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 2czk_1_A DATA FIRST_RESID 15 DATA SEQUENCE PWEECFQAAV QLALRAGQII RKALTEEXXX XXXXXXXDLV TETDHLVEDL DATA SEQUENCE IISELRERFP SHRFIAEXXX XXXAKcVLTH SPTWIIDPID GTCNFVHRFP DATA SEQUENCE TVAVSIGFAV RQELEFGVIY HCTEERLYTG RRGRGAFCNG QRLRVSGETD DATA SEQUENCE LSKALVLTEI GPKRDPATLK LFLSNMERLL HAKAHGVRVI GSSTLALCHL DATA SEQUENCE ASGAADAYYQ FGLHcWDLAA ATVIIREAGG IVIDTSGGPL DLMACRVVAA DATA SEQUENCE STREMAMLIA QALQTINYG 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 15 P HA 0.000 nan 4.420 nan 0.000 0.216 15 P C 0.000 177.610 177.300 0.516 0.000 1.155 15 P CA 0.000 63.323 63.100 0.372 0.000 0.800 15 P CB 0.000 31.924 31.700 0.374 0.000 0.726 16 W N 0.029 121.433 121.300 0.173 0.000 3.553 16 W HA 0.172 4.832 4.660 0.000 0.000 0.391 16 W C 1.223 177.823 176.519 0.136 0.000 1.619 16 W CA 0.195 57.642 57.345 0.171 0.000 1.382 16 W CB 0.540 30.064 29.460 0.107 0.000 1.483 16 W HN 0.521 nan 8.180 nan 0.000 0.638 17 E N 1.288 121.575 120.200 0.145 0.000 2.464 17 E HA -0.391 3.959 4.350 0.000 0.000 0.250 17 E C 1.786 178.485 176.600 0.165 0.000 1.063 17 E CA 3.273 59.750 56.400 0.128 0.000 1.155 17 E CB -0.896 29.044 29.700 0.400 0.000 1.041 17 E HN 0.456 nan 8.360 nan 0.000 0.495 18 E N -1.220 119.116 120.200 0.226 0.000 2.070 18 E HA -0.239 4.111 4.350 0.000 0.000 0.197 18 E C 2.201 178.938 176.600 0.228 0.000 1.004 18 E CA 1.874 58.413 56.400 0.232 0.000 0.805 18 E CB -0.260 29.626 29.700 0.311 0.000 0.744 18 E HN 0.523 nan 8.360 nan 0.000 0.451 19 C N 0.079 119.451 119.300 0.120 0.000 2.446 19 C HA -0.090 4.370 4.460 0.000 0.000 0.277 19 C C 2.379 177.465 174.990 0.160 0.000 1.275 19 C CA 0.385 59.433 59.018 0.050 0.000 1.727 19 C CB -1.286 26.209 27.740 -0.409 0.000 2.010 19 C HN 0.541 nan 8.230 nan 0.000 0.486 20 F N 1.981 121.770 119.950 -0.269 0.000 2.091 20 F HA -0.232 4.295 4.527 0.000 0.000 0.299 20 F C 2.520 178.105 175.800 -0.358 0.000 1.103 20 F CA 1.899 59.393 58.000 -0.844 0.000 1.228 20 F CB -0.488 37.907 39.000 -1.009 0.000 0.984 20 F HN 0.178 nan 8.300 nan 0.000 0.477 21 Q N 0.476 120.124 119.800 -0.254 0.000 2.079 21 Q HA -0.097 4.243 4.340 0.000 0.000 0.200 21 Q C 2.556 178.449 176.000 -0.178 0.000 0.974 21 Q CA 1.537 57.201 55.803 -0.231 0.000 0.840 21 Q CB -1.239 27.479 28.738 -0.034 0.000 0.898 21 Q HN 0.541 nan 8.270 nan 0.000 0.430 22 A N 1.026 123.830 122.820 -0.027 0.000 1.902 22 A HA -0.113 4.208 4.320 0.000 0.000 0.217 22 A C 2.321 179.882 177.584 -0.037 0.000 1.181 22 A CA 2.040 54.095 52.037 0.030 0.000 0.623 22 A CB -0.715 18.417 19.000 0.220 0.000 0.818 22 A HN 0.362 nan 8.150 nan 0.000 0.443 23 A N -0.591 122.226 122.820 -0.006 0.000 1.877 23 A HA 0.003 4.323 4.320 0.000 0.000 0.216 23 A C 2.252 179.761 177.584 -0.124 0.000 1.186 23 A CA 1.786 53.848 52.037 0.041 0.000 0.620 23 A CB -1.006 18.211 19.000 0.362 0.000 0.822 23 A HN 0.375 nan 8.150 nan 0.000 0.443 24 V N 0.097 119.809 119.914 -0.337 0.000 2.233 24 V HA -0.303 3.817 4.120 0.000 0.000 0.247 24 V C 2.779 178.744 176.094 -0.215 0.000 1.050 24 V CA 2.198 64.302 62.300 -0.327 0.000 1.010 24 V CB -0.808 30.747 31.823 -0.447 0.000 0.637 24 V HN 0.557 nan 8.190 nan 0.000 0.444 25 Q N -0.863 118.825 119.800 -0.187 0.000 2.152 25 Q HA -0.174 4.167 4.340 0.000 0.000 0.206 25 Q C 2.221 178.140 176.000 -0.135 0.000 0.985 25 Q CA 1.407 57.123 55.803 -0.145 0.000 0.863 25 Q CB -0.517 28.156 28.738 -0.108 0.000 0.904 25 Q HN 0.410 nan 8.270 nan 0.000 0.422 26 L N -0.041 121.113 121.223 -0.116 0.000 2.072 26 L HA -0.060 4.280 4.340 0.000 0.000 0.205 26 L C 2.306 179.114 176.870 -0.102 0.000 1.079 26 L CA 1.583 56.363 54.840 -0.100 0.000 0.752 26 L CB -1.616 40.389 42.059 -0.091 0.000 0.906 26 L HN 0.100 nan 8.230 nan 0.000 0.436 27 A N -0.066 122.693 122.820 -0.102 0.000 1.883 27 A HA -0.214 4.106 4.320 0.000 0.000 0.217 27 A C 2.352 179.772 177.584 -0.274 0.000 1.186 27 A CA 1.681 53.659 52.037 -0.098 0.000 0.624 27 A CB -0.688 18.282 19.000 -0.049 0.000 0.822 27 A HN 0.390 nan 8.150 nan 0.000 0.444 28 L N -1.341 119.653 121.223 -0.382 0.000 1.976 28 L HA -0.198 4.142 4.340 0.000 0.000 0.209 28 L C 2.769 179.451 176.870 -0.314 0.000 1.071 28 L CA 1.905 56.416 54.840 -0.549 0.000 0.746 28 L CB -0.546 41.284 42.059 -0.382 0.000 0.890 28 L HN 0.443 nan 8.230 nan 0.000 0.432 29 R N 0.674 121.063 120.500 -0.185 0.000 2.117 29 R HA -0.189 4.151 4.340 0.000 0.000 0.243 29 R C 2.157 178.411 176.300 -0.076 0.000 1.143 29 R CA 1.725 57.760 56.100 -0.110 0.000 0.968 29 R CB -0.541 29.707 30.300 -0.087 0.000 0.863 29 R HN 0.359 nan 8.270 nan 0.000 0.444 30 A N -0.235 122.539 122.820 -0.076 0.000 1.858 30 A HA -0.005 4.315 4.320 0.000 0.000 0.216 30 A C 2.473 180.079 177.584 0.037 0.000 1.190 30 A CA 1.601 53.628 52.037 -0.018 0.000 0.617 30 A CB -1.557 17.439 19.000 -0.007 0.000 0.827 30 A HN 0.551 nan 8.150 nan 0.000 0.443 31 G N -0.846 107.978 108.800 0.041 0.000 2.469 31 G HA2 -0.337 3.623 3.960 0.000 0.000 0.220 31 G HA3 -0.337 3.623 3.960 0.000 0.000 0.220 31 G C 1.640 176.652 174.900 0.187 0.000 1.136 31 G CA 1.267 46.512 45.100 0.243 0.000 0.759 31 G HN 0.656 nan 8.290 nan 0.000 0.562 32 Q N 0.062 119.908 119.800 0.076 0.000 2.050 32 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 32 Q C 2.566 178.603 176.000 0.060 0.000 0.980 32 Q CA 1.784 57.625 55.803 0.063 0.000 0.840 32 Q CB -0.283 28.460 28.738 0.008 0.000 0.898 32 Q HN 0.621 nan 8.270 nan 0.000 0.424 33 I N -0.841 119.757 120.570 0.047 0.000 2.286 33 I HA -0.188 3.982 4.170 0.000 0.000 0.248 33 I C 2.153 178.324 176.117 0.092 0.000 1.115 33 I CA 1.486 62.816 61.300 0.051 0.000 1.392 33 I CB -0.452 37.566 38.000 0.031 0.000 1.065 33 I HN 0.396 nan 8.210 nan 0.000 0.418 34 I N -0.002 120.646 120.570 0.129 0.000 2.500 34 I HA -0.126 4.044 4.170 0.000 0.000 0.252 34 I C 2.527 178.725 176.117 0.136 0.000 1.142 34 I CA 0.973 62.400 61.300 0.211 0.000 1.451 34 I CB -0.278 37.889 38.000 0.278 0.000 1.093 34 I HN 0.229 nan 8.210 nan 0.000 0.430 35 R N 1.934 122.498 120.500 0.107 0.000 2.066 35 R HA -0.174 4.166 4.340 0.000 0.000 0.232 35 R C 2.328 178.638 176.300 0.017 0.000 1.131 35 R CA 1.816 57.950 56.100 0.058 0.000 0.955 35 R CB -0.758 29.597 30.300 0.092 0.000 0.851 35 R HN 0.306 nan 8.270 nan 0.000 0.432 36 K N -0.016 120.405 120.400 0.036 0.000 2.057 36 K HA -0.049 4.271 4.320 0.000 0.000 0.207 36 K C 1.727 178.333 176.600 0.010 0.000 1.049 36 K CA 1.481 57.780 56.287 0.019 0.000 0.931 36 K CB -0.257 32.258 32.500 0.025 0.000 0.714 36 K HN 0.261 nan 8.250 nan 0.000 0.440 37 A N 0.897 123.741 122.820 0.041 0.000 2.070 37 A HA -0.116 4.204 4.320 0.000 0.000 0.220 37 A C 1.855 179.408 177.584 -0.052 0.000 1.159 37 A CA 0.946 53.020 52.037 0.062 0.000 0.656 37 A CB -0.251 18.877 19.000 0.214 0.000 0.800 37 A HN 0.260 nan 8.150 nan 0.000 0.453 38 L N 0.367 121.493 121.223 -0.161 0.000 2.478 38 L HA -0.049 4.291 4.340 0.000 0.000 0.223 38 L C 2.717 179.498 176.870 -0.150 0.000 1.140 38 L CA 1.946 56.610 54.840 -0.292 0.000 0.842 38 L CB -1.036 40.830 42.059 -0.322 0.000 0.953 38 L HN 0.658 nan 8.230 nan 0.000 0.452 39 T N -2.780 111.725 114.554 -0.080 0.000 2.680 39 T HA -0.223 4.128 4.350 0.000 0.000 0.268 39 T C 0.965 175.639 174.700 -0.044 0.000 1.033 39 T CA 1.494 63.565 62.100 -0.049 0.000 1.152 39 T CB -0.004 68.849 68.868 -0.025 0.000 0.859 39 T HN 0.264 nan 8.240 nan 0.000 0.452 40 E N -0.463 119.713 120.200 -0.041 0.000 2.446 40 E HA 0.388 4.738 4.350 0.000 0.000 0.276 40 E C -0.621 175.965 176.600 -0.024 0.000 0.969 40 E CA -0.941 55.442 56.400 -0.028 0.000 0.800 40 E CB 1.269 30.961 29.700 -0.014 0.000 1.341 40 E HN 0.176 nan 8.360 nan 0.000 0.460 53 L N 1.376 122.580 121.223 -0.031 0.000 2.667 53 L HA 0.347 4.687 4.340 0.000 0.000 0.232 53 L C 0.861 177.694 176.870 -0.062 0.000 1.138 53 L CA 0.465 55.276 54.840 -0.048 0.000 0.921 53 L CB 0.545 42.586 42.059 -0.031 0.000 1.180 53 L HN -0.096 nan 8.230 nan 0.000 0.487 54 V N 0.088 119.978 119.914 -0.039 0.000 2.847 54 V HA 0.087 4.207 4.120 0.000 0.000 0.364 54 V C 1.459 177.417 176.094 -0.227 0.000 1.374 54 V CA 0.404 62.682 62.300 -0.038 0.000 1.542 54 V CB 0.052 31.982 31.823 0.179 0.000 1.471 54 V HN 0.311 nan 8.190 nan 0.000 0.557 55 T N -0.705 113.689 114.554 -0.268 0.000 3.174 55 T HA 0.200 4.550 4.350 0.000 0.000 0.269 55 T C 1.188 175.554 174.700 -0.557 0.000 1.017 55 T CA 0.135 62.002 62.100 -0.389 0.000 0.899 55 T CB 0.159 68.849 68.868 -0.296 0.000 1.077 55 T HN 0.654 nan 8.240 nan 0.000 0.552 56 E N 0.195 120.163 120.200 -0.387 0.000 2.201 56 E HA -0.006 4.344 4.350 0.000 0.000 0.193 56 E C 2.294 178.748 176.600 -0.243 0.000 0.957 56 E CA 1.200 57.394 56.400 -0.344 0.000 0.858 56 E CB 0.105 29.709 29.700 -0.160 0.000 0.816 56 E HN 0.589 nan 8.360 nan 0.000 0.475 57 T N 0.438 114.877 114.554 -0.191 0.000 2.833 57 T HA -0.222 4.128 4.350 0.000 0.000 0.269 57 T C 1.715 176.326 174.700 -0.149 0.000 1.054 57 T CA 1.411 63.443 62.100 -0.114 0.000 1.135 57 T CB -0.277 68.568 68.868 -0.038 0.000 0.869 57 T HN 0.047 nan 8.240 nan 0.000 0.466 58 D N 1.349 121.589 120.400 -0.267 0.000 2.106 58 D HA -0.231 4.409 4.640 0.000 0.000 0.191 58 D C 1.933 178.213 176.300 -0.033 0.000 0.997 58 D CA 1.673 55.553 54.000 -0.200 0.000 0.834 58 D CB -0.302 40.342 40.800 -0.259 0.000 0.956 58 D HN 0.452 nan 8.370 nan 0.000 0.448 59 H N 0.449 119.440 119.070 -0.131 0.000 2.267 59 H HA -0.114 4.442 4.556 0.000 0.000 0.297 59 H C 2.147 177.416 175.328 -0.099 0.000 1.080 59 H CA 1.101 57.081 56.048 -0.113 0.000 1.278 59 H CB -1.145 28.558 29.762 -0.097 0.000 1.365 59 H HN 0.191 nan 8.280 nan 0.000 0.489 60 L N 0.669 121.923 121.223 0.051 0.000 2.064 60 L HA -0.184 4.156 4.340 0.000 0.000 0.216 60 L C 2.265 179.122 176.870 -0.022 0.000 1.077 60 L CA 1.327 56.167 54.840 -0.000 0.000 0.766 60 L CB -0.812 41.240 42.059 -0.012 0.000 0.890 60 L HN 0.085 nan 8.230 nan 0.000 0.435 61 V N -0.489 119.410 119.914 -0.025 0.000 2.323 61 V HA -0.237 3.884 4.120 0.000 0.000 0.244 61 V C 2.577 178.642 176.094 -0.049 0.000 1.041 61 V CA 1.907 64.189 62.300 -0.031 0.000 1.025 61 V CB -0.602 31.208 31.823 -0.021 0.000 0.656 61 V HN 0.585 nan 8.190 nan 0.000 0.451 62 E N -0.421 119.748 120.200 -0.051 0.000 2.204 62 E HA -0.259 4.091 4.350 0.000 0.000 0.194 62 E C 1.900 178.431 176.600 -0.116 0.000 0.989 62 E CA 1.097 57.448 56.400 -0.082 0.000 0.824 62 E CB -0.040 29.607 29.700 -0.089 0.000 0.756 62 E HN 0.566 nan 8.360 nan 0.000 0.477 63 D N 0.274 120.618 120.400 -0.093 0.000 2.123 63 D HA -0.129 4.511 4.640 0.000 0.000 0.200 63 D C 2.137 178.364 176.300 -0.121 0.000 0.976 63 D CA 0.384 54.317 54.000 -0.112 0.000 0.831 63 D CB 0.090 40.846 40.800 -0.073 0.000 0.974 63 D HN 0.197 nan 8.370 nan 0.000 0.469 64 L N 1.130 122.296 121.223 -0.095 0.000 1.961 64 L HA -0.124 4.216 4.340 0.000 0.000 0.210 64 L C 2.375 179.168 176.870 -0.128 0.000 1.072 64 L CA 1.518 56.301 54.840 -0.096 0.000 0.749 64 L CB -0.902 41.115 42.059 -0.070 0.000 0.889 64 L HN -0.001 nan 8.230 nan 0.000 0.432 65 I N -0.497 119.997 120.570 -0.127 0.000 2.091 65 I HA -0.381 3.790 4.170 0.000 0.000 0.239 65 I C 2.490 178.458 176.117 -0.248 0.000 1.061 65 I CA 2.099 63.305 61.300 -0.156 0.000 1.317 65 I CB -0.409 37.526 38.000 -0.108 0.000 1.031 65 I HN 0.291 nan 8.210 nan 0.000 0.401 66 I N 0.387 120.771 120.570 -0.310 0.000 2.202 66 I HA -0.255 3.915 4.170 0.000 0.000 0.242 66 I C 2.743 178.574 176.117 -0.476 0.000 1.091 66 I CA 1.658 62.618 61.300 -0.567 0.000 1.368 66 I CB -0.478 37.157 38.000 -0.608 0.000 1.058 66 I HN 0.338 nan 8.210 nan 0.000 0.410 67 S N -0.010 115.512 115.700 -0.296 0.000 2.440 67 S HA -0.262 4.208 4.470 0.000 0.000 0.238 67 S C 1.788 176.283 174.600 -0.174 0.000 1.010 67 S CA 1.578 59.651 58.200 -0.212 0.000 0.972 67 S CB -0.413 62.698 63.200 -0.149 0.000 0.774 67 S HN 0.570 nan 8.310 nan 0.000 0.501 68 E N 0.245 120.338 120.200 -0.179 0.000 2.102 68 E HA 0.056 4.407 4.350 0.000 0.000 0.190 68 E C 1.630 178.156 176.600 -0.124 0.000 0.971 68 E CA 0.371 56.686 56.400 -0.142 0.000 0.821 68 E CB -0.041 29.582 29.700 -0.129 0.000 0.777 68 E HN 0.418 nan 8.360 nan 0.000 0.460 69 L N 0.951 122.103 121.223 -0.119 0.000 2.156 69 L HA 0.010 4.350 4.340 0.000 0.000 0.208 69 L C 2.441 179.484 176.870 0.289 0.000 1.095 69 L CA 1.237 56.123 54.840 0.075 0.000 0.770 69 L CB -0.454 41.500 42.059 -0.174 0.000 0.914 69 L HN 0.038 nan 8.230 nan 0.000 0.439 70 R N -0.458 120.131 120.500 0.148 0.000 2.280 70 R HA -0.148 4.192 4.340 0.000 0.000 0.207 70 R C 1.729 178.074 176.300 0.074 0.000 1.043 70 R CA 0.819 57.055 56.100 0.227 0.000 1.006 70 R CB 0.209 30.459 30.300 -0.082 0.000 0.885 70 R HN 0.249 nan 8.270 nan 0.000 0.467 71 E N -0.571 119.606 120.200 -0.038 0.000 2.473 71 E HA 0.077 4.427 4.350 0.000 0.000 0.204 71 E C 1.111 177.591 176.600 -0.199 0.000 0.994 71 E CA 0.270 56.613 56.400 -0.095 0.000 0.945 71 E CB 0.455 30.094 29.700 -0.103 0.000 0.990 71 E HN 0.181 nan 8.360 nan 0.000 0.493 72 R N -0.918 119.376 120.500 -0.344 0.000 2.307 72 R HA 0.229 4.569 4.340 0.000 0.000 0.200 72 R C -0.405 175.158 176.300 -1.229 0.000 0.893 72 R CA 0.202 55.829 56.100 -0.788 0.000 1.042 72 R CB 0.704 30.396 30.300 -1.012 0.000 1.059 72 R HN 0.025 nan 8.270 nan 0.000 0.530 73 F N 0.848 120.732 119.950 -0.108 0.000 2.708 73 F HA 0.299 4.826 4.527 0.000 0.000 0.344 73 F C -1.842 173.868 175.800 -0.149 0.000 1.447 73 F CA -2.295 55.508 58.000 -0.328 0.000 1.140 73 F CB 1.381 39.824 39.000 -0.930 0.000 1.657 73 F HN -0.204 nan 8.300 nan 0.000 0.598 74 P HA -0.227 nan 4.420 nan 0.000 0.218 74 P C 1.378 178.782 177.300 0.174 0.000 1.146 74 P CA 1.801 64.969 63.100 0.112 0.000 0.820 74 P CB 0.167 31.899 31.700 0.054 0.000 0.778 75 S N -2.627 113.190 115.700 0.196 0.000 2.562 75 S HA -0.027 4.443 4.470 0.000 0.000 0.221 75 S C 0.923 175.729 174.600 0.344 0.000 0.975 75 S CA -0.364 57.983 58.200 0.245 0.000 0.918 75 S CB -1.223 62.121 63.200 0.240 0.000 0.772 75 S HN 0.316 nan 8.310 nan 0.000 0.531 76 H N 1.112 120.294 119.070 0.187 0.000 2.603 76 H HA 0.412 4.968 4.556 0.000 0.000 0.370 76 H C 0.423 175.710 175.328 -0.069 0.000 1.225 76 H CA -0.666 55.431 56.048 0.081 0.000 1.410 76 H CB 0.590 30.458 29.762 0.175 0.000 1.495 76 H HN 0.163 nan 8.280 nan 0.000 0.602 77 R N 0.763 121.216 120.500 -0.078 0.000 2.856 77 R HA 0.424 4.765 4.340 0.000 0.000 0.258 77 R C -1.294 174.810 176.300 -0.328 0.000 1.066 77 R CA -0.794 55.261 56.100 -0.076 0.000 1.045 77 R CB 1.351 31.655 30.300 0.006 0.000 1.178 77 R HN 0.355 nan 8.270 nan 0.000 0.499 78 F N 0.653 120.739 119.950 0.226 0.000 2.569 78 F HA 0.523 5.050 4.527 0.000 0.000 0.312 78 F C -0.152 175.752 175.800 0.173 0.000 1.109 78 F CA -0.654 57.488 58.000 0.237 0.000 0.919 78 F CB 1.671 40.781 39.000 0.184 0.000 1.211 78 F HN 0.110 nan 8.300 nan 0.000 0.446 79 I N 2.709 123.495 120.570 0.360 0.000 2.436 79 I HA 0.838 5.008 4.170 0.000 0.000 0.289 79 I C -0.398 175.911 176.117 0.321 0.000 1.010 79 I CA -0.424 61.057 61.300 0.302 0.000 1.098 79 I CB 1.672 39.829 38.000 0.261 0.000 1.266 79 I HN 0.798 nan 8.210 nan 0.000 0.434 80 A N 5.430 128.385 122.820 0.226 0.000 2.467 80 A HA 0.638 4.959 4.320 0.000 0.000 0.301 80 A C -1.553 175.782 177.584 -0.414 0.000 1.126 80 A CA -0.560 51.430 52.037 -0.078 0.000 0.632 80 A CB 1.875 20.820 19.000 -0.091 0.000 1.331 80 A HN 0.656 nan 8.150 nan 0.000 0.482 89 K N -0.919 119.555 120.400 0.122 0.000 2.638 89 K HA 0.293 4.613 4.320 0.000 0.000 0.207 89 K C 0.642 177.320 176.600 0.130 0.000 1.429 89 K CA 0.491 56.864 56.287 0.143 0.000 0.957 89 K CB -0.310 32.319 32.500 0.215 0.000 1.733 89 K HN 0.691 nan 8.250 nan 0.000 0.474 90 c N 3.377 122.063 118.600 0.142 0.000 2.262 90 c HA 0.108 4.678 4.570 0.000 0.000 0.410 90 c C 0.109 174.218 174.090 0.032 0.000 1.495 90 c CA 0.325 56.704 56.329 0.083 0.000 1.410 90 c CB -1.652 40.849 42.510 -0.015 0.000 2.542 90 c HN 0.278 nan 8.230 nan 0.000 0.624 91 V N 8.438 128.372 119.914 0.034 0.000 2.454 91 V HA 0.199 4.319 4.120 0.000 0.000 0.267 91 V C -0.097 175.987 176.094 -0.016 0.000 0.993 91 V CA -0.478 61.825 62.300 0.006 0.000 0.836 91 V CB 0.963 32.798 31.823 0.021 0.000 1.055 91 V HN 0.666 nan 8.190 nan 0.000 0.452 92 L N 5.447 126.636 121.223 -0.056 0.000 2.410 92 L HA 0.553 4.893 4.340 0.000 0.000 0.273 92 L C 0.962 177.744 176.870 -0.147 0.000 1.144 92 L CA 1.084 55.861 54.840 -0.105 0.000 0.863 92 L CB 1.280 43.254 42.059 -0.141 0.000 1.140 92 L HN 0.841 nan 8.230 nan 0.000 0.463 93 T N 0.330 114.796 114.554 -0.146 0.000 2.876 93 T HA 0.328 4.678 4.350 0.000 0.000 0.277 93 T C 1.029 175.575 174.700 -0.256 0.000 0.997 93 T CA -0.340 61.672 62.100 -0.147 0.000 0.966 93 T CB 0.535 69.381 68.868 -0.037 0.000 1.312 93 T HN 0.583 nan 8.240 nan 0.000 0.598 94 H N -0.088 118.932 119.070 -0.083 0.000 2.551 94 H HA 0.232 4.788 4.556 0.000 0.000 0.266 94 H C 0.961 176.214 175.328 -0.124 0.000 0.964 94 H CA 0.332 56.319 56.048 -0.102 0.000 1.180 94 H CB 0.035 29.755 29.762 -0.070 0.000 1.408 94 H HN 0.659 nan 8.280 nan 0.000 0.563 95 S N 2.699 118.389 115.700 -0.018 0.000 2.601 95 S HA 0.176 4.646 4.470 0.000 0.000 0.271 95 S C -2.510 171.964 174.600 -0.210 0.000 1.305 95 S CA -1.623 56.539 58.200 -0.063 0.000 1.022 95 S CB 1.318 64.513 63.200 -0.007 0.000 0.940 95 S HN 0.066 nan 8.310 nan 0.000 0.525 96 P HA 0.055 nan 4.420 nan 0.000 0.257 96 P C -0.131 176.835 177.300 -0.557 0.000 1.189 96 P CA 0.377 63.118 63.100 -0.598 0.000 0.780 96 P CB -0.149 31.192 31.700 -0.597 0.000 0.772 97 T N 1.787 115.978 114.554 -0.604 0.000 2.863 97 T HA 0.517 4.867 4.350 0.000 0.000 0.285 97 T C -1.159 173.323 174.700 -0.363 0.000 1.009 97 T CA -0.781 61.101 62.100 -0.364 0.000 0.989 97 T CB 0.796 69.541 68.868 -0.204 0.000 1.004 97 T HN 0.168 nan 8.240 nan 0.000 0.455 98 W N 3.185 124.413 121.300 -0.121 0.000 2.335 98 W HA 0.622 5.282 4.660 0.000 0.000 0.307 98 W C -0.285 176.319 176.519 0.142 0.000 1.117 98 W CA -1.170 56.231 57.345 0.094 0.000 1.228 98 W CB 0.731 30.346 29.460 0.259 0.000 1.240 98 W HN 0.547 nan 8.180 nan 0.000 0.468 99 I N 5.770 126.520 120.570 0.301 0.000 2.330 99 I HA 0.344 4.514 4.170 0.000 0.000 0.286 99 I C -0.279 176.040 176.117 0.336 0.000 1.025 99 I CA -0.572 60.901 61.300 0.289 0.000 1.197 99 I CB 0.282 38.386 38.000 0.173 0.000 1.358 99 I HN 0.200 nan 8.210 nan 0.000 0.467 100 I N 5.229 125.996 120.570 0.329 0.000 2.474 100 I HA 0.316 4.486 4.170 0.000 0.000 0.294 100 I C -0.573 175.612 176.117 0.113 0.000 1.005 100 I CA -0.421 61.022 61.300 0.238 0.000 1.113 100 I CB 2.031 40.151 38.000 0.200 0.000 1.289 100 I HN 0.453 nan 8.210 nan 0.000 0.436 101 D N 8.276 128.737 120.400 0.103 0.000 2.432 101 D HA 0.263 4.904 4.640 0.000 0.000 0.265 101 D C -1.606 174.693 176.300 -0.002 0.000 1.160 101 D CA -2.257 51.742 54.000 -0.001 0.000 0.911 101 D CB 1.550 42.428 40.800 0.130 0.000 1.052 101 D HN 0.159 nan 8.370 nan 0.000 0.508 102 P HA -0.119 nan 4.420 nan 0.000 0.217 102 P C 0.272 177.562 177.300 -0.017 0.000 1.151 102 P CA 1.010 64.090 63.100 -0.033 0.000 0.849 102 P CB 0.728 32.388 31.700 -0.067 0.000 0.787 103 I N -0.709 119.835 120.570 -0.044 0.000 2.563 103 I HA 0.241 4.411 4.170 0.000 0.000 0.285 103 I C -0.845 175.265 176.117 -0.011 0.000 1.123 103 I CA -0.809 60.477 61.300 -0.024 0.000 1.059 103 I CB 2.099 40.035 38.000 -0.106 0.000 1.229 103 I HN -0.256 nan 8.210 nan 0.000 0.442 104 D N 4.923 125.340 120.400 0.029 0.000 2.249 104 D HA 0.560 5.200 4.640 0.000 0.000 0.246 104 D C 0.663 176.992 176.300 0.048 0.000 1.114 104 D CA 0.622 54.645 54.000 0.038 0.000 0.854 104 D CB 1.342 42.167 40.800 0.041 0.000 1.132 104 D HN 0.819 nan 8.370 nan 0.000 0.461 105 G N 2.835 111.668 108.800 0.055 0.000 2.467 105 G HA2 -0.249 3.711 3.960 0.000 0.000 0.242 105 G HA3 -0.249 3.711 3.960 0.000 0.000 0.242 105 G C 0.972 175.943 174.900 0.118 0.000 1.127 105 G CA 0.413 45.565 45.100 0.086 0.000 0.924 105 G HN 0.650 nan 8.290 nan 0.000 0.499 106 T N -3.347 111.241 114.554 0.057 0.000 2.777 106 T HA -0.191 4.159 4.350 0.000 0.000 0.266 106 T C 2.583 177.357 174.700 0.123 0.000 1.040 106 T CA 2.248 64.366 62.100 0.030 0.000 1.141 106 T CB -0.506 68.316 68.868 -0.076 0.000 0.868 106 T HN 1.137 nan 8.240 nan 0.000 0.444 107 C N 2.570 121.929 119.300 0.099 0.000 2.398 107 C HA -0.161 4.299 4.460 0.000 0.000 0.276 107 C C 2.698 177.821 174.990 0.223 0.000 1.222 107 C CA 1.551 60.648 59.018 0.133 0.000 1.746 107 C CB -1.839 25.965 27.740 0.107 0.000 2.039 107 C HN 0.615 nan 8.230 nan 0.000 0.470 108 N N 0.038 118.866 118.700 0.213 0.000 2.069 108 N HA -0.138 4.602 4.740 0.000 0.000 0.191 108 N C 1.534 177.231 175.510 0.310 0.000 1.031 108 N CA 1.826 55.049 53.050 0.288 0.000 0.852 108 N CB -0.923 37.755 38.487 0.319 0.000 1.018 108 N HN 0.721 nan 8.380 nan 0.000 0.423 109 F N 1.030 121.045 119.950 0.107 0.000 2.069 109 F HA -0.203 4.324 4.527 0.000 0.000 0.298 109 F C 2.301 178.127 175.800 0.043 0.000 1.113 109 F CA 1.022 59.061 58.000 0.064 0.000 1.214 109 F CB -0.352 38.663 39.000 0.024 0.000 0.978 109 F HN -0.106 nan 8.300 nan 0.000 0.474 110 V N -0.416 119.740 119.914 0.402 0.000 2.720 110 V HA -0.323 3.798 4.120 0.000 0.000 0.256 110 V C 1.423 177.511 176.094 -0.009 0.000 1.082 110 V CA 2.385 64.787 62.300 0.171 0.000 1.101 110 V CB -0.792 31.034 31.823 0.004 0.000 0.693 110 V HN 0.487 nan 8.190 nan 0.000 0.479 111 H N -0.414 118.728 119.070 0.120 0.000 2.586 111 H HA 0.324 4.880 4.556 0.000 0.000 0.273 111 H C 0.760 176.142 175.328 0.091 0.000 0.997 111 H CA -0.292 55.811 56.048 0.092 0.000 1.177 111 H CB 0.307 30.123 29.762 0.091 0.000 1.471 111 H HN 0.139 nan 8.280 nan 0.000 0.538 112 R N -0.782 119.803 120.500 0.142 0.000 3.758 112 R HA -0.211 4.129 4.340 0.000 0.000 0.299 112 R C -0.854 175.512 176.300 0.111 0.000 1.182 112 R CA 0.296 56.416 56.100 0.034 0.000 0.809 112 R CB -3.016 27.283 30.300 -0.001 0.000 1.249 112 R HN 0.311 nan 8.270 nan 0.000 0.497 113 F N 3.915 123.892 119.950 0.045 0.000 2.434 113 F HA 0.255 4.783 4.527 0.000 0.000 0.358 113 F C -1.058 174.760 175.800 0.031 0.000 1.136 113 F CA -2.532 55.492 58.000 0.040 0.000 1.157 113 F CB 0.791 39.823 39.000 0.053 0.000 1.167 113 F HN -0.120 nan 8.300 nan 0.000 0.539 114 P HA -0.102 nan 4.420 nan 0.000 0.292 114 P C -0.722 176.564 177.300 -0.024 0.000 1.493 114 P CA 0.517 63.546 63.100 -0.118 0.000 0.786 114 P CB -0.551 31.062 31.700 -0.144 0.000 1.716 115 T N 0.051 114.629 114.554 0.040 0.000 3.133 115 T HA 0.385 4.735 4.350 0.000 0.000 0.368 115 T C -0.249 174.444 174.700 -0.012 0.000 1.190 115 T CA -0.463 61.649 62.100 0.019 0.000 1.282 115 T CB 0.963 69.959 68.868 0.214 0.000 1.042 115 T HN 0.059 nan 8.240 nan 0.000 0.536 116 V N -0.352 119.465 119.914 -0.163 0.000 2.971 116 V HA 1.084 5.204 4.120 0.000 0.000 0.309 116 V C -0.925 175.093 176.094 -0.126 0.000 1.130 116 V CA -1.105 61.169 62.300 -0.043 0.000 0.964 116 V CB 1.662 33.560 31.823 0.125 0.000 1.029 116 V HN 0.825 nan 8.190 nan 0.000 0.427 117 A N 2.513 125.313 122.820 -0.033 0.000 2.564 117 A HA 0.991 5.311 4.320 0.000 0.000 0.288 117 A C -1.254 176.376 177.584 0.076 0.000 1.164 117 A CA -0.753 51.285 52.037 0.001 0.000 0.712 117 A CB 2.135 21.112 19.000 -0.038 0.000 1.303 117 A HN 1.651 nan 8.150 nan 0.000 0.418 118 V N 0.771 120.761 119.914 0.127 0.000 2.540 118 V HA 0.710 4.830 4.120 0.000 0.000 0.302 118 V C -0.159 176.022 176.094 0.146 0.000 1.035 118 V CA -0.293 62.086 62.300 0.130 0.000 0.873 118 V CB 1.697 33.612 31.823 0.154 0.000 0.992 118 V HN 0.992 nan 8.190 nan 0.000 0.428 119 S N 5.996 121.777 115.700 0.135 0.000 2.561 119 S HA 0.760 5.230 4.470 0.000 0.000 0.303 119 S C -1.084 173.636 174.600 0.201 0.000 1.110 119 S CA -0.500 57.797 58.200 0.162 0.000 1.034 119 S CB 0.864 64.147 63.200 0.138 0.000 1.010 119 S HN 0.553 nan 8.310 nan 0.000 0.482 120 I N 4.275 124.995 120.570 0.250 0.000 2.439 120 I HA 0.475 4.645 4.170 0.000 0.000 0.283 120 I C 0.573 176.914 176.117 0.374 0.000 1.023 120 I CA -0.695 60.812 61.300 0.344 0.000 1.100 120 I CB 1.741 39.978 38.000 0.395 0.000 1.238 120 I HN 0.739 nan 8.210 nan 0.000 0.445 121 G N 4.988 113.962 108.800 0.290 0.000 2.432 121 G HA2 0.678 4.638 3.960 0.000 0.000 0.331 121 G HA3 0.678 4.638 3.960 0.000 0.000 0.331 121 G C -1.740 173.131 174.900 -0.048 0.000 1.170 121 G CA -0.361 44.816 45.100 0.128 0.000 0.943 121 G HN 0.354 nan 8.290 nan 0.000 0.483 122 F N 1.321 120.854 119.950 -0.696 0.000 2.547 122 F HA 0.759 5.287 4.527 0.000 0.000 0.316 122 F C -0.172 175.131 175.800 -0.828 0.000 1.121 122 F CA -1.143 56.165 58.000 -1.153 0.000 0.911 122 F CB 1.922 39.568 39.000 -2.258 0.000 1.179 122 F HN 0.733 nan 8.300 nan 0.000 0.443 123 A N 4.608 126.555 122.820 -1.455 0.000 2.413 123 A HA 0.895 5.215 4.320 0.000 0.000 0.307 123 A C -1.862 174.949 177.584 -1.288 0.000 1.087 123 A CA -0.753 50.628 52.037 -1.093 0.000 0.750 123 A CB 1.895 20.541 19.000 -0.591 0.000 1.296 123 A HN 1.273 nan 8.150 nan 0.000 0.423 124 V N 1.898 121.337 119.914 -0.792 0.000 2.817 124 V HA 0.675 4.795 4.120 0.000 0.000 0.303 124 V C -0.145 175.779 176.094 -0.283 0.000 1.151 124 V CA -0.427 61.549 62.300 -0.541 0.000 0.929 124 V CB 1.405 32.959 31.823 -0.449 0.000 1.030 124 V HN 1.082 nan 8.190 nan 0.000 0.427 125 R N 4.455 124.852 120.500 -0.171 0.000 3.656 125 R HA -0.156 4.184 4.340 0.000 0.000 0.297 125 R C 0.586 176.818 176.300 -0.113 0.000 1.166 125 R CA 0.916 57.003 56.100 -0.023 0.000 0.799 125 R CB -1.788 28.508 30.300 -0.006 0.000 1.285 125 R HN 0.986 nan 8.270 nan 0.000 0.477 126 Q N -1.779 117.858 119.800 -0.272 0.000 2.468 126 Q HA -0.240 4.100 4.340 0.000 0.000 0.256 126 Q C -0.886 174.982 176.000 -0.221 0.000 0.984 126 Q CA 1.848 57.465 55.803 -0.311 0.000 1.110 126 Q CB -0.747 27.736 28.738 -0.425 0.000 1.527 126 Q HN 0.626 nan 8.270 nan 0.000 0.535 127 E N 0.297 120.368 120.200 -0.216 0.000 2.275 127 E HA 0.384 4.734 4.350 0.000 0.000 0.270 127 E C -0.489 175.976 176.600 -0.224 0.000 0.882 127 E CA -0.710 55.585 56.400 -0.174 0.000 0.758 127 E CB 1.458 31.090 29.700 -0.113 0.000 1.195 127 E HN 0.117 nan 8.360 nan 0.000 0.419 128 L N 3.410 124.516 121.223 -0.195 0.000 2.584 128 L HA -0.053 4.287 4.340 0.000 0.000 0.272 128 L C 1.479 178.243 176.870 -0.177 0.000 1.195 128 L CA 0.341 55.054 54.840 -0.212 0.000 0.920 128 L CB 0.103 42.081 42.059 -0.136 0.000 1.173 128 L HN 0.641 nan 8.230 nan 0.000 0.489 129 E N 3.685 123.730 120.200 -0.258 0.000 2.079 129 E HA 0.088 4.438 4.350 0.000 0.000 0.191 129 E C -0.009 176.625 176.600 0.057 0.000 0.961 129 E CA 0.820 57.157 56.400 -0.105 0.000 0.823 129 E CB 0.474 30.109 29.700 -0.109 0.000 0.789 129 E HN 0.553 nan 8.360 nan 0.000 0.459 130 F N -2.032 117.943 119.950 0.042 0.000 2.715 130 F HA 0.755 5.282 4.527 0.000 0.000 0.318 130 F C -0.249 175.632 175.800 0.136 0.000 1.141 130 F CA -1.130 56.918 58.000 0.080 0.000 0.950 130 F CB 1.542 40.612 39.000 0.118 0.000 1.374 130 F HN -0.118 nan 8.300 nan 0.000 0.477 131 G N 0.459 109.624 108.800 0.609 0.000 2.719 131 G HA2 0.593 4.553 3.960 0.000 0.000 0.298 131 G HA3 0.593 4.553 3.960 0.000 0.000 0.298 131 G C -2.508 172.664 174.900 0.454 0.000 1.411 131 G CA -0.965 44.403 45.100 0.445 0.000 0.991 131 G HN 0.742 nan 8.290 nan 0.000 0.509 132 V N 2.480 122.626 119.914 0.386 0.000 2.577 132 V HA 0.593 4.713 4.120 0.000 0.000 0.303 132 V C -0.476 175.772 176.094 0.256 0.000 1.042 132 V CA -0.563 61.912 62.300 0.292 0.000 0.872 132 V CB 1.588 33.529 31.823 0.195 0.000 0.998 132 V HN 0.683 nan 8.190 nan 0.000 0.423 133 I N 4.645 125.379 120.570 0.273 0.000 2.499 133 I HA 0.435 4.606 4.170 0.000 0.000 0.288 133 I C -1.486 174.847 176.117 0.359 0.000 1.048 133 I CA -0.628 60.824 61.300 0.253 0.000 1.062 133 I CB 2.250 40.340 38.000 0.150 0.000 1.238 133 I HN 0.621 nan 8.210 nan 0.000 0.426 134 Y N 5.139 125.534 120.300 0.158 0.000 2.335 134 Y HA 0.350 4.900 4.550 0.000 0.000 0.338 134 Y C -0.170 175.837 175.900 0.179 0.000 0.977 134 Y CA -0.629 57.572 58.100 0.169 0.000 1.114 134 Y CB 1.153 39.677 38.460 0.108 0.000 1.182 134 Y HN 0.559 nan 8.280 nan 0.000 0.463 135 H N 5.842 124.696 119.070 -0.359 0.000 2.820 135 H HA 0.172 4.729 4.556 0.000 0.000 0.278 135 H C 0.526 175.545 175.328 -0.515 0.000 1.142 135 H CA -0.461 55.430 56.048 -0.261 0.000 1.346 135 H CB 0.336 30.020 29.762 -0.130 0.000 1.438 135 H HN 1.030 nan 8.280 nan 0.000 0.473 136 C N 2.447 121.670 119.300 -0.130 0.000 2.385 136 C HA -0.226 4.234 4.460 0.000 0.000 0.275 136 C C 2.680 177.706 174.990 0.060 0.000 1.207 136 C CA 1.749 60.782 59.018 0.024 0.000 1.760 136 C CB -0.996 26.830 27.740 0.143 0.000 2.051 136 C HN 0.965 nan 8.230 nan 0.000 0.467 137 T N -1.129 113.513 114.554 0.147 0.000 2.852 137 T HA -0.060 4.290 4.350 0.000 0.000 0.256 137 T C 1.547 176.257 174.700 0.015 0.000 1.038 137 T CA 0.978 63.133 62.100 0.093 0.000 1.141 137 T CB -0.328 68.592 68.868 0.087 0.000 0.869 137 T HN 0.450 nan 8.240 nan 0.000 0.439 138 E N 1.328 121.497 120.200 -0.053 0.000 2.347 138 E HA -0.023 4.327 4.350 0.000 0.000 0.196 138 E C 0.174 176.642 176.600 -0.221 0.000 1.008 138 E CA 0.287 56.510 56.400 -0.295 0.000 0.852 138 E CB -0.209 29.022 29.700 -0.781 0.000 0.783 138 E HN 0.678 nan 8.360 nan 0.000 0.505 139 E N 0.621 120.676 120.200 -0.242 0.000 2.340 139 E HA -0.215 4.135 4.350 0.000 0.000 0.240 139 E C -0.504 175.950 176.600 -0.243 0.000 1.154 139 E CA 0.303 56.539 56.400 -0.273 0.000 0.717 139 E CB -1.141 28.562 29.700 0.006 0.000 1.250 139 E HN 0.186 nan 8.360 nan 0.000 0.386 140 R N 0.864 121.156 120.500 -0.346 0.000 2.387 140 R HA 0.430 4.770 4.340 0.000 0.000 0.314 140 R C -0.381 175.861 176.300 -0.098 0.000 0.958 140 R CA -1.011 54.965 56.100 -0.205 0.000 0.846 140 R CB 1.254 31.445 30.300 -0.182 0.000 1.147 140 R HN 0.001 nan 8.270 nan 0.000 0.447 141 L N 4.691 125.919 121.223 0.007 0.000 2.321 141 L HA 0.311 4.652 4.340 0.000 0.000 0.272 141 L C -1.319 175.604 176.870 0.087 0.000 1.050 141 L CA -0.666 54.304 54.840 0.218 0.000 0.893 141 L CB 0.039 42.264 42.059 0.278 0.000 1.272 141 L HN 0.412 nan 8.230 nan 0.000 0.435 142 Y N 2.537 122.927 120.300 0.150 0.000 2.402 142 Y HA 0.528 5.078 4.550 0.000 0.000 0.333 142 Y C 0.947 176.955 175.900 0.180 0.000 1.076 142 Y CA -0.245 57.937 58.100 0.137 0.000 1.299 142 Y CB 0.821 39.332 38.460 0.085 0.000 1.197 142 Y HN 0.615 nan 8.280 nan 0.000 0.517 143 T N 0.172 114.928 114.554 0.337 0.000 2.952 143 T HA 0.818 5.168 4.350 0.000 0.000 0.305 143 T C -0.318 174.583 174.700 0.336 0.000 1.064 143 T CA -0.978 61.340 62.100 0.363 0.000 1.008 143 T CB 1.746 70.861 68.868 0.412 0.000 1.078 143 T HN 0.876 nan 8.240 nan 0.000 0.459 144 G N 1.908 110.885 108.800 0.294 0.000 2.732 144 G HA2 0.617 4.577 3.960 0.000 0.000 0.295 144 G HA3 0.617 4.577 3.960 0.000 0.000 0.295 144 G C -1.079 173.892 174.900 0.118 0.000 1.456 144 G CA -0.965 44.245 45.100 0.183 0.000 1.050 144 G HN 0.725 nan 8.290 nan 0.000 0.525 145 R N 1.485 121.965 120.500 -0.034 0.000 2.437 145 R HA 0.316 4.656 4.340 0.000 0.000 0.310 145 R C 0.311 176.577 176.300 -0.056 0.000 0.955 145 R CA -0.930 55.085 56.100 -0.141 0.000 0.851 145 R CB 2.266 32.233 30.300 -0.555 0.000 1.161 145 R HN 0.862 nan 8.270 nan 0.000 0.446 146 R N 0.707 121.212 120.500 0.009 0.000 2.537 146 R HA 0.099 4.439 4.340 0.000 0.000 0.281 146 R C 0.625 176.965 176.300 0.067 0.000 0.988 146 R CA 0.859 56.983 56.100 0.039 0.000 1.077 146 R CB 0.014 30.346 30.300 0.053 0.000 0.932 146 R HN 0.849 nan 8.270 nan 0.000 0.409 147 G N 2.509 111.349 108.800 0.067 0.000 2.162 147 G HA2 -0.295 3.665 3.960 0.000 0.000 0.260 147 G HA3 -0.295 3.665 3.960 0.000 0.000 0.260 147 G C 0.558 175.516 174.900 0.097 0.000 0.976 147 G CA 0.334 45.490 45.100 0.093 0.000 0.655 147 G HN 0.663 nan 8.290 nan 0.000 0.533 148 R N -0.172 120.364 120.500 0.059 0.000 2.549 148 R HA 0.438 4.778 4.340 0.000 0.000 0.361 148 R C 1.226 177.615 176.300 0.149 0.000 0.969 148 R CA 0.603 56.746 56.100 0.073 0.000 1.158 148 R CB 0.512 30.779 30.300 -0.055 0.000 1.456 148 R HN 1.628 nan 8.270 nan 0.000 0.540 149 G N 1.437 110.277 108.800 0.067 0.000 2.855 149 G HA2 -0.161 3.800 3.960 0.000 0.000 0.352 149 G HA3 -0.161 3.800 3.960 0.000 0.000 0.352 149 G C -0.649 174.218 174.900 -0.054 0.000 1.415 149 G CA -0.350 44.733 45.100 -0.028 0.000 0.871 149 G HN 0.424 nan 8.290 nan 0.000 0.543 150 A N -0.422 122.219 122.820 -0.298 0.000 2.340 150 A HA 0.957 5.277 4.320 0.000 0.000 0.331 150 A C -0.732 176.495 177.584 -0.594 0.000 1.140 150 A CA -0.400 51.516 52.037 -0.200 0.000 0.801 150 A CB 0.983 19.940 19.000 -0.072 0.000 1.234 150 A HN 1.406 nan 8.150 nan 0.000 0.469 151 F N 0.114 120.098 119.950 0.056 0.000 2.591 151 F HA 0.514 5.041 4.527 0.000 0.000 0.309 151 F C -0.207 175.588 175.800 -0.008 0.000 1.098 151 F CA -0.591 57.424 58.000 0.024 0.000 0.937 151 F CB 2.134 41.144 39.000 0.016 0.000 1.250 151 F HN 0.633 nan 8.300 nan 0.000 0.447 152 C N 4.648 123.981 119.300 0.056 0.000 2.321 152 C HA 0.498 4.958 4.460 0.000 0.000 0.323 152 C C -0.276 174.647 174.990 -0.112 0.000 1.191 152 C CA -0.729 58.155 59.018 -0.223 0.000 1.455 152 C CB -1.064 26.353 27.740 -0.539 0.000 2.083 152 C HN 0.857 nan 8.230 nan 0.000 0.442 153 N N 4.142 122.802 118.700 -0.067 0.000 2.667 153 N HA -0.184 4.556 4.740 0.000 0.000 0.263 153 N C 1.126 176.649 175.510 0.022 0.000 1.038 153 N CA 1.824 54.862 53.050 -0.019 0.000 0.749 153 N CB -1.005 37.450 38.487 -0.053 0.000 0.892 153 N HN 1.688 nan 8.380 nan 0.000 0.546 154 G N -0.850 107.990 108.800 0.066 0.000 2.412 154 G HA2 -0.372 3.588 3.960 0.000 0.000 0.252 154 G HA3 -0.372 3.588 3.960 0.000 0.000 0.252 154 G C 0.061 175.081 174.900 0.201 0.000 1.038 154 G CA 0.718 45.869 45.100 0.085 0.000 0.628 154 G HN 0.513 nan 8.290 nan 0.000 0.531 155 Q N 0.552 120.440 119.800 0.148 0.000 2.314 155 Q HA 0.440 4.780 4.340 0.000 0.000 0.258 155 Q C 0.513 176.594 176.000 0.135 0.000 0.954 155 Q CA -0.300 55.578 55.803 0.125 0.000 0.890 155 Q CB 1.027 29.787 28.738 0.037 0.000 1.210 155 Q HN 0.556 nan 8.270 nan 0.000 0.410 156 R N 3.008 123.533 120.500 0.042 0.000 2.210 156 R HA 0.199 4.539 4.340 0.000 0.000 0.338 156 R C -0.360 175.802 176.300 -0.230 0.000 1.062 156 R CA -0.470 55.436 56.100 -0.323 0.000 0.902 156 R CB 0.310 30.416 30.300 -0.322 0.000 1.050 156 R HN 0.379 nan 8.270 nan 0.000 0.461 157 L N 4.524 125.603 121.223 -0.240 0.000 2.426 157 L HA 0.264 4.604 4.340 0.000 0.000 0.271 157 L C 0.225 177.033 176.870 -0.103 0.000 1.169 157 L CA 0.500 55.280 54.840 -0.099 0.000 0.836 157 L CB 0.639 42.688 42.059 -0.016 0.000 1.112 157 L HN 0.673 nan 8.230 nan 0.000 0.465 158 R N 0.761 121.237 120.500 -0.041 0.000 2.604 158 R HA 0.555 4.895 4.340 0.000 0.000 0.281 158 R C -0.462 175.840 176.300 0.002 0.000 1.020 158 R CA -0.713 55.369 56.100 -0.030 0.000 0.899 158 R CB 1.993 32.276 30.300 -0.027 0.000 1.205 158 R HN 0.461 nan 8.270 nan 0.000 0.450 159 V N -0.381 119.538 119.914 0.007 0.000 3.546 159 V HA 0.492 4.612 4.120 0.000 0.000 0.296 159 V C 0.648 176.757 176.094 0.025 0.000 1.082 159 V CA -0.539 61.775 62.300 0.024 0.000 1.086 159 V CB 1.252 33.089 31.823 0.023 0.000 1.174 159 V HN 0.891 nan 8.190 nan 0.000 0.464 160 S N 0.167 115.888 115.700 0.034 0.000 2.681 160 S HA 0.571 5.041 4.470 0.000 0.000 0.270 160 S C 0.948 175.564 174.600 0.028 0.000 1.209 160 S CA -0.074 58.145 58.200 0.033 0.000 0.988 160 S CB 0.970 64.195 63.200 0.042 0.000 1.006 160 S HN 1.579 nan 8.310 nan 0.000 0.558 161 G N -0.809 108.006 108.800 0.025 0.000 3.088 161 G HA2 0.150 4.111 3.960 0.000 0.000 0.217 161 G HA3 0.150 4.111 3.960 0.000 0.000 0.217 161 G C 0.157 175.070 174.900 0.023 0.000 1.159 161 G CA -0.341 44.771 45.100 0.020 0.000 0.760 161 G HN 0.737 nan 8.290 nan 0.000 0.550 162 E N 1.662 121.880 120.200 0.030 0.000 2.924 162 E HA 0.034 4.384 4.350 0.000 0.000 0.236 162 E C 1.657 178.275 176.600 0.029 0.000 1.028 162 E CA 0.657 57.077 56.400 0.033 0.000 0.952 162 E CB 0.353 30.082 29.700 0.048 0.000 0.918 162 E HN 0.302 nan 8.360 nan 0.000 0.536 163 T N 0.151 114.718 114.554 0.021 0.000 2.990 163 T HA 0.056 4.407 4.350 0.000 0.000 0.249 163 T C 0.497 175.206 174.700 0.015 0.000 1.039 163 T CA -0.200 61.910 62.100 0.016 0.000 1.036 163 T CB 0.144 69.018 68.868 0.010 0.000 0.994 163 T HN 0.316 nan 8.240 nan 0.000 0.489 164 D N 1.695 122.104 120.400 0.015 0.000 2.325 164 D HA 0.109 4.749 4.640 0.000 0.000 0.251 164 D C 0.740 177.054 176.300 0.023 0.000 1.196 164 D CA -0.576 53.431 54.000 0.012 0.000 0.866 164 D CB 1.407 42.208 40.800 0.003 0.000 1.101 164 D HN 0.073 nan 8.370 nan 0.000 0.476 165 L N 3.658 124.893 121.223 0.020 0.000 2.633 165 L HA -0.019 4.321 4.340 0.000 0.000 0.235 165 L C 1.483 178.380 176.870 0.044 0.000 1.163 165 L CA 1.122 55.981 54.840 0.031 0.000 0.859 165 L CB -0.280 41.789 42.059 0.016 0.000 0.973 165 L HN 0.244 nan 8.230 nan 0.000 0.451 166 S N -1.136 114.583 115.700 0.031 0.000 2.556 166 S HA 0.128 4.598 4.470 0.000 0.000 0.216 166 S C 1.201 175.813 174.600 0.020 0.000 0.970 166 S CA 0.131 58.349 58.200 0.030 0.000 0.912 166 S CB 0.083 63.285 63.200 0.002 0.000 0.790 166 S HN 0.470 nan 8.310 nan 0.000 0.504 167 K N 1.028 121.450 120.400 0.036 0.000 2.536 167 K HA 0.393 4.713 4.320 0.000 0.000 0.203 167 K C -0.097 176.617 176.600 0.190 0.000 1.063 167 K CA -0.185 56.116 56.287 0.024 0.000 1.063 167 K CB 1.196 33.676 32.500 -0.033 0.000 0.843 167 K HN 0.176 nan 8.250 nan 0.000 0.521 168 A N 1.330 124.252 122.820 0.170 0.000 2.310 168 A HA 0.427 4.747 4.320 0.000 0.000 0.299 168 A C -0.588 177.062 177.584 0.110 0.000 1.147 168 A CA -0.503 51.612 52.037 0.130 0.000 0.818 168 A CB 0.518 19.571 19.000 0.089 0.000 1.096 168 A HN 0.311 nan 8.150 nan 0.000 0.495 169 L N 4.237 125.494 121.223 0.057 0.000 2.313 169 L HA 0.393 4.733 4.340 0.000 0.000 0.273 169 L C -1.052 175.832 176.870 0.022 0.000 1.028 169 L CA -0.466 54.367 54.840 -0.011 0.000 0.871 169 L CB 0.698 42.729 42.059 -0.047 0.000 1.242 169 L HN 0.488 nan 8.230 nan 0.000 0.434 170 V N 5.196 125.129 119.914 0.031 0.000 2.546 170 V HA 0.270 4.390 4.120 0.000 0.000 0.284 170 V C 0.219 176.308 176.094 -0.008 0.000 1.050 170 V CA -0.400 61.928 62.300 0.047 0.000 0.981 170 V CB 1.723 33.609 31.823 0.105 0.000 0.990 170 V HN 0.500 nan 8.190 nan 0.000 0.474 171 L N 4.053 125.252 121.223 -0.040 0.000 2.330 171 L HA 0.855 5.195 4.340 0.000 0.000 0.271 171 L C 0.122 176.677 176.870 -0.525 0.000 1.013 171 L CA 0.547 55.329 54.840 -0.096 0.000 0.816 171 L CB 2.122 44.273 42.059 0.153 0.000 1.287 171 L HN 0.866 nan 8.230 nan 0.000 0.435 172 T N 0.263 114.509 114.554 -0.514 0.000 2.693 172 T HA 0.602 4.952 4.350 0.000 0.000 0.304 172 T C -1.947 172.562 174.700 -0.318 0.000 1.471 172 T CA -0.539 61.051 62.100 -0.849 0.000 0.993 172 T CB 1.252 69.560 68.868 -0.934 0.000 1.554 172 T HN 0.476 nan 8.240 nan 0.000 0.496 173 E N 1.812 121.865 120.200 -0.246 0.000 2.331 173 E HA 0.371 4.721 4.350 0.000 0.000 0.275 173 E C -0.634 175.898 176.600 -0.115 0.000 0.895 173 E CA -0.744 55.615 56.400 -0.067 0.000 0.753 173 E CB 1.795 31.518 29.700 0.037 0.000 1.216 173 E HN 0.728 nan 8.360 nan 0.000 0.434 174 I N -0.183 120.282 120.570 -0.175 0.000 2.396 174 I HA 0.450 4.621 4.170 0.000 0.000 0.289 174 I C 0.772 176.746 176.117 -0.237 0.000 1.056 174 I CA -0.134 60.901 61.300 -0.442 0.000 1.365 174 I CB -0.232 37.488 38.000 -0.467 0.000 1.407 174 I HN 0.409 nan 8.210 nan 0.000 0.509 175 G N 7.476 116.153 108.800 -0.205 0.000 2.680 175 G HA2 0.134 4.094 3.960 0.000 0.000 0.274 175 G HA3 0.134 4.094 3.960 0.000 0.000 0.274 175 G C -1.165 173.762 174.900 0.046 0.000 1.292 175 G CA -0.344 44.725 45.100 -0.051 0.000 1.007 175 G HN 0.727 nan 8.290 nan 0.000 0.578 176 P HA 0.098 nan 4.420 nan 0.000 0.240 176 P C 0.610 177.979 177.300 0.116 0.000 1.190 176 P CA 0.487 63.668 63.100 0.135 0.000 0.781 176 P CB 0.451 32.256 31.700 0.176 0.000 0.931 177 K N 0.786 121.282 120.400 0.160 0.000 2.332 177 K HA 0.118 4.438 4.320 0.000 0.000 0.246 177 K C 1.235 177.848 176.600 0.020 0.000 1.066 177 K CA 0.249 56.570 56.287 0.057 0.000 0.898 177 K CB 0.310 32.808 32.500 -0.002 0.000 1.192 177 K HN -0.007 nan 8.250 nan 0.000 0.509 178 R N -1.228 119.274 120.500 0.002 0.000 2.284 178 R HA 0.011 4.351 4.340 0.000 0.000 0.204 178 R C -1.152 175.151 176.300 0.006 0.000 0.736 178 R CA 0.161 56.262 56.100 0.002 0.000 1.059 178 R CB -1.280 29.023 30.300 0.005 0.000 1.581 178 R HN 0.667 nan 8.270 nan 0.000 0.450 179 D N 2.868 123.265 120.400 -0.005 0.000 2.472 179 D HA 0.059 4.699 4.640 0.000 0.000 0.237 179 D C -1.157 175.148 176.300 0.008 0.000 1.141 179 D CA -1.121 52.876 54.000 -0.005 0.000 0.875 179 D CB 0.693 41.479 40.800 -0.023 0.000 1.192 179 D HN 0.056 nan 8.370 nan 0.000 0.450 180 P HA -0.298 nan 4.420 nan 0.000 0.218 180 P C 1.018 178.332 177.300 0.023 0.000 1.146 180 P CA 1.783 64.896 63.100 0.022 0.000 0.813 180 P CB 0.048 31.758 31.700 0.015 0.000 0.778 181 A N 0.730 123.555 122.820 0.009 0.000 1.841 181 A HA -0.136 4.184 4.320 0.000 0.000 0.214 181 A C 2.452 180.044 177.584 0.013 0.000 1.195 181 A CA 2.823 54.862 52.037 0.003 0.000 0.611 181 A CB -1.915 17.077 19.000 -0.014 0.000 0.835 181 A HN 0.372 nan 8.150 nan 0.000 0.443 182 T N -0.357 114.202 114.554 0.008 0.000 2.788 182 T HA -0.112 4.238 4.350 0.000 0.000 0.268 182 T C 1.215 175.975 174.700 0.100 0.000 1.044 182 T CA 1.460 63.579 62.100 0.032 0.000 1.139 182 T CB -0.813 68.060 68.868 0.007 0.000 0.867 182 T HN 0.649 nan 8.240 nan 0.000 0.454 183 L N -1.054 120.232 121.223 0.106 0.000 2.715 183 L HA 0.573 4.913 4.340 0.000 0.000 0.238 183 L C 1.543 178.524 176.870 0.186 0.000 1.212 183 L CA 0.136 55.098 54.840 0.203 0.000 1.017 183 L CB -0.573 41.585 42.059 0.163 0.000 1.269 183 L HN 0.059 nan 8.230 nan 0.000 0.452 184 K N -0.261 120.209 120.400 0.116 0.000 2.262 184 K HA 0.243 4.563 4.320 0.000 0.000 0.200 184 K C 1.600 178.233 176.600 0.056 0.000 1.058 184 K CA 0.455 56.783 56.287 0.068 0.000 0.974 184 K CB 0.133 32.654 32.500 0.034 0.000 0.910 184 K HN 0.401 nan 8.250 nan 0.000 0.484 185 L N 0.625 121.883 121.223 0.059 0.000 2.341 185 L HA 0.020 4.360 4.340 0.000 0.000 0.214 185 L C 1.965 178.881 176.870 0.077 0.000 1.115 185 L CA 0.641 55.495 54.840 0.025 0.000 0.820 185 L CB -0.385 41.655 42.059 -0.032 0.000 0.944 185 L HN 0.156 nan 8.230 nan 0.000 0.452 186 F N 0.281 120.241 119.950 0.017 0.000 2.051 186 F HA -0.213 4.315 4.527 0.000 0.000 0.296 186 F C 2.079 177.920 175.800 0.068 0.000 1.122 186 F CA 1.639 59.679 58.000 0.067 0.000 1.201 186 F CB -0.309 38.737 39.000 0.077 0.000 0.978 186 F HN -0.139 nan 8.300 nan 0.000 0.472 187 L N 0.723 121.788 121.223 -0.264 0.000 2.046 187 L HA -0.192 4.148 4.340 0.000 0.000 0.208 187 L C 2.857 179.601 176.870 -0.211 0.000 1.077 187 L CA 2.132 56.758 54.840 -0.358 0.000 0.747 187 L CB -2.150 39.846 42.059 -0.104 0.000 0.896 187 L HN 0.488 nan 8.230 nan 0.000 0.432 188 S N -0.167 115.473 115.700 -0.100 0.000 2.368 188 S HA -0.165 4.305 4.470 0.000 0.000 0.224 188 S C 1.771 176.325 174.600 -0.076 0.000 1.029 188 S CA 1.215 59.377 58.200 -0.064 0.000 0.988 188 S CB -0.445 62.735 63.200 -0.033 0.000 0.838 188 S HN 0.371 nan 8.310 nan 0.000 0.462 189 N N 1.384 120.036 118.700 -0.080 0.000 2.166 189 N HA 0.005 4.745 4.740 0.000 0.000 0.186 189 N C 1.698 177.149 175.510 -0.099 0.000 1.019 189 N CA 1.577 54.576 53.050 -0.086 0.000 0.856 189 N CB -0.554 37.909 38.487 -0.040 0.000 0.993 189 N HN 0.570 nan 8.380 nan 0.000 0.426 190 M N 0.779 120.304 119.600 -0.124 0.000 2.175 190 M HA -0.122 4.358 4.480 0.000 0.000 0.264 190 M C 2.006 178.264 176.300 -0.070 0.000 1.063 190 M CA 1.440 56.686 55.300 -0.090 0.000 1.119 190 M CB 0.021 32.464 32.600 -0.262 0.000 1.377 190 M HN 0.116 nan 8.290 nan 0.000 0.415 191 E N 0.246 120.394 120.200 -0.086 0.000 2.085 191 E HA -0.251 4.099 4.350 0.000 0.000 0.194 191 E C 1.946 178.561 176.600 0.025 0.000 0.994 191 E CA 1.420 57.802 56.400 -0.030 0.000 0.801 191 E CB -0.002 29.679 29.700 -0.032 0.000 0.743 191 E HN 0.535 nan 8.360 nan 0.000 0.453 192 R N -0.199 120.295 120.500 -0.011 0.000 2.092 192 R HA -0.104 4.236 4.340 0.000 0.000 0.231 192 R C 2.388 178.673 176.300 -0.025 0.000 1.119 192 R CA 0.894 56.980 56.100 -0.023 0.000 0.970 192 R CB -0.154 30.101 30.300 -0.076 0.000 0.864 192 R HN 0.254 nan 8.270 nan 0.000 0.440 193 L N 0.466 121.671 121.223 -0.031 0.000 2.027 193 L HA -0.137 4.204 4.340 0.000 0.000 0.206 193 L C 2.351 179.241 176.870 0.033 0.000 1.074 193 L CA 1.375 56.209 54.840 -0.010 0.000 0.745 193 L CB -1.082 40.982 42.059 0.009 0.000 0.898 193 L HN 0.188 nan 8.230 nan 0.000 0.433 194 L N -0.648 120.599 121.223 0.041 0.000 2.017 194 L HA -0.243 4.097 4.340 0.000 0.000 0.208 194 L C 2.694 179.623 176.870 0.100 0.000 1.073 194 L CA 1.723 56.594 54.840 0.052 0.000 0.745 194 L CB -1.626 40.448 42.059 0.025 0.000 0.894 194 L HN 0.386 nan 8.230 nan 0.000 0.432 195 H N 0.655 119.714 119.070 -0.018 0.000 2.352 195 H HA -0.088 4.468 4.556 0.000 0.000 0.299 195 H C 1.875 177.197 175.328 -0.011 0.000 1.097 195 H CA 1.423 57.461 56.048 -0.016 0.000 1.311 195 H CB 0.072 29.819 29.762 -0.024 0.000 1.377 195 H HN 0.243 nan 8.280 nan 0.000 0.504 196 A N 0.793 123.667 122.820 0.089 0.000 2.272 196 A HA -0.100 4.220 4.320 0.000 0.000 0.213 196 A C 0.928 178.545 177.584 0.055 0.000 1.183 196 A CA 1.080 53.119 52.037 0.004 0.000 0.719 196 A CB -0.549 18.433 19.000 -0.031 0.000 0.771 196 A HN 0.620 nan 8.150 nan 0.000 0.484 197 K N -2.674 117.783 120.400 0.095 0.000 3.200 197 K HA -0.156 4.164 4.320 0.000 0.000 0.272 197 K C 0.063 176.705 176.600 0.071 0.000 1.150 197 K CA 0.267 56.600 56.287 0.076 0.000 0.801 197 K CB -2.455 30.082 32.500 0.062 0.000 1.269 197 K HN 0.818 nan 8.250 nan 0.000 0.500 198 A N 1.037 123.901 122.820 0.074 0.000 2.444 198 A HA 0.088 4.408 4.320 0.000 0.000 0.273 198 A C 1.075 178.734 177.584 0.125 0.000 1.136 198 A CA 0.194 52.284 52.037 0.087 0.000 0.799 198 A CB 0.101 19.141 19.000 0.067 0.000 1.081 198 A HN 0.452 nan 8.150 nan 0.000 0.509 199 H N 2.174 121.256 119.070 0.020 0.000 2.550 199 H HA 0.078 4.634 4.556 0.000 0.000 0.292 199 H C 0.850 176.187 175.328 0.016 0.000 1.072 199 H CA 1.075 57.133 56.048 0.017 0.000 1.217 199 H CB -0.219 29.552 29.762 0.016 0.000 1.355 199 H HN 1.188 nan 8.280 nan 0.000 0.586 200 G N -1.583 107.209 108.800 -0.013 0.000 2.301 200 G HA2 0.280 4.240 3.960 0.000 0.000 0.290 200 G HA3 0.280 4.240 3.960 0.000 0.000 0.290 200 G C -1.924 172.952 174.900 -0.041 0.000 1.669 200 G CA -0.326 44.726 45.100 -0.080 0.000 0.945 200 G HN 0.474 nan 8.290 nan 0.000 0.710 201 V N 2.523 122.422 119.914 -0.026 0.000 2.656 201 V HA 0.961 5.081 4.120 0.000 0.000 0.307 201 V C -0.884 175.198 176.094 -0.020 0.000 1.051 201 V CA -1.057 61.235 62.300 -0.014 0.000 0.893 201 V CB 1.791 33.618 31.823 0.006 0.000 0.999 201 V HN 0.893 nan 8.190 nan 0.000 0.426 202 R N 4.460 124.946 120.500 -0.023 0.000 2.670 202 R HA 0.688 5.028 4.340 0.000 0.000 0.289 202 R C -1.417 174.885 176.300 0.002 0.000 0.965 202 R CA -0.719 55.377 56.100 -0.006 0.000 0.899 202 R CB 1.991 32.287 30.300 -0.006 0.000 1.173 202 R HN 0.544 nan 8.270 nan 0.000 0.456 203 V N 5.213 125.142 119.914 0.025 0.000 2.327 203 V HA 0.145 4.265 4.120 0.000 0.000 0.272 203 V C 1.274 177.398 176.094 0.050 0.000 1.019 203 V CA -0.463 61.855 62.300 0.029 0.000 0.814 203 V CB 1.171 33.012 31.823 0.031 0.000 1.040 203 V HN 0.675 nan 8.190 nan 0.000 0.440 204 I N 1.297 121.927 120.570 0.099 0.000 3.684 204 I HA 0.320 4.491 4.170 0.000 0.000 0.304 204 I C 1.303 177.499 176.117 0.132 0.000 1.278 204 I CA 1.024 62.420 61.300 0.159 0.000 1.272 204 I CB -0.785 37.349 38.000 0.222 0.000 1.029 204 I HN 0.748 nan 8.210 nan 0.000 0.458 205 G N 1.477 110.319 108.800 0.070 0.000 2.160 205 G HA2 -0.258 3.702 3.960 0.000 0.000 0.251 205 G HA3 -0.258 3.702 3.960 0.000 0.000 0.251 205 G C 0.300 175.248 174.900 0.079 0.000 1.008 205 G CA 0.495 45.623 45.100 0.047 0.000 0.724 205 G HN 0.749 nan 8.290 nan 0.000 0.514 206 S N -0.270 115.485 115.700 0.093 0.000 2.479 206 S HA 0.533 5.003 4.470 0.000 0.000 0.169 206 S C 1.565 176.184 174.600 0.032 0.000 1.181 206 S CA 0.804 59.039 58.200 0.058 0.000 1.169 206 S CB 0.036 63.256 63.200 0.034 0.000 1.384 206 S HN 1.122 nan 8.310 nan 0.000 0.412 207 S N 2.101 117.819 115.700 0.030 0.000 2.389 207 S HA -0.239 4.231 4.470 0.000 0.000 0.231 207 S C 2.162 176.607 174.600 -0.258 0.000 1.052 207 S CA 2.343 60.481 58.200 -0.103 0.000 1.053 207 S CB -1.440 61.723 63.200 -0.062 0.000 0.886 207 S HN 0.927 nan 8.310 nan 0.000 0.456 208 T N 1.382 115.850 114.554 -0.143 0.000 2.674 208 T HA 0.008 4.359 4.350 0.000 0.000 0.265 208 T C 1.653 176.223 174.700 -0.217 0.000 1.039 208 T CA 1.112 63.117 62.100 -0.158 0.000 1.150 208 T CB -0.705 68.122 68.868 -0.069 0.000 0.864 208 T HN 0.186 nan 8.240 nan 0.000 0.427 209 L N 1.594 122.708 121.223 -0.181 0.000 2.191 209 L HA 0.267 4.608 4.340 0.000 0.000 0.212 209 L C 2.896 179.632 176.870 -0.225 0.000 1.103 209 L CA 1.066 55.756 54.840 -0.249 0.000 0.769 209 L CB -1.409 40.556 42.059 -0.157 0.000 0.908 209 L HN 0.467 nan 8.230 nan 0.000 0.438 210 A N -1.452 121.323 122.820 -0.074 0.000 1.897 210 A HA -0.097 4.223 4.320 0.000 0.000 0.215 210 A C 2.058 179.617 177.584 -0.041 0.000 1.181 210 A CA 0.955 53.046 52.037 0.090 0.000 0.620 210 A CB -0.495 18.631 19.000 0.211 0.000 0.821 210 A HN 0.274 nan 8.150 nan 0.000 0.443 211 L N -0.617 120.443 121.223 -0.272 0.000 2.201 211 L HA -0.118 4.222 4.340 0.000 0.000 0.212 211 L C 2.415 179.162 176.870 -0.206 0.000 1.105 211 L CA 1.079 55.757 54.840 -0.271 0.000 0.775 211 L CB -1.150 40.703 42.059 -0.344 0.000 0.913 211 L HN 0.499 nan 8.230 nan 0.000 0.440 212 C N -1.843 117.253 119.300 -0.339 0.000 2.464 212 C HA -0.063 4.397 4.460 0.000 0.000 0.278 212 C C 2.721 177.515 174.990 -0.328 0.000 1.375 212 C CA -0.117 58.565 59.018 -0.560 0.000 1.761 212 C CB -0.862 26.107 27.740 -1.286 0.000 1.944 212 C HN 0.528 nan 8.230 nan 0.000 0.509 213 H N 0.139 119.133 119.070 -0.126 0.000 2.333 213 H HA -0.036 4.520 4.556 0.000 0.000 0.302 213 H C 2.264 177.606 175.328 0.023 0.000 1.075 213 H CA 1.290 57.340 56.048 0.003 0.000 1.348 213 H CB -0.689 29.090 29.762 0.029 0.000 1.393 213 H HN 0.414 nan 8.280 nan 0.000 0.509 214 L N 0.545 121.851 121.223 0.137 0.000 2.131 214 L HA -0.128 4.212 4.340 0.000 0.000 0.210 214 L C 2.472 179.379 176.870 0.062 0.000 1.092 214 L CA 1.226 56.123 54.840 0.094 0.000 0.759 214 L CB -0.377 41.731 42.059 0.081 0.000 0.903 214 L HN 0.174 nan 8.230 nan 0.000 0.435 215 A N -0.495 122.344 122.820 0.031 0.000 1.972 215 A HA -0.106 4.214 4.320 0.000 0.000 0.219 215 A C 1.485 179.117 177.584 0.079 0.000 1.169 215 A CA 1.421 53.481 52.037 0.038 0.000 0.635 215 A CB -0.531 18.481 19.000 0.021 0.000 0.810 215 A HN 0.642 nan 8.150 nan 0.000 0.446 216 S N -2.832 112.940 115.700 0.121 0.000 2.748 216 S HA 0.572 5.042 4.470 0.000 0.000 0.299 216 S C 1.447 176.109 174.600 0.104 0.000 1.119 216 S CA -0.052 58.223 58.200 0.125 0.000 0.997 216 S CB 0.638 63.956 63.200 0.196 0.000 1.223 216 S HN 0.520 nan 8.310 nan 0.000 0.541 217 G N 0.586 109.439 108.800 0.089 0.000 2.440 217 G HA2 -0.025 3.935 3.960 0.000 0.000 0.218 217 G HA3 -0.025 3.935 3.960 0.000 0.000 0.218 217 G C 1.590 176.538 174.900 0.081 0.000 1.154 217 G CA 1.261 46.405 45.100 0.072 0.000 0.767 217 G HN 1.248 nan 8.290 nan 0.000 0.552 218 A N 0.485 123.370 122.820 0.108 0.000 1.886 218 A HA 0.038 4.358 4.320 0.000 0.000 0.240 218 A C 1.656 179.263 177.584 0.038 0.000 1.875 218 A CA 2.788 54.874 52.037 0.081 0.000 0.760 218 A CB -1.039 18.083 19.000 0.204 0.000 0.849 218 A HN 1.629 nan 8.150 nan 0.000 0.505 219 A N -2.582 120.287 122.820 0.081 0.000 2.430 219 A HA 0.598 4.919 4.320 0.000 0.000 0.300 219 A C -0.024 177.606 177.584 0.077 0.000 1.124 219 A CA 0.070 52.147 52.037 0.067 0.000 0.766 219 A CB 0.928 19.983 19.000 0.093 0.000 1.328 219 A HN 0.238 nan 8.150 nan 0.000 0.424 220 D N -0.054 120.390 120.400 0.073 0.000 2.389 220 D HA 0.416 5.056 4.640 0.000 0.000 0.206 220 D C 0.390 176.741 176.300 0.085 0.000 1.055 220 D CA 1.429 55.473 54.000 0.074 0.000 0.856 220 D CB 0.850 41.692 40.800 0.070 0.000 0.957 220 D HN 0.826 nan 8.370 nan 0.000 0.509 221 A N 0.054 122.938 122.820 0.106 0.000 2.590 221 A HA 0.493 4.813 4.320 0.000 0.000 0.294 221 A C -2.182 175.512 177.584 0.184 0.000 1.046 221 A CA -0.732 51.385 52.037 0.134 0.000 0.684 221 A CB 1.240 20.310 19.000 0.117 0.000 1.279 221 A HN 0.040 nan 8.150 nan 0.000 0.415 222 Y N 0.693 121.031 120.300 0.064 0.000 2.576 222 Y HA 0.789 5.339 4.550 0.000 0.000 0.346 222 Y C -1.214 174.744 175.900 0.097 0.000 1.018 222 Y CA -0.838 57.278 58.100 0.026 0.000 1.050 222 Y CB 2.045 40.494 38.460 -0.018 0.000 1.280 222 Y HN 1.436 nan 8.280 nan 0.000 0.474 223 Y N 1.808 121.850 120.300 -0.431 0.000 2.604 223 Y HA 0.684 5.235 4.550 0.000 0.000 0.331 223 Y C -1.761 173.927 175.900 -0.354 0.000 1.158 223 Y CA -1.027 56.947 58.100 -0.209 0.000 1.056 223 Y CB 1.254 39.630 38.460 -0.140 0.000 1.330 223 Y HN 0.850 nan 8.280 nan 0.000 0.457 224 Q N 1.835 121.629 119.800 -0.010 0.000 2.959 224 Q HA 0.479 4.819 4.340 0.000 0.000 0.288 224 Q C -2.491 173.336 176.000 -0.289 0.000 0.911 224 Q CA -0.605 55.170 55.803 -0.046 0.000 0.800 224 Q CB 1.959 30.683 28.738 -0.024 0.000 1.645 224 Q HN 0.760 nan 8.270 nan 0.000 0.454 225 F N -0.548 119.368 119.950 -0.055 0.000 2.565 225 F HA 0.622 5.149 4.527 0.000 0.000 0.313 225 F C 0.945 176.371 175.800 -0.624 0.000 1.091 225 F CA 0.375 58.255 58.000 -0.199 0.000 0.915 225 F CB 2.432 41.389 39.000 -0.070 0.000 1.208 225 F HN 0.754 nan 8.300 nan 0.000 0.453 226 G N 1.566 109.994 108.800 -0.621 0.000 2.175 226 G HA2 -0.211 3.749 3.960 0.000 0.000 0.244 226 G HA3 -0.211 3.749 3.960 0.000 0.000 0.244 226 G C -0.371 174.380 174.900 -0.249 0.000 0.982 226 G CA -0.092 44.394 45.100 -1.024 0.000 0.641 226 G HN 0.873 nan 8.290 nan 0.000 0.527 227 L N -0.751 120.383 121.223 -0.148 0.000 2.312 227 L HA 0.920 5.260 4.340 0.000 0.000 0.281 227 L C 0.415 177.250 176.870 -0.060 0.000 1.070 227 L CA -1.246 53.605 54.840 0.018 0.000 0.805 227 L CB 0.634 42.684 42.059 -0.015 0.000 1.174 227 L HN 0.075 nan 8.230 nan 0.000 0.434 228 H N 1.611 120.498 119.070 -0.305 0.000 2.505 228 H HA 0.182 4.738 4.556 0.000 0.000 0.358 228 H C 1.277 176.142 175.328 -0.773 0.000 1.304 228 H CA -0.571 55.074 56.048 -0.672 0.000 1.393 228 H CB 1.054 30.118 29.762 -1.163 0.000 1.591 228 H HN 0.958 nan 8.280 nan 0.000 0.595 229 c N -0.331 117.817 118.600 -0.754 0.000 2.411 229 c HA -0.111 4.459 4.570 0.000 0.000 0.279 229 c C 2.044 175.965 174.090 -0.281 0.000 1.288 229 c CA 0.491 56.551 56.329 -0.448 0.000 1.764 229 c CB -1.622 40.691 42.510 -0.328 0.000 1.974 229 c HN 0.949 nan 8.230 nan 0.000 0.498 230 W N 1.204 122.547 121.300 0.073 0.000 2.800 230 W HA 0.291 4.951 4.660 0.000 0.000 0.249 230 W C 1.515 178.057 176.519 0.037 0.000 1.294 230 W CA 0.521 57.901 57.345 0.058 0.000 1.402 230 W CB -0.968 28.534 29.460 0.070 0.000 1.126 230 W HN 0.181 nan 8.180 nan 0.000 0.652 231 D N 1.368 121.815 120.400 0.077 0.000 2.216 231 D HA -0.022 4.618 4.640 0.000 0.000 0.208 231 D C 2.151 178.441 176.300 -0.018 0.000 0.960 231 D CA 1.458 55.509 54.000 0.084 0.000 0.861 231 D CB -0.235 40.594 40.800 0.048 0.000 0.985 231 D HN 0.427 nan 8.370 nan 0.000 0.493 232 L N -2.107 119.075 121.223 -0.069 0.000 2.640 232 L HA 0.516 4.856 4.340 0.000 0.000 0.230 232 L C 2.128 178.966 176.870 -0.054 0.000 1.123 232 L CA -0.059 54.729 54.840 -0.086 0.000 0.900 232 L CB -0.074 41.917 42.059 -0.115 0.000 1.146 232 L HN -0.237 nan 8.230 nan 0.000 0.484 233 A N 1.819 124.625 122.820 -0.022 0.000 1.834 233 A HA -0.127 4.193 4.320 0.000 0.000 0.216 233 A C 2.593 180.179 177.584 0.003 0.000 1.203 233 A CA 2.454 54.481 52.037 -0.015 0.000 0.621 233 A CB -1.010 18.004 19.000 0.023 0.000 0.841 233 A HN 0.504 nan 8.150 nan 0.000 0.446 234 A N -0.615 122.237 122.820 0.053 0.000 1.898 234 A HA 0.218 4.538 4.320 0.000 0.000 0.216 234 A C 2.503 180.123 177.584 0.060 0.000 1.181 234 A CA 2.103 54.194 52.037 0.091 0.000 0.620 234 A CB -1.097 17.995 19.000 0.154 0.000 0.819 234 A HN 1.227 nan 8.150 nan 0.000 0.442 235 A N -0.895 121.931 122.820 0.010 0.000 2.024 235 A HA -0.093 4.227 4.320 0.000 0.000 0.220 235 A C 2.229 179.792 177.584 -0.035 0.000 1.164 235 A CA 2.279 54.293 52.037 -0.038 0.000 0.643 235 A CB -1.096 17.838 19.000 -0.109 0.000 0.806 235 A HN 0.447 nan 8.150 nan 0.000 0.451 236 T N -0.650 113.885 114.554 -0.031 0.000 2.812 236 T HA -0.072 4.278 4.350 0.000 0.000 0.264 236 T C 1.866 176.562 174.700 -0.008 0.000 1.042 236 T CA 1.338 63.420 62.100 -0.031 0.000 1.140 236 T CB -0.347 68.494 68.868 -0.044 0.000 0.870 236 T HN 0.163 nan 8.240 nan 0.000 0.445 237 V N 1.504 121.426 119.914 0.012 0.000 2.332 237 V HA -0.158 3.962 4.120 0.000 0.000 0.248 237 V C 2.329 178.450 176.094 0.046 0.000 1.055 237 V CA 1.504 63.824 62.300 0.033 0.000 1.038 237 V CB -0.619 31.248 31.823 0.074 0.000 0.651 237 V HN 0.472 nan 8.190 nan 0.000 0.450 238 I N -0.462 120.144 120.570 0.060 0.000 2.110 238 I HA -0.223 3.947 4.170 0.000 0.000 0.236 238 I C 2.275 178.407 176.117 0.026 0.000 1.068 238 I CA 1.790 63.129 61.300 0.064 0.000 1.333 238 I CB -0.409 37.645 38.000 0.089 0.000 1.054 238 I HN 0.164 nan 8.210 nan 0.000 0.402 239 I N 0.462 121.036 120.570 0.006 0.000 2.381 239 I HA -0.331 3.839 4.170 0.000 0.000 0.255 239 I C 2.648 178.765 176.117 -0.001 0.000 1.140 239 I CA 1.481 62.779 61.300 -0.004 0.000 1.404 239 I CB -0.384 37.603 38.000 -0.021 0.000 1.075 239 I HN 0.247 nan 8.210 nan 0.000 0.433 240 R N 0.049 120.548 120.500 -0.000 0.000 2.075 240 R HA -0.036 4.305 4.340 0.000 0.000 0.220 240 R C 2.056 178.354 176.300 -0.003 0.000 1.118 240 R CA 0.547 56.646 56.100 -0.002 0.000 0.986 240 R CB -0.139 30.160 30.300 -0.003 0.000 0.884 240 R HN 0.183 nan 8.270 nan 0.000 0.439 241 E N 0.754 120.954 120.200 0.000 0.000 2.396 241 E HA -0.063 4.287 4.350 0.000 0.000 0.200 241 E C -0.062 176.514 176.600 -0.040 0.000 1.023 241 E CA 0.583 56.977 56.400 -0.011 0.000 0.857 241 E CB 0.077 29.777 29.700 0.000 0.000 0.775 241 E HN 0.223 nan 8.360 nan 0.000 0.525 242 A N -0.092 122.709 122.820 -0.032 0.000 2.287 242 A HA 0.580 4.901 4.320 0.000 0.000 0.317 242 A C 1.251 178.824 177.584 -0.018 0.000 1.220 242 A CA -0.005 52.007 52.037 -0.042 0.000 0.835 242 A CB 1.049 20.032 19.000 -0.029 0.000 1.180 242 A HN 0.098 nan 8.150 nan 0.000 0.500 243 G N 2.837 111.627 108.800 -0.017 0.000 3.903 243 G HA2 0.049 4.009 3.960 0.000 0.000 0.260 243 G HA3 0.049 4.009 3.960 0.000 0.000 0.260 243 G C 1.471 176.371 174.900 0.000 0.000 0.882 243 G CA 1.344 46.441 45.100 -0.006 0.000 0.749 243 G HN 2.635 nan 8.290 nan 0.000 1.415 244 G N -0.796 108.008 108.800 0.007 0.000 3.487 244 G HA2 0.071 4.031 3.960 0.000 0.000 0.714 244 G HA3 0.071 4.031 3.960 0.000 0.000 0.714 244 G C -0.169 174.736 174.900 0.007 0.000 1.616 244 G CA 0.462 45.568 45.100 0.011 0.000 1.223 244 G HN 1.727 nan 8.290 nan 0.000 0.570 245 I N 0.022 120.599 120.570 0.011 0.000 2.619 245 I HA 0.641 4.811 4.170 0.000 0.000 0.292 245 I C -0.666 175.455 176.117 0.007 0.000 1.100 245 I CA -1.180 60.124 61.300 0.006 0.000 1.043 245 I CB 2.165 40.170 38.000 0.008 0.000 1.239 245 I HN 0.480 nan 8.210 nan 0.000 0.420 246 V N 7.877 127.789 119.914 -0.004 0.000 2.443 246 V HA 0.519 4.639 4.120 0.000 0.000 0.293 246 V C 0.069 176.153 176.094 -0.017 0.000 1.021 246 V CA -0.360 61.935 62.300 -0.009 0.000 0.848 246 V CB 1.242 33.050 31.823 -0.025 0.000 0.998 246 V HN 0.708 nan 8.190 nan 0.000 0.424 247 I N -0.074 120.486 120.570 -0.016 0.000 3.580 247 I HA 0.795 4.965 4.170 0.000 0.000 0.296 247 I C -0.877 175.218 176.117 -0.037 0.000 1.146 247 I CA -0.912 60.374 61.300 -0.023 0.000 1.051 247 I CB 1.905 39.896 38.000 -0.014 0.000 1.364 247 I HN 0.445 nan 8.210 nan 0.000 0.482 248 D N 0.701 121.080 120.400 -0.036 0.000 2.229 248 D HA 0.222 4.862 4.640 0.000 0.000 0.249 248 D C 0.943 177.215 176.300 -0.046 0.000 1.027 248 D CA -0.080 53.891 54.000 -0.048 0.000 0.923 248 D CB 1.897 42.679 40.800 -0.030 0.000 1.174 248 D HN 0.718 nan 8.370 nan 0.000 0.443 249 T N -1.008 113.499 114.554 -0.077 0.000 3.139 249 T HA -0.104 4.246 4.350 0.000 0.000 0.267 249 T C 1.297 176.022 174.700 0.041 0.000 1.164 249 T CA 1.206 63.277 62.100 -0.048 0.000 1.075 249 T CB -0.394 68.406 68.868 -0.113 0.000 0.904 249 T HN 0.271 nan 8.240 nan 0.000 0.540 250 S N -0.886 114.828 115.700 0.023 0.000 2.524 250 S HA 0.562 5.032 4.470 0.000 0.000 0.222 250 S C 1.872 176.477 174.600 0.008 0.000 1.040 250 S CA 0.417 58.634 58.200 0.027 0.000 0.915 250 S CB 0.107 63.324 63.200 0.028 0.000 0.831 250 S HN 1.023 nan 8.310 nan 0.000 0.492 251 G N 0.836 109.635 108.800 -0.001 0.000 2.307 251 G HA2 -0.065 3.895 3.960 0.000 0.000 0.210 251 G HA3 -0.065 3.895 3.960 0.000 0.000 0.210 251 G C 0.662 175.558 174.900 -0.007 0.000 1.005 251 G CA -0.056 45.041 45.100 -0.005 0.000 0.634 251 G HN 1.031 nan 8.290 nan 0.000 0.496 252 G N 1.379 110.175 108.800 -0.006 0.000 2.661 252 G HA2 0.469 4.429 3.960 0.000 0.000 0.272 252 G HA3 0.469 4.429 3.960 0.000 0.000 0.272 252 G C -1.494 173.397 174.900 -0.015 0.000 1.296 252 G CA 0.244 45.338 45.100 -0.009 0.000 0.998 252 G HN 0.464 nan 8.290 nan 0.000 0.553 253 P HA 0.173 nan 4.420 nan 0.000 0.278 253 P C -0.145 177.137 177.300 -0.031 0.000 1.238 253 P CA -0.675 62.411 63.100 -0.023 0.000 0.794 253 P CB 1.253 32.940 31.700 -0.022 0.000 0.955 254 L N 2.487 123.688 121.223 -0.037 0.000 2.578 254 L HA 0.073 4.413 4.340 0.000 0.000 0.279 254 L C 0.041 176.878 176.870 -0.056 0.000 1.227 254 L CA 1.011 55.822 54.840 -0.049 0.000 0.900 254 L CB -0.820 41.208 42.059 -0.052 0.000 1.144 254 L HN 0.316 nan 8.230 nan 0.000 0.496 255 D N 4.822 125.184 120.400 -0.063 0.000 2.446 255 D HA 0.141 4.781 4.640 0.000 0.000 0.251 255 D C 1.082 177.329 176.300 -0.088 0.000 1.137 255 D CA -0.348 53.612 54.000 -0.067 0.000 0.890 255 D CB 0.646 41.414 40.800 -0.053 0.000 1.071 255 D HN 0.699 nan 8.370 nan 0.000 0.528 256 L N 3.164 124.328 121.223 -0.098 0.000 2.021 256 L HA -0.293 4.048 4.340 0.000 0.000 0.215 256 L C 2.577 179.364 176.870 -0.139 0.000 1.074 256 L CA 1.901 56.668 54.840 -0.121 0.000 0.760 256 L CB -0.436 41.552 42.059 -0.118 0.000 0.889 256 L HN 0.562 nan 8.230 nan 0.000 0.433 257 M N -0.081 119.450 119.600 -0.115 0.000 2.149 257 M HA -0.051 4.429 4.480 0.000 0.000 0.261 257 M C 1.101 177.327 176.300 -0.123 0.000 1.064 257 M CA 1.698 56.929 55.300 -0.114 0.000 1.102 257 M CB -0.648 31.906 32.600 -0.077 0.000 1.369 257 M HN 0.073 nan 8.290 nan 0.000 0.408 258 A N 0.599 123.359 122.820 -0.099 0.000 2.362 258 A HA 0.368 4.688 4.320 0.000 0.000 0.276 258 A C 0.246 177.758 177.584 -0.120 0.000 1.153 258 A CA -0.705 51.285 52.037 -0.079 0.000 0.813 258 A CB -0.181 18.796 19.000 -0.038 0.000 1.081 258 A HN 0.651 nan 8.150 nan 0.000 0.507 259 C N 3.339 122.561 119.300 -0.130 0.000 3.837 259 C HA 0.349 4.809 4.460 0.000 0.000 0.585 259 C C 0.938 175.842 174.990 -0.143 0.000 1.112 259 C CA -0.172 58.732 59.018 -0.191 0.000 1.153 259 C CB -2.757 24.843 27.740 -0.235 0.000 1.405 259 C HN 0.776 nan 8.230 nan 0.000 0.646 260 R N -0.688 119.711 120.500 -0.168 0.000 2.594 260 R HA 0.832 5.172 4.340 0.000 0.000 0.265 260 R C -1.586 174.562 176.300 -0.253 0.000 1.070 260 R CA -0.589 55.332 56.100 -0.299 0.000 0.909 260 R CB 1.181 31.274 30.300 -0.344 0.000 1.243 260 R HN 0.025 nan 8.270 nan 0.000 0.455 261 V N 1.569 121.323 119.914 -0.267 0.000 3.178 261 V HA 0.766 4.886 4.120 0.000 0.000 0.302 261 V C -1.738 174.318 176.094 -0.064 0.000 1.262 261 V CA -0.660 61.561 62.300 -0.132 0.000 1.030 261 V CB 2.733 34.514 31.823 -0.069 0.000 1.074 261 V HN 0.629 nan 8.190 nan 0.000 0.438 262 V N 4.115 124.024 119.914 -0.009 0.000 2.532 262 V HA 0.874 4.995 4.120 0.000 0.000 0.294 262 V C 0.003 176.135 176.094 0.064 0.000 1.036 262 V CA 0.146 62.480 62.300 0.058 0.000 0.876 262 V CB 1.259 33.089 31.823 0.012 0.000 1.012 262 V HN 1.329 nan 8.190 nan 0.000 0.432 263 A N 3.758 126.648 122.820 0.117 0.000 2.356 263 A HA 1.085 5.406 4.320 0.000 0.000 0.323 263 A C -0.172 177.468 177.584 0.095 0.000 1.119 263 A CA 0.037 52.121 52.037 0.078 0.000 0.790 263 A CB 1.990 21.023 19.000 0.055 0.000 1.273 263 A HN 1.834 nan 8.150 nan 0.000 0.452 264 A N -0.278 122.580 122.820 0.063 0.000 2.564 264 A HA 0.630 4.950 4.320 0.000 0.000 0.291 264 A C 0.850 178.461 177.584 0.045 0.000 1.102 264 A CA 0.301 52.376 52.037 0.063 0.000 0.660 264 A CB -0.228 18.806 19.000 0.058 0.000 1.283 264 A HN 1.832 nan 8.150 nan 0.000 0.430 265 S N -0.451 115.276 115.700 0.045 0.000 2.382 265 S HA 0.112 4.582 4.470 0.000 0.000 0.228 265 S C 0.939 175.555 174.600 0.025 0.000 1.027 265 S CA 1.889 60.110 58.200 0.035 0.000 0.991 265 S CB -0.707 62.516 63.200 0.038 0.000 0.823 265 S HN 2.184 nan 8.310 nan 0.000 0.469 266 T N -2.333 112.235 114.554 0.024 0.000 2.843 266 T HA 0.582 4.932 4.350 0.000 0.000 0.302 266 T C 0.168 174.877 174.700 0.015 0.000 1.232 266 T CA -0.970 61.140 62.100 0.017 0.000 1.009 266 T CB 2.109 70.986 68.868 0.015 0.000 1.254 266 T HN 0.024 nan 8.240 nan 0.000 0.504 267 R N 0.390 120.896 120.500 0.009 0.000 2.127 267 R HA -0.112 4.228 4.340 0.000 0.000 0.238 267 R C 1.781 178.085 176.300 0.006 0.000 1.134 267 R CA 1.995 58.099 56.100 0.006 0.000 0.975 267 R CB -0.436 29.866 30.300 0.003 0.000 0.865 267 R HN 0.809 nan 8.270 nan 0.000 0.447 268 E N 0.082 120.286 120.200 0.006 0.000 2.007 268 E HA -0.277 4.073 4.350 0.000 0.000 0.203 268 E C 1.761 178.365 176.600 0.006 0.000 1.020 268 E CA 2.171 58.574 56.400 0.005 0.000 0.845 268 E CB -0.284 29.420 29.700 0.006 0.000 0.779 268 E HN 0.215 nan 8.360 nan 0.000 0.466 269 M N 0.524 120.132 119.600 0.013 0.000 2.106 269 M HA -0.198 4.282 4.480 0.000 0.000 0.259 269 M C 2.011 178.321 176.300 0.018 0.000 1.068 269 M CA 2.123 57.434 55.300 0.018 0.000 1.100 269 M CB -0.478 32.140 32.600 0.031 0.000 1.351 269 M HN 0.157 nan 8.290 nan 0.000 0.404 270 A N -0.144 122.688 122.820 0.019 0.000 1.986 270 A HA -0.216 4.104 4.320 0.000 0.000 0.220 270 A C 2.063 179.650 177.584 0.005 0.000 1.171 270 A CA 2.161 54.209 52.037 0.018 0.000 0.640 270 A CB -0.653 18.356 19.000 0.014 0.000 0.811 270 A HN 0.626 nan 8.150 nan 0.000 0.451 271 M N -1.472 118.128 119.600 -0.001 0.000 2.171 271 M HA 0.065 4.546 4.480 0.000 0.000 0.260 271 M C 2.044 178.334 176.300 -0.017 0.000 1.087 271 M CA 0.940 56.235 55.300 -0.008 0.000 1.154 271 M CB -1.508 31.087 32.600 -0.007 0.000 1.331 271 M HN 0.302 nan 8.290 nan 0.000 0.431 272 L N 0.888 122.101 121.223 -0.016 0.000 2.089 272 L HA -0.244 4.097 4.340 0.000 0.000 0.213 272 L C 2.384 179.229 176.870 -0.041 0.000 1.079 272 L CA 1.397 56.222 54.840 -0.026 0.000 0.758 272 L CB -1.292 40.755 42.059 -0.018 0.000 0.891 272 L HN 0.214 nan 8.230 nan 0.000 0.433 273 I N -0.643 119.905 120.570 -0.037 0.000 2.193 273 I HA -0.185 3.985 4.170 0.000 0.000 0.240 273 I C 2.677 178.739 176.117 -0.092 0.000 1.084 273 I CA 1.503 62.760 61.300 -0.071 0.000 1.365 273 I CB -1.920 36.061 38.000 -0.031 0.000 1.064 273 I HN 0.213 nan 8.210 nan 0.000 0.410 274 A N 1.555 124.345 122.820 -0.050 0.000 1.865 274 A HA -0.282 4.038 4.320 0.000 0.000 0.217 274 A C 2.296 179.865 177.584 -0.026 0.000 1.191 274 A CA 2.315 54.333 52.037 -0.033 0.000 0.623 274 A CB -1.083 17.908 19.000 -0.015 0.000 0.826 274 A HN 0.642 nan 8.150 nan 0.000 0.444 275 Q N -0.419 119.364 119.800 -0.028 0.000 2.152 275 Q HA -0.034 4.307 4.340 0.000 0.000 0.206 275 Q C 1.686 177.662 176.000 -0.041 0.000 0.985 275 Q CA 2.102 57.888 55.803 -0.028 0.000 0.863 275 Q CB -0.595 28.125 28.738 -0.029 0.000 0.904 275 Q HN 0.512 nan 8.270 nan 0.000 0.422 276 A N 0.261 123.044 122.820 -0.062 0.000 2.251 276 A HA 0.206 4.526 4.320 0.000 0.000 0.209 276 A C 0.620 178.149 177.584 -0.091 0.000 1.187 276 A CA -0.180 51.808 52.037 -0.082 0.000 0.823 276 A CB 0.082 19.022 19.000 -0.100 0.000 0.846 276 A HN 0.296 nan 8.150 nan 0.000 0.486 277 L N -0.707 120.472 121.223 -0.073 0.000 2.479 277 L HA 0.399 4.739 4.340 0.000 0.000 0.249 277 L C 0.241 177.102 176.870 -0.014 0.000 1.178 277 L CA 0.222 55.035 54.840 -0.046 0.000 0.811 277 L CB 0.884 42.974 42.059 0.051 0.000 1.187 277 L HN 0.442 nan 8.230 nan 0.000 0.480 278 Q N -0.094 119.688 119.800 -0.030 0.000 2.337 278 Q HA 0.225 4.565 4.340 0.000 0.000 0.260 278 Q C -0.957 174.945 176.000 -0.162 0.000 0.982 278 Q CA -0.410 55.352 55.803 -0.067 0.000 0.734 278 Q CB 1.266 29.960 28.738 -0.074 0.000 1.272 278 Q HN 0.673 nan 8.270 nan 0.000 0.461 279 T N 4.148 118.647 114.554 -0.092 0.000 2.718 279 T HA -0.051 4.299 4.350 0.000 0.000 0.265 279 T C 0.256 174.795 174.700 -0.269 0.000 1.014 279 T CA 1.013 63.031 62.100 -0.137 0.000 1.172 279 T CB -0.247 68.614 68.868 -0.012 0.000 1.007 279 T HN 0.561 nan 8.240 nan 0.000 0.500 280 I N 2.652 122.916 120.570 -0.510 0.000 3.709 280 I HA 0.584 4.755 4.170 0.000 0.000 0.274 280 I C -0.246 175.811 176.117 -0.099 0.000 1.240 280 I CA -1.193 59.916 61.300 -0.319 0.000 1.076 280 I CB 1.919 39.669 38.000 -0.417 0.000 1.389 280 I HN 0.544 nan 8.210 nan 0.000 0.529 281 N N 0.762 119.482 118.700 0.033 0.000 2.519 281 N HA 0.225 4.965 4.740 0.000 0.000 0.291 281 N C -1.512 174.063 175.510 0.108 0.000 1.107 281 N CA -0.283 52.819 53.050 0.087 0.000 0.904 281 N CB 1.502 39.989 38.487 0.000 0.000 1.500 281 N HN 0.652 nan 8.380 nan 0.000 0.510 282 Y N 2.240 122.562 120.300 0.037 0.000 2.769 282 Y HA 0.463 5.013 4.550 0.000 0.000 0.266 282 Y C 1.264 177.152 175.900 -0.019 0.000 1.091 282 Y CA 0.617 58.729 58.100 0.019 0.000 1.272 282 Y CB 0.854 39.335 38.460 0.036 0.000 1.469 282 Y HN 0.630 nan 8.280 nan 0.000 0.475 283 G N 0.000 108.876 108.800 0.127 0.000 5.446 283 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 283 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 283 G CA 0.000 45.115 45.100 0.025 0.000 0.502 283 G HN 0.000 nan 8.290 nan 0.000 0.925