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 1lde_1_A DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGVGLSVIMG CKAAGAARII GVDINKDKFA KAKEVGATEC VNPQDYKKPI DATA SEQUENCE QEVLTEMSNG GVDFSFEVIG RLDTMVTALS CCQEAYGVSV IVGVPPDSQN DATA SEQUENCE LSMNPMLLLS GRTWKGAIFG GFKSKDSVPK LVADFMAKKF ALDPLITHVL DATA SEQUENCE PFEKINEGFD LLRSGESIRT ILTF 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.590 174.600 -0.016 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 1 S CB 0.000 63.202 63.200 0.003 0.000 0.593 2 T N 1.411 115.953 114.554 -0.021 0.000 3.065 2 T HA 0.655 5.021 4.350 0.026 0.000 0.252 2 T C 0.838 175.512 174.700 -0.044 0.000 1.099 2 T CA 0.680 62.751 62.100 -0.049 0.000 1.063 2 T CB -0.128 68.688 68.868 -0.087 0.000 0.948 2 T HN 0.881 nan 8.240 nan 0.000 0.506 3 A N 1.003 123.808 122.820 -0.025 0.000 2.561 3 A HA 0.486 4.822 4.320 0.026 0.000 0.234 3 A C 1.762 179.329 177.584 -0.028 0.000 1.055 3 A CA 0.311 52.335 52.037 -0.022 0.000 0.756 3 A CB -1.099 17.893 19.000 -0.014 0.000 0.986 3 A HN 1.457 nan 8.150 nan 0.000 0.505 4 G N 1.027 109.808 108.800 -0.031 0.000 2.155 4 G HA2 -0.252 3.724 3.960 0.026 0.000 0.257 4 G HA3 -0.252 3.724 3.960 0.026 0.000 0.257 4 G C 0.076 174.955 174.900 -0.035 0.000 0.983 4 G CA 1.165 46.246 45.100 -0.031 0.000 0.676 4 G HN 0.972 nan 8.290 nan 0.000 0.528 5 K N -0.773 119.601 120.400 -0.043 0.000 2.469 5 K HA 0.641 4.976 4.320 0.026 0.000 0.254 5 K C 0.204 176.766 176.600 -0.063 0.000 0.939 5 K CA -1.038 55.221 56.287 -0.047 0.000 0.812 5 K CB 2.793 35.265 32.500 -0.047 0.000 1.301 5 K HN 0.062 nan 8.250 nan 0.000 0.433 6 V N 3.008 122.890 119.914 -0.055 0.000 2.763 6 V HA 0.077 4.213 4.120 0.026 0.000 0.306 6 V C 0.348 176.389 176.094 -0.088 0.000 1.059 6 V CA 0.250 62.514 62.300 -0.061 0.000 1.138 6 V CB 0.079 31.881 31.823 -0.035 0.000 0.940 6 V HN 0.556 nan 8.190 nan 0.000 0.489 7 I N 4.065 124.562 120.570 -0.122 0.000 2.562 7 I HA 0.468 4.654 4.170 0.026 0.000 0.301 7 I C 0.034 176.089 176.117 -0.103 0.000 1.003 7 I CA -0.779 60.410 61.300 -0.186 0.000 1.127 7 I CB 1.900 39.654 38.000 -0.409 0.000 1.304 7 I HN 0.538 nan 8.210 nan 0.000 0.446 8 K N 4.337 124.693 120.400 -0.073 0.000 2.221 8 K HA 0.727 5.063 4.320 0.026 0.000 0.258 8 K C -1.136 175.478 176.600 0.023 0.000 0.944 8 K CA -0.460 55.827 56.287 0.000 0.000 0.823 8 K CB 1.821 34.331 32.500 0.017 0.000 1.113 8 K HN 0.821 nan 8.250 nan 0.000 0.431 9 C N -0.750 118.607 119.300 0.095 0.000 3.259 9 C HA 0.451 4.926 4.460 0.026 0.000 0.344 9 C C -1.486 173.624 174.990 0.200 0.000 1.401 9 C CA -1.402 57.712 59.018 0.159 0.000 1.219 9 C CB 0.799 28.677 27.740 0.230 0.000 1.521 9 C HN 0.715 nan 8.230 nan 0.000 0.455 10 K N 1.030 121.585 120.400 0.258 0.000 2.143 10 K HA 0.750 5.086 4.320 0.026 0.000 0.272 10 K C -0.220 176.626 176.600 0.410 0.000 1.001 10 K CA 0.207 56.675 56.287 0.301 0.000 0.915 10 K CB 1.781 34.477 32.500 0.327 0.000 1.047 10 K HN 1.114 nan 8.250 nan 0.000 0.458 11 A N 1.140 124.177 122.820 0.361 0.000 2.549 11 A HA 0.662 4.997 4.320 0.026 0.000 0.297 11 A C -1.543 176.198 177.584 0.262 0.000 1.061 11 A CA -0.791 51.464 52.037 0.363 0.000 0.690 11 A CB 1.727 20.809 19.000 0.137 0.000 1.287 11 A HN 0.664 nan 8.150 nan 0.000 0.402 12 A N 1.413 124.406 122.820 0.289 0.000 2.294 12 A HA 0.598 4.933 4.320 0.026 0.000 0.316 12 A C -0.252 177.396 177.584 0.107 0.000 1.359 12 A CA -0.308 51.781 52.037 0.086 0.000 0.956 12 A CB -0.195 18.726 19.000 -0.132 0.000 1.155 12 A HN 1.188 nan 8.150 nan 0.000 0.544 13 V N 3.079 122.983 119.914 -0.016 0.000 2.567 13 V HA 0.316 4.452 4.120 0.026 0.000 0.289 13 V C -0.101 175.842 176.094 -0.252 0.000 1.049 13 V CA -0.546 61.593 62.300 -0.268 0.000 0.969 13 V CB 1.448 32.863 31.823 -0.680 0.000 0.995 13 V HN 0.765 nan 8.190 nan 0.000 0.471 14 L N 3.696 124.733 121.223 -0.311 0.000 2.277 14 L HA 0.427 4.783 4.340 0.026 0.000 0.284 14 L C -0.084 176.596 176.870 -0.315 0.000 1.028 14 L CA 0.261 54.926 54.840 -0.292 0.000 0.835 14 L CB 0.799 42.691 42.059 -0.279 0.000 1.215 14 L HN 0.738 nan 8.230 nan 0.000 0.425 15 W N 2.929 124.177 121.300 -0.088 0.000 2.640 15 W HA 0.149 4.826 4.660 0.028 0.000 0.268 15 W C 0.483 176.966 176.519 -0.060 0.000 1.263 15 W CA 0.181 57.495 57.345 -0.051 0.000 1.344 15 W CB 0.448 29.882 29.460 -0.042 0.000 1.093 15 W HN 0.570 nan 8.180 nan 0.000 0.603 16 E N 0.145 120.402 120.200 0.096 0.000 2.390 16 E HA 0.150 4.515 4.350 0.026 0.000 0.280 16 E C -0.826 175.740 176.600 -0.057 0.000 0.992 16 E CA -0.973 55.445 56.400 0.030 0.000 0.790 16 E CB 0.992 30.727 29.700 0.058 0.000 1.248 16 E HN 0.110 nan 8.360 nan 0.000 0.447 17 E N 1.621 121.784 120.200 -0.061 0.000 2.422 17 E HA 0.048 4.414 4.350 0.026 0.000 0.260 17 E C -0.527 176.016 176.600 -0.094 0.000 1.108 17 E CA -0.244 56.100 56.400 -0.094 0.000 0.943 17 E CB 0.485 30.143 29.700 -0.070 0.000 0.961 17 E HN 0.620 nan 8.360 nan 0.000 0.443 18 K N -0.684 119.647 120.400 -0.114 0.000 3.341 18 K HA -0.132 4.204 4.320 0.026 0.000 0.305 18 K C -0.953 175.577 176.600 -0.116 0.000 1.270 18 K CA 1.336 57.566 56.287 -0.096 0.000 0.897 18 K CB -0.825 31.642 32.500 -0.055 0.000 1.264 18 K HN 0.488 nan 8.250 nan 0.000 0.468 19 K N -0.208 120.091 120.400 -0.167 0.000 2.281 19 K HA 0.501 4.836 4.320 0.026 0.000 0.242 19 K C -2.535 173.899 176.600 -0.276 0.000 0.971 19 K CA -2.268 53.924 56.287 -0.158 0.000 0.834 19 K CB 1.035 33.470 32.500 -0.108 0.000 1.181 19 K HN -0.256 nan 8.250 nan 0.000 0.435 20 P HA 0.093 nan 4.420 nan 0.000 0.270 20 P C -0.471 176.678 177.300 -0.252 0.000 1.223 20 P CA 0.003 62.984 63.100 -0.198 0.000 0.785 20 P CB 0.226 31.884 31.700 -0.070 0.000 0.923 21 F N -0.354 119.479 119.950 -0.195 0.000 2.410 21 F HA 0.273 4.816 4.527 0.027 0.000 0.334 21 F C 1.394 177.135 175.800 -0.097 0.000 1.134 21 F CA 0.247 58.139 58.000 -0.179 0.000 1.227 21 F CB 0.463 39.310 39.000 -0.255 0.000 1.194 21 F HN 0.080 nan 8.300 nan 0.000 0.571 22 S N 3.929 119.720 115.700 0.150 0.000 2.520 22 S HA 0.446 4.932 4.470 0.026 0.000 0.324 22 S C -0.518 174.143 174.600 0.101 0.000 1.069 22 S CA -0.804 57.483 58.200 0.145 0.000 1.121 22 S CB -0.305 63.077 63.200 0.304 0.000 0.971 22 S HN 0.394 nan 8.310 nan 0.000 0.463 23 I N 5.394 125.978 120.570 0.025 0.000 2.494 23 I HA 0.237 4.423 4.170 0.026 0.000 0.289 23 I C 0.743 176.898 176.117 0.064 0.000 1.106 23 I CA 0.681 61.969 61.300 -0.018 0.000 1.369 23 I CB -0.380 37.550 38.000 -0.118 0.000 1.410 23 I HN 0.714 nan 8.210 nan 0.000 0.523 24 E N 4.534 124.799 120.200 0.109 0.000 2.450 24 E HA 0.335 4.701 4.350 0.026 0.000 0.272 24 E C -0.902 175.783 176.600 0.141 0.000 0.967 24 E CA -0.897 55.586 56.400 0.138 0.000 0.818 24 E CB 2.226 32.051 29.700 0.208 0.000 1.401 24 E HN 0.489 nan 8.360 nan 0.000 0.450 25 E N 1.319 121.600 120.200 0.135 0.000 2.283 25 E HA 0.367 4.733 4.350 0.026 0.000 0.278 25 E C -0.850 175.833 176.600 0.138 0.000 1.027 25 E CA -0.555 55.923 56.400 0.130 0.000 0.843 25 E CB 1.209 30.971 29.700 0.105 0.000 1.062 25 E HN 0.337 nan 8.360 nan 0.000 0.401 26 V N 0.434 120.434 119.914 0.143 0.000 3.160 26 V HA 0.601 4.737 4.120 0.026 0.000 0.310 26 V C -1.197 174.984 176.094 0.145 0.000 1.181 26 V CA -0.959 61.433 62.300 0.153 0.000 1.047 26 V CB 1.949 33.875 31.823 0.172 0.000 1.068 26 V HN 0.754 nan 8.190 nan 0.000 0.441 27 E N 0.872 121.158 120.200 0.142 0.000 2.176 27 E HA 0.650 5.016 4.350 0.026 0.000 0.267 27 E C -1.432 175.224 176.600 0.093 0.000 0.893 27 E CA -0.777 55.678 56.400 0.092 0.000 0.761 27 E CB 2.420 32.154 29.700 0.058 0.000 1.133 27 E HN 0.606 nan 8.360 nan 0.000 0.409 28 V N 2.739 122.671 119.914 0.030 0.000 2.328 28 V HA 0.405 4.541 4.120 0.026 0.000 0.278 28 V C 0.443 176.480 176.094 -0.095 0.000 1.021 28 V CA -0.717 61.544 62.300 -0.066 0.000 0.838 28 V CB 0.876 32.685 31.823 -0.024 0.000 0.999 28 V HN 0.825 nan 8.190 nan 0.000 0.447 29 A N 8.714 131.465 122.820 -0.114 0.000 2.429 29 A HA 0.594 4.930 4.320 0.026 0.000 0.242 29 A C -2.056 175.477 177.584 -0.085 0.000 1.088 29 A CA -0.828 51.160 52.037 -0.082 0.000 0.784 29 A CB -0.184 18.775 19.000 -0.069 0.000 1.038 29 A HN 0.637 nan 8.150 nan 0.000 0.501 30 P HA 0.290 nan 4.420 nan 0.000 0.274 30 P C -2.700 174.568 177.300 -0.054 0.000 1.246 30 P CA -1.452 61.614 63.100 -0.056 0.000 0.795 30 P CB -0.344 31.329 31.700 -0.046 0.000 1.006 31 P HA 0.210 nan 4.420 nan 0.000 0.275 31 P C -0.235 177.039 177.300 -0.043 0.000 1.227 31 P CA 0.143 63.217 63.100 -0.043 0.000 0.781 31 P CB 1.034 32.714 31.700 -0.033 0.000 0.906 32 K N 1.067 121.442 120.400 -0.041 0.000 2.632 32 K HA 0.597 4.933 4.320 0.026 0.000 0.267 32 K C 0.261 176.831 176.600 -0.051 0.000 1.028 32 K CA -0.925 55.338 56.287 -0.040 0.000 1.045 32 K CB 0.380 32.863 32.500 -0.029 0.000 1.400 32 K HN 0.457 nan 8.250 nan 0.000 0.522 33 A N 1.510 124.296 122.820 -0.057 0.000 2.567 33 A HA -0.026 4.310 4.320 0.026 0.000 0.240 33 A C -0.160 177.382 177.584 -0.070 0.000 1.053 33 A CA 0.457 52.413 52.037 -0.135 0.000 0.755 33 A CB -0.598 18.355 19.000 -0.079 0.000 0.978 33 A HN 0.872 nan 8.150 nan 0.000 0.507 34 H N -0.127 118.929 119.070 -0.024 0.000 2.899 34 H HA -0.129 4.442 4.556 0.025 0.000 0.282 34 H C -0.065 175.245 175.328 -0.030 0.000 1.198 34 H CA 1.574 57.607 56.048 -0.025 0.000 1.140 34 H CB -1.559 28.187 29.762 -0.026 0.000 1.317 34 H HN 0.905 nan 8.280 nan 0.000 0.375 35 E N 0.105 120.322 120.200 0.029 0.000 2.221 35 E HA 0.656 5.022 4.350 0.026 0.000 0.268 35 E C -0.143 176.454 176.600 -0.005 0.000 0.933 35 E CA -1.014 55.390 56.400 0.006 0.000 0.809 35 E CB 2.848 32.538 29.700 -0.016 0.000 1.190 35 E HN -0.035 nan 8.360 nan 0.000 0.406 36 V N 1.929 121.841 119.914 -0.004 0.000 2.525 36 V HA 0.347 4.483 4.120 0.026 0.000 0.299 36 V C -0.430 175.665 176.094 0.002 0.000 1.034 36 V CA -0.802 61.497 62.300 -0.003 0.000 0.863 36 V CB 1.672 33.495 31.823 0.000 0.000 0.999 36 V HN 0.557 nan 8.190 nan 0.000 0.423 37 R N 4.419 124.924 120.500 0.009 0.000 2.265 37 R HA 0.755 5.111 4.340 0.026 0.000 0.319 37 R C -1.207 175.119 176.300 0.043 0.000 1.006 37 R CA -0.345 55.775 56.100 0.033 0.000 0.880 37 R CB 0.899 31.225 30.300 0.043 0.000 1.077 37 R HN 0.716 nan 8.270 nan 0.000 0.454 38 I N 3.179 123.764 120.570 0.025 0.000 2.646 38 I HA 0.291 4.476 4.170 0.026 0.000 0.299 38 I C -0.259 175.751 176.117 -0.179 0.000 1.036 38 I CA -0.870 60.400 61.300 -0.049 0.000 1.074 38 I CB 2.098 40.055 38.000 -0.072 0.000 1.258 38 I HN 0.439 nan 8.210 nan 0.000 0.430 39 K N 5.906 126.112 120.400 -0.323 0.000 2.263 39 K HA 0.362 4.697 4.320 0.026 0.000 0.282 39 K C -0.671 175.589 176.600 -0.566 0.000 1.089 39 K CA -0.734 55.122 56.287 -0.718 0.000 0.907 39 K CB 0.781 32.937 32.500 -0.575 0.000 1.148 39 K HN 0.475 nan 8.250 nan 0.000 0.470 40 M N 4.352 123.501 119.600 -0.752 0.000 2.238 40 M HA -0.009 4.486 4.480 0.026 0.000 0.350 40 M C 0.281 176.187 176.300 -0.658 0.000 1.321 40 M CA 0.317 55.143 55.300 -0.790 0.000 1.097 40 M CB 1.300 33.139 32.600 -1.268 0.000 1.713 40 M HN 0.497 nan 8.290 nan 0.000 0.455 41 V N 2.979 122.728 119.914 -0.276 0.000 3.048 41 V HA 0.515 4.650 4.120 0.026 0.000 0.241 41 V C 0.310 176.524 176.094 0.200 0.000 1.129 41 V CA 0.810 63.098 62.300 -0.020 0.000 1.128 41 V CB 0.096 31.899 31.823 -0.033 0.000 0.849 41 V HN 0.900 nan 8.190 nan 0.000 0.475 42 A N -0.999 121.931 122.820 0.183 0.000 2.547 42 A HA 0.723 5.059 4.320 0.026 0.000 0.297 42 A C -0.719 176.996 177.584 0.219 0.000 1.056 42 A CA -0.141 52.032 52.037 0.226 0.000 0.688 42 A CB 2.061 21.116 19.000 0.091 0.000 1.282 42 A HN 0.020 nan 8.150 nan 0.000 0.400 43 T N 0.447 115.147 114.554 0.243 0.000 2.952 43 T HA 0.657 5.022 4.350 0.026 0.000 0.305 43 T C 0.107 174.905 174.700 0.164 0.000 1.064 43 T CA 0.352 62.588 62.100 0.227 0.000 1.008 43 T CB 1.247 70.359 68.868 0.406 0.000 1.078 43 T HN 1.665 nan 8.240 nan 0.000 0.459 44 G N 2.640 111.501 108.800 0.101 0.000 2.437 44 G HA2 0.644 4.619 3.960 0.026 0.000 0.319 44 G HA3 0.644 4.619 3.960 0.026 0.000 0.319 44 G C -0.434 174.515 174.900 0.082 0.000 1.158 44 G CA -0.748 44.387 45.100 0.058 0.000 0.899 44 G HN 0.834 nan 8.290 nan 0.000 0.502 45 I N 1.189 121.751 120.570 -0.014 0.000 2.269 45 I HA 0.150 4.335 4.170 0.026 0.000 0.293 45 I C 0.461 176.514 176.117 -0.107 0.000 1.106 45 I CA -0.339 60.893 61.300 -0.114 0.000 1.248 45 I CB 0.512 38.230 38.000 -0.469 0.000 1.444 45 I HN 0.312 nan 8.210 nan 0.000 0.497 46 C N 6.132 125.429 119.300 -0.004 0.000 2.466 46 C HA 0.285 4.761 4.460 0.026 0.000 0.379 46 C C 2.074 177.082 174.990 0.030 0.000 1.251 46 C CA -0.577 58.465 59.018 0.040 0.000 2.263 46 C CB 1.028 28.850 27.740 0.137 0.000 2.511 46 C HN 0.935 nan 8.230 nan 0.000 0.573 47 R N 2.391 122.873 120.500 -0.029 0.000 2.193 47 R HA -0.044 4.312 4.340 0.026 0.000 0.229 47 R C 1.986 178.084 176.300 -0.337 0.000 1.110 47 R CA 2.303 58.307 56.100 -0.160 0.000 0.988 47 R CB -0.496 29.709 30.300 -0.158 0.000 0.871 47 R HN 0.815 nan 8.270 nan 0.000 0.458 48 S N 0.754 116.374 115.700 -0.133 0.000 2.402 48 S HA -0.090 4.396 4.470 0.026 0.000 0.229 48 S C 1.076 175.740 174.600 0.106 0.000 1.021 48 S CA 1.233 59.401 58.200 -0.054 0.000 0.974 48 S CB -0.223 62.987 63.200 0.018 0.000 0.800 48 S HN 0.445 nan 8.310 nan 0.000 0.484 49 D N 1.420 121.973 120.400 0.255 0.000 2.097 49 D HA -0.124 4.532 4.640 0.026 0.000 0.195 49 D C 1.650 178.188 176.300 0.397 0.000 0.989 49 D CA 1.183 55.402 54.000 0.365 0.000 0.827 49 D CB -0.451 40.717 40.800 0.614 0.000 0.966 49 D HN 0.306 nan 8.370 nan 0.000 0.456 50 D N -0.017 120.654 120.400 0.451 0.000 2.182 50 D HA -0.175 4.480 4.640 0.026 0.000 0.201 50 D C 1.825 178.235 176.300 0.184 0.000 0.986 50 D CA 1.012 55.240 54.000 0.380 0.000 0.847 50 D CB 0.006 40.977 40.800 0.284 0.000 0.942 50 D HN 0.181 nan 8.370 nan 0.000 0.467 51 H N -0.709 118.444 119.070 0.138 0.000 2.421 51 H HA -0.033 4.538 4.556 0.026 0.000 0.298 51 H C 2.233 177.562 175.328 0.001 0.000 1.087 51 H CA 0.944 57.030 56.048 0.063 0.000 1.330 51 H CB -0.404 29.390 29.762 0.054 0.000 1.388 51 H HN 0.143 nan 8.280 nan 0.000 0.526 52 V N 0.201 120.160 119.914 0.074 0.000 2.548 52 V HA -0.140 3.996 4.120 0.026 0.000 0.249 52 V C 2.620 178.661 176.094 -0.089 0.000 1.055 52 V CA 0.943 63.190 62.300 -0.088 0.000 1.065 52 V CB -0.490 31.135 31.823 -0.330 0.000 0.681 52 V HN 0.185 nan 8.190 nan 0.000 0.462 53 V N 0.985 120.855 119.914 -0.074 0.000 2.379 53 V HA -0.159 3.977 4.120 0.026 0.000 0.245 53 V C 2.581 178.629 176.094 -0.077 0.000 1.044 53 V CA 2.104 64.310 62.300 -0.156 0.000 1.036 53 V CB -0.594 31.095 31.823 -0.223 0.000 0.664 53 V HN 0.740 nan 8.190 nan 0.000 0.453 54 S N -0.268 115.437 115.700 0.008 0.000 2.489 54 S HA 0.215 4.700 4.470 0.026 0.000 0.228 54 S C 1.727 176.334 174.600 0.012 0.000 0.995 54 S CA 1.003 59.220 58.200 0.027 0.000 0.934 54 S CB 0.543 63.800 63.200 0.093 0.000 0.771 54 S HN 1.101 nan 8.310 nan 0.000 0.522 55 G N 0.238 109.040 108.800 0.003 0.000 2.232 55 G HA2 -0.298 3.678 3.960 0.026 0.000 0.226 55 G HA3 -0.298 3.678 3.960 0.026 0.000 0.226 55 G C 0.925 175.816 174.900 -0.015 0.000 0.996 55 G CA 0.465 45.557 45.100 -0.013 0.000 0.626 55 G HN 0.466 nan 8.290 nan 0.000 0.509 56 T N -0.099 114.448 114.554 -0.011 0.000 2.684 56 T HA 0.004 4.369 4.350 0.026 0.000 0.267 56 T C 0.877 175.522 174.700 -0.091 0.000 1.036 56 T CA 1.625 63.668 62.100 -0.094 0.000 1.148 56 T CB 0.010 68.734 68.868 -0.240 0.000 0.863 56 T HN 0.477 nan 8.240 nan 0.000 0.436 57 L N 2.469 123.692 121.223 0.001 0.000 2.276 57 L HA 0.481 4.836 4.340 0.026 0.000 0.286 57 L C -0.866 176.016 176.870 0.020 0.000 1.024 57 L CA -0.666 54.194 54.840 0.034 0.000 0.826 57 L CB 1.051 43.194 42.059 0.139 0.000 1.211 57 L HN -0.128 nan 8.230 nan 0.000 0.422 58 V N 4.467 124.387 119.914 0.010 0.000 2.465 58 V HA 0.678 4.814 4.120 0.026 0.000 0.279 58 V C 0.319 176.419 176.094 0.011 0.000 1.045 58 V CA -0.190 62.107 62.300 -0.005 0.000 0.938 58 V CB 1.307 33.123 31.823 -0.012 0.000 0.986 58 V HN 0.874 nan 8.190 nan 0.000 0.467 59 T N 5.662 120.204 114.554 -0.020 0.000 2.885 59 T HA 0.490 4.856 4.350 0.026 0.000 0.322 59 T C -3.013 171.621 174.700 -0.110 0.000 1.387 59 T CA -1.184 60.907 62.100 -0.016 0.000 1.041 59 T CB 2.179 71.101 68.868 0.090 0.000 1.287 59 T HN 0.439 nan 8.240 nan 0.000 0.491 60 P HA 0.308 nan 4.420 nan 0.000 0.264 60 P C -0.704 176.402 177.300 -0.323 0.000 1.193 60 P CA -0.168 62.682 63.100 -0.417 0.000 0.763 60 P CB 0.254 31.421 31.700 -0.888 0.000 0.810 61 L N 5.176 126.341 121.223 -0.096 0.000 2.352 61 L HA 0.529 4.884 4.340 0.026 0.000 0.269 61 L C -1.764 175.246 176.870 0.234 0.000 1.034 61 L CA -2.308 52.564 54.840 0.053 0.000 0.806 61 L CB 1.077 43.139 42.059 0.007 0.000 1.244 61 L HN 0.251 nan 8.230 nan 0.000 0.447 62 P HA 0.213 nan 4.420 nan 0.000 0.272 62 P C -0.929 176.364 177.300 -0.011 0.000 1.240 62 P CA -0.161 62.931 63.100 -0.014 0.000 0.791 62 P CB 2.077 33.653 31.700 -0.206 0.000 0.978 63 V N 1.100 120.920 119.914 -0.157 0.000 3.188 63 V HA 0.414 4.550 4.120 0.026 0.000 0.305 63 V C -0.960 175.019 176.094 -0.191 0.000 1.232 63 V CA -1.125 61.109 62.300 -0.110 0.000 1.043 63 V CB 2.336 34.120 31.823 -0.065 0.000 1.068 63 V HN 0.337 nan 8.190 nan 0.000 0.439 64 I N 4.326 124.767 120.570 -0.216 0.000 2.306 64 I HA 0.567 4.752 4.170 0.026 0.000 0.288 64 I C 0.696 176.776 176.117 -0.062 0.000 1.036 64 I CA -0.118 61.044 61.300 -0.229 0.000 1.221 64 I CB 1.254 38.870 38.000 -0.639 0.000 1.385 64 I HN 0.828 nan 8.210 nan 0.000 0.472 65 A N 4.934 127.762 122.820 0.013 0.000 2.336 65 A HA 0.869 5.205 4.320 0.026 0.000 0.278 65 A C 0.513 177.837 177.584 -0.434 0.000 1.371 65 A CA 0.154 52.117 52.037 -0.122 0.000 0.842 65 A CB 0.155 19.085 19.000 -0.116 0.000 1.363 65 A HN 0.970 nan 8.150 nan 0.000 0.517 66 G N -1.648 106.732 108.800 -0.700 0.000 3.209 66 G HA2 0.246 4.222 3.960 0.026 0.000 0.686 66 G HA3 0.246 4.222 3.960 0.026 0.000 0.686 66 G C -0.303 174.508 174.900 -0.148 0.000 1.065 66 G CA 0.303 44.733 45.100 -1.116 0.000 0.812 66 G HN 2.171 nan 8.290 nan 0.000 0.573 67 H N 0.050 119.028 119.070 -0.155 0.000 3.854 67 H HA 0.269 4.839 4.556 0.024 0.000 0.264 67 H C 0.256 175.610 175.328 0.044 0.000 1.170 67 H CA 0.438 56.446 56.048 -0.067 0.000 1.167 67 H CB 0.718 30.328 29.762 -0.252 0.000 1.558 67 H HN 0.584 nan 8.280 nan 0.000 0.751 68 E N 1.718 121.564 120.200 -0.590 0.000 2.042 68 E HA 0.598 4.963 4.350 0.026 0.000 0.260 68 E C -0.934 175.634 176.600 -0.052 0.000 0.975 68 E CA -0.409 55.856 56.400 -0.225 0.000 0.799 68 E CB 0.430 29.967 29.700 -0.272 0.000 1.131 68 E HN 0.513 nan 8.360 nan 0.000 0.423 69 A N 2.709 125.530 122.820 0.002 0.000 2.568 69 A HA 0.912 5.248 4.320 0.026 0.000 0.291 69 A C -1.598 175.990 177.584 0.006 0.000 1.159 69 A CA -0.250 51.800 52.037 0.022 0.000 0.679 69 A CB 1.677 20.687 19.000 0.018 0.000 1.285 69 A HN 0.552 nan 8.150 nan 0.000 0.428 70 A N -0.952 121.863 122.820 -0.007 0.000 2.520 70 A HA 0.930 5.265 4.320 0.026 0.000 0.298 70 A C -0.123 177.421 177.584 -0.065 0.000 1.051 70 A CA 0.141 52.161 52.037 -0.028 0.000 0.690 70 A CB 1.397 20.384 19.000 -0.021 0.000 1.281 70 A HN 2.498 nan 8.150 nan 0.000 0.402 71 G N -0.210 108.541 108.800 -0.082 0.000 2.706 71 G HA2 0.630 4.606 3.960 0.026 0.000 0.307 71 G HA3 0.630 4.606 3.960 0.026 0.000 0.307 71 G C -1.591 173.250 174.900 -0.098 0.000 1.307 71 G CA -0.545 44.478 45.100 -0.128 0.000 0.790 71 G HN 0.777 nan 8.290 nan 0.000 0.503 72 I N 0.528 121.027 120.570 -0.119 0.000 2.509 72 I HA 0.331 4.517 4.170 0.026 0.000 0.293 72 I C -0.136 175.940 176.117 -0.068 0.000 1.020 72 I CA -1.070 60.184 61.300 -0.078 0.000 1.088 72 I CB 2.365 40.324 38.000 -0.068 0.000 1.267 72 I HN 0.139 nan 8.210 nan 0.000 0.430 73 V N 5.708 125.600 119.914 -0.037 0.000 2.485 73 V HA -0.028 4.108 4.120 0.026 0.000 0.287 73 V C 1.319 177.414 176.094 0.001 0.000 1.022 73 V CA 0.217 62.506 62.300 -0.018 0.000 1.067 73 V CB 0.606 32.423 31.823 -0.010 0.000 0.967 73 V HN 0.849 nan 8.190 nan 0.000 0.479 74 E N 3.807 124.023 120.200 0.027 0.000 2.086 74 E HA -0.024 4.341 4.350 0.026 0.000 0.190 74 E C 0.704 177.330 176.600 0.044 0.000 0.975 74 E CA 1.239 57.682 56.400 0.072 0.000 0.813 74 E CB 0.632 30.449 29.700 0.195 0.000 0.768 74 E HN 0.874 nan 8.360 nan 0.000 0.457 75 S N -0.503 115.215 115.700 0.029 0.000 2.595 75 S HA 0.567 5.052 4.470 0.026 0.000 0.270 75 S C -0.467 174.133 174.600 -0.001 0.000 1.145 75 S CA -0.808 57.397 58.200 0.009 0.000 0.825 75 S CB 0.873 64.074 63.200 0.002 0.000 1.107 75 S HN 0.263 nan 8.310 nan 0.000 0.461 76 I N -1.076 119.486 120.570 -0.013 0.000 2.730 76 I HA 0.917 5.102 4.170 0.026 0.000 0.298 76 I C 0.306 176.400 176.117 -0.038 0.000 1.089 76 I CA -1.058 60.229 61.300 -0.021 0.000 1.041 76 I CB 1.669 39.657 38.000 -0.020 0.000 1.235 76 I HN 0.881 nan 8.210 nan 0.000 0.423 77 G N 2.606 111.376 108.800 -0.050 0.000 2.580 77 G HA2 0.274 4.249 3.960 0.026 0.000 0.278 77 G HA3 0.274 4.249 3.960 0.026 0.000 0.278 77 G C -0.622 174.206 174.900 -0.119 0.000 1.212 77 G CA -0.537 44.517 45.100 -0.077 0.000 0.939 77 G HN 0.874 nan 8.290 nan 0.000 0.513 78 E N -0.859 119.253 120.200 -0.147 0.000 2.414 78 E HA 0.349 4.715 4.350 0.026 0.000 0.263 78 E C 1.394 177.784 176.600 -0.350 0.000 1.000 78 E CA 1.191 57.483 56.400 -0.181 0.000 0.914 78 E CB 0.184 29.791 29.700 -0.154 0.000 0.948 78 E HN 0.971 nan 8.360 nan 0.000 0.444 79 G N 2.530 111.168 108.800 -0.270 0.000 2.225 79 G HA2 -0.281 3.694 3.960 0.026 0.000 0.254 79 G HA3 -0.281 3.694 3.960 0.026 0.000 0.254 79 G C 0.250 175.046 174.900 -0.174 0.000 0.988 79 G CA 0.130 45.031 45.100 -0.332 0.000 0.625 79 G HN 0.537 nan 8.290 nan 0.000 0.527 80 V N 1.852 121.688 119.914 -0.129 0.000 2.655 80 V HA 0.451 4.586 4.120 0.026 0.000 0.300 80 V C 1.662 177.768 176.094 0.020 0.000 1.044 80 V CA 1.574 63.881 62.300 0.012 0.000 1.095 80 V CB 1.376 33.193 31.823 -0.010 0.000 0.952 80 V HN 0.832 nan 8.190 nan 0.000 0.485 81 T N -1.693 112.889 114.554 0.045 0.000 2.969 81 T HA -0.026 4.339 4.350 0.026 0.000 0.258 81 T C 1.321 176.033 174.700 0.021 0.000 0.962 81 T CA 0.493 62.610 62.100 0.028 0.000 0.903 81 T CB 0.151 69.039 68.868 0.034 0.000 1.177 81 T HN 0.706 nan 8.240 nan 0.000 0.511 82 T N 0.927 115.494 114.554 0.023 0.000 3.057 82 T HA 0.412 4.778 4.350 0.026 0.000 0.254 82 T C 0.660 175.365 174.700 0.008 0.000 1.094 82 T CA 0.433 62.541 62.100 0.014 0.000 1.088 82 T CB -0.381 68.494 68.868 0.013 0.000 0.934 82 T HN 0.598 nan 8.240 nan 0.000 0.497 83 V N -2.273 117.645 119.914 0.006 0.000 3.160 83 V HA 0.840 4.976 4.120 0.026 0.000 0.310 83 V C -1.144 174.949 176.094 -0.001 0.000 1.181 83 V CA -1.753 60.547 62.300 0.001 0.000 1.047 83 V CB 2.126 33.948 31.823 -0.002 0.000 1.068 83 V HN 0.189 nan 8.190 nan 0.000 0.441 84 R N 0.572 121.070 120.500 -0.003 0.000 2.774 84 R HA 0.598 4.954 4.340 0.026 0.000 0.272 84 R C -3.061 173.237 176.300 -0.005 0.000 1.000 84 R CA -2.017 54.080 56.100 -0.004 0.000 0.906 84 R CB 2.655 32.953 30.300 -0.004 0.000 1.227 84 R HN 0.523 nan 8.270 nan 0.000 0.468 85 P HA -0.045 nan 4.420 nan 0.000 0.260 85 P C 0.457 177.756 177.300 -0.002 0.000 1.172 85 P CA 1.381 64.481 63.100 -0.001 0.000 0.760 85 P CB 0.502 32.203 31.700 0.001 0.000 0.773 86 G N 2.336 111.134 108.800 -0.004 0.000 2.284 86 G HA2 -0.176 3.800 3.960 0.026 0.000 0.216 86 G HA3 -0.176 3.800 3.960 0.026 0.000 0.216 86 G C 0.012 174.906 174.900 -0.010 0.000 1.009 86 G CA -0.381 44.716 45.100 -0.006 0.000 0.625 86 G HN 0.487 nan 8.290 nan 0.000 0.501 87 D N 1.632 122.026 120.400 -0.010 0.000 2.400 87 D HA 0.389 5.045 4.640 0.026 0.000 0.238 87 D C 0.720 177.009 176.300 -0.017 0.000 1.157 87 D CA 0.428 54.421 54.000 -0.011 0.000 0.889 87 D CB 0.613 41.408 40.800 -0.009 0.000 1.199 87 D HN 0.365 nan 8.370 nan 0.000 0.436 88 K N 0.457 120.848 120.400 -0.016 0.000 2.205 88 K HA 0.463 4.799 4.320 0.026 0.000 0.279 88 K C -0.300 176.289 176.600 -0.019 0.000 1.027 88 K CA -0.680 55.595 56.287 -0.020 0.000 0.932 88 K CB 1.307 33.798 32.500 -0.015 0.000 1.032 88 K HN 0.267 nan 8.250 nan 0.000 0.466 89 V N -0.164 119.734 119.914 -0.026 0.000 3.114 89 V HA 0.613 4.749 4.120 0.026 0.000 0.308 89 V C -0.817 175.263 176.094 -0.024 0.000 1.168 89 V CA -1.118 61.168 62.300 -0.023 0.000 1.015 89 V CB 1.851 33.660 31.823 -0.025 0.000 1.050 89 V HN 0.640 nan 8.190 nan 0.000 0.433 90 I N 2.529 123.088 120.570 -0.018 0.000 2.439 90 I HA 0.506 4.692 4.170 0.026 0.000 0.285 90 I C -2.674 173.430 176.117 -0.023 0.000 1.021 90 I CA -2.086 59.206 61.300 -0.013 0.000 1.091 90 I CB 2.882 40.884 38.000 0.003 0.000 1.242 90 I HN 0.497 nan 8.210 nan 0.000 0.439 91 P HA 0.187 nan 4.420 nan 0.000 0.271 91 P C -0.963 176.309 177.300 -0.046 0.000 1.216 91 P CA -0.045 63.045 63.100 -0.017 0.000 0.771 91 P CB 0.477 32.185 31.700 0.012 0.000 0.864 92 L N 4.537 125.707 121.223 -0.088 0.000 2.277 92 L HA 0.325 4.681 4.340 0.026 0.000 0.284 92 L C 1.498 178.250 176.870 -0.197 0.000 1.028 92 L CA -0.689 54.018 54.840 -0.222 0.000 0.835 92 L CB 0.343 42.266 42.059 -0.227 0.000 1.215 92 L HN 0.394 nan 8.230 nan 0.000 0.425 93 F N 0.431 120.248 119.950 -0.221 0.000 2.250 93 F HA -0.038 4.512 4.527 0.038 0.000 0.301 93 F C 0.752 176.436 175.800 -0.194 0.000 1.077 93 F CA 0.278 58.148 58.000 -0.216 0.000 1.348 93 F CB -0.660 38.207 39.000 -0.221 0.000 1.040 93 F HN 0.268 nan 8.300 nan 0.000 0.509 94 T N 3.865 118.130 114.554 -0.481 0.000 2.786 94 T HA 0.399 4.765 4.350 0.026 0.000 0.283 94 T C -2.551 172.008 174.700 -0.235 0.000 0.992 94 T CA -1.514 60.435 62.100 -0.251 0.000 0.954 94 T CB 1.982 70.691 68.868 -0.264 0.000 0.934 94 T HN -0.123 nan 8.240 nan 0.000 0.440 95 P HA 0.271 nan 4.420 nan 0.000 0.277 95 P C -0.770 176.477 177.300 -0.088 0.000 1.271 95 P CA -0.642 62.389 63.100 -0.116 0.000 0.795 95 P CB 0.751 32.392 31.700 -0.098 0.000 1.101 96 Q N 0.031 119.792 119.800 -0.065 0.000 3.090 96 Q HA 0.216 4.571 4.340 0.026 0.000 0.241 96 Q C 0.738 176.715 176.000 -0.038 0.000 0.958 96 Q CA -0.373 55.408 55.803 -0.036 0.000 0.715 96 Q CB -0.096 28.635 28.738 -0.011 0.000 1.298 96 Q HN 0.616 nan 8.270 nan 0.000 0.468 97 C N 0.466 119.737 119.300 -0.048 0.000 2.432 97 C HA 0.216 4.692 4.460 0.026 0.000 0.282 97 C C 1.699 176.667 174.990 -0.037 0.000 1.388 97 C CA 0.882 59.870 59.018 -0.050 0.000 1.777 97 C CB -1.199 26.505 27.740 -0.061 0.000 1.882 97 C HN 1.016 nan 8.230 nan 0.000 0.520 98 G N 0.591 109.378 108.800 -0.021 0.000 2.196 98 G HA2 -0.352 3.624 3.960 0.026 0.000 0.268 98 G HA3 -0.352 3.624 3.960 0.026 0.000 0.268 98 G C 0.894 175.788 174.900 -0.011 0.000 0.975 98 G CA 1.076 46.171 45.100 -0.009 0.000 0.648 98 G HN 0.659 nan 8.290 nan 0.000 0.538 99 K N -0.769 119.620 120.400 -0.019 0.000 2.435 99 K HA 0.264 4.600 4.320 0.026 0.000 0.199 99 K C 1.840 178.432 176.600 -0.014 0.000 1.153 99 K CA 0.398 56.675 56.287 -0.018 0.000 0.974 99 K CB 0.418 32.900 32.500 -0.030 0.000 0.997 99 K HN 0.682 nan 8.250 nan 0.000 0.547 100 C N 0.448 119.737 119.300 -0.017 0.000 2.633 100 C HA 0.270 4.745 4.460 0.026 0.000 0.345 100 C C 1.671 176.665 174.990 0.007 0.000 1.384 100 C CA -0.750 58.259 59.018 -0.014 0.000 2.418 100 C CB 0.625 28.345 27.740 -0.033 0.000 2.425 100 C HN 0.391 nan 8.230 nan 0.000 0.705 101 R N 0.565 121.072 120.500 0.012 0.000 2.120 101 R HA -0.055 4.300 4.340 0.026 0.000 0.234 101 R C 1.948 178.287 176.300 0.065 0.000 1.123 101 R CA 1.360 57.483 56.100 0.039 0.000 0.975 101 R CB -0.578 29.744 30.300 0.037 0.000 0.866 101 R HN 0.740 nan 8.270 nan 0.000 0.446 102 V N 0.236 120.172 119.914 0.036 0.000 2.379 102 V HA -0.243 3.893 4.120 0.026 0.000 0.245 102 V C 2.438 178.579 176.094 0.079 0.000 1.044 102 V CA 1.410 63.738 62.300 0.046 0.000 1.036 102 V CB -0.391 31.440 31.823 0.013 0.000 0.664 102 V HN 0.436 nan 8.190 nan 0.000 0.453 103 C N 0.043 119.372 119.300 0.047 0.000 2.425 103 C HA -0.092 4.384 4.460 0.026 0.000 0.277 103 C C 2.725 177.753 174.990 0.063 0.000 1.280 103 C CA 0.625 59.671 59.018 0.047 0.000 1.744 103 C CB -0.895 26.855 27.740 0.016 0.000 1.989 103 C HN 0.478 nan 8.230 nan 0.000 0.491 104 K N -0.075 120.363 120.400 0.064 0.000 2.228 104 K HA -0.002 4.333 4.320 0.026 0.000 0.202 104 K C 0.894 177.540 176.600 0.077 0.000 1.051 104 K CA 0.409 56.729 56.287 0.054 0.000 0.960 104 K CB -0.546 31.979 32.500 0.041 0.000 0.743 104 K HN 0.629 nan 8.250 nan 0.000 0.458 105 H N 3.093 122.173 119.070 0.017 0.000 2.764 105 H HA 0.019 4.589 4.556 0.024 0.000 0.341 105 H C -1.696 173.647 175.328 0.025 0.000 1.072 105 H CA -1.341 54.719 56.048 0.020 0.000 1.444 105 H CB 1.539 31.315 29.762 0.022 0.000 1.458 105 H HN -0.147 nan 8.280 nan 0.000 0.572 106 P HA -0.103 nan 4.420 nan 0.000 0.222 106 P C 0.488 177.875 177.300 0.145 0.000 1.147 106 P CA 1.134 64.223 63.100 -0.017 0.000 0.790 106 P CB 0.557 32.189 31.700 -0.113 0.000 0.780 107 E N -0.803 119.666 120.200 0.447 0.000 2.490 107 E HA 0.175 4.540 4.350 0.026 0.000 0.209 107 E C 1.309 178.023 176.600 0.191 0.000 0.971 107 E CA 0.098 56.675 56.400 0.295 0.000 0.988 107 E CB 0.249 30.116 29.700 0.279 0.000 1.029 107 E HN 0.156 nan 8.360 nan 0.000 0.496 108 G N 2.158 111.081 108.800 0.205 0.000 2.507 108 G HA2 0.200 4.176 3.960 0.026 0.000 0.271 108 G HA3 0.200 4.176 3.960 0.026 0.000 0.271 108 G C 0.568 175.530 174.900 0.103 0.000 1.189 108 G CA -0.189 44.944 45.100 0.056 0.000 0.859 108 G HN 0.138 nan 8.290 nan 0.000 0.542 109 N N -0.608 118.161 118.700 0.115 0.000 2.104 109 N HA 0.014 4.769 4.740 0.026 0.000 0.227 109 N C -0.051 175.572 175.510 0.189 0.000 1.321 109 N CA -0.366 52.771 53.050 0.146 0.000 0.877 109 N CB 0.231 38.818 38.487 0.166 0.000 1.117 109 N HN 0.287 nan 8.380 nan 0.000 0.486 110 F N 3.619 123.577 119.950 0.013 0.000 2.661 110 F HA 0.320 4.860 4.527 0.023 0.000 0.356 110 F C 0.594 176.390 175.800 -0.007 0.000 1.244 110 F CA -1.603 56.400 58.000 0.004 0.000 1.290 110 F CB -0.949 38.051 39.000 0.001 0.000 1.677 110 F HN 0.128 nan 8.300 nan 0.000 0.649 111 C N 5.358 124.596 119.300 -0.103 0.000 2.502 111 C HA -0.064 4.412 4.460 0.026 0.000 0.404 111 C C 2.110 176.924 174.990 -0.293 0.000 1.409 111 C CA -0.264 58.665 59.018 -0.148 0.000 1.648 111 C CB -0.749 26.923 27.740 -0.114 0.000 2.571 111 C HN 0.860 nan 8.230 nan 0.000 0.601 112 L N 4.177 125.276 121.223 -0.206 0.000 2.450 112 L HA -0.088 4.268 4.340 0.026 0.000 0.224 112 L C 2.258 179.007 176.870 -0.202 0.000 1.149 112 L CA 1.339 56.054 54.840 -0.210 0.000 0.816 112 L CB -0.511 41.476 42.059 -0.119 0.000 0.932 112 L HN 0.748 nan 8.230 nan 0.000 0.449 113 K N 0.571 120.863 120.400 -0.180 0.000 2.437 113 K HA 0.040 4.376 4.320 0.026 0.000 0.198 113 K C 0.386 176.889 176.600 -0.161 0.000 1.024 113 K CA -0.243 55.959 56.287 -0.142 0.000 1.148 113 K CB -0.293 32.143 32.500 -0.105 0.000 0.860 113 K HN 0.505 nan 8.250 nan 0.000 0.515 114 N N 0.422 118.973 118.700 -0.249 0.000 2.297 114 N HA -0.102 4.654 4.740 0.026 0.000 0.232 114 N C 0.018 175.448 175.510 -0.134 0.000 1.311 114 N CA 0.008 52.921 53.050 -0.229 0.000 0.897 114 N CB 0.440 38.677 38.487 -0.417 0.000 1.137 114 N HN -0.159 nan 8.380 nan 0.000 0.449 115 D N -1.162 119.202 120.400 -0.060 0.000 2.571 115 D HA 0.133 4.789 4.640 0.026 0.000 0.239 115 D C 0.309 176.629 176.300 0.033 0.000 1.267 115 D CA -0.338 53.654 54.000 -0.013 0.000 0.823 115 D CB 0.067 40.870 40.800 0.005 0.000 1.056 115 D HN 0.513 nan 8.370 nan 0.000 0.494 116 L N -0.404 120.862 121.223 0.072 0.000 2.200 116 L HA 0.182 4.538 4.340 0.026 0.000 0.200 116 L C 1.921 178.885 176.870 0.157 0.000 1.072 116 L CA 1.380 56.316 54.840 0.160 0.000 0.787 116 L CB -0.541 41.710 42.059 0.320 0.000 0.957 116 L HN -0.068 nan 8.230 nan 0.000 0.459 117 S N -0.078 115.726 115.700 0.172 0.000 2.356 117 S HA -0.012 4.474 4.470 0.026 0.000 0.223 117 S C 0.858 175.495 174.600 0.063 0.000 1.032 117 S CA 1.169 59.447 58.200 0.129 0.000 1.005 117 S CB -0.211 63.061 63.200 0.120 0.000 0.867 117 S HN 0.264 nan 8.310 nan 0.000 0.449 118 M N 1.688 121.310 119.600 0.037 0.000 2.236 118 M HA 0.378 4.873 4.480 0.026 0.000 0.228 118 M C -3.100 173.213 176.300 0.022 0.000 0.906 118 M CA -3.310 52.004 55.300 0.022 0.000 0.761 118 M CB 0.391 32.997 32.600 0.011 0.000 1.439 118 M HN -0.136 nan 8.290 nan 0.000 0.394 119 P HA 0.167 nan 4.420 nan 0.000 0.261 119 P C 0.493 177.803 177.300 0.018 0.000 1.203 119 P CA 0.240 63.360 63.100 0.034 0.000 0.767 119 P CB 0.679 32.406 31.700 0.045 0.000 0.785 120 R N 2.574 123.094 120.500 0.034 0.000 2.195 120 R HA 0.182 4.538 4.340 0.026 0.000 0.197 120 R C 1.280 177.638 176.300 0.096 0.000 0.990 120 R CA 0.527 56.659 56.100 0.052 0.000 1.048 120 R CB -0.111 30.224 30.300 0.059 0.000 0.997 120 R HN 0.705 nan 8.270 nan 0.000 0.502 121 G N 2.353 111.229 108.800 0.126 0.000 2.246 121 G HA2 -0.296 3.680 3.960 0.026 0.000 0.273 121 G HA3 -0.296 3.680 3.960 0.026 0.000 0.273 121 G C 0.202 175.328 174.900 0.377 0.000 1.055 121 G CA 0.865 46.110 45.100 0.242 0.000 0.851 121 G HN 0.500 nan 8.290 nan 0.000 0.500 122 T N -3.975 110.705 114.554 0.210 0.000 2.676 122 T HA 0.835 5.201 4.350 0.026 0.000 0.269 122 T C 0.603 175.231 174.700 -0.119 0.000 0.952 122 T CA -1.004 61.161 62.100 0.109 0.000 1.040 122 T CB 1.622 70.540 68.868 0.084 0.000 1.352 122 T HN 0.105 nan 8.240 nan 0.000 0.554 123 M N 0.958 120.408 119.600 -0.251 0.000 2.369 123 M HA 0.365 4.860 4.480 0.026 0.000 0.291 123 M C 1.585 177.817 176.300 -0.114 0.000 1.178 123 M CA -0.705 54.435 55.300 -0.266 0.000 0.996 123 M CB 0.921 33.361 32.600 -0.267 0.000 1.472 123 M HN 0.695 nan 8.290 nan 0.000 0.496 124 Q N 1.080 120.828 119.800 -0.088 0.000 2.181 124 Q HA -0.176 4.180 4.340 0.026 0.000 0.205 124 Q C 0.964 176.938 176.000 -0.044 0.000 0.980 124 Q CA 1.717 57.485 55.803 -0.058 0.000 0.862 124 Q CB -0.435 28.270 28.738 -0.055 0.000 0.905 124 Q HN 0.717 nan 8.270 nan 0.000 0.429 125 D N -1.374 119.001 120.400 -0.042 0.000 2.352 125 D HA 0.035 4.691 4.640 0.026 0.000 0.232 125 D C 1.090 177.380 176.300 -0.017 0.000 1.055 125 D CA 0.841 54.826 54.000 -0.025 0.000 0.891 125 D CB -0.181 40.606 40.800 -0.020 0.000 0.897 125 D HN 0.279 nan 8.370 nan 0.000 0.529 126 G N -0.269 108.520 108.800 -0.017 0.000 2.176 126 G HA2 -0.257 3.719 3.960 0.026 0.000 0.253 126 G HA3 -0.257 3.719 3.960 0.026 0.000 0.253 126 G C 0.465 175.376 174.900 0.018 0.000 0.979 126 G CA 0.682 45.786 45.100 0.007 0.000 0.641 126 G HN 0.870 nan 8.290 nan 0.000 0.530 127 T N -2.221 112.332 114.554 -0.002 0.000 2.940 127 T HA 0.771 5.137 4.350 0.026 0.000 0.288 127 T C -0.013 174.695 174.700 0.013 0.000 1.045 127 T CA 0.385 62.492 62.100 0.012 0.000 1.018 127 T CB 2.223 71.094 68.868 0.003 0.000 1.151 127 T HN 1.039 nan 8.240 nan 0.000 0.529 128 S N -0.773 114.973 115.700 0.076 0.000 2.593 128 S HA 0.521 5.007 4.470 0.026 0.000 0.297 128 S C 0.415 175.116 174.600 0.169 0.000 1.112 128 S CA -0.946 57.390 58.200 0.226 0.000 1.043 128 S CB 0.834 64.178 63.200 0.240 0.000 1.054 128 S HN 0.682 nan 8.310 nan 0.000 0.516 129 R N 1.601 122.231 120.500 0.217 0.000 2.543 129 R HA 0.245 4.601 4.340 0.026 0.000 0.323 129 R C -1.144 175.004 176.300 -0.253 0.000 1.002 129 R CA 0.080 56.121 56.100 -0.097 0.000 1.106 129 R CB -0.054 30.111 30.300 -0.225 0.000 1.280 129 R HN 0.476 nan 8.270 nan 0.000 0.549 130 F N 0.160 120.140 119.950 0.051 0.000 2.492 130 F HA 0.466 5.008 4.527 0.025 0.000 0.327 130 F C 0.465 176.259 175.800 -0.011 0.000 1.079 130 F CA -0.463 57.522 58.000 -0.026 0.000 0.967 130 F CB 2.170 41.087 39.000 -0.139 0.000 1.169 130 F HN -0.327 nan 8.300 nan 0.000 0.472 131 T N 1.404 116.089 114.554 0.217 0.000 2.993 131 T HA 0.457 4.822 4.350 0.026 0.000 0.312 131 T C -1.814 172.972 174.700 0.144 0.000 1.115 131 T CA -0.645 61.538 62.100 0.139 0.000 1.027 131 T CB 1.536 70.464 68.868 0.100 0.000 1.116 131 T HN 0.770 nan 8.240 nan 0.000 0.464 132 C N 4.261 123.654 119.300 0.155 0.000 2.607 132 C HA 0.615 5.091 4.460 0.026 0.000 0.350 132 C C 0.467 175.611 174.990 0.257 0.000 1.101 132 C CA -0.501 58.640 59.018 0.205 0.000 1.282 132 C CB -0.322 27.531 27.740 0.189 0.000 1.825 132 C HN 1.102 nan 8.230 nan 0.000 0.460 133 R N 4.116 124.727 120.500 0.186 0.000 3.641 133 R HA -0.183 4.173 4.340 0.026 0.000 0.286 133 R C 1.224 177.586 176.300 0.102 0.000 1.153 133 R CA 1.199 57.375 56.100 0.126 0.000 0.775 133 R CB -1.948 28.414 30.300 0.103 0.000 1.215 133 R HN 2.133 nan 8.270 nan 0.000 0.474 134 G N -0.649 108.210 108.800 0.098 0.000 2.234 134 G HA2 -0.380 3.596 3.960 0.026 0.000 0.260 134 G HA3 -0.380 3.596 3.960 0.026 0.000 0.260 134 G C 0.062 175.014 174.900 0.085 0.000 0.987 134 G CA 0.833 45.978 45.100 0.075 0.000 0.625 134 G HN 0.384 nan 8.290 nan 0.000 0.532 135 K N 1.425 121.901 120.400 0.125 0.000 2.138 135 K HA 0.537 4.872 4.320 0.026 0.000 0.263 135 K C -2.770 173.895 176.600 0.107 0.000 0.965 135 K CA -2.091 54.272 56.287 0.126 0.000 0.868 135 K CB 1.953 34.568 32.500 0.193 0.000 1.083 135 K HN 0.014 nan 8.250 nan 0.000 0.443 136 P HA 0.135 nan 4.420 nan 0.000 0.276 136 P C -0.638 176.631 177.300 -0.051 0.000 1.235 136 P CA -0.086 63.024 63.100 0.018 0.000 0.772 136 P CB 0.482 32.173 31.700 -0.014 0.000 0.871 137 I N 3.101 123.650 120.570 -0.035 0.000 2.530 137 I HA 0.304 4.490 4.170 0.026 0.000 0.297 137 I C 0.837 176.906 176.117 -0.079 0.000 1.011 137 I CA -0.804 60.421 61.300 -0.126 0.000 1.107 137 I CB 0.996 38.891 38.000 -0.176 0.000 1.285 137 I HN 0.431 nan 8.210 nan 0.000 0.436 138 H N 4.014 123.100 119.070 0.027 0.000 2.607 138 H HA 0.276 4.847 4.556 0.025 0.000 0.367 138 H C 0.112 175.509 175.328 0.117 0.000 1.181 138 H CA 0.116 56.244 56.048 0.134 0.000 1.402 138 H CB 0.691 30.513 29.762 0.100 0.000 1.474 138 H HN 0.406 nan 8.280 nan 0.000 0.596 139 H N 0.551 119.833 119.070 0.355 0.000 2.495 139 H HA 0.133 4.705 4.556 0.026 0.000 0.350 139 H C -0.825 174.697 175.328 0.323 0.000 1.202 139 H CA -0.270 55.981 56.048 0.339 0.000 1.322 139 H CB 1.283 31.234 29.762 0.315 0.000 1.544 139 H HN 0.350 nan 8.280 nan 0.000 0.565 140 F N 2.142 122.217 119.950 0.208 0.000 2.500 140 F HA 0.197 4.742 4.527 0.030 0.000 0.349 140 F C -0.076 175.788 175.800 0.106 0.000 1.127 140 F CA -1.274 56.785 58.000 0.099 0.000 0.998 140 F CB -0.282 38.735 39.000 0.028 0.000 1.237 140 F HN 0.570 nan 8.300 nan 0.000 0.439 141 L N 6.138 127.299 121.223 -0.104 0.000 3.737 141 L HA -0.258 4.097 4.340 0.026 0.000 0.418 141 L C 1.176 178.010 176.870 -0.061 0.000 1.216 141 L CA 0.926 55.640 54.840 -0.210 0.000 0.915 141 L CB -1.768 39.981 42.059 -0.515 0.000 1.834 141 L HN 1.144 nan 8.230 nan 0.000 0.943 142 G N -1.107 107.724 108.800 0.052 0.000 2.225 142 G HA2 -0.360 3.616 3.960 0.026 0.000 0.267 142 G HA3 -0.360 3.616 3.960 0.026 0.000 0.267 142 G C 0.641 175.601 174.900 0.101 0.000 1.024 142 G CA 1.323 46.460 45.100 0.061 0.000 0.784 142 G HN 0.780 nan 8.290 nan 0.000 0.507 143 T N -5.287 109.353 114.554 0.143 0.000 3.413 143 T HA 0.529 4.895 4.350 0.026 0.000 0.187 143 T C 0.998 175.823 174.700 0.208 0.000 0.961 143 T CA 1.086 63.268 62.100 0.137 0.000 1.085 143 T CB 0.376 69.297 68.868 0.089 0.000 1.345 143 T HN 1.427 nan 8.240 nan 0.000 0.326 144 S N 1.730 117.547 115.700 0.195 0.000 3.681 144 S HA -0.106 4.379 4.470 0.026 0.000 0.473 144 S C 0.730 175.396 174.600 0.109 0.000 0.830 144 S CA 0.690 58.983 58.200 0.155 0.000 1.355 144 S CB -1.625 61.696 63.200 0.202 0.000 0.892 144 S HN 1.208 nan 8.310 nan 0.000 0.649 145 T N -2.250 112.324 114.554 0.033 0.000 3.069 145 T HA 0.289 4.654 4.350 0.026 0.000 0.252 145 T C 0.434 175.261 174.700 0.213 0.000 1.053 145 T CA -0.069 62.060 62.100 0.049 0.000 0.964 145 T CB -0.094 68.785 68.868 0.019 0.000 1.005 145 T HN 0.338 nan 8.240 nan 0.000 0.532 146 F N 3.330 123.357 119.950 0.128 0.000 2.783 146 F HA 0.643 5.186 4.527 0.027 0.000 0.338 146 F C 0.836 176.777 175.800 0.235 0.000 1.178 146 F CA -1.456 56.688 58.000 0.241 0.000 1.343 146 F CB -1.191 37.902 39.000 0.155 0.000 1.496 146 F HN 0.240 nan 8.300 nan 0.000 0.583 147 S N -0.646 115.158 115.700 0.175 0.000 2.550 147 S HA 0.288 4.773 4.470 0.026 0.000 0.270 147 S C 0.613 175.061 174.600 -0.253 0.000 1.145 147 S CA -0.539 57.714 58.200 0.088 0.000 0.852 147 S CB 1.529 64.807 63.200 0.131 0.000 1.119 147 S HN 0.336 nan 8.310 nan 0.000 0.465 148 Q N 0.485 120.215 119.800 -0.117 0.000 2.226 148 Q HA 0.019 4.374 4.340 0.026 0.000 0.204 148 Q C -0.707 175.056 176.000 -0.395 0.000 0.975 148 Q CA 1.383 57.014 55.803 -0.287 0.000 0.866 148 Q CB 0.044 28.894 28.738 0.186 0.000 0.915 148 Q HN 0.654 nan 8.270 nan 0.000 0.440 149 Y N -1.795 118.445 120.300 -0.101 0.000 2.492 149 Y HA 0.426 4.992 4.550 0.027 0.000 0.346 149 Y C -0.125 175.814 175.900 0.065 0.000 0.997 149 Y CA -0.730 57.340 58.100 -0.050 0.000 1.025 149 Y CB 2.457 40.908 38.460 -0.014 0.000 1.263 149 Y HN -0.328 nan 8.280 nan 0.000 0.454 150 T N 1.240 115.892 114.554 0.163 0.000 2.841 150 T HA 0.787 5.153 4.350 0.026 0.000 0.296 150 T C -2.035 172.705 174.700 0.067 0.000 1.166 150 T CA -0.555 61.664 62.100 0.197 0.000 1.007 150 T CB 1.243 70.257 68.868 0.243 0.000 1.253 150 T HN 0.336 nan 8.240 nan 0.000 0.511 151 V N 3.170 123.092 119.914 0.014 0.000 2.531 151 V HA 0.740 4.876 4.120 0.026 0.000 0.301 151 V C -0.111 176.016 176.094 0.056 0.000 1.034 151 V CA -0.698 61.600 62.300 -0.003 0.000 0.865 151 V CB 1.264 33.039 31.823 -0.080 0.000 0.995 151 V HN 0.856 nan 8.190 nan 0.000 0.424 152 V N 0.426 120.357 119.914 0.029 0.000 3.001 152 V HA 0.700 4.836 4.120 0.026 0.000 0.314 152 V C -0.449 175.641 176.094 -0.007 0.000 1.099 152 V CA -0.804 61.508 62.300 0.021 0.000 0.989 152 V CB 2.236 34.077 31.823 0.031 0.000 1.040 152 V HN 0.723 nan 8.190 nan 0.000 0.434 153 D N 1.530 121.919 120.400 -0.020 0.000 2.339 153 D HA 0.120 4.776 4.640 0.026 0.000 0.245 153 D C 0.857 177.153 176.300 -0.006 0.000 1.115 153 D CA 0.271 54.262 54.000 -0.016 0.000 0.917 153 D CB 2.071 42.851 40.800 -0.034 0.000 1.192 153 D HN 0.928 nan 8.370 nan 0.000 0.428 154 E N 1.105 121.314 120.200 0.015 0.000 2.085 154 E HA -0.199 4.167 4.350 0.026 0.000 0.194 154 E C 1.980 178.574 176.600 -0.010 0.000 0.994 154 E CA 1.023 57.433 56.400 0.018 0.000 0.801 154 E CB -0.056 29.680 29.700 0.060 0.000 0.743 154 E HN 0.606 nan 8.360 nan 0.000 0.453 155 I N -1.797 118.755 120.570 -0.029 0.000 3.083 155 I HA -0.023 4.163 4.170 0.026 0.000 0.273 155 I C 1.016 177.102 176.117 -0.050 0.000 1.297 155 I CA 0.787 62.061 61.300 -0.043 0.000 1.452 155 I CB 0.237 38.203 38.000 -0.057 0.000 1.078 155 I HN -0.120 nan 8.210 nan 0.000 0.484 156 S N 0.609 116.282 115.700 -0.045 0.000 2.588 156 S HA 0.408 4.894 4.470 0.026 0.000 0.245 156 S C -0.047 174.524 174.600 -0.047 0.000 1.021 156 S CA -0.287 57.879 58.200 -0.056 0.000 1.006 156 S CB 0.487 63.661 63.200 -0.045 0.000 0.830 156 S HN 0.332 nan 8.310 nan 0.000 0.468 157 V N 0.984 120.876 119.914 -0.037 0.000 2.971 157 V HA 0.883 5.019 4.120 0.026 0.000 0.309 157 V C -1.728 174.351 176.094 -0.025 0.000 1.130 157 V CA -0.659 61.623 62.300 -0.029 0.000 0.964 157 V CB 1.982 33.795 31.823 -0.016 0.000 1.029 157 V HN 0.221 nan 8.190 nan 0.000 0.427 158 A N 5.103 127.910 122.820 -0.023 0.000 2.374 158 A HA 0.723 5.058 4.320 0.026 0.000 0.305 158 A C -0.710 176.869 177.584 -0.008 0.000 1.053 158 A CA -0.765 51.265 52.037 -0.013 0.000 0.726 158 A CB 1.468 20.463 19.000 -0.008 0.000 1.229 158 A HN 0.915 nan 8.150 nan 0.000 0.431 159 K N 3.126 123.523 120.400 -0.004 0.000 2.339 159 K HA 0.491 4.827 4.320 0.026 0.000 0.286 159 K C -0.266 176.334 176.600 -0.000 0.000 1.050 159 K CA -0.161 56.124 56.287 -0.004 0.000 0.956 159 K CB 0.145 32.644 32.500 -0.001 0.000 0.990 159 K HN 0.695 nan 8.250 nan 0.000 0.475 160 I N -0.602 119.967 120.570 -0.001 0.000 3.237 160 I HA 0.394 4.580 4.170 0.026 0.000 0.308 160 I C -0.324 175.794 176.117 0.003 0.000 1.093 160 I CA -1.285 60.017 61.300 0.003 0.000 1.001 160 I CB 1.121 39.124 38.000 0.004 0.000 1.245 160 I HN 0.501 nan 8.210 nan 0.000 0.485 161 D N 1.762 122.166 120.400 0.006 0.000 2.487 161 D HA 0.133 4.789 4.640 0.026 0.000 0.243 161 D C 1.093 177.395 176.300 0.003 0.000 1.154 161 D CA 0.577 54.580 54.000 0.004 0.000 0.876 161 D CB 1.636 42.441 40.800 0.007 0.000 1.161 161 D HN 0.720 nan 8.370 nan 0.000 0.478 162 A N 3.819 126.639 122.820 -0.001 0.000 2.076 162 A HA -0.026 4.310 4.320 0.026 0.000 0.220 162 A C 1.798 179.381 177.584 -0.001 0.000 1.160 162 A CA 1.733 53.769 52.037 -0.002 0.000 0.653 162 A CB -0.328 18.669 19.000 -0.004 0.000 0.801 162 A HN 0.648 nan 8.150 nan 0.000 0.455 163 A N -0.049 122.772 122.820 0.001 0.000 2.423 163 A HA 0.467 4.803 4.320 0.026 0.000 0.246 163 A C 0.915 178.509 177.584 0.016 0.000 1.278 163 A CA 0.421 52.460 52.037 0.003 0.000 0.903 163 A CB -0.411 18.586 19.000 -0.006 0.000 0.997 163 A HN 0.477 nan 8.150 nan 0.000 0.510 164 S N 1.532 117.247 115.700 0.025 0.000 2.580 164 S HA 0.471 4.957 4.470 0.026 0.000 0.274 164 S C -2.803 171.824 174.600 0.044 0.000 1.329 164 S CA -1.327 56.906 58.200 0.056 0.000 1.036 164 S CB 0.476 63.709 63.200 0.055 0.000 0.919 164 S HN 0.274 nan 8.310 nan 0.000 0.515 165 P HA 0.291 nan 4.420 nan 0.000 0.283 165 P C 0.439 177.740 177.300 0.002 0.000 1.412 165 P CA -0.480 62.648 63.100 0.045 0.000 0.912 165 P CB 0.448 32.200 31.700 0.086 0.000 1.132 166 L N 2.415 123.635 121.223 -0.005 0.000 2.265 166 L HA -0.154 4.201 4.340 0.026 0.000 0.215 166 L C 2.283 179.143 176.870 -0.017 0.000 1.117 166 L CA 1.343 56.172 54.840 -0.017 0.000 0.782 166 L CB -0.599 41.454 42.059 -0.010 0.000 0.914 166 L HN 0.397 nan 8.230 nan 0.000 0.441 167 E N 0.406 120.603 120.200 -0.006 0.000 2.482 167 E HA -0.173 4.192 4.350 0.026 0.000 0.196 167 E C 1.428 178.012 176.600 -0.027 0.000 1.047 167 E CA 0.837 57.237 56.400 0.000 0.000 0.869 167 E CB 0.280 29.988 29.700 0.013 0.000 0.836 167 E HN 0.343 nan 8.360 nan 0.000 0.520 168 K N 0.474 120.831 120.400 -0.070 0.000 2.267 168 K HA 0.058 4.394 4.320 0.026 0.000 0.213 168 K C 2.075 178.518 176.600 -0.261 0.000 1.060 168 K CA 1.143 57.334 56.287 -0.160 0.000 0.935 168 K CB -0.147 32.244 32.500 -0.181 0.000 1.096 168 K HN 0.052 nan 8.250 nan 0.000 0.468 169 V N 0.800 120.529 119.914 -0.308 0.000 2.982 169 V HA -0.249 3.887 4.120 0.026 0.000 0.265 169 V C 2.045 178.068 176.094 -0.118 0.000 1.122 169 V CA 1.639 63.766 62.300 -0.288 0.000 1.143 169 V CB -1.906 29.781 31.823 -0.226 0.000 0.726 169 V HN 0.475 nan 8.190 nan 0.000 0.507 170 C N -0.287 118.974 119.300 -0.065 0.000 2.413 170 C HA -0.065 4.411 4.460 0.026 0.000 0.277 170 C C 2.484 177.484 174.990 0.017 0.000 1.265 170 C CA 0.717 59.729 59.018 -0.009 0.000 1.752 170 C CB -1.855 25.891 27.740 0.011 0.000 1.998 170 C HN 0.563 nan 8.230 nan 0.000 0.489 171 L N 0.926 122.147 121.223 -0.003 0.000 2.129 171 L HA -0.124 4.231 4.340 0.026 0.000 0.212 171 L C 2.673 179.631 176.870 0.147 0.000 1.087 171 L CA 1.598 56.477 54.840 0.066 0.000 0.757 171 L CB -0.592 41.488 42.059 0.035 0.000 0.896 171 L HN 0.351 nan 8.230 nan 0.000 0.434 172 I N -0.040 120.590 120.570 0.100 0.000 3.010 172 I HA -0.163 4.023 4.170 0.026 0.000 0.271 172 I C 2.325 178.620 176.117 0.297 0.000 1.293 172 I CA 0.903 62.318 61.300 0.192 0.000 1.452 172 I CB -0.591 37.467 38.000 0.096 0.000 1.082 172 I HN 0.248 nan 8.210 nan 0.000 0.484 173 G N -0.921 108.029 108.800 0.251 0.000 2.572 173 G HA2 -0.106 3.870 3.960 0.026 0.000 0.216 173 G HA3 -0.106 3.870 3.960 0.026 0.000 0.216 173 G C 1.084 176.254 174.900 0.451 0.000 1.133 173 G CA 0.842 46.086 45.100 0.240 0.000 0.791 173 G HN 0.497 nan 8.290 nan 0.000 0.538 174 C N -2.693 116.926 119.300 0.531 0.000 3.310 174 C HA 0.421 4.897 4.460 0.026 0.000 0.174 174 C C 2.847 178.120 174.990 0.472 0.000 2.626 174 C CA 1.508 60.959 59.018 0.723 0.000 0.955 174 C CB -0.528 27.551 27.740 0.566 0.000 1.308 174 C HN 0.415 nan 8.230 nan 0.000 0.688 175 G N 1.044 110.020 108.800 0.293 0.000 2.732 175 G HA2 -0.345 3.631 3.960 0.026 0.000 0.222 175 G HA3 -0.345 3.631 3.960 0.026 0.000 0.222 175 G C 1.313 176.303 174.900 0.151 0.000 1.203 175 G CA 1.934 47.155 45.100 0.202 0.000 0.780 175 G HN 0.678 nan 8.290 nan 0.000 0.621 176 F N 2.017 121.999 119.950 0.053 0.000 2.051 176 F HA -0.082 4.455 4.527 0.018 0.000 0.296 176 F C 3.068 178.841 175.800 -0.046 0.000 1.122 176 F CA 2.126 60.108 58.000 -0.030 0.000 1.201 176 F CB -0.510 38.419 39.000 -0.117 0.000 0.978 176 F HN 0.182 nan 8.300 nan 0.000 0.472 177 S N -0.238 115.422 115.700 -0.065 0.000 2.370 177 S HA -0.228 4.258 4.470 0.026 0.000 0.226 177 S C 1.961 176.417 174.600 -0.239 0.000 1.033 177 S CA 1.818 59.869 58.200 -0.247 0.000 1.011 177 S CB -0.928 62.026 63.200 -0.410 0.000 0.852 177 S HN 0.507 nan 8.310 nan 0.000 0.457 178 T N 1.734 116.210 114.554 -0.130 0.000 2.622 178 T HA -0.088 4.277 4.350 0.026 0.000 0.266 178 T C 2.096 176.727 174.700 -0.116 0.000 1.047 178 T CA 1.553 63.633 62.100 -0.034 0.000 1.159 178 T CB -1.083 67.896 68.868 0.185 0.000 0.863 178 T HN 0.557 nan 8.240 nan 0.000 0.422 179 G N -0.208 108.508 108.800 -0.141 0.000 2.480 179 G HA2 -0.270 3.705 3.960 0.026 0.000 0.216 179 G HA3 -0.270 3.705 3.960 0.026 0.000 0.216 179 G C 1.377 176.098 174.900 -0.298 0.000 1.200 179 G CA 1.007 45.987 45.100 -0.201 0.000 0.782 179 G HN 0.475 nan 8.290 nan 0.000 0.554 180 Y N 1.817 121.774 120.300 -0.571 0.000 2.081 180 Y HA -0.156 4.407 4.550 0.022 0.000 0.280 180 Y C 2.965 178.646 175.900 -0.364 0.000 1.163 180 Y CA 1.950 59.707 58.100 -0.573 0.000 1.135 180 Y CB -0.684 37.178 38.460 -0.997 0.000 0.970 180 Y HN 0.150 nan 8.280 nan 0.000 0.498 181 G N -1.733 106.951 108.800 -0.193 0.000 2.422 181 G HA2 -0.252 3.723 3.960 0.026 0.000 0.218 181 G HA3 -0.252 3.723 3.960 0.026 0.000 0.218 181 G C 1.927 176.580 174.900 -0.412 0.000 1.146 181 G CA 1.067 45.847 45.100 -0.534 0.000 0.769 181 G HN 0.430 nan 8.290 nan 0.000 0.547 182 S N 0.835 116.369 115.700 -0.276 0.000 2.365 182 S HA -0.128 4.358 4.470 0.026 0.000 0.225 182 S C 2.742 177.330 174.600 -0.020 0.000 1.039 182 S CA 1.544 59.679 58.200 -0.109 0.000 1.033 182 S CB -0.389 62.792 63.200 -0.032 0.000 0.887 182 S HN 0.627 nan 8.310 nan 0.000 0.447 183 A N 0.659 123.344 122.820 -0.225 0.000 1.832 183 A HA 0.021 4.357 4.320 0.026 0.000 0.214 183 A C 2.317 179.753 177.584 -0.247 0.000 1.204 183 A CA 1.452 53.345 52.037 -0.241 0.000 0.606 183 A CB -0.904 17.788 19.000 -0.512 0.000 0.849 183 A HN 0.337 nan 8.150 nan 0.000 0.445 184 V N -0.138 119.551 119.914 -0.375 0.000 2.667 184 V HA -0.112 4.024 4.120 0.026 0.000 0.252 184 V C 2.395 178.349 176.094 -0.233 0.000 1.065 184 V CA 2.253 64.358 62.300 -0.325 0.000 1.083 184 V CB -0.396 31.164 31.823 -0.438 0.000 0.692 184 V HN 0.629 nan 8.190 nan 0.000 0.468 185 K N -0.781 119.460 120.400 -0.265 0.000 2.286 185 K HA 0.063 4.398 4.320 0.026 0.000 0.203 185 K C 1.929 178.430 176.600 -0.166 0.000 1.078 185 K CA 0.670 56.814 56.287 -0.238 0.000 0.957 185 K CB 0.600 32.837 32.500 -0.439 0.000 1.018 185 K HN 0.237 nan 8.250 nan 0.000 0.484 186 V N 1.162 120.984 119.914 -0.154 0.000 2.300 186 V HA -0.035 4.100 4.120 0.026 0.000 0.241 186 V C 2.330 178.418 176.094 -0.010 0.000 1.034 186 V CA 1.882 64.139 62.300 -0.070 0.000 1.021 186 V CB -0.276 31.513 31.823 -0.057 0.000 0.662 186 V HN 0.395 nan 8.190 nan 0.000 0.458 187 A N -1.270 121.565 122.820 0.026 0.000 1.897 187 A HA -0.093 4.242 4.320 0.026 0.000 0.215 187 A C 1.289 178.839 177.584 -0.056 0.000 1.181 187 A CA 1.209 53.271 52.037 0.042 0.000 0.620 187 A CB -0.323 18.706 19.000 0.047 0.000 0.821 187 A HN 0.571 nan 8.150 nan 0.000 0.443 188 K N -1.018 119.280 120.400 -0.169 0.000 3.353 188 K HA -0.098 4.237 4.320 0.026 0.000 0.272 188 K C -0.512 175.834 176.600 -0.423 0.000 1.071 188 K CA 0.270 56.439 56.287 -0.196 0.000 0.789 188 K CB -2.054 30.414 32.500 -0.054 0.000 1.325 188 K HN 0.251 nan 8.250 nan 0.000 0.464 189 V N 1.655 121.163 119.914 -0.676 0.000 2.681 189 V HA -0.104 4.031 4.120 0.026 0.000 0.306 189 V C 1.323 177.184 176.094 -0.388 0.000 1.077 189 V CA 1.222 62.946 62.300 -0.961 0.000 1.224 189 V CB 0.716 32.212 31.823 -0.546 0.000 0.879 189 V HN 0.529 nan 8.190 nan 0.000 0.494 190 T N 3.076 117.544 114.554 -0.143 0.000 2.944 190 T HA 0.415 4.781 4.350 0.026 0.000 0.284 190 T C -0.245 174.487 174.700 0.053 0.000 1.010 190 T CA -0.763 61.365 62.100 0.048 0.000 1.025 190 T CB 1.355 70.332 68.868 0.182 0.000 1.079 190 T HN 0.664 nan 8.240 nan 0.000 0.516 191 Q N -0.138 119.683 119.800 0.035 0.000 2.337 191 Q HA 0.369 4.725 4.340 0.026 0.000 0.270 191 Q C 1.356 177.387 176.000 0.051 0.000 1.002 191 Q CA 1.212 57.035 55.803 0.033 0.000 0.888 191 Q CB 0.017 28.767 28.738 0.021 0.000 1.222 191 Q HN 1.260 nan 8.270 nan 0.000 0.400 192 G N 2.205 111.035 108.800 0.050 0.000 2.199 192 G HA2 -0.323 3.652 3.960 0.026 0.000 0.254 192 G HA3 -0.323 3.652 3.960 0.026 0.000 0.254 192 G C 0.176 175.122 174.900 0.077 0.000 0.982 192 G CA 0.422 45.553 45.100 0.052 0.000 0.632 192 G HN 0.890 nan 8.290 nan 0.000 0.529 193 S N -0.461 115.313 115.700 0.123 0.000 2.617 193 S HA 0.649 5.134 4.470 0.026 0.000 0.259 193 S C 0.125 174.825 174.600 0.167 0.000 1.301 193 S CA 0.779 59.092 58.200 0.187 0.000 0.984 193 S CB 1.638 65.064 63.200 0.378 0.000 0.954 193 S HN 0.646 nan 8.310 nan 0.000 0.572 194 T N 1.007 115.670 114.554 0.182 0.000 2.792 194 T HA 0.565 4.931 4.350 0.026 0.000 0.280 194 T C -0.682 174.146 174.700 0.212 0.000 0.990 194 T CA -0.448 61.738 62.100 0.142 0.000 0.960 194 T CB 0.361 69.281 68.868 0.087 0.000 0.939 194 T HN 0.764 nan 8.240 nan 0.000 0.439 195 C N 2.712 122.133 119.300 0.202 0.000 2.561 195 C HA 0.944 5.420 4.460 0.026 0.000 0.319 195 C C 0.180 175.295 174.990 0.208 0.000 1.198 195 C CA -0.694 58.496 59.018 0.286 0.000 1.665 195 C CB 0.958 28.887 27.740 0.315 0.000 2.258 195 C HN 1.014 nan 8.230 nan 0.000 0.493 196 A N 2.067 125.044 122.820 0.262 0.000 2.343 196 A HA 0.772 5.108 4.320 0.026 0.000 0.308 196 A C -1.206 176.580 177.584 0.336 0.000 1.092 196 A CA -0.269 51.877 52.037 0.181 0.000 0.751 196 A CB 0.891 19.977 19.000 0.144 0.000 1.203 196 A HN 0.719 nan 8.150 nan 0.000 0.452 197 V N 2.849 122.876 119.914 0.189 0.000 2.350 197 V HA 0.408 4.544 4.120 0.026 0.000 0.285 197 V C -1.152 175.027 176.094 0.142 0.000 1.014 197 V CA -0.255 62.197 62.300 0.255 0.000 0.831 197 V CB 0.692 32.587 31.823 0.119 0.000 1.000 197 V HN 0.708 nan 8.190 nan 0.000 0.433 198 F N 3.072 123.118 119.950 0.160 0.000 2.371 198 F HA 0.730 5.272 4.527 0.025 0.000 0.363 198 F C 0.902 176.779 175.800 0.128 0.000 1.122 198 F CA -0.101 57.978 58.000 0.131 0.000 1.129 198 F CB 1.486 40.558 39.000 0.120 0.000 1.173 198 F HN 0.763 nan 8.300 nan 0.000 0.489 199 G N 4.207 113.150 108.800 0.238 0.000 3.434 199 G HA2 -0.111 3.865 3.960 0.026 0.000 0.686 199 G HA3 -0.111 3.865 3.960 0.026 0.000 0.686 199 G C -0.902 174.084 174.900 0.144 0.000 1.099 199 G CA -1.120 44.092 45.100 0.186 0.000 0.931 199 G HN 0.666 nan 8.290 nan 0.000 0.520 200 L N 2.855 124.157 121.223 0.132 0.000 3.047 200 L HA 0.481 4.837 4.340 0.026 0.000 0.242 200 L C 1.499 178.426 176.870 0.094 0.000 1.315 200 L CA 0.044 54.953 54.840 0.116 0.000 1.042 200 L CB 0.137 42.288 42.059 0.155 0.000 1.420 200 L HN 0.727 nan 8.230 nan 0.000 0.517 201 G N -0.574 108.276 108.800 0.085 0.000 2.543 201 G HA2 0.364 4.340 3.960 0.026 0.000 0.267 201 G HA3 0.364 4.340 3.960 0.026 0.000 0.267 201 G C 1.009 175.951 174.900 0.070 0.000 1.406 201 G CA 0.189 45.331 45.100 0.070 0.000 1.048 201 G HN 0.271 nan 8.290 nan 0.000 0.548 202 G N -1.339 107.501 108.800 0.066 0.000 2.422 202 G HA2 -0.123 3.853 3.960 0.026 0.000 0.218 202 G HA3 -0.123 3.853 3.960 0.026 0.000 0.218 202 G C 1.559 176.505 174.900 0.077 0.000 1.146 202 G CA 1.432 46.578 45.100 0.076 0.000 0.769 202 G HN 0.405 nan 8.290 nan 0.000 0.547 203 V N 1.328 121.285 119.914 0.071 0.000 2.453 203 V HA 0.020 4.156 4.120 0.026 0.000 0.247 203 V C 3.103 179.209 176.094 0.020 0.000 1.048 203 V CA 1.651 63.982 62.300 0.052 0.000 1.049 203 V CB -0.842 31.025 31.823 0.075 0.000 0.672 203 V HN 0.415 nan 8.190 nan 0.000 0.457 204 G N 0.314 109.141 108.800 0.044 0.000 2.446 204 G HA2 -0.220 3.756 3.960 0.026 0.000 0.217 204 G HA3 -0.220 3.756 3.960 0.026 0.000 0.217 204 G C 1.583 176.488 174.900 0.007 0.000 1.168 204 G CA 1.010 46.131 45.100 0.035 0.000 0.771 204 G HN 0.467 nan 8.290 nan 0.000 0.551 205 L N 0.852 122.100 121.223 0.041 0.000 2.083 205 L HA -0.086 4.269 4.340 0.026 0.000 0.209 205 L C 3.134 180.032 176.870 0.047 0.000 1.083 205 L CA 1.298 56.171 54.840 0.055 0.000 0.752 205 L CB -0.363 41.745 42.059 0.082 0.000 0.899 205 L HN 0.163 nan 8.230 nan 0.000 0.433 206 S N -0.726 114.993 115.700 0.032 0.000 2.423 206 S HA -0.101 4.385 4.470 0.026 0.000 0.231 206 S C 2.021 176.545 174.600 -0.126 0.000 1.014 206 S CA 0.803 58.994 58.200 -0.014 0.000 0.965 206 S CB -0.091 63.041 63.200 -0.113 0.000 0.785 206 S HN 0.158 nan 8.310 nan 0.000 0.495 207 V N 2.081 121.887 119.914 -0.179 0.000 2.323 207 V HA -0.107 4.029 4.120 0.026 0.000 0.244 207 V C 2.055 177.954 176.094 -0.324 0.000 1.041 207 V CA 1.373 63.452 62.300 -0.368 0.000 1.025 207 V CB -0.546 30.977 31.823 -0.501 0.000 0.656 207 V HN 0.459 nan 8.190 nan 0.000 0.451 208 I N -0.617 119.854 120.570 -0.164 0.000 2.226 208 I HA -0.328 3.858 4.170 0.026 0.000 0.245 208 I C 2.496 178.587 176.117 -0.043 0.000 1.100 208 I CA 1.833 63.078 61.300 -0.090 0.000 1.374 208 I CB -0.308 37.681 38.000 -0.017 0.000 1.057 208 I HN 0.294 nan 8.210 nan 0.000 0.413 209 M N 0.198 119.815 119.600 0.028 0.000 2.117 209 M HA -0.140 4.355 4.480 0.026 0.000 0.262 209 M C 2.377 178.728 176.300 0.085 0.000 1.065 209 M CA 2.139 57.523 55.300 0.141 0.000 1.114 209 M CB -0.865 31.925 32.600 0.318 0.000 1.361 209 M HN 0.353 nan 8.290 nan 0.000 0.408 210 G N -0.640 108.079 108.800 -0.136 0.000 2.408 210 G HA2 -0.182 3.794 3.960 0.026 0.000 0.217 210 G HA3 -0.182 3.794 3.960 0.026 0.000 0.217 210 G C 1.501 176.192 174.900 -0.348 0.000 1.150 210 G CA 0.909 45.653 45.100 -0.593 0.000 0.776 210 G HN 0.464 nan 8.290 nan 0.000 0.542 211 C N 0.104 119.249 119.300 -0.258 0.000 2.432 211 C HA 0.024 4.500 4.460 0.026 0.000 0.277 211 C C 2.738 177.677 174.990 -0.086 0.000 1.249 211 C CA 1.255 60.171 59.018 -0.170 0.000 1.725 211 C CB -0.634 27.038 27.740 -0.114 0.000 2.028 211 C HN 0.581 nan 8.230 nan 0.000 0.477 212 K N 1.165 121.540 120.400 -0.043 0.000 2.057 212 K HA -0.128 4.207 4.320 0.026 0.000 0.207 212 K C 2.026 178.636 176.600 0.016 0.000 1.049 212 K CA 1.649 57.940 56.287 0.007 0.000 0.931 212 K CB -0.291 32.232 32.500 0.039 0.000 0.714 212 K HN 0.408 nan 8.250 nan 0.000 0.440 213 A N 0.568 123.401 122.820 0.021 0.000 2.015 213 A HA 0.011 4.346 4.320 0.026 0.000 0.219 213 A C 2.156 179.733 177.584 -0.011 0.000 1.163 213 A CA 1.492 53.559 52.037 0.049 0.000 0.646 213 A CB -0.512 18.570 19.000 0.137 0.000 0.806 213 A HN 0.462 nan 8.150 nan 0.000 0.448 214 A N -1.777 120.995 122.820 -0.080 0.000 2.167 214 A HA 0.398 4.734 4.320 0.026 0.000 0.214 214 A C 1.724 179.283 177.584 -0.043 0.000 1.151 214 A CA 1.296 53.279 52.037 -0.091 0.000 0.735 214 A CB -0.683 18.216 19.000 -0.167 0.000 0.802 214 A HN 1.838 nan 8.150 nan 0.000 0.467 215 G N -1.997 106.792 108.800 -0.019 0.000 2.131 215 G HA2 0.185 4.160 3.960 0.026 0.000 0.201 215 G HA3 0.185 4.160 3.960 0.026 0.000 0.201 215 G C 0.302 175.211 174.900 0.015 0.000 1.000 215 G CA 0.121 45.224 45.100 0.004 0.000 0.680 215 G HN 1.486 nan 8.290 nan 0.000 0.514 216 A N -0.138 122.689 122.820 0.011 0.000 2.498 216 A HA 0.760 5.095 4.320 0.026 0.000 0.239 216 A C 1.600 179.210 177.584 0.042 0.000 1.068 216 A CA 1.088 53.149 52.037 0.041 0.000 0.766 216 A CB 0.618 19.642 19.000 0.040 0.000 1.003 216 A HN 1.782 nan 8.150 nan 0.000 0.497 217 A N 2.803 125.654 122.820 0.053 0.000 1.984 217 A HA 0.222 4.558 4.320 0.026 0.000 0.214 217 A C 1.199 178.806 177.584 0.038 0.000 1.173 217 A CA 0.723 52.785 52.037 0.041 0.000 0.673 217 A CB 0.103 19.128 19.000 0.041 0.000 0.830 217 A HN 0.777 nan 8.150 nan 0.000 0.453 218 R N -1.239 119.291 120.500 0.050 0.000 2.686 218 R HA 0.709 5.065 4.340 0.026 0.000 0.283 218 R C -1.827 174.502 176.300 0.048 0.000 0.978 218 R CA -0.388 55.735 56.100 0.038 0.000 0.897 218 R CB 1.918 32.238 30.300 0.034 0.000 1.192 218 R HN 0.212 nan 8.270 nan 0.000 0.457 219 I N 4.178 124.765 120.570 0.028 0.000 2.503 219 I HA 0.330 4.516 4.170 0.026 0.000 0.282 219 I C -0.761 175.355 176.117 -0.002 0.000 1.059 219 I CA -0.283 61.036 61.300 0.031 0.000 1.081 219 I CB 1.690 39.703 38.000 0.023 0.000 1.210 219 I HN 0.401 nan 8.210 nan 0.000 0.450 220 I N 5.127 125.691 120.570 -0.009 0.000 2.336 220 I HA 0.465 4.650 4.170 0.026 0.000 0.292 220 I C 0.833 176.889 176.117 -0.102 0.000 0.991 220 I CA -0.360 60.894 61.300 -0.076 0.000 1.227 220 I CB 1.487 39.433 38.000 -0.090 0.000 1.366 220 I HN 0.582 nan 8.210 nan 0.000 0.466 221 G N 5.747 114.462 108.800 -0.142 0.000 2.332 221 G HA2 0.562 4.538 3.960 0.026 0.000 0.310 221 G HA3 0.562 4.538 3.960 0.026 0.000 0.310 221 G C -0.739 174.043 174.900 -0.195 0.000 1.123 221 G CA -0.271 44.755 45.100 -0.124 0.000 0.873 221 G HN 0.361 nan 8.290 nan 0.000 0.460 222 V N 3.065 122.866 119.914 -0.188 0.000 2.540 222 V HA 0.595 4.731 4.120 0.026 0.000 0.302 222 V C -0.812 175.314 176.094 0.054 0.000 1.035 222 V CA -0.694 61.485 62.300 -0.202 0.000 0.873 222 V CB 1.904 33.312 31.823 -0.690 0.000 0.992 222 V HN 0.801 nan 8.190 nan 0.000 0.428 223 D N 2.423 122.983 120.400 0.266 0.000 2.803 223 D HA 0.334 4.990 4.640 0.026 0.000 0.218 223 D C 0.434 176.864 176.300 0.217 0.000 1.245 223 D CA -0.449 53.707 54.000 0.260 0.000 0.821 223 D CB 2.427 43.390 40.800 0.273 0.000 1.626 223 D HN 0.492 nan 8.370 nan 0.000 0.487 224 I N 0.049 120.693 120.570 0.123 0.000 3.564 224 I HA 0.215 4.400 4.170 0.026 0.000 0.294 224 I C 0.454 176.558 176.117 -0.022 0.000 1.289 224 I CA 0.081 61.430 61.300 0.081 0.000 1.325 224 I CB -0.138 37.907 38.000 0.076 0.000 1.039 224 I HN 0.084 nan 8.210 nan 0.000 0.474 225 N N 2.659 121.300 118.700 -0.098 0.000 2.621 225 N HA 0.140 4.896 4.740 0.026 0.000 0.237 225 N C 1.110 176.322 175.510 -0.497 0.000 0.997 225 N CA -0.455 52.479 53.050 -0.193 0.000 0.918 225 N CB 0.809 39.228 38.487 -0.112 0.000 1.122 225 N HN 0.272 nan 8.380 nan 0.000 0.510 226 K N 2.021 122.070 120.400 -0.585 0.000 2.360 226 K HA -0.110 4.225 4.320 0.026 0.000 0.201 226 K C 0.060 176.282 176.600 -0.631 0.000 1.046 226 K CA 1.047 56.723 56.287 -1.019 0.000 0.945 226 K CB 0.195 32.390 32.500 -0.509 0.000 0.750 226 K HN 0.405 nan 8.250 nan 0.000 0.464 227 D N 1.346 121.549 120.400 -0.329 0.000 2.350 227 D HA -0.077 4.578 4.640 0.026 0.000 0.216 227 D C 1.206 177.430 176.300 -0.126 0.000 0.968 227 D CA 0.738 54.641 54.000 -0.163 0.000 0.894 227 D CB 0.139 40.882 40.800 -0.095 0.000 0.909 227 D HN 0.220 nan 8.370 nan 0.000 0.520 228 K N 0.005 120.281 120.400 -0.206 0.000 2.365 228 K HA 0.026 4.362 4.320 0.026 0.000 0.197 228 K C 1.634 178.316 176.600 0.136 0.000 1.042 228 K CA 0.020 56.282 56.287 -0.041 0.000 0.987 228 K CB -0.175 32.309 32.500 -0.027 0.000 0.779 228 K HN 0.156 nan 8.250 nan 0.000 0.484 229 F N 1.663 121.627 119.950 0.023 0.000 2.134 229 F HA -0.117 4.425 4.527 0.025 0.000 0.299 229 F C 2.473 178.286 175.800 0.021 0.000 1.097 229 F CA 0.527 58.539 58.000 0.020 0.000 1.264 229 F CB -1.460 37.550 39.000 0.018 0.000 1.001 229 F HN -0.011 nan 8.300 nan 0.000 0.479 230 A N 0.201 123.145 122.820 0.208 0.000 1.873 230 A HA -0.309 4.026 4.320 0.026 0.000 0.218 230 A C 2.262 179.905 177.584 0.098 0.000 1.193 230 A CA 2.461 54.571 52.037 0.121 0.000 0.629 230 A CB -0.862 18.187 19.000 0.080 0.000 0.826 230 A HN 0.270 nan 8.150 nan 0.000 0.447 231 K N 0.021 120.477 120.400 0.093 0.000 2.097 231 K HA 0.058 4.393 4.320 0.026 0.000 0.205 231 K C 1.947 178.600 176.600 0.087 0.000 1.050 231 K CA 1.612 57.947 56.287 0.079 0.000 0.938 231 K CB -0.576 31.966 32.500 0.071 0.000 0.718 231 K HN 0.337 nan 8.250 nan 0.000 0.442 232 A N 0.723 123.610 122.820 0.111 0.000 1.908 232 A HA -0.190 4.146 4.320 0.026 0.000 0.218 232 A C 2.017 179.641 177.584 0.066 0.000 1.181 232 A CA 2.015 54.109 52.037 0.096 0.000 0.627 232 A CB -0.542 18.538 19.000 0.132 0.000 0.818 232 A HN 0.274 nan 8.150 nan 0.000 0.445 233 K N 0.145 120.586 120.400 0.067 0.000 2.026 233 K HA -0.122 4.214 4.320 0.026 0.000 0.208 233 K C 1.893 178.520 176.600 0.046 0.000 1.048 233 K CA 1.859 58.172 56.287 0.044 0.000 0.929 233 K CB -0.325 32.203 32.500 0.047 0.000 0.713 233 K HN 0.694 nan 8.250 nan 0.000 0.439 234 E N -0.199 120.034 120.200 0.055 0.000 2.118 234 E HA -0.154 4.212 4.350 0.026 0.000 0.195 234 E C 1.501 178.136 176.600 0.058 0.000 0.992 234 E CA 1.553 57.984 56.400 0.052 0.000 0.804 234 E CB -0.094 29.637 29.700 0.052 0.000 0.741 234 E HN 0.284 nan 8.360 nan 0.000 0.458 235 V N -3.224 116.730 119.914 0.066 0.000 3.646 235 V HA 0.410 4.545 4.120 0.026 0.000 0.277 235 V C 1.126 177.260 176.094 0.066 0.000 1.274 235 V CA 0.660 63.005 62.300 0.076 0.000 1.164 235 V CB 0.160 32.040 31.823 0.096 0.000 0.926 235 V HN 0.307 nan 8.190 nan 0.000 0.442 236 G N -0.734 108.095 108.800 0.049 0.000 2.672 236 G HA2 0.115 4.091 3.960 0.026 0.000 0.197 236 G HA3 0.115 4.091 3.960 0.026 0.000 0.197 236 G C 0.384 175.297 174.900 0.022 0.000 0.995 236 G CA -0.037 45.086 45.100 0.037 0.000 0.754 236 G HN 1.324 nan 8.290 nan 0.000 0.505 237 A N 1.137 123.967 122.820 0.017 0.000 2.450 237 A HA 0.601 4.937 4.320 0.026 0.000 0.255 237 A C 1.604 179.182 177.584 -0.010 0.000 1.096 237 A CA 1.464 53.499 52.037 -0.003 0.000 0.778 237 A CB 0.369 19.359 19.000 -0.017 0.000 1.031 237 A HN 1.210 nan 8.150 nan 0.000 0.494 238 T N 0.038 114.583 114.554 -0.016 0.000 3.035 238 T HA 0.230 4.596 4.350 0.026 0.000 0.259 238 T C 0.420 175.097 174.700 -0.038 0.000 1.078 238 T CA 1.012 63.102 62.100 -0.016 0.000 1.132 238 T CB -0.096 68.770 68.868 -0.005 0.000 0.900 238 T HN 0.707 nan 8.240 nan 0.000 0.480 239 E N -1.087 119.072 120.200 -0.068 0.000 2.413 239 E HA 0.647 5.013 4.350 0.026 0.000 0.277 239 E C -1.763 174.712 176.600 -0.207 0.000 0.958 239 E CA -0.904 55.429 56.400 -0.113 0.000 0.779 239 E CB 2.415 32.059 29.700 -0.095 0.000 1.278 239 E HN 0.166 nan 8.360 nan 0.000 0.456 240 C N 1.385 120.479 119.300 -0.342 0.000 2.547 240 C HA 0.712 5.188 4.460 0.026 0.000 0.313 240 C C -0.802 173.785 174.990 -0.671 0.000 1.191 240 C CA -0.561 58.047 59.018 -0.682 0.000 1.474 240 C CB 1.218 28.157 27.740 -1.335 0.000 2.081 240 C HN 0.451 nan 8.230 nan 0.000 0.476 241 V N 3.508 123.105 119.914 -0.528 0.000 2.656 241 V HA 0.528 4.664 4.120 0.026 0.000 0.307 241 V C -0.630 175.525 176.094 0.101 0.000 1.051 241 V CA -0.396 61.816 62.300 -0.147 0.000 0.893 241 V CB 2.040 33.805 31.823 -0.096 0.000 0.999 241 V HN 0.830 nan 8.190 nan 0.000 0.426 242 N N 5.643 124.543 118.700 0.333 0.000 2.476 242 N HA 0.428 5.184 4.740 0.026 0.000 0.257 242 N C -1.986 173.726 175.510 0.337 0.000 0.970 242 N CA -2.238 51.048 53.050 0.394 0.000 0.938 242 N CB 2.399 41.116 38.487 0.383 0.000 1.144 242 N HN 0.171 nan 8.380 nan 0.000 0.500 243 P HA -0.145 nan 4.420 nan 0.000 0.218 243 P C 0.586 178.042 177.300 0.261 0.000 1.146 243 P CA 1.388 64.651 63.100 0.272 0.000 0.813 243 P CB 0.355 32.167 31.700 0.186 0.000 0.778 244 Q N -1.154 118.752 119.800 0.178 0.000 2.436 244 Q HA -0.090 4.266 4.340 0.026 0.000 0.209 244 Q C 0.991 177.025 176.000 0.057 0.000 0.965 244 Q CA 0.709 56.577 55.803 0.108 0.000 0.910 244 Q CB -0.301 28.481 28.738 0.073 0.000 0.980 244 Q HN 0.296 nan 8.270 nan 0.000 0.491 245 D N -0.810 119.603 120.400 0.023 0.000 2.347 245 D HA -0.009 4.647 4.640 0.026 0.000 0.213 245 D C -0.408 175.649 176.300 -0.405 0.000 0.985 245 D CA 0.624 54.500 54.000 -0.206 0.000 0.879 245 D CB 0.261 40.866 40.800 -0.325 0.000 0.919 245 D HN 0.159 nan 8.370 nan 0.000 0.526 246 Y N 0.054 120.375 120.300 0.035 0.000 2.496 246 Y HA 0.315 4.881 4.550 0.026 0.000 0.331 246 Y C 1.576 177.491 175.900 0.025 0.000 1.140 246 Y CA -0.755 57.361 58.100 0.027 0.000 1.166 246 Y CB 1.443 39.918 38.460 0.026 0.000 1.249 246 Y HN -0.420 nan 8.280 nan 0.000 0.479 247 K N 0.654 121.161 120.400 0.179 0.000 2.361 247 K HA 0.043 4.378 4.320 0.026 0.000 0.196 247 K C -0.284 176.380 176.600 0.106 0.000 1.039 247 K CA 0.467 56.819 56.287 0.108 0.000 1.001 247 K CB 0.223 32.764 32.500 0.069 0.000 0.795 247 K HN 0.536 nan 8.250 nan 0.000 0.495 248 K N 1.006 121.483 120.400 0.128 0.000 2.221 248 K HA 0.400 4.735 4.320 0.026 0.000 0.243 248 K C -2.909 173.723 176.600 0.054 0.000 0.968 248 K CA -2.438 53.892 56.287 0.071 0.000 0.846 248 K CB 0.709 33.234 32.500 0.042 0.000 1.141 248 K HN -0.340 nan 8.250 nan 0.000 0.434 249 P HA -0.063 nan 4.420 nan 0.000 0.265 249 P C 0.407 177.701 177.300 -0.011 0.000 1.187 249 P CA -0.215 62.898 63.100 0.022 0.000 0.766 249 P CB 0.313 32.019 31.700 0.010 0.000 0.820 250 I N 2.618 123.195 120.570 0.011 0.000 2.361 250 I HA -0.257 3.929 4.170 0.026 0.000 0.251 250 I C 2.162 178.270 176.117 -0.015 0.000 1.133 250 I CA 1.487 62.768 61.300 -0.032 0.000 1.413 250 I CB -0.634 37.407 38.000 0.067 0.000 1.073 250 I HN 0.391 nan 8.210 nan 0.000 0.424 251 Q N 0.239 120.058 119.800 0.031 0.000 2.124 251 Q HA -0.259 4.097 4.340 0.026 0.000 0.202 251 Q C 1.843 177.820 176.000 -0.038 0.000 0.977 251 Q CA 1.935 57.747 55.803 0.014 0.000 0.850 251 Q CB -0.856 27.873 28.738 -0.016 0.000 0.901 251 Q HN 0.602 nan 8.270 nan 0.000 0.429 252 E N 0.757 120.926 120.200 -0.051 0.000 2.031 252 E HA -0.130 4.236 4.350 0.026 0.000 0.193 252 E C 2.306 178.851 176.600 -0.093 0.000 0.994 252 E CA 1.555 57.918 56.400 -0.061 0.000 0.800 252 E CB -0.033 29.638 29.700 -0.048 0.000 0.752 252 E HN 0.174 nan 8.360 nan 0.000 0.447 253 V N 1.496 121.317 119.914 -0.155 0.000 2.324 253 V HA -0.287 3.849 4.120 0.026 0.000 0.250 253 V C 2.307 178.293 176.094 -0.179 0.000 1.060 253 V CA 1.662 63.815 62.300 -0.245 0.000 1.042 253 V CB -0.486 31.001 31.823 -0.559 0.000 0.650 253 V HN 0.269 nan 8.190 nan 0.000 0.450 254 L N -0.693 120.446 121.223 -0.139 0.000 2.156 254 L HA -0.117 4.238 4.340 0.026 0.000 0.208 254 L C 2.567 179.399 176.870 -0.062 0.000 1.095 254 L CA 1.627 56.412 54.840 -0.091 0.000 0.770 254 L CB -0.854 41.180 42.059 -0.043 0.000 0.914 254 L HN 0.327 nan 8.230 nan 0.000 0.439 255 T N -0.766 113.751 114.554 -0.061 0.000 2.812 255 T HA -0.139 4.227 4.350 0.026 0.000 0.264 255 T C 1.689 176.356 174.700 -0.054 0.000 1.042 255 T CA 1.125 63.189 62.100 -0.060 0.000 1.140 255 T CB -0.069 68.759 68.868 -0.066 0.000 0.870 255 T HN 0.369 nan 8.240 nan 0.000 0.445 256 E N 1.597 121.763 120.200 -0.057 0.000 2.021 256 E HA -0.189 4.177 4.350 0.026 0.000 0.200 256 E C 2.307 178.885 176.600 -0.038 0.000 1.015 256 E CA 1.664 58.037 56.400 -0.045 0.000 0.824 256 E CB -0.363 29.310 29.700 -0.045 0.000 0.762 256 E HN 0.614 nan 8.360 nan 0.000 0.454 257 M N 0.502 120.073 119.600 -0.048 0.000 2.446 257 M HA -0.048 4.448 4.480 0.026 0.000 0.263 257 M C 1.632 177.916 176.300 -0.027 0.000 1.066 257 M CA 1.845 57.123 55.300 -0.037 0.000 1.087 257 M CB -0.179 32.393 32.600 -0.047 0.000 1.406 257 M HN -0.078 nan 8.290 nan 0.000 0.459 258 S N -0.616 115.067 115.700 -0.029 0.000 2.572 258 S HA 0.248 4.733 4.470 0.026 0.000 0.228 258 S C -0.002 174.590 174.600 -0.013 0.000 0.963 258 S CA -0.198 57.993 58.200 -0.015 0.000 0.939 258 S CB -0.863 62.326 63.200 -0.018 0.000 0.804 258 S HN 0.754 nan 8.310 nan 0.000 0.480 259 N N 1.199 119.888 118.700 -0.017 0.000 2.725 259 N HA -0.140 4.616 4.740 0.026 0.000 0.251 259 N C 0.644 176.141 175.510 -0.023 0.000 1.031 259 N CA 0.499 53.541 53.050 -0.015 0.000 0.720 259 N CB -1.448 37.038 38.487 -0.002 0.000 0.930 259 N HN 0.845 nan 8.380 nan 0.000 0.543 260 G N -2.150 106.625 108.800 -0.041 0.000 2.205 260 G HA2 0.357 4.333 3.960 0.026 0.000 0.180 260 G HA3 0.357 4.333 3.960 0.026 0.000 0.180 260 G C 0.362 175.204 174.900 -0.097 0.000 1.004 260 G CA 0.039 45.101 45.100 -0.063 0.000 0.670 260 G HN 1.427 nan 8.290 nan 0.000 0.496 261 G N -1.662 107.088 108.800 -0.083 0.000 2.627 261 G HA2 0.492 4.468 3.960 0.026 0.000 0.680 261 G HA3 0.492 4.468 3.960 0.026 0.000 0.680 261 G C 0.014 174.858 174.900 -0.093 0.000 1.341 261 G CA 0.193 45.227 45.100 -0.109 0.000 0.835 261 G HN 1.911 nan 8.290 nan 0.000 0.643 262 V N -0.661 119.210 119.914 -0.071 0.000 3.083 262 V HA 0.664 4.799 4.120 0.026 0.000 0.306 262 V C 1.137 177.172 176.094 -0.098 0.000 1.077 262 V CA 0.913 63.191 62.300 -0.035 0.000 1.073 262 V CB 1.511 33.346 31.823 0.020 0.000 1.081 262 V HN 0.711 nan 8.190 nan 0.000 0.474 263 D N 1.009 121.361 120.400 -0.080 0.000 2.194 263 D HA 0.181 4.837 4.640 0.026 0.000 0.204 263 D C -0.379 175.482 176.300 -0.733 0.000 0.964 263 D CA 1.460 55.267 54.000 -0.320 0.000 0.846 263 D CB -0.033 40.549 40.800 -0.363 0.000 0.962 263 D HN 0.529 nan 8.370 nan 0.000 0.490 264 F N 0.022 119.967 119.950 -0.009 0.000 2.585 264 F HA 0.374 4.919 4.527 0.029 0.000 0.319 264 F C -0.216 175.472 175.800 -0.186 0.000 1.165 264 F CA -1.219 56.705 58.000 -0.127 0.000 0.949 264 F CB 1.848 40.808 39.000 -0.067 0.000 1.218 264 F HN -0.289 nan 8.300 nan 0.000 0.453 265 S N 1.873 117.461 115.700 -0.186 0.000 2.600 265 S HA 0.906 5.392 4.470 0.026 0.000 0.300 265 S C -1.369 173.017 174.600 -0.357 0.000 1.087 265 S CA -0.662 57.503 58.200 -0.058 0.000 0.965 265 S CB 1.974 65.208 63.200 0.058 0.000 1.089 265 S HN 0.325 nan 8.310 nan 0.000 0.496 266 F N 0.282 120.371 119.950 0.232 0.000 2.573 266 F HA 0.483 5.025 4.527 0.025 0.000 0.316 266 F C -0.062 175.865 175.800 0.211 0.000 1.148 266 F CA -0.596 57.512 58.000 0.180 0.000 0.940 266 F CB 2.021 41.103 39.000 0.137 0.000 1.214 266 F HN 0.615 nan 8.300 nan 0.000 0.448 267 E N 2.894 123.255 120.200 0.269 0.000 2.109 267 E HA 0.488 4.853 4.350 0.026 0.000 0.278 267 E C -0.939 175.788 176.600 0.212 0.000 0.954 267 E CA -0.210 56.299 56.400 0.181 0.000 0.779 267 E CB 1.732 31.469 29.700 0.063 0.000 1.093 267 E HN 0.522 nan 8.360 nan 0.000 0.401 268 V N 6.382 126.436 119.914 0.233 0.000 2.771 268 V HA 0.231 4.367 4.120 0.026 0.000 0.355 268 V C 0.731 176.929 176.094 0.173 0.000 1.289 268 V CA -0.092 62.320 62.300 0.187 0.000 1.231 268 V CB -0.346 31.578 31.823 0.169 0.000 1.396 268 V HN 0.616 nan 8.190 nan 0.000 0.628 269 I N 0.497 121.168 120.570 0.168 0.000 3.650 269 I HA 0.601 4.787 4.170 0.026 0.000 0.261 269 I C 1.499 177.710 176.117 0.157 0.000 1.154 269 I CA 0.807 62.204 61.300 0.162 0.000 1.418 269 I CB 0.711 38.810 38.000 0.164 0.000 1.539 269 I HN 0.442 nan 8.210 nan 0.000 0.449 270 G N 2.357 111.228 108.800 0.118 0.000 2.468 270 G HA2 -0.103 3.872 3.960 0.026 0.000 0.143 270 G HA3 -0.103 3.872 3.960 0.026 0.000 0.143 270 G C -0.346 174.578 174.900 0.041 0.000 1.065 270 G CA -0.704 44.442 45.100 0.076 0.000 0.776 270 G HN 0.193 nan 8.290 nan 0.000 0.486 271 R N -0.501 120.024 120.500 0.043 0.000 2.628 271 R HA 0.598 4.953 4.340 0.026 0.000 0.288 271 R C 1.646 177.958 176.300 0.020 0.000 0.980 271 R CA -0.992 55.127 56.100 0.031 0.000 0.891 271 R CB 1.319 31.648 30.300 0.049 0.000 1.188 271 R HN 0.100 nan 8.270 nan 0.000 0.450 272 L N 1.951 123.182 121.223 0.013 0.000 2.013 272 L HA -0.294 4.062 4.340 0.026 0.000 0.212 272 L C 2.078 178.964 176.870 0.026 0.000 1.073 272 L CA 1.755 56.607 54.840 0.020 0.000 0.753 272 L CB -0.394 41.674 42.059 0.014 0.000 0.890 272 L HN 0.793 nan 8.230 nan 0.000 0.432 273 D N -0.470 119.940 120.400 0.017 0.000 2.144 273 D HA -0.195 4.461 4.640 0.026 0.000 0.199 273 D C 1.847 178.131 176.300 -0.028 0.000 0.984 273 D CA 2.094 56.098 54.000 0.005 0.000 0.834 273 D CB -0.551 40.259 40.800 0.016 0.000 0.955 273 D HN 0.426 nan 8.370 nan 0.000 0.465 274 T N -1.319 113.215 114.554 -0.032 0.000 2.904 274 T HA -0.007 4.359 4.350 0.026 0.000 0.267 274 T C 2.339 176.916 174.700 -0.204 0.000 1.059 274 T CA 0.628 62.648 62.100 -0.134 0.000 1.137 274 T CB -0.350 68.498 68.868 -0.034 0.000 0.879 274 T HN 0.074 nan 8.240 nan 0.000 0.467 275 M N 0.884 120.454 119.600 -0.050 0.000 2.086 275 M HA -0.057 4.438 4.480 0.026 0.000 0.261 275 M C 2.504 178.834 176.300 0.049 0.000 1.067 275 M CA 1.380 56.712 55.300 0.052 0.000 1.116 275 M CB -0.629 32.061 32.600 0.150 0.000 1.348 275 M HN 0.144 nan 8.290 nan 0.000 0.407 276 V N -0.146 119.778 119.914 0.018 0.000 2.295 276 V HA -0.244 3.891 4.120 0.026 0.000 0.246 276 V C 2.328 178.296 176.094 -0.211 0.000 1.049 276 V CA 2.264 64.504 62.300 -0.101 0.000 1.024 276 V CB -1.083 30.712 31.823 -0.046 0.000 0.648 276 V HN 0.500 nan 8.190 nan 0.000 0.447 277 T N 0.392 114.830 114.554 -0.194 0.000 2.759 277 T HA -0.204 4.161 4.350 0.026 0.000 0.269 277 T C 2.014 176.504 174.700 -0.350 0.000 1.042 277 T CA 1.717 63.684 62.100 -0.222 0.000 1.140 277 T CB -0.409 68.346 68.868 -0.188 0.000 0.864 277 T HN 0.583 nan 8.240 nan 0.000 0.455 278 A N 1.061 123.540 122.820 -0.567 0.000 1.898 278 A HA 0.076 4.411 4.320 0.026 0.000 0.216 278 A C 2.291 179.695 177.584 -0.300 0.000 1.181 278 A CA 0.946 52.636 52.037 -0.577 0.000 0.620 278 A CB -0.800 17.837 19.000 -0.605 0.000 0.819 278 A HN 0.473 nan 8.150 nan 0.000 0.442 279 L N -0.108 120.895 121.223 -0.367 0.000 2.046 279 L HA -0.170 4.185 4.340 0.026 0.000 0.208 279 L C 2.557 179.192 176.870 -0.392 0.000 1.077 279 L CA 2.081 56.606 54.840 -0.525 0.000 0.747 279 L CB -0.365 41.105 42.059 -0.983 0.000 0.896 279 L HN 0.399 nan 8.230 nan 0.000 0.432 280 S N -0.476 115.031 115.700 -0.322 0.000 2.383 280 S HA -0.215 4.271 4.470 0.026 0.000 0.227 280 S C 1.996 176.494 174.600 -0.170 0.000 1.026 280 S CA 1.300 59.358 58.200 -0.237 0.000 0.981 280 S CB -0.721 62.372 63.200 -0.178 0.000 0.818 280 S HN 0.807 nan 8.310 nan 0.000 0.472 281 C N 2.178 121.409 119.300 -0.115 0.000 2.466 281 C HA 0.218 4.694 4.460 0.026 0.000 0.283 281 C C 1.544 176.485 174.990 -0.082 0.000 1.472 281 C CA -1.185 57.805 59.018 -0.047 0.000 1.765 281 C CB -2.480 25.310 27.740 0.085 0.000 1.724 281 C HN 0.678 nan 8.230 nan 0.000 0.560 282 C N 1.045 120.261 119.300 -0.140 0.000 2.405 282 C HA 0.422 4.897 4.460 0.026 0.000 0.365 282 C C 0.536 175.382 174.990 -0.240 0.000 1.233 282 C CA -0.641 58.271 59.018 -0.176 0.000 2.230 282 C CB 0.221 27.845 27.740 -0.193 0.000 2.443 282 C HN 0.653 nan 8.230 nan 0.000 0.556 283 Q N 2.353 121.967 119.800 -0.310 0.000 2.262 283 Q HA -0.037 4.319 4.340 0.026 0.000 0.298 283 Q C 1.537 177.268 176.000 -0.449 0.000 1.083 283 Q CA 1.038 56.577 55.803 -0.439 0.000 0.962 283 Q CB 0.633 28.908 28.738 -0.773 0.000 1.104 283 Q HN 1.056 nan 8.270 nan 0.000 0.376 284 E N 3.473 123.473 120.200 -0.334 0.000 2.171 284 E HA -0.238 4.127 4.350 0.026 0.000 0.197 284 E C 0.908 177.352 176.600 -0.259 0.000 0.997 284 E CA 1.490 57.734 56.400 -0.261 0.000 0.810 284 E CB 0.010 29.593 29.700 -0.196 0.000 0.738 284 E HN 0.595 nan 8.360 nan 0.000 0.467 285 A N 0.412 123.029 122.820 -0.338 0.000 1.997 285 A HA 0.019 4.354 4.320 0.026 0.000 0.212 285 A C 1.164 178.668 177.584 -0.133 0.000 1.178 285 A CA 0.796 52.720 52.037 -0.188 0.000 0.698 285 A CB -0.215 18.740 19.000 -0.074 0.000 0.842 285 A HN 0.578 nan 8.150 nan 0.000 0.458 286 Y N -2.892 117.342 120.300 -0.111 0.000 2.767 286 Y HA 0.551 5.117 4.550 0.026 0.000 0.254 286 Y C 0.638 176.419 175.900 -0.198 0.000 1.133 286 Y CA -1.255 56.767 58.100 -0.130 0.000 1.225 286 Y CB -0.837 37.553 38.460 -0.118 0.000 1.312 286 Y HN 0.087 nan 8.280 nan 0.000 0.560 287 G N 1.169 109.774 108.800 -0.325 0.000 2.544 287 G HA2 0.444 4.419 3.960 0.026 0.000 0.242 287 G HA3 0.444 4.419 3.960 0.026 0.000 0.242 287 G C -0.958 173.808 174.900 -0.223 0.000 1.247 287 G CA -0.172 44.753 45.100 -0.292 0.000 0.840 287 G HN 0.125 nan 8.290 nan 0.000 0.578 288 V N 0.332 120.086 119.914 -0.267 0.000 2.604 288 V HA 0.641 4.777 4.120 0.026 0.000 0.305 288 V C 0.002 176.025 176.094 -0.118 0.000 1.043 288 V CA -0.660 61.565 62.300 -0.126 0.000 0.888 288 V CB 1.916 33.736 31.823 -0.005 0.000 0.995 288 V HN 0.811 nan 8.190 nan 0.000 0.429 289 S N 3.469 119.134 115.700 -0.059 0.000 2.594 289 S HA 0.780 5.265 4.470 0.026 0.000 0.296 289 S C -1.164 173.478 174.600 0.070 0.000 1.124 289 S CA -0.432 57.729 58.200 -0.064 0.000 1.011 289 S CB 1.582 64.726 63.200 -0.094 0.000 1.016 289 S HN 0.472 nan 8.310 nan 0.000 0.485 290 V N 6.216 126.083 119.914 -0.079 0.000 2.448 290 V HA 0.502 4.637 4.120 0.026 0.000 0.295 290 V C -0.243 175.913 176.094 0.103 0.000 1.025 290 V CA -0.692 61.622 62.300 0.022 0.000 0.859 290 V CB 1.569 33.401 31.823 0.015 0.000 0.988 290 V HN 0.852 nan 8.190 nan 0.000 0.431 291 I N 4.802 125.410 120.570 0.064 0.000 2.337 291 I HA 0.197 4.383 4.170 0.026 0.000 0.291 291 I C 0.723 176.870 176.117 0.050 0.000 1.046 291 I CA 0.243 61.568 61.300 0.041 0.000 1.324 291 I CB 1.374 39.324 38.000 -0.083 0.000 1.409 291 I HN 0.426 nan 8.210 nan 0.000 0.494 292 V N 5.290 125.264 119.914 0.099 0.000 3.219 292 V HA 0.171 4.307 4.120 0.026 0.000 0.240 292 V C 1.341 177.487 176.094 0.086 0.000 1.222 292 V CA 0.271 62.629 62.300 0.096 0.000 1.181 292 V CB 0.180 32.082 31.823 0.132 0.000 0.941 292 V HN 0.846 nan 8.190 nan 0.000 0.471 293 G N 0.812 109.670 108.800 0.098 0.000 2.484 293 G HA2 0.319 4.295 3.960 0.026 0.000 0.235 293 G HA3 0.319 4.295 3.960 0.026 0.000 0.235 293 G C -0.449 174.488 174.900 0.061 0.000 1.282 293 G CA 0.116 45.279 45.100 0.104 0.000 0.857 293 G HN 0.110 nan 8.290 nan 0.000 0.571 294 V N 5.438 125.404 119.914 0.085 0.000 2.383 294 V HA 0.297 4.433 4.120 0.026 0.000 0.275 294 V C -1.457 174.571 176.094 -0.109 0.000 1.036 294 V CA -1.138 61.157 62.300 -0.010 0.000 0.889 294 V CB 1.492 33.337 31.823 0.037 0.000 0.985 294 V HN 0.692 nan 8.190 nan 0.000 0.459 295 P HA 0.381 nan 4.420 nan 0.000 0.278 295 P C -2.871 174.337 177.300 -0.153 0.000 1.258 295 P CA -2.427 60.608 63.100 -0.108 0.000 0.811 295 P CB 0.147 31.801 31.700 -0.076 0.000 1.063 296 P HA 0.036 nan 4.420 nan 0.000 0.262 296 P C -0.203 177.047 177.300 -0.083 0.000 1.199 296 P CA 0.412 63.444 63.100 -0.113 0.000 0.763 296 P CB -0.349 31.310 31.700 -0.068 0.000 0.790 297 D N 2.987 123.340 120.400 -0.078 0.000 2.730 297 D HA -0.094 4.561 4.640 0.026 0.000 0.225 297 D C 0.256 176.533 176.300 -0.038 0.000 1.107 297 D CA 1.354 55.323 54.000 -0.052 0.000 0.837 297 D CB 0.019 40.795 40.800 -0.039 0.000 1.171 297 D HN 0.311 nan 8.370 nan 0.000 0.498 298 S N 0.389 116.069 115.700 -0.034 0.000 3.146 298 S HA -0.274 4.212 4.470 0.026 0.000 0.285 298 S C -0.022 174.562 174.600 -0.027 0.000 1.293 298 S CA 0.834 59.017 58.200 -0.027 0.000 1.137 298 S CB -1.246 61.942 63.200 -0.020 0.000 1.357 298 S HN 0.746 nan 8.310 nan 0.000 0.678 299 Q N 0.966 120.748 119.800 -0.031 0.000 2.261 299 Q HA 0.384 4.740 4.340 0.026 0.000 0.252 299 Q C 0.180 176.163 176.000 -0.027 0.000 0.915 299 Q CA -0.119 55.669 55.803 -0.026 0.000 0.915 299 Q CB 0.677 29.400 28.738 -0.025 0.000 1.204 299 Q HN 0.467 nan 8.270 nan 0.000 0.421 300 N N 1.484 120.173 118.700 -0.019 0.000 2.489 300 N HA 0.432 5.187 4.740 0.026 0.000 0.284 300 N C -0.884 174.624 175.510 -0.003 0.000 1.158 300 N CA -0.555 52.485 53.050 -0.016 0.000 0.965 300 N CB 0.882 39.362 38.487 -0.011 0.000 1.195 300 N HN 0.283 nan 8.380 nan 0.000 0.506 301 L N -1.550 119.677 121.223 0.007 0.000 2.304 301 L HA 0.722 5.078 4.340 0.026 0.000 0.268 301 L C -0.093 176.804 176.870 0.045 0.000 1.010 301 L CA -0.664 54.197 54.840 0.034 0.000 0.813 301 L CB 1.298 43.398 42.059 0.070 0.000 1.315 301 L HN 0.221 nan 8.230 nan 0.000 0.445 302 S N 1.110 116.840 115.700 0.050 0.000 2.478 302 S HA 0.906 5.391 4.470 0.026 0.000 0.312 302 S C -0.643 173.986 174.600 0.049 0.000 1.094 302 S CA -0.558 57.668 58.200 0.042 0.000 1.081 302 S CB 1.129 64.341 63.200 0.021 0.000 1.007 302 S HN 0.738 nan 8.310 nan 0.000 0.475 303 M N 2.340 121.970 119.600 0.050 0.000 2.578 303 M HA 0.579 5.074 4.480 0.026 0.000 0.276 303 M C -1.163 175.135 176.300 -0.003 0.000 1.245 303 M CA -0.789 54.520 55.300 0.016 0.000 0.871 303 M CB 0.935 33.557 32.600 0.037 0.000 1.722 303 M HN 0.294 nan 8.290 nan 0.000 0.473 304 N N 1.932 120.606 118.700 -0.044 0.000 2.411 304 N HA 0.406 5.162 4.740 0.026 0.000 0.259 304 N C -2.010 173.471 175.510 -0.049 0.000 1.103 304 N CA -1.729 51.296 53.050 -0.042 0.000 0.954 304 N CB 1.193 39.647 38.487 -0.055 0.000 1.085 304 N HN 0.520 nan 8.380 nan 0.000 0.485 305 P HA -0.089 nan 4.420 nan 0.000 0.223 305 P C 1.412 178.689 177.300 -0.039 0.000 1.144 305 P CA 0.845 63.936 63.100 -0.014 0.000 0.783 305 P CB 0.226 31.930 31.700 0.006 0.000 0.771 306 M N -1.315 118.255 119.600 -0.050 0.000 2.446 306 M HA -0.041 4.455 4.480 0.026 0.000 0.263 306 M C 1.919 178.167 176.300 -0.087 0.000 1.066 306 M CA 1.023 56.288 55.300 -0.059 0.000 1.087 306 M CB -1.304 31.263 32.600 -0.055 0.000 1.406 306 M HN 0.053 nan 8.290 nan 0.000 0.459 307 L N -0.811 120.341 121.223 -0.118 0.000 2.141 307 L HA -0.194 4.162 4.340 0.026 0.000 0.209 307 L C 2.199 178.969 176.870 -0.167 0.000 1.094 307 L CA 0.919 55.655 54.840 -0.173 0.000 0.763 307 L CB -0.451 41.457 42.059 -0.251 0.000 0.908 307 L HN 0.277 nan 8.230 nan 0.000 0.437 308 L N -1.441 119.710 121.223 -0.120 0.000 2.202 308 L HA -0.105 4.250 4.340 0.026 0.000 0.205 308 L C 2.377 179.216 176.870 -0.053 0.000 1.083 308 L CA 0.222 55.017 54.840 -0.076 0.000 0.790 308 L CB -0.210 41.841 42.059 -0.014 0.000 0.942 308 L HN 0.175 nan 8.230 nan 0.000 0.452 309 L N 0.306 121.502 121.223 -0.046 0.000 2.079 309 L HA -0.206 4.150 4.340 0.026 0.000 0.210 309 L C 2.722 179.567 176.870 -0.042 0.000 1.081 309 L CA 1.893 56.713 54.840 -0.034 0.000 0.752 309 L CB -0.349 41.692 42.059 -0.029 0.000 0.896 309 L HN 0.310 nan 8.230 nan 0.000 0.433 310 S N -1.475 114.188 115.700 -0.061 0.000 2.469 310 S HA 0.103 4.589 4.470 0.026 0.000 0.238 310 S C 1.562 176.123 174.600 -0.065 0.000 0.998 310 S CA 0.714 58.874 58.200 -0.066 0.000 0.957 310 S CB -0.191 62.956 63.200 -0.088 0.000 0.764 310 S HN 0.663 nan 8.310 nan 0.000 0.514 311 G N 0.645 109.408 108.800 -0.062 0.000 2.485 311 G HA2 -0.124 3.852 3.960 0.026 0.000 0.181 311 G HA3 -0.124 3.852 3.960 0.026 0.000 0.181 311 G C 0.111 174.975 174.900 -0.060 0.000 0.999 311 G CA -0.599 44.474 45.100 -0.045 0.000 0.721 311 G HN 0.456 nan 8.290 nan 0.000 0.486 312 R N 0.695 121.134 120.500 -0.103 0.000 2.817 312 R HA 0.410 4.765 4.340 0.026 0.000 0.264 312 R C -0.405 175.863 176.300 -0.054 0.000 1.009 312 R CA 1.038 57.066 56.100 -0.119 0.000 1.133 312 R CB 0.121 30.306 30.300 -0.191 0.000 1.013 312 R HN 0.149 nan 8.270 nan 0.000 0.453 313 T N 1.372 115.904 114.554 -0.036 0.000 2.812 313 T HA 0.251 4.617 4.350 0.026 0.000 0.282 313 T C -1.355 173.415 174.700 0.118 0.000 0.990 313 T CA -0.496 61.628 62.100 0.040 0.000 0.960 313 T CB 0.909 69.799 68.868 0.037 0.000 0.948 313 T HN 0.391 nan 8.240 nan 0.000 0.438 314 W N 5.728 126.993 121.300 -0.058 0.000 2.600 314 W HA 0.603 5.279 4.660 0.026 0.000 0.325 314 W C -0.590 175.897 176.519 -0.053 0.000 1.034 314 W CA -1.546 55.759 57.345 -0.066 0.000 1.226 314 W CB 1.025 30.446 29.460 -0.065 0.000 1.379 314 W HN 0.702 nan 8.180 nan 0.000 0.466 315 K N 3.714 124.190 120.400 0.127 0.000 2.499 315 K HA 0.940 5.275 4.320 0.026 0.000 0.277 315 K C -0.729 175.811 176.600 -0.099 0.000 1.025 315 K CA -1.001 55.262 56.287 -0.040 0.000 0.900 315 K CB 1.852 34.356 32.500 0.007 0.000 1.494 315 K HN 0.522 nan 8.250 nan 0.000 0.442 316 G N -0.685 108.045 108.800 -0.116 0.000 2.684 316 G HA2 0.774 4.750 3.960 0.026 0.000 0.290 316 G HA3 0.774 4.750 3.960 0.026 0.000 0.290 316 G C -1.842 173.005 174.900 -0.088 0.000 1.425 316 G CA -0.535 44.503 45.100 -0.104 0.000 0.822 316 G HN 0.819 nan 8.290 nan 0.000 0.482 317 A N -0.367 122.413 122.820 -0.066 0.000 2.608 317 A HA 0.672 5.007 4.320 0.026 0.000 0.292 317 A C -1.575 175.993 177.584 -0.026 0.000 1.066 317 A CA -0.557 51.441 52.037 -0.065 0.000 0.676 317 A CB 1.282 20.254 19.000 -0.046 0.000 1.277 317 A HN 0.711 nan 8.150 nan 0.000 0.413 318 I N 1.435 121.995 120.570 -0.016 0.000 2.336 318 I HA 0.420 4.605 4.170 0.026 0.000 0.292 318 I C 0.339 176.625 176.117 0.282 0.000 0.991 318 I CA -0.067 61.303 61.300 0.117 0.000 1.227 318 I CB 0.592 38.631 38.000 0.065 0.000 1.366 318 I HN 0.950 nan 8.210 nan 0.000 0.466 319 F N 6.170 126.227 119.950 0.178 0.000 3.040 319 F HA -0.225 4.309 4.527 0.011 0.000 0.298 319 F C 1.255 177.120 175.800 0.108 0.000 0.948 319 F CA 0.792 58.893 58.000 0.169 0.000 1.022 319 F CB -1.215 37.768 39.000 -0.028 0.000 1.023 319 F HN 0.895 nan 8.300 nan 0.000 0.742 320 G N 0.426 109.187 108.800 -0.065 0.000 2.244 320 G HA2 0.065 4.041 3.960 0.026 0.000 0.274 320 G HA3 0.065 4.041 3.960 0.026 0.000 0.274 320 G C 2.336 176.979 174.900 -0.429 0.000 1.002 320 G CA 1.329 46.258 45.100 -0.284 0.000 0.740 320 G HN 2.448 nan 8.290 nan 0.000 0.516 321 G N -2.225 106.447 108.800 -0.213 0.000 2.184 321 G HA2 -0.232 3.744 3.960 0.026 0.000 0.264 321 G HA3 -0.232 3.744 3.960 0.026 0.000 0.264 321 G C 0.394 175.215 174.900 -0.131 0.000 0.975 321 G CA 0.496 45.490 45.100 -0.177 0.000 0.642 321 G HN 1.110 nan 8.290 nan 0.000 0.536 322 F N 1.502 121.433 119.950 -0.031 0.000 2.484 322 F HA 0.417 4.965 4.527 0.036 0.000 0.360 322 F C 1.303 177.194 175.800 0.152 0.000 1.101 322 F CA -0.288 57.722 58.000 0.016 0.000 1.251 322 F CB 0.747 39.646 39.000 -0.169 0.000 1.132 322 F HN -0.085 nan 8.300 nan 0.000 0.570 323 K N 2.530 123.122 120.400 0.320 0.000 2.336 323 K HA 0.055 4.391 4.320 0.026 0.000 0.290 323 K C 1.266 178.005 176.600 0.231 0.000 1.067 323 K CA 0.122 56.538 56.287 0.215 0.000 0.962 323 K CB 0.532 33.123 32.500 0.150 0.000 1.008 323 K HN 0.825 nan 8.250 nan 0.000 0.467 324 S N 3.580 119.401 115.700 0.201 0.000 2.389 324 S HA -0.337 4.149 4.470 0.026 0.000 0.229 324 S C 1.884 176.527 174.600 0.071 0.000 1.048 324 S CA 1.495 59.773 58.200 0.129 0.000 1.117 324 S CB -0.172 62.937 63.200 -0.152 0.000 1.020 324 S HN 0.665 nan 8.310 nan 0.000 0.430 325 K N 0.833 121.249 120.400 0.027 0.000 2.097 325 K HA -0.091 4.244 4.320 0.026 0.000 0.205 325 K C 1.631 178.251 176.600 0.033 0.000 1.050 325 K CA 1.556 57.852 56.287 0.015 0.000 0.938 325 K CB -0.193 32.307 32.500 0.000 0.000 0.718 325 K HN 0.403 nan 8.250 nan 0.000 0.442 326 D N -0.466 119.966 120.400 0.052 0.000 2.162 326 D HA -0.047 4.609 4.640 0.026 0.000 0.203 326 D C 1.789 178.116 176.300 0.046 0.000 0.967 326 D CA 0.981 55.012 54.000 0.051 0.000 0.840 326 D CB 0.114 40.956 40.800 0.068 0.000 0.972 326 D HN 0.112 nan 8.370 nan 0.000 0.482 327 S N 0.097 115.827 115.700 0.050 0.000 2.406 327 S HA -0.034 4.451 4.470 0.026 0.000 0.224 327 S C 2.364 176.911 174.600 -0.090 0.000 1.030 327 S CA 0.110 58.280 58.200 -0.050 0.000 0.958 327 S CB -0.127 62.945 63.200 -0.212 0.000 0.811 327 S HN 0.034 nan 8.310 nan 0.000 0.489 328 V N 3.406 123.317 119.914 -0.005 0.000 2.231 328 V HA -0.175 3.960 4.120 0.026 0.000 0.250 328 V C -0.629 175.473 176.094 0.012 0.000 1.058 328 V CA 2.150 64.464 62.300 0.023 0.000 1.022 328 V CB -1.745 30.116 31.823 0.062 0.000 0.640 328 V HN 0.341 nan 8.190 nan 0.000 0.445 329 P HA -0.155 nan 4.420 nan 0.000 0.215 329 P C 1.526 178.836 177.300 0.017 0.000 1.153 329 P CA 1.525 64.634 63.100 0.015 0.000 0.853 329 P CB -0.077 31.631 31.700 0.013 0.000 0.788 330 K N -0.623 119.784 120.400 0.011 0.000 2.097 330 K HA -0.057 4.279 4.320 0.026 0.000 0.205 330 K C 2.127 178.754 176.600 0.044 0.000 1.050 330 K CA 1.025 57.325 56.287 0.023 0.000 0.938 330 K CB -0.778 31.736 32.500 0.024 0.000 0.718 330 K HN 0.111 nan 8.250 nan 0.000 0.442 331 L N 0.524 121.762 121.223 0.024 0.000 2.046 331 L HA -0.209 4.147 4.340 0.026 0.000 0.208 331 L C 2.282 179.272 176.870 0.200 0.000 1.077 331 L CA 0.965 55.884 54.840 0.132 0.000 0.747 331 L CB -0.478 41.588 42.059 0.011 0.000 0.896 331 L HN 0.007 nan 8.230 nan 0.000 0.432 332 V N -0.094 119.878 119.914 0.098 0.000 2.295 332 V HA -0.293 3.842 4.120 0.026 0.000 0.246 332 V C 2.749 178.875 176.094 0.053 0.000 1.049 332 V CA 1.774 64.120 62.300 0.077 0.000 1.024 332 V CB -0.943 30.905 31.823 0.041 0.000 0.648 332 V HN 0.486 nan 8.190 nan 0.000 0.447 333 A N 0.155 122.991 122.820 0.027 0.000 1.865 333 A HA -0.287 4.049 4.320 0.026 0.000 0.217 333 A C 2.006 179.558 177.584 -0.052 0.000 1.191 333 A CA 2.164 54.197 52.037 -0.007 0.000 0.623 333 A CB -0.764 18.236 19.000 -0.000 0.000 0.826 333 A HN 0.551 nan 8.150 nan 0.000 0.444 334 D N -1.136 119.245 120.400 -0.031 0.000 2.149 334 D HA -0.165 4.491 4.640 0.026 0.000 0.198 334 D C 1.604 177.657 176.300 -0.412 0.000 0.990 334 D CA 1.462 55.397 54.000 -0.108 0.000 0.839 334 D CB -0.460 40.398 40.800 0.095 0.000 0.948 334 D HN 0.511 nan 8.370 nan 0.000 0.460 335 F N 1.108 120.633 119.950 -0.708 0.000 2.186 335 F HA -0.144 4.394 4.527 0.019 0.000 0.299 335 F C 2.147 177.674 175.800 -0.455 0.000 1.090 335 F CA 0.992 58.434 58.000 -0.928 0.000 1.307 335 F CB -0.099 38.477 39.000 -0.708 0.000 1.019 335 F HN -0.205 nan 8.300 nan 0.000 0.489 336 M N 0.448 119.878 119.600 -0.282 0.000 2.213 336 M HA -0.052 4.444 4.480 0.026 0.000 0.263 336 M C 2.258 178.351 176.300 -0.345 0.000 1.062 336 M CA 1.420 56.538 55.300 -0.304 0.000 1.105 336 M CB -2.012 30.520 32.600 -0.113 0.000 1.385 336 M HN 0.296 nan 8.290 nan 0.000 0.417 337 A N -0.375 122.273 122.820 -0.286 0.000 2.259 337 A HA 0.012 4.347 4.320 0.026 0.000 0.208 337 A C 0.972 178.394 177.584 -0.271 0.000 1.201 337 A CA 0.214 52.116 52.037 -0.224 0.000 0.824 337 A CB -0.506 18.409 19.000 -0.141 0.000 0.838 337 A HN 0.560 nan 8.150 nan 0.000 0.485 338 K N -1.214 118.931 120.400 -0.424 0.000 3.160 338 K HA -0.185 4.151 4.320 0.026 0.000 0.280 338 K C 0.442 176.871 176.600 -0.286 0.000 1.154 338 K CA 0.879 56.914 56.287 -0.419 0.000 0.822 338 K CB -0.949 31.373 32.500 -0.297 0.000 1.239 338 K HN 0.439 nan 8.250 nan 0.000 0.489 339 K N -0.053 120.174 120.400 -0.289 0.000 2.283 339 K HA -0.060 4.275 4.320 0.026 0.000 0.202 339 K C 0.973 177.609 176.600 0.059 0.000 1.048 339 K CA 1.372 57.610 56.287 -0.082 0.000 0.948 339 K CB -0.160 32.343 32.500 0.004 0.000 0.742 339 K HN 0.425 nan 8.250 nan 0.000 0.458 340 F N -2.328 117.587 119.950 -0.059 0.000 2.686 340 F HA 0.674 5.209 4.527 0.014 0.000 0.311 340 F C -1.220 174.550 175.800 -0.050 0.000 1.128 340 F CA -1.960 56.009 58.000 -0.053 0.000 0.946 340 F CB 0.851 39.753 39.000 -0.163 0.000 1.336 340 F HN -0.214 nan 8.300 nan 0.000 0.457 341 A N 1.454 124.414 122.820 0.233 0.000 2.340 341 A HA 0.804 5.140 4.320 0.026 0.000 0.331 341 A C -0.467 177.219 177.584 0.169 0.000 1.140 341 A CA -0.713 51.438 52.037 0.191 0.000 0.801 341 A CB 1.304 20.379 19.000 0.126 0.000 1.234 341 A HN 1.001 nan 8.150 nan 0.000 0.469 342 L N 0.035 121.350 121.223 0.152 0.000 2.609 342 L HA 0.095 4.450 4.340 0.026 0.000 0.230 342 L C 1.082 177.979 176.870 0.044 0.000 1.064 342 L CA 0.147 54.987 54.840 0.001 0.000 0.873 342 L CB -0.076 41.850 42.059 -0.222 0.000 1.139 342 L HN 0.679 nan 8.230 nan 0.000 0.490 343 D N 1.129 121.578 120.400 0.081 0.000 2.133 343 D HA -0.154 4.502 4.640 0.026 0.000 0.195 343 D C -0.684 175.648 176.300 0.053 0.000 0.997 343 D CA 1.426 55.462 54.000 0.059 0.000 0.840 343 D CB -1.298 39.538 40.800 0.059 0.000 0.947 343 D HN 0.239 nan 8.370 nan 0.000 0.452 344 P HA -0.086 nan 4.420 nan 0.000 0.219 344 P C 1.484 178.825 177.300 0.069 0.000 1.146 344 P CA 0.793 63.934 63.100 0.067 0.000 0.808 344 P CB -0.080 31.671 31.700 0.084 0.000 0.779 345 L N -1.864 119.405 121.223 0.078 0.000 2.418 345 L HA 0.065 4.421 4.340 0.026 0.000 0.218 345 L C 1.086 177.992 176.870 0.060 0.000 1.125 345 L CA 0.216 55.103 54.840 0.079 0.000 0.835 345 L CB -0.423 41.694 42.059 0.097 0.000 0.953 345 L HN -0.070 nan 8.230 nan 0.000 0.454 346 I N 0.645 121.241 120.570 0.044 0.000 2.297 346 I HA 0.039 4.225 4.170 0.026 0.000 0.291 346 I C 1.077 177.203 176.117 0.016 0.000 1.033 346 I CA 0.004 61.323 61.300 0.033 0.000 1.253 346 I CB 1.331 39.343 38.000 0.019 0.000 1.396 346 I HN 0.064 nan 8.210 nan 0.000 0.476 347 T N 0.227 114.802 114.554 0.035 0.000 2.985 347 T HA 0.254 4.619 4.350 0.026 0.000 0.254 347 T C 0.243 174.767 174.700 -0.294 0.000 1.021 347 T CA 0.033 62.087 62.100 -0.076 0.000 0.957 347 T CB 0.027 68.922 68.868 0.046 0.000 1.047 347 T HN 0.486 nan 8.240 nan 0.000 0.511 348 H N -0.256 118.804 119.070 -0.016 0.000 2.974 348 H HA 0.718 5.289 4.556 0.025 0.000 0.366 348 H C -1.496 173.815 175.328 -0.028 0.000 1.155 348 H CA -0.753 55.281 56.048 -0.023 0.000 1.186 348 H CB 2.132 31.875 29.762 -0.032 0.000 1.799 348 H HN 0.025 nan 8.280 nan 0.000 0.541 349 V N 4.183 124.149 119.914 0.086 0.000 2.588 349 V HA 0.499 4.635 4.120 0.026 0.000 0.304 349 V C -0.617 175.491 176.094 0.022 0.000 1.042 349 V CA -0.570 61.750 62.300 0.033 0.000 0.877 349 V CB 1.658 33.488 31.823 0.012 0.000 0.996 349 V HN 0.523 nan 8.190 nan 0.000 0.425 350 L N 5.569 126.787 121.223 -0.008 0.000 2.424 350 L HA 0.595 4.951 4.340 0.026 0.000 0.258 350 L C -2.666 174.169 176.870 -0.057 0.000 0.995 350 L CA -1.880 52.942 54.840 -0.030 0.000 0.821 350 L CB 3.680 45.712 42.059 -0.045 0.000 1.383 350 L HN 0.399 nan 8.230 nan 0.000 0.410 351 P HA 0.016 nan 4.420 nan 0.000 0.275 351 P C 0.615 177.853 177.300 -0.104 0.000 1.227 351 P CA -0.227 62.834 63.100 -0.066 0.000 0.781 351 P CB 0.705 32.381 31.700 -0.039 0.000 0.906 352 F N 3.449 123.169 119.950 -0.383 0.000 2.141 352 F HA -0.265 4.278 4.527 0.028 0.000 0.300 352 F C 1.570 177.189 175.800 -0.302 0.000 1.079 352 F CA 2.044 59.742 58.000 -0.504 0.000 1.264 352 F CB -0.815 37.691 39.000 -0.825 0.000 1.011 352 F HN 0.284 nan 8.300 nan 0.000 0.487 353 E N 0.195 120.159 120.200 -0.393 0.000 2.267 353 E HA -0.168 4.198 4.350 0.026 0.000 0.197 353 E C 1.372 177.785 176.600 -0.312 0.000 0.998 353 E CA 1.280 57.447 56.400 -0.387 0.000 0.830 353 E CB -0.339 29.259 29.700 -0.170 0.000 0.751 353 E HN 0.449 nan 8.360 nan 0.000 0.491 354 K N 0.324 120.575 120.400 -0.249 0.000 2.493 354 K HA 0.223 4.558 4.320 0.026 0.000 0.207 354 K C 1.401 177.891 176.600 -0.182 0.000 1.033 354 K CA -0.156 56.026 56.287 -0.174 0.000 1.161 354 K CB 0.167 32.604 32.500 -0.105 0.000 0.873 354 K HN 0.143 nan 8.250 nan 0.000 0.491 355 I N 1.481 121.872 120.570 -0.298 0.000 2.185 355 I HA -0.427 3.759 4.170 0.026 0.000 0.246 355 I C 1.428 177.520 176.117 -0.042 0.000 1.088 355 I CA 1.647 62.777 61.300 -0.283 0.000 1.347 355 I CB 0.073 37.721 38.000 -0.587 0.000 1.041 355 I HN 0.328 nan 8.210 nan 0.000 0.415 356 N N 0.701 119.378 118.700 -0.039 0.000 2.149 356 N HA -0.252 4.504 4.740 0.026 0.000 0.188 356 N C 1.754 177.320 175.510 0.093 0.000 1.019 356 N CA 1.544 54.637 53.050 0.071 0.000 0.857 356 N CB -0.393 38.110 38.487 0.026 0.000 0.997 356 N HN 0.564 nan 8.380 nan 0.000 0.426 357 E N 0.186 120.395 120.200 0.015 0.000 2.150 357 E HA -0.062 4.304 4.350 0.026 0.000 0.193 357 E C 1.879 178.466 176.600 -0.022 0.000 0.985 357 E CA 0.617 57.013 56.400 -0.007 0.000 0.814 357 E CB -0.081 29.599 29.700 -0.034 0.000 0.752 357 E HN 0.368 nan 8.360 nan 0.000 0.466 358 G N 0.289 109.074 108.800 -0.024 0.000 2.418 358 G HA2 -0.245 3.731 3.960 0.026 0.000 0.217 358 G HA3 -0.245 3.731 3.960 0.026 0.000 0.217 358 G C 1.222 176.040 174.900 -0.136 0.000 1.158 358 G CA 0.432 45.467 45.100 -0.109 0.000 0.771 358 G HN 0.181 nan 8.290 nan 0.000 0.545 359 F N 1.330 121.241 119.950 -0.066 0.000 2.206 359 F HA 0.076 4.618 4.527 0.026 0.000 0.298 359 F C 2.401 178.191 175.800 -0.017 0.000 1.090 359 F CA 1.115 59.115 58.000 -0.001 0.000 1.323 359 F CB -0.047 39.010 39.000 0.096 0.000 1.028 359 F HN 0.047 nan 8.300 nan 0.000 0.492 360 D N 0.259 120.739 120.400 0.135 0.000 2.144 360 D HA -0.135 4.521 4.640 0.026 0.000 0.199 360 D C 2.417 178.705 176.300 -0.019 0.000 0.984 360 D CA 1.096 55.128 54.000 0.052 0.000 0.834 360 D CB -0.448 40.367 40.800 0.025 0.000 0.955 360 D HN 0.242 nan 8.370 nan 0.000 0.465 361 L N 0.041 121.211 121.223 -0.089 0.000 2.093 361 L HA -0.138 4.218 4.340 0.026 0.000 0.208 361 L C 2.367 179.154 176.870 -0.137 0.000 1.085 361 L CA 0.376 55.111 54.840 -0.175 0.000 0.755 361 L CB -0.313 41.517 42.059 -0.380 0.000 0.904 361 L HN 0.068 nan 8.230 nan 0.000 0.435 362 L N 0.165 121.310 121.223 -0.129 0.000 1.994 362 L HA -0.192 4.163 4.340 0.026 0.000 0.208 362 L C 2.747 179.598 176.870 -0.031 0.000 1.071 362 L CA 1.754 56.534 54.840 -0.100 0.000 0.745 362 L CB -0.450 41.517 42.059 -0.154 0.000 0.892 362 L HN 0.075 nan 8.230 nan 0.000 0.431 363 R N -0.508 119.997 120.500 0.009 0.000 2.105 363 R HA -0.117 4.239 4.340 0.026 0.000 0.239 363 R C 2.235 178.546 176.300 0.018 0.000 1.135 363 R CA 1.479 57.600 56.100 0.036 0.000 0.967 363 R CB -0.714 29.627 30.300 0.068 0.000 0.861 363 R HN 0.650 nan 8.270 nan 0.000 0.442 364 S N -0.704 114.996 115.700 0.001 0.000 2.562 364 S HA 0.091 4.577 4.470 0.026 0.000 0.221 364 S C 1.461 176.057 174.600 -0.006 0.000 0.975 364 S CA 0.425 58.623 58.200 -0.003 0.000 0.918 364 S CB 0.482 63.675 63.200 -0.012 0.000 0.772 364 S HN 0.538 nan 8.310 nan 0.000 0.531 365 G N 1.006 109.800 108.800 -0.009 0.000 2.159 365 G HA2 -0.283 3.693 3.960 0.026 0.000 0.256 365 G HA3 -0.283 3.693 3.960 0.026 0.000 0.256 365 G C 0.513 175.408 174.900 -0.007 0.000 0.977 365 G CA 0.439 45.535 45.100 -0.007 0.000 0.652 365 G HN 0.587 nan 8.290 nan 0.000 0.531 366 E N 0.198 120.387 120.200 -0.018 0.000 2.158 366 E HA 0.147 4.513 4.350 0.026 0.000 0.191 366 E C 1.773 178.405 176.600 0.053 0.000 0.982 366 E CA 0.994 57.400 56.400 0.010 0.000 0.823 366 E CB 0.069 29.768 29.700 -0.000 0.000 0.766 366 E HN 0.713 nan 8.360 nan 0.000 0.468 367 S N -0.751 114.937 115.700 -0.020 0.000 2.766 367 S HA 0.390 4.876 4.470 0.026 0.000 0.307 367 S C 0.593 175.220 174.600 0.046 0.000 1.121 367 S CA -0.934 57.300 58.200 0.055 0.000 0.980 367 S CB 1.437 64.563 63.200 -0.122 0.000 1.159 367 S HN -0.113 nan 8.310 nan 0.000 0.546 368 I N -0.143 120.479 120.570 0.087 0.000 5.513 368 I HA 0.388 4.573 4.170 0.026 0.000 0.233 368 I C 0.506 176.644 176.117 0.036 0.000 0.920 368 I CA 0.126 61.461 61.300 0.059 0.000 1.843 368 I CB -0.543 37.500 38.000 0.070 0.000 1.466 368 I HN 0.488 nan 8.210 nan 0.000 0.469 369 R N 1.272 121.803 120.500 0.052 0.000 2.393 369 R HA 0.435 4.791 4.340 0.026 0.000 0.310 369 R C -0.916 175.408 176.300 0.041 0.000 0.968 369 R CA -0.254 55.862 56.100 0.026 0.000 0.867 369 R CB 1.288 31.610 30.300 0.036 0.000 1.124 369 R HN 0.245 nan 8.270 nan 0.000 0.450 370 T N 4.303 118.847 114.554 -0.015 0.000 2.767 370 T HA 0.435 4.801 4.350 0.026 0.000 0.284 370 T C 0.357 175.047 174.700 -0.016 0.000 0.973 370 T CA -0.454 61.640 62.100 -0.010 0.000 0.996 370 T CB 0.740 69.549 68.868 -0.098 0.000 0.927 370 T HN 0.189 nan 8.240 nan 0.000 0.456 371 I N 4.326 124.900 120.570 0.007 0.000 2.359 371 I HA 0.367 4.553 4.170 0.026 0.000 0.294 371 I C 0.025 176.132 176.117 -0.015 0.000 0.987 371 I CA -0.823 60.480 61.300 0.005 0.000 1.225 371 I CB 1.189 39.198 38.000 0.014 0.000 1.366 371 I HN 0.474 nan 8.210 nan 0.000 0.466 372 L N 5.936 127.145 121.223 -0.024 0.000 2.282 372 L HA 0.417 4.772 4.340 0.026 0.000 0.288 372 L C 0.406 177.201 176.870 -0.124 0.000 1.033 372 L CA -0.494 54.291 54.840 -0.092 0.000 0.807 372 L CB 1.591 43.576 42.059 -0.123 0.000 1.209 372 L HN 0.658 nan 8.230 nan 0.000 0.423 373 T N -0.872 113.599 114.554 -0.139 0.000 2.859 373 T HA 0.619 4.985 4.350 0.026 0.000 0.281 373 T C -0.190 174.376 174.700 -0.222 0.000 1.005 373 T CA -0.582 61.468 62.100 -0.082 0.000 1.025 373 T CB 1.276 70.143 68.868 -0.001 0.000 0.977 373 T HN 0.083 nan 8.240 nan 0.000 0.458 374 F N 0.000 119.940 119.950 -0.017 0.000 2.286 374 F HA 0.000 4.543 4.527 0.027 0.000 0.279 374 F CA 0.000 57.979 58.000 -0.036 0.000 1.383 374 F CB 0.000 38.899 39.000 -0.169 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574