 -0.001 0.000 1.111 57 R CA 1.472 57.572 56.100 -0.001 0.000 0.976 57 R CB -0.513 29.787 30.300 -0.000 0.000 0.870 57 R HN 0.609 nan 8.270 nan 0.000 0.445 58 L N 1.176 122.398 121.223 -0.001 0.000 2.478 58 L HA 0.102 4.442 4.340 0.000 0.000 0.223 58 L C 0.976 177.845 176.870 -0.002 0.000 1.140 58 L CA 0.275 55.114 54.840 -0.001 0.000 0.842 58 L CB -0.170 41.888 42.059 -0.001 0.000 0.953 58 L HN 0.103 nan 8.230 nan 0.000 0.452 59 I N 0.333 120.902 120.570 -0.002 0.000 2.428 59 I HA 0.068 4.239 4.170 0.000 0.000 0.289 59 I C 0.523 176.638 176.117 -0.003 0.000 1.019 59 I CA -0.463 60.835 61.300 -0.003 0.000 1.351 59 I CB 0.973 38.970 38.000 -0.004 0.000 1.412 59 I HN 0.022 nan 8.210 nan 0.000 0.513 60 E N 6.090 126.289 120.200 -0.003 0.000 2.366 60 E HA -0.052 4.299 4.350 0.000 0.000 0.266 60 E C 0.736 177.334 176.600 -0.003 0.000 1.015 60 E CA -0.017 56.382 56.400 -0.002 0.000 0.906 60 E CB 1.132 30.830 29.700 -0.002 0.000 0.979 60 E HN 0.607 nan 8.360 nan 0.000 0.443 61 Q N 4.001 123.800 119.800 -0.002 0.000 2.083 61 Q HA -0.163 4.178 4.340 0.000 0.000 0.198 61 Q C 0.787 176.784 176.000 -0.005 0.000 0.969 61 Q CA 1.357 57.158 55.803 -0.003 0.000 0.838 61 Q CB -0.068 28.670 28.738 0.000 0.000 0.900 61 Q HN 0.364 nan 8.270 nan 0.000 0.436 62 N N 1.549 120.247 118.700 -0.003 0.000 2.521 62 N HA -0.053 4.687 4.740 0.000 0.000 0.188 62 N C 0.717 176.222 175.510 -0.007 0.000 1.146 62 N CA 0.719 53.766 53.050 -0.004 0.000 0.893 62 N CB 0.010 38.497 38.487 -0.001 0.000 0.975 62 N HN 0.359 nan 8.380 nan 0.000 0.451 63 S N 0.608 116.304 115.700 -0.007 0.000 2.632 63 S HA 0.288 4.758 4.470 0.000 0.000 0.267 63 S C 0.409 175.001 174.600 -0.013 0.000 1.193 63 S CA -0.737 57.457 58.200 -0.009 0.000 1.003 63 S CB 0.271 63.467 63.200 -0.007 0.000 1.073 63 S HN -0.004 nan 8.310 nan 0.000 0.553 64 I N 2.473 123.035 120.570 -0.014 0.000 3.352 64 I HA -0.037 4.133 4.170 0.000 0.000 0.289 64 I C 1.026 177.130 176.117 -0.022 0.000 1.203 64 I CA 0.791 62.080 61.300 -0.019 0.000 1.454 64 I CB -1.150 36.840 38.000 -0.016 0.000 1.519 64 I HN 0.577 nan 8.210 nan 0.000 0.628 65 E N 6.544 126.728 120.200 -0.027 0.000 2.239 65 E HA 0.415 4.765 4.350 0.000 0.000 0.261 65 E C -0.122 176.451 176.600 -0.046 0.000 1.016 65 E CA -0.906 55.474 56.400 -0.034 0.000 0.882 65 E CB 1.392 31.073 29.700 -0.030 0.000 1.190 65 E HN 0.401 nan 8.360 nan 0.000 0.415 66 K N 0.461 120.827 120.400 -0.056 0.000 2.354 66 K HA 0.292 4.612 4.320 0.000 0.000 0.194 66 K C 0.423 176.968 176.600 -0.092 0.000 1.038 66 K CA 0.025 56.271 56.287 -0.069 0.000 1.052 66 K CB 0.315 32.774 32.500 -0.068 0.000 0.861 66 K HN 0.486 nan 8.250 nan 0.000 0.535 67 I N 2.870 123.383 120.570 -0.094 0.000 2.371 67 I HA 0.074 4.244 4.170 0.000 0.000 0.290 67 I C -0.184 175.856 176.117 -0.129 0.000 1.028 67 I CA -0.223 61.003 61.300 -0.123 0.000 1.345 67 I CB 0.906 38.835 38.000 -0.119 0.000 1.407 67 I HN -0.040 nan 8.210 nan 0.000 0.501 68 Q N 6.900 126.606 119.800 -0.156 0.000 2.321 68 Q HA 0.502 4.843 4.340 0.000 0.000 0.270 68 Q C -0.738 175.156 176.000 -0.178 0.000 1.032 68 Q CA -0.832 54.888 55.803 -0.138 0.000 0.784 68 Q CB 3.052 31.725 28.738 -0.109 0.000 1.264 68 Q HN 0.589 nan 8.270 nan 0.000 0.448 69 L N 3.173 124.291 121.223 -0.175 0.000 2.455 69 L HA 0.078 4.418 4.340 0.000 0.000 0.272 69 L C 1.280 178.094 176.870 -0.095 0.000 1.174 69 L CA -0.209 54.516 54.840 -0.192 0.000 0.869 69 L CB 0.308 42.269 42.059 -0.163 0.000 1.130 69 L HN 0.555 nan 8.230 nan 0.000 0.474 70 I N 0.839 121.379 120.570 -0.051 0.000 2.628 70 I HA 0.018 4.188 4.170 0.000 0.000 0.255 70 I C 0.792 176.923 176.117 0.023 0.000 1.119 70 I CA 1.022 62.335 61.300 0.022 0.000 1.448 70 I CB -0.813 37.255 38.000 0.114 0.000 1.133 70 I HN 0.734 nan 8.210 nan 0.000 0.438 71 D N -1.082 119.337 120.400 0.032 0.000 2.958 71 D HA 0.074 4.714 4.640 0.000 0.000 0.306 71 D C 0.274 176.566 176.300 -0.013 0.000 1.226 71 D CA -0.358 53.658 54.000 0.026 0.000 1.032 71 D CB 0.431 41.280 40.800 0.081 0.000 1.400 71 D HN -0.293 nan 8.370 nan 0.000 0.587 72 D N -1.503 118.839 120.400 -0.097 0.000 2.269 72 D HA -0.030 4.610 4.640 0.000 0.000 0.208 72 D C 0.440 176.561 176.300 -0.298 0.000 0.963 72 D CA 1.123 54.948 54.000 -0.293 0.000 0.864 72 D CB -0.062 40.402 40.800 -0.560 0.000 0.936 72 D HN 0.382 nan 8.370 nan 0.000 0.505 73 Y N -0.817 119.609 120.300 0.209 0.000 2.612 73 Y HA 0.339 4.889 4.550 0.000 0.000 0.250 73 Y C -0.035 176.080 175.900 0.357 0.000 1.175 73 Y CA -0.384 57.865 58.100 0.249 0.000 1.205 73 Y CB 1.108 39.640 38.460 0.121 0.000 1.201 73 Y HN -0.334 nan 8.280 nan 0.000 0.532 74 V N 0.330 120.496 119.914 0.421 0.000 2.777 74 V HA 0.841 4.961 4.120 0.000 0.000 0.306 74 V C -0.552 175.574 176.094 0.053 0.000 1.112 74 V CA -1.079 61.423 62.300 0.337 0.000 0.917 74 V CB 1.561 33.539 31.823 0.258 0.000 1.018 74 V HN 0.127 nan 8.190 nan 0.000 0.426 75 A N 3.128 125.928 122.820 -0.033 0.000 2.485 75 A HA 1.100 5.420 4.320 0.000 0.000 0.292 75 A C -0.640 176.854 177.584 -0.150 0.000 1.147 75 A CA -0.243 51.622 52.037 -0.287 0.000 0.750 75 A CB 2.161 20.711 19.000 -0.750 0.000 1.331 75 A HN 1.923 nan 8.150 nan 0.000 0.419 76 A N -0.401 122.268 122.820 -0.252 0.000 2.549 76 A HA 0.704 5.024 4.320 0.000 0.000 0.297 76 A C -0.885 176.525 177.584 -0.291 0.000 1.061 76 A CA -0.194 51.606 52.037 -0.396 0.000 0.690 76 A CB 1.133 19.734 19.000 -0.664 0.000 1.287 76 A HN 1.972 nan 8.150 nan 0.000 0.402 77 V N -0.136 119.616 119.914 -0.271 0.000 2.815 77 V HA 0.939 5.059 4.120 0.000 0.000 0.314 77 V C 0.238 176.215 176.094 -0.196 0.000 1.064 77 V CA -0.179 62.007 62.300 -0.189 0.000 0.952 77 V CB 1.362 33.104 31.823 -0.135 0.000 1.020 77 V HN 1.332 nan 8.190 nan 0.000 0.439 78 T N -0.896 113.573 114.554 -0.141 0.000 2.916 78 T HA 0.825 5.175 4.350 0.000 0.000 0.292 78 T C -0.395 174.260 174.700 -0.075 0.000 1.064 78 T CA -0.578 61.455 62.100 -0.112 0.000 1.011 78 T CB 1.837 70.646 68.868 -0.097 0.000 1.152 78 T HN 1.300 nan 8.240 nan 0.000 0.510 79 S N -0.357 115.311 115.700 -0.053 0.000 2.562 79 S HA 0.760 5.230 4.470 0.000 0.000 0.274 79 S C -0.134 174.456 174.600 -0.016 0.000 1.160 79 S CA 0.518 58.697 58.200 -0.035 0.000 0.933 79 S CB 0.741 63.919 63.200 -0.038 0.000 1.100 79 S HN 2.158 nan 8.310 nan 0.000 0.468 80 G N 2.848 111.643 108.800 -0.008 0.000 2.247 80 G HA2 0.088 4.048 3.960 0.000 0.000 0.229 80 G HA3 0.088 4.048 3.960 0.000 0.000 0.229 80 G C -1.556 173.351 174.900 0.010 0.000 1.345 80 G CA -0.661 44.444 45.100 0.008 0.000 1.100 80 G HN 0.992 nan 8.290 nan 0.000 0.473 81 L N 1.760 122.997 121.223 0.023 0.000 2.513 81 L HA 0.205 4.546 4.340 0.000 0.000 0.272 81 L C 2.331 179.213 176.870 0.020 0.000 1.187 81 L CA 0.118 54.972 54.840 0.023 0.000 0.895 81 L CB 1.078 43.157 42.059 0.033 0.000 1.147 81 L HN 0.772 nan 8.230 nan 0.000 0.483 82 V N 1.063 120.984 119.914 0.011 0.000 2.515 82 V HA -0.206 3.914 4.120 0.000 0.000 0.250 82 V C 2.229 178.332 176.094 0.014 0.000 1.058 82 V CA 1.581 63.885 62.300 0.005 0.000 1.064 82 V CB -0.923 30.899 31.823 -0.001 0.000 0.675 82 V HN 0.909 nan 8.190 nan 0.000 0.461 83 A N 0.977 123.810 122.820 0.022 0.000 1.902 83 A HA -0.197 4.123 4.320 0.000 0.000 0.217 83 A C 1.828 179.443 177.584 0.052 0.000 1.181 83 A CA 2.102 54.157 52.037 0.031 0.000 0.623 83 A CB -0.802 18.215 19.000 0.028 0.000 0.818 83 A HN 0.579 nan 8.150 nan 0.000 0.443 84 D N -0.067 120.375 120.400 0.069 0.000 2.183 84 D HA 0.107 4.747 4.640 0.000 0.000 0.203 84 D C 2.161 178.511 176.300 0.083 0.000 0.969 84 D CA 1.227 55.307 54.000 0.133 0.000 0.842 84 D CB -0.329 40.578 40.800 0.178 0.000 0.957 84 D HN 0.410 nan 8.370 nan 0.000 0.484 85 A N 0.862 123.703 122.820 0.035 0.000 1.883 85 A HA -0.224 4.096 4.320 0.000 0.000 0.217 85 A C 2.153 179.732 177.584 -0.008 0.000 1.186 85 A CA 1.639 53.672 52.037 -0.007 0.000 0.624 85 A CB -0.549 18.439 19.000 -0.020 0.000 0.822 85 A HN 0.104 nan 8.150 nan 0.000 0.444 86 R N -0.552 119.953 120.500 0.008 0.000 2.080 86 R HA -0.131 4.209 4.340 0.000 0.000 0.236 86 R C 1.991 178.306 176.300 0.026 0.000 1.137 86 R CA 1.972 58.078 56.100 0.010 0.000 0.943 86 R CB -0.518 29.791 30.300 0.016 0.000 0.846 86 R HN 0.305 nan 8.270 nan 0.000 0.431 87 V N 1.207 121.148 119.914 0.045 0.000 2.490 87 V HA -0.241 3.879 4.120 0.000 0.000 0.250 87 V C 2.262 178.379 176.094 0.039 0.000 1.061 87 V CA 1.584 63.925 62.300 0.067 0.000 1.064 87 V CB -0.304 31.589 31.823 0.116 0.000 0.670 87 V HN 0.357 nan 8.190 nan 0.000 0.461 88 L N -1.118 120.082 121.223 -0.039 0.000 2.095 88 L HA -0.079 4.261 4.340 0.000 0.000 0.204 88 L C 2.461 179.367 176.870 0.059 0.000 1.080 88 L CA 0.791 55.576 54.840 -0.091 0.000 0.759 88 L CB -0.481 41.446 42.059 -0.220 0.000 0.914 88 L HN 0.163 nan 8.230 nan 0.000 0.439 89 V N 0.009 119.939 119.914 0.027 0.000 2.287 89 V HA -0.340 3.780 4.120 0.000 0.000 0.248 89 V C 2.125 178.259 176.094 0.067 0.000 1.053 89 V CA 2.020 64.342 62.300 0.036 0.000 1.027 89 V CB -0.469 31.343 31.823 -0.019 0.000 0.646 89 V HN 0.478 nan 8.190 nan 0.000 0.447 90 D N -0.956 119.482 120.400 0.063 0.000 2.178 90 D HA -0.182 4.458 4.640 0.000 0.000 0.201 90 D C 1.936 178.285 176.300 0.082 0.000 0.980 90 D CA 1.395 55.430 54.000 0.059 0.000 0.842 90 D CB -0.099 40.731 40.800 0.051 0.000 0.948 90 D HN 0.517 nan 8.370 nan 0.000 0.472 91 F N 1.762 121.699 119.950 -0.022 0.000 2.186 91 F HA -0.080 4.447 4.527 0.000 0.000 0.299 91 F C 2.256 178.047 175.800 -0.016 0.000 1.090 91 F CA 1.266 59.249 58.000 -0.028 0.000 1.307 91 F CB 0.021 38.980 39.000 -0.068 0.000 1.019 91 F HN -0.118 nan 8.300 nan 0.000 0.489 92 A N 0.557 123.489 122.820 0.186 0.000 1.930 92 A HA -0.132 4.188 4.320 0.000 0.000 0.217 92 A C 2.303 179.887 177.584 0.001 0.000 1.175 92 A CA 1.420 53.532 52.037 0.126 0.000 0.627 92 A CB -0.627 18.553 19.000 0.300 0.000 0.815 92 A HN 0.434 nan 8.150 nan 0.000 0.443 93 R N -0.831 119.669 120.500 0.000 0.000 2.075 93 R HA 0.022 4.362 4.340 0.000 0.000 0.232 93 R C 1.911 178.168 176.300 -0.072 0.000 1.126 93 R CA 1.474 57.562 56.100 -0.020 0.000 0.963 93 R CB -0.381 29.914 30.300 -0.009 0.000 0.858 93 R HN 0.544 nan 8.270 nan 0.000 0.435 94 I N -0.103 120.388 120.570 -0.131 0.000 2.315 94 I HA -0.241 3.929 4.170 0.000 0.000 0.248 94 I C 2.429 178.410 176.117 -0.227 0.000 1.117 94 I CA 0.998 62.196 61.300 -0.170 0.000 1.404 94 I CB -0.101 37.779 38.000 -0.200 0.000 1.071 94 I HN 0.100 nan 8.210 nan 0.000 0.419 95 S N 0.055 115.554 115.700 -0.335 0.000 2.406 95 S HA -0.086 4.384 4.470 0.000 0.000 0.228 95 S C 2.187 176.701 174.600 -0.144 0.000 1.020 95 S CA 1.193 59.206 58.200 -0.312 0.000 0.965 95 S CB -0.130 62.821 63.200 -0.415 0.000 0.798 95 S HN 0.477 nan 8.310 nan 0.000 0.488 96 A N 1.167 123.929 122.820 -0.096 0.000 1.873 96 A HA -0.095 4.226 4.320 0.000 0.000 0.215 96 A C 2.148 179.722 177.584 -0.017 0.000 1.186 96 A CA 1.372 53.389 52.037 -0.033 0.000 0.616 96 A CB -0.731 18.270 19.000 0.002 0.000 0.823 96 A HN 0.462 nan 8.150 nan 0.000 0.442 97 Q N -0.255 119.527 119.800 -0.031 0.000 2.135 97 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 97 Q C 2.057 178.038 176.000 -0.030 0.000 0.981 97 Q CA 1.939 57.729 55.803 -0.022 0.000 0.856 97 Q CB -0.566 28.154 28.738 -0.031 0.000 0.902 97 Q HN 0.829 nan 8.270 nan 0.000 0.425 98 Q N 0.158 119.924 119.800 -0.057 0.000 2.124 98 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 98 Q C 1.931 177.914 176.000 -0.029 0.000 0.977 98 Q CA 1.165 56.933 55.803 -0.058 0.000 0.850 98 Q CB 0.024 28.713 28.738 -0.082 0.000 0.901 98 Q HN 0.432 nan 8.270 nan 0.000 0.429 99 E N 0.281 120.489 120.200 0.013 0.000 2.152 99 E HA -0.158 4.192 4.350 0.000 0.000 0.192 99 E C 1.478 178.159 176.600 0.136 0.000 0.983 99 E CA 0.706 57.175 56.400 0.115 0.000 0.818 99 E CB 0.246 30.018 29.700 0.120 0.000 0.758 99 E HN 0.211 nan 8.360 nan 0.000 0.467 100 K N -0.086 120.355 120.400 0.067 0.000 2.103 100 K HA -0.049 4.271 4.320 0.000 0.000 0.204 100 K C 2.065 178.683 176.600 0.030 0.000 1.052 100 K CA 0.812 57.139 56.287 0.066 0.000 0.945 100 K CB 0.206 32.737 32.500 0.051 0.000 0.722 100 K HN 0.030 nan 8.250 nan 0.000 0.443 101 V N 1.377 121.285 119.914 -0.010 0.000 2.427 101 V HA -0.189 3.931 4.120 0.000 0.000 0.248 101 V C 2.009 178.046 176.094 -0.095 0.000 1.051 101 V CA 1.939 64.215 62.300 -0.041 0.000 1.048 101 V CB -0.499 31.296 31.823 -0.047 0.000 0.666 101 V HN 0.375 nan 8.190 nan 0.000 0.456 102 T N -0.837 113.613 114.554 -0.175 0.000 2.857 102 T HA -0.093 4.258 4.350 0.000 0.000 0.266 102 T C 1.376 175.792 174.700 -0.473 0.000 1.048 102 T CA 1.550 63.402 62.100 -0.412 0.000 1.139 102 T CB -0.217 68.217 68.868 -0.723 0.000 0.874 102 T HN 0.585 nan 8.240 nan 0.000 0.455 103 Y N -0.345 119.947 120.300 -0.013 0.000 2.527 103 Y HA 0.490 5.040 4.550 0.000 0.000 0.247 103 Y C 1.776 177.671 175.900 -0.009 0.000 1.138 103 Y CA -0.491 57.602 58.100 -0.011 0.000 1.228 103 Y CB 0.316 38.767 38.460 -0.014 0.000 1.252 103 Y HN 0.251 nan 8.280 nan 0.000 0.531 104 G N 1.406 110.277 108.800 0.119 0.000 2.155 104 G HA2 -0.205 3.755 3.960 0.000 0.000 0.257 104 G HA3 -0.205 3.755 3.960 0.000 0.000 0.257 104 G C 0.023 174.968 174.900 0.075 0.000 0.983 104 G CA 0.523 45.669 45.100 0.076 0.000 0.676 104 G HN 0.797 nan 8.290 nan 0.000 0.528 105 S N -2.025 113.732 115.700 0.095 0.000 2.675 105 S HA 0.463 4.933 4.470 0.000 0.000 0.297 105 S C -0.882 173.744 174.600 0.044 0.000 1.035 105 S CA -0.601 57.632 58.200 0.055 0.000 0.852 105 S CB 1.232 64.443 63.200 0.017 0.000 1.051 105 S HN 1.113 nan 8.310 nan 0.000 0.451 106 L N 3.812 125.052 121.223 0.029 0.000 2.334 106 L HA 0.376 4.716 4.340 0.000 0.000 0.286 106 L C 0.786 177.638 176.870 -0.030 0.000 1.108 106 L CA -0.315 54.532 54.840 0.010 0.000 0.875 106 L CB 0.531 42.613 42.059 0.039 0.000 1.246 106 L HN 0.814 nan 8.230 nan 0.000 0.439 107 V N 3.128 123.000 119.914 -0.069 0.000 2.346 107 V HA -0.011 4.109 4.120 0.000 0.000 0.244 107 V C 0.816 176.873 176.094 -0.063 0.000 1.037 107 V CA 0.994 63.246 62.300 -0.081 0.000 1.029 107 V CB -0.356 31.394 31.823 -0.122 0.000 0.663 107 V HN 0.719 nan 8.190 nan 0.000 0.454 108 N N -0.485 118.173 118.700 -0.070 0.000 2.442 108 N HA 0.383 5.123 4.740 0.000 0.000 0.274 108 N C 0.384 175.861 175.510 -0.055 0.000 1.002 108 N CA -0.252 52.772 53.050 -0.044 0.000 0.910 108 N CB 1.772 40.228 38.487 -0.052 0.000 1.244 108 N HN 0.109 nan 8.380 nan 0.000 0.492 109 I N 1.756 122.317 120.570 -0.015 0.000 2.394 109 I HA -0.194 3.977 4.170 0.000 0.000 0.251 109 I C 2.040 178.003 176.117 -0.256 0.000 1.136 109 I CA 0.759 62.022 61.300 -0.061 0.000 1.425 109 I CB 0.085 38.130 38.000 0.076 0.000 1.079 109 I HN 0.668 nan 8.210 nan 0.000 0.425 110 E N 1.408 121.465 120.200 -0.237 0.000 2.147 110 E HA -0.295 4.055 4.350 0.000 0.000 0.199 110 E C 1.653 178.025 176.600 -0.379 0.000 1.005 110 E CA 2.001 58.112 56.400 -0.482 0.000 0.810 110 E CB 0.017 29.655 29.700 -0.104 0.000 0.736 110 E HN 0.530 nan 8.360 nan 0.000 0.460 111 N N -0.341 118.222 118.700 -0.229 0.000 2.333 111 N HA -0.070 4.670 4.740 0.000 0.000 0.178 111 N C 1.504 176.897 175.510 -0.194 0.000 1.018 111 N CA 0.576 53.519 53.050 -0.178 0.000 0.882 111 N CB -0.085 38.333 38.487 -0.116 0.000 0.984 111 N HN 0.118 nan 8.380 nan 0.000 0.434 112 L N 0.617 121.706 121.223 -0.224 0.000 2.012 112 L HA -0.084 4.257 4.340 0.000 0.000 0.210 112 L C 1.676 178.316 176.870 -0.385 0.000 1.073 112 L CA 1.510 56.203 54.840 -0.244 0.000 0.748 112 L CB -0.601 41.324 42.059 -0.223 0.000 0.891 112 L HN -0.027 nan 8.230 nan 0.000 0.431 113 V N -0.174 119.381 119.914 -0.599 0.000 2.295 113 V HA -0.301 3.819 4.120 0.000 0.000 0.246 113 V C 2.650 178.507 176.094 -0.395 0.000 1.049 113 V CA 2.073 63.932 62.300 -0.734 0.000 1.024 113 V CB -0.748 30.526 31.823 -0.916 0.000 0.648 113 V HN 0.459 nan 8.190 nan 0.000 0.447 114 K N -0.265 119.945 120.400 -0.316 0.000 2.063 114 K HA -0.198 4.123 4.320 0.000 0.000 0.208 114 K C 2.419 178.963 176.600 -0.094 0.000 1.048 114 K CA 1.567 57.751 56.287 -0.171 0.000 0.928 114 K CB -0.238 32.180 32.500 -0.136 0.000 0.713 114 K HN 0.396 nan 8.250 nan 0.000 0.442 115 R N 0.265 120.718 120.500 -0.078 0.000 2.096 115 R HA -0.093 4.248 4.340 0.000 0.000 0.235 115 R C 2.288 178.652 176.300 0.107 0.000 1.127 115 R CA 1.116 57.233 56.100 0.029 0.000 0.968 115 R CB -0.246 30.077 30.300 0.038 0.000 0.861 115 R HN 0.031 nan 8.270 nan 0.000 0.440 116 V N 0.775 120.717 119.914 0.047 0.000 2.323 116 V HA -0.183 3.937 4.120 0.000 0.000 0.244 116 V C 2.428 178.464 176.094 -0.096 0.000 1.041 116 V CA 1.872 64.194 62.300 0.037 0.000 1.025 116 V CB -0.660 31.177 31.823 0.023 0.000 0.656 116 V HN 0.367 nan 8.190 nan 0.000 0.451 117 A N -0.142 122.630 122.820 -0.081 0.000 1.972 117 A HA -0.259 4.061 4.320 0.000 0.000 0.219 117 A C 1.934 179.495 177.584 -0.038 0.000 1.169 117 A CA 2.087 54.091 52.037 -0.056 0.000 0.635 117 A CB -0.594 18.380 19.000 -0.044 0.000 0.810 117 A HN 0.536 nan 8.150 nan 0.000 0.446 118 D N -1.065 119.319 120.400 -0.026 0.000 2.117 118 D HA -0.125 4.515 4.640 0.000 0.000 0.198 118 D C 2.085 178.390 176.300 0.008 0.000 0.982 118 D CA 1.597 55.603 54.000 0.010 0.000 0.828 118 D CB -0.309 40.509 40.800 0.030 0.000 0.967 118 D HN 0.537 nan 8.370 nan 0.000 0.464 119 Q N -0.034 119.718 119.800 -0.080 0.000 2.096 119 Q HA -0.078 4.262 4.340 0.000 0.000 0.204 119 Q C 1.977 177.908 176.000 -0.115 0.000 0.982 119 Q CA 1.389 57.084 55.803 -0.181 0.000 0.850 119 Q CB -0.163 28.194 28.738 -0.636 0.000 0.901 119 Q HN 0.289 nan 8.270 nan 0.000 0.422 120 M N -0.499 119.015 119.600 -0.143 0.000 2.254 120 M HA -0.118 4.362 4.480 0.000 0.000 0.265 120 M C 2.191 178.563 176.300 0.121 0.000 1.066 120 M CA 1.300 56.584 55.300 -0.027 0.000 1.123 120 M CB -0.163 32.390 32.600 -0.079 0.000 1.388 120 M HN 0.279 nan 8.290 nan 0.000 0.425 121 Q N 0.835 120.691 119.800 0.094 0.000 2.137 121 Q HA -0.176 4.164 4.340 0.000 0.000 0.198 121 Q C 1.795 177.900 176.000 0.175 0.000 0.960 121 Q CA 1.439 57.309 55.803 0.111 0.000 0.847 121 Q CB -0.183 28.600 28.738 0.075 0.000 0.915 121 Q HN 0.587 nan 8.270 nan 0.000 0.448 122 Q N -0.627 119.313 119.800 0.233 0.000 2.181 122 Q HA -0.176 4.164 4.340 0.000 0.000 0.205 122 Q C 0.666 176.925 176.000 0.430 0.000 0.980 122 Q CA 1.238 57.246 55.803 0.342 0.000 0.862 122 Q CB 0.028 28.954 28.738 0.314 0.000 0.905 122 Q HN 0.396 nan 8.270 nan 0.000 0.429 123 Y N -0.368 120.015 120.300 0.140 0.000 2.462 123 Y HA 0.032 4.582 4.550 0.000 0.000 0.293 123 Y C 1.452 177.386 175.900 0.057 0.000 1.195 123 Y CA 1.037 59.193 58.100 0.093 0.000 1.276 123 Y CB 0.313 38.791 38.460 0.029 0.000 1.082 123 Y HN 0.174 nan 8.280 nan 0.000 0.514 124 T N -4.396 110.263 114.554 0.176 0.000 3.182 124 T HA 0.166 4.516 4.350 0.000 0.000 0.277 124 T C 1.023 175.701 174.700 -0.037 0.000 1.013 124 T CA -0.067 62.062 62.100 0.049 0.000 0.900 124 T CB 0.286 69.171 68.868 0.028 0.000 1.098 124 T HN 0.322 nan 8.240 nan 0.000 0.543 125 Q N -0.508 119.269 119.800 -0.039 0.000 2.254 125 Q HA 0.343 4.683 4.340 0.000 0.000 0.259 125 Q C -0.973 174.747 176.000 -0.467 0.000 0.815 125 Q CA -0.283 55.362 55.803 -0.264 0.000 0.961 125 Q CB 0.821 29.356 28.738 -0.338 0.000 1.140 125 Q HN 0.647 nan 8.270 nan 0.000 0.502 126 Y N -0.432 119.826 120.300 -0.071 0.000 2.387 126 Y HA 0.607 5.158 4.550 0.000 0.000 0.336 126 Y C 0.798 176.637 175.900 -0.101 0.000 1.067 126 Y CA -0.758 57.289 58.100 -0.089 0.000 1.114 126 Y CB 1.546 39.935 38.460 -0.118 0.000 1.208 126 Y HN 0.010 nan 8.280 nan 0.000 0.458 127 G N 0.148 108.970 108.800 0.037 0.000 2.606 127 G HA2 0.399 4.359 3.960 0.000 0.000 0.252 127 G HA3 0.399 4.359 3.960 0.000 0.000 0.252 127 G C 0.846 175.742 174.900 -0.008 0.000 1.206 127 G CA -0.004 45.096 45.100 -0.001 0.000 0.861 127 G HN 1.274 nan 8.290 nan 0.000 0.561 128 G N -1.859 106.924 108.800 -0.029 0.000 2.176 128 G HA2 -0.027 3.933 3.960 0.000 0.000 0.253 128 G HA3 -0.027 3.933 3.960 0.000 0.000 0.253 128 G C 0.259 175.110 174.900 -0.083 0.000 0.979 128 G CA 0.901 45.974 45.100 -0.046 0.000 0.641 128 G HN 1.977 nan 8.290 nan 0.000 0.530 129 V N -1.838 118.013 119.914 -0.106 0.000 2.876 129 V HA 0.902 5.022 4.120 0.000 0.000 0.312 129 V C 0.097 176.150 176.094 -0.069 0.000 1.085 129 V CA -0.907 61.301 62.300 -0.152 0.000 0.945 129 V CB 1.678 33.240 31.823 -0.434 0.000 1.017 129 V HN 0.838 nan 8.190 nan 0.000 0.428 130 R N 2.300 122.783 120.500 -0.029 0.000 2.536 130 R HA 0.774 5.114 4.340 0.000 0.000 0.279 130 R C -2.808 173.511 176.300 0.031 0.000 1.001 130 R CA -1.676 54.425 56.100 0.003 0.000 1.027 130 R CB 0.923 31.220 30.300 -0.005 0.000 1.096 130 R HN 0.470 nan 8.270 nan 0.000 0.502 131 P HA -0.033 nan 4.420 nan 0.000 0.271 131 P C -1.163 176.125 177.300 -0.021 0.000 1.233 131 P CA -0.036 63.105 63.100 0.068 0.000 0.789 131 P CB 0.214 31.963 31.700 0.082 0.000 0.951 132 Y N -0.199 120.102 120.300 0.002 0.000 2.402 132 Y HA 0.320 4.870 4.550 0.000 0.000 0.333 132 Y C 1.795 177.691 175.900 -0.007 0.000 1.076 132 Y CA 0.248 58.326 58.100 -0.038 0.000 1.299 132 Y CB 0.056 38.448 38.460 -0.113 0.000 1.197 132 Y HN 0.376 nan 8.280 nan 0.000 0.517 133 G N 3.469 112.347 108.800 0.130 0.000 3.458 133 G HA2 0.424 4.385 3.960 0.000 0.000 0.256 133 G HA3 0.424 4.385 3.960 0.000 0.000 0.256 133 G C -0.914 174.032 174.900 0.076 0.000 0.938 133 G CA -0.096 45.057 45.100 0.089 0.000 1.890 133 G HN 0.407 nan 8.290 nan 0.000 0.639 134 V N -0.275 119.686 119.914 0.078 0.000 2.888 134 V HA 0.536 4.656 4.120 0.000 0.000 0.309 134 V C -0.227 175.884 176.094 0.027 0.000 1.114 134 V CA -0.835 61.489 62.300 0.039 0.000 0.940 134 V CB 2.152 33.989 31.823 0.024 0.000 1.021 134 V HN 0.293 nan 8.190 nan 0.000 0.426 135 S N 3.074 118.780 115.700 0.009 0.000 2.593 135 S HA 0.918 5.388 4.470 0.000 0.000 0.297 135 S C -0.891 173.695 174.600 -0.023 0.000 1.112 135 S CA -0.469 57.736 58.200 0.009 0.000 1.043 135 S CB 1.447 64.650 63.200 0.006 0.000 1.054 135 S HN 0.464 nan 8.310 nan 0.000 0.516 136 L N 2.000 123.219 121.223 -0.008 0.000 2.371 136 L HA 0.657 4.997 4.340 0.000 0.000 0.262 136 L C -0.866 175.969 176.870 -0.059 0.000 1.006 136 L CA -0.385 54.394 54.840 -0.101 0.000 0.818 136 L CB 1.364 43.313 42.059 -0.182 0.000 1.354 136 L HN 0.524 nan 8.230 nan 0.000 0.415 137 I N 1.151 121.618 120.570 -0.171 0.000 2.433 137 I HA 0.437 4.608 4.170 0.000 0.000 0.292 137 I C -1.225 174.771 176.117 -0.202 0.000 1.001 137 I CA -0.314 60.950 61.300 -0.060 0.000 1.119 137 I CB 1.642 39.608 38.000 -0.057 0.000 1.289 137 I HN 0.332 nan 8.210 nan 0.000 0.438 138 F N 4.416 124.448 119.950 0.135 0.000 2.444 138 F HA 0.705 5.232 4.527 0.000 0.000 0.342 138 F C 0.294 176.219 175.800 0.209 0.000 1.121 138 F CA -0.475 57.617 58.000 0.154 0.000 0.997 138 F CB 1.923 41.021 39.000 0.162 0.000 1.130 138 F HN 0.426 nan 8.300 nan 0.000 0.454 139 A N 2.428 125.446 122.820 0.331 0.000 2.393 139 A HA 0.961 5.281 4.320 0.000 0.000 0.306 139 A C -0.403 177.415 177.584 0.391 0.000 1.050 139 A CA -0.193 52.030 52.037 0.310 0.000 0.724 139 A CB 1.506 20.652 19.000 0.244 0.000 1.248 139 A HN 1.074 nan 8.150 nan 0.000 0.424 140 G N 0.309 109.288 108.800 0.299 0.000 2.342 140 G HA2 0.505 4.466 3.960 0.000 0.000 0.297 140 G HA3 0.505 4.466 3.960 0.000 0.000 0.297 140 G C -1.699 173.281 174.900 0.133 0.000 1.313 140 G CA -0.623 44.646 45.100 0.281 0.000 0.830 140 G HN 0.684 nan 8.290 nan 0.000 0.506 141 I N 1.529 122.165 120.570 0.110 0.000 2.493 141 I HA 0.619 4.789 4.170 0.000 0.000 0.298 141 I C -0.763 175.367 176.117 0.023 0.000 0.998 141 I CA -0.524 60.794 61.300 0.031 0.000 1.137 141 I CB 1.498 39.489 38.000 -0.014 0.000 1.310 141 I HN 0.859 nan 8.210 nan 0.000 0.445 142 D N 3.380 123.775 120.400 -0.010 0.000 2.759 142 D HA 0.137 4.777 4.640 0.000 0.000 0.321 142 D C 0.101 176.372 176.300 -0.049 0.000 1.267 142 D CA -0.485 53.496 54.000 -0.032 0.000 0.933 142 D CB 0.770 41.576 40.800 0.010 0.000 1.431 142 D HN 0.307 nan 8.370 nan 0.000 0.504 143 Q N -0.625 119.144 119.800 -0.053 0.000 2.364 143 Q HA 0.001 4.341 4.340 0.000 0.000 0.209 143 Q C 1.610 177.587 176.000 -0.037 0.000 0.977 143 Q CA 0.939 56.710 55.803 -0.053 0.000 0.885 143 Q CB -0.054 28.651 28.738 -0.055 0.000 0.941 143 Q HN 0.492 nan 8.270 nan 0.000 0.464 144 I N -0.857 119.699 120.570 -0.023 0.000 2.480 144 I HA -0.023 4.147 4.170 0.000 0.000 0.251 144 I C 1.318 177.421 176.117 -0.022 0.000 1.124 144 I CA 1.212 62.502 61.300 -0.016 0.000 1.444 144 I CB 0.142 38.143 38.000 0.002 0.000 1.098 144 I HN 0.217 nan 8.210 nan 0.000 0.428 145 G N -0.941 107.844 108.800 -0.024 0.000 2.332 145 G HA2 0.093 4.053 3.960 0.000 0.000 0.265 145 G HA3 0.093 4.053 3.960 0.000 0.000 0.265 145 G C -3.049 171.828 174.900 -0.037 0.000 1.329 145 G CA -0.937 44.140 45.100 -0.038 0.000 0.949 145 G HN -0.222 nan 8.290 nan 0.000 0.476 146 P HA 0.552 nan 4.420 nan 0.000 0.279 146 P C -0.787 176.488 177.300 -0.042 0.000 1.239 146 P CA -0.168 62.890 63.100 -0.069 0.000 0.789 146 P CB 0.807 32.418 31.700 -0.149 0.000 0.933 147 R N 2.417 122.921 120.500 0.006 0.000 2.628 147 R HA 0.662 5.002 4.340 0.000 0.000 0.288 147 R C -1.275 175.037 176.300 0.020 0.000 0.980 147 R CA -0.997 55.103 56.100 0.001 0.000 0.891 147 R CB 1.516 31.933 30.300 0.195 0.000 1.188 147 R HN 0.397 nan 8.270 nan 0.000 0.450 148 L N 2.834 123.958 121.223 -0.165 0.000 2.406 148 L HA 0.623 4.963 4.340 0.000 0.000 0.272 148 L C -1.651 175.093 176.870 -0.210 0.000 0.980 148 L CA -0.337 54.478 54.840 -0.042 0.000 0.831 148 L CB 1.230 43.281 42.059 -0.013 0.000 1.253 148 L HN 0.522 nan 8.230 nan 0.000 0.406 149 F N 2.313 122.393 119.950 0.217 0.000 2.603 149 F HA 0.637 5.164 4.527 0.000 0.000 0.317 149 F C -0.409 175.560 175.800 0.282 0.000 1.066 149 F CA -0.503 57.651 58.000 0.256 0.000 0.941 149 F CB 2.102 41.224 39.000 0.203 0.000 1.291 149 F HN 0.613 nan 8.300 nan 0.000 0.472 150 D N -0.218 120.503 120.400 0.534 0.000 2.531 150 D HA 0.593 5.233 4.640 0.000 0.000 0.244 150 D C -1.548 174.946 176.300 0.323 0.000 1.090 150 D CA -0.672 53.539 54.000 0.352 0.000 0.989 150 D CB 1.871 42.757 40.800 0.144 0.000 1.433 150 D HN 0.662 nan 8.370 nan 0.000 0.492 151 C N 1.557 120.994 119.300 0.227 0.000 2.891 151 C HA 0.653 5.114 4.460 0.000 0.000 0.342 151 C C -1.854 173.203 174.990 0.113 0.000 1.126 151 C CA -0.351 58.773 59.018 0.177 0.000 1.322 151 C CB 0.682 28.560 27.740 0.231 0.000 1.763 151 C HN 0.793 nan 8.230 nan 0.000 0.491 152 D N 4.198 124.650 120.400 0.086 0.000 2.533 152 D HA 0.507 5.148 4.640 0.000 0.000 0.247 152 D C -2.354 173.980 176.300 0.057 0.000 1.056 152 D CA -1.319 52.720 54.000 0.065 0.000 1.054 152 D CB 1.106 41.945 40.800 0.065 0.000 1.400 152 D HN 0.175 nan 8.370 nan 0.000 0.533 153 P HA -0.060 nan 4.420 nan 0.000 0.218 153 P C 1.083 178.427 177.300 0.074 0.000 1.146 153 P CA 2.369 65.516 63.100 0.078 0.000 0.813 153 P CB 0.017 31.764 31.700 0.078 0.000 0.778 154 A N -1.106 121.746 122.820 0.054 0.000 2.067 154 A HA 0.328 4.648 4.320 0.000 0.000 0.217 154 A C 1.661 179.273 177.584 0.046 0.000 1.156 154 A CA 1.163 53.225 52.037 0.042 0.000 0.683 154 A CB -1.170 17.846 19.000 0.026 0.000 0.808 154 A HN 0.258 nan 8.150 nan 0.000 0.455 155 G N -1.590 107.237 108.800 0.045 0.000 2.141 155 G HA2 -0.152 3.808 3.960 0.000 0.000 0.195 155 G HA3 -0.152 3.808 3.960 0.000 0.000 0.195 155 G C 0.127 175.049 174.900 0.037 0.000 1.012 155 G CA 0.148 45.269 45.100 0.035 0.000 0.696 155 G HN 0.553 nan 8.290 nan 0.000 0.508 156 T N 1.093 115.677 114.554 0.051 0.000 2.767 156 T HA 0.635 4.985 4.350 0.000 0.000 0.288 156 T C 0.653 175.405 174.700 0.086 0.000 0.963 156 T CA -0.042 62.094 62.100 0.060 0.000 1.019 156 T CB 1.416 70.322 68.868 0.063 0.000 0.923 156 T HN 0.320 nan 8.240 nan 0.000 0.468 157 I N 3.643 124.264 120.570 0.084 0.000 2.460 157 I HA 0.457 4.627 4.170 0.000 0.000 0.298 157 I C -0.154 176.052 176.117 0.149 0.000 0.989 157 I CA -0.874 60.505 61.300 0.133 0.000 1.173 157 I CB 1.794 39.849 38.000 0.091 0.000 1.338 157 I HN 0.576 nan 8.210 nan 0.000 0.456 158 N N 3.172 122.007 118.700 0.225 0.000 2.264 158 N HA 0.269 5.009 4.740 0.000 0.000 0.288 158 N C -1.408 174.132 175.510 0.050 0.000 1.094 158 N CA -0.829 52.241 53.050 0.033 0.000 0.817 158 N CB 2.244 40.638 38.487 -0.155 0.000 1.604 158 N HN 0.523 nan 8.380 nan 0.000 0.473 159 E N 1.440 121.509 120.200 -0.219 0.000 2.197 159 E HA 0.329 4.679 4.350 0.000 0.000 0.281 159 E C -1.203 175.098 176.600 -0.498 0.000 0.995 159 E CA -0.326 55.793 56.400 -0.469 0.000 0.808 159 E CB 0.722 30.074 29.700 -0.579 0.000 1.093 159 E HN 0.449 nan 8.360 nan 0.000 0.394 160 Y N 2.104 122.258 120.300 -0.244 0.000 2.598 160 Y HA 0.284 4.834 4.550 0.000 0.000 0.340 160 Y C 0.976 176.766 175.900 -0.182 0.000 1.038 160 Y CA -0.745 57.255 58.100 -0.167 0.000 1.100 160 Y CB 1.634 40.018 38.460 -0.127 0.000 1.281 160 Y HN 0.458 nan 8.280 nan 0.000 0.488 161 K N 0.969 121.364 120.400 -0.008 0.000 2.168 161 K HA 0.450 4.770 4.320 0.000 0.000 0.201 161 K C -0.156 176.282 176.600 -0.269 0.000 1.049 161 K CA 0.812 57.032 56.287 -0.112 0.000 0.974 161 K CB 0.413 32.844 32.500 -0.115 0.000 0.792 161 K HN 0.590 nan 8.250 nan 0.000 0.463 162 A N 0.220 122.852 122.820 -0.314 0.000 2.539 162 A HA 0.641 4.961 4.320 0.000 0.000 0.296 162 A C -0.887 176.578 177.584 -0.198 0.000 1.073 162 A CA -0.488 51.368 52.037 -0.301 0.000 0.700 162 A CB 2.107 20.787 19.000 -0.533 0.000 1.296 162 A HN -0.025 nan 8.150 nan 0.000 0.405 163 T N -0.870 113.535 114.554 -0.249 0.000 2.769 163 T HA 0.739 5.089 4.350 0.000 0.000 0.306 163 T C -1.181 173.361 174.700 -0.263 0.000 1.400 163 T CA 0.412 62.268 62.100 -0.406 0.000 1.007 163 T CB 1.484 69.765 68.868 -0.978 0.000 1.392 163 T HN 2.183 nan 8.240 nan 0.000 0.500 164 A N 1.657 124.331 122.820 -0.243 0.000 2.485 164 A HA 0.987 5.307 4.320 0.000 0.000 0.292 164 A C -1.038 176.459 177.584 -0.145 0.000 1.147 164 A CA -0.865 51.078 52.037 -0.156 0.000 0.750 164 A CB 1.064 20.000 19.000 -0.107 0.000 1.331 164 A HN 1.206 nan 8.150 nan 0.000 0.419 165 I N -2.783 117.725 120.570 -0.102 0.000 2.894 165 I HA 0.913 5.083 4.170 0.000 0.000 0.302 165 I C 0.124 176.207 176.117 -0.057 0.000 1.188 165 I CA -0.251 61.004 61.300 -0.075 0.000 1.014 165 I CB 2.067 40.024 38.000 -0.071 0.000 1.242 165 I HN 1.948 nan 8.210 nan 0.000 0.430 166 G N 2.956 111.732 108.800 -0.039 0.000 2.409 166 G HA2 -0.106 3.854 3.960 0.000 0.000 0.421 166 G HA3 -0.106 3.854 3.960 0.000 0.000 0.421 166 G C 0.266 175.152 174.900 -0.023 0.000 1.259 166 G CA -0.014 45.067 45.100 -0.031 0.000 1.011 166 G HN 1.319 nan 8.290 nan 0.000 0.497 167 S N -0.745 114.943 115.700 -0.020 0.000 2.348 167 S HA 0.107 4.577 4.470 0.000 0.000 0.221 167 S C 2.293 176.884 174.600 -0.014 0.000 1.033 167 S CA 2.192 60.383 58.200 -0.013 0.000 1.010 167 S CB -0.564 62.628 63.200 -0.013 0.000 0.891 167 S HN 2.170 nan 8.310 nan 0.000 0.442 168 G N 1.447 110.233 108.800 -0.023 0.000 3.332 168 G HA2 0.117 4.078 3.960 0.000 0.000 0.242 168 G HA3 0.117 4.078 3.960 0.000 0.000 0.242 168 G C 0.949 175.833 174.900 -0.026 0.000 1.276 168 G CA -0.137 44.949 45.100 -0.024 0.000 0.988 168 G HN 0.511 nan 8.290 nan 0.000 0.517 169 K N 0.689 121.074 120.400 -0.025 0.000 2.044 169 K HA -0.157 4.163 4.320 0.000 0.000 0.210 169 K C 1.478 178.070 176.600 -0.014 0.000 1.049 169 K CA 1.749 58.018 56.287 -0.030 0.000 0.927 169 K CB -0.041 32.441 32.500 -0.029 0.000 0.713 169 K HN 0.171 nan 8.250 nan 0.000 0.443 170 D N 0.208 120.609 120.400 0.001 0.000 2.123 170 D HA -0.079 4.561 4.640 0.000 0.000 0.200 170 D C 1.876 178.194 176.300 0.031 0.000 0.976 170 D CA 1.194 55.204 54.000 0.017 0.000 0.831 170 D CB -0.274 40.538 40.800 0.020 0.000 0.974 170 D HN 0.350 nan 8.370 nan 0.000 0.469 171 A N 0.906 123.742 122.820 0.027 0.000 1.892 171 A HA -0.182 4.138 4.320 0.000 0.000 0.218 171 A C 2.533 180.158 177.584 0.068 0.000 1.188 171 A CA 1.614 53.678 52.037 0.045 0.000 0.631 171 A CB -0.806 18.206 19.000 0.020 0.000 0.822 171 A HN 0.163 nan 8.150 nan 0.000 0.447 172 V N -0.755 119.173 119.914 0.025 0.000 2.379 172 V HA -0.165 3.955 4.120 0.000 0.000 0.245 172 V C 2.510 178.647 176.094 0.071 0.000 1.044 172 V CA 1.752 64.063 62.300 0.019 0.000 1.036 172 V CB -0.577 31.221 31.823 -0.042 0.000 0.664 172 V HN 0.357 nan 8.190 nan 0.000 0.453 173 V N -0.396 119.541 119.914 0.038 0.000 2.548 173 V HA -0.204 3.916 4.120 0.000 0.000 0.249 173 V C 2.648 178.787 176.094 0.075 0.000 1.055 173 V CA 2.096 64.417 62.300 0.036 0.000 1.065 173 V CB -0.383 31.444 31.823 0.006 0.000 0.681 173 V HN 0.604 nan 8.190 nan 0.000 0.462 174 S N -0.265 115.486 115.700 0.086 0.000 2.356 174 S HA -0.228 4.242 4.470 0.000 0.000 0.223 174 S C 1.926 176.602 174.600 0.127 0.000 1.032 174 S CA 1.951 60.206 58.200 0.091 0.000 1.005 174 S CB -0.404 62.846 63.200 0.084 0.000 0.867 174 S HN 0.590 nan 8.310 nan 0.000 0.449 175 F N 1.740 121.701 119.950 0.018 0.000 2.186 175 F HA 0.144 4.671 4.527 0.000 0.000 0.299 175 F C 1.738 177.565 175.800 0.045 0.000 1.090 175 F CA 1.237 59.254 58.000 0.028 0.000 1.307 175 F CB -0.265 38.748 39.000 0.022 0.000 1.019 175 F HN 0.192 nan 8.300 nan 0.000 0.489 176 L N -0.206 121.218 121.223 0.336 0.000 2.240 176 L HA -0.105 4.235 4.340 0.000 0.000 0.211 176 L C 2.245 179.201 176.870 0.142 0.000 1.106 176 L CA 1.143 56.139 54.840 0.261 0.000 0.793 176 L CB -0.665 41.502 42.059 0.180 0.000 0.927 176 L HN 0.091 nan 8.230 nan 0.000 0.446 177 E N 0.527 120.780 120.200 0.089 0.000 2.209 177 E HA -0.205 4.145 4.350 0.000 0.000 0.196 177 E C 2.194 178.810 176.600 0.027 0.000 0.993 177 E CA 1.252 57.687 56.400 0.059 0.000 0.819 177 E CB 0.188 29.915 29.700 0.045 0.000 0.745 177 E HN 0.318 nan 8.360 nan 0.000 0.477 178 R N -0.818 119.659 120.500 -0.038 0.000 2.225 178 R HA 0.118 4.458 4.340 0.000 0.000 0.194 178 R C 1.478 177.703 176.300 -0.125 0.000 0.957 178 R CA 0.760 56.801 56.100 -0.098 0.000 1.042 178 R CB 0.351 30.545 30.300 -0.176 0.000 1.004 178 R HN 0.127 nan 8.270 nan 0.000 0.509 179 E N -0.222 119.889 120.200 -0.150 0.000 2.413 179 E HA -0.005 4.345 4.350 0.000 0.000 0.203 179 E C -0.273 176.350 176.600 0.039 0.000 0.957 179 E CA -0.141 56.189 56.400 -0.116 0.000 0.950 179 E CB 0.190 29.741 29.700 -0.247 0.000 0.957 179 E HN 0.134 nan 8.360 nan 0.000 0.497 180 Y N 3.005 123.311 120.300 0.010 0.000 2.526 180 Y HA 0.047 4.598 4.550 0.000 0.000 0.330 180 Y C -0.005 175.917 175.900 0.036 0.000 1.156 180 Y CA 0.485 58.615 58.100 0.051 0.000 1.419 180 Y CB 0.409 38.912 38.460 0.071 0.000 1.250 180 Y HN -0.325 nan 8.280 nan 0.000 0.540 181 K N 5.763 125.744 120.400 -0.698 0.000 2.316 181 K HA 0.239 4.559 4.320 0.000 0.000 0.251 181 K C -0.809 175.292 176.600 -0.832 0.000 0.934 181 K CA -0.895 55.065 56.287 -0.545 0.000 0.802 181 K CB 1.522 33.867 32.500 -0.257 0.000 1.171 181 K HN 0.725 nan 8.250 nan 0.000 0.426 182 E N 2.069 122.024 120.200 -0.408 0.000 2.398 182 E HA 0.003 4.353 4.350 0.000 0.000 0.263 182 E C -0.256 176.284 176.600 -0.100 0.000 1.046 182 E CA -0.075 56.216 56.400 -0.182 0.000 0.908 182 E CB 0.288 29.986 29.700 -0.004 0.000 0.963 182 E HN 0.544 nan 8.360 nan 0.000 0.431 183 N N 0.750 119.451 118.700 0.002 0.000 2.776 183 N HA -0.186 4.554 4.740 0.000 0.000 0.249 183 N C -0.364 175.181 175.510 0.058 0.000 1.111 183 N CA 0.536 53.619 53.050 0.055 0.000 0.711 183 N CB -1.538 36.966 38.487 0.028 0.000 1.065 183 N HN 0.439 nan 8.380 nan 0.000 0.556 184 L N 0.357 121.607 121.223 0.044 0.000 2.476 184 L HA 0.227 4.567 4.340 0.000 0.000 0.264 184 L C -1.501 175.416 176.870 0.079 0.000 1.224 184 L CA -1.137 53.719 54.840 0.027 0.000 0.821 184 L CB -0.194 41.855 42.059 -0.016 0.000 1.101 184 L HN -0.170 nan 8.230 nan 0.000 0.488 185 P HA 0.026 nan 4.420 nan 0.000 0.272 185 P C 0.342 177.515 177.300 -0.211 0.000 1.230 185 P CA -0.315 62.781 63.100 -0.007 0.000 0.788 185 P CB 0.632 32.332 31.700 -0.001 0.000 0.949 186 E N 1.918 121.896 120.200 -0.370 0.000 2.033 186 E HA -0.310 4.040 4.350 0.000 0.000 0.199 186 E C 1.709 178.109 176.600 -0.332 0.000 1.011 186 E CA 1.723 57.662 56.400 -0.767 0.000 0.815 186 E CB -0.169 29.282 29.700 -0.414 0.000 0.755 186 E HN 0.295 nan 8.360 nan 0.000 0.451 187 K N 0.250 120.604 120.400 -0.078 0.000 2.160 187 K HA -0.227 4.093 4.320 0.000 0.000 0.206 187 K C 1.871 178.548 176.600 0.129 0.000 1.047 187 K CA 1.941 58.300 56.287 0.118 0.000 0.930 187 K CB 0.037 32.605 32.500 0.113 0.000 0.720 187 K HN 0.188 nan 8.250 nan 0.000 0.450 188 E N -0.617 119.592 120.200 0.015 0.000 2.122 188 E HA -0.042 4.308 4.350 0.000 0.000 0.190 188 E C 1.937 178.540 176.600 0.005 0.000 0.977 188 E CA 0.618 57.035 56.400 0.029 0.000 0.820 188 E CB 0.007 29.711 29.700 0.007 0.000 0.770 188 E HN 0.419 nan 8.360 nan 0.000 0.462 189 A N 0.984 123.756 122.820 -0.080 0.000 1.908 189 A HA -0.182 4.138 4.320 0.000 0.000 0.218 189 A C 2.453 180.000 177.584 -0.062 0.000 1.181 189 A CA 1.350 53.351 52.037 -0.060 0.000 0.627 189 A CB -0.788 18.118 19.000 -0.156 0.000 0.818 189 A HN 0.128 nan 8.150 nan 0.000 0.445 190 V N -0.410 119.419 119.914 -0.142 0.000 2.407 190 V HA -0.229 3.891 4.120 0.000 0.000 0.248 190 V C 2.716 178.735 176.094 -0.124 0.000 1.055 190 V CA 2.448 64.608 62.300 -0.234 0.000 1.049 190 V CB -1.252 30.287 31.823 -0.473 0.000 0.662 190 V HN 0.617 nan 8.190 nan 0.000 0.455 191 T N 0.445 115.044 114.554 0.074 0.000 2.737 191 T HA -0.160 4.191 4.350 0.000 0.000 0.265 191 T C 1.915 176.669 174.700 0.090 0.000 1.038 191 T CA 1.741 63.942 62.100 0.167 0.000 1.144 191 T CB -0.352 68.635 68.868 0.199 0.000 0.866 191 T HN 0.308 nan 8.240 nan 0.000 0.434 192 L N 1.598 122.876 121.223 0.092 0.000 2.042 192 L HA 0.021 4.361 4.340 0.000 0.000 0.210 192 L C 2.466 179.385 176.870 0.082 0.000 1.076 192 L CA 2.172 57.095 54.840 0.139 0.000 0.749 192 L CB -1.310 40.847 42.059 0.163 0.000 0.893 192 L HN 0.289 nan 8.230 nan 0.000 0.432 193 G N -0.044 108.770 108.800 0.025 0.000 2.433 193 G HA2 -0.232 3.729 3.960 0.000 0.000 0.216 193 G HA3 -0.232 3.729 3.960 0.000 0.000 0.216 193 G C 1.578 176.415 174.900 -0.106 0.000 1.186 193 G CA 0.949 46.026 45.100 -0.039 0.000 0.779 193 G HN 0.395 nan 8.290 nan 0.000 0.543 194 I N 0.876 121.391 120.570 -0.092 0.000 2.264 194 I HA -0.145 4.025 4.170 0.000 0.000 0.248 194 I C 2.680 178.720 176.117 -0.129 0.000 1.111 194 I CA 1.311 62.557 61.300 -0.089 0.000 1.382 194 I CB -0.681 37.307 38.000 -0.020 0.000 1.060 194 I HN 0.227 nan 8.210 nan 0.000 0.418 195 K N 0.798 121.121 120.400 -0.129 0.000 2.057 195 K HA -0.144 4.176 4.320 0.000 0.000 0.207 195 K C 2.234 178.415 176.600 -0.699 0.000 1.049 195 K CA 1.538 57.685 56.287 -0.234 0.000 0.931 195 K CB -0.166 32.329 32.500 -0.008 0.000 0.714 195 K HN 0.287 nan 8.250 nan 0.000 0.440 196 A N 1.472 123.774 122.820 -0.862 0.000 1.908 196 A HA -0.190 4.131 4.320 0.000 0.000 0.218 196 A C 2.123 179.396 177.584 -0.519 0.000 1.181 196 A CA 1.307 52.719 52.037 -1.041 0.000 0.627 196 A CB -0.562 18.186 19.000 -0.420 0.000 0.818 196 A HN 0.194 nan 8.150 nan 0.000 0.445 197 L N -0.351 120.685 121.223 -0.311 0.000 2.027 197 L HA -0.122 4.218 4.340 0.000 0.000 0.206 197 L C 2.353 179.122 176.870 -0.168 0.000 1.074 197 L CA 2.188 56.915 54.840 -0.189 0.000 0.745 197 L CB -0.491 41.486 42.059 -0.136 0.000 0.898 197 L HN 0.343 nan 8.230 nan 0.000 0.433 198 K N -1.041 119.254 120.400 -0.174 0.000 2.032 198 K HA -0.221 4.099 4.320 0.000 0.000 0.209 198 K C 2.281 178.812 176.600 -0.115 0.000 1.048 198 K CA 1.633 57.850 56.287 -0.117 0.000 0.927 198 K CB -0.459 31.987 32.500 -0.090 0.000 0.712 198 K HN 0.452 nan 8.250 nan 0.000 0.441 199 S N 0.920 116.502 115.700 -0.197 0.000 2.413 199 S HA -0.220 4.250 4.470 0.000 0.000 0.237 199 S C 1.909 176.477 174.600 -0.054 0.000 1.044 199 S CA 2.214 60.343 58.200 -0.117 0.000 1.024 199 S CB -0.367 62.707 63.200 -0.210 0.000 0.829 199 S HN 0.412 nan 8.310 nan 0.000 0.475 200 S N 0.154 115.807 115.700 -0.078 0.000 2.528 200 S HA 0.304 4.774 4.470 0.000 0.000 0.219 200 S C 0.591 175.175 174.600 -0.028 0.000 0.985 200 S CA -0.467 57.708 58.200 -0.042 0.000 0.914 200 S CB -0.578 62.590 63.200 -0.053 0.000 0.776 200 S HN 0.507 nan 8.310 nan 0.000 0.526 201 L N 2.517 123.721 121.223 -0.031 0.000 2.439 201 L HA 0.427 4.767 4.340 0.000 0.000 0.261 201 L C 0.574 177.439 176.870 -0.008 0.000 1.153 201 L CA -0.605 54.223 54.840 -0.020 0.000 0.808 201 L CB 0.420 42.465 42.059 -0.023 0.000 1.126 201 L HN 0.334 nan 8.230 nan 0.000 0.460 202 E N 1.726 121.923 120.200 -0.004 0.000 2.191 202 E HA 0.168 4.518 4.350 0.000 0.000 0.278 202 E C -0.646 175.956 176.600 0.002 0.000 0.972 202 E CA -0.826 55.575 56.400 0.001 0.000 0.804 202 E CB 1.678 31.379 29.700 0.003 0.000 1.110 202 E HN 0.504 nan 8.360 nan 0.000 0.394 203 E N 2.359 122.563 120.200 0.005 0.000 3.730 203 E HA -0.183 4.167 4.350 0.000 0.000 0.210 203 E C 0.520 177.122 176.600 0.004 0.000 2.009 203 E CA 1.244 57.647 56.400 0.006 0.000 0.925 203 E CB -1.526 28.178 29.700 0.006 0.000 0.994 203 E HN 1.047 nan 8.360 nan 0.000 0.339 204 G N 3.572 112.375 108.800 0.005 0.000 2.451 204 G HA2 -0.371 3.589 3.960 0.000 0.000 0.296 204 G HA3 -0.371 3.589 3.960 0.000 0.000 0.296 204 G C 0.163 175.064 174.900 0.002 0.000 0.922 204 G CA 0.892 45.994 45.100 0.004 0.000 1.074 204 G HN 0.648 nan 8.290 nan 0.000 0.509 205 E N -0.342 119.858 120.200 -0.001 0.000 2.266 205 E HA 0.411 4.762 4.350 0.000 0.000 0.277 205 E C 0.371 176.968 176.600 -0.005 0.000 1.018 205 E CA -0.820 55.578 56.400 -0.003 0.000 0.840 205 E CB 0.647 30.343 29.700 -0.005 0.000 1.082 205 E HN 0.253 nan 8.360 nan 0.000 0.395 206 E N 2.388 122.585 120.200 -0.004 0.000 2.413 206 E HA 0.077 4.427 4.350 0.000 0.000 0.263 206 E C -1.093 175.502 176.600 -0.008 0.000 1.015 206 E CA -0.071 56.327 56.400 -0.004 0.000 0.916 206 E CB 0.556 30.255 29.700 -0.002 0.000 0.947 206 E HN 0.311 nan 8.360 nan 0.000 0.440 207 L N 4.589 125.808 121.223 -0.007 0.000 2.301 207 L HA 0.328 4.668 4.340 0.000 0.000 0.278 207 L C -0.498 176.369 176.870 -0.005 0.000 1.022 207 L CA -0.187 54.646 54.840 -0.012 0.000 0.854 207 L CB 0.428 42.477 42.059 -0.018 0.000 1.226 207 L HN 0.384 nan 8.230 nan 0.000 0.429 208 K N 3.011 123.407 120.400 -0.006 0.000 2.149 208 K HA 0.463 4.783 4.320 0.000 0.000 0.245 208 K C 0.178 176.778 176.600 0.000 0.000 1.024 208 K CA -0.134 56.153 56.287 -0.000 0.000 0.899 208 K CB 0.671 33.170 32.500 -0.002 0.000 1.038 208 K HN 0.743 nan 8.250 nan 0.000 0.496 209 A N 3.567 126.392 122.820 0.009 0.000 2.550 209 A HA 0.046 4.366 4.320 0.000 0.000 0.263 209 A C -1.840 175.741 177.584 -0.004 0.000 1.065 209 A CA -0.611 51.434 52.037 0.013 0.000 0.786 209 A CB -0.850 18.164 19.000 0.024 0.000 0.985 209 A HN 0.350 nan 8.150 nan 0.000 0.518 210 P HA 0.292 nan 4.420 nan 0.000 0.279 210 P C -0.482 176.792 177.300 -0.044 0.000 1.282 210 P CA -0.452 62.623 63.100 -0.041 0.000 0.788 210 P CB 0.693 32.354 31.700 -0.064 0.000 1.139 211 E N -0.227 119.935 120.200 -0.063 0.000 2.231 211 E HA 0.601 4.952 4.350 0.000 0.000 0.277 211 E C -0.438 176.081 176.600 -0.135 0.000 0.999 211 E CA -0.580 55.778 56.400 -0.071 0.000 0.827 211 E CB 1.044 30.707 29.700 -0.063 0.000 1.101 211 E HN 0.327 nan 8.360 nan 0.000 0.393 212 I N 1.346 121.805 120.570 -0.186 0.000 2.619 212 I HA 0.574 4.744 4.170 0.000 0.000 0.292 212 I C -0.933 174.985 176.117 -0.332 0.000 1.100 212 I CA -0.792 60.278 61.300 -0.383 0.000 1.043 212 I CB 2.082 39.612 38.000 -0.783 0.000 1.239 212 I HN 0.550 nan 8.210 nan 0.000 0.420 213 A N 3.904 126.597 122.820 -0.213 0.000 2.449 213 A HA 0.914 5.235 4.320 0.000 0.000 0.302 213 A C -0.720 176.948 177.584 0.139 0.000 1.048 213 A CA -0.494 51.569 52.037 0.043 0.000 0.708 213 A CB 1.926 20.997 19.000 0.117 0.000 1.274 213 A HN 0.715 nan 8.150 nan 0.000 0.410 214 S N 1.102 116.957 115.700 0.259 0.000 2.588 214 S HA 0.849 5.319 4.470 0.000 0.000 0.275 214 S C -0.934 173.626 174.600 -0.067 0.000 1.130 214 S CA -0.553 57.755 58.200 0.180 0.000 0.855 214 S CB 1.445 64.815 63.200 0.282 0.000 1.116 214 S HN 1.500 nan 8.310 nan 0.000 0.472 215 I N 1.845 122.263 120.570 -0.253 0.000 2.752 215 I HA 0.648 4.818 4.170 0.000 0.000 0.295 215 I C -1.108 174.908 176.117 -0.168 0.000 1.219 215 I CA -0.267 60.812 61.300 -0.369 0.000 1.030 215 I CB 2.332 39.788 38.000 -0.907 0.000 1.259 215 I HN 1.089 nan 8.210 nan 0.000 0.423 216 T N 3.439 117.953 114.554 -0.067 0.000 2.908 216 T HA 0.595 4.945 4.350 0.000 0.000 0.290 216 T C -0.267 174.408 174.700 -0.043 0.000 1.034 216 T CA -0.724 61.347 62.100 -0.047 0.000 1.010 216 T CB 1.676 70.592 68.868 0.081 0.000 1.068 216 T HN 0.305 nan 8.240 nan 0.000 0.481 217 V N 2.328 122.206 119.914 -0.060 0.000 2.814 217 V HA 0.350 4.470 4.120 0.000 0.000 0.307 217 V C 1.960 178.050 176.094 -0.007 0.000 1.089 217 V CA 1.635 63.911 62.300 -0.041 0.000 1.212 217 V CB -0.020 31.775 31.823 -0.046 0.000 0.912 217 V HN 1.559 nan 8.190 nan 0.000 0.497 218 G N 3.230 112.027 108.800 -0.006 0.000 2.234 218 G HA2 -0.243 3.717 3.960 0.000 0.000 0.260 218 G HA3 -0.243 3.717 3.960 0.000 0.000 0.260 218 G C 0.197 175.137 174.900 0.067 0.000 0.987 218 G CA 0.387 45.496 45.100 0.016 0.000 0.625 218 G HN 0.660 nan 8.290 nan 0.000 0.532 219 N N -0.192 118.561 118.700 0.089 0.000 2.619 219 N HA 0.653 5.393 4.740 0.000 0.000 0.294 219 N C 0.055 175.687 175.510 0.203 0.000 1.279 219 N CA -0.545 52.579 53.050 0.124 0.000 0.867 219 N CB 0.942 39.472 38.487 0.072 0.000 1.329 219 N HN 0.316 nan 8.380 nan 0.000 0.557 220 K N -0.253 120.220 120.400 0.122 0.000 2.132 220 K HA 0.328 4.648 4.320 0.000 0.000 0.241 220 K C -0.544 176.076 176.600 0.033 0.000 1.000 220 K CA -0.499 55.803 56.287 0.025 0.000 0.911 220 K CB 0.702 33.163 32.500 -0.064 0.000 1.093 220 K HN 0.375 nan 8.250 nan 0.000 0.460 221 Y N 1.454 121.743 120.300 -0.018 0.000 2.578 221 Y HA -0.030 4.520 4.550 0.000 0.000 0.339 221 Y C 0.446 176.371 175.900 0.043 0.000 1.231 221 Y CA 0.551 58.669 58.100 0.030 0.000 1.461 221 Y CB 0.628 39.092 38.460 0.007 0.000 1.323 221 Y HN 0.428 nan 8.280 nan 0.000 0.590 222 R N 3.635 124.316 120.500 0.301 0.000 2.574 222 R HA 0.554 4.895 4.340 0.000 0.000 0.288 222 R C -2.108 174.374 176.300 0.302 0.000 1.004 222 R CA -0.886 55.356 56.100 0.237 0.000 0.895 222 R CB 1.252 31.657 30.300 0.175 0.000 1.191 222 R HN 0.359 nan 8.270 nan 0.000 0.444 223 I N 3.582 124.286 120.570 0.223 0.000 2.321 223 I HA 0.240 4.410 4.170 0.000 0.000 0.291 223 I C -0.209 176.072 176.117 0.274 0.000 0.998 223 I CA -1.261 60.164 61.300 0.209 0.000 1.227 223 I CB 0.171 38.233 38.000 0.102 0.000 1.368 223 I HN 0.556 nan 8.210 nan 0.000 0.466 224 Y N 5.070 125.391 120.300 0.035 0.000 2.511 224 Y HA 0.045 4.596 4.550 0.000 0.000 0.332 224 Y C 1.159 177.074 175.900 0.025 0.000 1.177 224 Y CA -0.671 57.446 58.100 0.029 0.000 1.422 224 Y CB 0.041 38.505 38.460 0.007 0.000 1.271 224 Y HN 0.551 nan 8.280 nan 0.000 0.550 225 D N 2.748 123.237 120.400 0.148 0.000 2.312 225 D HA 0.000 4.641 4.640 0.000 0.000 0.248 225 D C 0.859 177.220 176.300 0.101 0.000 1.086 225 D CA -0.521 53.536 54.000 0.094 0.000 0.948 225 D CB 1.062 41.895 40.800 0.054 0.000 1.162 225 D HN 0.607 nan 8.370 nan 0.000 0.446 226 Q N 0.808 120.653 119.800 0.075 0.000 2.364 226 Q HA -0.192 4.148 4.340 0.000 0.000 0.207 226 Q C 0.873 176.919 176.000 0.077 0.000 0.970 226 Q CA 1.299 57.146 55.803 0.075 0.000 0.888 226 Q CB -0.136 28.631 28.738 0.048 0.000 0.951 226 Q HN 0.632 nan 8.270 nan 0.000 0.469 227 E N 1.055 121.293 120.200 0.063 0.000 2.046 227 E HA -0.178 4.172 4.350 0.000 0.000 0.190 227 E C 1.831 178.475 176.600 0.073 0.000 0.982 227 E CA 1.133 57.564 56.400 0.053 0.000 0.800 227 E CB -0.039 29.679 29.700 0.031 0.000 0.756 227 E HN 0.571 nan 8.360 nan 0.000 0.449 228 E N 0.805 121.056 120.200 0.085 0.000 2.153 228 E HA -0.146 4.204 4.350 0.000 0.000 0.194 228 E C 2.041 178.815 176.600 0.290 0.000 0.988 228 E CA 0.766 57.236 56.400 0.117 0.000 0.811 228 E CB 0.264 29.977 29.700 0.022 0.000 0.746 228 E HN 0.016 nan 8.360 nan 0.000 0.466 229 V N 0.814 120.896 119.914 0.279 0.000 2.667 229 V HA -0.174 3.946 4.120 0.000 0.000 0.252 229 V C 2.273 178.560 176.094 0.322 0.000 1.065 229 V CA 1.644 64.139 62.300 0.325 0.000 1.083 229 V CB -0.352 31.575 31.823 0.174 0.000 0.692 229 V HN 0.147 nan 8.190 nan 0.000 0.468 230 K N 0.653 121.173 120.400 0.199 0.000 2.097 230 K HA -0.128 4.192 4.320 0.000 0.000 0.206 230 K C 1.981 178.653 176.600 0.120 0.000 1.049 230 K CA 1.197 57.563 56.287 0.131 0.000 0.933 230 K CB -0.158 32.385 32.500 0.072 0.000 0.717 230 K HN 0.345 nan 8.250 nan 0.000 0.442 231 K N -0.693 119.759 120.400 0.088 0.000 2.589 231 K HA -0.118 4.203 4.320 0.000 0.000 0.195 231 K C 0.612 177.060 176.600 -0.252 0.000 1.040 231 K CA 0.815 57.040 56.287 -0.104 0.000 0.950 231 K CB 0.004 32.377 32.500 -0.211 0.000 0.781 231 K HN 0.151 nan 8.250 nan 0.000 0.486 232 F N -0.059 119.907 119.950 0.028 0.000 2.704 232 F HA 0.192 4.719 4.527 0.000 0.000 0.304 232 F C 0.788 176.594 175.800 0.010 0.000 1.094 232 F CA -0.400 57.614 58.000 0.023 0.000 1.275 232 F CB 0.157 39.178 39.000 0.035 0.000 1.073 232 F HN -0.178 nan 8.300 nan 0.000 0.586 233 L N 0.000 121.320 121.223 0.162 0.000 2.949 233 L HA 0.000 4.340 4.340 0.000 0.000 0.249 233 L CA 0.000 54.894 54.840 0.089 0.000 0.813 233 L CB 0.000 42.100 42.059 0.068 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502