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 1mgo_1_A DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLATPQCGKC 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 0.000 174.584 174.600 -0.027 0.000 1.055 1 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 2 T N 0.459 114.990 114.554 -0.038 0.000 2.990 2 T HA 0.625 5.104 4.350 0.215 0.000 0.250 2 T C 0.683 175.340 174.700 -0.071 0.000 1.041 2 T CA 0.724 62.781 62.100 -0.073 0.000 1.010 2 T CB -0.138 68.655 68.868 -0.125 0.000 1.003 2 T HN 0.917 nan 8.240 nan 0.000 0.499 3 A N 1.024 123.816 122.820 -0.046 0.000 2.546 3 A HA 0.513 4.963 4.320 0.215 0.000 0.243 3 A C 1.751 179.310 177.584 -0.042 0.000 1.063 3 A CA 0.423 52.436 52.037 -0.041 0.000 0.757 3 A CB -1.104 17.881 19.000 -0.025 0.000 0.991 3 A HN 1.498 nan 8.150 nan 0.000 0.503 4 G N 1.792 110.564 108.800 -0.046 0.000 2.199 4 G HA2 -0.221 3.868 3.960 0.215 0.000 0.254 4 G HA3 -0.221 3.868 3.960 0.215 0.000 0.254 4 G C 0.219 175.092 174.900 -0.045 0.000 0.982 4 G CA 0.770 45.845 45.100 -0.042 0.000 0.632 4 G HN 0.869 nan 8.290 nan 0.000 0.529 5 K N 0.130 120.497 120.400 -0.055 0.000 2.208 5 K HA 0.652 5.102 4.320 0.215 0.000 0.247 5 K C 0.266 176.823 176.600 -0.072 0.000 0.953 5 K CA -0.977 55.276 56.287 -0.056 0.000 0.837 5 K CB 2.777 35.244 32.500 -0.055 0.000 1.131 5 K HN 0.012 nan 8.250 nan 0.000 0.431 6 V N 3.224 123.102 119.914 -0.059 0.000 2.585 6 V HA 0.046 4.295 4.120 0.215 0.000 0.296 6 V C 0.353 176.398 176.094 -0.083 0.000 1.035 6 V CA 0.228 62.493 62.300 -0.059 0.000 1.084 6 V CB 0.088 31.893 31.823 -0.030 0.000 0.953 6 V HN 0.556 nan 8.190 nan 0.000 0.483 7 I N 5.496 125.997 120.570 -0.114 0.000 2.354 7 I HA 0.362 4.661 4.170 0.215 0.000 0.292 7 I C 0.251 176.330 176.117 -0.064 0.000 0.989 7 I CA -0.553 60.650 61.300 -0.161 0.000 1.188 7 I CB 1.318 39.086 38.000 -0.386 0.000 1.342 7 I HN 0.530 nan 8.210 nan 0.000 0.457 8 K N 6.241 126.623 120.400 -0.029 0.000 2.248 8 K HA 0.513 4.962 4.320 0.215 0.000 0.281 8 K C -0.688 175.949 176.600 0.062 0.000 1.054 8 K CA -0.408 55.897 56.287 0.030 0.000 0.903 8 K CB 1.303 33.824 32.500 0.033 0.000 1.077 8 K HN 0.772 nan 8.250 nan 0.000 0.474 9 C N 0.167 119.533 119.300 0.110 0.000 3.340 9 C HA 0.529 5.118 4.460 0.215 0.000 0.333 9 C C -0.891 174.199 174.990 0.166 0.000 1.464 9 C CA -1.272 57.846 59.018 0.166 0.000 1.337 9 C CB 1.082 28.988 27.740 0.276 0.000 1.740 9 C HN 0.834 nan 8.230 nan 0.000 0.450 10 K N 0.913 121.429 120.400 0.194 0.000 2.174 10 K HA 0.715 5.164 4.320 0.215 0.000 0.275 10 K C -0.279 176.484 176.600 0.271 0.000 1.015 10 K CA 0.244 56.672 56.287 0.235 0.000 0.933 10 K CB 1.163 33.837 32.500 0.290 0.000 1.025 10 K HN 1.182 nan 8.250 nan 0.000 0.463 11 A N 1.986 124.977 122.820 0.285 0.000 2.593 11 A HA 0.729 5.178 4.320 0.215 0.000 0.290 11 A C -1.712 176.056 177.584 0.307 0.000 1.126 11 A CA -0.799 51.425 52.037 0.312 0.000 0.695 11 A CB 1.631 20.662 19.000 0.053 0.000 1.290 11 A HN 0.690 nan 8.150 nan 0.000 0.414 12 A N 0.709 123.731 122.820 0.336 0.000 2.273 12 A HA 0.605 5.054 4.320 0.215 0.000 0.320 12 A C -0.619 177.042 177.584 0.129 0.000 1.358 12 A CA -0.342 51.777 52.037 0.136 0.000 0.910 12 A CB -0.029 18.911 19.000 -0.099 0.000 1.159 12 A HN 1.155 nan 8.150 nan 0.000 0.526 13 V N 3.402 123.332 119.914 0.026 0.000 2.439 13 V HA 0.309 4.558 4.120 0.215 0.000 0.282 13 V C -0.245 175.736 176.094 -0.187 0.000 1.039 13 V CA -0.487 61.678 62.300 -0.224 0.000 0.913 13 V CB 1.439 32.904 31.823 -0.596 0.000 0.983 13 V HN 0.766 nan 8.190 nan 0.000 0.460 14 L N 4.732 125.835 121.223 -0.199 0.000 2.272 14 L HA 0.412 4.881 4.340 0.215 0.000 0.284 14 L C 0.088 176.813 176.870 -0.241 0.000 1.045 14 L CA 0.263 54.965 54.840 -0.230 0.000 0.842 14 L CB 0.688 42.605 42.059 -0.237 0.000 1.224 14 L HN 0.733 nan 8.230 nan 0.000 0.430 15 W N 2.436 123.700 121.300 -0.059 0.000 2.476 15 W HA 0.115 4.904 4.660 0.216 0.000 0.281 15 W C 0.490 176.984 176.519 -0.042 0.000 1.230 15 W CA 0.018 57.346 57.345 -0.029 0.000 1.287 15 W CB 0.335 29.780 29.460 -0.024 0.000 1.108 15 W HN 0.412 nan 8.180 nan 0.000 0.567 16 E N -0.648 119.631 120.200 0.132 0.000 2.433 16 E HA 0.160 4.639 4.350 0.215 0.000 0.278 16 E C -0.899 175.674 176.600 -0.045 0.000 0.976 16 E CA -1.037 55.389 56.400 0.045 0.000 0.793 16 E CB 1.378 31.105 29.700 0.046 0.000 1.311 16 E HN -0.039 nan 8.360 nan 0.000 0.460 17 E N 1.144 121.316 120.200 -0.047 0.000 2.418 17 E HA 0.091 4.570 4.350 0.215 0.000 0.261 17 E C -0.665 175.885 176.600 -0.084 0.000 1.070 17 E CA -0.468 55.886 56.400 -0.076 0.000 0.931 17 E CB 0.427 30.099 29.700 -0.047 0.000 0.954 17 E HN 0.464 nan 8.360 nan 0.000 0.439 18 K N 0.483 120.818 120.400 -0.108 0.000 3.071 18 K HA -0.163 4.286 4.320 0.215 0.000 0.265 18 K C -0.849 175.688 176.600 -0.105 0.000 1.060 18 K CA 0.786 57.018 56.287 -0.092 0.000 0.767 18 K CB -0.975 31.495 32.500 -0.050 0.000 1.241 18 K HN 0.485 nan 8.250 nan 0.000 0.486 19 K N -0.268 120.035 120.400 -0.162 0.000 2.443 19 K HA 0.459 4.908 4.320 0.215 0.000 0.251 19 K C -2.649 173.800 176.600 -0.252 0.000 0.972 19 K CA -2.177 54.021 56.287 -0.148 0.000 0.833 19 K CB 1.499 33.943 32.500 -0.093 0.000 1.317 19 K HN -0.246 nan 8.250 nan 0.000 0.441 20 P HA 0.093 nan 4.420 nan 0.000 0.269 20 P C -0.383 176.765 177.300 -0.254 0.000 1.217 20 P CA -0.030 62.954 63.100 -0.195 0.000 0.783 20 P CB 0.186 31.846 31.700 -0.067 0.000 0.898 21 F N -0.125 119.724 119.950 -0.168 0.000 2.518 21 F HA 0.130 4.785 4.527 0.214 0.000 0.359 21 F C 1.548 177.304 175.800 -0.073 0.000 1.118 21 F CA 0.562 58.470 58.000 -0.153 0.000 1.287 21 F CB 0.223 39.072 39.000 -0.253 0.000 1.132 21 F HN 0.098 nan 8.300 nan 0.000 0.587 22 S N 4.422 120.223 115.700 0.168 0.000 2.422 22 S HA 0.467 5.066 4.470 0.215 0.000 0.298 22 S C -0.454 174.223 174.600 0.128 0.000 1.118 22 S CA -0.845 57.460 58.200 0.175 0.000 1.083 22 S CB -0.155 63.257 63.200 0.354 0.000 0.971 22 S HN 0.376 nan 8.310 nan 0.000 0.478 23 I N 5.979 126.586 120.570 0.061 0.000 2.352 23 I HA 0.381 4.681 4.170 0.215 0.000 0.290 23 I C 0.513 176.685 176.117 0.091 0.000 1.036 23 I CA 0.140 61.459 61.300 0.030 0.000 1.336 23 I CB 0.145 38.101 38.000 -0.073 0.000 1.407 23 I HN 0.826 nan 8.210 nan 0.000 0.497 24 E N 4.394 124.670 120.200 0.127 0.000 2.415 24 E HA 0.360 4.839 4.350 0.215 0.000 0.271 24 E C -1.262 175.422 176.600 0.139 0.000 1.094 24 E CA -0.985 55.496 56.400 0.135 0.000 0.881 24 E CB 1.358 31.157 29.700 0.166 0.000 1.581 24 E HN 0.438 nan 8.360 nan 0.000 0.460 25 E N 1.054 121.331 120.200 0.128 0.000 2.289 25 E HA 0.360 4.839 4.350 0.215 0.000 0.278 25 E C -0.527 176.145 176.600 0.120 0.000 1.032 25 E CA -0.689 55.783 56.400 0.120 0.000 0.854 25 E CB 1.328 31.088 29.700 0.101 0.000 1.046 25 E HN 0.457 nan 8.360 nan 0.000 0.409 26 V N 0.969 120.952 119.914 0.114 0.000 3.074 26 V HA 0.619 4.868 4.120 0.215 0.000 0.314 26 V C -1.076 175.091 176.094 0.122 0.000 1.117 26 V CA -0.979 61.389 62.300 0.114 0.000 1.014 26 V CB 1.956 33.826 31.823 0.078 0.000 1.057 26 V HN 0.648 nan 8.190 nan 0.000 0.438 27 E N 1.352 121.630 120.200 0.129 0.000 2.179 27 E HA 0.699 5.178 4.350 0.215 0.000 0.275 27 E C -1.047 175.635 176.600 0.137 0.000 0.945 27 E CA -0.540 55.921 56.400 0.101 0.000 0.792 27 E CB 2.051 31.794 29.700 0.071 0.000 1.125 27 E HN 0.665 nan 8.360 nan 0.000 0.397 28 V N 2.428 122.392 119.914 0.083 0.000 2.350 28 V HA 0.587 4.837 4.120 0.215 0.000 0.285 28 V C 0.157 176.226 176.094 -0.042 0.000 1.014 28 V CA -1.037 61.292 62.300 0.048 0.000 0.831 28 V CB 1.265 33.138 31.823 0.083 0.000 1.000 28 V HN 0.854 nan 8.190 nan 0.000 0.433 29 A N 8.382 131.160 122.820 -0.070 0.000 2.406 29 A HA 0.621 5.070 4.320 0.215 0.000 0.243 29 A C -2.070 175.464 177.584 -0.082 0.000 1.082 29 A CA -0.898 51.098 52.037 -0.069 0.000 0.786 29 A CB -0.144 18.816 19.000 -0.068 0.000 1.029 29 A HN 0.631 nan 8.150 nan 0.000 0.495 30 P HA 0.240 nan 4.420 nan 0.000 0.272 30 P C -2.706 174.556 177.300 -0.063 0.000 1.230 30 P CA -1.314 61.746 63.100 -0.067 0.000 0.788 30 P CB -0.297 31.368 31.700 -0.058 0.000 0.949 31 P HA 0.154 nan 4.420 nan 0.000 0.276 31 P C -0.069 177.199 177.300 -0.052 0.000 1.230 31 P CA 0.172 63.243 63.100 -0.049 0.000 0.776 31 P CB 0.961 32.641 31.700 -0.034 0.000 0.888 32 K N 1.451 121.817 120.400 -0.056 0.000 2.488 32 K HA 0.503 4.952 4.320 0.215 0.000 0.255 32 K C 0.508 177.058 176.600 -0.083 0.000 1.036 32 K CA -0.724 55.524 56.287 -0.065 0.000 0.990 32 K CB 0.287 32.751 32.500 -0.061 0.000 1.304 32 K HN 0.498 nan 8.250 nan 0.000 0.505 33 A N 1.357 124.102 122.820 -0.124 0.000 2.540 33 A HA 0.001 4.450 4.320 0.215 0.000 0.239 33 A C -0.187 177.289 177.584 -0.181 0.000 1.061 33 A CA 0.284 52.172 52.037 -0.249 0.000 0.758 33 A CB -0.493 18.306 19.000 -0.334 0.000 0.991 33 A HN 0.861 nan 8.150 nan 0.000 0.502 34 H N -0.305 118.751 119.070 -0.023 0.000 2.899 34 H HA -0.126 4.559 4.556 0.216 0.000 0.282 34 H C -0.138 175.175 175.328 -0.026 0.000 1.198 34 H CA 1.565 57.599 56.048 -0.023 0.000 1.140 34 H CB -1.781 27.967 29.762 -0.024 0.000 1.317 34 H HN 0.896 nan 8.280 nan 0.000 0.375 35 E N -0.413 119.815 120.200 0.047 0.000 2.336 35 E HA 0.711 5.190 4.350 0.215 0.000 0.267 35 E C -0.329 176.277 176.600 0.010 0.000 0.906 35 E CA -1.083 55.328 56.400 0.018 0.000 0.781 35 E CB 3.040 32.734 29.700 -0.010 0.000 1.261 35 E HN -0.024 nan 8.360 nan 0.000 0.436 36 V N 1.641 121.560 119.914 0.008 0.000 2.577 36 V HA 0.406 4.655 4.120 0.215 0.000 0.303 36 V C -0.555 175.544 176.094 0.008 0.000 1.042 36 V CA -0.797 61.508 62.300 0.009 0.000 0.872 36 V CB 1.790 33.620 31.823 0.012 0.000 0.998 36 V HN 0.545 nan 8.190 nan 0.000 0.423 37 R N 4.290 124.797 120.500 0.013 0.000 2.294 37 R HA 0.751 5.220 4.340 0.215 0.000 0.319 37 R C -1.267 175.072 176.300 0.065 0.000 0.984 37 R CA -0.401 55.720 56.100 0.035 0.000 0.861 37 R CB 0.985 31.299 30.300 0.023 0.000 1.104 37 R HN 0.726 nan 8.270 nan 0.000 0.451 38 I N 3.749 124.359 120.570 0.068 0.000 2.465 38 I HA 0.271 4.570 4.170 0.215 0.000 0.291 38 I C -0.341 175.739 176.117 -0.061 0.000 1.014 38 I CA -0.881 60.423 61.300 0.008 0.000 1.093 38 I CB 2.053 40.031 38.000 -0.038 0.000 1.267 38 I HN 0.471 nan 8.210 nan 0.000 0.431 39 K N 6.279 126.572 120.400 -0.178 0.000 2.284 39 K HA 0.357 4.807 4.320 0.215 0.000 0.287 39 K C -0.355 175.949 176.600 -0.494 0.000 1.081 39 K CA -0.596 55.339 56.287 -0.588 0.000 0.910 39 K CB 0.709 32.934 32.500 -0.458 0.000 1.088 39 K HN 0.460 nan 8.250 nan 0.000 0.478 40 M N 4.130 123.307 119.600 -0.704 0.000 2.243 40 M HA 0.015 4.624 4.480 0.215 0.000 0.341 40 M C 0.147 176.134 176.300 -0.521 0.000 1.130 40 M CA 0.373 55.248 55.300 -0.707 0.000 1.162 40 M CB 1.441 33.272 32.600 -1.281 0.000 1.497 40 M HN 0.569 nan 8.290 nan 0.000 0.456 41 V N 1.993 121.811 119.914 -0.160 0.000 3.090 41 V HA 0.557 4.807 4.120 0.215 0.000 0.237 41 V C 0.062 176.318 176.094 0.269 0.000 1.209 41 V CA 0.708 63.043 62.300 0.058 0.000 1.209 41 V CB 0.444 32.269 31.823 0.003 0.000 0.971 41 V HN 0.891 nan 8.190 nan 0.000 0.477 42 A N -0.841 122.119 122.820 0.232 0.000 2.574 42 A HA 0.740 5.189 4.320 0.215 0.000 0.297 42 A C -0.745 176.971 177.584 0.220 0.000 1.062 42 A CA -0.085 52.080 52.037 0.214 0.000 0.686 42 A CB 2.067 21.119 19.000 0.087 0.000 1.285 42 A HN 0.041 nan 8.150 nan 0.000 0.403 43 T N 0.387 115.072 114.554 0.218 0.000 2.952 43 T HA 0.649 5.128 4.350 0.215 0.000 0.305 43 T C 0.128 174.914 174.700 0.142 0.000 1.064 43 T CA 0.345 62.570 62.100 0.207 0.000 1.008 43 T CB 1.221 70.317 68.868 0.381 0.000 1.078 43 T HN 1.673 nan 8.240 nan 0.000 0.459 44 G N 3.031 111.881 108.800 0.084 0.000 2.448 44 G HA2 0.612 4.701 3.960 0.215 0.000 0.285 44 G HA3 0.612 4.701 3.960 0.215 0.000 0.285 44 G C -0.311 174.624 174.900 0.058 0.000 1.176 44 G CA -0.718 44.402 45.100 0.034 0.000 0.852 44 G HN 0.853 nan 8.290 nan 0.000 0.530 45 I N 1.285 121.834 120.570 -0.034 0.000 2.291 45 I HA 0.162 4.461 4.170 0.215 0.000 0.292 45 I C 0.427 176.471 176.117 -0.122 0.000 1.064 45 I CA -0.374 60.841 61.300 -0.142 0.000 1.269 45 I CB 0.747 38.459 38.000 -0.481 0.000 1.418 45 I HN 0.323 nan 8.210 nan 0.000 0.485 46 C N 6.439 125.726 119.300 -0.022 0.000 2.370 46 C HA 0.342 4.931 4.460 0.215 0.000 0.354 46 C C 2.040 177.067 174.990 0.062 0.000 1.218 46 C CA -0.615 58.426 59.018 0.039 0.000 2.154 46 C CB 1.204 28.998 27.740 0.090 0.000 2.391 46 C HN 0.945 nan 8.230 nan 0.000 0.540 47 R N 2.410 122.911 120.500 0.002 0.000 2.139 47 R HA -0.078 4.392 4.340 0.215 0.000 0.243 47 R C 2.123 178.275 176.300 -0.247 0.000 1.145 47 R CA 2.443 58.484 56.100 -0.098 0.000 0.976 47 R CB -0.653 29.574 30.300 -0.121 0.000 0.866 47 R HN 0.841 nan 8.270 nan 0.000 0.449 48 S N 0.678 116.330 115.700 -0.080 0.000 2.419 48 S HA -0.107 4.492 4.470 0.215 0.000 0.233 48 S C 1.104 175.846 174.600 0.236 0.000 1.016 48 S CA 1.337 59.541 58.200 0.007 0.000 0.974 48 S CB -0.246 63.046 63.200 0.155 0.000 0.786 48 S HN 0.457 nan 8.310 nan 0.000 0.492 49 D N 1.138 121.772 120.400 0.390 0.000 2.144 49 D HA -0.109 4.660 4.640 0.215 0.000 0.200 49 D C 1.579 178.161 176.300 0.471 0.000 0.978 49 D CA 1.064 55.343 54.000 0.464 0.000 0.833 49 D CB -0.346 40.878 40.800 0.707 0.000 0.961 49 D HN 0.368 nan 8.370 nan 0.000 0.470 50 D N -0.048 120.654 120.400 0.504 0.000 2.178 50 D HA -0.162 4.607 4.640 0.215 0.000 0.202 50 D C 1.817 178.294 176.300 0.294 0.000 0.974 50 D CA 0.914 55.180 54.000 0.444 0.000 0.841 50 D CB 0.085 41.117 40.800 0.386 0.000 0.953 50 D HN 0.105 nan 8.370 nan 0.000 0.478 51 H N -0.574 118.608 119.070 0.187 0.000 2.422 51 H HA -0.061 4.624 4.556 0.214 0.000 0.298 51 H C 2.251 177.615 175.328 0.060 0.000 1.098 51 H CA 1.001 57.119 56.048 0.116 0.000 1.315 51 H CB -0.563 29.273 29.762 0.124 0.000 1.382 51 H HN 0.126 nan 8.280 nan 0.000 0.523 52 V N 0.109 120.113 119.914 0.150 0.000 2.358 52 V HA -0.185 4.064 4.120 0.215 0.000 0.246 52 V C 2.655 178.725 176.094 -0.040 0.000 1.047 52 V CA 1.335 63.627 62.300 -0.013 0.000 1.035 52 V CB -0.635 31.049 31.823 -0.232 0.000 0.658 52 V HN 0.212 nan 8.190 nan 0.000 0.452 53 V N 0.998 120.888 119.914 -0.041 0.000 2.343 53 V HA -0.210 4.040 4.120 0.215 0.000 0.247 53 V C 2.607 178.667 176.094 -0.057 0.000 1.051 53 V CA 2.267 64.487 62.300 -0.135 0.000 1.036 53 V CB -0.871 30.821 31.823 -0.218 0.000 0.654 53 V HN 0.747 nan 8.190 nan 0.000 0.451 54 S N -0.083 115.633 115.700 0.028 0.000 2.522 54 S HA 0.178 4.778 4.470 0.215 0.000 0.227 54 S C 1.764 176.374 174.600 0.017 0.000 0.986 54 S CA 0.995 59.217 58.200 0.037 0.000 0.929 54 S CB 0.312 63.570 63.200 0.097 0.000 0.769 54 S HN 1.224 nan 8.310 nan 0.000 0.529 55 G N 0.222 109.030 108.800 0.013 0.000 2.179 55 G HA2 -0.317 3.773 3.960 0.215 0.000 0.260 55 G HA3 -0.317 3.773 3.960 0.215 0.000 0.260 55 G C 0.843 175.741 174.900 -0.003 0.000 0.977 55 G CA 0.678 45.779 45.100 0.002 0.000 0.641 55 G HN 0.507 nan 8.290 nan 0.000 0.533 56 T N -0.582 113.967 114.554 -0.010 0.000 2.759 56 T HA 0.038 4.518 4.350 0.215 0.000 0.269 56 T C 0.868 175.531 174.700 -0.062 0.000 1.042 56 T CA 1.608 63.650 62.100 -0.096 0.000 1.140 56 T CB 0.011 68.701 68.868 -0.298 0.000 0.864 56 T HN 0.434 nan 8.240 nan 0.000 0.455 57 L N 1.742 122.986 121.223 0.034 0.000 2.325 57 L HA 0.506 4.975 4.340 0.215 0.000 0.281 57 L C -0.947 175.963 176.870 0.067 0.000 1.004 57 L CA -0.671 54.218 54.840 0.083 0.000 0.823 57 L CB 1.632 43.807 42.059 0.195 0.000 1.236 57 L HN -0.175 nan 8.230 nan 0.000 0.415 58 V N 4.411 124.357 119.914 0.053 0.000 2.406 58 V HA 0.607 4.856 4.120 0.215 0.000 0.272 58 V C 0.261 176.388 176.094 0.055 0.000 1.043 58 V CA -0.170 62.151 62.300 0.034 0.000 0.915 58 V CB 1.141 32.974 31.823 0.017 0.000 0.988 58 V HN 0.876 nan 8.190 nan 0.000 0.466 59 T N 6.038 120.613 114.554 0.036 0.000 2.894 59 T HA 0.537 5.016 4.350 0.215 0.000 0.309 59 T C -2.914 171.751 174.700 -0.059 0.000 1.208 59 T CA -1.429 60.694 62.100 0.039 0.000 1.016 59 T CB 2.161 71.135 68.868 0.176 0.000 1.192 59 T HN 0.427 nan 8.240 nan 0.000 0.491 60 P HA 0.323 nan 4.420 nan 0.000 0.264 60 P C -0.902 176.207 177.300 -0.318 0.000 1.193 60 P CA -0.034 62.836 63.100 -0.383 0.000 0.763 60 P CB 0.281 31.453 31.700 -0.879 0.000 0.810 61 L N 4.845 125.997 121.223 -0.119 0.000 2.322 61 L HA 0.580 5.049 4.340 0.215 0.000 0.269 61 L C -1.869 175.116 176.870 0.193 0.000 1.012 61 L CA -2.349 52.510 54.840 0.032 0.000 0.815 61 L CB 1.447 43.515 42.059 0.016 0.000 1.295 61 L HN 0.266 nan 8.230 nan 0.000 0.438 62 P HA 0.207 nan 4.420 nan 0.000 0.274 62 P C -1.105 176.216 177.300 0.035 0.000 1.237 62 P CA -0.195 62.925 63.100 0.033 0.000 0.793 62 P CB 2.105 33.730 31.700 -0.124 0.000 0.977 63 V N 2.001 121.864 119.914 -0.085 0.000 3.012 63 V HA 0.389 4.638 4.120 0.215 0.000 0.307 63 V C -0.793 175.244 176.094 -0.094 0.000 1.166 63 V CA -1.041 61.253 62.300 -0.009 0.000 0.974 63 V CB 2.179 34.011 31.823 0.016 0.000 1.040 63 V HN 0.345 nan 8.190 nan 0.000 0.428 64 I N 5.882 126.386 120.570 -0.111 0.000 2.291 64 I HA 0.554 4.853 4.170 0.215 0.000 0.290 64 I C 0.813 176.928 176.117 -0.004 0.000 1.050 64 I CA 0.003 61.219 61.300 -0.140 0.000 1.245 64 I CB 1.227 38.926 38.000 -0.502 0.000 1.405 64 I HN 0.815 nan 8.210 nan 0.000 0.478 65 A N 5.013 127.859 122.820 0.043 0.000 2.445 65 A HA 0.850 5.300 4.320 0.215 0.000 0.270 65 A C 0.612 177.900 177.584 -0.494 0.000 1.495 65 A CA 0.147 52.114 52.037 -0.116 0.000 0.840 65 A CB -0.111 18.829 19.000 -0.099 0.000 1.472 65 A HN 0.991 nan 8.150 nan 0.000 0.541 66 G N -1.787 106.480 108.800 -0.887 0.000 3.190 66 G HA2 0.171 4.260 3.960 0.215 0.000 0.686 66 G HA3 0.171 4.260 3.960 0.215 0.000 0.686 66 G C -0.196 174.605 174.900 -0.166 0.000 1.033 66 G CA 0.417 44.739 45.100 -1.296 0.000 0.797 66 G HN 2.162 nan 8.290 nan 0.000 0.567 67 H N 0.198 119.185 119.070 -0.137 0.000 3.876 67 H HA 0.287 4.972 4.556 0.216 0.000 0.262 67 H C 0.309 175.621 175.328 -0.027 0.000 1.158 67 H CA 0.509 56.524 56.048 -0.055 0.000 1.170 67 H CB 0.839 30.563 29.762 -0.062 0.000 1.528 67 H HN 0.600 nan 8.280 nan 0.000 0.689 68 E N 1.600 121.573 120.200 -0.378 0.000 2.063 68 E HA 0.616 5.095 4.350 0.215 0.000 0.265 68 E C -1.061 175.501 176.600 -0.063 0.000 0.919 68 E CA -0.493 55.790 56.400 -0.195 0.000 0.756 68 E CB 0.715 30.253 29.700 -0.270 0.000 1.120 68 E HN 0.511 nan 8.360 nan 0.000 0.414 69 A N 2.783 125.594 122.820 -0.016 0.000 2.536 69 A HA 0.902 5.352 4.320 0.215 0.000 0.293 69 A C -1.656 175.931 177.584 0.005 0.000 1.119 69 A CA -0.202 51.846 52.037 0.018 0.000 0.654 69 A CB 1.505 20.520 19.000 0.025 0.000 1.291 69 A HN 0.611 nan 8.150 nan 0.000 0.439 70 A N -1.077 121.747 122.820 0.006 0.000 2.574 70 A HA 0.962 5.412 4.320 0.215 0.000 0.297 70 A C -0.111 177.451 177.584 -0.038 0.000 1.062 70 A CA 0.167 52.196 52.037 -0.013 0.000 0.686 70 A CB 1.325 20.321 19.000 -0.008 0.000 1.285 70 A HN 2.588 nan 8.150 nan 0.000 0.403 71 G N -0.439 108.327 108.800 -0.055 0.000 2.650 71 G HA2 0.606 4.695 3.960 0.215 0.000 0.310 71 G HA3 0.606 4.695 3.960 0.215 0.000 0.310 71 G C -1.720 173.139 174.900 -0.067 0.000 1.270 71 G CA -0.490 44.556 45.100 -0.091 0.000 0.810 71 G HN 0.814 nan 8.290 nan 0.000 0.493 72 I N 0.581 121.102 120.570 -0.082 0.000 2.498 72 I HA 0.343 4.642 4.170 0.215 0.000 0.290 72 I C -0.101 175.996 176.117 -0.032 0.000 1.032 72 I CA -1.017 60.254 61.300 -0.048 0.000 1.073 72 I CB 2.357 40.332 38.000 -0.042 0.000 1.251 72 I HN 0.159 nan 8.210 nan 0.000 0.426 73 V N 6.071 125.979 119.914 -0.010 0.000 2.493 73 V HA -0.037 4.212 4.120 0.215 0.000 0.292 73 V C 1.325 177.436 176.094 0.028 0.000 1.016 73 V CA 0.388 62.693 62.300 0.008 0.000 1.097 73 V CB 0.735 32.563 31.823 0.008 0.000 0.947 73 V HN 0.860 nan 8.190 nan 0.000 0.479 74 E N 3.531 123.767 120.200 0.059 0.000 2.102 74 E HA -0.003 4.476 4.350 0.215 0.000 0.190 74 E C 0.703 177.327 176.600 0.040 0.000 0.971 74 E CA 1.117 57.568 56.400 0.085 0.000 0.821 74 E CB 0.694 30.507 29.700 0.189 0.000 0.777 74 E HN 0.842 nan 8.360 nan 0.000 0.460 75 S N -0.267 115.449 115.700 0.027 0.000 2.587 75 S HA 0.553 5.153 4.470 0.215 0.000 0.269 75 S C -0.448 174.154 174.600 0.003 0.000 1.154 75 S CA -0.928 57.276 58.200 0.006 0.000 0.824 75 S CB 1.096 64.290 63.200 -0.010 0.000 1.118 75 S HN 0.257 nan 8.310 nan 0.000 0.462 76 I N -0.783 119.786 120.570 -0.002 0.000 2.689 76 I HA 0.923 5.222 4.170 0.215 0.000 0.299 76 I C 0.346 176.454 176.117 -0.015 0.000 1.059 76 I CA -1.063 60.236 61.300 -0.002 0.000 1.055 76 I CB 1.617 39.621 38.000 0.007 0.000 1.243 76 I HN 0.866 nan 8.210 nan 0.000 0.425 77 G N 2.655 111.443 108.800 -0.020 0.000 2.580 77 G HA2 0.260 4.349 3.960 0.215 0.000 0.278 77 G HA3 0.260 4.349 3.960 0.215 0.000 0.278 77 G C -0.555 174.311 174.900 -0.057 0.000 1.212 77 G CA -0.577 44.496 45.100 -0.045 0.000 0.939 77 G HN 0.935 nan 8.290 nan 0.000 0.513 78 E N -0.859 119.284 120.200 -0.095 0.000 2.452 78 E HA 0.329 4.808 4.350 0.215 0.000 0.261 78 E C 1.323 177.813 176.600 -0.183 0.000 0.987 78 E CA 0.966 57.297 56.400 -0.115 0.000 0.926 78 E CB -0.048 29.575 29.700 -0.129 0.000 0.934 78 E HN 1.169 nan 8.360 nan 0.000 0.452 79 G N 2.616 111.371 108.800 -0.075 0.000 2.195 79 G HA2 -0.257 3.832 3.960 0.215 0.000 0.246 79 G HA3 -0.257 3.832 3.960 0.215 0.000 0.246 79 G C 0.112 175.151 174.900 0.232 0.000 0.984 79 G CA 0.034 45.162 45.100 0.046 0.000 0.633 79 G HN 0.555 nan 8.290 nan 0.000 0.525 80 V N 1.921 121.920 119.914 0.141 0.000 2.555 80 V HA 0.513 4.762 4.120 0.215 0.000 0.286 80 V C 1.523 177.659 176.094 0.069 0.000 1.044 80 V CA 1.356 63.732 62.300 0.126 0.000 1.026 80 V CB 1.340 33.207 31.823 0.074 0.000 0.981 80 V HN 0.778 nan 8.190 nan 0.000 0.480 81 T N -1.539 113.045 114.554 0.050 0.000 2.986 81 T HA -0.009 4.470 4.350 0.215 0.000 0.264 81 T C 1.169 175.879 174.700 0.017 0.000 0.964 81 T CA 0.512 62.629 62.100 0.029 0.000 0.895 81 T CB 0.243 69.125 68.868 0.023 0.000 1.163 81 T HN 0.689 nan 8.240 nan 0.000 0.517 82 T N 0.506 115.069 114.554 0.015 0.000 3.001 82 T HA 0.495 4.974 4.350 0.215 0.000 0.251 82 T C 0.489 175.195 174.700 0.010 0.000 1.040 82 T CA 0.361 62.467 62.100 0.009 0.000 0.985 82 T CB -0.042 68.828 68.868 0.004 0.000 1.011 82 T HN 0.653 nan 8.240 nan 0.000 0.509 83 V N -1.809 118.112 119.914 0.013 0.000 3.114 83 V HA 0.819 5.068 4.120 0.215 0.000 0.308 83 V C -1.537 174.564 176.094 0.012 0.000 1.168 83 V CA -1.617 60.690 62.300 0.011 0.000 1.015 83 V CB 2.335 34.164 31.823 0.009 0.000 1.050 83 V HN 0.233 nan 8.190 nan 0.000 0.433 84 R N 1.176 121.681 120.500 0.009 0.000 2.808 84 R HA 0.618 5.087 4.340 0.215 0.000 0.272 84 R C -3.017 173.288 176.300 0.008 0.000 0.995 84 R CA -2.105 54.000 56.100 0.009 0.000 0.917 84 R CB 2.375 32.680 30.300 0.007 0.000 1.217 84 R HN 0.505 nan 8.270 nan 0.000 0.471 85 P HA -0.055 nan 4.420 nan 0.000 0.262 85 P C 0.519 177.824 177.300 0.009 0.000 1.182 85 P CA 1.387 64.494 63.100 0.010 0.000 0.761 85 P CB 0.456 32.161 31.700 0.010 0.000 0.795 86 G N 1.998 110.804 108.800 0.009 0.000 2.213 86 G HA2 -0.187 3.902 3.960 0.215 0.000 0.236 86 G HA3 -0.187 3.902 3.960 0.215 0.000 0.236 86 G C -0.026 174.875 174.900 0.002 0.000 0.991 86 G CA -0.342 44.762 45.100 0.006 0.000 0.629 86 G HN 0.496 nan 8.290 nan 0.000 0.517 87 D N 1.566 121.967 120.400 0.002 0.000 2.382 87 D HA 0.415 5.185 4.640 0.215 0.000 0.245 87 D C 0.774 177.071 176.300 -0.004 0.000 1.120 87 D CA 0.233 54.234 54.000 0.001 0.000 0.890 87 D CB 0.732 41.534 40.800 0.003 0.000 1.201 87 D HN 0.348 nan 8.370 nan 0.000 0.433 88 K N 0.715 121.112 120.400 -0.003 0.000 2.298 88 K HA 0.388 4.837 4.320 0.215 0.000 0.280 88 K C -0.181 176.416 176.600 -0.005 0.000 1.032 88 K CA -0.513 55.770 56.287 -0.007 0.000 0.958 88 K CB 0.976 33.475 32.500 -0.002 0.000 0.978 88 K HN 0.269 nan 8.250 nan 0.000 0.472 89 V N 0.056 119.964 119.914 -0.010 0.000 3.114 89 V HA 0.592 4.841 4.120 0.215 0.000 0.308 89 V C -0.759 175.329 176.094 -0.010 0.000 1.168 89 V CA -1.124 61.171 62.300 -0.008 0.000 1.015 89 V CB 1.745 33.562 31.823 -0.010 0.000 1.050 89 V HN 0.618 nan 8.190 nan 0.000 0.433 90 I N 3.189 123.757 120.570 -0.003 0.000 2.406 90 I HA 0.535 4.834 4.170 0.215 0.000 0.290 90 I C -2.515 173.595 176.117 -0.011 0.000 0.999 90 I CA -2.156 59.142 61.300 -0.003 0.000 1.124 90 I CB 2.746 40.755 38.000 0.015 0.000 1.289 90 I HN 0.506 nan 8.210 nan 0.000 0.441 91 P HA 0.235 nan 4.420 nan 0.000 0.272 91 P C -1.061 176.207 177.300 -0.053 0.000 1.223 91 P CA -0.191 62.893 63.100 -0.026 0.000 0.784 91 P CB 0.569 32.259 31.700 -0.016 0.000 0.923 92 L N 1.533 122.709 121.223 -0.079 0.000 2.318 92 L HA 0.454 4.924 4.340 0.215 0.000 0.277 92 L C 1.302 178.072 176.870 -0.167 0.000 1.008 92 L CA -0.697 54.050 54.840 -0.156 0.000 0.846 92 L CB 1.333 43.310 42.059 -0.137 0.000 1.220 92 L HN 0.359 nan 8.230 nan 0.000 0.423 93 A N 1.799 124.497 122.820 -0.204 0.000 2.067 93 A HA 0.013 4.462 4.320 0.215 0.000 0.219 93 A C 1.001 178.471 177.584 -0.190 0.000 1.158 93 A CA 0.982 52.903 52.037 -0.193 0.000 0.661 93 A CB -0.195 18.694 19.000 -0.185 0.000 0.801 93 A HN 0.601 nan 8.150 nan 0.000 0.452 94 T N 2.541 116.964 114.554 -0.219 0.000 2.772 94 T HA 0.482 4.962 4.350 0.215 0.000 0.288 94 T C -2.728 171.898 174.700 -0.123 0.000 0.994 94 T CA -1.247 60.783 62.100 -0.117 0.000 0.951 94 T CB 1.964 70.809 68.868 -0.039 0.000 0.933 94 T HN 0.168 nan 8.240 nan 0.000 0.447 95 P HA 0.231 nan 4.420 nan 0.000 0.277 95 P C -0.864 176.409 177.300 -0.045 0.000 1.271 95 P CA -0.637 62.416 63.100 -0.077 0.000 0.795 95 P CB 0.832 32.482 31.700 -0.083 0.000 1.101 96 Q N -0.043 119.739 119.800 -0.029 0.000 2.695 96 Q HA 0.259 4.729 4.340 0.215 0.000 0.246 96 Q C 0.700 176.687 176.000 -0.021 0.000 0.961 96 Q CA -0.502 55.297 55.803 -0.007 0.000 0.708 96 Q CB 0.198 28.952 28.738 0.026 0.000 1.282 96 Q HN 0.601 nan 8.270 nan 0.000 0.482 97 C N 0.980 120.260 119.300 -0.033 0.000 2.446 97 C HA 0.358 4.947 4.460 0.215 0.000 0.279 97 C C 1.665 176.637 174.990 -0.031 0.000 1.366 97 C CA 0.798 59.790 59.018 -0.042 0.000 1.763 97 C CB -1.011 26.697 27.740 -0.053 0.000 1.929 97 C HN 1.054 nan 8.230 nan 0.000 0.509 98 G N 0.716 109.507 108.800 -0.014 0.000 2.184 98 G HA2 -0.307 3.782 3.960 0.215 0.000 0.264 98 G HA3 -0.307 3.782 3.960 0.215 0.000 0.264 98 G C 0.840 175.735 174.900 -0.007 0.000 0.975 98 G CA 0.894 45.991 45.100 -0.005 0.000 0.642 98 G HN 0.645 nan 8.290 nan 0.000 0.536 99 K N -0.692 119.699 120.400 -0.015 0.000 2.435 99 K HA 0.281 4.730 4.320 0.215 0.000 0.199 99 K C 1.736 178.330 176.600 -0.011 0.000 1.153 99 K CA 0.470 56.748 56.287 -0.015 0.000 0.974 99 K CB 0.492 32.976 32.500 -0.026 0.000 0.997 99 K HN 0.688 nan 8.250 nan 0.000 0.547 100 C N -0.005 119.287 119.300 -0.014 0.000 2.480 100 C HA 0.365 4.954 4.460 0.215 0.000 0.358 100 C C 1.714 176.708 174.990 0.006 0.000 1.309 100 C CA -0.792 58.217 59.018 -0.014 0.000 2.465 100 C CB 1.138 28.856 27.740 -0.035 0.000 2.379 100 C HN 0.419 nan 8.230 nan 0.000 0.642 101 R N 0.184 120.690 120.500 0.010 0.000 2.152 101 R HA -0.032 4.437 4.340 0.215 0.000 0.232 101 R C 1.789 178.127 176.300 0.064 0.000 1.117 101 R CA 1.523 57.645 56.100 0.037 0.000 0.981 101 R CB -0.207 30.113 30.300 0.032 0.000 0.870 101 R HN 0.802 nan 8.270 nan 0.000 0.451 102 V N -0.486 119.448 119.914 0.033 0.000 2.323 102 V HA -0.277 3.972 4.120 0.215 0.000 0.244 102 V C 2.377 178.517 176.094 0.076 0.000 1.041 102 V CA 1.539 63.864 62.300 0.043 0.000 1.025 102 V CB -0.404 31.425 31.823 0.009 0.000 0.656 102 V HN 0.494 nan 8.190 nan 0.000 0.451 103 C N 0.119 119.448 119.300 0.047 0.000 2.403 103 C HA -0.188 4.401 4.460 0.215 0.000 0.279 103 C C 2.629 177.660 174.990 0.069 0.000 1.269 103 C CA 1.166 60.216 59.018 0.054 0.000 1.774 103 C CB -1.135 26.620 27.740 0.024 0.000 1.993 103 C HN 0.535 nan 8.230 nan 0.000 0.496 104 K N -0.948 119.494 120.400 0.069 0.000 2.418 104 K HA -0.015 4.434 4.320 0.215 0.000 0.195 104 K C 0.867 177.517 176.600 0.083 0.000 1.035 104 K CA 0.155 56.479 56.287 0.061 0.000 1.003 104 K CB -0.103 32.422 32.500 0.041 0.000 0.793 104 K HN 0.610 nan 8.250 nan 0.000 0.494 105 H N 1.851 120.934 119.070 0.022 0.000 2.610 105 H HA 0.055 4.742 4.556 0.218 0.000 0.336 105 H C -1.802 173.543 175.328 0.029 0.000 1.087 105 H CA -1.862 54.200 56.048 0.024 0.000 1.405 105 H CB 1.560 31.337 29.762 0.025 0.000 1.460 105 H HN -0.113 nan 8.280 nan 0.000 0.538 106 P HA -0.126 nan 4.420 nan 0.000 0.218 106 P C 0.501 177.902 177.300 0.169 0.000 1.149 106 P CA 1.168 64.284 63.100 0.026 0.000 0.817 106 P CB 0.626 32.280 31.700 -0.077 0.000 0.785 107 E N -0.589 119.853 120.200 0.402 0.000 2.476 107 E HA 0.180 4.659 4.350 0.215 0.000 0.199 107 E C 1.294 177.979 176.600 0.141 0.000 1.021 107 E CA 0.080 56.625 56.400 0.242 0.000 0.907 107 E CB -0.081 29.752 29.700 0.222 0.000 0.974 107 E HN 0.169 nan 8.360 nan 0.000 0.489 108 G N 2.315 111.208 108.800 0.154 0.000 2.415 108 G HA2 0.208 4.297 3.960 0.215 0.000 0.269 108 G HA3 0.208 4.297 3.960 0.215 0.000 0.269 108 G C 0.586 175.548 174.900 0.103 0.000 1.209 108 G CA -0.308 44.817 45.100 0.041 0.000 0.835 108 G HN 0.126 nan 8.290 nan 0.000 0.534 109 N N 0.691 119.463 118.700 0.121 0.000 2.129 109 N HA 0.019 4.888 4.740 0.215 0.000 0.222 109 N C -0.075 175.563 175.510 0.213 0.000 1.303 109 N CA -0.404 52.746 53.050 0.168 0.000 0.897 109 N CB 0.307 38.914 38.487 0.201 0.000 1.093 109 N HN 0.292 nan 8.380 nan 0.000 0.501 110 F N 3.508 123.468 119.950 0.018 0.000 2.661 110 F HA 0.330 4.991 4.527 0.223 0.000 0.356 110 F C 0.508 176.302 175.800 -0.010 0.000 1.244 110 F CA -1.731 56.270 58.000 0.001 0.000 1.290 110 F CB -0.885 38.106 39.000 -0.015 0.000 1.677 110 F HN 0.102 nan 8.300 nan 0.000 0.649 111 C N 5.373 124.604 119.300 -0.115 0.000 2.502 111 C HA -0.049 4.541 4.460 0.215 0.000 0.404 111 C C 2.040 176.828 174.990 -0.337 0.000 1.409 111 C CA -0.227 58.691 59.018 -0.168 0.000 1.648 111 C CB -0.776 26.900 27.740 -0.107 0.000 2.571 111 C HN 0.856 nan 8.230 nan 0.000 0.601 112 L N 4.529 125.610 121.223 -0.236 0.000 2.456 112 L HA -0.040 4.429 4.340 0.215 0.000 0.224 112 L C 2.121 178.862 176.870 -0.215 0.000 1.148 112 L CA 0.973 55.668 54.840 -0.243 0.000 0.825 112 L CB -0.490 41.486 42.059 -0.139 0.000 0.937 112 L HN 0.692 nan 8.230 nan 0.000 0.450 113 K N 0.668 120.955 120.400 -0.187 0.000 2.444 113 K HA 0.042 4.491 4.320 0.215 0.000 0.193 113 K C 0.311 176.808 176.600 -0.172 0.000 1.024 113 K CA -0.079 56.119 56.287 -0.148 0.000 1.077 113 K CB -0.767 31.669 32.500 -0.107 0.000 0.833 113 K HN 0.508 nan 8.250 nan 0.000 0.517 114 N N 0.764 119.306 118.700 -0.263 0.000 2.344 114 N HA -0.104 4.765 4.740 0.215 0.000 0.236 114 N C 0.104 175.512 175.510 -0.169 0.000 1.279 114 N CA 0.154 53.054 53.050 -0.250 0.000 0.882 114 N CB 0.516 38.740 38.487 -0.438 0.000 1.110 114 N HN -0.200 nan 8.380 nan 0.000 0.436 115 D N -0.052 120.280 120.400 -0.113 0.000 2.463 115 D HA 0.108 4.877 4.640 0.215 0.000 0.224 115 D C 0.577 176.856 176.300 -0.035 0.000 1.174 115 D CA -0.291 53.668 54.000 -0.069 0.000 0.829 115 D CB 0.011 40.776 40.800 -0.059 0.000 0.993 115 D HN 0.541 nan 8.370 nan 0.000 0.497 116 L N -0.510 120.715 121.223 0.003 0.000 2.200 116 L HA 0.185 4.654 4.340 0.215 0.000 0.200 116 L C 1.978 178.919 176.870 0.117 0.000 1.072 116 L CA 1.280 56.170 54.840 0.083 0.000 0.787 116 L CB -0.559 41.623 42.059 0.204 0.000 0.957 116 L HN -0.108 nan 8.230 nan 0.000 0.459 117 S N -0.221 115.568 115.700 0.149 0.000 2.368 117 S HA 0.019 4.619 4.470 0.215 0.000 0.225 117 S C 0.902 175.536 174.600 0.058 0.000 1.030 117 S CA 1.242 59.519 58.200 0.128 0.000 0.999 117 S CB -0.162 63.111 63.200 0.122 0.000 0.844 117 S HN 0.308 nan 8.310 nan 0.000 0.459 118 M N 1.693 121.310 119.600 0.029 0.000 2.067 118 M HA 0.288 4.898 4.480 0.215 0.000 0.214 118 M C -3.067 173.241 176.300 0.013 0.000 0.891 118 M CA -1.593 53.717 55.300 0.017 0.000 0.697 118 M CB 1.247 33.850 32.600 0.005 0.000 1.616 118 M HN -0.092 nan 8.290 nan 0.000 0.354 119 P HA 0.249 nan 4.420 nan 0.000 0.271 119 P C 0.062 177.373 177.300 0.019 0.000 1.220 119 P CA 0.038 63.154 63.100 0.027 0.000 0.768 119 P CB 1.201 32.933 31.700 0.054 0.000 0.848 120 R N 1.921 122.437 120.500 0.027 0.000 2.279 120 R HA 0.196 4.665 4.340 0.215 0.000 0.195 120 R C 1.167 177.527 176.300 0.101 0.000 0.905 120 R CA 0.471 56.597 56.100 0.045 0.000 1.044 120 R CB -0.079 30.245 30.300 0.039 0.000 1.056 120 R HN 0.761 nan 8.270 nan 0.000 0.535 121 G N 2.474 111.345 108.800 0.119 0.000 2.295 121 G HA2 -0.289 3.800 3.960 0.215 0.000 0.287 121 G HA3 -0.289 3.800 3.960 0.215 0.000 0.287 121 G C 0.109 175.185 174.900 0.293 0.000 1.055 121 G CA 0.839 46.086 45.100 0.244 0.000 0.922 121 G HN 0.465 nan 8.290 nan 0.000 0.503 122 T N -3.567 111.034 114.554 0.078 0.000 2.831 122 T HA 0.797 5.276 4.350 0.215 0.000 0.287 122 T C 0.705 175.224 174.700 -0.301 0.000 1.070 122 T CA -1.136 60.879 62.100 -0.141 0.000 1.010 122 T CB 1.481 70.307 68.868 -0.069 0.000 1.264 122 T HN 0.165 nan 8.240 nan 0.000 0.532 123 M N 1.451 120.782 119.600 -0.448 0.000 2.167 123 M HA 0.194 4.803 4.480 0.215 0.000 0.300 123 M C 1.762 177.977 176.300 -0.141 0.000 1.171 123 M CA -0.147 54.985 55.300 -0.280 0.000 1.171 123 M CB -0.033 32.418 32.600 -0.248 0.000 1.396 123 M HN 0.715 nan 8.290 nan 0.000 0.466 124 Q N 1.159 120.902 119.800 -0.094 0.000 2.181 124 Q HA -0.189 4.280 4.340 0.215 0.000 0.205 124 Q C 1.113 177.080 176.000 -0.055 0.000 0.980 124 Q CA 1.878 57.643 55.803 -0.064 0.000 0.862 124 Q CB -0.531 28.180 28.738 -0.046 0.000 0.905 124 Q HN 0.750 nan 8.270 nan 0.000 0.429 125 D N -1.097 119.268 120.400 -0.059 0.000 2.363 125 D HA -0.005 4.764 4.640 0.215 0.000 0.226 125 D C 1.061 177.332 176.300 -0.048 0.000 1.020 125 D CA 0.939 54.912 54.000 -0.046 0.000 0.892 125 D CB -0.259 40.515 40.800 -0.043 0.000 0.900 125 D HN 0.299 nan 8.370 nan 0.000 0.531 126 G N -0.220 108.545 108.800 -0.059 0.000 2.157 126 G HA2 -0.241 3.848 3.960 0.215 0.000 0.248 126 G HA3 -0.241 3.848 3.960 0.215 0.000 0.248 126 G C 0.402 175.272 174.900 -0.049 0.000 0.979 126 G CA 0.686 45.760 45.100 -0.043 0.000 0.650 126 G HN 0.867 nan 8.290 nan 0.000 0.529 127 T N -2.409 112.097 114.554 -0.081 0.000 2.940 127 T HA 0.773 5.253 4.350 0.215 0.000 0.288 127 T C -0.042 174.572 174.700 -0.144 0.000 1.045 127 T CA 0.299 62.349 62.100 -0.082 0.000 1.018 127 T CB 2.214 71.045 68.868 -0.062 0.000 1.151 127 T HN 1.128 nan 8.240 nan 0.000 0.529 128 S N -0.586 115.064 115.700 -0.084 0.000 2.549 128 S HA 0.438 5.037 4.470 0.215 0.000 0.297 128 S C 0.740 175.362 174.600 0.037 0.000 1.115 128 S CA -0.951 57.247 58.200 -0.004 0.000 1.059 128 S CB 0.868 64.134 63.200 0.110 0.000 1.046 128 S HN 0.652 nan 8.310 nan 0.000 0.506 129 R N 1.952 122.514 120.500 0.103 0.000 2.317 129 R HA 0.211 4.680 4.340 0.215 0.000 0.208 129 R C -0.869 175.281 176.300 -0.249 0.000 0.914 129 R CA 0.275 56.276 56.100 -0.166 0.000 1.060 129 R CB -0.360 29.760 30.300 -0.300 0.000 1.015 129 R HN 0.511 nan 8.270 nan 0.000 0.498 130 F N 0.599 120.597 119.950 0.079 0.000 2.469 130 F HA 0.329 4.985 4.527 0.215 0.000 0.332 130 F C 0.768 176.575 175.800 0.012 0.000 1.103 130 F CA -0.955 57.045 58.000 -0.000 0.000 0.979 130 F CB 1.766 40.724 39.000 -0.069 0.000 1.137 130 F HN -0.205 nan 8.300 nan 0.000 0.463 131 T N -0.850 113.838 114.554 0.223 0.000 2.906 131 T HA 0.679 5.158 4.350 0.215 0.000 0.295 131 T C -1.296 173.488 174.700 0.139 0.000 1.061 131 T CA -0.899 61.290 62.100 0.148 0.000 1.000 131 T CB 1.645 70.577 68.868 0.107 0.000 1.103 131 T HN 0.817 nan 8.240 nan 0.000 0.486 132 C N 3.210 122.601 119.300 0.151 0.000 2.716 132 C HA 0.626 5.215 4.460 0.215 0.000 0.366 132 C C 0.400 175.553 174.990 0.272 0.000 1.073 132 C CA -0.493 58.642 59.018 0.195 0.000 1.260 132 C CB -0.061 27.778 27.740 0.166 0.000 1.755 132 C HN 1.155 nan 8.230 nan 0.000 0.475 133 R N 4.022 124.644 120.500 0.203 0.000 3.405 133 R HA -0.203 4.266 4.340 0.215 0.000 0.258 133 R C 1.178 177.552 176.300 0.124 0.000 1.030 133 R CA 1.159 57.348 56.100 0.149 0.000 0.691 133 R CB -1.967 28.414 30.300 0.136 0.000 1.093 133 R HN 2.092 nan 8.270 nan 0.000 0.448 134 G N -0.667 108.201 108.800 0.114 0.000 2.179 134 G HA2 -0.361 3.728 3.960 0.215 0.000 0.260 134 G HA3 -0.361 3.728 3.960 0.215 0.000 0.260 134 G C 0.032 174.993 174.900 0.101 0.000 0.977 134 G CA 0.880 46.033 45.100 0.089 0.000 0.641 134 G HN 0.411 nan 8.290 nan 0.000 0.533 135 K N 1.021 121.510 120.400 0.147 0.000 2.207 135 K HA 0.545 4.994 4.320 0.215 0.000 0.255 135 K C -2.784 173.892 176.600 0.127 0.000 0.941 135 K CA -2.201 54.176 56.287 0.151 0.000 0.825 135 K CB 2.341 34.983 32.500 0.237 0.000 1.119 135 K HN -0.033 nan 8.250 nan 0.000 0.430 136 P HA 0.117 nan 4.420 nan 0.000 0.271 136 P C -0.636 176.676 177.300 0.021 0.000 1.216 136 P CA -0.063 63.065 63.100 0.047 0.000 0.771 136 P CB 0.444 32.140 31.700 -0.007 0.000 0.864 137 I N 2.835 123.432 120.570 0.045 0.000 2.433 137 I HA 0.274 4.573 4.170 0.215 0.000 0.292 137 I C 1.036 177.228 176.117 0.124 0.000 1.001 137 I CA -0.756 60.553 61.300 0.015 0.000 1.119 137 I CB 0.677 38.632 38.000 -0.075 0.000 1.289 137 I HN 0.369 nan 8.210 nan 0.000 0.438 138 H N 4.698 123.866 119.070 0.163 0.000 2.690 138 H HA 0.226 4.911 4.556 0.216 0.000 0.365 138 H C 0.065 175.616 175.328 0.372 0.000 1.142 138 H CA 0.237 56.446 56.048 0.268 0.000 1.417 138 H CB 0.853 30.718 29.762 0.172 0.000 1.446 138 H HN 0.501 nan 8.280 nan 0.000 0.599 139 H N 0.783 120.086 119.070 0.388 0.000 2.546 139 H HA 0.102 4.787 4.556 0.215 0.000 0.365 139 H C -0.585 174.951 175.328 0.346 0.000 1.220 139 H CA -0.263 56.008 56.048 0.372 0.000 1.386 139 H CB 1.067 30.998 29.762 0.283 0.000 1.510 139 H HN 0.313 nan 8.280 nan 0.000 0.591 140 F N 1.668 121.758 119.950 0.233 0.000 2.539 140 F HA 0.195 4.851 4.527 0.215 0.000 0.328 140 F C -0.080 175.772 175.800 0.087 0.000 1.148 140 F CA -1.010 57.060 58.000 0.118 0.000 0.940 140 F CB 0.169 39.208 39.000 0.065 0.000 1.194 140 F HN 0.579 nan 8.300 nan 0.000 0.438 141 L N 6.026 127.042 121.223 -0.344 0.000 3.839 141 L HA -0.275 4.195 4.340 0.215 0.000 0.416 141 L C 1.176 177.945 176.870 -0.168 0.000 1.195 141 L CA 0.906 55.502 54.840 -0.406 0.000 0.946 141 L CB -1.820 39.781 42.059 -0.764 0.000 1.891 141 L HN 1.200 nan 8.230 nan 0.000 0.963 142 G N -0.992 107.797 108.800 -0.020 0.000 2.203 142 G HA2 -0.385 3.704 3.960 0.215 0.000 0.263 142 G HA3 -0.385 3.704 3.960 0.215 0.000 0.263 142 G C 0.670 175.609 174.900 0.065 0.000 1.012 142 G CA 1.449 46.571 45.100 0.036 0.000 0.749 142 G HN 0.711 nan 8.290 nan 0.000 0.512 143 T N -4.926 109.678 114.554 0.085 0.000 3.400 143 T HA 0.497 4.976 4.350 0.215 0.000 0.228 143 T C 1.063 175.846 174.700 0.138 0.000 0.992 143 T CA 1.060 63.207 62.100 0.078 0.000 1.222 143 T CB 0.264 69.147 68.868 0.024 0.000 1.236 143 T HN 1.386 nan 8.240 nan 0.000 0.357 144 S N 1.854 117.646 115.700 0.153 0.000 3.530 144 S HA -0.110 4.490 4.470 0.215 0.000 0.472 144 S C 0.740 175.366 174.600 0.043 0.000 0.818 144 S CA 0.655 58.926 58.200 0.118 0.000 1.367 144 S CB -1.697 61.617 63.200 0.190 0.000 0.912 144 S HN 1.151 nan 8.310 nan 0.000 0.672 145 T N -2.423 112.106 114.554 -0.041 0.000 3.069 145 T HA 0.302 4.781 4.350 0.215 0.000 0.252 145 T C 0.359 175.153 174.700 0.157 0.000 1.053 145 T CA -0.139 61.955 62.100 -0.011 0.000 0.964 145 T CB -0.116 68.742 68.868 -0.017 0.000 1.005 145 T HN 0.328 nan 8.240 nan 0.000 0.532 146 F N 3.188 123.196 119.950 0.097 0.000 2.705 146 F HA 0.668 5.325 4.527 0.216 0.000 0.355 146 F C 0.794 176.652 175.800 0.096 0.000 1.172 146 F CA -1.374 56.743 58.000 0.195 0.000 1.332 146 F CB -1.234 37.846 39.000 0.133 0.000 1.621 146 F HN 0.189 nan 8.300 nan 0.000 0.605 147 S N -0.417 115.294 115.700 0.019 0.000 2.542 147 S HA 0.247 4.846 4.470 0.215 0.000 0.276 147 S C 0.564 174.885 174.600 -0.465 0.000 1.148 147 S CA -0.548 57.576 58.200 -0.126 0.000 0.886 147 S CB 1.288 64.439 63.200 -0.081 0.000 1.109 147 S HN 0.388 nan 8.310 nan 0.000 0.458 148 Q N 1.158 120.739 119.800 -0.364 0.000 2.170 148 Q HA -0.011 4.458 4.340 0.215 0.000 0.203 148 Q C -0.626 174.966 176.000 -0.680 0.000 0.976 148 Q CA 1.487 56.928 55.803 -0.603 0.000 0.858 148 Q CB 0.059 28.692 28.738 -0.175 0.000 0.907 148 Q HN 0.674 nan 8.270 nan 0.000 0.433 149 Y N -1.686 118.499 120.300 -0.192 0.000 2.477 149 Y HA 0.416 5.095 4.550 0.215 0.000 0.347 149 Y C -0.074 175.835 175.900 0.015 0.000 0.981 149 Y CA -0.804 57.231 58.100 -0.108 0.000 1.033 149 Y CB 2.420 40.853 38.460 -0.044 0.000 1.245 149 Y HN -0.314 nan 8.280 nan 0.000 0.455 150 T N 1.428 116.072 114.554 0.151 0.000 2.887 150 T HA 0.784 5.264 4.350 0.215 0.000 0.292 150 T C -1.773 172.963 174.700 0.059 0.000 1.087 150 T CA -0.566 61.644 62.100 0.183 0.000 1.009 150 T CB 1.235 70.204 68.868 0.169 0.000 1.203 150 T HN 0.344 nan 8.240 nan 0.000 0.518 151 V N 3.181 123.073 119.914 -0.036 0.000 2.588 151 V HA 0.744 4.993 4.120 0.215 0.000 0.304 151 V C -0.165 175.950 176.094 0.035 0.000 1.042 151 V CA -0.715 61.566 62.300 -0.032 0.000 0.877 151 V CB 1.323 33.089 31.823 -0.095 0.000 0.996 151 V HN 0.842 nan 8.190 nan 0.000 0.425 152 V N 0.247 120.179 119.914 0.030 0.000 2.914 152 V HA 0.676 4.925 4.120 0.215 0.000 0.314 152 V C -0.434 175.668 176.094 0.014 0.000 1.084 152 V CA -0.843 61.479 62.300 0.037 0.000 0.963 152 V CB 2.154 33.995 31.823 0.029 0.000 1.025 152 V HN 0.746 nan 8.190 nan 0.000 0.432 153 D N 1.983 122.386 120.400 0.004 0.000 2.399 153 D HA 0.054 4.823 4.640 0.215 0.000 0.241 153 D C 0.903 177.204 176.300 0.002 0.000 1.133 153 D CA 0.470 54.470 54.000 0.001 0.000 0.890 153 D CB 1.893 42.684 40.800 -0.015 0.000 1.201 153 D HN 0.953 nan 8.370 nan 0.000 0.432 154 E N 1.375 121.583 120.200 0.012 0.000 2.160 154 E HA -0.193 4.286 4.350 0.215 0.000 0.195 154 E C 1.941 178.531 176.600 -0.018 0.000 0.991 154 E CA 0.869 57.272 56.400 0.004 0.000 0.810 154 E CB -0.057 29.652 29.700 0.015 0.000 0.742 154 E HN 0.621 nan 8.360 nan 0.000 0.466 155 I N -2.057 118.494 120.570 -0.031 0.000 3.176 155 I HA 0.019 4.318 4.170 0.215 0.000 0.275 155 I C 1.043 177.137 176.117 -0.038 0.000 1.298 155 I CA 0.587 61.864 61.300 -0.039 0.000 1.445 155 I CB 0.367 38.336 38.000 -0.051 0.000 1.075 155 I HN -0.129 nan 8.210 nan 0.000 0.482 156 S N 0.690 116.369 115.700 -0.034 0.000 2.588 156 S HA 0.441 5.040 4.470 0.215 0.000 0.245 156 S C -0.120 174.461 174.600 -0.031 0.000 1.021 156 S CA -0.299 57.876 58.200 -0.042 0.000 1.006 156 S CB 0.502 63.678 63.200 -0.040 0.000 0.830 156 S HN 0.297 nan 8.310 nan 0.000 0.468 157 V N 1.144 121.045 119.914 -0.022 0.000 2.851 157 V HA 0.836 5.085 4.120 0.215 0.000 0.307 157 V C -1.665 174.425 176.094 -0.007 0.000 1.129 157 V CA -0.632 61.660 62.300 -0.014 0.000 0.932 157 V CB 1.878 33.697 31.823 -0.007 0.000 1.024 157 V HN 0.258 nan 8.190 nan 0.000 0.426 158 A N 5.477 128.296 122.820 -0.002 0.000 2.331 158 A HA 0.726 5.175 4.320 0.215 0.000 0.320 158 A C -0.502 177.088 177.584 0.009 0.000 1.138 158 A CA -0.746 51.297 52.037 0.009 0.000 0.790 158 A CB 1.295 20.307 19.000 0.020 0.000 1.206 158 A HN 0.901 nan 8.150 nan 0.000 0.470 159 K N 2.543 122.949 120.400 0.010 0.000 2.350 159 K HA 0.462 4.911 4.320 0.215 0.000 0.279 159 K C -0.316 176.292 176.600 0.013 0.000 1.027 159 K CA -0.037 56.255 56.287 0.010 0.000 0.969 159 K CB 0.182 32.688 32.500 0.009 0.000 0.954 159 K HN 0.710 nan 8.250 nan 0.000 0.474 160 I N -0.695 119.883 120.570 0.012 0.000 3.206 160 I HA 0.371 4.670 4.170 0.215 0.000 0.313 160 I C -0.432 175.693 176.117 0.013 0.000 1.103 160 I CA -1.241 60.068 61.300 0.016 0.000 0.985 160 I CB 1.454 39.464 38.000 0.018 0.000 1.240 160 I HN 0.500 nan 8.210 nan 0.000 0.464 161 D N 2.131 122.540 120.400 0.016 0.000 2.531 161 D HA 0.045 4.814 4.640 0.215 0.000 0.239 161 D C 1.134 177.439 176.300 0.009 0.000 1.144 161 D CA 0.784 54.791 54.000 0.011 0.000 0.869 161 D CB 1.701 42.509 40.800 0.013 0.000 1.160 161 D HN 0.741 nan 8.370 nan 0.000 0.484 162 A N 4.101 126.924 122.820 0.005 0.000 2.024 162 A HA -0.071 4.379 4.320 0.215 0.000 0.220 162 A C 1.930 179.516 177.584 0.003 0.000 1.164 162 A CA 1.772 53.811 52.037 0.003 0.000 0.643 162 A CB -0.297 18.703 19.000 0.001 0.000 0.806 162 A HN 0.649 nan 8.150 nan 0.000 0.451 163 A N 0.192 123.013 122.820 0.002 0.000 2.278 163 A HA 0.388 4.837 4.320 0.215 0.000 0.212 163 A C 1.200 178.791 177.584 0.012 0.000 1.213 163 A CA 0.565 52.603 52.037 0.002 0.000 0.840 163 A CB -0.687 18.308 19.000 -0.008 0.000 0.866 163 A HN 0.668 nan 8.150 nan 0.000 0.489 164 S N 1.141 116.855 115.700 0.023 0.000 2.580 164 S HA 0.480 5.079 4.470 0.215 0.000 0.274 164 S C -2.756 171.870 174.600 0.044 0.000 1.329 164 S CA -1.397 56.832 58.200 0.049 0.000 1.036 164 S CB 0.716 63.951 63.200 0.059 0.000 0.919 164 S HN 0.239 nan 8.310 nan 0.000 0.515 165 P HA 0.275 nan 4.420 nan 0.000 0.286 165 P C 0.469 177.778 177.300 0.015 0.000 1.321 165 P CA -0.532 62.597 63.100 0.048 0.000 0.790 165 P CB 0.733 32.484 31.700 0.085 0.000 0.897 166 L N 2.512 123.739 121.223 0.007 0.000 2.201 166 L HA -0.124 4.345 4.340 0.215 0.000 0.212 166 L C 1.983 178.848 176.870 -0.009 0.000 1.105 166 L CA 1.478 56.315 54.840 -0.005 0.000 0.775 166 L CB -0.551 41.509 42.059 0.003 0.000 0.913 166 L HN 0.359 nan 8.230 nan 0.000 0.440 167 E N 0.007 120.207 120.200 -0.001 0.000 2.409 167 E HA -0.157 4.322 4.350 0.215 0.000 0.198 167 E C 1.746 178.327 176.600 -0.031 0.000 1.024 167 E CA 0.666 57.065 56.400 -0.002 0.000 0.861 167 E CB 0.214 29.918 29.700 0.008 0.000 0.788 167 E HN 0.495 nan 8.360 nan 0.000 0.521 168 K N -0.115 120.244 120.400 -0.068 0.000 2.286 168 K HA 0.016 4.466 4.320 0.215 0.000 0.203 168 K C 2.109 178.557 176.600 -0.254 0.000 1.078 168 K CA 0.796 56.987 56.287 -0.160 0.000 0.957 168 K CB 0.265 32.649 32.500 -0.193 0.000 1.018 168 K HN 0.029 nan 8.250 nan 0.000 0.484 169 V N 0.864 120.628 119.914 -0.250 0.000 3.141 169 V HA -0.176 4.073 4.120 0.215 0.000 0.265 169 V C 2.395 178.422 176.094 -0.111 0.000 1.126 169 V CA 1.191 63.340 62.300 -0.252 0.000 1.141 169 V CB -1.678 30.038 31.823 -0.178 0.000 0.743 169 V HN 0.444 nan 8.190 nan 0.000 0.492 170 C N -0.140 119.120 119.300 -0.067 0.000 2.403 170 C HA -0.103 4.486 4.460 0.215 0.000 0.282 170 C C 2.421 177.408 174.990 -0.006 0.000 1.297 170 C CA 0.740 59.745 59.018 -0.021 0.000 1.785 170 C CB -1.976 25.765 27.740 0.001 0.000 1.963 170 C HN 0.581 nan 8.230 nan 0.000 0.507 171 L N 0.474 121.681 121.223 -0.026 0.000 2.275 171 L HA -0.006 4.463 4.340 0.215 0.000 0.215 171 L C 2.670 179.603 176.870 0.105 0.000 1.119 171 L CA 1.219 56.076 54.840 0.029 0.000 0.790 171 L CB -0.499 41.564 42.059 0.007 0.000 0.919 171 L HN 0.333 nan 8.230 nan 0.000 0.443 172 I N 0.029 120.640 120.570 0.069 0.000 2.756 172 I HA -0.153 4.147 4.170 0.215 0.000 0.262 172 I C 2.444 178.708 176.117 0.246 0.000 1.225 172 I CA 0.962 62.352 61.300 0.148 0.000 1.472 172 I CB -0.512 37.531 38.000 0.072 0.000 1.094 172 I HN 0.237 nan 8.210 nan 0.000 0.454 173 G N -0.752 108.157 108.800 0.181 0.000 2.509 173 G HA2 -0.200 3.889 3.960 0.215 0.000 0.218 173 G HA3 -0.200 3.889 3.960 0.215 0.000 0.218 173 G C 1.250 176.320 174.900 0.284 0.000 1.124 173 G CA 1.019 46.227 45.100 0.180 0.000 0.776 173 G HN 0.508 nan 8.290 nan 0.000 0.547 174 C N -2.699 116.799 119.300 0.330 0.000 3.269 174 C HA 0.460 5.049 4.460 0.215 0.000 0.227 174 C C 2.853 178.017 174.990 0.290 0.000 2.518 174 C CA 1.443 60.700 59.018 0.398 0.000 1.174 174 C CB -0.413 27.509 27.740 0.304 0.000 1.363 174 C HN 0.327 nan 8.230 nan 0.000 0.689 175 G N 0.240 109.150 108.800 0.184 0.000 2.402 175 G HA2 -0.115 3.974 3.960 0.215 0.000 0.216 175 G HA3 -0.115 3.974 3.960 0.215 0.000 0.216 175 G C 1.335 176.279 174.900 0.072 0.000 1.162 175 G CA 1.341 46.516 45.100 0.126 0.000 0.777 175 G HN 0.603 nan 8.290 nan 0.000 0.539 176 F N 2.348 122.292 119.950 -0.009 0.000 2.075 176 F HA -0.089 4.570 4.527 0.221 0.000 0.297 176 F C 2.862 178.600 175.800 -0.104 0.000 1.113 176 F CA 2.030 59.980 58.000 -0.083 0.000 1.218 176 F CB -0.352 38.552 39.000 -0.161 0.000 0.984 176 F HN 0.148 nan 8.300 nan 0.000 0.472 177 S N -0.318 115.237 115.700 -0.242 0.000 2.382 177 S HA -0.177 4.422 4.470 0.215 0.000 0.228 177 S C 1.940 176.370 174.600 -0.284 0.000 1.027 177 S CA 1.615 59.580 58.200 -0.392 0.000 0.991 177 S CB -0.743 62.126 63.200 -0.552 0.000 0.823 177 S HN 0.497 nan 8.310 nan 0.000 0.469 178 T N 1.693 116.124 114.554 -0.204 0.000 2.652 178 T HA -0.091 4.388 4.350 0.215 0.000 0.267 178 T C 2.065 176.684 174.700 -0.134 0.000 1.039 178 T CA 1.567 63.614 62.100 -0.089 0.000 1.153 178 T CB -0.911 67.993 68.868 0.061 0.000 0.863 178 T HN 0.559 nan 8.240 nan 0.000 0.428 179 G N -0.620 108.073 108.800 -0.178 0.000 2.404 179 G HA2 -0.191 3.898 3.960 0.215 0.000 0.215 179 G HA3 -0.191 3.898 3.960 0.215 0.000 0.215 179 G C 1.406 176.134 174.900 -0.287 0.000 1.174 179 G CA 0.576 45.553 45.100 -0.206 0.000 0.780 179 G HN 0.504 nan 8.290 nan 0.000 0.537 180 Y N 1.816 121.777 120.300 -0.565 0.000 2.128 180 Y HA -0.063 4.618 4.550 0.218 0.000 0.284 180 Y C 2.845 178.547 175.900 -0.329 0.000 1.154 180 Y CA 1.856 59.628 58.100 -0.547 0.000 1.149 180 Y CB -0.459 37.404 38.460 -0.995 0.000 0.976 180 Y HN 0.142 nan 8.280 nan 0.000 0.505 181 G N -1.492 107.238 108.800 -0.118 0.000 2.408 181 G HA2 -0.231 3.859 3.960 0.215 0.000 0.217 181 G HA3 -0.231 3.859 3.960 0.215 0.000 0.217 181 G C 1.845 176.535 174.900 -0.350 0.000 1.150 181 G CA 0.990 45.849 45.100 -0.401 0.000 0.776 181 G HN 0.427 nan 8.290 nan 0.000 0.542 182 S N 0.933 116.495 115.700 -0.229 0.000 2.387 182 S HA -0.087 4.512 4.470 0.215 0.000 0.230 182 S C 2.697 177.306 174.600 0.014 0.000 1.035 182 S CA 1.336 59.491 58.200 -0.075 0.000 1.014 182 S CB -0.283 62.919 63.200 0.003 0.000 0.836 182 S HN 0.613 nan 8.310 nan 0.000 0.466 183 A N 0.734 123.430 122.820 -0.205 0.000 1.843 183 A HA 0.057 4.506 4.320 0.215 0.000 0.213 183 A C 2.303 179.741 177.584 -0.243 0.000 1.202 183 A CA 1.284 53.183 52.037 -0.230 0.000 0.607 183 A CB -0.708 18.000 19.000 -0.487 0.000 0.847 183 A HN 0.342 nan 8.150 nan 0.000 0.445 184 V N -0.168 119.531 119.914 -0.358 0.000 2.649 184 V HA -0.081 4.169 4.120 0.215 0.000 0.248 184 V C 2.390 178.350 176.094 -0.222 0.000 1.054 184 V CA 2.176 64.289 62.300 -0.312 0.000 1.073 184 V CB -0.363 31.239 31.823 -0.368 0.000 0.699 184 V HN 0.659 nan 8.190 nan 0.000 0.463 185 K N -0.419 119.826 120.400 -0.257 0.000 2.240 185 K HA 0.040 4.489 4.320 0.215 0.000 0.202 185 K C 1.961 178.462 176.600 -0.164 0.000 1.053 185 K CA 0.759 56.903 56.287 -0.239 0.000 0.973 185 K CB 0.466 32.711 32.500 -0.425 0.000 0.924 185 K HN 0.219 nan 8.250 nan 0.000 0.477 186 V N 1.336 121.160 119.914 -0.149 0.000 2.273 186 V HA -0.064 4.185 4.120 0.215 0.000 0.242 186 V C 2.395 178.480 176.094 -0.015 0.000 1.035 186 V CA 1.937 64.194 62.300 -0.070 0.000 1.013 186 V CB -0.418 31.373 31.823 -0.054 0.000 0.652 186 V HN 0.439 nan 8.190 nan 0.000 0.452 187 A N -1.037 121.793 122.820 0.017 0.000 1.929 187 A HA -0.113 4.336 4.320 0.215 0.000 0.216 187 A C 1.225 178.781 177.584 -0.046 0.000 1.176 187 A CA 1.161 53.217 52.037 0.032 0.000 0.628 187 A CB -0.352 18.675 19.000 0.046 0.000 0.816 187 A HN 0.614 nan 8.150 nan 0.000 0.444 188 K N -0.873 119.443 120.400 -0.140 0.000 3.372 188 K HA -0.105 4.345 4.320 0.215 0.000 0.272 188 K C -0.512 175.860 176.600 -0.379 0.000 1.037 188 K CA 0.291 56.477 56.287 -0.167 0.000 0.777 188 K CB -2.248 30.225 32.500 -0.046 0.000 1.347 188 K HN 0.253 nan 8.250 nan 0.000 0.460 189 V N 1.513 121.037 119.914 -0.649 0.000 2.720 189 V HA -0.042 4.208 4.120 0.215 0.000 0.307 189 V C 1.336 177.180 176.094 -0.416 0.000 1.071 189 V CA 0.912 62.607 62.300 -1.009 0.000 1.199 189 V CB 0.886 32.341 31.823 -0.613 0.000 0.900 189 V HN 0.547 nan 8.190 nan 0.000 0.494 190 T N 2.775 117.205 114.554 -0.207 0.000 2.945 190 T HA 0.472 4.951 4.350 0.215 0.000 0.286 190 T C -0.364 174.356 174.700 0.034 0.000 1.025 190 T CA -0.928 61.179 62.100 0.013 0.000 1.039 190 T CB 1.211 70.168 68.868 0.148 0.000 1.068 190 T HN 0.610 nan 8.240 nan 0.000 0.497 191 Q N 0.461 120.274 119.800 0.022 0.000 2.263 191 Q HA 0.370 4.839 4.340 0.215 0.000 0.289 191 Q C 1.356 177.382 176.000 0.044 0.000 1.061 191 Q CA 1.100 56.918 55.803 0.024 0.000 0.927 191 Q CB 0.404 29.151 28.738 0.016 0.000 1.154 191 Q HN 1.255 nan 8.270 nan 0.000 0.378 192 G N 1.816 110.643 108.800 0.045 0.000 2.176 192 G HA2 -0.312 3.777 3.960 0.215 0.000 0.253 192 G HA3 -0.312 3.777 3.960 0.215 0.000 0.253 192 G C 0.265 175.210 174.900 0.074 0.000 0.979 192 G CA 0.280 45.409 45.100 0.048 0.000 0.641 192 G HN 0.739 nan 8.290 nan 0.000 0.530 193 S N -0.473 115.298 115.700 0.119 0.000 2.624 193 S HA 0.672 5.272 4.470 0.215 0.000 0.263 193 S C 0.162 174.862 174.600 0.167 0.000 1.287 193 S CA 0.590 58.905 58.200 0.191 0.000 0.990 193 S CB 1.755 65.199 63.200 0.407 0.000 0.950 193 S HN 0.562 nan 8.310 nan 0.000 0.561 194 T N 1.296 115.954 114.554 0.174 0.000 2.794 194 T HA 0.562 5.041 4.350 0.215 0.000 0.280 194 T C -0.581 174.246 174.700 0.213 0.000 0.987 194 T CA -0.434 61.752 62.100 0.144 0.000 0.993 194 T CB 0.192 69.111 68.868 0.085 0.000 0.939 194 T HN 0.780 nan 8.240 nan 0.000 0.449 195 C N 2.661 122.084 119.300 0.204 0.000 2.634 195 C HA 0.928 5.518 4.460 0.215 0.000 0.313 195 C C 0.261 175.369 174.990 0.195 0.000 1.198 195 C CA -0.892 58.298 59.018 0.285 0.000 1.605 195 C CB 0.895 28.834 27.740 0.332 0.000 2.196 195 C HN 1.013 nan 8.230 nan 0.000 0.486 196 A N 1.968 124.933 122.820 0.242 0.000 2.343 196 A HA 0.817 5.267 4.320 0.215 0.000 0.316 196 A C -1.154 176.606 177.584 0.294 0.000 1.104 196 A CA -0.304 51.825 52.037 0.153 0.000 0.768 196 A CB 0.918 19.991 19.000 0.121 0.000 1.213 196 A HN 0.740 nan 8.150 nan 0.000 0.456 197 V N 2.913 122.905 119.914 0.131 0.000 2.376 197 V HA 0.365 4.614 4.120 0.215 0.000 0.287 197 V C -1.238 174.912 176.094 0.093 0.000 1.015 197 V CA -0.247 62.180 62.300 0.212 0.000 0.834 197 V CB 0.783 32.647 31.823 0.069 0.000 1.001 197 V HN 0.712 nan 8.190 nan 0.000 0.428 198 F N 3.222 123.259 119.950 0.145 0.000 2.390 198 F HA 0.694 5.354 4.527 0.223 0.000 0.361 198 F C 0.981 176.851 175.800 0.117 0.000 1.124 198 F CA -0.025 58.047 58.000 0.119 0.000 1.149 198 F CB 1.204 40.270 39.000 0.110 0.000 1.160 198 F HN 0.752 nan 8.300 nan 0.000 0.501 199 G N 4.027 112.956 108.800 0.215 0.000 3.338 199 G HA2 -0.121 3.969 3.960 0.215 0.000 0.686 199 G HA3 -0.121 3.969 3.960 0.215 0.000 0.686 199 G C -0.782 174.196 174.900 0.130 0.000 1.053 199 G CA -1.101 44.102 45.100 0.172 0.000 0.852 199 G HN 0.674 nan 8.290 nan 0.000 0.545 200 L N 2.706 124.002 121.223 0.122 0.000 3.154 200 L HA 0.443 4.912 4.340 0.215 0.000 0.266 200 L C 1.589 178.513 176.870 0.090 0.000 1.300 200 L CA 0.033 54.937 54.840 0.107 0.000 1.028 200 L CB 0.167 42.315 42.059 0.149 0.000 1.412 200 L HN 0.768 nan 8.230 nan 0.000 0.564 201 G N -0.436 108.413 108.800 0.082 0.000 2.494 201 G HA2 0.321 4.410 3.960 0.215 0.000 0.270 201 G HA3 0.321 4.410 3.960 0.215 0.000 0.270 201 G C 1.063 176.001 174.900 0.064 0.000 1.423 201 G CA 0.249 45.390 45.100 0.068 0.000 1.055 201 G HN 0.250 nan 8.290 nan 0.000 0.536 202 G N -1.322 107.513 108.800 0.058 0.000 2.440 202 G HA2 -0.157 3.932 3.960 0.215 0.000 0.218 202 G HA3 -0.157 3.932 3.960 0.215 0.000 0.218 202 G C 1.641 176.577 174.900 0.060 0.000 1.154 202 G CA 1.529 46.667 45.100 0.063 0.000 0.767 202 G HN 0.413 nan 8.290 nan 0.000 0.552 203 V N 1.428 121.374 119.914 0.053 0.000 2.323 203 V HA -0.013 4.236 4.120 0.215 0.000 0.244 203 V C 3.158 179.255 176.094 0.005 0.000 1.041 203 V CA 1.895 64.214 62.300 0.032 0.000 1.025 203 V CB -1.144 30.709 31.823 0.050 0.000 0.656 203 V HN 0.426 nan 8.190 nan 0.000 0.451 204 G N -0.010 108.808 108.800 0.030 0.000 2.442 204 G HA2 -0.218 3.871 3.960 0.215 0.000 0.219 204 G HA3 -0.218 3.871 3.960 0.215 0.000 0.219 204 G C 1.603 176.498 174.900 -0.009 0.000 1.141 204 G CA 0.980 46.089 45.100 0.015 0.000 0.763 204 G HN 0.462 nan 8.290 nan 0.000 0.554 205 L N 0.795 122.034 121.223 0.026 0.000 2.083 205 L HA -0.089 4.380 4.340 0.215 0.000 0.209 205 L C 3.153 180.041 176.870 0.030 0.000 1.083 205 L CA 1.243 56.106 54.840 0.038 0.000 0.752 205 L CB -0.335 41.766 42.059 0.070 0.000 0.899 205 L HN 0.173 nan 8.230 nan 0.000 0.433 206 S N -0.658 115.051 115.700 0.014 0.000 2.402 206 S HA -0.119 4.480 4.470 0.215 0.000 0.229 206 S C 2.035 176.554 174.600 -0.136 0.000 1.021 206 S CA 0.940 59.122 58.200 -0.029 0.000 0.974 206 S CB -0.146 62.975 63.200 -0.130 0.000 0.800 206 S HN 0.161 nan 8.310 nan 0.000 0.484 207 V N 2.133 121.928 119.914 -0.198 0.000 2.358 207 V HA -0.147 4.103 4.120 0.215 0.000 0.246 207 V C 2.043 177.929 176.094 -0.345 0.000 1.047 207 V CA 1.435 63.503 62.300 -0.387 0.000 1.035 207 V CB -0.626 30.894 31.823 -0.506 0.000 0.658 207 V HN 0.457 nan 8.190 nan 0.000 0.452 208 I N -0.775 119.682 120.570 -0.189 0.000 2.226 208 I HA -0.324 3.975 4.170 0.215 0.000 0.245 208 I C 2.524 178.602 176.117 -0.064 0.000 1.100 208 I CA 1.826 63.057 61.300 -0.114 0.000 1.374 208 I CB -0.321 37.653 38.000 -0.042 0.000 1.057 208 I HN 0.278 nan 8.210 nan 0.000 0.413 209 M N 0.258 119.863 119.600 0.008 0.000 2.080 209 M HA -0.171 4.438 4.480 0.215 0.000 0.260 209 M C 2.432 178.764 176.300 0.053 0.000 1.068 209 M CA 2.243 57.620 55.300 0.127 0.000 1.109 209 M CB -0.991 31.789 32.600 0.301 0.000 1.342 209 M HN 0.391 nan 8.290 nan 0.000 0.405 210 G N -0.507 108.188 108.800 -0.175 0.000 2.440 210 G HA2 -0.221 3.868 3.960 0.215 0.000 0.218 210 G HA3 -0.221 3.868 3.960 0.215 0.000 0.218 210 G C 1.497 176.168 174.900 -0.380 0.000 1.154 210 G CA 1.140 45.872 45.100 -0.613 0.000 0.767 210 G HN 0.487 nan 8.290 nan 0.000 0.552 211 C N 0.026 119.153 119.300 -0.287 0.000 2.425 211 C HA 0.048 4.637 4.460 0.215 0.000 0.277 211 C C 2.729 177.656 174.990 -0.105 0.000 1.280 211 C CA 1.194 60.097 59.018 -0.192 0.000 1.744 211 C CB -0.608 27.044 27.740 -0.147 0.000 1.989 211 C HN 0.596 nan 8.230 nan 0.000 0.491 212 K N 1.228 121.589 120.400 -0.066 0.000 2.057 212 K HA -0.080 4.370 4.320 0.215 0.000 0.206 212 K C 2.113 178.713 176.600 0.000 0.000 1.050 212 K CA 1.487 57.767 56.287 -0.011 0.000 0.935 212 K CB -0.304 32.210 32.500 0.023 0.000 0.715 212 K HN 0.371 nan 8.250 nan 0.000 0.439 213 A N 0.864 123.685 122.820 0.002 0.000 1.972 213 A HA -0.055 4.394 4.320 0.215 0.000 0.219 213 A C 2.161 179.737 177.584 -0.014 0.000 1.169 213 A CA 1.708 53.768 52.037 0.039 0.000 0.635 213 A CB -0.595 18.477 19.000 0.121 0.000 0.810 213 A HN 0.471 nan 8.150 nan 0.000 0.446 214 A N -1.884 120.885 122.820 -0.084 0.000 2.238 214 A HA 0.411 4.860 4.320 0.215 0.000 0.208 214 A C 1.725 179.278 177.584 -0.051 0.000 1.177 214 A CA 1.183 53.164 52.037 -0.093 0.000 0.804 214 A CB -0.839 18.058 19.000 -0.171 0.000 0.823 214 A HN 1.882 nan 8.150 nan 0.000 0.482 215 G N -1.713 107.072 108.800 -0.026 0.000 2.132 215 G HA2 0.119 4.208 3.960 0.215 0.000 0.228 215 G HA3 0.119 4.208 3.960 0.215 0.000 0.228 215 G C 0.418 175.321 174.900 0.006 0.000 1.000 215 G CA 0.226 45.324 45.100 -0.003 0.000 0.693 215 G HN 1.590 nan 8.290 nan 0.000 0.515 216 A N -0.254 122.566 122.820 0.000 0.000 2.561 216 A HA 0.678 5.127 4.320 0.215 0.000 0.234 216 A C 1.673 179.278 177.584 0.035 0.000 1.055 216 A CA 1.183 53.240 52.037 0.033 0.000 0.756 216 A CB 0.407 19.430 19.000 0.038 0.000 0.986 216 A HN 1.834 nan 8.150 nan 0.000 0.505 217 A N 2.736 125.584 122.820 0.048 0.000 1.984 217 A HA 0.227 4.676 4.320 0.215 0.000 0.214 217 A C 1.146 178.749 177.584 0.033 0.000 1.173 217 A CA 0.717 52.775 52.037 0.036 0.000 0.673 217 A CB 0.110 19.131 19.000 0.036 0.000 0.830 217 A HN 0.771 nan 8.150 nan 0.000 0.453 218 R N -0.951 119.575 120.500 0.044 0.000 2.621 218 R HA 0.678 5.147 4.340 0.215 0.000 0.284 218 R C -1.811 174.515 176.300 0.043 0.000 0.998 218 R CA -0.315 55.804 56.100 0.033 0.000 0.895 218 R CB 1.878 32.197 30.300 0.031 0.000 1.195 218 R HN 0.211 nan 8.270 nan 0.000 0.450 219 I N 4.576 125.158 120.570 0.020 0.000 2.503 219 I HA 0.350 4.649 4.170 0.215 0.000 0.282 219 I C -0.575 175.531 176.117 -0.019 0.000 1.059 219 I CA -0.472 60.839 61.300 0.018 0.000 1.081 219 I CB 1.790 39.793 38.000 0.005 0.000 1.210 219 I HN 0.434 nan 8.210 nan 0.000 0.450 220 I N 5.393 125.948 120.570 -0.026 0.000 2.307 220 I HA 0.374 4.674 4.170 0.215 0.000 0.289 220 I C 0.942 176.983 176.117 -0.127 0.000 1.021 220 I CA -0.292 60.954 61.300 -0.089 0.000 1.224 220 I CB 1.288 39.232 38.000 -0.093 0.000 1.376 220 I HN 0.598 nan 8.210 nan 0.000 0.470 221 G N 5.778 114.480 108.800 -0.162 0.000 2.390 221 G HA2 0.513 4.603 3.960 0.215 0.000 0.270 221 G HA3 0.513 4.603 3.960 0.215 0.000 0.270 221 G C -0.565 174.196 174.900 -0.232 0.000 1.211 221 G CA -0.222 44.782 45.100 -0.161 0.000 0.842 221 G HN 0.377 nan 8.290 nan 0.000 0.519 222 V N 3.159 122.952 119.914 -0.203 0.000 2.443 222 V HA 0.527 4.776 4.120 0.215 0.000 0.293 222 V C -0.818 175.300 176.094 0.040 0.000 1.021 222 V CA -0.759 61.416 62.300 -0.208 0.000 0.848 222 V CB 1.663 33.090 31.823 -0.659 0.000 0.998 222 V HN 0.797 nan 8.190 nan 0.000 0.424 223 D N 2.619 123.164 120.400 0.241 0.000 2.736 223 D HA 0.364 5.133 4.640 0.215 0.000 0.223 223 D C 0.587 177.016 176.300 0.215 0.000 1.231 223 D CA -0.487 53.661 54.000 0.247 0.000 0.818 223 D CB 2.657 43.619 40.800 0.271 0.000 1.587 223 D HN 0.516 nan 8.370 nan 0.000 0.463 224 I N -0.287 120.358 120.570 0.126 0.000 3.428 224 I HA 0.193 4.492 4.170 0.215 0.000 0.286 224 I C 0.451 176.561 176.117 -0.012 0.000 1.287 224 I CA 0.161 61.507 61.300 0.076 0.000 1.396 224 I CB -0.051 37.997 38.000 0.080 0.000 1.062 224 I HN -0.046 nan 8.210 nan 0.000 0.471 225 N N 2.856 121.515 118.700 -0.068 0.000 2.558 225 N HA 0.124 4.994 4.740 0.215 0.000 0.242 225 N C 0.800 176.059 175.510 -0.418 0.000 0.979 225 N CA -0.487 52.470 53.050 -0.156 0.000 0.931 225 N CB 1.121 39.561 38.487 -0.078 0.000 1.122 225 N HN 0.407 nan 8.380 nan 0.000 0.508 226 K N 1.531 121.584 120.400 -0.578 0.000 2.442 226 K HA -0.020 4.429 4.320 0.215 0.000 0.198 226 K C -0.028 176.154 176.600 -0.697 0.000 1.042 226 K CA 0.831 56.419 56.287 -1.165 0.000 0.958 226 K CB 0.278 32.377 32.500 -0.668 0.000 0.766 226 K HN 0.193 nan 8.250 nan 0.000 0.474 227 D N 1.640 121.840 120.400 -0.334 0.000 2.309 227 D HA -0.095 4.674 4.640 0.215 0.000 0.212 227 D C 1.179 177.417 176.300 -0.102 0.000 0.968 227 D CA 0.814 54.718 54.000 -0.159 0.000 0.882 227 D CB 0.125 40.874 40.800 -0.085 0.000 0.918 227 D HN 0.228 nan 8.370 nan 0.000 0.503 228 K N -0.076 120.239 120.400 -0.141 0.000 2.418 228 K HA 0.024 4.473 4.320 0.215 0.000 0.195 228 K C 1.483 178.197 176.600 0.190 0.000 1.035 228 K CA 0.053 56.354 56.287 0.023 0.000 1.003 228 K CB -0.082 32.452 32.500 0.057 0.000 0.793 228 K HN 0.179 nan 8.250 nan 0.000 0.494 229 F N 1.255 121.217 119.950 0.021 0.000 2.206 229 F HA 0.036 4.692 4.527 0.215 0.000 0.298 229 F C 2.391 178.202 175.800 0.017 0.000 1.090 229 F CA 0.084 58.094 58.000 0.017 0.000 1.323 229 F CB -1.221 37.789 39.000 0.016 0.000 1.028 229 F HN -0.039 nan 8.300 nan 0.000 0.492 230 A N 0.099 123.042 122.820 0.205 0.000 1.877 230 A HA -0.237 4.213 4.320 0.215 0.000 0.216 230 A C 2.250 179.890 177.584 0.093 0.000 1.186 230 A CA 2.043 54.152 52.037 0.120 0.000 0.620 230 A CB -0.644 18.404 19.000 0.079 0.000 0.822 230 A HN 0.199 nan 8.150 nan 0.000 0.443 231 K N 0.237 120.690 120.400 0.089 0.000 2.097 231 K HA 0.058 4.507 4.320 0.215 0.000 0.205 231 K C 1.960 178.606 176.600 0.077 0.000 1.050 231 K CA 1.582 57.913 56.287 0.073 0.000 0.938 231 K CB -0.627 31.912 32.500 0.066 0.000 0.718 231 K HN 0.318 nan 8.250 nan 0.000 0.442 232 A N 1.050 123.928 122.820 0.096 0.000 1.908 232 A HA -0.211 4.238 4.320 0.215 0.000 0.218 232 A C 1.967 179.578 177.584 0.046 0.000 1.181 232 A CA 2.002 54.084 52.037 0.074 0.000 0.627 232 A CB -0.496 18.557 19.000 0.087 0.000 0.818 232 A HN 0.394 nan 8.150 nan 0.000 0.445 233 K N -0.369 120.059 120.400 0.046 0.000 2.063 233 K HA -0.176 4.273 4.320 0.215 0.000 0.208 233 K C 1.958 178.578 176.600 0.034 0.000 1.048 233 K CA 1.633 57.937 56.287 0.027 0.000 0.928 233 K CB -0.219 32.297 32.500 0.027 0.000 0.713 233 K HN 0.632 nan 8.250 nan 0.000 0.442 234 E N 0.416 120.642 120.200 0.044 0.000 2.118 234 E HA -0.171 4.308 4.350 0.215 0.000 0.195 234 E C 1.819 178.448 176.600 0.048 0.000 0.992 234 E CA 1.639 58.065 56.400 0.043 0.000 0.804 234 E CB -0.028 29.700 29.700 0.045 0.000 0.741 234 E HN 0.268 nan 8.360 nan 0.000 0.458 235 V N -3.647 116.299 119.914 0.054 0.000 3.649 235 V HA 0.400 4.649 4.120 0.215 0.000 0.275 235 V C 1.126 177.252 176.094 0.054 0.000 1.281 235 V CA 0.717 63.056 62.300 0.065 0.000 1.143 235 V CB 0.386 32.259 31.823 0.084 0.000 0.892 235 V HN 0.291 nan 8.190 nan 0.000 0.441 236 G N -0.690 108.131 108.800 0.036 0.000 2.559 236 G HA2 0.118 4.207 3.960 0.215 0.000 0.202 236 G HA3 0.118 4.207 3.960 0.215 0.000 0.202 236 G C 0.386 175.290 174.900 0.007 0.000 0.992 236 G CA -0.042 45.072 45.100 0.024 0.000 0.764 236 G HN 1.368 nan 8.290 nan 0.000 0.525 237 A N 1.085 123.904 122.820 -0.001 0.000 2.546 237 A HA 0.531 4.980 4.320 0.215 0.000 0.243 237 A C 1.689 179.259 177.584 -0.024 0.000 1.063 237 A CA 1.682 53.705 52.037 -0.024 0.000 0.757 237 A CB 0.225 19.198 19.000 -0.045 0.000 0.991 237 A HN 1.335 nan 8.150 nan 0.000 0.503 238 T N -0.136 114.402 114.554 -0.028 0.000 3.054 238 T HA 0.251 4.731 4.350 0.215 0.000 0.259 238 T C 0.304 174.978 174.700 -0.044 0.000 1.092 238 T CA 1.053 63.139 62.100 -0.024 0.000 1.121 238 T CB -0.176 68.685 68.868 -0.012 0.000 0.912 238 T HN 0.746 nan 8.240 nan 0.000 0.489 239 E N -0.987 119.166 120.200 -0.079 0.000 2.375 239 E HA 0.607 5.086 4.350 0.215 0.000 0.280 239 E C -1.771 174.699 176.600 -0.216 0.000 0.972 239 E CA -0.910 55.420 56.400 -0.116 0.000 0.782 239 E CB 2.044 31.693 29.700 -0.085 0.000 1.229 239 E HN 0.154 nan 8.360 nan 0.000 0.439 240 C N 1.430 120.517 119.300 -0.354 0.000 2.626 240 C HA 0.809 5.399 4.460 0.215 0.000 0.310 240 C C -0.796 173.830 174.990 -0.607 0.000 1.191 240 C CA -0.687 57.918 59.018 -0.689 0.000 1.517 240 C CB 1.132 28.008 27.740 -1.439 0.000 2.102 240 C HN 0.569 nan 8.230 nan 0.000 0.479 241 V N 1.097 120.741 119.914 -0.450 0.000 2.709 241 V HA 0.669 4.919 4.120 0.215 0.000 0.308 241 V C -0.844 175.346 176.094 0.160 0.000 1.062 241 V CA -0.456 61.800 62.300 -0.072 0.000 0.901 241 V CB 1.894 33.706 31.823 -0.017 0.000 1.003 241 V HN 0.813 nan 8.190 nan 0.000 0.425 242 N N 4.443 123.373 118.700 0.383 0.000 2.457 242 N HA 0.509 5.378 4.740 0.215 0.000 0.250 242 N C -1.894 173.816 175.510 0.333 0.000 0.982 242 N CA -2.307 50.970 53.050 0.379 0.000 0.941 242 N CB 2.022 40.712 38.487 0.338 0.000 1.120 242 N HN 0.392 nan 8.380 nan 0.000 0.505 243 P HA -0.157 nan 4.420 nan 0.000 0.217 243 P C 0.628 178.079 177.300 0.252 0.000 1.148 243 P CA 1.426 64.667 63.100 0.236 0.000 0.834 243 P CB 0.332 32.128 31.700 0.160 0.000 0.783 244 Q N -1.105 118.805 119.800 0.182 0.000 2.364 244 Q HA -0.119 4.350 4.340 0.215 0.000 0.207 244 Q C 0.982 177.037 176.000 0.093 0.000 0.970 244 Q CA 0.828 56.703 55.803 0.120 0.000 0.888 244 Q CB -0.374 28.412 28.738 0.080 0.000 0.951 244 Q HN 0.328 nan 8.270 nan 0.000 0.469 245 D N -0.871 119.587 120.400 0.096 0.000 2.349 245 D HA -0.004 4.765 4.640 0.215 0.000 0.215 245 D C -0.507 175.644 176.300 -0.247 0.000 1.016 245 D CA 0.601 54.541 54.000 -0.100 0.000 0.870 245 D CB 0.259 40.930 40.800 -0.215 0.000 0.917 245 D HN 0.160 nan 8.370 nan 0.000 0.524 246 Y N 0.140 120.461 120.300 0.035 0.000 2.446 246 Y HA 0.302 4.983 4.550 0.218 0.000 0.338 246 Y C 1.553 177.469 175.900 0.025 0.000 1.055 246 Y CA -0.819 57.297 58.100 0.028 0.000 1.101 246 Y CB 1.689 40.166 38.460 0.027 0.000 1.221 246 Y HN -0.408 nan 8.280 nan 0.000 0.460 247 K N 1.046 121.544 120.400 0.164 0.000 2.116 247 K HA 0.034 4.483 4.320 0.215 0.000 0.203 247 K C -0.004 176.658 176.600 0.102 0.000 1.052 247 K CA 0.800 57.148 56.287 0.102 0.000 0.952 247 K CB 0.155 32.695 32.500 0.066 0.000 0.729 247 K HN 0.528 nan 8.250 nan 0.000 0.446 248 K N 1.592 122.065 120.400 0.121 0.000 2.126 248 K HA 0.186 4.636 4.320 0.215 0.000 0.257 248 K C -2.527 174.106 176.600 0.055 0.000 1.007 248 K CA -2.012 54.317 56.287 0.070 0.000 0.928 248 K CB 0.392 32.922 32.500 0.050 0.000 1.013 248 K HN -0.170 nan 8.250 nan 0.000 0.473 249 P HA -0.036 nan 4.420 nan 0.000 0.267 249 P C 0.414 177.704 177.300 -0.016 0.000 1.200 249 P CA -0.080 63.031 63.100 0.018 0.000 0.772 249 P CB 0.410 32.114 31.700 0.007 0.000 0.855 250 I N 2.056 122.624 120.570 -0.004 0.000 2.546 250 I HA -0.216 4.083 4.170 0.215 0.000 0.255 250 I C 2.231 178.331 176.117 -0.028 0.000 1.163 250 I CA 1.242 62.505 61.300 -0.063 0.000 1.457 250 I CB -0.706 37.295 38.000 0.002 0.000 1.092 250 I HN 0.417 nan 8.210 nan 0.000 0.434 251 Q N -0.003 119.808 119.800 0.018 0.000 2.135 251 Q HA -0.299 4.170 4.340 0.215 0.000 0.204 251 Q C 2.037 178.013 176.000 -0.039 0.000 0.981 251 Q CA 2.094 57.899 55.803 0.004 0.000 0.856 251 Q CB -0.801 27.921 28.738 -0.027 0.000 0.902 251 Q HN 0.694 nan 8.270 nan 0.000 0.425 252 E N 0.657 120.828 120.200 -0.049 0.000 2.072 252 E HA -0.141 4.338 4.350 0.215 0.000 0.191 252 E C 2.066 178.621 176.600 -0.075 0.000 0.985 252 E CA 1.209 57.577 56.400 -0.054 0.000 0.801 252 E CB 0.147 29.825 29.700 -0.038 0.000 0.750 252 E HN 0.287 nan 8.360 nan 0.000 0.452 253 V N 1.343 121.181 119.914 -0.127 0.000 2.287 253 V HA -0.282 3.967 4.120 0.215 0.000 0.248 253 V C 2.454 178.457 176.094 -0.152 0.000 1.053 253 V CA 1.631 63.811 62.300 -0.200 0.000 1.027 253 V CB -0.456 31.073 31.823 -0.491 0.000 0.646 253 V HN 0.345 nan 8.190 nan 0.000 0.447 254 L N -0.528 120.617 121.223 -0.129 0.000 2.093 254 L HA -0.148 4.321 4.340 0.215 0.000 0.208 254 L C 2.612 179.448 176.870 -0.058 0.000 1.085 254 L CA 1.765 56.555 54.840 -0.084 0.000 0.755 254 L CB -0.911 41.125 42.059 -0.038 0.000 0.904 254 L HN 0.347 nan 8.230 nan 0.000 0.435 255 T N -0.735 113.784 114.554 -0.057 0.000 2.746 255 T HA -0.185 4.295 4.350 0.215 0.000 0.267 255 T C 1.744 176.415 174.700 -0.048 0.000 1.039 255 T CA 1.356 63.421 62.100 -0.058 0.000 1.142 255 T CB -0.109 68.721 68.868 -0.064 0.000 0.866 255 T HN 0.376 nan 8.240 nan 0.000 0.444 256 E N 0.727 120.900 120.200 -0.046 0.000 2.051 256 E HA -0.067 4.413 4.350 0.215 0.000 0.192 256 E C 2.255 178.840 176.600 -0.025 0.000 0.991 256 E CA 1.104 57.485 56.400 -0.031 0.000 0.799 256 E CB -0.226 29.460 29.700 -0.025 0.000 0.748 256 E HN 0.453 nan 8.360 nan 0.000 0.449 257 M N 0.515 120.095 119.600 -0.034 0.000 2.149 257 M HA -0.141 4.468 4.480 0.215 0.000 0.261 257 M C 2.107 178.397 176.300 -0.017 0.000 1.064 257 M CA 1.517 56.802 55.300 -0.025 0.000 1.102 257 M CB -0.132 32.444 32.600 -0.040 0.000 1.369 257 M HN 0.052 nan 8.290 nan 0.000 0.408 258 S N -1.074 114.614 115.700 -0.021 0.000 2.597 258 S HA 0.162 4.761 4.470 0.215 0.000 0.224 258 S C 0.157 174.752 174.600 -0.008 0.000 0.955 258 S CA -0.280 57.913 58.200 -0.011 0.000 0.933 258 S CB -0.742 62.450 63.200 -0.014 0.000 0.788 258 S HN 0.585 nan 8.310 nan 0.000 0.488 259 N N 1.089 119.782 118.700 -0.012 0.000 2.727 259 N HA -0.136 4.733 4.740 0.215 0.000 0.249 259 N C 0.595 176.095 175.510 -0.017 0.000 1.048 259 N CA 0.611 53.655 53.050 -0.009 0.000 0.714 259 N CB -1.473 37.015 38.487 0.002 0.000 0.959 259 N HN 0.878 nan 8.380 nan 0.000 0.544 260 G N -2.301 106.477 108.800 -0.036 0.000 2.198 260 G HA2 0.410 4.499 3.960 0.215 0.000 0.156 260 G HA3 0.410 4.499 3.960 0.215 0.000 0.156 260 G C 0.331 175.170 174.900 -0.100 0.000 1.012 260 G CA 0.010 45.074 45.100 -0.061 0.000 0.692 260 G HN 1.361 nan 8.290 nan 0.000 0.492 261 G N -1.903 106.845 108.800 -0.087 0.000 2.375 261 G HA2 0.520 4.609 3.960 0.215 0.000 0.663 261 G HA3 0.520 4.609 3.960 0.215 0.000 0.663 261 G C -0.124 174.722 174.900 -0.089 0.000 1.391 261 G CA 0.163 45.194 45.100 -0.115 0.000 0.949 261 G HN 1.874 nan 8.290 nan 0.000 0.646 262 V N -1.099 118.768 119.914 -0.078 0.000 2.904 262 V HA 0.638 4.887 4.120 0.215 0.000 0.305 262 V C 1.057 177.091 176.094 -0.100 0.000 1.067 262 V CA 0.494 62.770 62.300 -0.039 0.000 1.044 262 V CB 1.696 33.527 31.823 0.014 0.000 1.050 262 V HN 0.729 nan 8.190 nan 0.000 0.475 263 D N 1.062 121.417 120.400 -0.074 0.000 2.123 263 D HA 0.063 4.832 4.640 0.215 0.000 0.200 263 D C -0.137 175.687 176.300 -0.793 0.000 0.976 263 D CA 1.961 55.765 54.000 -0.327 0.000 0.831 263 D CB 0.102 40.745 40.800 -0.261 0.000 0.974 263 D HN 0.569 nan 8.370 nan 0.000 0.469 264 F N 0.001 119.950 119.950 -0.003 0.000 2.573 264 F HA 0.232 4.882 4.527 0.205 0.000 0.316 264 F C 0.000 175.708 175.800 -0.154 0.000 1.148 264 F CA -0.997 56.929 58.000 -0.124 0.000 0.940 264 F CB 2.058 41.021 39.000 -0.061 0.000 1.214 264 F HN -0.311 nan 8.300 nan 0.000 0.448 265 S N 1.619 117.215 115.700 -0.174 0.000 2.599 265 S HA 0.898 5.497 4.470 0.215 0.000 0.294 265 S C -1.383 173.010 174.600 -0.347 0.000 1.094 265 S CA -0.717 57.450 58.200 -0.054 0.000 0.931 265 S CB 1.966 65.207 63.200 0.067 0.000 1.093 265 S HN 0.339 nan 8.310 nan 0.000 0.488 266 F N 0.310 120.400 119.950 0.234 0.000 2.573 266 F HA 0.465 5.136 4.527 0.239 0.000 0.316 266 F C 0.026 175.953 175.800 0.212 0.000 1.148 266 F CA -0.604 57.503 58.000 0.179 0.000 0.940 266 F CB 1.973 41.054 39.000 0.135 0.000 1.214 266 F HN 0.608 nan 8.300 nan 0.000 0.448 267 E N 2.928 123.286 120.200 0.264 0.000 2.115 267 E HA 0.435 4.914 4.350 0.215 0.000 0.282 267 E C -0.745 175.980 176.600 0.209 0.000 0.987 267 E CA -0.136 56.375 56.400 0.184 0.000 0.797 267 E CB 1.662 31.398 29.700 0.059 0.000 1.086 267 E HN 0.525 nan 8.360 nan 0.000 0.397 268 V N 6.285 126.337 119.914 0.229 0.000 2.838 268 V HA 0.220 4.469 4.120 0.215 0.000 0.363 268 V C 0.801 176.994 176.094 0.165 0.000 1.324 268 V CA -0.073 62.335 62.300 0.180 0.000 1.220 268 V CB -0.461 31.456 31.823 0.157 0.000 1.328 268 V HN 0.607 nan 8.190 nan 0.000 0.595 269 I N 0.386 121.054 120.570 0.164 0.000 3.650 269 I HA 0.585 4.885 4.170 0.215 0.000 0.261 269 I C 1.612 177.826 176.117 0.162 0.000 1.154 269 I CA 0.744 62.140 61.300 0.160 0.000 1.418 269 I CB 0.559 38.656 38.000 0.163 0.000 1.539 269 I HN 0.407 nan 8.210 nan 0.000 0.449 270 G N 2.342 111.219 108.800 0.129 0.000 2.186 270 G HA2 -0.117 3.973 3.960 0.215 0.000 0.130 270 G HA3 -0.117 3.973 3.960 0.215 0.000 0.130 270 G C -0.193 174.741 174.900 0.057 0.000 1.031 270 G CA -0.660 44.501 45.100 0.102 0.000 0.697 270 G HN 0.213 nan 8.290 nan 0.000 0.494 271 R N -0.555 119.979 120.500 0.057 0.000 2.670 271 R HA 0.644 5.113 4.340 0.215 0.000 0.289 271 R C 1.496 177.814 176.300 0.029 0.000 0.965 271 R CA -0.963 55.161 56.100 0.040 0.000 0.899 271 R CB 1.362 31.694 30.300 0.054 0.000 1.173 271 R HN 0.082 nan 8.270 nan 0.000 0.456 272 L N 1.457 122.693 121.223 0.022 0.000 2.046 272 L HA -0.228 4.241 4.340 0.215 0.000 0.208 272 L C 1.855 178.743 176.870 0.029 0.000 1.077 272 L CA 1.450 56.306 54.840 0.028 0.000 0.747 272 L CB -0.436 41.635 42.059 0.021 0.000 0.896 272 L HN 0.751 nan 8.230 nan 0.000 0.432 273 D N -0.528 119.883 120.400 0.019 0.000 2.117 273 D HA -0.197 4.572 4.640 0.215 0.000 0.197 273 D C 1.909 178.195 176.300 -0.024 0.000 0.987 273 D CA 2.007 56.011 54.000 0.007 0.000 0.829 273 D CB -0.897 39.913 40.800 0.017 0.000 0.961 273 D HN 0.378 nan 8.370 nan 0.000 0.460 274 T N -1.880 112.659 114.554 -0.026 0.000 2.951 274 T HA 0.009 4.488 4.350 0.215 0.000 0.268 274 T C 2.208 176.785 174.700 -0.206 0.000 1.073 274 T CA 0.729 62.757 62.100 -0.119 0.000 1.134 274 T CB -0.418 68.434 68.868 -0.025 0.000 0.884 274 T HN 0.085 nan 8.240 nan 0.000 0.479 275 M N 0.970 120.539 119.600 -0.050 0.000 2.117 275 M HA -0.039 4.571 4.480 0.215 0.000 0.262 275 M C 2.427 178.741 176.300 0.024 0.000 1.065 275 M CA 1.320 56.648 55.300 0.047 0.000 1.114 275 M CB -0.556 32.149 32.600 0.175 0.000 1.361 275 M HN 0.131 nan 8.290 nan 0.000 0.408 276 V N -0.435 119.473 119.914 -0.010 0.000 2.453 276 V HA -0.200 4.049 4.120 0.215 0.000 0.247 276 V C 2.281 178.244 176.094 -0.220 0.000 1.048 276 V CA 1.991 64.221 62.300 -0.117 0.000 1.049 276 V CB -0.986 30.804 31.823 -0.056 0.000 0.672 276 V HN 0.493 nan 8.190 nan 0.000 0.457 277 T N 0.566 114.994 114.554 -0.211 0.000 2.708 277 T HA -0.164 4.315 4.350 0.215 0.000 0.266 277 T C 2.097 176.585 174.700 -0.353 0.000 1.037 277 T CA 1.749 63.711 62.100 -0.231 0.000 1.146 277 T CB -0.384 68.376 68.868 -0.180 0.000 0.865 277 T HN 0.569 nan 8.240 nan 0.000 0.435 278 A N 1.215 123.678 122.820 -0.595 0.000 1.877 278 A HA -0.015 4.434 4.320 0.215 0.000 0.216 278 A C 2.238 179.633 177.584 -0.315 0.000 1.186 278 A CA 1.378 53.063 52.037 -0.586 0.000 0.620 278 A CB -0.895 17.736 19.000 -0.614 0.000 0.822 278 A HN 0.412 nan 8.150 nan 0.000 0.443 279 L N 0.302 121.287 121.223 -0.397 0.000 1.990 279 L HA -0.192 4.277 4.340 0.215 0.000 0.213 279 L C 2.530 179.166 176.870 -0.390 0.000 1.072 279 L CA 2.816 57.325 54.840 -0.552 0.000 0.755 279 L CB -0.768 40.642 42.059 -1.082 0.000 0.889 279 L HN 0.309 nan 8.230 nan 0.000 0.432 280 S N -1.028 114.476 115.700 -0.327 0.000 2.383 280 S HA -0.246 4.353 4.470 0.215 0.000 0.229 280 S C 2.133 176.629 174.600 -0.174 0.000 1.030 280 S CA 1.376 59.435 58.200 -0.234 0.000 1.002 280 S CB -1.103 61.986 63.200 -0.185 0.000 0.829 280 S HN 0.843 nan 8.310 nan 0.000 0.467 281 C N 2.030 121.252 119.300 -0.131 0.000 2.472 281 C HA 0.222 4.811 4.460 0.215 0.000 0.278 281 C C 1.652 176.585 174.990 -0.095 0.000 1.447 281 C CA -1.132 57.846 59.018 -0.068 0.000 1.773 281 C CB -2.397 25.375 27.740 0.053 0.000 1.793 281 C HN 0.688 nan 8.230 nan 0.000 0.544 282 C N 1.122 120.331 119.300 -0.151 0.000 2.605 282 C HA 0.396 4.985 4.460 0.215 0.000 0.404 282 C C 0.624 175.463 174.990 -0.252 0.000 1.284 282 C CA -0.629 58.273 59.018 -0.193 0.000 2.199 282 C CB -0.042 27.566 27.740 -0.221 0.000 2.647 282 C HN 0.680 nan 8.230 nan 0.000 0.604 283 Q N 1.926 121.530 119.800 -0.326 0.000 2.286 283 Q HA -0.012 4.457 4.340 0.215 0.000 0.290 283 Q C 1.397 177.121 176.000 -0.461 0.000 1.049 283 Q CA 0.983 56.510 55.803 -0.460 0.000 0.923 283 Q CB 0.696 28.961 28.738 -0.788 0.000 1.183 283 Q HN 1.017 nan 8.270 nan 0.000 0.383 284 E N 2.875 122.863 120.200 -0.355 0.000 2.268 284 E HA -0.117 4.362 4.350 0.215 0.000 0.195 284 E C 0.984 177.437 176.600 -0.245 0.000 0.995 284 E CA 1.073 57.316 56.400 -0.263 0.000 0.836 284 E CB 0.051 29.637 29.700 -0.191 0.000 0.763 284 E HN 0.565 nan 8.360 nan 0.000 0.491 285 A N 0.628 123.263 122.820 -0.309 0.000 2.014 285 A HA 0.060 4.509 4.320 0.215 0.000 0.210 285 A C 1.164 178.691 177.584 -0.095 0.000 1.188 285 A CA 0.622 52.555 52.037 -0.173 0.000 0.731 285 A CB -0.202 18.748 19.000 -0.082 0.000 0.858 285 A HN 0.534 nan 8.150 nan 0.000 0.464 286 Y N -3.196 117.039 120.300 -0.108 0.000 2.791 286 Y HA 0.518 5.195 4.550 0.211 0.000 0.263 286 Y C 0.664 176.449 175.900 -0.193 0.000 1.089 286 Y CA -1.177 56.848 58.100 -0.125 0.000 1.253 286 Y CB -0.820 37.573 38.460 -0.111 0.000 1.360 286 Y HN 0.092 nan 8.280 nan 0.000 0.569 287 G N 1.342 109.967 108.800 -0.293 0.000 2.544 287 G HA2 0.452 4.541 3.960 0.215 0.000 0.242 287 G HA3 0.452 4.541 3.960 0.215 0.000 0.242 287 G C -0.993 173.773 174.900 -0.223 0.000 1.247 287 G CA -0.091 44.835 45.100 -0.290 0.000 0.840 287 G HN 0.123 nan 8.290 nan 0.000 0.578 288 V N 0.349 120.101 119.914 -0.270 0.000 2.638 288 V HA 0.603 4.852 4.120 0.215 0.000 0.306 288 V C -0.046 175.965 176.094 -0.138 0.000 1.052 288 V CA -0.742 61.478 62.300 -0.134 0.000 0.885 288 V CB 1.871 33.680 31.823 -0.023 0.000 0.999 288 V HN 0.817 nan 8.190 nan 0.000 0.424 289 S N 3.331 118.983 115.700 -0.079 0.000 2.502 289 S HA 0.808 5.407 4.470 0.215 0.000 0.304 289 S C -1.033 173.608 174.600 0.070 0.000 1.097 289 S CA -0.435 57.722 58.200 -0.073 0.000 1.045 289 S CB 1.617 64.747 63.200 -0.118 0.000 1.019 289 S HN 0.491 nan 8.310 nan 0.000 0.481 290 V N 6.176 126.046 119.914 -0.072 0.000 2.448 290 V HA 0.503 4.752 4.120 0.215 0.000 0.295 290 V C -0.280 175.867 176.094 0.089 0.000 1.025 290 V CA -0.680 61.626 62.300 0.010 0.000 0.859 290 V CB 1.530 33.346 31.823 -0.012 0.000 0.988 290 V HN 0.829 nan 8.190 nan 0.000 0.431 291 I N 4.672 125.273 120.570 0.051 0.000 2.342 291 I HA 0.268 4.568 4.170 0.215 0.000 0.291 291 I C 0.669 176.807 176.117 0.035 0.000 1.010 291 I CA 0.023 61.345 61.300 0.038 0.000 1.308 291 I CB 1.629 39.581 38.000 -0.079 0.000 1.400 291 I HN 0.413 nan 8.210 nan 0.000 0.488 292 V N 4.946 124.909 119.914 0.083 0.000 3.219 292 V HA 0.172 4.421 4.120 0.215 0.000 0.240 292 V C 1.250 177.389 176.094 0.074 0.000 1.222 292 V CA 0.217 62.563 62.300 0.076 0.000 1.181 292 V CB 0.240 32.131 31.823 0.114 0.000 0.941 292 V HN 0.848 nan 8.190 nan 0.000 0.471 293 G N 0.661 109.518 108.800 0.094 0.000 2.544 293 G HA2 0.372 4.461 3.960 0.215 0.000 0.242 293 G HA3 0.372 4.461 3.960 0.215 0.000 0.242 293 G C -0.579 174.373 174.900 0.086 0.000 1.247 293 G CA 0.048 45.215 45.100 0.111 0.000 0.840 293 G HN 0.107 nan 8.290 nan 0.000 0.578 294 V N 4.863 124.859 119.914 0.137 0.000 2.350 294 V HA 0.326 4.575 4.120 0.215 0.000 0.276 294 V C -1.535 174.572 176.094 0.021 0.000 1.028 294 V CA -1.146 61.210 62.300 0.094 0.000 0.860 294 V CB 1.423 33.364 31.823 0.197 0.000 0.990 294 V HN 0.706 nan 8.190 nan 0.000 0.453 295 P HA 0.457 nan 4.420 nan 0.000 0.280 295 P C -2.859 174.378 177.300 -0.105 0.000 1.272 295 P CA -2.283 60.780 63.100 -0.061 0.000 0.819 295 P CB 0.331 32.009 31.700 -0.036 0.000 1.122 296 P HA 0.047 nan 4.420 nan 0.000 0.267 296 P C -0.294 176.970 177.300 -0.059 0.000 1.200 296 P CA 0.316 63.357 63.100 -0.098 0.000 0.772 296 P CB -0.181 31.477 31.700 -0.070 0.000 0.855 297 D N 1.665 122.036 120.400 -0.049 0.000 2.586 297 D HA -0.030 4.739 4.640 0.215 0.000 0.234 297 D C 0.002 176.289 176.300 -0.022 0.000 1.132 297 D CA 1.295 55.279 54.000 -0.027 0.000 0.860 297 D CB -0.206 40.584 40.800 -0.016 0.000 1.159 297 D HN 0.323 nan 8.370 nan 0.000 0.490 298 S N 0.788 116.476 115.700 -0.019 0.000 3.490 298 S HA -0.234 4.366 4.470 0.215 0.000 0.301 298 S C -0.370 174.220 174.600 -0.016 0.000 1.233 298 S CA 0.511 58.702 58.200 -0.016 0.000 0.914 298 S CB -1.398 61.796 63.200 -0.010 0.000 1.047 298 S HN 0.727 nan 8.310 nan 0.000 0.602 299 Q N 0.678 120.466 119.800 -0.021 0.000 2.293 299 Q HA 0.456 4.925 4.340 0.215 0.000 0.261 299 Q C -0.152 175.837 176.000 -0.018 0.000 0.960 299 Q CA -0.406 55.387 55.803 -0.017 0.000 0.882 299 Q CB 1.177 29.905 28.738 -0.017 0.000 1.275 299 Q HN 0.390 nan 8.270 nan 0.000 0.445 300 N N 1.799 120.493 118.700 -0.012 0.000 2.456 300 N HA 0.379 5.248 4.740 0.215 0.000 0.296 300 N C -0.824 174.688 175.510 0.002 0.000 1.102 300 N CA -0.538 52.506 53.050 -0.010 0.000 0.924 300 N CB 1.048 39.531 38.487 -0.006 0.000 1.186 300 N HN 0.316 nan 8.380 nan 0.000 0.492 301 L N -0.439 120.791 121.223 0.011 0.000 2.416 301 L HA 0.647 5.117 4.340 0.215 0.000 0.262 301 L C 0.271 177.169 176.870 0.047 0.000 1.093 301 L CA -0.470 54.392 54.840 0.038 0.000 0.801 301 L CB 1.173 43.277 42.059 0.074 0.000 1.191 301 L HN 0.309 nan 8.230 nan 0.000 0.459 302 S N 1.801 117.529 115.700 0.047 0.000 2.482 302 S HA 0.916 5.515 4.470 0.215 0.000 0.303 302 S C -0.563 174.063 174.600 0.044 0.000 1.091 302 S CA -0.612 57.612 58.200 0.040 0.000 1.057 302 S CB 0.850 64.062 63.200 0.020 0.000 1.031 302 S HN 0.920 nan 8.310 nan 0.000 0.485 303 M N 2.613 122.239 119.600 0.043 0.000 2.682 303 M HA 0.577 5.186 4.480 0.215 0.000 0.272 303 M C -1.341 174.957 176.300 -0.004 0.000 1.232 303 M CA -0.773 54.534 55.300 0.012 0.000 0.849 303 M CB 1.050 33.667 32.600 0.029 0.000 1.695 303 M HN 0.415 nan 8.290 nan 0.000 0.481 304 N N 1.989 120.665 118.700 -0.040 0.000 2.414 304 N HA 0.440 5.309 4.740 0.215 0.000 0.256 304 N C -2.051 173.430 175.510 -0.048 0.000 1.029 304 N CA -1.825 51.201 53.050 -0.040 0.000 0.948 304 N CB 1.384 39.840 38.487 -0.052 0.000 1.102 304 N HN 0.579 nan 8.380 nan 0.000 0.496 305 P HA -0.092 nan 4.420 nan 0.000 0.228 305 P C 1.391 178.669 177.300 -0.037 0.000 1.151 305 P CA 0.620 63.710 63.100 -0.016 0.000 0.770 305 P CB 0.284 31.986 31.700 0.004 0.000 0.786 306 M N -0.813 118.759 119.600 -0.046 0.000 2.358 306 M HA -0.068 4.541 4.480 0.215 0.000 0.264 306 M C 2.091 178.342 176.300 -0.081 0.000 1.064 306 M CA 1.001 56.267 55.300 -0.055 0.000 1.093 306 M CB -1.404 31.165 32.600 -0.052 0.000 1.401 306 M HN 0.032 nan 8.290 nan 0.000 0.440 307 L N -0.627 120.531 121.223 -0.108 0.000 2.079 307 L HA -0.240 4.229 4.340 0.215 0.000 0.210 307 L C 2.257 179.035 176.870 -0.154 0.000 1.081 307 L CA 1.135 55.880 54.840 -0.158 0.000 0.752 307 L CB -0.651 41.269 42.059 -0.231 0.000 0.896 307 L HN 0.288 nan 8.230 nan 0.000 0.433 308 L N -1.380 119.776 121.223 -0.111 0.000 2.162 308 L HA -0.132 4.337 4.340 0.215 0.000 0.205 308 L C 2.407 179.247 176.870 -0.050 0.000 1.086 308 L CA 0.254 55.052 54.840 -0.071 0.000 0.778 308 L CB -0.316 41.737 42.059 -0.010 0.000 0.928 308 L HN 0.179 nan 8.230 nan 0.000 0.446 309 L N 0.213 121.410 121.223 -0.044 0.000 2.131 309 L HA -0.174 4.295 4.340 0.215 0.000 0.210 309 L C 2.680 179.526 176.870 -0.040 0.000 1.092 309 L CA 1.810 56.630 54.840 -0.032 0.000 0.759 309 L CB -0.375 41.666 42.059 -0.029 0.000 0.903 309 L HN 0.325 nan 8.230 nan 0.000 0.435 310 S N -1.751 113.914 115.700 -0.059 0.000 2.515 310 S HA 0.209 4.808 4.470 0.215 0.000 0.231 310 S C 1.529 176.090 174.600 -0.064 0.000 0.987 310 S CA 0.528 58.690 58.200 -0.064 0.000 0.936 310 S CB 0.031 63.180 63.200 -0.086 0.000 0.766 310 S HN 0.616 nan 8.310 nan 0.000 0.528 311 G N 0.543 109.305 108.800 -0.064 0.000 2.613 311 G HA2 -0.098 3.991 3.960 0.215 0.000 0.199 311 G HA3 -0.098 3.991 3.960 0.215 0.000 0.199 311 G C 0.080 174.940 174.900 -0.065 0.000 0.991 311 G CA -0.725 44.344 45.100 -0.051 0.000 0.756 311 G HN 0.427 nan 8.290 nan 0.000 0.515 312 R N 0.859 121.296 120.500 -0.104 0.000 2.734 312 R HA 0.472 4.941 4.340 0.215 0.000 0.266 312 R C -0.345 175.921 176.300 -0.057 0.000 1.044 312 R CA 0.763 56.789 56.100 -0.122 0.000 1.128 312 R CB 0.345 30.531 30.300 -0.190 0.000 1.010 312 R HN 0.138 nan 8.270 nan 0.000 0.461 313 T N 1.688 116.220 114.554 -0.037 0.000 2.797 313 T HA 0.272 4.751 4.350 0.215 0.000 0.279 313 T C -1.297 173.465 174.700 0.102 0.000 0.991 313 T CA -0.462 61.660 62.100 0.037 0.000 0.979 313 T CB 0.920 69.808 68.868 0.033 0.000 0.943 313 T HN 0.411 nan 8.240 nan 0.000 0.444 314 W N 5.337 126.599 121.300 -0.064 0.000 2.683 314 W HA 0.602 5.235 4.660 -0.045 0.000 0.329 314 W C -0.820 175.663 176.519 -0.060 0.000 1.037 314 W CA -1.550 55.751 57.345 -0.073 0.000 1.232 314 W CB 0.980 30.398 29.460 -0.071 0.000 1.390 314 W HN 0.715 nan 8.180 nan 0.000 0.465 315 K N 3.795 124.260 120.400 0.109 0.000 2.522 315 K HA 0.926 5.375 4.320 0.215 0.000 0.275 315 K C -0.727 175.799 176.600 -0.122 0.000 1.006 315 K CA -0.987 55.262 56.287 -0.062 0.000 0.890 315 K CB 1.751 34.246 32.500 -0.008 0.000 1.475 315 K HN 0.541 nan 8.250 nan 0.000 0.441 316 G N -0.529 108.181 108.800 -0.149 0.000 2.730 316 G HA2 0.817 4.906 3.960 0.215 0.000 0.289 316 G HA3 0.817 4.906 3.960 0.215 0.000 0.289 316 G C -1.670 173.164 174.900 -0.109 0.000 1.341 316 G CA -0.680 44.339 45.100 -0.135 0.000 0.932 316 G HN 0.804 nan 8.290 nan 0.000 0.481 317 A N -0.383 122.380 122.820 -0.095 0.000 2.605 317 A HA 0.657 5.106 4.320 0.215 0.000 0.294 317 A C -1.483 176.050 177.584 -0.084 0.000 1.062 317 A CA -0.529 51.451 52.037 -0.095 0.000 0.682 317 A CB 1.323 20.285 19.000 -0.062 0.000 1.278 317 A HN 0.608 nan 8.150 nan 0.000 0.410 318 I N 1.326 121.842 120.570 -0.090 0.000 2.392 318 I HA 0.408 4.708 4.170 0.215 0.000 0.295 318 I C 0.523 176.744 176.117 0.175 0.000 0.985 318 I CA -0.174 61.123 61.300 -0.005 0.000 1.221 318 I CB 0.706 38.650 38.000 -0.093 0.000 1.366 318 I HN 0.925 nan 8.210 nan 0.000 0.467 319 F N 5.827 125.799 119.950 0.036 0.000 3.067 319 F HA -0.249 4.406 4.527 0.213 0.000 0.279 319 F C 1.250 177.130 175.800 0.133 0.000 0.945 319 F CA 1.007 59.072 58.000 0.109 0.000 0.948 319 F CB -1.120 37.967 39.000 0.145 0.000 0.898 319 F HN 0.895 nan 8.300 nan 0.000 0.746 320 G N -0.110 108.667 108.800 -0.038 0.000 2.166 320 G HA2 0.059 4.148 3.960 0.215 0.000 0.260 320 G HA3 0.059 4.148 3.960 0.215 0.000 0.260 320 G C 2.263 176.935 174.900 -0.381 0.000 0.986 320 G CA 1.162 46.127 45.100 -0.226 0.000 0.683 320 G HN 2.340 nan 8.290 nan 0.000 0.527 321 G N -1.902 106.800 108.800 -0.163 0.000 2.184 321 G HA2 -0.229 3.861 3.960 0.215 0.000 0.264 321 G HA3 -0.229 3.861 3.960 0.215 0.000 0.264 321 G C 0.400 175.236 174.900 -0.107 0.000 0.975 321 G CA 0.531 45.540 45.100 -0.151 0.000 0.642 321 G HN 1.221 nan 8.290 nan 0.000 0.536 322 F N 1.860 121.825 119.950 0.024 0.000 2.495 322 F HA 0.387 5.048 4.527 0.225 0.000 0.365 322 F C 1.342 177.273 175.800 0.219 0.000 1.090 322 F CA -0.075 57.968 58.000 0.073 0.000 1.235 322 F CB 0.696 39.663 39.000 -0.055 0.000 1.119 322 F HN -0.067 nan 8.300 nan 0.000 0.562 323 K N 2.424 123.047 120.400 0.372 0.000 2.402 323 K HA 0.036 4.485 4.320 0.215 0.000 0.285 323 K C 1.197 177.980 176.600 0.305 0.000 1.054 323 K CA 0.186 56.638 56.287 0.275 0.000 1.001 323 K CB 0.594 33.208 32.500 0.190 0.000 0.946 323 K HN 0.800 nan 8.250 nan 0.000 0.473 324 S N 3.477 119.343 115.700 0.276 0.000 2.345 324 S HA -0.220 4.379 4.470 0.215 0.000 0.220 324 S C 1.905 176.603 174.600 0.162 0.000 1.031 324 S CA 0.973 59.334 58.200 0.267 0.000 0.996 324 S CB -0.077 63.135 63.200 0.020 0.000 0.882 324 S HN 0.645 nan 8.310 nan 0.000 0.445 325 K N 0.949 121.403 120.400 0.091 0.000 2.155 325 K HA -0.070 4.380 4.320 0.215 0.000 0.203 325 K C 1.433 178.074 176.600 0.068 0.000 1.052 325 K CA 1.405 57.727 56.287 0.059 0.000 0.948 325 K CB -0.166 32.352 32.500 0.030 0.000 0.728 325 K HN 0.300 nan 8.250 nan 0.000 0.448 326 D N -0.305 120.147 120.400 0.087 0.000 2.123 326 D HA -0.068 4.701 4.640 0.215 0.000 0.200 326 D C 1.755 178.102 176.300 0.080 0.000 0.976 326 D CA 1.116 55.165 54.000 0.082 0.000 0.831 326 D CB 0.071 40.930 40.800 0.099 0.000 0.974 326 D HN 0.100 nan 8.370 nan 0.000 0.469 327 S N -0.249 115.510 115.700 0.098 0.000 2.421 327 S HA -0.014 4.586 4.470 0.215 0.000 0.224 327 S C 2.314 176.887 174.600 -0.046 0.000 1.035 327 S CA 0.032 58.239 58.200 0.013 0.000 0.953 327 S CB 0.095 63.274 63.200 -0.035 0.000 0.810 327 S HN 0.033 nan 8.310 nan 0.000 0.497 328 V N 3.180 123.117 119.914 0.038 0.000 2.287 328 V HA -0.125 4.124 4.120 0.215 0.000 0.248 328 V C -0.831 175.282 176.094 0.032 0.000 1.053 328 V CA 1.889 64.219 62.300 0.050 0.000 1.027 328 V CB -1.623 30.267 31.823 0.113 0.000 0.646 328 V HN 0.333 nan 8.190 nan 0.000 0.447 329 P HA -0.120 nan 4.420 nan 0.000 0.218 329 P C 1.554 178.874 177.300 0.033 0.000 1.149 329 P CA 1.333 64.452 63.100 0.032 0.000 0.817 329 P CB -0.046 31.672 31.700 0.030 0.000 0.785 330 K N -0.572 119.845 120.400 0.029 0.000 2.057 330 K HA -0.033 4.416 4.320 0.215 0.000 0.206 330 K C 2.062 178.696 176.600 0.057 0.000 1.050 330 K CA 1.068 57.377 56.287 0.038 0.000 0.935 330 K CB -0.695 31.829 32.500 0.039 0.000 0.715 330 K HN 0.168 nan 8.250 nan 0.000 0.439 331 L N 0.694 121.937 121.223 0.034 0.000 2.046 331 L HA -0.180 4.289 4.340 0.215 0.000 0.208 331 L C 2.350 179.345 176.870 0.209 0.000 1.077 331 L CA 0.838 55.755 54.840 0.127 0.000 0.747 331 L CB -0.454 41.599 42.059 -0.010 0.000 0.896 331 L HN -0.033 nan 8.230 nan 0.000 0.432 332 V N -0.016 119.967 119.914 0.114 0.000 2.358 332 V HA -0.271 3.978 4.120 0.215 0.000 0.246 332 V C 2.736 178.878 176.094 0.080 0.000 1.047 332 V CA 1.748 64.111 62.300 0.105 0.000 1.035 332 V CB -0.812 31.048 31.823 0.062 0.000 0.658 332 V HN 0.477 nan 8.190 nan 0.000 0.452 333 A N -0.137 122.711 122.820 0.047 0.000 1.902 333 A HA -0.247 4.202 4.320 0.215 0.000 0.217 333 A C 1.977 179.540 177.584 -0.034 0.000 1.181 333 A CA 2.025 54.066 52.037 0.007 0.000 0.623 333 A CB -0.598 18.409 19.000 0.012 0.000 0.818 333 A HN 0.528 nan 8.150 nan 0.000 0.443 334 D N -1.129 119.272 120.400 0.001 0.000 2.117 334 D HA -0.123 4.646 4.640 0.215 0.000 0.197 334 D C 1.566 177.658 176.300 -0.347 0.000 0.987 334 D CA 1.137 55.104 54.000 -0.055 0.000 0.829 334 D CB -0.438 40.456 40.800 0.157 0.000 0.961 334 D HN 0.449 nan 8.370 nan 0.000 0.460 335 F N 1.236 120.786 119.950 -0.667 0.000 2.134 335 F HA -0.186 4.470 4.527 0.215 0.000 0.299 335 F C 2.107 177.619 175.800 -0.481 0.000 1.097 335 F CA 1.210 58.640 58.000 -0.949 0.000 1.264 335 F CB -0.200 38.373 39.000 -0.711 0.000 1.001 335 F HN -0.163 nan 8.300 nan 0.000 0.479 336 M N 0.176 119.548 119.600 -0.380 0.000 2.279 336 M HA -0.054 4.555 4.480 0.215 0.000 0.264 336 M C 2.085 178.177 176.300 -0.346 0.000 1.062 336 M CA 1.395 56.476 55.300 -0.366 0.000 1.099 336 M CB -1.910 30.605 32.600 -0.141 0.000 1.394 336 M HN 0.310 nan 8.290 nan 0.000 0.426 337 A N 0.039 122.684 122.820 -0.292 0.000 2.302 337 A HA 0.098 4.547 4.320 0.215 0.000 0.219 337 A C 0.794 178.225 177.584 -0.257 0.000 1.243 337 A CA -0.039 51.867 52.037 -0.220 0.000 0.856 337 A CB -0.542 18.378 19.000 -0.132 0.000 0.893 337 A HN 0.554 nan 8.150 nan 0.000 0.491 338 K N -0.782 119.376 120.400 -0.404 0.000 3.071 338 K HA -0.222 4.227 4.320 0.215 0.000 0.265 338 K C 0.676 177.116 176.600 -0.266 0.000 1.060 338 K CA 1.217 57.272 56.287 -0.387 0.000 0.767 338 K CB -1.307 31.034 32.500 -0.266 0.000 1.241 338 K HN 0.622 nan 8.250 nan 0.000 0.486 339 K N -0.084 120.147 120.400 -0.282 0.000 2.296 339 K HA -0.024 4.425 4.320 0.215 0.000 0.200 339 K C 0.694 177.334 176.600 0.067 0.000 1.048 339 K CA 1.238 57.480 56.287 -0.075 0.000 0.966 339 K CB -0.009 32.506 32.500 0.026 0.000 0.754 339 K HN 0.380 nan 8.250 nan 0.000 0.466 340 F N -1.868 118.056 119.950 -0.043 0.000 2.711 340 F HA 0.678 5.337 4.527 0.219 0.000 0.313 340 F C -1.403 174.389 175.800 -0.014 0.000 1.141 340 F CA -1.823 56.160 58.000 -0.030 0.000 0.941 340 F CB 0.847 39.775 39.000 -0.120 0.000 1.349 340 F HN -0.295 nan 8.300 nan 0.000 0.464 341 A N 1.104 124.080 122.820 0.261 0.000 2.340 341 A HA 0.809 5.259 4.320 0.215 0.000 0.331 341 A C -0.515 177.189 177.584 0.200 0.000 1.140 341 A CA -0.727 51.429 52.037 0.198 0.000 0.801 341 A CB 1.260 20.337 19.000 0.128 0.000 1.234 341 A HN 0.973 nan 8.150 nan 0.000 0.469 342 L N 0.020 121.336 121.223 0.154 0.000 2.717 342 L HA 0.126 4.595 4.340 0.215 0.000 0.239 342 L C 0.983 177.866 176.870 0.021 0.000 1.086 342 L CA 0.087 54.914 54.840 -0.022 0.000 0.897 342 L CB -0.020 41.862 42.059 -0.295 0.000 1.214 342 L HN 0.636 nan 8.230 nan 0.000 0.508 343 D N 1.179 121.616 120.400 0.062 0.000 2.182 343 D HA -0.138 4.631 4.640 0.215 0.000 0.201 343 D C -0.695 175.628 176.300 0.038 0.000 0.986 343 D CA 1.356 55.381 54.000 0.042 0.000 0.847 343 D CB -1.134 39.693 40.800 0.045 0.000 0.942 343 D HN 0.239 nan 8.370 nan 0.000 0.467 344 P HA -0.050 nan 4.420 nan 0.000 0.222 344 P C 1.401 178.734 177.300 0.055 0.000 1.147 344 P CA 0.710 63.844 63.100 0.056 0.000 0.790 344 P CB 0.007 31.753 31.700 0.077 0.000 0.780 345 L N -1.849 119.410 121.223 0.060 0.000 2.341 345 L HA 0.071 4.540 4.340 0.215 0.000 0.214 345 L C 1.064 177.958 176.870 0.041 0.000 1.115 345 L CA 0.267 55.144 54.840 0.061 0.000 0.820 345 L CB -0.306 41.800 42.059 0.079 0.000 0.944 345 L HN -0.093 nan 8.230 nan 0.000 0.452 346 I N 0.609 121.193 120.570 0.023 0.000 2.291 346 I HA 0.024 4.323 4.170 0.215 0.000 0.292 346 I C 1.240 177.352 176.117 -0.009 0.000 1.064 346 I CA -0.050 61.258 61.300 0.012 0.000 1.269 346 I CB 1.338 39.337 38.000 -0.000 0.000 1.418 346 I HN 0.083 nan 8.210 nan 0.000 0.485 347 T N 0.551 115.108 114.554 0.004 0.000 3.014 347 T HA 0.211 4.690 4.350 0.215 0.000 0.250 347 T C 0.326 174.795 174.700 -0.385 0.000 1.060 347 T CA 0.253 62.280 62.100 -0.123 0.000 1.040 347 T CB 0.000 68.862 68.868 -0.010 0.000 0.971 347 T HN 0.533 nan 8.240 nan 0.000 0.497 348 H N -0.617 118.439 119.070 -0.023 0.000 3.038 348 H HA 0.661 5.346 4.556 0.215 0.000 0.362 348 H C -1.695 173.611 175.328 -0.036 0.000 1.167 348 H CA -0.775 55.255 56.048 -0.030 0.000 1.197 348 H CB 2.226 31.965 29.762 -0.038 0.000 1.840 348 H HN 0.030 nan 8.280 nan 0.000 0.540 349 V N 4.347 124.306 119.914 0.074 0.000 2.443 349 V HA 0.413 4.662 4.120 0.215 0.000 0.293 349 V C -0.654 175.447 176.094 0.012 0.000 1.021 349 V CA -0.530 61.785 62.300 0.025 0.000 0.848 349 V CB 1.321 33.147 31.823 0.005 0.000 0.998 349 V HN 0.494 nan 8.190 nan 0.000 0.424 350 L N 6.258 127.471 121.223 -0.018 0.000 2.354 350 L HA 0.654 5.123 4.340 0.215 0.000 0.264 350 L C -2.433 174.395 176.870 -0.069 0.000 1.008 350 L CA -2.139 52.676 54.840 -0.042 0.000 0.819 350 L CB 3.089 45.108 42.059 -0.067 0.000 1.339 350 L HN 0.369 nan 8.230 nan 0.000 0.420 351 P HA -0.043 nan 4.420 nan 0.000 0.269 351 P C 0.544 177.767 177.300 -0.128 0.000 1.215 351 P CA -0.168 62.885 63.100 -0.079 0.000 0.780 351 P CB 0.599 32.269 31.700 -0.049 0.000 0.898 352 F N 2.643 122.377 119.950 -0.359 0.000 2.154 352 F HA -0.232 4.423 4.527 0.215 0.000 0.301 352 F C 1.671 177.302 175.800 -0.282 0.000 1.087 352 F CA 1.915 59.625 58.000 -0.483 0.000 1.274 352 F CB -0.658 37.852 39.000 -0.815 0.000 1.009 352 F HN 0.277 nan 8.300 nan 0.000 0.485 353 E N 0.235 120.225 120.200 -0.350 0.000 2.333 353 E HA -0.150 4.329 4.350 0.215 0.000 0.198 353 E C 1.237 177.646 176.600 -0.319 0.000 1.007 353 E CA 1.068 57.255 56.400 -0.355 0.000 0.845 353 E CB -0.269 29.351 29.700 -0.133 0.000 0.766 353 E HN 0.407 nan 8.360 nan 0.000 0.507 354 K N 0.364 120.603 120.400 -0.269 0.000 2.577 354 K HA 0.193 4.642 4.320 0.215 0.000 0.210 354 K C 1.279 177.744 176.600 -0.226 0.000 1.048 354 K CA -0.155 56.014 56.287 -0.197 0.000 1.188 354 K CB 0.119 32.543 32.500 -0.127 0.000 0.910 354 K HN 0.163 nan 8.250 nan 0.000 0.483 355 I N 1.071 121.423 120.570 -0.364 0.000 2.194 355 I HA -0.385 3.914 4.170 0.215 0.000 0.246 355 I C 1.529 177.598 176.117 -0.079 0.000 1.093 355 I CA 1.553 62.644 61.300 -0.348 0.000 1.355 355 I CB 0.122 37.706 38.000 -0.693 0.000 1.046 355 I HN 0.339 nan 8.210 nan 0.000 0.413 356 N N 0.753 119.417 118.700 -0.060 0.000 2.166 356 N HA -0.207 4.662 4.740 0.215 0.000 0.186 356 N C 1.706 177.259 175.510 0.071 0.000 1.019 356 N CA 1.516 54.607 53.050 0.068 0.000 0.856 356 N CB -0.255 38.248 38.487 0.026 0.000 0.993 356 N HN 0.465 nan 8.380 nan 0.000 0.426 357 E N 0.196 120.390 120.200 -0.010 0.000 2.085 357 E HA -0.080 4.399 4.350 0.215 0.000 0.194 357 E C 2.043 178.614 176.600 -0.049 0.000 0.994 357 E CA 1.196 57.577 56.400 -0.031 0.000 0.801 357 E CB -0.583 29.081 29.700 -0.060 0.000 0.743 357 E HN 0.399 nan 8.360 nan 0.000 0.453 358 G N -0.284 108.477 108.800 -0.065 0.000 2.418 358 G HA2 -0.250 3.839 3.960 0.215 0.000 0.217 358 G HA3 -0.250 3.839 3.960 0.215 0.000 0.217 358 G C 1.251 176.064 174.900 -0.145 0.000 1.158 358 G CA 0.503 45.520 45.100 -0.139 0.000 0.771 358 G HN 0.167 nan 8.290 nan 0.000 0.545 359 F N 1.408 121.314 119.950 -0.073 0.000 2.186 359 F HA 0.018 4.674 4.527 0.215 0.000 0.299 359 F C 2.440 178.233 175.800 -0.011 0.000 1.090 359 F CA 1.336 59.334 58.000 -0.003 0.000 1.307 359 F CB 0.004 39.058 39.000 0.089 0.000 1.019 359 F HN 0.059 nan 8.300 nan 0.000 0.489 360 D N 0.230 120.704 120.400 0.124 0.000 2.144 360 D HA -0.149 4.621 4.640 0.215 0.000 0.199 360 D C 2.400 178.691 176.300 -0.016 0.000 0.984 360 D CA 1.144 55.173 54.000 0.048 0.000 0.834 360 D CB -0.497 40.316 40.800 0.021 0.000 0.955 360 D HN 0.247 nan 8.370 nan 0.000 0.465 361 L N 0.031 121.203 121.223 -0.085 0.000 2.056 361 L HA -0.147 4.322 4.340 0.215 0.000 0.207 361 L C 2.387 179.193 176.870 -0.106 0.000 1.078 361 L CA 0.442 55.189 54.840 -0.154 0.000 0.749 361 L CB -0.321 41.532 42.059 -0.344 0.000 0.901 361 L HN 0.059 nan 8.230 nan 0.000 0.433 362 L N -0.028 121.134 121.223 -0.102 0.000 2.027 362 L HA -0.162 4.307 4.340 0.215 0.000 0.206 362 L C 2.720 179.588 176.870 -0.005 0.000 1.074 362 L CA 1.687 56.487 54.840 -0.067 0.000 0.745 362 L CB -0.407 41.581 42.059 -0.118 0.000 0.898 362 L HN 0.064 nan 8.230 nan 0.000 0.433 363 R N -0.666 119.852 120.500 0.031 0.000 2.120 363 R HA -0.102 4.367 4.340 0.215 0.000 0.234 363 R C 2.267 178.587 176.300 0.034 0.000 1.123 363 R CA 1.372 57.505 56.100 0.056 0.000 0.975 363 R CB -0.570 29.780 30.300 0.083 0.000 0.866 363 R HN 0.628 nan 8.270 nan 0.000 0.446 364 S N -0.949 114.759 115.700 0.014 0.000 2.522 364 S HA 0.083 4.682 4.470 0.215 0.000 0.227 364 S C 1.488 176.092 174.600 0.006 0.000 0.986 364 S CA 0.518 58.722 58.200 0.008 0.000 0.929 364 S CB 0.521 63.718 63.200 -0.004 0.000 0.769 364 S HN 0.520 nan 8.310 nan 0.000 0.529 365 G N 0.864 109.668 108.800 0.006 0.000 2.175 365 G HA2 -0.243 3.846 3.960 0.215 0.000 0.244 365 G HA3 -0.243 3.846 3.960 0.215 0.000 0.244 365 G C 0.544 175.450 174.900 0.010 0.000 0.982 365 G CA 0.333 45.439 45.100 0.009 0.000 0.641 365 G HN 0.558 nan 8.290 nan 0.000 0.527 366 E N 0.154 120.357 120.200 0.005 0.000 2.318 366 E HA 0.182 4.661 4.350 0.215 0.000 0.193 366 E C 1.464 178.117 176.600 0.089 0.000 0.998 366 E CA 0.809 57.227 56.400 0.030 0.000 0.859 366 E CB 0.224 29.928 29.700 0.008 0.000 0.812 366 E HN 0.663 nan 8.360 nan 0.000 0.492 367 S N -0.514 115.209 115.700 0.038 0.000 2.664 367 S HA 0.382 4.981 4.470 0.215 0.000 0.304 367 S C 0.599 175.240 174.600 0.069 0.000 1.099 367 S CA -0.899 57.363 58.200 0.103 0.000 1.003 367 S CB 1.580 64.761 63.200 -0.030 0.000 1.092 367 S HN -0.125 nan 8.310 nan 0.000 0.525 368 I N 0.004 120.629 120.570 0.091 0.000 4.518 368 I HA 0.358 4.657 4.170 0.215 0.000 0.231 368 I C 0.609 176.749 176.117 0.038 0.000 1.003 368 I CA 0.402 61.737 61.300 0.058 0.000 1.610 368 I CB -0.624 37.413 38.000 0.062 0.000 1.481 368 I HN 0.514 nan 8.210 nan 0.000 0.462 369 R N 1.258 121.787 120.500 0.047 0.000 2.387 369 R HA 0.442 4.911 4.340 0.215 0.000 0.314 369 R C -0.907 175.416 176.300 0.039 0.000 0.958 369 R CA -0.310 55.803 56.100 0.021 0.000 0.846 369 R CB 1.285 31.597 30.300 0.021 0.000 1.147 369 R HN 0.204 nan 8.270 nan 0.000 0.447 370 T N 4.252 118.800 114.554 -0.010 0.000 2.767 370 T HA 0.428 4.907 4.350 0.215 0.000 0.288 370 T C 0.417 175.101 174.700 -0.028 0.000 0.963 370 T CA -0.452 61.644 62.100 -0.008 0.000 1.019 370 T CB 0.747 69.559 68.868 -0.093 0.000 0.923 370 T HN 0.185 nan 8.240 nan 0.000 0.468 371 I N 4.461 125.028 120.570 -0.005 0.000 2.331 371 I HA 0.346 4.645 4.170 0.215 0.000 0.292 371 I C 0.127 176.226 176.117 -0.030 0.000 0.998 371 I CA -0.814 60.481 61.300 -0.009 0.000 1.267 371 I CB 0.920 38.920 38.000 -0.000 0.000 1.386 371 I HN 0.473 nan 8.210 nan 0.000 0.476 372 L N 6.089 127.287 121.223 -0.042 0.000 2.289 372 L HA 0.469 4.938 4.340 0.215 0.000 0.285 372 L C 0.472 177.251 176.870 -0.152 0.000 1.049 372 L CA -0.462 54.313 54.840 -0.109 0.000 0.804 372 L CB 1.516 43.503 42.059 -0.121 0.000 1.195 372 L HN 0.662 nan 8.230 nan 0.000 0.428 373 T N -1.081 113.367 114.554 -0.176 0.000 2.856 373 T HA 0.634 5.113 4.350 0.215 0.000 0.283 373 T C -0.329 174.231 174.700 -0.233 0.000 1.008 373 T CA -0.611 61.415 62.100 -0.123 0.000 0.997 373 T CB 1.355 70.207 68.868 -0.027 0.000 0.992 373 T HN 0.107 nan 8.240 nan 0.000 0.454 374 F N 0.000 119.942 119.950 -0.013 0.000 2.286 374 F HA 0.000 4.656 4.527 0.215 0.000 0.279 374 F CA 0.000 57.972 58.000 -0.046 0.000 1.383 374 F CB 0.000 38.894 39.000 -0.177 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574