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 3m82_1_E DATA FIRST_RESID 3 DATA SEQUENCE FFDLPLEELK KYRPERYEEK DFDEFWEETL AESEKFPLDP VFERMESHLK DATA SEQUENCE TVEAYDVTFS GYRGQRIKGW LLVPKLEEEK LPCVVQYIGY NGGRGFPHDW DATA SEQUENCE LFWPSMGYIC FVMDTRGQGS GWLKGDTPDY PEGPVDPQYP GFMTRGILDP DATA SEQUENCE RTYYYRRVFT DAVRAVEAAA SFPQVDQERI VIAGGXQGGG IALAVSALSK DATA SEQUENCE KAKALLCDVP FLCHFRRAVQ LVDTHPYAEI TNFLKTHRDK EEIVFRTLSY DATA SEQUENCE FDGVNFAARA KIPALFSVGL MDNICPPSTV FAAYNYYAGP KEIRIYPYNN DATA SEQUENCE HEGGGSFQAV EQVKFLKKLF E 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.823 175.800 0.038 0.000 0.967 3 F CA 0.000 58.018 58.000 0.029 0.000 1.383 3 F CB 0.000 38.988 39.000 -0.020 0.000 1.145 4 F N -1.629 118.392 119.950 0.119 0.000 2.754 4 F HA 0.414 4.941 4.527 -0.000 0.000 0.297 4 F C 0.555 176.357 175.800 0.003 0.000 1.122 4 F CA 0.160 58.197 58.000 0.060 0.000 1.400 4 F CB 0.085 39.117 39.000 0.053 0.000 1.117 4 F HN 0.112 nan 8.300 nan 0.000 0.587 5 D N 0.721 120.663 120.400 -0.764 0.000 2.588 5 D HA 0.359 4.999 4.640 -0.000 0.000 0.268 5 D C -0.044 176.032 176.300 -0.373 0.000 1.176 5 D CA -0.628 52.993 54.000 -0.632 0.000 1.080 5 D CB 1.329 41.627 40.800 -0.836 0.000 1.186 5 D HN 0.009 nan 8.370 nan 0.000 0.619 6 L N 1.343 122.352 121.223 -0.357 0.000 2.506 6 L HA 0.131 4.470 4.340 -0.000 0.000 0.281 6 L C -1.748 174.940 176.870 -0.303 0.000 1.228 6 L CA -1.184 53.475 54.840 -0.301 0.000 0.850 6 L CB -0.204 41.639 42.059 -0.361 0.000 1.110 6 L HN 0.261 nan 8.230 nan 0.000 0.496 7 P HA -0.072 nan 4.420 nan 0.000 0.268 7 P C 0.486 177.633 177.300 -0.256 0.000 1.208 7 P CA -0.347 62.648 63.100 -0.176 0.000 0.777 7 P CB 0.551 32.195 31.700 -0.093 0.000 0.875 8 L N 3.336 124.409 121.223 -0.250 0.000 2.079 8 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 8 L C 2.485 179.182 176.870 -0.288 0.000 1.081 8 L CA 2.745 57.394 54.840 -0.319 0.000 0.752 8 L CB -1.736 40.186 42.059 -0.228 0.000 0.896 8 L HN 0.512 nan 8.230 nan 0.000 0.433 9 E N -0.486 119.606 120.200 -0.179 0.000 2.110 9 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 9 E C 1.969 178.478 176.600 -0.152 0.000 0.988 9 E CA 1.591 57.909 56.400 -0.138 0.000 0.804 9 E CB -0.762 28.888 29.700 -0.083 0.000 0.745 9 E HN 0.780 nan 8.360 nan 0.000 0.458 10 E N -0.100 119.999 120.200 -0.169 0.000 2.072 10 E HA 0.008 4.357 4.350 -0.000 0.000 0.190 10 E C 2.384 178.863 176.600 -0.202 0.000 0.982 10 E CA 0.768 57.076 56.400 -0.154 0.000 0.803 10 E CB -0.173 29.436 29.700 -0.150 0.000 0.755 10 E HN 0.477 nan 8.360 nan 0.000 0.453 11 L N 1.129 122.130 121.223 -0.371 0.000 2.043 11 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 11 L C 2.302 178.823 176.870 -0.582 0.000 1.075 11 L CA 1.470 55.954 54.840 -0.593 0.000 0.752 11 L CB -0.390 41.012 42.059 -1.096 0.000 0.891 11 L HN 0.051 nan 8.230 nan 0.000 0.432 12 K N -0.131 119.972 120.400 -0.495 0.000 2.362 12 K HA -0.111 4.209 4.320 -0.000 0.000 0.200 12 K C 1.532 178.109 176.600 -0.038 0.000 1.046 12 K CA 0.854 57.029 56.287 -0.186 0.000 0.952 12 K CB 0.092 32.527 32.500 -0.108 0.000 0.753 12 K HN 0.314 nan 8.250 nan 0.000 0.466 13 K N -0.370 119.996 120.400 -0.056 0.000 2.358 13 K HA 0.034 4.353 4.320 -0.000 0.000 0.200 13 K C -0.442 176.164 176.600 0.009 0.000 1.030 13 K CA -0.281 55.989 56.287 -0.028 0.000 1.097 13 K CB 0.438 32.917 32.500 -0.035 0.000 0.862 13 K HN -0.000 nan 8.250 nan 0.000 0.534 14 Y N 2.722 122.963 120.300 -0.098 0.000 2.637 14 Y HA 0.039 4.589 4.550 -0.000 0.000 0.350 14 Y C -0.303 175.552 175.900 -0.075 0.000 1.069 14 Y CA -0.109 57.952 58.100 -0.065 0.000 1.397 14 Y CB 0.166 38.603 38.460 -0.037 0.000 1.163 14 Y HN -0.151 nan 8.280 nan 0.000 0.527 15 R N 7.471 127.715 120.500 -0.428 0.000 2.644 15 R HA 0.246 4.586 4.340 -0.000 0.000 0.271 15 R C -2.570 173.515 176.300 -0.358 0.000 1.687 15 R CA -1.650 54.150 56.100 -0.501 0.000 1.655 15 R CB 0.602 30.614 30.300 -0.480 0.000 1.285 15 R HN 0.527 nan 8.270 nan 0.000 0.643 16 P HA -0.049 nan 4.420 nan 0.000 0.269 16 P C -0.403 176.844 177.300 -0.088 0.000 1.215 16 P CA -0.135 62.774 63.100 -0.319 0.000 0.780 16 P CB 0.808 32.245 31.700 -0.439 0.000 0.898 17 E N 1.980 122.149 120.200 -0.052 0.000 2.480 17 E HA -0.031 4.319 4.350 -0.000 0.000 0.258 17 E C -0.081 176.467 176.600 -0.086 0.000 0.984 17 E CA -0.072 56.308 56.400 -0.032 0.000 0.930 17 E CB 0.370 30.059 29.700 -0.018 0.000 0.936 17 E HN 0.239 nan 8.360 nan 0.000 0.466 18 R N 2.980 123.384 120.500 -0.159 0.000 2.490 18 R HA 0.146 4.486 4.340 -0.000 0.000 0.278 18 R C -0.724 175.518 176.300 -0.097 0.000 1.069 18 R CA -0.421 55.526 56.100 -0.255 0.000 1.080 18 R CB 0.709 30.710 30.300 -0.498 0.000 1.030 18 R HN 0.468 nan 8.270 nan 0.000 0.491 19 Y N 2.373 122.557 120.300 -0.192 0.000 2.331 19 Y HA 0.273 4.822 4.550 -0.001 0.000 0.334 19 Y C -1.098 174.698 175.900 -0.173 0.000 0.960 19 Y CA -0.891 57.123 58.100 -0.143 0.000 1.130 19 Y CB 1.080 39.492 38.460 -0.080 0.000 1.164 19 Y HN 0.703 nan 8.280 nan 0.000 0.458 20 E N 3.586 123.320 120.200 -0.778 0.000 2.413 20 E HA 0.401 4.750 4.350 -0.000 0.000 0.277 20 E C -1.361 174.882 176.600 -0.596 0.000 0.958 20 E CA -1.190 54.698 56.400 -0.854 0.000 0.779 20 E CB 1.747 31.060 29.700 -0.645 0.000 1.278 20 E HN 0.391 nan 8.360 nan 0.000 0.456 21 E N 1.055 120.921 120.200 -0.558 0.000 2.373 21 E HA 0.096 4.445 4.350 -0.000 0.000 0.263 21 E C 0.308 176.835 176.600 -0.122 0.000 1.073 21 E CA -0.207 56.037 56.400 -0.261 0.000 0.894 21 E CB 0.990 30.542 29.700 -0.246 0.000 1.008 21 E HN 0.481 nan 8.360 nan 0.000 0.420 22 K N 0.846 121.230 120.400 -0.027 0.000 2.283 22 K HA -0.131 4.189 4.320 -0.000 0.000 0.202 22 K C 0.758 177.394 176.600 0.060 0.000 1.048 22 K CA 1.160 57.453 56.287 0.009 0.000 0.948 22 K CB 0.140 32.652 32.500 0.021 0.000 0.742 22 K HN 0.394 nan 8.250 nan 0.000 0.458 23 D N -0.191 120.267 120.400 0.097 0.000 2.395 23 D HA -0.069 4.570 4.640 -0.000 0.000 0.226 23 D C 1.188 177.643 176.300 0.259 0.000 1.146 23 D CA -0.378 53.719 54.000 0.162 0.000 0.830 23 D CB -0.340 40.555 40.800 0.159 0.000 0.958 23 D HN 0.025 nan 8.370 nan 0.000 0.501 24 F N 2.024 121.995 119.950 0.033 0.000 2.065 24 F HA -0.243 4.284 4.527 -0.001 0.000 0.298 24 F C 1.586 177.554 175.800 0.281 0.000 1.112 24 F CA 1.897 59.937 58.000 0.066 0.000 1.212 24 F CB 0.044 38.951 39.000 -0.155 0.000 0.975 24 F HN -0.113 nan 8.300 nan 0.000 0.476 25 D N -0.135 120.565 120.400 0.500 0.000 2.117 25 D HA -0.203 4.437 4.640 -0.000 0.000 0.198 25 D C 2.187 178.643 176.300 0.260 0.000 0.982 25 D CA 1.439 55.683 54.000 0.407 0.000 0.828 25 D CB -0.490 40.484 40.800 0.290 0.000 0.967 25 D HN 0.543 nan 8.370 nan 0.000 0.464 26 E N 0.177 120.493 120.200 0.193 0.000 2.058 26 E HA -0.208 4.141 4.350 -0.000 0.000 0.194 26 E C 2.120 178.760 176.600 0.067 0.000 0.997 26 E CA 0.674 57.146 56.400 0.120 0.000 0.801 26 E CB -0.247 29.518 29.700 0.108 0.000 0.746 26 E HN 0.167 nan 8.360 nan 0.000 0.450 27 F N 0.033 119.932 119.950 -0.085 0.000 2.091 27 F HA -0.235 4.292 4.527 -0.001 0.000 0.299 27 F C 1.689 177.260 175.800 -0.382 0.000 1.103 27 F CA 2.128 59.949 58.000 -0.298 0.000 1.228 27 F CB -0.588 38.136 39.000 -0.459 0.000 0.984 27 F HN 0.120 nan 8.300 nan 0.000 0.477 28 W N 0.754 121.998 121.300 -0.092 0.000 2.418 28 W HA -0.045 4.615 4.660 -0.001 0.000 0.292 28 W C 2.470 178.941 176.519 -0.080 0.000 1.213 28 W CA 1.180 58.455 57.345 -0.116 0.000 1.283 28 W CB -0.511 28.975 29.460 0.044 0.000 1.119 28 W HN 0.027 nan 8.180 nan 0.000 0.542 29 E N 0.453 120.747 120.200 0.155 0.000 2.038 29 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 29 E C 1.886 178.494 176.600 0.014 0.000 1.000 29 E CA 1.643 58.100 56.400 0.095 0.000 0.803 29 E CB -0.295 29.457 29.700 0.085 0.000 0.750 29 E HN 0.360 nan 8.360 nan 0.000 0.448 30 E N -0.094 120.069 120.200 -0.063 0.000 2.085 30 E HA -0.173 4.176 4.350 -0.000 0.000 0.194 30 E C 2.189 178.705 176.600 -0.141 0.000 0.994 30 E CA 1.579 57.915 56.400 -0.107 0.000 0.801 30 E CB -0.044 29.563 29.700 -0.155 0.000 0.743 30 E HN 0.237 nan 8.360 nan 0.000 0.453 31 T N 1.669 116.071 114.554 -0.252 0.000 2.652 31 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 31 T C 2.009 176.704 174.700 -0.007 0.000 1.039 31 T CA 0.967 62.947 62.100 -0.200 0.000 1.153 31 T CB -0.251 68.396 68.868 -0.368 0.000 0.863 31 T HN 0.097 nan 8.240 nan 0.000 0.428 32 L N 0.685 121.950 121.223 0.070 0.000 2.056 32 L HA -0.049 4.290 4.340 -0.000 0.000 0.207 32 L C 3.127 180.029 176.870 0.053 0.000 1.078 32 L CA 1.177 56.078 54.840 0.103 0.000 0.749 32 L CB -0.787 41.353 42.059 0.136 0.000 0.901 32 L HN 0.254 nan 8.230 nan 0.000 0.433 33 A N 0.168 123.004 122.820 0.027 0.000 1.883 33 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 33 A C 2.152 179.735 177.584 -0.001 0.000 1.186 33 A CA 1.862 53.905 52.037 0.010 0.000 0.624 33 A CB -0.521 18.478 19.000 -0.002 0.000 0.822 33 A HN 0.442 nan 8.150 nan 0.000 0.444 34 E N -0.296 119.894 120.200 -0.017 0.000 2.085 34 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 34 E C 2.266 178.903 176.600 0.060 0.000 0.994 34 E CA 1.483 57.875 56.400 -0.014 0.000 0.801 34 E CB -0.143 29.527 29.700 -0.050 0.000 0.743 34 E HN 0.572 nan 8.360 nan 0.000 0.453 35 S N 0.484 116.207 115.700 0.039 0.000 2.428 35 S HA -0.093 4.376 4.470 -0.000 0.000 0.230 35 S C 1.587 176.287 174.600 0.165 0.000 1.014 35 S CA 0.606 58.855 58.200 0.080 0.000 0.957 35 S CB -0.044 63.144 63.200 -0.019 0.000 0.784 35 S HN 0.242 nan 8.310 nan 0.000 0.499 36 E N 1.096 121.354 120.200 0.097 0.000 2.338 36 E HA -0.054 4.296 4.350 -0.000 0.000 0.197 36 E C 1.625 178.254 176.600 0.049 0.000 1.007 36 E CA 0.602 57.047 56.400 0.076 0.000 0.849 36 E CB 0.020 29.747 29.700 0.044 0.000 0.774 36 E HN 0.403 nan 8.360 nan 0.000 0.506 37 K N 0.078 120.481 120.400 0.006 0.000 2.439 37 K HA -0.022 4.298 4.320 -0.000 0.000 0.197 37 K C -0.130 176.314 176.600 -0.261 0.000 1.041 37 K CA 0.401 56.594 56.287 -0.156 0.000 0.970 37 K CB 0.117 32.453 32.500 -0.274 0.000 0.773 37 K HN 0.010 nan 8.250 nan 0.000 0.479 38 F N 1.772 121.688 119.950 -0.058 0.000 2.422 38 F HA 0.257 4.784 4.527 -0.000 0.000 0.333 38 F C -1.905 173.877 175.800 -0.031 0.000 1.095 38 F CA -3.392 54.575 58.000 -0.055 0.000 1.038 38 F CB 0.356 39.309 39.000 -0.080 0.000 1.156 38 F HN -0.146 nan 8.300 nan 0.000 0.483 39 P HA 0.034 nan 4.420 nan 0.000 0.271 39 P C 0.755 178.116 177.300 0.102 0.000 1.216 39 P CA -0.257 62.898 63.100 0.093 0.000 0.771 39 P CB 1.194 32.931 31.700 0.061 0.000 0.864 40 L N 3.038 124.319 121.223 0.096 0.000 2.043 40 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 40 L C 0.670 177.607 176.870 0.111 0.000 1.075 40 L CA 1.942 56.852 54.840 0.117 0.000 0.752 40 L CB -1.384 40.737 42.059 0.103 0.000 0.891 40 L HN 0.561 nan 8.230 nan 0.000 0.432 41 D N -0.626 119.824 120.400 0.084 0.000 2.740 41 D HA -0.141 4.499 4.640 -0.000 0.000 0.231 41 D C -2.175 174.165 176.300 0.066 0.000 1.194 41 D CA 0.517 54.557 54.000 0.066 0.000 0.673 41 D CB -0.512 40.315 40.800 0.045 0.000 0.995 41 D HN 0.325 nan 8.370 nan 0.000 0.411 42 P HA 0.197 nan 4.420 nan 0.000 0.276 42 P C -0.518 176.743 177.300 -0.064 0.000 1.230 42 P CA -0.402 62.708 63.100 0.017 0.000 0.776 42 P CB 1.424 33.174 31.700 0.083 0.000 0.888 43 V N 4.528 124.308 119.914 -0.225 0.000 2.531 43 V HA 0.395 4.515 4.120 -0.000 0.000 0.301 43 V C -0.439 175.447 176.094 -0.347 0.000 1.034 43 V CA -0.360 61.854 62.300 -0.142 0.000 0.865 43 V CB 1.154 32.952 31.823 -0.041 0.000 0.995 43 V HN 0.336 nan 8.190 nan 0.000 0.424 44 F N 2.639 122.671 119.950 0.136 0.000 2.427 44 F HA 0.570 5.097 4.527 -0.001 0.000 0.348 44 F C 0.255 176.224 175.800 0.282 0.000 1.125 44 F CA -0.477 57.620 58.000 0.161 0.000 0.989 44 F CB 1.708 40.726 39.000 0.030 0.000 1.165 44 F HN 0.453 nan 8.300 nan 0.000 0.442 45 E N 2.868 123.344 120.200 0.461 0.000 2.182 45 E HA 0.384 4.734 4.350 -0.000 0.000 0.258 45 E C -0.562 176.249 176.600 0.351 0.000 0.879 45 E CA -1.143 55.472 56.400 0.360 0.000 0.754 45 E CB 0.931 30.753 29.700 0.203 0.000 1.162 45 E HN 0.451 nan 8.360 nan 0.000 0.419 46 R N 4.140 124.805 120.500 0.275 0.000 2.522 46 R HA 0.123 4.462 4.340 -0.000 0.000 0.284 46 R C -0.478 175.798 176.300 -0.040 0.000 1.032 46 R CA 0.684 56.718 56.100 -0.111 0.000 1.049 46 R CB 0.322 30.561 30.300 -0.102 0.000 0.956 46 R HN 0.525 nan 8.270 nan 0.000 0.422 47 M N 2.347 121.889 119.600 -0.096 0.000 2.537 47 M HA 0.327 4.807 4.480 -0.000 0.000 0.324 47 M C -0.092 176.168 176.300 -0.068 0.000 1.187 47 M CA -1.060 54.222 55.300 -0.029 0.000 0.993 47 M CB 1.670 34.271 32.600 0.002 0.000 1.666 47 M HN 0.459 nan 8.290 nan 0.000 0.461 48 E N 1.367 121.539 120.200 -0.047 0.000 2.316 48 E HA 0.331 4.681 4.350 -0.000 0.000 0.275 48 E C -1.084 175.449 176.600 -0.112 0.000 1.029 48 E CA 0.218 56.567 56.400 -0.085 0.000 0.871 48 E CB 0.851 30.506 29.700 -0.075 0.000 1.022 48 E HN 0.613 nan 8.360 nan 0.000 0.418 49 S N 2.535 118.137 115.700 -0.163 0.000 2.570 49 S HA 0.283 4.753 4.470 -0.000 0.000 0.270 49 S C -0.512 173.951 174.600 -0.228 0.000 1.149 49 S CA -0.637 57.474 58.200 -0.149 0.000 0.837 49 S CB 0.614 63.762 63.200 -0.087 0.000 1.124 49 S HN 0.685 nan 8.310 nan 0.000 0.465 50 H N 1.602 120.649 119.070 -0.038 0.000 2.548 50 H HA 0.389 4.945 4.556 -0.000 0.000 0.268 50 H C 0.208 175.510 175.328 -0.044 0.000 0.975 50 H CA 0.164 56.185 56.048 -0.044 0.000 1.195 50 H CB 0.032 29.758 29.762 -0.060 0.000 1.397 50 H HN 0.270 nan 8.280 nan 0.000 0.572 51 L N 1.507 122.757 121.223 0.045 0.000 2.540 51 L HA -0.086 4.254 4.340 -0.000 0.000 0.276 51 L C 1.018 177.892 176.870 0.005 0.000 1.212 51 L CA 0.329 55.180 54.840 0.020 0.000 0.893 51 L CB 0.651 42.715 42.059 0.009 0.000 1.138 51 L HN 0.271 nan 8.230 nan 0.000 0.491 52 K N 0.847 121.253 120.400 0.010 0.000 2.399 52 K HA 0.066 4.386 4.320 -0.000 0.000 0.196 52 K C 1.591 178.197 176.600 0.009 0.000 1.117 52 K CA 0.845 57.135 56.287 0.006 0.000 0.965 52 K CB 0.554 33.058 32.500 0.007 0.000 0.983 52 K HN 0.757 nan 8.250 nan 0.000 0.531 53 T N -1.676 112.887 114.554 0.014 0.000 3.086 53 T HA 0.231 4.580 4.350 -0.000 0.000 0.250 53 T C 0.632 175.352 174.700 0.034 0.000 1.074 53 T CA -0.193 61.920 62.100 0.021 0.000 0.988 53 T CB 0.232 69.111 68.868 0.018 0.000 0.988 53 T HN -0.234 nan 8.240 nan 0.000 0.530 54 V N 1.048 120.982 119.914 0.033 0.000 2.925 54 V HA 0.436 4.556 4.120 -0.000 0.000 0.311 54 V C -1.059 175.049 176.094 0.024 0.000 1.104 54 V CA -1.140 61.189 62.300 0.048 0.000 0.954 54 V CB 2.509 34.368 31.823 0.061 0.000 1.022 54 V HN 0.335 nan 8.190 nan 0.000 0.427 55 E N 2.410 122.633 120.200 0.037 0.000 2.174 55 E HA 0.683 5.033 4.350 -0.000 0.000 0.282 55 E C -0.390 176.168 176.600 -0.071 0.000 0.992 55 E CA -0.355 56.021 56.400 -0.040 0.000 0.803 55 E CB 1.817 31.516 29.700 -0.001 0.000 1.090 55 E HN 0.821 nan 8.360 nan 0.000 0.396 56 A N 3.607 126.318 122.820 -0.182 0.000 2.317 56 A HA 0.574 4.894 4.320 -0.000 0.000 0.327 56 A C -1.432 175.997 177.584 -0.259 0.000 1.178 56 A CA -0.458 51.512 52.037 -0.112 0.000 0.817 56 A CB 0.357 19.293 19.000 -0.106 0.000 1.189 56 A HN 0.566 nan 8.150 nan 0.000 0.489 57 Y N 0.578 120.969 120.300 0.151 0.000 2.409 57 Y HA 0.334 4.884 4.550 -0.000 0.000 0.343 57 Y C 0.112 176.204 175.900 0.321 0.000 0.973 57 Y CA -0.885 57.345 58.100 0.217 0.000 1.064 57 Y CB 1.670 40.276 38.460 0.244 0.000 1.207 57 Y HN 0.677 nan 8.280 nan 0.000 0.452 58 D N 2.378 123.038 120.400 0.434 0.000 2.343 58 D HA 0.247 4.887 4.640 -0.000 0.000 0.255 58 D C -0.918 175.431 176.300 0.083 0.000 1.187 58 D CA 0.323 54.491 54.000 0.280 0.000 0.875 58 D CB 1.034 41.962 40.800 0.212 0.000 1.136 58 D HN 0.271 nan 8.370 nan 0.000 0.469 59 V N 3.606 123.445 119.914 -0.124 0.000 2.547 59 V HA 0.492 4.612 4.120 -0.000 0.000 0.299 59 V C 0.282 176.258 176.094 -0.198 0.000 1.040 59 V CA -0.508 61.645 62.300 -0.246 0.000 0.913 59 V CB 2.086 33.665 31.823 -0.407 0.000 0.992 59 V HN 0.615 nan 8.190 nan 0.000 0.449 60 T N 5.123 119.588 114.554 -0.148 0.000 2.921 60 T HA 0.768 5.118 4.350 -0.000 0.000 0.297 60 T C -0.848 173.863 174.700 0.018 0.000 1.013 60 T CA -0.354 61.687 62.100 -0.099 0.000 0.990 60 T CB 1.306 70.106 68.868 -0.113 0.000 1.023 60 T HN 0.608 nan 8.240 nan 0.000 0.447 61 F N -0.935 118.960 119.950 -0.092 0.000 2.662 61 F HA 0.837 5.364 4.527 -0.001 0.000 0.312 61 F C -0.774 175.000 175.800 -0.044 0.000 1.113 61 F CA -1.265 56.703 58.000 -0.053 0.000 0.951 61 F CB 1.022 40.023 39.000 0.001 0.000 1.344 61 F HN 0.344 nan 8.300 nan 0.000 0.462 62 S N 0.928 116.632 115.700 0.007 0.000 2.452 62 S HA 0.632 5.102 4.470 -0.000 0.000 0.284 62 S C 0.361 174.954 174.600 -0.011 0.000 1.171 62 S CA -0.100 58.026 58.200 -0.123 0.000 1.064 62 S CB 0.979 64.151 63.200 -0.046 0.000 0.967 62 S HN 1.097 nan 8.310 nan 0.000 0.484 63 G N 1.251 109.950 108.800 -0.168 0.000 3.434 63 G HA2 0.251 4.211 3.960 -0.000 0.000 0.192 63 G HA3 0.251 4.211 3.960 -0.000 0.000 0.192 63 G C -0.498 174.410 174.900 0.013 0.000 1.704 63 G CA -0.420 44.698 45.100 0.030 0.000 0.936 63 G HN 0.615 nan 8.290 nan 0.000 0.623 64 Y N 2.152 122.396 120.300 -0.093 0.000 2.729 64 Y HA 0.172 4.722 4.550 -0.000 0.000 0.331 64 Y C 1.348 177.083 175.900 -0.275 0.000 1.208 64 Y CA 0.459 58.489 58.100 -0.117 0.000 1.521 64 Y CB 0.055 38.462 38.460 -0.089 0.000 1.233 64 Y HN 0.496 nan 8.280 nan 0.000 0.539 65 R N 4.046 124.088 120.500 -0.763 0.000 3.405 65 R HA -0.247 4.093 4.340 -0.000 0.000 0.258 65 R C 1.080 176.522 176.300 -1.431 0.000 1.030 65 R CA 0.809 56.289 56.100 -1.033 0.000 0.691 65 R CB -2.126 27.617 30.300 -0.929 0.000 1.093 65 R HN 1.307 nan 8.270 nan 0.000 0.448 66 G N -0.535 107.600 108.800 -1.108 0.000 2.184 66 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.264 66 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.264 66 G C 0.119 174.687 174.900 -0.554 0.000 0.975 66 G CA 0.653 45.251 45.100 -0.837 0.000 0.642 66 G HN 0.519 nan 8.290 nan 0.000 0.536 67 Q N 0.362 119.825 119.800 -0.562 0.000 2.332 67 Q HA 0.435 4.775 4.340 -0.000 0.000 0.263 67 Q C 0.424 176.175 176.000 -0.415 0.000 0.979 67 Q CA -0.236 55.201 55.803 -0.611 0.000 0.885 67 Q CB 0.581 28.900 28.738 -0.699 0.000 1.218 67 Q HN 0.172 nan 8.270 nan 0.000 0.405 68 R N 2.609 122.904 120.500 -0.342 0.000 2.216 68 R HA 0.326 4.665 4.340 -0.000 0.000 0.332 68 R C -0.431 175.703 176.300 -0.276 0.000 1.056 68 R CA -0.291 55.640 56.100 -0.281 0.000 0.901 68 R CB 0.310 30.504 30.300 -0.177 0.000 1.039 68 R HN 0.520 nan 8.270 nan 0.000 0.456 69 I N 3.280 123.530 120.570 -0.533 0.000 2.412 69 I HA 0.307 4.477 4.170 -0.000 0.000 0.296 69 I C 0.654 176.512 176.117 -0.431 0.000 0.987 69 I CA -1.006 59.969 61.300 -0.542 0.000 1.180 69 I CB 1.341 38.822 38.000 -0.864 0.000 1.340 69 I HN 0.137 nan 8.210 nan 0.000 0.455 70 K N 3.277 123.508 120.400 -0.281 0.000 2.090 70 K HA 0.803 5.123 4.320 -0.000 0.000 0.250 70 K C 0.265 176.686 176.600 -0.298 0.000 1.004 70 K CA -0.437 55.670 56.287 -0.300 0.000 0.919 70 K CB 1.721 34.006 32.500 -0.358 0.000 1.045 70 K HN 0.931 nan 8.250 nan 0.000 0.471 71 G N -0.205 108.301 108.800 -0.489 0.000 2.550 71 G HA2 0.528 4.488 3.960 -0.000 0.000 0.293 71 G HA3 0.528 4.488 3.960 -0.000 0.000 0.293 71 G C -1.979 172.440 174.900 -0.801 0.000 1.402 71 G CA -0.911 43.812 45.100 -0.628 0.000 0.784 71 G HN 0.460 nan 8.290 nan 0.000 0.482 72 W N -0.809 120.269 121.300 -0.369 0.000 2.761 72 W HA 0.707 5.366 4.660 -0.001 0.000 0.340 72 W C -0.651 175.669 176.519 -0.332 0.000 1.072 72 W CA -0.951 56.252 57.345 -0.237 0.000 1.215 72 W CB 2.506 31.900 29.460 -0.110 0.000 1.420 72 W HN 0.440 nan 8.180 nan 0.000 0.519 73 L N 3.435 124.752 121.223 0.157 0.000 2.349 73 L HA 0.597 4.937 4.340 -0.000 0.000 0.278 73 L C -1.264 175.727 176.870 0.202 0.000 0.996 73 L CA -0.475 54.413 54.840 0.080 0.000 0.825 73 L CB 0.877 42.933 42.059 -0.004 0.000 1.243 73 L HN 0.352 nan 8.230 nan 0.000 0.412 74 L N 6.143 127.455 121.223 0.149 0.000 2.298 74 L HA 0.575 4.915 4.340 -0.000 0.000 0.284 74 L C -0.917 176.042 176.870 0.147 0.000 1.013 74 L CA -0.829 54.109 54.840 0.163 0.000 0.824 74 L CB 1.812 43.979 42.059 0.180 0.000 1.221 74 L HN 0.285 nan 8.230 nan 0.000 0.418 75 V N 5.181 125.194 119.914 0.164 0.000 2.334 75 V HA 0.339 4.459 4.120 -0.000 0.000 0.281 75 V C -1.966 174.214 176.094 0.142 0.000 1.016 75 V CA -1.702 60.697 62.300 0.164 0.000 0.832 75 V CB 1.646 33.619 31.823 0.249 0.000 0.999 75 V HN 0.558 nan 8.190 nan 0.000 0.439 76 P HA 0.143 nan 4.420 nan 0.000 0.271 76 P C -0.628 176.723 177.300 0.085 0.000 1.216 76 P CA -0.368 62.791 63.100 0.099 0.000 0.776 76 P CB 0.714 32.472 31.700 0.097 0.000 0.881 77 K N 3.605 124.045 120.400 0.066 0.000 2.167 77 K HA 0.291 4.610 4.320 -0.000 0.000 0.275 77 K C -0.048 176.577 176.600 0.042 0.000 1.103 77 K CA 0.038 56.358 56.287 0.055 0.000 0.963 77 K CB -0.383 32.142 32.500 0.041 0.000 1.243 77 K HN 0.454 nan 8.250 nan 0.000 0.407 78 L N 0.699 121.948 121.223 0.043 0.000 2.371 78 L HA 0.168 4.508 4.340 -0.000 0.000 0.262 78 L C 1.169 178.053 176.870 0.022 0.000 1.006 78 L CA -0.681 54.175 54.840 0.027 0.000 0.818 78 L CB 2.190 44.263 42.059 0.023 0.000 1.354 78 L HN 0.262 nan 8.230 nan 0.000 0.415 79 E N -0.729 119.479 120.200 0.012 0.000 2.371 79 E HA -0.057 4.293 4.350 -0.000 0.000 0.194 79 E C 0.387 176.987 176.600 0.000 0.000 1.012 79 E CA 0.043 56.447 56.400 0.008 0.000 0.860 79 E CB 0.164 29.866 29.700 0.004 0.000 0.811 79 E HN 0.572 nan 8.360 nan 0.000 0.502 80 E N 0.543 120.741 120.200 -0.004 0.000 2.608 80 E HA -0.114 4.236 4.350 -0.000 0.000 0.259 80 E C 0.780 177.372 176.600 -0.014 0.000 0.951 80 E CA 0.267 56.658 56.400 -0.015 0.000 0.945 80 E CB 0.640 30.325 29.700 -0.025 0.000 0.916 80 E HN 0.090 nan 8.360 nan 0.000 0.477 81 E N 3.162 123.348 120.200 -0.023 0.000 2.299 81 E HA -0.010 4.340 4.350 -0.000 0.000 0.193 81 E C -0.337 176.239 176.600 -0.040 0.000 0.998 81 E CA 0.730 57.112 56.400 -0.029 0.000 0.851 81 E CB 0.358 30.037 29.700 -0.036 0.000 0.795 81 E HN 0.267 nan 8.360 nan 0.000 0.492 82 K N 0.325 120.699 120.400 -0.043 0.000 2.376 82 K HA 0.504 4.823 4.320 -0.000 0.000 0.257 82 K C -0.637 175.930 176.600 -0.054 0.000 0.939 82 K CA -0.325 55.931 56.287 -0.051 0.000 0.809 82 K CB 1.874 34.334 32.500 -0.066 0.000 1.121 82 K HN 0.107 nan 8.250 nan 0.000 0.425 83 L N 4.158 125.358 121.223 -0.039 0.000 2.333 83 L HA 0.530 4.870 4.340 -0.000 0.000 0.269 83 L C -2.077 174.738 176.870 -0.091 0.000 1.010 83 L CA -2.192 52.611 54.840 -0.061 0.000 0.818 83 L CB 2.277 44.333 42.059 -0.005 0.000 1.306 83 L HN 0.338 nan 8.230 nan 0.000 0.430 84 P HA 0.064 nan 4.420 nan 0.000 0.274 84 P C -1.169 176.153 177.300 0.036 0.000 1.246 84 P CA -0.420 62.576 63.100 -0.173 0.000 0.795 84 P CB 1.528 32.992 31.700 -0.393 0.000 1.006 85 C N 2.020 121.400 119.300 0.133 0.000 2.535 85 C HA 0.531 4.990 4.460 -0.000 0.000 0.319 85 C C -0.818 174.212 174.990 0.068 0.000 1.171 85 C CA -0.354 58.741 59.018 0.129 0.000 1.394 85 C CB 0.761 28.525 27.740 0.040 0.000 1.990 85 C HN 0.347 nan 8.230 nan 0.000 0.466 86 V N 6.465 126.358 119.914 -0.035 0.000 2.370 86 V HA 0.405 4.525 4.120 -0.000 0.000 0.283 86 V C -0.046 175.934 176.094 -0.189 0.000 1.023 86 V CA -0.400 61.728 62.300 -0.287 0.000 0.857 86 V CB 1.583 32.908 31.823 -0.830 0.000 0.985 86 V HN 0.732 nan 8.190 nan 0.000 0.443 87 V N 5.054 124.826 119.914 -0.237 0.000 2.368 87 V HA 0.327 4.447 4.120 -0.000 0.000 0.266 87 V C 0.043 175.821 176.094 -0.526 0.000 1.045 87 V CA -0.360 61.749 62.300 -0.318 0.000 0.899 87 V CB 1.232 32.824 31.823 -0.386 0.000 1.006 87 V HN 0.939 nan 8.190 nan 0.000 0.470 88 Q N 4.779 124.310 119.800 -0.448 0.000 2.325 88 Q HA 0.480 4.820 4.340 -0.000 0.000 0.262 88 Q C -1.529 174.193 176.000 -0.465 0.000 0.968 88 Q CA -0.255 55.324 55.803 -0.373 0.000 0.877 88 Q CB 1.077 29.702 28.738 -0.187 0.000 1.253 88 Q HN 0.618 nan 8.270 nan 0.000 0.448 89 Y N 2.980 123.289 120.300 0.015 0.000 2.419 89 Y HA 0.566 5.116 4.550 -0.001 0.000 0.328 89 Y C -0.002 175.974 175.900 0.126 0.000 1.162 89 Y CA -1.004 57.127 58.100 0.052 0.000 1.174 89 Y CB 1.142 39.647 38.460 0.075 0.000 1.228 89 Y HN 0.477 nan 8.280 nan 0.000 0.473 90 I N 1.206 121.974 120.570 0.330 0.000 2.562 90 I HA 0.552 4.722 4.170 -0.000 0.000 0.301 90 I C 0.743 177.118 176.117 0.430 0.000 1.003 90 I CA -1.043 60.488 61.300 0.384 0.000 1.127 90 I CB 1.667 39.842 38.000 0.290 0.000 1.304 90 I HN 0.753 nan 8.210 nan 0.000 0.446 91 G N 2.618 111.761 108.800 0.571 0.000 2.606 91 G HA2 0.115 4.075 3.960 -0.000 0.000 0.252 91 G HA3 0.115 4.075 3.960 -0.000 0.000 0.252 91 G C -0.826 174.423 174.900 0.582 0.000 1.206 91 G CA -0.159 45.264 45.100 0.538 0.000 0.861 91 G HN 0.523 nan 8.290 nan 0.000 0.561 92 Y N 0.741 121.242 120.300 0.336 0.000 2.811 92 Y HA -0.079 4.471 4.550 -0.001 0.000 0.334 92 Y C 1.433 177.554 175.900 0.368 0.000 1.247 92 Y CA 1.465 59.728 58.100 0.271 0.000 1.526 92 Y CB 0.360 38.892 38.460 0.121 0.000 1.284 92 Y HN 0.710 nan 8.280 nan 0.000 0.586 93 N N 1.426 120.065 118.700 -0.101 0.000 2.828 93 N HA -0.172 4.568 4.740 -0.000 0.000 0.248 93 N C -0.205 175.223 175.510 -0.137 0.000 1.044 93 N CA 1.131 54.162 53.050 -0.032 0.000 0.851 93 N CB -1.267 37.368 38.487 0.247 0.000 1.136 93 N HN 0.851 nan 8.380 nan 0.000 0.572 94 G N -1.814 106.863 108.800 -0.204 0.000 2.521 94 G HA2 0.785 4.745 3.960 -0.000 0.000 0.323 94 G HA3 0.785 4.745 3.960 -0.000 0.000 0.323 94 G C 0.367 175.052 174.900 -0.357 0.000 1.211 94 G CA 0.140 44.820 45.100 -0.701 0.000 0.979 94 G HN 0.381 nan 8.290 nan 0.000 0.490 95 G N -1.566 107.028 108.800 -0.342 0.000 2.782 95 G HA2 0.455 4.414 3.960 -0.000 0.000 0.304 95 G HA3 0.455 4.414 3.960 -0.000 0.000 0.304 95 G C 0.676 175.568 174.900 -0.013 0.000 1.315 95 G CA -0.129 44.875 45.100 -0.160 0.000 0.791 95 G HN 0.733 nan 8.290 nan 0.000 0.519 96 R N -0.530 119.964 120.500 -0.009 0.000 2.280 96 R HA 0.333 4.672 4.340 -0.000 0.000 0.207 96 R C 1.463 178.116 176.300 0.589 0.000 1.043 96 R CA 1.060 57.255 56.100 0.160 0.000 1.006 96 R CB -0.600 29.531 30.300 -0.281 0.000 0.885 96 R HN 1.595 nan 8.270 nan 0.000 0.467 97 G N 0.944 109.898 108.800 0.256 0.000 2.596 97 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.295 97 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.295 97 G C -0.320 174.685 174.900 0.176 0.000 1.240 97 G CA 0.471 45.646 45.100 0.125 0.000 0.985 97 G HN 0.257 nan 8.290 nan 0.000 0.555 98 F N 1.250 121.229 119.950 0.049 0.000 2.483 98 F HA 0.545 5.071 4.527 -0.000 0.000 0.329 98 F C -0.936 174.517 175.800 -0.579 0.000 1.064 98 F CA -1.502 56.310 58.000 -0.313 0.000 0.986 98 F CB 1.734 40.384 39.000 -0.583 0.000 1.218 98 F HN 0.144 nan 8.300 nan 0.000 0.484 99 P HA -0.217 nan 4.420 nan 0.000 0.216 99 P C 1.298 178.525 177.300 -0.121 0.000 1.150 99 P CA 1.765 64.502 63.100 -0.605 0.000 0.843 99 P CB -0.315 31.017 31.700 -0.614 0.000 0.787 100 H N -1.821 117.208 119.070 -0.069 0.000 2.563 100 H HA 0.041 4.597 4.556 -0.000 0.000 0.272 100 H C 0.434 175.713 175.328 -0.081 0.000 1.005 100 H CA 0.576 56.593 56.048 -0.052 0.000 1.171 100 H CB -0.603 29.105 29.762 -0.091 0.000 1.351 100 H HN 0.143 nan 8.280 nan 0.000 0.602 101 D N 0.327 120.511 120.400 -0.360 0.000 2.349 101 D HA -0.050 4.590 4.640 -0.000 0.000 0.224 101 D C -0.158 175.687 176.300 -0.759 0.000 1.029 101 D CA 0.398 54.055 54.000 -0.573 0.000 0.879 101 D CB -0.114 40.191 40.800 -0.825 0.000 0.906 101 D HN 0.616 nan 8.370 nan 0.000 0.528 102 W N 0.648 122.008 121.300 0.101 0.000 1.433 102 W HA 0.343 5.003 4.660 -0.000 0.000 0.307 102 W C 0.996 177.615 176.519 0.165 0.000 0.846 102 W CA -0.376 57.066 57.345 0.161 0.000 2.535 102 W CB -0.299 29.271 29.460 0.184 0.000 1.570 102 W HN -0.210 nan 8.180 nan 0.000 0.544 103 L N 0.185 121.551 121.223 0.238 0.000 2.492 103 L HA -0.008 4.332 4.340 -0.000 0.000 0.223 103 L C 2.266 179.232 176.870 0.159 0.000 1.132 103 L CA 0.566 55.515 54.840 0.181 0.000 0.850 103 L CB -0.373 41.749 42.059 0.105 0.000 0.966 103 L HN 0.181 nan 8.230 nan 0.000 0.454 104 F N 0.481 120.447 119.950 0.026 0.000 2.026 104 F HA -0.243 4.283 4.527 -0.001 0.000 0.296 104 F C 2.035 177.750 175.800 -0.143 0.000 1.133 104 F CA 1.805 59.712 58.000 -0.154 0.000 1.188 104 F CB -0.406 38.369 39.000 -0.375 0.000 0.968 104 F HN -0.032 nan 8.300 nan 0.000 0.476 105 W N 0.584 122.014 121.300 0.217 0.000 2.355 105 W HA -0.105 4.555 4.660 -0.000 0.000 0.309 105 W C -0.332 176.256 176.519 0.114 0.000 1.206 105 W CA 1.066 58.473 57.345 0.102 0.000 1.284 105 W CB -2.106 27.455 29.460 0.168 0.000 1.145 105 W HN 0.057 nan 8.180 nan 0.000 0.502 106 P HA -0.215 nan 4.420 nan 0.000 0.216 106 P C 1.502 178.879 177.300 0.127 0.000 1.154 106 P CA 2.506 65.744 63.100 0.231 0.000 0.865 106 P CB -0.254 31.561 31.700 0.191 0.000 0.789 107 S N -1.448 114.268 115.700 0.027 0.000 2.419 107 S HA -0.056 4.413 4.470 -0.000 0.000 0.233 107 S C 1.517 176.070 174.600 -0.078 0.000 1.016 107 S CA 1.025 59.194 58.200 -0.052 0.000 0.974 107 S CB -0.630 62.501 63.200 -0.116 0.000 0.786 107 S HN 0.108 nan 8.310 nan 0.000 0.492 108 M N 0.274 119.823 119.600 -0.085 0.000 2.505 108 M HA 0.239 4.718 4.480 -0.000 0.000 0.230 108 M C 1.458 177.914 176.300 0.259 0.000 1.153 108 M CA 0.274 55.593 55.300 0.033 0.000 0.997 108 M CB -0.910 31.654 32.600 -0.059 0.000 1.606 108 M HN 0.424 nan 8.290 nan 0.000 0.481 109 G N 0.542 109.460 108.800 0.197 0.000 2.136 109 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.242 109 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.242 109 G C -0.506 174.446 174.900 0.085 0.000 0.989 109 G CA -0.224 44.942 45.100 0.110 0.000 0.682 109 G HN 0.454 nan 8.290 nan 0.000 0.522 110 Y N -0.283 120.123 120.300 0.176 0.000 2.377 110 Y HA 0.654 5.203 4.550 -0.000 0.000 0.339 110 Y C 1.247 177.240 175.900 0.154 0.000 1.011 110 Y CA -1.319 56.884 58.100 0.172 0.000 1.093 110 Y CB 0.998 39.602 38.460 0.240 0.000 1.201 110 Y HN 0.154 nan 8.280 nan 0.000 0.455 111 I N 2.624 123.334 120.570 0.234 0.000 2.752 111 I HA -0.064 4.106 4.170 -0.000 0.000 0.287 111 I C -0.059 176.173 176.117 0.191 0.000 1.188 111 I CA 0.481 61.881 61.300 0.167 0.000 1.427 111 I CB 0.261 38.312 38.000 0.085 0.000 1.365 111 I HN 0.555 nan 8.210 nan 0.000 0.585 112 C N 7.614 127.018 119.300 0.174 0.000 2.340 112 C HA 0.452 4.912 4.460 -0.000 0.000 0.323 112 C C -0.487 174.576 174.990 0.122 0.000 1.260 112 C CA -0.695 58.424 59.018 0.170 0.000 1.464 112 C CB 0.184 28.088 27.740 0.273 0.000 2.156 112 C HN 0.610 nan 8.230 nan 0.000 0.476 113 F N 6.693 126.601 119.950 -0.070 0.000 2.332 113 F HA 0.593 5.120 4.527 -0.000 0.000 0.368 113 F C -0.253 175.423 175.800 -0.207 0.000 1.110 113 F CA -0.501 57.435 58.000 -0.107 0.000 1.087 113 F CB 1.098 40.017 39.000 -0.134 0.000 1.235 113 F HN 0.388 nan 8.300 nan 0.000 0.470 114 V N 8.026 127.774 119.914 -0.276 0.000 2.364 114 V HA 0.225 4.344 4.120 -0.000 0.000 0.272 114 V C 0.274 176.163 176.094 -0.342 0.000 1.036 114 V CA -0.553 61.492 62.300 -0.425 0.000 0.880 114 V CB 1.169 32.550 31.823 -0.737 0.000 0.991 114 V HN 0.810 nan 8.190 nan 0.000 0.460 115 M N 4.245 123.771 119.600 -0.123 0.000 2.108 115 M HA 0.364 4.843 4.480 -0.000 0.000 0.354 115 M C -0.150 176.144 176.300 -0.008 0.000 1.229 115 M CA -0.518 54.835 55.300 0.088 0.000 1.081 115 M CB 0.785 33.603 32.600 0.364 0.000 1.606 115 M HN 0.657 nan 8.290 nan 0.000 0.467 116 D N 3.337 123.687 120.400 -0.082 0.000 2.443 116 D HA 0.079 4.719 4.640 -0.000 0.000 0.239 116 D C -0.709 175.568 176.300 -0.037 0.000 1.136 116 D CA 0.549 54.480 54.000 -0.115 0.000 0.879 116 D CB 0.981 41.653 40.800 -0.214 0.000 1.195 116 D HN 0.572 nan 8.370 nan 0.000 0.443 117 T N 3.847 118.365 114.554 -0.060 0.000 2.738 117 T HA 0.247 4.597 4.350 -0.000 0.000 0.298 117 T C 0.012 174.643 174.700 -0.115 0.000 0.962 117 T CA -0.821 61.245 62.100 -0.057 0.000 0.972 117 T CB 0.261 69.097 68.868 -0.053 0.000 0.928 117 T HN 0.334 nan 8.240 nan 0.000 0.474 118 R N 2.166 122.611 120.500 -0.091 0.000 2.526 118 R HA 0.260 4.599 4.340 -0.000 0.000 0.319 118 R C 1.232 177.494 176.300 -0.064 0.000 0.888 118 R CA 0.646 56.699 56.100 -0.079 0.000 1.127 118 R CB -0.854 29.412 30.300 -0.057 0.000 0.888 118 R HN 0.897 nan 8.270 nan 0.000 0.410 119 G N 1.450 110.191 108.800 -0.098 0.000 2.179 119 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.260 119 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.260 119 G C 0.333 175.163 174.900 -0.117 0.000 0.977 119 G CA 0.631 45.703 45.100 -0.046 0.000 0.641 119 G HN 0.691 nan 8.290 nan 0.000 0.533 120 Q N -1.042 118.553 119.800 -0.341 0.000 3.074 120 Q HA 0.480 4.819 4.340 -0.000 0.000 0.231 120 Q C 1.740 177.618 176.000 -0.203 0.000 1.167 120 Q CA -0.139 55.403 55.803 -0.434 0.000 0.313 120 Q CB -0.256 28.071 28.738 -0.684 0.000 5.795 120 Q HN 1.345 nan 8.270 nan 0.000 0.323 121 G N 0.642 109.304 108.800 -0.230 0.000 2.283 121 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.280 121 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.280 121 G C 0.196 175.007 174.900 -0.148 0.000 1.029 121 G CA 0.744 45.723 45.100 -0.202 0.000 0.840 121 G HN 0.298 nan 8.290 nan 0.000 0.505 122 S N -1.980 113.654 115.700 -0.109 0.000 2.911 122 S HA 0.398 4.868 4.470 -0.000 0.000 0.261 122 S C 1.815 176.416 174.600 0.003 0.000 1.021 122 S CA 0.713 58.886 58.200 -0.044 0.000 1.222 122 S CB 0.801 63.994 63.200 -0.012 0.000 1.171 122 S HN 1.000 nan 8.310 nan 0.000 0.669 123 G N 1.277 110.083 108.800 0.011 0.000 2.692 123 G HA2 0.113 4.073 3.960 -0.000 0.000 0.209 123 G HA3 0.113 4.073 3.960 -0.000 0.000 0.209 123 G C 1.013 176.047 174.900 0.224 0.000 1.166 123 G CA 0.494 45.677 45.100 0.140 0.000 0.844 123 G HN 0.597 nan 8.290 nan 0.000 0.596 124 W N -1.692 119.643 121.300 0.058 0.000 2.413 124 W HA 0.615 5.275 4.660 -0.001 0.000 0.288 124 W C -1.123 175.432 176.519 0.061 0.000 0.958 124 W CA -0.223 57.157 57.345 0.058 0.000 1.333 124 W CB 0.484 29.982 29.460 0.063 0.000 1.002 124 W HN 0.041 nan 8.180 nan 0.000 0.562 125 L N 3.227 124.147 121.223 -0.505 0.000 2.526 125 L HA 0.354 4.694 4.340 -0.000 0.000 0.263 125 L C 0.036 176.701 176.870 -0.342 0.000 0.943 125 L CA -1.219 53.351 54.840 -0.450 0.000 0.859 125 L CB 1.827 43.371 42.059 -0.858 0.000 1.313 125 L HN 0.094 nan 8.230 nan 0.000 0.406 126 K N 2.463 122.751 120.400 -0.186 0.000 2.380 126 K HA 0.664 4.984 4.320 -0.000 0.000 0.267 126 K C -0.009 176.488 176.600 -0.172 0.000 0.990 126 K CA 0.046 56.235 56.287 -0.162 0.000 0.946 126 K CB 0.645 33.060 32.500 -0.141 0.000 0.937 126 K HN 0.678 nan 8.250 nan 0.000 0.491 127 G N 0.500 109.204 108.800 -0.160 0.000 2.605 127 G HA2 0.319 4.279 3.960 -0.000 0.000 0.296 127 G HA3 0.319 4.279 3.960 -0.000 0.000 0.296 127 G C -0.913 173.894 174.900 -0.154 0.000 1.304 127 G CA -0.729 44.274 45.100 -0.162 0.000 0.941 127 G HN 0.729 nan 8.290 nan 0.000 0.475 128 D N -0.353 119.943 120.400 -0.173 0.000 2.525 128 D HA 0.118 4.757 4.640 -0.000 0.000 0.231 128 D C 0.060 176.263 176.300 -0.162 0.000 1.216 128 D CA 0.330 54.232 54.000 -0.164 0.000 0.813 128 D CB 1.304 41.990 40.800 -0.191 0.000 1.108 128 D HN 0.243 nan 8.370 nan 0.000 0.524 129 T N 3.438 117.894 114.554 -0.164 0.000 2.771 129 T HA 0.383 4.733 4.350 -0.000 0.000 0.281 129 T C -2.466 172.140 174.700 -0.158 0.000 0.982 129 T CA -1.282 60.728 62.100 -0.149 0.000 0.978 129 T CB 2.662 71.443 68.868 -0.144 0.000 0.930 129 T HN -0.079 nan 8.240 nan 0.000 0.447 130 P HA 0.365 nan 4.420 nan 0.000 0.278 130 P C -0.593 176.510 177.300 -0.328 0.000 1.266 130 P CA -0.536 62.369 63.100 -0.326 0.000 0.807 130 P CB 0.792 32.168 31.700 -0.539 0.000 1.094 131 D N -0.513 119.729 120.400 -0.263 0.000 2.312 131 D HA 0.299 4.938 4.640 -0.000 0.000 0.248 131 D C -1.193 174.926 176.300 -0.302 0.000 1.086 131 D CA -0.056 53.871 54.000 -0.121 0.000 0.948 131 D CB 0.265 41.089 40.800 0.041 0.000 1.162 131 D HN 0.190 nan 8.370 nan 0.000 0.446 132 Y N 1.289 121.575 120.300 -0.024 0.000 2.373 132 Y HA 0.324 4.874 4.550 -0.000 0.000 0.327 132 Y C -1.995 173.903 175.900 -0.002 0.000 1.036 132 Y CA -2.067 56.025 58.100 -0.014 0.000 1.265 132 Y CB 1.438 39.887 38.460 -0.019 0.000 1.108 132 Y HN 0.164 nan 8.280 nan 0.000 0.471 133 P HA 0.086 nan 4.420 nan 0.000 0.274 133 P C -0.333 177.022 177.300 0.091 0.000 1.246 133 P CA -0.351 62.793 63.100 0.074 0.000 0.795 133 P CB 1.298 33.021 31.700 0.039 0.000 1.006 134 E N 1.306 121.552 120.200 0.076 0.000 1.858 134 E HA 0.169 4.519 4.350 -0.000 0.000 0.278 134 E C 1.428 178.061 176.600 0.056 0.000 1.172 134 E CA 0.438 56.887 56.400 0.082 0.000 1.127 134 E CB -1.054 28.698 29.700 0.086 0.000 1.084 134 E HN 0.758 nan 8.360 nan 0.000 0.455 135 G N 4.699 113.531 108.800 0.052 0.000 2.677 135 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.321 135 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.321 135 G C -1.830 173.087 174.900 0.028 0.000 1.181 135 G CA -0.176 44.946 45.100 0.038 0.000 0.965 135 G HN 0.497 nan 8.290 nan 0.000 0.548 136 P HA 0.542 nan 4.420 nan 0.000 0.281 136 P C -0.376 176.934 177.300 0.018 0.000 1.252 136 P CA -0.329 62.782 63.100 0.019 0.000 0.778 136 P CB 1.478 33.189 31.700 0.019 0.000 0.895 137 V N 3.916 123.836 119.914 0.011 0.000 2.299 137 V HA 0.063 4.183 4.120 -0.000 0.000 0.255 137 V C 0.471 176.574 176.094 0.014 0.000 1.100 137 V CA -0.383 61.921 62.300 0.006 0.000 0.938 137 V CB -0.383 31.434 31.823 -0.011 0.000 1.139 137 V HN 0.497 nan 8.190 nan 0.000 0.490 138 D N 5.913 126.328 120.400 0.025 0.000 2.390 138 D HA 0.125 4.765 4.640 -0.000 0.000 0.236 138 D C -2.080 174.259 176.300 0.065 0.000 1.189 138 D CA -0.840 53.185 54.000 0.041 0.000 0.887 138 D CB 0.239 41.067 40.800 0.046 0.000 1.198 138 D HN 0.303 nan 8.370 nan 0.000 0.444 139 P HA -0.020 nan 4.420 nan 0.000 0.259 139 P C -0.715 176.727 177.300 0.238 0.000 1.163 139 P CA 0.574 63.753 63.100 0.131 0.000 0.760 139 P CB 0.121 31.909 31.700 0.146 0.000 0.762 140 Q N 1.770 121.713 119.800 0.238 0.000 2.511 140 Q HA 0.449 4.788 4.340 -0.000 0.000 0.289 140 Q C -1.488 174.697 176.000 0.309 0.000 1.021 140 Q CA -1.128 54.885 55.803 0.350 0.000 0.785 140 Q CB 0.960 29.787 28.738 0.148 0.000 1.472 140 Q HN 0.271 nan 8.270 nan 0.000 0.411 141 Y N 1.615 122.101 120.300 0.311 0.000 2.309 141 Y HA 0.332 4.881 4.550 -0.001 0.000 0.327 141 Y C -2.162 173.785 175.900 0.078 0.000 1.172 141 Y CA -1.679 56.538 58.100 0.195 0.000 1.280 141 Y CB 1.054 39.669 38.460 0.258 0.000 1.234 141 Y HN 0.519 nan 8.280 nan 0.000 0.512 142 P HA 0.107 nan 4.420 nan 0.000 0.259 142 P C -0.108 177.145 177.300 -0.079 0.000 1.163 142 P CA 1.846 64.767 63.100 -0.298 0.000 0.760 142 P CB 0.002 31.459 31.700 -0.405 0.000 0.762 143 G N 2.038 110.692 108.800 -0.242 0.000 2.331 143 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.479 143 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.479 143 G C -0.289 174.229 174.900 -0.637 0.000 1.262 143 G CA -0.722 44.201 45.100 -0.295 0.000 1.029 143 G HN 0.270 nan 8.290 nan 0.000 0.487 144 F N 0.042 119.991 119.950 -0.003 0.000 2.717 144 F HA 0.316 4.843 4.527 -0.001 0.000 0.297 144 F C 2.734 178.466 175.800 -0.113 0.000 1.113 144 F CA 0.256 58.028 58.000 -0.380 0.000 1.319 144 F CB 0.116 38.628 39.000 -0.814 0.000 1.097 144 F HN 0.196 nan 8.300 nan 0.000 0.595 145 M N -0.033 119.779 119.600 0.353 0.000 2.296 145 M HA -0.035 4.445 4.480 -0.000 0.000 0.265 145 M C 1.807 178.267 176.300 0.266 0.000 1.064 145 M CA 1.556 57.102 55.300 0.411 0.000 1.109 145 M CB -1.779 31.038 32.600 0.363 0.000 1.396 145 M HN 0.223 nan 8.290 nan 0.000 0.430 146 T N -3.223 111.388 114.554 0.095 0.000 3.085 146 T HA 0.205 4.555 4.350 -0.000 0.000 0.264 146 T C 0.745 175.398 174.700 -0.078 0.000 1.019 146 T CA -0.450 61.573 62.100 -0.129 0.000 0.910 146 T CB 0.154 68.847 68.868 -0.292 0.000 1.059 146 T HN 0.244 nan 8.240 nan 0.000 0.542 147 R N 1.480 121.973 120.500 -0.012 0.000 2.357 147 R HA 0.419 4.759 4.340 -0.000 0.000 0.330 147 R C 1.189 177.517 176.300 0.046 0.000 1.102 147 R CA 1.009 57.085 56.100 -0.040 0.000 0.974 147 R CB -0.791 29.417 30.300 -0.155 0.000 1.002 147 R HN 0.519 nan 8.270 nan 0.000 0.463 148 G N 4.346 113.171 108.800 0.041 0.000 2.143 148 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.248 148 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.248 148 G C 0.515 175.455 174.900 0.067 0.000 0.991 148 G CA 0.215 45.354 45.100 0.064 0.000 0.689 148 G HN 0.721 nan 8.290 nan 0.000 0.522 149 I N 0.008 120.551 120.570 -0.045 0.000 2.850 149 I HA 0.054 4.224 4.170 -0.000 0.000 0.266 149 I C 2.210 178.150 176.117 -0.294 0.000 1.257 149 I CA 0.790 61.897 61.300 -0.323 0.000 1.465 149 I CB 0.003 37.657 38.000 -0.576 0.000 1.091 149 I HN 0.368 nan 8.210 nan 0.000 0.467 150 L N -0.128 121.006 121.223 -0.149 0.000 2.599 150 L HA 0.078 4.418 4.340 -0.000 0.000 0.230 150 L C -0.049 176.782 176.870 -0.064 0.000 1.141 150 L CA 0.388 55.176 54.840 -0.086 0.000 0.877 150 L CB -0.247 41.799 42.059 -0.023 0.000 1.009 150 L HN 0.221 nan 8.230 nan 0.000 0.447 151 D N -1.119 119.239 120.400 -0.071 0.000 2.931 151 D HA 0.154 4.794 4.640 -0.000 0.000 0.215 151 D C -2.113 174.150 176.300 -0.061 0.000 1.297 151 D CA -1.373 52.591 54.000 -0.060 0.000 0.892 151 D CB 2.296 43.084 40.800 -0.020 0.000 1.642 151 D HN -0.318 nan 8.370 nan 0.000 0.560 152 P HA -0.113 nan 4.420 nan 0.000 0.219 152 P C 1.064 178.442 177.300 0.130 0.000 1.146 152 P CA 0.844 63.864 63.100 -0.134 0.000 0.808 152 P CB 0.487 31.549 31.700 -1.062 0.000 0.779 153 R N -0.319 120.243 120.500 0.103 0.000 2.148 153 R HA -0.017 4.323 4.340 -0.000 0.000 0.223 153 R C 2.179 178.555 176.300 0.127 0.000 1.088 153 R CA 1.841 58.054 56.100 0.189 0.000 0.985 153 R CB -0.841 29.533 30.300 0.123 0.000 0.880 153 R HN 0.339 nan 8.270 nan 0.000 0.451 154 T N -3.182 111.423 114.554 0.086 0.000 3.060 154 T HA 0.006 4.356 4.350 -0.000 0.000 0.249 154 T C 0.341 175.070 174.700 0.049 0.000 1.079 154 T CA -0.274 61.858 62.100 0.053 0.000 1.013 154 T CB -0.112 68.780 68.868 0.041 0.000 0.975 154 T HN 0.019 nan 8.240 nan 0.000 0.518 155 Y N 2.271 122.507 120.300 -0.107 0.000 2.526 155 Y HA 0.220 4.770 4.550 -0.000 0.000 0.330 155 Y C 1.292 177.022 175.900 -0.283 0.000 1.156 155 Y CA -2.214 55.748 58.100 -0.229 0.000 1.419 155 Y CB 0.273 38.483 38.460 -0.417 0.000 1.250 155 Y HN 0.205 nan 8.280 nan 0.000 0.540 156 Y N 4.954 124.759 120.300 -0.824 0.000 2.102 156 Y HA -0.372 4.178 4.550 -0.000 0.000 0.280 156 Y C 1.224 176.597 175.900 -0.878 0.000 1.178 156 Y CA 2.278 59.902 58.100 -0.794 0.000 1.146 156 Y CB -0.564 37.431 38.460 -0.774 0.000 0.968 156 Y HN 0.741 nan 8.280 nan 0.000 0.504 157 Y N 0.070 119.628 120.300 -1.237 0.000 2.561 157 Y HA -0.025 4.525 4.550 -0.001 0.000 0.291 157 Y C 2.645 178.096 175.900 -0.747 0.000 1.141 157 Y CA 1.065 58.483 58.100 -1.136 0.000 1.303 157 Y CB -0.474 37.305 38.460 -1.136 0.000 1.015 157 Y HN 0.109 nan 8.280 nan 0.000 0.547 158 R N 0.795 121.173 120.500 -0.203 0.000 2.081 158 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 158 R C 2.028 178.316 176.300 -0.020 0.000 1.131 158 R CA 1.620 57.923 56.100 0.337 0.000 0.960 158 R CB -0.005 30.468 30.300 0.289 0.000 0.856 158 R HN 0.311 nan 8.270 nan 0.000 0.436 159 R N -0.327 119.873 120.500 -0.501 0.000 2.090 159 R HA -0.037 4.303 4.340 -0.000 0.000 0.228 159 R C 2.330 178.476 176.300 -0.256 0.000 1.110 159 R CA 1.292 57.022 56.100 -0.616 0.000 0.973 159 R CB -0.320 29.492 30.300 -0.813 0.000 0.869 159 R HN 0.088 nan 8.270 nan 0.000 0.440 160 V N 0.992 120.671 119.914 -0.391 0.000 2.307 160 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 160 V C 2.103 178.294 176.094 0.162 0.000 1.045 160 V CA 1.626 63.811 62.300 -0.192 0.000 1.024 160 V CB -0.537 31.097 31.823 -0.316 0.000 0.651 160 V HN 0.121 nan 8.190 nan 0.000 0.449 161 F N 0.985 120.970 119.950 0.058 0.000 2.171 161 F HA -0.116 4.410 4.527 -0.001 0.000 0.300 161 F C 2.599 178.426 175.800 0.045 0.000 1.090 161 F CA 1.525 59.532 58.000 0.013 0.000 1.293 161 F CB -1.847 37.180 39.000 0.045 0.000 1.013 161 F HN 0.171 nan 8.300 nan 0.000 0.486 162 T N -0.469 114.301 114.554 0.360 0.000 2.770 162 T HA -0.142 4.208 4.350 -0.000 0.000 0.263 162 T C 1.463 176.310 174.700 0.245 0.000 1.039 162 T CA 1.470 63.759 62.100 0.316 0.000 1.142 162 T CB -0.348 68.776 68.868 0.428 0.000 0.868 162 T HN 0.072 nan 8.240 nan 0.000 0.435 163 D N 1.718 122.256 120.400 0.230 0.000 2.149 163 D HA -0.095 4.545 4.640 -0.000 0.000 0.194 163 D C 2.267 178.768 176.300 0.335 0.000 1.001 163 D CA 1.410 55.584 54.000 0.290 0.000 0.849 163 D CB -0.481 40.444 40.800 0.208 0.000 0.939 163 D HN 0.441 nan 8.370 nan 0.000 0.449 164 A N 0.276 123.211 122.820 0.192 0.000 1.929 164 A HA -0.074 4.245 4.320 -0.000 0.000 0.216 164 A C 2.495 180.116 177.584 0.061 0.000 1.176 164 A CA 0.918 53.014 52.037 0.097 0.000 0.628 164 A CB -0.514 18.305 19.000 -0.301 0.000 0.816 164 A HN 0.153 nan 8.150 nan 0.000 0.444 165 V N 0.309 120.238 119.914 0.024 0.000 2.358 165 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 165 V C 2.634 178.722 176.094 -0.009 0.000 1.047 165 V CA 1.800 64.097 62.300 -0.005 0.000 1.035 165 V CB -0.753 31.073 31.823 0.005 0.000 0.658 165 V HN 0.453 nan 8.190 nan 0.000 0.452 166 R N 0.416 120.949 120.500 0.056 0.000 2.115 166 R HA -0.024 4.316 4.340 -0.000 0.000 0.230 166 R C 2.342 178.466 176.300 -0.292 0.000 1.111 166 R CA 1.385 57.502 56.100 0.028 0.000 0.976 166 R CB -0.948 29.509 30.300 0.263 0.000 0.870 166 R HN 0.535 nan 8.270 nan 0.000 0.445 167 A N 0.787 123.349 122.820 -0.431 0.000 1.972 167 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 167 A C 2.387 179.421 177.584 -0.917 0.000 1.169 167 A CA 1.302 52.745 52.037 -0.990 0.000 0.635 167 A CB -0.345 18.437 19.000 -0.363 0.000 0.810 167 A HN 0.101 nan 8.150 nan 0.000 0.446 168 V N 0.252 119.893 119.914 -0.454 0.000 2.427 168 V HA -0.173 3.946 4.120 -0.000 0.000 0.248 168 V C 2.391 178.302 176.094 -0.305 0.000 1.051 168 V CA 1.831 63.920 62.300 -0.353 0.000 1.048 168 V CB -0.729 30.996 31.823 -0.163 0.000 0.666 168 V HN 0.502 nan 8.190 nan 0.000 0.456 169 E N 0.842 120.893 120.200 -0.248 0.000 2.106 169 E HA -0.152 4.197 4.350 -0.000 0.000 0.192 169 E C 2.398 178.896 176.600 -0.170 0.000 0.984 169 E CA 1.477 57.783 56.400 -0.156 0.000 0.806 169 E CB -0.506 29.144 29.700 -0.083 0.000 0.750 169 E HN 0.573 nan 8.360 nan 0.000 0.458 170 A N 1.861 124.484 122.820 -0.327 0.000 1.858 170 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 170 A C 2.489 180.030 177.584 -0.072 0.000 1.190 170 A CA 2.260 54.159 52.037 -0.231 0.000 0.617 170 A CB -0.766 17.913 19.000 -0.535 0.000 0.827 170 A HN 0.274 nan 8.150 nan 0.000 0.443 171 A N -0.101 122.427 122.820 -0.487 0.000 1.883 171 A HA 0.077 4.397 4.320 -0.000 0.000 0.217 171 A C 2.495 180.071 177.584 -0.013 0.000 1.186 171 A CA 2.402 54.309 52.037 -0.216 0.000 0.624 171 A CB -1.121 17.619 19.000 -0.434 0.000 0.822 171 A HN 1.210 nan 8.150 nan 0.000 0.444 172 A N 0.041 122.813 122.820 -0.079 0.000 2.070 172 A HA -0.044 4.276 4.320 -0.000 0.000 0.220 172 A C 2.383 179.973 177.584 0.010 0.000 1.159 172 A CA 2.094 54.110 52.037 -0.035 0.000 0.656 172 A CB -0.817 18.147 19.000 -0.060 0.000 0.800 172 A HN 1.072 nan 8.150 nan 0.000 0.453 173 S N -1.503 114.236 115.700 0.065 0.000 2.489 173 S HA 0.057 4.526 4.470 -0.000 0.000 0.228 173 S C 0.463 175.101 174.600 0.064 0.000 0.995 173 S CA -0.198 58.059 58.200 0.095 0.000 0.934 173 S CB -0.522 62.790 63.200 0.187 0.000 0.771 173 S HN 0.337 nan 8.310 nan 0.000 0.522 174 F N 3.844 123.700 119.950 -0.157 0.000 2.504 174 F HA 0.386 4.913 4.527 -0.000 0.000 0.369 174 F C -1.788 173.860 175.800 -0.254 0.000 1.082 174 F CA -2.479 55.271 58.000 -0.417 0.000 1.216 174 F CB 1.008 39.658 39.000 -0.583 0.000 1.108 174 F HN -0.026 nan 8.300 nan 0.000 0.554 175 P HA -0.239 nan 4.420 nan 0.000 0.215 175 P C 1.157 178.229 177.300 -0.379 0.000 1.153 175 P CA 1.496 64.287 63.100 -0.514 0.000 0.853 175 P CB 0.011 31.392 31.700 -0.531 0.000 0.788 176 Q N -0.320 119.201 119.800 -0.465 0.000 2.435 176 Q HA 0.012 4.352 4.340 -0.000 0.000 0.207 176 Q C -0.032 175.973 176.000 0.008 0.000 0.956 176 Q CA 0.178 55.903 55.803 -0.129 0.000 0.917 176 Q CB -0.105 28.634 28.738 0.002 0.000 0.997 176 Q HN -0.012 nan 8.270 nan 0.000 0.497 177 V N 2.710 122.662 119.914 0.062 0.000 2.479 177 V HA -0.037 4.083 4.120 -0.000 0.000 0.281 177 V C -0.016 176.061 176.094 -0.029 0.000 1.031 177 V CA -0.128 62.203 62.300 0.053 0.000 1.038 177 V CB 0.914 32.783 31.823 0.078 0.000 0.981 177 V HN 0.232 nan 8.190 nan 0.000 0.478 178 D N 4.538 124.904 120.400 -0.058 0.000 2.344 178 D HA 0.076 4.716 4.640 -0.000 0.000 0.253 178 D C 1.086 177.320 176.300 -0.111 0.000 1.255 178 D CA 0.181 54.122 54.000 -0.098 0.000 0.894 178 D CB 1.101 41.819 40.800 -0.137 0.000 1.067 178 D HN 0.593 nan 8.370 nan 0.000 0.492 179 Q N 2.299 122.045 119.800 -0.090 0.000 2.436 179 Q HA -0.082 4.258 4.340 -0.000 0.000 0.209 179 Q C 0.706 176.649 176.000 -0.095 0.000 0.965 179 Q CA 0.640 56.395 55.803 -0.080 0.000 0.910 179 Q CB 0.466 29.169 28.738 -0.059 0.000 0.980 179 Q HN 0.547 nan 8.270 nan 0.000 0.491 180 E N 0.457 120.579 120.200 -0.130 0.000 2.481 180 E HA 0.003 4.352 4.350 -0.000 0.000 0.195 180 E C 0.358 176.774 176.600 -0.307 0.000 1.047 180 E CA 0.413 56.722 56.400 -0.152 0.000 0.867 180 E CB 0.346 29.965 29.700 -0.134 0.000 0.858 180 E HN 0.225 nan 8.360 nan 0.000 0.513 181 R N 0.568 120.831 120.500 -0.394 0.000 2.881 181 R HA 0.384 4.724 4.340 -0.000 0.000 0.331 181 R C -0.246 175.905 176.300 -0.248 0.000 1.207 181 R CA -0.137 55.529 56.100 -0.723 0.000 1.265 181 R CB 0.576 30.290 30.300 -0.976 0.000 1.351 181 R HN -0.050 nan 8.270 nan 0.000 0.613 182 I N 1.648 122.168 120.570 -0.082 0.000 2.304 182 I HA 0.224 4.394 4.170 -0.000 0.000 0.291 182 I C -0.012 176.149 176.117 0.074 0.000 1.018 182 I CA -0.794 60.501 61.300 -0.008 0.000 1.260 182 I CB 1.605 39.580 38.000 -0.041 0.000 1.390 182 I HN -0.129 nan 8.210 nan 0.000 0.475 183 V N 7.366 127.313 119.914 0.054 0.000 2.483 183 V HA 0.443 4.563 4.120 -0.000 0.000 0.295 183 V C 0.106 176.152 176.094 -0.080 0.000 1.035 183 V CA -0.694 61.620 62.300 0.024 0.000 0.896 183 V CB 1.801 33.590 31.823 -0.056 0.000 0.986 183 V HN 0.538 nan 8.190 nan 0.000 0.447 184 I N 1.840 122.383 120.570 -0.045 0.000 2.412 184 I HA 0.966 5.136 4.170 -0.000 0.000 0.296 184 I C -0.075 176.010 176.117 -0.052 0.000 0.987 184 I CA -0.529 60.747 61.300 -0.041 0.000 1.180 184 I CB 1.708 39.761 38.000 0.090 0.000 1.340 184 I HN 0.616 nan 8.210 nan 0.000 0.455 185 A N 4.158 126.935 122.820 -0.072 0.000 2.398 185 A HA 0.975 5.295 4.320 -0.000 0.000 0.301 185 A C -0.358 177.278 177.584 0.087 0.000 1.041 185 A CA -0.271 51.742 52.037 -0.041 0.000 0.711 185 A CB 1.564 20.493 19.000 -0.119 0.000 1.240 185 A HN 1.249 nan 8.150 nan 0.000 0.420 186 G N -0.078 108.784 108.800 0.102 0.000 2.579 186 G HA2 0.681 4.641 3.960 -0.000 0.000 0.292 186 G HA3 0.681 4.641 3.960 -0.000 0.000 0.292 186 G C -0.382 174.583 174.900 0.109 0.000 1.484 186 G CA 0.266 45.467 45.100 0.168 0.000 0.813 186 G HN 1.379 nan 8.290 nan 0.000 0.515 190 G N 0.568 109.568 108.800 0.333 0.000 2.432 190 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.219 190 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.219 190 G C 1.106 176.130 174.900 0.206 0.000 1.135 190 G CA 1.081 46.363 45.100 0.303 0.000 0.767 190 G HN 0.457 nan 8.290 nan 0.000 0.550 191 G N 0.572 109.471 108.800 0.164 0.000 2.403 191 G HA2 0.132 4.092 3.960 -0.000 0.000 0.216 191 G HA3 0.132 4.092 3.960 -0.000 0.000 0.216 191 G C 1.708 176.621 174.900 0.023 0.000 1.154 191 G CA 1.228 46.364 45.100 0.060 0.000 0.784 191 G HN 0.534 nan 8.290 nan 0.000 0.538 192 G N 1.037 109.895 108.800 0.098 0.000 2.403 192 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.216 192 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.216 192 G C 1.744 176.557 174.900 -0.145 0.000 1.154 192 G CA 0.665 45.791 45.100 0.043 0.000 0.784 192 G HN 0.424 nan 8.290 nan 0.000 0.538 193 I N 1.494 122.011 120.570 -0.088 0.000 2.127 193 I HA -0.227 3.943 4.170 -0.000 0.000 0.241 193 I C 3.314 179.086 176.117 -0.575 0.000 1.075 193 I CA 1.195 62.286 61.300 -0.348 0.000 1.334 193 I CB -0.307 37.551 38.000 -0.235 0.000 1.040 193 I HN 0.239 nan 8.210 nan 0.000 0.405 194 A N 0.477 123.107 122.820 -0.318 0.000 1.933 194 A HA -0.210 4.109 4.320 -0.000 0.000 0.218 194 A C 2.239 179.690 177.584 -0.221 0.000 1.175 194 A CA 1.492 53.428 52.037 -0.168 0.000 0.628 194 A CB -0.749 18.288 19.000 0.061 0.000 0.814 194 A HN 0.372 nan 8.150 nan 0.000 0.444 195 L N -0.390 120.696 121.223 -0.229 0.000 2.093 195 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 195 L C 2.744 179.408 176.870 -0.344 0.000 1.085 195 L CA 1.942 56.694 54.840 -0.147 0.000 0.755 195 L CB -0.836 41.209 42.059 -0.024 0.000 0.904 195 L HN 0.362 nan 8.230 nan 0.000 0.435 196 A N -1.309 121.025 122.820 -0.810 0.000 1.902 196 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 196 A C 2.245 179.265 177.584 -0.942 0.000 1.181 196 A CA 1.972 53.065 52.037 -1.573 0.000 0.623 196 A CB -1.020 16.524 19.000 -2.427 0.000 0.818 196 A HN 0.273 nan 8.150 nan 0.000 0.443 197 V N 1.040 120.571 119.914 -0.639 0.000 2.407 197 V HA -0.236 3.883 4.120 -0.000 0.000 0.248 197 V C 2.937 178.919 176.094 -0.187 0.000 1.055 197 V CA 2.228 64.317 62.300 -0.351 0.000 1.049 197 V CB -1.031 30.646 31.823 -0.243 0.000 0.662 197 V HN 0.830 nan 8.190 nan 0.000 0.455 198 S N 1.071 116.691 115.700 -0.133 0.000 2.419 198 S HA -0.143 4.326 4.470 -0.000 0.000 0.235 198 S C 1.875 176.478 174.600 0.004 0.000 1.019 198 S CA 1.516 59.718 58.200 0.003 0.000 0.982 198 S CB -0.309 62.971 63.200 0.133 0.000 0.789 198 S HN 0.599 nan 8.310 nan 0.000 0.490 199 A N 0.659 123.452 122.820 -0.044 0.000 2.063 199 A HA 0.522 4.842 4.320 -0.000 0.000 0.211 199 A C 2.088 179.678 177.584 0.010 0.000 1.177 199 A CA 0.327 52.380 52.037 0.027 0.000 0.759 199 A CB -0.214 18.897 19.000 0.185 0.000 0.857 199 A HN 0.516 nan 8.150 nan 0.000 0.468 200 L N -1.129 120.044 121.223 -0.084 0.000 2.515 200 L HA 0.178 4.517 4.340 -0.000 0.000 0.223 200 L C 1.159 178.011 176.870 -0.030 0.000 1.079 200 L CA 0.142 54.947 54.840 -0.058 0.000 0.857 200 L CB 0.214 42.171 42.059 -0.169 0.000 1.050 200 L HN 0.278 nan 8.230 nan 0.000 0.476 201 S N -0.183 115.488 115.700 -0.048 0.000 2.562 201 S HA 0.217 4.686 4.470 -0.000 0.000 0.275 201 S C 0.918 175.515 174.600 -0.004 0.000 1.281 201 S CA -0.555 57.630 58.200 -0.026 0.000 1.045 201 S CB 0.908 64.086 63.200 -0.037 0.000 0.962 201 S HN 0.038 nan 8.310 nan 0.000 0.503 202 K N 3.062 123.462 120.400 -0.000 0.000 2.361 202 K HA 0.211 4.531 4.320 -0.000 0.000 0.194 202 K C 1.054 177.655 176.600 0.002 0.000 1.032 202 K CA 0.445 56.736 56.287 0.006 0.000 1.048 202 K CB 0.126 32.631 32.500 0.008 0.000 0.842 202 K HN 0.553 nan 8.250 nan 0.000 0.526 203 K N 0.636 121.030 120.400 -0.009 0.000 2.352 203 K HA 0.196 4.515 4.320 -0.000 0.000 0.194 203 K C 0.637 177.232 176.600 -0.008 0.000 1.038 203 K CA -0.034 56.242 56.287 -0.017 0.000 1.023 203 K CB 0.659 33.135 32.500 -0.040 0.000 0.840 203 K HN -0.047 nan 8.250 nan 0.000 0.519 204 A N 1.894 124.716 122.820 0.003 0.000 2.440 204 A HA 0.101 4.421 4.320 -0.000 0.000 0.251 204 A C 0.762 178.385 177.584 0.066 0.000 1.089 204 A CA 0.074 52.127 52.037 0.027 0.000 0.779 204 A CB 0.426 19.444 19.000 0.029 0.000 1.022 204 A HN 0.007 nan 8.150 nan 0.000 0.492 205 K N 0.501 120.965 120.400 0.107 0.000 2.399 205 K HA 0.390 4.709 4.320 -0.000 0.000 0.196 205 K C 0.324 177.061 176.600 0.229 0.000 1.117 205 K CA 1.151 57.542 56.287 0.173 0.000 0.965 205 K CB 0.731 33.351 32.500 0.201 0.000 0.983 205 K HN 0.835 nan 8.250 nan 0.000 0.531 206 A N 1.084 124.031 122.820 0.213 0.000 2.572 206 A HA 0.627 4.947 4.320 -0.000 0.000 0.295 206 A C -1.861 175.787 177.584 0.107 0.000 1.072 206 A CA -0.687 51.457 52.037 0.179 0.000 0.691 206 A CB 1.445 20.545 19.000 0.165 0.000 1.291 206 A HN 0.067 nan 8.150 nan 0.000 0.404 207 L N 1.688 122.957 121.223 0.076 0.000 2.333 207 L HA 0.710 5.049 4.340 -0.000 0.000 0.280 207 L C -1.325 175.459 176.870 -0.143 0.000 1.004 207 L CA -0.382 54.435 54.840 -0.039 0.000 0.820 207 L CB 1.182 43.198 42.059 -0.072 0.000 1.247 207 L HN 0.596 nan 8.230 nan 0.000 0.416 208 L N 5.450 126.577 121.223 -0.161 0.000 2.280 208 L HA 0.481 4.821 4.340 -0.000 0.000 0.287 208 L C -0.763 175.953 176.870 -0.257 0.000 1.023 208 L CA -0.446 54.269 54.840 -0.208 0.000 0.819 208 L CB 1.524 43.525 42.059 -0.097 0.000 1.212 208 L HN 0.666 nan 8.230 nan 0.000 0.420 209 C N 3.172 122.208 119.300 -0.440 0.000 2.534 209 C HA 0.423 4.882 4.460 -0.000 0.000 0.309 209 C C -0.605 174.168 174.990 -0.363 0.000 1.072 209 C CA -0.638 58.071 59.018 -0.515 0.000 1.441 209 C CB 0.191 27.269 27.740 -1.103 0.000 1.906 209 C HN 0.681 nan 8.230 nan 0.000 0.429 210 D N 3.361 123.671 120.400 -0.151 0.000 2.168 210 D HA 0.321 4.960 4.640 -0.000 0.000 0.246 210 D C 0.765 177.062 176.300 -0.005 0.000 1.050 210 D CA 0.335 54.293 54.000 -0.069 0.000 0.857 210 D CB 1.969 42.736 40.800 -0.054 0.000 1.169 210 D HN 1.056 nan 8.370 nan 0.000 0.453 211 V N 0.145 120.077 119.914 0.030 0.000 5.562 211 V HA -0.164 3.956 4.120 -0.000 0.000 0.232 211 V C -2.411 173.812 176.094 0.215 0.000 0.694 211 V CA -0.686 61.680 62.300 0.110 0.000 0.574 211 V CB -2.052 29.767 31.823 -0.007 0.000 0.230 211 V HN 0.460 nan 8.190 nan 0.000 0.568 212 P HA 0.416 nan 4.420 nan 0.000 0.276 212 P C -0.453 177.055 177.300 0.348 0.000 1.230 212 P CA -0.053 63.186 63.100 0.231 0.000 0.776 212 P CB 1.212 33.011 31.700 0.165 0.000 0.888 213 F N 4.396 124.437 119.950 0.152 0.000 2.450 213 F HA 0.404 4.931 4.527 -0.000 0.000 0.328 213 F C 0.897 176.759 175.800 0.103 0.000 1.068 213 F CA -0.850 57.218 58.000 0.113 0.000 1.007 213 F CB 0.547 39.570 39.000 0.039 0.000 1.251 213 F HN 0.249 nan 8.300 nan 0.000 0.492 214 L N 1.862 122.712 121.223 -0.622 0.000 3.754 214 L HA -0.260 4.080 4.340 -0.000 0.000 0.410 214 L C -1.217 175.367 176.870 -0.477 0.000 1.230 214 L CA -0.240 54.290 54.840 -0.517 0.000 0.901 214 L CB -2.517 39.474 42.059 -0.113 0.000 1.982 214 L HN 0.535 nan 8.230 nan 0.000 0.822 215 C N -0.356 118.707 119.300 -0.395 0.000 2.482 215 C HA 0.598 5.058 4.460 -0.000 0.000 0.317 215 C C 1.057 175.953 174.990 -0.158 0.000 1.197 215 C CA -0.441 58.480 59.018 -0.163 0.000 1.432 215 C CB 1.078 28.877 27.740 0.098 0.000 2.062 215 C HN 0.570 nan 8.230 nan 0.000 0.471 216 H N 1.585 120.539 119.070 -0.192 0.000 2.677 216 H HA -0.168 4.387 4.556 -0.000 0.000 0.321 216 H C 0.319 175.614 175.328 -0.054 0.000 1.171 216 H CA 0.182 56.200 56.048 -0.049 0.000 1.139 216 H CB -1.467 28.319 29.762 0.040 0.000 1.515 216 H HN 0.731 nan 8.280 nan 0.000 0.423 217 F N 0.541 120.600 119.950 0.182 0.000 2.120 217 F HA -0.236 4.290 4.527 -0.001 0.000 0.300 217 F C 2.719 178.559 175.800 0.067 0.000 1.095 217 F CA 2.044 60.121 58.000 0.129 0.000 1.249 217 F CB -0.379 38.827 39.000 0.344 0.000 0.995 217 F HN 0.312 nan 8.300 nan 0.000 0.480 218 R N 0.650 121.252 120.500 0.171 0.000 2.096 218 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 218 R C 2.242 178.404 176.300 -0.230 0.000 1.127 218 R CA 1.491 57.450 56.100 -0.235 0.000 0.968 218 R CB -0.319 29.721 30.300 -0.433 0.000 0.861 218 R HN 0.153 nan 8.270 nan 0.000 0.440 219 R N -0.041 120.208 120.500 -0.417 0.000 2.075 219 R HA 0.155 4.495 4.340 -0.000 0.000 0.226 219 R C 2.003 178.118 176.300 -0.308 0.000 1.114 219 R CA 1.547 57.370 56.100 -0.461 0.000 0.972 219 R CB -0.699 29.021 30.300 -0.967 0.000 0.869 219 R HN 0.254 nan 8.270 nan 0.000 0.437 220 A N 0.119 122.709 122.820 -0.383 0.000 1.892 220 A HA -0.150 4.169 4.320 -0.000 0.000 0.218 220 A C 2.274 179.700 177.584 -0.264 0.000 1.188 220 A CA 1.973 53.716 52.037 -0.491 0.000 0.631 220 A CB -0.886 17.343 19.000 -1.286 0.000 0.822 220 A HN 0.223 nan 8.150 nan 0.000 0.447 221 V N -0.327 119.515 119.914 -0.121 0.000 2.809 221 V HA -0.178 3.942 4.120 -0.000 0.000 0.256 221 V C 2.112 178.229 176.094 0.037 0.000 1.080 221 V CA 1.943 64.270 62.300 0.045 0.000 1.102 221 V CB -0.548 31.402 31.823 0.212 0.000 0.705 221 V HN 0.688 nan 8.190 nan 0.000 0.475 222 Q N -1.339 118.457 119.800 -0.007 0.000 2.282 222 Q HA 0.254 4.594 4.340 -0.000 0.000 0.206 222 Q C 1.719 177.721 176.000 0.003 0.000 0.878 222 Q CA 0.151 55.953 55.803 -0.002 0.000 0.944 222 Q CB 0.745 29.467 28.738 -0.026 0.000 1.100 222 Q HN 0.499 nan 8.270 nan 0.000 0.509 223 L N -0.078 121.149 121.223 0.006 0.000 2.526 223 L HA 0.204 4.544 4.340 -0.000 0.000 0.210 223 L C 0.436 177.350 176.870 0.073 0.000 1.048 223 L CA 0.247 55.126 54.840 0.065 0.000 0.852 223 L CB 1.172 43.288 42.059 0.095 0.000 1.128 223 L HN 0.033 nan 8.230 nan 0.000 0.482 224 V N -3.000 116.941 119.914 0.045 0.000 2.914 224 V HA 0.452 4.572 4.120 -0.000 0.000 0.314 224 V C -0.722 175.388 176.094 0.026 0.000 1.084 224 V CA -0.621 61.685 62.300 0.010 0.000 0.963 224 V CB 1.738 33.577 31.823 0.027 0.000 1.025 224 V HN 0.317 nan 8.190 nan 0.000 0.432 225 D N 0.157 120.560 120.400 0.005 0.000 2.538 225 D HA 0.149 4.788 4.640 -0.000 0.000 0.231 225 D C 0.716 177.036 176.300 0.033 0.000 1.229 225 D CA 0.388 54.398 54.000 0.016 0.000 0.828 225 D CB -0.112 40.696 40.800 0.014 0.000 1.035 225 D HN 0.859 nan 8.370 nan 0.000 0.495 226 T N -2.476 112.102 114.554 0.041 0.000 2.868 226 T HA 0.153 4.503 4.350 -0.000 0.000 0.292 226 T C 0.405 175.135 174.700 0.051 0.000 1.028 226 T CA -0.516 61.627 62.100 0.071 0.000 1.059 226 T CB 0.988 69.873 68.868 0.029 0.000 0.991 226 T HN 0.113 nan 8.240 nan 0.000 0.531 227 H N 2.046 121.119 119.070 0.006 0.000 2.629 227 H HA 0.182 4.738 4.556 -0.000 0.000 0.357 227 H C -1.428 173.788 175.328 -0.187 0.000 1.121 227 H CA -1.536 54.493 56.048 -0.032 0.000 1.406 227 H CB 1.301 31.064 29.762 0.002 0.000 1.456 227 H HN 0.553 nan 8.280 nan 0.000 0.579 228 P HA -0.017 nan 4.420 nan 0.000 0.251 228 P C 0.807 178.092 177.300 -0.026 0.000 1.223 228 P CA 0.471 63.431 63.100 -0.235 0.000 0.796 228 P CB 0.122 31.343 31.700 -0.797 0.000 1.068 229 Y N 1.376 121.784 120.300 0.180 0.000 2.193 229 Y HA -0.173 4.377 4.550 -0.000 0.000 0.285 229 Y C 2.613 178.512 175.900 -0.001 0.000 1.166 229 Y CA 1.129 59.338 58.100 0.181 0.000 1.181 229 Y CB -1.666 36.919 38.460 0.210 0.000 0.976 229 Y HN -0.033 nan 8.280 nan 0.000 0.520 230 A N 0.080 122.872 122.820 -0.045 0.000 2.076 230 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 230 A C 2.082 179.479 177.584 -0.312 0.000 1.160 230 A CA 1.725 53.620 52.037 -0.237 0.000 0.653 230 A CB -0.609 18.122 19.000 -0.449 0.000 0.801 230 A HN 0.582 nan 8.150 nan 0.000 0.455 231 E N -0.312 119.741 120.200 -0.244 0.000 2.110 231 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 231 E C 1.788 178.334 176.600 -0.090 0.000 0.988 231 E CA 1.332 57.658 56.400 -0.124 0.000 0.804 231 E CB -0.300 29.500 29.700 0.167 0.000 0.745 231 E HN 0.759 nan 8.360 nan 0.000 0.458 232 I N 0.962 121.533 120.570 0.001 0.000 2.202 232 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 232 I C 2.430 178.554 176.117 0.012 0.000 1.091 232 I CA 1.182 62.479 61.300 -0.005 0.000 1.368 232 I CB -0.472 37.540 38.000 0.020 0.000 1.058 232 I HN 0.081 nan 8.210 nan 0.000 0.410 233 T N 0.862 115.418 114.554 0.004 0.000 2.684 233 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 233 T C 1.708 176.383 174.700 -0.042 0.000 1.036 233 T CA 1.657 63.762 62.100 0.008 0.000 1.148 233 T CB -0.421 68.448 68.868 0.003 0.000 0.863 233 T HN 0.275 nan 8.240 nan 0.000 0.436 234 N N 0.746 119.335 118.700 -0.184 0.000 2.120 234 N HA -0.021 4.719 4.740 -0.000 0.000 0.188 234 N C 1.486 176.927 175.510 -0.114 0.000 1.024 234 N CA 0.777 53.649 53.050 -0.297 0.000 0.852 234 N CB -0.669 37.273 38.487 -0.909 0.000 1.003 234 N HN 0.384 nan 8.380 nan 0.000 0.424 235 F N 1.535 121.388 119.950 -0.162 0.000 2.134 235 F HA -0.046 4.480 4.527 -0.001 0.000 0.299 235 F C 2.022 177.880 175.800 0.097 0.000 1.097 235 F CA 1.112 59.157 58.000 0.074 0.000 1.264 235 F CB -0.222 38.817 39.000 0.065 0.000 1.001 235 F HN -0.042 nan 8.300 nan 0.000 0.479 236 L N -0.058 121.312 121.223 0.245 0.000 2.141 236 L HA -0.203 4.136 4.340 -0.000 0.000 0.209 236 L C 2.358 179.259 176.870 0.052 0.000 1.094 236 L CA 1.262 56.191 54.840 0.148 0.000 0.763 236 L CB -0.617 41.514 42.059 0.120 0.000 0.908 236 L HN 0.097 nan 8.230 nan 0.000 0.437 237 K N -0.756 119.653 120.400 0.015 0.000 2.147 237 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 237 K C 1.974 178.539 176.600 -0.058 0.000 1.049 237 K CA 1.681 57.959 56.287 -0.015 0.000 0.936 237 K CB -0.059 32.427 32.500 -0.022 0.000 0.722 237 K HN 0.298 nan 8.250 nan 0.000 0.446 238 T N -0.533 113.949 114.554 -0.120 0.000 2.925 238 T HA -0.003 4.347 4.350 -0.000 0.000 0.245 238 T C 0.602 175.107 174.700 -0.324 0.000 1.025 238 T CA 0.575 62.523 62.100 -0.254 0.000 1.149 238 T CB 0.006 68.650 68.868 -0.373 0.000 0.866 238 T HN 0.181 nan 8.240 nan 0.000 0.437 239 H N 2.373 121.293 119.070 -0.250 0.000 2.799 239 H HA 0.305 4.861 4.556 -0.000 0.000 0.225 239 H C 1.047 176.316 175.328 -0.099 0.000 1.904 239 H CA -0.050 55.854 56.048 -0.241 0.000 1.344 239 H CB 0.075 29.541 29.762 -0.493 0.000 1.744 239 H HN 0.249 nan 8.280 nan 0.000 0.542 240 R N 0.510 121.016 120.500 0.011 0.000 2.235 240 R HA -0.082 4.257 4.340 -0.000 0.000 0.213 240 R C 1.088 177.415 176.300 0.045 0.000 1.059 240 R CA 1.072 57.188 56.100 0.027 0.000 0.997 240 R CB 0.235 30.537 30.300 0.004 0.000 0.884 240 R HN 0.490 nan 8.270 nan 0.000 0.462 241 D N 0.019 120.448 120.400 0.048 0.000 2.355 241 D HA -0.082 4.558 4.640 -0.000 0.000 0.218 241 D C 0.833 177.171 176.300 0.064 0.000 1.004 241 D CA 0.540 54.570 54.000 0.050 0.000 0.880 241 D CB 0.164 40.988 40.800 0.041 0.000 0.911 241 D HN -0.049 nan 8.370 nan 0.000 0.528 242 K N 0.566 121.017 120.400 0.085 0.000 2.399 242 K HA 0.100 4.420 4.320 -0.000 0.000 0.204 242 K C 1.386 178.037 176.600 0.086 0.000 1.023 242 K CA -0.145 56.196 56.287 0.090 0.000 1.127 242 K CB 0.875 33.445 32.500 0.116 0.000 0.856 242 K HN 0.337 nan 8.250 nan 0.000 0.514 243 E N 1.862 122.119 120.200 0.095 0.000 2.031 243 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 243 E C 1.675 178.374 176.600 0.164 0.000 0.994 243 E CA 1.293 57.768 56.400 0.125 0.000 0.800 243 E CB 0.230 30.030 29.700 0.167 0.000 0.752 243 E HN 0.368 nan 8.360 nan 0.000 0.447 244 E N 0.363 120.643 120.200 0.134 0.000 2.077 244 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 244 E C 2.232 178.903 176.600 0.117 0.000 0.989 244 E CA 1.261 57.738 56.400 0.128 0.000 0.800 244 E CB -0.130 29.615 29.700 0.074 0.000 0.746 244 E HN 0.352 nan 8.360 nan 0.000 0.452 245 I N 0.473 121.085 120.570 0.070 0.000 2.226 245 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 245 I C 2.421 178.527 176.117 -0.018 0.000 1.100 245 I CA 0.640 61.964 61.300 0.040 0.000 1.374 245 I CB -0.163 37.851 38.000 0.023 0.000 1.057 245 I HN 0.093 nan 8.210 nan 0.000 0.413 246 V N 0.593 120.451 119.914 -0.092 0.000 2.295 246 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 246 V C 2.202 178.107 176.094 -0.314 0.000 1.049 246 V CA 2.081 64.199 62.300 -0.304 0.000 1.024 246 V CB -0.579 30.979 31.823 -0.441 0.000 0.648 246 V HN 0.238 nan 8.190 nan 0.000 0.447 247 F N -0.015 119.942 119.950 0.011 0.000 2.325 247 F HA 0.006 4.533 4.527 -0.001 0.000 0.299 247 F C 2.438 178.365 175.800 0.211 0.000 1.090 247 F CA 1.328 59.377 58.000 0.082 0.000 1.392 247 F CB -0.558 38.497 39.000 0.090 0.000 1.053 247 F HN 0.009 nan 8.300 nan 0.000 0.521 248 R N 0.048 120.755 120.500 0.345 0.000 2.070 248 R HA -0.144 4.196 4.340 -0.000 0.000 0.233 248 R C 2.074 178.526 176.300 0.254 0.000 1.137 248 R CA 2.155 58.460 56.100 0.342 0.000 0.945 248 R CB -0.659 29.796 30.300 0.259 0.000 0.845 248 R HN 0.134 nan 8.270 nan 0.000 0.430 249 T N 1.678 116.314 114.554 0.136 0.000 2.684 249 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 249 T C 1.773 176.599 174.700 0.210 0.000 1.036 249 T CA 1.584 63.740 62.100 0.094 0.000 1.148 249 T CB -0.183 68.572 68.868 -0.189 0.000 0.863 249 T HN 0.195 nan 8.240 nan 0.000 0.436 250 L N 1.639 122.865 121.223 0.005 0.000 2.191 250 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 250 L C 2.838 179.930 176.870 0.370 0.000 1.103 250 L CA 1.175 56.016 54.840 0.002 0.000 0.769 250 L CB -0.711 41.093 42.059 -0.425 0.000 0.908 250 L HN 0.398 nan 8.230 nan 0.000 0.438 251 S N -0.894 114.960 115.700 0.258 0.000 2.419 251 S HA -0.230 4.240 4.470 -0.000 0.000 0.235 251 S C 1.770 176.394 174.600 0.039 0.000 1.019 251 S CA 0.978 59.211 58.200 0.054 0.000 0.982 251 S CB -0.728 62.225 63.200 -0.412 0.000 0.789 251 S HN 0.453 nan 8.310 nan 0.000 0.490 252 Y N 0.276 120.574 120.300 -0.003 0.000 2.571 252 Y HA 0.251 4.801 4.550 -0.001 0.000 0.294 252 Y C 0.929 176.696 175.900 -0.221 0.000 1.141 252 Y CA 0.316 58.215 58.100 -0.335 0.000 1.308 252 Y CB -0.231 37.562 38.460 -1.112 0.000 1.002 252 Y HN 0.326 nan 8.280 nan 0.000 0.551 253 F N -1.798 118.607 119.950 0.759 0.000 2.781 253 F HA 0.177 4.703 4.527 -0.000 0.000 0.322 253 F C 0.323 176.719 175.800 0.994 0.000 1.108 253 F CA -0.844 57.797 58.000 1.067 0.000 1.179 253 F CB 0.418 39.940 39.000 0.870 0.000 1.072 253 F HN -0.230 nan 8.300 nan 0.000 0.545 254 D N 0.717 121.599 120.400 0.803 0.000 2.312 254 D HA 0.144 4.783 4.640 -0.000 0.000 0.252 254 D C 1.476 178.013 176.300 0.395 0.000 1.150 254 D CA 0.367 54.694 54.000 0.545 0.000 0.870 254 D CB 1.969 43.003 40.800 0.391 0.000 1.153 254 D HN 0.320 nan 8.370 nan 0.000 0.457 255 G N 2.748 111.750 108.800 0.337 0.000 2.448 255 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.219 255 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.219 255 G C 1.634 176.675 174.900 0.236 0.000 1.127 255 G CA 0.480 45.784 45.100 0.340 0.000 0.766 255 G HN 0.490 nan 8.290 nan 0.000 0.552 256 V N 1.536 121.515 119.914 0.108 0.000 2.343 256 V HA -0.198 3.921 4.120 -0.000 0.000 0.247 256 V C 2.566 178.554 176.094 -0.176 0.000 1.051 256 V CA 1.862 64.152 62.300 -0.017 0.000 1.036 256 V CB -0.397 31.351 31.823 -0.125 0.000 0.654 256 V HN 0.338 nan 8.190 nan 0.000 0.451 257 N N -0.220 118.335 118.700 -0.242 0.000 2.216 257 N HA -0.050 4.689 4.740 -0.000 0.000 0.183 257 N C 1.670 176.905 175.510 -0.458 0.000 1.017 257 N CA 1.228 53.967 53.050 -0.518 0.000 0.861 257 N CB -0.380 37.648 38.487 -0.765 0.000 0.986 257 N HN 0.450 nan 8.380 nan 0.000 0.428 258 F N 1.668 121.577 119.950 -0.068 0.000 2.146 258 F HA 0.018 4.544 4.527 -0.000 0.000 0.298 258 F C 2.445 178.218 175.800 -0.045 0.000 1.096 258 F CA 0.738 58.719 58.000 -0.032 0.000 1.275 258 F CB -0.860 38.125 39.000 -0.026 0.000 1.008 258 F HN -0.013 nan 8.300 nan 0.000 0.480 259 A N 0.319 123.264 122.820 0.208 0.000 1.917 259 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 259 A C 2.391 179.947 177.584 -0.047 0.000 1.182 259 A CA 1.988 54.140 52.037 0.193 0.000 0.633 259 A CB -1.384 17.808 19.000 0.320 0.000 0.819 259 A HN 0.314 nan 8.150 nan 0.000 0.448 260 A N -0.953 121.819 122.820 -0.079 0.000 2.125 260 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 260 A C 2.111 179.608 177.584 -0.146 0.000 1.156 260 A CA 1.467 53.429 52.037 -0.123 0.000 0.671 260 A CB -0.325 18.543 19.000 -0.220 0.000 0.794 260 A HN 0.586 nan 8.150 nan 0.000 0.459 261 R N -1.140 119.284 120.500 -0.126 0.000 2.335 261 R HA 0.344 4.683 4.340 -0.000 0.000 0.210 261 R C 0.594 176.834 176.300 -0.100 0.000 0.892 261 R CA 0.414 56.462 56.100 -0.086 0.000 1.048 261 R CB 0.271 30.564 30.300 -0.010 0.000 1.067 261 R HN 0.370 nan 8.270 nan 0.000 0.524 262 A N 1.222 123.924 122.820 -0.196 0.000 2.363 262 A HA 0.242 4.562 4.320 -0.000 0.000 0.270 262 A C 0.456 177.826 177.584 -0.357 0.000 1.121 262 A CA -0.127 51.760 52.037 -0.251 0.000 0.800 262 A CB 0.535 19.360 19.000 -0.291 0.000 1.052 262 A HN -0.003 nan 8.150 nan 0.000 0.493 263 K N 1.527 121.842 120.400 -0.142 0.000 2.425 263 K HA 0.170 4.490 4.320 -0.000 0.000 0.201 263 K C 0.720 177.349 176.600 0.048 0.000 1.128 263 K CA 0.249 56.495 56.287 -0.069 0.000 1.000 263 K CB -0.019 32.465 32.500 -0.026 0.000 0.961 263 K HN 0.873 nan 8.250 nan 0.000 0.555 264 I N 1.216 121.861 120.570 0.125 0.000 2.720 264 I HA 0.276 4.446 4.170 -0.000 0.000 0.287 264 I C -2.326 173.975 176.117 0.307 0.000 1.090 264 I CA -2.124 59.289 61.300 0.189 0.000 1.384 264 I CB 0.419 38.520 38.000 0.169 0.000 1.420 264 I HN -0.229 nan 8.210 nan 0.000 0.575 265 P HA 0.184 nan 4.420 nan 0.000 0.268 265 P C -0.978 176.518 177.300 0.326 0.000 1.205 265 P CA -0.063 63.220 63.100 0.306 0.000 0.771 265 P CB 0.900 32.727 31.700 0.212 0.000 0.858 266 A N 3.026 126.029 122.820 0.305 0.000 2.422 266 A HA 0.610 4.930 4.320 -0.000 0.000 0.302 266 A C -1.524 176.001 177.584 -0.097 0.000 1.041 266 A CA -0.679 51.380 52.037 0.037 0.000 0.708 266 A CB 1.204 20.046 19.000 -0.263 0.000 1.257 266 A HN 0.491 nan 8.150 nan 0.000 0.414 267 L N 2.435 123.368 121.223 -0.483 0.000 2.298 267 L HA 0.790 5.130 4.340 -0.000 0.000 0.284 267 L C -1.538 175.151 176.870 -0.302 0.000 1.013 267 L CA -0.260 54.214 54.840 -0.610 0.000 0.824 267 L CB 0.307 41.619 42.059 -1.245 0.000 1.221 267 L HN 0.570 nan 8.230 nan 0.000 0.418 268 F N 2.389 122.148 119.950 -0.318 0.000 2.408 268 F HA 0.746 5.272 4.527 -0.001 0.000 0.325 268 F C 0.689 176.336 175.800 -0.255 0.000 1.082 268 F CA -0.068 57.769 58.000 -0.272 0.000 1.032 268 F CB 1.993 40.803 39.000 -0.316 0.000 1.259 268 F HN 0.582 nan 8.300 nan 0.000 0.503 269 S N 0.615 116.316 115.700 0.002 0.000 2.569 269 S HA 0.841 5.311 4.470 -0.000 0.000 0.280 269 S C -1.509 173.102 174.600 0.018 0.000 1.111 269 S CA -0.787 57.430 58.200 0.028 0.000 0.887 269 S CB 1.716 65.005 63.200 0.149 0.000 1.095 269 S HN 0.698 nan 8.310 nan 0.000 0.476 270 V N 0.880 120.816 119.914 0.037 0.000 2.888 270 V HA 0.838 4.958 4.120 -0.000 0.000 0.309 270 V C -0.068 176.115 176.094 0.148 0.000 1.114 270 V CA 0.026 62.350 62.300 0.039 0.000 0.940 270 V CB 1.973 33.732 31.823 -0.106 0.000 1.021 270 V HN 1.425 nan 8.190 nan 0.000 0.426 271 G N 4.697 113.577 108.800 0.134 0.000 2.370 271 G HA2 0.505 4.465 3.960 -0.000 0.000 0.317 271 G HA3 0.505 4.465 3.960 -0.000 0.000 0.317 271 G C 0.377 175.324 174.900 0.079 0.000 1.162 271 G CA -0.512 44.668 45.100 0.133 0.000 0.922 271 G HN 0.834 nan 8.290 nan 0.000 0.454 272 L N 1.919 123.136 121.223 -0.010 0.000 2.376 272 L HA 0.064 4.404 4.340 -0.000 0.000 0.219 272 L C 2.146 178.926 176.870 -0.149 0.000 1.133 272 L CA 0.859 55.572 54.840 -0.212 0.000 0.816 272 L CB -0.042 41.697 42.059 -0.534 0.000 0.933 272 L HN 0.543 nan 8.230 nan 0.000 0.449 273 M N -1.224 118.436 119.600 0.101 0.000 2.475 273 M HA 0.109 4.589 4.480 -0.000 0.000 0.283 273 M C -0.142 176.372 176.300 0.358 0.000 1.165 273 M CA -0.135 55.336 55.300 0.286 0.000 0.976 273 M CB 0.264 33.055 32.600 0.317 0.000 1.428 273 M HN -0.063 nan 8.290 nan 0.000 0.495 274 D N 2.224 122.814 120.400 0.317 0.000 2.358 274 D HA 0.005 4.645 4.640 -0.000 0.000 0.258 274 D C 0.415 176.982 176.300 0.445 0.000 1.223 274 D CA 0.381 54.581 54.000 0.333 0.000 0.886 274 D CB 0.650 41.635 40.800 0.308 0.000 1.120 274 D HN 0.310 nan 8.370 nan 0.000 0.482 275 N N 4.485 123.320 118.700 0.225 0.000 2.205 275 N HA -0.043 4.697 4.740 -0.000 0.000 0.201 275 N C 0.936 176.462 175.510 0.028 0.000 1.128 275 N CA -0.078 52.962 53.050 -0.016 0.000 0.867 275 N CB 0.201 38.472 38.487 -0.360 0.000 0.996 275 N HN 0.288 nan 8.380 nan 0.000 0.503 276 I N 0.365 120.954 120.570 0.032 0.000 2.556 276 I HA 0.093 4.262 4.170 -0.000 0.000 0.251 276 I C 0.175 176.372 176.117 0.134 0.000 1.105 276 I CA 0.175 61.423 61.300 -0.087 0.000 1.436 276 I CB -0.846 36.815 38.000 -0.566 0.000 1.139 276 I HN 0.068 nan 8.210 nan 0.000 0.438 277 C N 3.825 123.246 119.300 0.201 0.000 2.409 277 C HA 0.423 4.882 4.460 -0.000 0.000 0.297 277 C C -2.297 172.913 174.990 0.367 0.000 1.083 277 C CA -1.320 57.944 59.018 0.410 0.000 1.515 277 C CB 0.162 28.149 27.740 0.412 0.000 1.869 277 C HN 0.141 nan 8.230 nan 0.000 0.413 278 P HA 0.150 nan 4.420 nan 0.000 0.268 278 P C -1.968 175.445 177.300 0.189 0.000 1.205 278 P CA -0.825 62.465 63.100 0.317 0.000 0.771 278 P CB 0.360 32.245 31.700 0.308 0.000 0.858 279 P HA -0.218 nan 4.420 nan 0.000 0.216 279 P C 1.524 178.964 177.300 0.233 0.000 1.150 279 P CA 1.856 65.039 63.100 0.139 0.000 0.843 279 P CB -0.390 31.301 31.700 -0.015 0.000 0.787 280 S N -1.159 114.583 115.700 0.070 0.000 2.399 280 S HA -0.168 4.302 4.470 -0.000 0.000 0.231 280 S C 1.960 176.789 174.600 0.381 0.000 1.022 280 S CA 1.938 60.197 58.200 0.098 0.000 0.983 280 S CB -2.056 61.030 63.200 -0.190 0.000 0.803 280 S HN 0.336 nan 8.310 nan 0.000 0.480 281 T N -0.066 114.666 114.554 0.297 0.000 2.896 281 T HA 0.093 4.443 4.350 -0.000 0.000 0.263 281 T C 1.800 176.686 174.700 0.311 0.000 1.050 281 T CA 0.931 63.231 62.100 0.334 0.000 1.140 281 T CB -0.894 68.081 68.868 0.180 0.000 0.877 281 T HN 0.223 nan 8.240 nan 0.000 0.457 282 V N 0.486 120.563 119.914 0.273 0.000 2.307 282 V HA -0.014 4.106 4.120 -0.000 0.000 0.245 282 V C 2.396 178.574 176.094 0.141 0.000 1.045 282 V CA 1.581 64.005 62.300 0.207 0.000 1.024 282 V CB -0.959 30.944 31.823 0.132 0.000 0.651 282 V HN 0.361 nan 8.190 nan 0.000 0.449 283 F N 0.709 120.762 119.950 0.172 0.000 2.186 283 F HA -0.084 4.443 4.527 -0.001 0.000 0.299 283 F C 2.412 178.323 175.800 0.185 0.000 1.090 283 F CA 1.279 59.378 58.000 0.165 0.000 1.307 283 F CB -0.766 38.314 39.000 0.133 0.000 1.019 283 F HN 0.073 nan 8.300 nan 0.000 0.489 284 A N -0.012 123.054 122.820 0.411 0.000 1.883 284 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 284 A C 2.419 180.132 177.584 0.215 0.000 1.186 284 A CA 2.026 54.190 52.037 0.212 0.000 0.624 284 A CB -1.362 17.698 19.000 0.100 0.000 0.822 284 A HN 0.325 nan 8.150 nan 0.000 0.444 285 A N -1.663 121.286 122.820 0.216 0.000 1.898 285 A HA -0.078 4.241 4.320 -0.000 0.000 0.216 285 A C 2.167 179.829 177.584 0.131 0.000 1.181 285 A CA 1.683 53.857 52.037 0.228 0.000 0.620 285 A CB -0.851 18.326 19.000 0.295 0.000 0.819 285 A HN 0.741 nan 8.150 nan 0.000 0.442 286 Y N 1.605 121.765 120.300 -0.234 0.000 2.128 286 Y HA -0.236 4.314 4.550 -0.000 0.000 0.284 286 Y C 2.102 177.832 175.900 -0.282 0.000 1.154 286 Y CA 2.193 59.884 58.100 -0.683 0.000 1.149 286 Y CB -0.343 37.596 38.460 -0.869 0.000 0.976 286 Y HN 0.329 nan 8.280 nan 0.000 0.505 287 N N -0.858 117.744 118.700 -0.163 0.000 2.223 287 N HA -0.192 4.548 4.740 -0.000 0.000 0.185 287 N C 1.394 176.705 175.510 -0.331 0.000 1.016 287 N CA 1.509 54.401 53.050 -0.263 0.000 0.863 287 N CB -0.656 37.745 38.487 -0.144 0.000 0.983 287 N HN 0.460 nan 8.380 nan 0.000 0.429 288 Y N -0.558 119.656 120.300 -0.144 0.000 2.523 288 Y HA 0.071 4.621 4.550 -0.001 0.000 0.279 288 Y C 0.232 176.060 175.900 -0.121 0.000 1.139 288 Y CA -0.453 57.567 58.100 -0.133 0.000 1.296 288 Y CB -0.451 37.935 38.460 -0.124 0.000 1.045 288 Y HN 0.001 nan 8.280 nan 0.000 0.538 289 Y N 0.850 121.092 120.300 -0.097 0.000 2.802 289 Y HA 0.109 4.659 4.550 -0.000 0.000 0.333 289 Y C 1.157 176.999 175.900 -0.097 0.000 1.244 289 Y CA -0.198 57.851 58.100 -0.085 0.000 1.558 289 Y CB 0.745 39.104 38.460 -0.168 0.000 1.233 289 Y HN 0.093 nan 8.280 nan 0.000 0.547 290 A N 4.590 127.073 122.820 -0.563 0.000 2.348 290 A HA 0.348 4.668 4.320 -0.000 0.000 0.224 290 A C 1.113 178.547 177.584 -0.250 0.000 1.227 290 A CA 0.493 52.347 52.037 -0.305 0.000 0.885 290 A CB -0.507 18.353 19.000 -0.233 0.000 0.933 290 A HN 0.846 nan 8.150 nan 0.000 0.506 291 G N -0.016 108.579 108.800 -0.342 0.000 2.511 291 G HA2 0.520 4.480 3.960 -0.000 0.000 0.316 291 G HA3 0.520 4.480 3.960 -0.000 0.000 0.316 291 G C -3.020 172.013 174.900 0.222 0.000 1.210 291 G CA -1.744 43.372 45.100 0.027 0.000 0.969 291 G HN 0.044 nan 8.290 nan 0.000 0.492 292 P HA 0.200 nan 4.420 nan 0.000 0.265 292 P C -0.593 176.877 177.300 0.284 0.000 1.193 292 P CA 0.248 63.463 63.100 0.191 0.000 0.765 292 P CB 0.556 32.347 31.700 0.152 0.000 0.823 293 K N 0.913 121.455 120.400 0.238 0.000 2.551 293 K HA 0.639 4.959 4.320 -0.000 0.000 0.269 293 K C -1.200 175.576 176.600 0.293 0.000 0.949 293 K CA -0.953 55.490 56.287 0.260 0.000 0.849 293 K CB 2.310 34.893 32.500 0.139 0.000 1.411 293 K HN 0.287 nan 8.250 nan 0.000 0.432 294 E N 1.406 121.789 120.200 0.304 0.000 2.393 294 E HA 0.524 4.873 4.350 -0.000 0.000 0.273 294 E C -1.488 175.125 176.600 0.021 0.000 0.918 294 E CA -1.062 55.462 56.400 0.206 0.000 0.773 294 E CB 2.977 32.770 29.700 0.155 0.000 1.275 294 E HN 0.524 nan 8.360 nan 0.000 0.451 295 I N 1.186 121.603 120.570 -0.255 0.000 2.533 295 I HA 0.348 4.518 4.170 -0.000 0.000 0.290 295 I C -1.206 174.725 176.117 -0.310 0.000 1.056 295 I CA -0.762 60.235 61.300 -0.505 0.000 1.057 295 I CB 0.956 38.204 38.000 -1.254 0.000 1.240 295 I HN 0.291 nan 8.210 nan 0.000 0.423 296 R N 7.895 128.242 120.500 -0.255 0.000 2.265 296 R HA 0.557 4.897 4.340 -0.000 0.000 0.319 296 R C -1.066 174.946 176.300 -0.479 0.000 1.006 296 R CA -0.533 55.369 56.100 -0.331 0.000 0.880 296 R CB 1.153 31.314 30.300 -0.230 0.000 1.077 296 R HN 0.569 nan 8.270 nan 0.000 0.454 297 I N 3.609 123.843 120.570 -0.559 0.000 2.378 297 I HA 0.270 4.440 4.170 -0.000 0.000 0.291 297 I C -0.711 175.059 176.117 -0.579 0.000 0.992 297 I CA -0.808 60.259 61.300 -0.387 0.000 1.154 297 I CB 1.152 39.047 38.000 -0.174 0.000 1.315 297 I HN 0.393 nan 8.210 nan 0.000 0.448 298 Y N 7.057 127.318 120.300 -0.064 0.000 2.686 298 Y HA 0.318 4.868 4.550 -0.000 0.000 0.331 298 Y C -1.893 173.951 175.900 -0.094 0.000 0.996 298 Y CA -2.144 55.915 58.100 -0.068 0.000 1.293 298 Y CB 0.733 39.160 38.460 -0.056 0.000 1.092 298 Y HN 0.442 nan 8.280 nan 0.000 0.524 299 P HA -0.148 nan 4.420 nan 0.000 0.218 299 P C 0.352 177.511 177.300 -0.235 0.000 1.149 299 P CA 1.658 64.596 63.100 -0.271 0.000 0.817 299 P CB 0.153 31.526 31.700 -0.545 0.000 0.785 300 Y N -1.842 118.589 120.300 0.219 0.000 2.467 300 Y HA 0.248 4.798 4.550 -0.000 0.000 0.250 300 Y C 0.470 176.453 175.900 0.137 0.000 1.155 300 Y CA -0.662 57.548 58.100 0.183 0.000 1.249 300 Y CB -0.867 37.651 38.460 0.097 0.000 1.146 300 Y HN -0.098 nan 8.280 nan 0.000 0.524 301 N N 0.218 119.040 118.700 0.204 0.000 2.487 301 N HA 0.214 4.954 4.740 -0.000 0.000 0.292 301 N C -0.391 175.202 175.510 0.138 0.000 1.108 301 N CA -0.457 52.672 53.050 0.131 0.000 0.956 301 N CB 0.838 39.355 38.487 0.050 0.000 1.176 301 N HN 0.158 nan 8.380 nan 0.000 0.484 302 N N -0.418 118.353 118.700 0.118 0.000 2.592 302 N HA 0.075 4.814 4.740 -0.000 0.000 0.290 302 N C 0.614 176.205 175.510 0.136 0.000 1.364 302 N CA -0.442 52.697 53.050 0.148 0.000 0.878 302 N CB -0.022 38.544 38.487 0.131 0.000 1.104 302 N HN 0.545 nan 8.380 nan 0.000 0.485 303 H N 0.483 119.577 119.070 0.040 0.000 2.521 303 H HA -0.036 4.520 4.556 -0.001 0.000 0.286 303 H C 1.416 176.727 175.328 -0.027 0.000 1.034 303 H CA 1.046 57.104 56.048 0.016 0.000 1.278 303 H CB -0.021 29.741 29.762 0.001 0.000 1.386 303 H HN 0.525 nan 8.280 nan 0.000 0.567 304 E N 0.355 120.485 120.200 -0.117 0.000 2.265 304 E HA -0.070 4.280 4.350 -0.000 0.000 0.196 304 E C 1.523 177.984 176.600 -0.231 0.000 0.996 304 E CA 0.854 57.143 56.400 -0.184 0.000 0.832 304 E CB -0.681 28.952 29.700 -0.112 0.000 0.756 304 E HN 0.520 nan 8.360 nan 0.000 0.491 305 G N 0.705 109.388 108.800 -0.194 0.000 2.611 305 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.301 305 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.301 305 G C 1.005 175.583 174.900 -0.536 0.000 1.233 305 G CA 1.009 45.967 45.100 -0.237 0.000 0.993 305 G HN 0.647 nan 8.290 nan 0.000 0.553 306 G N 0.493 108.755 108.800 -0.896 0.000 2.880 306 G HA2 0.490 4.450 3.960 -0.000 0.000 0.209 306 G HA3 0.490 4.450 3.960 -0.000 0.000 0.209 306 G C 1.882 176.495 174.900 -0.478 0.000 1.157 306 G CA 1.537 45.826 45.100 -1.351 0.000 0.779 306 G HN 2.494 nan 8.290 nan 0.000 0.539 307 G N 0.635 109.251 108.800 -0.307 0.000 2.634 307 G HA2 -0.376 3.583 3.960 -0.000 0.000 0.309 307 G HA3 -0.376 3.583 3.960 -0.000 0.000 0.309 307 G C 1.486 176.317 174.900 -0.115 0.000 1.265 307 G CA 0.851 45.852 45.100 -0.165 0.000 0.998 307 G HN 0.542 nan 8.290 nan 0.000 0.551 308 S N 0.210 115.881 115.700 -0.047 0.000 2.453 308 S HA 0.116 4.585 4.470 -0.000 0.000 0.231 308 S C 2.027 176.590 174.600 -0.062 0.000 1.005 308 S CA 1.803 59.948 58.200 -0.092 0.000 0.949 308 S CB -0.254 62.888 63.200 -0.096 0.000 0.774 308 S HN 0.422 nan 8.310 nan 0.000 0.510 309 F N 1.941 121.838 119.950 -0.088 0.000 2.134 309 F HA -0.130 4.397 4.527 -0.001 0.000 0.299 309 F C 2.698 178.506 175.800 0.013 0.000 1.097 309 F CA 1.303 59.294 58.000 -0.014 0.000 1.264 309 F CB -0.575 38.438 39.000 0.023 0.000 1.001 309 F HN 0.157 nan 8.300 nan 0.000 0.479 310 Q N 0.627 120.515 119.800 0.147 0.000 2.119 310 Q HA -0.089 4.251 4.340 -0.000 0.000 0.201 310 Q C 2.123 178.143 176.000 0.033 0.000 0.972 310 Q CA 1.647 57.518 55.803 0.113 0.000 0.847 310 Q CB -0.509 28.235 28.738 0.010 0.000 0.903 310 Q HN 0.310 nan 8.270 nan 0.000 0.433 311 A N -0.521 122.245 122.820 -0.089 0.000 1.908 311 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 311 A C 2.257 179.844 177.584 0.004 0.000 1.181 311 A CA 1.694 53.592 52.037 -0.233 0.000 0.627 311 A CB -0.883 17.766 19.000 -0.585 0.000 0.818 311 A HN 0.276 nan 8.150 nan 0.000 0.445 312 V N 0.275 120.216 119.914 0.045 0.000 2.295 312 V HA -0.225 3.894 4.120 -0.000 0.000 0.246 312 V C 2.576 178.755 176.094 0.141 0.000 1.049 312 V CA 2.144 64.500 62.300 0.094 0.000 1.024 312 V CB -0.734 31.108 31.823 0.030 0.000 0.648 312 V HN 0.514 nan 8.190 nan 0.000 0.447 313 E N 0.051 120.341 120.200 0.150 0.000 2.118 313 E HA -0.263 4.087 4.350 -0.000 0.000 0.195 313 E C 2.259 178.983 176.600 0.207 0.000 0.992 313 E CA 1.484 57.987 56.400 0.172 0.000 0.804 313 E CB -0.309 29.489 29.700 0.163 0.000 0.741 313 E HN 0.711 nan 8.360 nan 0.000 0.458 314 Q N 0.039 119.963 119.800 0.206 0.000 2.083 314 Q HA -0.064 4.275 4.340 -0.000 0.000 0.198 314 Q C 2.387 178.649 176.000 0.437 0.000 0.969 314 Q CA 1.122 57.104 55.803 0.298 0.000 0.838 314 Q CB 0.024 28.971 28.738 0.349 0.000 0.900 314 Q HN 0.092 nan 8.270 nan 0.000 0.436 315 V N 1.455 121.609 119.914 0.402 0.000 2.343 315 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 315 V C 2.010 178.294 176.094 0.316 0.000 1.051 315 V CA 1.802 64.341 62.300 0.397 0.000 1.036 315 V CB -0.440 31.543 31.823 0.267 0.000 0.654 315 V HN 0.299 nan 8.190 nan 0.000 0.451 316 K N -0.637 119.914 120.400 0.250 0.000 2.057 316 K HA -0.167 4.152 4.320 -0.000 0.000 0.206 316 K C 2.126 178.849 176.600 0.205 0.000 1.050 316 K CA 1.775 58.181 56.287 0.199 0.000 0.935 316 K CB -0.370 32.231 32.500 0.168 0.000 0.715 316 K HN 0.461 nan 8.250 nan 0.000 0.439 317 F N 1.916 121.920 119.950 0.091 0.000 2.134 317 F HA -0.173 4.354 4.527 -0.000 0.000 0.299 317 F C 1.789 177.575 175.800 -0.024 0.000 1.097 317 F CA 1.330 59.354 58.000 0.039 0.000 1.264 317 F CB -0.056 38.969 39.000 0.041 0.000 1.001 317 F HN -0.114 nan 8.300 nan 0.000 0.479 318 L N 0.139 121.452 121.223 0.150 0.000 2.109 318 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 318 L C 2.548 179.385 176.870 -0.055 0.000 1.086 318 L CA 1.322 56.108 54.840 -0.089 0.000 0.760 318 L CB -0.738 41.431 42.059 0.182 0.000 0.910 318 L HN 0.110 nan 8.230 nan 0.000 0.437 319 K N 1.019 121.500 120.400 0.135 0.000 2.032 319 K HA -0.269 4.051 4.320 -0.000 0.000 0.209 319 K C 2.241 178.866 176.600 0.042 0.000 1.048 319 K CA 1.748 58.121 56.287 0.145 0.000 0.927 319 K CB -0.003 32.590 32.500 0.154 0.000 0.712 319 K HN 0.092 nan 8.250 nan 0.000 0.441 320 K N 0.506 120.885 120.400 -0.034 0.000 2.057 320 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 320 K C 2.241 178.743 176.600 -0.163 0.000 1.049 320 K CA 1.169 57.406 56.287 -0.083 0.000 0.931 320 K CB -0.169 32.272 32.500 -0.097 0.000 0.714 320 K HN 0.123 nan 8.250 nan 0.000 0.440 321 L N 0.476 121.484 121.223 -0.358 0.000 2.042 321 L HA -0.121 4.218 4.340 -0.000 0.000 0.210 321 L C 1.591 178.364 176.870 -0.161 0.000 1.076 321 L CA 1.776 56.356 54.840 -0.432 0.000 0.749 321 L CB -0.418 41.148 42.059 -0.822 0.000 0.893 321 L HN 0.137 nan 8.230 nan 0.000 0.432 322 F N -0.314 119.613 119.950 -0.038 0.000 2.797 322 F HA 0.234 4.760 4.527 -0.001 0.000 0.302 322 F C 1.471 177.264 175.800 -0.012 0.000 1.130 322 F CA -0.618 57.375 58.000 -0.011 0.000 1.387 322 F CB -0.783 38.226 39.000 0.015 0.000 1.107 322 F HN 0.176 nan 8.300 nan 0.000 0.577 323 E N 0.000 120.281 120.200 0.135 0.000 2.725 323 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 323 E CA 0.000 56.446 56.400 0.077 0.000 0.976 323 E CB 0.000 29.728 29.700 0.046 0.000 0.812 323 E HN 0.000 nan 8.360 nan 0.000 0.440