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 3d5w_1_A DATA FIRST_RESID 24 DATA SEQUENCE KEIPDVLVDP RTMKRYMRGR FLGKGGFAKC YEITDMDTKE VFAGKVVPKS DATA SEQUENCE MLXXPHQKEK MSTEIAIHKS LDNPHVVGFH GFFEDDDFVY VVLEICRRRS DATA SEQUENCE LLELHKRRKA VTEPEARYFM RQTIQGVQYL HNNRVIHRDL KLGNLFLNDD DATA SEQUENCE MDVKIGDFGL ATKIEFDGER KKXLCGTPNY IAPEVLCKKG HSFEVDIWSL DATA SEQUENCE GCILYTLLVG KPPFETSCLK ETYIRIKKNE YSVPRHINPV ASALIRRMLH DATA SEQUENCE ADPTLRPSVA ELLTDEFFTS GYAPMRLPTS CLTVPPR 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 24 K HA 0.000 nan 4.320 nan 0.000 0.191 24 K C 0.000 176.703 176.600 0.171 0.000 0.988 24 K CA 0.000 56.378 56.287 0.151 0.000 0.838 24 K CB 0.000 32.626 32.500 0.210 0.000 1.064 25 E N 1.505 121.820 120.200 0.192 0.000 2.290 25 E HA 0.470 4.820 4.350 0.001 0.000 0.274 25 E C -1.297 175.367 176.600 0.107 0.000 0.889 25 E CA -0.540 55.926 56.400 0.110 0.000 0.760 25 E CB 1.089 30.826 29.700 0.061 0.000 1.206 25 E HN 0.486 nan 8.360 nan 0.000 0.419 26 I N 5.826 126.348 120.570 -0.080 0.000 2.517 26 I HA 0.220 4.391 4.170 0.001 0.000 0.285 26 I C -1.820 174.252 176.117 -0.075 0.000 1.106 26 I CA -1.701 59.477 61.300 -0.204 0.000 1.402 26 I CB 0.420 38.137 38.000 -0.473 0.000 1.399 26 I HN 0.415 nan 8.210 nan 0.000 0.535 27 P HA -0.037 nan 4.420 nan 0.000 0.266 27 P C -0.251 177.030 177.300 -0.032 0.000 1.186 27 P CA 0.188 63.304 63.100 0.028 0.000 0.767 27 P CB 0.542 32.287 31.700 0.074 0.000 0.820 28 D N 0.261 120.645 120.400 -0.028 0.000 2.277 28 D HA -0.011 4.629 4.640 0.001 0.000 0.208 28 D C 0.141 176.429 176.300 -0.020 0.000 0.962 28 D CA 1.092 55.070 54.000 -0.037 0.000 0.865 28 D CB 0.084 40.871 40.800 -0.023 0.000 0.939 28 D HN 0.057 nan 8.370 nan 0.000 0.510 29 V N 1.721 121.625 119.914 -0.015 0.000 2.407 29 V HA 0.286 4.406 4.120 0.001 0.000 0.291 29 V C -0.371 175.707 176.094 -0.027 0.000 1.018 29 V CA -0.731 61.559 62.300 -0.016 0.000 0.842 29 V CB 1.861 33.667 31.823 -0.027 0.000 0.996 29 V HN -0.028 nan 8.190 nan 0.000 0.426 30 L N 6.437 127.655 121.223 -0.007 0.000 2.255 30 L HA 0.656 4.996 4.340 0.001 0.000 0.289 30 L C -0.206 176.639 176.870 -0.041 0.000 1.046 30 L CA -0.651 54.156 54.840 -0.055 0.000 0.816 30 L CB 1.292 43.321 42.059 -0.051 0.000 1.197 30 L HN 0.560 nan 8.230 nan 0.000 0.427 31 V N -0.383 119.449 119.914 -0.137 0.000 2.628 31 V HA 0.685 4.805 4.120 0.001 0.000 0.306 31 V C -0.802 175.048 176.094 -0.407 0.000 1.045 31 V CA -0.697 61.450 62.300 -0.254 0.000 0.905 31 V CB 2.021 33.750 31.823 -0.156 0.000 0.997 31 V HN 0.727 nan 8.190 nan 0.000 0.436 32 D N 2.766 122.790 120.400 -0.627 0.000 2.481 32 D HA 0.525 5.165 4.640 0.001 0.000 0.244 32 D C -2.490 173.634 176.300 -0.293 0.000 1.057 32 D CA -2.195 51.444 54.000 -0.602 0.000 0.848 32 D CB 2.299 42.399 40.800 -1.168 0.000 1.388 32 D HN 0.258 nan 8.370 nan 0.000 0.475 33 P HA -0.110 nan 4.420 nan 0.000 0.218 33 P C 1.463 178.698 177.300 -0.108 0.000 1.149 33 P CA 2.385 65.424 63.100 -0.101 0.000 0.817 33 P CB 0.161 31.831 31.700 -0.050 0.000 0.785 34 R N 0.128 120.552 120.500 -0.125 0.000 2.104 34 R HA -0.086 4.254 4.340 0.001 0.000 0.219 34 R C 2.412 178.649 176.300 -0.106 0.000 1.150 34 R CA 2.500 58.540 56.100 -0.100 0.000 0.900 34 R CB -2.659 27.584 30.300 -0.095 0.000 0.804 34 R HN 0.388 nan 8.270 nan 0.000 0.448 35 T N -2.313 112.163 114.554 -0.130 0.000 2.962 35 T HA -0.024 4.326 4.350 0.001 0.000 0.270 35 T C 1.167 175.782 174.700 -0.142 0.000 1.088 35 T CA 1.270 63.302 62.100 -0.114 0.000 1.127 35 T CB -0.266 68.543 68.868 -0.097 0.000 0.883 35 T HN 0.520 nan 8.240 nan 0.000 0.493 36 M N 0.535 120.023 119.600 -0.187 0.000 2.393 36 M HA -0.151 4.329 4.480 0.001 0.000 0.201 36 M C -0.393 175.778 176.300 -0.215 0.000 0.403 36 M CA 0.821 56.009 55.300 -0.187 0.000 0.471 36 M CB -1.630 30.894 32.600 -0.128 0.000 1.669 36 M HN 0.533 nan 8.290 nan 0.000 0.864 37 K N 0.284 120.509 120.400 -0.291 0.000 2.095 37 K HA 0.622 4.942 4.320 0.001 0.000 0.252 37 K C 0.206 176.518 176.600 -0.480 0.000 0.977 37 K CA -0.650 55.403 56.287 -0.389 0.000 0.900 37 K CB 1.328 33.542 32.500 -0.477 0.000 1.060 37 K HN 0.282 nan 8.250 nan 0.000 0.449 38 R N 1.879 122.074 120.500 -0.508 0.000 2.437 38 R HA 0.289 4.630 4.340 0.001 0.000 0.310 38 R C -1.223 174.797 176.300 -0.467 0.000 0.955 38 R CA -0.681 55.193 56.100 -0.376 0.000 0.851 38 R CB 0.940 31.114 30.300 -0.210 0.000 1.161 38 R HN 0.502 nan 8.270 nan 0.000 0.446 39 Y N 2.447 122.714 120.300 -0.055 0.000 2.356 39 Y HA 0.272 4.822 4.550 0.001 0.000 0.334 39 Y C 0.533 176.427 175.900 -0.009 0.000 0.958 39 Y CA -0.762 57.338 58.100 -0.000 0.000 1.196 39 Y CB 1.599 40.085 38.460 0.042 0.000 1.137 39 Y HN 0.368 nan 8.280 nan 0.000 0.485 40 M N 5.329 125.001 119.600 0.120 0.000 2.251 40 M HA 0.177 4.657 4.480 0.001 0.000 0.346 40 M C 0.107 176.458 176.300 0.084 0.000 1.499 40 M CA -0.064 55.277 55.300 0.069 0.000 1.128 40 M CB 0.196 32.823 32.600 0.044 0.000 1.809 40 M HN 0.711 nan 8.290 nan 0.000 0.464 41 R N 4.050 124.572 120.500 0.036 0.000 2.370 41 R HA 0.289 4.630 4.340 0.001 0.000 0.309 41 R C 0.192 176.508 176.300 0.027 0.000 1.059 41 R CA 0.286 56.385 56.100 -0.001 0.000 0.981 41 R CB 0.434 30.647 30.300 -0.146 0.000 0.972 41 R HN 0.948 nan 8.270 nan 0.000 0.437 42 G N 3.848 112.709 108.800 0.102 0.000 3.271 42 G HA2 0.165 4.125 3.960 0.001 0.000 0.174 42 G HA3 0.165 4.125 3.960 0.001 0.000 0.174 42 G C -0.769 174.262 174.900 0.217 0.000 1.385 42 G CA -0.761 44.414 45.100 0.125 0.000 0.979 42 G HN 0.702 nan 8.290 nan 0.000 0.610 43 R N -0.847 119.770 120.500 0.196 0.000 2.594 43 R HA 0.379 4.719 4.340 0.001 0.000 0.272 43 R C -0.606 175.867 176.300 0.287 0.000 1.074 43 R CA -0.601 55.632 56.100 0.222 0.000 1.105 43 R CB 0.703 31.082 30.300 0.131 0.000 1.008 43 R HN 0.255 nan 8.270 nan 0.000 0.472 44 F N 2.803 122.807 119.950 0.089 0.000 2.529 44 F HA 0.072 4.600 4.527 0.001 0.000 0.365 44 F C 0.469 176.194 175.800 -0.124 0.000 1.102 44 F CA -0.134 57.780 58.000 -0.143 0.000 1.271 44 F CB 0.687 39.614 39.000 -0.122 0.000 1.120 44 F HN 0.482 nan 8.300 nan 0.000 0.579 45 L N 4.171 124.877 121.223 -0.862 0.000 2.653 45 L HA 0.494 4.835 4.340 0.001 0.000 0.230 45 L C 0.749 177.131 176.870 -0.813 0.000 1.055 45 L CA 0.370 54.846 54.840 -0.607 0.000 0.880 45 L CB 0.289 42.147 42.059 -0.334 0.000 1.195 45 L HN 0.852 nan 8.230 nan 0.000 0.492 46 G N 0.507 108.466 108.800 -1.402 0.000 2.336 46 G HA2 0.219 4.180 3.960 0.001 0.000 0.300 46 G HA3 0.219 4.180 3.960 0.001 0.000 0.300 46 G C -1.905 172.698 174.900 -0.495 0.000 1.375 46 G CA -0.628 43.943 45.100 -0.881 0.000 0.885 46 G HN 0.036 nan 8.290 nan 0.000 0.599 47 K N -1.183 119.168 120.400 -0.083 0.000 2.372 47 K HA 0.963 5.283 4.320 0.001 0.000 0.251 47 K C 0.353 176.981 176.600 0.048 0.000 1.055 47 K CA -0.433 55.888 56.287 0.057 0.000 0.879 47 K CB 2.110 34.732 32.500 0.204 0.000 1.384 47 K HN 1.829 nan 8.250 nan 0.000 0.465 48 G N -0.453 108.383 108.800 0.061 0.000 2.947 48 G HA2 0.273 4.233 3.960 0.001 0.000 0.115 48 G HA3 0.273 4.233 3.960 0.001 0.000 0.115 48 G C -0.710 174.224 174.900 0.057 0.000 1.214 48 G CA -0.371 44.763 45.100 0.055 0.000 1.324 48 G HN 0.707 nan 8.290 nan 0.000 0.645 49 G N -0.117 108.716 108.800 0.055 0.000 2.924 49 G HA2 0.538 4.498 3.960 0.001 0.000 0.273 49 G HA3 0.538 4.498 3.960 0.001 0.000 0.273 49 G C 0.710 175.642 174.900 0.053 0.000 0.734 49 G CA 1.172 46.303 45.100 0.051 0.000 2.065 49 G HN 2.271 nan 8.290 nan 0.000 0.580 50 F N -1.336 118.648 119.950 0.057 0.000 3.018 50 F HA 0.067 4.594 4.527 0.001 0.000 0.287 50 F C 0.853 176.696 175.800 0.071 0.000 0.813 50 F CA 0.211 58.249 58.000 0.062 0.000 1.209 50 F CB -1.671 nan 39.000 nan 0.000 1.321 50 F HN 1.783 nan 8.300 nan 0.000 0.477 51 A N -0.154 122.708 122.820 0.070 0.000 2.475 51 A HA 0.811 5.132 4.320 0.001 0.000 0.301 51 A C -0.411 177.216 177.584 0.072 0.000 1.059 51 A CA -0.580 51.496 52.037 0.066 0.000 0.710 51 A CB 1.420 20.449 19.000 0.048 0.000 1.288 51 A HN 0.877 nan 8.150 nan 0.000 0.408 52 K N 0.846 121.294 120.400 0.080 0.000 2.502 52 K HA 0.465 4.785 4.320 0.001 0.000 0.254 52 K C -1.277 175.331 176.600 0.014 0.000 0.947 52 K CA -0.332 56.012 56.287 0.094 0.000 0.834 52 K CB 1.888 34.510 32.500 0.203 0.000 1.112 52 K HN 0.675 nan 8.250 nan 0.000 0.427 53 C N 3.949 123.145 119.300 -0.173 0.000 2.365 53 C HA 0.583 5.043 4.460 0.001 0.000 0.351 53 C C -0.903 173.858 174.990 -0.382 0.000 1.240 53 C CA -0.340 58.569 59.018 -0.182 0.000 2.062 53 C CB -0.535 27.098 27.740 -0.179 0.000 2.387 53 C HN 0.762 nan 8.230 nan 0.000 0.537 54 Y N 1.768 122.061 120.300 -0.012 0.000 2.545 54 Y HA 0.406 4.957 4.550 0.001 0.000 0.348 54 Y C -0.039 175.865 175.900 0.007 0.000 1.002 54 Y CA -0.695 57.421 58.100 0.027 0.000 1.039 54 Y CB 1.050 39.556 38.460 0.078 0.000 1.271 54 Y HN 0.661 nan 8.280 nan 0.000 0.467 55 E N 4.069 124.378 120.200 0.181 0.000 2.129 55 E HA 0.354 4.705 4.350 0.001 0.000 0.283 55 E C -1.128 175.558 176.600 0.144 0.000 1.080 55 E CA -0.275 56.194 56.400 0.114 0.000 0.867 55 E CB 0.208 29.952 29.700 0.074 0.000 1.056 55 E HN 0.575 nan 8.360 nan 0.000 0.404 56 I N 1.454 122.111 120.570 0.146 0.000 2.493 56 I HA 0.510 4.681 4.170 0.001 0.000 0.298 56 I C -0.679 175.583 176.117 0.243 0.000 0.998 56 I CA -0.757 60.654 61.300 0.186 0.000 1.137 56 I CB 2.235 40.334 38.000 0.166 0.000 1.310 56 I HN 0.147 nan 8.210 nan 0.000 0.445 57 T N 3.466 118.160 114.554 0.234 0.000 2.812 57 T HA 0.207 4.558 4.350 0.001 0.000 0.282 57 T C -0.618 174.210 174.700 0.212 0.000 0.990 57 T CA -0.376 61.845 62.100 0.202 0.000 0.960 57 T CB 1.304 70.227 68.868 0.091 0.000 0.948 57 T HN 0.667 nan 8.240 nan 0.000 0.438 58 D N 2.884 123.416 120.400 0.220 0.000 2.401 58 D HA 0.056 4.697 4.640 0.001 0.000 0.254 58 D C 0.900 177.179 176.300 -0.036 0.000 1.192 58 D CA 0.010 54.003 54.000 -0.012 0.000 0.885 58 D CB 0.816 41.625 40.800 0.015 0.000 1.147 58 D HN 0.512 nan 8.370 nan 0.000 0.478 59 M N 2.308 121.851 119.600 -0.095 0.000 2.630 59 M HA -0.072 4.409 4.480 0.001 0.000 0.254 59 M C 1.285 177.553 176.300 -0.055 0.000 1.092 59 M CA 0.618 55.882 55.300 -0.060 0.000 1.087 59 M CB 0.234 32.792 32.600 -0.070 0.000 1.453 59 M HN 0.363 nan 8.290 nan 0.000 0.509 60 D N -1.244 119.117 120.400 -0.066 0.000 2.470 60 D HA -0.001 4.640 4.640 0.001 0.000 0.238 60 D C 1.625 177.907 176.300 -0.030 0.000 1.054 60 D CA 0.971 54.941 54.000 -0.051 0.000 0.896 60 D CB 0.686 41.447 40.800 -0.066 0.000 1.118 60 D HN 0.168 nan 8.370 nan 0.000 0.497 61 T N -0.720 113.823 114.554 -0.020 0.000 3.001 61 T HA 0.098 4.449 4.350 0.001 0.000 0.251 61 T C 0.246 174.949 174.700 0.006 0.000 1.040 61 T CA 0.212 62.312 62.100 0.001 0.000 0.985 61 T CB 0.071 68.951 68.868 0.019 0.000 1.011 61 T HN -0.065 nan 8.240 nan 0.000 0.509 62 K N 1.810 122.214 120.400 0.007 0.000 3.129 62 K HA -0.123 4.197 4.320 0.001 0.000 0.273 62 K C -0.500 176.092 176.600 -0.012 0.000 1.123 62 K CA 0.601 56.889 56.287 0.003 0.000 0.800 62 K CB -1.868 30.627 32.500 -0.008 0.000 1.238 62 K HN 0.612 nan 8.250 nan 0.000 0.492 63 E N 0.166 120.372 120.200 0.009 0.000 2.259 63 E HA 0.304 4.655 4.350 0.001 0.000 0.281 63 E C -0.198 176.285 176.600 -0.195 0.000 1.027 63 E CA -0.690 55.648 56.400 -0.104 0.000 0.838 63 E CB 1.311 31.008 29.700 -0.006 0.000 1.066 63 E HN -0.024 nan 8.360 nan 0.000 0.401 64 V N 4.519 124.183 119.914 -0.417 0.000 2.439 64 V HA 0.412 4.532 4.120 0.001 0.000 0.282 64 V C -0.480 175.208 176.094 -0.677 0.000 1.039 64 V CA -0.290 61.813 62.300 -0.329 0.000 0.913 64 V CB 0.136 31.848 31.823 -0.186 0.000 0.983 64 V HN 0.525 nan 8.190 nan 0.000 0.460 65 F N 1.324 121.249 119.950 -0.042 0.000 2.675 65 F HA 0.794 5.321 4.527 0.001 0.000 0.324 65 F C 0.244 175.990 175.800 -0.090 0.000 1.106 65 F CA -0.975 56.959 58.000 -0.110 0.000 0.970 65 F CB 1.778 40.683 39.000 -0.159 0.000 1.385 65 F HN 0.489 nan 8.300 nan 0.000 0.489 66 A N 0.533 123.411 122.820 0.098 0.000 2.260 66 A HA 0.665 4.985 4.320 0.001 0.000 0.314 66 A C -0.167 177.399 177.584 -0.030 0.000 1.257 66 A CA -0.377 51.665 52.037 0.008 0.000 0.871 66 A CB 0.057 19.023 19.000 -0.057 0.000 1.166 66 A HN 0.911 nan 8.150 nan 0.000 0.522 67 G N 2.300 111.101 108.800 0.003 0.000 2.468 67 G HA2 0.469 4.429 3.960 0.001 0.000 0.320 67 G HA3 0.469 4.429 3.960 0.001 0.000 0.320 67 G C -0.323 174.591 174.900 0.022 0.000 1.137 67 G CA -0.565 44.522 45.100 -0.021 0.000 0.984 67 G HN 0.683 nan 8.290 nan 0.000 0.462 68 K N 1.762 122.134 120.400 -0.047 0.000 2.312 68 K HA 0.318 4.639 4.320 0.001 0.000 0.287 68 K C -0.472 176.103 176.600 -0.042 0.000 1.062 68 K CA -0.255 56.014 56.287 -0.029 0.000 0.934 68 K CB 1.811 34.282 32.500 -0.048 0.000 1.027 68 K HN 0.232 nan 8.250 nan 0.000 0.478 69 V N 4.489 124.395 119.914 -0.013 0.000 2.350 69 V HA 0.205 4.326 4.120 0.001 0.000 0.285 69 V C -0.560 175.505 176.094 -0.049 0.000 1.014 69 V CA -0.885 61.334 62.300 -0.136 0.000 0.831 69 V CB 1.435 33.157 31.823 -0.168 0.000 1.000 69 V HN 0.479 nan 8.190 nan 0.000 0.433 70 V N 8.224 128.128 119.914 -0.016 0.000 2.448 70 V HA 0.658 4.778 4.120 0.001 0.000 0.295 70 V C -2.448 173.778 176.094 0.220 0.000 1.025 70 V CA -2.391 59.966 62.300 0.095 0.000 0.859 70 V CB 2.587 34.436 31.823 0.043 0.000 0.988 70 V HN 0.731 nan 8.190 nan 0.000 0.431 71 P HA 0.289 nan 4.420 nan 0.000 0.271 71 P C 0.028 177.298 177.300 -0.051 0.000 1.216 71 P CA -0.117 63.030 63.100 0.079 0.000 0.776 71 P CB 0.527 32.303 31.700 0.127 0.000 0.881 72 K N 0.950 121.246 120.400 -0.173 0.000 2.439 72 K HA -0.062 4.258 4.320 0.001 0.000 0.197 72 K C 1.708 178.263 176.600 -0.074 0.000 1.041 72 K CA 1.209 57.432 56.287 -0.107 0.000 0.970 72 K CB -0.169 32.254 32.500 -0.128 0.000 0.773 72 K HN 0.521 nan 8.250 nan 0.000 0.479 73 S N 0.396 116.047 115.700 -0.081 0.000 2.453 73 S HA -0.119 4.351 4.470 0.001 0.000 0.231 73 S C 1.867 176.459 174.600 -0.014 0.000 1.005 73 S CA 0.639 58.812 58.200 -0.044 0.000 0.949 73 S CB -0.061 63.114 63.200 -0.041 0.000 0.774 73 S HN 0.131 nan 8.310 nan 0.000 0.510 74 M N 0.902 120.501 119.600 -0.002 0.000 2.419 74 M HA 0.347 4.827 4.480 0.001 0.000 0.264 74 M C 0.253 176.560 176.300 0.010 0.000 1.082 74 M CA 0.412 55.721 55.300 0.015 0.000 1.119 74 M CB -0.543 32.077 32.600 0.033 0.000 1.398 74 M HN 0.188 nan 8.290 nan 0.000 0.453 79 H N 0.086 119.158 119.070 0.004 0.000 2.329 79 H HA 0.073 4.629 4.556 0.001 0.000 0.306 79 H C 1.834 177.164 175.328 0.004 0.000 1.062 79 H CA 2.064 58.114 56.048 0.003 0.000 1.364 79 H CB -0.236 29.527 29.762 0.002 0.000 1.409 79 H HN 0.092 nan 8.280 nan 0.000 0.519 80 Q N 0.476 120.280 119.800 0.006 0.000 2.245 80 Q HA -0.015 4.325 4.340 0.001 0.000 0.201 80 Q C 2.830 178.836 176.000 0.010 0.000 0.955 80 Q CA 1.887 57.695 55.803 0.008 0.000 0.870 80 Q CB -0.465 28.279 28.738 0.010 0.000 0.945 80 Q HN 0.974 nan 8.270 nan 0.000 0.461 81 K N 0.127 120.534 120.400 0.011 0.000 2.211 81 K HA -0.007 4.313 4.320 0.001 0.000 0.203 81 K C 1.965 178.571 176.600 0.010 0.000 1.050 81 K CA 1.743 58.038 56.287 0.015 0.000 0.945 81 K CB -1.245 31.267 32.500 0.019 0.000 0.732 81 K HN 0.758 nan 8.250 nan 0.000 0.451 82 E N 1.719 121.922 120.200 0.005 0.000 2.158 82 E HA -0.101 4.249 4.350 0.001 0.000 0.191 82 E C 2.137 178.732 176.600 -0.009 0.000 0.982 82 E CA 1.088 57.487 56.400 -0.002 0.000 0.823 82 E CB -0.308 29.391 29.700 -0.002 0.000 0.766 82 E HN 0.515 nan 8.360 nan 0.000 0.468 83 K N -0.784 119.614 120.400 -0.004 0.000 2.288 83 K HA 0.134 4.455 4.320 0.001 0.000 0.201 83 K C 2.112 178.709 176.600 -0.004 0.000 1.048 83 K CA 1.141 57.425 56.287 -0.005 0.000 0.956 83 K CB -0.052 32.449 32.500 0.001 0.000 0.746 83 K HN 0.475 nan 8.250 nan 0.000 0.461 84 M N 0.962 120.561 119.600 -0.003 0.000 2.357 84 M HA -0.116 4.364 4.480 0.001 0.000 0.266 84 M C 1.948 178.223 176.300 -0.042 0.000 1.095 84 M CA 1.213 56.511 55.300 -0.004 0.000 1.156 84 M CB 0.083 32.690 32.600 0.012 0.000 1.365 84 M HN 0.101 nan 8.290 nan 0.000 0.447 85 S N -1.574 114.098 115.700 -0.047 0.000 2.423 85 S HA -0.126 4.344 4.470 0.001 0.000 0.231 85 S C 1.819 176.349 174.600 -0.116 0.000 1.014 85 S CA 1.646 59.792 58.200 -0.090 0.000 0.965 85 S CB -0.841 62.337 63.200 -0.037 0.000 0.785 85 S HN 0.550 nan 8.310 nan 0.000 0.495 86 T N 1.289 115.797 114.554 -0.076 0.000 2.942 86 T HA 0.024 4.374 4.350 0.001 0.000 0.265 86 T C 1.717 176.364 174.700 -0.088 0.000 1.062 86 T CA 1.253 63.306 62.100 -0.078 0.000 1.139 86 T CB -0.427 68.411 68.868 -0.050 0.000 0.883 86 T HN 0.663 nan 8.240 nan 0.000 0.468 87 E N 0.115 120.280 120.200 -0.058 0.000 2.051 87 E HA -0.101 4.249 4.350 0.001 0.000 0.192 87 E C 2.120 178.676 176.600 -0.073 0.000 0.991 87 E CA 1.228 57.620 56.400 -0.012 0.000 0.799 87 E CB -0.235 29.495 29.700 0.051 0.000 0.748 87 E HN 0.591 nan 8.360 nan 0.000 0.449 88 I N 1.119 121.584 120.570 -0.175 0.000 2.179 88 I HA -0.257 3.913 4.170 0.001 0.000 0.242 88 I C 2.640 178.427 176.117 -0.550 0.000 1.088 88 I CA 1.130 62.187 61.300 -0.406 0.000 1.357 88 I CB -0.345 37.291 38.000 -0.606 0.000 1.051 88 I HN 0.186 nan 8.210 nan 0.000 0.409 89 A N 0.785 123.381 122.820 -0.374 0.000 1.933 89 A HA -0.172 4.149 4.320 0.001 0.000 0.218 89 A C 2.294 179.715 177.584 -0.272 0.000 1.175 89 A CA 1.562 53.422 52.037 -0.294 0.000 0.628 89 A CB -0.792 18.099 19.000 -0.182 0.000 0.814 89 A HN 0.398 nan 8.150 nan 0.000 0.444 90 I N -1.950 118.473 120.570 -0.245 0.000 2.233 90 I HA -0.223 3.947 4.170 0.001 0.000 0.243 90 I C 2.470 178.361 176.117 -0.376 0.000 1.093 90 I CA 1.686 62.831 61.300 -0.257 0.000 1.380 90 I CB -0.456 37.424 38.000 -0.200 0.000 1.067 90 I HN 0.514 nan 8.210 nan 0.000 0.413 91 H N 0.802 119.556 119.070 -0.526 0.000 2.389 91 H HA -0.175 4.382 4.556 0.001 0.000 0.299 91 H C 2.322 177.287 175.328 -0.605 0.000 1.081 91 H CA 1.315 57.018 56.048 -0.574 0.000 1.345 91 H CB 0.268 29.874 29.762 -0.260 0.000 1.393 91 H HN 0.095 nan 8.280 nan 0.000 0.520 92 K N 0.387 120.316 120.400 -0.785 0.000 2.097 92 K HA -0.117 4.204 4.320 0.001 0.000 0.206 92 K C 1.988 178.445 176.600 -0.238 0.000 1.049 92 K CA 1.506 57.367 56.287 -0.711 0.000 0.933 92 K CB -0.005 32.080 32.500 -0.692 0.000 0.717 92 K HN 0.329 nan 8.250 nan 0.000 0.442 93 S N 0.189 115.765 115.700 -0.206 0.000 2.660 93 S HA 0.052 4.523 4.470 0.001 0.000 0.223 93 S C 0.269 174.849 174.600 -0.033 0.000 0.963 93 S CA -0.189 57.950 58.200 -0.101 0.000 0.932 93 S CB -0.010 63.126 63.200 -0.107 0.000 0.775 93 S HN 0.022 nan 8.310 nan 0.000 0.531 94 L N 2.337 123.547 121.223 -0.023 0.000 2.309 94 L HA 0.673 5.013 4.340 0.001 0.000 0.282 94 L C -0.515 176.418 176.870 0.104 0.000 1.036 94 L CA -0.206 54.692 54.840 0.096 0.000 0.806 94 L CB 1.425 43.480 42.059 -0.007 0.000 1.220 94 L HN 0.103 nan 8.230 nan 0.000 0.429 95 D N 3.285 123.756 120.400 0.118 0.000 2.365 95 D HA 0.297 4.938 4.640 0.001 0.000 0.235 95 D C -1.547 174.561 176.300 -0.319 0.000 1.368 95 D CA -0.178 53.799 54.000 -0.037 0.000 1.001 95 D CB 0.994 41.804 40.800 0.016 0.000 1.364 95 D HN 0.521 nan 8.370 nan 0.000 0.577 96 N N 3.944 122.406 118.700 -0.396 0.000 2.516 96 N HA 0.173 4.914 4.740 0.001 0.000 0.268 96 N C -2.388 172.944 175.510 -0.296 0.000 1.096 96 N CA -1.216 51.497 53.050 -0.563 0.000 0.954 96 N CB 2.714 40.480 38.487 -1.202 0.000 1.676 96 N HN 0.007 nan 8.380 nan 0.000 0.490 97 P HA -0.046 nan 4.420 nan 0.000 0.229 97 P C 0.101 177.144 177.300 -0.428 0.000 1.150 97 P CA 1.111 64.002 63.100 -0.348 0.000 0.765 97 P CB 0.051 31.483 31.700 -0.445 0.000 0.783 98 H N -1.643 117.396 119.070 -0.052 0.000 2.674 98 H HA 0.317 4.873 4.556 0.001 0.000 0.274 98 H C 0.109 175.465 175.328 0.047 0.000 1.121 98 H CA -0.174 55.871 56.048 -0.004 0.000 1.132 98 H CB 0.955 30.702 29.762 -0.024 0.000 1.606 98 H HN -0.033 nan 8.280 nan 0.000 0.558 99 V N 1.583 121.569 119.914 0.120 0.000 2.604 99 V HA 0.152 4.273 4.120 0.001 0.000 0.305 99 V C 0.512 176.743 176.094 0.229 0.000 1.043 99 V CA -1.021 61.403 62.300 0.207 0.000 0.888 99 V CB 2.926 34.868 31.823 0.198 0.000 0.995 99 V HN -0.090 nan 8.190 nan 0.000 0.429 100 V N 3.973 124.074 119.914 0.312 0.000 2.506 100 V HA 0.109 4.230 4.120 0.001 0.000 0.296 100 V C 1.321 177.664 176.094 0.416 0.000 1.004 100 V CA 0.659 63.144 62.300 0.310 0.000 1.150 100 V CB 0.327 32.311 31.823 0.268 0.000 0.911 100 V HN 1.052 nan 8.190 nan 0.000 0.476 101 G N 4.630 113.606 108.800 0.293 0.000 2.365 101 G HA2 0.252 4.212 3.960 0.001 0.000 0.249 101 G HA3 0.252 4.212 3.960 0.001 0.000 0.249 101 G C -0.706 174.350 174.900 0.260 0.000 1.288 101 G CA -0.281 44.985 45.100 0.276 0.000 0.887 101 G HN 0.620 nan 8.290 nan 0.000 0.524 102 F N 2.511 122.442 119.950 -0.032 0.000 2.391 102 F HA 0.413 4.941 4.527 0.001 0.000 0.359 102 F C 0.846 176.542 175.800 -0.174 0.000 1.122 102 F CA -0.703 57.203 58.000 -0.156 0.000 1.120 102 F CB 1.278 40.137 39.000 -0.234 0.000 1.142 102 F HN 0.607 nan 8.300 nan 0.000 0.483 103 H N 3.227 122.128 119.070 -0.281 0.000 2.755 103 H HA 0.490 5.046 4.556 0.001 0.000 0.273 103 H C 0.445 175.658 175.328 -0.192 0.000 1.055 103 H CA 0.230 56.173 56.048 -0.175 0.000 1.191 103 H CB 0.598 30.175 29.762 -0.308 0.000 1.536 103 H HN 0.747 nan 8.280 nan 0.000 0.529 104 G N 0.207 108.879 108.800 -0.214 0.000 2.321 104 G HA2 0.234 4.194 3.960 0.001 0.000 0.339 104 G HA3 0.234 4.194 3.960 0.001 0.000 0.339 104 G C -1.460 173.463 174.900 0.037 0.000 1.518 104 G CA -0.768 44.384 45.100 0.087 0.000 0.994 104 G HN 0.230 nan 8.290 nan 0.000 0.668 105 F N 0.039 120.083 119.950 0.156 0.000 2.588 105 F HA 0.944 5.472 4.527 0.001 0.000 0.310 105 F C -0.853 175.118 175.800 0.286 0.000 1.082 105 F CA -1.663 56.401 58.000 0.107 0.000 0.929 105 F CB 2.014 41.159 39.000 0.241 0.000 1.254 105 F HN 1.145 nan 8.300 nan 0.000 0.455 106 F N 0.359 120.287 119.950 -0.037 0.000 2.741 106 F HA 0.704 5.232 4.527 0.001 0.000 0.311 106 F C -1.868 174.043 175.800 0.184 0.000 1.149 106 F CA -1.019 56.925 58.000 -0.094 0.000 0.930 106 F CB 1.598 40.551 39.000 -0.077 0.000 1.312 106 F HN 0.729 nan 8.300 nan 0.000 0.450 107 E N 0.760 121.167 120.200 0.346 0.000 2.308 107 E HA 0.378 4.729 4.350 0.001 0.000 0.275 107 E C -1.814 174.983 176.600 0.328 0.000 0.890 107 E CA -0.655 55.935 56.400 0.317 0.000 0.754 107 E CB 2.505 32.310 29.700 0.175 0.000 1.207 107 E HN 0.692 nan 8.360 nan 0.000 0.426 108 D N 2.024 122.647 120.400 0.372 0.000 2.390 108 D HA 0.145 4.786 4.640 0.001 0.000 0.279 108 D C 0.125 176.512 176.300 0.145 0.000 1.193 108 D CA -0.067 54.090 54.000 0.260 0.000 1.112 108 D CB -0.169 40.820 40.800 0.315 0.000 1.182 108 D HN 0.342 nan 8.370 nan 0.000 0.569 109 D N -1.879 118.584 120.400 0.104 0.000 2.354 109 D HA 0.117 4.758 4.640 0.001 0.000 0.209 109 D C 0.302 176.577 176.300 -0.041 0.000 1.015 109 D CA 0.448 54.468 54.000 0.033 0.000 0.867 109 D CB 0.375 41.192 40.800 0.028 0.000 0.933 109 D HN 0.212 nan 8.370 nan 0.000 0.520 110 D N -1.365 118.988 120.400 -0.079 0.000 2.434 110 D HA 0.120 4.761 4.640 0.001 0.000 0.288 110 D C -0.234 175.691 176.300 -0.625 0.000 1.083 110 D CA 0.282 54.057 54.000 -0.374 0.000 0.903 110 D CB 0.928 41.451 40.800 -0.462 0.000 1.476 110 D HN 0.045 nan 8.370 nan 0.000 0.502 111 F N 0.663 120.570 119.950 -0.071 0.000 2.563 111 F HA 0.450 4.977 4.527 0.001 0.000 0.316 111 F C -0.052 175.498 175.800 -0.417 0.000 1.076 111 F CA -1.120 56.697 58.000 -0.304 0.000 0.921 111 F CB 2.010 40.688 39.000 -0.536 0.000 1.209 111 F HN -0.434 nan 8.300 nan 0.000 0.462 112 V N 2.776 122.569 119.914 -0.202 0.000 2.394 112 V HA 0.304 4.424 4.120 0.001 0.000 0.282 112 V C -1.125 174.723 176.094 -0.410 0.000 1.031 112 V CA -0.914 61.277 62.300 -0.181 0.000 0.881 112 V CB 0.846 32.665 31.823 -0.006 0.000 0.982 112 V HN 0.535 nan 8.190 nan 0.000 0.451 113 Y N 3.302 123.416 120.300 -0.310 0.000 2.356 113 Y HA 0.544 5.094 4.550 0.001 0.000 0.334 113 Y C 0.052 175.630 175.900 -0.536 0.000 0.958 113 Y CA -0.851 56.910 58.100 -0.565 0.000 1.196 113 Y CB 1.636 39.402 38.460 -1.157 0.000 1.137 113 Y HN 0.363 nan 8.280 nan 0.000 0.485 114 V N 5.110 124.904 119.914 -0.201 0.000 2.370 114 V HA 0.300 4.421 4.120 0.001 0.000 0.279 114 V C -0.183 175.704 176.094 -0.345 0.000 1.029 114 V CA -0.888 61.273 62.300 -0.232 0.000 0.870 114 V CB 1.292 33.035 31.823 -0.133 0.000 0.984 114 V HN 0.486 nan 8.190 nan 0.000 0.451 115 V N 7.465 127.089 119.914 -0.484 0.000 2.364 115 V HA 0.473 4.594 4.120 0.001 0.000 0.272 115 V C -0.003 175.812 176.094 -0.465 0.000 1.036 115 V CA -0.176 61.836 62.300 -0.480 0.000 0.880 115 V CB 1.085 32.551 31.823 -0.595 0.000 0.991 115 V HN 0.627 nan 8.190 nan 0.000 0.460 116 L N 2.864 123.936 121.223 -0.252 0.000 2.301 116 L HA 0.571 4.912 4.340 0.001 0.000 0.264 116 L C 0.339 177.253 176.870 0.074 0.000 1.016 116 L CA -0.803 53.966 54.840 -0.118 0.000 0.821 116 L CB 2.131 44.095 42.059 -0.159 0.000 1.346 116 L HN 0.562 nan 8.230 nan 0.000 0.429 117 E N 1.227 121.513 120.200 0.143 0.000 2.415 117 E HA 0.021 4.371 4.350 0.001 0.000 0.263 117 E C -0.735 175.869 176.600 0.007 0.000 0.995 117 E CA -0.371 56.089 56.400 0.101 0.000 0.915 117 E CB 0.984 30.788 29.700 0.174 0.000 0.951 117 E HN 0.322 nan 8.360 nan 0.000 0.449 118 I N 5.285 125.831 120.570 -0.040 0.000 2.452 118 I HA 0.020 4.191 4.170 0.001 0.000 0.287 118 I C -0.950 175.152 176.117 -0.025 0.000 1.079 118 I CA -0.065 61.204 61.300 -0.051 0.000 1.387 118 I CB 0.149 38.099 38.000 -0.084 0.000 1.404 118 I HN 0.494 nan 8.210 nan 0.000 0.522 119 C N 7.846 127.136 119.300 -0.017 0.000 2.317 119 C HA 0.388 4.849 4.460 0.001 0.000 0.306 119 C C 1.464 176.489 174.990 0.059 0.000 1.087 119 C CA -0.580 58.465 59.018 0.046 0.000 1.529 119 C CB -0.381 27.415 27.740 0.092 0.000 1.880 119 C HN 0.837 nan 8.230 nan 0.000 0.417 120 R N 0.605 121.130 120.500 0.042 0.000 2.299 120 R HA 0.052 4.392 4.340 0.001 0.000 0.197 120 R C 1.264 177.589 176.300 0.043 0.000 0.971 120 R CA 0.571 56.688 56.100 0.029 0.000 1.030 120 R CB 0.006 30.314 30.300 0.013 0.000 0.932 120 R HN 0.339 nan 8.270 nan 0.000 0.477 121 R N 0.501 121.042 120.500 0.068 0.000 2.702 121 R HA 0.212 4.552 4.340 0.001 0.000 0.314 121 R C -0.178 176.161 176.300 0.064 0.000 1.152 121 R CA -0.143 55.997 56.100 0.066 0.000 1.097 121 R CB -0.467 29.883 30.300 0.082 0.000 1.343 121 R HN 0.112 nan 8.270 nan 0.000 0.575 122 R N -1.523 119.020 120.500 0.071 0.000 3.794 122 R HA -0.253 4.087 4.340 0.001 0.000 0.485 122 R C 0.065 176.385 176.300 0.034 0.000 0.241 122 R CA 1.779 57.914 56.100 0.059 0.000 1.522 122 R CB -1.629 28.672 30.300 0.002 0.000 0.988 122 R HN 0.474 nan 8.270 nan 0.000 0.570 123 S N -1.286 114.352 115.700 -0.103 0.000 2.715 123 S HA 0.526 4.997 4.470 0.001 0.000 0.307 123 S C 0.357 174.835 174.600 -0.203 0.000 1.119 123 S CA -0.893 57.152 58.200 -0.258 0.000 0.937 123 S CB 1.826 64.709 63.200 -0.529 0.000 1.150 123 S HN 0.428 nan 8.310 nan 0.000 0.521 124 L N 0.595 121.660 121.223 -0.263 0.000 2.465 124 L HA 0.239 4.579 4.340 0.001 0.000 0.224 124 L C 1.903 178.669 176.870 -0.173 0.000 1.145 124 L CA 0.947 55.621 54.840 -0.278 0.000 0.834 124 L CB -1.208 40.637 42.059 -0.356 0.000 0.944 124 L HN 0.846 nan 8.230 nan 0.000 0.451 125 L N -0.851 120.279 121.223 -0.155 0.000 2.072 125 L HA -0.133 4.208 4.340 0.001 0.000 0.205 125 L C 2.219 179.095 176.870 0.011 0.000 1.079 125 L CA 1.558 56.366 54.840 -0.053 0.000 0.752 125 L CB -0.314 41.692 42.059 -0.088 0.000 0.906 125 L HN 0.167 nan 8.230 nan 0.000 0.436 126 E N -0.445 119.729 120.200 -0.042 0.000 2.152 126 E HA -0.170 4.180 4.350 0.001 0.000 0.192 126 E C 2.105 178.692 176.600 -0.022 0.000 0.983 126 E CA 1.217 57.602 56.400 -0.026 0.000 0.818 126 E CB -0.344 29.335 29.700 -0.035 0.000 0.758 126 E HN 0.529 nan 8.360 nan 0.000 0.467 127 L N 0.007 121.209 121.223 -0.036 0.000 2.056 127 L HA -0.201 4.140 4.340 0.001 0.000 0.207 127 L C 2.414 179.281 176.870 -0.005 0.000 1.078 127 L CA 1.686 56.508 54.840 -0.031 0.000 0.749 127 L CB -0.173 41.836 42.059 -0.083 0.000 0.901 127 L HN 0.232 nan 8.230 nan 0.000 0.433 128 H N 0.060 119.082 119.070 -0.080 0.000 2.352 128 H HA -0.195 4.362 4.556 0.001 0.000 0.299 128 H C 2.136 177.449 175.328 -0.026 0.000 1.097 128 H CA 2.141 58.159 56.048 -0.049 0.000 1.311 128 H CB 0.057 29.789 29.762 -0.049 0.000 1.377 128 H HN 0.260 nan 8.280 nan 0.000 0.504 129 K N -0.555 119.741 120.400 -0.174 0.000 2.103 129 K HA -0.094 4.226 4.320 0.001 0.000 0.204 129 K C 2.350 178.859 176.600 -0.151 0.000 1.052 129 K CA 1.167 57.334 56.287 -0.201 0.000 0.945 129 K CB 0.074 32.539 32.500 -0.059 0.000 0.722 129 K HN 0.112 nan 8.250 nan 0.000 0.443 130 R N 0.719 121.163 120.500 -0.094 0.000 2.161 130 R HA 0.069 4.409 4.340 0.001 0.000 0.213 130 R C 1.793 178.055 176.300 -0.063 0.000 1.055 130 R CA 1.077 57.140 56.100 -0.062 0.000 0.996 130 R CB 0.262 30.543 30.300 -0.032 0.000 0.901 130 R HN -0.044 nan 8.270 nan 0.000 0.456 131 R N 0.178 120.634 120.500 -0.074 0.000 2.225 131 R HA 0.190 4.530 4.340 0.001 0.000 0.194 131 R C 0.303 176.561 176.300 -0.069 0.000 0.957 131 R CA 0.074 56.147 56.100 -0.045 0.000 1.042 131 R CB 0.125 30.425 30.300 0.000 0.000 1.004 131 R HN 0.070 nan 8.270 nan 0.000 0.509 132 K N -0.287 120.019 120.400 -0.156 0.000 1.860 132 K HA -0.222 4.098 4.320 0.001 0.000 0.320 132 K C 0.084 176.667 176.600 -0.029 0.000 1.716 132 K CA 1.305 57.494 56.287 -0.163 0.000 0.609 132 K CB -1.487 30.951 32.500 -0.102 0.000 0.915 132 K HN 0.312 nan 8.250 nan 0.000 0.766 133 A N 1.666 124.489 122.820 0.004 0.000 2.548 133 A HA 0.306 4.626 4.320 0.001 0.000 0.247 133 A C 0.732 178.341 177.584 0.042 0.000 1.067 133 A CA 0.437 52.495 52.037 0.034 0.000 0.757 133 A CB -0.426 18.576 19.000 0.004 0.000 0.996 133 A HN 0.626 nan 8.150 nan 0.000 0.504 134 V N 1.451 121.411 119.914 0.077 0.000 3.234 134 V HA 0.805 4.925 4.120 0.001 0.000 0.317 134 V C 0.636 176.781 176.094 0.086 0.000 1.081 134 V CA -0.166 62.193 62.300 0.098 0.000 1.037 134 V CB 0.958 32.883 31.823 0.170 0.000 1.148 134 V HN 1.173 nan 8.190 nan 0.000 0.453 135 T N -1.731 112.875 114.554 0.086 0.000 2.860 135 T HA 0.251 4.601 4.350 0.001 0.000 0.299 135 T C 0.858 175.611 174.700 0.089 0.000 1.045 135 T CA 0.645 62.786 62.100 0.070 0.000 1.071 135 T CB 0.972 69.873 68.868 0.055 0.000 0.985 135 T HN 0.938 nan 8.240 nan 0.000 0.537 136 E N 1.316 121.562 120.200 0.076 0.000 2.058 136 E HA -0.092 4.258 4.350 0.001 0.000 0.194 136 E C -0.779 175.840 176.600 0.032 0.000 0.997 136 E CA 1.205 57.657 56.400 0.087 0.000 0.801 136 E CB -0.972 28.770 29.700 0.070 0.000 0.746 136 E HN 0.602 nan 8.360 nan 0.000 0.450 137 P HA -0.152 nan 4.420 nan 0.000 0.218 137 P C 0.503 177.775 177.300 -0.047 0.000 1.148 137 P CA 1.324 64.407 63.100 -0.029 0.000 0.822 137 P CB 0.028 31.794 31.700 0.110 0.000 0.784 138 E N -0.378 119.827 120.200 0.008 0.000 2.047 138 E HA -0.132 4.219 4.350 0.001 0.000 0.191 138 E C 2.136 178.809 176.600 0.121 0.000 0.987 138 E CA 1.196 57.585 56.400 -0.019 0.000 0.799 138 E CB -0.574 29.197 29.700 0.119 0.000 0.752 138 E HN 0.135 nan 8.360 nan 0.000 0.449 139 A N 1.442 124.406 122.820 0.241 0.000 1.933 139 A HA -0.195 4.125 4.320 0.001 0.000 0.218 139 A C 2.028 179.802 177.584 0.317 0.000 1.175 139 A CA 1.181 53.423 52.037 0.342 0.000 0.628 139 A CB -0.370 18.822 19.000 0.319 0.000 0.814 139 A HN 0.077 nan 8.150 nan 0.000 0.444 140 R N -2.041 118.527 120.500 0.113 0.000 2.083 140 R HA -0.190 4.150 4.340 0.001 0.000 0.237 140 R C 2.200 178.605 176.300 0.175 0.000 1.137 140 R CA 1.908 57.993 56.100 -0.025 0.000 0.951 140 R CB -0.629 29.472 30.300 -0.331 0.000 0.851 140 R HN 0.733 nan 8.270 nan 0.000 0.434 141 Y N 0.661 120.904 120.300 -0.094 0.000 2.114 141 Y HA -0.248 4.302 4.550 0.001 0.000 0.284 141 Y C 1.938 177.776 175.900 -0.103 0.000 1.143 141 Y CA 1.598 59.586 58.100 -0.186 0.000 1.135 141 Y CB -0.338 37.878 38.460 -0.406 0.000 0.980 141 Y HN -0.122 nan 8.280 nan 0.000 0.499 142 F N -0.418 119.654 119.950 0.202 0.000 2.134 142 F HA -0.265 4.262 4.527 0.001 0.000 0.299 142 F C 2.350 178.156 175.800 0.010 0.000 1.097 142 F CA 1.289 59.340 58.000 0.084 0.000 1.264 142 F CB -0.834 38.264 39.000 0.163 0.000 1.001 142 F HN 0.125 nan 8.300 nan 0.000 0.479 143 M N -0.340 119.452 119.600 0.321 0.000 2.132 143 M HA -0.147 4.333 4.480 0.001 0.000 0.263 143 M C 2.323 178.703 176.300 0.133 0.000 1.065 143 M CA 1.324 56.801 55.300 0.295 0.000 1.122 143 M CB -1.266 31.647 32.600 0.522 0.000 1.365 143 M HN 0.120 nan 8.290 nan 0.000 0.411 144 R N 0.395 120.957 120.500 0.103 0.000 2.080 144 R HA -0.192 4.148 4.340 0.001 0.000 0.236 144 R C 2.153 178.249 176.300 -0.340 0.000 1.137 144 R CA 1.877 57.828 56.100 -0.249 0.000 0.943 144 R CB -0.184 29.997 30.300 -0.199 0.000 0.846 144 R HN 0.465 nan 8.270 nan 0.000 0.431 145 Q N -0.787 118.769 119.800 -0.407 0.000 2.124 145 Q HA -0.135 4.205 4.340 0.001 0.000 0.202 145 Q C 2.022 177.704 176.000 -0.531 0.000 0.977 145 Q CA 2.137 57.540 55.803 -0.667 0.000 0.850 145 Q CB 0.022 28.414 28.738 -0.578 0.000 0.901 145 Q HN 0.446 nan 8.270 nan 0.000 0.429 146 T N 1.117 115.529 114.554 -0.236 0.000 2.737 146 T HA -0.087 4.264 4.350 0.001 0.000 0.265 146 T C 1.878 176.498 174.700 -0.134 0.000 1.038 146 T CA 0.940 62.962 62.100 -0.130 0.000 1.144 146 T CB -0.140 68.699 68.868 -0.049 0.000 0.866 146 T HN 0.192 nan 8.240 nan 0.000 0.434 147 I N 1.021 121.503 120.570 -0.147 0.000 2.315 147 I HA -0.184 3.986 4.170 0.001 0.000 0.248 147 I C 2.765 178.796 176.117 -0.142 0.000 1.117 147 I CA 1.233 62.451 61.300 -0.138 0.000 1.404 147 I CB -0.420 37.483 38.000 -0.162 0.000 1.071 147 I HN 0.260 nan 8.210 nan 0.000 0.419 148 Q N 0.514 120.196 119.800 -0.197 0.000 2.135 148 Q HA -0.168 4.172 4.340 0.001 0.000 0.204 148 Q C 2.357 178.371 176.000 0.023 0.000 0.981 148 Q CA 1.632 57.368 55.803 -0.112 0.000 0.856 148 Q CB -0.391 28.239 28.738 -0.181 0.000 0.902 148 Q HN 0.666 nan 8.270 nan 0.000 0.425 149 G N -0.153 108.644 108.800 -0.005 0.000 2.402 149 G HA2 -0.186 3.774 3.960 0.001 0.000 0.216 149 G HA3 -0.186 3.774 3.960 0.001 0.000 0.216 149 G C 1.472 176.441 174.900 0.115 0.000 1.162 149 G CA 0.702 45.876 45.100 0.123 0.000 0.777 149 G HN 0.211 nan 8.290 nan 0.000 0.539 150 V N 0.624 120.526 119.914 -0.019 0.000 2.343 150 V HA -0.250 3.870 4.120 0.001 0.000 0.247 150 V C 2.748 178.700 176.094 -0.237 0.000 1.051 150 V CA 2.272 64.478 62.300 -0.156 0.000 1.036 150 V CB -0.532 31.160 31.823 -0.218 0.000 0.654 150 V HN 0.499 nan 8.190 nan 0.000 0.451 151 Q N -0.687 119.053 119.800 -0.099 0.000 2.061 151 Q HA -0.292 4.049 4.340 0.001 0.000 0.204 151 Q C 2.266 178.292 176.000 0.044 0.000 0.984 151 Q CA 2.482 58.265 55.803 -0.034 0.000 0.846 151 Q CB -0.375 28.360 28.738 -0.005 0.000 0.902 151 Q HN 0.760 nan 8.270 nan 0.000 0.421 152 Y N 0.778 121.076 120.300 -0.003 0.000 2.165 152 Y HA -0.262 4.288 4.550 0.001 0.000 0.286 152 Y C 1.750 177.685 175.900 0.057 0.000 1.155 152 Y CA 1.842 59.961 58.100 0.032 0.000 1.164 152 Y CB -0.226 38.266 38.460 0.053 0.000 0.978 152 Y HN 0.128 nan 8.280 nan 0.000 0.513 153 L N -0.883 120.411 121.223 0.120 0.000 2.046 153 L HA -0.257 4.083 4.340 0.001 0.000 0.208 153 L C 2.384 179.363 176.870 0.181 0.000 1.077 153 L CA 1.833 56.745 54.840 0.120 0.000 0.747 153 L CB -0.757 41.464 42.059 0.270 0.000 0.896 153 L HN 0.387 nan 8.230 nan 0.000 0.432 154 H N -0.872 118.247 119.070 0.081 0.000 2.395 154 H HA -0.059 4.497 4.556 0.001 0.000 0.299 154 H C 1.957 177.199 175.328 -0.143 0.000 1.070 154 H CA 0.620 56.694 56.048 0.044 0.000 1.356 154 H CB 0.213 29.955 29.762 -0.032 0.000 1.401 154 H HN 0.328 nan 8.280 nan 0.000 0.524 155 N N 1.100 119.785 118.700 -0.026 0.000 2.205 155 N HA -0.124 4.616 4.740 0.001 0.000 0.186 155 N C 0.668 176.101 175.510 -0.128 0.000 1.015 155 N CA 1.088 54.074 53.050 -0.107 0.000 0.862 155 N CB -0.257 38.164 38.487 -0.109 0.000 0.986 155 N HN 0.385 nan 8.380 nan 0.000 0.429 156 N N -0.207 118.395 118.700 -0.164 0.000 2.295 156 N HA 0.087 4.828 4.740 0.001 0.000 0.221 156 N C -0.396 175.107 175.510 -0.012 0.000 1.129 156 N CA -0.066 52.897 53.050 -0.145 0.000 0.836 156 N CB 0.485 38.796 38.487 -0.293 0.000 1.040 156 N HN -0.127 nan 8.380 nan 0.000 0.494 157 R N -1.491 119.071 120.500 0.102 0.000 3.758 157 R HA -0.107 4.234 4.340 0.001 0.000 0.299 157 R C -0.337 176.121 176.300 0.264 0.000 1.182 157 R CA 0.650 56.933 56.100 0.305 0.000 0.809 157 R CB -3.112 27.292 30.300 0.173 0.000 1.249 157 R HN 0.126 nan 8.270 nan 0.000 0.497 158 V N 1.158 121.235 119.914 0.271 0.000 2.370 158 V HA 0.526 4.646 4.120 0.001 0.000 0.279 158 V C 0.794 177.080 176.094 0.319 0.000 1.029 158 V CA -0.639 61.777 62.300 0.193 0.000 0.870 158 V CB 1.667 33.572 31.823 0.136 0.000 0.984 158 V HN 0.368 nan 8.190 nan 0.000 0.451 159 I N 4.349 124.982 120.570 0.104 0.000 2.336 159 I HA 0.324 4.495 4.170 0.001 0.000 0.292 159 I C 1.354 177.587 176.117 0.193 0.000 0.991 159 I CA -0.527 60.848 61.300 0.125 0.000 1.227 159 I CB 1.056 38.960 38.000 -0.161 0.000 1.366 159 I HN 0.695 nan 8.210 nan 0.000 0.466 160 H N 6.524 125.709 119.070 0.191 0.000 2.333 160 H HA -0.004 4.552 4.556 0.001 0.000 0.302 160 H C 1.269 176.618 175.328 0.034 0.000 1.075 160 H CA 1.647 57.757 56.048 0.102 0.000 1.348 160 H CB 0.416 30.190 29.762 0.020 0.000 1.393 160 H HN 0.638 nan 8.280 nan 0.000 0.509 161 R N -0.729 119.902 120.500 0.218 0.000 3.953 161 R HA -0.190 4.150 4.340 0.001 0.000 0.448 161 R C -0.325 176.049 176.300 0.125 0.000 1.016 161 R CA 1.367 57.531 56.100 0.107 0.000 1.398 161 R CB -1.188 29.128 30.300 0.027 0.000 2.021 161 R HN 0.334 nan 8.270 nan 0.000 0.538 162 D N -0.070 120.510 120.400 0.301 0.000 2.837 162 D HA 0.211 4.852 4.640 0.001 0.000 0.340 162 D C -0.731 175.612 176.300 0.071 0.000 1.451 162 D CA -0.190 53.921 54.000 0.186 0.000 0.798 162 D CB 0.352 41.215 40.800 0.105 0.000 1.169 162 D HN 0.127 nan 8.370 nan 0.000 0.449 163 L N 1.963 123.139 121.223 -0.078 0.000 2.418 163 L HA 0.273 4.613 4.340 0.001 0.000 0.274 163 L C 0.615 177.216 176.870 -0.449 0.000 1.135 163 L CA 0.406 55.036 54.840 -0.350 0.000 0.870 163 L CB 0.291 42.192 42.059 -0.264 0.000 1.154 163 L HN 0.084 nan 8.230 nan 0.000 0.462 164 K N 2.094 122.140 120.400 -0.590 0.000 2.571 164 K HA 0.385 4.705 4.320 0.001 0.000 0.289 164 K C 0.214 176.470 176.600 -0.574 0.000 1.028 164 K CA -1.018 54.670 56.287 -0.998 0.000 0.895 164 K CB 1.104 32.868 32.500 -1.227 0.000 1.534 164 K HN 0.182 nan 8.250 nan 0.000 0.421 165 L N 0.527 121.463 121.223 -0.479 0.000 2.083 165 L HA -0.058 4.282 4.340 0.001 0.000 0.209 165 L C 2.173 178.842 176.870 -0.334 0.000 1.083 165 L CA 1.971 56.629 54.840 -0.305 0.000 0.752 165 L CB -0.607 41.328 42.059 -0.206 0.000 0.899 165 L HN 1.044 nan 8.230 nan 0.000 0.433 166 G N -0.793 107.810 108.800 -0.329 0.000 2.598 166 G HA2 -0.168 3.792 3.960 0.001 0.000 0.215 166 G HA3 -0.168 3.792 3.960 0.001 0.000 0.215 166 G C 1.165 175.746 174.900 -0.531 0.000 1.131 166 G CA 0.344 45.229 45.100 -0.357 0.000 0.785 166 G HN 0.473 nan 8.290 nan 0.000 0.539 167 N N -0.653 117.777 118.700 -0.450 0.000 2.205 167 N HA 0.227 4.968 4.740 0.001 0.000 0.201 167 N C -0.176 175.142 175.510 -0.319 0.000 1.128 167 N CA -0.279 52.559 53.050 -0.353 0.000 0.867 167 N CB 0.428 38.815 38.487 -0.167 0.000 0.996 167 N HN 0.152 nan 8.380 nan 0.000 0.503 168 L N 1.886 122.876 121.223 -0.390 0.000 2.288 168 L HA 0.386 4.727 4.340 0.001 0.000 0.283 168 L C -0.705 176.021 176.870 -0.239 0.000 1.072 168 L CA -0.470 54.245 54.840 -0.209 0.000 0.862 168 L CB -0.130 41.819 42.059 -0.185 0.000 1.245 168 L HN -0.061 nan 8.230 nan 0.000 0.432 169 F N 3.037 122.978 119.950 -0.015 0.000 2.370 169 F HA 0.528 5.055 4.527 0.001 0.000 0.319 169 F C 0.334 176.160 175.800 0.043 0.000 1.129 169 F CA -0.413 57.593 58.000 0.010 0.000 1.109 169 F CB 1.028 40.046 39.000 0.031 0.000 1.262 169 F HN 0.204 nan 8.300 nan 0.000 0.534 170 L N 1.978 123.345 121.223 0.240 0.000 2.386 170 L HA 0.401 4.742 4.340 0.001 0.000 0.271 170 L C -0.531 176.441 176.870 0.170 0.000 0.993 170 L CA -1.028 53.927 54.840 0.192 0.000 0.819 170 L CB 1.830 43.980 42.059 0.150 0.000 1.294 170 L HN 0.673 nan 8.230 nan 0.000 0.414 171 N N -0.223 118.569 118.700 0.154 0.000 2.538 171 N HA 0.177 4.918 4.740 0.001 0.000 0.292 171 N C 0.192 175.759 175.510 0.094 0.000 1.262 171 N CA -0.659 52.455 53.050 0.107 0.000 0.976 171 N CB 0.439 38.980 38.487 0.090 0.000 1.161 171 N HN 0.415 nan 8.380 nan 0.000 0.598 172 D N -0.941 119.497 120.400 0.063 0.000 2.263 172 D HA -0.103 4.538 4.640 0.001 0.000 0.208 172 D C -0.099 176.237 176.300 0.059 0.000 0.971 172 D CA 1.113 55.143 54.000 0.051 0.000 0.867 172 D CB -0.097 40.721 40.800 0.029 0.000 0.929 172 D HN 0.530 nan 8.370 nan 0.000 0.492 173 D N -0.029 120.415 120.400 0.074 0.000 2.328 173 D HA 0.020 4.660 4.640 0.001 0.000 0.221 173 D C 0.922 177.295 176.300 0.122 0.000 1.072 173 D CA -0.029 54.019 54.000 0.081 0.000 0.850 173 D CB 0.280 41.126 40.800 0.078 0.000 0.922 173 D HN -0.034 nan 8.370 nan 0.000 0.516 174 M N 0.346 120.036 119.600 0.149 0.000 2.751 174 M HA -0.180 4.301 4.480 0.001 0.000 0.199 174 M C -0.998 175.522 176.300 0.367 0.000 0.550 174 M CA 0.586 56.024 55.300 0.230 0.000 0.640 174 M CB -2.074 30.618 32.600 0.153 0.000 2.351 174 M HN -0.051 nan 8.290 nan 0.000 0.613 175 D N 0.638 121.210 120.400 0.286 0.000 2.308 175 D HA 0.457 5.097 4.640 0.001 0.000 0.251 175 D C 0.282 176.743 176.300 0.268 0.000 1.127 175 D CA -0.185 53.983 54.000 0.281 0.000 0.876 175 D CB 1.388 42.306 40.800 0.196 0.000 1.176 175 D HN 0.022 nan 8.370 nan 0.000 0.446 176 V N 3.938 124.007 119.914 0.259 0.000 2.637 176 V HA 0.091 4.211 4.120 0.001 0.000 0.296 176 V C 0.586 176.812 176.094 0.221 0.000 1.046 176 V CA 0.086 62.518 62.300 0.219 0.000 1.066 176 V CB 0.517 32.432 31.823 0.153 0.000 0.968 176 V HN 0.322 nan 8.190 nan 0.000 0.483 177 K N 5.832 126.364 120.400 0.221 0.000 2.616 177 K HA 0.486 4.806 4.320 0.001 0.000 0.241 177 K C -0.853 175.910 176.600 0.272 0.000 0.961 177 K CA -0.493 55.937 56.287 0.238 0.000 0.942 177 K CB 2.054 34.693 32.500 0.232 0.000 1.153 177 K HN 0.494 nan 8.250 nan 0.000 0.452 178 I N 1.928 122.617 120.570 0.199 0.000 2.618 178 I HA 0.079 4.250 4.170 0.001 0.000 0.284 178 I C 1.013 177.251 176.117 0.202 0.000 1.146 178 I CA 0.432 61.807 61.300 0.126 0.000 1.425 178 I CB 0.567 38.584 38.000 0.029 0.000 1.383 178 I HN 0.653 nan 8.210 nan 0.000 0.562 179 G N 3.182 112.109 108.800 0.211 0.000 3.022 179 G HA2 0.443 4.403 3.960 0.001 0.000 0.284 179 G HA3 0.443 4.403 3.960 0.001 0.000 0.284 179 G C -1.004 173.928 174.900 0.053 0.000 1.375 179 G CA -0.561 44.672 45.100 0.221 0.000 0.902 179 G HN 0.657 nan 8.290 nan 0.000 0.538 180 D N -1.864 118.623 120.400 0.145 0.000 4.028 180 D HA -0.183 4.457 4.640 0.001 0.000 0.233 180 D C -0.370 175.780 176.300 -0.250 0.000 1.080 180 D CA 0.379 54.426 54.000 0.078 0.000 1.181 180 D CB -1.045 39.835 40.800 0.134 0.000 0.815 180 D HN 0.298 nan 8.370 nan 0.000 0.401 181 F N 1.473 121.388 119.950 -0.058 0.000 2.730 181 F HA 0.382 4.909 4.527 0.001 0.000 0.295 181 F C 2.179 177.890 175.800 -0.149 0.000 1.143 181 F CA 0.031 57.888 58.000 -0.240 0.000 1.367 181 F CB 0.595 39.457 39.000 -0.229 0.000 0.970 181 F HN 0.421 nan 8.300 nan 0.000 0.514 182 G N -0.061 108.746 108.800 0.011 0.000 2.509 182 G HA2 -0.105 3.855 3.960 0.001 0.000 0.218 182 G HA3 -0.105 3.855 3.960 0.001 0.000 0.218 182 G C 1.262 176.153 174.900 -0.014 0.000 1.124 182 G CA 0.584 45.696 45.100 0.020 0.000 0.776 182 G HN 0.431 nan 8.290 nan 0.000 0.547 183 L N -0.013 121.172 121.223 -0.062 0.000 2.906 183 L HA 0.428 4.768 4.340 0.001 0.000 0.255 183 L C 1.317 178.152 176.870 -0.058 0.000 1.166 183 L CA -0.507 54.303 54.840 -0.050 0.000 0.977 183 L CB 0.358 42.394 42.059 -0.039 0.000 1.313 183 L HN 0.141 nan 8.230 nan 0.000 0.549 184 A N 0.317 123.093 122.820 -0.073 0.000 2.425 184 A HA 0.477 4.797 4.320 0.001 0.000 0.242 184 A C 0.156 177.735 177.584 -0.009 0.000 1.077 184 A CA 0.407 52.431 52.037 -0.021 0.000 0.781 184 A CB 0.596 19.662 19.000 0.111 0.000 1.020 184 A HN 0.089 nan 8.150 nan 0.000 0.494 185 T N 0.699 115.245 114.554 -0.015 0.000 2.952 185 T HA 0.442 4.792 4.350 0.001 0.000 0.305 185 T C -0.941 173.716 174.700 -0.072 0.000 1.064 185 T CA -0.696 61.373 62.100 -0.053 0.000 1.008 185 T CB 0.818 69.641 68.868 -0.075 0.000 1.078 185 T HN 0.700 nan 8.240 nan 0.000 0.459 186 K N 4.359 124.715 120.400 -0.074 0.000 2.185 186 K HA 0.574 4.895 4.320 0.001 0.000 0.269 186 K C -0.178 176.362 176.600 -0.100 0.000 0.987 186 K CA -0.818 55.428 56.287 -0.069 0.000 0.865 186 K CB 0.548 33.016 32.500 -0.054 0.000 1.090 186 K HN 0.648 nan 8.250 nan 0.000 0.450 187 I N 1.748 122.250 120.570 -0.113 0.000 2.437 187 I HA 0.272 4.442 4.170 0.001 0.000 0.298 187 I C 0.926 176.990 176.117 -0.089 0.000 0.984 187 I CA -0.064 61.139 61.300 -0.162 0.000 1.214 187 I CB 1.536 39.377 38.000 -0.265 0.000 1.365 187 I HN 0.688 nan 8.210 nan 0.000 0.469 188 E N 5.574 125.712 120.200 -0.105 0.000 2.121 188 E HA 0.077 4.427 4.350 0.001 0.000 0.194 188 E C 0.483 177.106 176.600 0.039 0.000 0.940 188 E CA 0.235 56.637 56.400 0.003 0.000 0.884 188 E CB -0.553 29.195 29.700 0.081 0.000 0.874 188 E HN 0.626 nan 8.360 nan 0.000 0.471 189 F N 1.869 121.819 119.950 -0.000 0.000 2.380 189 F HA 0.388 4.915 4.527 0.001 0.000 0.325 189 F C 1.177 176.986 175.800 0.016 0.000 1.136 189 F CA -0.837 57.164 58.000 0.003 0.000 1.171 189 F CB 0.538 39.534 39.000 -0.007 0.000 1.230 189 F HN -0.186 nan 8.300 nan 0.000 0.554 190 D N 1.454 121.963 120.400 0.182 0.000 2.137 190 D HA -0.088 4.553 4.640 0.001 0.000 0.189 190 D C 1.640 177.941 176.300 0.002 0.000 0.998 190 D CA 2.319 56.366 54.000 0.078 0.000 0.839 190 D CB -0.469 40.396 40.800 0.108 0.000 0.962 190 D HN 0.796 nan 8.370 nan 0.000 0.446 191 G N 0.093 108.931 108.800 0.063 0.000 4.294 191 G HA2 0.150 4.111 3.960 0.001 0.000 0.301 191 G HA3 0.150 4.111 3.960 0.001 0.000 0.301 191 G C -0.431 174.408 174.900 -0.103 0.000 1.321 191 G CA -0.424 44.685 45.100 0.014 0.000 1.190 191 G HN 0.227 nan 8.290 nan 0.000 0.600 192 E N 1.171 121.054 120.200 -0.529 0.000 2.344 192 E HA 0.246 4.596 4.350 0.001 0.000 0.270 192 E C -0.068 176.331 176.600 -0.335 0.000 1.021 192 E CA -0.270 55.719 56.400 -0.684 0.000 0.887 192 E CB 0.579 29.592 29.700 -1.144 0.000 0.997 192 E HN 0.212 nan 8.360 nan 0.000 0.429 193 R N 4.291 124.659 120.500 -0.219 0.000 2.360 193 R HA 0.290 4.631 4.340 0.001 0.000 0.318 193 R C -0.398 175.721 176.300 -0.302 0.000 0.950 193 R CA -0.967 54.991 56.100 -0.236 0.000 0.837 193 R CB 1.327 31.547 30.300 -0.134 0.000 1.165 193 R HN 0.308 nan 8.270 nan 0.000 0.458 194 K N 2.112 122.200 120.400 -0.521 0.000 2.202 194 K HA 0.339 4.659 4.320 0.001 0.000 0.264 194 K C 0.582 176.847 176.600 -0.559 0.000 1.010 194 K CA -0.059 55.884 56.287 -0.573 0.000 0.940 194 K CB 1.027 33.117 32.500 -0.683 0.000 0.983 194 K HN 0.619 nan 8.250 nan 0.000 0.475 198 C N 1.573 120.829 119.300 -0.073 0.000 3.170 198 C HA 1.087 5.548 4.460 0.001 0.000 0.319 198 C C 0.308 175.272 174.990 -0.044 0.000 1.260 198 C CA 0.069 59.060 59.018 -0.044 0.000 1.374 198 C CB 0.899 28.625 27.740 -0.023 0.000 1.739 198 C HN 1.495 nan 8.230 nan 0.000 0.479 199 G N 0.894 109.693 108.800 -0.001 0.000 2.350 199 G HA2 0.477 4.438 3.960 0.001 0.000 0.282 199 G HA3 0.477 4.438 3.960 0.001 0.000 0.282 199 G C -1.152 173.795 174.900 0.079 0.000 1.314 199 G CA -0.122 44.998 45.100 0.034 0.000 0.915 199 G HN 1.101 nan 8.290 nan 0.000 0.499 200 T N 2.632 117.264 114.554 0.130 0.000 2.779 200 T HA 0.555 4.905 4.350 0.001 0.000 0.280 200 T C -1.427 173.409 174.700 0.228 0.000 0.987 200 T CA -0.867 61.341 62.100 0.180 0.000 0.966 200 T CB 2.152 71.142 68.868 0.203 0.000 0.933 200 T HN 0.245 nan 8.240 nan 0.000 0.442 201 P HA -0.202 nan 4.420 nan 0.000 0.219 201 P C 1.386 178.722 177.300 0.059 0.000 1.158 201 P CA 1.206 64.388 63.100 0.136 0.000 0.895 201 P CB 0.169 31.858 31.700 -0.019 0.000 0.792 202 N N -2.485 116.219 118.700 0.007 0.000 2.459 202 N HA -0.103 4.637 4.740 0.001 0.000 0.181 202 N C 0.922 176.227 175.510 -0.342 0.000 1.046 202 N CA 1.048 53.961 53.050 -0.229 0.000 0.904 202 N CB -0.230 37.971 38.487 -0.477 0.000 0.964 202 N HN 0.382 nan 8.380 nan 0.000 0.444 203 Y N -0.523 119.852 120.300 0.125 0.000 2.527 203 Y HA 0.385 4.936 4.550 0.001 0.000 0.247 203 Y C 0.655 176.702 175.900 0.245 0.000 1.138 203 Y CA -0.706 57.496 58.100 0.170 0.000 1.228 203 Y CB 0.800 39.308 38.460 0.080 0.000 1.252 203 Y HN -0.118 nan 8.280 nan 0.000 0.531 204 I N 1.831 122.554 120.570 0.254 0.000 2.618 204 I HA 0.289 4.460 4.170 0.001 0.000 0.284 204 I C 0.536 176.544 176.117 -0.182 0.000 1.146 204 I CA -0.349 60.987 61.300 0.061 0.000 1.425 204 I CB 0.505 38.515 38.000 0.016 0.000 1.383 204 I HN 0.169 nan 8.210 nan 0.000 0.562 205 A N 9.626 132.181 122.820 -0.442 0.000 2.407 205 A HA 0.369 4.689 4.320 0.001 0.000 0.248 205 A C -1.565 175.511 177.584 -0.848 0.000 1.082 205 A CA -1.139 50.247 52.037 -1.085 0.000 0.785 205 A CB -0.119 18.488 19.000 -0.655 0.000 1.020 205 A HN 0.682 nan 8.150 nan 0.000 0.489 206 P HA -0.208 nan 4.420 nan 0.000 0.218 206 P C 0.993 178.065 177.300 -0.379 0.000 1.149 206 P CA 1.576 64.307 63.100 -0.614 0.000 0.817 206 P CB 0.065 31.407 31.700 -0.597 0.000 0.785 207 E N 0.306 120.298 120.200 -0.347 0.000 2.274 207 E HA -0.059 4.291 4.350 0.001 0.000 0.194 207 E C 1.793 178.294 176.600 -0.165 0.000 0.996 207 E CA 0.921 57.206 56.400 -0.192 0.000 0.840 207 E CB -1.172 28.459 29.700 -0.114 0.000 0.772 207 E HN 0.125 nan 8.360 nan 0.000 0.491 208 V N 1.545 121.296 119.914 -0.272 0.000 2.488 208 V HA -0.151 3.970 4.120 0.001 0.000 0.246 208 V C 2.566 178.534 176.094 -0.209 0.000 1.046 208 V CA 0.985 63.119 62.300 -0.277 0.000 1.053 208 V CB -0.492 31.075 31.823 -0.426 0.000 0.679 208 V HN 0.160 nan 8.190 nan 0.000 0.458 209 L N -0.537 120.541 121.223 -0.243 0.000 2.093 209 L HA -0.167 4.173 4.340 0.001 0.000 0.208 209 L C 2.350 179.110 176.870 -0.182 0.000 1.085 209 L CA 1.258 55.954 54.840 -0.241 0.000 0.755 209 L CB -0.545 41.355 42.059 -0.266 0.000 0.904 209 L HN 0.382 nan 8.230 nan 0.000 0.435 210 C N 0.077 119.285 119.300 -0.152 0.000 2.522 210 C HA 0.092 4.552 4.460 0.001 0.000 0.271 210 C C 1.987 176.929 174.990 -0.080 0.000 1.425 210 C CA 0.532 59.485 59.018 -0.108 0.000 1.751 210 C CB -1.194 26.488 27.740 -0.097 0.000 1.775 210 C HN 0.627 nan 8.230 nan 0.000 0.557 211 K N -0.682 119.674 120.400 -0.074 0.000 3.274 211 K HA -0.343 3.977 4.320 0.001 0.000 0.305 211 K C 1.080 177.664 176.600 -0.026 0.000 1.225 211 K CA 2.478 58.740 56.287 -0.041 0.000 0.904 211 K CB -2.655 29.814 32.500 -0.051 0.000 1.227 211 K HN 0.766 nan 8.250 nan 0.000 0.453 212 K N -0.635 119.748 120.400 -0.028 0.000 2.155 212 K HA 0.487 4.808 4.320 0.001 0.000 0.203 212 K C 2.137 178.725 176.600 -0.021 0.000 1.052 212 K CA 1.930 58.202 56.287 -0.025 0.000 0.948 212 K CB -0.282 32.202 32.500 -0.028 0.000 0.728 212 K HN 2.499 nan 8.250 nan 0.000 0.448 213 G N 0.151 108.948 108.800 -0.005 0.000 2.351 213 G HA2 0.366 4.326 3.960 0.001 0.000 0.472 213 G HA3 0.366 4.326 3.960 0.001 0.000 0.472 213 G C -0.987 173.915 174.900 0.003 0.000 1.570 213 G CA -0.216 44.860 45.100 -0.040 0.000 0.921 213 G HN 1.174 nan 8.290 nan 0.000 0.674 214 H N -1.235 117.781 119.070 -0.091 0.000 3.017 214 H HA 0.895 5.452 4.556 0.001 0.000 0.346 214 H C -0.481 174.769 175.328 -0.131 0.000 1.286 214 H CA -0.244 55.743 56.048 -0.102 0.000 1.120 214 H CB 1.573 31.267 29.762 -0.113 0.000 1.860 214 H HN 1.017 nan 8.280 nan 0.000 0.542 215 S N -0.626 115.073 115.700 -0.001 0.000 4.205 215 S HA 0.324 4.794 4.470 0.001 0.000 0.268 215 S C 0.377 174.902 174.600 -0.125 0.000 1.082 215 S CA -0.557 57.552 58.200 -0.152 0.000 1.431 215 S CB 0.047 63.191 63.200 -0.092 0.000 1.370 215 S HN 0.399 nan 8.310 nan 0.000 0.740 216 F N 2.674 122.559 119.950 -0.109 0.000 2.365 216 F HA 0.064 4.592 4.527 0.001 0.000 0.300 216 F C 2.308 178.049 175.800 -0.098 0.000 1.090 216 F CA 1.194 59.044 58.000 -0.251 0.000 1.408 216 F CB -0.032 38.701 39.000 -0.444 0.000 1.060 216 F HN 0.526 nan 8.300 nan 0.000 0.534 217 E N 0.951 121.249 120.200 0.164 0.000 2.511 217 E HA -0.061 4.289 4.350 0.001 0.000 0.196 217 E C 1.986 178.701 176.600 0.193 0.000 1.066 217 E CA 1.085 57.594 56.400 0.181 0.000 0.871 217 E CB -1.075 28.715 29.700 0.150 0.000 0.863 217 E HN 0.439 nan 8.360 nan 0.000 0.520 218 V N -0.944 119.056 119.914 0.144 0.000 2.667 218 V HA -0.150 3.971 4.120 0.001 0.000 0.252 218 V C 1.486 177.708 176.094 0.213 0.000 1.065 218 V CA 1.644 64.012 62.300 0.113 0.000 1.083 218 V CB -0.328 31.470 31.823 -0.041 0.000 0.692 218 V HN -0.126 nan 8.190 nan 0.000 0.468 219 D N 0.818 121.367 120.400 0.248 0.000 2.183 219 D HA -0.020 4.620 4.640 0.001 0.000 0.203 219 D C 2.161 178.608 176.300 0.244 0.000 0.969 219 D CA 1.262 55.424 54.000 0.270 0.000 0.842 219 D CB -0.063 40.981 40.800 0.407 0.000 0.957 219 D HN 0.426 nan 8.370 nan 0.000 0.484 220 I N 0.250 120.985 120.570 0.274 0.000 2.252 220 I HA -0.201 3.970 4.170 0.001 0.000 0.245 220 I C 2.398 178.643 176.117 0.213 0.000 1.102 220 I CA 0.687 62.118 61.300 0.220 0.000 1.385 220 I CB -1.192 36.938 38.000 0.216 0.000 1.064 220 I HN 0.273 nan 8.210 nan 0.000 0.414 221 W N 2.495 123.843 121.300 0.081 0.000 2.333 221 W HA -0.228 4.432 4.660 0.000 0.000 0.316 221 W C 2.525 179.083 176.519 0.064 0.000 1.215 221 W CA 1.961 59.340 57.345 0.057 0.000 1.278 221 W CB -0.457 29.024 29.460 0.034 0.000 1.154 221 W HN 0.091 nan 8.180 nan 0.000 0.486 222 S N 1.519 117.427 115.700 0.347 0.000 2.383 222 S HA -0.208 4.263 4.470 0.001 0.000 0.229 222 S C 1.974 176.651 174.600 0.127 0.000 1.030 222 S CA 1.671 60.032 58.200 0.269 0.000 1.002 222 S CB -0.733 62.612 63.200 0.241 0.000 0.829 222 S HN 0.271 nan 8.310 nan 0.000 0.467 223 L N 0.898 122.168 121.223 0.078 0.000 2.083 223 L HA -0.091 4.249 4.340 0.001 0.000 0.209 223 L C 2.687 179.554 176.870 -0.005 0.000 1.083 223 L CA 1.176 56.038 54.840 0.037 0.000 0.752 223 L CB -0.891 41.199 42.059 0.051 0.000 0.899 223 L HN 0.432 nan 8.230 nan 0.000 0.433 224 G N -1.240 107.514 108.800 -0.077 0.000 2.408 224 G HA2 -0.216 3.745 3.960 0.001 0.000 0.217 224 G HA3 -0.216 3.745 3.960 0.001 0.000 0.217 224 G C 1.587 176.353 174.900 -0.223 0.000 1.150 224 G CA 0.815 45.806 45.100 -0.182 0.000 0.776 224 G HN 0.406 nan 8.290 nan 0.000 0.542 225 C N 0.322 119.476 119.300 -0.244 0.000 2.446 225 C HA 0.085 4.545 4.460 0.001 0.000 0.277 225 C C 2.808 177.794 174.990 -0.006 0.000 1.275 225 C CA 0.305 59.200 59.018 -0.206 0.000 1.727 225 C CB -0.944 26.688 27.740 -0.180 0.000 2.010 225 C HN 0.471 nan 8.230 nan 0.000 0.486 226 I N 0.485 121.117 120.570 0.105 0.000 2.179 226 I HA -0.211 3.960 4.170 0.001 0.000 0.242 226 I C 2.503 178.644 176.117 0.041 0.000 1.088 226 I CA 1.298 62.660 61.300 0.103 0.000 1.357 226 I CB -0.529 37.499 38.000 0.046 0.000 1.051 226 I HN 0.256 nan 8.210 nan 0.000 0.409 227 L N 0.109 121.341 121.223 0.015 0.000 2.046 227 L HA -0.273 4.068 4.340 0.001 0.000 0.208 227 L C 2.466 179.318 176.870 -0.030 0.000 1.077 227 L CA 1.877 56.705 54.840 -0.019 0.000 0.747 227 L CB -0.972 41.029 42.059 -0.098 0.000 0.896 227 L HN 0.239 nan 8.230 nan 0.000 0.432 228 Y N 0.148 120.352 120.300 -0.160 0.000 2.097 228 Y HA -0.331 4.220 4.550 0.001 0.000 0.282 228 Y C 2.430 178.263 175.900 -0.113 0.000 1.152 228 Y CA 2.671 60.672 58.100 -0.165 0.000 1.136 228 Y CB -0.529 37.782 38.460 -0.247 0.000 0.975 228 Y HN 0.252 nan 8.280 nan 0.000 0.498 229 T N 1.178 115.823 114.554 0.151 0.000 2.759 229 T HA -0.208 4.142 4.350 0.001 0.000 0.269 229 T C 1.939 176.654 174.700 0.025 0.000 1.042 229 T CA 1.715 63.848 62.100 0.056 0.000 1.140 229 T CB -0.511 68.300 68.868 -0.095 0.000 0.864 229 T HN 0.312 nan 8.240 nan 0.000 0.455 230 L N -0.002 121.233 121.223 0.020 0.000 2.056 230 L HA 0.028 4.369 4.340 0.001 0.000 0.207 230 L C 2.386 179.291 176.870 0.059 0.000 1.078 230 L CA 1.140 56.022 54.840 0.070 0.000 0.749 230 L CB -0.389 41.726 42.059 0.093 0.000 0.901 230 L HN 0.238 nan 8.230 nan 0.000 0.433 231 L N -1.559 119.654 121.223 -0.016 0.000 2.270 231 L HA -0.059 4.281 4.340 0.001 0.000 0.210 231 L C 2.028 178.835 176.870 -0.104 0.000 1.104 231 L CA 0.240 55.049 54.840 -0.052 0.000 0.804 231 L CB 0.119 42.118 42.059 -0.100 0.000 0.937 231 L HN 0.050 nan 8.230 nan 0.000 0.450 232 V N -1.401 118.410 119.914 -0.171 0.000 2.922 232 V HA 0.293 4.413 4.120 0.001 0.000 0.242 232 V C 1.569 177.642 176.094 -0.036 0.000 1.094 232 V CA 1.038 63.222 62.300 -0.194 0.000 1.106 232 V CB 0.458 31.979 31.823 -0.503 0.000 0.799 232 V HN 0.539 nan 8.190 nan 0.000 0.474 233 G N 1.244 110.081 108.800 0.062 0.000 2.184 233 G HA2 -0.164 3.796 3.960 0.001 0.000 0.206 233 G HA3 -0.164 3.796 3.960 0.001 0.000 0.206 233 G C 0.170 175.240 174.900 0.284 0.000 0.995 233 G CA 0.382 45.577 45.100 0.160 0.000 0.651 233 G HN 0.907 nan 8.290 nan 0.000 0.511 234 K N -1.401 119.133 120.400 0.222 0.000 2.546 234 K HA 0.757 5.077 4.320 0.001 0.000 0.264 234 K C -3.469 173.221 176.600 0.149 0.000 0.937 234 K CA -1.423 54.978 56.287 0.191 0.000 0.833 234 K CB 1.398 33.976 32.500 0.130 0.000 1.378 234 K HN 0.098 nan 8.250 nan 0.000 0.432 235 P HA 0.104 nan 4.420 nan 0.000 0.265 235 P C -1.774 175.354 177.300 -0.286 0.000 1.187 235 P CA -1.114 61.884 63.100 -0.170 0.000 0.766 235 P CB 0.185 31.740 31.700 -0.242 0.000 0.820 236 P HA -0.085 nan 4.420 nan 0.000 0.221 236 P C 0.313 177.047 177.300 -0.943 0.000 1.150 236 P CA 1.624 63.920 63.100 -1.340 0.000 0.800 236 P CB -0.029 30.478 31.700 -1.988 0.000 0.787 237 F N -0.662 119.107 119.950 -0.302 0.000 2.708 237 F HA 0.304 4.832 4.527 0.001 0.000 0.300 237 F C 0.870 176.589 175.800 -0.136 0.000 1.118 237 F CA -0.919 56.986 58.000 -0.158 0.000 1.307 237 F CB -0.444 38.493 39.000 -0.104 0.000 0.986 237 F HN -0.177 nan 8.300 nan 0.000 0.522 238 E N 1.598 121.774 120.200 -0.041 0.000 2.480 238 E HA 0.242 4.592 4.350 0.001 0.000 0.258 238 E C -0.344 176.247 176.600 -0.015 0.000 0.984 238 E CA 0.661 57.041 56.400 -0.034 0.000 0.930 238 E CB 0.431 30.110 29.700 -0.035 0.000 0.936 238 E HN 0.152 nan 8.360 nan 0.000 0.466 239 T N 2.891 117.432 114.554 -0.023 0.000 2.868 239 T HA 0.195 4.545 4.350 0.001 0.000 0.306 239 T C 0.644 175.327 174.700 -0.028 0.000 1.224 239 T CA -0.627 61.461 62.100 -0.019 0.000 1.012 239 T CB 1.576 70.433 68.868 -0.019 0.000 1.221 239 T HN 0.280 nan 8.240 nan 0.000 0.499 240 S N 0.194 115.883 115.700 -0.019 0.000 2.447 240 S HA -0.003 4.468 4.470 0.001 0.000 0.233 240 S C 0.974 175.557 174.600 -0.027 0.000 1.006 240 S CA 0.259 58.448 58.200 -0.018 0.000 0.957 240 S CB -0.082 63.112 63.200 -0.009 0.000 0.773 240 S HN 0.786 nan 8.310 nan 0.000 0.507 241 C N 1.620 120.899 119.300 -0.035 0.000 2.329 241 C HA 0.557 5.018 4.460 0.001 0.000 0.329 241 C C 1.524 176.457 174.990 -0.094 0.000 1.275 241 C CA -1.057 57.934 59.018 -0.045 0.000 1.726 241 C CB 0.139 27.863 27.740 -0.027 0.000 2.291 241 C HN 0.465 nan 8.230 nan 0.000 0.514 242 L N 4.775 125.928 121.223 -0.116 0.000 2.093 242 L HA 0.009 4.349 4.340 0.001 0.000 0.208 242 L C 2.532 179.216 176.870 -0.309 0.000 1.085 242 L CA 1.842 56.533 54.840 -0.247 0.000 0.755 242 L CB -0.666 41.297 42.059 -0.161 0.000 0.904 242 L HN 0.859 nan 8.230 nan 0.000 0.435 243 K N -0.533 119.818 120.400 -0.082 0.000 2.097 243 K HA -0.256 4.064 4.320 0.001 0.000 0.206 243 K C 2.070 178.678 176.600 0.012 0.000 1.049 243 K CA 1.667 57.976 56.287 0.036 0.000 0.933 243 K CB 0.030 32.561 32.500 0.052 0.000 0.717 243 K HN 0.384 nan 8.250 nan 0.000 0.442 244 E N 0.219 120.401 120.200 -0.029 0.000 2.047 244 E HA -0.120 4.230 4.350 0.001 0.000 0.191 244 E C 1.665 178.253 176.600 -0.021 0.000 0.987 244 E CA 2.095 58.489 56.400 -0.010 0.000 0.799 244 E CB -0.371 29.324 29.700 -0.008 0.000 0.752 244 E HN 0.182 nan 8.360 nan 0.000 0.449 245 T N -0.099 114.392 114.554 -0.105 0.000 2.665 245 T HA -0.207 4.143 4.350 0.001 0.000 0.268 245 T C 1.485 176.125 174.700 -0.100 0.000 1.035 245 T CA 1.835 63.861 62.100 -0.122 0.000 1.151 245 T CB -0.625 68.091 68.868 -0.253 0.000 0.862 245 T HN 0.345 nan 8.240 nan 0.000 0.438 246 Y N 0.554 120.829 120.300 -0.042 0.000 2.224 246 Y HA -0.045 4.506 4.550 0.001 0.000 0.289 246 Y C 2.351 178.200 175.900 -0.086 0.000 1.146 246 Y CA 0.403 58.453 58.100 -0.084 0.000 1.182 246 Y CB -0.377 38.043 38.460 -0.066 0.000 0.983 246 Y HN 0.177 nan 8.280 nan 0.000 0.524 247 I N -0.320 120.313 120.570 0.105 0.000 2.252 247 I HA -0.287 3.883 4.170 0.001 0.000 0.245 247 I C 2.383 178.529 176.117 0.048 0.000 1.102 247 I CA 1.001 62.336 61.300 0.058 0.000 1.385 247 I CB -0.328 37.703 38.000 0.052 0.000 1.064 247 I HN 0.172 nan 8.210 nan 0.000 0.414 248 R N 0.740 121.285 120.500 0.074 0.000 2.083 248 R HA -0.162 4.178 4.340 0.001 0.000 0.237 248 R C 2.251 178.597 176.300 0.078 0.000 1.137 248 R CA 1.617 57.817 56.100 0.167 0.000 0.951 248 R CB -0.767 29.722 30.300 0.316 0.000 0.851 248 R HN 0.403 nan 8.270 nan 0.000 0.434 249 I N 1.597 122.029 120.570 -0.231 0.000 2.163 249 I HA -0.305 3.865 4.170 0.001 0.000 0.240 249 I C 2.554 178.529 176.117 -0.238 0.000 1.081 249 I CA 1.591 62.562 61.300 -0.547 0.000 1.353 249 I CB -0.361 37.311 38.000 -0.547 0.000 1.054 249 I HN 0.201 nan 8.210 nan 0.000 0.407 250 K N 1.015 121.327 120.400 -0.146 0.000 2.211 250 K HA -0.145 4.175 4.320 0.001 0.000 0.203 250 K C 1.735 178.313 176.600 -0.036 0.000 1.050 250 K CA 1.340 57.560 56.287 -0.110 0.000 0.945 250 K CB -0.168 32.279 32.500 -0.087 0.000 0.732 250 K HN 0.076 nan 8.250 nan 0.000 0.451 251 K N 1.144 121.553 120.400 0.015 0.000 2.404 251 K HA 0.081 4.402 4.320 0.001 0.000 0.194 251 K C -0.128 176.545 176.600 0.120 0.000 1.023 251 K CA 0.056 56.377 56.287 0.056 0.000 1.094 251 K CB 0.020 32.556 32.500 0.060 0.000 0.841 251 K HN 0.305 nan 8.250 nan 0.000 0.523 252 N N 1.839 120.651 118.700 0.187 0.000 2.738 252 N HA -0.195 4.545 4.740 0.001 0.000 0.249 252 N C -1.450 174.339 175.510 0.466 0.000 1.047 252 N CA 0.402 53.689 53.050 0.394 0.000 0.707 252 N CB -0.545 38.123 38.487 0.302 0.000 0.937 252 N HN 0.366 nan 8.380 nan 0.000 0.545 253 E N 1.179 121.671 120.200 0.487 0.000 2.014 253 E HA 0.225 4.576 4.350 0.001 0.000 0.275 253 E C -0.653 176.142 176.600 0.325 0.000 0.997 253 E CA -0.343 56.241 56.400 0.307 0.000 0.804 253 E CB 0.406 30.217 29.700 0.185 0.000 1.090 253 E HN 0.429 nan 8.360 nan 0.000 0.401 254 Y N -0.719 119.548 120.300 -0.054 0.000 2.670 254 Y HA 0.592 5.142 4.550 0.001 0.000 0.334 254 Y C -1.180 174.616 175.900 -0.173 0.000 1.185 254 Y CA -1.330 56.577 58.100 -0.321 0.000 1.053 254 Y CB 1.100 39.063 38.460 -0.828 0.000 1.298 254 Y HN 0.161 nan 8.280 nan 0.000 0.459 255 S N 0.572 116.162 115.700 -0.183 0.000 2.614 255 S HA 0.654 5.125 4.470 0.001 0.000 0.275 255 S C -1.691 172.982 174.600 0.122 0.000 1.161 255 S CA -0.822 57.274 58.200 -0.174 0.000 0.969 255 S CB 1.134 64.254 63.200 -0.134 0.000 1.059 255 S HN 0.818 nan 8.310 nan 0.000 0.482 256 V N 3.619 123.611 119.914 0.130 0.000 2.455 256 V HA 0.350 4.471 4.120 0.001 0.000 0.273 256 V C -1.975 174.109 176.094 -0.017 0.000 1.045 256 V CA -1.321 61.062 62.300 0.139 0.000 0.976 256 V CB 0.129 32.019 31.823 0.111 0.000 0.993 256 V HN 0.778 nan 8.190 nan 0.000 0.475 257 P HA 0.076 nan 4.420 nan 0.000 0.266 257 P C 0.901 178.117 177.300 -0.140 0.000 1.193 257 P CA -0.255 62.789 63.100 -0.094 0.000 0.770 257 P CB 0.384 32.053 31.700 -0.052 0.000 0.836 258 R N 1.793 122.148 120.500 -0.241 0.000 2.241 258 R HA -0.152 4.188 4.340 0.001 0.000 0.224 258 R C 0.872 177.045 176.300 -0.212 0.000 1.101 258 R CA 1.452 57.407 56.100 -0.241 0.000 0.995 258 R CB -0.842 29.289 30.300 -0.282 0.000 0.870 258 R HN 0.596 nan 8.270 nan 0.000 0.463 259 H N 0.256 119.300 119.070 -0.043 0.000 2.529 259 H HA 0.150 4.707 4.556 0.001 0.000 0.277 259 H C 0.334 175.636 175.328 -0.044 0.000 0.999 259 H CA -0.277 55.748 56.048 -0.039 0.000 1.256 259 H CB 0.257 29.995 29.762 -0.040 0.000 1.402 259 H HN 0.047 nan 8.280 nan 0.000 0.566 260 I N 2.009 122.595 120.570 0.027 0.000 2.588 260 I HA -0.091 4.079 4.170 0.001 0.000 0.283 260 I C 0.746 176.860 176.117 -0.005 0.000 1.119 260 I CA -0.492 60.800 61.300 -0.014 0.000 1.419 260 I CB 0.015 37.964 38.000 -0.084 0.000 1.394 260 I HN 0.272 nan 8.210 nan 0.000 0.562 261 N N 9.468 128.175 118.700 0.012 0.000 2.301 261 N HA -0.037 4.703 4.740 0.001 0.000 0.267 261 N C -1.507 174.009 175.510 0.010 0.000 1.304 261 N CA -0.989 52.076 53.050 0.025 0.000 0.851 261 N CB 0.668 39.191 38.487 0.059 0.000 1.070 261 N HN 0.301 nan 8.380 nan 0.000 0.483 262 P HA -0.226 nan 4.420 nan 0.000 0.218 262 P C 1.300 178.606 177.300 0.011 0.000 1.152 262 P CA 1.090 64.192 63.100 0.004 0.000 0.857 262 P CB 0.195 31.900 31.700 0.009 0.000 0.787 263 V N 0.413 120.347 119.914 0.033 0.000 2.307 263 V HA -0.218 3.902 4.120 0.001 0.000 0.245 263 V C 2.751 178.856 176.094 0.019 0.000 1.045 263 V CA 2.265 64.598 62.300 0.055 0.000 1.024 263 V CB -1.784 30.099 31.823 0.100 0.000 0.651 263 V HN 0.123 nan 8.190 nan 0.000 0.449 264 A N 0.920 123.735 122.820 -0.008 0.000 1.898 264 A HA -0.190 4.130 4.320 0.001 0.000 0.216 264 A C 2.552 180.007 177.584 -0.214 0.000 1.181 264 A CA 2.223 54.109 52.037 -0.251 0.000 0.620 264 A CB -0.769 18.095 19.000 -0.226 0.000 0.819 264 A HN 0.677 nan 8.150 nan 0.000 0.442 265 S N 0.254 115.893 115.700 -0.103 0.000 2.383 265 S HA 0.044 4.515 4.470 0.001 0.000 0.227 265 S C 2.101 176.689 174.600 -0.021 0.000 1.026 265 S CA 1.271 59.437 58.200 -0.057 0.000 0.981 265 S CB -0.696 62.483 63.200 -0.035 0.000 0.818 265 S HN 0.877 nan 8.310 nan 0.000 0.472 266 A N 1.956 124.767 122.820 -0.015 0.000 1.908 266 A HA 0.041 4.361 4.320 0.001 0.000 0.218 266 A C 2.248 179.838 177.584 0.011 0.000 1.181 266 A CA 1.661 53.706 52.037 0.013 0.000 0.627 266 A CB -0.922 18.091 19.000 0.023 0.000 0.818 266 A HN 0.524 nan 8.150 nan 0.000 0.445 267 L N -0.096 121.105 121.223 -0.037 0.000 2.056 267 L HA -0.066 4.274 4.340 0.001 0.000 0.207 267 L C 2.217 179.053 176.870 -0.056 0.000 1.078 267 L CA 1.634 56.445 54.840 -0.048 0.000 0.749 267 L CB -0.469 41.510 42.059 -0.133 0.000 0.901 267 L HN 0.434 nan 8.230 nan 0.000 0.433 268 I N -0.696 119.816 120.570 -0.096 0.000 2.163 268 I HA -0.320 3.850 4.170 0.001 0.000 0.243 268 I C 2.612 178.718 176.117 -0.019 0.000 1.085 268 I CA 1.297 62.549 61.300 -0.079 0.000 1.347 268 I CB -0.365 37.605 38.000 -0.049 0.000 1.044 268 I HN 0.234 nan 8.210 nan 0.000 0.408 269 R N 0.310 120.856 120.500 0.076 0.000 2.105 269 R HA -0.135 4.205 4.340 0.001 0.000 0.239 269 R C 2.434 178.838 176.300 0.173 0.000 1.135 269 R CA 1.185 57.388 56.100 0.171 0.000 0.967 269 R CB -0.272 30.118 30.300 0.151 0.000 0.861 269 R HN 0.411 nan 8.270 nan 0.000 0.442 270 R N 0.041 120.624 120.500 0.138 0.000 2.073 270 R HA 0.020 4.360 4.340 0.001 0.000 0.229 270 R C 2.266 178.661 176.300 0.160 0.000 1.120 270 R CA 1.234 57.440 56.100 0.176 0.000 0.967 270 R CB -0.149 30.218 30.300 0.112 0.000 0.862 270 R HN 0.204 nan 8.270 nan 0.000 0.436 271 M N 0.487 120.131 119.600 0.073 0.000 2.229 271 M HA -0.079 4.401 4.480 0.001 0.000 0.264 271 M C 1.158 177.466 176.300 0.013 0.000 1.063 271 M CA 1.277 56.606 55.300 0.049 0.000 1.114 271 M CB 0.100 32.689 32.600 -0.017 0.000 1.387 271 M HN 0.030 nan 8.290 nan 0.000 0.420 272 L N -0.345 120.806 121.223 -0.121 0.000 3.001 272 L HA 0.174 4.515 4.340 0.001 0.000 0.234 272 L C -0.104 176.860 176.870 0.157 0.000 1.321 272 L CA -0.460 54.152 54.840 -0.380 0.000 1.138 272 L CB -0.843 40.669 42.059 -0.911 0.000 1.503 272 L HN 0.154 nan 8.230 nan 0.000 0.487 273 H N -0.467 118.768 119.070 0.276 0.000 2.582 273 H HA 0.247 4.804 4.556 0.000 0.000 0.345 273 H C 1.155 176.709 175.328 0.377 0.000 1.104 273 H CA 0.415 56.642 56.048 0.298 0.000 1.390 273 H CB 1.724 31.602 29.762 0.194 0.000 1.461 273 H HN 0.302 nan 8.280 nan 0.000 0.551 274 A N 3.303 126.260 122.820 0.228 0.000 1.902 274 A HA -0.133 4.187 4.320 0.001 0.000 0.217 274 A C 0.970 178.687 177.584 0.222 0.000 1.181 274 A CA 1.484 53.642 52.037 0.202 0.000 0.623 274 A CB -0.207 18.850 19.000 0.095 0.000 0.818 274 A HN 0.775 nan 8.150 nan 0.000 0.443 275 D N -0.772 119.871 120.400 0.405 0.000 2.325 275 D HA 0.283 4.923 4.640 0.001 0.000 0.251 275 D C -1.848 174.569 176.300 0.196 0.000 1.196 275 D CA -2.159 51.992 54.000 0.252 0.000 0.866 275 D CB 1.244 42.175 40.800 0.217 0.000 1.101 275 D HN -0.004 nan 8.370 nan 0.000 0.476 276 P HA -0.121 nan 4.420 nan 0.000 0.218 276 P C 1.156 178.505 177.300 0.082 0.000 1.148 276 P CA 1.393 64.557 63.100 0.108 0.000 0.822 276 P CB 0.087 31.826 31.700 0.065 0.000 0.784 277 T N -4.089 110.494 114.554 0.049 0.000 3.085 277 T HA 0.051 4.402 4.350 0.001 0.000 0.263 277 T C 1.465 176.154 174.700 -0.018 0.000 1.127 277 T CA 0.575 62.688 62.100 0.022 0.000 1.103 277 T CB -0.883 67.994 68.868 0.016 0.000 0.921 277 T HN 0.062 nan 8.240 nan 0.000 0.510 278 L N -0.354 120.826 121.223 -0.072 0.000 2.607 278 L HA 0.342 4.682 4.340 0.001 0.000 0.228 278 L C 1.144 177.927 176.870 -0.145 0.000 1.123 278 L CA -0.376 54.337 54.840 -0.212 0.000 0.890 278 L CB 0.057 41.767 42.059 -0.582 0.000 1.103 278 L HN 0.036 nan 8.230 nan 0.000 0.468 279 R N 0.804 121.307 120.500 0.005 0.000 2.490 279 R HA 0.220 4.560 4.340 0.001 0.000 0.280 279 R C -2.167 174.173 176.300 0.067 0.000 1.077 279 R CA -1.742 54.410 56.100 0.088 0.000 1.065 279 R CB 0.010 30.410 30.300 0.167 0.000 1.003 279 R HN -0.155 nan 8.270 nan 0.000 0.470 280 P HA -0.039 nan 4.420 nan 0.000 0.269 280 P C -0.438 176.910 177.300 0.080 0.000 1.209 280 P CA -0.094 63.047 63.100 0.070 0.000 0.776 280 P CB 0.730 32.479 31.700 0.081 0.000 0.876 281 S N 0.626 116.363 115.700 0.062 0.000 2.624 281 S HA 0.100 4.571 4.470 0.001 0.000 0.263 281 S C 1.353 175.995 174.600 0.071 0.000 1.287 281 S CA -0.562 57.677 58.200 0.064 0.000 0.990 281 S CB 0.050 63.268 63.200 0.030 0.000 0.950 281 S HN 0.197 nan 8.310 nan 0.000 0.561 282 V N 1.233 121.198 119.914 0.086 0.000 2.343 282 V HA -0.126 3.994 4.120 0.001 0.000 0.247 282 V C 2.970 179.068 176.094 0.007 0.000 1.051 282 V CA 2.047 64.379 62.300 0.054 0.000 1.036 282 V CB -2.066 29.792 31.823 0.059 0.000 0.654 282 V HN 1.001 nan 8.190 nan 0.000 0.451 283 A N -0.125 122.698 122.820 0.006 0.000 1.933 283 A HA -0.224 4.097 4.320 0.001 0.000 0.218 283 A C 2.200 179.783 177.584 -0.002 0.000 1.175 283 A CA 1.822 53.853 52.037 -0.009 0.000 0.628 283 A CB -0.467 18.528 19.000 -0.008 0.000 0.814 283 A HN 0.615 nan 8.150 nan 0.000 0.444 284 E N -0.346 119.865 120.200 0.018 0.000 2.208 284 E HA -0.041 4.310 4.350 0.001 0.000 0.193 284 E C 1.828 178.462 176.600 0.057 0.000 0.988 284 E CA 0.520 56.942 56.400 0.036 0.000 0.828 284 E CB -0.175 29.551 29.700 0.043 0.000 0.763 284 E HN 0.629 nan 8.360 nan 0.000 0.478 285 L N 0.376 121.628 121.223 0.048 0.000 2.027 285 L HA -0.187 4.153 4.340 0.001 0.000 0.206 285 L C 2.123 178.990 176.870 -0.005 0.000 1.074 285 L CA 0.532 55.420 54.840 0.079 0.000 0.745 285 L CB -0.272 41.820 42.059 0.055 0.000 0.898 285 L HN 0.230 nan 8.230 nan 0.000 0.433 286 L N -0.176 120.957 121.223 -0.151 0.000 2.131 286 L HA -0.143 4.197 4.340 0.001 0.000 0.210 286 L C 2.335 179.141 176.870 -0.106 0.000 1.092 286 L CA 2.171 56.831 54.840 -0.299 0.000 0.759 286 L CB -1.706 40.220 42.059 -0.221 0.000 0.903 286 L HN 0.446 nan 8.230 nan 0.000 0.435 287 T N -3.916 110.642 114.554 0.006 0.000 3.244 287 T HA 0.074 4.424 4.350 0.001 0.000 0.254 287 T C 0.585 175.360 174.700 0.126 0.000 1.024 287 T CA -0.506 61.628 62.100 0.057 0.000 0.920 287 T CB -0.091 68.797 68.868 0.033 0.000 1.042 287 T HN 0.155 nan 8.240 nan 0.000 0.572 288 D N 1.377 121.916 120.400 0.231 0.000 2.344 288 D HA 0.056 4.696 4.640 0.001 0.000 0.244 288 D C 0.954 177.401 176.300 0.245 0.000 1.134 288 D CA -0.205 53.955 54.000 0.267 0.000 0.930 288 D CB 1.348 42.377 40.800 0.380 0.000 1.175 288 D HN 0.324 nan 8.370 nan 0.000 0.437 289 E N 2.025 122.328 120.200 0.171 0.000 2.160 289 E HA -0.232 4.118 4.350 0.001 0.000 0.195 289 E C 1.725 178.390 176.600 0.109 0.000 0.991 289 E CA 0.840 57.312 56.400 0.120 0.000 0.810 289 E CB -0.130 29.626 29.700 0.094 0.000 0.742 289 E HN 0.536 nan 8.360 nan 0.000 0.466 290 F N -0.120 119.802 119.950 -0.047 0.000 2.202 290 F HA -0.172 4.356 4.527 0.000 0.000 0.301 290 F C 1.242 176.847 175.800 -0.324 0.000 1.082 290 F CA 1.362 59.225 58.000 -0.229 0.000 1.313 290 F CB -0.125 38.645 39.000 -0.383 0.000 1.024 290 F HN 0.020 nan 8.300 nan 0.000 0.495 291 F N -0.547 119.348 119.950 -0.092 0.000 2.776 291 F HA 0.097 4.624 4.527 0.001 0.000 0.300 291 F C 2.206 177.924 175.800 -0.137 0.000 1.116 291 F CA 0.942 58.828 58.000 -0.190 0.000 1.375 291 F CB -0.505 38.463 39.000 -0.052 0.000 1.109 291 F HN 0.039 nan 8.300 nan 0.000 0.585 292 T N -4.591 109.996 114.554 0.056 0.000 2.985 292 T HA 0.089 4.439 4.350 0.001 0.000 0.254 292 T C 1.805 176.505 174.700 -0.001 0.000 1.021 292 T CA 0.601 62.721 62.100 0.035 0.000 0.957 292 T CB -0.307 68.597 68.868 0.060 0.000 1.047 292 T HN 0.146 nan 8.240 nan 0.000 0.511 293 S N 1.671 117.352 115.700 -0.031 0.000 2.310 293 S HA 0.464 4.934 4.470 0.001 0.000 0.205 293 S C 1.561 176.142 174.600 -0.032 0.000 1.020 293 S CA 0.291 58.478 58.200 -0.022 0.000 0.939 293 S CB -1.193 62.000 63.200 -0.012 0.000 0.919 293 S HN 0.650 nan 8.310 nan 0.000 0.501 294 G N 0.264 109.019 108.800 -0.075 0.000 2.553 294 G HA2 0.382 4.342 3.960 0.001 0.000 0.278 294 G HA3 0.382 4.342 3.960 0.001 0.000 0.278 294 G C -0.848 174.046 174.900 -0.011 0.000 1.349 294 G CA -0.713 44.363 45.100 -0.039 0.000 1.037 294 G HN 0.475 nan 8.290 nan 0.000 0.508 295 Y N 0.576 120.822 120.300 -0.091 0.000 2.496 295 Y HA 0.409 4.960 4.550 0.001 0.000 0.334 295 Y C 0.286 176.133 175.900 -0.089 0.000 1.080 295 Y CA -0.648 57.408 58.100 -0.073 0.000 1.355 295 Y CB 0.343 38.768 38.460 -0.058 0.000 1.193 295 Y HN 0.478 nan 8.280 nan 0.000 0.523 296 A N 9.645 132.096 122.820 -0.614 0.000 2.431 296 A HA 0.479 4.799 4.320 0.001 0.000 0.318 296 A C -2.681 174.497 177.584 -0.677 0.000 1.330 296 A CA -1.621 50.099 52.037 -0.528 0.000 0.804 296 A CB -0.198 18.660 19.000 -0.237 0.000 1.135 296 A HN 0.627 nan 8.150 nan 0.000 0.483 297 P HA 0.209 nan 4.420 nan 0.000 0.271 297 P C 0.557 177.781 177.300 -0.127 0.000 1.216 297 P CA -0.197 62.611 63.100 -0.486 0.000 0.776 297 P CB 0.879 32.374 31.700 -0.342 0.000 0.881 298 M N 0.695 120.266 119.600 -0.048 0.000 2.388 298 M HA 0.034 4.514 4.480 0.001 0.000 0.265 298 M C 0.769 177.154 176.300 0.142 0.000 1.088 298 M CA 1.339 56.681 55.300 0.070 0.000 1.134 298 M CB -0.016 32.605 32.600 0.035 0.000 1.384 298 M HN 0.238 nan 8.290 nan 0.000 0.447 299 R N 0.161 120.652 120.500 -0.017 0.000 2.750 299 R HA 0.681 5.021 4.340 0.001 0.000 0.281 299 R C -1.538 174.551 176.300 -0.351 0.000 0.972 299 R CA -0.235 55.799 56.100 -0.110 0.000 0.912 299 R CB 1.601 31.879 30.300 -0.037 0.000 1.187 299 R HN 0.072 nan 8.270 nan 0.000 0.464 300 L N 4.304 125.215 121.223 -0.521 0.000 2.362 300 L HA 0.605 4.946 4.340 0.001 0.000 0.275 300 L C -2.004 174.742 176.870 -0.206 0.000 0.998 300 L CA -2.043 52.520 54.840 -0.463 0.000 0.820 300 L CB 2.258 43.847 42.059 -0.784 0.000 1.270 300 L HN 0.462 nan 8.230 nan 0.000 0.415 301 P HA 0.076 nan 4.420 nan 0.000 0.272 301 P C 0.607 177.895 177.300 -0.019 0.000 1.230 301 P CA -0.338 62.733 63.100 -0.049 0.000 0.788 301 P CB 0.663 32.342 31.700 -0.034 0.000 0.949 302 T N -3.228 111.329 114.554 0.005 0.000 3.051 302 T HA -0.115 4.235 4.350 0.001 0.000 0.269 302 T C 1.614 176.331 174.700 0.028 0.000 1.127 302 T CA 1.153 63.270 62.100 0.028 0.000 1.107 302 T CB -1.049 67.836 68.868 0.028 0.000 0.898 302 T HN 0.484 nan 8.240 nan 0.000 0.517 303 S N 0.396 116.105 115.700 0.015 0.000 2.447 303 S HA -0.093 4.377 4.470 0.001 0.000 0.233 303 S C 2.045 176.661 174.600 0.027 0.000 1.006 303 S CA 0.540 58.749 58.200 0.015 0.000 0.957 303 S CB -1.346 61.857 63.200 0.005 0.000 0.773 303 S HN 0.663 nan 8.310 nan 0.000 0.507 304 C N 1.393 120.717 119.300 0.039 0.000 2.422 304 C HA 0.169 4.629 4.460 0.001 0.000 0.286 304 C C 2.425 177.470 174.990 0.092 0.000 1.412 304 C CA 0.236 59.299 59.018 0.075 0.000 1.786 304 C CB -1.770 26.034 27.740 0.107 0.000 1.835 304 C HN 0.612 nan 8.230 nan 0.000 0.533 305 L N 0.917 122.182 121.223 0.070 0.000 2.201 305 L HA -0.101 4.239 4.340 0.001 0.000 0.212 305 L C 2.572 179.458 176.870 0.027 0.000 1.105 305 L CA 2.022 56.891 54.840 0.049 0.000 0.775 305 L CB -0.486 41.596 42.059 0.040 0.000 0.913 305 L HN 0.603 nan 8.230 nan 0.000 0.440 306 T N -4.765 109.803 114.554 0.024 0.000 3.115 306 T HA 0.232 4.583 4.350 0.001 0.000 0.256 306 T C 0.321 175.026 174.700 0.009 0.000 0.970 306 T CA 0.339 62.445 62.100 0.011 0.000 1.010 306 T CB 0.095 68.968 68.868 0.007 0.000 1.151 306 T HN 0.008 nan 8.240 nan 0.000 0.479 307 V N -0.325 119.597 119.914 0.015 0.000 3.001 307 V HA 0.804 4.924 4.120 0.001 0.000 0.314 307 V C -3.172 172.933 176.094 0.019 0.000 1.099 307 V CA -3.090 59.217 62.300 0.011 0.000 0.989 307 V CB 2.038 33.864 31.823 0.004 0.000 1.040 307 V HN 0.030 nan 8.190 nan 0.000 0.434 308 P HA 0.305 nan 4.420 nan 0.000 0.271 308 P C -2.673 174.634 177.300 0.010 0.000 1.218 308 P CA -0.968 62.144 63.100 0.020 0.000 0.780 308 P CB -0.160 31.548 31.700 0.014 0.000 0.901 309 P HA 0.142 nan 4.420 nan 0.000 0.275 309 P C -1.034 176.262 177.300 -0.007 0.000 1.227 309 P CA -0.286 62.813 63.100 -0.003 0.000 0.781 309 P CB 1.215 32.909 31.700 -0.010 0.000 0.906 310 R N 0.000 120.491 120.500 -0.015 0.000 2.786 310 R HA 0.000 4.340 4.340 0.001 0.000 0.208 310 R CA 0.000 56.086 56.100 -0.024 0.000 0.921 310 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 310 R HN 0.000 nan 8.270 nan 0.000 0.535