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 1ceq_1_A DATA FIRST_RESID 19 DATA SEQUENCE PKAKIVLVGS GMIGGXVMAT LIVQKNLGDX VVLFDIVKNM PHGKALDTSH DATA SEQUENCE TNVMYSNCKV SGSXNTYDDL AGSDVVIVTA GFTXXXXXXN RDDLLPLNNK DATA SEQUENCE IMIEIGGHIK KNCNAFIIVV TNPVDVMVQL LHQHSGVPKN KIIGLGGVLD DATA SEQUENCE TSRLKYYISQ KLNVCPRDVN AHIVGAHGNK MVLLKRYITV PQEFINNKXL DATA SEQUENCE ISDAEXLEAI FDRTVNTALE IVNLHASPYV APAAAIIEMA ESYLKDLKKV DATA SEQUENCE LICSTLLEGQ YGHSDXIFGG TPVVLGANGV EXQVIELQLN SEEKAKFDEA DATA SEQUENCE IAETKRMKAL A 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 19 P HA 0.000 nan 4.420 nan 0.000 0.216 19 P C 0.000 177.309 177.300 0.014 0.000 1.155 19 P CA 0.000 63.107 63.100 0.012 0.000 0.800 19 P CB 0.000 31.707 31.700 0.012 0.000 0.726 20 K N 0.586 120.996 120.400 0.016 0.000 2.440 20 K HA 0.493 4.814 4.320 0.002 0.000 0.270 20 K C 0.276 176.892 176.600 0.027 0.000 0.980 20 K CA 0.256 56.555 56.287 0.020 0.000 0.953 20 K CB 0.092 32.605 32.500 0.021 0.000 0.925 20 K HN 0.488 nan 8.250 nan 0.000 0.497 21 A N 2.734 125.574 122.820 0.033 0.000 2.386 21 A HA 0.092 4.413 4.320 0.002 0.000 0.248 21 A C -0.212 177.401 177.584 0.047 0.000 1.082 21 A CA 0.009 52.076 52.037 0.050 0.000 0.789 21 A CB 0.306 19.345 19.000 0.065 0.000 1.025 21 A HN 0.705 nan 8.150 nan 0.000 0.490 22 K N 1.999 122.431 120.400 0.053 0.000 2.307 22 K HA 0.593 4.914 4.320 0.002 0.000 0.263 22 K C -1.531 175.099 176.600 0.050 0.000 0.973 22 K CA -0.285 56.028 56.287 0.043 0.000 0.846 22 K CB 0.592 33.113 32.500 0.036 0.000 1.100 22 K HN 0.613 nan 8.250 nan 0.000 0.438 23 I N 4.924 125.519 120.570 0.043 0.000 2.382 23 I HA 0.221 4.392 4.170 0.002 0.000 0.285 23 I C -0.764 175.371 176.117 0.029 0.000 1.007 23 I CA -1.117 60.209 61.300 0.044 0.000 1.142 23 I CB 1.855 39.883 38.000 0.047 0.000 1.289 23 I HN 0.243 nan 8.210 nan 0.000 0.453 24 V N 7.467 127.395 119.914 0.022 0.000 2.370 24 V HA 0.358 4.480 4.120 0.002 0.000 0.279 24 V C 0.125 176.231 176.094 0.019 0.000 1.029 24 V CA -0.543 61.765 62.300 0.013 0.000 0.870 24 V CB 1.554 33.370 31.823 -0.011 0.000 0.984 24 V HN 0.482 nan 8.190 nan 0.000 0.451 25 L N 5.677 126.920 121.223 0.034 0.000 2.272 25 L HA 0.408 4.750 4.340 0.002 0.000 0.284 25 L C -0.207 176.716 176.870 0.088 0.000 1.045 25 L CA -0.546 54.317 54.840 0.039 0.000 0.842 25 L CB 1.298 43.369 42.059 0.021 0.000 1.224 25 L HN 0.371 nan 8.230 nan 0.000 0.430 26 V N 3.494 123.463 119.914 0.093 0.000 2.326 26 V HA 0.555 4.676 4.120 0.002 0.000 0.249 26 V C 0.777 176.965 176.094 0.157 0.000 1.114 26 V CA -0.025 62.394 62.300 0.197 0.000 1.028 26 V CB 0.038 31.924 31.823 0.106 0.000 1.170 26 V HN 0.997 nan 8.190 nan 0.000 0.494 27 G N 3.575 112.452 108.800 0.129 0.000 3.239 27 G HA2 0.031 3.992 3.960 0.002 0.000 0.666 27 G HA3 0.031 3.992 3.960 0.002 0.000 0.666 27 G C -0.184 174.687 174.900 -0.049 0.000 1.313 27 G CA -0.291 44.808 45.100 -0.003 0.000 1.001 27 G HN 1.055 nan 8.290 nan 0.000 0.573 28 S N 1.324 116.957 115.700 -0.111 0.000 2.525 28 S HA 0.645 5.116 4.470 0.002 0.000 0.242 28 S C 1.231 175.758 174.600 -0.121 0.000 1.164 28 S CA 0.619 58.751 58.200 -0.114 0.000 1.154 28 S CB 0.692 63.801 63.200 -0.152 0.000 0.875 28 S HN 1.767 nan 8.310 nan 0.000 0.482 29 G N 1.640 110.372 108.800 -0.114 0.000 2.546 29 G HA2 0.340 4.301 3.960 0.002 0.000 0.239 29 G HA3 0.340 4.301 3.960 0.002 0.000 0.239 29 G C 1.089 175.886 174.900 -0.171 0.000 1.476 29 G CA -0.461 44.558 45.100 -0.135 0.000 1.064 29 G HN 0.268 nan 8.290 nan 0.000 0.561 30 M N -0.541 118.906 119.600 -0.256 0.000 2.086 30 M HA 0.024 4.506 4.480 0.002 0.000 0.261 30 M C 2.617 178.769 176.300 -0.247 0.000 1.067 30 M CA 1.158 56.181 55.300 -0.461 0.000 1.116 30 M CB -1.227 30.792 32.600 -0.969 0.000 1.348 30 M HN 0.402 nan 8.290 nan 0.000 0.407 31 I N -0.246 120.269 120.570 -0.091 0.000 2.252 31 I HA -0.176 3.995 4.170 0.002 0.000 0.245 31 I C 2.611 178.723 176.117 -0.007 0.000 1.102 31 I CA 1.290 62.602 61.300 0.020 0.000 1.385 31 I CB -1.026 36.999 38.000 0.041 0.000 1.064 31 I HN 0.326 nan 8.210 nan 0.000 0.414 32 G N 0.738 109.515 108.800 -0.038 0.000 2.440 32 G HA2 -0.135 3.826 3.960 0.002 0.000 0.218 32 G HA3 -0.135 3.826 3.960 0.002 0.000 0.218 32 G C 1.096 175.973 174.900 -0.037 0.000 1.154 32 G CA 0.734 45.813 45.100 -0.035 0.000 0.767 32 G HN 0.493 nan 8.290 nan 0.000 0.552 36 M N 0.962 120.576 119.600 0.024 0.000 2.117 36 M HA -0.104 4.377 4.480 0.002 0.000 0.262 36 M C 2.325 178.633 176.300 0.014 0.000 1.065 36 M CA 2.520 57.833 55.300 0.020 0.000 1.114 36 M CB -0.346 32.265 32.600 0.018 0.000 1.361 36 M HN 0.511 nan 8.290 nan 0.000 0.408 37 A N -0.160 122.662 122.820 0.003 0.000 1.902 37 A HA -0.147 4.174 4.320 0.002 0.000 0.217 37 A C 2.166 179.750 177.584 -0.001 0.000 1.181 37 A CA 2.206 54.241 52.037 -0.003 0.000 0.623 37 A CB -1.147 17.841 19.000 -0.019 0.000 0.818 37 A HN 0.456 nan 8.150 nan 0.000 0.443 38 T N 0.503 115.058 114.554 0.002 0.000 2.684 38 T HA -0.111 4.240 4.350 0.002 0.000 0.267 38 T C 1.790 176.498 174.700 0.013 0.000 1.036 38 T CA 1.536 63.640 62.100 0.007 0.000 1.148 38 T CB -0.356 68.520 68.868 0.014 0.000 0.863 38 T HN 0.364 nan 8.240 nan 0.000 0.436 39 L N -0.040 121.194 121.223 0.018 0.000 2.156 39 L HA 0.037 4.378 4.340 0.002 0.000 0.208 39 L C 2.411 179.294 176.870 0.022 0.000 1.095 39 L CA 0.945 55.798 54.840 0.021 0.000 0.770 39 L CB -0.492 41.580 42.059 0.022 0.000 0.914 39 L HN 0.277 nan 8.230 nan 0.000 0.439 40 I N -0.856 119.727 120.570 0.021 0.000 2.226 40 I HA -0.258 3.913 4.170 0.002 0.000 0.245 40 I C 2.400 178.530 176.117 0.021 0.000 1.100 40 I CA 1.029 62.343 61.300 0.023 0.000 1.374 40 I CB -0.194 37.819 38.000 0.023 0.000 1.057 40 I HN -0.005 nan 8.210 nan 0.000 0.413 41 V N 0.162 120.086 119.914 0.016 0.000 2.358 41 V HA -0.245 3.876 4.120 0.002 0.000 0.246 41 V C 2.486 178.595 176.094 0.025 0.000 1.047 41 V CA 1.489 63.798 62.300 0.016 0.000 1.035 41 V CB -0.697 31.128 31.823 0.005 0.000 0.658 41 V HN 0.430 nan 8.190 nan 0.000 0.452 42 Q N 0.547 120.361 119.800 0.025 0.000 2.112 42 Q HA -0.225 4.116 4.340 0.002 0.000 0.206 42 Q C 2.049 178.074 176.000 0.041 0.000 0.987 42 Q CA 1.612 57.435 55.803 0.033 0.000 0.858 42 Q CB -0.315 28.441 28.738 0.029 0.000 0.905 42 Q HN 0.615 nan 8.270 nan 0.000 0.420 43 K N 0.414 120.834 120.400 0.033 0.000 2.404 43 K HA 0.027 4.348 4.320 0.002 0.000 0.194 43 K C 0.137 176.756 176.600 0.032 0.000 1.023 43 K CA -0.029 56.278 56.287 0.032 0.000 1.094 43 K CB 0.133 32.649 32.500 0.026 0.000 0.841 43 K HN 0.104 nan 8.250 nan 0.000 0.523 44 N N 1.184 119.905 118.700 0.034 0.000 2.725 44 N HA -0.193 4.548 4.740 0.002 0.000 0.251 44 N C 0.175 175.701 175.510 0.027 0.000 1.031 44 N CA 0.231 53.301 53.050 0.032 0.000 0.720 44 N CB -1.210 37.299 38.487 0.038 0.000 0.930 44 N HN 0.232 nan 8.380 nan 0.000 0.543 45 L N -1.862 119.378 121.223 0.027 0.000 2.131 45 L HA 0.243 4.584 4.340 0.002 0.000 0.206 45 L C 1.600 178.488 176.870 0.031 0.000 1.087 45 L CA 1.117 55.975 54.840 0.029 0.000 0.767 45 L CB -0.350 41.730 42.059 0.035 0.000 0.917 45 L HN 0.535 nan 8.230 nan 0.000 0.441 46 G N -1.599 107.219 108.800 0.030 0.000 2.313 46 G HA2 0.088 4.049 3.960 0.002 0.000 0.296 46 G HA3 0.088 4.049 3.960 0.002 0.000 0.296 46 G C -1.742 173.174 174.900 0.026 0.000 1.356 46 G CA -0.804 44.313 45.100 0.030 0.000 0.833 46 G HN -0.172 nan 8.290 nan 0.000 0.552 50 V N 5.229 125.148 119.914 0.008 0.000 2.409 50 V HA 0.512 4.633 4.120 0.002 0.000 0.291 50 V C -0.295 175.803 176.094 0.007 0.000 1.020 50 V CA -0.480 61.824 62.300 0.006 0.000 0.848 50 V CB 1.706 33.540 31.823 0.018 0.000 0.990 50 V HN 0.673 nan 8.190 nan 0.000 0.430 51 L N 6.083 127.289 121.223 -0.027 0.000 2.282 51 L HA 0.453 4.794 4.340 0.002 0.000 0.287 51 L C -0.500 176.330 176.870 -0.066 0.000 1.075 51 L CA -0.030 54.781 54.840 -0.049 0.000 0.839 51 L CB 0.442 42.446 42.059 -0.092 0.000 1.219 51 L HN 0.612 nan 8.230 nan 0.000 0.434 52 F N 4.044 123.902 119.950 -0.154 0.000 2.422 52 F HA 0.597 5.125 4.527 0.002 0.000 0.333 52 F C -0.255 175.424 175.800 -0.201 0.000 1.095 52 F CA -0.151 57.729 58.000 -0.201 0.000 1.038 52 F CB 1.060 39.942 39.000 -0.197 0.000 1.156 52 F HN 0.385 nan 8.300 nan 0.000 0.483 53 D N 4.643 124.224 120.400 -1.366 0.000 2.648 53 D HA 0.215 4.856 4.640 0.002 0.000 0.244 53 D C 0.284 175.905 176.300 -1.133 0.000 1.244 53 D CA -0.381 53.014 54.000 -1.009 0.000 0.772 53 D CB 2.106 42.617 40.800 -0.482 0.000 1.379 53 D HN 0.439 nan 8.370 nan 0.000 0.428 54 I N 0.862 121.036 120.570 -0.660 0.000 2.876 54 I HA -0.001 4.171 4.170 0.002 0.000 0.264 54 I C 0.990 176.932 176.117 -0.291 0.000 1.204 54 I CA 0.687 61.738 61.300 -0.414 0.000 1.485 54 I CB -0.139 37.742 38.000 -0.197 0.000 1.103 54 I HN 0.150 nan 8.210 nan 0.000 0.446 55 V N 2.862 122.612 119.914 -0.274 0.000 2.529 55 V HA -0.032 4.089 4.120 0.002 0.000 0.292 55 V C 0.715 176.701 176.094 -0.179 0.000 1.028 55 V CA -0.500 61.689 62.300 -0.186 0.000 1.074 55 V CB 0.502 32.231 31.823 -0.157 0.000 0.958 55 V HN 0.217 nan 8.190 nan 0.000 0.481 56 K N 5.625 125.957 120.400 -0.115 0.000 2.451 56 K HA 0.035 4.356 4.320 0.002 0.000 0.280 56 K C 0.989 177.564 176.600 -0.042 0.000 1.020 56 K CA 0.628 56.871 56.287 -0.073 0.000 1.008 56 K CB -0.199 32.276 32.500 -0.041 0.000 0.917 56 K HN 0.674 nan 8.250 nan 0.000 0.478 57 N N 2.075 120.790 118.700 0.025 0.000 2.922 57 N HA -0.305 4.436 4.740 0.002 0.000 0.224 57 N C 0.906 176.443 175.510 0.045 0.000 0.833 57 N CA 1.796 54.928 53.050 0.138 0.000 1.103 57 N CB -1.139 37.389 38.487 0.068 0.000 1.000 57 N HN 0.745 nan 8.380 nan 0.000 0.621 58 M N 1.054 120.624 119.600 -0.050 0.000 2.073 58 M HA -0.087 4.394 4.480 0.002 0.000 0.258 58 M C -1.069 175.168 176.300 -0.104 0.000 1.070 58 M CA 2.485 57.740 55.300 -0.075 0.000 1.103 58 M CB -1.669 30.871 32.600 -0.100 0.000 1.321 58 M HN 0.110 nan 8.290 nan 0.000 0.405 59 P HA -0.165 nan 4.420 nan 0.000 0.218 59 P C 0.851 178.028 177.300 -0.204 0.000 1.148 59 P CA 1.786 64.747 63.100 -0.231 0.000 0.822 59 P CB -0.577 30.913 31.700 -0.350 0.000 0.784 60 H N -0.486 118.533 119.070 -0.086 0.000 2.357 60 H HA -0.018 4.539 4.556 0.002 0.000 0.301 60 H C 2.419 177.710 175.328 -0.061 0.000 1.082 60 H CA 1.513 57.521 56.048 -0.067 0.000 1.342 60 H CB -0.744 28.983 29.762 -0.059 0.000 1.389 60 H HN 0.173 nan 8.280 nan 0.000 0.511 61 G N 0.863 109.700 108.800 0.062 0.000 2.421 61 G HA2 -0.236 3.726 3.960 0.002 0.000 0.216 61 G HA3 -0.236 3.726 3.960 0.002 0.000 0.216 61 G C 1.455 176.346 174.900 -0.015 0.000 1.171 61 G CA 0.647 45.758 45.100 0.018 0.000 0.775 61 G HN 0.298 nan 8.290 nan 0.000 0.543 62 K N 0.614 120.991 120.400 -0.039 0.000 2.057 62 K HA 0.046 4.368 4.320 0.002 0.000 0.207 62 K C 2.954 179.516 176.600 -0.064 0.000 1.049 62 K CA 0.941 57.195 56.287 -0.054 0.000 0.931 62 K CB -0.226 32.232 32.500 -0.071 0.000 0.714 62 K HN 0.267 nan 8.250 nan 0.000 0.440 63 A N 1.664 124.445 122.820 -0.065 0.000 1.902 63 A HA -0.171 4.150 4.320 0.002 0.000 0.217 63 A C 2.120 179.637 177.584 -0.111 0.000 1.181 63 A CA 1.169 53.163 52.037 -0.072 0.000 0.623 63 A CB -0.553 18.416 19.000 -0.050 0.000 0.818 63 A HN 0.211 nan 8.150 nan 0.000 0.443 64 L N 0.443 121.607 121.223 -0.097 0.000 1.989 64 L HA -0.187 4.154 4.340 0.002 0.000 0.211 64 L C 2.044 178.686 176.870 -0.381 0.000 1.071 64 L CA 2.837 57.571 54.840 -0.178 0.000 0.749 64 L CB -0.855 41.179 42.059 -0.041 0.000 0.890 64 L HN 0.494 nan 8.230 nan 0.000 0.431 65 D N -1.342 118.962 120.400 -0.160 0.000 2.106 65 D HA -0.214 4.428 4.640 0.002 0.000 0.191 65 D C 1.907 178.115 176.300 -0.153 0.000 0.997 65 D CA 2.097 56.048 54.000 -0.080 0.000 0.834 65 D CB -0.189 40.604 40.800 -0.011 0.000 0.956 65 D HN 0.433 nan 8.370 nan 0.000 0.448 66 T N -0.715 113.757 114.554 -0.136 0.000 2.833 66 T HA -0.154 4.198 4.350 0.002 0.000 0.269 66 T C 2.048 176.665 174.700 -0.139 0.000 1.054 66 T CA 1.718 63.758 62.100 -0.100 0.000 1.135 66 T CB -0.542 68.285 68.868 -0.068 0.000 0.869 66 T HN 0.320 nan 8.240 nan 0.000 0.466 67 S N 1.789 117.344 115.700 -0.243 0.000 2.400 67 S HA -0.237 4.234 4.470 0.002 0.000 0.232 67 S C 1.687 176.184 174.600 -0.172 0.000 1.025 67 S CA 1.374 59.443 58.200 -0.218 0.000 0.993 67 S CB -0.850 62.205 63.200 -0.241 0.000 0.808 67 S HN 0.743 nan 8.310 nan 0.000 0.478 68 H N 1.653 120.717 119.070 -0.011 0.000 2.491 68 H HA 0.011 4.568 4.556 0.002 0.000 0.290 68 H C 2.513 177.824 175.328 -0.028 0.000 1.050 68 H CA 1.297 57.335 56.048 -0.018 0.000 1.309 68 H CB -0.388 29.363 29.762 -0.018 0.000 1.392 68 H HN 0.729 nan 8.280 nan 0.000 0.554 69 T N -1.471 113.114 114.554 0.052 0.000 3.098 69 T HA -0.103 4.248 4.350 0.002 0.000 0.266 69 T C 1.730 176.424 174.700 -0.010 0.000 1.145 69 T CA 0.572 62.680 62.100 0.014 0.000 1.092 69 T CB -0.090 68.779 68.868 0.002 0.000 0.908 69 T HN 0.351 nan 8.240 nan 0.000 0.526 70 N N 1.253 119.953 118.700 -0.000 0.000 2.104 70 N HA -0.087 4.654 4.740 0.002 0.000 0.190 70 N C 1.859 177.350 175.510 -0.032 0.000 1.024 70 N CA 1.310 54.358 53.050 -0.004 0.000 0.853 70 N CB -0.353 38.140 38.487 0.010 0.000 1.008 70 N HN 0.336 nan 8.380 nan 0.000 0.424 71 V N 1.598 121.492 119.914 -0.034 0.000 2.237 71 V HA -0.195 3.927 4.120 0.002 0.000 0.245 71 V C 1.674 177.645 176.094 -0.205 0.000 1.046 71 V CA 1.349 63.600 62.300 -0.082 0.000 1.007 71 V CB -0.412 31.383 31.823 -0.047 0.000 0.638 71 V HN 0.223 nan 8.190 nan 0.000 0.445 72 M N -0.100 119.396 119.600 -0.174 0.000 2.834 72 M HA -0.013 4.468 4.480 0.002 0.000 0.208 72 M C -0.330 175.756 176.300 -0.358 0.000 1.062 72 M CA 1.213 56.363 55.300 -0.251 0.000 1.049 72 M CB -1.054 31.473 32.600 -0.122 0.000 1.768 72 M HN 0.499 nan 8.290 nan 0.000 0.506 73 Y N -3.267 117.043 120.300 0.015 0.000 3.321 73 Y HA 0.196 4.747 4.550 0.002 0.000 0.234 73 Y C 0.512 176.419 175.900 0.012 0.000 0.930 73 Y CA -0.986 57.122 58.100 0.013 0.000 1.217 73 Y CB -0.631 37.836 38.460 0.011 0.000 1.278 73 Y HN 0.162 nan 8.280 nan 0.000 0.689 74 S N -0.498 115.265 115.700 0.106 0.000 2.766 74 S HA 0.696 5.167 4.470 0.002 0.000 0.307 74 S C -0.402 174.228 174.600 0.051 0.000 1.121 74 S CA -0.669 57.576 58.200 0.076 0.000 0.980 74 S CB 2.340 65.575 63.200 0.058 0.000 1.159 74 S HN 0.174 nan 8.310 nan 0.000 0.546 75 N N -0.165 118.559 118.700 0.039 0.000 2.697 75 N HA 0.335 5.076 4.740 0.002 0.000 0.253 75 N C -1.919 173.605 175.510 0.023 0.000 1.604 75 N CA -0.307 52.761 53.050 0.030 0.000 0.772 75 N CB 0.227 38.733 38.487 0.031 0.000 1.267 75 N HN 0.696 nan 8.380 nan 0.000 0.510 76 C N 1.378 120.689 119.300 0.019 0.000 2.322 76 C HA 0.479 4.940 4.460 0.002 0.000 0.324 76 C C 0.493 175.487 174.990 0.006 0.000 1.284 76 C CA -1.024 58.002 59.018 0.014 0.000 1.606 76 C CB 0.532 28.280 27.740 0.014 0.000 2.251 76 C HN 0.373 nan 8.230 nan 0.000 0.502 77 K N 1.651 122.055 120.400 0.008 0.000 2.350 77 K HA 0.490 4.811 4.320 0.002 0.000 0.279 77 K C -0.795 175.802 176.600 -0.005 0.000 1.027 77 K CA -0.005 56.283 56.287 0.002 0.000 0.969 77 K CB 0.722 33.227 32.500 0.009 0.000 0.954 77 K HN 0.492 nan 8.250 nan 0.000 0.474 78 V N 2.999 122.902 119.914 -0.018 0.000 2.409 78 V HA 0.241 4.363 4.120 0.002 0.000 0.290 78 V C -0.645 175.435 176.094 -0.023 0.000 1.017 78 V CA -0.690 61.594 62.300 -0.026 0.000 0.841 78 V CB 1.262 33.056 31.823 -0.048 0.000 1.003 78 V HN 0.930 nan 8.190 nan 0.000 0.426 79 S N 2.950 118.643 115.700 -0.012 0.000 2.599 79 S HA 0.926 5.397 4.470 0.002 0.000 0.287 79 S C -0.044 174.535 174.600 -0.035 0.000 1.105 79 S CA -0.434 57.770 58.200 0.006 0.000 0.899 79 S CB 2.121 65.342 63.200 0.035 0.000 1.100 79 S HN 0.955 nan 8.310 nan 0.000 0.482 80 G N -0.137 108.623 108.800 -0.066 0.000 2.488 80 G HA2 0.679 4.640 3.960 0.002 0.000 0.318 80 G HA3 0.679 4.640 3.960 0.002 0.000 0.318 80 G C -0.520 174.145 174.900 -0.392 0.000 1.188 80 G CA -0.449 44.446 45.100 -0.341 0.000 0.944 80 G HN 1.114 nan 8.290 nan 0.000 0.495 84 T N -0.058 114.576 114.554 0.132 0.000 2.809 84 T HA 0.226 4.577 4.350 0.002 0.000 0.284 84 T C 0.251 174.936 174.700 -0.025 0.000 0.992 84 T CA -0.363 61.789 62.100 0.087 0.000 0.957 84 T CB 1.079 69.976 68.868 0.048 0.000 0.942 84 T HN 0.049 nan 8.240 nan 0.000 0.439 85 Y N 1.513 121.712 120.300 -0.170 0.000 2.315 85 Y HA -0.120 4.431 4.550 0.002 0.000 0.288 85 Y C 2.240 177.888 175.900 -0.421 0.000 1.154 85 Y CA 1.160 58.889 58.100 -0.618 0.000 1.229 85 Y CB -0.108 37.621 38.460 -1.219 0.000 0.980 85 Y HN 0.646 nan 8.280 nan 0.000 0.540 86 D N -0.329 120.022 120.400 -0.081 0.000 2.350 86 D HA -0.132 4.509 4.640 0.002 0.000 0.216 86 D C 1.138 177.420 176.300 -0.029 0.000 0.968 86 D CA 0.807 54.791 54.000 -0.026 0.000 0.894 86 D CB -0.162 40.648 40.800 0.017 0.000 0.909 86 D HN 0.190 nan 8.370 nan 0.000 0.520 87 D N -0.267 120.105 120.400 -0.046 0.000 2.378 87 D HA -0.082 4.560 4.640 0.002 0.000 0.222 87 D C 1.849 178.122 176.300 -0.045 0.000 0.980 87 D CA 0.214 54.198 54.000 -0.028 0.000 0.907 87 D CB 0.024 40.823 40.800 -0.002 0.000 0.899 87 D HN 0.390 nan 8.370 nan 0.000 0.527 88 L N 0.505 121.682 121.223 -0.076 0.000 2.275 88 L HA -0.012 4.330 4.340 0.002 0.000 0.215 88 L C 1.155 178.016 176.870 -0.015 0.000 1.119 88 L CA -0.069 54.737 54.840 -0.057 0.000 0.790 88 L CB -0.274 41.747 42.059 -0.064 0.000 0.919 88 L HN -0.089 nan 8.230 nan 0.000 0.443 89 A N 0.096 122.913 122.820 -0.005 0.000 2.567 89 A HA 0.323 4.644 4.320 0.002 0.000 0.240 89 A C 1.440 179.032 177.584 0.014 0.000 1.053 89 A CA 0.715 52.758 52.037 0.010 0.000 0.755 89 A CB -0.365 18.643 19.000 0.014 0.000 0.978 89 A HN 0.592 nan 8.150 nan 0.000 0.507 90 G N 1.791 110.603 108.800 0.021 0.000 2.176 90 G HA2 -0.228 3.734 3.960 0.002 0.000 0.253 90 G HA3 -0.228 3.734 3.960 0.002 0.000 0.253 90 G C 0.639 175.559 174.900 0.033 0.000 0.979 90 G CA 0.463 45.579 45.100 0.027 0.000 0.641 90 G HN 1.300 nan 8.290 nan 0.000 0.530 91 S N 0.831 116.548 115.700 0.028 0.000 2.563 91 S HA 0.264 4.735 4.470 0.002 0.000 0.294 91 S C 1.201 175.835 174.600 0.057 0.000 1.279 91 S CA 0.415 58.635 58.200 0.033 0.000 1.069 91 S CB 0.508 63.718 63.200 0.017 0.000 0.828 91 S HN 0.352 nan 8.310 nan 0.000 0.497 92 D N 1.945 122.393 120.400 0.079 0.000 2.262 92 D HA 0.099 4.740 4.640 0.002 0.000 0.212 92 D C -0.033 176.349 176.300 0.137 0.000 0.964 92 D CA 0.871 54.948 54.000 0.129 0.000 0.875 92 D CB 0.457 41.349 40.800 0.152 0.000 0.996 92 D HN 0.275 nan 8.370 nan 0.000 0.497 93 V N 1.383 121.357 119.914 0.100 0.000 2.686 93 V HA 0.333 4.454 4.120 0.002 0.000 0.306 93 V C -0.443 175.672 176.094 0.036 0.000 1.065 93 V CA -0.765 61.584 62.300 0.082 0.000 0.894 93 V CB 2.918 34.817 31.823 0.127 0.000 1.004 93 V HN -0.252 nan 8.190 nan 0.000 0.424 94 V N 5.870 125.781 119.914 -0.006 0.000 2.531 94 V HA 0.567 4.688 4.120 0.002 0.000 0.301 94 V C -0.574 175.497 176.094 -0.038 0.000 1.034 94 V CA -0.374 61.913 62.300 -0.023 0.000 0.865 94 V CB 1.912 33.711 31.823 -0.041 0.000 0.995 94 V HN 0.721 nan 8.190 nan 0.000 0.424 95 I N 5.094 125.655 120.570 -0.014 0.000 2.382 95 I HA 0.444 4.615 4.170 0.002 0.000 0.286 95 I C -0.550 175.564 176.117 -0.005 0.000 1.002 95 I CA -0.768 60.523 61.300 -0.014 0.000 1.135 95 I CB 1.978 39.981 38.000 0.006 0.000 1.288 95 I HN 0.281 nan 8.210 nan 0.000 0.448 96 V N 5.083 124.987 119.914 -0.017 0.000 2.350 96 V HA 0.249 4.370 4.120 0.002 0.000 0.276 96 V C 0.955 177.049 176.094 0.001 0.000 1.028 96 V CA -0.183 62.117 62.300 0.001 0.000 0.860 96 V CB 1.010 32.829 31.823 -0.007 0.000 0.990 96 V HN 0.925 nan 8.190 nan 0.000 0.453 97 T N 0.882 115.441 114.554 0.009 0.000 3.003 97 T HA 0.370 4.721 4.350 0.002 0.000 0.261 97 T C 0.792 175.487 174.700 -0.008 0.000 1.003 97 T CA 0.476 62.577 62.100 0.001 0.000 0.917 97 T CB 0.432 69.298 68.868 -0.004 0.000 1.084 97 T HN 0.761 nan 8.240 nan 0.000 0.522 98 A N 0.698 123.520 122.820 0.003 0.000 2.531 98 A HA 0.646 4.968 4.320 0.002 0.000 0.236 98 A C 0.926 178.478 177.584 -0.052 0.000 1.062 98 A CA 0.472 52.495 52.037 -0.023 0.000 0.760 98 A CB -0.701 18.320 19.000 0.035 0.000 0.995 98 A HN 1.511 nan 8.150 nan 0.000 0.501 99 G N 0.104 108.820 108.800 -0.139 0.000 2.345 99 G HA2 0.419 4.380 3.960 0.002 0.000 0.310 99 G HA3 0.419 4.380 3.960 0.002 0.000 0.310 99 G C -0.840 173.938 174.900 -0.203 0.000 1.476 99 G CA -1.083 43.923 45.100 -0.157 0.000 0.978 99 G HN 0.621 nan 8.290 nan 0.000 0.656 100 F N 1.148 121.108 119.950 0.016 0.000 2.418 100 F HA 0.655 5.183 4.527 0.002 0.000 0.341 100 F C 1.469 177.276 175.800 0.011 0.000 1.120 100 F CA 0.734 58.741 58.000 0.011 0.000 1.232 100 F CB 1.749 40.754 39.000 0.009 0.000 1.175 100 F HN 0.680 nan 8.300 nan 0.000 0.569 109 R N 0.005 120.501 120.500 -0.006 0.000 2.174 109 R HA -0.209 4.132 4.340 0.002 0.000 0.253 109 R C -0.036 176.263 176.300 -0.001 0.000 1.165 109 R CA 1.884 57.984 56.100 0.000 0.000 0.984 109 R CB -0.385 29.916 30.300 0.001 0.000 0.873 109 R HN 0.062 nan 8.270 nan 0.000 0.456 110 D N 0.885 121.281 120.400 -0.007 0.000 2.178 110 D HA -0.109 4.532 4.640 0.002 0.000 0.201 110 D C 1.189 177.482 176.300 -0.012 0.000 0.980 110 D CA 1.191 55.187 54.000 -0.007 0.000 0.842 110 D CB -0.362 40.433 40.800 -0.009 0.000 0.948 110 D HN 0.309 nan 8.370 nan 0.000 0.472 111 D N -0.242 120.145 120.400 -0.021 0.000 2.178 111 D HA -0.078 4.563 4.640 0.002 0.000 0.201 111 D C 2.005 178.276 176.300 -0.049 0.000 0.980 111 D CA 0.422 54.399 54.000 -0.037 0.000 0.842 111 D CB -0.134 40.636 40.800 -0.049 0.000 0.948 111 D HN 0.272 nan 8.370 nan 0.000 0.472 112 L N 0.039 121.243 121.223 -0.033 0.000 2.478 112 L HA 0.001 4.342 4.340 0.002 0.000 0.223 112 L C 2.259 179.144 176.870 0.025 0.000 1.140 112 L CA 0.036 54.866 54.840 -0.018 0.000 0.842 112 L CB -0.167 41.914 42.059 0.037 0.000 0.953 112 L HN 0.050 nan 8.230 nan 0.000 0.452 113 L N 0.573 121.806 121.223 0.016 0.000 1.971 113 L HA -0.166 4.175 4.340 0.002 0.000 0.215 113 L C 0.038 176.926 176.870 0.031 0.000 1.072 113 L CA 1.788 56.643 54.840 0.026 0.000 0.758 113 L CB -1.880 40.187 42.059 0.013 0.000 0.889 113 L HN 0.267 nan 8.230 nan 0.000 0.433 114 P HA -0.163 nan 4.420 nan 0.000 0.216 114 P C 1.950 179.267 177.300 0.027 0.000 1.153 114 P CA 1.502 64.609 63.100 0.012 0.000 0.848 114 P CB 0.001 31.698 31.700 -0.006 0.000 0.787 115 L N -0.543 120.694 121.223 0.023 0.000 2.046 115 L HA -0.154 4.188 4.340 0.002 0.000 0.208 115 L C 2.326 179.323 176.870 0.211 0.000 1.077 115 L CA 1.536 56.423 54.840 0.078 0.000 0.747 115 L CB -1.137 40.868 42.059 -0.090 0.000 0.896 115 L HN -0.030 nan 8.230 nan 0.000 0.432 116 N N -0.039 118.778 118.700 0.196 0.000 2.331 116 N HA -0.156 4.585 4.740 0.002 0.000 0.180 116 N C 1.647 177.214 175.510 0.095 0.000 1.019 116 N CA 0.882 54.033 53.050 0.169 0.000 0.881 116 N CB -0.456 38.116 38.487 0.141 0.000 0.972 116 N HN 0.307 nan 8.380 nan 0.000 0.435 117 N N 1.519 120.263 118.700 0.073 0.000 2.120 117 N HA -0.090 4.652 4.740 0.002 0.000 0.188 117 N C 1.324 176.837 175.510 0.005 0.000 1.024 117 N CA 1.271 54.354 53.050 0.054 0.000 0.852 117 N CB 0.042 38.560 38.487 0.052 0.000 1.003 117 N HN 0.134 nan 8.380 nan 0.000 0.424 118 K N -0.182 120.225 120.400 0.011 0.000 2.103 118 K HA -0.067 4.254 4.320 0.002 0.000 0.207 118 K C 1.996 178.592 176.600 -0.007 0.000 1.048 118 K CA 1.216 57.494 56.287 -0.014 0.000 0.930 118 K CB -0.133 32.386 32.500 0.032 0.000 0.716 118 K HN 0.289 nan 8.250 nan 0.000 0.444 119 I N 0.593 121.191 120.570 0.047 0.000 2.286 119 I HA -0.258 3.913 4.170 0.002 0.000 0.245 119 I C 2.224 178.350 176.117 0.015 0.000 1.104 119 I CA 0.811 62.138 61.300 0.046 0.000 1.397 119 I CB -0.117 37.916 38.000 0.055 0.000 1.072 119 I HN 0.157 nan 8.210 nan 0.000 0.417 120 M N 0.105 119.717 119.600 0.019 0.000 2.159 120 M HA -0.179 4.302 4.480 0.002 0.000 0.263 120 M C 2.413 178.708 176.300 -0.009 0.000 1.063 120 M CA 1.709 57.030 55.300 0.036 0.000 1.110 120 M CB -0.953 31.707 32.600 0.101 0.000 1.374 120 M HN 0.184 nan 8.290 nan 0.000 0.411 121 I N 0.007 120.478 120.570 -0.166 0.000 2.099 121 I HA -0.295 3.876 4.170 0.002 0.000 0.239 121 I C 2.410 178.387 176.117 -0.234 0.000 1.066 121 I CA 1.709 62.785 61.300 -0.374 0.000 1.324 121 I CB -1.291 36.448 38.000 -0.434 0.000 1.037 121 I HN 0.411 nan 8.210 nan 0.000 0.401 122 E N 1.468 121.552 120.200 -0.193 0.000 2.058 122 E HA -0.228 4.124 4.350 0.002 0.000 0.194 122 E C 2.332 178.761 176.600 -0.286 0.000 0.997 122 E CA 1.557 57.813 56.400 -0.239 0.000 0.801 122 E CB -0.108 29.502 29.700 -0.151 0.000 0.746 122 E HN 0.449 nan 8.360 nan 0.000 0.450 123 I N 0.613 121.078 120.570 -0.175 0.000 2.226 123 I HA -0.180 3.991 4.170 0.002 0.000 0.245 123 I C 2.560 178.618 176.117 -0.099 0.000 1.100 123 I CA 1.143 62.367 61.300 -0.127 0.000 1.374 123 I CB -0.602 37.393 38.000 -0.008 0.000 1.057 123 I HN 0.290 nan 8.210 nan 0.000 0.413 124 G N 0.553 109.308 108.800 -0.075 0.000 2.442 124 G HA2 -0.197 3.764 3.960 0.002 0.000 0.219 124 G HA3 -0.197 3.764 3.960 0.002 0.000 0.219 124 G C 1.725 176.567 174.900 -0.096 0.000 1.141 124 G CA 0.845 45.920 45.100 -0.042 0.000 0.763 124 G HN 0.504 nan 8.290 nan 0.000 0.554 125 G N -0.151 108.533 108.800 -0.194 0.000 2.422 125 G HA2 -0.161 3.800 3.960 0.002 0.000 0.218 125 G HA3 -0.161 3.800 3.960 0.002 0.000 0.218 125 G C 1.527 176.255 174.900 -0.286 0.000 1.146 125 G CA 1.103 46.044 45.100 -0.265 0.000 0.769 125 G HN 0.603 nan 8.290 nan 0.000 0.547 126 H N -0.367 118.590 119.070 -0.188 0.000 2.428 126 H HA 0.187 4.744 4.556 0.002 0.000 0.296 126 H C 2.498 177.765 175.328 -0.102 0.000 1.062 126 H CA 0.601 56.550 56.048 -0.164 0.000 1.350 126 H CB 0.144 29.750 29.762 -0.260 0.000 1.403 126 H HN 0.307 nan 8.280 nan 0.000 0.533 127 I N 0.598 121.170 120.570 0.004 0.000 2.202 127 I HA -0.248 3.923 4.170 0.002 0.000 0.242 127 I C 2.467 178.578 176.117 -0.010 0.000 1.091 127 I CA 1.203 62.499 61.300 -0.006 0.000 1.368 127 I CB -0.137 37.850 38.000 -0.021 0.000 1.058 127 I HN 0.158 nan 8.210 nan 0.000 0.410 128 K N 1.160 121.543 120.400 -0.029 0.000 2.044 128 K HA -0.299 4.022 4.320 0.002 0.000 0.210 128 K C 2.190 178.779 176.600 -0.018 0.000 1.049 128 K CA 1.971 58.242 56.287 -0.027 0.000 0.927 128 K CB -0.009 32.465 32.500 -0.043 0.000 0.713 128 K HN -0.030 nan 8.250 nan 0.000 0.443 129 K N 0.476 120.862 120.400 -0.023 0.000 2.031 129 K HA -0.041 4.280 4.320 0.002 0.000 0.205 129 K C 1.641 178.251 176.600 0.016 0.000 1.049 129 K CA 1.708 57.991 56.287 -0.005 0.000 0.939 129 K CB 0.063 32.557 32.500 -0.009 0.000 0.717 129 K HN 0.196 nan 8.250 nan 0.000 0.438 130 N N -0.673 118.045 118.700 0.029 0.000 2.387 130 N HA 0.049 4.790 4.740 0.002 0.000 0.176 130 N C 0.018 175.540 175.510 0.021 0.000 1.022 130 N CA 0.950 54.018 53.050 0.030 0.000 0.883 130 N CB 0.250 38.759 38.487 0.037 0.000 1.019 130 N HN 0.412 nan 8.380 nan 0.000 0.435 131 C N -0.478 118.832 119.300 0.017 0.000 2.880 131 C HA 0.444 4.905 4.460 0.002 0.000 0.320 131 C C 0.837 175.839 174.990 0.019 0.000 1.176 131 C CA -1.341 57.689 59.018 0.019 0.000 1.390 131 C CB 1.173 28.922 27.740 0.016 0.000 1.846 131 C HN 0.249 nan 8.230 nan 0.000 0.478 132 N N 0.513 119.241 118.700 0.047 0.000 1.976 132 N HA -0.250 4.491 4.740 0.002 0.000 0.225 132 N C 0.731 176.295 175.510 0.091 0.000 1.427 132 N CA 1.820 54.913 53.050 0.071 0.000 0.830 132 N CB -0.672 37.859 38.487 0.073 0.000 1.340 132 N HN 1.242 nan 8.380 nan 0.000 0.650 133 A N 0.039 122.897 122.820 0.063 0.000 2.406 133 A HA 0.357 4.678 4.320 0.002 0.000 0.243 133 A C 0.077 177.684 177.584 0.038 0.000 1.082 133 A CA -0.281 51.793 52.037 0.061 0.000 0.786 133 A CB 0.140 19.154 19.000 0.023 0.000 1.029 133 A HN 0.188 nan 8.150 nan 0.000 0.495 134 F N 2.903 122.739 119.950 -0.190 0.000 2.405 134 F HA 0.531 5.059 4.527 0.002 0.000 0.355 134 F C -0.469 175.185 175.800 -0.244 0.000 1.121 134 F CA -1.105 56.672 58.000 -0.372 0.000 1.112 134 F CB 0.656 39.003 39.000 -1.088 0.000 1.126 134 F HN 0.306 nan 8.300 nan 0.000 0.481 135 I N 7.954 128.081 120.570 -0.739 0.000 2.404 135 I HA 0.371 4.542 4.170 0.002 0.000 0.293 135 I C -0.370 175.412 176.117 -0.559 0.000 0.992 135 I CA -0.825 60.194 61.300 -0.469 0.000 1.149 135 I CB 1.412 39.245 38.000 -0.278 0.000 1.315 135 I HN 0.516 nan 8.210 nan 0.000 0.446 136 I N 6.061 126.453 120.570 -0.296 0.000 2.410 136 I HA 0.367 4.538 4.170 0.002 0.000 0.286 136 I C -0.369 175.680 176.117 -0.113 0.000 1.009 136 I CA -0.756 60.431 61.300 -0.188 0.000 1.111 136 I CB 2.102 40.058 38.000 -0.073 0.000 1.262 136 I HN 0.159 nan 8.210 nan 0.000 0.443 137 V N 7.168 127.019 119.914 -0.105 0.000 2.427 137 V HA 0.265 4.386 4.120 0.002 0.000 0.286 137 V C 0.636 176.697 176.094 -0.055 0.000 1.034 137 V CA -0.306 61.949 62.300 -0.076 0.000 0.893 137 V CB 1.814 33.582 31.823 -0.091 0.000 0.982 137 V HN 0.620 nan 8.190 nan 0.000 0.452 138 V N 1.808 121.701 119.914 -0.035 0.000 3.359 138 V HA 0.033 4.154 4.120 0.002 0.000 0.245 138 V C 1.056 177.152 176.094 0.004 0.000 1.247 138 V CA 0.376 62.662 62.300 -0.023 0.000 1.145 138 V CB 0.207 32.022 31.823 -0.013 0.000 0.906 138 V HN 0.920 nan 8.190 nan 0.000 0.464 139 T N 2.906 117.463 114.554 0.005 0.000 2.849 139 T HA -0.026 4.325 4.350 0.002 0.000 0.289 139 T C 0.100 174.821 174.700 0.034 0.000 1.010 139 T CA 0.643 62.755 62.100 0.020 0.000 1.161 139 T CB -0.343 68.533 68.868 0.013 0.000 0.989 139 T HN 0.432 nan 8.240 nan 0.000 0.523 140 N N 3.657 122.389 118.700 0.053 0.000 2.524 140 N HA 0.318 5.060 4.740 0.002 0.000 0.283 140 N C -2.461 173.075 175.510 0.044 0.000 1.142 140 N CA -1.601 51.486 53.050 0.062 0.000 0.984 140 N CB 0.585 39.115 38.487 0.072 0.000 1.155 140 N HN 0.367 nan 8.380 nan 0.000 0.467 141 P HA -0.028 nan 4.420 nan 0.000 0.269 141 P C 0.736 178.055 177.300 0.032 0.000 1.252 141 P CA -0.004 63.114 63.100 0.030 0.000 0.780 141 P CB 0.946 32.650 31.700 0.007 0.000 0.829 142 V N 3.666 123.620 119.914 0.066 0.000 2.332 142 V HA -0.244 3.878 4.120 0.002 0.000 0.248 142 V C 1.548 177.642 176.094 0.000 0.000 1.055 142 V CA 2.119 64.439 62.300 0.034 0.000 1.038 142 V CB -0.640 31.210 31.823 0.045 0.000 0.651 142 V HN 0.476 nan 8.190 nan 0.000 0.450 143 D N -0.592 119.821 120.400 0.021 0.000 2.219 143 D HA -0.111 4.530 4.640 0.002 0.000 0.205 143 D C 2.086 178.374 176.300 -0.020 0.000 0.970 143 D CA 1.553 55.568 54.000 0.023 0.000 0.851 143 D CB 0.151 40.967 40.800 0.026 0.000 0.943 143 D HN 0.489 nan 8.370 nan 0.000 0.488 144 V N 1.342 121.237 119.914 -0.032 0.000 2.273 144 V HA -0.179 3.942 4.120 0.002 0.000 0.242 144 V C 2.508 178.544 176.094 -0.096 0.000 1.035 144 V CA 0.941 63.212 62.300 -0.049 0.000 1.013 144 V CB -0.289 31.522 31.823 -0.020 0.000 0.652 144 V HN 0.127 nan 8.190 nan 0.000 0.452 145 M N -0.172 119.386 119.600 -0.070 0.000 2.202 145 M HA -0.133 4.349 4.480 0.002 0.000 0.262 145 M C 2.341 178.548 176.300 -0.156 0.000 1.063 145 M CA 1.505 56.761 55.300 -0.074 0.000 1.097 145 M CB -1.307 31.274 32.600 -0.030 0.000 1.382 145 M HN 0.347 nan 8.290 nan 0.000 0.413 146 V N 0.131 119.907 119.914 -0.230 0.000 2.358 146 V HA -0.288 3.833 4.120 0.002 0.000 0.246 146 V C 2.345 178.014 176.094 -0.709 0.000 1.047 146 V CA 2.238 64.310 62.300 -0.380 0.000 1.035 146 V CB -0.386 31.244 31.823 -0.321 0.000 0.658 146 V HN 0.579 nan 8.190 nan 0.000 0.452 147 Q N -0.772 118.500 119.800 -0.880 0.000 2.079 147 Q HA -0.155 4.186 4.340 0.002 0.000 0.200 147 Q C 2.224 177.984 176.000 -0.400 0.000 0.974 147 Q CA 2.033 57.311 55.803 -0.874 0.000 0.840 147 Q CB -0.162 28.316 28.738 -0.434 0.000 0.898 147 Q HN 0.705 nan 8.270 nan 0.000 0.430 148 L N 0.166 121.211 121.223 -0.297 0.000 2.012 148 L HA -0.225 4.116 4.340 0.002 0.000 0.210 148 L C 2.443 179.091 176.870 -0.371 0.000 1.073 148 L CA 0.734 55.399 54.840 -0.292 0.000 0.748 148 L CB -0.516 41.515 42.059 -0.047 0.000 0.891 148 L HN 0.324 nan 8.230 nan 0.000 0.431 149 L N -0.531 120.591 121.223 -0.168 0.000 2.083 149 L HA -0.240 4.101 4.340 0.002 0.000 0.209 149 L C 2.597 179.398 176.870 -0.115 0.000 1.083 149 L CA 1.803 56.593 54.840 -0.084 0.000 0.752 149 L CB -0.712 41.307 42.059 -0.068 0.000 0.899 149 L HN 0.283 nan 8.230 nan 0.000 0.433 150 H N -0.590 118.317 119.070 -0.271 0.000 2.319 150 H HA -0.175 4.382 4.556 0.002 0.000 0.299 150 H C 2.123 177.353 175.328 -0.163 0.000 1.092 150 H CA 2.350 58.289 56.048 -0.181 0.000 1.302 150 H CB -0.037 29.627 29.762 -0.165 0.000 1.373 150 H HN 0.512 nan 8.280 nan 0.000 0.497 151 Q N -0.939 118.612 119.800 -0.416 0.000 2.079 151 Q HA -0.149 4.192 4.340 0.002 0.000 0.200 151 Q C 2.081 177.864 176.000 -0.362 0.000 0.974 151 Q CA 1.738 57.259 55.803 -0.470 0.000 0.840 151 Q CB -0.150 28.308 28.738 -0.467 0.000 0.898 151 Q HN 0.786 nan 8.270 nan 0.000 0.430 152 H N -0.463 118.531 119.070 -0.126 0.000 2.502 152 H HA 0.003 4.560 4.556 0.002 0.000 0.283 152 H C 2.352 177.614 175.328 -0.110 0.000 1.015 152 H CA 1.082 57.064 56.048 -0.110 0.000 1.298 152 H CB 0.270 29.973 29.762 -0.099 0.000 1.411 152 H HN 0.229 nan 8.280 nan 0.000 0.556 153 S N -0.657 115.030 115.700 -0.023 0.000 2.486 153 S HA 0.120 4.591 4.470 0.002 0.000 0.220 153 S C 2.002 176.573 174.600 -0.048 0.000 1.011 153 S CA 0.387 58.567 58.200 -0.033 0.000 0.921 153 S CB 0.182 63.367 63.200 -0.026 0.000 0.785 153 S HN 0.595 nan 8.310 nan 0.000 0.517 154 G N 1.261 110.005 108.800 -0.094 0.000 2.168 154 G HA2 -0.277 3.684 3.960 0.002 0.000 0.263 154 G HA3 -0.277 3.684 3.960 0.002 0.000 0.263 154 G C 0.268 175.147 174.900 -0.034 0.000 0.977 154 G CA 0.398 45.443 45.100 -0.091 0.000 0.659 154 G HN 1.617 nan 8.290 nan 0.000 0.533 155 V N -1.954 117.970 119.914 0.018 0.000 2.924 155 V HA 0.671 4.792 4.120 0.002 0.000 0.305 155 V C -1.140 175.060 176.094 0.176 0.000 1.073 155 V CA -1.918 60.431 62.300 0.082 0.000 1.098 155 V CB 0.650 32.515 31.823 0.070 0.000 1.000 155 V HN 0.099 nan 8.190 nan 0.000 0.484 156 P HA 0.159 nan 4.420 nan 0.000 0.268 156 P C 0.385 177.789 177.300 0.174 0.000 1.208 156 P CA -0.210 62.988 63.100 0.164 0.000 0.777 156 P CB 0.308 32.073 31.700 0.109 0.000 0.875 157 K N 2.269 122.749 120.400 0.134 0.000 2.280 157 K HA -0.162 4.159 4.320 0.002 0.000 0.202 157 K C 1.059 177.620 176.600 -0.065 0.000 1.047 157 K CA 1.490 57.725 56.287 -0.087 0.000 0.942 157 K CB -0.604 31.832 32.500 -0.105 0.000 0.739 157 K HN 0.353 nan 8.250 nan 0.000 0.457 158 N N 0.757 119.473 118.700 0.027 0.000 2.461 158 N HA -0.067 4.674 4.740 0.002 0.000 0.188 158 N C 0.327 175.942 175.510 0.175 0.000 1.134 158 N CA 0.376 53.478 53.050 0.086 0.000 0.878 158 N CB 0.299 38.846 38.487 0.101 0.000 0.972 158 N HN 0.149 nan 8.380 nan 0.000 0.456 159 K N 0.526 120.985 120.400 0.097 0.000 2.438 159 K HA 0.326 4.647 4.320 0.002 0.000 0.205 159 K C -0.253 176.158 176.600 -0.315 0.000 1.033 159 K CA -0.202 56.123 56.287 0.063 0.000 1.089 159 K CB 1.184 33.748 32.500 0.107 0.000 0.857 159 K HN 0.266 nan 8.250 nan 0.000 0.522 160 I N 1.260 121.680 120.570 -0.251 0.000 2.571 160 I HA 0.406 4.578 4.170 0.002 0.000 0.289 160 I C -1.352 174.676 176.117 -0.148 0.000 1.115 160 I CA -1.059 60.062 61.300 -0.298 0.000 1.045 160 I CB 1.302 39.234 38.000 -0.113 0.000 1.238 160 I HN -0.008 nan 8.210 nan 0.000 0.424 161 I N 3.772 124.214 120.570 -0.213 0.000 3.174 161 I HA 0.941 5.112 4.170 0.002 0.000 0.313 161 I C -0.566 175.531 176.117 -0.033 0.000 1.155 161 I CA -0.926 60.358 61.300 -0.028 0.000 0.977 161 I CB 2.149 40.156 38.000 0.012 0.000 1.248 161 I HN 0.565 nan 8.210 nan 0.000 0.453 162 G N 2.151 110.966 108.800 0.025 0.000 2.482 162 G HA2 0.588 4.549 3.960 0.002 0.000 0.317 162 G HA3 0.588 4.549 3.960 0.002 0.000 0.317 162 G C -1.487 173.389 174.900 -0.040 0.000 1.241 162 G CA -0.801 44.288 45.100 -0.017 0.000 0.967 162 G HN 0.680 nan 8.290 nan 0.000 0.482 163 L N 2.163 123.335 121.223 -0.085 0.000 2.367 163 L HA 0.692 5.034 4.340 0.002 0.000 0.275 163 L C 0.806 177.506 176.870 -0.283 0.000 1.129 163 L CA 1.433 56.188 54.840 -0.141 0.000 0.839 163 L CB 1.065 43.039 42.059 -0.140 0.000 1.133 163 L HN 0.766 nan 8.230 nan 0.000 0.453 164 G N 2.453 111.092 108.800 -0.269 0.000 3.311 164 G HA2 0.127 4.088 3.960 0.002 0.000 0.130 164 G HA3 0.127 4.088 3.960 0.002 0.000 0.130 164 G C 0.810 175.621 174.900 -0.149 0.000 1.323 164 G CA 0.216 45.110 45.100 -0.343 0.000 1.262 164 G HN 0.858 nan 8.290 nan 0.000 0.678 165 G N 0.801 109.564 108.800 -0.062 0.000 2.469 165 G HA2 -0.097 3.864 3.960 0.002 0.000 0.220 165 G HA3 -0.097 3.864 3.960 0.002 0.000 0.220 165 G C 1.730 176.600 174.900 -0.050 0.000 1.136 165 G CA 2.154 47.232 45.100 -0.037 0.000 0.759 165 G HN 0.573 nan 8.290 nan 0.000 0.562 166 V N 0.615 120.495 119.914 -0.056 0.000 2.295 166 V HA -0.141 3.980 4.120 0.002 0.000 0.246 166 V C 2.641 178.705 176.094 -0.050 0.000 1.049 166 V CA 1.688 63.958 62.300 -0.051 0.000 1.024 166 V CB -0.553 31.248 31.823 -0.037 0.000 0.648 166 V HN 0.380 nan 8.190 nan 0.000 0.447 167 L N 0.560 121.747 121.223 -0.061 0.000 1.994 167 L HA -0.155 4.187 4.340 0.002 0.000 0.208 167 L C 2.163 179.028 176.870 -0.008 0.000 1.071 167 L CA 2.127 56.943 54.840 -0.041 0.000 0.745 167 L CB -1.059 40.966 42.059 -0.056 0.000 0.892 167 L HN 0.301 nan 8.230 nan 0.000 0.431 168 D N -0.722 119.693 120.400 0.025 0.000 2.123 168 D HA -0.185 4.456 4.640 0.002 0.000 0.196 168 D C 2.130 178.438 176.300 0.013 0.000 0.992 168 D CA 2.121 56.153 54.000 0.053 0.000 0.833 168 D CB -0.424 40.430 40.800 0.089 0.000 0.954 168 D HN 0.596 nan 8.370 nan 0.000 0.455 169 T N -1.060 113.486 114.554 -0.013 0.000 2.995 169 T HA -0.102 4.250 4.350 0.002 0.000 0.269 169 T C 2.046 176.723 174.700 -0.039 0.000 1.091 169 T CA 1.426 63.510 62.100 -0.026 0.000 1.128 169 T CB -0.254 68.576 68.868 -0.064 0.000 0.891 169 T HN 0.116 nan 8.240 nan 0.000 0.492 170 S N 1.833 117.503 115.700 -0.051 0.000 2.382 170 S HA -0.133 4.338 4.470 0.002 0.000 0.228 170 S C 2.203 176.732 174.600 -0.117 0.000 1.027 170 S CA 0.681 58.842 58.200 -0.065 0.000 0.991 170 S CB -0.410 62.748 63.200 -0.070 0.000 0.823 170 S HN 0.462 nan 8.310 nan 0.000 0.469 171 R N 0.774 121.173 120.500 -0.168 0.000 2.066 171 R HA 0.212 4.553 4.340 0.002 0.000 0.232 171 R C 2.377 178.422 176.300 -0.425 0.000 1.131 171 R CA 1.188 57.043 56.100 -0.409 0.000 0.955 171 R CB -1.070 29.091 30.300 -0.231 0.000 0.851 171 R HN 0.437 nan 8.270 nan 0.000 0.432 172 L N 1.298 122.474 121.223 -0.078 0.000 2.017 172 L HA -0.167 4.174 4.340 0.002 0.000 0.208 172 L C 1.425 178.319 176.870 0.040 0.000 1.073 172 L CA 1.940 56.827 54.840 0.079 0.000 0.745 172 L CB -0.364 41.773 42.059 0.130 0.000 0.894 172 L HN 0.020 nan 8.230 nan 0.000 0.432 173 K N -1.822 118.575 120.400 -0.004 0.000 2.057 173 K HA -0.220 4.101 4.320 0.002 0.000 0.207 173 K C 2.130 178.717 176.600 -0.022 0.000 1.049 173 K CA 1.851 58.135 56.287 -0.006 0.000 0.931 173 K CB -0.560 31.935 32.500 -0.008 0.000 0.714 173 K HN 0.324 nan 8.250 nan 0.000 0.440 174 Y N 0.499 120.697 120.300 -0.170 0.000 2.114 174 Y HA -0.308 4.243 4.550 0.002 0.000 0.284 174 Y C 1.944 177.808 175.900 -0.060 0.000 1.143 174 Y CA 1.557 59.559 58.100 -0.164 0.000 1.135 174 Y CB -0.290 38.007 38.460 -0.272 0.000 0.980 174 Y HN 0.025 nan 8.280 nan 0.000 0.499 175 Y N -0.103 120.226 120.300 0.050 0.000 2.165 175 Y HA -0.275 4.276 4.550 0.002 0.000 0.286 175 Y C 2.514 178.343 175.900 -0.118 0.000 1.155 175 Y CA 1.380 59.460 58.100 -0.034 0.000 1.164 175 Y CB -1.209 37.275 38.460 0.040 0.000 0.978 175 Y HN 0.165 nan 8.280 nan 0.000 0.513 176 I N -0.369 120.232 120.570 0.052 0.000 2.252 176 I HA -0.296 3.875 4.170 0.002 0.000 0.245 176 I C 2.535 178.585 176.117 -0.112 0.000 1.102 176 I CA 1.655 62.935 61.300 -0.033 0.000 1.385 176 I CB -0.599 37.385 38.000 -0.027 0.000 1.064 176 I HN 0.248 nan 8.210 nan 0.000 0.414 177 S N 0.365 115.967 115.700 -0.164 0.000 2.399 177 S HA -0.208 4.264 4.470 0.002 0.000 0.231 177 S C 1.957 176.422 174.600 -0.224 0.000 1.022 177 S CA 0.883 58.962 58.200 -0.201 0.000 0.983 177 S CB -0.246 62.822 63.200 -0.221 0.000 0.803 177 S HN 0.389 nan 8.310 nan 0.000 0.480 178 Q N 1.123 120.750 119.800 -0.288 0.000 2.187 178 Q HA 0.161 4.502 4.340 0.002 0.000 0.199 178 Q C 2.082 178.015 176.000 -0.110 0.000 0.957 178 Q CA 0.935 56.603 55.803 -0.224 0.000 0.857 178 Q CB -0.302 28.283 28.738 -0.256 0.000 0.929 178 Q HN 0.523 nan 8.270 nan 0.000 0.453 179 K N 0.538 120.885 120.400 -0.088 0.000 2.062 179 K HA 0.034 4.355 4.320 0.002 0.000 0.205 179 K C 2.070 178.643 176.600 -0.046 0.000 1.051 179 K CA 0.671 56.925 56.287 -0.056 0.000 0.941 179 K CB -0.126 32.344 32.500 -0.050 0.000 0.719 179 K HN 0.234 nan 8.250 nan 0.000 0.440 180 L N 0.980 122.162 121.223 -0.068 0.000 2.558 180 L HA 0.036 4.377 4.340 0.002 0.000 0.225 180 L C -0.344 176.508 176.870 -0.030 0.000 1.128 180 L CA -0.028 54.783 54.840 -0.048 0.000 0.868 180 L CB -0.359 41.623 42.059 -0.128 0.000 1.006 180 L HN 0.231 nan 8.230 nan 0.000 0.454 181 N N 0.435 119.105 118.700 -0.051 0.000 2.756 181 N HA -0.131 4.611 4.740 0.002 0.000 0.248 181 N C -0.510 174.983 175.510 -0.028 0.000 1.062 181 N CA 1.021 54.050 53.050 -0.035 0.000 0.696 181 N CB -1.535 36.947 38.487 -0.007 0.000 0.946 181 N HN 0.317 nan 8.380 nan 0.000 0.548 182 V N -4.301 115.581 119.914 -0.054 0.000 3.141 182 V HA 0.588 4.709 4.120 0.002 0.000 0.312 182 V C 0.983 177.048 176.094 -0.049 0.000 1.157 182 V CA -1.274 61.003 62.300 -0.038 0.000 1.041 182 V CB 2.143 33.941 31.823 -0.042 0.000 1.071 182 V HN 0.263 nan 8.190 nan 0.000 0.441 183 C N 3.885 123.171 119.300 -0.024 0.000 2.596 183 C HA 0.304 4.766 4.460 0.002 0.000 0.414 183 C C -0.383 174.594 174.990 -0.022 0.000 1.396 183 C CA -0.059 58.952 59.018 -0.012 0.000 1.698 183 C CB 0.294 28.036 27.740 0.004 0.000 2.572 183 C HN 0.914 nan 8.230 nan 0.000 0.604 184 P HA -0.162 nan 4.420 nan 0.000 0.216 184 P C 1.657 178.965 177.300 0.013 0.000 1.157 184 P CA 1.510 64.615 63.100 0.009 0.000 0.880 184 P CB -0.043 31.742 31.700 0.142 0.000 0.791 185 R N -0.280 120.232 120.500 0.020 0.000 2.193 185 R HA -0.113 4.229 4.340 0.002 0.000 0.229 185 R C 1.591 177.892 176.300 0.002 0.000 1.110 185 R CA 1.360 57.466 56.100 0.011 0.000 0.988 185 R CB -0.972 29.336 30.300 0.014 0.000 0.871 185 R HN 0.061 nan 8.270 nan 0.000 0.458 186 D N -0.591 119.806 120.400 -0.005 0.000 2.312 186 D HA -0.036 4.605 4.640 0.002 0.000 0.211 186 D C -0.236 176.049 176.300 -0.025 0.000 0.964 186 D CA 0.577 54.572 54.000 -0.009 0.000 0.877 186 D CB 0.233 41.027 40.800 -0.010 0.000 0.924 186 D HN 0.002 nan 8.370 nan 0.000 0.515 187 V N 1.535 121.427 119.914 -0.038 0.000 2.465 187 V HA 0.235 4.356 4.120 0.002 0.000 0.279 187 V C 0.328 176.414 176.094 -0.013 0.000 1.045 187 V CA -0.656 61.617 62.300 -0.046 0.000 0.938 187 V CB 1.595 33.380 31.823 -0.064 0.000 0.986 187 V HN -0.005 nan 8.190 nan 0.000 0.467 188 N N 2.544 121.250 118.700 0.010 0.000 2.238 188 N HA 0.846 5.588 4.740 0.002 0.000 0.302 188 N C -0.921 174.623 175.510 0.058 0.000 1.072 188 N CA -0.143 52.920 53.050 0.022 0.000 0.792 188 N CB 2.304 40.820 38.487 0.049 0.000 1.425 188 N HN 0.895 nan 8.380 nan 0.000 0.478 189 A N 1.571 124.390 122.820 -0.001 0.000 2.606 189 A HA 0.613 4.934 4.320 0.002 0.000 0.293 189 A C -1.821 175.690 177.584 -0.120 0.000 1.082 189 A CA -0.520 51.559 52.037 0.071 0.000 0.685 189 A CB 0.959 20.003 19.000 0.073 0.000 1.284 189 A HN 0.798 nan 8.150 nan 0.000 0.408 190 H N -0.339 118.768 119.070 0.062 0.000 2.547 190 H HA 0.690 5.247 4.556 0.002 0.000 0.342 190 H C -0.988 174.330 175.328 -0.017 0.000 1.048 190 H CA -0.148 55.902 56.048 0.005 0.000 1.204 190 H CB 1.509 31.230 29.762 -0.067 0.000 1.493 190 H HN 0.505 nan 8.280 nan 0.000 0.511 191 I N 4.490 125.081 120.570 0.036 0.000 2.439 191 I HA 0.360 4.532 4.170 0.002 0.000 0.285 191 I C -0.344 175.767 176.117 -0.010 0.000 1.021 191 I CA -0.901 60.400 61.300 0.001 0.000 1.091 191 I CB 1.229 39.224 38.000 -0.008 0.000 1.242 191 I HN 0.365 nan 8.210 nan 0.000 0.439 192 V N 2.360 122.250 119.914 -0.039 0.000 3.145 192 V HA 1.000 5.121 4.120 0.002 0.000 0.311 192 V C 0.667 176.580 176.094 -0.303 0.000 1.238 192 V CA 0.351 62.602 62.300 -0.081 0.000 1.066 192 V CB 1.054 32.898 31.823 0.036 0.000 1.144 192 V HN 0.929 nan 8.190 nan 0.000 0.465 193 G N -0.060 108.354 108.800 -0.643 0.000 4.526 193 G HA2 0.199 4.160 3.960 0.002 0.000 0.217 193 G HA3 0.199 4.160 3.960 0.002 0.000 0.217 193 G C 0.417 174.961 174.900 -0.594 0.000 1.428 193 G CA 0.645 45.008 45.100 -1.228 0.000 0.928 193 G HN 2.607 nan 8.290 nan 0.000 0.639 194 A N -0.952 121.668 122.820 -0.334 0.000 2.610 194 A HA 0.729 5.050 4.320 0.002 0.000 0.291 194 A C -0.571 176.989 177.584 -0.039 0.000 1.086 194 A CA 0.532 52.474 52.037 -0.159 0.000 0.677 194 A CB 0.795 19.700 19.000 -0.158 0.000 1.278 194 A HN 1.180 nan 8.150 nan 0.000 0.414 195 H N -0.028 118.988 119.070 -0.091 0.000 2.546 195 H HA 0.505 5.063 4.556 0.003 0.000 0.365 195 H C 0.752 176.047 175.328 -0.056 0.000 1.220 195 H CA 0.973 56.985 56.048 -0.060 0.000 1.386 195 H CB 1.070 30.810 29.762 -0.038 0.000 1.510 195 H HN 1.982 nan 8.280 nan 0.000 0.591 196 G N 2.244 110.759 108.800 -0.475 0.000 2.710 196 G HA2 -0.280 3.681 3.960 0.002 0.000 0.668 196 G HA3 -0.280 3.681 3.960 0.002 0.000 0.668 196 G C 0.407 175.204 174.900 -0.173 0.000 1.320 196 G CA -0.040 44.866 45.100 -0.324 0.000 0.860 196 G HN 0.692 nan 8.290 nan 0.000 0.538 197 N N 0.097 118.722 118.700 -0.124 0.000 2.334 197 N HA -0.089 4.652 4.740 0.002 0.000 0.187 197 N C 1.756 177.225 175.510 -0.069 0.000 1.016 197 N CA 1.466 54.468 53.050 -0.079 0.000 0.879 197 N CB -0.052 38.400 38.487 -0.059 0.000 0.965 197 N HN 0.506 nan 8.380 nan 0.000 0.438 198 K N 0.833 121.182 120.400 -0.084 0.000 2.410 198 K HA 0.133 4.454 4.320 0.002 0.000 0.200 198 K C 0.565 177.099 176.600 -0.110 0.000 1.023 198 K CA -0.204 56.031 56.287 -0.087 0.000 1.149 198 K CB -0.290 32.154 32.500 -0.094 0.000 0.859 198 K HN 0.443 nan 8.250 nan 0.000 0.514 199 M N -0.425 119.115 119.600 -0.099 0.000 2.245 199 M HA 0.028 4.509 4.480 0.002 0.000 0.335 199 M C -0.099 176.139 176.300 -0.104 0.000 1.155 199 M CA 0.442 55.682 55.300 -0.100 0.000 1.055 199 M CB 0.175 32.743 32.600 -0.054 0.000 1.670 199 M HN -0.341 nan 8.290 nan 0.000 0.447 200 V N 5.179 125.018 119.914 -0.124 0.000 2.318 200 V HA 0.300 4.421 4.120 0.002 0.000 0.271 200 V C -0.188 175.854 176.094 -0.087 0.000 1.030 200 V CA -0.608 61.632 62.300 -0.101 0.000 0.844 200 V CB 0.680 32.449 31.823 -0.090 0.000 1.015 200 V HN 0.694 nan 8.190 nan 0.000 0.460 201 L N 6.482 127.625 121.223 -0.133 0.000 2.281 201 L HA 0.399 4.740 4.340 0.002 0.000 0.285 201 L C -0.006 176.746 176.870 -0.197 0.000 1.074 201 L CA 0.343 55.064 54.840 -0.198 0.000 0.817 201 L CB 0.921 42.741 42.059 -0.399 0.000 1.168 201 L HN 0.478 nan 8.230 nan 0.000 0.434 202 L N 4.713 125.899 121.223 -0.061 0.000 2.314 202 L HA 0.287 4.629 4.340 0.002 0.000 0.275 202 L C 1.511 178.434 176.870 0.089 0.000 1.068 202 L CA -0.374 54.502 54.840 0.061 0.000 0.894 202 L CB 0.539 42.719 42.059 0.200 0.000 1.275 202 L HN 0.675 nan 8.230 nan 0.000 0.432 203 K N 2.537 122.927 120.400 -0.016 0.000 2.074 203 K HA -0.185 4.137 4.320 0.002 0.000 0.209 203 K C 1.961 178.645 176.600 0.140 0.000 1.048 203 K CA 1.524 57.879 56.287 0.113 0.000 0.926 203 K CB 0.111 32.724 32.500 0.188 0.000 0.713 203 K HN 0.493 nan 8.250 nan 0.000 0.444 204 R N -0.648 119.909 120.500 0.095 0.000 2.159 204 R HA -0.138 4.203 4.340 0.002 0.000 0.237 204 R C 0.844 177.065 176.300 -0.132 0.000 1.131 204 R CA 1.344 57.427 56.100 -0.028 0.000 0.982 204 R CB -0.088 30.149 30.300 -0.105 0.000 0.868 204 R HN 0.357 nan 8.270 nan 0.000 0.453 205 Y N -0.209 120.127 120.300 0.060 0.000 2.683 205 Y HA 0.274 4.825 4.550 0.002 0.000 0.297 205 Y C 0.185 176.176 175.900 0.152 0.000 1.147 205 Y CA -0.217 57.927 58.100 0.074 0.000 1.274 205 Y CB 0.274 38.744 38.460 0.016 0.000 1.143 205 Y HN -0.123 nan 8.280 nan 0.000 0.527 206 I N 1.037 121.732 120.570 0.209 0.000 2.353 206 I HA 0.311 4.482 4.170 0.002 0.000 0.293 206 I C 0.203 176.388 176.117 0.113 0.000 0.992 206 I CA -0.457 60.947 61.300 0.173 0.000 1.268 206 I CB 1.375 39.472 38.000 0.162 0.000 1.387 206 I HN 0.068 nan 8.210 nan 0.000 0.478 207 T N 1.884 116.491 114.554 0.089 0.000 2.916 207 T HA 0.631 4.983 4.350 0.002 0.000 0.292 207 T C 0.088 174.775 174.700 -0.022 0.000 1.055 207 T CA -0.626 61.507 62.100 0.055 0.000 1.009 207 T CB 2.412 71.330 68.868 0.083 0.000 1.118 207 T HN 0.229 nan 8.240 nan 0.000 0.497 208 V N -0.266 119.608 119.914 -0.067 0.000 3.305 208 V HA 0.243 4.364 4.120 0.002 0.000 0.247 208 V C -1.586 174.496 176.094 -0.019 0.000 1.426 208 V CA -0.392 61.800 62.300 -0.180 0.000 1.162 208 V CB -0.745 30.675 31.823 -0.672 0.000 0.961 208 V HN 0.674 nan 8.190 nan 0.000 0.449 209 P HA -0.029 nan 4.420 nan 0.000 0.304 209 P C 0.824 178.249 177.300 0.209 0.000 1.332 209 P CA 0.456 63.631 63.100 0.125 0.000 0.807 209 P CB 0.065 31.809 31.700 0.074 0.000 1.545 210 Q N -0.935 118.953 119.800 0.147 0.000 1.886 210 Q HA -0.375 3.966 4.340 0.002 0.000 0.150 210 Q C 1.540 177.608 176.000 0.113 0.000 1.515 210 Q CA 2.752 58.622 55.803 0.111 0.000 1.422 210 Q CB -1.880 26.898 28.738 0.066 0.000 1.524 210 Q HN 0.615 nan 8.270 nan 0.000 0.768 211 E N -1.506 118.771 120.200 0.129 0.000 2.110 211 E HA -0.149 4.202 4.350 0.002 0.000 0.193 211 E C 1.586 178.166 176.600 -0.033 0.000 0.988 211 E CA 1.358 57.770 56.400 0.019 0.000 0.804 211 E CB -0.274 29.395 29.700 -0.053 0.000 0.745 211 E HN 0.525 nan 8.360 nan 0.000 0.458 212 F N 0.461 120.416 119.950 0.008 0.000 2.325 212 F HA -0.051 4.477 4.527 0.002 0.000 0.299 212 F C 2.088 177.889 175.800 0.002 0.000 1.090 212 F CA 0.662 58.665 58.000 0.005 0.000 1.392 212 F CB -0.126 38.878 39.000 0.007 0.000 1.053 212 F HN -0.026 nan 8.300 nan 0.000 0.521 213 I N -0.204 120.473 120.570 0.178 0.000 2.333 213 I HA -0.243 3.928 4.170 0.002 0.000 0.246 213 I C 1.888 178.036 176.117 0.052 0.000 1.106 213 I CA 0.797 62.155 61.300 0.095 0.000 1.411 213 I CB -0.436 37.611 38.000 0.079 0.000 1.082 213 I HN 0.054 nan 8.210 nan 0.000 0.420 214 N N 1.078 119.799 118.700 0.036 0.000 2.223 214 N HA -0.147 4.594 4.740 0.002 0.000 0.185 214 N C 1.343 176.847 175.510 -0.011 0.000 1.016 214 N CA 1.104 54.158 53.050 0.006 0.000 0.863 214 N CB -0.524 37.959 38.487 -0.006 0.000 0.983 214 N HN 0.335 nan 8.380 nan 0.000 0.429 215 N N 1.024 119.708 118.700 -0.026 0.000 2.461 215 N HA 0.024 4.765 4.740 0.002 0.000 0.188 215 N C -0.191 175.312 175.510 -0.011 0.000 1.134 215 N CA 0.244 53.268 53.050 -0.043 0.000 0.878 215 N CB 0.297 38.719 38.487 -0.108 0.000 0.972 215 N HN 0.231 nan 8.380 nan 0.000 0.456 219 I N 0.494 121.111 120.570 0.079 0.000 2.841 219 I HA 0.472 4.643 4.170 0.002 0.000 0.298 219 I C -0.727 175.405 176.117 0.025 0.000 1.304 219 I CA -0.185 61.137 61.300 0.037 0.000 1.019 219 I CB 2.302 40.317 38.000 0.025 0.000 1.282 219 I HN 0.087 nan 8.210 nan 0.000 0.432 220 S N 3.734 119.431 115.700 -0.006 0.000 2.681 220 S HA 0.424 4.895 4.470 0.002 0.000 0.299 220 S C 0.330 174.911 174.600 -0.032 0.000 1.113 220 S CA -0.644 57.550 58.200 -0.010 0.000 1.013 220 S CB 1.762 64.953 63.200 -0.015 0.000 1.076 220 S HN 0.667 nan 8.310 nan 0.000 0.534 221 D N 1.163 121.551 120.400 -0.020 0.000 2.144 221 D HA -0.048 4.593 4.640 0.002 0.000 0.199 221 D C 2.110 178.370 176.300 -0.068 0.000 0.984 221 D CA 1.640 55.623 54.000 -0.029 0.000 0.834 221 D CB -0.539 40.266 40.800 0.009 0.000 0.955 221 D HN 0.702 nan 8.370 nan 0.000 0.465 222 A N 1.077 123.866 122.820 -0.052 0.000 1.930 222 A HA -0.118 4.203 4.320 0.002 0.000 0.217 222 A C 1.352 178.878 177.584 -0.096 0.000 1.175 222 A CA 0.783 52.785 52.037 -0.059 0.000 0.627 222 A CB -0.233 18.745 19.000 -0.035 0.000 0.815 222 A HN 0.172 nan 8.150 nan 0.000 0.443 226 E N 0.275 120.165 120.200 -0.518 0.000 2.077 226 E HA -0.156 4.196 4.350 0.002 0.000 0.193 226 E C 1.877 178.378 176.600 -0.164 0.000 0.989 226 E CA 1.533 57.775 56.400 -0.264 0.000 0.800 226 E CB 0.079 29.739 29.700 -0.067 0.000 0.746 226 E HN 0.591 nan 8.360 nan 0.000 0.452 227 A N 0.688 123.408 122.820 -0.167 0.000 1.898 227 A HA -0.131 4.190 4.320 0.002 0.000 0.216 227 A C 2.107 179.623 177.584 -0.113 0.000 1.181 227 A CA 0.942 52.914 52.037 -0.108 0.000 0.620 227 A CB -0.492 18.446 19.000 -0.104 0.000 0.819 227 A HN 0.259 nan 8.150 nan 0.000 0.442 228 I N -1.151 119.311 120.570 -0.179 0.000 2.286 228 I HA -0.251 3.920 4.170 0.002 0.000 0.248 228 I C 2.121 178.293 176.117 0.091 0.000 1.115 228 I CA 1.135 62.381 61.300 -0.089 0.000 1.392 228 I CB -0.313 37.632 38.000 -0.093 0.000 1.065 228 I HN 0.280 nan 8.210 nan 0.000 0.418 229 F N 0.921 120.904 119.950 0.055 0.000 2.134 229 F HA -0.210 4.318 4.527 0.001 0.000 0.299 229 F C 2.343 178.172 175.800 0.049 0.000 1.097 229 F CA 1.032 59.069 58.000 0.062 0.000 1.264 229 F CB -1.217 37.812 39.000 0.048 0.000 1.001 229 F HN 0.122 nan 8.300 nan 0.000 0.479 230 D N -0.280 120.245 120.400 0.209 0.000 2.144 230 D HA -0.149 4.492 4.640 0.002 0.000 0.199 230 D C 2.389 178.738 176.300 0.081 0.000 0.984 230 D CA 0.891 54.959 54.000 0.114 0.000 0.834 230 D CB -0.407 40.430 40.800 0.062 0.000 0.955 230 D HN 0.198 nan 8.370 nan 0.000 0.465 231 R N 0.272 120.805 120.500 0.055 0.000 2.092 231 R HA -0.089 4.252 4.340 0.002 0.000 0.231 231 R C 1.975 178.374 176.300 0.165 0.000 1.119 231 R CA 1.375 57.488 56.100 0.022 0.000 0.970 231 R CB -0.101 30.096 30.300 -0.172 0.000 0.864 231 R HN 0.051 nan 8.270 nan 0.000 0.440 232 T N 0.323 115.033 114.554 0.261 0.000 2.674 232 T HA -0.111 4.240 4.350 0.002 0.000 0.265 232 T C 1.819 176.614 174.700 0.159 0.000 1.039 232 T CA 1.573 63.843 62.100 0.284 0.000 1.150 232 T CB -0.181 68.855 68.868 0.280 0.000 0.864 232 T HN 0.032 nan 8.240 nan 0.000 0.427 233 V N 2.551 122.537 119.914 0.120 0.000 2.332 233 V HA -0.140 3.982 4.120 0.002 0.000 0.248 233 V C 1.805 177.922 176.094 0.038 0.000 1.055 233 V CA 1.464 63.798 62.300 0.058 0.000 1.038 233 V CB -0.469 31.381 31.823 0.044 0.000 0.651 233 V HN 0.510 nan 8.190 nan 0.000 0.450 234 N N -0.691 118.038 118.700 0.049 0.000 2.276 234 N HA 0.036 4.777 4.740 0.002 0.000 0.212 234 N C 1.473 177.007 175.510 0.039 0.000 1.127 234 N CA 0.360 53.427 53.050 0.028 0.000 0.834 234 N CB 0.649 39.145 38.487 0.016 0.000 1.014 234 N HN 0.408 nan 8.380 nan 0.000 0.491 235 T N 0.905 115.505 114.554 0.075 0.000 2.684 235 T HA -0.141 4.211 4.350 0.002 0.000 0.267 235 T C 2.056 176.786 174.700 0.051 0.000 1.036 235 T CA 1.537 63.694 62.100 0.096 0.000 1.148 235 T CB -0.007 68.952 68.868 0.151 0.000 0.863 235 T HN 0.367 nan 8.240 nan 0.000 0.436 236 A N 1.222 124.061 122.820 0.032 0.000 1.877 236 A HA -0.040 4.281 4.320 0.002 0.000 0.216 236 A C 2.246 179.835 177.584 0.007 0.000 1.186 236 A CA 1.453 53.501 52.037 0.019 0.000 0.620 236 A CB -0.869 18.139 19.000 0.013 0.000 0.822 236 A HN 0.422 nan 8.150 nan 0.000 0.443 237 L N 0.164 121.387 121.223 0.000 0.000 2.042 237 L HA -0.178 4.164 4.340 0.002 0.000 0.210 237 L C 2.295 179.154 176.870 -0.017 0.000 1.076 237 L CA 2.753 57.587 54.840 -0.010 0.000 0.749 237 L CB -0.642 41.410 42.059 -0.012 0.000 0.893 237 L HN 0.622 nan 8.230 nan 0.000 0.432 238 E N -0.442 119.753 120.200 -0.008 0.000 2.077 238 E HA -0.247 4.104 4.350 0.002 0.000 0.193 238 E C 2.220 178.805 176.600 -0.025 0.000 0.989 238 E CA 1.765 58.155 56.400 -0.017 0.000 0.800 238 E CB -0.222 29.477 29.700 -0.002 0.000 0.746 238 E HN 0.659 nan 8.360 nan 0.000 0.452 239 I N 0.294 120.857 120.570 -0.010 0.000 2.252 239 I HA -0.237 3.934 4.170 0.002 0.000 0.245 239 I C 2.328 178.427 176.117 -0.029 0.000 1.102 239 I CA 0.620 61.910 61.300 -0.018 0.000 1.385 239 I CB -0.059 37.932 38.000 -0.015 0.000 1.064 239 I HN 0.051 nan 8.210 nan 0.000 0.414 240 V N 0.968 120.868 119.914 -0.024 0.000 2.515 240 V HA -0.258 3.863 4.120 0.002 0.000 0.250 240 V C 1.845 177.876 176.094 -0.104 0.000 1.058 240 V CA 2.045 64.329 62.300 -0.027 0.000 1.064 240 V CB -0.975 30.845 31.823 -0.004 0.000 0.675 240 V HN 0.486 nan 8.190 nan 0.000 0.461 241 N N -0.009 118.617 118.700 -0.122 0.000 2.396 241 N HA -0.015 4.726 4.740 0.002 0.000 0.180 241 N C 1.417 176.730 175.510 -0.329 0.000 1.028 241 N CA 0.634 53.562 53.050 -0.204 0.000 0.893 241 N CB -0.070 38.344 38.487 -0.122 0.000 0.967 241 N HN 0.394 nan 8.380 nan 0.000 0.440 242 L N 0.029 121.128 121.223 -0.206 0.000 2.612 242 L HA 0.096 4.437 4.340 0.002 0.000 0.230 242 L C -0.459 176.361 176.870 -0.084 0.000 1.140 242 L CA 0.268 55.019 54.840 -0.149 0.000 0.896 242 L CB -0.582 41.446 42.059 -0.052 0.000 1.065 242 L HN 0.292 nan 8.230 nan 0.000 0.447 243 H N -1.524 117.553 119.070 0.011 0.000 2.880 243 H HA -0.103 4.454 4.556 0.002 0.000 0.304 243 H C 0.172 175.512 175.328 0.021 0.000 1.259 243 H CA 0.145 56.203 56.048 0.016 0.000 1.153 243 H CB -1.094 28.676 29.762 0.014 0.000 1.395 243 H HN 0.547 nan 8.280 nan 0.000 0.420 244 A N 0.243 123.117 122.820 0.090 0.000 2.525 244 A HA 0.901 5.222 4.320 0.002 0.000 0.291 244 A C -0.489 177.134 177.584 0.064 0.000 1.268 244 A CA -0.051 52.026 52.037 0.067 0.000 0.712 244 A CB 1.738 20.745 19.000 0.011 0.000 1.320 244 A HN 0.658 nan 8.150 nan 0.000 0.456 245 S N 0.059 115.796 115.700 0.062 0.000 2.546 245 S HA 0.705 5.176 4.470 0.002 0.000 0.272 245 S C -3.322 171.287 174.600 0.015 0.000 1.140 245 S CA -1.237 57.020 58.200 0.094 0.000 0.920 245 S CB 1.665 64.984 63.200 0.198 0.000 1.083 245 S HN 0.563 nan 8.310 nan 0.000 0.476 246 P HA 0.216 nan 4.420 nan 0.000 0.269 246 P C -0.619 176.715 177.300 0.056 0.000 1.252 246 P CA -0.057 63.019 63.100 -0.039 0.000 0.780 246 P CB -0.439 31.267 31.700 0.010 0.000 0.829 247 Y N 0.520 120.821 120.300 0.002 0.000 2.449 247 Y HA 0.161 4.712 4.550 0.002 0.000 0.278 247 Y C 1.402 177.296 175.900 -0.009 0.000 1.066 247 Y CA -0.296 57.803 58.100 -0.001 0.000 1.166 247 Y CB -0.685 37.774 38.460 -0.002 0.000 1.346 247 Y HN -0.054 nan 8.280 nan 0.000 0.562 248 V N 1.565 121.406 119.914 -0.122 0.000 2.323 248 V HA -0.154 3.968 4.120 0.002 0.000 0.244 248 V C 2.760 178.834 176.094 -0.033 0.000 1.041 248 V CA 2.245 64.520 62.300 -0.043 0.000 1.025 248 V CB -1.105 30.642 31.823 -0.126 0.000 0.656 248 V HN 0.542 nan 8.190 nan 0.000 0.451 249 A N 0.667 123.446 122.820 -0.068 0.000 1.877 249 A HA -0.095 4.226 4.320 0.002 0.000 0.216 249 A C 0.590 178.159 177.584 -0.026 0.000 1.186 249 A CA 1.970 53.972 52.037 -0.059 0.000 0.620 249 A CB -1.941 17.009 19.000 -0.083 0.000 0.822 249 A HN 0.525 nan 8.150 nan 0.000 0.443 250 P HA -0.193 nan 4.420 nan 0.000 0.215 250 P C 1.775 179.083 177.300 0.013 0.000 1.157 250 P CA 2.211 65.315 63.100 0.008 0.000 0.874 250 P CB -0.158 31.566 31.700 0.041 0.000 0.790 251 A N -0.165 122.676 122.820 0.035 0.000 1.877 251 A HA -0.117 4.204 4.320 0.002 0.000 0.216 251 A C 2.349 179.945 177.584 0.020 0.000 1.186 251 A CA 2.237 54.296 52.037 0.036 0.000 0.620 251 A CB -1.632 17.405 19.000 0.061 0.000 0.822 251 A HN 0.201 nan 8.150 nan 0.000 0.443 252 A N -0.332 122.494 122.820 0.009 0.000 1.969 252 A HA 0.210 4.531 4.320 0.002 0.000 0.218 252 A C 2.450 180.033 177.584 -0.001 0.000 1.169 252 A CA 1.918 53.956 52.037 0.002 0.000 0.635 252 A CB -0.853 18.140 19.000 -0.012 0.000 0.810 252 A HN 0.999 nan 8.150 nan 0.000 0.445 253 A N 0.016 122.830 122.820 -0.010 0.000 1.898 253 A HA -0.032 4.289 4.320 0.002 0.000 0.216 253 A C 2.071 179.654 177.584 -0.001 0.000 1.181 253 A CA 1.414 53.443 52.037 -0.014 0.000 0.620 253 A CB -0.573 18.408 19.000 -0.031 0.000 0.819 253 A HN 0.473 nan 8.150 nan 0.000 0.442 254 I N 0.092 120.664 120.570 0.002 0.000 2.226 254 I HA -0.238 3.933 4.170 0.002 0.000 0.245 254 I C 2.019 178.157 176.117 0.035 0.000 1.100 254 I CA 0.907 62.217 61.300 0.016 0.000 1.374 254 I CB -0.246 37.762 38.000 0.013 0.000 1.057 254 I HN 0.226 nan 8.210 nan 0.000 0.413 255 I N 0.523 121.111 120.570 0.031 0.000 2.394 255 I HA -0.245 3.926 4.170 0.002 0.000 0.251 255 I C 2.488 178.628 176.117 0.038 0.000 1.136 255 I CA 1.427 62.749 61.300 0.037 0.000 1.425 255 I CB -1.271 36.747 38.000 0.029 0.000 1.079 255 I HN 0.395 nan 8.210 nan 0.000 0.425 256 E N 0.718 120.935 120.200 0.027 0.000 2.077 256 E HA -0.217 4.134 4.350 0.002 0.000 0.193 256 E C 2.337 178.961 176.600 0.039 0.000 0.989 256 E CA 1.188 57.603 56.400 0.025 0.000 0.800 256 E CB 0.058 29.765 29.700 0.012 0.000 0.746 256 E HN 0.373 nan 8.360 nan 0.000 0.452 257 M N 0.180 119.811 119.600 0.052 0.000 2.099 257 M HA -0.110 4.371 4.480 0.002 0.000 0.262 257 M C 2.450 178.820 176.300 0.116 0.000 1.067 257 M CA 1.634 56.986 55.300 0.086 0.000 1.124 257 M CB -0.158 32.504 32.600 0.103 0.000 1.353 257 M HN 0.177 nan 8.290 nan 0.000 0.410 258 A N -0.073 122.820 122.820 0.122 0.000 1.940 258 A HA -0.230 4.091 4.320 0.002 0.000 0.219 258 A C 2.047 179.700 177.584 0.115 0.000 1.176 258 A CA 2.037 54.161 52.037 0.144 0.000 0.631 258 A CB -0.856 18.219 19.000 0.124 0.000 0.814 258 A HN 0.597 nan 8.150 nan 0.000 0.446 259 E N -0.512 119.730 120.200 0.071 0.000 2.150 259 E HA -0.147 4.204 4.350 0.002 0.000 0.193 259 E C 2.124 178.735 176.600 0.019 0.000 0.985 259 E CA 1.103 57.529 56.400 0.043 0.000 0.814 259 E CB -0.141 29.576 29.700 0.029 0.000 0.752 259 E HN 0.545 nan 8.360 nan 0.000 0.466 260 S N -0.727 114.987 115.700 0.023 0.000 2.382 260 S HA -0.194 4.277 4.470 0.002 0.000 0.228 260 S C 1.750 176.324 174.600 -0.043 0.000 1.027 260 S CA 1.201 59.398 58.200 -0.005 0.000 0.991 260 S CB -0.416 62.790 63.200 0.010 0.000 0.823 260 S HN 0.537 nan 8.310 nan 0.000 0.469 261 Y N 1.875 122.059 120.300 -0.193 0.000 2.109 261 Y HA -0.034 4.517 4.550 0.002 0.000 0.285 261 Y C 1.949 177.724 175.900 -0.209 0.000 1.131 261 Y CA 1.829 59.726 58.100 -0.338 0.000 1.121 261 Y CB -0.637 37.418 38.460 -0.674 0.000 0.987 261 Y HN 0.215 nan 8.280 nan 0.000 0.495 262 L N 0.308 121.476 121.223 -0.090 0.000 2.079 262 L HA -0.254 4.087 4.340 0.002 0.000 0.210 262 L C 2.121 178.895 176.870 -0.159 0.000 1.081 262 L CA 1.825 56.590 54.840 -0.126 0.000 0.752 262 L CB -0.459 41.619 42.059 0.032 0.000 0.896 262 L HN 0.180 nan 8.230 nan 0.000 0.433 263 K N -0.713 119.619 120.400 -0.113 0.000 2.374 263 K HA -0.017 4.304 4.320 0.002 0.000 0.196 263 K C -0.045 176.486 176.600 -0.114 0.000 1.023 263 K CA 0.133 56.364 56.287 -0.092 0.000 1.103 263 K CB 0.196 32.667 32.500 -0.048 0.000 0.848 263 K HN 0.074 nan 8.250 nan 0.000 0.528 264 D N 0.901 121.199 120.400 -0.171 0.000 2.699 264 D HA -0.181 4.460 4.640 0.002 0.000 0.239 264 D C 0.336 176.579 176.300 -0.094 0.000 1.136 264 D CA 0.281 54.185 54.000 -0.161 0.000 0.668 264 D CB -1.188 39.519 40.800 -0.154 0.000 1.060 264 D HN 0.206 nan 8.370 nan 0.000 0.429 265 L N 0.439 121.618 121.223 -0.073 0.000 2.179 265 L HA 0.027 4.369 4.340 0.002 0.000 0.208 265 L C 1.605 178.456 176.870 -0.032 0.000 1.096 265 L CA 1.014 55.829 54.840 -0.042 0.000 0.779 265 L CB -0.267 41.776 42.059 -0.027 0.000 0.922 265 L HN 0.249 nan 8.230 nan 0.000 0.443 266 K N 0.274 120.652 120.400 -0.036 0.000 3.117 266 K HA -0.174 4.147 4.320 0.002 0.000 0.269 266 K C -0.204 176.394 176.600 -0.002 0.000 1.098 266 K CA 0.519 56.794 56.287 -0.020 0.000 0.785 266 K CB -1.539 30.949 32.500 -0.020 0.000 1.242 266 K HN 0.305 nan 8.250 nan 0.000 0.491 267 K N 0.755 121.156 120.400 0.001 0.000 2.295 267 K HA 0.216 4.537 4.320 0.002 0.000 0.270 267 K C 0.334 176.948 176.600 0.023 0.000 1.011 267 K CA -0.363 55.931 56.287 0.011 0.000 0.953 267 K CB 1.042 33.548 32.500 0.010 0.000 0.956 267 K HN -0.069 nan 8.250 nan 0.000 0.477 268 V N 5.542 125.473 119.914 0.029 0.000 2.372 268 V HA 0.186 4.308 4.120 0.002 0.000 0.261 268 V C -0.148 175.965 176.094 0.031 0.000 1.055 268 V CA -0.212 62.114 62.300 0.043 0.000 0.930 268 V CB -0.362 31.500 31.823 0.065 0.000 1.031 268 V HN 0.511 nan 8.190 nan 0.000 0.479 269 L N 5.840 127.083 121.223 0.033 0.000 2.408 269 L HA 0.604 4.945 4.340 0.002 0.000 0.268 269 L C -0.428 176.457 176.870 0.025 0.000 0.986 269 L CA -0.641 54.209 54.840 0.016 0.000 0.820 269 L CB 2.627 44.701 42.059 0.025 0.000 1.303 269 L HN 0.419 nan 8.230 nan 0.000 0.411 270 I N 2.238 122.807 120.570 -0.002 0.000 2.337 270 I HA 0.269 4.440 4.170 0.002 0.000 0.291 270 I C -0.414 175.710 176.117 0.011 0.000 1.046 270 I CA 0.016 61.325 61.300 0.014 0.000 1.324 270 I CB 0.494 38.485 38.000 -0.016 0.000 1.409 270 I HN 0.558 nan 8.210 nan 0.000 0.494 271 C N 3.294 122.613 119.300 0.032 0.000 3.154 271 C HA 0.419 4.880 4.460 0.002 0.000 0.312 271 C C 0.439 175.450 174.990 0.036 0.000 1.349 271 C CA -0.783 58.251 59.018 0.026 0.000 1.518 271 C CB 1.957 29.726 27.740 0.049 0.000 1.934 271 C HN 0.700 nan 8.230 nan 0.000 0.462 272 S N 0.824 116.550 115.700 0.043 0.000 2.505 272 S HA 0.566 5.037 4.470 0.002 0.000 0.276 272 S C -0.275 174.401 174.600 0.126 0.000 1.274 272 S CA 0.340 58.596 58.200 0.092 0.000 1.053 272 S CB 0.139 63.414 63.200 0.124 0.000 0.919 272 S HN 0.849 nan 8.310 nan 0.000 0.490 273 T N 3.998 118.549 114.554 -0.005 0.000 2.843 273 T HA 0.411 4.762 4.350 0.002 0.000 0.302 273 T C -1.210 173.004 174.700 -0.810 0.000 1.232 273 T CA -0.725 61.201 62.100 -0.290 0.000 1.009 273 T CB 0.854 69.637 68.868 -0.141 0.000 1.254 273 T HN 0.572 nan 8.240 nan 0.000 0.504 274 L N 4.012 124.415 121.223 -1.366 0.000 2.534 274 L HA 0.412 4.753 4.340 0.002 0.000 0.271 274 L C -0.821 175.787 176.870 -0.437 0.000 1.178 274 L CA 0.464 54.581 54.840 -1.206 0.000 0.907 274 L CB -0.427 41.124 42.059 -0.846 0.000 1.164 274 L HN 0.511 nan 8.230 nan 0.000 0.482 275 L N 6.145 127.231 121.223 -0.229 0.000 2.276 275 L HA 0.361 4.702 4.340 0.002 0.000 0.286 275 L C 0.324 177.186 176.870 -0.014 0.000 1.061 275 L CA -0.196 54.624 54.840 -0.033 0.000 0.807 275 L CB 0.696 42.828 42.059 0.122 0.000 1.177 275 L HN 0.641 nan 8.230 nan 0.000 0.429 276 E N 2.635 122.824 120.200 -0.018 0.000 3.659 276 E HA 0.325 4.676 4.350 0.002 0.000 0.217 276 E C 0.786 177.379 176.600 -0.011 0.000 1.141 276 E CA 0.094 56.488 56.400 -0.011 0.000 1.340 276 E CB 1.000 30.684 29.700 -0.027 0.000 1.295 276 E HN 0.992 nan 8.360 nan 0.000 0.434 277 G N 1.007 109.813 108.800 0.009 0.000 2.307 277 G HA2 -0.272 3.689 3.960 0.002 0.000 0.210 277 G HA3 -0.272 3.689 3.960 0.002 0.000 0.210 277 G C 0.327 175.193 174.900 -0.056 0.000 1.005 277 G CA -0.653 44.434 45.100 -0.022 0.000 0.634 277 G HN 0.320 nan 8.290 nan 0.000 0.496 278 Q N -0.351 119.401 119.800 -0.080 0.000 2.349 278 Q HA 0.467 4.808 4.340 0.002 0.000 0.287 278 Q C 0.670 176.575 176.000 -0.158 0.000 1.044 278 Q CA 0.639 56.289 55.803 -0.255 0.000 0.918 278 Q CB -0.138 28.400 28.738 -0.332 0.000 1.242 278 Q HN 0.732 nan 8.270 nan 0.000 0.405 279 Y N -0.352 119.826 120.300 -0.203 0.000 4.538 279 Y HA -0.287 4.265 4.550 0.003 0.000 0.225 279 Y C 1.216 177.018 175.900 -0.163 0.000 1.074 279 Y CA 1.059 58.986 58.100 -0.288 0.000 1.942 279 Y CB -2.048 35.965 38.460 -0.745 0.000 1.618 279 Y HN 0.991 nan 8.280 nan 0.000 0.642 280 G N -0.950 107.806 108.800 -0.074 0.000 2.147 280 G HA2 -0.323 3.638 3.960 0.002 0.000 0.244 280 G HA3 -0.323 3.638 3.960 0.002 0.000 0.244 280 G C -0.255 174.481 174.900 -0.274 0.000 1.005 280 G CA 0.360 45.362 45.100 -0.164 0.000 0.713 280 G HN 0.784 nan 8.290 nan 0.000 0.515 281 H N -0.390 118.718 119.070 0.063 0.000 2.538 281 H HA 0.744 5.301 4.556 0.001 0.000 0.353 281 H C -0.128 175.244 175.328 0.072 0.000 1.109 281 H CA -0.028 56.080 56.048 0.100 0.000 1.192 281 H CB 2.052 31.932 29.762 0.196 0.000 1.555 281 H HN 0.200 nan 8.280 nan 0.000 0.518 282 S N 1.606 117.425 115.700 0.197 0.000 2.661 282 S HA 0.247 4.718 4.470 0.002 0.000 0.285 282 S C -1.152 173.522 174.600 0.124 0.000 1.138 282 S CA -0.955 57.316 58.200 0.118 0.000 0.855 282 S CB 1.558 64.798 63.200 0.067 0.000 1.136 282 S HN 0.859 nan 8.310 nan 0.000 0.484 286 F N 3.632 123.585 119.950 0.005 0.000 2.422 286 F HA 0.859 5.387 4.527 0.001 0.000 0.333 286 F C 0.809 176.594 175.800 -0.025 0.000 1.095 286 F CA -0.252 57.743 58.000 -0.009 0.000 1.038 286 F CB 1.873 40.854 39.000 -0.031 0.000 1.156 286 F HN 0.449 nan 8.300 nan 0.000 0.483 287 G N 0.559 109.412 108.800 0.087 0.000 2.704 287 G HA2 0.513 4.474 3.960 0.002 0.000 0.293 287 G HA3 0.513 4.474 3.960 0.002 0.000 0.293 287 G C -1.097 173.813 174.900 0.017 0.000 1.421 287 G CA -0.768 44.332 45.100 0.000 0.000 0.870 287 G HN 0.858 nan 8.290 nan 0.000 0.492 288 G N -0.665 108.097 108.800 -0.064 0.000 2.370 288 G HA2 0.559 4.520 3.960 0.002 0.000 0.272 288 G HA3 0.559 4.520 3.960 0.002 0.000 0.272 288 G C -0.253 174.685 174.900 0.063 0.000 1.208 288 G CA 0.389 45.484 45.100 -0.010 0.000 0.856 288 G HN 0.854 nan 8.290 nan 0.000 0.500 289 T N 2.638 117.257 114.554 0.109 0.000 2.840 289 T HA 0.587 4.938 4.350 0.002 0.000 0.317 289 T C -2.968 171.813 174.700 0.135 0.000 1.401 289 T CA -1.079 61.129 62.100 0.180 0.000 1.028 289 T CB 2.257 71.318 68.868 0.321 0.000 1.317 289 T HN 0.291 nan 8.240 nan 0.000 0.495 290 P HA 0.309 nan 4.420 nan 0.000 0.267 290 P C -0.514 176.842 177.300 0.093 0.000 1.205 290 P CA -0.046 63.132 63.100 0.130 0.000 0.765 290 P CB 0.419 32.230 31.700 0.185 0.000 0.828 291 V N 1.508 121.466 119.914 0.074 0.000 3.126 291 V HA 0.609 4.730 4.120 0.002 0.000 0.314 291 V C -0.461 175.667 176.094 0.056 0.000 1.138 291 V CA -1.150 61.186 62.300 0.061 0.000 1.034 291 V CB 2.142 34.002 31.823 0.062 0.000 1.075 291 V HN 0.178 nan 8.190 nan 0.000 0.442 292 V N 2.859 122.801 119.914 0.048 0.000 2.370 292 V HA 0.480 4.601 4.120 0.002 0.000 0.283 292 V C -0.201 175.918 176.094 0.042 0.000 1.023 292 V CA -0.319 62.004 62.300 0.038 0.000 0.857 292 V CB 1.108 32.946 31.823 0.026 0.000 0.985 292 V HN 0.719 nan 8.190 nan 0.000 0.443 293 L N 5.211 126.455 121.223 0.034 0.000 2.287 293 L HA 0.857 5.198 4.340 0.002 0.000 0.287 293 L C 0.661 177.516 176.870 -0.025 0.000 1.022 293 L CA 0.025 54.881 54.840 0.026 0.000 0.814 293 L CB 1.431 43.517 42.059 0.045 0.000 1.217 293 L HN 0.795 nan 8.230 nan 0.000 0.420 294 G N 0.826 109.594 108.800 -0.054 0.000 3.021 294 G HA2 0.519 4.480 3.960 0.002 0.000 0.290 294 G HA3 0.519 4.480 3.960 0.002 0.000 0.290 294 G C 0.451 175.193 174.900 -0.263 0.000 1.291 294 G CA 0.170 45.194 45.100 -0.126 0.000 0.834 294 G HN 0.525 nan 8.290 nan 0.000 0.564 295 A N -0.391 122.244 122.820 -0.310 0.000 2.070 295 A HA 0.003 4.324 4.320 0.002 0.000 0.220 295 A C 1.553 178.980 177.584 -0.262 0.000 1.159 295 A CA 1.452 53.213 52.037 -0.460 0.000 0.656 295 A CB -0.326 18.499 19.000 -0.292 0.000 0.800 295 A HN 0.409 nan 8.150 nan 0.000 0.453 296 N N -0.130 118.522 118.700 -0.080 0.000 2.322 296 N HA 0.272 5.014 4.740 0.002 0.000 0.216 296 N C 1.116 176.719 175.510 0.154 0.000 1.144 296 N CA 0.921 53.999 53.050 0.047 0.000 0.830 296 N CB 0.253 38.757 38.487 0.029 0.000 1.034 296 N HN 0.591 nan 8.380 nan 0.000 0.484 297 G N 0.420 109.352 108.800 0.221 0.000 2.523 297 G HA2 -0.318 3.644 3.960 0.002 0.000 0.271 297 G HA3 -0.318 3.644 3.960 0.002 0.000 0.271 297 G C -0.327 174.691 174.900 0.197 0.000 1.146 297 G CA -0.125 45.134 45.100 0.264 0.000 0.961 297 G HN 0.106 nan 8.290 nan 0.000 0.549 298 V N 3.136 123.204 119.914 0.257 0.000 2.364 298 V HA 0.287 4.408 4.120 0.002 0.000 0.252 298 V C 0.975 177.122 176.094 0.088 0.000 1.075 298 V CA 0.658 63.049 62.300 0.151 0.000 1.033 298 V CB 0.086 31.980 31.823 0.118 0.000 1.116 298 V HN 0.554 nan 8.190 nan 0.000 0.488 302 V N 2.954 122.868 119.914 -0.000 0.000 2.357 302 V HA 0.484 4.605 4.120 0.002 0.000 0.284 302 V C -0.407 175.680 176.094 -0.012 0.000 1.018 302 V CA -0.416 61.883 62.300 -0.001 0.000 0.841 302 V CB 1.167 32.979 31.823 -0.020 0.000 0.991 302 V HN 0.587 nan 8.190 nan 0.000 0.437 303 I N 4.223 124.800 120.570 0.010 0.000 2.315 303 I HA 0.335 4.506 4.170 0.002 0.000 0.291 303 I C 0.439 176.535 176.117 -0.034 0.000 1.006 303 I CA -0.049 61.246 61.300 -0.009 0.000 1.265 303 I CB 1.220 39.231 38.000 0.019 0.000 1.387 303 I HN 0.655 nan 8.210 nan 0.000 0.475 304 E N 7.618 127.735 120.200 -0.138 0.000 2.115 304 E HA 0.359 4.710 4.350 0.002 0.000 0.282 304 E C -0.936 175.527 176.600 -0.227 0.000 0.987 304 E CA -0.667 55.531 56.400 -0.336 0.000 0.797 304 E CB 0.891 30.273 29.700 -0.530 0.000 1.086 304 E HN 0.524 nan 8.360 nan 0.000 0.397 305 L N 4.104 125.263 121.223 -0.107 0.000 2.426 305 L HA 0.071 4.413 4.340 0.002 0.000 0.271 305 L C 0.552 177.401 176.870 -0.036 0.000 1.169 305 L CA 0.073 54.859 54.840 -0.090 0.000 0.836 305 L CB 0.630 42.536 42.059 -0.255 0.000 1.112 305 L HN 0.589 nan 8.230 nan 0.000 0.465 306 Q N 3.728 123.556 119.800 0.046 0.000 3.027 306 Q HA 0.295 4.637 4.340 0.002 0.000 0.260 306 Q C -0.609 175.470 176.000 0.132 0.000 1.379 306 Q CA -0.148 55.685 55.803 0.050 0.000 1.038 306 Q CB 0.122 28.884 28.738 0.040 0.000 1.578 306 Q HN 0.461 nan 8.270 nan 0.000 0.571 307 L N 1.545 122.845 121.223 0.128 0.000 2.467 307 L HA 0.070 4.412 4.340 0.002 0.000 0.270 307 L C 0.779 177.710 176.870 0.102 0.000 1.205 307 L CA -0.421 54.513 54.840 0.157 0.000 0.828 307 L CB 0.059 42.204 42.059 0.143 0.000 1.101 307 L HN 0.540 nan 8.230 nan 0.000 0.479 308 N N -0.669 118.092 118.700 0.102 0.000 2.418 308 N HA 0.093 4.835 4.740 0.002 0.000 0.283 308 N C 0.724 176.270 175.510 0.061 0.000 1.267 308 N CA -0.192 52.897 53.050 0.065 0.000 0.975 308 N CB 0.282 38.803 38.487 0.056 0.000 1.167 308 N HN 0.564 nan 8.380 nan 0.000 0.581 309 S N -1.335 114.393 115.700 0.046 0.000 2.399 309 S HA -0.188 4.283 4.470 0.002 0.000 0.231 309 S C 1.197 175.830 174.600 0.054 0.000 1.022 309 S CA 0.807 59.035 58.200 0.045 0.000 0.983 309 S CB -0.655 62.565 63.200 0.033 0.000 0.803 309 S HN 0.682 nan 8.310 nan 0.000 0.480 310 E N 2.098 122.330 120.200 0.053 0.000 2.072 310 E HA -0.135 4.216 4.350 0.002 0.000 0.190 310 E C 1.824 178.463 176.600 0.066 0.000 0.982 310 E CA 1.211 57.644 56.400 0.054 0.000 0.803 310 E CB -0.574 29.154 29.700 0.047 0.000 0.755 310 E HN 0.761 nan 8.360 nan 0.000 0.453 311 E N 1.089 121.337 120.200 0.079 0.000 2.072 311 E HA -0.082 4.269 4.350 0.002 0.000 0.190 311 E C 2.110 178.782 176.600 0.120 0.000 0.982 311 E CA 0.617 57.074 56.400 0.095 0.000 0.803 311 E CB 0.046 29.816 29.700 0.117 0.000 0.755 311 E HN 0.023 nan 8.360 nan 0.000 0.453 312 K N 0.845 121.312 120.400 0.112 0.000 2.044 312 K HA -0.159 4.162 4.320 0.002 0.000 0.210 312 K C 2.210 178.906 176.600 0.160 0.000 1.049 312 K CA 1.311 57.675 56.287 0.128 0.000 0.927 312 K CB -0.552 32.001 32.500 0.088 0.000 0.713 312 K HN 0.135 nan 8.250 nan 0.000 0.443 313 A N 2.049 124.937 122.820 0.113 0.000 1.917 313 A HA -0.213 4.108 4.320 0.002 0.000 0.219 313 A C 2.101 179.746 177.584 0.103 0.000 1.182 313 A CA 1.745 53.842 52.037 0.101 0.000 0.633 313 A CB -0.290 18.751 19.000 0.067 0.000 0.819 313 A HN 0.165 nan 8.150 nan 0.000 0.448 314 K N -1.374 119.079 120.400 0.089 0.000 2.057 314 K HA -0.098 4.223 4.320 0.002 0.000 0.207 314 K C 1.730 178.361 176.600 0.052 0.000 1.049 314 K CA 1.218 57.536 56.287 0.053 0.000 0.931 314 K CB -0.670 31.849 32.500 0.031 0.000 0.714 314 K HN 0.539 nan 8.250 nan 0.000 0.440 315 F N 2.981 122.902 119.950 -0.048 0.000 2.095 315 F HA -0.221 4.307 4.527 0.002 0.000 0.298 315 F C 1.733 177.494 175.800 -0.064 0.000 1.104 315 F CA 1.637 59.576 58.000 -0.102 0.000 1.232 315 F CB -0.122 38.788 39.000 -0.150 0.000 0.987 315 F HN 0.057 nan 8.300 nan 0.000 0.475 316 D N 0.233 120.817 120.400 0.306 0.000 2.104 316 D HA -0.208 4.433 4.640 0.002 0.000 0.194 316 D C 2.171 178.517 176.300 0.077 0.000 0.994 316 D CA 1.634 55.792 54.000 0.264 0.000 0.830 316 D CB -0.527 40.425 40.800 0.254 0.000 0.959 316 D HN 0.464 nan 8.370 nan 0.000 0.452 317 E N 0.317 120.538 120.200 0.036 0.000 2.118 317 E HA -0.151 4.200 4.350 0.002 0.000 0.195 317 E C 2.074 178.632 176.600 -0.070 0.000 0.992 317 E CA 0.973 57.367 56.400 -0.009 0.000 0.804 317 E CB -0.019 29.674 29.700 -0.011 0.000 0.741 317 E HN 0.212 nan 8.360 nan 0.000 0.458 318 A N 1.162 123.895 122.820 -0.145 0.000 1.898 318 A HA -0.170 4.152 4.320 0.002 0.000 0.216 318 A C 2.087 179.537 177.584 -0.223 0.000 1.181 318 A CA 0.993 52.898 52.037 -0.220 0.000 0.620 318 A CB -0.347 18.432 19.000 -0.367 0.000 0.819 318 A HN 0.130 nan 8.150 nan 0.000 0.442 319 I N 0.046 120.454 120.570 -0.271 0.000 2.252 319 I HA -0.218 3.953 4.170 0.002 0.000 0.245 319 I C 2.945 178.998 176.117 -0.106 0.000 1.102 319 I CA 1.391 62.541 61.300 -0.250 0.000 1.385 319 I CB -1.618 36.091 38.000 -0.486 0.000 1.064 319 I HN 0.364 nan 8.210 nan 0.000 0.414 320 A N 0.500 123.291 122.820 -0.048 0.000 1.908 320 A HA -0.257 4.064 4.320 0.002 0.000 0.218 320 A C 2.285 179.858 177.584 -0.017 0.000 1.181 320 A CA 2.063 54.099 52.037 -0.002 0.000 0.627 320 A CB -0.579 18.433 19.000 0.020 0.000 0.818 320 A HN 0.411 nan 8.150 nan 0.000 0.445 321 E N -0.264 119.913 120.200 -0.039 0.000 2.106 321 E HA -0.107 4.244 4.350 0.002 0.000 0.192 321 E C 1.981 178.561 176.600 -0.034 0.000 0.984 321 E CA 1.966 58.345 56.400 -0.036 0.000 0.806 321 E CB -0.688 28.983 29.700 -0.049 0.000 0.750 321 E HN 0.490 nan 8.360 nan 0.000 0.458 322 T N 0.928 115.453 114.554 -0.048 0.000 2.684 322 T HA -0.137 4.214 4.350 0.002 0.000 0.267 322 T C 1.648 176.342 174.700 -0.011 0.000 1.036 322 T CA 1.701 63.780 62.100 -0.034 0.000 1.148 322 T CB -0.164 68.676 68.868 -0.047 0.000 0.863 322 T HN 0.204 nan 8.240 nan 0.000 0.436 323 K N 0.720 121.118 120.400 -0.004 0.000 2.057 323 K HA -0.075 4.246 4.320 0.002 0.000 0.207 323 K C 2.537 179.143 176.600 0.011 0.000 1.049 323 K CA 0.937 57.233 56.287 0.015 0.000 0.931 323 K CB -0.217 32.300 32.500 0.029 0.000 0.714 323 K HN 0.215 nan 8.250 nan 0.000 0.440 324 R N 1.104 121.607 120.500 0.005 0.000 2.083 324 R HA -0.117 4.224 4.340 0.002 0.000 0.237 324 R C 2.266 178.567 176.300 0.002 0.000 1.137 324 R CA 1.717 57.819 56.100 0.004 0.000 0.951 324 R CB -0.124 30.175 30.300 -0.000 0.000 0.851 324 R HN 0.169 nan 8.270 nan 0.000 0.434 325 M N 0.200 119.799 119.600 -0.002 0.000 2.254 325 M HA -0.109 4.372 4.480 0.002 0.000 0.265 325 M C 2.363 178.664 176.300 0.003 0.000 1.066 325 M CA 1.324 56.624 55.300 -0.001 0.000 1.123 325 M CB -0.140 32.457 32.600 -0.005 0.000 1.388 325 M HN 0.111 nan 8.290 nan 0.000 0.425 326 K N 1.084 121.486 120.400 0.004 0.000 2.032 326 K HA -0.160 4.161 4.320 0.002 0.000 0.209 326 K C 1.877 178.484 176.600 0.012 0.000 1.048 326 K CA 1.644 57.935 56.287 0.007 0.000 0.927 326 K CB -0.122 32.385 32.500 0.011 0.000 0.712 326 K HN 0.284 nan 8.250 nan 0.000 0.441 327 A N 0.908 123.735 122.820 0.012 0.000 2.070 327 A HA -0.078 4.243 4.320 0.002 0.000 0.220 327 A C 1.878 179.468 177.584 0.010 0.000 1.159 327 A CA 1.097 53.141 52.037 0.013 0.000 0.656 327 A CB -0.330 18.677 19.000 0.013 0.000 0.800 327 A HN 0.355 nan 8.150 nan 0.000 0.453 328 L N -1.291 119.937 121.223 0.008 0.000 2.567 328 L HA 0.232 4.573 4.340 0.002 0.000 0.225 328 L C 1.533 178.408 176.870 0.008 0.000 1.119 328 L CA 0.019 54.863 54.840 0.006 0.000 0.871 328 L CB -0.314 41.746 42.059 0.002 0.000 1.036 328 L HN 0.387 nan 8.230 nan 0.000 0.459 329 A N 0.000 122.828 122.820 0.014 0.000 2.254 329 A HA 0.000 4.321 4.320 0.002 0.000 0.244 329 A CA 0.000 52.050 52.037 0.021 0.000 0.836 329 A CB 0.000 19.018 19.000 0.030 0.000 0.831 329 A HN 0.000 nan 8.150 nan 0.000 0.486