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 1p99_1_A DATA FIRST_RESID 40 DATA SEQUENCE KVTIGVASND TKAWEKVKEL AKKDDIDVEI KHFSDYNLPN KALNDGDIDM DATA SEQUENCE NAFQHFAFLD QYKKAHKGTK ISALSTTVLA PLGIYSDKIK DVKKVKDGAK DATA SEQUENCE VVIPNDVSNQ ARALKLLEAA GLIKLKKDFG LAGTVKDITS NPKHLKITAV DATA SEQUENCE DAQQTARALS DVDIAVINNG VATKAGKDPK NDPIFLEKSN SDAVKPYINI DATA SEQUENCE VAVNDKDLDN KTYAKIVELY HSKEAQKALQ EDVKDGEKPV NLSKDEIKAI DATA SEQUENCE ETSLA 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 40 K HA 0.000 nan 4.320 nan 0.000 0.191 40 K C 0.000 176.643 176.600 0.072 0.000 0.988 40 K CA 0.000 56.316 56.287 0.048 0.000 0.838 40 K CB 0.000 32.530 32.500 0.051 0.000 1.064 41 V N 1.933 121.880 119.914 0.055 0.000 2.524 41 V HA 0.424 4.688 4.120 0.240 0.000 0.297 41 V C -0.925 175.149 176.094 -0.032 0.000 1.035 41 V CA -0.485 61.840 62.300 0.042 0.000 0.867 41 V CB 1.783 33.645 31.823 0.067 0.000 1.004 41 V HN 0.234 nan 8.190 nan 0.000 0.426 42 T N 6.439 120.954 114.554 -0.064 0.000 2.758 42 T HA 0.655 5.149 4.350 0.240 0.000 0.285 42 T C -0.196 174.404 174.700 -0.167 0.000 0.981 42 T CA -0.096 61.948 62.100 -0.092 0.000 0.965 42 T CB 0.749 69.585 68.868 -0.053 0.000 0.927 42 T HN 0.411 nan 8.240 nan 0.000 0.448 43 I N 2.598 123.033 120.570 -0.224 0.000 2.354 43 I HA 0.486 4.800 4.170 0.240 0.000 0.292 43 I C 0.964 176.939 176.117 -0.237 0.000 0.989 43 I CA -0.818 60.273 61.300 -0.349 0.000 1.188 43 I CB 1.464 39.079 38.000 -0.642 0.000 1.342 43 I HN 0.645 nan 8.210 nan 0.000 0.457 44 G N 5.768 114.476 108.800 -0.155 0.000 2.338 44 G HA2 0.582 4.686 3.960 0.240 0.000 0.298 44 G HA3 0.582 4.686 3.960 0.240 0.000 0.298 44 G C -0.405 174.455 174.900 -0.068 0.000 1.140 44 G CA -0.336 44.798 45.100 0.057 0.000 0.860 44 G HN 0.542 nan 8.290 nan 0.000 0.470 45 V N -0.624 119.287 119.914 -0.004 0.000 3.141 45 V HA 0.922 5.186 4.120 0.240 0.000 0.312 45 V C 0.317 176.316 176.094 -0.159 0.000 1.157 45 V CA -0.542 61.731 62.300 -0.044 0.000 1.041 45 V CB 1.853 33.672 31.823 -0.007 0.000 1.071 45 V HN 1.255 nan 8.190 nan 0.000 0.441 46 A N 1.006 123.752 122.820 -0.122 0.000 2.635 46 A HA 0.774 5.238 4.320 0.240 0.000 0.279 46 A C 0.517 178.079 177.584 -0.038 0.000 1.122 46 A CA 0.478 52.363 52.037 -0.252 0.000 0.965 46 A CB -0.351 18.633 19.000 -0.025 0.000 1.221 46 A HN 1.681 nan 8.150 nan 0.000 0.566 47 S N -0.411 115.354 115.700 0.109 0.000 2.651 47 S HA 0.401 5.015 4.470 0.240 0.000 0.279 47 S C 0.161 174.927 174.600 0.276 0.000 1.148 47 S CA -0.223 58.114 58.200 0.230 0.000 0.837 47 S CB 0.988 64.297 63.200 0.182 0.000 1.138 47 S HN 0.264 nan 8.310 nan 0.000 0.478 48 N N 0.186 119.005 118.700 0.197 0.000 2.398 48 N HA -0.034 4.850 4.740 0.240 0.000 0.188 48 N C -0.449 175.136 175.510 0.124 0.000 1.122 48 N CA 0.061 53.193 53.050 0.137 0.000 0.866 48 N CB -0.538 37.987 38.487 0.064 0.000 0.970 48 N HN 0.794 nan 8.380 nan 0.000 0.462 49 D N 1.071 121.555 120.400 0.140 0.000 2.608 49 D HA 0.007 4.791 4.640 0.240 0.000 0.224 49 D C 0.267 176.669 176.300 0.171 0.000 1.123 49 D CA -0.249 53.826 54.000 0.125 0.000 1.030 49 D CB -0.142 40.724 40.800 0.111 0.000 1.093 49 D HN 0.235 nan 8.370 nan 0.000 0.497 50 T N -2.234 112.422 114.554 0.171 0.000 3.182 50 T HA 0.081 4.575 4.350 0.240 0.000 0.277 50 T C 1.289 176.091 174.700 0.170 0.000 1.013 50 T CA -0.565 61.680 62.100 0.242 0.000 0.900 50 T CB 0.401 69.417 68.868 0.246 0.000 1.098 50 T HN -0.087 nan 8.240 nan 0.000 0.543 51 K N 1.965 122.414 120.400 0.082 0.000 2.063 51 K HA 0.102 4.566 4.320 0.240 0.000 0.208 51 K C 2.505 179.101 176.600 -0.006 0.000 1.048 51 K CA 1.522 57.829 56.287 0.034 0.000 0.928 51 K CB -0.921 31.579 32.500 -0.000 0.000 0.713 51 K HN 0.534 nan 8.250 nan 0.000 0.442 52 A N 0.130 122.901 122.820 -0.082 0.000 1.883 52 A HA -0.170 4.294 4.320 0.240 0.000 0.217 52 A C 2.164 179.645 177.584 -0.172 0.000 1.186 52 A CA 1.456 53.337 52.037 -0.261 0.000 0.624 52 A CB -0.987 17.707 19.000 -0.511 0.000 0.822 52 A HN 0.460 nan 8.150 nan 0.000 0.444 53 W N -0.122 121.243 121.300 0.107 0.000 2.402 53 W HA -0.032 4.770 4.660 0.237 0.000 0.286 53 W C 2.287 178.839 176.519 0.055 0.000 1.221 53 W CA 0.891 58.302 57.345 0.110 0.000 1.257 53 W CB -0.022 29.497 29.460 0.098 0.000 1.120 53 W HN 0.438 nan 8.180 nan 0.000 0.551 54 E N 0.445 120.789 120.200 0.241 0.000 2.072 54 E HA -0.246 4.248 4.350 0.240 0.000 0.191 54 E C 1.953 178.610 176.600 0.096 0.000 0.985 54 E CA 1.230 57.715 56.400 0.143 0.000 0.801 54 E CB -0.177 29.579 29.700 0.094 0.000 0.750 54 E HN -0.040 nan 8.360 nan 0.000 0.452 55 K N 0.952 121.384 120.400 0.053 0.000 2.057 55 K HA -0.121 4.343 4.320 0.240 0.000 0.207 55 K C 1.872 178.495 176.600 0.038 0.000 1.049 55 K CA 1.010 57.305 56.287 0.013 0.000 0.931 55 K CB -0.435 32.035 32.500 -0.050 0.000 0.714 55 K HN -0.036 nan 8.250 nan 0.000 0.440 56 V N 1.433 121.394 119.914 0.077 0.000 2.332 56 V HA -0.253 4.011 4.120 0.240 0.000 0.248 56 V C 2.489 178.673 176.094 0.149 0.000 1.055 56 V CA 2.197 64.578 62.300 0.135 0.000 1.038 56 V CB -0.544 31.457 31.823 0.297 0.000 0.651 56 V HN 0.466 nan 8.190 nan 0.000 0.450 57 K N 0.175 120.671 120.400 0.161 0.000 2.032 57 K HA -0.277 4.188 4.320 0.240 0.000 0.209 57 K C 2.243 178.890 176.600 0.078 0.000 1.048 57 K CA 2.160 58.517 56.287 0.117 0.000 0.927 57 K CB -0.212 32.351 32.500 0.106 0.000 0.712 57 K HN 0.562 nan 8.250 nan 0.000 0.441 58 E N 0.449 120.688 120.200 0.065 0.000 2.058 58 E HA -0.210 4.284 4.350 0.240 0.000 0.194 58 E C 2.094 178.718 176.600 0.040 0.000 0.997 58 E CA 1.531 57.957 56.400 0.043 0.000 0.801 58 E CB -0.051 29.668 29.700 0.031 0.000 0.746 58 E HN 0.350 nan 8.360 nan 0.000 0.450 59 L N 0.004 121.253 121.223 0.043 0.000 2.109 59 L HA -0.068 4.417 4.340 0.240 0.000 0.207 59 L C 2.588 179.488 176.870 0.050 0.000 1.086 59 L CA 0.755 55.618 54.840 0.039 0.000 0.760 59 L CB -0.361 41.718 42.059 0.032 0.000 0.910 59 L HN 0.175 nan 8.230 nan 0.000 0.437 60 A N 0.378 123.239 122.820 0.067 0.000 2.019 60 A HA -0.214 4.251 4.320 0.240 0.000 0.219 60 A C 2.282 179.899 177.584 0.056 0.000 1.164 60 A CA 1.510 53.590 52.037 0.073 0.000 0.644 60 A CB -0.329 18.727 19.000 0.093 0.000 0.805 60 A HN 0.340 nan 8.150 nan 0.000 0.449 61 K N 0.187 120.615 120.400 0.048 0.000 2.074 61 K HA -0.193 4.271 4.320 0.240 0.000 0.209 61 K C 1.776 178.396 176.600 0.032 0.000 1.048 61 K CA 1.834 58.144 56.287 0.037 0.000 0.926 61 K CB -0.225 32.294 32.500 0.031 0.000 0.713 61 K HN 0.484 nan 8.250 nan 0.000 0.444 62 K N 0.697 121.116 120.400 0.031 0.000 2.360 62 K HA -0.123 4.341 4.320 0.240 0.000 0.201 62 K C 0.668 177.285 176.600 0.029 0.000 1.046 62 K CA 0.989 57.292 56.287 0.027 0.000 0.940 62 K CB 0.063 32.578 32.500 0.025 0.000 0.748 62 K HN 0.218 nan 8.250 nan 0.000 0.465 63 D N 0.734 121.156 120.400 0.036 0.000 2.424 63 D HA -0.005 4.779 4.640 0.240 0.000 0.220 63 D C -0.559 175.763 176.300 0.036 0.000 1.150 63 D CA 0.148 54.170 54.000 0.037 0.000 0.831 63 D CB 0.403 41.231 40.800 0.046 0.000 0.981 63 D HN 0.059 nan 8.370 nan 0.000 0.500 64 D N 1.014 121.434 120.400 0.033 0.000 2.699 64 D HA -0.172 4.612 4.640 0.240 0.000 0.239 64 D C -0.319 176.003 176.300 0.037 0.000 1.136 64 D CA 0.688 54.706 54.000 0.030 0.000 0.668 64 D CB -0.941 39.874 40.800 0.024 0.000 1.060 64 D HN 0.410 nan 8.370 nan 0.000 0.429 65 I N 0.816 121.413 120.570 0.045 0.000 2.447 65 I HA 0.160 4.475 4.170 0.240 0.000 0.287 65 I C -0.059 176.090 176.117 0.053 0.000 1.023 65 I CA -0.787 60.547 61.300 0.056 0.000 1.083 65 I CB 1.999 40.043 38.000 0.073 0.000 1.245 65 I HN -0.222 nan 8.210 nan 0.000 0.434 66 D N 6.534 126.962 120.400 0.047 0.000 2.412 66 D HA 0.350 5.135 4.640 0.240 0.000 0.224 66 D C -0.760 175.563 176.300 0.038 0.000 1.093 66 D CA -0.157 53.866 54.000 0.039 0.000 0.850 66 D CB 1.240 42.057 40.800 0.028 0.000 1.046 66 D HN 0.071 nan 8.370 nan 0.000 0.507 67 V N 3.987 123.927 119.914 0.043 0.000 2.509 67 V HA 0.338 4.602 4.120 0.240 0.000 0.284 67 V C 0.280 176.381 176.094 0.012 0.000 1.047 67 V CA -0.542 61.777 62.300 0.032 0.000 0.952 67 V CB 1.449 33.311 31.823 0.065 0.000 0.988 67 V HN 0.562 nan 8.190 nan 0.000 0.469 68 E N 4.290 124.478 120.200 -0.020 0.000 2.218 68 E HA 0.489 4.984 4.350 0.240 0.000 0.263 68 E C -1.327 175.233 176.600 -0.067 0.000 0.879 68 E CA -0.671 55.710 56.400 -0.031 0.000 0.762 68 E CB 1.498 31.179 29.700 -0.032 0.000 1.166 68 E HN 0.647 nan 8.360 nan 0.000 0.415 69 I N 4.621 125.158 120.570 -0.054 0.000 2.312 69 I HA 0.245 4.559 4.170 0.240 0.000 0.291 69 I C 0.128 176.197 176.117 -0.081 0.000 1.031 69 I CA -0.386 60.866 61.300 -0.081 0.000 1.293 69 I CB 0.968 38.954 38.000 -0.023 0.000 1.403 69 I HN 0.284 nan 8.210 nan 0.000 0.484 70 K N 6.287 126.619 120.400 -0.113 0.000 2.265 70 K HA 0.272 4.736 4.320 0.240 0.000 0.267 70 K C -0.606 175.855 176.600 -0.231 0.000 0.994 70 K CA -0.611 55.562 56.287 -0.191 0.000 0.860 70 K CB 0.888 33.247 32.500 -0.235 0.000 1.099 70 K HN 0.554 nan 8.250 nan 0.000 0.448 71 H N 4.491 123.363 119.070 -0.331 0.000 2.487 71 H HA 0.261 4.962 4.556 0.243 0.000 0.333 71 H C -1.248 173.796 175.328 -0.473 0.000 1.114 71 H CA -0.002 55.896 56.048 -0.249 0.000 1.310 71 H CB 0.472 30.150 29.762 -0.140 0.000 1.462 71 H HN 0.439 nan 8.280 nan 0.000 0.516 72 F N 1.128 120.748 119.950 -0.550 0.000 2.532 72 F HA 0.083 4.758 4.527 0.245 0.000 0.321 72 F C 1.648 177.276 175.800 -0.286 0.000 1.089 72 F CA -0.569 57.237 58.000 -0.323 0.000 0.926 72 F CB 2.117 40.888 39.000 -0.381 0.000 1.168 72 F HN 0.576 nan 8.300 nan 0.000 0.459 73 S N -0.577 115.175 115.700 0.086 0.000 2.481 73 S HA 0.014 4.628 4.470 0.240 0.000 0.231 73 S C -0.127 174.462 174.600 -0.018 0.000 0.996 73 S CA 0.984 59.226 58.200 0.070 0.000 0.942 73 S CB -0.761 62.471 63.200 0.053 0.000 0.768 73 S HN 0.754 nan 8.310 nan 0.000 0.520 74 D N -1.992 118.377 120.400 -0.052 0.000 2.677 74 D HA 0.306 5.091 4.640 0.240 0.000 0.298 74 D C -0.360 175.895 176.300 -0.075 0.000 1.250 74 D CA -0.925 52.996 54.000 -0.132 0.000 0.888 74 D CB -0.248 40.505 40.800 -0.079 0.000 1.397 74 D HN -0.116 nan 8.370 nan 0.000 0.461 75 Y N -0.254 120.017 120.300 -0.050 0.000 2.561 75 Y HA 0.148 4.819 4.550 0.202 0.000 0.291 75 Y C 1.251 177.194 175.900 0.072 0.000 1.141 75 Y CA 0.193 58.273 58.100 -0.033 0.000 1.303 75 Y CB -0.638 37.796 38.460 -0.044 0.000 1.015 75 Y HN 0.368 nan 8.280 nan 0.000 0.547 76 N N -0.301 118.521 118.700 0.203 0.000 2.336 76 N HA 0.087 4.971 4.740 0.240 0.000 0.189 76 N C 1.306 176.819 175.510 0.006 0.000 1.113 76 N CA 0.447 53.610 53.050 0.188 0.000 0.858 76 N CB 0.368 38.969 38.487 0.191 0.000 0.970 76 N HN 0.388 nan 8.380 nan 0.000 0.471 77 L N 0.220 121.335 121.223 -0.180 0.000 2.388 77 L HA 0.177 4.661 4.340 0.240 0.000 0.209 77 L C -0.761 175.691 176.870 -0.697 0.000 1.061 77 L CA 0.169 54.836 54.840 -0.290 0.000 0.834 77 L CB -1.107 40.885 42.059 -0.111 0.000 1.029 77 L HN -0.116 nan 8.230 nan 0.000 0.473 78 P HA -0.116 nan 4.420 nan 0.000 0.216 78 P C 1.034 177.880 177.300 -0.755 0.000 1.150 78 P CA 1.270 63.528 63.100 -1.403 0.000 0.837 78 P CB 0.015 30.610 31.700 -1.841 0.000 0.786 79 N N -0.802 117.560 118.700 -0.562 0.000 2.270 79 N HA -0.108 4.776 4.740 0.240 0.000 0.181 79 N C 1.621 176.939 175.510 -0.319 0.000 1.016 79 N CA 0.928 53.682 53.050 -0.493 0.000 0.870 79 N CB -0.383 37.467 38.487 -1.062 0.000 0.979 79 N HN 0.225 nan 8.380 nan 0.000 0.431 80 K N 1.016 121.277 120.400 -0.233 0.000 2.097 80 K HA 0.040 4.505 4.320 0.240 0.000 0.205 80 K C 1.877 178.418 176.600 -0.097 0.000 1.050 80 K CA 0.991 57.236 56.287 -0.069 0.000 0.938 80 K CB 0.001 32.496 32.500 -0.007 0.000 0.718 80 K HN 0.035 nan 8.250 nan 0.000 0.442 81 A N 1.361 124.067 122.820 -0.191 0.000 1.933 81 A HA -0.153 4.311 4.320 0.240 0.000 0.218 81 A C 2.016 179.538 177.584 -0.102 0.000 1.175 81 A CA 1.322 53.284 52.037 -0.125 0.000 0.628 81 A CB -0.526 18.368 19.000 -0.178 0.000 0.814 81 A HN 0.398 nan 8.150 nan 0.000 0.444 82 L N 0.305 121.430 121.223 -0.163 0.000 2.072 82 L HA -0.067 4.417 4.340 0.240 0.000 0.205 82 L C 1.902 178.740 176.870 -0.053 0.000 1.079 82 L CA 2.495 57.268 54.840 -0.113 0.000 0.752 82 L CB -0.839 41.133 42.059 -0.146 0.000 0.906 82 L HN 0.450 nan 8.230 nan 0.000 0.436 83 N N -0.464 118.210 118.700 -0.045 0.000 2.244 83 N HA -0.177 4.708 4.740 0.240 0.000 0.183 83 N C 1.103 176.621 175.510 0.014 0.000 1.016 83 N CA 1.445 54.498 53.050 0.005 0.000 0.866 83 N CB -0.124 38.387 38.487 0.039 0.000 0.980 83 N HN 0.381 nan 8.380 nan 0.000 0.430 84 D N -1.189 119.213 120.400 0.005 0.000 2.339 84 D HA 0.195 4.979 4.640 0.240 0.000 0.217 84 D C 1.059 177.369 176.300 0.015 0.000 1.050 84 D CA 0.721 54.730 54.000 0.015 0.000 0.856 84 D CB -0.135 40.675 40.800 0.017 0.000 0.922 84 D HN 0.377 nan 8.370 nan 0.000 0.518 85 G N 1.349 110.155 108.800 0.010 0.000 2.162 85 G HA2 -0.302 3.802 3.960 0.240 0.000 0.260 85 G HA3 -0.302 3.802 3.960 0.240 0.000 0.260 85 G C 0.841 175.751 174.900 0.017 0.000 0.976 85 G CA 0.426 45.537 45.100 0.018 0.000 0.655 85 G HN 0.224 nan 8.290 nan 0.000 0.533 86 D N 0.079 120.489 120.400 0.016 0.000 2.178 86 D HA 0.060 4.844 4.640 0.240 0.000 0.202 86 D C 1.742 178.059 176.300 0.029 0.000 0.974 86 D CA 1.576 55.595 54.000 0.030 0.000 0.841 86 D CB 0.143 40.977 40.800 0.057 0.000 0.953 86 D HN 0.875 nan 8.370 nan 0.000 0.478 87 I N -3.177 117.398 120.570 0.009 0.000 3.042 87 I HA 0.335 4.650 4.170 0.240 0.000 0.310 87 I C -0.015 176.068 176.117 -0.057 0.000 1.117 87 I CA -0.838 60.450 61.300 -0.019 0.000 1.003 87 I CB 2.460 40.455 38.000 -0.008 0.000 1.228 87 I HN -0.425 nan 8.210 nan 0.000 0.443 88 D N 2.855 123.190 120.400 -0.107 0.000 2.301 88 D HA 0.158 4.942 4.640 0.240 0.000 0.206 88 D C 0.348 176.445 176.300 -0.338 0.000 0.979 88 D CA 1.398 55.300 54.000 -0.163 0.000 0.874 88 D CB 0.570 41.262 40.800 -0.181 0.000 0.968 88 D HN 0.650 nan 8.370 nan 0.000 0.510 89 M N -0.269 119.131 119.600 -0.334 0.000 2.643 89 M HA 0.401 5.025 4.480 0.240 0.000 0.276 89 M C -2.086 174.047 176.300 -0.279 0.000 1.200 89 M CA -1.118 53.981 55.300 -0.335 0.000 0.863 89 M CB 2.422 34.742 32.600 -0.467 0.000 1.711 89 M HN -0.246 nan 8.290 nan 0.000 0.492 90 N N 0.471 119.039 118.700 -0.220 0.000 2.405 90 N HA 0.865 5.749 4.740 0.240 0.000 0.285 90 N C -1.849 173.589 175.510 -0.120 0.000 1.262 90 N CA -0.600 52.350 53.050 -0.166 0.000 0.773 90 N CB 2.504 40.929 38.487 -0.103 0.000 1.490 90 N HN 1.027 nan 8.380 nan 0.000 0.486 91 A N 0.400 123.187 122.820 -0.056 0.000 2.876 91 A HA 0.562 5.026 4.320 0.240 0.000 0.309 91 A C -1.116 176.529 177.584 0.102 0.000 1.168 91 A CA -0.736 51.288 52.037 -0.021 0.000 0.762 91 A CB -0.858 18.147 19.000 0.008 0.000 1.262 91 A HN 0.965 nan 8.150 nan 0.000 0.435 92 F N 0.300 120.125 119.950 -0.209 0.000 3.043 92 F HA 0.296 4.961 4.527 0.230 0.000 0.400 92 F C 0.068 175.620 175.800 -0.414 0.000 1.022 92 F CA -0.081 57.779 58.000 -0.235 0.000 1.005 92 F CB -0.070 38.786 39.000 -0.240 0.000 1.338 92 F HN 0.482 nan 8.300 nan 0.000 0.543 93 Q N 1.544 120.481 119.800 -1.437 0.000 2.495 93 Q HA 0.522 5.007 4.340 0.240 0.000 0.283 93 Q C -1.319 174.244 176.000 -0.729 0.000 1.097 93 Q CA -0.862 54.067 55.803 -1.456 0.000 0.836 93 Q CB 1.991 29.624 28.738 -1.842 0.000 1.426 93 Q HN 0.480 nan 8.270 nan 0.000 0.459 94 H N -1.771 117.050 119.070 -0.415 0.000 2.630 94 H HA 0.395 5.072 4.556 0.202 0.000 0.343 94 H C 0.011 175.255 175.328 -0.140 0.000 1.232 94 H CA -1.114 54.803 56.048 -0.218 0.000 1.294 94 H CB 0.241 30.019 29.762 0.027 0.000 1.746 94 H HN 0.551 nan 8.280 nan 0.000 0.593 95 F N 0.093 120.150 119.950 0.178 0.000 2.091 95 F HA -0.181 4.486 4.527 0.233 0.000 0.299 95 F C 2.766 178.653 175.800 0.145 0.000 1.103 95 F CA 2.295 60.348 58.000 0.089 0.000 1.228 95 F CB -0.918 38.080 39.000 -0.004 0.000 0.984 95 F HN 0.752 nan 8.300 nan 0.000 0.477 96 A N -0.540 122.521 122.820 0.402 0.000 1.902 96 A HA -0.229 4.236 4.320 0.240 0.000 0.217 96 A C 2.133 179.940 177.584 0.371 0.000 1.181 96 A CA 1.531 53.750 52.037 0.303 0.000 0.623 96 A CB -1.412 17.710 19.000 0.203 0.000 0.818 96 A HN 0.398 nan 8.150 nan 0.000 0.443 97 F N 0.023 120.197 119.950 0.374 0.000 2.102 97 F HA -0.157 4.465 4.527 0.158 0.000 0.298 97 F C 1.911 177.733 175.800 0.037 0.000 1.105 97 F CA 1.810 59.845 58.000 0.058 0.000 1.239 97 F CB -0.180 38.567 39.000 -0.423 0.000 0.991 97 F HN 0.228 nan 8.300 nan 0.000 0.474 98 L N 0.784 122.125 121.223 0.196 0.000 2.046 98 L HA -0.190 4.294 4.340 0.240 0.000 0.208 98 L C 1.939 178.883 176.870 0.124 0.000 1.077 98 L CA 2.427 57.339 54.840 0.120 0.000 0.747 98 L CB -1.269 40.821 42.059 0.051 0.000 0.896 98 L HN 0.279 nan 8.230 nan 0.000 0.432 99 D N -1.473 119.003 120.400 0.127 0.000 2.104 99 D HA -0.237 4.547 4.640 0.240 0.000 0.194 99 D C 2.021 178.354 176.300 0.056 0.000 0.994 99 D CA 1.338 55.396 54.000 0.098 0.000 0.830 99 D CB 0.029 40.886 40.800 0.095 0.000 0.959 99 D HN 0.362 nan 8.370 nan 0.000 0.452 100 Q N -0.910 118.902 119.800 0.019 0.000 2.119 100 Q HA -0.171 4.313 4.340 0.240 0.000 0.201 100 Q C 2.041 178.016 176.000 -0.042 0.000 0.972 100 Q CA 0.924 56.707 55.803 -0.034 0.000 0.847 100 Q CB -0.647 28.045 28.738 -0.077 0.000 0.903 100 Q HN 0.563 nan 8.270 nan 0.000 0.433 101 Y N 1.829 122.015 120.300 -0.190 0.000 2.181 101 Y HA -0.196 4.485 4.550 0.219 0.000 0.288 101 Y C 2.036 177.958 175.900 0.037 0.000 1.146 101 Y CA 1.624 59.644 58.100 -0.134 0.000 1.164 101 Y CB 0.122 38.458 38.460 -0.207 0.000 0.982 101 Y HN -0.017 nan 8.280 nan 0.000 0.515 102 K N 0.059 120.555 120.400 0.160 0.000 2.148 102 K HA -0.150 4.314 4.320 0.240 0.000 0.204 102 K C 1.955 178.572 176.600 0.029 0.000 1.050 102 K CA 1.492 57.846 56.287 0.112 0.000 0.942 102 K CB -0.118 32.456 32.500 0.124 0.000 0.724 102 K HN 0.337 nan 8.250 nan 0.000 0.446 103 K N 0.323 120.727 120.400 0.006 0.000 2.211 103 K HA -0.042 4.422 4.320 0.240 0.000 0.203 103 K C 1.895 178.454 176.600 -0.069 0.000 1.050 103 K CA 1.027 57.299 56.287 -0.025 0.000 0.945 103 K CB 0.078 32.563 32.500 -0.024 0.000 0.732 103 K HN 0.083 nan 8.250 nan 0.000 0.451 104 A N 0.514 123.280 122.820 -0.090 0.000 2.178 104 A HA 0.002 4.466 4.320 0.240 0.000 0.211 104 A C -0.068 177.243 177.584 -0.455 0.000 1.157 104 A CA 0.539 52.448 52.037 -0.213 0.000 0.780 104 A CB -0.053 18.838 19.000 -0.181 0.000 0.828 104 A HN 0.225 nan 8.150 nan 0.000 0.476 105 H N -0.592 118.302 119.070 -0.294 0.000 2.488 105 H HA 0.270 4.964 4.556 0.231 0.000 0.237 105 H C 0.564 175.819 175.328 -0.122 0.000 1.395 105 H CA -0.828 55.069 56.048 -0.252 0.000 1.491 105 H CB 0.810 30.310 29.762 -0.436 0.000 1.567 105 H HN 0.001 nan 8.280 nan 0.000 0.508 106 K N 0.938 121.324 120.400 -0.025 0.000 2.293 106 K HA -0.085 4.379 4.320 0.240 0.000 0.204 106 K C 1.781 178.395 176.600 0.025 0.000 1.045 106 K CA 1.083 57.369 56.287 -0.002 0.000 0.933 106 K CB -0.329 32.157 32.500 -0.023 0.000 0.736 106 K HN 0.673 nan 8.250 nan 0.000 0.463 107 G N 0.575 109.396 108.800 0.036 0.000 3.088 107 G HA2 -0.038 4.067 3.960 0.240 0.000 0.212 107 G HA3 -0.038 4.067 3.960 0.240 0.000 0.212 107 G C -0.037 174.906 174.900 0.072 0.000 1.173 107 G CA -0.064 45.064 45.100 0.047 0.000 0.779 107 G HN 0.112 nan 8.290 nan 0.000 0.540 108 T N 1.656 116.268 114.554 0.097 0.000 2.756 108 T HA 0.372 4.866 4.350 0.240 0.000 0.290 108 T C -0.266 174.496 174.700 0.102 0.000 0.985 108 T CA -0.458 61.716 62.100 0.124 0.000 0.955 108 T CB 1.454 70.455 68.868 0.221 0.000 0.930 108 T HN -0.139 nan 8.240 nan 0.000 0.451 109 K N 4.685 125.133 120.400 0.079 0.000 2.360 109 K HA 0.456 4.920 4.320 0.240 0.000 0.235 109 K C -0.558 176.079 176.600 0.061 0.000 1.077 109 K CA -0.155 56.171 56.287 0.065 0.000 1.035 109 K CB 0.448 32.979 32.500 0.051 0.000 1.623 109 K HN 0.591 nan 8.250 nan 0.000 0.462 110 I N 0.317 120.927 120.570 0.067 0.000 2.569 110 I HA 0.350 4.664 4.170 0.240 0.000 0.296 110 I C -0.016 176.131 176.117 0.049 0.000 1.028 110 I CA -0.553 60.774 61.300 0.046 0.000 1.082 110 I CB 2.181 40.196 38.000 0.024 0.000 1.264 110 I HN 0.176 nan 8.210 nan 0.000 0.429 111 S N 2.442 118.166 115.700 0.039 0.000 2.618 111 S HA 0.710 5.324 4.470 0.240 0.000 0.277 111 S C -0.671 173.948 174.600 0.031 0.000 1.138 111 S CA -0.676 57.555 58.200 0.053 0.000 0.844 111 S CB 2.002 65.243 63.200 0.068 0.000 1.127 111 S HN 0.692 nan 8.310 nan 0.000 0.474 112 A N 1.019 123.869 122.820 0.051 0.000 2.409 112 A HA 0.497 4.962 4.320 0.240 0.000 0.262 112 A C 0.587 178.203 177.584 0.053 0.000 1.113 112 A CA -0.166 51.875 52.037 0.008 0.000 0.790 112 A CB -0.096 18.917 19.000 0.021 0.000 1.046 112 A HN 0.777 nan 8.150 nan 0.000 0.496 113 L N 2.572 123.813 121.223 0.030 0.000 2.316 113 L HA 0.348 4.832 4.340 0.240 0.000 0.207 113 L C 0.730 177.649 176.870 0.082 0.000 1.070 113 L CA 1.671 56.552 54.840 0.067 0.000 0.820 113 L CB 0.075 42.178 42.059 0.072 0.000 0.992 113 L HN 0.706 nan 8.230 nan 0.000 0.466 114 S N -1.907 113.832 115.700 0.066 0.000 2.596 114 S HA 0.620 5.235 4.470 0.240 0.000 0.270 114 S C -0.580 174.061 174.600 0.069 0.000 1.155 114 S CA -0.116 58.149 58.200 0.109 0.000 0.827 114 S CB 1.010 64.328 63.200 0.197 0.000 1.130 114 S HN 0.416 nan 8.310 nan 0.000 0.467 115 T N 0.128 114.758 114.554 0.125 0.000 2.943 115 T HA 0.659 5.153 4.350 0.240 0.000 0.284 115 T C 1.005 175.810 174.700 0.176 0.000 1.015 115 T CA 0.194 62.346 62.100 0.087 0.000 1.042 115 T CB 1.191 70.143 68.868 0.140 0.000 1.055 115 T HN 0.825 nan 8.240 nan 0.000 0.500 116 T N -1.184 113.420 114.554 0.083 0.000 3.311 116 T HA 0.453 4.947 4.350 0.240 0.000 0.239 116 T C 0.722 175.535 174.700 0.188 0.000 0.976 116 T CA 0.591 62.757 62.100 0.109 0.000 1.283 116 T CB -0.442 68.369 68.868 -0.094 0.000 1.113 116 T HN 1.300 nan 8.240 nan 0.000 0.392 117 V N -0.936 119.046 119.914 0.113 0.000 3.188 117 V HA 0.756 5.021 4.120 0.240 0.000 0.305 117 V C -1.450 174.701 176.094 0.095 0.000 1.232 117 V CA -1.407 60.959 62.300 0.109 0.000 1.043 117 V CB 2.026 33.908 31.823 0.099 0.000 1.068 117 V HN 0.520 nan 8.190 nan 0.000 0.439 118 L N 2.593 123.872 121.223 0.094 0.000 2.296 118 L HA 0.871 5.356 4.340 0.240 0.000 0.286 118 L C 0.066 176.989 176.870 0.088 0.000 1.023 118 L CA -0.141 54.760 54.840 0.102 0.000 0.812 118 L CB 1.051 43.167 42.059 0.094 0.000 1.223 118 L HN 1.202 nan 8.230 nan 0.000 0.421 119 A N 7.417 130.295 122.820 0.097 0.000 2.664 119 A HA 0.641 5.105 4.320 0.240 0.000 0.338 119 A C -2.438 175.196 177.584 0.084 0.000 1.280 119 A CA -1.340 50.748 52.037 0.086 0.000 0.809 119 A CB 0.105 19.159 19.000 0.090 0.000 1.114 119 A HN 0.591 nan 8.150 nan 0.000 0.479 120 P HA 0.036 nan 4.420 nan 0.000 0.261 120 P C -0.022 177.310 177.300 0.054 0.000 1.173 120 P CA 0.164 63.291 63.100 0.045 0.000 0.760 120 P CB 0.402 32.112 31.700 0.017 0.000 0.783 121 L N 3.686 124.931 121.223 0.037 0.000 2.436 121 L HA 0.663 5.148 4.340 0.240 0.000 0.265 121 L C 0.566 177.481 176.870 0.075 0.000 1.168 121 L CA 0.555 55.433 54.840 0.064 0.000 0.815 121 L CB 0.404 42.471 42.059 0.014 0.000 1.109 121 L HN 0.522 nan 8.230 nan 0.000 0.462 122 G N 4.048 112.937 108.800 0.149 0.000 2.659 122 G HA2 0.555 4.659 3.960 0.240 0.000 0.296 122 G HA3 0.555 4.659 3.960 0.240 0.000 0.296 122 G C -1.487 173.495 174.900 0.136 0.000 1.369 122 G CA -0.691 44.447 45.100 0.062 0.000 0.937 122 G HN 0.605 nan 8.290 nan 0.000 0.485 123 I N 0.955 121.550 120.570 0.042 0.000 2.331 123 I HA 0.388 4.702 4.170 0.240 0.000 0.292 123 I C -0.749 175.354 176.117 -0.023 0.000 0.998 123 I CA -0.552 60.816 61.300 0.113 0.000 1.267 123 I CB 1.102 39.177 38.000 0.125 0.000 1.386 123 I HN 0.396 nan 8.210 nan 0.000 0.476 124 Y N 3.466 123.801 120.300 0.058 0.000 2.598 124 Y HA 0.621 5.313 4.550 0.237 0.000 0.340 124 Y C 0.242 176.164 175.900 0.037 0.000 1.038 124 Y CA -0.732 57.396 58.100 0.046 0.000 1.100 124 Y CB 2.242 40.724 38.460 0.038 0.000 1.281 124 Y HN 0.470 nan 8.280 nan 0.000 0.488 125 S N 0.238 116.058 115.700 0.200 0.000 2.560 125 S HA 0.224 4.839 4.470 0.240 0.000 0.283 125 S C -1.391 173.266 174.600 0.095 0.000 1.141 125 S CA -0.768 57.502 58.200 0.118 0.000 0.902 125 S CB 0.808 64.053 63.200 0.076 0.000 1.104 125 S HN 0.718 nan 8.310 nan 0.000 0.454 126 D N 2.919 123.362 120.400 0.073 0.000 2.342 126 D HA 0.281 5.066 4.640 0.240 0.000 0.221 126 D C 0.886 177.210 176.300 0.041 0.000 1.101 126 D CA 0.284 54.318 54.000 0.056 0.000 0.837 126 D CB 0.548 41.375 40.800 0.045 0.000 0.938 126 D HN 0.521 nan 8.370 nan 0.000 0.508 127 K N -0.469 119.955 120.400 0.040 0.000 2.424 127 K HA 0.190 4.654 4.320 0.240 0.000 0.200 127 K C 0.215 176.831 176.600 0.026 0.000 1.279 127 K CA -0.146 56.159 56.287 0.030 0.000 0.918 127 K CB 1.640 34.156 32.500 0.027 0.000 1.287 127 K HN -0.091 nan 8.250 nan 0.000 0.502 128 I N 1.113 121.701 120.570 0.029 0.000 2.498 128 I HA 0.193 4.508 4.170 0.240 0.000 0.290 128 I C -0.409 175.724 176.117 0.026 0.000 1.032 128 I CA -0.396 60.918 61.300 0.024 0.000 1.073 128 I CB 1.648 39.660 38.000 0.019 0.000 1.251 128 I HN -0.141 nan 8.210 nan 0.000 0.426 129 K N 4.406 124.820 120.400 0.022 0.000 2.372 129 K HA 0.261 4.725 4.320 0.240 0.000 0.200 129 K C -0.423 176.190 176.600 0.022 0.000 1.022 129 K CA 0.147 56.447 56.287 0.022 0.000 1.125 129 K CB 0.022 32.534 32.500 0.019 0.000 0.855 129 K HN 0.546 nan 8.250 nan 0.000 0.524 130 D N 1.286 121.698 120.400 0.020 0.000 2.453 130 D HA 0.027 4.811 4.640 0.240 0.000 0.238 130 D C 0.794 177.102 176.300 0.014 0.000 1.088 130 D CA -0.293 53.720 54.000 0.021 0.000 0.854 130 D CB 1.740 42.549 40.800 0.015 0.000 1.076 130 D HN -0.272 nan 8.370 nan 0.000 0.533 131 V N 4.828 124.755 119.914 0.022 0.000 2.660 131 V HA -0.191 4.073 4.120 0.240 0.000 0.257 131 V C 1.813 177.877 176.094 -0.051 0.000 1.088 131 V CA 1.771 64.060 62.300 -0.019 0.000 1.106 131 V CB -0.215 31.585 31.823 -0.038 0.000 0.686 131 V HN 0.456 nan 8.190 nan 0.000 0.481 132 K N -0.459 119.925 120.400 -0.028 0.000 2.459 132 K HA 0.071 4.535 4.320 0.240 0.000 0.193 132 K C 0.957 177.543 176.600 -0.023 0.000 1.030 132 K CA 0.362 56.628 56.287 -0.034 0.000 1.026 132 K CB 0.095 32.584 32.500 -0.018 0.000 0.809 132 K HN 0.419 nan 8.250 nan 0.000 0.504 133 K N 1.397 121.789 120.400 -0.013 0.000 2.861 133 K HA 0.175 4.639 4.320 0.240 0.000 0.210 133 K C -0.684 175.913 176.600 -0.004 0.000 1.112 133 K CA -0.176 56.107 56.287 -0.006 0.000 1.076 133 K CB 1.253 33.754 32.500 0.001 0.000 0.853 133 K HN -0.155 nan 8.250 nan 0.000 0.463 134 V N 3.323 123.230 119.914 -0.012 0.000 2.508 134 V HA -0.014 4.251 4.120 0.240 0.000 0.281 134 V C 0.568 176.663 176.094 0.001 0.000 1.041 134 V CA -0.373 61.923 62.300 -0.006 0.000 1.016 134 V CB 0.314 32.126 31.823 -0.018 0.000 0.984 134 V HN 0.407 nan 8.190 nan 0.000 0.478 135 K N 3.084 123.490 120.400 0.010 0.000 2.355 135 K HA 0.175 4.639 4.320 0.240 0.000 0.270 135 K C -0.174 176.442 176.600 0.028 0.000 1.003 135 K CA -0.570 55.727 56.287 0.017 0.000 0.957 135 K CB 0.598 33.108 32.500 0.016 0.000 0.939 135 K HN 0.606 nan 8.250 nan 0.000 0.482 136 D N 1.156 121.581 120.400 0.042 0.000 2.455 136 D HA 0.143 4.927 4.640 0.240 0.000 0.241 136 D C 0.997 177.339 176.300 0.070 0.000 1.138 136 D CA 1.906 55.954 54.000 0.081 0.000 0.877 136 D CB 0.300 41.162 40.800 0.103 0.000 1.187 136 D HN 0.787 nan 8.370 nan 0.000 0.451 137 G N 2.180 111.042 108.800 0.102 0.000 2.159 137 G HA2 -0.194 3.911 3.960 0.240 0.000 0.256 137 G HA3 -0.194 3.911 3.960 0.240 0.000 0.256 137 G C 0.474 175.402 174.900 0.047 0.000 0.977 137 G CA 0.205 45.349 45.100 0.073 0.000 0.652 137 G HN 0.905 nan 8.290 nan 0.000 0.531 138 A N 0.035 122.879 122.820 0.040 0.000 2.531 138 A HA 0.512 4.977 4.320 0.240 0.000 0.236 138 A C 0.715 178.316 177.584 0.028 0.000 1.062 138 A CA 0.740 52.794 52.037 0.028 0.000 0.760 138 A CB 0.257 19.270 19.000 0.022 0.000 0.995 138 A HN 0.502 nan 8.150 nan 0.000 0.501 139 K N 1.083 121.498 120.400 0.026 0.000 2.276 139 K HA 0.476 4.941 4.320 0.240 0.000 0.283 139 K C -1.032 175.585 176.600 0.027 0.000 1.044 139 K CA -0.280 56.023 56.287 0.026 0.000 0.944 139 K CB 1.317 33.832 32.500 0.024 0.000 1.012 139 K HN 0.375 nan 8.250 nan 0.000 0.472 140 V N 3.394 123.325 119.914 0.028 0.000 2.540 140 V HA 0.330 4.595 4.120 0.240 0.000 0.302 140 V C -0.465 175.650 176.094 0.035 0.000 1.035 140 V CA -0.980 61.338 62.300 0.031 0.000 0.873 140 V CB 1.954 33.791 31.823 0.023 0.000 0.992 140 V HN 0.447 nan 8.190 nan 0.000 0.428 141 V N 6.045 125.984 119.914 0.041 0.000 2.555 141 V HA 0.651 4.916 4.120 0.240 0.000 0.302 141 V C -0.265 175.861 176.094 0.053 0.000 1.038 141 V CA -0.441 61.884 62.300 0.043 0.000 0.887 141 V CB 1.764 33.608 31.823 0.035 0.000 0.991 141 V HN 0.836 nan 8.190 nan 0.000 0.434 142 I N 2.259 122.864 120.570 0.058 0.000 3.074 142 I HA 0.751 5.065 4.170 0.240 0.000 0.310 142 I C -2.984 173.182 176.117 0.082 0.000 1.153 142 I CA -2.989 58.354 61.300 0.072 0.000 0.993 142 I CB 2.625 40.670 38.000 0.074 0.000 1.237 142 I HN 0.329 nan 8.210 nan 0.000 0.443 143 P HA 0.134 nan 4.420 nan 0.000 0.269 143 P C -0.514 176.863 177.300 0.129 0.000 1.215 143 P CA -0.036 63.139 63.100 0.126 0.000 0.780 143 P CB 0.403 32.205 31.700 0.171 0.000 0.898 144 N N 0.340 119.119 118.700 0.132 0.000 2.254 144 N HA -0.031 4.853 4.740 0.240 0.000 0.190 144 N C -0.187 175.405 175.510 0.137 0.000 1.107 144 N CA 0.161 53.282 53.050 0.119 0.000 0.869 144 N CB -0.533 38.010 38.487 0.094 0.000 0.983 144 N HN 0.329 nan 8.380 nan 0.000 0.487 145 D N 0.405 120.918 120.400 0.188 0.000 2.362 145 D HA 0.003 4.787 4.640 0.240 0.000 0.242 145 D C 1.368 177.762 176.300 0.155 0.000 1.132 145 D CA -0.537 53.576 54.000 0.188 0.000 0.907 145 D CB 1.969 42.954 40.800 0.308 0.000 1.195 145 D HN -0.186 nan 8.370 nan 0.000 0.429 146 V N 2.375 122.345 119.914 0.095 0.000 2.233 146 V HA -0.377 3.887 4.120 0.240 0.000 0.252 146 V C 2.797 178.969 176.094 0.131 0.000 1.063 146 V CA 3.182 65.530 62.300 0.080 0.000 1.032 146 V CB -1.183 30.656 31.823 0.026 0.000 0.645 146 V HN 0.844 nan 8.190 nan 0.000 0.446 147 S N 0.334 116.140 115.700 0.176 0.000 2.368 147 S HA -0.199 4.416 4.470 0.240 0.000 0.224 147 S C 1.658 176.439 174.600 0.302 0.000 1.029 147 S CA 1.876 60.243 58.200 0.280 0.000 0.988 147 S CB -0.856 62.589 63.200 0.409 0.000 0.838 147 S HN 0.705 nan 8.310 nan 0.000 0.462 148 N N 1.185 120.073 118.700 0.313 0.000 2.354 148 N HA 0.021 4.906 4.740 0.240 0.000 0.179 148 N C 1.952 177.564 175.510 0.170 0.000 1.021 148 N CA 0.803 53.994 53.050 0.236 0.000 0.887 148 N CB -0.187 38.473 38.487 0.287 0.000 0.974 148 N HN 0.593 nan 8.380 nan 0.000 0.437 149 Q N 0.742 120.652 119.800 0.183 0.000 2.046 149 Q HA -0.062 4.423 4.340 0.240 0.000 0.200 149 Q C 2.036 178.156 176.000 0.200 0.000 0.975 149 Q CA 1.394 57.296 55.803 0.164 0.000 0.836 149 Q CB -0.062 28.766 28.738 0.150 0.000 0.896 149 Q HN 0.402 nan 8.270 nan 0.000 0.428 150 A N 1.234 124.197 122.820 0.239 0.000 1.902 150 A HA -0.217 4.247 4.320 0.240 0.000 0.217 150 A C 2.114 179.908 177.584 0.349 0.000 1.181 150 A CA 1.551 53.825 52.037 0.394 0.000 0.623 150 A CB -0.673 18.492 19.000 0.274 0.000 0.818 150 A HN 0.414 nan 8.150 nan 0.000 0.443 151 R N -0.399 120.214 120.500 0.187 0.000 2.081 151 R HA -0.123 4.362 4.340 0.240 0.000 0.235 151 R C 2.279 178.581 176.300 0.002 0.000 1.131 151 R CA 1.479 57.580 56.100 0.002 0.000 0.960 151 R CB -0.389 29.700 30.300 -0.351 0.000 0.856 151 R HN 0.450 nan 8.270 nan 0.000 0.436 152 A N 0.977 123.823 122.820 0.044 0.000 1.898 152 A HA -0.106 4.358 4.320 0.240 0.000 0.216 152 A C 2.196 179.794 177.584 0.023 0.000 1.181 152 A CA 1.077 53.141 52.037 0.045 0.000 0.620 152 A CB -0.481 18.563 19.000 0.073 0.000 0.819 152 A HN 0.333 nan 8.150 nan 0.000 0.442 153 L N -0.746 120.494 121.223 0.028 0.000 2.046 153 L HA -0.183 4.302 4.340 0.240 0.000 0.208 153 L C 2.576 179.325 176.870 -0.201 0.000 1.077 153 L CA 1.278 56.070 54.840 -0.081 0.000 0.747 153 L CB -0.396 41.621 42.059 -0.070 0.000 0.896 153 L HN 0.218 nan 8.230 nan 0.000 0.432 154 K N -0.046 120.251 120.400 -0.172 0.000 2.097 154 K HA -0.170 4.295 4.320 0.240 0.000 0.206 154 K C 2.059 178.625 176.600 -0.057 0.000 1.049 154 K CA 1.219 57.416 56.287 -0.151 0.000 0.933 154 K CB -0.472 32.029 32.500 0.000 0.000 0.717 154 K HN 0.134 nan 8.250 nan 0.000 0.442 155 L N 1.250 122.469 121.223 -0.006 0.000 2.056 155 L HA -0.092 4.392 4.340 0.240 0.000 0.207 155 L C 2.091 178.957 176.870 -0.006 0.000 1.078 155 L CA 1.332 56.208 54.840 0.061 0.000 0.749 155 L CB -0.450 41.663 42.059 0.090 0.000 0.901 155 L HN 0.070 nan 8.230 nan 0.000 0.433 156 L N -0.636 120.552 121.223 -0.058 0.000 2.083 156 L HA -0.233 4.252 4.340 0.240 0.000 0.209 156 L C 2.552 179.324 176.870 -0.164 0.000 1.083 156 L CA 1.732 56.504 54.840 -0.114 0.000 0.752 156 L CB -0.583 41.423 42.059 -0.087 0.000 0.899 156 L HN 0.451 nan 8.230 nan 0.000 0.433 157 E N 0.458 120.568 120.200 -0.150 0.000 2.072 157 E HA -0.219 4.275 4.350 0.240 0.000 0.191 157 E C 2.224 178.746 176.600 -0.130 0.000 0.985 157 E CA 1.088 57.397 56.400 -0.151 0.000 0.801 157 E CB 0.008 29.604 29.700 -0.173 0.000 0.750 157 E HN 0.435 nan 8.360 nan 0.000 0.452 158 A N 0.948 123.720 122.820 -0.079 0.000 2.019 158 A HA -0.033 4.431 4.320 0.240 0.000 0.219 158 A C 2.238 179.700 177.584 -0.204 0.000 1.164 158 A CA 1.506 53.544 52.037 0.002 0.000 0.644 158 A CB -0.491 18.631 19.000 0.203 0.000 0.805 158 A HN 0.381 nan 8.150 nan 0.000 0.449 159 A N -1.765 120.704 122.820 -0.585 0.000 2.238 159 A HA 0.407 4.872 4.320 0.240 0.000 0.208 159 A C 1.771 179.041 177.584 -0.524 0.000 1.177 159 A CA 1.160 52.500 52.037 -1.162 0.000 0.804 159 A CB -0.928 17.351 19.000 -1.201 0.000 0.823 159 A HN 1.860 nan 8.150 nan 0.000 0.482 160 G N -1.158 107.462 108.800 -0.300 0.000 2.143 160 G HA2 -0.264 3.841 3.960 0.240 0.000 0.248 160 G HA3 -0.264 3.841 3.960 0.240 0.000 0.248 160 G C 0.693 175.495 174.900 -0.164 0.000 0.991 160 G CA 0.559 45.548 45.100 -0.185 0.000 0.689 160 G HN 0.447 nan 8.290 nan 0.000 0.522 161 L N -0.411 120.703 121.223 -0.181 0.000 2.249 161 L HA 0.422 4.907 4.340 0.240 0.000 0.207 161 L C 1.677 178.477 176.870 -0.116 0.000 1.090 161 L CA 1.284 56.041 54.840 -0.139 0.000 0.802 161 L CB -0.146 41.830 42.059 -0.137 0.000 0.947 161 L HN 0.637 nan 8.230 nan 0.000 0.453 162 I N -4.596 115.901 120.570 -0.121 0.000 3.279 162 I HA 0.447 4.761 4.170 0.240 0.000 0.315 162 I C -1.343 174.707 176.117 -0.112 0.000 1.225 162 I CA -1.076 60.159 61.300 -0.109 0.000 0.947 162 I CB 2.337 40.275 38.000 -0.103 0.000 1.293 162 I HN -0.249 nan 8.210 nan 0.000 0.468 163 K N 2.548 122.890 120.400 -0.097 0.000 2.378 163 K HA 0.725 5.190 4.320 0.240 0.000 0.252 163 K C -1.470 175.076 176.600 -0.090 0.000 0.931 163 K CA -0.652 55.582 56.287 -0.089 0.000 0.794 163 K CB 2.815 35.279 32.500 -0.060 0.000 1.181 163 K HN 0.486 nan 8.250 nan 0.000 0.425 164 L N 2.163 123.319 121.223 -0.112 0.000 2.322 164 L HA 0.457 4.942 4.340 0.240 0.000 0.269 164 L C 0.172 177.056 176.870 0.023 0.000 1.012 164 L CA -1.262 53.523 54.840 -0.093 0.000 0.815 164 L CB 1.361 43.197 42.059 -0.372 0.000 1.295 164 L HN 0.560 nan 8.230 nan 0.000 0.438 165 K N 0.822 121.294 120.400 0.121 0.000 2.527 165 K HA 0.039 4.503 4.320 0.240 0.000 0.278 165 K C 0.179 176.852 176.600 0.121 0.000 0.981 165 K CA -0.502 55.854 56.287 0.115 0.000 1.009 165 K CB 0.548 33.128 32.500 0.134 0.000 0.895 165 K HN 0.390 nan 8.250 nan 0.000 0.493 166 K N 1.940 122.386 120.400 0.076 0.000 2.160 166 K HA -0.173 4.291 4.320 0.240 0.000 0.206 166 K C 0.876 177.529 176.600 0.090 0.000 1.047 166 K CA 1.824 58.151 56.287 0.067 0.000 0.930 166 K CB -0.395 32.130 32.500 0.042 0.000 0.720 166 K HN 0.880 nan 8.250 nan 0.000 0.450 167 D N -0.492 119.965 120.400 0.094 0.000 2.491 167 D HA -0.043 4.741 4.640 0.240 0.000 0.228 167 D C -0.041 176.327 176.300 0.113 0.000 1.183 167 D CA -0.700 53.349 54.000 0.083 0.000 0.827 167 D CB -0.875 39.950 40.800 0.041 0.000 0.989 167 D HN -0.047 nan 8.370 nan 0.000 0.494 168 F N 2.122 122.082 119.950 0.016 0.000 2.593 168 F HA 0.299 4.960 4.527 0.224 0.000 0.393 168 F C 1.116 176.932 175.800 0.027 0.000 1.037 168 F CA 0.210 58.223 58.000 0.023 0.000 1.195 168 F CB 0.664 39.679 39.000 0.026 0.000 1.034 168 F HN 0.039 nan 8.300 nan 0.000 0.552 169 G N 5.524 114.148 108.800 -0.292 0.000 2.583 169 G HA2 0.307 4.411 3.960 0.240 0.000 0.280 169 G HA3 0.307 4.411 3.960 0.240 0.000 0.280 169 G C 0.448 175.259 174.900 -0.148 0.000 1.376 169 G CA -0.831 44.181 45.100 -0.148 0.000 1.043 169 G HN 0.716 nan 8.290 nan 0.000 0.538 170 L N 0.158 121.354 121.223 -0.045 0.000 2.622 170 L HA 0.142 4.626 4.340 0.240 0.000 0.233 170 L C 2.075 178.945 176.870 0.000 0.000 1.156 170 L CA 0.845 55.707 54.840 0.037 0.000 0.866 170 L CB -0.045 42.031 42.059 0.028 0.000 0.980 170 L HN 0.511 nan 8.230 nan 0.000 0.448 171 A N -0.307 122.435 122.820 -0.131 0.000 2.609 171 A HA 0.450 4.914 4.320 0.240 0.000 0.286 171 A C 1.005 178.432 177.584 -0.261 0.000 1.138 171 A CA -0.048 51.916 52.037 -0.121 0.000 0.960 171 A CB -0.143 18.806 19.000 -0.085 0.000 1.208 171 A HN 0.243 nan 8.150 nan 0.000 0.541 172 G N 0.373 108.793 108.800 -0.633 0.000 2.614 172 G HA2 0.416 4.520 3.960 0.240 0.000 0.239 172 G HA3 0.416 4.520 3.960 0.240 0.000 0.239 172 G C 0.335 175.087 174.900 -0.247 0.000 1.240 172 G CA 0.883 45.351 45.100 -1.052 0.000 0.842 172 G HN 0.780 nan 8.290 nan 0.000 0.584 173 T N -2.792 111.758 114.554 -0.006 0.000 2.831 173 T HA 0.368 4.862 4.350 0.240 0.000 0.287 173 T C 1.224 176.063 174.700 0.231 0.000 1.070 173 T CA -0.156 62.030 62.100 0.143 0.000 1.010 173 T CB 1.274 70.177 68.868 0.059 0.000 1.264 173 T HN 0.268 nan 8.240 nan 0.000 0.532 174 V N 1.274 121.280 119.914 0.154 0.000 2.469 174 V HA -0.146 4.118 4.120 0.240 0.000 0.251 174 V C 2.556 178.713 176.094 0.105 0.000 1.064 174 V CA 1.855 64.227 62.300 0.121 0.000 1.066 174 V CB -0.975 30.896 31.823 0.080 0.000 0.667 174 V HN 0.858 nan 8.190 nan 0.000 0.461 175 K N -0.049 120.406 120.400 0.091 0.000 2.442 175 K HA -0.125 4.339 4.320 0.240 0.000 0.198 175 K C 1.046 177.699 176.600 0.088 0.000 1.044 175 K CA 1.033 57.361 56.287 0.070 0.000 0.948 175 K CB -0.145 32.383 32.500 0.048 0.000 0.762 175 K HN 0.503 nan 8.250 nan 0.000 0.472 176 D N 0.652 121.142 120.400 0.149 0.000 2.328 176 D HA 0.082 4.866 4.640 0.240 0.000 0.221 176 D C 0.307 176.716 176.300 0.182 0.000 1.072 176 D CA 0.208 54.327 54.000 0.198 0.000 0.850 176 D CB 0.226 41.217 40.800 0.318 0.000 0.922 176 D HN 0.164 nan 8.370 nan 0.000 0.516 177 I N 1.438 122.073 120.570 0.109 0.000 2.496 177 I HA -0.036 4.278 4.170 0.240 0.000 0.285 177 I C 1.864 177.997 176.117 0.028 0.000 1.080 177 I CA 0.192 61.515 61.300 0.039 0.000 1.404 177 I CB 1.395 39.403 38.000 0.013 0.000 1.403 177 I HN -0.112 nan 8.210 nan 0.000 0.539 178 T N 0.084 114.643 114.554 0.008 0.000 3.014 178 T HA 0.108 4.602 4.350 0.240 0.000 0.250 178 T C 0.544 175.235 174.700 -0.014 0.000 1.060 178 T CA -0.188 61.915 62.100 0.005 0.000 1.040 178 T CB 0.337 69.210 68.868 0.009 0.000 0.971 178 T HN 0.480 nan 8.240 nan 0.000 0.497 179 S N 0.784 116.465 115.700 -0.033 0.000 2.562 179 S HA 0.528 5.142 4.470 0.240 0.000 0.274 179 S C -1.975 172.580 174.600 -0.076 0.000 1.160 179 S CA -0.751 57.418 58.200 -0.053 0.000 0.933 179 S CB 1.374 64.542 63.200 -0.053 0.000 1.100 179 S HN 0.228 nan 8.310 nan 0.000 0.468 180 N N 4.795 123.433 118.700 -0.103 0.000 2.765 180 N HA 0.402 5.286 4.740 0.240 0.000 0.277 180 N C -1.412 173.945 175.510 -0.255 0.000 1.750 180 N CA -2.010 50.959 53.050 -0.136 0.000 0.827 180 N CB 1.143 39.572 38.487 -0.096 0.000 1.200 180 N HN 0.413 nan 8.380 nan 0.000 0.494 181 P HA -0.153 nan 4.420 nan 0.000 0.217 181 P C 0.370 177.466 177.300 -0.340 0.000 1.148 181 P CA 1.153 64.092 63.100 -0.269 0.000 0.828 181 P CB 0.423 32.039 31.700 -0.139 0.000 0.783 182 K N -1.227 119.045 120.400 -0.213 0.000 2.458 182 K HA 0.020 4.485 4.320 0.240 0.000 0.194 182 K C 0.260 176.856 176.600 -0.007 0.000 1.024 182 K CA -0.303 55.935 56.287 -0.083 0.000 1.108 182 K CB -0.977 31.500 32.500 -0.039 0.000 0.846 182 K HN 0.373 nan 8.250 nan 0.000 0.518 183 H N 0.255 119.319 119.070 -0.011 0.000 2.713 183 H HA -0.187 4.514 4.556 0.241 0.000 0.311 183 H C -0.153 175.172 175.328 -0.004 0.000 1.175 183 H CA 0.380 56.425 56.048 -0.006 0.000 1.143 183 H CB -2.323 27.436 29.762 -0.004 0.000 1.434 183 H HN 0.159 nan 8.280 nan 0.000 0.418 184 L N 0.792 122.037 121.223 0.038 0.000 2.453 184 L HA 0.050 4.535 4.340 0.240 0.000 0.272 184 L C 1.110 178.002 176.870 0.037 0.000 1.182 184 L CA 0.594 55.452 54.840 0.030 0.000 0.858 184 L CB 0.463 42.521 42.059 -0.001 0.000 1.120 184 L HN 0.053 nan 8.230 nan 0.000 0.474 185 K N 5.013 125.435 120.400 0.037 0.000 2.300 185 K HA 0.455 4.919 4.320 0.240 0.000 0.264 185 K C -0.675 175.943 176.600 0.030 0.000 1.083 185 K CA -0.160 56.148 56.287 0.035 0.000 0.958 185 K CB 0.666 33.186 32.500 0.033 0.000 1.318 185 K HN 0.444 nan 8.250 nan 0.000 0.448 186 I N 2.246 122.833 120.570 0.029 0.000 2.342 186 I HA 0.142 4.456 4.170 0.240 0.000 0.291 186 I C 0.108 176.246 176.117 0.035 0.000 1.010 186 I CA -0.188 61.130 61.300 0.030 0.000 1.308 186 I CB 1.453 39.470 38.000 0.029 0.000 1.400 186 I HN 0.391 nan 8.210 nan 0.000 0.488 187 T N 5.230 119.806 114.554 0.036 0.000 2.848 187 T HA 0.614 5.109 4.350 0.240 0.000 0.285 187 T C -0.358 174.369 174.700 0.044 0.000 0.995 187 T CA -0.555 61.567 62.100 0.038 0.000 0.970 187 T CB 1.756 70.644 68.868 0.032 0.000 0.976 187 T HN 0.655 nan 8.240 nan 0.000 0.441 188 A N 2.806 125.655 122.820 0.049 0.000 2.276 188 A HA 0.838 5.302 4.320 0.240 0.000 0.316 188 A C 0.137 177.753 177.584 0.054 0.000 1.229 188 A CA -0.609 51.463 52.037 0.059 0.000 0.851 188 A CB 0.308 19.349 19.000 0.068 0.000 1.165 188 A HN 0.915 nan 8.150 nan 0.000 0.513 189 V N 0.093 120.040 119.914 0.055 0.000 3.155 189 V HA 0.655 4.919 4.120 0.240 0.000 0.313 189 V C -0.262 175.865 176.094 0.055 0.000 1.162 189 V CA -1.009 61.318 62.300 0.046 0.000 1.048 189 V CB 1.369 33.211 31.823 0.031 0.000 1.092 189 V HN 0.816 nan 8.190 nan 0.000 0.447 190 D N 0.693 121.120 120.400 0.044 0.000 2.443 190 D HA 0.418 5.202 4.640 0.240 0.000 0.239 190 D C 1.305 177.620 176.300 0.025 0.000 1.136 190 D CA 0.861 54.890 54.000 0.048 0.000 0.879 190 D CB 1.729 42.544 40.800 0.025 0.000 1.195 190 D HN 0.976 nan 8.370 nan 0.000 0.443 191 A N 3.568 126.414 122.820 0.043 0.000 1.958 191 A HA -0.264 4.201 4.320 0.240 0.000 0.221 191 A C 1.847 179.367 177.584 -0.108 0.000 1.178 191 A CA 1.424 53.470 52.037 0.014 0.000 0.642 191 A CB -0.486 18.575 19.000 0.103 0.000 0.816 191 A HN 0.686 nan 8.150 nan 0.000 0.453 192 Q N -0.725 118.966 119.800 -0.182 0.000 2.436 192 Q HA -0.047 4.438 4.340 0.240 0.000 0.209 192 Q C 1.028 176.973 176.000 -0.092 0.000 0.965 192 Q CA 0.762 56.459 55.803 -0.176 0.000 0.910 192 Q CB -0.060 28.567 28.738 -0.184 0.000 0.980 192 Q HN 0.717 nan 8.270 nan 0.000 0.491 193 Q N -0.547 119.219 119.800 -0.057 0.000 2.247 193 Q HA 0.078 4.562 4.340 0.240 0.000 0.211 193 Q C 1.632 177.616 176.000 -0.027 0.000 0.861 193 Q CA 0.633 56.414 55.803 -0.035 0.000 0.949 193 Q CB 0.424 29.152 28.738 -0.017 0.000 1.115 193 Q HN 0.496 nan 8.270 nan 0.000 0.507 194 T N -2.093 112.444 114.554 -0.028 0.000 2.867 194 T HA 0.022 4.516 4.350 0.240 0.000 0.268 194 T C 1.911 176.583 174.700 -0.047 0.000 1.057 194 T CA 1.070 63.159 62.100 -0.019 0.000 1.136 194 T CB 0.003 68.871 68.868 0.000 0.000 0.874 194 T HN 0.168 nan 8.240 nan 0.000 0.466 195 A N 2.214 124.984 122.820 -0.084 0.000 1.872 195 A HA 0.044 4.508 4.320 0.240 0.000 0.214 195 A C 2.518 180.060 177.584 -0.070 0.000 1.187 195 A CA 1.440 53.405 52.037 -0.119 0.000 0.614 195 A CB -0.797 18.114 19.000 -0.148 0.000 0.826 195 A HN 0.482 nan 8.150 nan 0.000 0.442 196 R N -0.035 120.434 120.500 -0.052 0.000 2.139 196 R HA -0.158 4.327 4.340 0.240 0.000 0.243 196 R C 2.064 178.352 176.300 -0.020 0.000 1.145 196 R CA 1.514 57.594 56.100 -0.033 0.000 0.976 196 R CB -0.412 29.872 30.300 -0.027 0.000 0.866 196 R HN 0.429 nan 8.270 nan 0.000 0.449 197 A N 1.191 124.001 122.820 -0.016 0.000 2.067 197 A HA -0.074 4.390 4.320 0.240 0.000 0.219 197 A C 2.166 179.752 177.584 0.003 0.000 1.158 197 A CA 0.726 52.762 52.037 -0.003 0.000 0.661 197 A CB -0.400 18.602 19.000 0.004 0.000 0.801 197 A HN 0.374 nan 8.150 nan 0.000 0.452 198 L N 0.477 121.699 121.223 -0.001 0.000 2.103 198 L HA -0.307 4.177 4.340 0.240 0.000 0.215 198 L C 2.946 179.827 176.870 0.017 0.000 1.080 198 L CA 1.907 56.755 54.840 0.013 0.000 0.764 198 L CB -0.516 41.548 42.059 0.008 0.000 0.890 198 L HN 0.654 nan 8.230 nan 0.000 0.435 199 S N -1.910 113.796 115.700 0.009 0.000 2.423 199 S HA -0.132 4.482 4.470 0.240 0.000 0.231 199 S C 1.286 175.893 174.600 0.012 0.000 1.014 199 S CA 1.033 59.239 58.200 0.011 0.000 0.965 199 S CB -0.169 63.034 63.200 0.006 0.000 0.785 199 S HN 0.451 nan 8.310 nan 0.000 0.495 200 D N 1.249 121.656 120.400 0.011 0.000 2.369 200 D HA 0.246 5.030 4.640 0.240 0.000 0.211 200 D C 0.702 177.012 176.300 0.016 0.000 1.077 200 D CA 0.326 54.333 54.000 0.012 0.000 0.842 200 D CB 1.165 41.971 40.800 0.010 0.000 0.947 200 D HN 0.504 nan 8.370 nan 0.000 0.509 201 V N -2.813 117.112 119.914 0.020 0.000 3.158 201 V HA 0.400 4.664 4.120 0.240 0.000 0.311 201 V C 0.521 176.632 176.094 0.029 0.000 1.181 201 V CA -0.791 61.523 62.300 0.024 0.000 1.054 201 V CB 2.506 34.345 31.823 0.027 0.000 1.085 201 V HN -0.304 nan 8.190 nan 0.000 0.446 202 D N 0.543 120.961 120.400 0.030 0.000 2.149 202 D HA 0.184 4.969 4.640 0.240 0.000 0.206 202 D C 0.626 176.951 176.300 0.043 0.000 0.967 202 D CA 2.203 56.223 54.000 0.032 0.000 0.848 202 D CB 0.611 41.427 40.800 0.027 0.000 0.998 202 D HN 0.740 nan 8.370 nan 0.000 0.474 203 I N -2.752 117.846 120.570 0.047 0.000 2.865 203 I HA 0.695 5.009 4.170 0.240 0.000 0.302 203 I C -1.652 174.509 176.117 0.074 0.000 1.140 203 I CA -1.171 60.169 61.300 0.067 0.000 1.021 203 I CB 2.714 40.747 38.000 0.054 0.000 1.233 203 I HN -0.221 nan 8.210 nan 0.000 0.427 204 A N 3.980 126.867 122.820 0.111 0.000 2.455 204 A HA 0.742 5.206 4.320 0.240 0.000 0.300 204 A C -1.208 176.473 177.584 0.161 0.000 1.040 204 A CA -0.622 51.477 52.037 0.102 0.000 0.697 204 A CB 1.911 20.949 19.000 0.064 0.000 1.265 204 A HN 0.555 nan 8.150 nan 0.000 0.407 205 V N 3.510 123.502 119.914 0.129 0.000 2.364 205 V HA 0.391 4.655 4.120 0.240 0.000 0.272 205 V C -0.289 175.890 176.094 0.141 0.000 1.036 205 V CA 0.088 62.485 62.300 0.161 0.000 0.880 205 V CB 0.430 32.320 31.823 0.112 0.000 0.991 205 V HN 0.645 nan 8.190 nan 0.000 0.460 206 I N 4.411 125.096 120.570 0.190 0.000 2.433 206 I HA 0.410 4.724 4.170 0.240 0.000 0.292 206 I C 0.249 176.444 176.117 0.130 0.000 1.001 206 I CA -0.652 60.689 61.300 0.069 0.000 1.119 206 I CB 1.631 39.502 38.000 -0.215 0.000 1.289 206 I HN 0.490 nan 8.210 nan 0.000 0.438 207 N N 4.812 123.578 118.700 0.110 0.000 2.454 207 N HA -0.041 4.844 4.740 0.240 0.000 0.254 207 N C 0.946 176.532 175.510 0.127 0.000 1.228 207 N CA 0.136 53.273 53.050 0.145 0.000 0.900 207 N CB 0.813 39.431 38.487 0.219 0.000 1.089 207 N HN 0.682 nan 8.380 nan 0.000 0.449 208 N N 2.739 121.524 118.700 0.141 0.000 2.049 208 N HA -0.187 4.697 4.740 0.240 0.000 0.198 208 N C 1.584 177.160 175.510 0.110 0.000 1.030 208 N CA 2.034 55.164 53.050 0.133 0.000 0.870 208 N CB -0.316 38.241 38.487 0.118 0.000 1.045 208 N HN 0.703 nan 8.380 nan 0.000 0.434 209 G N 0.231 109.106 108.800 0.124 0.000 2.422 209 G HA2 -0.109 3.995 3.960 0.240 0.000 0.218 209 G HA3 -0.109 3.995 3.960 0.240 0.000 0.218 209 G C 1.802 176.752 174.900 0.083 0.000 1.140 209 G CA 0.785 45.958 45.100 0.121 0.000 0.775 209 G HN 0.278 nan 8.290 nan 0.000 0.545 210 V N 1.239 121.189 119.914 0.060 0.000 2.453 210 V HA -0.029 4.235 4.120 0.240 0.000 0.247 210 V C 3.243 179.307 176.094 -0.050 0.000 1.048 210 V CA 1.738 64.030 62.300 -0.013 0.000 1.049 210 V CB -0.539 31.257 31.823 -0.045 0.000 0.672 210 V HN 0.451 nan 8.190 nan 0.000 0.457 211 A N 1.069 123.850 122.820 -0.064 0.000 1.877 211 A HA -0.234 4.230 4.320 0.240 0.000 0.216 211 A C 2.511 180.069 177.584 -0.043 0.000 1.186 211 A CA 2.586 54.538 52.037 -0.141 0.000 0.620 211 A CB -1.074 17.847 19.000 -0.131 0.000 0.822 211 A HN 0.616 nan 8.150 nan 0.000 0.443 212 T N -2.271 112.295 114.554 0.020 0.000 2.915 212 T HA -0.101 4.394 4.350 0.240 0.000 0.269 212 T C 1.808 176.521 174.700 0.021 0.000 1.071 212 T CA 1.591 63.712 62.100 0.035 0.000 1.132 212 T CB -0.241 68.662 68.868 0.058 0.000 0.878 212 T HN 0.486 nan 8.240 nan 0.000 0.479 213 K N 1.325 121.736 120.400 0.017 0.000 2.147 213 K HA 0.137 4.601 4.320 0.240 0.000 0.205 213 K C 2.168 178.760 176.600 -0.013 0.000 1.049 213 K CA 1.059 57.353 56.287 0.011 0.000 0.936 213 K CB -0.411 32.098 32.500 0.015 0.000 0.722 213 K HN 0.460 nan 8.250 nan 0.000 0.446 214 A N -0.022 122.779 122.820 -0.031 0.000 2.302 214 A HA 0.219 4.683 4.320 0.240 0.000 0.219 214 A C 1.031 178.600 177.584 -0.025 0.000 1.243 214 A CA 0.650 52.663 52.037 -0.041 0.000 0.856 214 A CB -0.341 18.614 19.000 -0.075 0.000 0.893 214 A HN 0.485 nan 8.150 nan 0.000 0.491 215 G N -0.349 108.446 108.800 -0.009 0.000 2.147 215 G HA2 -0.261 3.843 3.960 0.240 0.000 0.244 215 G HA3 -0.261 3.843 3.960 0.240 0.000 0.244 215 G C 0.124 175.034 174.900 0.018 0.000 1.005 215 G CA 0.666 45.768 45.100 0.005 0.000 0.713 215 G HN 0.610 nan 8.290 nan 0.000 0.515 216 K N -0.074 120.338 120.400 0.020 0.000 2.106 216 K HA 0.447 4.911 4.320 0.240 0.000 0.246 216 K C -0.715 175.943 176.600 0.096 0.000 0.987 216 K CA -0.825 55.500 56.287 0.064 0.000 0.904 216 K CB 1.061 33.592 32.500 0.051 0.000 1.071 216 K HN 0.072 nan 8.250 nan 0.000 0.453 217 D N 2.935 123.412 120.400 0.129 0.000 2.428 217 D HA 0.099 4.883 4.640 0.240 0.000 0.221 217 D C -1.654 174.738 176.300 0.153 0.000 1.123 217 D CA -2.230 51.834 54.000 0.107 0.000 0.869 217 D CB 1.112 41.955 40.800 0.071 0.000 1.032 217 D HN 0.191 nan 8.370 nan 0.000 0.506 218 P HA -0.129 nan 4.420 nan 0.000 0.231 218 P C 0.801 178.146 177.300 0.075 0.000 1.158 218 P CA 0.656 63.870 63.100 0.189 0.000 0.763 218 P CB 0.671 32.466 31.700 0.159 0.000 0.805 219 K N 1.159 121.583 120.400 0.040 0.000 2.225 219 K HA 0.079 4.544 4.320 0.240 0.000 0.204 219 K C 1.596 178.176 176.600 -0.033 0.000 1.047 219 K CA 1.281 57.565 56.287 -0.005 0.000 0.970 219 K CB -0.563 31.939 32.500 0.003 0.000 0.939 219 K HN -0.034 nan 8.250 nan 0.000 0.472 220 N N 0.400 119.093 118.700 -0.012 0.000 2.392 220 N HA 0.013 4.897 4.740 0.240 0.000 0.177 220 N C 0.466 175.958 175.510 -0.031 0.000 1.066 220 N CA 0.601 53.637 53.050 -0.023 0.000 0.895 220 N CB 0.353 38.838 38.487 -0.004 0.000 0.988 220 N HN 0.157 nan 8.380 nan 0.000 0.457 221 D N 0.540 120.935 120.400 -0.009 0.000 2.194 221 D HA 0.048 4.832 4.640 0.240 0.000 0.204 221 D C -1.750 174.430 176.300 -0.200 0.000 0.964 221 D CA 0.334 54.335 54.000 0.003 0.000 0.846 221 D CB -1.218 39.699 40.800 0.195 0.000 0.962 221 D HN 0.210 nan 8.370 nan 0.000 0.490 222 P HA 0.032 nan 4.420 nan 0.000 0.267 222 P C 1.134 178.263 177.300 -0.285 0.000 1.200 222 P CA 0.126 62.798 63.100 -0.714 0.000 0.772 222 P CB 0.470 31.782 31.700 -0.647 0.000 0.855 223 I N -1.492 118.971 120.570 -0.178 0.000 3.578 223 I HA 0.359 4.673 4.170 0.240 0.000 0.295 223 I C -0.096 176.075 176.117 0.091 0.000 1.280 223 I CA 0.719 62.005 61.300 -0.024 0.000 1.347 223 I CB -0.071 37.940 38.000 0.019 0.000 1.051 223 I HN 0.043 nan 8.210 nan 0.000 0.460 224 F N 1.541 121.408 119.950 -0.138 0.000 2.623 224 F HA 0.577 5.246 4.527 0.235 0.000 0.323 224 F C -1.636 174.100 175.800 -0.106 0.000 1.158 224 F CA -0.792 57.151 58.000 -0.094 0.000 1.030 224 F CB 1.698 40.660 39.000 -0.063 0.000 1.280 224 F HN -0.224 nan 8.300 nan 0.000 0.474 225 L N 4.692 125.556 121.223 -0.599 0.000 2.317 225 L HA 0.428 4.912 4.340 0.240 0.000 0.281 225 L C -0.050 176.584 176.870 -0.393 0.000 1.024 225 L CA -0.781 53.834 54.840 -0.375 0.000 0.810 225 L CB 1.794 43.682 42.059 -0.285 0.000 1.240 225 L HN 0.651 nan 8.230 nan 0.000 0.427 226 E N 4.174 124.288 120.200 -0.144 0.000 2.384 226 E HA -0.009 4.486 4.350 0.240 0.000 0.266 226 E C -0.398 176.160 176.600 -0.069 0.000 1.012 226 E CA -0.404 55.962 56.400 -0.056 0.000 0.901 226 E CB 0.855 30.556 29.700 0.002 0.000 0.967 226 E HN 0.349 nan 8.360 nan 0.000 0.435 227 K N 2.369 122.746 120.400 -0.039 0.000 2.451 227 K HA -0.005 4.459 4.320 0.240 0.000 0.280 227 K C -0.383 176.225 176.600 0.014 0.000 1.020 227 K CA 0.520 56.792 56.287 -0.025 0.000 1.008 227 K CB 0.383 32.887 32.500 0.006 0.000 0.917 227 K HN 0.514 nan 8.250 nan 0.000 0.478 228 S N 2.768 118.472 115.700 0.008 0.000 2.901 228 S HA 0.094 4.709 4.470 0.240 0.000 0.248 228 S C -0.360 174.256 174.600 0.027 0.000 1.021 228 S CA -0.768 57.452 58.200 0.032 0.000 1.090 228 S CB -0.260 62.961 63.200 0.034 0.000 1.039 228 S HN 0.813 nan 8.310 nan 0.000 0.514 229 N N 0.683 119.394 118.700 0.019 0.000 2.305 229 N HA 0.153 5.037 4.740 0.240 0.000 0.248 229 N C -0.282 175.235 175.510 0.013 0.000 1.290 229 N CA 0.040 53.098 53.050 0.014 0.000 0.873 229 N CB 0.629 39.118 38.487 0.004 0.000 1.261 229 N HN 0.472 nan 8.380 nan 0.000 0.504 230 S N -1.144 114.566 115.700 0.018 0.000 2.732 230 S HA 0.406 5.020 4.470 0.240 0.000 0.293 230 S C 0.027 174.633 174.600 0.009 0.000 1.159 230 S CA -0.584 57.623 58.200 0.012 0.000 0.847 230 S CB 1.659 64.868 63.200 0.015 0.000 1.169 230 S HN -0.138 nan 8.310 nan 0.000 0.501 231 D N 0.930 121.329 120.400 -0.003 0.000 2.263 231 D HA -0.027 4.757 4.640 0.240 0.000 0.208 231 D C 2.072 178.357 176.300 -0.025 0.000 0.971 231 D CA 1.460 55.448 54.000 -0.020 0.000 0.867 231 D CB -0.611 40.172 40.800 -0.028 0.000 0.929 231 D HN 0.677 nan 8.370 nan 0.000 0.492 232 A N 0.738 123.559 122.820 0.002 0.000 1.978 232 A HA -0.141 4.323 4.320 0.240 0.000 0.220 232 A C 2.293 179.891 177.584 0.024 0.000 1.170 232 A CA 0.955 53.003 52.037 0.019 0.000 0.636 232 A CB -0.509 18.525 19.000 0.057 0.000 0.810 232 A HN 0.216 nan 8.150 nan 0.000 0.448 233 V N -0.557 119.385 119.914 0.047 0.000 3.623 233 V HA -0.034 4.230 4.120 0.240 0.000 0.271 233 V C 1.921 178.009 176.094 -0.010 0.000 1.248 233 V CA 1.134 63.497 62.300 0.106 0.000 1.156 233 V CB -0.633 31.271 31.823 0.136 0.000 0.870 233 V HN 0.556 nan 8.190 nan 0.000 0.453 234 K N 1.013 121.364 120.400 -0.080 0.000 2.103 234 K HA -0.141 4.323 4.320 0.240 0.000 0.207 234 K C -0.452 176.055 176.600 -0.156 0.000 1.048 234 K CA 1.935 58.166 56.287 -0.095 0.000 0.930 234 K CB -1.118 31.304 32.500 -0.129 0.000 0.716 234 K HN 0.467 nan 8.250 nan 0.000 0.444 235 P HA -0.130 nan 4.420 nan 0.000 0.225 235 P C 0.198 177.209 177.300 -0.482 0.000 1.148 235 P CA 1.103 63.914 63.100 -0.481 0.000 0.779 235 P CB 0.062 31.303 31.700 -0.765 0.000 0.780 236 Y N -1.626 118.637 120.300 -0.062 0.000 2.485 236 Y HA 0.255 4.942 4.550 0.228 0.000 0.260 236 Y C 1.080 177.015 175.900 0.059 0.000 1.173 236 Y CA -1.349 56.634 58.100 -0.195 0.000 1.252 236 Y CB -0.950 37.381 38.460 -0.215 0.000 1.123 236 Y HN -0.100 nan 8.280 nan 0.000 0.524 237 I N 1.560 122.275 120.570 0.242 0.000 2.618 237 I HA -0.049 4.265 4.170 0.240 0.000 0.284 237 I C 0.029 176.197 176.117 0.085 0.000 1.146 237 I CA 0.037 61.464 61.300 0.212 0.000 1.425 237 I CB 0.315 38.502 38.000 0.312 0.000 1.383 237 I HN 0.131 nan 8.210 nan 0.000 0.562 238 N N 6.667 125.381 118.700 0.023 0.000 2.503 238 N HA 0.563 5.447 4.740 0.240 0.000 0.267 238 N C -0.489 174.885 175.510 -0.227 0.000 1.214 238 N CA -0.207 52.776 53.050 -0.112 0.000 0.959 238 N CB 0.859 39.305 38.487 -0.069 0.000 1.142 238 N HN 0.475 nan 8.380 nan 0.000 0.455 239 I N -3.268 117.102 120.570 -0.333 0.000 3.074 239 I HA 0.614 4.928 4.170 0.240 0.000 0.310 239 I C -1.079 174.903 176.117 -0.225 0.000 1.153 239 I CA -1.223 59.876 61.300 -0.336 0.000 0.993 239 I CB 1.776 39.429 38.000 -0.578 0.000 1.237 239 I HN -0.016 nan 8.210 nan 0.000 0.443 240 V N 2.896 122.720 119.914 -0.151 0.000 2.370 240 V HA 0.731 4.995 4.120 0.240 0.000 0.279 240 V C 0.464 176.487 176.094 -0.118 0.000 1.029 240 V CA -0.224 62.013 62.300 -0.106 0.000 0.870 240 V CB 0.986 32.790 31.823 -0.032 0.000 0.984 240 V HN 0.897 nan 8.190 nan 0.000 0.451 241 A N 5.349 128.089 122.820 -0.134 0.000 2.325 241 A HA 0.970 5.434 4.320 0.240 0.000 0.333 241 A C -0.453 177.071 177.584 -0.099 0.000 1.155 241 A CA -0.470 51.503 52.037 -0.107 0.000 0.814 241 A CB 1.781 20.711 19.000 -0.115 0.000 1.206 241 A HN 1.369 nan 8.150 nan 0.000 0.482 242 V N -0.402 119.483 119.914 -0.049 0.000 3.181 242 V HA 0.556 4.821 4.120 0.240 0.000 0.308 242 V C -0.558 175.550 176.094 0.022 0.000 1.214 242 V CA -1.430 60.855 62.300 -0.025 0.000 1.053 242 V CB 1.753 33.600 31.823 0.040 0.000 1.069 242 V HN 0.792 nan 8.190 nan 0.000 0.441 243 N N 1.656 120.385 118.700 0.048 0.000 2.492 243 N HA 0.095 4.979 4.740 0.240 0.000 0.262 243 N C 0.336 175.887 175.510 0.068 0.000 1.202 243 N CA 0.179 53.262 53.050 0.055 0.000 0.926 243 N CB 1.334 39.857 38.487 0.061 0.000 1.078 243 N HN 0.826 nan 8.380 nan 0.000 0.454 244 D N 1.761 122.195 120.400 0.057 0.000 2.172 244 D HA -0.235 4.549 4.640 0.240 0.000 0.196 244 D C 1.717 178.049 176.300 0.053 0.000 0.999 244 D CA 1.544 55.577 54.000 0.055 0.000 0.856 244 D CB 0.044 40.872 40.800 0.047 0.000 0.934 244 D HN 0.680 nan 8.370 nan 0.000 0.453 245 K N 0.192 120.622 120.400 0.049 0.000 2.280 245 K HA -0.115 4.349 4.320 0.240 0.000 0.202 245 K C 0.465 177.088 176.600 0.038 0.000 1.047 245 K CA 1.266 57.576 56.287 0.038 0.000 0.942 245 K CB 0.102 32.621 32.500 0.033 0.000 0.739 245 K HN 0.032 nan 8.250 nan 0.000 0.457 246 D N 0.893 121.337 120.400 0.072 0.000 2.363 246 D HA 0.097 4.881 4.640 0.240 0.000 0.214 246 D C 1.548 177.914 176.300 0.110 0.000 1.093 246 D CA 0.013 54.062 54.000 0.082 0.000 0.837 246 D CB 0.226 41.165 40.800 0.233 0.000 0.948 246 D HN 0.164 nan 8.370 nan 0.000 0.507 247 L N 0.589 121.866 121.223 0.090 0.000 2.189 247 L HA -0.155 4.329 4.340 0.240 0.000 0.214 247 L C 1.183 178.096 176.870 0.071 0.000 1.097 247 L CA 1.172 56.066 54.840 0.090 0.000 0.764 247 L CB 0.053 42.152 42.059 0.068 0.000 0.900 247 L HN -0.118 nan 8.230 nan 0.000 0.436 248 D N -1.331 119.090 120.400 0.036 0.000 2.395 248 D HA 0.008 4.792 4.640 0.240 0.000 0.213 248 D C 0.428 176.716 176.300 -0.019 0.000 1.110 248 D CA 0.009 54.018 54.000 0.016 0.000 0.835 248 D CB -0.075 40.730 40.800 0.008 0.000 0.965 248 D HN 0.172 nan 8.370 nan 0.000 0.505 249 N N 2.078 120.740 118.700 -0.064 0.000 2.411 249 N HA -0.087 4.797 4.740 0.240 0.000 0.261 249 N C 1.084 176.531 175.510 -0.105 0.000 1.248 249 N CA 0.176 53.105 53.050 -0.202 0.000 0.885 249 N CB 0.883 39.004 38.487 -0.609 0.000 1.062 249 N HN -0.169 nan 8.380 nan 0.000 0.471 250 K N 2.600 122.947 120.400 -0.088 0.000 2.288 250 K HA -0.022 4.443 4.320 0.240 0.000 0.201 250 K C 1.438 178.044 176.600 0.009 0.000 1.048 250 K CA 0.924 57.199 56.287 -0.020 0.000 0.956 250 K CB -0.209 32.281 32.500 -0.017 0.000 0.746 250 K HN 0.558 nan 8.250 nan 0.000 0.461 251 T N 0.827 115.359 114.554 -0.036 0.000 2.851 251 T HA -0.057 4.437 4.350 0.240 0.000 0.262 251 T C 1.550 176.381 174.700 0.218 0.000 1.043 251 T CA 0.830 62.963 62.100 0.055 0.000 1.140 251 T CB -0.175 68.705 68.868 0.020 0.000 0.872 251 T HN 0.061 nan 8.240 nan 0.000 0.446 252 Y N 1.689 122.015 120.300 0.043 0.000 2.242 252 Y HA 0.164 4.860 4.550 0.242 0.000 0.291 252 Y C 2.766 178.712 175.900 0.076 0.000 1.137 252 Y CA -0.208 57.924 58.100 0.052 0.000 1.181 252 Y CB -1.452 37.029 38.460 0.035 0.000 0.989 252 Y HN 0.195 nan 8.280 nan 0.000 0.527 253 A N 0.274 123.226 122.820 0.220 0.000 1.883 253 A HA -0.258 4.206 4.320 0.240 0.000 0.217 253 A C 2.301 179.979 177.584 0.156 0.000 1.186 253 A CA 2.215 54.347 52.037 0.159 0.000 0.624 253 A CB -0.576 18.485 19.000 0.102 0.000 0.822 253 A HN 0.271 nan 8.150 nan 0.000 0.444 254 K N 0.012 120.498 120.400 0.143 0.000 2.057 254 K HA -0.092 4.372 4.320 0.240 0.000 0.207 254 K C 1.644 178.341 176.600 0.163 0.000 1.049 254 K CA 1.490 57.855 56.287 0.131 0.000 0.931 254 K CB -0.437 32.127 32.500 0.107 0.000 0.714 254 K HN 0.369 nan 8.250 nan 0.000 0.440 255 I N 1.089 121.778 120.570 0.198 0.000 2.163 255 I HA -0.233 4.081 4.170 0.240 0.000 0.243 255 I C 2.284 178.574 176.117 0.287 0.000 1.085 255 I CA 1.539 62.983 61.300 0.240 0.000 1.347 255 I CB -1.360 36.781 38.000 0.235 0.000 1.044 255 I HN 0.182 nan 8.210 nan 0.000 0.408 256 V N -1.408 118.667 119.914 0.269 0.000 2.667 256 V HA -0.149 4.116 4.120 0.240 0.000 0.252 256 V C 2.274 178.557 176.094 0.315 0.000 1.065 256 V CA 1.573 64.050 62.300 0.295 0.000 1.083 256 V CB -0.886 31.100 31.823 0.272 0.000 0.692 256 V HN 0.419 nan 8.190 nan 0.000 0.468 257 E N 0.684 121.025 120.200 0.234 0.000 2.047 257 E HA -0.167 4.328 4.350 0.240 0.000 0.191 257 E C 2.184 178.877 176.600 0.155 0.000 0.987 257 E CA 1.799 58.315 56.400 0.192 0.000 0.799 257 E CB -0.180 29.599 29.700 0.132 0.000 0.752 257 E HN 0.689 nan 8.360 nan 0.000 0.449 258 L N 0.118 121.419 121.223 0.131 0.000 2.046 258 L HA -0.205 4.279 4.340 0.240 0.000 0.208 258 L C 2.595 179.463 176.870 -0.005 0.000 1.077 258 L CA 1.380 56.264 54.840 0.072 0.000 0.747 258 L CB -0.607 41.508 42.059 0.093 0.000 0.896 258 L HN 0.288 nan 8.230 nan 0.000 0.432 259 Y N 0.148 120.363 120.300 -0.142 0.000 2.165 259 Y HA -0.294 4.401 4.550 0.242 0.000 0.286 259 Y C 2.610 178.245 175.900 -0.442 0.000 1.155 259 Y CA 1.763 59.600 58.100 -0.439 0.000 1.164 259 Y CB -0.177 37.862 38.460 -0.701 0.000 0.978 259 Y HN 0.219 nan 8.280 nan 0.000 0.513 260 H N -0.182 118.875 119.070 -0.022 0.000 2.539 260 H HA 0.153 4.853 4.556 0.239 0.000 0.267 260 H C 1.103 176.378 175.328 -0.089 0.000 0.982 260 H CA 0.635 56.647 56.048 -0.061 0.000 1.146 260 H CB -0.340 29.459 29.762 0.062 0.000 1.382 260 H HN 0.285 nan 8.280 nan 0.000 0.577 261 S N 0.636 116.327 115.700 -0.015 0.000 2.584 261 S HA 0.008 4.622 4.470 0.240 0.000 0.270 261 S C 1.606 176.165 174.600 -0.068 0.000 1.346 261 S CA -0.555 57.633 58.200 -0.020 0.000 1.018 261 S CB 1.942 65.132 63.200 -0.018 0.000 0.899 261 S HN 0.094 nan 8.310 nan 0.000 0.542 262 K N 1.008 121.382 120.400 -0.044 0.000 2.074 262 K HA -0.169 4.295 4.320 0.240 0.000 0.209 262 K C 2.034 178.588 176.600 -0.077 0.000 1.048 262 K CA 2.166 58.421 56.287 -0.054 0.000 0.926 262 K CB -0.523 31.958 32.500 -0.033 0.000 0.713 262 K HN 0.818 nan 8.250 nan 0.000 0.444 263 E N -0.982 119.175 120.200 -0.072 0.000 2.031 263 E HA -0.161 4.333 4.350 0.240 0.000 0.193 263 E C 1.832 178.359 176.600 -0.121 0.000 0.994 263 E CA 1.113 57.467 56.400 -0.077 0.000 0.800 263 E CB -0.185 29.484 29.700 -0.053 0.000 0.752 263 E HN 0.435 nan 8.360 nan 0.000 0.447 264 A N 0.782 123.499 122.820 -0.172 0.000 1.930 264 A HA -0.183 4.282 4.320 0.240 0.000 0.217 264 A C 2.050 179.422 177.584 -0.354 0.000 1.175 264 A CA 1.049 52.919 52.037 -0.278 0.000 0.627 264 A CB -0.289 18.479 19.000 -0.386 0.000 0.815 264 A HN 0.185 nan 8.150 nan 0.000 0.443 265 Q N -0.339 119.272 119.800 -0.314 0.000 2.167 265 Q HA -0.128 4.356 4.340 0.240 0.000 0.202 265 Q C 1.965 177.859 176.000 -0.178 0.000 0.970 265 Q CA 1.568 57.204 55.803 -0.279 0.000 0.855 265 Q CB -0.261 28.364 28.738 -0.189 0.000 0.911 265 Q HN 0.782 nan 8.270 nan 0.000 0.438 266 K N 0.243 120.562 120.400 -0.135 0.000 2.103 266 K HA -0.035 4.429 4.320 0.240 0.000 0.204 266 K C 1.974 178.518 176.600 -0.094 0.000 1.052 266 K CA 0.916 57.148 56.287 -0.092 0.000 0.945 266 K CB 0.042 32.501 32.500 -0.069 0.000 0.722 266 K HN 0.113 nan 8.250 nan 0.000 0.443 267 A N 1.273 124.024 122.820 -0.116 0.000 1.902 267 A HA -0.157 4.308 4.320 0.240 0.000 0.217 267 A C 2.011 179.532 177.584 -0.106 0.000 1.181 267 A CA 1.285 53.262 52.037 -0.100 0.000 0.623 267 A CB -0.583 18.352 19.000 -0.108 0.000 0.818 267 A HN 0.372 nan 8.150 nan 0.000 0.443 268 L N -0.138 120.986 121.223 -0.164 0.000 2.017 268 L HA -0.196 4.288 4.340 0.240 0.000 0.208 268 L C 2.479 179.297 176.870 -0.085 0.000 1.073 268 L CA 2.735 57.485 54.840 -0.149 0.000 0.745 268 L CB -0.788 41.121 42.059 -0.249 0.000 0.894 268 L HN 0.597 nan 8.230 nan 0.000 0.432 269 Q N -0.591 119.158 119.800 -0.084 0.000 2.124 269 Q HA -0.224 4.261 4.340 0.240 0.000 0.202 269 Q C 1.907 177.886 176.000 -0.035 0.000 0.977 269 Q CA 1.917 57.690 55.803 -0.051 0.000 0.850 269 Q CB -0.076 28.633 28.738 -0.049 0.000 0.901 269 Q HN 0.703 nan 8.270 nan 0.000 0.429 270 E N -0.016 120.161 120.200 -0.039 0.000 2.285 270 E HA -0.145 4.349 4.350 0.240 0.000 0.194 270 E C 1.223 177.813 176.600 -0.016 0.000 0.997 270 E CA 0.921 57.306 56.400 -0.025 0.000 0.845 270 E CB 0.119 29.803 29.700 -0.027 0.000 0.782 270 E HN 0.370 nan 8.360 nan 0.000 0.491 271 D N 0.314 120.703 120.400 -0.020 0.000 2.149 271 D HA -0.110 4.674 4.640 0.240 0.000 0.206 271 D C 1.906 178.210 176.300 0.008 0.000 0.967 271 D CA 1.190 55.188 54.000 -0.004 0.000 0.848 271 D CB 0.417 41.214 40.800 -0.005 0.000 0.998 271 D HN 0.106 nan 8.370 nan 0.000 0.474 272 V N -3.253 116.664 119.914 0.005 0.000 3.660 272 V HA 0.385 4.649 4.120 0.240 0.000 0.276 272 V C 0.815 176.917 176.094 0.014 0.000 1.317 272 V CA -0.192 62.119 62.300 0.018 0.000 1.097 272 V CB -0.261 31.578 31.823 0.026 0.000 0.863 272 V HN -0.027 nan 8.190 nan 0.000 0.438 273 K N 2.289 122.691 120.400 0.003 0.000 1.779 273 K HA -0.276 4.188 4.320 0.240 0.000 0.128 273 K C 0.726 177.327 176.600 0.003 0.000 1.288 273 K CA 2.299 58.587 56.287 0.001 0.000 0.398 273 K CB -1.695 30.808 32.500 0.005 0.000 0.609 273 K HN 0.706 nan 8.250 nan 0.000 0.874 274 D N 0.043 120.446 120.400 0.005 0.000 2.342 274 D HA 0.193 4.977 4.640 0.240 0.000 0.221 274 D C 1.409 177.715 176.300 0.011 0.000 1.101 274 D CA 0.762 54.764 54.000 0.004 0.000 0.837 274 D CB -0.375 40.425 40.800 -0.002 0.000 0.938 274 D HN 0.533 nan 8.370 nan 0.000 0.508 275 G N -0.054 108.758 108.800 0.020 0.000 2.448 275 G HA2 -0.098 4.006 3.960 0.240 0.000 0.218 275 G HA3 -0.098 4.006 3.960 0.240 0.000 0.218 275 G C 0.535 175.458 174.900 0.039 0.000 1.135 275 G CA 0.231 45.351 45.100 0.033 0.000 0.784 275 G HN 0.339 nan 8.290 nan 0.000 0.543 276 E N -1.085 119.137 120.200 0.036 0.000 2.416 276 E HA 0.515 5.010 4.350 0.240 0.000 0.273 276 E C -1.259 175.362 176.600 0.036 0.000 0.935 276 E CA -0.810 55.616 56.400 0.044 0.000 0.784 276 E CB 1.924 31.656 29.700 0.055 0.000 1.301 276 E HN -0.043 nan 8.360 nan 0.000 0.454 277 K N 1.654 122.081 120.400 0.045 0.000 2.358 277 K HA 0.395 4.859 4.320 0.240 0.000 0.260 277 K C -2.714 173.919 176.600 0.057 0.000 0.956 277 K CA -2.075 54.237 56.287 0.041 0.000 0.834 277 K CB 1.689 34.212 32.500 0.039 0.000 1.102 277 K HN 0.135 nan 8.250 nan 0.000 0.431 278 P HA 0.057 nan 4.420 nan 0.000 0.268 278 P C -0.954 176.405 177.300 0.099 0.000 1.205 278 P CA -0.336 62.812 63.100 0.079 0.000 0.771 278 P CB 0.722 32.449 31.700 0.044 0.000 0.858 279 V N 3.035 123.038 119.914 0.148 0.000 2.686 279 V HA 0.449 4.713 4.120 0.240 0.000 0.306 279 V C -0.357 175.832 176.094 0.159 0.000 1.065 279 V CA -0.371 62.005 62.300 0.127 0.000 0.894 279 V CB 2.100 33.995 31.823 0.121 0.000 1.004 279 V HN 0.448 nan 8.190 nan 0.000 0.424 280 N N 4.046 122.776 118.700 0.049 0.000 2.750 280 N HA 0.430 5.315 4.740 0.240 0.000 0.253 280 N C -0.873 174.583 175.510 -0.089 0.000 1.408 280 N CA -0.282 52.692 53.050 -0.127 0.000 0.780 280 N CB 0.487 38.789 38.487 -0.309 0.000 1.191 280 N HN 0.642 nan 8.380 nan 0.000 0.511 281 L N 0.758 121.975 121.223 -0.010 0.000 2.452 281 L HA 0.321 4.805 4.340 0.240 0.000 0.267 281 L C 1.277 178.144 176.870 -0.006 0.000 1.188 281 L CA -0.502 54.346 54.840 0.014 0.000 0.821 281 L CB 0.640 42.745 42.059 0.076 0.000 1.102 281 L HN 0.468 nan 8.230 nan 0.000 0.470 282 S N 1.066 116.764 115.700 -0.003 0.000 2.624 282 S HA 0.157 4.771 4.470 0.240 0.000 0.263 282 S C 0.800 175.412 174.600 0.019 0.000 1.287 282 S CA -0.628 57.571 58.200 -0.002 0.000 0.990 282 S CB 1.126 64.324 63.200 -0.005 0.000 0.950 282 S HN 0.592 nan 8.310 nan 0.000 0.561 283 K N 0.367 120.781 120.400 0.023 0.000 2.097 283 K HA -0.123 4.342 4.320 0.240 0.000 0.206 283 K C 1.358 177.975 176.600 0.028 0.000 1.049 283 K CA 1.750 58.059 56.287 0.037 0.000 0.933 283 K CB -0.318 32.203 32.500 0.035 0.000 0.717 283 K HN 0.598 nan 8.250 nan 0.000 0.442 284 D N 0.930 121.336 120.400 0.011 0.000 2.144 284 D HA -0.126 4.658 4.640 0.240 0.000 0.200 284 D C 1.725 178.015 176.300 -0.017 0.000 0.978 284 D CA 1.089 55.088 54.000 -0.002 0.000 0.833 284 D CB -0.011 40.785 40.800 -0.006 0.000 0.961 284 D HN 0.323 nan 8.370 nan 0.000 0.470 285 E N 0.373 120.564 120.200 -0.015 0.000 2.106 285 E HA -0.100 4.395 4.350 0.240 0.000 0.192 285 E C 2.356 178.918 176.600 -0.064 0.000 0.984 285 E CA 0.415 56.792 56.400 -0.038 0.000 0.806 285 E CB 0.045 29.733 29.700 -0.021 0.000 0.750 285 E HN 0.312 nan 8.360 nan 0.000 0.458 286 I N 1.351 121.927 120.570 0.009 0.000 2.142 286 I HA -0.293 4.021 4.170 0.240 0.000 0.240 286 I C 2.321 178.421 176.117 -0.028 0.000 1.078 286 I CA 1.317 62.663 61.300 0.077 0.000 1.343 286 I CB -0.216 37.915 38.000 0.220 0.000 1.046 286 I HN 0.021 nan 8.210 nan 0.000 0.405 287 K N 0.877 121.279 120.400 0.003 0.000 2.097 287 K HA -0.161 4.304 4.320 0.240 0.000 0.206 287 K C 2.262 178.816 176.600 -0.077 0.000 1.049 287 K CA 1.453 57.733 56.287 -0.012 0.000 0.933 287 K CB -0.298 32.204 32.500 0.004 0.000 0.717 287 K HN 0.323 nan 8.250 nan 0.000 0.442 288 A N 1.672 124.433 122.820 -0.099 0.000 1.892 288 A HA -0.197 4.267 4.320 0.240 0.000 0.218 288 A C 2.133 179.606 177.584 -0.186 0.000 1.188 288 A CA 1.516 53.482 52.037 -0.118 0.000 0.631 288 A CB -0.656 18.280 19.000 -0.106 0.000 0.822 288 A HN 0.194 nan 8.150 nan 0.000 0.447 289 I N -0.668 119.708 120.570 -0.323 0.000 2.202 289 I HA -0.246 4.068 4.170 0.240 0.000 0.242 289 I C 2.522 178.411 176.117 -0.379 0.000 1.091 289 I CA 1.577 62.587 61.300 -0.483 0.000 1.368 289 I CB -0.578 36.818 38.000 -1.006 0.000 1.058 289 I HN 0.432 nan 8.210 nan 0.000 0.410 290 E N 0.454 120.473 120.200 -0.302 0.000 2.058 290 E HA -0.209 4.285 4.350 0.240 0.000 0.194 290 E C 2.164 178.733 176.600 -0.051 0.000 0.997 290 E CA 1.967 58.326 56.400 -0.069 0.000 0.801 290 E CB -0.221 29.513 29.700 0.057 0.000 0.746 290 E HN 0.444 nan 8.360 nan 0.000 0.450 291 T N 0.339 114.855 114.554 -0.064 0.000 2.746 291 T HA -0.179 4.315 4.350 0.240 0.000 0.267 291 T C 2.042 176.709 174.700 -0.056 0.000 1.039 291 T CA 1.423 63.496 62.100 -0.046 0.000 1.142 291 T CB -0.277 68.564 68.868 -0.044 0.000 0.866 291 T HN 0.098 nan 8.240 nan 0.000 0.444 292 S N 0.613 116.261 115.700 -0.087 0.000 2.370 292 S HA -0.016 4.598 4.470 0.240 0.000 0.226 292 S C 1.974 176.529 174.600 -0.074 0.000 1.033 292 S CA 0.941 59.089 58.200 -0.086 0.000 1.011 292 S CB -0.436 62.693 63.200 -0.119 0.000 0.852 292 S HN 0.444 nan 8.310 nan 0.000 0.457 293 L N 0.673 121.850 121.223 -0.077 0.000 2.217 293 L HA 0.180 4.665 4.340 0.240 0.000 0.211 293 L C 1.524 178.380 176.870 -0.023 0.000 1.107 293 L CA 0.430 55.241 54.840 -0.048 0.000 0.783 293 L CB -0.614 41.427 42.059 -0.030 0.000 0.919 293 L HN 0.330 nan 8.230 nan 0.000 0.442 294 A N 0.000 122.810 122.820 -0.017 0.000 2.254 294 A HA 0.000 4.464 4.320 0.240 0.000 0.244 294 A CA 0.000 52.032 52.037 -0.007 0.000 0.836 294 A CB 0.000 19.002 19.000 0.003 0.000 0.831 294 A HN 0.000 nan 8.150 nan 0.000 0.486