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 3db8_1_A DATA FIRST_RESID 24 DATA SEQUENCE KEIPDVLVDP RTMKRYMRGR FLGKGGFAKC YEITDMDTKE VFAGKVVPKS DATA SEQUENCE MLLKPHQKEK MSTEIAIHKS LDNPHVVGFH GFFEDDDFVY VVLEICRRRS DATA SEQUENCE LLELHKRRKA VTEPEARYFM RQTIQGVQYL HNNRVIHRDL KLGNLFLNDD DATA SEQUENCE MDVKIGDFGL ATKIXXXXXX XXXXXXXXXX XXXXXXXXXX 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 0.000 176.767 176.600 0.278 0.000 0.988 24 K CA 0.000 56.384 56.287 0.162 0.000 0.838 24 K CB 0.000 32.567 32.500 0.112 0.000 1.064 25 E N 3.561 123.892 120.200 0.218 0.000 2.338 25 E HA 0.240 4.590 4.350 0.000 0.000 0.272 25 E C -0.615 176.108 176.600 0.205 0.000 1.029 25 E CA -0.280 56.218 56.400 0.162 0.000 0.872 25 E CB 0.609 30.364 29.700 0.092 0.000 1.015 25 E HN 0.417 nan 8.360 nan 0.000 0.417 26 I N 7.182 127.713 120.570 -0.063 0.000 2.452 26 I HA 0.160 4.330 4.170 0.000 0.000 0.287 26 I C -1.846 174.211 176.117 -0.100 0.000 1.079 26 I CA -1.921 59.197 61.300 -0.303 0.000 1.387 26 I CB 0.646 38.296 38.000 -0.584 0.000 1.404 26 I HN 0.466 nan 8.210 nan 0.000 0.522 27 P HA -0.020 nan 4.420 nan 0.000 0.264 27 P C -0.175 177.098 177.300 -0.044 0.000 1.183 27 P CA 0.173 63.288 63.100 0.026 0.000 0.763 27 P CB 0.553 32.298 31.700 0.075 0.000 0.807 28 D N 0.713 121.093 120.400 -0.033 0.000 2.144 28 D HA -0.074 4.566 4.640 0.000 0.000 0.199 28 D C 0.327 176.606 176.300 -0.035 0.000 0.984 28 D CA 1.323 55.297 54.000 -0.043 0.000 0.834 28 D CB 0.022 40.810 40.800 -0.021 0.000 0.955 28 D HN 0.098 nan 8.370 nan 0.000 0.465 29 V N 1.029 120.927 119.914 -0.026 0.000 2.555 29 V HA 0.352 4.472 4.120 0.000 0.000 0.302 29 V C -0.419 175.649 176.094 -0.044 0.000 1.038 29 V CA -0.769 61.515 62.300 -0.026 0.000 0.887 29 V CB 2.046 33.851 31.823 -0.031 0.000 0.991 29 V HN 0.009 nan 8.190 nan 0.000 0.434 30 L N 5.772 126.972 121.223 -0.038 0.000 2.294 30 L HA 0.662 5.002 4.340 0.000 0.000 0.283 30 L C -0.423 176.393 176.870 -0.090 0.000 1.015 30 L CA -0.747 54.046 54.840 -0.077 0.000 0.831 30 L CB 1.631 43.618 42.059 -0.121 0.000 1.217 30 L HN 0.551 nan 8.230 nan 0.000 0.420 31 V N -0.792 119.026 119.914 -0.160 0.000 2.581 31 V HA 0.658 4.778 4.120 0.000 0.000 0.303 31 V C -0.661 175.165 176.094 -0.447 0.000 1.041 31 V CA -0.690 61.429 62.300 -0.302 0.000 0.907 31 V CB 1.928 33.627 31.823 -0.207 0.000 0.994 31 V HN 0.720 nan 8.190 nan 0.000 0.442 32 D N 2.515 122.490 120.400 -0.709 0.000 2.252 32 D HA 0.503 5.143 4.640 0.000 0.000 0.245 32 D C -2.424 173.658 176.300 -0.364 0.000 1.009 32 D CA -2.247 51.296 54.000 -0.762 0.000 0.870 32 D CB 2.198 42.147 40.800 -1.417 0.000 1.251 32 D HN 0.248 nan 8.370 nan 0.000 0.460 33 P HA -0.116 nan 4.420 nan 0.000 0.217 33 P C 1.502 178.722 177.300 -0.133 0.000 1.150 33 P CA 2.499 65.522 63.100 -0.128 0.000 0.832 33 P CB 0.124 31.786 31.700 -0.065 0.000 0.787 34 R N 0.100 120.512 120.500 -0.147 0.000 2.104 34 R HA -0.093 4.247 4.340 0.000 0.000 0.219 34 R C 2.415 178.640 176.300 -0.125 0.000 1.150 34 R CA 2.536 58.567 56.100 -0.114 0.000 0.900 34 R CB -2.695 27.548 30.300 -0.096 0.000 0.804 34 R HN 0.396 nan 8.270 nan 0.000 0.448 35 T N -2.113 112.350 114.554 -0.151 0.000 2.977 35 T HA -0.023 4.327 4.350 0.000 0.000 0.271 35 T C 1.096 175.689 174.700 -0.179 0.000 1.105 35 T CA 1.177 63.193 62.100 -0.142 0.000 1.116 35 T CB -0.348 68.440 68.868 -0.135 0.000 0.878 35 T HN 0.516 nan 8.240 nan 0.000 0.509 36 M N 0.785 120.249 119.600 -0.227 0.000 2.206 36 M HA -0.156 4.324 4.480 0.000 0.000 0.197 36 M C -0.425 175.716 176.300 -0.264 0.000 0.375 36 M CA 0.876 56.038 55.300 -0.230 0.000 0.410 36 M CB -1.565 30.942 32.600 -0.155 0.000 1.204 36 M HN 0.543 nan 8.290 nan 0.000 0.932 37 K N 0.153 120.325 120.400 -0.380 0.000 2.123 37 K HA 0.746 5.066 4.320 0.000 0.000 0.248 37 K C 0.665 176.909 176.600 -0.594 0.000 0.969 37 K CA -0.369 55.633 56.287 -0.476 0.000 0.882 37 K CB 1.015 33.154 32.500 -0.601 0.000 1.080 37 K HN 0.406 nan 8.250 nan 0.000 0.441 38 R N 2.050 122.234 120.500 -0.526 0.000 2.343 38 R HA 0.334 4.674 4.340 0.000 0.000 0.320 38 R C -1.320 174.734 176.300 -0.409 0.000 0.956 38 R CA -0.489 55.372 56.100 -0.399 0.000 0.836 38 R CB -0.035 30.139 30.300 -0.210 0.000 1.151 38 R HN 0.654 nan 8.270 nan 0.000 0.450 39 Y N 1.977 122.231 120.300 -0.077 0.000 2.342 39 Y HA 0.387 4.937 4.550 0.000 0.000 0.338 39 Y C 0.704 176.584 175.900 -0.033 0.000 0.965 39 Y CA -0.735 57.346 58.100 -0.031 0.000 1.159 39 Y CB 2.253 40.712 38.460 -0.002 0.000 1.157 39 Y HN 0.625 nan 8.280 nan 0.000 0.486 40 M N 5.518 125.208 119.600 0.150 0.000 2.105 40 M HA 0.256 4.736 4.480 0.000 0.000 0.350 40 M C -0.134 176.207 176.300 0.068 0.000 1.308 40 M CA -0.381 54.963 55.300 0.073 0.000 1.108 40 M CB 0.367 33.000 32.600 0.055 0.000 1.622 40 M HN 0.660 nan 8.290 nan 0.000 0.468 41 R N 4.047 124.556 120.500 0.016 0.000 2.343 41 R HA 0.281 4.621 4.340 0.000 0.000 0.326 41 R C 0.042 176.355 176.300 0.020 0.000 1.055 41 R CA 0.235 56.323 56.100 -0.019 0.000 0.961 41 R CB 0.316 30.519 30.300 -0.163 0.000 0.978 41 R HN 0.968 nan 8.270 nan 0.000 0.443 42 G N 3.662 112.519 108.800 0.094 0.000 3.075 42 G HA2 0.148 4.108 3.960 0.000 0.000 0.156 42 G HA3 0.148 4.108 3.960 0.000 0.000 0.156 42 G C -0.698 174.333 174.900 0.219 0.000 1.403 42 G CA -0.771 44.402 45.100 0.121 0.000 1.033 42 G HN 0.724 nan 8.290 nan 0.000 0.589 43 R N -0.899 119.712 120.500 0.185 0.000 2.623 43 R HA 0.238 4.578 4.340 0.000 0.000 0.271 43 R C -0.444 176.015 176.300 0.264 0.000 1.043 43 R CA -0.509 55.717 56.100 0.210 0.000 1.083 43 R CB 0.371 30.745 30.300 0.123 0.000 0.974 43 R HN 0.252 nan 8.270 nan 0.000 0.436 44 F N 3.075 123.073 119.950 0.080 0.000 2.553 44 F HA 0.062 4.589 4.527 0.000 0.000 0.356 44 F C 0.441 176.146 175.800 -0.159 0.000 1.142 44 F CA 0.091 57.964 58.000 -0.212 0.000 1.322 44 F CB 0.653 39.529 39.000 -0.206 0.000 1.126 44 F HN 0.495 nan 8.300 nan 0.000 0.599 45 L N 3.761 124.349 121.223 -1.058 0.000 2.766 45 L HA 0.483 4.823 4.340 0.000 0.000 0.241 45 L C 0.746 177.131 176.870 -0.808 0.000 1.080 45 L CA 0.356 54.797 54.840 -0.666 0.000 0.909 45 L CB 0.427 42.273 42.059 -0.354 0.000 1.277 45 L HN 0.879 nan 8.230 nan 0.000 0.510 46 G N 0.750 108.711 108.800 -1.399 0.000 2.343 46 G HA2 0.226 4.186 3.960 0.000 0.000 0.289 46 G HA3 0.226 4.186 3.960 0.000 0.000 0.289 46 G C -2.030 172.608 174.900 -0.437 0.000 1.295 46 G CA -0.590 44.066 45.100 -0.740 0.000 0.869 46 G HN 0.012 nan 8.290 nan 0.000 0.522 47 K N -1.495 118.863 120.400 -0.070 0.000 2.536 47 K HA 0.788 5.108 4.320 0.000 0.000 0.269 47 K C -0.625 176.002 176.600 0.046 0.000 0.965 47 K CA -0.759 55.556 56.287 0.048 0.000 0.860 47 K CB 2.429 35.033 32.500 0.173 0.000 1.423 47 K HN 1.691 nan 8.250 nan 0.000 0.438 48 G N 0.282 109.117 108.800 0.057 0.000 2.704 48 G HA2 0.512 4.472 3.960 0.000 0.000 0.279 48 G HA3 0.512 4.472 3.960 0.000 0.000 0.279 48 G C 0.390 175.325 174.900 0.058 0.000 1.510 48 G CA -0.004 45.130 45.100 0.057 0.000 1.144 48 G HN 1.026 nan 8.290 nan 0.000 0.564 49 G N 1.036 109.869 108.800 0.054 0.000 2.815 49 G HA2 -0.018 3.942 3.960 0.000 0.000 0.326 49 G HA3 -0.018 3.942 3.960 0.000 0.000 0.326 49 G C 1.486 176.420 174.900 0.056 0.000 1.191 49 G CA 1.953 47.083 45.100 0.051 0.000 0.965 49 G HN 1.872 nan 8.290 nan 0.000 0.564 50 F N 1.238 121.221 119.950 0.055 0.000 2.656 50 F HA 0.787 5.314 4.527 0.000 0.000 0.291 50 F C 1.952 177.797 175.800 0.075 0.000 1.122 50 F CA 1.259 59.297 58.000 0.062 0.000 1.427 50 F CB -0.485 nan 39.000 nan 0.000 1.125 50 F HN 1.519 nan 8.300 nan 0.000 0.583 51 A N 0.970 123.831 122.820 0.067 0.000 2.327 51 A HA 0.590 4.910 4.320 0.000 0.000 0.283 51 A C -0.035 177.597 177.584 0.080 0.000 1.127 51 A CA -0.428 51.650 52.037 0.068 0.000 0.810 51 A CB 0.165 19.195 19.000 0.050 0.000 1.066 51 A HN 0.528 nan 8.150 nan 0.000 0.492 52 K N 0.756 121.215 120.400 0.098 0.000 2.378 52 K HA 0.496 4.816 4.320 0.000 0.000 0.252 52 K C -1.375 175.259 176.600 0.056 0.000 0.931 52 K CA -0.443 55.910 56.287 0.111 0.000 0.794 52 K CB 2.116 34.761 32.500 0.242 0.000 1.181 52 K HN 0.673 nan 8.250 nan 0.000 0.425 53 C N 3.622 122.840 119.300 -0.138 0.000 2.351 53 C HA 0.617 5.077 4.460 0.000 0.000 0.326 53 C C -1.220 173.558 174.990 -0.354 0.000 1.272 53 C CA -0.473 58.452 59.018 -0.155 0.000 1.650 53 C CB -0.603 27.043 27.740 -0.156 0.000 2.257 53 C HN 0.764 nan 8.230 nan 0.000 0.505 54 Y N 2.332 122.597 120.300 -0.058 0.000 2.499 54 Y HA 0.412 4.962 4.550 0.000 0.000 0.347 54 Y C 0.120 176.005 175.900 -0.026 0.000 0.987 54 Y CA -0.580 57.508 58.100 -0.021 0.000 1.044 54 Y CB 1.139 39.629 38.460 0.051 0.000 1.245 54 Y HN 0.688 nan 8.280 nan 0.000 0.461 55 E N 4.572 124.855 120.200 0.139 0.000 2.220 55 E HA 0.254 4.604 4.350 0.000 0.000 0.272 55 E C -0.913 175.753 176.600 0.110 0.000 1.099 55 E CA -0.176 56.275 56.400 0.085 0.000 0.907 55 E CB 0.174 29.908 29.700 0.057 0.000 1.022 55 E HN 0.577 nan 8.360 nan 0.000 0.428 56 I N 1.432 122.054 120.570 0.086 0.000 2.525 56 I HA 0.515 4.685 4.170 0.000 0.000 0.301 56 I C -0.621 175.578 176.117 0.137 0.000 0.992 56 I CA -0.791 60.564 61.300 0.091 0.000 1.162 56 I CB 2.200 40.213 38.000 0.022 0.000 1.332 56 I HN 0.167 nan 8.210 nan 0.000 0.458 57 T N 3.106 117.768 114.554 0.180 0.000 2.812 57 T HA 0.196 4.546 4.350 0.000 0.000 0.282 57 T C -0.608 174.281 174.700 0.315 0.000 0.990 57 T CA -0.376 61.848 62.100 0.207 0.000 0.960 57 T CB 1.247 70.184 68.868 0.114 0.000 0.948 57 T HN 0.668 nan 8.240 nan 0.000 0.438 58 D N 3.115 123.751 120.400 0.393 0.000 2.401 58 D HA 0.057 4.697 4.640 0.000 0.000 0.254 58 D C 0.962 177.321 176.300 0.098 0.000 1.192 58 D CA -0.004 54.165 54.000 0.282 0.000 0.885 58 D CB 0.784 41.770 40.800 0.310 0.000 1.147 58 D HN 0.513 nan 8.370 nan 0.000 0.478 59 M N 2.656 122.259 119.600 0.006 0.000 2.476 59 M HA -0.113 4.367 4.480 0.000 0.000 0.262 59 M C 1.119 177.408 176.300 -0.019 0.000 1.079 59 M CA 0.811 56.105 55.300 -0.009 0.000 1.104 59 M CB 0.072 32.648 32.600 -0.041 0.000 1.409 59 M HN 0.334 nan 8.290 nan 0.000 0.467 60 D N -0.289 120.092 120.400 -0.032 0.000 2.290 60 D HA -0.069 4.571 4.640 0.000 0.000 0.224 60 D C 2.013 178.314 176.300 0.000 0.000 0.967 60 D CA 1.689 55.673 54.000 -0.026 0.000 0.893 60 D CB 0.172 40.942 40.800 -0.049 0.000 1.037 60 D HN 0.247 nan 8.370 nan 0.000 0.477 61 T N -2.514 112.053 114.554 0.022 0.000 3.067 61 T HA 0.113 4.463 4.350 0.000 0.000 0.257 61 T C 0.900 175.626 174.700 0.042 0.000 1.105 61 T CA 0.614 62.738 62.100 0.039 0.000 1.104 61 T CB 0.037 68.946 68.868 0.068 0.000 0.925 61 T HN 0.063 nan 8.240 nan 0.000 0.498 62 K N 0.437 120.868 120.400 0.053 0.000 3.407 62 K HA -0.142 4.178 4.320 0.000 0.000 0.312 62 K C -0.156 176.469 176.600 0.042 0.000 1.302 62 K CA 0.973 57.287 56.287 0.046 0.000 0.931 62 K CB -2.001 30.512 32.500 0.021 0.000 1.257 62 K HN 0.679 nan 8.250 nan 0.000 0.454 63 E N 0.391 120.634 120.200 0.072 0.000 2.373 63 E HA 0.233 4.583 4.350 0.000 0.000 0.267 63 E C -0.302 176.272 176.600 -0.043 0.000 1.032 63 E CA -0.275 56.118 56.400 -0.012 0.000 0.889 63 E CB 0.961 30.686 29.700 0.042 0.000 0.984 63 E HN -0.011 nan 8.360 nan 0.000 0.425 64 V N 4.281 124.016 119.914 -0.297 0.000 2.435 64 V HA 0.424 4.544 4.120 0.000 0.000 0.290 64 V C -0.550 175.210 176.094 -0.558 0.000 1.030 64 V CA -0.476 61.681 62.300 -0.239 0.000 0.881 64 V CB 0.309 32.040 31.823 -0.153 0.000 0.983 64 V HN 0.490 nan 8.190 nan 0.000 0.445 65 F N 1.435 121.322 119.950 -0.105 0.000 2.613 65 F HA 0.771 5.298 4.527 0.000 0.000 0.314 65 F C 0.309 176.033 175.800 -0.127 0.000 1.075 65 F CA -0.889 57.017 58.000 -0.156 0.000 0.945 65 F CB 1.927 40.772 39.000 -0.259 0.000 1.310 65 F HN 0.515 nan 8.300 nan 0.000 0.467 66 A N 1.015 123.878 122.820 0.073 0.000 2.269 66 A HA 0.616 4.936 4.320 0.000 0.000 0.302 66 A C 0.090 177.660 177.584 -0.023 0.000 1.266 66 A CA -0.287 51.751 52.037 0.002 0.000 0.894 66 A CB -0.295 18.677 19.000 -0.048 0.000 1.147 66 A HN 0.916 nan 8.150 nan 0.000 0.537 67 G N 2.153 110.950 108.800 -0.005 0.000 2.404 67 G HA2 0.417 4.377 3.960 0.000 0.000 0.316 67 G HA3 0.417 4.377 3.960 0.000 0.000 0.316 67 G C -0.066 174.849 174.900 0.024 0.000 1.074 67 G CA -0.508 44.581 45.100 -0.018 0.000 0.989 67 G HN 0.742 nan 8.290 nan 0.000 0.430 68 K N 2.879 123.263 120.400 -0.026 0.000 2.310 68 K HA 0.322 4.642 4.320 0.000 0.000 0.290 68 K C -0.430 176.167 176.600 -0.005 0.000 1.077 68 K CA -0.339 55.943 56.287 -0.009 0.000 0.922 68 K CB 0.684 33.165 32.500 -0.033 0.000 1.057 68 K HN 0.204 nan 8.250 nan 0.000 0.479 69 V N 5.625 125.558 119.914 0.031 0.000 2.370 69 V HA 0.246 4.366 4.120 0.000 0.000 0.279 69 V C -0.438 175.642 176.094 -0.024 0.000 1.029 69 V CA -0.827 61.446 62.300 -0.045 0.000 0.870 69 V CB 1.479 33.288 31.823 -0.024 0.000 0.984 69 V HN 0.452 nan 8.190 nan 0.000 0.451 70 V N 7.190 127.069 119.914 -0.058 0.000 2.409 70 V HA 0.435 4.555 4.120 0.000 0.000 0.291 70 V C -2.524 173.626 176.094 0.094 0.000 1.020 70 V CA -2.275 60.040 62.300 0.025 0.000 0.848 70 V CB 1.903 33.725 31.823 -0.002 0.000 0.990 70 V HN 0.687 nan 8.190 nan 0.000 0.430 71 P HA 0.293 nan 4.420 nan 0.000 0.276 71 P C 0.501 177.787 177.300 -0.023 0.000 1.230 71 P CA -0.399 62.782 63.100 0.135 0.000 0.776 71 P CB 0.847 32.648 31.700 0.169 0.000 0.888 72 K N 1.292 121.619 120.400 -0.121 0.000 2.360 72 K HA -0.097 4.223 4.320 0.000 0.000 0.201 72 K C 1.688 178.249 176.600 -0.065 0.000 1.046 72 K CA 1.600 57.833 56.287 -0.089 0.000 0.945 72 K CB -0.243 32.190 32.500 -0.111 0.000 0.750 72 K HN 0.550 nan 8.250 nan 0.000 0.464 73 S N 0.228 115.884 115.700 -0.072 0.000 2.423 73 S HA -0.169 4.301 4.470 0.000 0.000 0.231 73 S C 2.453 177.045 174.600 -0.013 0.000 1.014 73 S CA 1.242 59.418 58.200 -0.041 0.000 0.965 73 S CB -0.495 62.681 63.200 -0.039 0.000 0.785 73 S HN 0.297 nan 8.310 nan 0.000 0.495 74 M N 0.918 120.516 119.600 -0.003 0.000 2.349 74 M HA 0.442 4.922 4.480 0.000 0.000 0.266 74 M C 1.447 177.744 176.300 -0.005 0.000 1.076 74 M CA 1.155 56.459 55.300 0.007 0.000 1.126 74 M CB -1.246 31.366 32.600 0.020 0.000 1.392 74 M HN 0.353 nan 8.290 nan 0.000 0.440 75 L N 0.734 121.948 121.223 -0.015 0.000 2.978 75 L HA 0.337 4.677 4.340 0.000 0.000 0.239 75 L C 1.566 178.427 176.870 -0.015 0.000 1.293 75 L CA 0.022 54.848 54.840 -0.022 0.000 1.085 75 L CB -1.471 40.573 42.059 -0.025 0.000 1.432 75 L HN 0.468 nan 8.230 nan 0.000 0.512 76 L N -0.287 120.931 121.223 -0.008 0.000 2.093 76 L HA -0.074 4.266 4.340 0.000 0.000 0.208 76 L C 1.527 178.403 176.870 0.010 0.000 1.085 76 L CA 1.019 55.858 54.840 -0.002 0.000 0.755 76 L CB 0.039 42.097 42.059 -0.001 0.000 0.904 76 L HN 0.296 nan 8.230 nan 0.000 0.435 77 K N 0.210 120.622 120.400 0.020 0.000 2.322 77 K HA 0.082 4.402 4.320 0.000 0.000 0.283 77 K C -1.700 174.920 176.600 0.032 0.000 1.042 77 K CA -1.545 54.768 56.287 0.044 0.000 0.958 77 K CB 1.502 34.054 32.500 0.088 0.000 0.984 77 K HN -0.206 nan 8.250 nan 0.000 0.473 78 P HA -0.146 nan 4.420 nan 0.000 0.220 78 P C 0.643 177.969 177.300 0.044 0.000 1.148 78 P CA 1.166 64.287 63.100 0.036 0.000 0.803 78 P CB 0.060 31.785 31.700 0.042 0.000 0.782 79 H N 0.207 119.280 119.070 0.004 0.000 2.353 79 H HA -0.091 4.465 4.556 0.000 0.000 0.300 79 H C 1.813 177.143 175.328 0.004 0.000 1.090 79 H CA 1.795 57.845 56.048 0.003 0.000 1.327 79 H CB -0.730 29.033 29.762 0.001 0.000 1.383 79 H HN 0.095 nan 8.280 nan 0.000 0.508 80 Q N -0.043 119.437 119.800 -0.533 0.000 2.172 80 Q HA -0.036 4.304 4.340 0.000 0.000 0.200 80 Q C 2.489 178.358 176.000 -0.218 0.000 0.964 80 Q CA 1.544 57.067 55.803 -0.466 0.000 0.855 80 Q CB 0.024 28.628 28.738 -0.224 0.000 0.918 80 Q HN 0.712 nan 8.270 nan 0.000 0.444 81 K N 1.310 121.635 120.400 -0.124 0.000 2.504 81 K HA -0.127 4.193 4.320 0.000 0.000 0.195 81 K C 1.418 177.984 176.600 -0.055 0.000 1.036 81 K CA 1.223 57.474 56.287 -0.061 0.000 0.984 81 K CB -0.296 32.191 32.500 -0.022 0.000 0.788 81 K HN 0.351 nan 8.250 nan 0.000 0.488 82 E N 0.059 120.211 120.200 -0.080 0.000 2.102 82 E HA -0.103 4.247 4.350 0.000 0.000 0.190 82 E C 1.379 177.939 176.600 -0.066 0.000 0.971 82 E CA 0.266 56.635 56.400 -0.052 0.000 0.821 82 E CB 0.198 29.885 29.700 -0.021 0.000 0.777 82 E HN 0.311 nan 8.360 nan 0.000 0.460 83 K N 0.567 120.903 120.400 -0.106 0.000 2.103 83 K HA -0.161 4.159 4.320 0.000 0.000 0.207 83 K C 2.023 178.589 176.600 -0.057 0.000 1.048 83 K CA 1.171 57.410 56.287 -0.080 0.000 0.930 83 K CB -0.337 32.096 32.500 -0.111 0.000 0.716 83 K HN 0.306 nan 8.250 nan 0.000 0.444 84 M N 0.973 120.534 119.600 -0.065 0.000 2.287 84 M HA -0.132 4.348 4.480 0.000 0.000 0.266 84 M C 2.066 178.309 176.300 -0.095 0.000 1.079 84 M CA 1.473 56.738 55.300 -0.058 0.000 1.146 84 M CB -0.008 32.563 32.600 -0.048 0.000 1.374 84 M HN 0.146 nan 8.290 nan 0.000 0.435 85 S N -0.869 114.777 115.700 -0.091 0.000 2.423 85 S HA -0.096 4.374 4.470 0.000 0.000 0.231 85 S C 1.570 176.098 174.600 -0.120 0.000 1.014 85 S CA 1.583 59.710 58.200 -0.120 0.000 0.965 85 S CB -0.934 62.233 63.200 -0.054 0.000 0.785 85 S HN 0.497 nan 8.310 nan 0.000 0.495 86 T N 2.144 116.650 114.554 -0.080 0.000 2.737 86 T HA -0.048 4.302 4.350 0.000 0.000 0.265 86 T C 1.732 176.387 174.700 -0.076 0.000 1.038 86 T CA 1.386 63.446 62.100 -0.067 0.000 1.144 86 T CB -0.454 68.393 68.868 -0.036 0.000 0.866 86 T HN 0.647 nan 8.240 nan 0.000 0.434 87 E N 0.791 120.961 120.200 -0.051 0.000 2.070 87 E HA -0.156 4.194 4.350 0.000 0.000 0.197 87 E C 2.156 178.713 176.600 -0.071 0.000 1.004 87 E CA 1.215 57.611 56.400 -0.006 0.000 0.805 87 E CB -0.282 29.445 29.700 0.045 0.000 0.744 87 E HN 0.482 nan 8.360 nan 0.000 0.451 88 I N 0.911 121.381 120.570 -0.166 0.000 2.179 88 I HA -0.278 3.892 4.170 0.000 0.000 0.242 88 I C 2.597 178.445 176.117 -0.447 0.000 1.088 88 I CA 1.151 62.250 61.300 -0.334 0.000 1.357 88 I CB -0.349 37.301 38.000 -0.584 0.000 1.051 88 I HN 0.196 nan 8.210 nan 0.000 0.409 89 A N 0.553 123.189 122.820 -0.307 0.000 1.978 89 A HA -0.163 4.157 4.320 0.000 0.000 0.220 89 A C 2.253 179.691 177.584 -0.244 0.000 1.170 89 A CA 1.572 53.463 52.037 -0.244 0.000 0.636 89 A CB -0.727 18.186 19.000 -0.145 0.000 0.810 89 A HN 0.427 nan 8.150 nan 0.000 0.448 90 I N -2.361 118.071 120.570 -0.230 0.000 2.339 90 I HA -0.132 4.038 4.170 0.000 0.000 0.245 90 I C 2.394 178.281 176.117 -0.383 0.000 1.096 90 I CA 1.379 62.536 61.300 -0.238 0.000 1.408 90 I CB -0.405 37.502 38.000 -0.155 0.000 1.092 90 I HN 0.479 nan 8.210 nan 0.000 0.423 91 H N 0.494 119.229 119.070 -0.559 0.000 2.387 91 H HA -0.191 4.365 4.556 -0.000 0.000 0.299 91 H C 2.492 177.360 175.328 -0.765 0.000 1.090 91 H CA 1.682 57.336 56.048 -0.657 0.000 1.332 91 H CB 0.268 29.818 29.762 -0.353 0.000 1.386 91 H HN -0.056 nan 8.280 nan 0.000 0.516 92 K N 0.166 119.981 120.400 -0.976 0.000 2.032 92 K HA -0.155 4.165 4.320 0.000 0.000 0.209 92 K C 2.478 178.859 176.600 -0.366 0.000 1.048 92 K CA 1.544 57.209 56.287 -1.036 0.000 0.927 92 K CB -0.815 31.227 32.500 -0.762 0.000 0.712 92 K HN 0.632 nan 8.250 nan 0.000 0.441 93 S N -0.158 115.382 115.700 -0.266 0.000 2.474 93 S HA 0.019 4.489 4.470 0.000 0.000 0.235 93 S C 0.739 175.307 174.600 -0.053 0.000 0.997 93 S CA 0.282 58.405 58.200 -0.127 0.000 0.949 93 S CB -0.365 62.763 63.200 -0.121 0.000 0.766 93 S HN 0.221 nan 8.310 nan 0.000 0.517 94 L N 2.484 123.664 121.223 -0.072 0.000 2.371 94 L HA 0.625 4.965 4.340 0.000 0.000 0.272 94 L C -0.333 176.586 176.870 0.082 0.000 1.124 94 L CA 0.182 55.062 54.840 0.067 0.000 0.816 94 L CB 0.961 42.984 42.059 -0.061 0.000 1.129 94 L HN 0.176 nan 8.230 nan 0.000 0.448 95 D N 3.117 123.586 120.400 0.114 0.000 2.470 95 D HA 0.309 4.949 4.640 0.000 0.000 0.233 95 D C -1.444 174.645 176.300 -0.351 0.000 1.372 95 D CA -0.271 53.697 54.000 -0.053 0.000 0.994 95 D CB 0.783 41.589 40.800 0.009 0.000 1.377 95 D HN 0.506 nan 8.370 nan 0.000 0.586 96 N N 3.875 122.333 118.700 -0.405 0.000 2.516 96 N HA 0.160 4.900 4.740 0.000 0.000 0.268 96 N C -2.481 172.847 175.510 -0.302 0.000 1.096 96 N CA -1.177 51.539 53.050 -0.556 0.000 0.954 96 N CB 2.699 40.510 38.487 -1.128 0.000 1.676 96 N HN 0.032 nan 8.380 nan 0.000 0.490 97 P HA -0.021 nan 4.420 nan 0.000 0.242 97 P C 0.005 177.007 177.300 -0.496 0.000 1.198 97 P CA 0.990 63.873 63.100 -0.361 0.000 0.756 97 P CB -0.024 31.416 31.700 -0.433 0.000 0.911 98 H N -2.214 116.818 119.070 -0.063 0.000 3.230 98 H HA 0.288 4.844 4.556 0.000 0.000 0.259 98 H C 0.043 175.393 175.328 0.036 0.000 1.195 98 H CA -0.119 55.921 56.048 -0.013 0.000 1.112 98 H CB 1.151 30.895 29.762 -0.030 0.000 1.638 98 H HN -0.057 nan 8.280 nan 0.000 0.624 99 V N 1.767 121.746 119.914 0.109 0.000 2.604 99 V HA 0.188 4.308 4.120 0.000 0.000 0.305 99 V C 0.485 176.678 176.094 0.165 0.000 1.043 99 V CA -0.969 61.438 62.300 0.179 0.000 0.888 99 V CB 2.934 34.866 31.823 0.181 0.000 0.995 99 V HN -0.093 nan 8.190 nan 0.000 0.429 100 V N 3.857 123.917 119.914 0.244 0.000 2.584 100 V HA 0.119 4.239 4.120 0.000 0.000 0.303 100 V C 1.307 177.605 176.094 0.341 0.000 1.035 100 V CA 0.601 63.048 62.300 0.245 0.000 1.172 100 V CB 0.428 32.383 31.823 0.221 0.000 0.896 100 V HN 1.055 nan 8.190 nan 0.000 0.486 101 G N 4.376 113.317 108.800 0.235 0.000 2.340 101 G HA2 0.232 4.192 3.960 0.000 0.000 0.245 101 G HA3 0.232 4.192 3.960 0.000 0.000 0.245 101 G C -0.743 174.279 174.900 0.203 0.000 1.294 101 G CA -0.197 45.017 45.100 0.190 0.000 0.896 101 G HN 0.559 nan 8.290 nan 0.000 0.522 102 F N 1.414 121.336 119.950 -0.047 0.000 2.394 102 F HA 0.485 5.012 4.527 -0.000 0.000 0.340 102 F C 0.626 176.227 175.800 -0.331 0.000 1.105 102 F CA -0.604 57.332 58.000 -0.107 0.000 1.124 102 F CB 1.557 40.561 39.000 0.007 0.000 1.145 102 F HN 0.564 nan 8.300 nan 0.000 0.505 103 H N 3.238 122.120 119.070 -0.313 0.000 2.790 103 H HA 0.426 4.982 4.556 -0.000 0.000 0.232 103 H C 0.063 175.262 175.328 -0.215 0.000 1.313 103 H CA -0.030 55.916 56.048 -0.170 0.000 1.011 103 H CB 0.455 30.061 29.762 -0.261 0.000 2.105 103 H HN 0.898 nan 8.280 nan 0.000 0.580 104 G N 0.742 109.512 108.800 -0.050 0.000 2.767 104 G HA2 -0.151 3.809 3.960 0.000 0.000 0.686 104 G HA3 -0.151 3.809 3.960 0.000 0.000 0.686 104 G C -0.420 174.560 174.900 0.133 0.000 1.213 104 G CA -0.392 44.833 45.100 0.208 0.000 0.803 104 G HN 0.408 nan 8.290 nan 0.000 0.603 105 F N 0.958 121.005 119.950 0.161 0.000 2.639 105 F HA 0.982 5.510 4.527 0.000 0.000 0.339 105 F C 0.046 176.052 175.800 0.344 0.000 1.071 105 F CA -0.962 57.103 58.000 0.109 0.000 0.994 105 F CB 1.598 40.672 39.000 0.125 0.000 1.341 105 F HN 1.264 nan 8.300 nan 0.000 0.498 106 F N -1.585 118.335 119.950 -0.050 0.000 3.332 106 F HA 0.679 5.206 4.527 0.000 0.000 0.327 106 F C -2.039 173.863 175.800 0.171 0.000 1.128 106 F CA -1.219 56.704 58.000 -0.129 0.000 0.854 106 F CB 1.176 40.140 39.000 -0.060 0.000 1.500 106 F HN 0.792 nan 8.300 nan 0.000 0.485 107 E N -0.158 120.298 120.200 0.428 0.000 2.380 107 E HA 0.514 4.864 4.350 0.000 0.000 0.281 107 E C -2.342 174.489 176.600 0.384 0.000 0.999 107 E CA -0.997 55.605 56.400 0.336 0.000 0.800 107 E CB 2.696 32.498 29.700 0.168 0.000 1.228 107 E HN 0.658 nan 8.360 nan 0.000 0.436 108 D N 0.612 121.245 120.400 0.389 0.000 2.627 108 D HA 0.224 4.864 4.640 0.000 0.000 0.259 108 D C 0.227 176.602 176.300 0.125 0.000 1.164 108 D CA -0.553 53.603 54.000 0.260 0.000 1.087 108 D CB 0.333 41.322 40.800 0.314 0.000 1.217 108 D HN 0.332 nan 8.370 nan 0.000 0.630 109 D N -0.843 119.598 120.400 0.068 0.000 2.218 109 D HA -0.114 4.526 4.640 0.000 0.000 0.204 109 D C 0.593 176.837 176.300 -0.093 0.000 0.976 109 D CA 1.104 55.102 54.000 -0.003 0.000 0.853 109 D CB 0.115 40.911 40.800 -0.006 0.000 0.939 109 D HN 0.387 nan 8.370 nan 0.000 0.481 110 D N -1.035 119.263 120.400 -0.170 0.000 2.431 110 D HA 0.060 4.700 4.640 0.000 0.000 0.235 110 D C 0.305 176.161 176.300 -0.739 0.000 0.980 110 D CA 0.397 54.079 54.000 -0.531 0.000 0.912 110 D CB 0.500 40.828 40.800 -0.787 0.000 1.056 110 D HN 0.121 nan 8.370 nan 0.000 0.494 111 F N 0.448 120.330 119.950 -0.113 0.000 2.563 111 F HA 0.416 4.943 4.527 -0.000 0.000 0.316 111 F C -0.033 175.421 175.800 -0.576 0.000 1.076 111 F CA -1.186 56.579 58.000 -0.391 0.000 0.921 111 F CB 1.912 40.538 39.000 -0.623 0.000 1.209 111 F HN -0.431 nan 8.300 nan 0.000 0.462 112 V N 2.638 122.357 119.914 -0.324 0.000 2.394 112 V HA 0.329 4.449 4.120 0.000 0.000 0.282 112 V C -1.117 174.695 176.094 -0.470 0.000 1.031 112 V CA -0.880 61.254 62.300 -0.277 0.000 0.881 112 V CB 0.813 32.607 31.823 -0.048 0.000 0.982 112 V HN 0.540 nan 8.190 nan 0.000 0.451 113 Y N 3.321 123.452 120.300 -0.282 0.000 2.328 113 Y HA 0.597 5.147 4.550 0.000 0.000 0.337 113 Y C -0.011 175.614 175.900 -0.458 0.000 0.966 113 Y CA -0.972 56.829 58.100 -0.499 0.000 1.136 113 Y CB 1.816 39.669 38.460 -1.012 0.000 1.170 113 Y HN 0.341 nan 8.280 nan 0.000 0.470 114 V N 4.936 124.761 119.914 -0.148 0.000 2.313 114 V HA 0.276 4.396 4.120 0.000 0.000 0.278 114 V C -0.231 175.701 176.094 -0.269 0.000 1.017 114 V CA -0.982 61.210 62.300 -0.180 0.000 0.823 114 V CB 1.081 32.821 31.823 -0.138 0.000 1.010 114 V HN 0.547 nan 8.190 nan 0.000 0.443 115 V N 7.422 127.128 119.914 -0.346 0.000 2.455 115 V HA 0.393 4.513 4.120 0.000 0.000 0.273 115 V C 0.123 176.011 176.094 -0.344 0.000 1.045 115 V CA 0.183 62.257 62.300 -0.376 0.000 0.976 115 V CB 0.859 32.380 31.823 -0.504 0.000 0.993 115 V HN 0.635 nan 8.190 nan 0.000 0.475 116 L N 2.997 124.145 121.223 -0.124 0.000 2.277 116 L HA 0.572 4.912 4.340 0.000 0.000 0.254 116 L C 0.140 177.154 176.870 0.241 0.000 1.044 116 L CA -0.782 54.062 54.840 0.007 0.000 0.842 116 L CB 2.124 44.114 42.059 -0.116 0.000 1.422 116 L HN 0.533 nan 8.230 nan 0.000 0.422 117 E N 1.044 121.379 120.200 0.225 0.000 2.360 117 E HA 0.137 4.487 4.350 0.000 0.000 0.269 117 E C -0.978 175.619 176.600 -0.005 0.000 1.022 117 E CA -0.564 55.921 56.400 0.141 0.000 0.887 117 E CB 1.318 31.120 29.700 0.171 0.000 0.990 117 E HN 0.326 nan 8.360 nan 0.000 0.426 118 I N 5.458 125.983 120.570 -0.074 0.000 2.363 118 I HA 0.047 4.217 4.170 0.000 0.000 0.292 118 I C -0.942 175.152 176.117 -0.037 0.000 1.075 118 I CA -0.244 61.012 61.300 -0.074 0.000 1.333 118 I CB -0.029 37.904 38.000 -0.112 0.000 1.415 118 I HN 0.476 nan 8.210 nan 0.000 0.502 119 C N 8.020 127.312 119.300 -0.013 0.000 2.146 119 C HA 0.349 4.809 4.460 0.000 0.000 0.338 119 C C 1.678 176.715 174.990 0.078 0.000 1.074 119 C CA -0.598 58.455 59.018 0.059 0.000 1.527 119 C CB -0.768 27.052 27.740 0.133 0.000 1.915 119 C HN 0.771 nan 8.230 nan 0.000 0.453 120 R N 0.952 121.481 120.500 0.048 0.000 2.280 120 R HA 0.011 4.351 4.340 0.000 0.000 0.207 120 R C 1.259 177.587 176.300 0.048 0.000 1.043 120 R CA 0.606 56.728 56.100 0.036 0.000 1.006 120 R CB 0.099 30.410 30.300 0.017 0.000 0.885 120 R HN 0.514 nan 8.270 nan 0.000 0.467 121 R N 1.147 121.689 120.500 0.069 0.000 2.515 121 R HA 0.189 4.529 4.340 0.000 0.000 0.294 121 R C 0.068 176.401 176.300 0.055 0.000 1.021 121 R CA -0.280 55.857 56.100 0.061 0.000 1.081 121 R CB -0.109 30.235 30.300 0.074 0.000 1.263 121 R HN 0.087 nan 8.270 nan 0.000 0.557 122 R N -0.487 120.054 120.500 0.069 0.000 3.724 122 R HA -0.233 4.107 4.340 0.000 0.000 0.526 122 R C 0.259 176.558 176.300 -0.001 0.000 0.241 122 R CA 1.551 57.680 56.100 0.048 0.000 1.638 122 R CB -1.496 28.801 30.300 -0.005 0.000 0.980 122 R HN 0.450 nan 8.270 nan 0.000 0.575 123 S N -1.052 114.566 115.700 -0.138 0.000 2.722 123 S HA 0.521 4.991 4.470 0.000 0.000 0.292 123 S C 0.658 175.137 174.600 -0.202 0.000 1.135 123 S CA -0.621 57.411 58.200 -0.280 0.000 1.003 123 S CB 1.570 64.481 63.200 -0.482 0.000 1.067 123 S HN 0.495 nan 8.310 nan 0.000 0.546 124 L N 0.835 121.910 121.223 -0.247 0.000 2.549 124 L HA 0.168 4.508 4.340 0.000 0.000 0.229 124 L C 1.810 178.579 176.870 -0.167 0.000 1.158 124 L CA 0.945 55.627 54.840 -0.264 0.000 0.842 124 L CB -1.076 40.769 42.059 -0.356 0.000 0.952 124 L HN 0.862 nan 8.230 nan 0.000 0.452 125 L N -0.852 120.283 121.223 -0.147 0.000 2.023 125 L HA -0.129 4.211 4.340 0.000 0.000 0.205 125 L C 2.262 179.129 176.870 -0.005 0.000 1.073 125 L CA 1.555 56.356 54.840 -0.065 0.000 0.745 125 L CB -0.504 41.497 42.059 -0.096 0.000 0.900 125 L HN 0.154 nan 8.230 nan 0.000 0.435 126 E N -0.048 120.123 120.200 -0.048 0.000 2.130 126 E HA -0.265 4.085 4.350 0.000 0.000 0.196 126 E C 2.156 178.741 176.600 -0.025 0.000 0.998 126 E CA 1.848 58.229 56.400 -0.031 0.000 0.806 126 E CB -0.545 29.131 29.700 -0.039 0.000 0.738 126 E HN 0.559 nan 8.360 nan 0.000 0.459 127 L N 0.270 121.471 121.223 -0.036 0.000 2.005 127 L HA -0.212 4.128 4.340 0.000 0.000 0.207 127 L C 2.628 179.495 176.870 -0.005 0.000 1.072 127 L CA 1.759 56.583 54.840 -0.026 0.000 0.744 127 L CB -0.311 41.708 42.059 -0.067 0.000 0.895 127 L HN 0.352 nan 8.230 nan 0.000 0.433 128 H N 0.369 119.392 119.070 -0.078 0.000 2.352 128 H HA -0.227 4.329 4.556 0.000 0.000 0.299 128 H C 2.060 177.366 175.328 -0.036 0.000 1.097 128 H CA 2.099 58.114 56.048 -0.054 0.000 1.311 128 H CB 0.099 29.820 29.762 -0.068 0.000 1.377 128 H HN 0.356 nan 8.280 nan 0.000 0.504 129 K N -0.094 120.204 120.400 -0.170 0.000 2.063 129 K HA -0.169 4.151 4.320 0.000 0.000 0.208 129 K C 2.541 179.038 176.600 -0.172 0.000 1.048 129 K CA 1.471 57.639 56.287 -0.198 0.000 0.928 129 K CB -0.005 32.469 32.500 -0.043 0.000 0.713 129 K HN 0.083 nan 8.250 nan 0.000 0.442 130 R N 0.752 121.189 120.500 -0.104 0.000 2.153 130 R HA 0.032 4.372 4.340 0.000 0.000 0.218 130 R C 1.706 177.961 176.300 -0.076 0.000 1.072 130 R CA 1.221 57.279 56.100 -0.071 0.000 0.990 130 R CB 0.197 30.476 30.300 -0.036 0.000 0.889 130 R HN -0.002 nan 8.270 nan 0.000 0.452 131 R N -0.083 120.360 120.500 -0.095 0.000 2.279 131 R HA 0.188 4.528 4.340 0.000 0.000 0.195 131 R C 0.398 176.642 176.300 -0.094 0.000 0.905 131 R CA -0.027 56.036 56.100 -0.063 0.000 1.044 131 R CB 0.186 30.482 30.300 -0.006 0.000 1.056 131 R HN 0.058 nan 8.270 nan 0.000 0.535 132 K N 0.098 120.375 120.400 -0.205 0.000 1.779 132 K HA -0.241 4.079 4.320 0.000 0.000 0.128 132 K C 0.260 176.828 176.600 -0.054 0.000 1.288 132 K CA 1.797 57.956 56.287 -0.212 0.000 0.398 132 K CB -1.615 30.806 32.500 -0.132 0.000 0.609 132 K HN 0.291 nan 8.250 nan 0.000 0.874 133 A N 2.544 125.352 122.820 -0.020 0.000 2.395 133 A HA 0.407 4.727 4.320 0.000 0.000 0.286 133 A C 0.710 178.307 177.584 0.022 0.000 1.193 133 A CA 0.186 52.230 52.037 0.012 0.000 0.852 133 A CB -0.321 18.670 19.000 -0.015 0.000 1.118 133 A HN 0.510 nan 8.150 nan 0.000 0.524 134 V N 1.898 121.849 119.914 0.061 0.000 3.385 134 V HA 0.675 4.795 4.120 0.000 0.000 0.301 134 V C 0.702 176.833 176.094 0.062 0.000 1.082 134 V CA -0.031 62.318 62.300 0.081 0.000 1.085 134 V CB 0.526 32.447 31.823 0.164 0.000 1.152 134 V HN 1.022 nan 8.190 nan 0.000 0.465 135 T N -1.509 113.079 114.554 0.057 0.000 2.868 135 T HA 0.278 4.628 4.350 0.000 0.000 0.292 135 T C 0.847 175.579 174.700 0.053 0.000 1.028 135 T CA 0.538 62.661 62.100 0.039 0.000 1.059 135 T CB 1.104 69.986 68.868 0.023 0.000 0.991 135 T HN 0.928 nan 8.240 nan 0.000 0.531 136 E N 1.144 121.371 120.200 0.044 0.000 2.058 136 E HA -0.090 4.260 4.350 0.000 0.000 0.194 136 E C -0.794 175.804 176.600 -0.003 0.000 0.997 136 E CA 1.155 57.586 56.400 0.052 0.000 0.801 136 E CB -0.991 28.727 29.700 0.029 0.000 0.746 136 E HN 0.583 nan 8.360 nan 0.000 0.450 137 P HA -0.150 nan 4.420 nan 0.000 0.216 137 P C 0.515 177.771 177.300 -0.072 0.000 1.150 137 P CA 1.334 64.402 63.100 -0.052 0.000 0.837 137 P CB 0.026 31.778 31.700 0.086 0.000 0.786 138 E N -0.422 119.748 120.200 -0.050 0.000 2.072 138 E HA -0.137 4.213 4.350 0.000 0.000 0.191 138 E C 2.115 178.721 176.600 0.010 0.000 0.985 138 E CA 1.170 57.493 56.400 -0.128 0.000 0.801 138 E CB -0.533 29.147 29.700 -0.034 0.000 0.750 138 E HN 0.143 nan 8.360 nan 0.000 0.452 139 A N 1.390 124.303 122.820 0.156 0.000 1.902 139 A HA -0.194 4.126 4.320 0.000 0.000 0.217 139 A C 2.044 179.786 177.584 0.263 0.000 1.181 139 A CA 1.213 53.406 52.037 0.260 0.000 0.623 139 A CB -0.370 18.773 19.000 0.238 0.000 0.818 139 A HN 0.069 nan 8.150 nan 0.000 0.443 140 R N -2.086 118.491 120.500 0.130 0.000 2.083 140 R HA -0.199 4.141 4.340 0.000 0.000 0.237 140 R C 2.193 178.619 176.300 0.209 0.000 1.137 140 R CA 2.007 58.133 56.100 0.044 0.000 0.951 140 R CB -0.562 29.587 30.300 -0.252 0.000 0.851 140 R HN 0.748 nan 8.270 nan 0.000 0.434 141 Y N 0.265 120.525 120.300 -0.067 0.000 2.163 141 Y HA -0.224 4.326 4.550 0.000 0.000 0.288 141 Y C 1.861 177.745 175.900 -0.028 0.000 1.136 141 Y CA 1.500 59.522 58.100 -0.131 0.000 1.147 141 Y CB -0.269 37.989 38.460 -0.338 0.000 0.987 141 Y HN -0.106 nan 8.280 nan 0.000 0.509 142 F N -0.336 119.731 119.950 0.195 0.000 2.146 142 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 142 F C 2.273 178.071 175.800 -0.003 0.000 1.096 142 F CA 1.151 59.193 58.000 0.070 0.000 1.275 142 F CB -0.842 38.245 39.000 0.145 0.000 1.008 142 F HN 0.147 nan 8.300 nan 0.000 0.480 143 M N -0.329 119.452 119.600 0.302 0.000 2.077 143 M HA -0.144 4.336 4.480 0.000 0.000 0.261 143 M C 2.327 178.713 176.300 0.142 0.000 1.070 143 M CA 1.304 56.767 55.300 0.272 0.000 1.125 143 M CB -1.381 31.502 32.600 0.472 0.000 1.339 143 M HN 0.092 nan 8.290 nan 0.000 0.409 144 R N 0.465 121.069 120.500 0.173 0.000 2.143 144 R HA -0.235 4.105 4.340 0.000 0.000 0.239 144 R C 2.143 178.278 176.300 -0.276 0.000 1.126 144 R CA 2.281 58.295 56.100 -0.143 0.000 0.927 144 R CB -0.326 29.913 30.300 -0.102 0.000 0.860 144 R HN 0.492 nan 8.270 nan 0.000 0.433 145 Q N -0.929 118.651 119.800 -0.367 0.000 2.170 145 Q HA -0.135 4.205 4.340 0.000 0.000 0.203 145 Q C 2.058 177.746 176.000 -0.520 0.000 0.976 145 Q CA 2.071 57.483 55.803 -0.650 0.000 0.858 145 Q CB 0.015 28.382 28.738 -0.618 0.000 0.907 145 Q HN 0.496 nan 8.270 nan 0.000 0.433 146 T N 1.161 115.573 114.554 -0.238 0.000 2.812 146 T HA -0.056 4.294 4.350 0.000 0.000 0.264 146 T C 1.916 176.529 174.700 -0.145 0.000 1.042 146 T CA 0.817 62.831 62.100 -0.142 0.000 1.140 146 T CB -0.113 68.712 68.868 -0.071 0.000 0.870 146 T HN 0.188 nan 8.240 nan 0.000 0.445 147 I N 1.111 121.590 120.570 -0.153 0.000 2.315 147 I HA -0.185 3.985 4.170 0.000 0.000 0.248 147 I C 2.767 178.784 176.117 -0.166 0.000 1.117 147 I CA 1.245 62.448 61.300 -0.161 0.000 1.404 147 I CB -0.424 37.463 38.000 -0.188 0.000 1.071 147 I HN 0.268 nan 8.210 nan 0.000 0.419 148 Q N 0.505 120.187 119.800 -0.197 0.000 2.124 148 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 148 Q C 2.377 178.374 176.000 -0.004 0.000 0.977 148 Q CA 1.569 57.299 55.803 -0.120 0.000 0.850 148 Q CB -0.359 28.283 28.738 -0.160 0.000 0.901 148 Q HN 0.662 nan 8.270 nan 0.000 0.429 149 G N -0.022 108.764 108.800 -0.022 0.000 2.394 149 G HA2 -0.178 3.782 3.960 0.000 0.000 0.215 149 G HA3 -0.178 3.782 3.960 0.000 0.000 0.215 149 G C 1.478 176.440 174.900 0.104 0.000 1.165 149 G CA 0.558 45.722 45.100 0.107 0.000 0.784 149 G HN 0.198 nan 8.290 nan 0.000 0.535 150 V N 0.529 120.424 119.914 -0.030 0.000 2.490 150 V HA -0.238 3.882 4.120 0.000 0.000 0.250 150 V C 2.739 178.688 176.094 -0.242 0.000 1.061 150 V CA 2.242 64.454 62.300 -0.147 0.000 1.064 150 V CB -0.393 31.280 31.823 -0.250 0.000 0.670 150 V HN 0.486 nan 8.190 nan 0.000 0.461 151 Q N -0.660 119.055 119.800 -0.141 0.000 2.002 151 Q HA -0.294 4.046 4.340 0.000 0.000 0.204 151 Q C 2.257 178.270 176.000 0.022 0.000 0.988 151 Q CA 2.584 58.334 55.803 -0.089 0.000 0.843 151 Q CB -0.419 28.290 28.738 -0.049 0.000 0.908 151 Q HN 0.740 nan 8.270 nan 0.000 0.420 152 Y N 0.879 121.166 120.300 -0.021 0.000 2.102 152 Y HA -0.317 4.233 4.550 -0.000 0.000 0.280 152 Y C 1.776 177.707 175.900 0.053 0.000 1.178 152 Y CA 2.033 60.144 58.100 0.019 0.000 1.146 152 Y CB -0.381 38.102 38.460 0.039 0.000 0.968 152 Y HN 0.152 nan 8.280 nan 0.000 0.504 153 L N -0.710 120.584 121.223 0.118 0.000 1.989 153 L HA -0.325 4.015 4.340 0.000 0.000 0.211 153 L C 2.565 179.517 176.870 0.136 0.000 1.071 153 L CA 2.078 56.994 54.840 0.125 0.000 0.749 153 L CB -0.957 41.300 42.059 0.331 0.000 0.890 153 L HN 0.426 nan 8.230 nan 0.000 0.431 154 H N -0.592 118.441 119.070 -0.062 0.000 2.357 154 H HA -0.113 4.443 4.556 -0.000 0.000 0.301 154 H C 2.118 177.237 175.328 -0.347 0.000 1.082 154 H CA 0.994 56.881 56.048 -0.267 0.000 1.342 154 H CB 0.131 29.668 29.762 -0.375 0.000 1.389 154 H HN 0.394 nan 8.280 nan 0.000 0.511 155 N N 1.182 119.813 118.700 -0.115 0.000 2.104 155 N HA -0.132 4.608 4.740 0.000 0.000 0.190 155 N C 0.921 176.343 175.510 -0.147 0.000 1.024 155 N CA 1.123 54.089 53.050 -0.140 0.000 0.853 155 N CB -0.437 37.986 38.487 -0.107 0.000 1.008 155 N HN 0.352 nan 8.380 nan 0.000 0.424 156 N N 0.124 118.699 118.700 -0.208 0.000 2.362 156 N HA 0.067 4.807 4.740 0.000 0.000 0.211 156 N C -0.442 175.030 175.510 -0.063 0.000 1.170 156 N CA -0.022 52.914 53.050 -0.190 0.000 0.828 156 N CB 0.307 38.574 38.487 -0.368 0.000 1.034 156 N HN -0.079 nan 8.380 nan 0.000 0.475 157 R N -1.575 118.937 120.500 0.020 0.000 3.651 157 R HA -0.106 4.234 4.340 0.000 0.000 0.292 157 R C -0.479 175.962 176.300 0.236 0.000 1.161 157 R CA 0.585 56.806 56.100 0.202 0.000 0.787 157 R CB -3.106 27.273 30.300 0.132 0.000 1.249 157 R HN 0.118 nan 8.270 nan 0.000 0.476 158 V N 0.993 121.052 119.914 0.241 0.000 2.417 158 V HA 0.621 4.741 4.120 0.000 0.000 0.291 158 V C 0.593 176.911 176.094 0.372 0.000 1.024 158 V CA -0.770 61.668 62.300 0.230 0.000 0.861 158 V CB 1.963 33.882 31.823 0.160 0.000 0.985 158 V HN 0.400 nan 8.190 nan 0.000 0.436 159 I N 3.669 124.398 120.570 0.264 0.000 2.354 159 I HA 0.402 4.572 4.170 0.000 0.000 0.292 159 I C 1.257 177.537 176.117 0.272 0.000 0.989 159 I CA -0.619 60.849 61.300 0.280 0.000 1.188 159 I CB 1.304 39.352 38.000 0.080 0.000 1.342 159 I HN 0.675 nan 8.210 nan 0.000 0.457 160 H N 6.770 125.976 119.070 0.227 0.000 2.333 160 H HA -0.001 4.555 4.556 0.000 0.000 0.302 160 H C 1.123 176.491 175.328 0.066 0.000 1.075 160 H CA 1.796 57.906 56.048 0.104 0.000 1.348 160 H CB 0.446 30.206 29.762 -0.004 0.000 1.393 160 H HN 0.660 nan 8.280 nan 0.000 0.509 161 R N -0.817 119.827 120.500 0.241 0.000 3.961 161 R HA -0.204 4.136 4.340 0.000 0.000 0.457 161 R C -0.266 176.116 176.300 0.136 0.000 0.854 161 R CA 1.533 57.714 56.100 0.136 0.000 1.601 161 R CB -1.446 28.890 30.300 0.060 0.000 2.259 161 R HN 0.330 nan 8.270 nan 0.000 0.486 162 D N 0.698 121.255 120.400 0.261 0.000 2.861 162 D HA 0.285 4.925 4.640 0.000 0.000 0.357 162 D C -0.805 175.665 176.300 0.283 0.000 1.250 162 D CA -0.184 53.942 54.000 0.209 0.000 0.802 162 D CB 0.242 41.097 40.800 0.092 0.000 1.141 162 D HN 0.111 nan 8.370 nan 0.000 0.489 163 L N 2.370 123.673 121.223 0.135 0.000 2.281 163 L HA 0.406 4.746 4.340 0.000 0.000 0.285 163 L C 0.510 177.339 176.870 -0.068 0.000 1.074 163 L CA -0.122 54.651 54.840 -0.111 0.000 0.817 163 L CB 0.628 42.589 42.059 -0.163 0.000 1.168 163 L HN 0.142 nan 8.230 nan 0.000 0.434 164 K N 2.165 122.502 120.400 -0.105 0.000 2.522 164 K HA 0.430 4.750 4.320 0.000 0.000 0.275 164 K C 0.243 176.750 176.600 -0.156 0.000 1.006 164 K CA -0.996 55.226 56.287 -0.109 0.000 0.890 164 K CB 1.370 33.825 32.500 -0.075 0.000 1.475 164 K HN 0.194 nan 8.250 nan 0.000 0.441 165 L N 0.801 121.922 121.223 -0.169 0.000 2.127 165 L HA -0.119 4.221 4.340 0.000 0.000 0.211 165 L C 2.241 178.967 176.870 -0.240 0.000 1.089 165 L CA 2.076 56.796 54.840 -0.200 0.000 0.757 165 L CB -0.601 41.337 42.059 -0.201 0.000 0.899 165 L HN 1.057 nan 8.230 nan 0.000 0.434 166 G N -0.739 107.927 108.800 -0.224 0.000 2.509 166 G HA2 -0.188 3.772 3.960 0.000 0.000 0.218 166 G HA3 -0.188 3.772 3.960 0.000 0.000 0.218 166 G C 1.306 175.923 174.900 -0.473 0.000 1.124 166 G CA 0.400 45.322 45.100 -0.297 0.000 0.776 166 G HN 0.339 nan 8.290 nan 0.000 0.547 167 N N -0.045 118.463 118.700 -0.321 0.000 2.299 167 N HA 0.126 4.866 4.740 0.000 0.000 0.187 167 N C 0.469 175.879 175.510 -0.166 0.000 1.099 167 N CA 0.045 52.964 53.050 -0.218 0.000 0.867 167 N CB 0.341 38.798 38.487 -0.050 0.000 0.974 167 N HN 0.224 nan 8.380 nan 0.000 0.477 168 L N 1.490 122.562 121.223 -0.250 0.000 2.352 168 L HA 0.358 4.698 4.340 0.000 0.000 0.272 168 L C -0.269 176.524 176.870 -0.129 0.000 1.109 168 L CA -0.443 54.325 54.840 -0.120 0.000 0.952 168 L CB -0.541 41.429 42.059 -0.147 0.000 1.314 168 L HN -0.149 nan 8.230 nan 0.000 0.427 169 F N 2.411 122.356 119.950 -0.009 0.000 2.435 169 F HA 0.399 4.926 4.527 0.000 0.000 0.316 169 F C 0.439 176.255 175.800 0.027 0.000 1.220 169 F CA -0.143 57.863 58.000 0.010 0.000 1.241 169 F CB 0.677 39.703 39.000 0.042 0.000 1.234 169 F HN 0.172 nan 8.300 nan 0.000 0.569 170 L N 1.595 122.962 121.223 0.239 0.000 2.436 170 L HA 0.346 4.686 4.340 0.000 0.000 0.268 170 L C -0.656 176.309 176.870 0.159 0.000 0.974 170 L CA -1.031 53.916 54.840 0.178 0.000 0.826 170 L CB 1.880 44.015 42.059 0.126 0.000 1.291 170 L HN 0.662 nan 8.230 nan 0.000 0.406 171 N N -0.106 118.681 118.700 0.144 0.000 2.538 171 N HA 0.192 4.932 4.740 0.000 0.000 0.292 171 N C 0.169 175.734 175.510 0.092 0.000 1.262 171 N CA -0.670 52.440 53.050 0.100 0.000 0.976 171 N CB 0.485 39.020 38.487 0.080 0.000 1.161 171 N HN 0.412 nan 8.380 nan 0.000 0.598 172 D N -0.946 119.491 120.400 0.061 0.000 2.309 172 D HA -0.100 4.540 4.640 0.000 0.000 0.212 172 D C -0.187 176.150 176.300 0.061 0.000 0.968 172 D CA 1.094 55.125 54.000 0.052 0.000 0.882 172 D CB -0.099 40.718 40.800 0.029 0.000 0.918 172 D HN 0.520 nan 8.370 nan 0.000 0.503 173 D N -0.015 120.431 120.400 0.078 0.000 2.342 173 D HA 0.032 4.672 4.640 0.000 0.000 0.221 173 D C 0.930 177.314 176.300 0.140 0.000 1.101 173 D CA -0.106 53.948 54.000 0.089 0.000 0.837 173 D CB 0.278 41.127 40.800 0.083 0.000 0.938 173 D HN -0.069 nan 8.370 nan 0.000 0.508 174 M N 0.267 119.965 119.600 0.164 0.000 2.762 174 M HA -0.194 4.286 4.480 0.000 0.000 0.190 174 M C -0.904 175.628 176.300 0.387 0.000 0.586 174 M CA 0.670 56.125 55.300 0.258 0.000 0.620 174 M CB -2.032 30.694 32.600 0.210 0.000 2.269 174 M HN -0.026 nan 8.290 nan 0.000 0.563 175 D N 0.710 121.283 120.400 0.289 0.000 2.351 175 D HA 0.389 5.029 4.640 0.000 0.000 0.251 175 D C 0.261 176.720 176.300 0.264 0.000 1.137 175 D CA -0.131 54.038 54.000 0.282 0.000 0.879 175 D CB 1.267 42.186 40.800 0.200 0.000 1.181 175 D HN 0.024 nan 8.370 nan 0.000 0.448 176 V N 4.255 124.320 119.914 0.252 0.000 2.521 176 V HA 0.067 4.187 4.120 0.000 0.000 0.286 176 V C 0.605 176.838 176.094 0.231 0.000 1.034 176 V CA 0.131 62.549 62.300 0.198 0.000 1.045 176 V CB 0.312 32.197 31.823 0.102 0.000 0.974 176 V HN 0.309 nan 8.190 nan 0.000 0.480 177 K N 6.102 126.635 120.400 0.222 0.000 2.579 177 K HA 0.519 4.839 4.320 0.000 0.000 0.250 177 K C -0.892 175.866 176.600 0.264 0.000 0.952 177 K CA -0.610 55.813 56.287 0.226 0.000 0.857 177 K CB 2.220 34.832 32.500 0.187 0.000 1.123 177 K HN 0.487 nan 8.250 nan 0.000 0.433 178 I N 2.219 122.916 120.570 0.210 0.000 2.598 178 I HA 0.080 4.250 4.170 0.000 0.000 0.284 178 I C 0.926 177.211 176.117 0.279 0.000 1.140 178 I CA 0.364 61.766 61.300 0.170 0.000 1.420 178 I CB 0.555 38.585 38.000 0.049 0.000 1.387 178 I HN 0.708 nan 8.210 nan 0.000 0.553 179 G N 3.173 112.187 108.800 0.357 0.000 3.015 179 G HA2 0.449 4.409 3.960 0.000 0.000 0.281 179 G HA3 0.449 4.409 3.960 0.000 0.000 0.281 179 G C -0.914 174.197 174.900 0.352 0.000 1.386 179 G CA -0.462 44.890 45.100 0.420 0.000 0.959 179 G HN 0.641 nan 8.290 nan 0.000 0.522 180 D N -1.841 118.812 120.400 0.420 0.000 3.729 180 D HA -0.182 4.458 4.640 0.000 0.000 0.242 180 D C -0.334 175.990 176.300 0.039 0.000 1.091 180 D CA 0.305 54.481 54.000 0.294 0.000 1.096 180 D CB -1.287 39.681 40.800 0.281 0.000 0.901 180 D HN 0.287 nan 8.370 nan 0.000 0.416 181 F N 0.818 120.825 119.950 0.095 0.000 2.713 181 F HA 0.370 4.897 4.527 0.000 0.000 0.294 181 F C 2.249 177.992 175.800 -0.095 0.000 1.152 181 F CA 0.066 57.993 58.000 -0.121 0.000 1.385 181 F CB 0.476 39.461 39.000 -0.025 0.000 0.981 181 F HN 0.403 nan 8.300 nan 0.000 0.514 182 G N 0.133 108.966 108.800 0.055 0.000 2.450 182 G HA2 -0.193 3.767 3.960 0.000 0.000 0.220 182 G HA3 -0.193 3.767 3.960 0.000 0.000 0.220 182 G C 1.276 176.181 174.900 0.007 0.000 1.130 182 G CA 0.688 45.814 45.100 0.043 0.000 0.760 182 G HN 0.423 nan 8.290 nan 0.000 0.557 183 L N 0.510 121.708 121.223 -0.041 0.000 3.014 183 L HA 0.465 4.805 4.340 0.000 0.000 0.263 183 L C 1.102 177.951 176.870 -0.036 0.000 1.207 183 L CA -0.644 54.180 54.840 -0.027 0.000 1.017 183 L CB 0.579 42.628 42.059 -0.017 0.000 1.360 183 L HN 0.179 nan 8.230 nan 0.000 0.560 184 A N -0.122 122.673 122.820 -0.042 0.000 2.371 184 A HA 0.568 4.888 4.320 0.000 0.000 0.257 184 A C 0.110 177.728 177.584 0.057 0.000 1.089 184 A CA 0.239 52.293 52.037 0.027 0.000 0.794 184 A CB 0.764 19.875 19.000 0.186 0.000 1.029 184 A HN 0.104 nan 8.150 nan 0.000 0.488 185 T N 0.465 115.057 114.554 0.064 0.000 2.901 185 T HA 0.571 4.921 4.350 0.000 0.000 0.293 185 T C -0.903 173.810 174.700 0.022 0.000 1.084 185 T CA -0.680 61.436 62.100 0.027 0.000 1.008 185 T CB 1.111 69.983 68.868 0.006 0.000 1.170 185 T HN 0.695 nan 8.240 nan 0.000 0.509 186 K N 2.321 122.716 120.400 -0.009 0.000 2.324 186 K HA 0.632 4.952 4.320 0.000 0.000 0.253 186 K C -0.330 176.245 176.600 -0.042 0.000 0.932 186 K CA -0.890 55.391 56.287 -0.010 0.000 0.799 186 K CB 1.163 33.655 32.500 -0.015 0.000 1.154 186 K HN 0.600 nan 8.250 nan 0.000 0.425 215 S N 0.097 115.747 115.700 -0.082 0.000 4.294 215 S HA 0.292 4.762 4.470 0.000 0.000 0.254 215 S C -0.005 174.481 174.600 -0.191 0.000 1.087 215 S CA -0.317 57.716 58.200 -0.278 0.000 1.452 215 S CB -0.205 62.782 63.200 -0.355 0.000 1.502 215 S HN 0.381 nan 8.310 nan 0.000 0.698 216 F N 3.188 123.082 119.950 -0.093 0.000 2.333 216 F HA 0.068 4.595 4.527 -0.000 0.000 0.300 216 F C 2.402 178.212 175.800 0.017 0.000 1.083 216 F CA 1.299 59.173 58.000 -0.210 0.000 1.395 216 F CB -0.328 38.443 39.000 -0.383 0.000 1.056 216 F HN 0.551 nan 8.300 nan 0.000 0.529 217 E N 0.935 121.262 120.200 0.212 0.000 2.347 217 E HA -0.107 4.243 4.350 0.000 0.000 0.196 217 E C 2.114 178.845 176.600 0.218 0.000 1.008 217 E CA 1.459 57.987 56.400 0.213 0.000 0.852 217 E CB -1.079 28.718 29.700 0.161 0.000 0.783 217 E HN 0.442 nan 8.360 nan 0.000 0.505 218 V N -0.314 119.706 119.914 0.176 0.000 2.548 218 V HA -0.171 3.949 4.120 0.000 0.000 0.249 218 V C 1.652 177.901 176.094 0.258 0.000 1.055 218 V CA 1.891 64.281 62.300 0.150 0.000 1.065 218 V CB -0.423 31.412 31.823 0.019 0.000 0.681 218 V HN -0.124 nan 8.190 nan 0.000 0.462 219 D N 0.693 121.262 120.400 0.282 0.000 2.178 219 D HA -0.044 4.596 4.640 0.000 0.000 0.202 219 D C 2.130 178.572 176.300 0.236 0.000 0.974 219 D CA 1.288 55.462 54.000 0.290 0.000 0.841 219 D CB -0.111 40.950 40.800 0.436 0.000 0.953 219 D HN 0.419 nan 8.370 nan 0.000 0.478 220 I N 0.361 121.092 120.570 0.268 0.000 2.315 220 I HA -0.206 3.964 4.170 0.000 0.000 0.248 220 I C 2.364 178.593 176.117 0.187 0.000 1.117 220 I CA 0.656 62.073 61.300 0.196 0.000 1.404 220 I CB -1.132 36.990 38.000 0.204 0.000 1.071 220 I HN 0.307 nan 8.210 nan 0.000 0.419 221 W N 2.547 123.879 121.300 0.054 0.000 2.333 221 W HA -0.234 4.426 4.660 -0.000 0.000 0.316 221 W C 2.469 178.986 176.519 -0.002 0.000 1.215 221 W CA 1.959 59.317 57.345 0.021 0.000 1.278 221 W CB -0.557 28.907 29.460 0.006 0.000 1.154 221 W HN 0.085 nan 8.180 nan 0.000 0.486 222 S N 1.738 117.548 115.700 0.183 0.000 2.370 222 S HA -0.214 4.256 4.470 0.000 0.000 0.226 222 S C 1.988 176.534 174.600 -0.091 0.000 1.033 222 S CA 1.827 60.044 58.200 0.028 0.000 1.011 222 S CB -0.829 62.442 63.200 0.118 0.000 0.852 222 S HN 0.301 nan 8.310 nan 0.000 0.457 223 L N 1.039 122.236 121.223 -0.043 0.000 2.131 223 L HA -0.064 4.276 4.340 0.000 0.000 0.210 223 L C 2.745 179.551 176.870 -0.105 0.000 1.092 223 L CA 1.097 55.901 54.840 -0.060 0.000 0.759 223 L CB -1.052 40.995 42.059 -0.020 0.000 0.903 223 L HN 0.434 nan 8.230 nan 0.000 0.435 224 G N -0.920 107.786 108.800 -0.156 0.000 2.432 224 G HA2 -0.219 3.741 3.960 0.000 0.000 0.219 224 G HA3 -0.219 3.741 3.960 0.000 0.000 0.219 224 G C 1.576 176.299 174.900 -0.295 0.000 1.135 224 G CA 0.895 45.856 45.100 -0.232 0.000 0.767 224 G HN 0.399 nan 8.290 nan 0.000 0.550 225 C N 0.260 119.343 119.300 -0.361 0.000 2.476 225 C HA 0.130 4.590 4.460 0.000 0.000 0.278 225 C C 2.814 177.705 174.990 -0.165 0.000 1.274 225 C CA 0.317 59.145 59.018 -0.317 0.000 1.713 225 C CB -0.964 26.585 27.740 -0.317 0.000 2.039 225 C HN 0.469 nan 8.230 nan 0.000 0.484 226 I N 0.790 121.271 120.570 -0.148 0.000 2.163 226 I HA -0.223 3.947 4.170 0.000 0.000 0.243 226 I C 2.506 178.572 176.117 -0.086 0.000 1.085 226 I CA 1.323 62.552 61.300 -0.117 0.000 1.347 226 I CB -0.600 37.337 38.000 -0.106 0.000 1.044 226 I HN 0.254 nan 8.210 nan 0.000 0.408 227 L N 0.084 121.253 121.223 -0.090 0.000 2.042 227 L HA -0.275 4.065 4.340 0.000 0.000 0.210 227 L C 2.454 179.254 176.870 -0.116 0.000 1.076 227 L CA 1.883 56.656 54.840 -0.112 0.000 0.749 227 L CB -0.917 41.032 42.059 -0.184 0.000 0.893 227 L HN 0.229 nan 8.230 nan 0.000 0.432 228 Y N 0.129 120.292 120.300 -0.228 0.000 2.070 228 Y HA -0.308 4.242 4.550 -0.000 0.000 0.280 228 Y C 2.494 178.297 175.900 -0.161 0.000 1.148 228 Y CA 2.692 60.658 58.100 -0.223 0.000 1.125 228 Y CB -0.627 37.647 38.460 -0.309 0.000 0.975 228 Y HN 0.241 nan 8.280 nan 0.000 0.492 229 T N 1.277 115.869 114.554 0.063 0.000 2.720 229 T HA -0.238 4.112 4.350 0.000 0.000 0.268 229 T C 1.998 176.684 174.700 -0.024 0.000 1.037 229 T CA 1.837 63.927 62.100 -0.017 0.000 1.144 229 T CB -0.658 68.104 68.868 -0.177 0.000 0.864 229 T HN 0.303 nan 8.240 nan 0.000 0.444 230 L N 0.041 121.245 121.223 -0.032 0.000 2.017 230 L HA -0.051 4.289 4.340 0.000 0.000 0.208 230 L C 2.524 179.406 176.870 0.020 0.000 1.073 230 L CA 1.255 56.115 54.840 0.033 0.000 0.745 230 L CB -0.477 41.617 42.059 0.059 0.000 0.894 230 L HN 0.250 nan 8.230 nan 0.000 0.432 231 L N -1.531 119.654 121.223 -0.063 0.000 2.095 231 L HA -0.116 4.224 4.340 0.000 0.000 0.204 231 L C 2.340 179.132 176.870 -0.130 0.000 1.080 231 L CA 0.574 55.360 54.840 -0.090 0.000 0.759 231 L CB -0.229 41.742 42.059 -0.147 0.000 0.914 231 L HN 0.040 nan 8.230 nan 0.000 0.439 232 V N -0.723 119.048 119.914 -0.238 0.000 2.446 232 V HA 0.095 4.215 4.120 0.000 0.000 0.244 232 V C 1.675 177.723 176.094 -0.077 0.000 1.039 232 V CA 1.500 63.651 62.300 -0.247 0.000 1.045 232 V CB -0.216 31.271 31.823 -0.561 0.000 0.681 232 V HN 0.682 nan 8.190 nan 0.000 0.459 233 G N 0.704 109.507 108.800 0.006 0.000 2.184 233 G HA2 -0.167 3.793 3.960 0.000 0.000 0.206 233 G HA3 -0.167 3.793 3.960 0.000 0.000 0.206 233 G C 0.166 175.197 174.900 0.217 0.000 0.995 233 G CA 0.327 45.490 45.100 0.105 0.000 0.651 233 G HN 0.909 nan 8.290 nan 0.000 0.511 234 K N -1.228 119.276 120.400 0.175 0.000 2.542 234 K HA 0.766 5.086 4.320 0.000 0.000 0.259 234 K C -3.494 173.194 176.600 0.147 0.000 0.932 234 K CA -1.590 54.806 56.287 0.181 0.000 0.820 234 K CB 1.686 34.262 32.500 0.126 0.000 1.345 234 K HN 0.107 nan 8.250 nan 0.000 0.432 235 P HA 0.198 nan 4.420 nan 0.000 0.268 235 P C -1.795 175.434 177.300 -0.118 0.000 1.205 235 P CA -1.420 61.663 63.100 -0.028 0.000 0.771 235 P CB 0.304 31.971 31.700 -0.056 0.000 0.858 236 P HA -0.094 nan 4.420 nan 0.000 0.218 236 P C 0.295 177.082 177.300 -0.856 0.000 1.149 236 P CA 1.643 64.107 63.100 -1.061 0.000 0.817 236 P CB -0.044 30.515 31.700 -1.903 0.000 0.785 237 F N -0.851 118.981 119.950 -0.197 0.000 2.698 237 F HA 0.288 4.815 4.527 0.000 0.000 0.304 237 F C 0.824 176.591 175.800 -0.056 0.000 1.108 237 F CA -0.891 57.056 58.000 -0.089 0.000 1.263 237 F CB -0.368 38.597 39.000 -0.058 0.000 1.013 237 F HN -0.172 nan 8.300 nan 0.000 0.532 238 E N 1.745 121.975 120.200 0.050 0.000 2.351 238 E HA 0.313 4.663 4.350 0.000 0.000 0.266 238 E C -0.427 176.203 176.600 0.050 0.000 1.031 238 E CA 0.513 56.939 56.400 0.044 0.000 0.911 238 E CB 0.459 30.174 29.700 0.026 0.000 0.986 238 E HN 0.147 nan 8.360 nan 0.000 0.446 239 T N 2.898 117.485 114.554 0.055 0.000 2.883 239 T HA 0.212 4.562 4.350 0.000 0.000 0.301 239 T C 0.826 175.556 174.700 0.049 0.000 1.158 239 T CA -0.454 61.678 62.100 0.053 0.000 1.007 239 T CB 1.538 70.444 68.868 0.063 0.000 1.186 239 T HN 0.342 nan 8.240 nan 0.000 0.499 240 S N 0.175 115.902 115.700 0.044 0.000 2.353 240 S HA -0.091 4.379 4.470 0.000 0.000 0.222 240 S C 1.320 175.948 174.600 0.048 0.000 1.035 240 S CA 0.654 58.879 58.200 0.041 0.000 1.025 240 S CB -0.210 63.011 63.200 0.035 0.000 0.902 240 S HN 0.847 nan 8.310 nan 0.000 0.440 241 C N 3.068 122.399 119.300 0.052 0.000 2.566 241 C HA 0.366 4.826 4.460 0.000 0.000 0.393 241 C C 1.789 176.829 174.990 0.084 0.000 1.309 241 C CA -0.895 58.160 59.018 0.060 0.000 1.801 241 C CB -0.613 27.160 27.740 0.054 0.000 2.493 241 C HN 0.515 nan 8.230 nan 0.000 0.575 242 L N 5.442 126.725 121.223 0.100 0.000 2.046 242 L HA -0.048 4.292 4.340 0.000 0.000 0.208 242 L C 2.534 179.562 176.870 0.263 0.000 1.077 242 L CA 1.897 56.835 54.840 0.164 0.000 0.747 242 L CB -0.750 41.411 42.059 0.170 0.000 0.896 242 L HN 0.836 nan 8.230 nan 0.000 0.432 243 K N -0.657 119.846 120.400 0.172 0.000 2.097 243 K HA -0.256 4.064 4.320 0.000 0.000 0.206 243 K C 2.074 178.774 176.600 0.166 0.000 1.049 243 K CA 1.557 57.935 56.287 0.152 0.000 0.933 243 K CB -0.003 32.528 32.500 0.051 0.000 0.717 243 K HN 0.340 nan 8.250 nan 0.000 0.442 244 E N 0.219 120.493 120.200 0.122 0.000 2.110 244 E HA -0.129 4.221 4.350 0.000 0.000 0.193 244 E C 1.557 178.225 176.600 0.112 0.000 0.988 244 E CA 1.997 58.458 56.400 0.101 0.000 0.804 244 E CB -0.278 29.470 29.700 0.078 0.000 0.745 244 E HN 0.238 nan 8.360 nan 0.000 0.458 245 T N -0.291 114.329 114.554 0.109 0.000 2.708 245 T HA -0.168 4.182 4.350 0.000 0.000 0.266 245 T C 1.408 176.087 174.700 -0.034 0.000 1.037 245 T CA 1.637 63.762 62.100 0.043 0.000 1.146 245 T CB -0.597 68.252 68.868 -0.032 0.000 0.865 245 T HN 0.266 nan 8.240 nan 0.000 0.435 246 Y N 0.926 121.220 120.300 -0.010 0.000 2.274 246 Y HA -0.002 4.548 4.550 -0.000 0.000 0.290 246 Y C 2.201 178.069 175.900 -0.053 0.000 1.145 246 Y CA 0.624 58.693 58.100 -0.051 0.000 1.203 246 Y CB -0.570 37.863 38.460 -0.046 0.000 0.984 246 Y HN 0.208 nan 8.280 nan 0.000 0.533 247 I N -0.670 119.980 120.570 0.132 0.000 2.202 247 I HA -0.281 3.889 4.170 0.000 0.000 0.242 247 I C 2.445 178.597 176.117 0.058 0.000 1.091 247 I CA 1.072 62.417 61.300 0.075 0.000 1.368 247 I CB -0.362 37.680 38.000 0.071 0.000 1.058 247 I HN 0.098 nan 8.210 nan 0.000 0.410 248 R N 0.783 121.335 120.500 0.087 0.000 2.103 248 R HA -0.165 4.175 4.340 0.000 0.000 0.242 248 R C 2.273 178.616 176.300 0.071 0.000 1.142 248 R CA 1.645 57.845 56.100 0.167 0.000 0.960 248 R CB -0.712 29.768 30.300 0.300 0.000 0.858 248 R HN 0.410 nan 8.270 nan 0.000 0.439 249 I N 0.837 121.288 120.570 -0.199 0.000 2.142 249 I HA -0.282 3.888 4.170 0.000 0.000 0.240 249 I C 2.525 178.516 176.117 -0.211 0.000 1.078 249 I CA 1.403 62.431 61.300 -0.453 0.000 1.343 249 I CB -0.297 37.411 38.000 -0.486 0.000 1.046 249 I HN 0.111 nan 8.210 nan 0.000 0.405 250 K N 0.790 121.116 120.400 -0.124 0.000 2.032 250 K HA -0.179 4.141 4.320 0.000 0.000 0.209 250 K C 1.946 178.526 176.600 -0.032 0.000 1.048 250 K CA 1.252 57.490 56.287 -0.081 0.000 0.927 250 K CB -0.106 32.372 32.500 -0.036 0.000 0.712 250 K HN 0.161 nan 8.250 nan 0.000 0.441 251 K N 0.576 120.981 120.400 0.009 0.000 2.504 251 K HA -0.068 4.252 4.320 0.000 0.000 0.195 251 K C 0.385 177.027 176.600 0.070 0.000 1.036 251 K CA 0.168 56.475 56.287 0.033 0.000 0.984 251 K CB -0.556 31.968 32.500 0.041 0.000 0.788 251 K HN 0.326 nan 8.250 nan 0.000 0.488 252 N N 1.887 120.661 118.700 0.124 0.000 2.758 252 N HA -0.169 4.571 4.740 0.000 0.000 0.248 252 N C -1.338 174.372 175.510 0.333 0.000 1.076 252 N CA 0.273 53.496 53.050 0.289 0.000 0.696 252 N CB -0.594 38.019 38.487 0.209 0.000 0.979 252 N HN 0.366 nan 8.380 nan 0.000 0.550 253 E N 1.202 121.630 120.200 0.380 0.000 2.014 253 E HA 0.214 4.564 4.350 0.000 0.000 0.275 253 E C -0.626 176.138 176.600 0.273 0.000 0.997 253 E CA -0.291 56.242 56.400 0.222 0.000 0.804 253 E CB 0.345 30.133 29.700 0.146 0.000 1.090 253 E HN 0.423 nan 8.360 nan 0.000 0.401 254 Y N -0.865 119.415 120.300 -0.032 0.000 2.655 254 Y HA 0.643 5.193 4.550 0.000 0.000 0.336 254 Y C -1.019 174.779 175.900 -0.170 0.000 1.154 254 Y CA -1.329 56.571 58.100 -0.333 0.000 1.055 254 Y CB 1.319 39.276 38.460 -0.838 0.000 1.295 254 Y HN 0.147 nan 8.280 nan 0.000 0.465 255 S N 0.389 116.092 115.700 0.005 0.000 2.689 255 S HA 0.509 4.979 4.470 0.000 0.000 0.274 255 S C -1.525 173.215 174.600 0.233 0.000 1.176 255 S CA -0.880 57.340 58.200 0.033 0.000 1.014 255 S CB 0.708 63.887 63.200 -0.035 0.000 1.071 255 S HN 0.776 nan 8.310 nan 0.000 0.478 256 V N 3.630 123.729 119.914 0.309 0.000 2.446 256 V HA 0.243 4.363 4.120 0.000 0.000 0.276 256 V C -1.869 174.268 176.094 0.071 0.000 1.030 256 V CA -0.981 61.471 62.300 0.253 0.000 1.033 256 V CB -0.476 31.463 31.823 0.193 0.000 0.993 256 V HN 0.712 nan 8.190 nan 0.000 0.477 257 P HA 0.105 nan 4.420 nan 0.000 0.268 257 P C 0.941 178.177 177.300 -0.106 0.000 1.208 257 P CA -0.343 62.732 63.100 -0.041 0.000 0.777 257 P CB 0.400 32.113 31.700 0.021 0.000 0.875 258 R N 1.572 121.936 120.500 -0.226 0.000 2.241 258 R HA -0.160 4.180 4.340 0.000 0.000 0.224 258 R C 0.979 177.168 176.300 -0.186 0.000 1.101 258 R CA 1.464 57.435 56.100 -0.215 0.000 0.995 258 R CB -1.001 29.152 30.300 -0.245 0.000 0.870 258 R HN 0.598 nan 8.270 nan 0.000 0.463 259 H N 0.390 119.445 119.070 -0.025 0.000 2.521 259 H HA 0.101 4.657 4.556 0.000 0.000 0.286 259 H C 0.409 175.716 175.328 -0.036 0.000 1.034 259 H CA -0.072 55.959 56.048 -0.028 0.000 1.278 259 H CB 0.161 29.903 29.762 -0.032 0.000 1.386 259 H HN 0.050 nan 8.280 nan 0.000 0.567 260 I N 1.703 122.296 120.570 0.037 0.000 2.519 260 I HA -0.067 4.103 4.170 0.000 0.000 0.287 260 I C 0.817 176.936 176.117 0.002 0.000 1.047 260 I CA -0.605 60.691 61.300 -0.007 0.000 1.381 260 I CB 0.261 38.215 38.000 -0.076 0.000 1.417 260 I HN 0.315 nan 8.210 nan 0.000 0.540 261 N N 7.736 126.446 118.700 0.016 0.000 2.359 261 N HA -0.035 4.705 4.740 0.000 0.000 0.261 261 N C -1.764 173.761 175.510 0.026 0.000 1.267 261 N CA -0.771 52.298 53.050 0.032 0.000 0.864 261 N CB 1.179 39.706 38.487 0.066 0.000 1.063 261 N HN 0.272 nan 8.380 nan 0.000 0.474 262 P HA -0.180 nan 4.420 nan 0.000 0.216 262 P C 1.451 178.772 177.300 0.034 0.000 1.157 262 P CA 0.966 64.079 63.100 0.023 0.000 0.880 262 P CB 0.278 31.991 31.700 0.022 0.000 0.791 263 V N -0.388 119.558 119.914 0.054 0.000 2.407 263 V HA -0.237 3.883 4.120 0.000 0.000 0.248 263 V C 2.417 178.562 176.094 0.085 0.000 1.055 263 V CA 2.182 64.529 62.300 0.079 0.000 1.049 263 V CB -1.643 30.238 31.823 0.097 0.000 0.662 263 V HN 0.115 nan 8.190 nan 0.000 0.455 264 A N 0.657 123.526 122.820 0.083 0.000 1.872 264 A HA -0.167 4.153 4.320 0.000 0.000 0.214 264 A C 2.566 180.070 177.584 -0.134 0.000 1.187 264 A CA 1.973 53.970 52.037 -0.066 0.000 0.614 264 A CB -0.804 18.186 19.000 -0.017 0.000 0.826 264 A HN 0.654 nan 8.150 nan 0.000 0.442 265 S N 0.543 116.211 115.700 -0.055 0.000 2.383 265 S HA -0.057 4.413 4.470 0.000 0.000 0.229 265 S C 2.106 176.712 174.600 0.009 0.000 1.030 265 S CA 1.527 59.712 58.200 -0.024 0.000 1.002 265 S CB -0.799 62.404 63.200 0.005 0.000 0.829 265 S HN 0.928 nan 8.310 nan 0.000 0.467 266 A N 2.364 125.193 122.820 0.016 0.000 1.865 266 A HA -0.008 4.312 4.320 0.000 0.000 0.217 266 A C 2.298 179.898 177.584 0.027 0.000 1.191 266 A CA 1.814 53.873 52.037 0.036 0.000 0.623 266 A CB -1.142 17.883 19.000 0.041 0.000 0.826 266 A HN 0.603 nan 8.150 nan 0.000 0.444 267 L N 0.043 121.260 121.223 -0.010 0.000 2.012 267 L HA -0.159 4.181 4.340 0.000 0.000 0.210 267 L C 2.254 179.095 176.870 -0.048 0.000 1.073 267 L CA 1.927 56.751 54.840 -0.026 0.000 0.748 267 L CB -0.547 41.463 42.059 -0.081 0.000 0.891 267 L HN 0.460 nan 8.230 nan 0.000 0.431 268 I N -0.631 119.881 120.570 -0.097 0.000 2.127 268 I HA -0.357 3.813 4.170 0.000 0.000 0.241 268 I C 2.726 178.819 176.117 -0.040 0.000 1.075 268 I CA 1.593 62.835 61.300 -0.097 0.000 1.334 268 I CB -0.426 37.524 38.000 -0.083 0.000 1.040 268 I HN 0.268 nan 8.210 nan 0.000 0.405 269 R N 0.425 120.959 120.500 0.057 0.000 2.096 269 R HA -0.196 4.144 4.340 0.000 0.000 0.240 269 R C 2.462 178.879 176.300 0.196 0.000 1.139 269 R CA 1.620 57.828 56.100 0.180 0.000 0.952 269 R CB -0.376 30.049 30.300 0.209 0.000 0.854 269 R HN 0.414 nan 8.270 nan 0.000 0.436 270 R N -0.026 120.555 120.500 0.135 0.000 2.115 270 R HA -0.051 4.289 4.340 0.000 0.000 0.230 270 R C 2.277 178.661 176.300 0.139 0.000 1.111 270 R CA 1.358 57.536 56.100 0.131 0.000 0.976 270 R CB -0.197 30.141 30.300 0.063 0.000 0.870 270 R HN 0.261 nan 8.270 nan 0.000 0.445 271 M N 0.253 119.900 119.600 0.078 0.000 2.254 271 M HA -0.086 4.394 4.480 0.000 0.000 0.265 271 M C 1.560 177.910 176.300 0.084 0.000 1.066 271 M CA 1.337 56.674 55.300 0.062 0.000 1.123 271 M CB 0.118 32.706 32.600 -0.019 0.000 1.388 271 M HN 0.092 nan 8.290 nan 0.000 0.425 272 L N -1.300 119.941 121.223 0.029 0.000 2.653 272 L HA 0.121 4.461 4.340 0.000 0.000 0.231 272 L C 0.401 177.481 176.870 0.350 0.000 1.153 272 L CA -0.469 54.372 54.840 0.001 0.000 0.933 272 L CB -0.631 41.148 42.059 -0.466 0.000 1.175 272 L HN 0.173 nan 8.230 nan 0.000 0.473 273 H N 0.056 119.277 119.070 0.252 0.000 2.972 273 H HA 0.022 4.578 4.556 0.000 0.000 0.343 273 H C 1.258 176.747 175.328 0.267 0.000 1.054 273 H CA 0.578 56.773 56.048 0.246 0.000 1.412 273 H CB 1.289 31.151 29.762 0.166 0.000 1.385 273 H HN 0.208 nan 8.280 nan 0.000 0.600 274 A N 3.488 126.219 122.820 -0.149 0.000 1.933 274 A HA -0.122 4.198 4.320 0.000 0.000 0.218 274 A C 0.919 178.540 177.584 0.062 0.000 1.175 274 A CA 1.456 53.477 52.037 -0.027 0.000 0.628 274 A CB -0.227 18.705 19.000 -0.113 0.000 0.814 274 A HN 0.811 nan 8.150 nan 0.000 0.444 275 D N -0.866 119.658 120.400 0.207 0.000 2.365 275 D HA 0.328 4.968 4.640 0.000 0.000 0.237 275 D C -1.861 174.584 176.300 0.242 0.000 1.190 275 D CA -2.289 51.859 54.000 0.248 0.000 0.867 275 D CB 1.078 42.055 40.800 0.297 0.000 1.050 275 D HN -0.006 nan 8.370 nan 0.000 0.491 276 P HA -0.134 nan 4.420 nan 0.000 0.219 276 P C 1.040 178.413 177.300 0.121 0.000 1.146 276 P CA 1.298 64.474 63.100 0.127 0.000 0.808 276 P CB 0.046 31.789 31.700 0.072 0.000 0.779 277 T N -4.328 110.286 114.554 0.100 0.000 3.088 277 T HA 0.074 4.424 4.350 0.000 0.000 0.259 277 T C 1.465 176.200 174.700 0.058 0.000 1.122 277 T CA 0.494 62.639 62.100 0.075 0.000 1.095 277 T CB -0.763 68.139 68.868 0.056 0.000 0.930 277 T HN 0.079 nan 8.240 nan 0.000 0.508 278 L N -0.382 120.879 121.223 0.062 0.000 2.640 278 L HA 0.342 4.682 4.340 0.000 0.000 0.230 278 L C 1.087 177.940 176.870 -0.028 0.000 1.123 278 L CA -0.395 54.419 54.840 -0.044 0.000 0.900 278 L CB 0.109 42.028 42.059 -0.233 0.000 1.146 278 L HN 0.058 nan 8.230 nan 0.000 0.484 279 R N 0.866 121.418 120.500 0.087 0.000 2.594 279 R HA 0.184 4.524 4.340 0.000 0.000 0.272 279 R C -2.175 174.176 176.300 0.085 0.000 1.074 279 R CA -1.611 54.559 56.100 0.118 0.000 1.105 279 R CB -0.013 30.396 30.300 0.181 0.000 1.008 279 R HN -0.129 nan 8.270 nan 0.000 0.472 280 P HA 0.007 nan 4.420 nan 0.000 0.272 280 P C -0.588 176.758 177.300 0.077 0.000 1.223 280 P CA -0.383 62.755 63.100 0.063 0.000 0.784 280 P CB 0.867 32.603 31.700 0.060 0.000 0.923 281 S N 0.279 116.015 115.700 0.060 0.000 2.603 281 S HA 0.118 4.588 4.470 0.000 0.000 0.268 281 S C 1.375 176.000 174.600 0.041 0.000 1.317 281 S CA -0.546 57.691 58.200 0.062 0.000 1.012 281 S CB 0.047 63.270 63.200 0.037 0.000 0.926 281 S HN 0.206 nan 8.310 nan 0.000 0.539 282 V N 1.840 121.777 119.914 0.038 0.000 2.252 282 V HA -0.221 3.899 4.120 0.000 0.000 0.249 282 V C 3.044 179.107 176.094 -0.051 0.000 1.056 282 V CA 2.311 64.595 62.300 -0.028 0.000 1.022 282 V CB -2.166 29.610 31.823 -0.079 0.000 0.641 282 V HN 1.032 nan 8.190 nan 0.000 0.445 283 A N -0.251 122.546 122.820 -0.038 0.000 1.940 283 A HA -0.254 4.066 4.320 0.000 0.000 0.219 283 A C 2.189 179.752 177.584 -0.036 0.000 1.176 283 A CA 1.992 54.002 52.037 -0.044 0.000 0.631 283 A CB -0.554 18.428 19.000 -0.031 0.000 0.814 283 A HN 0.663 nan 8.150 nan 0.000 0.446 284 E N -0.338 119.854 120.200 -0.013 0.000 2.274 284 E HA -0.035 4.315 4.350 0.000 0.000 0.194 284 E C 1.811 178.419 176.600 0.013 0.000 0.996 284 E CA 0.430 56.834 56.400 0.006 0.000 0.840 284 E CB -0.165 29.549 29.700 0.023 0.000 0.772 284 E HN 0.631 nan 8.360 nan 0.000 0.491 285 L N 0.382 121.599 121.223 -0.010 0.000 2.005 285 L HA -0.186 4.154 4.340 0.000 0.000 0.207 285 L C 2.196 178.996 176.870 -0.116 0.000 1.072 285 L CA 0.606 55.445 54.840 -0.002 0.000 0.744 285 L CB -0.396 41.645 42.059 -0.030 0.000 0.895 285 L HN 0.238 nan 8.230 nan 0.000 0.433 286 L N 0.093 121.160 121.223 -0.259 0.000 2.043 286 L HA -0.199 4.141 4.340 0.000 0.000 0.212 286 L C 2.693 179.447 176.870 -0.193 0.000 1.075 286 L CA 2.537 57.128 54.840 -0.414 0.000 0.752 286 L CB -1.961 39.932 42.059 -0.276 0.000 0.891 286 L HN 0.480 nan 8.230 nan 0.000 0.432 287 T N -4.075 110.448 114.554 -0.052 0.000 3.148 287 T HA -0.019 4.331 4.350 0.000 0.000 0.253 287 T C 0.672 175.433 174.700 0.103 0.000 1.134 287 T CA -0.370 61.743 62.100 0.022 0.000 1.051 287 T CB -0.350 68.525 68.868 0.011 0.000 0.959 287 T HN 0.153 nan 8.240 nan 0.000 0.525 288 D N 1.586 122.097 120.400 0.183 0.000 2.449 288 D HA 0.026 4.666 4.640 0.000 0.000 0.236 288 D C 1.295 177.749 176.300 0.256 0.000 1.149 288 D CA 0.042 54.188 54.000 0.242 0.000 0.878 288 D CB 0.663 41.662 40.800 0.332 0.000 1.198 288 D HN 0.280 nan 8.370 nan 0.000 0.446 289 E N 2.323 122.628 120.200 0.174 0.000 2.114 289 E HA -0.286 4.064 4.350 0.000 0.000 0.199 289 E C 1.686 178.359 176.600 0.122 0.000 1.008 289 E CA 1.017 57.492 56.400 0.124 0.000 0.810 289 E CB -0.198 29.558 29.700 0.094 0.000 0.739 289 E HN 0.689 nan 8.360 nan 0.000 0.456 290 F N 0.044 119.998 119.950 0.006 0.000 2.115 290 F HA -0.256 4.271 4.527 -0.000 0.000 0.300 290 F C 1.575 177.236 175.800 -0.232 0.000 1.092 290 F CA 1.747 59.657 58.000 -0.150 0.000 1.245 290 F CB -0.326 38.508 39.000 -0.276 0.000 0.995 290 F HN 0.031 nan 8.300 nan 0.000 0.481 291 F N -0.283 119.612 119.950 -0.091 0.000 2.473 291 F HA -0.008 4.519 4.527 0.000 0.000 0.294 291 F C 2.606 178.307 175.800 -0.165 0.000 1.103 291 F CA 1.278 59.163 58.000 -0.191 0.000 1.442 291 F CB -0.869 38.119 39.000 -0.020 0.000 1.097 291 F HN 0.052 nan 8.300 nan 0.000 0.547 292 T N -3.587 111.014 114.554 0.079 0.000 3.037 292 T HA 0.004 4.354 4.350 0.000 0.000 0.251 292 T C 1.996 176.690 174.700 -0.010 0.000 1.079 292 T CA 0.727 62.848 62.100 0.035 0.000 1.067 292 T CB -0.429 68.472 68.868 0.055 0.000 0.948 292 T HN 0.217 nan 8.240 nan 0.000 0.496 293 S N 1.379 117.056 115.700 -0.039 0.000 2.356 293 S HA 0.376 4.846 4.470 0.000 0.000 0.219 293 S C 1.489 176.055 174.600 -0.055 0.000 1.036 293 S CA 0.218 58.397 58.200 -0.036 0.000 0.965 293 S CB -1.065 62.120 63.200 -0.025 0.000 0.864 293 S HN 0.701 nan 8.310 nan 0.000 0.471 294 G N 0.062 108.789 108.800 -0.121 0.000 2.557 294 G HA2 0.435 4.395 3.960 0.000 0.000 0.292 294 G HA3 0.435 4.395 3.960 0.000 0.000 0.292 294 G C -0.945 173.919 174.900 -0.059 0.000 1.237 294 G CA -0.867 44.174 45.100 -0.099 0.000 0.978 294 G HN 0.435 nan 8.290 nan 0.000 0.498 295 Y N 0.428 120.654 120.300 -0.122 0.000 2.442 295 Y HA 0.425 4.975 4.550 0.000 0.000 0.330 295 Y C 0.196 176.031 175.900 -0.108 0.000 1.129 295 Y CA -0.451 57.593 58.100 -0.094 0.000 1.365 295 Y CB 0.545 38.959 38.460 -0.076 0.000 1.233 295 Y HN 0.534 nan 8.280 nan 0.000 0.529 296 A N 9.336 131.690 122.820 -0.776 0.000 2.363 296 A HA 0.514 4.834 4.320 0.000 0.000 0.296 296 A C -2.768 174.358 177.584 -0.763 0.000 1.237 296 A CA -1.701 49.961 52.037 -0.624 0.000 0.773 296 A CB 0.220 19.062 19.000 -0.262 0.000 1.153 296 A HN 0.633 nan 8.150 nan 0.000 0.473 297 P HA 0.220 nan 4.420 nan 0.000 0.271 297 P C 0.445 177.690 177.300 -0.092 0.000 1.218 297 P CA -0.171 62.694 63.100 -0.391 0.000 0.780 297 P CB 0.832 32.381 31.700 -0.251 0.000 0.901 298 M N 0.474 120.060 119.600 -0.025 0.000 2.501 298 M HA 0.065 4.545 4.480 0.000 0.000 0.261 298 M C 0.784 177.189 176.300 0.175 0.000 1.129 298 M CA 1.150 56.507 55.300 0.094 0.000 1.126 298 M CB 0.111 32.738 32.600 0.046 0.000 1.359 298 M HN 0.258 nan 8.290 nan 0.000 0.471 299 R N -0.173 120.326 120.500 -0.003 0.000 2.795 299 R HA 0.723 5.063 4.340 0.000 0.000 0.275 299 R C -1.623 174.445 176.300 -0.386 0.000 0.981 299 R CA -0.308 55.730 56.100 -0.102 0.000 0.917 299 R CB 1.724 32.008 30.300 -0.027 0.000 1.202 299 R HN 0.039 nan 8.270 nan 0.000 0.469 300 L N 3.452 124.379 121.223 -0.494 0.000 2.386 300 L HA 0.628 4.968 4.340 0.000 0.000 0.271 300 L C -2.060 174.696 176.870 -0.190 0.000 0.993 300 L CA -2.031 52.538 54.840 -0.452 0.000 0.819 300 L CB 2.400 44.001 42.059 -0.764 0.000 1.294 300 L HN 0.497 nan 8.230 nan 0.000 0.414 301 P HA 0.110 nan 4.420 nan 0.000 0.274 301 P C 0.508 177.799 177.300 -0.015 0.000 1.246 301 P CA -0.341 62.730 63.100 -0.049 0.000 0.795 301 P CB 0.679 32.355 31.700 -0.039 0.000 1.006 302 T N -3.265 111.295 114.554 0.009 0.000 2.995 302 T HA -0.127 4.223 4.350 0.000 0.000 0.269 302 T C 1.778 176.495 174.700 0.029 0.000 1.091 302 T CA 1.230 63.348 62.100 0.031 0.000 1.128 302 T CB -1.134 67.752 68.868 0.029 0.000 0.891 302 T HN 0.510 nan 8.240 nan 0.000 0.492 303 S N 0.977 116.685 115.700 0.013 0.000 2.420 303 S HA -0.177 4.293 4.470 0.000 0.000 0.237 303 S C 2.080 176.693 174.600 0.022 0.000 1.023 303 S CA 0.940 59.146 58.200 0.011 0.000 0.991 303 S CB -1.578 61.621 63.200 -0.001 0.000 0.792 303 S HN 0.675 nan 8.310 nan 0.000 0.488 304 C N 1.124 120.444 119.300 0.034 0.000 2.422 304 C HA 0.156 4.616 4.460 0.000 0.000 0.286 304 C C 2.431 177.475 174.990 0.091 0.000 1.412 304 C CA 0.310 59.368 59.018 0.067 0.000 1.786 304 C CB -1.794 26.001 27.740 0.092 0.000 1.835 304 C HN 0.610 nan 8.230 nan 0.000 0.533 305 L N 0.921 122.187 121.223 0.071 0.000 2.275 305 L HA -0.097 4.243 4.340 0.000 0.000 0.215 305 L C 2.487 179.373 176.870 0.027 0.000 1.119 305 L CA 1.939 56.809 54.840 0.051 0.000 0.790 305 L CB -0.349 41.735 42.059 0.040 0.000 0.919 305 L HN 0.622 nan 8.230 nan 0.000 0.443 306 T N -5.170 109.397 114.554 0.022 0.000 3.177 306 T HA 0.253 4.603 4.350 0.000 0.000 0.262 306 T C 0.273 174.975 174.700 0.003 0.000 0.959 306 T CA 0.375 62.480 62.100 0.007 0.000 0.996 306 T CB 0.152 69.023 68.868 0.004 0.000 1.185 306 T HN -0.034 nan 8.240 nan 0.000 0.486 307 V N -0.337 119.581 119.914 0.008 0.000 2.962 307 V HA 0.803 4.923 4.120 0.000 0.000 0.313 307 V C -3.184 172.915 176.094 0.007 0.000 1.099 307 V CA -3.030 59.272 62.300 0.002 0.000 0.971 307 V CB 2.056 33.877 31.823 -0.004 0.000 1.028 307 V HN 0.037 nan 8.190 nan 0.000 0.430 308 P HA 0.298 nan 4.420 nan 0.000 0.269 308 P C -2.631 174.664 177.300 -0.007 0.000 1.209 308 P CA -0.674 62.428 63.100 0.003 0.000 0.776 308 P CB -0.253 31.445 31.700 -0.003 0.000 0.876 309 P HA 0.239 nan 4.420 nan 0.000 0.276 309 P C -1.362 175.922 177.300 -0.026 0.000 1.244 309 P CA -0.526 62.560 63.100 -0.024 0.000 0.801 309 P CB 1.527 33.204 31.700 -0.038 0.000 1.006 310 R N 0.000 120.482 120.500 -0.031 0.000 2.786 310 R HA 0.000 4.340 4.340 0.000 0.000 0.208 310 R CA 0.000 56.077 56.100 -0.038 0.000 0.921 310 R CB 0.000 30.280 30.300 -0.034 0.000 0.687 310 R HN 0.000 nan 8.270 nan 0.000 0.535