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 1axg_1_D DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGAGLSVIMG 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 0.000 174.582 174.600 -0.031 0.000 1.055 1 S CA 0.000 58.191 58.200 -0.016 0.000 1.107 1 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 2 T N 1.093 115.624 114.554 -0.038 0.000 2.857 2 T HA 0.336 4.686 4.350 0.001 0.000 0.266 2 T C 0.944 175.603 174.700 -0.068 0.000 1.048 2 T CA 0.887 62.942 62.100 -0.074 0.000 1.139 2 T CB -0.785 68.020 68.868 -0.104 0.000 0.874 2 T HN 0.951 nan 8.240 nan 0.000 0.455 3 A N 1.136 123.932 122.820 -0.041 0.000 2.567 3 A HA 0.461 4.782 4.320 0.001 0.000 0.240 3 A C 1.862 179.422 177.584 -0.040 0.000 1.053 3 A CA 0.448 52.464 52.037 -0.035 0.000 0.755 3 A CB -1.186 17.801 19.000 -0.021 0.000 0.978 3 A HN 1.506 nan 8.150 nan 0.000 0.507 4 G N 1.834 110.609 108.800 -0.042 0.000 2.347 4 G HA2 -0.288 3.672 3.960 0.001 0.000 0.247 4 G HA3 -0.288 3.672 3.960 0.001 0.000 0.247 4 G C 0.574 175.445 174.900 -0.048 0.000 1.037 4 G CA 1.020 46.095 45.100 -0.041 0.000 0.622 4 G HN 0.890 nan 8.290 nan 0.000 0.521 5 K N 0.232 120.598 120.400 -0.057 0.000 2.107 5 K HA 0.575 4.896 4.320 0.001 0.000 0.251 5 K C 0.426 176.975 176.600 -0.086 0.000 1.012 5 K CA -0.489 55.760 56.287 -0.064 0.000 0.920 5 K CB 1.559 34.020 32.500 -0.066 0.000 1.033 5 K HN 0.050 nan 8.250 nan 0.000 0.478 6 V N 3.369 123.236 119.914 -0.078 0.000 2.546 6 V HA 0.230 4.350 4.120 0.001 0.000 0.284 6 V C 0.161 176.186 176.094 -0.115 0.000 1.050 6 V CA -0.386 61.861 62.300 -0.088 0.000 0.981 6 V CB 0.939 32.728 31.823 -0.056 0.000 0.990 6 V HN 0.539 nan 8.190 nan 0.000 0.474 7 I N 4.737 125.211 120.570 -0.160 0.000 2.355 7 I HA 0.360 4.530 4.170 0.001 0.000 0.288 7 I C 0.190 176.240 176.117 -0.111 0.000 0.999 7 I CA -0.563 60.607 61.300 -0.216 0.000 1.163 7 I CB 1.254 38.947 38.000 -0.512 0.000 1.316 7 I HN 0.525 nan 8.210 nan 0.000 0.454 8 K N 6.098 126.466 120.400 -0.053 0.000 2.297 8 K HA 0.483 4.803 4.320 0.001 0.000 0.286 8 K C -0.544 176.089 176.600 0.055 0.000 1.053 8 K CA -0.246 56.053 56.287 0.020 0.000 0.940 8 K CB 0.910 33.427 32.500 0.029 0.000 1.019 8 K HN 0.786 nan 8.250 nan 0.000 0.475 9 C N 0.094 119.466 119.300 0.120 0.000 3.320 9 C HA 0.487 4.948 4.460 0.001 0.000 0.335 9 C C -1.170 173.947 174.990 0.212 0.000 1.430 9 C CA -1.421 57.709 59.018 0.187 0.000 1.271 9 C CB 0.916 28.825 27.740 0.282 0.000 1.609 9 C HN 0.700 nan 8.230 nan 0.000 0.457 10 K N 0.888 121.443 120.400 0.259 0.000 2.118 10 K HA 0.777 5.097 4.320 0.001 0.000 0.267 10 K C -0.261 176.571 176.600 0.387 0.000 0.991 10 K CA 0.128 56.603 56.287 0.314 0.000 0.916 10 K CB 1.748 34.464 32.500 0.359 0.000 1.041 10 K HN 1.111 nan 8.250 nan 0.000 0.455 11 A N 0.732 123.779 122.820 0.378 0.000 2.594 11 A HA 0.625 4.945 4.320 0.001 0.000 0.295 11 A C -1.457 176.347 177.584 0.367 0.000 1.071 11 A CA -0.815 51.443 52.037 0.369 0.000 0.685 11 A CB 1.643 20.709 19.000 0.110 0.000 1.285 11 A HN 0.667 nan 8.150 nan 0.000 0.405 12 A N 1.549 124.635 122.820 0.442 0.000 2.666 12 A HA 0.546 4.866 4.320 0.001 0.000 0.312 12 A C -0.039 177.668 177.584 0.204 0.000 1.471 12 A CA -0.164 52.017 52.037 0.240 0.000 1.134 12 A CB -0.871 18.148 19.000 0.031 0.000 1.129 12 A HN 1.118 nan 8.150 nan 0.000 0.539 13 V N 2.773 122.712 119.914 0.042 0.000 2.607 13 V HA 0.290 4.410 4.120 0.001 0.000 0.289 13 V C -0.012 175.935 176.094 -0.244 0.000 1.053 13 V CA -0.394 61.762 62.300 -0.240 0.000 0.996 13 V CB 1.410 32.866 31.823 -0.611 0.000 0.995 13 V HN 0.718 nan 8.190 nan 0.000 0.476 14 L N 4.034 125.045 121.223 -0.354 0.000 2.353 14 L HA 0.452 4.792 4.340 0.001 0.000 0.270 14 L C -0.150 176.540 176.870 -0.301 0.000 1.003 14 L CA 0.109 54.736 54.840 -0.355 0.000 0.862 14 L CB 1.028 42.841 42.059 -0.410 0.000 1.221 14 L HN 0.723 nan 8.230 nan 0.000 0.430 15 W N 1.715 122.958 121.300 -0.095 0.000 2.441 15 W HA 0.143 4.803 4.660 0.000 0.000 0.302 15 W C 0.818 177.299 176.519 -0.063 0.000 1.191 15 W CA 0.216 57.531 57.345 -0.051 0.000 1.327 15 W CB 0.170 29.608 29.460 -0.038 0.000 1.128 15 W HN 0.382 nan 8.180 nan 0.000 0.522 16 E N -0.007 120.270 120.200 0.129 0.000 2.281 16 E HA 0.238 4.589 4.350 0.001 0.000 0.257 16 E C -0.896 175.670 176.600 -0.056 0.000 0.971 16 E CA -0.853 55.568 56.400 0.035 0.000 0.839 16 E CB 1.734 31.451 29.700 0.027 0.000 1.238 16 E HN -0.161 nan 8.360 nan 0.000 0.412 17 E N 0.766 120.936 120.200 -0.049 0.000 2.242 17 E HA 0.115 4.466 4.350 0.001 0.000 0.275 17 E C -0.809 175.748 176.600 -0.072 0.000 1.002 17 E CA -0.259 56.098 56.400 -0.072 0.000 0.841 17 E CB 0.506 30.183 29.700 -0.038 0.000 1.109 17 E HN 0.417 nan 8.360 nan 0.000 0.394 18 K N 1.294 121.642 120.400 -0.087 0.000 3.129 18 K HA -0.153 4.167 4.320 0.001 0.000 0.273 18 K C -0.675 175.874 176.600 -0.085 0.000 1.123 18 K CA 0.721 56.968 56.287 -0.068 0.000 0.800 18 K CB -0.680 31.801 32.500 -0.032 0.000 1.238 18 K HN 0.378 nan 8.250 nan 0.000 0.492 19 K N -0.260 120.056 120.400 -0.140 0.000 2.400 19 K HA 0.516 4.836 4.320 0.001 0.000 0.246 19 K C -2.571 173.894 176.600 -0.225 0.000 0.995 19 K CA -2.150 54.057 56.287 -0.134 0.000 0.840 19 K CB 1.334 33.777 32.500 -0.095 0.000 1.293 19 K HN -0.239 nan 8.250 nan 0.000 0.445 20 P HA 0.245 nan 4.420 nan 0.000 0.274 20 P C -0.429 176.724 177.300 -0.245 0.000 1.246 20 P CA -0.294 62.704 63.100 -0.171 0.000 0.795 20 P CB 0.302 31.965 31.700 -0.061 0.000 1.006 21 F N -0.338 119.493 119.950 -0.199 0.000 2.410 21 F HA 0.304 4.832 4.527 0.001 0.000 0.334 21 F C 1.302 177.039 175.800 -0.104 0.000 1.134 21 F CA 0.698 58.582 58.000 -0.194 0.000 1.227 21 F CB 0.561 39.368 39.000 -0.320 0.000 1.194 21 F HN 0.080 nan 8.300 nan 0.000 0.571 22 S N 3.271 119.059 115.700 0.147 0.000 2.659 22 S HA 0.482 4.953 4.470 0.001 0.000 0.312 22 S C -0.764 173.908 174.600 0.120 0.000 1.114 22 S CA -0.786 57.499 58.200 0.140 0.000 1.063 22 S CB 0.087 63.450 63.200 0.273 0.000 0.996 22 S HN 0.340 nan 8.310 nan 0.000 0.478 23 I N 5.218 125.810 120.570 0.036 0.000 2.494 23 I HA 0.268 4.438 4.170 0.001 0.000 0.289 23 I C 0.580 176.762 176.117 0.108 0.000 1.106 23 I CA 0.269 61.580 61.300 0.018 0.000 1.369 23 I CB -0.208 37.721 38.000 -0.118 0.000 1.410 23 I HN 0.598 nan 8.210 nan 0.000 0.523 24 E N 5.194 125.491 120.200 0.162 0.000 2.244 24 E HA 0.298 4.649 4.350 0.001 0.000 0.266 24 E C -0.465 176.242 176.600 0.179 0.000 0.914 24 E CA -0.759 55.755 56.400 0.190 0.000 0.794 24 E CB 2.319 32.172 29.700 0.256 0.000 1.210 24 E HN 0.426 nan 8.360 nan 0.000 0.414 25 E N 2.096 122.394 120.200 0.164 0.000 2.105 25 E HA 0.257 4.608 4.350 0.001 0.000 0.285 25 E C -0.252 176.441 176.600 0.156 0.000 1.055 25 E CA -0.389 56.102 56.400 0.152 0.000 0.843 25 E CB 0.703 30.476 29.700 0.121 0.000 1.067 25 E HN 0.332 nan 8.360 nan 0.000 0.398 26 V N 1.302 121.316 119.914 0.167 0.000 3.267 26 V HA 0.604 4.725 4.120 0.001 0.000 0.317 26 V C -0.529 175.657 176.094 0.155 0.000 1.131 26 V CA -0.796 61.610 62.300 0.176 0.000 1.031 26 V CB 1.743 33.697 31.823 0.218 0.000 1.159 26 V HN 0.602 nan 8.190 nan 0.000 0.454 27 E N 0.339 120.624 120.200 0.142 0.000 2.216 27 E HA 0.607 4.957 4.350 0.001 0.000 0.260 27 E C -1.456 175.163 176.600 0.031 0.000 0.880 27 E CA -0.577 55.865 56.400 0.070 0.000 0.765 27 E CB 2.164 31.889 29.700 0.043 0.000 1.174 27 E HN 0.611 nan 8.360 nan 0.000 0.417 28 V N 2.669 122.564 119.914 -0.032 0.000 2.333 28 V HA 0.477 4.597 4.120 0.001 0.000 0.274 28 V C 0.416 176.406 176.094 -0.173 0.000 1.028 28 V CA -0.845 61.342 62.300 -0.188 0.000 0.851 28 V CB 0.939 32.673 31.823 -0.147 0.000 1.000 28 V HN 0.814 nan 8.190 nan 0.000 0.456 29 A N 8.701 131.414 122.820 -0.178 0.000 2.425 29 A HA 0.543 4.864 4.320 0.001 0.000 0.242 29 A C -1.822 175.691 177.584 -0.118 0.000 1.077 29 A CA -0.937 51.028 52.037 -0.121 0.000 0.781 29 A CB -0.168 18.775 19.000 -0.094 0.000 1.020 29 A HN 0.662 nan 8.150 nan 0.000 0.494 30 P HA 0.138 nan 4.420 nan 0.000 0.270 30 P C -2.684 174.581 177.300 -0.059 0.000 1.223 30 P CA -1.089 61.967 63.100 -0.073 0.000 0.785 30 P CB -0.398 31.266 31.700 -0.061 0.000 0.923 31 P HA 0.080 nan 4.420 nan 0.000 0.266 31 P C 0.091 177.372 177.300 -0.031 0.000 1.215 31 P CA 0.465 63.545 63.100 -0.033 0.000 0.763 31 P CB 0.660 32.347 31.700 -0.022 0.000 0.806 32 K N 2.166 122.551 120.400 -0.025 0.000 2.525 32 K HA 0.428 4.749 4.320 0.001 0.000 0.262 32 K C 0.716 177.308 176.600 -0.012 0.000 1.049 32 K CA -0.649 55.627 56.287 -0.018 0.000 0.961 32 K CB 0.112 32.604 32.500 -0.012 0.000 1.258 32 K HN 0.484 nan 8.250 nan 0.000 0.501 33 A N 1.157 123.979 122.820 0.003 0.000 2.540 33 A HA -0.008 4.313 4.320 0.001 0.000 0.239 33 A C 0.095 177.729 177.584 0.082 0.000 1.061 33 A CA 0.307 52.344 52.037 -0.000 0.000 0.758 33 A CB -0.488 18.550 19.000 0.063 0.000 0.991 33 A HN 0.913 nan 8.150 nan 0.000 0.502 34 H N -0.457 118.601 119.070 -0.020 0.000 3.612 34 H HA -0.147 4.410 4.556 0.001 0.000 0.212 34 H C 0.046 175.361 175.328 -0.022 0.000 1.041 34 H CA 1.775 57.811 56.048 -0.021 0.000 1.205 34 H CB -1.205 28.544 29.762 -0.023 0.000 1.159 34 H HN 0.901 nan 8.280 nan 0.000 0.323 35 E N 0.525 120.756 120.200 0.052 0.000 2.222 35 E HA 0.588 4.939 4.350 0.001 0.000 0.272 35 E C -0.108 176.497 176.600 0.008 0.000 0.982 35 E CA -0.763 55.652 56.400 0.025 0.000 0.842 35 E CB 2.623 32.327 29.700 0.008 0.000 1.144 35 E HN -0.073 nan 8.360 nan 0.000 0.397 36 V N 2.018 121.940 119.914 0.013 0.000 2.604 36 V HA 0.380 4.501 4.120 0.001 0.000 0.305 36 V C -0.338 175.768 176.094 0.020 0.000 1.043 36 V CA -0.782 61.525 62.300 0.012 0.000 0.888 36 V CB 1.714 33.546 31.823 0.015 0.000 0.995 36 V HN 0.550 nan 8.190 nan 0.000 0.429 37 R N 4.351 124.864 120.500 0.022 0.000 2.265 37 R HA 0.680 5.020 4.340 0.001 0.000 0.328 37 R C -1.138 175.203 176.300 0.068 0.000 0.969 37 R CA -0.354 55.772 56.100 0.044 0.000 0.832 37 R CB 0.729 31.047 30.300 0.029 0.000 1.139 37 R HN 0.719 nan 8.270 nan 0.000 0.457 38 I N 3.486 124.093 120.570 0.062 0.000 2.441 38 I HA 0.295 4.465 4.170 0.001 0.000 0.295 38 I C -0.062 176.013 176.117 -0.070 0.000 0.994 38 I CA -0.892 60.413 61.300 0.010 0.000 1.144 38 I CB 1.920 39.908 38.000 -0.020 0.000 1.314 38 I HN 0.401 nan 8.210 nan 0.000 0.445 39 K N 6.951 127.242 120.400 -0.182 0.000 2.284 39 K HA 0.324 4.644 4.320 0.001 0.000 0.287 39 K C -0.361 175.942 176.600 -0.494 0.000 1.081 39 K CA -0.648 55.279 56.287 -0.599 0.000 0.910 39 K CB 0.591 32.780 32.500 -0.519 0.000 1.088 39 K HN 0.503 nan 8.250 nan 0.000 0.478 40 M N 3.830 123.026 119.600 -0.674 0.000 2.245 40 M HA -0.009 4.472 4.480 0.001 0.000 0.344 40 M C 0.833 176.810 176.300 -0.538 0.000 1.170 40 M CA 0.211 55.102 55.300 -0.683 0.000 1.135 40 M CB 1.196 33.078 32.600 -1.197 0.000 1.574 40 M HN 0.479 nan 8.290 nan 0.000 0.452 41 V N 1.414 121.250 119.914 -0.130 0.000 2.854 41 V HA 0.385 4.505 4.120 0.001 0.000 0.236 41 V C 0.352 176.663 176.094 0.361 0.000 1.157 41 V CA 0.719 63.078 62.300 0.099 0.000 1.187 41 V CB 0.767 32.611 31.823 0.035 0.000 0.949 41 V HN 0.908 nan 8.190 nan 0.000 0.488 42 A N -0.621 122.374 122.820 0.291 0.000 2.459 42 A HA 0.717 5.037 4.320 0.001 0.000 0.296 42 A C -0.695 177.039 177.584 0.251 0.000 1.039 42 A CA -0.158 52.025 52.037 0.243 0.000 0.698 42 A CB 1.946 21.010 19.000 0.107 0.000 1.261 42 A HN 0.083 nan 8.150 nan 0.000 0.405 43 T N 0.969 115.668 114.554 0.242 0.000 2.886 43 T HA 0.669 5.019 4.350 0.001 0.000 0.292 43 T C 0.257 175.040 174.700 0.138 0.000 1.012 43 T CA 0.313 62.552 62.100 0.232 0.000 0.982 43 T CB 1.189 70.312 68.868 0.424 0.000 1.018 43 T HN 1.467 nan 8.240 nan 0.000 0.451 44 G N 3.000 111.849 108.800 0.081 0.000 2.425 44 G HA2 0.612 4.573 3.960 0.001 0.000 0.302 44 G HA3 0.612 4.573 3.960 0.001 0.000 0.302 44 G C -0.354 174.565 174.900 0.032 0.000 1.159 44 G CA -0.716 44.398 45.100 0.023 0.000 0.865 44 G HN 0.839 nan 8.290 nan 0.000 0.515 45 I N 1.358 121.896 120.570 -0.054 0.000 2.282 45 I HA 0.162 4.333 4.170 0.001 0.000 0.290 45 I C 0.373 176.379 176.117 -0.185 0.000 1.090 45 I CA -0.385 60.819 61.300 -0.161 0.000 1.231 45 I CB 0.687 38.408 38.000 -0.464 0.000 1.434 45 I HN 0.317 nan 8.210 nan 0.000 0.487 46 C N 6.319 125.545 119.300 -0.124 0.000 2.365 46 C HA 0.329 4.789 4.460 0.001 0.000 0.351 46 C C 2.088 177.049 174.990 -0.048 0.000 1.240 46 C CA -0.604 58.364 59.018 -0.083 0.000 2.062 46 C CB 1.146 28.833 27.740 -0.089 0.000 2.387 46 C HN 0.948 nan 8.230 nan 0.000 0.537 47 R N 2.816 123.265 120.500 -0.085 0.000 2.133 47 R HA -0.104 4.236 4.340 0.001 0.000 0.247 47 R C 2.122 178.258 176.300 -0.274 0.000 1.151 47 R CA 2.638 58.623 56.100 -0.191 0.000 0.971 47 R CB -0.800 29.374 30.300 -0.210 0.000 0.866 47 R HN 0.860 nan 8.270 nan 0.000 0.447 48 S N 0.737 116.409 115.700 -0.046 0.000 2.402 48 S HA -0.160 4.310 4.470 0.001 0.000 0.233 48 S C 1.271 176.039 174.600 0.280 0.000 1.030 48 S CA 1.523 59.821 58.200 0.164 0.000 1.003 48 S CB -0.378 62.942 63.200 0.200 0.000 0.813 48 S HN 0.476 nan 8.310 nan 0.000 0.477 49 D N 1.109 121.709 120.400 0.332 0.000 2.097 49 D HA -0.126 4.515 4.640 0.001 0.000 0.197 49 D C 1.742 178.302 176.300 0.432 0.000 0.984 49 D CA 1.311 55.542 54.000 0.385 0.000 0.826 49 D CB -0.493 40.628 40.800 0.535 0.000 0.973 49 D HN 0.369 nan 8.370 nan 0.000 0.460 50 D N 0.308 120.980 120.400 0.453 0.000 2.149 50 D HA -0.201 4.440 4.640 0.001 0.000 0.198 50 D C 1.863 178.311 176.300 0.247 0.000 0.990 50 D CA 1.154 55.411 54.000 0.428 0.000 0.839 50 D CB -0.095 40.867 40.800 0.269 0.000 0.948 50 D HN 0.141 nan 8.370 nan 0.000 0.460 51 H N -0.407 118.774 119.070 0.185 0.000 2.390 51 H HA -0.093 4.463 4.556 0.001 0.000 0.298 51 H C 2.322 177.696 175.328 0.078 0.000 1.106 51 H CA 1.382 57.500 56.048 0.118 0.000 1.297 51 H CB -0.561 29.270 29.762 0.115 0.000 1.375 51 H HN 0.139 nan 8.280 nan 0.000 0.509 52 V N 0.160 120.189 119.914 0.191 0.000 2.343 52 V HA -0.195 3.925 4.120 0.001 0.000 0.247 52 V C 2.748 178.837 176.094 -0.009 0.000 1.051 52 V CA 1.348 63.672 62.300 0.040 0.000 1.036 52 V CB -0.738 31.000 31.823 -0.141 0.000 0.654 52 V HN 0.188 nan 8.190 nan 0.000 0.451 53 V N 1.181 121.092 119.914 -0.004 0.000 2.261 53 V HA -0.208 3.912 4.120 0.001 0.000 0.246 53 V C 2.560 178.639 176.094 -0.024 0.000 1.047 53 V CA 2.288 64.532 62.300 -0.093 0.000 1.015 53 V CB -0.936 30.815 31.823 -0.119 0.000 0.642 53 V HN 0.748 nan 8.190 nan 0.000 0.446 54 S N 0.113 115.845 115.700 0.054 0.000 2.603 54 S HA 0.135 4.606 4.470 0.001 0.000 0.229 54 S C 1.736 176.364 174.600 0.048 0.000 0.972 54 S CA 0.829 59.066 58.200 0.063 0.000 0.935 54 S CB -0.060 63.211 63.200 0.120 0.000 0.769 54 S HN 1.233 nan 8.310 nan 0.000 0.536 55 G N 0.638 109.461 108.800 0.038 0.000 2.189 55 G HA2 -0.340 3.620 3.960 0.001 0.000 0.267 55 G HA3 -0.340 3.620 3.960 0.001 0.000 0.267 55 G C 0.801 175.717 174.900 0.027 0.000 0.975 55 G CA 0.708 45.821 45.100 0.023 0.000 0.644 55 G HN 0.557 nan 8.290 nan 0.000 0.537 56 T N -0.765 113.816 114.554 0.045 0.000 2.929 56 T HA 0.109 4.459 4.350 0.001 0.000 0.271 56 T C 0.743 175.405 174.700 -0.063 0.000 1.085 56 T CA 1.503 63.585 62.100 -0.030 0.000 1.125 56 T CB 0.125 68.955 68.868 -0.063 0.000 0.874 56 T HN 0.480 nan 8.240 nan 0.000 0.494 57 L N 2.178 123.425 121.223 0.041 0.000 2.462 57 L HA 0.451 4.791 4.340 0.001 0.000 0.255 57 L C -0.666 176.255 176.870 0.086 0.000 1.076 57 L CA -0.759 54.126 54.840 0.074 0.000 0.920 57 L CB 0.806 42.977 42.059 0.187 0.000 1.214 57 L HN -0.177 nan 8.230 nan 0.000 0.472 58 V N 3.054 122.997 119.914 0.049 0.000 2.655 58 V HA 0.480 4.600 4.120 0.001 0.000 0.300 58 V C 0.643 176.774 176.094 0.061 0.000 1.044 58 V CA 0.309 62.631 62.300 0.038 0.000 1.095 58 V CB 1.004 32.836 31.823 0.015 0.000 0.952 58 V HN 0.838 nan 8.190 nan 0.000 0.485 59 T N 5.488 120.067 114.554 0.042 0.000 2.840 59 T HA 0.460 4.810 4.350 0.001 0.000 0.317 59 T C -2.998 171.665 174.700 -0.061 0.000 1.401 59 T CA -1.168 60.959 62.100 0.045 0.000 1.028 59 T CB 2.158 71.146 68.868 0.200 0.000 1.317 59 T HN 0.434 nan 8.240 nan 0.000 0.495 60 P HA 0.393 nan 4.420 nan 0.000 0.267 60 P C -1.148 175.942 177.300 -0.349 0.000 1.209 60 P CA -0.395 62.440 63.100 -0.440 0.000 0.763 60 P CB 0.298 31.378 31.700 -1.034 0.000 0.816 61 L N 6.178 127.329 121.223 -0.119 0.000 2.334 61 L HA 0.574 4.914 4.340 0.001 0.000 0.270 61 L C -1.974 175.015 176.870 0.198 0.000 1.018 61 L CA -2.085 52.772 54.840 0.028 0.000 0.811 61 L CB 0.501 42.563 42.059 0.005 0.000 1.271 61 L HN 0.321 nan 8.230 nan 0.000 0.443 62 P HA 0.233 nan 4.420 nan 0.000 0.275 62 P C -1.086 176.188 177.300 -0.044 0.000 1.228 62 P CA -0.123 62.960 63.100 -0.029 0.000 0.786 62 P CB 1.893 33.472 31.700 -0.201 0.000 0.927 63 V N 3.483 123.308 119.914 -0.149 0.000 3.078 63 V HA 0.456 4.577 4.120 0.001 0.000 0.311 63 V C -0.808 175.182 176.094 -0.173 0.000 1.138 63 V CA -1.188 61.055 62.300 -0.095 0.000 1.007 63 V CB 2.282 34.095 31.823 -0.016 0.000 1.045 63 V HN 0.358 nan 8.190 nan 0.000 0.432 64 I N 5.309 125.767 120.570 -0.186 0.000 2.337 64 I HA 0.547 4.718 4.170 0.001 0.000 0.285 64 I C 0.791 176.869 176.117 -0.065 0.000 1.041 64 I CA -0.150 61.033 61.300 -0.194 0.000 1.199 64 I CB 1.191 38.849 38.000 -0.569 0.000 1.370 64 I HN 0.842 nan 8.210 nan 0.000 0.470 65 A N 4.859 127.663 122.820 -0.027 0.000 2.311 65 A HA 0.810 5.130 4.320 0.001 0.000 0.272 65 A C 0.675 178.020 177.584 -0.398 0.000 1.438 65 A CA 0.324 52.186 52.037 -0.291 0.000 0.819 65 A CB -0.269 18.476 19.000 -0.426 0.000 1.336 65 A HN 0.979 nan 8.150 nan 0.000 0.528 66 G N -2.047 106.323 108.800 -0.718 0.000 3.039 66 G HA2 0.245 4.206 3.960 0.001 0.000 0.686 66 G HA3 0.245 4.206 3.960 0.001 0.000 0.686 66 G C -0.282 174.574 174.900 -0.073 0.000 1.066 66 G CA 0.395 44.871 45.100 -1.039 0.000 0.774 66 G HN 2.275 nan 8.290 nan 0.000 0.591 67 H N 0.034 119.014 119.070 -0.149 0.000 3.770 67 H HA 0.300 4.857 4.556 0.001 0.000 0.264 67 H C 0.031 175.330 175.328 -0.049 0.000 1.164 67 H CA 0.444 56.437 56.048 -0.092 0.000 1.158 67 H CB 0.665 30.267 29.762 -0.266 0.000 1.653 67 H HN 0.611 nan 8.280 nan 0.000 0.795 68 E N 1.580 121.542 120.200 -0.397 0.000 2.183 68 E HA 0.639 4.989 4.350 0.001 0.000 0.250 68 E C -1.192 175.389 176.600 -0.030 0.000 0.901 68 E CA -0.529 55.759 56.400 -0.187 0.000 0.741 68 E CB 0.984 30.506 29.700 -0.296 0.000 1.182 68 E HN 0.508 nan 8.360 nan 0.000 0.425 69 A N 2.550 125.397 122.820 0.044 0.000 2.564 69 A HA 0.874 5.195 4.320 0.001 0.000 0.291 69 A C -1.723 175.898 177.584 0.063 0.000 1.102 69 A CA -0.209 51.870 52.037 0.070 0.000 0.660 69 A CB 1.450 20.506 19.000 0.094 0.000 1.283 69 A HN 0.569 nan 8.150 nan 0.000 0.430 70 A N -0.724 122.129 122.820 0.055 0.000 2.455 70 A HA 0.930 5.250 4.320 0.001 0.000 0.300 70 A C -0.064 177.525 177.584 0.008 0.000 1.040 70 A CA 0.164 52.221 52.037 0.034 0.000 0.697 70 A CB 1.403 20.424 19.000 0.035 0.000 1.265 70 A HN 2.488 nan 8.150 nan 0.000 0.407 71 G N -0.070 108.719 108.800 -0.018 0.000 2.870 71 G HA2 0.646 4.606 3.960 0.001 0.000 0.299 71 G HA3 0.646 4.606 3.960 0.001 0.000 0.299 71 G C -1.494 173.378 174.900 -0.046 0.000 1.324 71 G CA -0.596 44.466 45.100 -0.064 0.000 0.808 71 G HN 0.743 nan 8.290 nan 0.000 0.535 72 I N 0.629 121.159 120.570 -0.067 0.000 2.436 72 I HA 0.284 4.454 4.170 0.001 0.000 0.289 72 I C -0.131 175.971 176.117 -0.026 0.000 1.010 72 I CA -0.990 60.288 61.300 -0.036 0.000 1.098 72 I CB 2.349 40.330 38.000 -0.032 0.000 1.266 72 I HN 0.100 nan 8.210 nan 0.000 0.434 73 V N 6.374 126.285 119.914 -0.005 0.000 2.420 73 V HA -0.061 4.059 4.120 0.001 0.000 0.274 73 V C 1.462 177.571 176.094 0.026 0.000 1.003 73 V CA 0.420 62.726 62.300 0.010 0.000 1.092 73 V CB 0.101 31.930 31.823 0.009 0.000 1.002 73 V HN 0.863 nan 8.190 nan 0.000 0.473 74 E N 3.858 124.091 120.200 0.055 0.000 2.046 74 E HA -0.071 4.280 4.350 0.001 0.000 0.190 74 E C 0.841 177.469 176.600 0.047 0.000 0.982 74 E CA 1.322 57.773 56.400 0.085 0.000 0.800 74 E CB 0.487 30.307 29.700 0.200 0.000 0.756 74 E HN 0.806 nan 8.360 nan 0.000 0.449 75 S N -0.200 115.521 115.700 0.036 0.000 2.579 75 S HA 0.629 5.100 4.470 0.001 0.000 0.272 75 S C -0.174 174.427 174.600 0.002 0.000 1.141 75 S CA -0.974 57.232 58.200 0.010 0.000 0.843 75 S CB 1.599 64.797 63.200 -0.003 0.000 1.122 75 S HN 0.281 nan 8.310 nan 0.000 0.468 76 I N -1.176 119.388 120.570 -0.011 0.000 2.689 76 I HA 0.911 5.081 4.170 0.001 0.000 0.299 76 I C 0.279 176.375 176.117 -0.034 0.000 1.059 76 I CA -1.113 60.176 61.300 -0.019 0.000 1.055 76 I CB 1.616 39.603 38.000 -0.021 0.000 1.243 76 I HN 0.833 nan 8.210 nan 0.000 0.425 77 G N 2.529 111.303 108.800 -0.043 0.000 2.580 77 G HA2 0.235 4.195 3.960 0.001 0.000 0.278 77 G HA3 0.235 4.195 3.960 0.001 0.000 0.278 77 G C -0.633 174.203 174.900 -0.106 0.000 1.212 77 G CA -0.585 44.479 45.100 -0.061 0.000 0.939 77 G HN 0.900 nan 8.290 nan 0.000 0.513 78 E N -0.566 119.562 120.200 -0.120 0.000 2.465 78 E HA 0.306 4.657 4.350 0.001 0.000 0.260 78 E C 1.267 177.670 176.600 -0.328 0.000 0.980 78 E CA 0.896 57.200 56.400 -0.159 0.000 0.927 78 E CB -0.024 29.607 29.700 -0.116 0.000 0.934 78 E HN 1.093 nan 8.360 nan 0.000 0.459 79 G N 2.901 111.523 108.800 -0.296 0.000 2.157 79 G HA2 -0.256 3.704 3.960 0.001 0.000 0.248 79 G HA3 -0.256 3.704 3.960 0.001 0.000 0.248 79 G C 0.103 174.806 174.900 -0.329 0.000 0.979 79 G CA 0.107 44.952 45.100 -0.425 0.000 0.650 79 G HN 0.513 nan 8.290 nan 0.000 0.529 80 V N 2.345 122.139 119.914 -0.200 0.000 2.387 80 V HA 0.428 4.548 4.120 0.001 0.000 0.260 80 V C 1.670 177.739 176.094 -0.041 0.000 1.054 80 V CA 1.039 63.291 62.300 -0.079 0.000 0.967 80 V CB 0.665 32.457 31.823 -0.053 0.000 1.036 80 V HN 0.658 nan 8.190 nan 0.000 0.481 81 T N 0.386 114.934 114.554 -0.009 0.000 3.045 81 T HA -0.104 4.246 4.350 0.001 0.000 0.239 81 T C 1.964 176.668 174.700 0.005 0.000 1.008 81 T CA 0.871 62.970 62.100 -0.002 0.000 1.143 81 T CB -0.431 68.442 68.868 0.009 0.000 0.894 81 T HN 0.644 nan 8.240 nan 0.000 0.451 82 T N 1.721 116.284 114.554 0.014 0.000 2.802 82 T HA -0.009 4.342 4.350 0.001 0.000 0.269 82 T C 0.925 175.630 174.700 0.009 0.000 1.062 82 T CA 1.044 63.153 62.100 0.014 0.000 1.133 82 T CB -1.228 67.651 68.868 0.018 0.000 0.852 82 T HN 0.756 nan 8.240 nan 0.000 0.485 83 V N -2.960 116.958 119.914 0.006 0.000 3.160 83 V HA 0.920 5.040 4.120 0.001 0.000 0.310 83 V C -0.853 175.240 176.094 -0.001 0.000 1.181 83 V CA -1.825 60.478 62.300 0.005 0.000 1.047 83 V CB 2.118 33.945 31.823 0.007 0.000 1.068 83 V HN 0.192 nan 8.190 nan 0.000 0.441 84 R N 0.592 121.092 120.500 0.000 0.000 2.764 84 R HA 0.667 5.008 4.340 0.001 0.000 0.270 84 R C -3.069 173.232 176.300 0.002 0.000 1.014 84 R CA -1.824 54.275 56.100 -0.002 0.000 0.904 84 R CB 2.604 32.903 30.300 -0.003 0.000 1.236 84 R HN 0.555 nan 8.270 nan 0.000 0.466 85 P HA 0.052 nan 4.420 nan 0.000 0.267 85 P C 0.311 177.615 177.300 0.007 0.000 1.200 85 P CA 1.201 64.305 63.100 0.007 0.000 0.772 85 P CB 0.662 32.366 31.700 0.007 0.000 0.855 86 G N 1.508 110.314 108.800 0.010 0.000 2.268 86 G HA2 -0.195 3.765 3.960 0.001 0.000 0.240 86 G HA3 -0.195 3.765 3.960 0.001 0.000 0.240 86 G C -0.052 174.851 174.900 0.006 0.000 1.010 86 G CA -0.238 44.866 45.100 0.008 0.000 0.618 86 G HN 0.522 nan 8.290 nan 0.000 0.516 87 D N 1.863 122.266 120.400 0.006 0.000 2.389 87 D HA 0.386 5.027 4.640 0.001 0.000 0.247 87 D C 0.696 176.999 176.300 0.005 0.000 1.128 87 D CA 0.320 54.324 54.000 0.006 0.000 0.884 87 D CB 0.774 41.578 40.800 0.007 0.000 1.194 87 D HN 0.380 nan 8.370 nan 0.000 0.441 88 K N 1.050 121.455 120.400 0.008 0.000 2.276 88 K HA 0.376 4.696 4.320 0.001 0.000 0.283 88 K C -0.055 176.552 176.600 0.012 0.000 1.044 88 K CA -0.551 55.741 56.287 0.008 0.000 0.944 88 K CB 1.110 33.618 32.500 0.014 0.000 1.012 88 K HN 0.270 nan 8.250 nan 0.000 0.472 89 V N 0.191 120.111 119.914 0.010 0.000 3.130 89 V HA 0.614 4.734 4.120 0.001 0.000 0.310 89 V C -0.727 175.379 176.094 0.020 0.000 1.158 89 V CA -1.134 61.176 62.300 0.016 0.000 1.029 89 V CB 1.836 33.666 31.823 0.011 0.000 1.057 89 V HN 0.618 nan 8.190 nan 0.000 0.436 90 I N 3.423 124.011 120.570 0.030 0.000 2.418 90 I HA 0.476 4.646 4.170 0.001 0.000 0.287 90 I C -2.518 173.620 176.117 0.035 0.000 1.008 90 I CA -2.087 59.238 61.300 0.042 0.000 1.104 90 I CB 2.854 40.894 38.000 0.066 0.000 1.264 90 I HN 0.535 nan 8.210 nan 0.000 0.438 91 P HA 0.166 nan 4.420 nan 0.000 0.271 91 P C -1.033 176.286 177.300 0.031 0.000 1.216 91 P CA -0.133 62.990 63.100 0.039 0.000 0.771 91 P CB 0.847 32.584 31.700 0.061 0.000 0.864 92 L N 4.683 125.885 121.223 -0.035 0.000 2.264 92 L HA 0.305 4.646 4.340 0.001 0.000 0.287 92 L C 1.707 178.482 176.870 -0.158 0.000 1.039 92 L CA -0.777 53.958 54.840 -0.175 0.000 0.829 92 L CB 0.093 42.007 42.059 -0.242 0.000 1.211 92 L HN 0.348 nan 8.230 nan 0.000 0.427 93 F N 0.124 119.973 119.950 -0.168 0.000 2.408 93 F HA 0.009 4.536 4.527 0.000 0.000 0.300 93 F C 0.747 176.451 175.800 -0.160 0.000 1.090 93 F CA 0.046 57.957 58.000 -0.149 0.000 1.427 93 F CB -0.581 38.347 39.000 -0.121 0.000 1.070 93 F HN 0.274 nan 8.300 nan 0.000 0.549 94 T N 4.436 118.542 114.554 -0.747 0.000 2.893 94 T HA 0.308 4.659 4.350 0.001 0.000 0.324 94 T C -2.447 172.046 174.700 -0.345 0.000 1.082 94 T CA -1.482 60.316 62.100 -0.504 0.000 0.983 94 T CB 1.599 70.090 68.868 -0.629 0.000 1.005 94 T HN -0.056 nan 8.240 nan 0.000 0.475 95 P HA 0.114 nan 4.420 nan 0.000 0.274 95 P C -0.614 176.616 177.300 -0.116 0.000 1.260 95 P CA -0.381 62.629 63.100 -0.149 0.000 0.793 95 P CB 0.942 32.569 31.700 -0.123 0.000 1.048 96 Q N 0.062 119.814 119.800 -0.081 0.000 3.825 96 Q HA 0.187 4.527 4.340 0.001 0.000 0.218 96 Q C 0.823 176.799 176.000 -0.040 0.000 0.882 96 Q CA -0.359 55.416 55.803 -0.047 0.000 0.766 96 Q CB -0.302 28.421 28.738 -0.025 0.000 1.497 96 Q HN 0.591 nan 8.270 nan 0.000 0.428 97 C N -0.514 118.755 119.300 -0.051 0.000 2.409 97 C HA 0.159 4.619 4.460 0.001 0.000 0.284 97 C C 1.843 176.813 174.990 -0.034 0.000 1.354 97 C CA 0.895 59.883 59.018 -0.050 0.000 1.787 97 C CB -1.261 26.441 27.740 -0.063 0.000 1.900 97 C HN 0.998 nan 8.230 nan 0.000 0.520 98 G N 0.757 109.545 108.800 -0.021 0.000 2.353 98 G HA2 -0.358 3.602 3.960 0.001 0.000 0.258 98 G HA3 -0.358 3.602 3.960 0.001 0.000 0.258 98 G C 0.987 175.880 174.900 -0.011 0.000 1.013 98 G CA 0.915 46.010 45.100 -0.008 0.000 0.622 98 G HN 0.638 nan 8.290 nan 0.000 0.535 99 K N 0.101 120.487 120.400 -0.023 0.000 2.379 99 K HA 0.248 4.568 4.320 0.001 0.000 0.194 99 K C 1.632 178.219 176.600 -0.021 0.000 1.031 99 K CA 0.618 56.891 56.287 -0.023 0.000 1.037 99 K CB 0.288 32.767 32.500 -0.035 0.000 0.824 99 K HN 0.738 nan 8.250 nan 0.000 0.516 100 C N 0.755 120.041 119.300 -0.023 0.000 2.382 100 C HA 0.330 4.791 4.460 0.001 0.000 0.363 100 C C 1.913 176.902 174.990 -0.001 0.000 1.213 100 C CA -1.091 57.913 59.018 -0.023 0.000 2.363 100 C CB 1.234 28.948 27.740 -0.043 0.000 2.397 100 C HN 0.514 nan 8.230 nan 0.000 0.573 101 R N 1.474 121.976 120.500 0.003 0.000 2.127 101 R HA -0.079 4.262 4.340 0.001 0.000 0.238 101 R C 1.321 177.654 176.300 0.055 0.000 1.134 101 R CA 1.860 57.977 56.100 0.028 0.000 0.975 101 R CB -1.012 29.300 30.300 0.020 0.000 0.865 101 R HN 0.644 nan 8.270 nan 0.000 0.447 102 V N 1.146 121.075 119.914 0.024 0.000 2.379 102 V HA -0.232 3.889 4.120 0.001 0.000 0.245 102 V C 2.648 178.787 176.094 0.076 0.000 1.044 102 V CA 1.594 63.914 62.300 0.034 0.000 1.036 102 V CB -0.461 31.361 31.823 -0.003 0.000 0.664 102 V HN 0.506 nan 8.190 nan 0.000 0.453 103 C N 0.153 119.479 119.300 0.043 0.000 2.422 103 C HA -0.097 4.363 4.460 0.001 0.000 0.279 103 C C 2.569 177.596 174.990 0.062 0.000 1.305 103 C CA 0.663 59.709 59.018 0.046 0.000 1.757 103 C CB -1.055 26.693 27.740 0.014 0.000 1.962 103 C HN 0.537 nan 8.230 nan 0.000 0.499 104 K N -0.402 120.037 120.400 0.064 0.000 2.365 104 K HA -0.018 4.303 4.320 0.001 0.000 0.197 104 K C 0.805 177.451 176.600 0.076 0.000 1.042 104 K CA 0.189 56.510 56.287 0.056 0.000 0.987 104 K CB -0.175 32.348 32.500 0.039 0.000 0.779 104 K HN 0.614 nan 8.250 nan 0.000 0.484 105 H N 3.583 122.664 119.070 0.018 0.000 2.819 105 H HA 0.041 4.598 4.556 0.001 0.000 0.303 105 H C -1.716 173.629 175.328 0.030 0.000 1.058 105 H CA -1.561 54.501 56.048 0.022 0.000 1.471 105 H CB 1.368 31.143 29.762 0.023 0.000 1.480 105 H HN -0.081 nan 8.280 nan 0.000 0.517 106 P HA -0.131 nan 4.420 nan 0.000 0.223 106 P C -0.148 177.172 177.300 0.032 0.000 1.144 106 P CA 1.217 64.262 63.100 -0.091 0.000 0.783 106 P CB 0.376 31.976 31.700 -0.166 0.000 0.771 107 E N -0.402 119.925 120.200 0.211 0.000 3.105 107 E HA 0.389 4.739 4.350 0.001 0.000 0.198 107 E C 0.329 177.131 176.600 0.337 0.000 0.976 107 E CA -0.421 56.157 56.400 0.297 0.000 1.219 107 E CB 0.939 30.803 29.700 0.273 0.000 1.081 107 E HN 0.117 nan 8.360 nan 0.000 0.464 108 G N 1.208 110.200 108.800 0.321 0.000 2.638 108 G HA2 0.302 4.263 3.960 0.001 0.000 0.302 108 G HA3 0.302 4.263 3.960 0.001 0.000 0.302 108 G C -0.002 174.979 174.900 0.134 0.000 1.365 108 G CA -0.504 44.677 45.100 0.135 0.000 0.987 108 G HN 0.117 nan 8.290 nan 0.000 0.495 109 N N 0.274 119.050 118.700 0.127 0.000 2.008 109 N HA 0.043 4.783 4.740 0.001 0.000 0.228 109 N C -0.400 175.218 175.510 0.179 0.000 1.375 109 N CA -0.313 52.822 53.050 0.142 0.000 0.856 109 N CB 0.362 38.946 38.487 0.162 0.000 1.096 109 N HN 0.282 nan 8.380 nan 0.000 0.489 110 F N 3.443 123.381 119.950 -0.019 0.000 2.678 110 F HA 0.309 4.837 4.527 0.000 0.000 0.358 110 F C 0.521 176.293 175.800 -0.048 0.000 1.256 110 F CA -1.575 56.401 58.000 -0.040 0.000 1.278 110 F CB -1.098 37.879 39.000 -0.039 0.000 1.681 110 F HN 0.089 nan 8.300 nan 0.000 0.661 111 C N 5.269 124.525 119.300 -0.073 0.000 2.502 111 C HA -0.059 4.401 4.460 0.001 0.000 0.404 111 C C 2.144 176.949 174.990 -0.307 0.000 1.409 111 C CA -0.254 58.673 59.018 -0.152 0.000 1.648 111 C CB -0.764 26.903 27.740 -0.122 0.000 2.571 111 C HN 0.827 nan 8.230 nan 0.000 0.601 112 L N 4.509 125.596 121.223 -0.227 0.000 2.450 112 L HA -0.067 4.274 4.340 0.001 0.000 0.224 112 L C 2.124 178.859 176.870 -0.225 0.000 1.149 112 L CA 1.032 55.726 54.840 -0.242 0.000 0.816 112 L CB -0.528 41.443 42.059 -0.146 0.000 0.932 112 L HN 0.671 nan 8.230 nan 0.000 0.449 113 K N 0.755 121.038 120.400 -0.196 0.000 2.487 113 K HA 0.041 4.361 4.320 0.001 0.000 0.192 113 K C 0.336 176.827 176.600 -0.182 0.000 1.027 113 K CA -0.065 56.126 56.287 -0.160 0.000 1.054 113 K CB -0.778 31.648 32.500 -0.123 0.000 0.824 113 K HN 0.517 nan 8.250 nan 0.000 0.510 114 N N 0.491 119.028 118.700 -0.271 0.000 2.340 114 N HA -0.084 4.657 4.740 0.001 0.000 0.236 114 N C 0.162 175.560 175.510 -0.186 0.000 1.296 114 N CA 0.138 53.030 53.050 -0.263 0.000 0.896 114 N CB 0.542 38.739 38.487 -0.483 0.000 1.127 114 N HN -0.240 nan 8.380 nan 0.000 0.442 115 D N -0.455 119.878 120.400 -0.112 0.000 2.501 115 D HA 0.105 4.745 4.640 0.001 0.000 0.224 115 D C 0.676 176.957 176.300 -0.032 0.000 1.202 115 D CA -0.301 53.659 54.000 -0.067 0.000 0.829 115 D CB 0.003 40.775 40.800 -0.047 0.000 1.023 115 D HN 0.520 nan 8.370 nan 0.000 0.499 116 L N -0.295 120.928 121.223 -0.000 0.000 2.145 116 L HA 0.128 4.468 4.340 0.001 0.000 0.201 116 L C 1.955 178.905 176.870 0.133 0.000 1.075 116 L CA 1.409 56.315 54.840 0.109 0.000 0.773 116 L CB -0.587 41.657 42.059 0.308 0.000 0.936 116 L HN -0.132 nan 8.230 nan 0.000 0.451 117 S N -0.491 115.281 115.700 0.121 0.000 2.359 117 S HA -0.131 4.340 4.470 0.001 0.000 0.224 117 S C 1.202 175.829 174.600 0.044 0.000 1.035 117 S CA 1.878 60.142 58.200 0.106 0.000 1.018 117 S CB -0.256 62.968 63.200 0.040 0.000 0.876 117 S HN 0.420 nan 8.310 nan 0.000 0.448 118 M N 1.068 120.674 119.600 0.010 0.000 2.032 118 M HA 0.299 4.779 4.480 0.001 0.000 0.221 118 M C -3.060 173.242 176.300 0.002 0.000 0.941 118 M CA -1.857 53.447 55.300 0.006 0.000 0.895 118 M CB 1.558 34.156 32.600 -0.004 0.000 2.146 118 M HN -0.166 nan 8.290 nan 0.000 0.366 119 P HA 0.041 nan 4.420 nan 0.000 0.258 119 P C -0.169 177.139 177.300 0.012 0.000 1.187 119 P CA 0.360 63.471 63.100 0.019 0.000 0.767 119 P CB 0.483 32.208 31.700 0.041 0.000 0.770 120 R N 2.847 123.364 120.500 0.028 0.000 2.189 120 R HA 0.153 4.494 4.340 0.001 0.000 0.203 120 R C 1.239 177.607 176.300 0.114 0.000 1.012 120 R CA 0.546 56.678 56.100 0.054 0.000 1.015 120 R CB -0.074 30.259 30.300 0.055 0.000 0.938 120 R HN 0.710 nan 8.270 nan 0.000 0.472 121 G N 2.318 111.197 108.800 0.131 0.000 2.298 121 G HA2 -0.282 3.678 3.960 0.001 0.000 0.287 121 G HA3 -0.282 3.678 3.960 0.001 0.000 0.287 121 G C 0.109 175.256 174.900 0.413 0.000 1.075 121 G CA 0.729 45.985 45.100 0.260 0.000 0.960 121 G HN 0.486 nan 8.290 nan 0.000 0.502 122 T N -3.876 110.811 114.554 0.222 0.000 2.654 122 T HA 0.814 5.164 4.350 0.001 0.000 0.289 122 T C 0.363 174.955 174.700 -0.180 0.000 1.062 122 T CA -1.071 61.089 62.100 0.099 0.000 1.041 122 T CB 1.573 70.487 68.868 0.077 0.000 1.417 122 T HN 0.161 nan 8.240 nan 0.000 0.510 123 M N 1.187 120.593 119.600 -0.324 0.000 2.245 123 M HA 0.373 4.853 4.480 0.001 0.000 0.292 123 M C 1.707 177.917 176.300 -0.150 0.000 1.176 123 M CA -0.644 54.454 55.300 -0.336 0.000 1.035 123 M CB 0.806 33.217 32.600 -0.315 0.000 1.440 123 M HN 0.727 nan 8.290 nan 0.000 0.494 124 Q N 1.236 120.965 119.800 -0.118 0.000 2.133 124 Q HA -0.194 4.146 4.340 0.001 0.000 0.208 124 Q C 0.531 176.492 176.000 -0.065 0.000 0.991 124 Q CA 1.858 57.611 55.803 -0.082 0.000 0.867 124 Q CB -0.497 28.196 28.738 -0.075 0.000 0.911 124 Q HN 0.716 nan 8.270 nan 0.000 0.417 125 D N -1.038 119.325 120.400 -0.063 0.000 2.663 125 D HA 0.105 4.745 4.640 0.001 0.000 0.243 125 D C 0.847 177.128 176.300 -0.033 0.000 1.218 125 D CA 0.508 54.483 54.000 -0.043 0.000 0.846 125 D CB -0.801 39.978 40.800 -0.035 0.000 1.014 125 D HN 0.277 nan 8.370 nan 0.000 0.476 126 G N 0.434 109.215 108.800 -0.032 0.000 2.244 126 G HA2 -0.307 3.653 3.960 0.001 0.000 0.274 126 G HA3 -0.307 3.653 3.960 0.001 0.000 0.274 126 G C 0.433 175.336 174.900 0.005 0.000 1.002 126 G CA 1.120 46.217 45.100 -0.006 0.000 0.740 126 G HN 0.749 nan 8.290 nan 0.000 0.516 127 T N -2.886 111.659 114.554 -0.016 0.000 2.926 127 T HA 0.770 5.120 4.350 0.001 0.000 0.289 127 T C -0.101 174.611 174.700 0.020 0.000 1.054 127 T CA 0.054 62.157 62.100 0.004 0.000 1.015 127 T CB 2.265 71.132 68.868 -0.003 0.000 1.167 127 T HN 0.690 nan 8.240 nan 0.000 0.526 128 S N -1.032 114.722 115.700 0.091 0.000 2.704 128 S HA 0.571 5.042 4.470 0.001 0.000 0.305 128 S C 0.248 174.943 174.600 0.159 0.000 1.107 128 S CA -0.904 57.449 58.200 0.256 0.000 0.993 128 S CB 0.985 64.332 63.200 0.245 0.000 1.110 128 S HN 0.651 nan 8.310 nan 0.000 0.534 129 R N 0.502 121.095 120.500 0.154 0.000 2.509 129 R HA 0.265 4.605 4.340 0.001 0.000 0.297 129 R C -1.102 174.951 176.300 -0.412 0.000 0.951 129 R CA 0.131 56.116 56.100 -0.192 0.000 1.103 129 R CB -0.198 29.908 30.300 -0.324 0.000 1.283 129 R HN 0.492 nan 8.270 nan 0.000 0.534 130 F N 0.730 120.671 119.950 -0.015 0.000 2.436 130 F HA 0.440 4.967 4.527 0.000 0.000 0.340 130 F C 0.437 176.223 175.800 -0.023 0.000 1.113 130 F CA -0.384 57.585 58.000 -0.051 0.000 1.022 130 F CB 1.993 40.914 39.000 -0.131 0.000 1.128 130 F HN -0.359 nan 8.300 nan 0.000 0.466 131 T N 2.291 116.955 114.554 0.184 0.000 2.879 131 T HA 0.406 4.757 4.350 0.001 0.000 0.290 131 T C -1.539 173.252 174.700 0.151 0.000 0.993 131 T CA -0.561 61.617 62.100 0.130 0.000 0.975 131 T CB 1.302 70.221 68.868 0.085 0.000 0.981 131 T HN 0.748 nan 8.240 nan 0.000 0.439 132 C N 4.893 124.297 119.300 0.173 0.000 2.446 132 C HA 0.596 5.057 4.460 0.001 0.000 0.329 132 C C 0.681 175.842 174.990 0.285 0.000 1.166 132 C CA -0.507 58.652 59.018 0.235 0.000 1.341 132 C CB -0.601 27.294 27.740 0.258 0.000 1.970 132 C HN 1.111 nan 8.230 nan 0.000 0.452 133 R N 4.269 124.888 120.500 0.200 0.000 3.651 133 R HA -0.192 4.148 4.340 0.001 0.000 0.292 133 R C 1.249 177.617 176.300 0.112 0.000 1.161 133 R CA 1.054 57.235 56.100 0.135 0.000 0.787 133 R CB -1.968 28.400 30.300 0.112 0.000 1.249 133 R HN 1.905 nan 8.270 nan 0.000 0.476 134 G N -0.075 108.790 108.800 0.108 0.000 2.708 134 G HA2 -0.429 3.531 3.960 0.001 0.000 0.229 134 G HA3 -0.429 3.531 3.960 0.001 0.000 0.229 134 G C 0.118 175.077 174.900 0.098 0.000 1.236 134 G CA 0.604 45.754 45.100 0.084 0.000 0.749 134 G HN 0.368 nan 8.290 nan 0.000 0.515 135 K N 2.509 122.988 120.400 0.132 0.000 2.453 135 K HA 0.351 4.671 4.320 0.001 0.000 0.280 135 K C -2.434 174.250 176.600 0.140 0.000 1.045 135 K CA -0.869 55.508 56.287 0.150 0.000 1.059 135 K CB 0.545 33.183 32.500 0.230 0.000 0.901 135 K HN 0.237 nan 8.250 nan 0.000 0.475 136 P HA 0.072 nan 4.420 nan 0.000 0.271 136 P C -0.499 176.806 177.300 0.009 0.000 1.218 136 P CA -0.046 63.083 63.100 0.049 0.000 0.780 136 P CB 0.563 32.270 31.700 0.012 0.000 0.901 137 I N 1.943 122.520 120.570 0.012 0.000 2.562 137 I HA 0.302 4.472 4.170 0.001 0.000 0.301 137 I C 0.735 176.836 176.117 -0.028 0.000 1.003 137 I CA -0.800 60.462 61.300 -0.063 0.000 1.127 137 I CB 0.794 38.709 38.000 -0.142 0.000 1.304 137 I HN 0.435 nan 8.210 nan 0.000 0.446 138 H N 3.805 122.891 119.070 0.027 0.000 2.690 138 H HA 0.215 4.772 4.556 0.001 0.000 0.365 138 H C 0.157 175.554 175.328 0.114 0.000 1.142 138 H CA 0.340 56.456 56.048 0.114 0.000 1.417 138 H CB 0.643 30.461 29.762 0.093 0.000 1.446 138 H HN 0.391 nan 8.280 nan 0.000 0.599 139 H N 0.911 120.175 119.070 0.324 0.000 2.509 139 H HA 0.151 4.707 4.556 0.000 0.000 0.359 139 H C -0.852 174.661 175.328 0.308 0.000 1.253 139 H CA -0.171 56.054 56.048 0.296 0.000 1.373 139 H CB 1.244 31.168 29.762 0.269 0.000 1.555 139 H HN 0.370 nan 8.280 nan 0.000 0.586 140 F N 1.486 121.561 119.950 0.208 0.000 2.539 140 F HA 0.187 4.714 4.527 0.000 0.000 0.328 140 F C 0.059 175.934 175.800 0.124 0.000 1.148 140 F CA -0.840 57.227 58.000 0.113 0.000 0.940 140 F CB 0.216 39.241 39.000 0.042 0.000 1.194 140 F HN 0.568 nan 8.300 nan 0.000 0.438 141 L N 5.968 126.977 121.223 -0.357 0.000 3.970 141 L HA -0.310 4.030 4.340 0.001 0.000 0.425 141 L C 1.254 178.082 176.870 -0.070 0.000 1.162 141 L CA 1.050 55.701 54.840 -0.315 0.000 0.968 141 L CB -1.704 40.010 42.059 -0.575 0.000 1.896 141 L HN 1.224 nan 8.230 nan 0.000 1.006 142 G N -1.189 107.632 108.800 0.036 0.000 2.166 142 G HA2 -0.406 3.554 3.960 0.001 0.000 0.260 142 G HA3 -0.406 3.554 3.960 0.001 0.000 0.260 142 G C 0.704 175.686 174.900 0.137 0.000 0.986 142 G CA 1.467 46.607 45.100 0.067 0.000 0.683 142 G HN 0.645 nan 8.290 nan 0.000 0.527 143 T N -4.303 110.351 114.554 0.168 0.000 3.138 143 T HA 0.431 4.781 4.350 0.001 0.000 0.245 143 T C 1.273 176.112 174.700 0.231 0.000 0.982 143 T CA 1.098 63.305 62.100 0.178 0.000 1.134 143 T CB 0.066 69.020 68.868 0.142 0.000 1.032 143 T HN 1.291 nan 8.240 nan 0.000 0.442 144 S N 2.199 118.039 115.700 0.234 0.000 3.356 144 S HA -0.156 4.314 4.470 0.001 0.000 0.376 144 S C 1.104 175.756 174.600 0.087 0.000 0.924 144 S CA 0.729 59.019 58.200 0.151 0.000 1.316 144 S CB -1.838 61.410 63.200 0.080 0.000 0.922 144 S HN 1.016 nan 8.310 nan 0.000 0.553 145 T N -2.362 112.217 114.554 0.041 0.000 3.067 145 T HA 0.111 4.461 4.350 0.001 0.000 0.261 145 T C 0.632 175.453 174.700 0.202 0.000 1.110 145 T CA 0.228 62.363 62.100 0.058 0.000 1.113 145 T CB -0.220 68.674 68.868 0.044 0.000 0.917 145 T HN 0.362 nan 8.240 nan 0.000 0.499 146 F N 3.135 123.132 119.950 0.078 0.000 2.626 146 F HA 0.631 5.159 4.527 0.000 0.000 0.374 146 F C 0.860 176.660 175.800 0.000 0.000 1.184 146 F CA -1.168 56.889 58.000 0.095 0.000 1.339 146 F CB -1.651 37.393 39.000 0.073 0.000 1.730 146 F HN 0.193 nan 8.300 nan 0.000 0.650 147 S N -0.460 115.258 115.700 0.031 0.000 2.552 147 S HA 0.251 4.722 4.470 0.001 0.000 0.272 147 S C 0.547 174.887 174.600 -0.433 0.000 1.150 147 S CA -0.583 57.557 58.200 -0.101 0.000 0.849 147 S CB 1.301 64.506 63.200 0.009 0.000 1.113 147 S HN 0.382 nan 8.310 nan 0.000 0.458 148 Q N 0.677 120.281 119.800 -0.327 0.000 2.291 148 Q HA 0.021 4.361 4.340 0.001 0.000 0.206 148 Q C -0.627 174.998 176.000 -0.625 0.000 0.976 148 Q CA 1.345 56.826 55.803 -0.536 0.000 0.875 148 Q CB 0.074 28.771 28.738 -0.068 0.000 0.927 148 Q HN 0.629 nan 8.270 nan 0.000 0.450 149 Y N -1.953 118.237 120.300 -0.183 0.000 2.581 149 Y HA 0.475 5.025 4.550 0.000 0.000 0.345 149 Y C -0.144 175.783 175.900 0.044 0.000 1.036 149 Y CA -0.730 57.316 58.100 -0.091 0.000 1.042 149 Y CB 2.663 41.101 38.460 -0.036 0.000 1.289 149 Y HN -0.339 nan 8.280 nan 0.000 0.471 150 T N 0.759 115.436 114.554 0.205 0.000 2.802 150 T HA 0.692 5.042 4.350 0.001 0.000 0.311 150 T C -2.231 172.540 174.700 0.118 0.000 1.405 150 T CA -0.554 61.697 62.100 0.252 0.000 1.016 150 T CB 1.123 70.147 68.868 0.259 0.000 1.352 150 T HN 0.362 nan 8.240 nan 0.000 0.498 151 V N 3.156 123.127 119.914 0.094 0.000 2.588 151 V HA 0.828 4.948 4.120 0.001 0.000 0.304 151 V C -0.010 176.160 176.094 0.127 0.000 1.042 151 V CA -0.691 61.644 62.300 0.059 0.000 0.877 151 V CB 1.320 33.127 31.823 -0.027 0.000 0.996 151 V HN 0.900 nan 8.190 nan 0.000 0.425 152 V N -0.012 119.948 119.914 0.075 0.000 3.141 152 V HA 0.717 4.837 4.120 0.001 0.000 0.312 152 V C -0.627 175.478 176.094 0.019 0.000 1.157 152 V CA -0.830 61.506 62.300 0.060 0.000 1.041 152 V CB 2.300 34.158 31.823 0.060 0.000 1.071 152 V HN 0.732 nan 8.190 nan 0.000 0.441 153 D N 0.570 120.969 120.400 -0.002 0.000 2.312 153 D HA 0.188 4.829 4.640 0.001 0.000 0.248 153 D C 0.753 177.058 176.300 0.007 0.000 1.086 153 D CA 0.050 54.048 54.000 -0.003 0.000 0.948 153 D CB 2.170 42.954 40.800 -0.027 0.000 1.162 153 D HN 0.924 nan 8.370 nan 0.000 0.446 154 E N 0.740 120.956 120.200 0.027 0.000 2.209 154 E HA -0.172 4.178 4.350 0.001 0.000 0.196 154 E C 1.976 178.579 176.600 0.005 0.000 0.993 154 E CA 0.840 57.258 56.400 0.030 0.000 0.819 154 E CB -0.062 29.680 29.700 0.072 0.000 0.745 154 E HN 0.556 nan 8.360 nan 0.000 0.477 155 I N -2.120 118.441 120.570 -0.014 0.000 2.830 155 I HA -0.023 4.147 4.170 0.001 0.000 0.263 155 I C 1.012 177.101 176.117 -0.048 0.000 1.230 155 I CA 0.686 61.965 61.300 -0.035 0.000 1.480 155 I CB 0.274 38.242 38.000 -0.053 0.000 1.095 155 I HN -0.114 nan 8.210 nan 0.000 0.455 156 S N 0.980 116.656 115.700 -0.040 0.000 2.526 156 S HA 0.459 4.929 4.470 0.001 0.000 0.245 156 S C -0.138 174.446 174.600 -0.027 0.000 1.103 156 S CA -0.330 57.840 58.200 -0.049 0.000 1.095 156 S CB 0.481 63.659 63.200 -0.036 0.000 0.826 156 S HN 0.297 nan 8.310 nan 0.000 0.468 157 V N 1.206 121.108 119.914 -0.019 0.000 2.777 157 V HA 0.830 4.951 4.120 0.001 0.000 0.306 157 V C -1.647 174.446 176.094 -0.002 0.000 1.112 157 V CA -0.565 61.733 62.300 -0.004 0.000 0.917 157 V CB 1.704 33.532 31.823 0.008 0.000 1.018 157 V HN 0.311 nan 8.190 nan 0.000 0.426 158 A N 5.842 128.665 122.820 0.005 0.000 2.343 158 A HA 0.722 5.042 4.320 0.001 0.000 0.316 158 A C -0.613 176.983 177.584 0.019 0.000 1.104 158 A CA -0.764 51.281 52.037 0.013 0.000 0.768 158 A CB 1.412 20.423 19.000 0.018 0.000 1.213 158 A HN 0.853 nan 8.150 nan 0.000 0.456 159 K N 3.757 124.168 120.400 0.018 0.000 2.312 159 K HA 0.449 4.769 4.320 0.001 0.000 0.287 159 K C -0.137 176.477 176.600 0.024 0.000 1.062 159 K CA -0.239 56.059 56.287 0.018 0.000 0.934 159 K CB 0.123 32.632 32.500 0.015 0.000 1.027 159 K HN 0.720 nan 8.250 nan 0.000 0.478 160 I N -0.435 120.152 120.570 0.027 0.000 3.204 160 I HA 0.356 4.527 4.170 0.001 0.000 0.313 160 I C 0.046 176.181 176.117 0.029 0.000 1.082 160 I CA -1.080 60.241 61.300 0.034 0.000 1.033 160 I CB 0.780 38.806 38.000 0.044 0.000 1.304 160 I HN 0.452 nan 8.210 nan 0.000 0.536 161 D N 1.605 122.024 120.400 0.033 0.000 2.531 161 D HA 0.123 4.763 4.640 0.001 0.000 0.239 161 D C 1.035 177.349 176.300 0.022 0.000 1.144 161 D CA 0.669 54.683 54.000 0.024 0.000 0.869 161 D CB 1.540 42.354 40.800 0.023 0.000 1.160 161 D HN 0.688 nan 8.370 nan 0.000 0.484 162 A N 3.795 126.623 122.820 0.014 0.000 2.076 162 A HA -0.049 4.272 4.320 0.001 0.000 0.220 162 A C 1.856 179.447 177.584 0.012 0.000 1.160 162 A CA 1.729 53.773 52.037 0.012 0.000 0.653 162 A CB -0.305 18.699 19.000 0.007 0.000 0.801 162 A HN 0.604 nan 8.150 nan 0.000 0.455 163 A N -0.575 122.251 122.820 0.010 0.000 2.275 163 A HA 0.421 4.742 4.320 0.001 0.000 0.212 163 A C 0.951 178.548 177.584 0.021 0.000 1.201 163 A CA 0.130 52.171 52.037 0.008 0.000 0.843 163 A CB -0.263 18.733 19.000 -0.006 0.000 0.873 163 A HN 0.271 nan 8.150 nan 0.000 0.492 164 S N 2.831 118.554 115.700 0.037 0.000 2.533 164 S HA 0.282 4.752 4.470 0.001 0.000 0.282 164 S C -2.439 172.201 174.600 0.067 0.000 1.304 164 S CA -0.470 57.772 58.200 0.070 0.000 1.063 164 S CB 0.398 63.644 63.200 0.076 0.000 0.881 164 S HN 0.379 nan 8.310 nan 0.000 0.493 165 P HA 0.170 nan 4.420 nan 0.000 0.268 165 P C 0.627 177.961 177.300 0.057 0.000 1.541 165 P CA -0.245 62.901 63.100 0.076 0.000 1.093 165 P CB 0.202 31.967 31.700 0.107 0.000 1.551 166 L N 2.470 123.718 121.223 0.041 0.000 2.089 166 L HA -0.211 4.129 4.340 0.001 0.000 0.213 166 L C 2.382 179.269 176.870 0.027 0.000 1.079 166 L CA 1.692 56.551 54.840 0.032 0.000 0.758 166 L CB -0.973 41.105 42.059 0.033 0.000 0.891 166 L HN 0.355 nan 8.230 nan 0.000 0.433 167 E N 1.055 121.274 120.200 0.032 0.000 2.515 167 E HA -0.190 4.160 4.350 0.001 0.000 0.201 167 E C 1.236 177.838 176.600 0.003 0.000 1.071 167 E CA 1.076 57.491 56.400 0.026 0.000 0.880 167 E CB 0.079 29.796 29.700 0.028 0.000 0.828 167 E HN 0.563 nan 8.360 nan 0.000 0.540 168 K N -0.163 120.225 120.400 -0.019 0.000 2.485 168 K HA 0.072 4.392 4.320 0.001 0.000 0.200 168 K C 1.925 178.398 176.600 -0.213 0.000 1.352 168 K CA 0.757 56.987 56.287 -0.094 0.000 0.953 168 K CB 0.544 33.019 32.500 -0.041 0.000 1.387 168 K HN 0.062 nan 8.250 nan 0.000 0.512 169 V N 0.628 120.440 119.914 -0.170 0.000 3.444 169 V HA -0.129 3.992 4.120 0.001 0.000 0.271 169 V C 2.123 178.183 176.094 -0.056 0.000 1.188 169 V CA 1.049 63.242 62.300 -0.177 0.000 1.168 169 V CB -1.536 30.247 31.823 -0.067 0.000 0.810 169 V HN 0.454 nan 8.190 nan 0.000 0.500 170 C N -0.853 118.432 119.300 -0.025 0.000 2.448 170 C HA 0.135 4.595 4.460 0.001 0.000 0.280 170 C C 2.333 177.345 174.990 0.037 0.000 1.398 170 C CA 0.233 59.266 59.018 0.025 0.000 1.774 170 C CB -1.704 26.059 27.740 0.039 0.000 1.888 170 C HN 0.545 nan 8.230 nan 0.000 0.519 171 L N 0.740 121.962 121.223 -0.001 0.000 2.275 171 L HA 0.000 4.341 4.340 0.001 0.000 0.215 171 L C 2.583 179.535 176.870 0.137 0.000 1.119 171 L CA 1.250 56.112 54.840 0.036 0.000 0.790 171 L CB -0.427 41.619 42.059 -0.022 0.000 0.919 171 L HN 0.326 nan 8.230 nan 0.000 0.443 172 I N -0.345 120.298 120.570 0.122 0.000 2.928 172 I HA -0.103 4.067 4.170 0.001 0.000 0.266 172 I C 2.432 178.763 176.117 0.356 0.000 1.234 172 I CA 0.767 62.220 61.300 0.256 0.000 1.483 172 I CB -0.502 37.599 38.000 0.168 0.000 1.097 172 I HN 0.223 nan 8.210 nan 0.000 0.455 173 G N -0.426 108.543 108.800 0.281 0.000 2.471 173 G HA2 -0.205 3.755 3.960 0.001 0.000 0.219 173 G HA3 -0.205 3.755 3.960 0.001 0.000 0.219 173 G C 1.230 176.483 174.900 0.588 0.000 1.125 173 G CA 1.078 46.376 45.100 0.330 0.000 0.775 173 G HN 0.509 nan 8.290 nan 0.000 0.548 174 C N -2.672 116.958 119.300 0.550 0.000 3.301 174 C HA 0.477 4.937 4.460 0.001 0.000 0.172 174 C C 2.866 178.090 174.990 0.390 0.000 2.629 174 C CA 1.537 60.951 59.018 0.660 0.000 0.959 174 C CB -0.466 27.404 27.740 0.217 0.000 1.292 174 C HN 0.440 nan 8.230 nan 0.000 0.693 175 G N 1.286 110.206 108.800 0.200 0.000 2.766 175 G HA2 -0.358 3.602 3.960 0.001 0.000 0.222 175 G HA3 -0.358 3.602 3.960 0.001 0.000 0.222 175 G C 1.320 176.282 174.900 0.102 0.000 1.225 175 G CA 1.957 47.134 45.100 0.128 0.000 0.784 175 G HN 0.729 nan 8.290 nan 0.000 0.631 176 F N 2.331 122.274 119.950 -0.011 0.000 2.046 176 F HA -0.134 4.394 4.527 0.001 0.000 0.297 176 F C 3.029 178.765 175.800 -0.107 0.000 1.123 176 F CA 2.236 60.179 58.000 -0.094 0.000 1.199 176 F CB -0.714 38.172 39.000 -0.191 0.000 0.972 176 F HN 0.194 nan 8.300 nan 0.000 0.474 177 S N -0.205 115.227 115.700 -0.447 0.000 2.383 177 S HA -0.225 4.245 4.470 0.001 0.000 0.229 177 S C 1.918 176.217 174.600 -0.502 0.000 1.030 177 S CA 1.810 59.660 58.200 -0.583 0.000 1.002 177 S CB -1.039 61.814 63.200 -0.578 0.000 0.829 177 S HN 0.546 nan 8.310 nan 0.000 0.467 178 T N 1.696 116.042 114.554 -0.347 0.000 2.737 178 T HA -0.020 4.330 4.350 0.001 0.000 0.265 178 T C 2.125 176.683 174.700 -0.237 0.000 1.038 178 T CA 1.352 63.328 62.100 -0.208 0.000 1.144 178 T CB -0.890 68.022 68.868 0.073 0.000 0.866 178 T HN 0.561 nan 8.240 nan 0.000 0.434 179 G N -0.110 108.553 108.800 -0.229 0.000 2.434 179 G HA2 -0.216 3.745 3.960 0.001 0.000 0.214 179 G HA3 -0.216 3.745 3.960 0.001 0.000 0.214 179 G C 1.381 176.086 174.900 -0.324 0.000 1.202 179 G CA 0.577 45.531 45.100 -0.244 0.000 0.788 179 G HN 0.503 nan 8.290 nan 0.000 0.539 180 Y N 1.970 121.920 120.300 -0.582 0.000 2.207 180 Y HA -0.091 4.459 4.550 0.000 0.000 0.287 180 Y C 2.764 178.407 175.900 -0.428 0.000 1.156 180 Y CA 1.698 59.472 58.100 -0.543 0.000 1.182 180 Y CB -0.283 37.607 38.460 -0.949 0.000 0.979 180 Y HN 0.153 nan 8.280 nan 0.000 0.521 181 G N -1.554 107.013 108.800 -0.389 0.000 2.394 181 G HA2 -0.210 3.750 3.960 0.001 0.000 0.214 181 G HA3 -0.210 3.750 3.960 0.001 0.000 0.214 181 G C 1.844 176.409 174.900 -0.557 0.000 1.176 181 G CA 0.871 45.429 45.100 -0.904 0.000 0.786 181 G HN 0.405 nan 8.290 nan 0.000 0.533 182 S N 1.068 116.544 115.700 -0.373 0.000 2.383 182 S HA -0.070 4.400 4.470 0.001 0.000 0.229 182 S C 2.705 177.250 174.600 -0.093 0.000 1.030 182 S CA 1.306 59.401 58.200 -0.175 0.000 1.002 182 S CB -0.320 62.819 63.200 -0.101 0.000 0.829 182 S HN 0.601 nan 8.310 nan 0.000 0.467 183 A N 1.271 123.900 122.820 -0.319 0.000 1.832 183 A HA -0.022 4.298 4.320 0.001 0.000 0.214 183 A C 2.450 179.887 177.584 -0.245 0.000 1.204 183 A CA 1.770 53.619 52.037 -0.313 0.000 0.606 183 A CB -0.986 17.712 19.000 -0.504 0.000 0.849 183 A HN 0.542 nan 8.150 nan 0.000 0.445 184 V N -2.402 117.300 119.914 -0.353 0.000 2.725 184 V HA 0.065 4.185 4.120 0.001 0.000 0.247 184 V C 2.116 178.087 176.094 -0.205 0.000 1.058 184 V CA 2.310 64.437 62.300 -0.289 0.000 1.080 184 V CB -0.538 31.084 31.823 -0.335 0.000 0.713 184 V HN 0.418 nan 8.190 nan 0.000 0.465 185 K N 0.739 120.979 120.400 -0.268 0.000 2.078 185 K HA 0.177 4.497 4.320 0.001 0.000 0.203 185 K C 1.834 178.344 176.600 -0.150 0.000 1.043 185 K CA 1.798 57.946 56.287 -0.231 0.000 0.960 185 K CB -0.330 31.884 32.500 -0.478 0.000 0.761 185 K HN 0.304 nan 8.250 nan 0.000 0.448 186 V N 0.941 120.761 119.914 -0.157 0.000 2.256 186 V HA -0.055 4.065 4.120 0.001 0.000 0.240 186 V C 2.318 178.419 176.094 0.010 0.000 1.036 186 V CA 1.953 64.217 62.300 -0.060 0.000 1.008 186 V CB -0.809 30.985 31.823 -0.049 0.000 0.648 186 V HN 0.441 nan 8.190 nan 0.000 0.453 187 A N -1.327 121.527 122.820 0.056 0.000 1.968 187 A HA -0.096 4.224 4.320 0.001 0.000 0.217 187 A C 1.240 178.827 177.584 0.005 0.000 1.169 187 A CA 1.080 53.178 52.037 0.102 0.000 0.638 187 A CB -0.365 18.735 19.000 0.167 0.000 0.812 187 A HN 0.609 nan 8.150 nan 0.000 0.446 188 K N -0.814 119.514 120.400 -0.121 0.000 3.239 188 K HA -0.106 4.214 4.320 0.001 0.000 0.270 188 K C -0.484 175.869 176.600 -0.412 0.000 1.049 188 K CA 0.301 56.489 56.287 -0.167 0.000 0.769 188 K CB -2.167 30.315 32.500 -0.030 0.000 1.305 188 K HN 0.266 nan 8.250 nan 0.000 0.469 189 V N 1.507 121.001 119.914 -0.700 0.000 2.752 189 V HA -0.088 4.032 4.120 0.001 0.000 0.306 189 V C 1.349 177.168 176.094 -0.458 0.000 1.099 189 V CA 1.032 62.674 62.300 -1.096 0.000 1.240 189 V CB 0.718 32.180 31.823 -0.600 0.000 0.887 189 V HN 0.525 nan 8.190 nan 0.000 0.499 190 T N 2.522 116.945 114.554 -0.217 0.000 2.943 190 T HA 0.515 4.865 4.350 0.001 0.000 0.284 190 T C -0.351 174.373 174.700 0.039 0.000 1.015 190 T CA -0.837 61.276 62.100 0.022 0.000 1.042 190 T CB 1.414 70.383 68.868 0.169 0.000 1.055 190 T HN 0.564 nan 8.240 nan 0.000 0.500 191 Q N 0.250 120.067 119.800 0.029 0.000 2.300 191 Q HA 0.406 4.746 4.340 0.001 0.000 0.280 191 Q C 1.444 177.474 176.000 0.049 0.000 1.033 191 Q CA 1.760 57.581 55.803 0.029 0.000 0.903 191 Q CB -0.290 28.460 28.738 0.021 0.000 1.195 191 Q HN 1.288 nan 8.270 nan 0.000 0.386 192 G N 2.349 111.178 108.800 0.048 0.000 2.179 192 G HA2 -0.315 3.646 3.960 0.001 0.000 0.260 192 G HA3 -0.315 3.646 3.960 0.001 0.000 0.260 192 G C 0.157 175.105 174.900 0.080 0.000 0.977 192 G CA 0.487 45.619 45.100 0.053 0.000 0.641 192 G HN 1.073 nan 8.290 nan 0.000 0.533 193 S N -0.549 115.226 115.700 0.125 0.000 2.608 193 S HA 0.625 5.095 4.470 0.001 0.000 0.261 193 S C 0.129 174.831 174.600 0.170 0.000 1.314 193 S CA 0.595 58.910 58.200 0.191 0.000 0.992 193 S CB 1.730 65.170 63.200 0.399 0.000 0.935 193 S HN 0.545 nan 8.310 nan 0.000 0.564 194 T N 1.555 116.214 114.554 0.174 0.000 2.758 194 T HA 0.526 4.877 4.350 0.001 0.000 0.285 194 T C -0.423 174.397 174.700 0.201 0.000 0.981 194 T CA -0.458 61.724 62.100 0.138 0.000 0.965 194 T CB -0.191 68.726 68.868 0.083 0.000 0.927 194 T HN 0.772 nan 8.240 nan 0.000 0.448 195 C N 2.649 122.077 119.300 0.213 0.000 2.562 195 C HA 0.983 5.443 4.460 0.001 0.000 0.332 195 C C 0.316 175.442 174.990 0.227 0.000 1.201 195 C CA -0.891 58.304 59.018 0.295 0.000 1.803 195 C CB 0.883 28.846 27.740 0.373 0.000 2.328 195 C HN 0.982 nan 8.230 nan 0.000 0.500 196 A N 1.252 124.243 122.820 0.285 0.000 2.408 196 A HA 0.742 5.062 4.320 0.001 0.000 0.295 196 A C -1.265 176.565 177.584 0.410 0.000 1.040 196 A CA -0.257 51.923 52.037 0.239 0.000 0.707 196 A CB 0.891 20.008 19.000 0.196 0.000 1.235 196 A HN 0.737 nan 8.150 nan 0.000 0.418 197 V N 2.502 122.591 119.914 0.292 0.000 2.384 197 V HA 0.455 4.575 4.120 0.001 0.000 0.287 197 V C -1.017 175.220 176.094 0.240 0.000 1.020 197 V CA -0.356 62.152 62.300 0.346 0.000 0.850 197 V CB 0.990 32.907 31.823 0.158 0.000 0.987 197 V HN 0.708 nan 8.190 nan 0.000 0.436 198 F N 3.260 123.303 119.950 0.155 0.000 2.390 198 F HA 0.702 5.229 4.527 0.001 0.000 0.361 198 F C 0.933 176.803 175.800 0.116 0.000 1.124 198 F CA 0.059 58.132 58.000 0.121 0.000 1.149 198 F CB 1.158 40.225 39.000 0.112 0.000 1.160 198 F HN 0.809 nan 8.300 nan 0.000 0.501 199 G N 4.233 113.148 108.800 0.191 0.000 3.338 199 G HA2 -0.103 3.857 3.960 0.001 0.000 0.686 199 G HA3 -0.103 3.857 3.960 0.001 0.000 0.686 199 G C -1.022 173.951 174.900 0.121 0.000 1.053 199 G CA -1.119 44.076 45.100 0.158 0.000 0.852 199 G HN 0.673 nan 8.290 nan 0.000 0.545 200 L N 2.793 124.081 121.223 0.108 0.000 2.892 200 L HA 0.533 4.873 4.340 0.001 0.000 0.251 200 L C 1.342 178.256 176.870 0.074 0.000 1.339 200 L CA -0.049 54.849 54.840 0.096 0.000 0.900 200 L CB 0.325 42.464 42.059 0.132 0.000 1.246 200 L HN 0.783 nan 8.230 nan 0.000 0.524 201 G N -0.507 108.331 108.800 0.063 0.000 2.583 201 G HA2 0.402 4.363 3.960 0.001 0.000 0.280 201 G HA3 0.402 4.363 3.960 0.001 0.000 0.280 201 G C 0.999 175.926 174.900 0.044 0.000 1.376 201 G CA 0.136 45.263 45.100 0.045 0.000 1.043 201 G HN 0.277 nan 8.290 nan 0.000 0.538 202 G N -0.320 108.501 108.800 0.035 0.000 2.469 202 G HA2 -0.017 3.943 3.960 0.001 0.000 0.220 202 G HA3 -0.017 3.943 3.960 0.001 0.000 0.220 202 G C 1.813 176.744 174.900 0.052 0.000 1.136 202 G CA 2.011 47.138 45.100 0.045 0.000 0.759 202 G HN 0.907 nan 8.290 nan 0.000 0.562 203 A N 0.628 123.473 122.820 0.041 0.000 1.874 203 A HA 0.309 4.629 4.320 0.001 0.000 0.214 203 A C 2.729 180.312 177.584 -0.000 0.000 1.189 203 A CA 1.788 53.839 52.037 0.023 0.000 0.615 203 A CB -1.027 17.995 19.000 0.037 0.000 0.830 203 A HN 0.505 nan 8.150 nan 0.000 0.443 204 G N 0.253 109.067 108.800 0.024 0.000 2.446 204 G HA2 -0.219 3.741 3.960 0.001 0.000 0.217 204 G HA3 -0.219 3.741 3.960 0.001 0.000 0.217 204 G C 1.541 176.440 174.900 -0.000 0.000 1.168 204 G CA 1.155 46.266 45.100 0.018 0.000 0.771 204 G HN 0.416 nan 8.290 nan 0.000 0.551 205 L N 0.792 122.035 121.223 0.032 0.000 2.079 205 L HA -0.104 4.237 4.340 0.001 0.000 0.210 205 L C 3.147 180.045 176.870 0.046 0.000 1.081 205 L CA 1.282 56.150 54.840 0.047 0.000 0.752 205 L CB -0.372 41.729 42.059 0.069 0.000 0.896 205 L HN 0.189 nan 8.230 nan 0.000 0.433 206 S N -0.641 115.085 115.700 0.044 0.000 2.387 206 S HA -0.100 4.370 4.470 0.001 0.000 0.226 206 S C 2.048 176.604 174.600 -0.074 0.000 1.026 206 S CA 0.855 59.088 58.200 0.056 0.000 0.972 206 S CB -0.086 63.134 63.200 0.034 0.000 0.814 206 S HN 0.158 nan 8.310 nan 0.000 0.477 207 V N 2.286 122.096 119.914 -0.173 0.000 2.407 207 V HA -0.154 3.966 4.120 0.001 0.000 0.248 207 V C 2.032 177.927 176.094 -0.331 0.000 1.055 207 V CA 1.413 63.486 62.300 -0.379 0.000 1.049 207 V CB -0.671 30.838 31.823 -0.524 0.000 0.662 207 V HN 0.464 nan 8.190 nan 0.000 0.455 208 I N -0.763 119.707 120.570 -0.166 0.000 2.226 208 I HA -0.316 3.855 4.170 0.001 0.000 0.245 208 I C 2.527 178.616 176.117 -0.048 0.000 1.100 208 I CA 1.836 63.085 61.300 -0.086 0.000 1.374 208 I CB -0.328 37.662 38.000 -0.016 0.000 1.057 208 I HN 0.279 nan 8.210 nan 0.000 0.413 209 M N 0.321 119.930 119.600 0.015 0.000 2.108 209 M HA -0.153 4.327 4.480 0.001 0.000 0.261 209 M C 2.381 178.687 176.300 0.010 0.000 1.066 209 M CA 2.096 57.463 55.300 0.111 0.000 1.107 209 M CB -0.866 31.907 32.600 0.288 0.000 1.356 209 M HN 0.383 nan 8.290 nan 0.000 0.406 210 G N -0.436 108.257 108.800 -0.179 0.000 2.421 210 G HA2 -0.204 3.756 3.960 0.001 0.000 0.216 210 G HA3 -0.204 3.756 3.960 0.001 0.000 0.216 210 G C 1.504 176.197 174.900 -0.345 0.000 1.171 210 G CA 1.053 45.843 45.100 -0.517 0.000 0.775 210 G HN 0.472 nan 8.290 nan 0.000 0.543 211 C N 0.077 119.230 119.300 -0.246 0.000 2.432 211 C HA 0.035 4.495 4.460 0.001 0.000 0.277 211 C C 2.728 177.666 174.990 -0.087 0.000 1.249 211 C CA 1.195 60.123 59.018 -0.152 0.000 1.725 211 C CB -0.686 27.010 27.740 -0.074 0.000 2.028 211 C HN 0.553 nan 8.230 nan 0.000 0.477 212 K N 1.061 121.432 120.400 -0.049 0.000 2.063 212 K HA -0.157 4.163 4.320 0.001 0.000 0.208 212 K C 2.113 178.712 176.600 -0.002 0.000 1.048 212 K CA 1.642 57.928 56.287 -0.003 0.000 0.928 212 K CB -0.295 32.224 32.500 0.032 0.000 0.713 212 K HN 0.429 nan 8.250 nan 0.000 0.442 213 A N 0.900 123.709 122.820 -0.018 0.000 1.902 213 A HA -0.087 4.233 4.320 0.001 0.000 0.217 213 A C 2.271 179.830 177.584 -0.041 0.000 1.181 213 A CA 1.796 53.834 52.037 0.001 0.000 0.623 213 A CB -0.727 18.266 19.000 -0.011 0.000 0.818 213 A HN 0.468 nan 8.150 nan 0.000 0.443 214 A N -1.952 120.804 122.820 -0.107 0.000 2.067 214 A HA 0.336 4.657 4.320 0.001 0.000 0.219 214 A C 1.909 179.460 177.584 -0.056 0.000 1.158 214 A CA 1.622 53.594 52.037 -0.109 0.000 0.661 214 A CB -0.835 18.055 19.000 -0.184 0.000 0.801 214 A HN 1.951 nan 8.150 nan 0.000 0.452 215 G N -2.520 106.262 108.800 -0.031 0.000 2.148 215 G HA2 0.177 4.137 3.960 0.001 0.000 0.203 215 G HA3 0.177 4.137 3.960 0.001 0.000 0.203 215 G C 0.333 175.240 174.900 0.012 0.000 0.993 215 G CA 0.109 45.208 45.100 -0.002 0.000 0.661 215 G HN 1.594 nan 8.290 nan 0.000 0.518 216 A N 0.374 123.198 122.820 0.006 0.000 2.553 216 A HA 0.605 4.926 4.320 0.001 0.000 0.258 216 A C 1.720 179.332 177.584 0.047 0.000 1.069 216 A CA 1.343 53.407 52.037 0.043 0.000 0.767 216 A CB 0.209 19.239 19.000 0.051 0.000 0.997 216 A HN 1.880 nan 8.150 nan 0.000 0.512 217 A N 3.023 125.876 122.820 0.055 0.000 2.209 217 A HA 0.165 4.486 4.320 0.001 0.000 0.212 217 A C 1.199 178.808 177.584 0.043 0.000 1.158 217 A CA 1.253 53.316 52.037 0.044 0.000 0.742 217 A CB -0.070 18.955 19.000 0.042 0.000 0.790 217 A HN 0.830 nan 8.150 nan 0.000 0.472 218 R N -0.785 119.747 120.500 0.054 0.000 2.523 218 R HA 0.553 4.893 4.340 0.001 0.000 0.278 218 R C -2.164 174.173 176.300 0.061 0.000 1.150 218 R CA -0.443 55.685 56.100 0.047 0.000 0.987 218 R CB 0.957 31.283 30.300 0.042 0.000 1.232 218 R HN 0.182 nan 8.270 nan 0.000 0.424 219 I N 6.714 127.311 120.570 0.044 0.000 2.466 219 I HA 0.331 4.501 4.170 0.001 0.000 0.279 219 I C -0.183 175.947 176.117 0.021 0.000 1.033 219 I CA -0.580 60.752 61.300 0.053 0.000 1.123 219 I CB 1.603 39.627 38.000 0.040 0.000 1.237 219 I HN 0.450 nan 8.210 nan 0.000 0.460 220 I N 4.932 125.514 120.570 0.021 0.000 2.416 220 I HA 0.347 4.517 4.170 0.001 0.000 0.288 220 I C 0.961 177.044 176.117 -0.057 0.000 1.051 220 I CA -0.147 61.130 61.300 -0.040 0.000 1.375 220 I CB 0.990 38.959 38.000 -0.051 0.000 1.407 220 I HN 0.580 nan 8.210 nan 0.000 0.516 221 G N 5.862 114.590 108.800 -0.121 0.000 2.335 221 G HA2 0.554 4.515 3.960 0.001 0.000 0.316 221 G HA3 0.554 4.515 3.960 0.001 0.000 0.316 221 G C -0.752 174.027 174.900 -0.202 0.000 1.129 221 G CA -0.294 44.738 45.100 -0.113 0.000 0.899 221 G HN 0.375 nan 8.290 nan 0.000 0.448 222 V N 3.412 123.212 119.914 -0.190 0.000 2.448 222 V HA 0.588 4.709 4.120 0.001 0.000 0.295 222 V C -0.708 175.358 176.094 -0.046 0.000 1.025 222 V CA -0.650 61.492 62.300 -0.264 0.000 0.859 222 V CB 1.665 33.029 31.823 -0.765 0.000 0.988 222 V HN 0.789 nan 8.190 nan 0.000 0.431 223 D N 2.488 122.988 120.400 0.166 0.000 2.663 223 D HA 0.322 4.963 4.640 0.001 0.000 0.233 223 D C 0.343 176.770 176.300 0.213 0.000 1.240 223 D CA -0.466 53.665 54.000 0.217 0.000 0.774 223 D CB 2.497 43.470 40.800 0.287 0.000 1.443 223 D HN 0.493 nan 8.370 nan 0.000 0.441 224 I N -0.585 120.050 120.570 0.108 0.000 3.684 224 I HA 0.284 4.454 4.170 0.001 0.000 0.304 224 I C 0.366 176.470 176.117 -0.021 0.000 1.278 224 I CA -0.022 61.320 61.300 0.070 0.000 1.272 224 I CB -0.019 38.023 38.000 0.070 0.000 1.029 224 I HN -0.054 nan 8.210 nan 0.000 0.458 225 N N 2.821 121.461 118.700 -0.099 0.000 2.626 225 N HA 0.138 4.879 4.740 0.001 0.000 0.242 225 N C 0.880 176.082 175.510 -0.514 0.000 1.005 225 N CA -0.533 52.397 53.050 -0.200 0.000 0.905 225 N CB 1.155 39.570 38.487 -0.120 0.000 1.128 225 N HN 0.359 nan 8.380 nan 0.000 0.512 226 K N 1.527 121.535 120.400 -0.654 0.000 2.281 226 K HA -0.127 4.193 4.320 0.001 0.000 0.203 226 K C -0.040 176.078 176.600 -0.803 0.000 1.046 226 K CA 1.183 56.748 56.287 -1.203 0.000 0.938 226 K CB 0.174 32.362 32.500 -0.520 0.000 0.737 226 K HN 0.248 nan 8.250 nan 0.000 0.458 227 D N 1.425 121.580 120.400 -0.408 0.000 2.263 227 D HA -0.096 4.544 4.640 0.001 0.000 0.208 227 D C 1.300 177.506 176.300 -0.157 0.000 0.971 227 D CA 0.874 54.751 54.000 -0.205 0.000 0.867 227 D CB 0.077 40.806 40.800 -0.119 0.000 0.929 227 D HN 0.231 nan 8.370 nan 0.000 0.492 228 K N 0.101 120.365 120.400 -0.226 0.000 2.418 228 K HA 0.022 4.343 4.320 0.001 0.000 0.195 228 K C 1.666 178.364 176.600 0.163 0.000 1.035 228 K CA 0.038 56.306 56.287 -0.031 0.000 1.003 228 K CB -0.266 32.238 32.500 0.006 0.000 0.793 228 K HN 0.175 nan 8.250 nan 0.000 0.494 229 F N 1.552 121.512 119.950 0.016 0.000 2.134 229 F HA -0.083 4.444 4.527 0.000 0.000 0.299 229 F C 2.456 178.266 175.800 0.017 0.000 1.097 229 F CA 0.459 58.469 58.000 0.015 0.000 1.264 229 F CB -1.474 37.535 39.000 0.015 0.000 1.001 229 F HN -0.007 nan 8.300 nan 0.000 0.479 230 A N 0.028 122.969 122.820 0.201 0.000 1.865 230 A HA -0.282 4.038 4.320 0.001 0.000 0.217 230 A C 2.310 179.951 177.584 0.096 0.000 1.191 230 A CA 2.249 54.357 52.037 0.119 0.000 0.623 230 A CB -0.883 18.164 19.000 0.077 0.000 0.826 230 A HN 0.314 nan 8.150 nan 0.000 0.444 231 K N -0.532 119.922 120.400 0.091 0.000 2.057 231 K HA -0.019 4.301 4.320 0.001 0.000 0.207 231 K C 2.149 178.800 176.600 0.084 0.000 1.049 231 K CA 1.266 57.599 56.287 0.077 0.000 0.931 231 K CB -0.366 32.174 32.500 0.068 0.000 0.714 231 K HN 0.391 nan 8.250 nan 0.000 0.440 232 A N 1.253 124.138 122.820 0.107 0.000 1.865 232 A HA -0.233 4.087 4.320 0.001 0.000 0.217 232 A C 1.903 179.525 177.584 0.065 0.000 1.191 232 A CA 1.987 54.080 52.037 0.092 0.000 0.623 232 A CB -0.471 18.601 19.000 0.119 0.000 0.826 232 A HN 0.304 nan 8.150 nan 0.000 0.444 233 K N -0.683 119.755 120.400 0.064 0.000 2.148 233 K HA -0.150 4.170 4.320 0.001 0.000 0.204 233 K C 2.104 178.731 176.600 0.046 0.000 1.050 233 K CA 1.290 57.602 56.287 0.041 0.000 0.942 233 K CB -0.112 32.410 32.500 0.037 0.000 0.724 233 K HN 0.721 nan 8.250 nan 0.000 0.446 234 E N 1.018 121.251 120.200 0.055 0.000 2.077 234 E HA -0.172 4.178 4.350 0.001 0.000 0.193 234 E C 1.727 178.362 176.600 0.057 0.000 0.989 234 E CA 1.588 58.020 56.400 0.053 0.000 0.800 234 E CB 0.143 29.876 29.700 0.054 0.000 0.746 234 E HN 0.217 nan 8.360 nan 0.000 0.452 235 V N -3.266 116.686 119.914 0.065 0.000 3.573 235 V HA 0.335 4.455 4.120 0.001 0.000 0.270 235 V C 1.225 177.361 176.094 0.069 0.000 1.221 235 V CA 0.972 63.317 62.300 0.076 0.000 1.163 235 V CB 0.297 32.172 31.823 0.086 0.000 0.847 235 V HN 0.391 nan 8.190 nan 0.000 0.468 236 G N -0.787 108.044 108.800 0.053 0.000 2.672 236 G HA2 0.113 4.073 3.960 0.001 0.000 0.197 236 G HA3 0.113 4.073 3.960 0.001 0.000 0.197 236 G C 0.410 175.328 174.900 0.029 0.000 0.995 236 G CA -0.034 45.092 45.100 0.043 0.000 0.754 236 G HN 1.342 nan 8.290 nan 0.000 0.505 237 A N 1.342 124.176 122.820 0.024 0.000 2.520 237 A HA 0.540 4.860 4.320 0.001 0.000 0.245 237 A C 1.657 179.240 177.584 -0.002 0.000 1.072 237 A CA 1.572 53.613 52.037 0.006 0.000 0.761 237 A CB 0.210 19.206 19.000 -0.007 0.000 1.004 237 A HN 1.287 nan 8.150 nan 0.000 0.499 238 T N -0.582 113.969 114.554 -0.006 0.000 3.088 238 T HA 0.225 4.575 4.350 0.001 0.000 0.259 238 T C 0.325 175.009 174.700 -0.028 0.000 1.122 238 T CA 0.818 62.914 62.100 -0.007 0.000 1.095 238 T CB -0.487 68.383 68.868 0.004 0.000 0.930 238 T HN 0.963 nan 8.240 nan 0.000 0.508 239 E N -1.166 118.998 120.200 -0.059 0.000 2.389 239 E HA 0.407 4.758 4.350 0.001 0.000 0.281 239 E C -2.016 174.467 176.600 -0.195 0.000 1.111 239 E CA -1.109 55.229 56.400 -0.103 0.000 0.869 239 E CB 0.506 30.160 29.700 -0.077 0.000 1.259 239 E HN 0.138 nan 8.360 nan 0.000 0.434 240 C N 1.028 120.126 119.300 -0.337 0.000 2.712 240 C HA 0.843 5.303 4.460 0.001 0.000 0.308 240 C C -0.359 174.244 174.990 -0.645 0.000 1.201 240 C CA -0.467 58.152 59.018 -0.665 0.000 1.554 240 C CB 1.264 28.204 27.740 -1.334 0.000 2.117 240 C HN 0.628 nan 8.230 nan 0.000 0.480 241 V N 0.832 120.422 119.914 -0.539 0.000 2.876 241 V HA 0.735 4.856 4.120 0.001 0.000 0.312 241 V C -1.017 175.110 176.094 0.055 0.000 1.085 241 V CA -0.401 61.803 62.300 -0.160 0.000 0.945 241 V CB 2.046 33.802 31.823 -0.111 0.000 1.017 241 V HN 0.849 nan 8.190 nan 0.000 0.428 242 N N 3.621 122.529 118.700 0.347 0.000 2.518 242 N HA 0.523 5.264 4.740 0.001 0.000 0.254 242 N C -2.074 173.644 175.510 0.346 0.000 0.979 242 N CA -2.151 51.137 53.050 0.397 0.000 0.930 242 N CB 2.169 40.895 38.487 0.398 0.000 1.152 242 N HN 0.379 nan 8.380 nan 0.000 0.505 243 P HA -0.227 nan 4.420 nan 0.000 0.217 243 P C 0.999 178.449 177.300 0.249 0.000 1.158 243 P CA 1.709 64.926 63.100 0.194 0.000 0.887 243 P CB 0.181 31.952 31.700 0.118 0.000 0.792 244 Q N -1.239 118.667 119.800 0.177 0.000 2.515 244 Q HA -0.111 4.229 4.340 0.001 0.000 0.212 244 Q C 0.585 176.643 176.000 0.097 0.000 0.970 244 Q CA 1.113 56.991 55.803 0.125 0.000 0.941 244 Q CB -0.701 28.086 28.738 0.081 0.000 0.998 244 Q HN 0.229 nan 8.270 nan 0.000 0.518 245 D N -0.038 120.423 120.400 0.103 0.000 2.323 245 D HA 0.038 4.678 4.640 0.001 0.000 0.209 245 D C -0.599 175.552 176.300 -0.248 0.000 0.973 245 D CA 0.539 54.469 54.000 -0.118 0.000 0.874 245 D CB 0.167 40.799 40.800 -0.280 0.000 0.930 245 D HN 0.270 nan 8.370 nan 0.000 0.521 246 Y N -0.002 120.314 120.300 0.027 0.000 2.387 246 Y HA 0.342 4.893 4.550 0.000 0.000 0.336 246 Y C 1.301 177.212 175.900 0.019 0.000 1.067 246 Y CA -0.884 57.228 58.100 0.019 0.000 1.114 246 Y CB 1.299 39.768 38.460 0.015 0.000 1.208 246 Y HN -0.379 nan 8.280 nan 0.000 0.458 247 K N 1.512 122.006 120.400 0.157 0.000 2.525 247 K HA 0.008 4.328 4.320 0.001 0.000 0.192 247 K C -0.253 176.400 176.600 0.089 0.000 1.029 247 K CA 0.409 56.752 56.287 0.094 0.000 1.029 247 K CB 0.016 32.552 32.500 0.060 0.000 0.814 247 K HN 0.567 nan 8.250 nan 0.000 0.503 248 K N 0.248 120.716 120.400 0.113 0.000 2.482 248 K HA 0.385 4.705 4.320 0.001 0.000 0.257 248 K C -2.994 173.635 176.600 0.048 0.000 0.969 248 K CA -2.275 54.051 56.287 0.065 0.000 0.842 248 K CB 1.196 33.723 32.500 0.046 0.000 1.359 248 K HN -0.324 nan 8.250 nan 0.000 0.441 249 P HA -0.107 nan 4.420 nan 0.000 0.263 249 P C 0.577 177.867 177.300 -0.016 0.000 1.168 249 P CA -0.063 63.046 63.100 0.015 0.000 0.759 249 P CB 0.407 32.111 31.700 0.006 0.000 0.782 250 I N 3.062 123.630 120.570 -0.002 0.000 2.335 250 I HA -0.286 3.884 4.170 0.001 0.000 0.251 250 I C 2.374 178.479 176.117 -0.021 0.000 1.129 250 I CA 1.583 62.858 61.300 -0.042 0.000 1.402 250 I CB -0.583 37.434 38.000 0.028 0.000 1.069 250 I HN 0.383 nan 8.210 nan 0.000 0.424 251 Q N 0.121 119.933 119.800 0.019 0.000 2.124 251 Q HA -0.246 4.094 4.340 0.001 0.000 0.202 251 Q C 1.856 177.831 176.000 -0.040 0.000 0.977 251 Q CA 1.857 57.662 55.803 0.003 0.000 0.850 251 Q CB -0.838 27.884 28.738 -0.025 0.000 0.901 251 Q HN 0.615 nan 8.270 nan 0.000 0.429 252 E N 0.720 120.891 120.200 -0.048 0.000 2.028 252 E HA -0.108 4.242 4.350 0.001 0.000 0.191 252 E C 2.319 178.872 176.600 -0.079 0.000 0.988 252 E CA 1.331 57.698 56.400 -0.055 0.000 0.799 252 E CB 0.027 29.703 29.700 -0.041 0.000 0.755 252 E HN 0.152 nan 8.360 nan 0.000 0.447 253 V N 1.709 121.549 119.914 -0.123 0.000 2.282 253 V HA -0.293 3.827 4.120 0.001 0.000 0.249 253 V C 2.376 178.366 176.094 -0.174 0.000 1.057 253 V CA 1.651 63.827 62.300 -0.208 0.000 1.032 253 V CB -0.468 31.082 31.823 -0.455 0.000 0.645 253 V HN 0.279 nan 8.190 nan 0.000 0.447 254 L N -0.650 120.487 121.223 -0.143 0.000 2.046 254 L HA -0.172 4.168 4.340 0.001 0.000 0.208 254 L C 2.628 179.458 176.870 -0.067 0.000 1.077 254 L CA 1.956 56.738 54.840 -0.097 0.000 0.747 254 L CB -0.943 41.089 42.059 -0.044 0.000 0.896 254 L HN 0.346 nan 8.230 nan 0.000 0.432 255 T N -0.684 113.832 114.554 -0.064 0.000 2.759 255 T HA -0.204 4.146 4.350 0.001 0.000 0.269 255 T C 1.722 176.390 174.700 -0.053 0.000 1.042 255 T CA 1.393 63.456 62.100 -0.061 0.000 1.140 255 T CB -0.139 68.689 68.868 -0.066 0.000 0.864 255 T HN 0.399 nan 8.240 nan 0.000 0.455 256 E N 0.458 120.624 120.200 -0.055 0.000 2.106 256 E HA -0.031 4.320 4.350 0.001 0.000 0.192 256 E C 2.219 178.797 176.600 -0.036 0.000 0.984 256 E CA 0.970 57.345 56.400 -0.042 0.000 0.806 256 E CB -0.153 29.523 29.700 -0.040 0.000 0.750 256 E HN 0.497 nan 8.360 nan 0.000 0.458 257 M N 0.402 119.974 119.600 -0.048 0.000 2.077 257 M HA -0.115 4.366 4.480 0.001 0.000 0.261 257 M C 2.358 178.643 176.300 -0.025 0.000 1.070 257 M CA 1.526 56.804 55.300 -0.037 0.000 1.125 257 M CB -0.113 32.453 32.600 -0.056 0.000 1.339 257 M HN 0.041 nan 8.290 nan 0.000 0.409 258 S N -0.484 115.199 115.700 -0.027 0.000 2.603 258 S HA 0.050 4.520 4.470 0.001 0.000 0.220 258 S C 0.261 174.853 174.600 -0.013 0.000 0.967 258 S CA -0.190 58.002 58.200 -0.014 0.000 0.920 258 S CB -0.589 62.603 63.200 -0.013 0.000 0.773 258 S HN 0.503 nan 8.310 nan 0.000 0.529 259 N N 1.373 120.061 118.700 -0.020 0.000 2.648 259 N HA -0.160 4.581 4.740 0.001 0.000 0.265 259 N C 0.731 176.226 175.510 -0.026 0.000 1.100 259 N CA 0.933 53.972 53.050 -0.018 0.000 0.715 259 N CB -1.598 36.885 38.487 -0.006 0.000 0.881 259 N HN 0.894 nan 8.380 nan 0.000 0.548 260 G N -1.712 107.062 108.800 -0.044 0.000 2.352 260 G HA2 0.229 4.189 3.960 0.001 0.000 0.204 260 G HA3 0.229 4.189 3.960 0.001 0.000 0.204 260 G C 0.367 175.207 174.900 -0.099 0.000 1.004 260 G CA 0.528 45.587 45.100 -0.068 0.000 0.648 260 G HN 1.631 nan 8.290 nan 0.000 0.491 261 G N -1.600 107.150 108.800 -0.083 0.000 2.335 261 G HA2 0.515 4.476 3.960 0.001 0.000 0.592 261 G HA3 0.515 4.476 3.960 0.001 0.000 0.592 261 G C -0.159 174.693 174.900 -0.080 0.000 1.442 261 G CA 0.240 45.281 45.100 -0.099 0.000 0.976 261 G HN 1.844 nan 8.290 nan 0.000 0.652 262 V N -0.903 118.973 119.914 -0.064 0.000 2.881 262 V HA 0.554 4.675 4.120 0.001 0.000 0.303 262 V C 0.960 176.996 176.094 -0.096 0.000 1.070 262 V CA 0.511 62.793 62.300 -0.031 0.000 1.074 262 V CB 1.580 33.417 31.823 0.024 0.000 1.012 262 V HN 0.657 nan 8.190 nan 0.000 0.482 263 D N 1.424 121.778 120.400 -0.076 0.000 2.194 263 D HA 0.081 4.721 4.640 0.001 0.000 0.204 263 D C 0.019 175.902 176.300 -0.694 0.000 0.964 263 D CA 1.772 55.595 54.000 -0.295 0.000 0.846 263 D CB 0.010 40.668 40.800 -0.237 0.000 0.962 263 D HN 0.599 nan 8.370 nan 0.000 0.490 264 F N 0.271 120.185 119.950 -0.060 0.000 2.539 264 F HA 0.264 4.791 4.527 0.000 0.000 0.328 264 F C 0.018 175.618 175.800 -0.334 0.000 1.148 264 F CA -1.059 56.801 58.000 -0.234 0.000 0.940 264 F CB 1.841 40.732 39.000 -0.182 0.000 1.194 264 F HN -0.336 nan 8.300 nan 0.000 0.438 265 S N 2.205 117.714 115.700 -0.318 0.000 2.532 265 S HA 0.891 5.361 4.470 0.001 0.000 0.301 265 S C -1.214 173.125 174.600 -0.434 0.000 1.083 265 S CA -0.639 57.446 58.200 -0.191 0.000 1.025 265 S CB 1.582 64.740 63.200 -0.070 0.000 1.056 265 S HN 0.315 nan 8.310 nan 0.000 0.494 266 F N 0.345 120.401 119.950 0.175 0.000 2.565 266 F HA 0.525 5.053 4.527 0.001 0.000 0.313 266 F C 0.192 176.085 175.800 0.155 0.000 1.091 266 F CA -0.722 57.359 58.000 0.136 0.000 0.915 266 F CB 1.910 40.978 39.000 0.113 0.000 1.208 266 F HN 0.588 nan 8.300 nan 0.000 0.453 267 E N 2.557 122.915 120.200 0.263 0.000 2.121 267 E HA 0.365 4.715 4.350 0.001 0.000 0.255 267 E C -1.039 175.682 176.600 0.202 0.000 0.906 267 E CA -0.162 56.350 56.400 0.187 0.000 0.745 267 E CB 1.506 31.244 29.700 0.062 0.000 1.155 267 E HN 0.525 nan 8.360 nan 0.000 0.424 268 V N 6.595 126.646 119.914 0.229 0.000 2.852 268 V HA 0.222 4.342 4.120 0.001 0.000 0.359 268 V C 0.924 177.115 176.094 0.162 0.000 1.244 268 V CA 0.079 62.479 62.300 0.167 0.000 1.371 268 V CB -0.579 31.322 31.823 0.129 0.000 1.491 268 V HN 0.591 nan 8.190 nan 0.000 0.603 269 I N 0.529 121.201 120.570 0.170 0.000 3.534 269 I HA 0.532 4.703 4.170 0.001 0.000 0.251 269 I C 1.858 178.075 176.117 0.167 0.000 1.136 269 I CA 0.927 62.326 61.300 0.165 0.000 1.475 269 I CB 0.365 38.474 38.000 0.180 0.000 1.526 269 I HN 0.432 nan 8.210 nan 0.000 0.454 270 G N 1.391 110.277 108.800 0.142 0.000 2.198 270 G HA2 -0.121 3.840 3.960 0.001 0.000 0.156 270 G HA3 -0.121 3.840 3.960 0.001 0.000 0.156 270 G C 0.096 175.041 174.900 0.075 0.000 1.012 270 G CA -0.637 44.536 45.100 0.122 0.000 0.692 270 G HN 0.154 nan 8.290 nan 0.000 0.492 271 R N 0.069 120.620 120.500 0.085 0.000 2.474 271 R HA 0.686 5.026 4.340 0.001 0.000 0.295 271 R C 1.657 177.990 176.300 0.054 0.000 0.980 271 R CA -0.759 55.380 56.100 0.067 0.000 0.934 271 R CB 1.144 31.494 30.300 0.083 0.000 1.101 271 R HN 0.100 nan 8.270 nan 0.000 0.469 272 L N 1.773 123.021 121.223 0.042 0.000 1.994 272 L HA -0.259 4.081 4.340 0.001 0.000 0.208 272 L C 2.049 178.952 176.870 0.055 0.000 1.071 272 L CA 1.518 56.386 54.840 0.045 0.000 0.745 272 L CB -0.568 41.512 42.059 0.034 0.000 0.892 272 L HN 0.793 nan 8.230 nan 0.000 0.431 273 D N -0.002 120.425 120.400 0.046 0.000 2.116 273 D HA -0.233 4.407 4.640 0.001 0.000 0.193 273 D C 1.857 178.168 176.300 0.018 0.000 0.998 273 D CA 2.295 56.316 54.000 0.036 0.000 0.836 273 D CB -0.901 39.924 40.800 0.041 0.000 0.951 273 D HN 0.431 nan 8.370 nan 0.000 0.449 274 T N -1.608 112.964 114.554 0.031 0.000 2.962 274 T HA -0.039 4.311 4.350 0.001 0.000 0.270 274 T C 2.262 176.875 174.700 -0.144 0.000 1.088 274 T CA 0.911 63.000 62.100 -0.018 0.000 1.127 274 T CB -0.386 68.545 68.868 0.104 0.000 0.883 274 T HN 0.128 nan 8.240 nan 0.000 0.493 275 M N 0.863 120.453 119.600 -0.018 0.000 2.132 275 M HA -0.020 4.461 4.480 0.001 0.000 0.263 275 M C 2.468 178.803 176.300 0.058 0.000 1.065 275 M CA 1.195 56.534 55.300 0.064 0.000 1.122 275 M CB -0.528 32.175 32.600 0.171 0.000 1.365 275 M HN 0.145 nan 8.290 nan 0.000 0.411 276 V N -0.133 119.798 119.914 0.027 0.000 2.343 276 V HA -0.228 3.893 4.120 0.001 0.000 0.247 276 V C 2.293 178.231 176.094 -0.259 0.000 1.051 276 V CA 2.168 64.394 62.300 -0.124 0.000 1.036 276 V CB -1.234 30.556 31.823 -0.055 0.000 0.654 276 V HN 0.496 nan 8.190 nan 0.000 0.451 277 T N 0.539 114.958 114.554 -0.225 0.000 2.746 277 T HA -0.132 4.218 4.350 0.001 0.000 0.267 277 T C 2.133 176.573 174.700 -0.433 0.000 1.039 277 T CA 1.598 63.544 62.100 -0.257 0.000 1.142 277 T CB -0.455 68.323 68.868 -0.150 0.000 0.866 277 T HN 0.570 nan 8.240 nan 0.000 0.444 278 A N 1.499 123.880 122.820 -0.732 0.000 1.883 278 A HA -0.081 4.240 4.320 0.001 0.000 0.217 278 A C 2.263 179.605 177.584 -0.403 0.000 1.186 278 A CA 1.623 53.190 52.037 -0.783 0.000 0.624 278 A CB -0.944 17.651 19.000 -0.675 0.000 0.822 278 A HN 0.425 nan 8.150 nan 0.000 0.444 279 L N 0.152 121.108 121.223 -0.445 0.000 2.012 279 L HA -0.146 4.194 4.340 0.001 0.000 0.210 279 L C 2.457 179.070 176.870 -0.427 0.000 1.073 279 L CA 2.778 57.276 54.840 -0.569 0.000 0.748 279 L CB -0.614 40.787 42.059 -1.098 0.000 0.891 279 L HN 0.288 nan 8.230 nan 0.000 0.431 280 S N -1.159 114.320 115.700 -0.367 0.000 2.423 280 S HA -0.186 4.285 4.470 0.001 0.000 0.231 280 S C 1.977 176.465 174.600 -0.187 0.000 1.014 280 S CA 1.129 59.173 58.200 -0.260 0.000 0.965 280 S CB -0.993 62.082 63.200 -0.210 0.000 0.785 280 S HN 0.824 nan 8.310 nan 0.000 0.495 281 C N 1.485 120.694 119.300 -0.151 0.000 2.626 281 C HA 0.401 4.861 4.460 0.001 0.000 0.266 281 C C 1.318 176.247 174.990 -0.100 0.000 1.317 281 C CA -1.382 57.592 59.018 -0.074 0.000 1.716 281 C CB -2.374 25.401 27.740 0.059 0.000 1.819 281 C HN 0.658 nan 8.230 nan 0.000 0.578 282 C N 0.661 119.861 119.300 -0.167 0.000 2.365 282 C HA 0.453 4.913 4.460 0.001 0.000 0.351 282 C C 0.488 175.321 174.990 -0.262 0.000 1.240 282 C CA -0.646 58.251 59.018 -0.200 0.000 2.062 282 C CB 0.362 27.965 27.740 -0.229 0.000 2.387 282 C HN 0.621 nan 8.230 nan 0.000 0.537 283 Q N 2.183 121.787 119.800 -0.325 0.000 2.478 283 Q HA -0.079 4.261 4.340 0.001 0.000 0.323 283 Q C 1.531 177.242 176.000 -0.480 0.000 1.087 283 Q CA 1.241 56.761 55.803 -0.472 0.000 1.056 283 Q CB 0.546 28.800 28.738 -0.808 0.000 1.018 283 Q HN 1.055 nan 8.270 nan 0.000 0.387 284 E N 3.086 123.074 120.200 -0.353 0.000 2.171 284 E HA -0.226 4.124 4.350 0.001 0.000 0.197 284 E C 0.998 177.442 176.600 -0.260 0.000 0.997 284 E CA 1.567 57.804 56.400 -0.271 0.000 0.810 284 E CB -0.081 29.501 29.700 -0.198 0.000 0.738 284 E HN 0.562 nan 8.360 nan 0.000 0.467 285 A N -0.191 122.429 122.820 -0.334 0.000 2.275 285 A HA 0.122 4.442 4.320 0.001 0.000 0.212 285 A C 0.546 178.080 177.584 -0.083 0.000 1.201 285 A CA 0.476 52.399 52.037 -0.190 0.000 0.843 285 A CB -0.288 18.657 19.000 -0.092 0.000 0.873 285 A HN 0.633 nan 8.150 nan 0.000 0.492 286 Y N -5.041 115.192 120.300 -0.112 0.000 3.198 286 Y HA 0.365 4.916 4.550 0.001 0.000 0.316 286 Y C 0.316 176.101 175.900 -0.191 0.000 0.982 286 Y CA -1.262 56.762 58.100 -0.126 0.000 1.263 286 Y CB -0.931 37.462 38.460 -0.112 0.000 1.375 286 Y HN 0.091 nan 8.280 nan 0.000 0.574 287 G N 1.235 109.873 108.800 -0.271 0.000 2.569 287 G HA2 0.503 4.463 3.960 0.001 0.000 0.249 287 G HA3 0.503 4.463 3.960 0.001 0.000 0.249 287 G C -0.919 173.852 174.900 -0.215 0.000 1.216 287 G CA -0.181 44.755 45.100 -0.275 0.000 0.845 287 G HN 0.200 nan 8.290 nan 0.000 0.568 288 V N 0.246 119.990 119.914 -0.282 0.000 2.540 288 V HA 0.640 4.760 4.120 0.001 0.000 0.302 288 V C -0.014 175.980 176.094 -0.167 0.000 1.035 288 V CA -0.770 61.434 62.300 -0.159 0.000 0.873 288 V CB 1.674 33.458 31.823 -0.065 0.000 0.992 288 V HN 0.775 nan 8.190 nan 0.000 0.428 289 S N 3.517 119.161 115.700 -0.092 0.000 2.647 289 S HA 0.735 5.205 4.470 0.001 0.000 0.300 289 S C -1.042 173.597 174.600 0.065 0.000 1.129 289 S CA -0.400 57.742 58.200 -0.097 0.000 1.029 289 S CB 1.508 64.625 63.200 -0.138 0.000 1.007 289 S HN 0.492 nan 8.310 nan 0.000 0.484 290 V N 6.543 126.445 119.914 -0.021 0.000 2.417 290 V HA 0.499 4.619 4.120 0.001 0.000 0.291 290 V C -0.104 176.081 176.094 0.151 0.000 1.024 290 V CA -0.673 61.685 62.300 0.096 0.000 0.861 290 V CB 1.492 33.409 31.823 0.156 0.000 0.985 290 V HN 0.834 nan 8.190 nan 0.000 0.436 291 I N 4.933 125.561 120.570 0.096 0.000 2.352 291 I HA 0.202 4.372 4.170 0.001 0.000 0.290 291 I C 0.758 176.908 176.117 0.056 0.000 1.036 291 I CA 0.105 61.448 61.300 0.071 0.000 1.336 291 I CB 1.564 39.545 38.000 -0.031 0.000 1.407 291 I HN 0.413 nan 8.210 nan 0.000 0.497 292 V N 5.380 125.351 119.914 0.096 0.000 3.212 292 V HA 0.149 4.269 4.120 0.001 0.000 0.244 292 V C 1.310 177.451 176.094 0.079 0.000 1.151 292 V CA 0.300 62.649 62.300 0.081 0.000 1.119 292 V CB 0.200 32.083 31.823 0.100 0.000 0.838 292 V HN 0.850 nan 8.190 nan 0.000 0.470 293 G N 0.560 109.416 108.800 0.094 0.000 2.491 293 G HA2 0.360 4.320 3.960 0.001 0.000 0.242 293 G HA3 0.360 4.320 3.960 0.001 0.000 0.242 293 G C -0.479 174.464 174.900 0.072 0.000 1.266 293 G CA -0.020 45.146 45.100 0.110 0.000 0.844 293 G HN 0.089 nan 8.290 nan 0.000 0.571 294 V N 5.198 125.173 119.914 0.100 0.000 2.385 294 V HA 0.229 4.349 4.120 0.001 0.000 0.269 294 V C -1.397 174.631 176.094 -0.109 0.000 1.043 294 V CA -1.183 61.117 62.300 -0.001 0.000 0.906 294 V CB 1.211 33.055 31.823 0.034 0.000 0.995 294 V HN 0.676 nan 8.190 nan 0.000 0.467 295 P HA 0.250 nan 4.420 nan 0.000 0.274 295 P C -2.652 174.569 177.300 -0.133 0.000 1.231 295 P CA -1.823 61.222 63.100 -0.092 0.000 0.790 295 P CB 0.287 31.949 31.700 -0.064 0.000 0.951 296 P HA -0.015 nan 4.420 nan 0.000 0.263 296 P C -0.042 177.220 177.300 -0.064 0.000 1.195 296 P CA 0.357 63.402 63.100 -0.092 0.000 0.762 296 P CB -0.007 31.667 31.700 -0.044 0.000 0.799 297 D N 3.227 123.591 120.400 -0.061 0.000 2.730 297 D HA -0.128 4.512 4.640 0.001 0.000 0.225 297 D C 0.460 176.746 176.300 -0.024 0.000 1.107 297 D CA 1.354 55.332 54.000 -0.036 0.000 0.837 297 D CB 0.035 40.822 40.800 -0.022 0.000 1.171 297 D HN 0.335 nan 8.370 nan 0.000 0.498 298 S N 0.420 116.107 115.700 -0.022 0.000 3.011 298 S HA -0.302 4.168 4.470 0.001 0.000 0.278 298 S C 0.121 174.711 174.600 -0.016 0.000 1.300 298 S CA 1.069 59.259 58.200 -0.017 0.000 1.248 298 S CB -1.261 61.933 63.200 -0.010 0.000 1.517 298 S HN 0.772 nan 8.310 nan 0.000 0.685 299 Q N 1.202 120.991 119.800 -0.020 0.000 2.286 299 Q HA 0.351 4.691 4.340 0.001 0.000 0.257 299 Q C 0.021 176.011 176.000 -0.016 0.000 0.941 299 Q CA 0.052 55.846 55.803 -0.014 0.000 0.912 299 Q CB 0.525 29.256 28.738 -0.011 0.000 1.192 299 Q HN 0.465 nan 8.270 nan 0.000 0.410 300 N N 2.260 120.955 118.700 -0.009 0.000 2.430 300 N HA 0.302 5.042 4.740 0.001 0.000 0.292 300 N C -0.751 174.762 175.510 0.006 0.000 1.051 300 N CA -0.556 52.489 53.050 -0.008 0.000 0.917 300 N CB 0.992 39.476 38.487 -0.006 0.000 1.164 300 N HN 0.302 nan 8.380 nan 0.000 0.484 301 L N -0.223 121.009 121.223 0.016 0.000 2.454 301 L HA 0.650 4.990 4.340 0.001 0.000 0.256 301 L C 0.240 177.143 176.870 0.056 0.000 1.136 301 L CA -0.311 54.556 54.840 0.045 0.000 0.804 301 L CB 0.951 43.059 42.059 0.082 0.000 1.181 301 L HN 0.258 nan 8.230 nan 0.000 0.469 302 S N 1.107 116.843 115.700 0.060 0.000 2.605 302 S HA 0.869 5.339 4.470 0.001 0.000 0.308 302 S C -0.670 173.962 174.600 0.054 0.000 1.113 302 S CA -0.644 57.586 58.200 0.051 0.000 1.049 302 S CB 0.664 63.881 63.200 0.028 0.000 1.001 302 S HN 0.799 nan 8.310 nan 0.000 0.480 303 M N 3.138 122.775 119.600 0.061 0.000 2.618 303 M HA 0.574 5.054 4.480 0.001 0.000 0.281 303 M C -0.905 175.397 176.300 0.003 0.000 1.267 303 M CA -0.654 54.659 55.300 0.021 0.000 0.845 303 M CB 0.795 33.410 32.600 0.026 0.000 1.732 303 M HN 0.381 nan 8.290 nan 0.000 0.461 304 N N 2.131 120.807 118.700 -0.040 0.000 2.408 304 N HA 0.400 5.140 4.740 0.001 0.000 0.257 304 N C -1.811 173.672 175.510 -0.046 0.000 1.064 304 N CA -1.676 51.351 53.050 -0.039 0.000 0.952 304 N CB 1.133 39.587 38.487 -0.055 0.000 1.093 304 N HN 0.532 nan 8.380 nan 0.000 0.490 305 P HA -0.177 nan 4.420 nan 0.000 0.229 305 P C 1.057 178.337 177.300 -0.032 0.000 1.150 305 P CA 0.858 63.954 63.100 -0.006 0.000 0.765 305 P CB 0.212 31.920 31.700 0.013 0.000 0.783 306 M N -0.791 118.780 119.600 -0.047 0.000 2.279 306 M HA -0.051 4.429 4.480 0.001 0.000 0.264 306 M C 2.173 178.423 176.300 -0.083 0.000 1.062 306 M CA 1.055 56.321 55.300 -0.056 0.000 1.099 306 M CB -1.308 31.260 32.600 -0.054 0.000 1.394 306 M HN 0.035 nan 8.290 nan 0.000 0.426 307 L N -0.661 120.493 121.223 -0.116 0.000 2.131 307 L HA -0.214 4.126 4.340 0.001 0.000 0.210 307 L C 2.259 179.036 176.870 -0.154 0.000 1.092 307 L CA 0.942 55.680 54.840 -0.171 0.000 0.759 307 L CB -0.574 41.329 42.059 -0.260 0.000 0.903 307 L HN 0.282 nan 8.230 nan 0.000 0.435 308 L N -1.202 119.959 121.223 -0.103 0.000 2.127 308 L HA -0.123 4.217 4.340 0.001 0.000 0.203 308 L C 2.471 179.316 176.870 -0.042 0.000 1.080 308 L CA 0.564 55.372 54.840 -0.053 0.000 0.768 308 L CB -0.350 41.718 42.059 0.015 0.000 0.924 308 L HN 0.215 nan 8.230 nan 0.000 0.444 309 L N 0.281 121.481 121.223 -0.038 0.000 2.043 309 L HA -0.256 4.084 4.340 0.001 0.000 0.212 309 L C 2.893 179.738 176.870 -0.040 0.000 1.075 309 L CA 1.952 56.773 54.840 -0.031 0.000 0.752 309 L CB -0.489 41.553 42.059 -0.029 0.000 0.891 309 L HN 0.451 nan 8.230 nan 0.000 0.432 310 S N -0.975 114.689 115.700 -0.061 0.000 2.419 310 S HA -0.105 4.366 4.470 0.001 0.000 0.235 310 S C 1.479 176.041 174.600 -0.063 0.000 1.019 310 S CA 1.065 59.223 58.200 -0.069 0.000 0.982 310 S CB -0.056 63.085 63.200 -0.098 0.000 0.789 310 S HN 0.630 nan 8.310 nan 0.000 0.490 311 G N 0.303 109.068 108.800 -0.060 0.000 2.273 311 G HA2 -0.118 3.842 3.960 0.001 0.000 0.162 311 G HA3 -0.118 3.842 3.960 0.001 0.000 0.162 311 G C -0.002 174.866 174.900 -0.053 0.000 1.006 311 G CA -0.574 44.501 45.100 -0.041 0.000 0.704 311 G HN 0.465 nan 8.290 nan 0.000 0.487 312 R N 0.822 121.267 120.500 -0.092 0.000 2.590 312 R HA 0.436 4.776 4.340 0.001 0.000 0.274 312 R C -0.329 175.942 176.300 -0.047 0.000 1.061 312 R CA 0.650 56.682 56.100 -0.113 0.000 1.081 312 R CB 0.419 30.609 30.300 -0.184 0.000 0.984 312 R HN 0.106 nan 8.270 nan 0.000 0.448 313 T N 3.179 117.715 114.554 -0.031 0.000 2.770 313 T HA 0.125 4.475 4.350 0.001 0.000 0.297 313 T C -1.015 173.746 174.700 0.102 0.000 0.997 313 T CA -0.417 61.706 62.100 0.038 0.000 0.949 313 T CB 0.361 69.248 68.868 0.031 0.000 0.941 313 T HN 0.352 nan 8.240 nan 0.000 0.457 314 W N 4.411 125.673 121.300 -0.064 0.000 2.433 314 W HA 0.585 5.245 4.660 0.000 0.000 0.315 314 W C -0.189 176.298 176.519 -0.053 0.000 1.087 314 W CA -1.593 55.710 57.345 -0.070 0.000 1.205 314 W CB 0.670 30.088 29.460 -0.069 0.000 1.288 314 W HN 0.574 nan 8.180 nan 0.000 0.504 315 K N 2.401 122.889 120.400 0.147 0.000 2.399 315 K HA 0.882 5.202 4.320 0.001 0.000 0.260 315 K C -0.451 176.088 176.600 -0.101 0.000 1.049 315 K CA -1.180 55.098 56.287 -0.014 0.000 0.890 315 K CB 2.092 34.608 32.500 0.026 0.000 1.430 315 K HN 0.500 nan 8.250 nan 0.000 0.459 316 G N -0.496 108.239 108.800 -0.110 0.000 2.718 316 G HA2 0.733 4.694 3.960 0.001 0.000 0.295 316 G HA3 0.733 4.694 3.960 0.001 0.000 0.295 316 G C -1.919 172.915 174.900 -0.111 0.000 1.421 316 G CA -0.576 44.446 45.100 -0.129 0.000 0.902 316 G HN 0.606 nan 8.290 nan 0.000 0.501 317 A N 0.627 123.384 122.820 -0.106 0.000 2.594 317 A HA 0.682 5.002 4.320 0.001 0.000 0.296 317 A C -1.533 175.991 177.584 -0.101 0.000 1.061 317 A CA -0.544 51.425 52.037 -0.112 0.000 0.689 317 A CB 1.388 20.342 19.000 -0.076 0.000 1.280 317 A HN 0.687 nan 8.150 nan 0.000 0.406 318 I N 2.068 122.567 120.570 -0.120 0.000 2.339 318 I HA 0.410 4.581 4.170 0.001 0.000 0.290 318 I C 0.339 176.567 176.117 0.185 0.000 0.994 318 I CA -0.140 61.150 61.300 -0.015 0.000 1.191 318 I CB 0.521 38.400 38.000 -0.202 0.000 1.343 318 I HN 0.946 nan 8.210 nan 0.000 0.458 319 F N 6.082 126.086 119.950 0.090 0.000 3.080 319 F HA -0.246 4.281 4.527 0.000 0.000 0.292 319 F C 1.256 177.059 175.800 0.004 0.000 0.891 319 F CA 0.924 58.994 58.000 0.116 0.000 1.086 319 F CB -1.152 37.838 39.000 -0.017 0.000 1.095 319 F HN 0.874 nan 8.300 nan 0.000 0.633 320 G N 0.059 108.768 108.800 -0.153 0.000 2.233 320 G HA2 0.085 4.046 3.960 0.001 0.000 0.270 320 G HA3 0.085 4.046 3.960 0.001 0.000 0.270 320 G C 2.283 176.898 174.900 -0.475 0.000 1.011 320 G CA 1.189 46.051 45.100 -0.396 0.000 0.762 320 G HN 2.348 nan 8.290 nan 0.000 0.511 321 G N -1.938 106.749 108.800 -0.188 0.000 2.184 321 G HA2 -0.240 3.721 3.960 0.001 0.000 0.264 321 G HA3 -0.240 3.721 3.960 0.001 0.000 0.264 321 G C 0.420 175.321 174.900 0.002 0.000 0.975 321 G CA 0.511 45.550 45.100 -0.102 0.000 0.642 321 G HN 1.179 nan 8.290 nan 0.000 0.536 322 F N 1.840 121.822 119.950 0.053 0.000 2.571 322 F HA 0.316 4.843 4.527 0.001 0.000 0.384 322 F C 1.414 177.351 175.800 0.228 0.000 1.058 322 F CA -0.292 57.770 58.000 0.104 0.000 1.200 322 F CB 0.621 39.603 39.000 -0.030 0.000 1.077 322 F HN -0.035 nan 8.300 nan 0.000 0.558 323 K N 3.782 124.403 120.400 0.367 0.000 2.237 323 K HA 0.039 4.359 4.320 0.001 0.000 0.283 323 K C 1.304 178.035 176.600 0.217 0.000 1.080 323 K CA 0.155 56.576 56.287 0.223 0.000 0.965 323 K CB 0.240 32.833 32.500 0.155 0.000 1.098 323 K HN 0.833 nan 8.250 nan 0.000 0.434 324 S N 3.246 119.061 115.700 0.191 0.000 2.432 324 S HA -0.393 4.077 4.470 0.001 0.000 0.266 324 S C 1.870 176.509 174.600 0.065 0.000 1.076 324 S CA 1.774 60.024 58.200 0.083 0.000 1.320 324 S CB -0.374 62.693 63.200 -0.222 0.000 1.222 324 S HN 0.685 nan 8.310 nan 0.000 0.439 325 K N 1.289 121.696 120.400 0.012 0.000 2.113 325 K HA -0.190 4.130 4.320 0.001 0.000 0.208 325 K C 1.706 178.325 176.600 0.033 0.000 1.047 325 K CA 1.944 58.240 56.287 0.015 0.000 0.928 325 K CB -0.334 32.167 32.500 0.002 0.000 0.716 325 K HN 0.474 nan 8.250 nan 0.000 0.446 326 D N -0.501 119.927 120.400 0.047 0.000 2.091 326 D HA -0.078 4.562 4.640 0.001 0.000 0.199 326 D C 1.995 178.311 176.300 0.027 0.000 0.980 326 D CA 1.302 55.327 54.000 0.042 0.000 0.831 326 D CB -0.455 40.380 40.800 0.057 0.000 0.987 326 D HN 0.093 nan 8.370 nan 0.000 0.460 327 S N 0.546 116.262 115.700 0.025 0.000 2.363 327 S HA -0.141 4.329 4.470 0.001 0.000 0.218 327 S C 2.430 176.978 174.600 -0.086 0.000 1.035 327 S CA 1.096 59.233 58.200 -0.107 0.000 1.043 327 S CB -0.705 62.359 63.200 -0.226 0.000 0.986 327 S HN 0.051 nan 8.310 nan 0.000 0.423 328 V N 3.404 123.338 119.914 0.034 0.000 2.242 328 V HA -0.250 3.870 4.120 0.001 0.000 0.257 328 V C -0.615 175.516 176.094 0.061 0.000 1.073 328 V CA 2.439 64.794 62.300 0.091 0.000 1.058 328 V CB -2.008 29.900 31.823 0.141 0.000 0.664 328 V HN 0.371 nan 8.190 nan 0.000 0.451 329 P HA -0.135 nan 4.420 nan 0.000 0.216 329 P C 1.666 178.990 177.300 0.040 0.000 1.153 329 P CA 1.465 64.590 63.100 0.042 0.000 0.848 329 P CB -0.031 31.688 31.700 0.031 0.000 0.787 330 K N -0.324 120.089 120.400 0.022 0.000 2.211 330 K HA -0.046 4.274 4.320 0.001 0.000 0.203 330 K C 1.900 178.530 176.600 0.050 0.000 1.050 330 K CA 0.904 57.204 56.287 0.022 0.000 0.945 330 K CB -0.634 31.869 32.500 0.004 0.000 0.732 330 K HN 0.041 nan 8.250 nan 0.000 0.451 331 L N -0.196 121.056 121.223 0.048 0.000 2.109 331 L HA -0.122 4.218 4.340 0.001 0.000 0.207 331 L C 2.128 179.180 176.870 0.303 0.000 1.086 331 L CA 0.595 55.544 54.840 0.181 0.000 0.760 331 L CB -0.259 41.840 42.059 0.068 0.000 0.910 331 L HN 0.016 nan 8.230 nan 0.000 0.437 332 V N 0.164 120.182 119.914 0.174 0.000 2.343 332 V HA -0.275 3.846 4.120 0.001 0.000 0.247 332 V C 2.777 178.932 176.094 0.101 0.000 1.051 332 V CA 1.744 64.138 62.300 0.156 0.000 1.036 332 V CB -0.905 30.980 31.823 0.103 0.000 0.654 332 V HN 0.462 nan 8.190 nan 0.000 0.451 333 A N 0.281 123.132 122.820 0.053 0.000 1.865 333 A HA -0.291 4.030 4.320 0.001 0.000 0.217 333 A C 1.959 179.504 177.584 -0.064 0.000 1.191 333 A CA 2.305 54.341 52.037 -0.001 0.000 0.623 333 A CB -0.812 18.192 19.000 0.007 0.000 0.826 333 A HN 0.527 nan 8.150 nan 0.000 0.444 334 D N -1.470 118.900 120.400 -0.049 0.000 2.218 334 D HA -0.105 4.535 4.640 0.001 0.000 0.204 334 D C 1.475 177.463 176.300 -0.520 0.000 0.976 334 D CA 1.002 54.910 54.000 -0.154 0.000 0.853 334 D CB -0.318 40.511 40.800 0.048 0.000 0.939 334 D HN 0.472 nan 8.370 nan 0.000 0.481 335 F N 0.859 120.339 119.950 -0.783 0.000 2.128 335 F HA -0.110 4.417 4.527 0.001 0.000 0.295 335 F C 2.059 177.564 175.800 -0.491 0.000 1.100 335 F CA 1.020 58.412 58.000 -1.014 0.000 1.260 335 F CB -0.185 38.445 39.000 -0.616 0.000 1.009 335 F HN -0.175 nan 8.300 nan 0.000 0.476 336 M N 0.434 119.806 119.600 -0.380 0.000 2.149 336 M HA -0.136 4.345 4.480 0.001 0.000 0.261 336 M C 2.184 178.275 176.300 -0.349 0.000 1.064 336 M CA 1.599 56.691 55.300 -0.347 0.000 1.102 336 M CB -1.917 30.594 32.600 -0.148 0.000 1.369 336 M HN 0.301 nan 8.290 nan 0.000 0.408 337 A N -0.230 122.409 122.820 -0.300 0.000 2.276 337 A HA 0.018 4.339 4.320 0.001 0.000 0.212 337 A C 0.968 178.389 177.584 -0.272 0.000 1.230 337 A CA 0.190 52.089 52.037 -0.231 0.000 0.844 337 A CB -0.584 18.324 19.000 -0.154 0.000 0.860 337 A HN 0.579 nan 8.150 nan 0.000 0.486 338 K N -1.321 118.825 120.400 -0.422 0.000 3.130 338 K HA -0.243 4.078 4.320 0.001 0.000 0.282 338 K C 0.755 177.192 176.600 -0.272 0.000 1.145 338 K CA 1.315 57.366 56.287 -0.393 0.000 0.831 338 K CB -1.284 31.061 32.500 -0.260 0.000 1.226 338 K HN 0.639 nan 8.250 nan 0.000 0.478 339 K N -0.001 120.214 120.400 -0.308 0.000 2.211 339 K HA -0.080 4.240 4.320 0.001 0.000 0.203 339 K C 0.736 177.370 176.600 0.057 0.000 1.050 339 K CA 1.442 57.665 56.287 -0.107 0.000 0.945 339 K CB -0.076 32.400 32.500 -0.040 0.000 0.732 339 K HN 0.338 nan 8.250 nan 0.000 0.451 340 F N -1.924 118.053 119.950 0.044 0.000 2.662 340 F HA 0.679 5.206 4.527 0.001 0.000 0.312 340 F C -1.269 174.583 175.800 0.087 0.000 1.113 340 F CA -2.017 56.028 58.000 0.076 0.000 0.951 340 F CB 0.931 39.967 39.000 0.060 0.000 1.344 340 F HN -0.303 nan 8.300 nan 0.000 0.462 341 A N 1.823 124.877 122.820 0.390 0.000 2.324 341 A HA 0.774 5.095 4.320 0.001 0.000 0.330 341 A C -0.354 177.351 177.584 0.202 0.000 1.165 341 A CA -0.685 51.531 52.037 0.299 0.000 0.813 341 A CB 1.039 20.144 19.000 0.175 0.000 1.197 341 A HN 0.997 nan 8.150 nan 0.000 0.484 342 L N 0.390 121.719 121.223 0.176 0.000 2.609 342 L HA 0.094 4.434 4.340 0.001 0.000 0.230 342 L C 1.074 177.954 176.870 0.018 0.000 1.064 342 L CA 0.099 54.904 54.840 -0.058 0.000 0.873 342 L CB -0.118 41.712 42.059 -0.380 0.000 1.139 342 L HN 0.653 nan 8.230 nan 0.000 0.490 343 D N 1.347 121.798 120.400 0.084 0.000 2.133 343 D HA -0.159 4.481 4.640 0.001 0.000 0.195 343 D C -0.711 175.615 176.300 0.045 0.000 0.997 343 D CA 1.521 55.557 54.000 0.060 0.000 0.840 343 D CB -1.225 39.614 40.800 0.066 0.000 0.947 343 D HN 0.221 nan 8.370 nan 0.000 0.452 344 P HA -0.041 nan 4.420 nan 0.000 0.225 344 P C 1.328 178.658 177.300 0.050 0.000 1.148 344 P CA 0.708 63.840 63.100 0.054 0.000 0.779 344 P CB 0.016 31.759 31.700 0.071 0.000 0.780 345 L N -1.867 119.383 121.223 0.045 0.000 2.307 345 L HA 0.093 4.434 4.340 0.001 0.000 0.211 345 L C 1.017 177.905 176.870 0.030 0.000 1.099 345 L CA 0.218 55.083 54.840 0.041 0.000 0.816 345 L CB -0.305 41.778 42.059 0.040 0.000 0.952 345 L HN -0.108 nan 8.230 nan 0.000 0.455 346 I N 0.519 121.102 120.570 0.021 0.000 2.322 346 I HA 0.035 4.205 4.170 0.001 0.000 0.292 346 I C 1.236 177.362 176.117 0.015 0.000 1.060 346 I CA -0.032 61.278 61.300 0.017 0.000 1.309 346 I CB 1.199 39.203 38.000 0.007 0.000 1.415 346 I HN 0.091 nan 8.210 nan 0.000 0.492 347 T N 0.519 115.098 114.554 0.042 0.000 3.018 347 T HA 0.189 4.540 4.350 0.001 0.000 0.246 347 T C 0.423 175.046 174.700 -0.128 0.000 1.026 347 T CA 0.226 62.334 62.100 0.013 0.000 1.081 347 T CB 0.036 68.993 68.868 0.148 0.000 0.970 347 T HN 0.490 nan 8.240 nan 0.000 0.475 348 H N -0.231 118.822 119.070 -0.029 0.000 2.771 348 H HA 0.743 5.299 4.556 0.001 0.000 0.361 348 H C -1.459 173.845 175.328 -0.040 0.000 1.108 348 H CA -0.669 55.358 56.048 -0.035 0.000 1.201 348 H CB 2.288 32.024 29.762 -0.043 0.000 1.681 348 H HN 0.040 nan 8.280 nan 0.000 0.534 349 V N 4.685 124.632 119.914 0.054 0.000 2.531 349 V HA 0.471 4.591 4.120 0.001 0.000 0.301 349 V C -0.546 175.553 176.094 0.008 0.000 1.034 349 V CA -0.531 61.779 62.300 0.015 0.000 0.865 349 V CB 1.544 33.365 31.823 -0.004 0.000 0.995 349 V HN 0.532 nan 8.190 nan 0.000 0.424 350 L N 5.260 126.473 121.223 -0.017 0.000 2.341 350 L HA 0.648 4.989 4.340 0.001 0.000 0.254 350 L C -2.689 174.143 176.870 -0.064 0.000 1.040 350 L CA -2.004 52.815 54.840 -0.035 0.000 0.837 350 L CB 3.462 45.493 42.059 -0.047 0.000 1.425 350 L HN 0.410 nan 8.230 nan 0.000 0.414 351 P HA 0.121 nan 4.420 nan 0.000 0.276 351 P C 0.136 177.365 177.300 -0.119 0.000 1.252 351 P CA -0.422 62.636 63.100 -0.071 0.000 0.802 351 P CB 0.521 32.193 31.700 -0.047 0.000 1.035 352 F N 1.980 121.731 119.950 -0.333 0.000 2.120 352 F HA -0.221 4.306 4.527 0.000 0.000 0.300 352 F C 1.684 177.317 175.800 -0.278 0.000 1.095 352 F CA 1.961 59.679 58.000 -0.470 0.000 1.249 352 F CB -0.808 37.836 39.000 -0.594 0.000 0.995 352 F HN 0.271 nan 8.300 nan 0.000 0.480 353 E N 0.413 120.357 120.200 -0.427 0.000 2.171 353 E HA -0.208 4.143 4.350 0.001 0.000 0.197 353 E C 1.669 178.061 176.600 -0.346 0.000 0.997 353 E CA 1.273 57.404 56.400 -0.448 0.000 0.810 353 E CB -0.342 29.232 29.700 -0.210 0.000 0.738 353 E HN 0.195 nan 8.360 nan 0.000 0.467 354 K N 0.276 120.527 120.400 -0.248 0.000 2.546 354 K HA 0.161 4.481 4.320 0.001 0.000 0.198 354 K C 1.391 177.880 176.600 -0.186 0.000 1.028 354 K CA -0.085 56.098 56.287 -0.173 0.000 1.150 354 K CB -0.338 32.096 32.500 -0.109 0.000 0.876 354 K HN 0.199 nan 8.250 nan 0.000 0.508 355 I N 0.169 120.558 120.570 -0.302 0.000 2.151 355 I HA -0.431 3.739 4.170 0.001 0.000 0.243 355 I C 1.275 177.341 176.117 -0.084 0.000 1.080 355 I CA 1.582 62.707 61.300 -0.291 0.000 1.339 355 I CB 0.071 37.715 38.000 -0.593 0.000 1.039 355 I HN 0.317 nan 8.210 nan 0.000 0.409 356 N N 0.815 119.454 118.700 -0.102 0.000 2.104 356 N HA -0.280 4.461 4.740 0.001 0.000 0.190 356 N C 1.759 177.308 175.510 0.066 0.000 1.024 356 N CA 1.746 54.810 53.050 0.023 0.000 0.853 356 N CB -0.394 38.088 38.487 -0.009 0.000 1.008 356 N HN 0.572 nan 8.380 nan 0.000 0.424 357 E N 0.123 120.321 120.200 -0.003 0.000 2.072 357 E HA -0.094 4.257 4.350 0.001 0.000 0.191 357 E C 1.952 178.540 176.600 -0.019 0.000 0.985 357 E CA 1.048 57.440 56.400 -0.013 0.000 0.801 357 E CB -0.240 29.436 29.700 -0.039 0.000 0.750 357 E HN 0.355 nan 8.360 nan 0.000 0.452 358 G N 0.183 108.965 108.800 -0.029 0.000 2.440 358 G HA2 -0.262 3.698 3.960 0.001 0.000 0.218 358 G HA3 -0.262 3.698 3.960 0.001 0.000 0.218 358 G C 1.224 176.050 174.900 -0.123 0.000 1.154 358 G CA 0.682 45.723 45.100 -0.099 0.000 0.767 358 G HN 0.239 nan 8.290 nan 0.000 0.552 359 F N 1.416 121.310 119.950 -0.093 0.000 2.234 359 F HA 0.038 4.565 4.527 0.001 0.000 0.299 359 F C 2.368 178.149 175.800 -0.031 0.000 1.087 359 F CA 1.172 59.155 58.000 -0.029 0.000 1.340 359 F CB 0.024 39.058 39.000 0.058 0.000 1.031 359 F HN 0.080 nan 8.300 nan 0.000 0.500 360 D N 0.120 120.583 120.400 0.104 0.000 2.144 360 D HA -0.109 4.531 4.640 0.001 0.000 0.200 360 D C 2.427 178.703 176.300 -0.040 0.000 0.978 360 D CA 1.048 55.069 54.000 0.034 0.000 0.833 360 D CB -0.409 40.400 40.800 0.014 0.000 0.961 360 D HN 0.259 nan 8.370 nan 0.000 0.470 361 L N 0.174 121.331 121.223 -0.109 0.000 2.093 361 L HA -0.120 4.221 4.340 0.001 0.000 0.208 361 L C 2.375 179.139 176.870 -0.176 0.000 1.085 361 L CA 0.415 55.130 54.840 -0.208 0.000 0.755 361 L CB -0.305 41.517 42.059 -0.395 0.000 0.904 361 L HN 0.058 nan 8.230 nan 0.000 0.435 362 L N -0.069 121.059 121.223 -0.159 0.000 2.109 362 L HA -0.098 4.242 4.340 0.001 0.000 0.207 362 L C 2.685 179.513 176.870 -0.070 0.000 1.086 362 L CA 1.547 56.307 54.840 -0.134 0.000 0.760 362 L CB -0.419 41.523 42.059 -0.196 0.000 0.910 362 L HN 0.051 nan 8.230 nan 0.000 0.437 363 R N -0.585 119.894 120.500 -0.034 0.000 2.092 363 R HA -0.071 4.270 4.340 0.001 0.000 0.231 363 R C 2.302 178.598 176.300 -0.006 0.000 1.119 363 R CA 1.391 57.493 56.100 0.004 0.000 0.970 363 R CB -0.542 29.784 30.300 0.043 0.000 0.864 363 R HN 0.604 nan 8.270 nan 0.000 0.440 364 S N -0.543 115.143 115.700 -0.023 0.000 2.447 364 S HA 0.015 4.485 4.470 0.001 0.000 0.233 364 S C 1.555 176.138 174.600 -0.029 0.000 1.006 364 S CA 0.666 58.852 58.200 -0.025 0.000 0.957 364 S CB 0.097 63.276 63.200 -0.036 0.000 0.773 364 S HN 0.541 nan 8.310 nan 0.000 0.507 365 G N 0.978 109.755 108.800 -0.039 0.000 2.132 365 G HA2 -0.249 3.711 3.960 0.001 0.000 0.234 365 G HA3 -0.249 3.711 3.960 0.001 0.000 0.234 365 G C 0.341 175.219 174.900 -0.037 0.000 0.989 365 G CA 0.332 45.411 45.100 -0.034 0.000 0.676 365 G HN 0.575 nan 8.290 nan 0.000 0.522 366 E N -0.099 120.068 120.200 -0.056 0.000 2.478 366 E HA 0.236 4.586 4.350 0.001 0.000 0.194 366 E C 1.239 177.833 176.600 -0.010 0.000 1.045 366 E CA 0.747 57.126 56.400 -0.035 0.000 0.868 366 E CB 0.226 29.890 29.700 -0.060 0.000 0.885 366 E HN 0.715 nan 8.360 nan 0.000 0.505 367 S N -1.097 114.562 115.700 -0.068 0.000 2.627 367 S HA 0.403 4.874 4.470 0.001 0.000 0.283 367 S C 0.314 174.914 174.600 0.001 0.000 1.127 367 S CA -0.909 57.287 58.200 -0.006 0.000 0.863 367 S CB 1.452 64.559 63.200 -0.154 0.000 1.121 367 S HN -0.149 nan 8.310 nan 0.000 0.479 368 I N 0.069 120.663 120.570 0.040 0.000 3.649 368 I HA 0.382 4.552 4.170 0.001 0.000 0.234 368 I C 0.631 176.747 176.117 -0.002 0.000 1.053 368 I CA 0.559 61.872 61.300 0.021 0.000 1.538 368 I CB -0.543 37.482 38.000 0.041 0.000 1.445 368 I HN 0.545 nan 8.210 nan 0.000 0.464 369 R N 1.121 121.631 120.500 0.016 0.000 2.494 369 R HA 0.461 4.801 4.340 0.001 0.000 0.305 369 R C -1.057 175.245 176.300 0.004 0.000 0.959 369 R CA -0.262 55.833 56.100 -0.008 0.000 0.864 369 R CB 1.599 31.898 30.300 -0.000 0.000 1.159 369 R HN 0.151 nan 8.270 nan 0.000 0.446 370 T N 4.275 118.803 114.554 -0.042 0.000 2.756 370 T HA 0.422 4.772 4.350 0.001 0.000 0.290 370 T C 0.374 175.048 174.700 -0.043 0.000 0.985 370 T CA -0.519 61.560 62.100 -0.034 0.000 0.955 370 T CB 0.818 69.622 68.868 -0.107 0.000 0.930 370 T HN 0.200 nan 8.240 nan 0.000 0.451 371 I N 4.555 125.114 120.570 -0.018 0.000 2.325 371 I HA 0.286 4.457 4.170 0.001 0.000 0.291 371 I C 0.141 176.230 176.117 -0.048 0.000 1.019 371 I CA -0.727 60.560 61.300 -0.020 0.000 1.302 371 I CB 0.769 38.766 38.000 -0.006 0.000 1.401 371 I HN 0.503 nan 8.210 nan 0.000 0.485 372 L N 6.712 127.889 121.223 -0.076 0.000 2.260 372 L HA 0.317 4.657 4.340 0.001 0.000 0.289 372 L C 0.588 177.311 176.870 -0.244 0.000 1.057 372 L CA -0.466 54.269 54.840 -0.174 0.000 0.811 372 L CB 1.027 42.950 42.059 -0.228 0.000 1.184 372 L HN 0.631 nan 8.230 nan 0.000 0.429 373 T N -0.524 113.912 114.554 -0.197 0.000 2.829 373 T HA 0.592 4.943 4.350 0.001 0.000 0.282 373 T C -0.155 174.438 174.700 -0.178 0.000 0.990 373 T CA -0.563 61.470 62.100 -0.112 0.000 1.028 373 T CB 1.009 69.865 68.868 -0.019 0.000 0.951 373 T HN 0.090 nan 8.240 nan 0.000 0.460 374 F N 0.000 119.959 119.950 0.015 0.000 2.286 374 F HA 0.000 4.527 4.527 0.000 0.000 0.279 374 F CA 0.000 58.006 58.000 0.010 0.000 1.383 374 F CB 0.000 38.922 39.000 -0.130 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574