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 3lha_1_B DATA FIRST_RESID 9 DATA SEQUENCE SVEVEILLND AESRKRAEHK TEDGKKEKYF LFYDGETVSG KVSLSLKNPN DATA SEQUENCE KRLEHQGIKI EFIGQIELYY DRGNHHEFVS LVKDLARPGE ITQSQAFDFE DATA SEQUENCE FTHVEKPYES YTGQNVKLRY FLRATISRRL NDVVKEMDIV VHTLSTYPEL DATA SEQUENCE NSSIKMEVGI EDCLHIEFEY NKSKYHLKDV IVGKIYFLSV EIKIKHMEID DATA SEQUENCE IIKRETTGTG PNVYHENDTI AKYEIMDXXX XXXSSIPIRL FLAGYELTPT DATA SEQUENCE MRDINKKFSV RYYLNLVLID EEERRYFKQQ EVVLWRKG 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.617 174.600 0.029 0.000 1.055 9 S CA 0.000 58.214 58.200 0.024 0.000 1.107 9 S CB 0.000 63.215 63.200 0.025 0.000 0.593 10 V N 2.170 122.101 119.914 0.029 0.000 2.769 10 V HA 0.723 4.844 4.120 0.002 0.000 0.312 10 V C -0.759 175.354 176.094 0.031 0.000 1.061 10 V CA -0.624 61.696 62.300 0.034 0.000 0.931 10 V CB 1.764 33.609 31.823 0.036 0.000 1.010 10 V HN 0.429 nan 8.190 nan 0.000 0.433 11 E N 1.578 121.800 120.200 0.036 0.000 2.185 11 E HA 0.585 4.936 4.350 0.002 0.000 0.261 11 E C -1.605 175.022 176.600 0.046 0.000 0.879 11 E CA -0.452 55.970 56.400 0.036 0.000 0.756 11 E CB 2.136 31.856 29.700 0.033 0.000 1.152 11 E HN 0.598 nan 8.360 nan 0.000 0.416 12 V N 4.084 124.026 119.914 0.046 0.000 2.370 12 V HA 0.283 4.404 4.120 0.002 0.000 0.279 12 V C -0.021 176.114 176.094 0.069 0.000 1.029 12 V CA -0.518 61.818 62.300 0.058 0.000 0.870 12 V CB 1.370 33.220 31.823 0.045 0.000 0.984 12 V HN 0.675 nan 8.190 nan 0.000 0.451 13 E N 3.989 124.240 120.200 0.086 0.000 2.191 13 E HA 0.602 4.953 4.350 0.002 0.000 0.274 13 E C -1.050 175.627 176.600 0.129 0.000 0.948 13 E CA -0.651 55.809 56.400 0.098 0.000 0.802 13 E CB 2.375 32.129 29.700 0.090 0.000 1.137 13 E HN 0.568 nan 8.360 nan 0.000 0.397 14 I N 4.240 124.899 120.570 0.148 0.000 2.354 14 I HA 0.302 4.473 4.170 0.002 0.000 0.292 14 I C -0.804 175.427 176.117 0.189 0.000 0.989 14 I CA -0.568 60.852 61.300 0.200 0.000 1.188 14 I CB 0.772 38.892 38.000 0.201 0.000 1.342 14 I HN 0.254 nan 8.210 nan 0.000 0.457 15 L N 7.036 128.364 121.223 0.176 0.000 2.381 15 L HA 0.536 4.877 4.340 0.002 0.000 0.274 15 L C -0.531 176.349 176.870 0.016 0.000 0.988 15 L CA -0.536 54.359 54.840 0.092 0.000 0.824 15 L CB 1.742 43.837 42.059 0.060 0.000 1.263 15 L HN 0.399 nan 8.230 nan 0.000 0.410 16 L N 2.419 123.598 121.223 -0.073 0.000 2.395 16 L HA 0.344 4.685 4.340 0.002 0.000 0.269 16 L C 0.255 177.030 176.870 -0.158 0.000 1.133 16 L CA -0.715 54.030 54.840 -0.157 0.000 0.812 16 L CB 0.608 42.459 42.059 -0.348 0.000 1.125 16 L HN 0.592 nan 8.230 nan 0.000 0.452 17 N N 1.636 120.240 118.700 -0.161 0.000 2.441 17 N HA -0.056 4.685 4.740 0.002 0.000 0.251 17 N C 0.164 175.609 175.510 -0.109 0.000 1.242 17 N CA 0.274 53.246 53.050 -0.129 0.000 0.898 17 N CB 0.237 38.642 38.487 -0.136 0.000 1.100 17 N HN 0.549 nan 8.380 nan 0.000 0.443 18 D N -0.412 119.943 120.400 -0.075 0.000 2.811 18 D HA -0.230 4.411 4.640 0.002 0.000 0.231 18 D C 0.954 177.226 176.300 -0.048 0.000 1.157 18 D CA 0.853 54.821 54.000 -0.054 0.000 0.716 18 D CB -0.775 39.991 40.800 -0.058 0.000 1.077 18 D HN 0.643 nan 8.370 nan 0.000 0.428 19 A N 1.051 123.841 122.820 -0.049 0.000 1.884 19 A HA -0.265 4.056 4.320 0.002 0.000 0.219 19 A C 2.001 179.697 177.584 0.186 0.000 1.197 19 A CA 2.115 54.158 52.037 0.010 0.000 0.637 19 A CB -0.212 18.824 19.000 0.060 0.000 0.827 19 A HN 0.415 nan 8.150 nan 0.000 0.450 20 E N -0.015 120.251 120.200 0.110 0.000 2.511 20 E HA -0.004 4.347 4.350 0.002 0.000 0.196 20 E C 1.449 178.086 176.600 0.062 0.000 1.066 20 E CA 1.140 57.598 56.400 0.095 0.000 0.871 20 E CB -0.480 29.255 29.700 0.058 0.000 0.863 20 E HN 0.444 nan 8.360 nan 0.000 0.520 21 S N 0.284 116.011 115.700 0.045 0.000 2.497 21 S HA 0.056 4.527 4.470 0.002 0.000 0.218 21 S C 0.955 175.564 174.600 0.016 0.000 1.023 21 S CA -0.306 57.905 58.200 0.019 0.000 0.913 21 S CB 0.054 63.252 63.200 -0.003 0.000 0.800 21 S HN 0.445 nan 8.310 nan 0.000 0.505 22 R N 1.506 122.026 120.500 0.034 0.000 2.573 22 R HA 0.448 4.790 4.340 0.002 0.000 0.272 22 R C -0.655 175.680 176.300 0.058 0.000 1.009 22 R CA -0.822 55.278 56.100 -0.001 0.000 1.059 22 R CB 0.563 30.798 30.300 -0.108 0.000 1.112 22 R HN 0.057 nan 8.270 nan 0.000 0.517 23 K N 1.940 122.327 120.400 -0.022 0.000 2.154 23 K HA 0.327 4.648 4.320 0.002 0.000 0.264 23 K C -0.450 176.132 176.600 -0.030 0.000 1.008 23 K CA -0.640 55.630 56.287 -0.029 0.000 0.937 23 K CB 0.934 33.398 32.500 -0.059 0.000 1.002 23 K HN 0.497 nan 8.250 nan 0.000 0.469 24 R N 0.063 120.529 120.500 -0.057 0.000 2.803 24 R HA 0.658 4.999 4.340 0.002 0.000 0.276 24 R C -1.210 175.066 176.300 -0.041 0.000 0.978 24 R CA -0.964 55.078 56.100 -0.097 0.000 0.939 24 R CB 2.287 32.461 30.300 -0.211 0.000 1.179 24 R HN 0.795 nan 8.270 nan 0.000 0.472 25 A N 1.254 124.075 122.820 0.001 0.000 2.435 25 A HA 0.396 4.717 4.320 0.002 0.000 0.304 25 A C -1.072 176.604 177.584 0.153 0.000 1.064 25 A CA -0.664 51.410 52.037 0.063 0.000 0.727 25 A CB 1.548 20.535 19.000 -0.022 0.000 1.284 25 A HN 0.737 nan 8.150 nan 0.000 0.415 26 E N 0.137 120.441 120.200 0.174 0.000 2.338 26 E HA 0.412 4.763 4.350 0.002 0.000 0.272 26 E C -1.108 175.695 176.600 0.338 0.000 1.029 26 E CA 0.166 56.687 56.400 0.201 0.000 0.872 26 E CB 0.510 30.285 29.700 0.124 0.000 1.015 26 E HN 0.654 nan 8.360 nan 0.000 0.417 27 H N 2.037 121.271 119.070 0.274 0.000 2.947 27 H HA 0.286 4.843 4.556 0.002 0.000 0.354 27 H C -1.351 174.115 175.328 0.230 0.000 1.085 27 H CA -0.782 55.418 56.048 0.253 0.000 1.253 27 H CB 0.996 30.883 29.762 0.208 0.000 1.757 27 H HN 0.275 nan 8.280 nan 0.000 0.523 28 K N 3.052 123.269 120.400 -0.305 0.000 2.205 28 K HA 0.333 4.654 4.320 0.002 0.000 0.279 28 K C -0.422 176.080 176.600 -0.163 0.000 1.027 28 K CA -0.317 55.875 56.287 -0.157 0.000 0.932 28 K CB 0.710 33.123 32.500 -0.146 0.000 1.032 28 K HN 0.740 nan 8.250 nan 0.000 0.466 29 T N 0.708 115.262 114.554 0.001 0.000 2.884 29 T HA 0.111 4.462 4.350 0.002 0.000 0.277 29 T C 1.122 175.813 174.700 -0.014 0.000 0.976 29 T CA -0.887 61.234 62.100 0.035 0.000 0.956 29 T CB 1.116 70.040 68.868 0.095 0.000 1.113 29 T HN 0.634 nan 8.240 nan 0.000 0.554 30 E N 0.608 120.800 120.200 -0.014 0.000 2.171 30 E HA -0.253 4.098 4.350 0.002 0.000 0.197 30 E C 1.346 177.922 176.600 -0.039 0.000 0.997 30 E CA 1.871 58.251 56.400 -0.035 0.000 0.810 30 E CB -0.124 29.530 29.700 -0.076 0.000 0.738 30 E HN 0.754 nan 8.360 nan 0.000 0.467 31 D N -1.671 118.710 120.400 -0.031 0.000 2.096 31 D HA -0.093 4.548 4.640 0.002 0.000 0.200 31 D C 1.513 177.801 176.300 -0.020 0.000 0.980 31 D CA 1.643 55.627 54.000 -0.027 0.000 0.860 31 D CB -0.478 40.311 40.800 -0.019 0.000 1.005 31 D HN 0.273 nan 8.370 nan 0.000 0.449 32 G N -1.689 107.103 108.800 -0.013 0.000 4.080 32 G HA2 -0.090 3.871 3.960 0.002 0.000 0.219 32 G HA3 -0.090 3.871 3.960 0.002 0.000 0.219 32 G C -0.283 174.614 174.900 -0.005 0.000 0.843 32 G CA -0.450 44.642 45.100 -0.012 0.000 0.856 32 G HN 0.233 nan 8.290 nan 0.000 0.616 33 K N 1.283 121.685 120.400 0.002 0.000 2.436 33 K HA 0.330 4.651 4.320 0.002 0.000 0.275 33 K C -0.402 176.213 176.600 0.025 0.000 0.999 33 K CA 0.245 56.538 56.287 0.010 0.000 0.980 33 K CB 0.966 33.472 32.500 0.010 0.000 0.919 33 K HN 0.076 nan 8.250 nan 0.000 0.484 34 K N 2.820 123.233 120.400 0.023 0.000 2.263 34 K HA 0.174 4.495 4.320 0.002 0.000 0.272 34 K C -0.280 176.338 176.600 0.030 0.000 1.033 34 K CA -0.520 55.795 56.287 0.047 0.000 0.884 34 K CB 1.124 33.646 32.500 0.036 0.000 1.107 34 K HN 0.413 nan 8.250 nan 0.000 0.460 35 E N 2.128 122.365 120.200 0.061 0.000 2.232 35 E HA 0.315 4.666 4.350 0.002 0.000 0.264 35 E C -0.674 175.797 176.600 -0.215 0.000 0.973 35 E CA -0.670 55.639 56.400 -0.152 0.000 0.849 35 E CB 1.725 31.223 29.700 -0.337 0.000 1.198 35 E HN 0.289 nan 8.360 nan 0.000 0.407 36 K N 1.263 121.438 120.400 -0.375 0.000 2.156 36 K HA 0.446 4.767 4.320 0.002 0.000 0.271 36 K C -0.871 175.402 176.600 -0.544 0.000 0.995 36 K CA -0.337 55.782 56.287 -0.279 0.000 0.890 36 K CB 0.875 33.258 32.500 -0.193 0.000 1.073 36 K HN 0.354 nan 8.250 nan 0.000 0.454 37 Y N 0.399 120.646 120.300 -0.087 0.000 2.638 37 Y HA 0.360 4.911 4.550 0.002 0.000 0.339 37 Y C -0.339 175.476 175.900 -0.142 0.000 1.084 37 Y CA -1.223 56.815 58.100 -0.102 0.000 1.068 37 Y CB 0.828 39.311 38.460 0.038 0.000 1.294 37 Y HN 0.325 nan 8.280 nan 0.000 0.480 38 F N 2.349 122.460 119.950 0.267 0.000 2.541 38 F HA 0.175 4.703 4.527 0.002 0.000 0.378 38 F C 0.133 176.026 175.800 0.156 0.000 1.068 38 F CA -0.022 58.085 58.000 0.178 0.000 1.199 38 F CB 0.093 39.286 39.000 0.322 0.000 1.091 38 F HN 0.144 nan 8.300 nan 0.000 0.555 39 L N 5.365 126.626 121.223 0.063 0.000 2.326 39 L HA 0.520 4.861 4.340 0.002 0.000 0.278 39 L C -1.214 175.447 176.870 -0.347 0.000 1.092 39 L CA -0.109 54.642 54.840 -0.148 0.000 0.810 39 L CB 0.049 41.923 42.059 -0.308 0.000 1.153 39 L HN 0.405 nan 8.230 nan 0.000 0.439 40 F N 3.493 123.257 119.950 -0.309 0.000 2.599 40 F HA 0.541 5.069 4.527 0.002 0.000 0.311 40 F C -0.833 174.758 175.800 -0.350 0.000 1.076 40 F CA -0.426 57.405 58.000 -0.281 0.000 0.937 40 F CB 1.705 40.633 39.000 -0.119 0.000 1.282 40 F HN 0.294 nan 8.300 nan 0.000 0.460 41 Y N -0.150 120.246 120.300 0.159 0.000 2.621 41 Y HA 0.307 4.858 4.550 0.002 0.000 0.334 41 Y C -0.115 175.832 175.900 0.078 0.000 1.074 41 Y CA -1.447 56.715 58.100 0.103 0.000 1.149 41 Y CB 0.628 39.136 38.460 0.080 0.000 1.302 41 Y HN 0.416 nan 8.280 nan 0.000 0.501 42 D N 0.066 120.618 120.400 0.253 0.000 2.525 42 D HA 0.272 4.913 4.640 0.002 0.000 0.235 42 D C 1.095 177.464 176.300 0.115 0.000 1.137 42 D CA 2.327 56.406 54.000 0.132 0.000 0.868 42 D CB 0.596 41.457 40.800 0.102 0.000 1.180 42 D HN 0.769 nan 8.370 nan 0.000 0.465 43 G N 3.574 112.418 108.800 0.074 0.000 2.498 43 G HA2 -0.298 3.663 3.960 0.002 0.000 0.229 43 G HA3 -0.298 3.663 3.960 0.002 0.000 0.229 43 G C 0.321 175.254 174.900 0.056 0.000 1.156 43 G CA 0.294 45.440 45.100 0.075 0.000 0.680 43 G HN 0.629 nan 8.290 nan 0.000 0.512 44 E N 1.786 122.039 120.200 0.088 0.000 2.604 44 E HA 0.250 4.601 4.350 0.002 0.000 0.267 44 E C 0.309 176.933 176.600 0.040 0.000 0.970 44 E CA 0.885 57.343 56.400 0.095 0.000 0.956 44 E CB 0.209 30.026 29.700 0.195 0.000 0.939 44 E HN 0.278 nan 8.360 nan 0.000 0.465 45 T N 2.189 116.756 114.554 0.022 0.000 2.888 45 T HA 0.145 4.496 4.350 0.002 0.000 0.301 45 T C -0.163 174.588 174.700 0.084 0.000 1.001 45 T CA -0.372 61.725 62.100 -0.006 0.000 1.147 45 T CB 0.482 69.327 68.868 -0.038 0.000 0.931 45 T HN 0.111 nan 8.240 nan 0.000 0.541 46 V N 4.511 124.439 119.914 0.025 0.000 2.370 46 V HA 0.691 4.812 4.120 0.002 0.000 0.283 46 V C 0.052 176.275 176.094 0.215 0.000 1.023 46 V CA -0.602 61.747 62.300 0.082 0.000 0.857 46 V CB 1.199 32.923 31.823 -0.166 0.000 0.985 46 V HN 1.091 nan 8.190 nan 0.000 0.443 47 S N 2.959 118.722 115.700 0.106 0.000 2.547 47 S HA 0.986 5.457 4.470 0.002 0.000 0.270 47 S C -0.377 173.905 174.600 -0.530 0.000 1.150 47 S CA 0.036 58.103 58.200 -0.222 0.000 0.850 47 S CB 2.228 65.306 63.200 -0.202 0.000 1.118 47 S HN 1.436 nan 8.310 nan 0.000 0.461 48 G N 1.258 109.292 108.800 -1.276 0.000 2.552 48 G HA2 0.553 4.514 3.960 0.002 0.000 0.137 48 G HA3 0.553 4.514 3.960 0.002 0.000 0.137 48 G C -2.091 172.233 174.900 -0.960 0.000 1.135 48 G CA -0.299 44.284 45.100 -0.861 0.000 1.047 48 G HN 1.208 nan 8.290 nan 0.000 0.501 49 K N -0.688 119.490 120.400 -0.371 0.000 2.498 49 K HA 0.734 5.055 4.320 0.002 0.000 0.254 49 K C -1.386 175.408 176.600 0.325 0.000 0.933 49 K CA -0.867 55.425 56.287 0.008 0.000 0.806 49 K CB 2.759 35.252 32.500 -0.011 0.000 1.301 49 K HN 0.390 nan 8.250 nan 0.000 0.432 50 V N 1.974 122.148 119.914 0.434 0.000 2.432 50 V HA 0.218 4.339 4.120 0.002 0.000 0.271 50 V C -0.243 176.016 176.094 0.274 0.000 1.046 50 V CA -0.382 62.111 62.300 0.322 0.000 0.945 50 V CB 1.117 33.089 31.823 0.247 0.000 0.992 50 V HN 0.849 nan 8.190 nan 0.000 0.471 51 S N 5.835 121.647 115.700 0.187 0.000 2.433 51 S HA 0.695 5.166 4.470 0.002 0.000 0.310 51 S C -0.812 173.864 174.600 0.126 0.000 1.097 51 S CA -0.593 57.688 58.200 0.136 0.000 1.103 51 S CB 0.590 63.844 63.200 0.090 0.000 0.992 51 S HN 0.446 nan 8.310 nan 0.000 0.469 52 L N 4.036 125.337 121.223 0.130 0.000 2.309 52 L HA 0.573 4.914 4.340 0.002 0.000 0.282 52 L C 0.133 177.044 176.870 0.069 0.000 1.036 52 L CA 0.170 55.075 54.840 0.110 0.000 0.806 52 L CB 1.763 43.914 42.059 0.153 0.000 1.220 52 L HN 0.596 nan 8.230 nan 0.000 0.429 53 S N 3.090 118.825 115.700 0.058 0.000 2.605 53 S HA 0.512 4.983 4.470 0.002 0.000 0.308 53 S C -0.839 173.785 174.600 0.040 0.000 1.113 53 S CA -0.484 57.741 58.200 0.042 0.000 1.049 53 S CB 1.156 64.378 63.200 0.036 0.000 1.001 53 S HN 0.270 nan 8.310 nan 0.000 0.480 54 L N 4.678 125.923 121.223 0.037 0.000 2.407 54 L HA 0.308 4.649 4.340 0.002 0.000 0.282 54 L C 1.573 178.460 176.870 0.027 0.000 1.110 54 L CA 0.401 55.262 54.840 0.035 0.000 0.863 54 L CB 0.273 42.353 42.059 0.035 0.000 1.207 54 L HN 0.677 nan 8.230 nan 0.000 0.454 55 K N 2.594 123.010 120.400 0.027 0.000 2.032 55 K HA -0.145 4.176 4.320 0.002 0.000 0.209 55 K C 0.380 176.991 176.600 0.019 0.000 1.048 55 K CA 1.121 57.421 56.287 0.021 0.000 0.927 55 K CB 0.250 32.763 32.500 0.020 0.000 0.712 55 K HN 0.465 nan 8.250 nan 0.000 0.441 56 N N 0.608 119.320 118.700 0.020 0.000 2.609 56 N HA 0.141 4.882 4.740 0.002 0.000 0.234 56 N C -2.177 173.344 175.510 0.019 0.000 1.001 56 N CA -2.062 50.998 53.050 0.018 0.000 0.926 56 N CB 1.432 39.929 38.487 0.017 0.000 1.130 56 N HN -0.125 nan 8.380 nan 0.000 0.510 57 P HA -0.261 nan 4.420 nan 0.000 0.216 57 P C 0.675 177.985 177.300 0.017 0.000 1.151 57 P CA 1.729 64.838 63.100 0.016 0.000 0.953 57 P CB 0.154 31.861 31.700 0.012 0.000 0.789 58 N N -1.308 117.401 118.700 0.015 0.000 2.412 58 N HA -0.062 4.679 4.740 0.002 0.000 0.184 58 N C 0.669 176.190 175.510 0.018 0.000 1.101 58 N CA 0.209 53.269 53.050 0.015 0.000 0.881 58 N CB -0.247 38.247 38.487 0.012 0.000 0.969 58 N HN 0.219 nan 8.380 nan 0.000 0.459 59 K N 2.170 122.582 120.400 0.020 0.000 2.453 59 K HA -0.004 4.317 4.320 0.002 0.000 0.280 59 K C -0.366 176.251 176.600 0.029 0.000 1.045 59 K CA -0.154 56.146 56.287 0.022 0.000 1.059 59 K CB 0.622 33.135 32.500 0.022 0.000 0.901 59 K HN 0.047 nan 8.250 nan 0.000 0.475 60 R N 2.410 122.927 120.500 0.028 0.000 2.623 60 R HA 0.061 4.402 4.340 0.002 0.000 0.271 60 R C -0.200 176.127 176.300 0.045 0.000 1.043 60 R CA -0.164 55.956 56.100 0.034 0.000 1.083 60 R CB 0.260 30.574 30.300 0.023 0.000 0.974 60 R HN 0.465 nan 8.270 nan 0.000 0.436 61 L N 1.999 123.262 121.223 0.068 0.000 2.377 61 L HA 0.320 4.661 4.340 0.002 0.000 0.270 61 L C -0.745 176.196 176.870 0.118 0.000 0.991 61 L CA 0.007 54.900 54.840 0.088 0.000 0.851 61 L CB 1.334 43.453 42.059 0.100 0.000 1.218 61 L HN 0.591 nan 8.230 nan 0.000 0.420 62 E N 3.040 123.280 120.200 0.068 0.000 2.314 62 E HA 0.581 4.932 4.350 0.002 0.000 0.262 62 E C -1.180 175.465 176.600 0.076 0.000 1.093 62 E CA -0.455 55.947 56.400 0.003 0.000 0.908 62 E CB 1.153 30.835 29.700 -0.030 0.000 1.091 62 E HN 0.826 nan 8.360 nan 0.000 0.425 63 H N -1.535 117.541 119.070 0.010 0.000 2.904 63 H HA 0.211 4.768 4.556 0.002 0.000 0.290 63 H C -1.098 174.228 175.328 -0.002 0.000 1.437 63 H CA -0.775 55.274 56.048 0.002 0.000 1.147 63 H CB 0.487 30.249 29.762 -0.001 0.000 1.824 63 H HN 0.225 nan 8.280 nan 0.000 0.505 64 Q N 0.352 120.283 119.800 0.218 0.000 2.175 64 Q HA 0.532 4.873 4.340 0.002 0.000 0.225 64 Q C -0.225 175.881 176.000 0.177 0.000 0.837 64 Q CA 0.452 56.331 55.803 0.127 0.000 1.032 64 Q CB 1.443 30.216 28.738 0.059 0.000 1.137 64 Q HN 1.069 nan 8.270 nan 0.000 0.483 65 G N 0.116 109.152 108.800 0.393 0.000 2.453 65 G HA2 0.018 3.979 3.960 0.002 0.000 0.665 65 G HA3 0.018 3.979 3.960 0.002 0.000 0.665 65 G C -1.387 173.443 174.900 -0.116 0.000 1.411 65 G CA -1.120 44.059 45.100 0.131 0.000 0.889 65 G HN 0.093 nan 8.290 nan 0.000 0.651 66 I N 1.170 121.586 120.570 -0.257 0.000 2.509 66 I HA 0.677 4.848 4.170 0.002 0.000 0.293 66 I C 0.178 176.128 176.117 -0.277 0.000 1.020 66 I CA -0.846 60.238 61.300 -0.359 0.000 1.088 66 I CB 2.384 40.012 38.000 -0.620 0.000 1.267 66 I HN 0.828 nan 8.210 nan 0.000 0.430 67 K N 5.229 125.507 120.400 -0.204 0.000 2.536 67 K HA 0.728 5.049 4.320 0.002 0.000 0.269 67 K C -1.786 174.735 176.600 -0.132 0.000 0.965 67 K CA -0.872 55.329 56.287 -0.143 0.000 0.860 67 K CB 2.913 35.364 32.500 -0.081 0.000 1.423 67 K HN 0.425 nan 8.250 nan 0.000 0.438 68 I N 0.817 121.317 120.570 -0.118 0.000 2.474 68 I HA 0.344 4.515 4.170 0.002 0.000 0.294 68 I C -1.339 174.773 176.117 -0.008 0.000 1.005 68 I CA -0.294 60.914 61.300 -0.153 0.000 1.113 68 I CB 1.960 39.706 38.000 -0.423 0.000 1.289 68 I HN 0.754 nan 8.210 nan 0.000 0.436 69 E N 5.994 126.154 120.200 -0.067 0.000 2.238 69 E HA 0.353 4.704 4.350 0.002 0.000 0.267 69 E C -1.754 174.680 176.600 -0.276 0.000 0.887 69 E CA -0.691 55.635 56.400 -0.123 0.000 0.769 69 E CB 2.519 32.119 29.700 -0.166 0.000 1.187 69 E HN 0.473 nan 8.360 nan 0.000 0.416 70 F N 3.600 123.160 119.950 -0.649 0.000 2.402 70 F HA 0.513 5.041 4.527 0.002 0.000 0.355 70 F C -1.176 174.241 175.800 -0.637 0.000 1.123 70 F CA -0.519 57.058 58.000 -0.704 0.000 1.021 70 F CB 0.472 38.904 39.000 -0.947 0.000 1.160 70 F HN 0.316 nan 8.300 nan 0.000 0.451 71 I N 5.071 124.814 120.570 -1.379 0.000 2.466 71 I HA 0.495 4.666 4.170 0.002 0.000 0.289 71 I C -0.063 175.296 176.117 -1.264 0.000 1.026 71 I CA -0.759 59.824 61.300 -1.195 0.000 1.078 71 I CB 2.138 39.393 38.000 -1.241 0.000 1.249 71 I HN 0.740 nan 8.210 nan 0.000 0.429 72 G N 5.591 113.791 108.800 -1.000 0.000 2.422 72 G HA2 0.664 4.625 3.960 0.002 0.000 0.317 72 G HA3 0.664 4.625 3.960 0.002 0.000 0.317 72 G C -1.158 172.795 174.900 -1.577 0.000 1.210 72 G CA -0.282 44.023 45.100 -1.326 0.000 0.930 72 G HN 0.603 nan 8.290 nan 0.000 0.468 73 Q N 1.303 120.627 119.800 -0.793 0.000 2.456 73 Q HA 0.683 5.024 4.340 0.002 0.000 0.284 73 Q C -1.592 174.550 176.000 0.236 0.000 1.061 73 Q CA -1.061 54.608 55.803 -0.223 0.000 0.799 73 Q CB 2.260 30.915 28.738 -0.139 0.000 1.445 73 Q HN 0.384 nan 8.270 nan 0.000 0.411 74 I N 1.436 122.230 120.570 0.373 0.000 2.378 74 I HA 0.276 4.447 4.170 0.002 0.000 0.291 74 I C -0.702 175.597 176.117 0.302 0.000 0.992 74 I CA -0.505 61.000 61.300 0.341 0.000 1.154 74 I CB 1.736 39.965 38.000 0.383 0.000 1.315 74 I HN 0.603 nan 8.210 nan 0.000 0.448 75 E N 7.579 127.910 120.200 0.218 0.000 2.114 75 E HA 0.421 4.772 4.350 0.002 0.000 0.266 75 E C -1.154 175.584 176.600 0.230 0.000 0.896 75 E CA -0.611 55.951 56.400 0.269 0.000 0.750 75 E CB 1.886 31.740 29.700 0.257 0.000 1.121 75 E HN 0.447 nan 8.360 nan 0.000 0.413 76 L N 3.744 125.119 121.223 0.253 0.000 2.281 76 L HA 0.173 4.514 4.340 0.002 0.000 0.285 76 L C 0.501 177.521 176.870 0.250 0.000 1.074 76 L CA -0.625 54.323 54.840 0.179 0.000 0.817 76 L CB 0.237 42.425 42.059 0.216 0.000 1.168 76 L HN 0.629 nan 8.230 nan 0.000 0.434 77 Y N 1.582 121.853 120.300 -0.048 0.000 2.509 77 Y HA -0.123 4.428 4.550 0.002 0.000 0.293 77 Y C 1.554 177.284 175.900 -0.283 0.000 1.133 77 Y CA 0.273 58.269 58.100 -0.174 0.000 1.283 77 Y CB -0.731 37.573 38.460 -0.260 0.000 1.001 77 Y HN 0.513 nan 8.280 nan 0.000 0.555 78 Y N -0.442 119.848 120.300 -0.016 0.000 2.502 78 Y HA 0.071 4.622 4.550 0.002 0.000 0.295 78 Y C 0.608 176.512 175.900 0.006 0.000 1.193 78 Y CA 0.518 58.562 58.100 -0.093 0.000 1.295 78 Y CB 0.411 38.681 38.460 -0.315 0.000 1.059 78 Y HN -0.033 nan 8.280 nan 0.000 0.514 79 D N -1.448 119.028 120.400 0.127 0.000 3.484 79 D HA 0.076 4.717 4.640 0.002 0.000 0.315 79 D C 1.328 177.654 176.300 0.042 0.000 1.516 79 D CA 0.008 54.067 54.000 0.098 0.000 0.755 79 D CB -0.099 40.792 40.800 0.153 0.000 1.306 79 D HN -0.172 nan 8.370 nan 0.000 0.615 80 R N 0.201 120.707 120.500 0.010 0.000 2.154 80 R HA -0.043 4.298 4.340 0.002 0.000 0.248 80 R C 1.974 178.215 176.300 -0.098 0.000 1.155 80 R CA 2.179 58.270 56.100 -0.016 0.000 0.979 80 R CB -0.773 29.481 30.300 -0.077 0.000 0.869 80 R HN 0.314 nan 8.270 nan 0.000 0.452 81 G N -0.694 108.022 108.800 -0.139 0.000 2.422 81 G HA2 -0.248 3.714 3.960 0.002 0.000 0.218 81 G HA3 -0.248 3.714 3.960 0.002 0.000 0.218 81 G C 0.652 175.289 174.900 -0.439 0.000 1.140 81 G CA 0.435 45.384 45.100 -0.251 0.000 0.775 81 G HN 0.359 nan 8.290 nan 0.000 0.545 82 N N 1.135 119.657 118.700 -0.297 0.000 2.807 82 N HA 0.059 4.800 4.740 0.002 0.000 0.259 82 N C -0.442 174.814 175.510 -0.423 0.000 1.149 82 N CA -0.456 52.399 53.050 -0.324 0.000 1.042 82 N CB -0.415 37.964 38.487 -0.181 0.000 1.367 82 N HN 0.191 nan 8.380 nan 0.000 0.516 83 H N 1.737 120.672 119.070 -0.226 0.000 2.815 83 H HA 0.066 4.623 4.556 0.002 0.000 0.350 83 H C 0.011 175.127 175.328 -0.353 0.000 1.080 83 H CA 0.523 56.453 56.048 -0.198 0.000 1.433 83 H CB 0.505 30.227 29.762 -0.066 0.000 1.432 83 H HN 0.439 nan 8.280 nan 0.000 0.592 84 H N 2.291 121.490 119.070 0.215 0.000 2.691 84 H HA 0.178 4.735 4.556 0.002 0.000 0.281 84 H C 0.015 175.442 175.328 0.165 0.000 1.121 84 H CA -0.373 55.778 56.048 0.172 0.000 1.254 84 H CB 0.447 30.315 29.762 0.177 0.000 1.390 84 H HN 0.598 nan 8.280 nan 0.000 0.491 85 E N 2.523 122.811 120.200 0.147 0.000 2.259 85 E HA 0.071 4.422 4.350 0.002 0.000 0.281 85 E C 0.302 176.935 176.600 0.055 0.000 1.037 85 E CA -0.362 56.021 56.400 -0.028 0.000 0.854 85 E CB 0.728 30.367 29.700 -0.102 0.000 1.051 85 E HN 0.570 nan 8.360 nan 0.000 0.409 86 F N 1.449 121.443 119.950 0.073 0.000 2.717 86 F HA 0.322 4.850 4.527 0.002 0.000 0.295 86 F C 0.340 176.191 175.800 0.085 0.000 1.117 86 F CA -0.517 57.553 58.000 0.116 0.000 1.361 86 F CB 0.574 39.710 39.000 0.225 0.000 1.112 86 F HN 0.208 nan 8.300 nan 0.000 0.594 87 V N 0.929 120.669 119.914 -0.291 0.000 2.668 87 V HA 0.687 4.808 4.120 0.002 0.000 0.304 87 V C -1.381 174.580 176.094 -0.221 0.000 1.071 87 V CA -0.393 61.837 62.300 -0.118 0.000 0.894 87 V CB 1.907 33.766 31.823 0.059 0.000 1.008 87 V HN 0.213 nan 8.190 nan 0.000 0.425 88 S N 7.834 123.455 115.700 -0.132 0.000 2.733 88 S HA 0.681 5.152 4.470 0.002 0.000 0.294 88 S C -0.939 173.588 174.600 -0.122 0.000 1.149 88 S CA -0.523 57.574 58.200 -0.172 0.000 1.034 88 S CB 1.306 64.419 63.200 -0.145 0.000 1.015 88 S HN 0.683 nan 8.310 nan 0.000 0.486 89 L N 2.822 123.929 121.223 -0.195 0.000 2.329 89 L HA 0.763 5.104 4.340 0.002 0.000 0.279 89 L C -0.945 175.865 176.870 -0.099 0.000 1.014 89 L CA -1.015 53.712 54.840 -0.188 0.000 0.814 89 L CB 1.746 43.493 42.059 -0.520 0.000 1.257 89 L HN 0.346 nan 8.230 nan 0.000 0.424 90 V N 2.672 122.648 119.914 0.103 0.000 2.482 90 V HA 0.368 4.489 4.120 0.002 0.000 0.295 90 V C -0.495 175.720 176.094 0.202 0.000 1.026 90 V CA -0.707 61.673 62.300 0.134 0.000 0.856 90 V CB 1.913 33.761 31.823 0.040 0.000 1.001 90 V HN 0.581 nan 8.190 nan 0.000 0.424 91 K N 2.833 123.362 120.400 0.215 0.000 2.394 91 K HA 0.528 4.849 4.320 0.002 0.000 0.260 91 K C -0.787 175.813 176.600 0.001 0.000 0.967 91 K CA -0.354 55.972 56.287 0.065 0.000 0.855 91 K CB 1.076 33.516 32.500 -0.101 0.000 1.101 91 K HN 0.691 nan 8.250 nan 0.000 0.433 92 D N 3.415 123.811 120.400 -0.007 0.000 2.350 92 D HA 0.138 4.779 4.640 0.002 0.000 0.249 92 D C 0.608 176.874 176.300 -0.055 0.000 1.119 92 D CA 0.100 54.077 54.000 -0.037 0.000 0.886 92 D CB 0.935 41.724 40.800 -0.018 0.000 1.195 92 D HN 0.415 nan 8.370 nan 0.000 0.437 93 L N 1.294 122.440 121.223 -0.128 0.000 2.537 93 L HA 0.440 4.781 4.340 0.002 0.000 0.224 93 L C 0.579 177.348 176.870 -0.169 0.000 1.065 93 L CA 0.053 54.795 54.840 -0.164 0.000 0.860 93 L CB 0.204 42.051 42.059 -0.353 0.000 1.086 93 L HN 0.383 nan 8.230 nan 0.000 0.482 94 A N 0.025 122.734 122.820 -0.185 0.000 2.574 94 A HA 0.663 4.984 4.320 0.002 0.000 0.297 94 A C -0.844 176.758 177.584 0.029 0.000 1.062 94 A CA -0.633 51.373 52.037 -0.052 0.000 0.686 94 A CB 1.394 20.314 19.000 -0.133 0.000 1.285 94 A HN 0.004 nan 8.150 nan 0.000 0.403 95 R N 0.759 121.315 120.500 0.093 0.000 2.543 95 R HA 0.475 4.816 4.340 0.002 0.000 0.268 95 R C -2.507 173.869 176.300 0.128 0.000 1.067 95 R CA -1.734 54.416 56.100 0.083 0.000 1.142 95 R CB 0.249 30.582 30.300 0.055 0.000 1.110 95 R HN 0.415 nan 8.270 nan 0.000 0.549 96 P HA -0.003 nan 4.420 nan 0.000 0.261 96 P C -0.302 176.916 177.300 -0.136 0.000 1.183 96 P CA 0.478 63.567 63.100 -0.018 0.000 0.761 96 P CB 0.680 32.370 31.700 -0.017 0.000 0.785 97 G N 2.583 111.115 108.800 -0.447 0.000 2.619 97 G HA2 0.514 4.475 3.960 0.002 0.000 0.146 97 G HA3 0.514 4.475 3.960 0.002 0.000 0.146 97 G C -1.639 172.934 174.900 -0.545 0.000 1.192 97 G CA -0.621 44.280 45.100 -0.332 0.000 1.063 97 G HN 0.538 nan 8.290 nan 0.000 0.538 98 E N -0.719 119.333 120.200 -0.246 0.000 2.363 98 E HA 0.567 4.918 4.350 0.002 0.000 0.281 98 E C -1.547 175.126 176.600 0.122 0.000 0.953 98 E CA -0.952 55.393 56.400 -0.092 0.000 0.778 98 E CB 2.248 31.914 29.700 -0.057 0.000 1.220 98 E HN 0.294 nan 8.360 nan 0.000 0.431 99 I N 2.892 123.590 120.570 0.213 0.000 2.325 99 I HA 0.157 4.328 4.170 0.002 0.000 0.291 99 I C 0.975 177.156 176.117 0.108 0.000 1.019 99 I CA -0.298 61.114 61.300 0.187 0.000 1.302 99 I CB 0.962 39.084 38.000 0.203 0.000 1.401 99 I HN 0.934 nan 8.210 nan 0.000 0.485 100 T N 2.278 116.880 114.554 0.079 0.000 3.132 100 T HA 0.246 4.597 4.350 0.002 0.000 0.274 100 T C 0.213 174.937 174.700 0.039 0.000 1.011 100 T CA -0.327 61.803 62.100 0.050 0.000 0.899 100 T CB 0.282 69.172 68.868 0.036 0.000 1.089 100 T HN 0.669 nan 8.240 nan 0.000 0.543 101 Q N 0.844 120.670 119.800 0.043 0.000 2.795 101 Q HA 0.235 4.576 4.340 0.002 0.000 0.225 101 Q C -1.627 174.386 176.000 0.022 0.000 0.967 101 Q CA -0.313 55.505 55.803 0.025 0.000 1.105 101 Q CB 1.271 30.016 28.738 0.011 0.000 1.759 101 Q HN 0.223 nan 8.270 nan 0.000 0.514 102 S N 3.636 119.348 115.700 0.020 0.000 2.702 102 S HA -0.009 4.462 4.470 0.002 0.000 0.314 102 S C -0.206 174.385 174.600 -0.014 0.000 1.244 102 S CA 0.998 59.208 58.200 0.016 0.000 1.058 102 S CB 0.059 63.268 63.200 0.014 0.000 0.783 102 S HN 0.576 nan 8.310 nan 0.000 0.503 103 Q N 0.835 120.618 119.800 -0.029 0.000 2.782 103 Q HA 0.801 5.142 4.340 0.002 0.000 0.308 103 Q C -1.649 174.263 176.000 -0.148 0.000 0.883 103 Q CA -1.374 54.357 55.803 -0.120 0.000 0.755 103 Q CB 1.471 30.085 28.738 -0.206 0.000 1.454 103 Q HN 0.656 nan 8.270 nan 0.000 0.452 104 A N 0.230 122.874 122.820 -0.292 0.000 2.566 104 A HA 0.851 5.172 4.320 0.002 0.000 0.292 104 A C -1.870 175.457 177.584 -0.428 0.000 1.112 104 A CA -0.705 51.215 52.037 -0.195 0.000 0.707 104 A CB 1.390 20.358 19.000 -0.053 0.000 1.302 104 A HN 0.508 nan 8.150 nan 0.000 0.409 105 F N 1.024 120.999 119.950 0.041 0.000 2.518 105 F HA 0.357 4.885 4.527 0.002 0.000 0.323 105 F C -0.342 175.493 175.800 0.058 0.000 1.129 105 F CA -0.550 57.478 58.000 0.047 0.000 0.920 105 F CB 1.992 41.030 39.000 0.062 0.000 1.160 105 F HN 0.444 nan 8.300 nan 0.000 0.440 106 D N 3.465 123.948 120.400 0.138 0.000 2.382 106 D HA 0.324 4.965 4.640 0.002 0.000 0.245 106 D C -0.502 175.842 176.300 0.073 0.000 1.120 106 D CA 0.520 54.521 54.000 0.002 0.000 0.890 106 D CB 0.926 41.692 40.800 -0.056 0.000 1.201 106 D HN 0.323 nan 8.370 nan 0.000 0.433 107 F N -1.136 118.774 119.950 -0.066 0.000 2.613 107 F HA 0.637 5.165 4.527 0.002 0.000 0.310 107 F C -0.864 174.791 175.800 -0.243 0.000 1.085 107 F CA -1.201 56.685 58.000 -0.191 0.000 0.945 107 F CB 1.716 40.577 39.000 -0.232 0.000 1.298 107 F HN 0.190 nan 8.300 nan 0.000 0.455 108 E N 2.154 122.253 120.200 -0.169 0.000 2.307 108 E HA 0.456 4.807 4.350 0.002 0.000 0.280 108 E C -2.395 174.024 176.600 -0.303 0.000 0.900 108 E CA -0.629 55.659 56.400 -0.187 0.000 0.790 108 E CB 1.368 30.974 29.700 -0.156 0.000 1.261 108 E HN 0.578 nan 8.360 nan 0.000 0.405 109 F N 3.162 123.151 119.950 0.065 0.000 2.308 109 F HA 0.281 4.809 4.527 0.002 0.000 0.370 109 F C 0.446 176.176 175.800 -0.117 0.000 1.100 109 F CA -0.480 57.498 58.000 -0.037 0.000 1.108 109 F CB 1.466 40.402 39.000 -0.108 0.000 1.293 109 F HN 0.232 nan 8.300 nan 0.000 0.478 110 T N 0.705 115.256 114.554 -0.004 0.000 2.909 110 T HA 0.250 4.601 4.350 0.002 0.000 0.289 110 T C -0.419 174.146 174.700 -0.225 0.000 1.005 110 T CA -0.644 61.312 62.100 -0.241 0.000 1.084 110 T CB 0.489 69.103 68.868 -0.424 0.000 0.975 110 T HN 0.632 nan 8.240 nan 0.000 0.509 111 H N -1.139 117.940 119.070 0.015 0.000 2.983 111 H HA -0.107 4.450 4.556 0.002 0.000 0.327 111 H C -0.973 174.334 175.328 -0.035 0.000 1.031 111 H CA -0.076 55.972 56.048 0.001 0.000 1.053 111 H CB -2.194 27.576 29.762 0.014 0.000 1.609 111 H HN 0.528 nan 8.280 nan 0.000 0.369 112 V N 2.680 122.577 119.914 -0.029 0.000 2.334 112 V HA 0.117 4.238 4.120 0.002 0.000 0.281 112 V C 0.998 177.051 176.094 -0.068 0.000 1.016 112 V CA -0.630 61.570 62.300 -0.166 0.000 0.832 112 V CB 1.976 33.482 31.823 -0.529 0.000 0.999 112 V HN 0.421 nan 8.190 nan 0.000 0.439 113 E N 4.247 124.457 120.200 0.018 0.000 2.415 113 E HA 0.189 4.540 4.350 0.002 0.000 0.263 113 E C -0.444 176.255 176.600 0.165 0.000 0.995 113 E CA 0.173 56.621 56.400 0.080 0.000 0.915 113 E CB 0.690 30.449 29.700 0.097 0.000 0.951 113 E HN 0.569 nan 8.360 nan 0.000 0.449 114 K N 4.517 124.998 120.400 0.135 0.000 2.865 114 K HA 0.210 4.531 4.320 0.002 0.000 0.215 114 K C -2.289 174.379 176.600 0.115 0.000 1.120 114 K CA -1.319 55.092 56.287 0.208 0.000 1.037 114 K CB 1.680 34.138 32.500 -0.070 0.000 1.233 114 K HN 0.166 nan 8.250 nan 0.000 0.577 115 P HA -0.050 nan 4.420 nan 0.000 0.227 115 P C -0.730 176.361 177.300 -0.348 0.000 1.161 115 P CA 0.746 63.600 63.100 -0.410 0.000 0.788 115 P CB 0.145 31.253 31.700 -0.986 0.000 0.822 116 Y N -1.128 119.301 120.300 0.214 0.000 2.512 116 Y HA 0.453 5.004 4.550 0.002 0.000 0.348 116 Y C 0.499 176.614 175.900 0.360 0.000 0.990 116 Y CA -2.123 56.079 58.100 0.171 0.000 1.033 116 Y CB 0.793 39.236 38.460 -0.029 0.000 1.259 116 Y HN -0.271 nan 8.280 nan 0.000 0.461 117 E N 1.063 121.549 120.200 0.477 0.000 2.373 117 E HA 0.315 4.666 4.350 0.002 0.000 0.267 117 E C -0.573 176.346 176.600 0.531 0.000 1.032 117 E CA -0.245 56.437 56.400 0.469 0.000 0.889 117 E CB 0.670 30.597 29.700 0.378 0.000 0.984 117 E HN 0.645 nan 8.360 nan 0.000 0.425 118 S N 2.751 118.758 115.700 0.512 0.000 2.558 118 S HA 0.054 4.525 4.470 0.002 0.000 0.288 118 S C -0.927 173.974 174.600 0.502 0.000 1.318 118 S CA 0.080 58.526 58.200 0.410 0.000 1.056 118 S CB 0.143 63.401 63.200 0.098 0.000 0.853 118 S HN 0.473 nan 8.310 nan 0.000 0.505 119 Y N 1.160 121.636 120.300 0.293 0.000 2.441 119 Y HA 0.375 4.926 4.550 0.002 0.000 0.334 119 Y C -0.773 175.238 175.900 0.185 0.000 1.061 119 Y CA -0.652 57.614 58.100 0.276 0.000 1.032 119 Y CB 1.653 40.250 38.460 0.228 0.000 1.266 119 Y HN 0.524 nan 8.280 nan 0.000 0.441 120 T N 5.827 120.034 114.554 -0.578 0.000 3.060 120 T HA 0.521 4.872 4.350 0.002 0.000 0.367 120 T C 0.288 174.501 174.700 -0.811 0.000 1.229 120 T CA -0.167 61.639 62.100 -0.488 0.000 1.104 120 T CB 0.312 69.079 68.868 -0.168 0.000 1.083 120 T HN 0.918 nan 8.240 nan 0.000 0.524 121 G N 1.201 109.433 108.800 -0.947 0.000 2.695 121 G HA2 0.358 4.319 3.960 0.002 0.000 0.213 121 G HA3 0.358 4.319 3.960 0.002 0.000 0.213 121 G C 0.746 175.502 174.900 -0.241 0.000 1.406 121 G CA -0.162 44.580 45.100 -0.597 0.000 1.049 121 G HN 0.477 nan 8.290 nan 0.000 0.573 122 Q N -1.314 118.400 119.800 -0.144 0.000 2.324 122 Q HA 0.154 4.495 4.340 0.002 0.000 0.207 122 Q C 1.487 177.409 176.000 -0.131 0.000 0.928 122 Q CA 1.626 57.397 55.803 -0.053 0.000 0.890 122 Q CB -0.016 28.728 28.738 0.009 0.000 1.001 122 Q HN 0.610 nan 8.270 nan 0.000 0.517 123 N N -1.036 117.459 118.700 -0.341 0.000 2.160 123 N HA 0.303 5.044 4.740 0.002 0.000 0.226 123 N C -1.370 173.596 175.510 -0.907 0.000 1.256 123 N CA -0.091 52.692 53.050 -0.445 0.000 0.890 123 N CB 2.462 40.906 38.487 -0.071 0.000 1.116 123 N HN 0.019 nan 8.380 nan 0.000 0.517 124 V N 0.293 119.460 119.914 -1.244 0.000 3.264 124 V HA 0.443 4.564 4.120 0.002 0.000 0.294 124 V C -1.985 173.651 176.094 -0.764 0.000 1.429 124 V CA -0.665 61.066 62.300 -0.949 0.000 1.053 124 V CB 2.560 34.034 31.823 -0.581 0.000 1.128 124 V HN -0.036 nan 8.190 nan 0.000 0.452 125 K N 3.490 123.657 120.400 -0.388 0.000 2.542 125 K HA 0.633 4.954 4.320 0.002 0.000 0.259 125 K C -2.500 174.069 176.600 -0.051 0.000 0.932 125 K CA -0.678 55.523 56.287 -0.144 0.000 0.820 125 K CB 2.290 34.867 32.500 0.128 0.000 1.345 125 K HN 0.746 nan 8.250 nan 0.000 0.432 126 L N 5.204 126.457 121.223 0.050 0.000 2.406 126 L HA 0.582 4.923 4.340 0.002 0.000 0.270 126 L C -1.188 175.763 176.870 0.134 0.000 0.982 126 L CA -0.477 54.465 54.840 0.170 0.000 0.843 126 L CB 1.007 43.264 42.059 0.331 0.000 1.225 126 L HN 0.789 nan 8.230 nan 0.000 0.412 127 R N 2.625 123.151 120.500 0.043 0.000 2.808 127 R HA 0.585 4.926 4.340 0.002 0.000 0.272 127 R C -1.958 174.262 176.300 -0.133 0.000 0.995 127 R CA -0.848 55.256 56.100 0.006 0.000 0.917 127 R CB 1.568 31.871 30.300 0.004 0.000 1.217 127 R HN 0.352 nan 8.270 nan 0.000 0.471 128 Y N 1.150 121.473 120.300 0.037 0.000 2.468 128 Y HA 0.659 5.210 4.550 0.002 0.000 0.342 128 Y C -0.357 175.502 175.900 -0.068 0.000 1.021 128 Y CA -0.507 57.484 58.100 -0.181 0.000 1.079 128 Y CB 1.987 40.349 38.460 -0.163 0.000 1.226 128 Y HN 0.669 nan 8.280 nan 0.000 0.460 129 F N -0.858 118.848 119.950 -0.407 0.000 2.770 129 F HA 0.682 5.210 4.527 0.002 0.000 0.313 129 F C -2.440 173.128 175.800 -0.386 0.000 1.154 129 F CA -1.546 56.277 58.000 -0.295 0.000 0.923 129 F CB 0.940 39.820 39.000 -0.200 0.000 1.301 129 F HN 0.193 nan 8.300 nan 0.000 0.449 130 L N 2.439 123.645 121.223 -0.029 0.000 2.307 130 L HA 0.643 4.984 4.340 0.002 0.000 0.282 130 L C -0.327 176.588 176.870 0.075 0.000 1.051 130 L CA -0.662 54.142 54.840 -0.059 0.000 0.804 130 L CB 1.803 43.887 42.059 0.042 0.000 1.197 130 L HN 0.752 nan 8.230 nan 0.000 0.431 131 R N 2.956 123.446 120.500 -0.016 0.000 2.451 131 R HA 0.687 5.028 4.340 0.002 0.000 0.307 131 R C -1.079 175.205 176.300 -0.027 0.000 0.965 131 R CA -0.415 55.721 56.100 0.060 0.000 0.865 131 R CB 1.527 31.905 30.300 0.131 0.000 1.174 131 R HN 0.711 nan 8.270 nan 0.000 0.455 132 A N 3.183 125.991 122.820 -0.019 0.000 2.290 132 A HA 0.522 4.843 4.320 0.002 0.000 0.310 132 A C -0.692 176.868 177.584 -0.041 0.000 1.202 132 A CA -0.312 51.694 52.037 -0.051 0.000 0.837 132 A CB 1.334 20.317 19.000 -0.029 0.000 1.139 132 A HN 0.681 nan 8.150 nan 0.000 0.509 133 T N 3.127 117.641 114.554 -0.067 0.000 2.841 133 T HA 0.462 4.813 4.350 0.002 0.000 0.285 133 T C -0.396 174.246 174.700 -0.096 0.000 0.991 133 T CA -0.018 62.047 62.100 -0.059 0.000 0.966 133 T CB 0.682 69.525 68.868 -0.042 0.000 0.962 133 T HN 0.461 nan 8.240 nan 0.000 0.438 134 I N 2.822 123.340 120.570 -0.087 0.000 2.291 134 I HA 0.228 4.399 4.170 0.002 0.000 0.290 134 I C 0.696 176.783 176.117 -0.050 0.000 1.050 134 I CA -0.329 60.900 61.300 -0.120 0.000 1.245 134 I CB 0.973 38.904 38.000 -0.115 0.000 1.405 134 I HN 0.503 nan 8.210 nan 0.000 0.478 135 S N 7.027 122.708 115.700 -0.032 0.000 2.549 135 S HA 0.425 4.896 4.470 0.002 0.000 0.283 135 S C 0.031 174.667 174.600 0.059 0.000 1.320 135 S CA -0.244 57.965 58.200 0.016 0.000 1.058 135 S CB 0.400 63.615 63.200 0.024 0.000 0.882 135 S HN 0.515 nan 8.310 nan 0.000 0.498 136 R N 0.866 121.393 120.500 0.044 0.000 2.764 136 R HA 0.331 4.672 4.340 0.002 0.000 0.270 136 R C 0.669 176.987 176.300 0.030 0.000 1.014 136 R CA -1.023 55.108 56.100 0.051 0.000 0.904 136 R CB 1.148 31.477 30.300 0.047 0.000 1.236 136 R HN 0.560 nan 8.270 nan 0.000 0.466 137 R N 0.281 120.796 120.500 0.025 0.000 2.073 137 R HA 0.021 4.362 4.340 0.002 0.000 0.229 137 R C 1.805 178.112 176.300 0.012 0.000 1.120 137 R CA 0.959 57.068 56.100 0.015 0.000 0.967 137 R CB -0.386 29.921 30.300 0.011 0.000 0.862 137 R HN 0.345 nan 8.270 nan 0.000 0.436 138 L N 0.820 122.050 121.223 0.013 0.000 1.913 138 L HA -0.015 4.326 4.340 0.002 0.000 0.215 138 L C 0.181 177.055 176.870 0.008 0.000 1.117 138 L CA 0.877 55.723 54.840 0.010 0.000 0.798 138 L CB -0.421 41.644 42.059 0.010 0.000 0.893 138 L HN 0.268 nan 8.230 nan 0.000 0.440 139 N N 0.459 119.164 118.700 0.009 0.000 2.354 139 N HA 0.198 4.939 4.740 0.002 0.000 0.287 139 N C -1.417 174.098 175.510 0.009 0.000 1.016 139 N CA -0.587 52.467 53.050 0.007 0.000 0.871 139 N CB 1.548 40.037 38.487 0.004 0.000 1.299 139 N HN 0.073 nan 8.380 nan 0.000 0.482 140 D N 0.738 121.142 120.400 0.006 0.000 2.488 140 D HA 0.022 4.663 4.640 0.002 0.000 0.238 140 D C 0.179 176.479 176.300 0.000 0.000 1.138 140 D CA 0.215 54.217 54.000 0.003 0.000 0.873 140 D CB 1.048 41.847 40.800 -0.001 0.000 1.183 140 D HN 0.104 nan 8.370 nan 0.000 0.458 141 V N 3.226 123.139 119.914 -0.002 0.000 2.455 141 V HA 0.207 4.328 4.120 0.002 0.000 0.273 141 V C 0.373 176.461 176.094 -0.010 0.000 1.045 141 V CA -0.321 61.977 62.300 -0.003 0.000 0.976 141 V CB 1.228 33.050 31.823 -0.001 0.000 0.993 141 V HN 0.223 nan 8.190 nan 0.000 0.475 142 V N 5.137 125.048 119.914 -0.005 0.000 2.638 142 V HA 0.610 4.731 4.120 0.002 0.000 0.306 142 V C -0.392 175.703 176.094 0.002 0.000 1.052 142 V CA -0.928 61.370 62.300 -0.004 0.000 0.885 142 V CB 2.109 33.930 31.823 -0.004 0.000 0.999 142 V HN 0.855 nan 8.190 nan 0.000 0.424 143 K N 3.399 123.806 120.400 0.011 0.000 2.471 143 K HA 0.605 4.926 4.320 0.002 0.000 0.252 143 K C -0.913 175.712 176.600 0.040 0.000 0.938 143 K CA -0.271 56.030 56.287 0.023 0.000 0.796 143 K CB 1.796 34.317 32.500 0.034 0.000 1.161 143 K HN 0.749 nan 8.250 nan 0.000 0.425 144 E N 3.899 124.118 120.200 0.033 0.000 2.187 144 E HA 0.324 4.675 4.350 0.002 0.000 0.268 144 E C -1.067 175.582 176.600 0.081 0.000 0.896 144 E CA -0.773 55.662 56.400 0.058 0.000 0.766 144 E CB 2.084 31.738 29.700 -0.077 0.000 1.142 144 E HN 0.550 nan 8.360 nan 0.000 0.408 145 M N 3.167 122.858 119.600 0.151 0.000 2.125 145 M HA 0.285 4.766 4.480 0.002 0.000 0.321 145 M C -1.393 175.043 176.300 0.227 0.000 0.983 145 M CA -0.685 54.730 55.300 0.192 0.000 0.934 145 M CB 0.986 33.722 32.600 0.227 0.000 1.542 145 M HN 0.311 nan 8.290 nan 0.000 0.424 146 D N 5.114 125.642 120.400 0.213 0.000 2.345 146 D HA 0.476 5.117 4.640 0.002 0.000 0.247 146 D C -0.341 176.102 176.300 0.237 0.000 1.108 146 D CA 0.231 54.327 54.000 0.159 0.000 0.894 146 D CB 0.848 41.631 40.800 -0.028 0.000 1.203 146 D HN 0.647 nan 8.370 nan 0.000 0.430 147 I N -1.962 118.708 120.570 0.167 0.000 3.002 147 I HA 0.660 4.831 4.170 0.002 0.000 0.310 147 I C -0.923 175.247 176.117 0.089 0.000 1.087 147 I CA -1.121 60.323 61.300 0.238 0.000 1.017 147 I CB 1.866 40.002 38.000 0.227 0.000 1.226 147 I HN -0.032 nan 8.210 nan 0.000 0.443 148 V N 4.030 124.012 119.914 0.114 0.000 2.513 148 V HA 0.530 4.651 4.120 0.002 0.000 0.299 148 V C -0.179 175.906 176.094 -0.015 0.000 1.035 148 V CA -0.607 61.673 62.300 -0.033 0.000 0.889 148 V CB 1.870 33.621 31.823 -0.121 0.000 0.988 148 V HN 0.580 nan 8.190 nan 0.000 0.440 149 V N 4.596 124.521 119.914 0.018 0.000 2.555 149 V HA 0.526 4.647 4.120 0.002 0.000 0.302 149 V C -0.538 175.708 176.094 0.254 0.000 1.038 149 V CA -0.615 61.701 62.300 0.026 0.000 0.887 149 V CB 1.777 33.493 31.823 -0.178 0.000 0.991 149 V HN 0.892 nan 8.190 nan 0.000 0.434 150 H N 1.231 120.426 119.070 0.208 0.000 2.622 150 H HA 0.537 5.094 4.556 0.002 0.000 0.363 150 H C -0.747 174.799 175.328 0.363 0.000 1.151 150 H CA -0.736 55.493 56.048 0.301 0.000 1.184 150 H CB 2.223 32.191 29.762 0.344 0.000 1.643 150 H HN 0.571 nan 8.280 nan 0.000 0.531 151 T N 4.047 118.830 114.554 0.382 0.000 2.770 151 T HA 0.291 4.643 4.350 0.002 0.000 0.283 151 T C 0.025 174.839 174.700 0.190 0.000 0.988 151 T CA -0.719 61.540 62.100 0.265 0.000 0.957 151 T CB 0.432 69.431 68.868 0.219 0.000 0.930 151 T HN 0.205 nan 8.240 nan 0.000 0.443 152 L N 2.571 123.858 121.223 0.107 0.000 2.334 152 L HA 0.582 4.923 4.340 0.002 0.000 0.277 152 L C 0.585 177.513 176.870 0.095 0.000 1.075 152 L CA -0.465 54.419 54.840 0.074 0.000 0.804 152 L CB 1.262 43.281 42.059 -0.065 0.000 1.174 152 L HN 0.596 nan 8.230 nan 0.000 0.438 153 S N 0.177 115.976 115.700 0.166 0.000 2.751 153 S HA 0.722 5.193 4.470 0.002 0.000 0.310 153 S C -0.441 174.170 174.600 0.018 0.000 1.128 153 S CA -0.585 57.664 58.200 0.081 0.000 0.931 153 S CB 2.259 65.436 63.200 -0.037 0.000 1.177 153 S HN 0.691 nan 8.310 nan 0.000 0.530 154 T N 0.784 115.262 114.554 -0.127 0.000 3.295 154 T HA 0.598 4.949 4.350 0.002 0.000 0.331 154 T C -1.981 172.717 174.700 -0.004 0.000 1.142 154 T CA -0.358 61.647 62.100 -0.158 0.000 1.078 154 T CB 0.181 69.043 68.868 -0.010 0.000 1.150 154 T HN 0.540 nan 8.240 nan 0.000 0.465 155 Y N 2.570 122.482 120.300 -0.647 0.000 2.634 155 Y HA 0.418 4.969 4.550 0.002 0.000 0.340 155 Y C -1.291 174.483 175.900 -0.210 0.000 1.058 155 Y CA -2.825 54.987 58.100 -0.480 0.000 1.081 155 Y CB 1.603 39.642 38.460 -0.702 0.000 1.295 155 Y HN 0.423 nan 8.280 nan 0.000 0.487 156 P HA -0.277 nan 4.420 nan 0.000 0.221 156 P C -0.781 176.548 177.300 0.049 0.000 1.107 156 P CA 1.831 64.928 63.100 -0.004 0.000 0.986 156 P CB 0.054 31.740 31.700 -0.024 0.000 0.774 157 E N 0.347 120.606 120.200 0.099 0.000 2.206 157 E HA 0.296 4.648 4.350 0.002 0.000 0.244 157 E C 0.232 176.871 176.600 0.065 0.000 1.055 157 E CA -0.554 55.920 56.400 0.124 0.000 0.970 157 E CB -0.457 29.397 29.700 0.258 0.000 1.256 157 E HN 0.262 nan 8.360 nan 0.000 0.456 158 L N -0.526 120.710 121.223 0.022 0.000 2.517 158 L HA 0.067 4.408 4.340 0.002 0.000 0.294 158 L C -0.071 176.795 176.870 -0.006 0.000 1.264 158 L CA 0.049 54.891 54.840 0.003 0.000 0.839 158 L CB 0.317 42.365 42.059 -0.018 0.000 1.098 158 L HN 0.109 nan 8.230 nan 0.000 0.525 159 N N 0.636 119.333 118.700 -0.005 0.000 3.114 159 N HA 0.198 4.939 4.740 0.002 0.000 0.289 159 N C -0.111 175.384 175.510 -0.025 0.000 1.519 159 N CA 0.046 53.090 53.050 -0.010 0.000 1.026 159 N CB 0.724 39.218 38.487 0.011 0.000 1.306 159 N HN 0.883 nan 8.380 nan 0.000 0.495 160 S N -0.160 115.513 115.700 -0.044 0.000 2.484 160 S HA 0.494 4.965 4.470 0.002 0.000 0.256 160 S C 0.401 174.952 174.600 -0.082 0.000 1.223 160 S CA -0.431 57.733 58.200 -0.059 0.000 1.002 160 S CB 0.464 63.623 63.200 -0.068 0.000 1.043 160 S HN 0.263 nan 8.310 nan 0.000 0.517 161 S N -0.293 115.339 115.700 -0.113 0.000 2.541 161 S HA 0.717 5.188 4.470 0.002 0.000 0.280 161 S C -1.044 173.405 174.600 -0.252 0.000 1.112 161 S CA -0.978 57.121 58.200 -0.168 0.000 0.925 161 S CB 1.101 64.225 63.200 -0.128 0.000 1.067 161 S HN 0.643 nan 8.310 nan 0.000 0.479 162 I N 1.883 122.184 120.570 -0.449 0.000 2.545 162 I HA 0.537 4.708 4.170 0.002 0.000 0.292 162 I C -0.358 175.370 176.117 -0.648 0.000 1.040 162 I CA -0.708 60.246 61.300 -0.576 0.000 1.068 162 I CB 1.781 39.275 38.000 -0.845 0.000 1.251 162 I HN 0.772 nan 8.210 nan 0.000 0.424 163 K N 6.817 127.001 120.400 -0.359 0.000 2.324 163 K HA 0.751 5.072 4.320 0.002 0.000 0.253 163 K C -0.704 175.844 176.600 -0.085 0.000 0.932 163 K CA -0.694 55.458 56.287 -0.225 0.000 0.799 163 K CB 3.011 35.433 32.500 -0.130 0.000 1.154 163 K HN 0.672 nan 8.250 nan 0.000 0.425 164 M N 0.563 120.177 119.600 0.024 0.000 2.535 164 M HA 0.516 4.997 4.480 0.002 0.000 0.314 164 M C -0.930 175.447 176.300 0.129 0.000 1.153 164 M CA -0.584 54.787 55.300 0.119 0.000 0.924 164 M CB 2.236 34.964 32.600 0.212 0.000 1.710 164 M HN 0.615 nan 8.290 nan 0.000 0.451 165 E N 1.520 121.787 120.200 0.112 0.000 2.393 165 E HA 0.827 5.178 4.350 0.002 0.000 0.273 165 E C -1.951 174.718 176.600 0.116 0.000 0.918 165 E CA -1.029 55.419 56.400 0.080 0.000 0.773 165 E CB 3.046 32.798 29.700 0.087 0.000 1.275 165 E HN 0.622 nan 8.360 nan 0.000 0.451 166 V N -0.128 119.842 119.914 0.092 0.000 3.181 166 V HA 0.783 4.904 4.120 0.002 0.000 0.308 166 V C -0.319 175.842 176.094 0.111 0.000 1.214 166 V CA 0.628 63.001 62.300 0.121 0.000 1.053 166 V CB 1.714 33.601 31.823 0.106 0.000 1.069 166 V HN 1.244 nan 8.190 nan 0.000 0.441 167 G N 1.977 110.848 108.800 0.118 0.000 2.384 167 G HA2 0.000 3.961 3.960 0.002 0.000 0.668 167 G HA3 0.000 3.961 3.960 0.002 0.000 0.668 167 G C -0.516 174.469 174.900 0.140 0.000 1.280 167 G CA -0.236 44.879 45.100 0.026 0.000 0.992 167 G HN 0.882 nan 8.290 nan 0.000 0.512 168 I N -0.646 119.984 120.570 0.100 0.000 4.875 168 I HA 0.480 4.651 4.170 0.002 0.000 0.158 168 I C 1.780 177.922 176.117 0.041 0.000 1.419 168 I CA 0.720 62.084 61.300 0.107 0.000 1.084 168 I CB 0.202 38.267 38.000 0.109 0.000 1.724 168 I HN 0.870 nan 8.210 nan 0.000 0.854 169 E N -0.465 119.744 120.200 0.016 0.000 2.639 169 E HA 0.131 4.482 4.350 0.002 0.000 0.225 169 E C -0.990 175.592 176.600 -0.029 0.000 0.921 169 E CA -0.030 56.354 56.400 -0.027 0.000 1.184 169 E CB 0.861 30.550 29.700 -0.018 0.000 1.160 169 E HN 0.558 nan 8.360 nan 0.000 0.547 170 D N -0.753 119.646 120.400 -0.002 0.000 2.914 170 D HA 0.197 4.838 4.640 0.002 0.000 0.236 170 D C -0.666 175.645 176.300 0.018 0.000 1.405 170 D CA 0.256 54.258 54.000 0.003 0.000 0.900 170 D CB 0.545 41.345 40.800 0.001 0.000 1.518 170 D HN 0.264 nan 8.370 nan 0.000 0.548 171 C N -0.168 119.146 119.300 0.025 0.000 5.552 171 C HA 0.190 4.651 4.460 0.002 0.000 0.274 171 C C -1.071 173.931 174.990 0.020 0.000 1.589 171 C CA -0.604 58.429 59.018 0.026 0.000 1.920 171 C CB -0.605 27.152 27.740 0.028 0.000 1.587 171 C HN 0.435 nan 8.230 nan 0.000 0.458 172 L N 2.095 123.333 121.223 0.024 0.000 2.737 172 L HA 0.575 4.916 4.340 0.002 0.000 0.261 172 L C -1.344 175.579 176.870 0.089 0.000 0.949 172 L CA -0.026 54.815 54.840 0.002 0.000 0.952 172 L CB 1.021 43.000 42.059 -0.134 0.000 1.337 172 L HN 0.552 nan 8.230 nan 0.000 0.430 173 H N 6.156 125.211 119.070 -0.025 0.000 3.172 173 H HA 0.538 5.095 4.556 0.001 0.000 0.322 173 H C -1.325 173.992 175.328 -0.018 0.000 1.003 173 H CA -0.660 55.378 56.048 -0.016 0.000 1.466 173 H CB 1.347 31.111 29.762 0.002 0.000 1.673 173 H HN 0.359 nan 8.280 nan 0.000 0.512 174 I N 3.429 123.873 120.570 -0.210 0.000 2.493 174 I HA 0.290 4.461 4.170 0.002 0.000 0.298 174 I C 0.052 175.996 176.117 -0.289 0.000 0.998 174 I CA -0.615 60.519 61.300 -0.277 0.000 1.137 174 I CB 1.704 39.556 38.000 -0.246 0.000 1.310 174 I HN 0.673 nan 8.210 nan 0.000 0.445 175 E N 4.519 124.596 120.200 -0.205 0.000 2.246 175 E HA 0.434 4.785 4.350 0.002 0.000 0.266 175 E C -1.980 174.723 176.600 0.172 0.000 0.880 175 E CA -0.495 55.864 56.400 -0.067 0.000 0.762 175 E CB 1.975 31.586 29.700 -0.149 0.000 1.180 175 E HN 0.335 nan 8.360 nan 0.000 0.416 176 F N 3.839 123.801 119.950 0.020 0.000 2.449 176 F HA 0.446 4.974 4.527 0.002 0.000 0.342 176 F C -0.907 174.982 175.800 0.149 0.000 1.127 176 F CA -1.101 56.943 58.000 0.073 0.000 0.975 176 F CB 1.349 40.379 39.000 0.050 0.000 1.146 176 F HN 0.495 nan 8.300 nan 0.000 0.444 177 E N 6.159 126.332 120.200 -0.045 0.000 2.195 177 E HA 0.538 4.889 4.350 0.002 0.000 0.271 177 E C -1.855 174.545 176.600 -0.334 0.000 0.923 177 E CA -0.642 55.620 56.400 -0.230 0.000 0.790 177 E CB 1.899 31.634 29.700 0.057 0.000 1.155 177 E HN 0.611 nan 8.360 nan 0.000 0.402 178 Y N 1.307 121.377 120.300 -0.384 0.000 2.609 178 Y HA 0.317 4.868 4.550 0.001 0.000 0.336 178 Y C 0.178 176.033 175.900 -0.075 0.000 1.129 178 Y CA -1.023 56.929 58.100 -0.247 0.000 1.040 178 Y CB 0.288 38.529 38.460 -0.365 0.000 1.310 178 Y HN 0.516 nan 8.280 nan 0.000 0.460 179 N N 0.776 119.583 118.700 0.178 0.000 2.188 179 N HA 0.016 4.757 4.740 0.002 0.000 0.184 179 N C -0.554 174.959 175.510 0.006 0.000 1.018 179 N CA 1.063 54.157 53.050 0.074 0.000 0.858 179 N CB 0.194 38.745 38.487 0.106 0.000 0.989 179 N HN 0.615 nan 8.380 nan 0.000 0.426 180 K N -1.272 119.167 120.400 0.066 0.000 2.443 180 K HA 0.333 4.654 4.320 0.002 0.000 0.251 180 K C -0.057 176.507 176.600 -0.061 0.000 0.972 180 K CA -0.409 55.743 56.287 -0.225 0.000 0.833 180 K CB 2.018 34.055 32.500 -0.771 0.000 1.317 180 K HN 0.067 nan 8.250 nan 0.000 0.441 181 S N 0.753 116.409 115.700 -0.073 0.000 2.517 181 S HA 0.156 4.628 4.470 0.002 0.000 0.214 181 S C 0.035 174.673 174.600 0.063 0.000 0.991 181 S CA 0.181 58.428 58.200 0.078 0.000 0.906 181 S CB 0.170 63.396 63.200 0.042 0.000 0.789 181 S HN 0.450 nan 8.310 nan 0.000 0.513 182 K N 0.192 120.539 120.400 -0.088 0.000 2.422 182 K HA 0.592 4.913 4.320 0.002 0.000 0.251 182 K C -1.983 174.534 176.600 -0.138 0.000 0.933 182 K CA -0.581 55.746 56.287 0.066 0.000 0.798 182 K CB 1.896 34.533 32.500 0.229 0.000 1.238 182 K HN 0.212 nan 8.250 nan 0.000 0.428 183 Y N 0.353 120.759 120.300 0.176 0.000 2.524 183 Y HA 0.241 4.792 4.550 0.002 0.000 0.347 183 Y C 0.109 175.659 175.900 -0.584 0.000 1.005 183 Y CA -1.048 56.983 58.100 -0.116 0.000 1.025 183 Y CB 1.569 39.910 38.460 -0.199 0.000 1.275 183 Y HN 0.705 nan 8.280 nan 0.000 0.460 184 H N -0.338 118.265 119.070 -0.779 0.000 2.500 184 H HA 0.432 4.989 4.556 0.002 0.000 0.351 184 H C 0.287 175.298 175.328 -0.529 0.000 1.281 184 H CA -0.982 54.333 56.048 -1.221 0.000 1.368 184 H CB 0.670 29.360 29.762 -1.788 0.000 1.616 184 H HN 0.651 nan 8.280 nan 0.000 0.591 185 L N -0.571 120.511 121.223 -0.235 0.000 2.633 185 L HA 0.035 4.376 4.340 0.002 0.000 0.235 185 L C 1.117 177.948 176.870 -0.066 0.000 1.163 185 L CA 1.147 55.898 54.840 -0.148 0.000 0.859 185 L CB -0.336 41.661 42.059 -0.103 0.000 0.973 185 L HN 0.645 nan 8.230 nan 0.000 0.451 186 K N -1.358 119.048 120.400 0.010 0.000 2.501 186 K HA 0.128 4.449 4.320 0.002 0.000 0.204 186 K C -0.013 176.544 176.600 -0.073 0.000 1.067 186 K CA -0.279 56.037 56.287 0.049 0.000 1.060 186 K CB 0.688 33.290 32.500 0.171 0.000 0.873 186 K HN 0.032 nan 8.250 nan 0.000 0.540 187 D N 0.462 120.593 120.400 -0.449 0.000 2.447 187 D HA 0.197 4.838 4.640 0.002 0.000 0.265 187 D C -0.591 175.605 176.300 -0.173 0.000 1.250 187 D CA -0.229 53.509 54.000 -0.437 0.000 1.046 187 D CB 1.322 41.761 40.800 -0.601 0.000 1.095 187 D HN -0.267 nan 8.370 nan 0.000 0.555 188 V N 1.640 121.479 119.914 -0.125 0.000 2.540 188 V HA 0.363 4.484 4.120 0.002 0.000 0.302 188 V C 0.120 176.057 176.094 -0.261 0.000 1.035 188 V CA -0.769 61.382 62.300 -0.248 0.000 0.873 188 V CB 1.571 33.244 31.823 -0.250 0.000 0.992 188 V HN 0.333 nan 8.190 nan 0.000 0.428 189 I N 4.524 124.819 120.570 -0.458 0.000 2.337 189 I HA 0.329 4.500 4.170 0.002 0.000 0.291 189 I C -0.469 175.526 176.117 -0.204 0.000 1.046 189 I CA -0.345 60.683 61.300 -0.453 0.000 1.324 189 I CB 1.316 38.931 38.000 -0.641 0.000 1.409 189 I HN 0.288 nan 8.210 nan 0.000 0.494 190 V N 6.354 126.259 119.914 -0.014 0.000 2.350 190 V HA 0.766 4.887 4.120 0.002 0.000 0.285 190 V C 0.478 176.625 176.094 0.087 0.000 1.014 190 V CA -0.200 62.103 62.300 0.005 0.000 0.831 190 V CB 1.071 32.910 31.823 0.027 0.000 1.000 190 V HN 0.980 nan 8.190 nan 0.000 0.433 191 G N 4.067 112.930 108.800 0.106 0.000 2.870 191 G HA2 0.755 4.716 3.960 0.002 0.000 0.299 191 G HA3 0.755 4.716 3.960 0.002 0.000 0.299 191 G C -1.567 173.441 174.900 0.181 0.000 1.324 191 G CA -0.678 44.539 45.100 0.195 0.000 0.808 191 G HN 0.484 nan 8.290 nan 0.000 0.535 192 K N -0.305 120.247 120.400 0.253 0.000 2.543 192 K HA 0.438 4.759 4.320 0.002 0.000 0.255 192 K C -1.423 175.203 176.600 0.042 0.000 0.934 192 K CA -0.756 55.527 56.287 -0.007 0.000 0.810 192 K CB 2.258 34.598 32.500 -0.267 0.000 1.315 192 K HN 0.238 nan 8.250 nan 0.000 0.433 193 I N 4.004 124.475 120.570 -0.165 0.000 2.315 193 I HA 0.217 4.388 4.170 0.002 0.000 0.291 193 I C -0.767 175.129 176.117 -0.369 0.000 1.006 193 I CA -0.420 60.744 61.300 -0.226 0.000 1.265 193 I CB 0.615 38.410 38.000 -0.340 0.000 1.387 193 I HN 0.541 nan 8.210 nan 0.000 0.475 194 Y N 6.031 126.225 120.300 -0.175 0.000 2.417 194 Y HA 0.332 4.883 4.550 0.001 0.000 0.336 194 Y C -0.012 175.753 175.900 -0.225 0.000 0.961 194 Y CA -0.578 57.458 58.100 -0.106 0.000 1.215 194 Y CB 0.685 39.108 38.460 -0.062 0.000 1.120 194 Y HN 0.302 nan 8.280 nan 0.000 0.499 195 F N 4.611 124.609 119.950 0.080 0.000 2.541 195 F HA 0.116 4.645 4.527 0.004 0.000 0.347 195 F C 0.871 176.707 175.800 0.058 0.000 1.242 195 F CA 0.094 58.118 58.000 0.040 0.000 1.123 195 F CB 0.101 39.109 39.000 0.014 0.000 1.354 195 F HN 0.535 nan 8.300 nan 0.000 0.621 196 L N 0.806 122.109 121.223 0.134 0.000 2.477 196 L HA 0.139 4.480 4.340 0.002 0.000 0.220 196 L C 0.748 177.704 176.870 0.143 0.000 1.106 196 L CA 0.429 55.345 54.840 0.126 0.000 0.851 196 L CB 0.088 42.191 42.059 0.073 0.000 0.994 196 L HN 0.473 nan 8.230 nan 0.000 0.462 197 S N -0.411 115.377 115.700 0.147 0.000 2.605 197 S HA 0.463 4.934 4.470 0.002 0.000 0.279 197 S C -0.897 173.768 174.600 0.109 0.000 1.166 197 S CA -0.408 57.867 58.200 0.124 0.000 0.975 197 S CB 1.630 64.910 63.200 0.134 0.000 1.111 197 S HN -0.185 nan 8.310 nan 0.000 0.465 198 V N 5.548 125.514 119.914 0.087 0.000 2.546 198 V HA 0.380 4.501 4.120 0.002 0.000 0.260 198 V C 0.508 176.627 176.094 0.041 0.000 0.933 198 V CA -0.519 61.823 62.300 0.070 0.000 0.994 198 V CB 1.075 32.954 31.823 0.093 0.000 1.160 198 V HN 0.810 nan 8.190 nan 0.000 0.523 199 E N 1.589 121.809 120.200 0.034 0.000 2.435 199 E HA 0.224 4.575 4.350 0.002 0.000 0.195 199 E C 0.381 176.995 176.600 0.023 0.000 1.029 199 E CA 0.667 57.083 56.400 0.026 0.000 0.865 199 E CB 0.821 30.536 29.700 0.025 0.000 0.833 199 E HN 0.632 nan 8.360 nan 0.000 0.510 200 I N 1.436 122.018 120.570 0.020 0.000 2.465 200 I HA 0.183 4.355 4.170 0.002 0.000 0.291 200 I C 0.309 176.438 176.117 0.021 0.000 1.014 200 I CA -1.043 60.270 61.300 0.021 0.000 1.093 200 I CB 1.709 39.722 38.000 0.022 0.000 1.267 200 I HN -0.419 nan 8.210 nan 0.000 0.431 201 K N 5.981 126.397 120.400 0.026 0.000 2.412 201 K HA 0.335 4.656 4.320 0.002 0.000 0.281 201 K C -0.398 176.224 176.600 0.037 0.000 1.027 201 K CA 0.066 56.369 56.287 0.026 0.000 0.989 201 K CB 0.749 33.264 32.500 0.024 0.000 0.935 201 K HN 0.513 nan 8.250 nan 0.000 0.475 202 I N 3.792 124.386 120.570 0.039 0.000 2.312 202 I HA 0.052 4.223 4.170 0.002 0.000 0.291 202 I C 1.622 177.782 176.117 0.072 0.000 1.031 202 I CA -0.077 61.258 61.300 0.059 0.000 1.293 202 I CB 1.026 39.074 38.000 0.081 0.000 1.403 202 I HN 0.541 nan 8.210 nan 0.000 0.484 203 K N 4.607 125.067 120.400 0.099 0.000 2.186 203 K HA -0.032 4.289 4.320 0.002 0.000 0.202 203 K C 0.094 176.804 176.600 0.182 0.000 1.052 203 K CA 0.973 57.329 56.287 0.116 0.000 0.965 203 K CB 0.350 32.918 32.500 0.113 0.000 0.746 203 K HN 0.704 nan 8.250 nan 0.000 0.457 204 H N -1.178 117.935 119.070 0.071 0.000 3.094 204 H HA 0.374 4.931 4.556 0.001 0.000 0.346 204 H C -1.856 173.528 175.328 0.093 0.000 1.238 204 H CA -0.781 55.312 56.048 0.075 0.000 1.209 204 H CB 1.230 31.034 29.762 0.070 0.000 1.911 204 H HN 0.017 nan 8.280 nan 0.000 0.540 205 M N 3.742 122.903 119.600 -0.733 0.000 2.365 205 M HA 0.381 4.862 4.480 0.002 0.000 0.288 205 M C -2.124 173.912 176.300 -0.439 0.000 1.152 205 M CA -0.232 54.821 55.300 -0.412 0.000 0.948 205 M CB 2.240 34.772 32.600 -0.114 0.000 1.729 205 M HN 0.830 nan 8.290 nan 0.000 0.487 206 E N 4.238 124.316 120.200 -0.204 0.000 2.413 206 E HA 0.642 4.993 4.350 0.002 0.000 0.277 206 E C -1.619 174.935 176.600 -0.077 0.000 0.958 206 E CA -1.023 55.328 56.400 -0.082 0.000 0.779 206 E CB 2.349 32.063 29.700 0.023 0.000 1.278 206 E HN 0.708 nan 8.360 nan 0.000 0.456 207 I N 1.601 122.117 120.570 -0.090 0.000 2.377 207 I HA 0.359 4.530 4.170 0.002 0.000 0.293 207 I C -0.895 175.177 176.117 -0.076 0.000 0.987 207 I CA -0.887 60.311 61.300 -0.170 0.000 1.185 207 I CB 1.365 39.132 38.000 -0.387 0.000 1.341 207 I HN 0.421 nan 8.210 nan 0.000 0.455 208 D N 6.751 127.109 120.400 -0.069 0.000 2.342 208 D HA 0.545 5.186 4.640 0.002 0.000 0.243 208 D C -0.395 175.864 176.300 -0.068 0.000 1.019 208 D CA -0.249 53.716 54.000 -0.058 0.000 0.864 208 D CB 2.861 43.634 40.800 -0.045 0.000 1.315 208 D HN 0.266 nan 8.370 nan 0.000 0.468 209 I N 2.016 122.527 120.570 -0.098 0.000 2.339 209 I HA 0.368 4.539 4.170 0.002 0.000 0.290 209 I C -0.172 175.939 176.117 -0.010 0.000 0.994 209 I CA -0.523 60.736 61.300 -0.068 0.000 1.191 209 I CB 1.025 38.930 38.000 -0.159 0.000 1.343 209 I HN 0.088 nan 8.210 nan 0.000 0.458 210 I N 6.360 126.971 120.570 0.069 0.000 2.465 210 I HA 0.310 4.481 4.170 0.002 0.000 0.291 210 I C -0.194 175.972 176.117 0.081 0.000 1.014 210 I CA -0.715 60.622 61.300 0.061 0.000 1.093 210 I CB 2.073 40.092 38.000 0.032 0.000 1.267 210 I HN 0.463 nan 8.210 nan 0.000 0.431 211 K N 6.460 126.852 120.400 -0.014 0.000 2.234 211 K HA 0.463 4.784 4.320 0.002 0.000 0.277 211 K C -0.683 175.852 176.600 -0.107 0.000 1.038 211 K CA -0.545 55.601 56.287 -0.236 0.000 0.888 211 K CB 0.733 33.105 32.500 -0.213 0.000 1.091 211 K HN 0.517 nan 8.250 nan 0.000 0.467 212 R N 3.463 123.919 120.500 -0.073 0.000 2.246 212 R HA 0.109 4.450 4.340 0.002 0.000 0.332 212 R C -0.696 175.601 176.300 -0.004 0.000 0.974 212 R CA -0.504 55.607 56.100 0.019 0.000 0.837 212 R CB 1.362 31.729 30.300 0.112 0.000 1.145 212 R HN 0.623 nan 8.270 nan 0.000 0.467 213 E N 2.456 122.669 120.200 0.021 0.000 2.167 213 E HA 0.139 4.490 4.350 0.002 0.000 0.284 213 E C -0.937 175.689 176.600 0.042 0.000 1.016 213 E CA -0.226 56.200 56.400 0.042 0.000 0.817 213 E CB 1.160 30.912 29.700 0.085 0.000 1.080 213 E HN 0.314 nan 8.360 nan 0.000 0.397 214 T N 3.986 118.558 114.554 0.030 0.000 2.842 214 T HA 0.285 4.636 4.350 0.002 0.000 0.308 214 T C -0.887 173.803 174.700 -0.016 0.000 1.041 214 T CA -0.529 61.531 62.100 -0.067 0.000 0.964 214 T CB 1.285 70.127 68.868 -0.043 0.000 0.972 214 T HN 0.328 nan 8.240 nan 0.000 0.460 215 T N 2.242 116.777 114.554 -0.032 0.000 2.797 215 T HA 0.784 5.135 4.350 0.002 0.000 0.279 215 T C 0.773 175.513 174.700 0.066 0.000 0.991 215 T CA -0.356 61.790 62.100 0.077 0.000 0.979 215 T CB 1.814 70.741 68.868 0.099 0.000 0.943 215 T HN 0.798 nan 8.240 nan 0.000 0.444 216 G N 1.610 110.449 108.800 0.065 0.000 2.070 216 G HA2 0.386 4.347 3.960 0.002 0.000 0.076 216 G HA3 0.386 4.347 3.960 0.002 0.000 0.076 216 G C 0.339 175.246 174.900 0.012 0.000 0.735 216 G CA 0.678 45.809 45.100 0.051 0.000 1.158 216 G HN 1.648 nan 8.290 nan 0.000 0.393 217 T N -2.503 112.033 114.554 -0.030 0.000 14.119 217 T HA 0.150 4.501 4.350 0.002 0.000 0.419 217 T C 1.434 176.115 174.700 -0.033 0.000 1.444 217 T CA 1.434 63.515 62.100 -0.032 0.000 2.339 217 T CB -1.620 67.230 68.868 -0.031 0.000 2.755 217 T HN 2.427 nan 8.240 nan 0.000 0.268 218 G N 1.928 110.718 108.800 -0.017 0.000 2.495 218 G HA2 0.682 4.643 3.960 0.002 0.000 0.318 218 G HA3 0.682 4.643 3.960 0.002 0.000 0.318 218 G C -1.960 172.944 174.900 0.006 0.000 1.257 218 G CA -0.834 44.259 45.100 -0.012 0.000 0.962 218 G HN 0.599 nan 8.290 nan 0.000 0.483 219 P HA 0.102 nan 4.420 nan 0.000 0.245 219 P C -0.060 177.197 177.300 -0.071 0.000 1.203 219 P CA 0.107 63.191 63.100 -0.027 0.000 0.792 219 P CB 0.473 32.163 31.700 -0.017 0.000 0.997 220 N N -0.878 117.759 118.700 -0.105 0.000 2.370 220 N HA 0.443 5.184 4.740 0.002 0.000 0.303 220 N C -1.205 174.093 175.510 -0.353 0.000 1.103 220 N CA -0.802 52.091 53.050 -0.261 0.000 0.848 220 N CB 2.091 40.359 38.487 -0.365 0.000 1.235 220 N HN -0.339 nan 8.380 nan 0.000 0.496 221 V N 1.575 121.221 119.914 -0.446 0.000 2.815 221 V HA 0.487 4.608 4.120 0.002 0.000 0.314 221 V C -1.110 174.560 176.094 -0.706 0.000 1.064 221 V CA -0.603 61.445 62.300 -0.419 0.000 0.952 221 V CB 0.980 32.679 31.823 -0.207 0.000 1.020 221 V HN 0.574 nan 8.190 nan 0.000 0.439 222 Y N 1.677 121.782 120.300 -0.325 0.000 2.499 222 Y HA 0.658 5.209 4.550 0.002 0.000 0.347 222 Y C 0.069 175.724 175.900 -0.409 0.000 0.987 222 Y CA -0.760 57.194 58.100 -0.242 0.000 1.044 222 Y CB 1.926 40.283 38.460 -0.171 0.000 1.245 222 Y HN 0.561 nan 8.280 nan 0.000 0.461 223 H N 1.443 120.595 119.070 0.137 0.000 2.759 223 H HA 0.385 4.942 4.556 0.002 0.000 0.354 223 H C -1.421 173.954 175.328 0.079 0.000 1.074 223 H CA -0.826 55.266 56.048 0.073 0.000 1.226 223 H CB 2.637 32.409 29.762 0.016 0.000 1.648 223 H HN 0.626 nan 8.280 nan 0.000 0.529 224 E N 2.825 123.115 120.200 0.150 0.000 2.260 224 E HA 0.234 4.585 4.350 0.002 0.000 0.266 224 E C -1.207 175.433 176.600 0.067 0.000 0.887 224 E CA -0.746 55.716 56.400 0.103 0.000 0.777 224 E CB 0.978 30.730 29.700 0.087 0.000 1.205 224 E HN 0.480 nan 8.360 nan 0.000 0.414 225 N N 3.394 122.120 118.700 0.043 0.000 2.405 225 N HA 0.372 5.113 4.740 0.002 0.000 0.299 225 N C -1.342 174.175 175.510 0.011 0.000 1.075 225 N CA -0.611 52.445 53.050 0.011 0.000 0.884 225 N CB 1.620 40.095 38.487 -0.020 0.000 1.194 225 N HN 0.453 nan 8.380 nan 0.000 0.491 226 D N 0.142 120.546 120.400 0.006 0.000 2.686 226 D HA 0.223 4.864 4.640 0.002 0.000 0.249 226 D C -1.040 175.266 176.300 0.010 0.000 1.260 226 D CA -0.270 53.740 54.000 0.016 0.000 0.910 226 D CB 1.164 41.984 40.800 0.033 0.000 1.323 226 D HN 0.182 nan 8.370 nan 0.000 0.561 227 T N 5.357 119.913 114.554 0.003 0.000 2.727 227 T HA 0.134 4.485 4.350 0.002 0.000 0.295 227 T C 1.706 176.403 174.700 -0.007 0.000 0.915 227 T CA -0.411 61.683 62.100 -0.009 0.000 1.066 227 T CB 0.426 69.284 68.868 -0.016 0.000 0.891 227 T HN 0.336 nan 8.240 nan 0.000 0.516 228 I N 1.718 122.272 120.570 -0.028 0.000 2.480 228 I HA 0.213 4.384 4.170 0.002 0.000 0.251 228 I C 1.345 177.332 176.117 -0.216 0.000 1.124 228 I CA 0.575 61.843 61.300 -0.053 0.000 1.444 228 I CB -0.776 37.204 38.000 -0.033 0.000 1.098 228 I HN 0.555 nan 8.210 nan 0.000 0.428 229 A N 1.101 123.728 122.820 -0.321 0.000 2.486 229 A HA 0.636 4.957 4.320 0.002 0.000 0.300 229 A C -0.438 177.055 177.584 -0.151 0.000 1.048 229 A CA -0.571 51.206 52.037 -0.433 0.000 0.696 229 A CB 1.879 20.255 19.000 -1.039 0.000 1.278 229 A HN 0.137 nan 8.150 nan 0.000 0.405 230 K N 1.721 122.108 120.400 -0.021 0.000 2.613 230 K HA 0.499 4.820 4.320 0.002 0.000 0.248 230 K C -2.193 174.468 176.600 0.101 0.000 0.959 230 K CA -0.365 55.943 56.287 0.034 0.000 0.855 230 K CB 1.182 33.705 32.500 0.037 0.000 1.143 230 K HN 0.766 nan 8.250 nan 0.000 0.437 231 Y N 3.943 124.221 120.300 -0.036 0.000 2.334 231 Y HA 0.297 4.847 4.550 0.001 0.000 0.336 231 Y C -0.688 175.184 175.900 -0.046 0.000 0.960 231 Y CA -0.549 57.535 58.100 -0.027 0.000 1.164 231 Y CB 1.121 39.547 38.460 -0.057 0.000 1.155 231 Y HN 0.579 nan 8.280 nan 0.000 0.478 232 E N 5.788 125.951 120.200 -0.061 0.000 2.283 232 E HA 0.315 4.666 4.350 0.002 0.000 0.271 232 E C -1.271 175.342 176.600 0.021 0.000 1.031 232 E CA -0.885 55.514 56.400 -0.001 0.000 0.868 232 E CB 2.137 31.837 29.700 0.000 0.000 1.094 232 E HN 0.520 nan 8.360 nan 0.000 0.401 233 I N 2.344 122.924 120.570 0.018 0.000 2.382 233 I HA 0.166 4.337 4.170 0.002 0.000 0.286 233 I C -0.164 175.965 176.117 0.020 0.000 1.002 233 I CA -0.436 60.902 61.300 0.062 0.000 1.135 233 I CB 1.157 39.211 38.000 0.089 0.000 1.288 233 I HN 0.422 nan 8.210 nan 0.000 0.448 234 M N 3.916 123.532 119.600 0.027 0.000 2.202 234 M HA 0.280 4.761 4.480 0.002 0.000 0.316 234 M C -0.046 176.254 176.300 0.001 0.000 1.138 234 M CA 0.419 55.726 55.300 0.011 0.000 1.151 234 M CB 0.060 32.660 32.600 0.000 0.000 1.422 234 M HN 0.633 nan 8.290 nan 0.000 0.471 243 S N 0.217 115.981 115.700 0.107 0.000 2.874 243 S HA 0.928 5.399 4.470 0.002 0.000 0.318 243 S C -1.029 173.603 174.600 0.053 0.000 1.109 243 S CA -0.987 57.221 58.200 0.012 0.000 0.878 243 S CB 0.957 64.020 63.200 -0.227 0.000 1.307 243 S HN 0.981 nan 8.310 nan 0.000 0.592 244 I N 1.410 121.960 120.570 -0.034 0.000 2.731 244 I HA 0.307 4.479 4.170 0.002 0.000 0.286 244 I C -3.131 172.956 176.117 -0.050 0.000 1.421 244 I CA -1.715 59.595 61.300 0.016 0.000 1.071 244 I CB 2.972 41.042 38.000 0.117 0.000 1.375 244 I HN 0.398 nan 8.210 nan 0.000 0.425 245 P HA 0.419 nan 4.420 nan 0.000 0.282 245 P C -1.136 176.136 177.300 -0.047 0.000 1.249 245 P CA -0.388 62.693 63.100 -0.030 0.000 0.806 245 P CB 0.939 32.641 31.700 0.003 0.000 0.984 246 I N 3.218 123.736 120.570 -0.086 0.000 2.474 246 I HA 0.435 4.606 4.170 0.002 0.000 0.294 246 I C 0.316 176.325 176.117 -0.180 0.000 1.005 246 I CA -0.699 60.456 61.300 -0.241 0.000 1.113 246 I CB 1.584 39.388 38.000 -0.327 0.000 1.289 246 I HN 0.248 nan 8.210 nan 0.000 0.436 247 R N 6.854 127.224 120.500 -0.217 0.000 2.500 247 R HA 0.564 4.905 4.340 0.002 0.000 0.299 247 R C -1.260 174.846 176.300 -0.323 0.000 1.038 247 R CA -0.654 55.271 56.100 -0.292 0.000 0.903 247 R CB 2.135 32.292 30.300 -0.239 0.000 1.177 247 R HN 0.508 nan 8.270 nan 0.000 0.455 248 L N 3.895 124.880 121.223 -0.397 0.000 2.298 248 L HA 0.509 4.850 4.340 0.002 0.000 0.284 248 L C -0.489 176.196 176.870 -0.308 0.000 1.013 248 L CA -0.709 54.007 54.840 -0.207 0.000 0.824 248 L CB 0.820 42.769 42.059 -0.183 0.000 1.221 248 L HN 0.365 nan 8.230 nan 0.000 0.418 249 F N 4.023 124.038 119.950 0.108 0.000 2.377 249 F HA 0.256 4.784 4.527 0.001 0.000 0.360 249 F C 1.286 177.127 175.800 0.069 0.000 1.147 249 F CA -0.434 57.588 58.000 0.037 0.000 1.170 249 F CB 0.596 39.592 39.000 -0.007 0.000 1.339 249 F HN 0.436 nan 8.300 nan 0.000 0.552 250 L N 2.284 123.588 121.223 0.135 0.000 2.127 250 L HA -0.240 4.101 4.340 0.002 0.000 0.211 250 L C 2.514 179.455 176.870 0.120 0.000 1.089 250 L CA 1.206 56.127 54.840 0.136 0.000 0.757 250 L CB -0.637 41.382 42.059 -0.068 0.000 0.899 250 L HN 0.728 nan 8.230 nan 0.000 0.434 251 A N 0.584 123.447 122.820 0.071 0.000 2.076 251 A HA -0.148 4.173 4.320 0.002 0.000 0.220 251 A C 2.374 179.931 177.584 -0.044 0.000 1.160 251 A CA 1.622 53.674 52.037 0.025 0.000 0.653 251 A CB -1.067 17.953 19.000 0.032 0.000 0.801 251 A HN 0.473 nan 8.150 nan 0.000 0.455 252 G N -1.844 106.866 108.800 -0.149 0.000 2.448 252 G HA2 0.074 4.035 3.960 0.002 0.000 0.219 252 G HA3 0.074 4.035 3.960 0.002 0.000 0.219 252 G C 0.426 175.070 174.900 -0.428 0.000 1.127 252 G CA 0.577 45.432 45.100 -0.408 0.000 0.766 252 G HN 0.497 nan 8.290 nan 0.000 0.552 253 Y N 0.172 120.488 120.300 0.025 0.000 2.420 253 Y HA 0.437 4.988 4.550 0.001 0.000 0.334 253 Y C 0.043 175.959 175.900 0.027 0.000 1.094 253 Y CA -1.498 56.617 58.100 0.027 0.000 1.126 253 Y CB 1.105 39.580 38.460 0.025 0.000 1.217 253 Y HN -0.113 nan 8.280 nan 0.000 0.462 254 E N 3.834 124.155 120.200 0.201 0.000 2.159 254 E HA 0.212 4.563 4.350 0.002 0.000 0.272 254 E C -0.880 175.816 176.600 0.160 0.000 1.138 254 E CA 0.221 56.706 56.400 0.142 0.000 0.915 254 E CB 0.146 29.917 29.700 0.118 0.000 1.028 254 E HN 0.538 nan 8.360 nan 0.000 0.423 255 L N 1.703 122.997 121.223 0.119 0.000 2.350 255 L HA 0.502 4.843 4.340 0.002 0.000 0.260 255 L C 0.459 177.392 176.870 0.105 0.000 1.015 255 L CA -0.886 54.010 54.840 0.093 0.000 0.821 255 L CB 2.242 44.260 42.059 -0.070 0.000 1.370 255 L HN 0.413 nan 8.230 nan 0.000 0.416 256 T N -1.736 112.918 114.554 0.167 0.000 2.930 256 T HA 0.680 5.031 4.350 0.002 0.000 0.290 256 T C -2.822 171.929 174.700 0.085 0.000 1.052 256 T CA -2.257 59.957 62.100 0.189 0.000 1.017 256 T CB 2.163 71.246 68.868 0.359 0.000 1.137 256 T HN 0.169 nan 8.240 nan 0.000 0.511 257 P HA 0.232 nan 4.420 nan 0.000 0.271 257 P C -0.099 177.311 177.300 0.184 0.000 1.233 257 P CA -0.239 62.909 63.100 0.080 0.000 0.789 257 P CB -0.040 31.730 31.700 0.115 0.000 0.951 258 T N 2.153 116.814 114.554 0.177 0.000 2.928 258 T HA 0.215 4.567 4.350 0.002 0.000 0.305 258 T C 0.270 175.035 174.700 0.107 0.000 1.035 258 T CA 0.628 62.852 62.100 0.207 0.000 1.145 258 T CB -0.417 68.549 68.868 0.163 0.000 0.963 258 T HN 0.239 nan 8.240 nan 0.000 0.545 259 M N 3.453 123.070 119.600 0.029 0.000 2.093 259 M HA 0.409 4.890 4.480 0.002 0.000 0.297 259 M C -0.350 175.856 176.300 -0.157 0.000 0.938 259 M CA -0.693 54.562 55.300 -0.076 0.000 0.920 259 M CB 1.809 34.331 32.600 -0.130 0.000 1.517 259 M HN 0.248 nan 8.290 nan 0.000 0.427 260 R N 1.912 122.329 120.500 -0.140 0.000 2.288 260 R HA 0.344 4.685 4.340 0.002 0.000 0.326 260 R C -0.977 175.203 176.300 -0.200 0.000 0.959 260 R CA 0.112 56.132 56.100 -0.134 0.000 0.834 260 R CB 0.363 30.631 30.300 -0.053 0.000 1.157 260 R HN 0.674 nan 8.270 nan 0.000 0.470 261 D N 3.324 123.579 120.400 -0.241 0.000 2.697 261 D HA -0.173 4.468 4.640 0.002 0.000 0.238 261 D C -0.579 175.491 176.300 -0.383 0.000 1.152 261 D CA 0.625 54.473 54.000 -0.254 0.000 0.666 261 D CB -0.340 40.374 40.800 -0.143 0.000 1.037 261 D HN 0.399 nan 8.370 nan 0.000 0.423 262 I N 1.169 121.329 120.570 -0.682 0.000 2.576 262 I HA -0.011 4.160 4.170 0.002 0.000 0.288 262 I C 1.392 177.061 176.117 -0.747 0.000 1.126 262 I CA 0.306 61.050 61.300 -0.927 0.000 1.362 262 I CB -0.243 36.873 38.000 -1.475 0.000 1.419 262 I HN 0.297 nan 8.210 nan 0.000 0.533 263 N N 5.930 124.293 118.700 -0.563 0.000 2.710 263 N HA -0.248 4.493 4.740 0.002 0.000 0.249 263 N C 0.370 175.764 175.510 -0.194 0.000 1.059 263 N CA 0.753 53.634 53.050 -0.280 0.000 0.720 263 N CB -0.395 37.933 38.487 -0.265 0.000 0.983 263 N HN 0.572 nan 8.380 nan 0.000 0.544 264 K N -2.588 117.691 120.400 -0.202 0.000 3.020 264 K HA -0.263 4.058 4.320 0.002 0.000 0.266 264 K C 0.575 177.102 176.600 -0.121 0.000 1.067 264 K CA 1.247 57.449 56.287 -0.142 0.000 0.780 264 K CB -1.057 31.390 32.500 -0.087 0.000 1.220 264 K HN 0.490 nan 8.250 nan 0.000 0.483 265 K N -0.401 119.919 120.400 -0.133 0.000 2.350 265 K HA 0.194 4.515 4.320 0.002 0.000 0.196 265 K C 1.108 177.791 176.600 0.138 0.000 1.084 265 K CA 0.946 57.236 56.287 0.004 0.000 0.967 265 K CB 0.342 32.887 32.500 0.075 0.000 0.950 265 K HN 0.346 nan 8.250 nan 0.000 0.512 266 F N -1.942 117.932 119.950 -0.127 0.000 2.779 266 F HA 0.650 5.178 4.527 0.002 0.000 0.316 266 F C -1.232 174.485 175.800 -0.138 0.000 1.164 266 F CA -1.087 56.845 58.000 -0.114 0.000 0.924 266 F CB 1.302 40.250 39.000 -0.088 0.000 1.348 266 F HN -0.334 nan 8.300 nan 0.000 0.467 267 S N 0.711 116.410 115.700 -0.001 0.000 2.546 267 S HA 0.726 5.197 4.470 0.002 0.000 0.272 267 S C -1.762 172.834 174.600 -0.006 0.000 1.140 267 S CA -0.711 57.422 58.200 -0.113 0.000 0.920 267 S CB 2.125 65.280 63.200 -0.074 0.000 1.083 267 S HN 0.649 nan 8.310 nan 0.000 0.476 268 V N 3.902 123.758 119.914 -0.096 0.000 2.409 268 V HA 0.573 4.694 4.120 0.002 0.000 0.290 268 V C -0.389 175.623 176.094 -0.137 0.000 1.017 268 V CA -0.529 61.680 62.300 -0.152 0.000 0.841 268 V CB 1.414 33.061 31.823 -0.293 0.000 1.003 268 V HN 0.783 nan 8.190 nan 0.000 0.426 269 R N 3.469 123.856 120.500 -0.187 0.000 2.795 269 R HA 0.704 5.045 4.340 0.002 0.000 0.275 269 R C -1.792 174.298 176.300 -0.349 0.000 0.981 269 R CA -0.821 55.185 56.100 -0.156 0.000 0.917 269 R CB 2.565 32.819 30.300 -0.076 0.000 1.202 269 R HN 0.588 nan 8.270 nan 0.000 0.469 270 Y N 0.706 120.862 120.300 -0.240 0.000 2.393 270 Y HA 0.452 5.003 4.550 0.001 0.000 0.341 270 Y C -0.727 174.928 175.900 -0.407 0.000 0.988 270 Y CA -0.698 57.301 58.100 -0.169 0.000 1.078 270 Y CB 1.640 40.047 38.460 -0.087 0.000 1.203 270 Y HN 0.415 nan 8.280 nan 0.000 0.453 271 Y N 2.209 122.578 120.300 0.114 0.000 2.462 271 Y HA 0.497 5.048 4.550 0.002 0.000 0.346 271 Y C -0.646 175.267 175.900 0.022 0.000 0.976 271 Y CA -1.119 57.019 58.100 0.062 0.000 1.044 271 Y CB 1.540 40.016 38.460 0.028 0.000 1.230 271 Y HN 0.365 nan 8.280 nan 0.000 0.455 272 L N 3.584 124.888 121.223 0.134 0.000 2.319 272 L HA 0.272 4.613 4.340 0.002 0.000 0.280 272 L C -0.016 176.921 176.870 0.111 0.000 1.099 272 L CA -0.055 54.818 54.840 0.054 0.000 0.828 272 L CB 0.433 42.462 42.059 -0.051 0.000 1.150 272 L HN 0.677 nan 8.230 nan 0.000 0.442 273 N N 4.106 122.837 118.700 0.052 0.000 2.518 273 N HA 0.234 4.975 4.740 0.002 0.000 0.254 273 N C -1.204 174.318 175.510 0.020 0.000 0.979 273 N CA -0.727 52.340 53.050 0.029 0.000 0.930 273 N CB 1.482 39.944 38.487 -0.041 0.000 1.152 273 N HN 0.323 nan 8.380 nan 0.000 0.505 274 L N 4.833 126.102 121.223 0.077 0.000 2.319 274 L HA 0.418 4.759 4.340 0.002 0.000 0.280 274 L C -1.040 175.907 176.870 0.128 0.000 1.099 274 L CA -0.077 54.799 54.840 0.060 0.000 0.828 274 L CB 1.116 43.238 42.059 0.105 0.000 1.150 274 L HN 0.154 nan 8.230 nan 0.000 0.442 275 V N 6.661 126.639 119.914 0.107 0.000 2.638 275 V HA 0.550 4.671 4.120 0.002 0.000 0.306 275 V C -0.757 175.450 176.094 0.188 0.000 1.052 275 V CA -0.597 61.850 62.300 0.246 0.000 0.885 275 V CB 1.868 33.828 31.823 0.229 0.000 0.999 275 V HN 0.717 nan 8.190 nan 0.000 0.424 276 L N 6.051 127.435 121.223 0.268 0.000 2.476 276 L HA 0.669 5.010 4.340 0.002 0.000 0.269 276 L C -1.318 175.724 176.870 0.287 0.000 0.965 276 L CA -0.146 54.807 54.840 0.189 0.000 0.845 276 L CB 1.566 43.673 42.059 0.081 0.000 1.259 276 L HN 0.590 nan 8.230 nan 0.000 0.403 277 I N 4.008 124.730 120.570 0.254 0.000 2.362 277 I HA 0.349 4.520 4.170 0.002 0.000 0.289 277 I C -0.553 175.686 176.117 0.203 0.000 0.994 277 I CA -0.761 60.692 61.300 0.255 0.000 1.158 277 I CB 1.510 39.658 38.000 0.246 0.000 1.315 277 I HN 0.582 nan 8.210 nan 0.000 0.451 278 D N 4.701 125.240 120.400 0.232 0.000 2.478 278 D HA 0.038 4.679 4.640 0.002 0.000 0.269 278 D C 0.962 177.334 176.300 0.119 0.000 1.232 278 D CA -0.513 53.583 54.000 0.159 0.000 1.059 278 D CB 0.645 41.562 40.800 0.195 0.000 1.104 278 D HN 0.698 nan 8.370 nan 0.000 0.566 279 E N -0.640 119.613 120.200 0.088 0.000 2.152 279 E HA -0.193 4.158 4.350 0.002 0.000 0.192 279 E C 0.777 177.411 176.600 0.057 0.000 0.983 279 E CA 0.649 57.087 56.400 0.064 0.000 0.818 279 E CB -0.159 29.570 29.700 0.048 0.000 0.758 279 E HN 0.345 nan 8.360 nan 0.000 0.467 280 E N 0.843 121.081 120.200 0.063 0.000 2.515 280 E HA -0.107 4.244 4.350 0.002 0.000 0.201 280 E C 0.064 176.689 176.600 0.041 0.000 1.071 280 E CA 0.453 56.882 56.400 0.048 0.000 0.880 280 E CB -0.064 29.664 29.700 0.048 0.000 0.828 280 E HN 0.329 nan 8.360 nan 0.000 0.540 281 E N -0.575 119.660 120.200 0.058 0.000 3.763 281 E HA -0.211 4.140 4.350 0.002 0.000 0.319 281 E C -0.262 176.354 176.600 0.026 0.000 0.804 281 E CA 0.404 56.831 56.400 0.046 0.000 1.196 281 E CB -1.477 28.237 29.700 0.023 0.000 1.607 281 E HN 0.345 nan 8.360 nan 0.000 0.431 282 R N 0.904 121.429 120.500 0.041 0.000 2.347 282 R HA 0.294 4.635 4.340 0.002 0.000 0.304 282 R C 0.351 176.590 176.300 -0.100 0.000 1.072 282 R CA -0.222 55.831 56.100 -0.078 0.000 0.980 282 R CB 0.573 30.798 30.300 -0.124 0.000 0.986 282 R HN -0.114 nan 8.270 nan 0.000 0.448 283 R N 2.424 122.744 120.500 -0.299 0.000 2.308 283 R HA 0.196 4.537 4.340 0.002 0.000 0.305 283 R C -1.075 174.810 176.300 -0.692 0.000 1.053 283 R CA 0.075 55.956 56.100 -0.365 0.000 0.957 283 R CB 0.592 30.595 30.300 -0.495 0.000 1.022 283 R HN 0.487 nan 8.270 nan 0.000 0.461 284 Y N 3.630 123.736 120.300 -0.324 0.000 2.331 284 Y HA 0.472 5.024 4.550 0.002 0.000 0.334 284 Y C -0.672 175.209 175.900 -0.032 0.000 0.960 284 Y CA -0.801 57.168 58.100 -0.218 0.000 1.130 284 Y CB 1.131 39.563 38.460 -0.047 0.000 1.164 284 Y HN 0.338 nan 8.280 nan 0.000 0.458 285 F N 2.141 122.172 119.950 0.135 0.000 2.546 285 F HA 0.748 5.276 4.527 0.002 0.000 0.320 285 F C -0.290 175.564 175.800 0.089 0.000 1.076 285 F CA -1.718 56.336 58.000 0.090 0.000 0.928 285 F CB 2.276 41.300 39.000 0.040 0.000 1.189 285 F HN 0.232 nan 8.300 nan 0.000 0.465 286 K N 1.665 122.243 120.400 0.296 0.000 2.557 286 K HA 0.491 4.812 4.320 0.002 0.000 0.261 286 K C -1.722 174.974 176.600 0.161 0.000 0.932 286 K CA -0.594 55.814 56.287 0.202 0.000 0.829 286 K CB 2.038 34.649 32.500 0.185 0.000 1.358 286 K HN 0.760 nan 8.250 nan 0.000 0.430 287 Q N 1.904 121.789 119.800 0.141 0.000 2.421 287 Q HA 0.591 4.932 4.340 0.002 0.000 0.280 287 Q C -1.265 174.866 176.000 0.219 0.000 1.085 287 Q CA -0.962 54.933 55.803 0.154 0.000 0.807 287 Q CB 2.606 31.384 28.738 0.066 0.000 1.405 287 Q HN 0.507 nan 8.270 nan 0.000 0.419 288 Q N 0.585 120.555 119.800 0.283 0.000 2.389 288 Q HA 0.268 4.609 4.340 0.002 0.000 0.277 288 Q C -1.714 174.456 176.000 0.283 0.000 1.082 288 Q CA -0.712 55.266 55.803 0.293 0.000 0.810 288 Q CB 2.945 31.846 28.738 0.272 0.000 1.374 288 Q HN 0.716 nan 8.270 nan 0.000 0.422 289 E N 1.587 121.892 120.200 0.176 0.000 2.313 289 E HA 0.357 4.708 4.350 0.002 0.000 0.276 289 E C -1.018 175.570 176.600 -0.020 0.000 1.031 289 E CA -0.564 55.738 56.400 -0.163 0.000 0.857 289 E CB 0.980 30.493 29.700 -0.313 0.000 1.040 289 E HN 0.387 nan 8.360 nan 0.000 0.408 290 V N 1.942 121.832 119.914 -0.040 0.000 2.417 290 V HA 0.430 4.551 4.120 0.002 0.000 0.291 290 V C -0.184 175.959 176.094 0.083 0.000 1.024 290 V CA -1.025 61.333 62.300 0.095 0.000 0.861 290 V CB 1.428 33.345 31.823 0.156 0.000 0.985 290 V HN 0.420 nan 8.190 nan 0.000 0.436 291 V N 6.645 126.635 119.914 0.126 0.000 2.455 291 V HA 0.309 4.430 4.120 0.002 0.000 0.273 291 V C 0.337 176.540 176.094 0.182 0.000 1.045 291 V CA -0.053 62.333 62.300 0.144 0.000 0.976 291 V CB 0.892 32.816 31.823 0.168 0.000 0.993 291 V HN 0.766 nan 8.190 nan 0.000 0.475 292 L N 6.307 127.588 121.223 0.097 0.000 2.325 292 L HA 0.637 4.978 4.340 0.002 0.000 0.279 292 L C -0.239 176.701 176.870 0.117 0.000 1.054 292 L CA -0.414 54.422 54.840 -0.006 0.000 0.804 292 L CB 1.290 43.166 42.059 -0.304 0.000 1.200 292 L HN 0.747 nan 8.230 nan 0.000 0.436 293 W N 1.915 123.145 121.300 -0.118 0.000 3.032 293 W HA 0.594 5.255 4.660 0.002 0.000 0.341 293 W C -1.276 175.203 176.519 -0.067 0.000 1.202 293 W CA -1.160 56.103 57.345 -0.136 0.000 1.132 293 W CB 1.541 30.799 29.460 -0.337 0.000 1.465 293 W HN 0.445 nan 8.180 nan 0.000 0.576 294 R N 2.651 123.239 120.500 0.147 0.000 2.265 294 R HA 0.305 4.646 4.340 0.002 0.000 0.328 294 R C -0.472 175.875 176.300 0.078 0.000 0.969 294 R CA -0.571 55.527 56.100 -0.003 0.000 0.832 294 R CB 1.386 31.692 30.300 0.010 0.000 1.139 294 R HN 0.573 nan 8.270 nan 0.000 0.457 295 K N 2.508 122.801 120.400 -0.178 0.000 2.218 295 K HA 0.306 4.627 4.320 0.002 0.000 0.276 295 K C 0.025 176.604 176.600 -0.034 0.000 1.022 295 K CA -0.292 55.932 56.287 -0.104 0.000 0.946 295 K CB 1.249 33.415 32.500 -0.557 0.000 1.000 295 K HN 0.737 nan 8.250 nan 0.000 0.468 296 G N 0.000 108.817 108.800 0.028 0.000 5.446 296 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 296 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 296 G CA 0.000 45.114 45.100 0.023 0.000 0.502 296 G HN 0.000 nan 8.290 nan 0.000 0.925