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 1b5q_1_C DATA FIRST_RESID 5 DATA SEQUENCE PRVIVVGAGM SGISAAKRLS EAGITDLLIL EATDHIGGRM HKTNFAGINV DATA SEQUENCE ELGANWVEGV NGGKMNPIWP IVNSTLKLRN FRSDFDYLAQ NVYKEDGGVY DATA SEQUENCE DEDYVQKRIE LADSVEEMGE KLSATLHASG RDDMSILAMQ RLNEHQPNGP DATA SEQUENCE ATPVDMVVDY YKFDYEFAEP PRVTSLQNTV PLATFSDFGD DVYFVADQRG DATA SEQUENCE YEAVVYYLAG QYLKTDDKSG KIVDPRLQLN KVVREIKYSP GGVTVKTEDN DATA SEQUENCE SVYSADYVMV SASLGVLQSD LIQFKPKLPT WKVRAIYQFD MAVYTKIFLK DATA SEQUENCE FPRKFWPEGK GREFFLYASS RRGYYGVWQE FEKQYPDANV LLVTVTDEES DATA SEQUENCE RRIEQQSDEQ TKAEIMQVLR KMFPGKDVPD ATDILVPRWW SDRFYKGTFS DATA SEQUENCE NWPVGVNRYE YDQLRAPVGR VYFTGEHTSE HYNGYVHGAY LSGIDSAEIL DATA SEQUENCE INcAQKKMcK YH 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.341 177.300 0.068 0.000 1.155 5 P CA 0.000 63.151 63.100 0.085 0.000 0.800 5 P CB 0.000 31.802 31.700 0.170 0.000 0.726 6 R N 0.843 121.390 120.500 0.078 0.000 2.265 6 R HA 0.647 4.987 4.340 0.001 0.000 0.319 6 R C -1.045 175.302 176.300 0.078 0.000 1.006 6 R CA -0.450 55.681 56.100 0.051 0.000 0.880 6 R CB 0.922 31.244 30.300 0.036 0.000 1.077 6 R HN 0.269 nan 8.270 nan 0.000 0.454 7 V N 6.598 126.536 119.914 0.040 0.000 2.588 7 V HA 0.394 4.514 4.120 0.001 0.000 0.304 7 V C -0.110 175.980 176.094 -0.008 0.000 1.042 7 V CA -0.755 61.569 62.300 0.039 0.000 0.877 7 V CB 1.929 33.741 31.823 -0.020 0.000 0.996 7 V HN 0.730 nan 8.190 nan 0.000 0.425 8 I N 4.442 125.005 120.570 -0.011 0.000 2.353 8 I HA 0.433 4.604 4.170 0.001 0.000 0.293 8 I C -0.526 175.554 176.117 -0.062 0.000 0.992 8 I CA -0.647 60.620 61.300 -0.056 0.000 1.268 8 I CB 1.867 39.832 38.000 -0.059 0.000 1.387 8 I HN 0.284 nan 8.210 nan 0.000 0.478 9 V N 7.443 127.309 119.914 -0.079 0.000 2.357 9 V HA 0.254 4.375 4.120 0.001 0.000 0.284 9 V C 0.033 176.076 176.094 -0.084 0.000 1.018 9 V CA -0.710 61.547 62.300 -0.072 0.000 0.841 9 V CB 1.702 33.489 31.823 -0.061 0.000 0.991 9 V HN 0.361 nan 8.190 nan 0.000 0.437 10 V N 4.737 124.605 119.914 -0.075 0.000 2.385 10 V HA 0.802 4.923 4.120 0.001 0.000 0.269 10 V C 0.724 176.778 176.094 -0.066 0.000 1.043 10 V CA 0.561 62.811 62.300 -0.083 0.000 0.906 10 V CB 0.498 32.279 31.823 -0.070 0.000 0.995 10 V HN 1.288 nan 8.190 nan 0.000 0.467 11 G N 4.211 112.957 108.800 -0.091 0.000 2.911 11 G HA2 0.301 4.261 3.960 0.001 0.000 0.686 11 G HA3 0.301 4.261 3.960 0.001 0.000 0.686 11 G C -0.248 174.618 174.900 -0.056 0.000 1.136 11 G CA -0.302 44.751 45.100 -0.078 0.000 0.764 11 G HN 1.540 nan 8.290 nan 0.000 0.626 12 A N 1.561 124.344 122.820 -0.062 0.000 3.041 12 A HA 0.805 5.125 4.320 0.001 0.000 0.307 12 A C 1.230 178.808 177.584 -0.011 0.000 1.116 12 A CA 1.060 53.069 52.037 -0.047 0.000 1.001 12 A CB -0.156 18.791 19.000 -0.087 0.000 1.112 12 A HN 2.158 nan 8.150 nan 0.000 0.556 13 G N -1.108 107.714 108.800 0.037 0.000 2.525 13 G HA2 0.383 4.343 3.960 0.001 0.000 0.287 13 G HA3 0.383 4.343 3.960 0.001 0.000 0.287 13 G C 0.882 175.822 174.900 0.067 0.000 1.350 13 G CA 0.107 45.258 45.100 0.085 0.000 1.039 13 G HN 0.318 nan 8.290 nan 0.000 0.513 14 M N 0.594 120.242 119.600 0.080 0.000 2.108 14 M HA -0.138 4.342 4.480 0.001 0.000 0.261 14 M C 2.616 178.971 176.300 0.093 0.000 1.066 14 M CA 2.692 58.048 55.300 0.093 0.000 1.107 14 M CB -0.673 31.983 32.600 0.095 0.000 1.356 14 M HN 0.551 nan 8.290 nan 0.000 0.406 15 S N -0.924 114.820 115.700 0.074 0.000 2.371 15 S HA 0.042 4.513 4.470 0.001 0.000 0.224 15 S C 2.208 176.815 174.600 0.013 0.000 1.029 15 S CA 0.907 59.129 58.200 0.037 0.000 0.978 15 S CB -1.751 61.467 63.200 0.029 0.000 0.833 15 S HN 0.586 nan 8.310 nan 0.000 0.466 16 G N 2.262 111.076 108.800 0.023 0.000 2.418 16 G HA2 -0.066 3.894 3.960 0.001 0.000 0.217 16 G HA3 -0.066 3.894 3.960 0.001 0.000 0.217 16 G C 1.393 176.301 174.900 0.014 0.000 1.158 16 G CA 0.967 46.069 45.100 0.003 0.000 0.771 16 G HN 0.462 nan 8.290 nan 0.000 0.545 17 I N 1.148 121.745 120.570 0.046 0.000 2.315 17 I HA -0.086 4.085 4.170 0.001 0.000 0.248 17 I C 2.890 179.064 176.117 0.094 0.000 1.117 17 I CA 1.387 62.754 61.300 0.112 0.000 1.404 17 I CB -0.877 37.181 38.000 0.096 0.000 1.071 17 I HN 0.258 nan 8.210 nan 0.000 0.419 18 S N 0.734 116.460 115.700 0.043 0.000 2.368 18 S HA -0.100 4.370 4.470 0.001 0.000 0.224 18 S C 2.250 176.762 174.600 -0.147 0.000 1.029 18 S CA 1.382 59.557 58.200 -0.041 0.000 0.988 18 S CB -0.064 63.089 63.200 -0.080 0.000 0.838 18 S HN 0.451 nan 8.310 nan 0.000 0.462 19 A N 1.446 124.193 122.820 -0.122 0.000 1.877 19 A HA 0.198 4.519 4.320 0.001 0.000 0.216 19 A C 2.479 179.944 177.584 -0.198 0.000 1.186 19 A CA 1.859 53.805 52.037 -0.153 0.000 0.620 19 A CB -1.445 17.487 19.000 -0.113 0.000 0.822 19 A HN 0.767 nan 8.150 nan 0.000 0.443 20 A N -0.213 122.504 122.820 -0.172 0.000 1.972 20 A HA -0.176 4.144 4.320 0.001 0.000 0.219 20 A C 2.107 179.328 177.584 -0.606 0.000 1.169 20 A CA 2.086 53.980 52.037 -0.238 0.000 0.635 20 A CB -0.443 18.538 19.000 -0.033 0.000 0.810 20 A HN 0.601 nan 8.150 nan 0.000 0.446 21 K N -0.665 119.275 120.400 -0.766 0.000 2.057 21 K HA -0.187 4.133 4.320 0.001 0.000 0.206 21 K C 2.231 178.518 176.600 -0.521 0.000 1.050 21 K CA 1.579 57.235 56.287 -1.052 0.000 0.935 21 K CB -0.125 32.078 32.500 -0.496 0.000 0.715 21 K HN 0.270 nan 8.250 nan 0.000 0.439 22 R N 0.936 121.232 120.500 -0.340 0.000 2.090 22 R HA 0.030 4.370 4.340 0.001 0.000 0.228 22 R C 2.009 178.175 176.300 -0.224 0.000 1.110 22 R CA 1.197 57.154 56.100 -0.237 0.000 0.973 22 R CB -0.500 29.678 30.300 -0.203 0.000 0.869 22 R HN 0.265 nan 8.270 nan 0.000 0.440 23 L N -0.333 120.742 121.223 -0.247 0.000 2.017 23 L HA -0.166 4.174 4.340 0.001 0.000 0.208 23 L C 2.464 179.221 176.870 -0.188 0.000 1.073 23 L CA 1.831 56.546 54.840 -0.208 0.000 0.745 23 L CB -0.754 41.184 42.059 -0.201 0.000 0.894 23 L HN 0.308 nan 8.230 nan 0.000 0.432 24 S N -0.108 115.446 115.700 -0.243 0.000 2.370 24 S HA -0.243 4.227 4.470 0.001 0.000 0.226 24 S C 1.782 176.299 174.600 -0.138 0.000 1.033 24 S CA 1.755 59.846 58.200 -0.182 0.000 1.011 24 S CB -0.212 62.831 63.200 -0.263 0.000 0.852 24 S HN 0.465 nan 8.310 nan 0.000 0.457 25 E N 0.537 120.639 120.200 -0.163 0.000 2.268 25 E HA 0.013 4.364 4.350 0.001 0.000 0.195 25 E C 1.908 178.456 176.600 -0.086 0.000 0.995 25 E CA 0.809 57.146 56.400 -0.105 0.000 0.836 25 E CB -0.193 29.446 29.700 -0.102 0.000 0.763 25 E HN 0.627 nan 8.360 nan 0.000 0.491 26 A N 0.278 123.037 122.820 -0.101 0.000 2.251 26 A HA 0.303 4.624 4.320 0.001 0.000 0.209 26 A C 1.685 179.226 177.584 -0.071 0.000 1.187 26 A CA 0.670 52.656 52.037 -0.086 0.000 0.823 26 A CB -0.208 18.728 19.000 -0.106 0.000 0.846 26 A HN 0.310 nan 8.150 nan 0.000 0.486 27 G N -0.880 107.879 108.800 -0.068 0.000 2.157 27 G HA2 -0.211 3.750 3.960 0.001 0.000 0.248 27 G HA3 -0.211 3.750 3.960 0.001 0.000 0.248 27 G C 0.095 174.963 174.900 -0.052 0.000 0.979 27 G CA 0.170 45.239 45.100 -0.050 0.000 0.650 27 G HN 0.477 nan 8.290 nan 0.000 0.529 28 I N 2.648 123.174 120.570 -0.074 0.000 2.269 28 I HA 0.305 4.476 4.170 0.001 0.000 0.293 28 I C 1.620 177.702 176.117 -0.058 0.000 1.106 28 I CA 0.549 61.808 61.300 -0.069 0.000 1.248 28 I CB 0.955 38.895 38.000 -0.101 0.000 1.444 28 I HN 0.244 nan 8.210 nan 0.000 0.497 29 T N -0.921 113.614 114.554 -0.031 0.000 3.054 29 T HA 0.061 4.411 4.350 0.001 0.000 0.255 29 T C 0.654 175.354 174.700 -0.001 0.000 1.035 29 T CA -0.282 61.812 62.100 -0.011 0.000 0.941 29 T CB -0.048 68.822 68.868 0.003 0.000 1.026 29 T HN 0.335 nan 8.240 nan 0.000 0.533 30 D N 1.938 122.335 120.400 -0.005 0.000 2.558 30 D HA 0.313 4.953 4.640 0.001 0.000 0.221 30 D C -0.444 175.854 176.300 -0.003 0.000 1.143 30 D CA -0.332 53.669 54.000 0.002 0.000 1.010 30 D CB -0.562 40.243 40.800 0.008 0.000 1.068 30 D HN 0.455 nan 8.370 nan 0.000 0.511 31 L N 2.192 123.412 121.223 -0.005 0.000 2.333 31 L HA 0.565 4.906 4.340 0.001 0.000 0.269 31 L C -0.688 176.167 176.870 -0.026 0.000 1.010 31 L CA -1.319 53.512 54.840 -0.015 0.000 0.818 31 L CB 2.100 44.158 42.059 -0.003 0.000 1.306 31 L HN 0.116 nan 8.230 nan 0.000 0.430 32 L N 3.309 124.499 121.223 -0.055 0.000 2.446 32 L HA 0.541 4.882 4.340 0.001 0.000 0.268 32 L C -1.094 175.701 176.870 -0.125 0.000 0.975 32 L CA 0.020 54.798 54.840 -0.104 0.000 0.848 32 L CB 1.382 43.346 42.059 -0.158 0.000 1.225 32 L HN 0.374 nan 8.230 nan 0.000 0.410 33 I N 6.138 126.642 120.570 -0.111 0.000 2.312 33 I HA 0.334 4.504 4.170 0.001 0.000 0.290 33 I C -0.602 175.421 176.117 -0.155 0.000 1.008 33 I CA -0.380 60.854 61.300 -0.109 0.000 1.226 33 I CB 1.053 39.014 38.000 -0.064 0.000 1.371 33 I HN 0.456 nan 8.210 nan 0.000 0.468 34 L N 6.429 127.544 121.223 -0.181 0.000 2.265 34 L HA 0.452 4.792 4.340 0.001 0.000 0.289 34 L C -0.183 176.580 176.870 -0.179 0.000 1.033 34 L CA -0.472 54.246 54.840 -0.203 0.000 0.814 34 L CB 1.263 43.178 42.059 -0.240 0.000 1.203 34 L HN 0.514 nan 8.230 nan 0.000 0.423 35 E N 2.385 122.472 120.200 -0.187 0.000 2.176 35 E HA 0.506 4.857 4.350 0.001 0.000 0.267 35 E C 0.314 176.733 176.600 -0.302 0.000 0.893 35 E CA -0.319 55.946 56.400 -0.225 0.000 0.761 35 E CB 2.064 31.644 29.700 -0.199 0.000 1.133 35 E HN 0.556 nan 8.360 nan 0.000 0.409 36 A N 3.517 126.069 122.820 -0.446 0.000 1.902 36 A HA -0.028 4.292 4.320 0.001 0.000 0.217 36 A C 1.332 178.534 177.584 -0.638 0.000 1.181 36 A CA 1.853 53.471 52.037 -0.698 0.000 0.623 36 A CB -1.053 17.131 19.000 -1.360 0.000 0.818 36 A HN 0.747 nan 8.150 nan 0.000 0.443 37 T N -1.883 112.345 114.554 -0.543 0.000 2.833 37 T HA 0.356 4.707 4.350 0.001 0.000 0.292 37 T C 0.281 174.821 174.700 -0.267 0.000 1.031 37 T CA 0.190 62.073 62.100 -0.362 0.000 0.937 37 T CB 0.605 69.199 68.868 -0.457 0.000 1.256 37 T HN 0.319 nan 8.240 nan 0.000 0.551 38 D N -0.600 119.718 120.400 -0.137 0.000 2.370 38 D HA 0.101 4.742 4.640 0.001 0.000 0.230 38 D C 0.550 176.879 176.300 0.049 0.000 1.143 38 D CA -0.367 53.625 54.000 -0.014 0.000 0.834 38 D CB -0.690 40.164 40.800 0.090 0.000 0.944 38 D HN 0.858 nan 8.370 nan 0.000 0.504 39 H N -1.583 117.497 119.070 0.016 0.000 3.003 39 H HA 0.367 4.923 4.556 0.001 0.000 0.327 39 H C -0.573 174.762 175.328 0.011 0.000 1.353 39 H CA -1.168 54.918 56.048 0.064 0.000 1.142 39 H CB 0.500 30.350 29.762 0.146 0.000 1.864 39 H HN 0.018 nan 8.280 nan 0.000 0.529 40 I N -2.134 118.481 120.570 0.076 0.000 2.918 40 I HA 0.679 4.850 4.170 0.001 0.000 0.316 40 I C 1.008 177.189 176.117 0.106 0.000 1.001 40 I CA 0.126 61.390 61.300 -0.060 0.000 1.142 40 I CB 1.569 39.408 38.000 -0.269 0.000 1.356 40 I HN 0.973 nan 8.210 nan 0.000 0.524 41 G N 1.385 110.230 108.800 0.075 0.000 2.391 41 G HA2 0.014 3.974 3.960 0.001 0.000 0.204 41 G HA3 0.014 3.974 3.960 0.001 0.000 0.204 41 G C 0.952 175.988 174.900 0.227 0.000 1.012 41 G CA 0.095 45.298 45.100 0.172 0.000 0.651 41 G HN 1.990 nan 8.290 nan 0.000 0.494 42 G N 0.705 109.677 108.800 0.287 0.000 2.660 42 G HA2 -0.410 3.551 3.960 0.001 0.000 0.321 42 G HA3 -0.410 3.551 3.960 0.001 0.000 0.321 42 G C 0.953 176.048 174.900 0.324 0.000 1.246 42 G CA 1.483 46.816 45.100 0.389 0.000 1.000 42 G HN 1.163 nan 8.290 nan 0.000 0.550 43 R N 0.318 120.926 120.500 0.180 0.000 2.357 43 R HA 0.180 4.521 4.340 0.001 0.000 0.202 43 R C 0.841 177.163 176.300 0.037 0.000 1.047 43 R CA 0.574 56.619 56.100 -0.092 0.000 1.034 43 R CB -0.182 29.974 30.300 -0.239 0.000 0.875 43 R HN 0.424 nan 8.270 nan 0.000 0.473 44 M N 0.296 119.983 119.600 0.146 0.000 2.103 44 M HA 0.181 4.661 4.480 0.001 0.000 0.350 44 M C -1.071 175.418 176.300 0.315 0.000 1.100 44 M CA -0.358 55.020 55.300 0.129 0.000 1.042 44 M CB 1.300 33.887 32.600 -0.021 0.000 1.368 44 M HN -0.079 nan 8.290 nan 0.000 0.404 45 H N 2.828 122.022 119.070 0.206 0.000 3.099 45 H HA 0.381 4.937 4.556 0.001 0.000 0.342 45 H C -1.443 173.964 175.328 0.132 0.000 1.054 45 H CA -0.970 55.183 56.048 0.175 0.000 1.328 45 H CB 1.417 31.310 29.762 0.218 0.000 1.876 45 H HN 0.588 nan 8.280 nan 0.000 0.495 46 K N 2.592 122.702 120.400 -0.484 0.000 2.106 46 K HA 0.708 5.028 4.320 0.001 0.000 0.246 46 K C -0.828 175.487 176.600 -0.475 0.000 0.987 46 K CA -0.784 55.298 56.287 -0.341 0.000 0.904 46 K CB 2.112 34.497 32.500 -0.192 0.000 1.071 46 K HN 0.429 nan 8.250 nan 0.000 0.453 47 T N -0.049 114.340 114.554 -0.276 0.000 2.889 47 T HA 0.164 4.514 4.350 0.001 0.000 0.315 47 T C -1.577 173.027 174.700 -0.161 0.000 1.291 47 T CA -0.904 61.070 62.100 -0.210 0.000 1.028 47 T CB 1.264 70.044 68.868 -0.147 0.000 1.235 47 T HN 0.747 nan 8.240 nan 0.000 0.491 48 N N 2.794 121.430 118.700 -0.107 0.000 2.497 48 N HA 0.326 5.067 4.740 0.001 0.000 0.271 48 N C -1.460 174.037 175.510 -0.022 0.000 1.142 48 N CA 0.098 53.095 53.050 -0.088 0.000 0.965 48 N CB 0.428 38.870 38.487 -0.074 0.000 1.077 48 N HN 0.502 nan 8.380 nan 0.000 0.462 49 F N 3.085 122.888 119.950 -0.245 0.000 2.573 49 F HA 0.469 4.996 4.527 0.001 0.000 0.316 49 F C 0.143 175.826 175.800 -0.196 0.000 1.148 49 F CA -0.189 57.677 58.000 -0.223 0.000 0.940 49 F CB 1.012 39.817 39.000 -0.325 0.000 1.214 49 F HN 0.658 nan 8.300 nan 0.000 0.448 50 A N 3.781 126.188 122.820 -0.688 0.000 2.822 50 A HA 0.145 4.465 4.320 0.001 0.000 0.287 50 A C 1.613 179.032 177.584 -0.274 0.000 1.479 50 A CA 1.411 53.111 52.037 -0.561 0.000 0.779 50 A CB -2.263 16.336 19.000 -0.669 0.000 1.022 50 A HN 2.774 nan 8.150 nan 0.000 0.532 51 G N -2.053 106.620 108.800 -0.211 0.000 2.168 51 G HA2 -0.119 3.841 3.960 0.001 0.000 0.257 51 G HA3 -0.119 3.841 3.960 0.001 0.000 0.257 51 G C 0.286 175.109 174.900 -0.129 0.000 0.997 51 G CA 1.084 46.102 45.100 -0.137 0.000 0.708 51 G HN 2.533 nan 8.290 nan 0.000 0.520 52 I N -4.139 116.328 120.570 -0.172 0.000 2.828 52 I HA 0.659 4.829 4.170 0.001 0.000 0.302 52 I C -0.797 175.185 176.117 -0.225 0.000 1.101 52 I CA -1.671 59.506 61.300 -0.205 0.000 1.031 52 I CB 1.880 39.669 38.000 -0.352 0.000 1.231 52 I HN -0.170 nan 8.210 nan 0.000 0.427 53 N N 3.638 122.220 118.700 -0.196 0.000 2.419 53 N HA 0.495 5.235 4.740 0.001 0.000 0.264 53 N C -0.417 174.939 175.510 -0.258 0.000 1.031 53 N CA -0.260 52.678 53.050 -0.186 0.000 0.951 53 N CB 1.846 40.264 38.487 -0.114 0.000 1.101 53 N HN 0.613 nan 8.380 nan 0.000 0.488 54 V N -0.630 119.078 119.914 -0.343 0.000 3.019 54 V HA 0.576 4.696 4.120 0.001 0.000 0.317 54 V C 0.095 176.047 176.094 -0.238 0.000 1.094 54 V CA -0.956 61.097 62.300 -0.412 0.000 1.000 54 V CB 2.149 33.372 31.823 -1.000 0.000 1.060 54 V HN 0.303 nan 8.190 nan 0.000 0.443 55 E N 1.657 121.827 120.200 -0.051 0.000 2.229 55 E HA 0.396 4.747 4.350 0.001 0.000 0.283 55 E C 0.424 177.171 176.600 0.244 0.000 1.030 55 E CA -0.133 56.324 56.400 0.096 0.000 0.836 55 E CB 1.789 31.569 29.700 0.133 0.000 1.068 55 E HN 0.707 nan 8.360 nan 0.000 0.401 56 L N 1.365 122.748 121.223 0.267 0.000 2.341 56 L HA 0.093 4.433 4.340 0.001 0.000 0.214 56 L C 1.402 178.712 176.870 0.733 0.000 1.115 56 L CA 0.778 55.896 54.840 0.463 0.000 0.820 56 L CB 0.074 42.359 42.059 0.377 0.000 0.944 56 L HN 0.504 nan 8.230 nan 0.000 0.452 57 G N -0.889 108.249 108.800 0.564 0.000 3.407 57 G HA2 0.573 4.533 3.960 0.001 0.000 0.187 57 G HA3 0.573 4.533 3.960 0.001 0.000 0.187 57 G C -0.423 174.617 174.900 0.234 0.000 1.262 57 G CA 0.153 45.437 45.100 0.306 0.000 0.808 57 G HN 0.128 nan 8.290 nan 0.000 0.687 58 A N -0.656 122.249 122.820 0.140 0.000 2.520 58 A HA 0.366 4.686 4.320 0.001 0.000 0.235 58 A C 0.613 178.416 177.584 0.365 0.000 1.065 58 A CA 1.056 53.224 52.037 0.219 0.000 0.764 58 A CB 0.031 19.089 19.000 0.097 0.000 1.002 58 A HN 0.731 nan 8.150 nan 0.000 0.502 59 N N -0.579 118.316 118.700 0.325 0.000 2.104 59 N HA 0.114 4.854 4.740 0.001 0.000 0.227 59 N C -0.673 174.579 175.510 -0.430 0.000 1.321 59 N CA -0.288 52.660 53.050 -0.171 0.000 0.877 59 N CB 0.341 38.489 38.487 -0.566 0.000 1.117 59 N HN 0.750 nan 8.380 nan 0.000 0.486 60 W N 1.660 123.009 121.300 0.082 0.000 2.706 60 W HA 0.525 5.185 4.660 0.001 0.000 0.346 60 W C -0.655 175.992 176.519 0.214 0.000 1.071 60 W CA -0.517 56.890 57.345 0.103 0.000 1.206 60 W CB 1.423 31.016 29.460 0.222 0.000 1.413 60 W HN -0.405 nan 8.180 nan 0.000 0.542 61 V N 2.694 122.869 119.914 0.434 0.000 2.348 61 V HA 0.120 4.240 4.120 0.001 0.000 0.270 61 V C 0.032 176.362 176.094 0.394 0.000 1.037 61 V CA -0.381 62.181 62.300 0.437 0.000 0.872 61 V CB 0.732 32.815 31.823 0.433 0.000 1.002 61 V HN 0.368 nan 8.190 nan 0.000 0.464 62 E N 3.469 123.875 120.200 0.344 0.000 2.175 62 E HA 0.601 4.951 4.350 0.001 0.000 0.278 62 E C 0.473 177.031 176.600 -0.070 0.000 0.969 62 E CA -0.196 56.334 56.400 0.217 0.000 0.796 62 E CB 1.764 31.612 29.700 0.246 0.000 1.104 62 E HN 0.964 nan 8.360 nan 0.000 0.395 63 G N 1.464 110.270 108.800 0.011 0.000 2.830 63 G HA2 -0.102 3.859 3.960 0.001 0.000 0.298 63 G HA3 -0.102 3.859 3.960 0.001 0.000 0.298 63 G C -0.690 174.148 174.900 -0.102 0.000 1.031 63 G CA -0.576 44.473 45.100 -0.086 0.000 1.179 63 G HN 0.350 nan 8.290 nan 0.000 0.527 64 V N 2.582 122.464 119.914 -0.054 0.000 3.049 64 V HA 0.747 4.868 4.120 0.001 0.000 0.309 64 V C 0.707 176.742 176.094 -0.098 0.000 1.148 64 V CA -0.269 61.889 62.300 -0.236 0.000 0.990 64 V CB 2.050 33.549 31.823 -0.540 0.000 1.039 64 V HN 0.954 nan 8.190 nan 0.000 0.430 65 N N 0.487 119.109 118.700 -0.129 0.000 2.948 65 N HA -0.131 4.610 4.740 0.001 0.000 0.239 65 N C 0.387 175.906 175.510 0.015 0.000 0.954 65 N CA 1.256 54.286 53.050 -0.033 0.000 0.941 65 N CB -0.941 37.550 38.487 0.007 0.000 1.101 65 N HN 1.065 nan 8.380 nan 0.000 0.579 66 G N -0.684 108.135 108.800 0.031 0.000 2.510 66 G HA2 0.517 4.477 3.960 0.001 0.000 0.280 66 G HA3 0.517 4.477 3.960 0.001 0.000 0.280 66 G C 1.166 176.098 174.900 0.053 0.000 1.386 66 G CA 0.174 45.304 45.100 0.050 0.000 1.047 66 G HN 0.144 nan 8.290 nan 0.000 0.527 67 G N -1.287 107.538 108.800 0.042 0.000 2.443 67 G HA2 0.077 4.037 3.960 0.001 0.000 0.219 67 G HA3 0.077 4.037 3.960 0.001 0.000 0.219 67 G C 0.762 175.699 174.900 0.063 0.000 1.131 67 G CA 0.575 45.697 45.100 0.037 0.000 0.775 67 G HN 0.452 nan 8.290 nan 0.000 0.547 68 K N -0.790 119.676 120.400 0.110 0.000 2.340 68 K HA 0.519 4.840 4.320 0.001 0.000 0.244 68 K C -1.189 175.573 176.600 0.270 0.000 0.973 68 K CA -1.105 55.290 56.287 0.180 0.000 0.828 68 K CB 2.210 34.830 32.500 0.201 0.000 1.226 68 K HN 0.032 nan 8.250 nan 0.000 0.437 69 M N 2.764 122.473 119.600 0.183 0.000 2.120 69 M HA 0.134 4.614 4.480 0.001 0.000 0.354 69 M C -0.368 175.806 176.300 -0.210 0.000 1.287 69 M CA -0.297 55.033 55.300 0.051 0.000 1.103 69 M CB 0.319 32.945 32.600 0.043 0.000 1.623 69 M HN 0.396 nan 8.290 nan 0.000 0.471 70 N N 7.175 125.540 118.700 -0.558 0.000 2.452 70 N HA 0.132 4.872 4.740 0.001 0.000 0.266 70 N C -1.987 173.200 175.510 -0.539 0.000 1.209 70 N CA -1.453 50.842 53.050 -1.258 0.000 0.929 70 N CB 0.974 38.873 38.487 -0.979 0.000 1.063 70 N HN 0.479 nan 8.380 nan 0.000 0.472 71 P HA -0.136 nan 4.420 nan 0.000 0.221 71 P C 1.319 178.455 177.300 -0.273 0.000 1.145 71 P CA 0.761 63.723 63.100 -0.230 0.000 0.795 71 P CB 0.404 32.055 31.700 -0.082 0.000 0.775 72 I N -1.651 118.767 120.570 -0.253 0.000 2.617 72 I HA -0.106 4.064 4.170 0.001 0.000 0.256 72 I C 2.504 178.589 176.117 -0.054 0.000 1.167 72 I CA 0.352 61.557 61.300 -0.158 0.000 1.469 72 I CB -1.643 36.364 38.000 0.012 0.000 1.098 72 I HN 0.112 nan 8.210 nan 0.000 0.436 73 W N 3.736 124.905 121.300 -0.217 0.000 2.333 73 W HA -0.190 4.471 4.660 0.001 0.000 0.316 73 W C -0.782 175.632 176.519 -0.175 0.000 1.215 73 W CA 1.727 58.957 57.345 -0.193 0.000 1.278 73 W CB -1.351 27.973 29.460 -0.226 0.000 1.154 73 W HN 0.085 nan 8.180 nan 0.000 0.486 74 P HA -0.164 nan 4.420 nan 0.000 0.218 74 P C 1.613 178.680 177.300 -0.387 0.000 1.149 74 P CA 1.923 64.789 63.100 -0.389 0.000 0.817 74 P CB -0.312 31.274 31.700 -0.188 0.000 0.785 75 I N -1.527 118.855 120.570 -0.313 0.000 2.286 75 I HA -0.168 4.002 4.170 0.001 0.000 0.245 75 I C 2.206 178.107 176.117 -0.360 0.000 1.104 75 I CA 1.151 62.258 61.300 -0.323 0.000 1.397 75 I CB -0.697 37.167 38.000 -0.227 0.000 1.072 75 I HN -0.183 nan 8.210 nan 0.000 0.417 76 V N 0.951 120.652 119.914 -0.354 0.000 2.307 76 V HA -0.248 3.873 4.120 0.001 0.000 0.245 76 V C 2.069 177.836 176.094 -0.546 0.000 1.045 76 V CA 2.207 64.289 62.300 -0.364 0.000 1.024 76 V CB -0.685 30.969 31.823 -0.281 0.000 0.651 76 V HN 0.434 nan 8.190 nan 0.000 0.449 77 N N -1.295 116.845 118.700 -0.933 0.000 2.424 77 N HA -0.022 4.719 4.740 0.001 0.000 0.178 77 N C 1.665 176.841 175.510 -0.557 0.000 1.060 77 N CA 1.081 53.569 53.050 -0.936 0.000 0.901 77 N CB 0.415 37.906 38.487 -1.660 0.000 0.979 77 N HN 0.335 nan 8.380 nan 0.000 0.451 78 S N -2.369 113.040 115.700 -0.484 0.000 2.931 78 S HA 0.121 4.591 4.470 0.001 0.000 0.251 78 S C 1.508 175.949 174.600 -0.266 0.000 1.078 78 S CA 0.161 58.171 58.200 -0.317 0.000 0.835 78 S CB -0.057 62.982 63.200 -0.269 0.000 0.798 78 S HN 0.243 nan 8.310 nan 0.000 0.495 79 T N 2.957 117.326 114.554 -0.308 0.000 2.770 79 T HA 0.165 4.515 4.350 0.001 0.000 0.263 79 T C 1.573 176.090 174.700 -0.304 0.000 1.039 79 T CA 0.998 62.910 62.100 -0.313 0.000 1.142 79 T CB -0.222 68.355 68.868 -0.485 0.000 0.868 79 T HN 0.178 nan 8.240 nan 0.000 0.435 80 L N -0.149 120.880 121.223 -0.324 0.000 2.463 80 L HA 0.280 4.620 4.340 0.001 0.000 0.219 80 L C 0.502 177.264 176.870 -0.180 0.000 1.088 80 L CA 0.094 54.794 54.840 -0.234 0.000 0.849 80 L CB -0.241 41.694 42.059 -0.207 0.000 1.012 80 L HN 0.162 nan 8.230 nan 0.000 0.468 81 K N 1.475 121.743 120.400 -0.220 0.000 3.257 81 K HA -0.163 4.157 4.320 0.001 0.000 0.270 81 K C -0.441 176.068 176.600 -0.153 0.000 0.984 81 K CA 0.221 56.391 56.287 -0.195 0.000 0.739 81 K CB -1.747 30.666 32.500 -0.145 0.000 1.351 81 K HN 0.269 nan 8.250 nan 0.000 0.463 82 L N 0.820 121.946 121.223 -0.161 0.000 2.426 82 L HA 0.171 4.512 4.340 0.001 0.000 0.271 82 L C 1.176 177.995 176.870 -0.085 0.000 1.169 82 L CA -0.350 54.432 54.840 -0.097 0.000 0.836 82 L CB 0.532 42.539 42.059 -0.085 0.000 1.112 82 L HN 0.254 nan 8.230 nan 0.000 0.465 83 R N 3.118 123.596 120.500 -0.036 0.000 2.484 83 R HA 0.056 4.396 4.340 0.001 0.000 0.293 83 R C -0.624 175.684 176.300 0.013 0.000 1.023 83 R CA 0.162 56.243 56.100 -0.031 0.000 1.037 83 R CB 0.162 30.484 30.300 0.037 0.000 0.951 83 R HN 0.872 nan 8.270 nan 0.000 0.418 84 N N 2.159 120.805 118.700 -0.090 0.000 2.610 84 N HA 0.426 5.166 4.740 0.001 0.000 0.264 84 N C -1.744 173.686 175.510 -0.134 0.000 1.348 84 N CA -0.826 52.281 53.050 0.095 0.000 0.819 84 N CB 1.074 39.703 38.487 0.237 0.000 1.521 84 N HN 0.259 nan 8.380 nan 0.000 0.497 85 F N -0.758 119.387 119.950 0.324 0.000 2.573 85 F HA 0.482 5.009 4.527 0.001 0.000 0.316 85 F C 0.375 176.274 175.800 0.165 0.000 1.148 85 F CA -0.784 57.355 58.000 0.233 0.000 0.940 85 F CB 2.163 41.230 39.000 0.112 0.000 1.214 85 F HN 0.433 nan 8.300 nan 0.000 0.448 86 R N 1.573 122.113 120.500 0.068 0.000 2.489 86 R HA 0.392 4.733 4.340 0.001 0.000 0.287 86 R C -0.464 175.809 176.300 -0.045 0.000 1.053 86 R CA 0.075 55.909 56.100 -0.444 0.000 1.036 86 R CB 0.596 30.585 30.300 -0.519 0.000 0.966 86 R HN 0.699 nan 8.270 nan 0.000 0.432 87 S N 2.699 118.420 115.700 0.036 0.000 2.537 87 S HA 0.077 4.547 4.470 0.001 0.000 0.275 87 S C -0.639 173.833 174.600 -0.213 0.000 1.272 87 S CA -0.563 57.682 58.200 0.074 0.000 1.050 87 S CB 1.225 64.549 63.200 0.207 0.000 0.961 87 S HN 0.529 nan 8.310 nan 0.000 0.496 88 D N 1.482 121.762 120.400 -0.200 0.000 2.440 88 D HA 0.295 4.935 4.640 0.001 0.000 0.239 88 D C -0.675 175.482 176.300 -0.238 0.000 1.084 88 D CA -0.627 53.292 54.000 -0.135 0.000 0.843 88 D CB 0.436 41.281 40.800 0.075 0.000 1.097 88 D HN 0.407 nan 8.370 nan 0.000 0.531 89 F N 1.388 121.374 119.950 0.061 0.000 2.660 89 F HA 0.138 4.666 4.527 0.001 0.000 0.302 89 F C 1.617 177.400 175.800 -0.028 0.000 1.103 89 F CA -0.450 57.541 58.000 -0.016 0.000 1.340 89 F CB 0.510 39.442 39.000 -0.113 0.000 1.048 89 F HN 0.223 nan 8.300 nan 0.000 0.551 90 D N -0.588 119.862 120.400 0.083 0.000 2.310 90 D HA -0.159 4.482 4.640 0.001 0.000 0.212 90 D C 1.104 177.216 176.300 -0.313 0.000 0.965 90 D CA 1.345 55.256 54.000 -0.150 0.000 0.879 90 D CB -0.171 40.436 40.800 -0.322 0.000 0.921 90 D HN 0.355 nan 8.370 nan 0.000 0.510 91 Y N -0.041 120.288 120.300 0.050 0.000 2.524 91 Y HA 0.260 4.810 4.550 0.001 0.000 0.266 91 Y C 1.899 177.826 175.900 0.044 0.000 1.180 91 Y CA -0.268 57.859 58.100 0.044 0.000 1.244 91 Y CB -0.138 38.355 38.460 0.056 0.000 1.125 91 Y HN -0.121 nan 8.280 nan 0.000 0.524 92 L N -0.262 121.031 121.223 0.117 0.000 2.081 92 L HA -0.293 4.048 4.340 0.001 0.000 0.212 92 L C 2.547 179.432 176.870 0.025 0.000 1.080 92 L CA 1.363 56.233 54.840 0.051 0.000 0.754 92 L CB -0.523 41.459 42.059 -0.128 0.000 0.893 92 L HN 0.358 nan 8.230 nan 0.000 0.433 93 A N -0.779 122.037 122.820 -0.008 0.000 2.125 93 A HA -0.214 4.106 4.320 0.001 0.000 0.219 93 A C 2.060 179.657 177.584 0.022 0.000 1.156 93 A CA 1.309 53.335 52.037 -0.020 0.000 0.671 93 A CB -0.328 18.647 19.000 -0.042 0.000 0.794 93 A HN 0.551 nan 8.150 nan 0.000 0.459 94 Q N -0.618 119.220 119.800 0.063 0.000 2.360 94 Q HA 0.112 4.453 4.340 0.001 0.000 0.202 94 Q C -0.226 175.787 176.000 0.021 0.000 0.915 94 Q CA 0.069 55.907 55.803 0.058 0.000 0.943 94 Q CB 0.258 29.063 28.738 0.111 0.000 1.064 94 Q HN 0.547 nan 8.270 nan 0.000 0.511 95 N N 0.286 119.018 118.700 0.052 0.000 2.588 95 N HA 0.148 4.889 4.740 0.001 0.000 0.298 95 N C -1.383 174.201 175.510 0.123 0.000 1.718 95 N CA 0.127 53.220 53.050 0.071 0.000 0.888 95 N CB 1.909 40.552 38.487 0.259 0.000 1.389 95 N HN -0.110 nan 8.380 nan 0.000 0.491 96 V N 1.925 121.853 119.914 0.023 0.000 2.357 96 V HA 0.355 4.476 4.120 0.001 0.000 0.284 96 V C -0.553 175.606 176.094 0.107 0.000 1.018 96 V CA -0.580 61.819 62.300 0.165 0.000 0.841 96 V CB 0.424 32.333 31.823 0.143 0.000 0.991 96 V HN 0.142 nan 8.190 nan 0.000 0.437 97 Y N 3.443 123.890 120.300 0.244 0.000 2.308 97 Y HA 0.403 4.953 4.550 0.001 0.000 0.329 97 Y C 0.936 176.912 175.900 0.126 0.000 1.111 97 Y CA -0.459 57.716 58.100 0.125 0.000 1.179 97 Y CB 1.000 39.504 38.460 0.073 0.000 1.201 97 Y HN 0.498 nan 8.280 nan 0.000 0.483 98 K N 1.572 121.953 120.400 -0.032 0.000 2.219 98 K HA -0.014 4.306 4.320 0.001 0.000 0.258 98 K C 1.127 177.754 176.600 0.045 0.000 1.008 98 K CA -0.306 55.881 56.287 -0.166 0.000 0.928 98 K CB 0.689 32.935 32.500 -0.423 0.000 0.983 98 K HN 0.792 nan 8.250 nan 0.000 0.484 99 E N 1.236 121.420 120.200 -0.026 0.000 2.130 99 E HA -0.242 4.108 4.350 0.001 0.000 0.196 99 E C 0.130 176.852 176.600 0.204 0.000 0.998 99 E CA 1.512 57.921 56.400 0.015 0.000 0.806 99 E CB 0.228 29.915 29.700 -0.022 0.000 0.738 99 E HN 0.433 nan 8.360 nan 0.000 0.459 100 D N -0.655 119.798 120.400 0.088 0.000 2.388 100 D HA 0.215 4.855 4.640 0.001 0.000 0.221 100 D C 0.008 176.330 176.300 0.036 0.000 1.133 100 D CA 0.731 54.774 54.000 0.072 0.000 0.831 100 D CB 0.872 41.693 40.800 0.034 0.000 0.962 100 D HN 0.269 nan 8.370 nan 0.000 0.502 101 G N -0.205 108.620 108.800 0.043 0.000 2.697 101 G HA2 0.421 4.381 3.960 0.001 0.000 0.684 101 G HA3 0.421 4.381 3.960 0.001 0.000 0.684 101 G C 0.121 175.005 174.900 -0.026 0.000 1.274 101 G CA -0.355 44.749 45.100 0.006 0.000 0.806 101 G HN 0.551 nan 8.290 nan 0.000 0.644 102 G N -1.304 107.505 108.800 0.014 0.000 2.787 102 G HA2 0.421 4.381 3.960 0.001 0.000 0.685 102 G HA3 0.421 4.381 3.960 0.001 0.000 0.685 102 G C 0.383 175.161 174.900 -0.204 0.000 1.437 102 G CA 0.272 45.340 45.100 -0.054 0.000 0.872 102 G HN 2.427 nan 8.290 nan 0.000 0.566 103 V N -0.761 118.958 119.914 -0.325 0.000 2.743 103 V HA 0.773 4.894 4.120 0.001 0.000 0.301 103 V C 0.692 176.674 176.094 -0.188 0.000 1.057 103 V CA -1.303 60.758 62.300 -0.399 0.000 1.006 103 V CB 1.114 32.658 31.823 -0.464 0.000 1.024 103 V HN 0.864 nan 8.190 nan 0.000 0.473 104 Y N 0.632 120.880 120.300 -0.086 0.000 2.299 104 Y HA 0.302 4.853 4.550 0.001 0.000 0.335 104 Y C 0.928 176.838 175.900 0.017 0.000 1.287 104 Y CA 0.552 58.661 58.100 0.015 0.000 1.424 104 Y CB 0.405 38.926 38.460 0.103 0.000 1.326 104 Y HN 0.951 nan 8.280 nan 0.000 0.567 105 D N 1.076 121.630 120.400 0.256 0.000 2.458 105 D HA -0.082 4.558 4.640 0.001 0.000 0.243 105 D C 1.031 177.433 176.300 0.171 0.000 1.146 105 D CA 0.315 54.413 54.000 0.164 0.000 0.877 105 D CB 0.738 41.623 40.800 0.143 0.000 1.176 105 D HN 0.671 nan 8.370 nan 0.000 0.461 106 E N 2.399 122.656 120.200 0.095 0.000 2.085 106 E HA -0.268 4.082 4.350 0.001 0.000 0.194 106 E C 0.771 177.401 176.600 0.049 0.000 0.994 106 E CA 1.385 57.820 56.400 0.059 0.000 0.801 106 E CB 0.154 29.879 29.700 0.043 0.000 0.743 106 E HN 0.587 nan 8.360 nan 0.000 0.453 107 D N -0.469 119.973 120.400 0.070 0.000 2.144 107 D HA -0.170 4.470 4.640 0.001 0.000 0.199 107 D C 1.682 178.035 176.300 0.089 0.000 0.984 107 D CA 0.834 54.871 54.000 0.062 0.000 0.834 107 D CB -0.344 40.495 40.800 0.066 0.000 0.955 107 D HN 0.307 nan 8.370 nan 0.000 0.465 108 Y N 1.920 122.218 120.300 -0.003 0.000 2.163 108 Y HA -0.189 4.361 4.550 0.001 0.000 0.288 108 Y C 2.198 178.068 175.900 -0.050 0.000 1.136 108 Y CA 0.878 58.968 58.100 -0.017 0.000 1.147 108 Y CB -0.580 37.884 38.460 0.006 0.000 0.987 108 Y HN -0.219 nan 8.280 nan 0.000 0.509 109 V N 0.587 120.354 119.914 -0.246 0.000 2.343 109 V HA -0.307 3.813 4.120 0.001 0.000 0.247 109 V C 2.370 178.307 176.094 -0.263 0.000 1.051 109 V CA 2.142 64.215 62.300 -0.378 0.000 1.036 109 V CB -0.948 30.762 31.823 -0.190 0.000 0.654 109 V HN 0.339 nan 8.190 nan 0.000 0.451 110 Q N 0.623 120.337 119.800 -0.143 0.000 2.135 110 Q HA -0.222 4.118 4.340 0.001 0.000 0.204 110 Q C 2.129 178.057 176.000 -0.120 0.000 0.981 110 Q CA 1.862 57.600 55.803 -0.109 0.000 0.856 110 Q CB -0.354 28.346 28.738 -0.065 0.000 0.902 110 Q HN 0.595 nan 8.270 nan 0.000 0.425 111 K N -0.793 119.530 120.400 -0.130 0.000 2.057 111 K HA -0.099 4.222 4.320 0.001 0.000 0.207 111 K C 2.003 178.515 176.600 -0.146 0.000 1.049 111 K CA 1.143 57.366 56.287 -0.107 0.000 0.931 111 K CB 0.032 32.495 32.500 -0.061 0.000 0.714 111 K HN 0.057 nan 8.250 nan 0.000 0.440 112 R N 0.749 121.093 120.500 -0.259 0.000 2.092 112 R HA 0.002 4.342 4.340 0.001 0.000 0.231 112 R C 2.167 178.377 176.300 -0.150 0.000 1.119 112 R CA 1.039 56.995 56.100 -0.240 0.000 0.970 112 R CB -0.673 29.395 30.300 -0.388 0.000 0.864 112 R HN 0.291 nan 8.270 nan 0.000 0.440 113 I N 0.812 121.294 120.570 -0.148 0.000 2.202 113 I HA -0.228 3.943 4.170 0.001 0.000 0.242 113 I C 1.955 178.029 176.117 -0.072 0.000 1.091 113 I CA 1.296 62.537 61.300 -0.097 0.000 1.368 113 I CB -0.280 37.659 38.000 -0.102 0.000 1.058 113 I HN 0.196 nan 8.210 nan 0.000 0.410 114 E N 0.582 120.737 120.200 -0.075 0.000 2.118 114 E HA -0.214 4.137 4.350 0.001 0.000 0.195 114 E C 2.291 178.865 176.600 -0.043 0.000 0.992 114 E CA 1.003 57.370 56.400 -0.055 0.000 0.804 114 E CB 0.001 29.670 29.700 -0.052 0.000 0.741 114 E HN 0.372 nan 8.360 nan 0.000 0.458 115 L N 0.282 121.477 121.223 -0.048 0.000 2.056 115 L HA -0.124 4.216 4.340 0.001 0.000 0.207 115 L C 2.416 179.278 176.870 -0.014 0.000 1.078 115 L CA 1.422 56.243 54.840 -0.032 0.000 0.749 115 L CB -0.885 41.151 42.059 -0.037 0.000 0.901 115 L HN 0.146 nan 8.230 nan 0.000 0.433 116 A N -0.412 122.400 122.820 -0.012 0.000 1.933 116 A HA -0.211 4.109 4.320 0.001 0.000 0.218 116 A C 1.850 179.451 177.584 0.028 0.000 1.175 116 A CA 1.774 53.827 52.037 0.026 0.000 0.628 116 A CB -0.391 18.625 19.000 0.026 0.000 0.814 116 A HN 0.375 nan 8.150 nan 0.000 0.444 117 D N -0.215 120.180 120.400 -0.009 0.000 2.149 117 D HA -0.098 4.542 4.640 0.001 0.000 0.201 117 D C 2.452 178.748 176.300 -0.006 0.000 0.972 117 D CA 1.659 55.647 54.000 -0.019 0.000 0.835 117 D CB -0.272 40.503 40.800 -0.041 0.000 0.966 117 D HN 0.575 nan 8.370 nan 0.000 0.476 118 S N -0.210 115.485 115.700 -0.009 0.000 2.406 118 S HA -0.064 4.406 4.470 0.001 0.000 0.228 118 S C 2.124 176.726 174.600 0.003 0.000 1.020 118 S CA 0.485 58.680 58.200 -0.009 0.000 0.965 118 S CB -0.412 62.777 63.200 -0.018 0.000 0.798 118 S HN 0.055 nan 8.310 nan 0.000 0.488 119 V N 2.089 122.013 119.914 0.016 0.000 2.427 119 V HA -0.121 3.999 4.120 0.001 0.000 0.248 119 V C 2.798 178.923 176.094 0.052 0.000 1.051 119 V CA 2.144 64.460 62.300 0.027 0.000 1.048 119 V CB -0.759 31.088 31.823 0.040 0.000 0.666 119 V HN 0.635 nan 8.190 nan 0.000 0.456 120 E N 0.172 120.423 120.200 0.085 0.000 2.077 120 E HA -0.245 4.106 4.350 0.001 0.000 0.193 120 E C 2.156 178.792 176.600 0.060 0.000 0.989 120 E CA 1.462 57.934 56.400 0.120 0.000 0.800 120 E CB -0.041 29.749 29.700 0.150 0.000 0.746 120 E HN 0.719 nan 8.360 nan 0.000 0.452 121 E N 0.037 120.254 120.200 0.028 0.000 2.110 121 E HA -0.204 4.147 4.350 0.001 0.000 0.193 121 E C 2.126 178.731 176.600 0.008 0.000 0.988 121 E CA 1.189 57.595 56.400 0.011 0.000 0.804 121 E CB -0.149 29.549 29.700 -0.003 0.000 0.745 121 E HN 0.405 nan 8.360 nan 0.000 0.458 122 M N 0.438 120.042 119.600 0.007 0.000 2.296 122 M HA -0.051 4.430 4.480 0.001 0.000 0.265 122 M C 2.381 178.683 176.300 0.003 0.000 1.064 122 M CA 1.310 56.611 55.300 0.001 0.000 1.109 122 M CB -0.195 32.403 32.600 -0.004 0.000 1.396 122 M HN 0.184 nan 8.290 nan 0.000 0.430 123 G N 0.176 108.984 108.800 0.012 0.000 2.408 123 G HA2 -0.178 3.783 3.960 0.001 0.000 0.217 123 G HA3 -0.178 3.783 3.960 0.001 0.000 0.217 123 G C 1.315 176.215 174.900 -0.000 0.000 1.150 123 G CA 0.593 45.696 45.100 0.005 0.000 0.776 123 G HN 0.479 nan 8.290 nan 0.000 0.542 124 E N 0.326 120.531 120.200 0.009 0.000 2.110 124 E HA -0.082 4.269 4.350 0.001 0.000 0.193 124 E C 2.467 179.061 176.600 -0.011 0.000 0.988 124 E CA 0.796 57.196 56.400 0.000 0.000 0.804 124 E CB -0.039 29.665 29.700 0.007 0.000 0.745 124 E HN 0.373 nan 8.360 nan 0.000 0.458 125 K N 0.441 120.836 120.400 -0.008 0.000 2.057 125 K HA -0.125 4.195 4.320 0.001 0.000 0.206 125 K C 2.235 178.827 176.600 -0.013 0.000 1.050 125 K CA 0.663 56.943 56.287 -0.011 0.000 0.935 125 K CB -0.137 32.358 32.500 -0.009 0.000 0.715 125 K HN 0.040 nan 8.250 nan 0.000 0.439 126 L N 1.001 122.217 121.223 -0.012 0.000 2.017 126 L HA -0.143 4.197 4.340 0.001 0.000 0.208 126 L C 2.285 179.142 176.870 -0.022 0.000 1.073 126 L CA 1.718 56.550 54.840 -0.014 0.000 0.745 126 L CB -0.762 41.289 42.059 -0.013 0.000 0.894 126 L HN -0.010 nan 8.230 nan 0.000 0.432 127 S N -0.643 115.039 115.700 -0.030 0.000 2.374 127 S HA -0.231 4.239 4.470 0.001 0.000 0.227 127 S C 2.136 176.709 174.600 -0.044 0.000 1.037 127 S CA 1.298 59.471 58.200 -0.045 0.000 1.024 127 S CB -0.570 62.599 63.200 -0.052 0.000 0.861 127 S HN 0.713 nan 8.310 nan 0.000 0.456 128 A N 0.421 123.219 122.820 -0.037 0.000 1.978 128 A HA -0.117 4.203 4.320 0.001 0.000 0.220 128 A C 2.237 179.802 177.584 -0.031 0.000 1.170 128 A CA 2.246 54.261 52.037 -0.037 0.000 0.636 128 A CB -1.119 17.863 19.000 -0.030 0.000 0.810 128 A HN 0.732 nan 8.150 nan 0.000 0.448 129 T N -2.405 112.137 114.554 -0.021 0.000 3.107 129 T HA 0.419 4.770 4.350 0.001 0.000 0.249 129 T C 0.481 175.180 174.700 -0.001 0.000 1.096 129 T CA -0.303 61.790 62.100 -0.011 0.000 1.012 129 T CB -0.526 68.339 68.868 -0.004 0.000 0.977 129 T HN 0.233 nan 8.240 nan 0.000 0.527 130 L N 2.096 123.315 121.223 -0.007 0.000 2.439 130 L HA 0.324 4.664 4.340 0.001 0.000 0.269 130 L C 0.823 177.717 176.870 0.041 0.000 1.179 130 L CA -0.836 54.015 54.840 0.018 0.000 0.828 130 L CB 0.099 42.158 42.059 -0.001 0.000 1.106 130 L HN 0.314 nan 8.230 nan 0.000 0.467 131 H N 1.529 120.589 119.070 -0.017 0.000 3.001 131 H HA 0.028 4.584 4.556 0.001 0.000 0.334 131 H C 0.915 176.240 175.328 -0.006 0.000 1.034 131 H CA 0.592 56.633 56.048 -0.011 0.000 1.420 131 H CB 1.267 31.025 29.762 -0.007 0.000 1.405 131 H HN 0.722 nan 8.280 nan 0.000 0.593 132 A N 3.192 125.728 122.820 -0.473 0.000 2.076 132 A HA -0.187 4.133 4.320 0.001 0.000 0.220 132 A C 2.319 179.879 177.584 -0.039 0.000 1.160 132 A CA 1.590 53.487 52.037 -0.233 0.000 0.653 132 A CB -0.863 17.980 19.000 -0.262 0.000 0.801 132 A HN 0.798 nan 8.150 nan 0.000 0.455 133 S N -1.925 113.873 115.700 0.165 0.000 2.515 133 S HA 0.301 4.772 4.470 0.001 0.000 0.231 133 S C 1.567 176.292 174.600 0.208 0.000 0.987 133 S CA 1.174 59.537 58.200 0.273 0.000 0.936 133 S CB -0.455 62.982 63.200 0.395 0.000 0.766 133 S HN 1.905 nan 8.310 nan 0.000 0.528 134 G N 1.508 110.415 108.800 0.179 0.000 2.176 134 G HA2 -0.324 3.637 3.960 0.001 0.000 0.253 134 G HA3 -0.324 3.637 3.960 0.001 0.000 0.253 134 G C 0.914 175.875 174.900 0.101 0.000 0.979 134 G CA 0.313 45.488 45.100 0.124 0.000 0.641 134 G HN 0.521 nan 8.290 nan 0.000 0.530 135 R N 0.171 120.734 120.500 0.104 0.000 2.193 135 R HA 0.026 4.366 4.340 0.001 0.000 0.229 135 R C 1.059 177.371 176.300 0.019 0.000 1.110 135 R CA 1.480 57.600 56.100 0.034 0.000 0.988 135 R CB -0.052 30.221 30.300 -0.044 0.000 0.871 135 R HN 0.335 nan 8.270 nan 0.000 0.458 136 D N 0.004 120.426 120.400 0.037 0.000 2.388 136 D HA 0.011 4.651 4.640 0.001 0.000 0.221 136 D C -0.327 175.977 176.300 0.006 0.000 1.133 136 D CA 0.057 54.066 54.000 0.015 0.000 0.831 136 D CB 0.039 40.855 40.800 0.026 0.000 0.962 136 D HN 0.093 nan 8.370 nan 0.000 0.502 137 D N 1.206 121.612 120.400 0.010 0.000 2.361 137 D HA 0.230 4.870 4.640 0.001 0.000 0.239 137 D C 0.341 176.627 176.300 -0.022 0.000 1.200 137 D CA 0.079 54.070 54.000 -0.015 0.000 0.915 137 D CB 0.699 41.492 40.800 -0.011 0.000 1.170 137 D HN -0.003 nan 8.370 nan 0.000 0.444 138 M N -0.970 118.603 119.600 -0.045 0.000 2.683 138 M HA 0.433 4.913 4.480 0.001 0.000 0.274 138 M C -0.613 175.642 176.300 -0.074 0.000 1.272 138 M CA -0.988 54.283 55.300 -0.048 0.000 0.833 138 M CB 1.600 34.174 32.600 -0.044 0.000 1.708 138 M HN 0.267 nan 8.290 nan 0.000 0.463 139 S N 0.287 115.942 115.700 -0.075 0.000 2.600 139 S HA 0.369 4.839 4.470 0.001 0.000 0.265 139 S C 0.925 175.441 174.600 -0.140 0.000 1.325 139 S CA -0.721 57.415 58.200 -0.107 0.000 1.002 139 S CB 0.565 63.708 63.200 -0.096 0.000 0.921 139 S HN 0.752 nan 8.310 nan 0.000 0.554 140 I N 0.651 121.100 120.570 -0.202 0.000 2.361 140 I HA -0.145 4.026 4.170 0.001 0.000 0.251 140 I C 2.299 178.274 176.117 -0.237 0.000 1.133 140 I CA 0.969 62.108 61.300 -0.268 0.000 1.413 140 I CB -0.437 37.284 38.000 -0.465 0.000 1.073 140 I HN 0.640 nan 8.210 nan 0.000 0.424 141 L N 1.261 122.366 121.223 -0.196 0.000 2.093 141 L HA -0.112 4.228 4.340 0.001 0.000 0.208 141 L C 2.546 179.363 176.870 -0.088 0.000 1.085 141 L CA 2.051 56.809 54.840 -0.137 0.000 0.755 141 L CB -0.713 41.287 42.059 -0.098 0.000 0.904 141 L HN 0.150 nan 8.230 nan 0.000 0.435 142 A N -0.402 122.371 122.820 -0.079 0.000 1.933 142 A HA -0.224 4.096 4.320 0.001 0.000 0.218 142 A C 2.355 179.911 177.584 -0.045 0.000 1.175 142 A CA 2.007 54.013 52.037 -0.052 0.000 0.628 142 A CB -0.770 18.202 19.000 -0.048 0.000 0.814 142 A HN 0.583 nan 8.150 nan 0.000 0.444 143 M N -0.192 119.371 119.600 -0.062 0.000 2.175 143 M HA -0.173 4.307 4.480 0.001 0.000 0.264 143 M C 1.929 178.211 176.300 -0.030 0.000 1.063 143 M CA 1.896 57.169 55.300 -0.045 0.000 1.119 143 M CB -0.922 31.641 32.600 -0.063 0.000 1.377 143 M HN 0.582 nan 8.290 nan 0.000 0.415 144 Q N -0.288 119.482 119.800 -0.051 0.000 2.079 144 Q HA -0.136 4.204 4.340 0.001 0.000 0.200 144 Q C 2.144 178.148 176.000 0.006 0.000 0.974 144 Q CA 1.494 57.282 55.803 -0.024 0.000 0.840 144 Q CB -0.148 28.565 28.738 -0.043 0.000 0.898 144 Q HN 0.564 nan 8.270 nan 0.000 0.430 145 R N 0.287 120.787 120.500 0.000 0.000 2.083 145 R HA -0.167 4.174 4.340 0.001 0.000 0.237 145 R C 2.360 178.699 176.300 0.065 0.000 1.137 145 R CA 1.200 57.313 56.100 0.023 0.000 0.951 145 R CB -0.531 29.770 30.300 0.002 0.000 0.851 145 R HN 0.188 nan 8.270 nan 0.000 0.434 146 L N 1.741 122.996 121.223 0.053 0.000 2.012 146 L HA -0.182 4.159 4.340 0.001 0.000 0.210 146 L C 1.425 178.403 176.870 0.181 0.000 1.073 146 L CA 1.883 56.778 54.840 0.092 0.000 0.748 146 L CB -0.546 41.538 42.059 0.043 0.000 0.891 146 L HN 0.125 nan 8.230 nan 0.000 0.431 147 N N -0.255 118.497 118.700 0.088 0.000 2.354 147 N HA -0.111 4.629 4.740 0.001 0.000 0.179 147 N C 1.502 177.010 175.510 -0.004 0.000 1.021 147 N CA 1.231 54.302 53.050 0.035 0.000 0.887 147 N CB -0.065 38.425 38.487 0.006 0.000 0.974 147 N HN 0.599 nan 8.380 nan 0.000 0.437 148 E N -0.426 119.805 120.200 0.052 0.000 2.452 148 E HA 0.029 4.379 4.350 0.001 0.000 0.197 148 E C -0.563 176.110 176.600 0.122 0.000 1.022 148 E CA -0.079 56.341 56.400 0.034 0.000 0.890 148 E CB 0.123 29.847 29.700 0.040 0.000 0.918 148 E HN 0.232 nan 8.360 nan 0.000 0.496 149 H N 1.058 120.126 119.070 -0.004 0.000 2.672 149 H HA -0.135 4.421 4.556 0.001 0.000 0.325 149 H C -0.649 174.678 175.328 -0.002 0.000 1.158 149 H CA 0.587 56.633 56.048 -0.004 0.000 1.134 149 H CB -1.544 28.217 29.762 -0.002 0.000 1.553 149 H HN 0.164 nan 8.280 nan 0.000 0.419 150 Q N -0.177 119.677 119.800 0.090 0.000 2.511 150 Q HA 0.328 4.669 4.340 0.001 0.000 0.289 150 Q C -2.140 173.872 176.000 0.019 0.000 1.021 150 Q CA -1.593 54.238 55.803 0.047 0.000 0.785 150 Q CB 2.297 31.059 28.738 0.042 0.000 1.472 150 Q HN 0.113 nan 8.270 nan 0.000 0.411 151 P HA 0.063 nan 4.420 nan 0.000 0.256 151 P C -0.869 176.432 177.300 0.002 0.000 1.384 151 P CA 0.418 63.518 63.100 -0.001 0.000 0.879 151 P CB 0.178 31.877 31.700 -0.002 0.000 1.403 152 N N -2.494 116.211 118.700 0.007 0.000 2.823 152 N HA 0.491 5.232 4.740 0.001 0.000 0.251 152 N C -0.198 175.318 175.510 0.009 0.000 1.392 152 N CA -0.916 52.138 53.050 0.006 0.000 0.864 152 N CB 0.279 38.771 38.487 0.009 0.000 1.481 152 N HN -0.176 nan 8.380 nan 0.000 0.508 153 G N -1.027 107.776 108.800 0.005 0.000 2.543 153 G HA2 0.524 4.485 3.960 0.001 0.000 0.267 153 G HA3 0.524 4.485 3.960 0.001 0.000 0.267 153 G C -2.470 172.443 174.900 0.022 0.000 1.406 153 G CA -1.737 43.367 45.100 0.008 0.000 1.048 153 G HN 0.510 nan 8.290 nan 0.000 0.548 154 P HA 0.169 nan 4.420 nan 0.000 0.257 154 P C 0.024 177.347 177.300 0.038 0.000 1.162 154 P CA 0.998 64.123 63.100 0.041 0.000 0.762 154 P CB 1.089 32.828 31.700 0.065 0.000 0.753 155 A N 2.348 125.187 122.820 0.031 0.000 2.474 155 A HA 0.196 4.517 4.320 0.001 0.000 0.221 155 A C 0.771 178.372 177.584 0.028 0.000 1.298 155 A CA 0.284 52.338 52.037 0.029 0.000 1.008 155 A CB -0.225 18.790 19.000 0.024 0.000 1.217 155 A HN 0.486 nan 8.150 nan 0.000 0.553 156 T N -2.799 111.772 114.554 0.029 0.000 2.899 156 T HA 0.453 4.803 4.350 0.001 0.000 0.284 156 T C -1.860 172.855 174.700 0.025 0.000 1.004 156 T CA -1.401 60.719 62.100 0.034 0.000 1.043 156 T CB 1.316 70.211 68.868 0.045 0.000 1.013 156 T HN -0.124 nan 8.240 nan 0.000 0.518 157 P HA -0.119 nan 4.420 nan 0.000 0.215 157 P C 1.804 179.102 177.300 -0.003 0.000 1.157 157 P CA 0.575 63.690 63.100 0.024 0.000 0.874 157 P CB -0.123 31.613 31.700 0.060 0.000 0.790 158 V N -0.050 119.828 119.914 -0.060 0.000 2.358 158 V HA -0.205 3.915 4.120 0.001 0.000 0.246 158 V C 1.658 177.681 176.094 -0.118 0.000 1.047 158 V CA 2.259 64.444 62.300 -0.191 0.000 1.035 158 V CB -1.090 30.413 31.823 -0.532 0.000 0.658 158 V HN -0.017 nan 8.190 nan 0.000 0.452 159 D N -0.284 120.069 120.400 -0.077 0.000 2.144 159 D HA -0.127 4.513 4.640 0.001 0.000 0.200 159 D C 2.197 178.511 176.300 0.024 0.000 0.978 159 D CA 1.788 55.766 54.000 -0.036 0.000 0.833 159 D CB -0.232 40.560 40.800 -0.012 0.000 0.961 159 D HN 0.454 nan 8.370 nan 0.000 0.470 160 M N -0.013 119.608 119.600 0.035 0.000 2.117 160 M HA -0.111 4.370 4.480 0.001 0.000 0.262 160 M C 2.355 178.726 176.300 0.118 0.000 1.065 160 M CA 0.800 56.147 55.300 0.078 0.000 1.114 160 M CB -0.144 32.493 32.600 0.062 0.000 1.361 160 M HN -0.106 nan 8.290 nan 0.000 0.408 161 V N -0.060 119.900 119.914 0.076 0.000 2.667 161 V HA -0.140 3.981 4.120 0.001 0.000 0.252 161 V C 2.090 178.279 176.094 0.159 0.000 1.065 161 V CA 1.173 63.539 62.300 0.110 0.000 1.083 161 V CB 0.061 31.925 31.823 0.068 0.000 0.692 161 V HN 0.246 nan 8.190 nan 0.000 0.468 162 V N 0.265 120.237 119.914 0.097 0.000 2.427 162 V HA -0.206 3.914 4.120 0.001 0.000 0.248 162 V C 2.291 178.491 176.094 0.177 0.000 1.051 162 V CA 2.374 64.740 62.300 0.111 0.000 1.048 162 V CB -0.611 31.220 31.823 0.014 0.000 0.666 162 V HN 0.679 nan 8.190 nan 0.000 0.456 163 D N -1.031 119.476 120.400 0.179 0.000 2.117 163 D HA -0.236 4.404 4.640 0.001 0.000 0.197 163 D C 2.001 178.467 176.300 0.277 0.000 0.987 163 D CA 1.379 55.533 54.000 0.255 0.000 0.829 163 D CB -0.195 40.747 40.800 0.238 0.000 0.961 163 D HN 0.517 nan 8.370 nan 0.000 0.460 164 Y N -0.560 119.822 120.300 0.137 0.000 2.181 164 Y HA -0.256 4.294 4.550 0.001 0.000 0.288 164 Y C 2.092 178.024 175.900 0.053 0.000 1.146 164 Y CA 1.908 60.076 58.100 0.113 0.000 1.164 164 Y CB -0.554 37.957 38.460 0.084 0.000 0.982 164 Y HN 0.128 nan 8.280 nan 0.000 0.515 165 Y N 0.937 121.313 120.300 0.127 0.000 2.181 165 Y HA -0.195 4.355 4.550 0.001 0.000 0.288 165 Y C 2.097 177.898 175.900 -0.166 0.000 1.146 165 Y CA 2.062 60.135 58.100 -0.046 0.000 1.164 165 Y CB -0.441 37.960 38.460 -0.097 0.000 0.982 165 Y HN -0.012 nan 8.280 nan 0.000 0.515 166 K N -1.166 118.906 120.400 -0.547 0.000 2.155 166 K HA -0.052 4.268 4.320 0.001 0.000 0.203 166 K C 1.325 177.304 176.600 -1.034 0.000 1.052 166 K CA 1.618 57.335 56.287 -0.949 0.000 0.948 166 K CB -0.117 31.852 32.500 -0.884 0.000 0.728 166 K HN 0.346 nan 8.250 nan 0.000 0.448 167 F N -0.032 119.772 119.950 -0.244 0.000 2.522 167 F HA 0.065 4.592 4.527 0.001 0.000 0.275 167 F C 1.626 177.320 175.800 -0.176 0.000 0.890 167 F CA -0.207 57.715 58.000 -0.129 0.000 1.157 167 F CB -0.141 38.885 39.000 0.043 0.000 1.117 167 F HN -0.174 nan 8.300 nan 0.000 0.787 168 D N -0.100 120.262 120.400 -0.064 0.000 2.158 168 D HA -0.253 4.387 4.640 0.001 0.000 0.197 168 D C 1.685 177.829 176.300 -0.260 0.000 0.995 168 D CA 1.371 55.186 54.000 -0.309 0.000 0.846 168 D CB -0.536 39.659 40.800 -1.007 0.000 0.941 168 D HN 0.239 nan 8.370 nan 0.000 0.456 169 Y N 0.753 120.773 120.300 -0.466 0.000 2.574 169 Y HA -0.083 4.468 4.550 0.001 0.000 0.294 169 Y C 1.900 177.705 175.900 -0.157 0.000 1.142 169 Y CA 0.959 58.926 58.100 -0.221 0.000 1.314 169 Y CB 0.112 38.412 38.460 -0.267 0.000 0.991 169 Y HN -0.111 nan 8.280 nan 0.000 0.555 170 E N -1.190 118.796 120.200 -0.356 0.000 2.175 170 E HA 0.065 4.415 4.350 0.001 0.000 0.195 170 E C 1.371 177.706 176.600 -0.441 0.000 0.934 170 E CA 0.987 57.016 56.400 -0.618 0.000 0.870 170 E CB -0.551 28.531 29.700 -1.030 0.000 0.838 170 E HN 0.365 nan 8.360 nan 0.000 0.474 171 F N -0.117 119.872 119.950 0.065 0.000 2.754 171 F HA 0.376 4.904 4.527 0.001 0.000 0.297 171 F C 1.380 177.343 175.800 0.271 0.000 1.122 171 F CA 0.227 58.325 58.000 0.163 0.000 1.400 171 F CB 0.484 39.550 39.000 0.109 0.000 1.117 171 F HN 0.131 nan 8.300 nan 0.000 0.587 172 A N 0.264 123.288 122.820 0.340 0.000 2.979 172 A HA -0.248 4.072 4.320 0.001 0.000 0.260 172 A C 0.264 177.901 177.584 0.088 0.000 1.282 172 A CA 1.406 53.569 52.037 0.209 0.000 0.971 172 A CB -2.117 16.954 19.000 0.118 0.000 1.124 172 A HN 0.495 nan 8.150 nan 0.000 0.826 173 E N -1.385 118.882 120.200 0.111 0.000 2.429 173 E HA 0.554 4.905 4.350 0.001 0.000 0.276 173 E C -3.107 173.524 176.600 0.051 0.000 0.953 173 E CA -2.391 54.036 56.400 0.045 0.000 0.787 173 E CB 1.867 31.577 29.700 0.017 0.000 1.307 173 E HN 0.169 nan 8.360 nan 0.000 0.458 174 P HA 0.154 nan 4.420 nan 0.000 0.276 174 P C -2.196 175.088 177.300 -0.027 0.000 1.244 174 P CA -1.387 61.724 63.100 0.020 0.000 0.801 174 P CB 0.290 32.002 31.700 0.020 0.000 1.006 175 P HA -0.156 nan 4.420 nan 0.000 0.218 175 P C 1.222 178.421 177.300 -0.168 0.000 1.148 175 P CA 1.613 64.576 63.100 -0.228 0.000 0.822 175 P CB -0.171 31.307 31.700 -0.370 0.000 0.784 176 R N -1.061 119.377 120.500 -0.103 0.000 2.328 176 R HA 0.023 4.363 4.340 0.001 0.000 0.207 176 R C 1.119 177.375 176.300 -0.073 0.000 1.056 176 R CA 0.947 56.997 56.100 -0.083 0.000 1.016 176 R CB -0.880 29.389 30.300 -0.051 0.000 0.872 176 R HN 0.091 nan 8.270 nan 0.000 0.471 177 V N 0.600 120.469 119.914 -0.075 0.000 3.621 177 V HA 0.048 4.168 4.120 0.001 0.000 0.263 177 V C 0.306 176.344 176.094 -0.092 0.000 1.272 177 V CA 0.576 62.835 62.300 -0.068 0.000 1.080 177 V CB 0.941 32.730 31.823 -0.055 0.000 0.816 177 V HN 0.286 nan 8.190 nan 0.000 0.451 178 T N 1.231 115.708 114.554 -0.129 0.000 2.869 178 T HA 0.195 4.546 4.350 0.001 0.000 0.295 178 T C 0.321 174.906 174.700 -0.193 0.000 0.987 178 T CA 0.260 62.248 62.100 -0.187 0.000 1.109 178 T CB 1.277 69.985 68.868 -0.266 0.000 0.932 178 T HN 0.310 nan 8.240 nan 0.000 0.518 179 S N 2.706 118.297 115.700 -0.182 0.000 2.498 179 S HA 0.060 4.530 4.470 0.001 0.000 0.281 179 S C 1.272 175.709 174.600 -0.271 0.000 1.265 179 S CA -0.821 57.260 58.200 -0.198 0.000 1.071 179 S CB -0.018 63.035 63.200 -0.245 0.000 0.894 179 S HN 0.637 nan 8.310 nan 0.000 0.491 180 L N 5.457 126.556 121.223 -0.206 0.000 2.056 180 L HA -0.033 4.308 4.340 0.001 0.000 0.207 180 L C 2.578 179.326 176.870 -0.203 0.000 1.078 180 L CA 2.082 56.810 54.840 -0.186 0.000 0.749 180 L CB -0.820 41.160 42.059 -0.131 0.000 0.901 180 L HN 0.948 nan 8.230 nan 0.000 0.433 181 Q N -0.645 119.023 119.800 -0.219 0.000 2.124 181 Q HA -0.186 4.154 4.340 0.001 0.000 0.202 181 Q C 1.027 176.821 176.000 -0.343 0.000 0.977 181 Q CA 1.696 57.362 55.803 -0.229 0.000 0.850 181 Q CB 0.014 28.639 28.738 -0.189 0.000 0.901 181 Q HN 0.619 nan 8.270 nan 0.000 0.429 182 N N -0.645 117.724 118.700 -0.553 0.000 2.235 182 N HA 0.009 4.750 4.740 0.001 0.000 0.209 182 N C 0.402 175.616 175.510 -0.493 0.000 1.122 182 N CA 0.980 53.565 53.050 -0.775 0.000 0.845 182 N CB 1.208 38.587 38.487 -1.846 0.000 1.004 182 N HN 0.347 nan 8.380 nan 0.000 0.499 183 T N -4.229 110.130 114.554 -0.325 0.000 3.080 183 T HA 0.228 4.578 4.350 0.001 0.000 0.280 183 T C 0.112 174.819 174.700 0.013 0.000 0.926 183 T CA -0.067 61.919 62.100 -0.189 0.000 0.883 183 T CB 0.384 68.941 68.868 -0.517 0.000 1.194 183 T HN -0.216 nan 8.240 nan 0.000 0.541 184 V N 4.446 124.341 119.914 -0.031 0.000 2.447 184 V HA 0.522 4.642 4.120 0.001 0.000 0.292 184 V C -2.536 173.558 176.094 -0.000 0.000 1.021 184 V CA -2.034 60.295 62.300 0.049 0.000 0.850 184 V CB 2.209 34.060 31.823 0.048 0.000 1.005 184 V HN 0.206 nan 8.190 nan 0.000 0.426 185 P HA 0.297 nan 4.420 nan 0.000 0.274 185 P C -0.899 176.452 177.300 0.084 0.000 1.256 185 P CA -0.516 62.622 63.100 0.063 0.000 0.795 185 P CB 1.502 33.224 31.700 0.037 0.000 1.038 186 L N 0.599 121.927 121.223 0.174 0.000 2.295 186 L HA 0.465 4.805 4.340 0.001 0.000 0.285 186 L C 1.506 178.443 176.870 0.112 0.000 1.035 186 L CA -0.441 54.520 54.840 0.201 0.000 0.806 186 L CB 0.685 42.988 42.059 0.407 0.000 1.214 186 L HN 0.520 nan 8.230 nan 0.000 0.426 187 A N 2.942 125.790 122.820 0.048 0.000 1.940 187 A HA -0.161 4.160 4.320 0.001 0.000 0.219 187 A C 1.911 179.487 177.584 -0.013 0.000 1.176 187 A CA 2.354 54.380 52.037 -0.019 0.000 0.631 187 A CB -0.848 18.081 19.000 -0.118 0.000 0.814 187 A HN 0.877 nan 8.150 nan 0.000 0.446 188 T N -0.597 113.949 114.554 -0.013 0.000 2.665 188 T HA -0.158 4.192 4.350 0.001 0.000 0.268 188 T C 1.456 175.851 174.700 -0.509 0.000 1.035 188 T CA 1.954 63.868 62.100 -0.310 0.000 1.151 188 T CB -0.439 67.967 68.868 -0.769 0.000 0.862 188 T HN 0.530 nan 8.240 nan 0.000 0.438 189 F N 1.364 121.287 119.950 -0.044 0.000 2.270 189 F HA 0.020 4.548 4.527 0.001 0.000 0.295 189 F C 2.877 178.640 175.800 -0.061 0.000 1.087 189 F CA 0.740 58.709 58.000 -0.052 0.000 1.365 189 F CB -0.478 38.491 39.000 -0.052 0.000 1.056 189 F HN 0.144 nan 8.300 nan 0.000 0.506 190 S N -0.361 115.373 115.700 0.057 0.000 2.383 190 S HA -0.154 4.317 4.470 0.001 0.000 0.227 190 S C 1.389 175.934 174.600 -0.092 0.000 1.026 190 S CA 1.512 59.709 58.200 -0.006 0.000 0.981 190 S CB -0.438 62.752 63.200 -0.015 0.000 0.818 190 S HN 0.256 nan 8.310 nan 0.000 0.472 191 D N 0.849 121.117 120.400 -0.221 0.000 2.197 191 D HA 0.184 4.824 4.640 0.001 0.000 0.212 191 D C 1.411 177.524 176.300 -0.312 0.000 0.963 191 D CA 0.814 54.594 54.000 -0.366 0.000 0.864 191 D CB -0.406 39.957 40.800 -0.730 0.000 1.009 191 D HN 0.546 nan 8.370 nan 0.000 0.479 192 F N 0.258 120.131 119.950 -0.128 0.000 2.754 192 F HA 0.369 4.897 4.527 0.001 0.000 0.297 192 F C 1.268 177.000 175.800 -0.114 0.000 1.122 192 F CA 0.170 58.065 58.000 -0.175 0.000 1.400 192 F CB 0.880 39.665 39.000 -0.358 0.000 1.117 192 F HN -0.033 nan 8.300 nan 0.000 0.587 193 G N 0.427 109.289 108.800 0.103 0.000 2.428 193 G HA2 -0.138 3.822 3.960 0.001 0.000 0.681 193 G HA3 -0.138 3.822 3.960 0.001 0.000 0.681 193 G C -0.683 174.338 174.900 0.201 0.000 1.340 193 G CA -0.780 44.383 45.100 0.106 0.000 0.915 193 G HN -0.029 nan 8.290 nan 0.000 0.645 194 D N -0.056 120.431 120.400 0.146 0.000 2.347 194 D HA 0.061 4.701 4.640 0.001 0.000 0.213 194 D C 0.520 176.876 176.300 0.094 0.000 0.985 194 D CA 0.640 54.715 54.000 0.126 0.000 0.879 194 D CB 0.256 41.055 40.800 -0.002 0.000 0.919 194 D HN 0.419 nan 8.370 nan 0.000 0.526 195 D N 0.399 120.863 120.400 0.106 0.000 2.329 195 D HA 0.208 4.849 4.640 0.001 0.000 0.246 195 D C 0.434 176.820 176.300 0.144 0.000 1.111 195 D CA -0.247 53.796 54.000 0.072 0.000 0.941 195 D CB 2.283 43.119 40.800 0.060 0.000 1.169 195 D HN -0.131 nan 8.370 nan 0.000 0.441 196 V N -0.892 119.074 119.914 0.088 0.000 2.789 196 V HA 0.583 4.703 4.120 0.001 0.000 0.311 196 V C -1.633 174.591 176.094 0.217 0.000 1.073 196 V CA -0.807 61.639 62.300 0.243 0.000 0.921 196 V CB 1.496 33.439 31.823 0.200 0.000 1.009 196 V HN 0.363 nan 8.190 nan 0.000 0.426 197 Y N 3.763 124.304 120.300 0.403 0.000 2.331 197 Y HA 0.591 5.142 4.550 0.001 0.000 0.334 197 Y C -0.402 175.766 175.900 0.446 0.000 0.960 197 Y CA -0.868 57.469 58.100 0.395 0.000 1.130 197 Y CB 2.051 40.614 38.460 0.172 0.000 1.164 197 Y HN 0.831 nan 8.280 nan 0.000 0.458 198 F N 4.203 124.322 119.950 0.282 0.000 2.445 198 F HA 0.463 4.990 4.527 0.001 0.000 0.359 198 F C -0.332 175.460 175.800 -0.013 0.000 1.101 198 F CA -0.535 57.334 58.000 -0.218 0.000 1.177 198 F CB 0.419 39.310 39.000 -0.182 0.000 1.110 198 F HN 0.174 nan 8.300 nan 0.000 0.522 199 V N 6.371 126.035 119.914 -0.417 0.000 2.461 199 V HA 0.515 4.636 4.120 0.001 0.000 0.275 199 V C 0.191 176.212 176.094 -0.121 0.000 1.047 199 V CA -0.231 61.931 62.300 -0.229 0.000 0.955 199 V CB 0.778 32.284 31.823 -0.527 0.000 0.988 199 V HN 0.897 nan 8.190 nan 0.000 0.471 200 A N 4.371 127.292 122.820 0.169 0.000 2.943 200 A HA 0.564 4.884 4.320 0.001 0.000 0.327 200 A C -0.620 177.089 177.584 0.207 0.000 1.141 200 A CA -0.454 51.724 52.037 0.235 0.000 0.773 200 A CB 0.248 19.405 19.000 0.260 0.000 1.143 200 A HN 0.735 nan 8.150 nan 0.000 0.463 201 D N 0.675 121.154 120.400 0.132 0.000 2.819 201 D HA 0.207 4.847 4.640 0.001 0.000 0.232 201 D C 0.222 176.566 176.300 0.073 0.000 1.160 201 D CA -0.359 53.697 54.000 0.093 0.000 0.858 201 D CB 1.715 42.540 40.800 0.042 0.000 1.610 201 D HN 0.238 nan 8.370 nan 0.000 0.481 202 Q N 1.750 121.585 119.800 0.057 0.000 2.291 202 Q HA -0.078 4.263 4.340 0.001 0.000 0.206 202 Q C 1.560 177.556 176.000 -0.007 0.000 0.976 202 Q CA 1.034 56.849 55.803 0.021 0.000 0.875 202 Q CB 0.072 28.817 28.738 0.011 0.000 0.927 202 Q HN 0.463 nan 8.270 nan 0.000 0.450 203 R N -0.227 120.271 120.500 -0.003 0.000 2.235 203 R HA 0.087 4.427 4.340 0.001 0.000 0.213 203 R C 0.722 177.021 176.300 -0.000 0.000 1.059 203 R CA 0.625 56.712 56.100 -0.020 0.000 0.997 203 R CB -0.001 30.291 30.300 -0.014 0.000 0.884 203 R HN 0.259 nan 8.270 nan 0.000 0.462 204 G N -0.313 108.503 108.800 0.028 0.000 2.705 204 G HA2 -0.317 3.643 3.960 0.001 0.000 0.686 204 G HA3 -0.317 3.643 3.960 0.001 0.000 0.686 204 G C -0.089 174.906 174.900 0.157 0.000 1.285 204 G CA -0.276 44.864 45.100 0.067 0.000 0.800 204 G HN 0.347 nan 8.290 nan 0.000 0.611 205 Y N 0.587 120.903 120.300 0.028 0.000 2.333 205 Y HA -0.157 4.394 4.550 0.001 0.000 0.290 205 Y C 2.788 178.747 175.900 0.099 0.000 1.144 205 Y CA 1.791 59.919 58.100 0.047 0.000 1.228 205 Y CB 0.179 38.662 38.460 0.038 0.000 0.985 205 Y HN 0.824 nan 8.280 nan 0.000 0.542 206 E N 0.136 120.497 120.200 0.268 0.000 2.333 206 E HA -0.197 4.153 4.350 0.001 0.000 0.198 206 E C 1.955 178.766 176.600 0.351 0.000 1.007 206 E CA 0.746 57.304 56.400 0.264 0.000 0.845 206 E CB -0.301 29.599 29.700 0.333 0.000 0.766 206 E HN 0.455 nan 8.360 nan 0.000 0.507 207 A N 1.486 124.468 122.820 0.269 0.000 2.076 207 A HA -0.092 4.228 4.320 0.001 0.000 0.220 207 A C 2.396 180.146 177.584 0.276 0.000 1.160 207 A CA 1.166 53.355 52.037 0.254 0.000 0.653 207 A CB -0.566 18.506 19.000 0.121 0.000 0.801 207 A HN 0.214 nan 8.150 nan 0.000 0.455 208 V N -0.548 119.505 119.914 0.232 0.000 2.343 208 V HA -0.228 3.893 4.120 0.001 0.000 0.247 208 V C 2.549 178.785 176.094 0.236 0.000 1.051 208 V CA 2.061 64.481 62.300 0.200 0.000 1.036 208 V CB -0.635 31.276 31.823 0.148 0.000 0.654 208 V HN 0.405 nan 8.190 nan 0.000 0.451 209 V N -1.386 118.639 119.914 0.186 0.000 2.427 209 V HA -0.245 3.876 4.120 0.001 0.000 0.248 209 V C 2.159 178.300 176.094 0.079 0.000 1.051 209 V CA 1.842 64.210 62.300 0.113 0.000 1.048 209 V CB -0.804 31.040 31.823 0.034 0.000 0.666 209 V HN 0.519 nan 8.190 nan 0.000 0.456 210 Y N -0.999 119.375 120.300 0.123 0.000 2.224 210 Y HA -0.257 4.293 4.550 0.001 0.000 0.289 210 Y C 2.433 178.394 175.900 0.101 0.000 1.146 210 Y CA 2.184 60.340 58.100 0.092 0.000 1.182 210 Y CB -0.572 37.942 38.460 0.090 0.000 0.983 210 Y HN 0.347 nan 8.280 nan 0.000 0.524 211 Y N 0.088 120.496 120.300 0.180 0.000 2.200 211 Y HA -0.220 4.330 4.550 0.001 0.000 0.290 211 Y C 1.883 177.837 175.900 0.091 0.000 1.137 211 Y CA 1.446 59.610 58.100 0.106 0.000 1.163 211 Y CB -0.591 37.914 38.460 0.075 0.000 0.988 211 Y HN 0.033 nan 8.280 nan 0.000 0.518 212 L N -0.132 121.112 121.223 0.034 0.000 2.093 212 L HA -0.156 4.184 4.340 0.001 0.000 0.208 212 L C 2.816 179.682 176.870 -0.007 0.000 1.085 212 L CA 1.089 55.906 54.840 -0.039 0.000 0.755 212 L CB -0.972 41.191 42.059 0.172 0.000 0.904 212 L HN 0.326 nan 8.230 nan 0.000 0.435 213 A N 0.326 123.120 122.820 -0.044 0.000 1.940 213 A HA -0.142 4.179 4.320 0.001 0.000 0.219 213 A C 2.313 179.652 177.584 -0.408 0.000 1.176 213 A CA 1.730 53.611 52.037 -0.260 0.000 0.631 213 A CB -1.179 17.680 19.000 -0.235 0.000 0.814 213 A HN 0.448 nan 8.150 nan 0.000 0.446 214 G N -1.383 107.291 108.800 -0.211 0.000 2.679 214 G HA2 -0.051 3.909 3.960 0.001 0.000 0.212 214 G HA3 -0.051 3.909 3.960 0.001 0.000 0.212 214 G C 1.366 176.158 174.900 -0.181 0.000 1.137 214 G CA 0.575 45.570 45.100 -0.175 0.000 0.787 214 G HN 0.646 nan 8.290 nan 0.000 0.534 215 Q N -0.975 118.717 119.800 -0.180 0.000 2.435 215 Q HA 0.020 4.361 4.340 0.001 0.000 0.207 215 Q C 1.400 177.438 176.000 0.064 0.000 0.956 215 Q CA 0.870 56.627 55.803 -0.078 0.000 0.917 215 Q CB 0.077 28.754 28.738 -0.101 0.000 0.997 215 Q HN 0.939 nan 8.270 nan 0.000 0.497 216 Y N -4.091 116.162 120.300 -0.078 0.000 2.491 216 Y HA 0.372 4.922 4.550 0.001 0.000 0.276 216 Y C 0.114 175.987 175.900 -0.045 0.000 1.041 216 Y CA -0.561 57.505 58.100 -0.057 0.000 1.191 216 Y CB 0.318 38.744 38.460 -0.057 0.000 1.365 216 Y HN -0.226 nan 8.280 nan 0.000 0.566 217 L N 3.127 123.974 121.223 -0.627 0.000 2.343 217 L HA 0.429 4.770 4.340 0.001 0.000 0.275 217 L C -0.114 176.637 176.870 -0.197 0.000 1.056 217 L CA -0.921 53.680 54.840 -0.398 0.000 0.804 217 L CB 1.546 43.318 42.059 -0.480 0.000 1.203 217 L HN 0.034 nan 8.230 nan 0.000 0.440 218 K N 1.378 121.711 120.400 -0.112 0.000 2.326 218 K HA 0.327 4.647 4.320 0.001 0.000 0.275 218 K C -0.158 176.408 176.600 -0.057 0.000 1.018 218 K CA -0.229 56.018 56.287 -0.066 0.000 0.962 218 K CB 0.934 33.410 32.500 -0.038 0.000 0.953 218 K HN 0.671 nan 8.250 nan 0.000 0.475 219 T N -1.797 112.734 114.554 -0.037 0.000 2.906 219 T HA 0.128 4.478 4.350 0.001 0.000 0.295 219 T C -0.531 174.165 174.700 -0.007 0.000 1.061 219 T CA -1.134 60.955 62.100 -0.017 0.000 1.000 219 T CB 1.676 70.538 68.868 -0.009 0.000 1.103 219 T HN 0.477 nan 8.240 nan 0.000 0.486 220 D N 1.057 121.457 120.400 0.000 0.000 2.458 220 D HA 0.019 4.659 4.640 0.001 0.000 0.243 220 D C 0.360 176.662 176.300 0.002 0.000 1.146 220 D CA -0.003 53.998 54.000 0.001 0.000 0.877 220 D CB 0.952 41.755 40.800 0.005 0.000 1.176 220 D HN 0.479 nan 8.370 nan 0.000 0.461 221 D N 3.135 123.535 120.400 0.001 0.000 2.263 221 D HA -0.154 4.486 4.640 0.001 0.000 0.208 221 D C 1.510 177.812 176.300 0.002 0.000 0.971 221 D CA 0.996 54.996 54.000 0.002 0.000 0.867 221 D CB 0.239 41.039 40.800 0.001 0.000 0.929 221 D HN 0.571 nan 8.370 nan 0.000 0.492 222 K N 0.455 120.856 120.400 0.002 0.000 2.107 222 K HA -0.036 4.285 4.320 0.001 0.000 0.211 222 K C 2.083 178.684 176.600 0.001 0.000 1.024 222 K CA 1.002 57.290 56.287 0.001 0.000 0.953 222 K CB -0.114 32.387 32.500 0.001 0.000 0.831 222 K HN 0.045 nan 8.250 nan 0.000 0.454 223 S N -0.365 115.336 115.700 0.002 0.000 2.442 223 S HA 0.004 4.475 4.470 0.001 0.000 0.236 223 S C 1.622 176.223 174.600 0.002 0.000 1.007 223 S CA 1.151 59.352 58.200 0.001 0.000 0.965 223 S CB -0.674 62.529 63.200 0.004 0.000 0.773 223 S HN 0.769 nan 8.310 nan 0.000 0.504 224 G N 1.147 109.950 108.800 0.006 0.000 2.189 224 G HA2 -0.326 3.634 3.960 0.001 0.000 0.267 224 G HA3 -0.326 3.634 3.960 0.001 0.000 0.267 224 G C 0.080 174.994 174.900 0.023 0.000 0.975 224 G CA 0.601 45.708 45.100 0.012 0.000 0.644 224 G HN 0.639 nan 8.290 nan 0.000 0.537 225 K N 0.039 120.453 120.400 0.023 0.000 2.355 225 K HA 0.423 4.744 4.320 0.001 0.000 0.270 225 K C 0.817 177.441 176.600 0.040 0.000 1.003 225 K CA -0.357 55.957 56.287 0.044 0.000 0.957 225 K CB 0.852 33.375 32.500 0.039 0.000 0.939 225 K HN 0.287 nan 8.250 nan 0.000 0.482 226 I N 2.618 123.223 120.570 0.059 0.000 2.556 226 I HA -0.090 4.080 4.170 0.001 0.000 0.284 226 I C 1.066 177.183 176.117 0.000 0.000 1.114 226 I CA 0.059 61.365 61.300 0.011 0.000 1.418 226 I CB 0.713 38.708 38.000 -0.007 0.000 1.394 226 I HN 0.450 nan 8.210 nan 0.000 0.552 227 V N 0.819 120.723 119.914 -0.017 0.000 3.330 227 V HA 0.228 4.348 4.120 0.001 0.000 0.309 227 V C 0.467 176.547 176.094 -0.022 0.000 1.481 227 V CA -0.453 61.840 62.300 -0.012 0.000 1.068 227 V CB 0.077 31.897 31.823 -0.005 0.000 0.935 227 V HN 0.682 nan 8.190 nan 0.000 0.453 228 D N 3.923 124.299 120.400 -0.040 0.000 2.487 228 D HA 0.126 4.767 4.640 0.001 0.000 0.243 228 D C -1.229 175.050 176.300 -0.034 0.000 1.154 228 D CA -0.968 53.007 54.000 -0.042 0.000 0.876 228 D CB 2.131 42.889 40.800 -0.070 0.000 1.161 228 D HN 0.255 nan 8.370 nan 0.000 0.478 229 P HA -0.001 nan 4.420 nan 0.000 0.242 229 P C 0.883 178.168 177.300 -0.026 0.000 1.197 229 P CA 0.324 63.414 63.100 -0.017 0.000 0.765 229 P CB 0.305 32.002 31.700 -0.005 0.000 0.936 230 R N -0.793 119.690 120.500 -0.028 0.000 2.316 230 R HA 0.067 4.407 4.340 0.001 0.000 0.202 230 R C 0.559 176.827 176.300 -0.054 0.000 1.029 230 R CA 0.059 56.140 56.100 -0.032 0.000 1.018 230 R CB -0.265 30.029 30.300 -0.009 0.000 0.888 230 R HN 0.163 nan 8.270 nan 0.000 0.471 231 L N 1.503 122.691 121.223 -0.059 0.000 2.287 231 L HA 0.228 4.569 4.340 0.001 0.000 0.287 231 L C -1.111 175.714 176.870 -0.075 0.000 1.022 231 L CA -0.099 54.697 54.840 -0.074 0.000 0.814 231 L CB 1.515 43.527 42.059 -0.078 0.000 1.217 231 L HN -0.104 nan 8.230 nan 0.000 0.420 232 Q N 6.196 125.938 119.800 -0.098 0.000 2.309 232 Q HA 0.448 4.788 4.340 0.001 0.000 0.270 232 Q C -0.933 175.008 176.000 -0.098 0.000 1.023 232 Q CA -0.459 55.293 55.803 -0.086 0.000 0.758 232 Q CB 2.371 31.049 28.738 -0.101 0.000 1.247 232 Q HN 0.692 nan 8.270 nan 0.000 0.455 233 L N 1.621 122.798 121.223 -0.077 0.000 2.468 233 L HA 0.311 4.652 4.340 0.001 0.000 0.254 233 L C 0.876 177.693 176.870 -0.089 0.000 1.171 233 L CA -0.583 54.200 54.840 -0.094 0.000 0.809 233 L CB 0.302 42.323 42.059 -0.064 0.000 1.155 233 L HN 0.675 nan 8.230 nan 0.000 0.473 234 N N -0.005 118.624 118.700 -0.119 0.000 2.708 234 N HA -0.161 4.579 4.740 0.001 0.000 0.249 234 N C -0.751 174.706 175.510 -0.088 0.000 1.097 234 N CA 0.879 53.870 53.050 -0.098 0.000 0.710 234 N CB -0.872 37.592 38.487 -0.039 0.000 1.032 234 N HN 0.485 nan 8.380 nan 0.000 0.551 235 K N 1.067 121.392 120.400 -0.125 0.000 2.404 235 K HA 0.361 4.681 4.320 0.001 0.000 0.257 235 K C -0.199 176.319 176.600 -0.136 0.000 1.026 235 K CA -0.456 55.779 56.287 -0.087 0.000 0.951 235 K CB 1.688 34.133 32.500 -0.093 0.000 1.203 235 K HN -0.116 nan 8.250 nan 0.000 0.446 236 V N 4.124 123.979 119.914 -0.099 0.000 2.372 236 V HA 0.076 4.196 4.120 0.001 0.000 0.261 236 V C 0.589 176.660 176.094 -0.039 0.000 1.055 236 V CA -0.774 61.467 62.300 -0.099 0.000 0.930 236 V CB 0.983 32.818 31.823 0.020 0.000 1.031 236 V HN 0.331 nan 8.190 nan 0.000 0.479 237 V N 7.783 127.657 119.914 -0.067 0.000 2.585 237 V HA 0.192 4.313 4.120 0.001 0.000 0.296 237 V C 1.238 177.307 176.094 -0.043 0.000 1.035 237 V CA 0.122 62.392 62.300 -0.050 0.000 1.084 237 V CB 0.930 32.704 31.823 -0.082 0.000 0.953 237 V HN 0.806 nan 8.190 nan 0.000 0.483 238 R N 2.747 123.222 120.500 -0.040 0.000 2.469 238 R HA 0.335 4.675 4.340 0.001 0.000 0.250 238 R C 0.311 176.558 176.300 -0.088 0.000 0.909 238 R CA 0.016 56.089 56.100 -0.045 0.000 1.050 238 R CB 0.802 31.093 30.300 -0.015 0.000 1.256 238 R HN 0.829 nan 8.270 nan 0.000 0.550 239 E N 0.378 120.516 120.200 -0.103 0.000 2.335 239 E HA 0.433 4.784 4.350 0.001 0.000 0.280 239 E C -1.429 175.089 176.600 -0.136 0.000 0.918 239 E CA -0.431 55.892 56.400 -0.128 0.000 0.765 239 E CB 1.864 31.526 29.700 -0.063 0.000 1.218 239 E HN -0.069 nan 8.360 nan 0.000 0.425 240 I N 4.108 124.564 120.570 -0.190 0.000 2.468 240 I HA 0.333 4.503 4.170 0.001 0.000 0.284 240 I C -0.665 175.512 176.117 0.100 0.000 1.038 240 I CA -0.729 60.515 61.300 -0.093 0.000 1.083 240 I CB 1.638 39.496 38.000 -0.237 0.000 1.223 240 I HN 0.284 nan 8.210 nan 0.000 0.443 241 K N 6.877 127.345 120.400 0.114 0.000 2.159 241 K HA 0.599 4.920 4.320 0.001 0.000 0.266 241 K C -1.386 175.337 176.600 0.204 0.000 0.975 241 K CA -0.682 55.673 56.287 0.114 0.000 0.865 241 K CB 2.056 34.566 32.500 0.016 0.000 1.087 241 K HN 0.485 nan 8.250 nan 0.000 0.446 242 Y N -1.644 118.677 120.300 0.036 0.000 2.562 242 Y HA 0.610 5.161 4.550 0.001 0.000 0.345 242 Y C -0.426 175.482 175.900 0.015 0.000 1.045 242 Y CA -1.082 57.032 58.100 0.024 0.000 1.028 242 Y CB 1.621 40.108 38.460 0.046 0.000 1.297 242 Y HN 0.633 nan 8.280 nan 0.000 0.463 243 S N -0.025 115.719 115.700 0.075 0.000 2.794 243 S HA 0.602 5.072 4.470 0.001 0.000 0.299 243 S C -2.654 171.983 174.600 0.062 0.000 1.179 243 S CA -1.575 56.624 58.200 -0.002 0.000 0.838 243 S CB 1.568 64.752 63.200 -0.025 0.000 1.206 243 S HN 0.429 nan 8.310 nan 0.000 0.523 244 P HA 0.194 nan 4.420 nan 0.000 0.230 244 P C 1.040 178.349 177.300 0.015 0.000 1.158 244 P CA 1.039 64.166 63.100 0.045 0.000 0.769 244 P CB -0.302 31.419 31.700 0.035 0.000 0.807 245 G N -1.977 106.819 108.800 -0.005 0.000 2.939 245 G HA2 0.479 4.440 3.960 0.001 0.000 0.216 245 G HA3 0.479 4.440 3.960 0.001 0.000 0.216 245 G C 0.532 175.384 174.900 -0.080 0.000 1.125 245 G CA 0.446 45.524 45.100 -0.036 0.000 0.766 245 G HN 0.496 nan 8.290 nan 0.000 0.541 246 G N -1.167 107.594 108.800 -0.066 0.000 2.341 246 G HA2 0.553 4.513 3.960 0.001 0.000 0.299 246 G HA3 0.553 4.513 3.960 0.001 0.000 0.299 246 G C -1.619 173.270 174.900 -0.018 0.000 1.274 246 G CA 0.257 45.297 45.100 -0.100 0.000 0.853 246 G HN 1.074 nan 8.290 nan 0.000 0.493 247 V N -3.570 116.340 119.914 -0.007 0.000 3.159 247 V HA 0.984 5.104 4.120 0.001 0.000 0.308 247 V C -0.561 175.558 176.094 0.041 0.000 1.190 247 V CA -0.697 61.637 62.300 0.056 0.000 1.037 247 V CB 1.510 33.374 31.823 0.069 0.000 1.060 247 V HN 1.102 nan 8.190 nan 0.000 0.437 248 T N 1.389 115.976 114.554 0.055 0.000 2.886 248 T HA 0.746 5.096 4.350 0.001 0.000 0.292 248 T C -1.003 173.728 174.700 0.051 0.000 1.012 248 T CA -0.427 61.700 62.100 0.045 0.000 0.982 248 T CB 1.718 70.598 68.868 0.020 0.000 1.018 248 T HN 0.839 nan 8.240 nan 0.000 0.451 249 V N 3.731 123.690 119.914 0.074 0.000 2.588 249 V HA 0.542 4.663 4.120 0.001 0.000 0.304 249 V C -0.540 175.621 176.094 0.111 0.000 1.042 249 V CA -0.936 61.406 62.300 0.069 0.000 0.877 249 V CB 2.058 33.923 31.823 0.070 0.000 0.996 249 V HN 0.730 nan 8.190 nan 0.000 0.425 250 K N 2.416 122.846 120.400 0.050 0.000 2.324 250 K HA 0.720 5.041 4.320 0.001 0.000 0.253 250 K C -0.275 176.351 176.600 0.044 0.000 0.932 250 K CA -0.657 55.652 56.287 0.036 0.000 0.799 250 K CB 2.402 34.897 32.500 -0.009 0.000 1.154 250 K HN 0.838 nan 8.250 nan 0.000 0.425 251 T N -2.090 112.506 114.554 0.070 0.000 2.936 251 T HA 0.186 4.536 4.350 0.001 0.000 0.282 251 T C 1.062 175.779 174.700 0.028 0.000 1.003 251 T CA -0.836 61.300 62.100 0.060 0.000 1.005 251 T CB 1.727 70.664 68.868 0.115 0.000 1.097 251 T HN 0.691 nan 8.240 nan 0.000 0.532 252 E N 0.256 120.471 120.200 0.025 0.000 2.204 252 E HA -0.172 4.178 4.350 0.001 0.000 0.194 252 E C 1.076 177.686 176.600 0.017 0.000 0.989 252 E CA 1.263 57.677 56.400 0.022 0.000 0.824 252 E CB -0.099 29.624 29.700 0.039 0.000 0.756 252 E HN 0.794 nan 8.360 nan 0.000 0.477 253 D N -0.313 120.100 120.400 0.021 0.000 2.352 253 D HA -0.133 4.507 4.640 0.001 0.000 0.232 253 D C 0.022 176.321 176.300 -0.003 0.000 1.055 253 D CA 0.277 54.285 54.000 0.013 0.000 0.891 253 D CB -0.209 40.602 40.800 0.019 0.000 0.897 253 D HN 0.127 nan 8.370 nan 0.000 0.529 254 N N -1.138 117.557 118.700 -0.009 0.000 2.967 254 N HA -0.147 4.593 4.740 0.001 0.000 0.241 254 N C -0.684 174.784 175.510 -0.070 0.000 0.983 254 N CA 0.776 53.807 53.050 -0.032 0.000 0.918 254 N CB -1.780 36.689 38.487 -0.030 0.000 1.109 254 N HN 0.200 nan 8.380 nan 0.000 0.567 255 S N 0.228 115.880 115.700 -0.079 0.000 2.624 255 S HA 0.579 5.050 4.470 0.001 0.000 0.263 255 S C 0.594 175.002 174.600 -0.320 0.000 1.287 255 S CA -0.312 57.747 58.200 -0.234 0.000 0.990 255 S CB 2.383 65.418 63.200 -0.276 0.000 0.950 255 S HN 0.117 nan 8.310 nan 0.000 0.561 256 V N 1.631 121.208 119.914 -0.562 0.000 2.808 256 V HA 0.480 4.600 4.120 0.001 0.000 0.308 256 V C -1.703 174.042 176.094 -0.581 0.000 1.099 256 V CA -0.671 61.407 62.300 -0.371 0.000 0.920 256 V CB 1.447 33.155 31.823 -0.191 0.000 1.014 256 V HN 0.849 nan 8.190 nan 0.000 0.425 257 Y N 0.991 121.276 120.300 -0.024 0.000 2.536 257 Y HA 0.742 5.292 4.550 0.001 0.000 0.347 257 Y C 0.376 176.264 175.900 -0.019 0.000 1.000 257 Y CA -0.735 57.352 58.100 -0.022 0.000 1.051 257 Y CB 2.527 40.972 38.460 -0.024 0.000 1.259 257 Y HN 0.526 nan 8.280 nan 0.000 0.468 258 S N 0.923 116.704 115.700 0.136 0.000 2.536 258 S HA 0.954 5.424 4.470 0.001 0.000 0.298 258 S C -0.870 173.764 174.600 0.057 0.000 1.083 258 S CA -0.627 57.613 58.200 0.067 0.000 0.995 258 S CB 1.834 65.052 63.200 0.030 0.000 1.058 258 S HN 0.853 nan 8.310 nan 0.000 0.488 259 A N 1.130 123.966 122.820 0.027 0.000 2.536 259 A HA 0.645 4.965 4.320 0.001 0.000 0.293 259 A C -0.587 176.972 177.584 -0.041 0.000 1.119 259 A CA -0.594 51.450 52.037 0.011 0.000 0.654 259 A CB 0.341 19.357 19.000 0.027 0.000 1.291 259 A HN 0.611 nan 8.150 nan 0.000 0.439 260 D N -1.043 119.319 120.400 -0.064 0.000 2.213 260 D HA 0.170 4.811 4.640 0.001 0.000 0.205 260 D C -0.541 175.392 176.300 -0.611 0.000 0.961 260 D CA 1.948 55.783 54.000 -0.275 0.000 0.853 260 D CB 0.122 40.815 40.800 -0.179 0.000 0.967 260 D HN 0.440 nan 8.370 nan 0.000 0.496 261 Y N -1.202 119.103 120.300 0.009 0.000 2.597 261 Y HA 0.428 4.979 4.550 0.001 0.000 0.340 261 Y C -0.607 175.288 175.900 -0.009 0.000 1.097 261 Y CA -1.082 57.027 58.100 0.014 0.000 1.037 261 Y CB 2.403 40.823 38.460 -0.066 0.000 1.305 261 Y HN -0.381 nan 8.280 nan 0.000 0.463 262 V N 3.409 123.423 119.914 0.166 0.000 2.709 262 V HA 0.697 4.818 4.120 0.001 0.000 0.308 262 V C -1.497 174.606 176.094 0.014 0.000 1.062 262 V CA -0.753 61.575 62.300 0.046 0.000 0.901 262 V CB 1.845 33.666 31.823 -0.002 0.000 1.003 262 V HN 0.757 nan 8.190 nan 0.000 0.425 263 M N 7.574 127.148 119.600 -0.042 0.000 2.078 263 M HA 0.601 5.081 4.480 0.001 0.000 0.320 263 M C -1.515 174.729 176.300 -0.094 0.000 0.969 263 M CA -0.142 55.117 55.300 -0.068 0.000 0.929 263 M CB 1.394 33.949 32.600 -0.075 0.000 1.504 263 M HN 0.360 nan 8.290 nan 0.000 0.419 264 V N 4.812 124.627 119.914 -0.166 0.000 2.368 264 V HA 0.353 4.473 4.120 0.001 0.000 0.266 264 V C 0.732 176.866 176.094 0.066 0.000 1.045 264 V CA 0.182 62.443 62.300 -0.064 0.000 0.899 264 V CB 0.482 32.260 31.823 -0.075 0.000 1.006 264 V HN 1.017 nan 8.190 nan 0.000 0.470 265 S N 3.391 119.131 115.700 0.066 0.000 2.539 265 S HA 0.348 4.818 4.470 0.001 0.000 0.221 265 S C 0.921 175.615 174.600 0.156 0.000 0.987 265 S CA 0.276 58.538 58.200 0.104 0.000 0.929 265 S CB 0.295 63.525 63.200 0.049 0.000 0.832 265 S HN 0.930 nan 8.310 nan 0.000 0.492 266 A N 2.569 125.469 122.820 0.133 0.000 2.492 266 A HA 0.520 4.840 4.320 0.001 0.000 0.236 266 A C 0.853 178.534 177.584 0.161 0.000 1.078 266 A CA 0.219 52.321 52.037 0.109 0.000 0.773 266 A CB -0.219 18.823 19.000 0.070 0.000 1.023 266 A HN 0.995 nan 8.150 nan 0.000 0.504 267 S N 0.887 116.644 115.700 0.095 0.000 2.576 267 S HA 0.138 4.608 4.470 0.001 0.000 0.272 267 S C 1.081 175.541 174.600 -0.233 0.000 1.352 267 S CA 0.171 58.377 58.200 0.011 0.000 1.021 267 S CB 0.357 63.616 63.200 0.099 0.000 0.887 267 S HN 1.433 nan 8.310 nan 0.000 0.542 268 L N 3.011 123.880 121.223 -0.591 0.000 2.079 268 L HA 0.111 4.451 4.340 0.001 0.000 0.210 268 L C 2.322 179.072 176.870 -0.200 0.000 1.081 268 L CA 2.534 57.046 54.840 -0.547 0.000 0.752 268 L CB -1.536 40.267 42.059 -0.427 0.000 0.896 268 L HN 0.971 nan 8.230 nan 0.000 0.433 269 G N -1.126 107.630 108.800 -0.074 0.000 2.422 269 G HA2 -0.193 3.768 3.960 0.001 0.000 0.218 269 G HA3 -0.193 3.768 3.960 0.001 0.000 0.218 269 G C 1.517 176.428 174.900 0.020 0.000 1.146 269 G CA 1.036 46.152 45.100 0.027 0.000 0.769 269 G HN 0.351 nan 8.290 nan 0.000 0.547 270 V N 0.916 120.836 119.914 0.011 0.000 2.358 270 V HA -0.079 4.041 4.120 0.001 0.000 0.246 270 V C 2.884 178.992 176.094 0.024 0.000 1.047 270 V CA 1.248 63.562 62.300 0.023 0.000 1.035 270 V CB -0.353 31.488 31.823 0.029 0.000 0.658 270 V HN 0.342 nan 8.190 nan 0.000 0.452 271 L N -0.556 120.660 121.223 -0.012 0.000 2.131 271 L HA -0.225 4.116 4.340 0.001 0.000 0.210 271 L C 2.565 179.375 176.870 -0.100 0.000 1.092 271 L CA 1.517 56.350 54.840 -0.013 0.000 0.759 271 L CB -0.548 41.453 42.059 -0.098 0.000 0.903 271 L HN 0.399 nan 8.230 nan 0.000 0.435 272 Q N -0.367 119.347 119.800 -0.143 0.000 2.297 272 Q HA -0.050 4.290 4.340 0.001 0.000 0.204 272 Q C 1.264 177.352 176.000 0.146 0.000 0.962 272 Q CA 0.682 56.397 55.803 -0.147 0.000 0.879 272 Q CB 0.156 28.872 28.738 -0.036 0.000 0.947 272 Q HN 0.567 nan 8.270 nan 0.000 0.462 273 S N 0.904 116.659 115.700 0.092 0.000 2.686 273 S HA 0.064 4.534 4.470 0.001 0.000 0.270 273 S C 0.330 174.991 174.600 0.102 0.000 1.194 273 S CA -0.391 57.867 58.200 0.098 0.000 0.990 273 S CB 0.807 64.030 63.200 0.037 0.000 1.029 273 S HN 0.192 nan 8.310 nan 0.000 0.560 274 D N -0.428 120.015 120.400 0.071 0.000 2.460 274 D HA 0.103 4.743 4.640 0.001 0.000 0.229 274 D C 1.190 177.520 176.300 0.050 0.000 1.170 274 D CA -0.427 53.620 54.000 0.079 0.000 0.827 274 D CB -0.254 40.583 40.800 0.061 0.000 0.973 274 D HN 0.317 nan 8.370 nan 0.000 0.496 275 L N 0.236 121.482 121.223 0.038 0.000 2.013 275 L HA 0.026 4.366 4.340 0.001 0.000 0.212 275 L C 0.591 177.462 176.870 0.002 0.000 1.073 275 L CA 1.586 56.439 54.840 0.021 0.000 0.753 275 L CB -0.139 41.939 42.059 0.031 0.000 0.890 275 L HN 0.125 nan 8.230 nan 0.000 0.432 276 I N 0.324 120.887 120.570 -0.011 0.000 2.321 276 I HA 0.176 4.346 4.170 0.001 0.000 0.291 276 I C 0.007 176.028 176.117 -0.160 0.000 0.998 276 I CA -0.269 60.951 61.300 -0.133 0.000 1.227 276 I CB 1.145 39.002 38.000 -0.238 0.000 1.368 276 I HN 0.204 nan 8.210 nan 0.000 0.466 277 Q N 6.363 126.066 119.800 -0.162 0.000 2.279 277 Q HA 0.381 4.722 4.340 0.001 0.000 0.256 277 Q C -1.552 174.345 176.000 -0.171 0.000 0.937 277 Q CA -0.426 55.334 55.803 -0.072 0.000 0.933 277 Q CB 0.957 29.679 28.738 -0.027 0.000 1.189 277 Q HN 0.455 nan 8.270 nan 0.000 0.417 278 F N 3.030 123.037 119.950 0.096 0.000 2.404 278 F HA 0.420 4.948 4.527 0.001 0.000 0.339 278 F C 0.225 176.115 175.800 0.150 0.000 1.105 278 F CA -0.425 57.678 58.000 0.172 0.000 1.087 278 F CB 1.496 40.616 39.000 0.200 0.000 1.143 278 F HN 0.396 nan 8.300 nan 0.000 0.491 279 K N 5.639 126.211 120.400 0.285 0.000 2.613 279 K HA 0.377 4.698 4.320 0.001 0.000 0.248 279 K C -2.837 173.612 176.600 -0.252 0.000 0.959 279 K CA -2.091 54.224 56.287 0.047 0.000 0.855 279 K CB 1.793 34.297 32.500 0.006 0.000 1.143 279 K HN 0.183 nan 8.250 nan 0.000 0.437 280 P HA 0.058 nan 4.420 nan 0.000 0.274 280 P C -0.911 176.447 177.300 0.097 0.000 1.256 280 P CA -0.340 62.686 63.100 -0.122 0.000 0.795 280 P CB 0.726 32.335 31.700 -0.152 0.000 1.038 281 K N 0.437 120.897 120.400 0.100 0.000 2.469 281 K HA 0.086 4.407 4.320 0.001 0.000 0.274 281 K C 0.457 177.125 176.600 0.113 0.000 0.983 281 K CA -0.118 56.253 56.287 0.140 0.000 0.974 281 K CB -0.228 32.315 32.500 0.071 0.000 0.913 281 K HN 0.363 nan 8.250 nan 0.000 0.493 282 L N 3.947 125.186 121.223 0.027 0.000 2.483 282 L HA 0.097 4.437 4.340 0.001 0.000 0.275 282 L C -1.715 175.034 176.870 -0.203 0.000 1.220 282 L CA -1.726 53.018 54.840 -0.160 0.000 0.833 282 L CB -0.159 41.650 42.059 -0.417 0.000 1.102 282 L HN 0.486 nan 8.230 nan 0.000 0.490 283 P HA 0.058 nan 4.420 nan 0.000 0.272 283 P C 0.461 177.535 177.300 -0.375 0.000 1.223 283 P CA -0.285 62.629 63.100 -0.311 0.000 0.784 283 P CB 0.525 32.020 31.700 -0.341 0.000 0.923 284 T N 0.570 115.038 114.554 -0.144 0.000 2.699 284 T HA -0.159 4.191 4.350 0.001 0.000 0.268 284 T C 1.553 176.227 174.700 -0.043 0.000 1.036 284 T CA 1.653 63.716 62.100 -0.062 0.000 1.147 284 T CB -0.590 68.299 68.868 0.035 0.000 0.862 284 T HN 0.636 nan 8.240 nan 0.000 0.446 285 W N 2.426 123.719 121.300 -0.011 0.000 2.342 285 W HA -0.126 4.534 4.660 0.001 0.000 0.297 285 W C 1.946 178.419 176.519 -0.075 0.000 1.213 285 W CA 1.293 58.623 57.345 -0.024 0.000 1.251 285 W CB -0.823 28.625 29.460 -0.021 0.000 1.136 285 W HN 0.154 nan 8.180 nan 0.000 0.526 286 K N 1.623 121.491 120.400 -0.887 0.000 2.031 286 K HA -0.087 4.233 4.320 0.001 0.000 0.205 286 K C 2.002 178.313 176.600 -0.482 0.000 1.049 286 K CA 2.340 58.036 56.287 -0.985 0.000 0.939 286 K CB -0.943 30.643 32.500 -1.523 0.000 0.717 286 K HN 0.047 nan 8.250 nan 0.000 0.438 287 V N 1.570 121.268 119.914 -0.360 0.000 2.407 287 V HA -0.204 3.916 4.120 0.001 0.000 0.248 287 V C 2.442 178.544 176.094 0.012 0.000 1.055 287 V CA 2.005 64.221 62.300 -0.140 0.000 1.049 287 V CB -0.485 31.326 31.823 -0.020 0.000 0.662 287 V HN 0.316 nan 8.190 nan 0.000 0.455 288 R N -0.194 120.313 120.500 0.012 0.000 2.092 288 R HA -0.054 4.286 4.340 0.001 0.000 0.231 288 R C 2.422 178.756 176.300 0.057 0.000 1.119 288 R CA 1.305 57.456 56.100 0.085 0.000 0.970 288 R CB -0.467 29.888 30.300 0.093 0.000 0.864 288 R HN 0.540 nan 8.270 nan 0.000 0.440 289 A N 1.226 124.041 122.820 -0.009 0.000 1.930 289 A HA -0.123 4.198 4.320 0.001 0.000 0.217 289 A C 2.105 179.628 177.584 -0.103 0.000 1.175 289 A CA 1.046 53.061 52.037 -0.038 0.000 0.627 289 A CB -0.393 18.561 19.000 -0.076 0.000 0.815 289 A HN 0.163 nan 8.150 nan 0.000 0.443 290 I N -1.964 118.475 120.570 -0.218 0.000 2.179 290 I HA -0.292 3.879 4.170 0.001 0.000 0.242 290 I C 2.224 178.166 176.117 -0.292 0.000 1.088 290 I CA 1.578 62.674 61.300 -0.341 0.000 1.357 290 I CB -0.305 37.368 38.000 -0.545 0.000 1.051 290 I HN 0.444 nan 8.210 nan 0.000 0.409 291 Y N 0.134 120.418 120.300 -0.028 0.000 2.519 291 Y HA -0.092 4.459 4.550 0.001 0.000 0.287 291 Y C 2.579 178.495 175.900 0.027 0.000 1.128 291 Y CA 0.478 58.580 58.100 0.003 0.000 1.282 291 Y CB -0.065 38.393 38.460 -0.004 0.000 1.027 291 Y HN 0.185 nan 8.280 nan 0.000 0.551 292 Q N -0.696 119.197 119.800 0.155 0.000 2.172 292 Q HA -0.097 4.243 4.340 0.001 0.000 0.200 292 Q C 0.212 176.281 176.000 0.115 0.000 0.964 292 Q CA 0.511 56.389 55.803 0.125 0.000 0.855 292 Q CB 0.040 28.848 28.738 0.118 0.000 0.918 292 Q HN 0.281 nan 8.270 nan 0.000 0.444 293 F N 1.430 121.346 119.950 -0.058 0.000 2.406 293 F HA 0.039 4.567 4.527 0.001 0.000 0.327 293 F C 0.087 175.861 175.800 -0.042 0.000 1.153 293 F CA -0.297 57.650 58.000 -0.090 0.000 1.218 293 F CB 0.758 39.687 39.000 -0.118 0.000 1.215 293 F HN -0.117 nan 8.300 nan 0.000 0.570 294 D N 3.028 123.254 120.400 -0.290 0.000 2.185 294 D HA 0.297 4.938 4.640 0.001 0.000 0.247 294 D C -0.851 175.445 176.300 -0.006 0.000 1.027 294 D CA -0.282 53.646 54.000 -0.121 0.000 0.861 294 D CB 1.745 42.433 40.800 -0.188 0.000 1.202 294 D HN 0.311 nan 8.370 nan 0.000 0.453 295 M N 2.364 121.982 119.600 0.030 0.000 2.066 295 M HA 0.559 5.040 4.480 0.001 0.000 0.340 295 M C -0.878 175.413 176.300 -0.016 0.000 1.053 295 M CA -0.472 54.854 55.300 0.044 0.000 0.983 295 M CB 0.919 33.559 32.600 0.067 0.000 1.520 295 M HN 0.391 nan 8.290 nan 0.000 0.428 296 A N 4.158 126.922 122.820 -0.093 0.000 2.246 296 A HA 0.872 5.192 4.320 0.001 0.000 0.291 296 A C -0.995 176.425 177.584 -0.274 0.000 1.103 296 A CA -0.656 51.271 52.037 -0.183 0.000 0.844 296 A CB 0.832 19.714 19.000 -0.196 0.000 1.136 296 A HN 0.712 nan 8.150 nan 0.000 0.500 297 V N -0.383 119.390 119.914 -0.234 0.000 2.709 297 V HA 0.459 4.580 4.120 0.001 0.000 0.308 297 V C -1.323 174.722 176.094 -0.082 0.000 1.062 297 V CA -0.316 61.893 62.300 -0.150 0.000 0.901 297 V CB 1.381 33.165 31.823 -0.065 0.000 1.003 297 V HN 0.801 nan 8.190 nan 0.000 0.425 298 Y N 2.196 122.378 120.300 -0.196 0.000 2.331 298 Y HA 0.622 5.172 4.550 0.001 0.000 0.326 298 Y C -0.214 175.745 175.900 0.099 0.000 1.020 298 Y CA -0.173 57.904 58.100 -0.039 0.000 1.136 298 Y CB 1.977 40.416 38.460 -0.036 0.000 1.157 298 Y HN 0.662 nan 8.280 nan 0.000 0.444 299 T N 6.759 121.334 114.554 0.036 0.000 2.772 299 T HA 0.326 4.677 4.350 0.001 0.000 0.288 299 T C -0.708 173.995 174.700 0.005 0.000 0.994 299 T CA -0.841 61.333 62.100 0.123 0.000 0.951 299 T CB 0.592 69.511 68.868 0.084 0.000 0.933 299 T HN 0.480 nan 8.240 nan 0.000 0.447 300 K N 3.696 124.176 120.400 0.134 0.000 2.257 300 K HA 0.376 4.696 4.320 0.001 0.000 0.270 300 K C -0.308 176.229 176.600 -0.105 0.000 1.098 300 K CA -0.250 56.032 56.287 -0.008 0.000 0.943 300 K CB 0.407 33.026 32.500 0.198 0.000 1.316 300 K HN 0.571 nan 8.250 nan 0.000 0.447 301 I N 4.333 124.786 120.570 -0.194 0.000 2.308 301 I HA 0.146 4.316 4.170 0.001 0.000 0.293 301 I C -0.238 175.721 176.117 -0.264 0.000 1.078 301 I CA -0.454 60.763 61.300 -0.139 0.000 1.292 301 I CB 0.064 38.013 38.000 -0.085 0.000 1.423 301 I HN 0.282 nan 8.210 nan 0.000 0.493 302 F N 6.837 126.662 119.950 -0.208 0.000 2.385 302 F HA 0.556 5.083 4.527 0.001 0.000 0.336 302 F C 0.081 175.737 175.800 -0.240 0.000 1.100 302 F CA -0.430 57.389 58.000 -0.302 0.000 1.116 302 F CB 0.991 39.522 39.000 -0.782 0.000 1.166 302 F HN 0.197 nan 8.300 nan 0.000 0.511 303 L N 2.921 124.278 121.223 0.223 0.000 2.408 303 L HA 0.533 4.873 4.340 0.001 0.000 0.268 303 L C -0.768 176.245 176.870 0.239 0.000 0.986 303 L CA -1.037 53.916 54.840 0.188 0.000 0.820 303 L CB 2.118 44.198 42.059 0.035 0.000 1.303 303 L HN 0.363 nan 8.230 nan 0.000 0.411 304 K N 2.150 122.586 120.400 0.060 0.000 2.244 304 K HA 0.732 5.052 4.320 0.001 0.000 0.260 304 K C -1.642 174.777 176.600 -0.303 0.000 0.951 304 K CA -0.165 56.116 56.287 -0.010 0.000 0.826 304 K CB 0.938 33.329 32.500 -0.180 0.000 1.108 304 K HN 0.271 nan 8.250 nan 0.000 0.433 305 F N 4.369 124.481 119.950 0.270 0.000 2.593 305 F HA 0.436 4.963 4.527 0.001 0.000 0.320 305 F C -1.354 174.553 175.800 0.178 0.000 1.060 305 F CA -2.029 56.131 58.000 0.267 0.000 0.940 305 F CB 2.077 41.343 39.000 0.443 0.000 1.268 305 F HN 0.497 nan 8.300 nan 0.000 0.475 306 P HA -0.019 nan 4.420 nan 0.000 0.233 306 P C -0.695 176.692 177.300 0.144 0.000 1.167 306 P CA 0.908 64.115 63.100 0.179 0.000 0.770 306 P CB 0.330 32.109 31.700 0.132 0.000 0.837 307 R N -2.286 118.320 120.500 0.177 0.000 2.690 307 R HA 0.477 4.817 4.340 0.001 0.000 0.269 307 R C -1.168 175.094 176.300 -0.063 0.000 1.037 307 R CA -1.048 55.072 56.100 0.034 0.000 0.877 307 R CB 0.923 31.223 30.300 0.001 0.000 1.255 307 R HN -0.314 nan 8.270 nan 0.000 0.467 308 K N 1.072 121.241 120.400 -0.386 0.000 2.154 308 K HA 0.318 4.639 4.320 0.001 0.000 0.264 308 K C -0.327 175.743 176.600 -0.882 0.000 1.008 308 K CA -0.307 55.296 56.287 -1.140 0.000 0.937 308 K CB 0.518 32.209 32.500 -1.348 0.000 1.002 308 K HN 0.646 nan 8.250 nan 0.000 0.469 309 F N -1.964 117.348 119.950 -1.063 0.000 2.974 309 F HA 0.294 4.821 4.527 0.001 0.000 0.357 309 F C -0.520 174.835 175.800 -0.742 0.000 1.114 309 F CA -1.258 56.343 58.000 -0.664 0.000 1.099 309 F CB -0.297 38.413 39.000 -0.484 0.000 1.205 309 F HN 0.489 nan 8.300 nan 0.000 0.535 310 W N 1.619 122.266 121.300 -1.088 0.000 2.578 310 W HA 0.903 5.563 4.660 0.001 0.000 0.364 310 W C -2.843 173.347 176.519 -0.548 0.000 1.144 310 W CA -2.720 53.997 57.345 -1.046 0.000 1.242 310 W CB -0.776 27.987 29.460 -1.160 0.000 1.382 310 W HN -0.327 nan 8.180 nan 0.000 0.625 311 P HA 0.278 nan 4.420 nan 0.000 0.277 311 P C -1.050 176.231 177.300 -0.032 0.000 1.240 311 P CA -0.276 62.760 63.100 -0.106 0.000 0.798 311 P CB 1.130 32.819 31.700 -0.018 0.000 0.979 312 E N -0.007 120.144 120.200 -0.082 0.000 2.336 312 E HA 0.714 5.064 4.350 0.001 0.000 0.267 312 E C -0.422 176.142 176.600 -0.061 0.000 0.906 312 E CA -0.888 55.486 56.400 -0.043 0.000 0.781 312 E CB 2.101 31.756 29.700 -0.075 0.000 1.261 312 E HN 0.704 nan 8.360 nan 0.000 0.436 313 G N 1.347 110.108 108.800 -0.065 0.000 2.361 313 G HA2 -0.079 3.882 3.960 0.001 0.000 0.331 313 G HA3 -0.079 3.882 3.960 0.001 0.000 0.331 313 G C -1.272 173.551 174.900 -0.127 0.000 1.324 313 G CA -1.057 43.993 45.100 -0.083 0.000 0.984 313 G HN 0.431 nan 8.290 nan 0.000 0.586 314 K N 0.225 120.526 120.400 -0.166 0.000 2.484 314 K HA 0.398 4.718 4.320 0.001 0.000 0.280 314 K C 1.515 177.840 176.600 -0.458 0.000 1.013 314 K CA 1.556 57.663 56.287 -0.300 0.000 1.029 314 K CB -0.072 32.251 32.500 -0.295 0.000 0.902 314 K HN 2.371 nan 8.250 nan 0.000 0.481 315 G N 3.988 112.437 108.800 -0.585 0.000 2.184 315 G HA2 -0.270 3.691 3.960 0.001 0.000 0.264 315 G HA3 -0.270 3.691 3.960 0.001 0.000 0.264 315 G C 0.736 175.587 174.900 -0.081 0.000 0.975 315 G CA 0.214 45.007 45.100 -0.511 0.000 0.642 315 G HN 0.675 nan 8.290 nan 0.000 0.536 316 R N 0.472 120.924 120.500 -0.080 0.000 2.299 316 R HA 0.170 4.511 4.340 0.001 0.000 0.197 316 R C 1.973 178.304 176.300 0.052 0.000 0.971 316 R CA 0.906 57.015 56.100 0.014 0.000 1.030 316 R CB -0.349 29.941 30.300 -0.016 0.000 0.932 316 R HN 0.774 nan 8.270 nan 0.000 0.477 317 E N 0.120 120.280 120.200 -0.067 0.000 2.070 317 E HA -0.137 4.214 4.350 0.001 0.000 0.197 317 E C -0.529 175.848 176.600 -0.372 0.000 1.004 317 E CA 1.054 57.258 56.400 -0.327 0.000 0.805 317 E CB 0.111 29.455 29.700 -0.593 0.000 0.744 317 E HN 0.106 nan 8.360 nan 0.000 0.451 318 F N -0.050 119.999 119.950 0.165 0.000 2.469 318 F HA 0.400 4.927 4.527 0.001 0.000 0.332 318 F C -0.335 175.687 175.800 0.369 0.000 1.103 318 F CA -1.175 56.947 58.000 0.204 0.000 0.979 318 F CB 1.408 40.547 39.000 0.231 0.000 1.137 318 F HN -0.067 nan 8.300 nan 0.000 0.463 319 F N 0.708 120.864 119.950 0.343 0.000 2.643 319 F HA 0.870 5.397 4.527 0.001 0.000 0.314 319 F C -1.994 174.029 175.800 0.371 0.000 1.096 319 F CA -1.438 56.761 58.000 0.331 0.000 0.953 319 F CB 1.436 40.668 39.000 0.386 0.000 1.345 319 F HN 0.159 nan 8.300 nan 0.000 0.468 320 L N 1.662 123.195 121.223 0.518 0.000 2.354 320 L HA 0.487 4.827 4.340 0.001 0.000 0.264 320 L C -1.717 175.490 176.870 0.563 0.000 1.008 320 L CA -1.200 53.890 54.840 0.417 0.000 0.819 320 L CB 2.410 44.613 42.059 0.240 0.000 1.339 320 L HN 0.717 nan 8.230 nan 0.000 0.420 321 Y N 1.456 121.968 120.300 0.352 0.000 2.345 321 Y HA 0.587 5.137 4.550 0.001 0.000 0.331 321 Y C -0.014 176.034 175.900 0.247 0.000 0.959 321 Y CA -1.379 56.905 58.100 0.307 0.000 1.204 321 Y CB 1.630 40.288 38.460 0.329 0.000 1.135 321 Y HN 0.568 nan 8.280 nan 0.000 0.477 322 A N 5.054 127.827 122.820 -0.078 0.000 3.037 322 A HA 0.347 4.667 4.320 0.001 0.000 0.272 322 A C 0.485 177.854 177.584 -0.358 0.000 1.723 322 A CA 0.047 52.026 52.037 -0.097 0.000 1.413 322 A CB -0.882 18.220 19.000 0.169 0.000 1.112 322 A HN 0.648 nan 8.150 nan 0.000 0.606 323 S N 0.725 116.150 115.700 -0.459 0.000 2.593 323 S HA 0.231 4.701 4.470 0.001 0.000 0.269 323 S C 1.611 176.145 174.600 -0.109 0.000 1.334 323 S CA 0.102 58.095 58.200 -0.346 0.000 1.015 323 S CB 0.575 63.765 63.200 -0.016 0.000 0.912 323 S HN 1.062 nan 8.310 nan 0.000 0.541 324 S N 2.594 118.260 115.700 -0.056 0.000 2.561 324 S HA 0.076 4.546 4.470 0.001 0.000 0.225 324 S C 0.756 175.345 174.600 -0.019 0.000 0.977 324 S CA -0.011 58.177 58.200 -0.021 0.000 0.926 324 S CB -0.201 62.994 63.200 -0.009 0.000 0.769 324 S HN 0.707 nan 8.310 nan 0.000 0.533 325 R N 2.076 122.563 120.500 -0.023 0.000 2.215 325 R HA 0.318 4.659 4.340 0.001 0.000 0.336 325 R C -0.150 176.157 176.300 0.012 0.000 0.996 325 R CA -0.701 55.380 56.100 -0.032 0.000 0.847 325 R CB 0.555 30.777 30.300 -0.129 0.000 1.127 325 R HN 0.247 nan 8.270 nan 0.000 0.465 326 R N 2.829 123.334 120.500 0.009 0.000 2.538 326 R HA -0.004 4.337 4.340 0.001 0.000 0.282 326 R C 0.559 176.844 176.300 -0.026 0.000 1.009 326 R CA 1.792 57.901 56.100 0.014 0.000 1.063 326 R CB 0.249 30.585 30.300 0.060 0.000 0.945 326 R HN 0.985 nan 8.270 nan 0.000 0.414 327 G N 3.003 111.672 108.800 -0.218 0.000 2.162 327 G HA2 -0.335 3.626 3.960 0.001 0.000 0.260 327 G HA3 -0.335 3.626 3.960 0.001 0.000 0.260 327 G C -0.432 174.276 174.900 -0.320 0.000 0.976 327 G CA 0.371 45.143 45.100 -0.548 0.000 0.655 327 G HN 0.690 nan 8.290 nan 0.000 0.533 328 Y N 1.237 121.392 120.300 -0.242 0.000 2.539 328 Y HA 0.448 4.998 4.550 0.001 0.000 0.352 328 Y C 1.100 177.007 175.900 0.011 0.000 1.004 328 Y CA -0.860 57.148 58.100 -0.152 0.000 1.278 328 Y CB -0.606 37.870 38.460 0.026 0.000 1.136 328 Y HN 0.369 nan 8.280 nan 0.000 0.528 329 Y N 2.649 122.755 120.300 -0.324 0.000 3.001 329 Y HA -0.324 4.226 4.550 0.001 0.000 0.207 329 Y C 1.587 177.479 175.900 -0.014 0.000 1.231 329 Y CA 0.574 58.501 58.100 -0.288 0.000 1.024 329 Y CB -1.171 37.102 38.460 -0.311 0.000 1.267 329 Y HN 0.821 nan 8.280 nan 0.000 0.501 330 G N -0.778 107.981 108.800 -0.069 0.000 2.539 330 G HA2 0.245 4.206 3.960 0.001 0.000 0.215 330 G HA3 0.245 4.206 3.960 0.001 0.000 0.215 330 G C 0.159 175.103 174.900 0.072 0.000 1.141 330 G CA 0.670 45.796 45.100 0.044 0.000 0.806 330 G HN 0.193 nan 8.290 nan 0.000 0.533 331 V N 0.577 120.381 119.914 -0.183 0.000 2.444 331 V HA 0.544 4.664 4.120 0.001 0.000 0.294 331 V C -1.210 174.636 176.094 -0.414 0.000 1.022 331 V CA -1.022 61.164 62.300 -0.191 0.000 0.850 331 V CB 1.143 32.736 31.823 -0.383 0.000 0.992 331 V HN 0.285 nan 8.190 nan 0.000 0.426 332 W N 2.439 123.499 121.300 -0.399 0.000 2.719 332 W HA 0.761 5.422 4.660 0.001 0.000 0.352 332 W C -0.056 176.077 176.519 -0.643 0.000 1.085 332 W CA -0.499 56.436 57.345 -0.684 0.000 1.187 332 W CB 1.588 30.141 29.460 -1.513 0.000 1.417 332 W HN 0.446 nan 8.180 nan 0.000 0.557 333 Q N 1.888 121.471 119.800 -0.361 0.000 2.305 333 Q HA 0.353 4.694 4.340 0.001 0.000 0.271 333 Q C -1.228 174.328 176.000 -0.741 0.000 1.046 333 Q CA -0.718 54.780 55.803 -0.508 0.000 0.798 333 Q CB 2.158 30.637 28.738 -0.431 0.000 1.286 333 Q HN 0.554 nan 8.270 nan 0.000 0.435 334 E N 2.083 121.882 120.200 -0.668 0.000 2.227 334 E HA 0.375 4.725 4.350 0.001 0.000 0.268 334 E C -1.202 175.003 176.600 -0.658 0.000 0.907 334 E CA -0.625 55.412 56.400 -0.605 0.000 0.786 334 E CB 0.875 30.345 29.700 -0.382 0.000 1.191 334 E HN 0.493 nan 8.360 nan 0.000 0.411 335 F N 1.443 121.364 119.950 -0.048 0.000 2.975 335 F HA 0.186 4.714 4.527 0.001 0.000 0.311 335 F C 1.294 177.038 175.800 -0.094 0.000 1.239 335 F CA -0.458 57.469 58.000 -0.122 0.000 1.282 335 F CB 0.202 39.232 39.000 0.051 0.000 1.071 335 F HN 0.696 nan 8.300 nan 0.000 0.516 336 E N 0.489 120.722 120.200 0.056 0.000 2.118 336 E HA -0.229 4.122 4.350 0.001 0.000 0.195 336 E C 1.401 177.966 176.600 -0.058 0.000 0.992 336 E CA 1.400 57.824 56.400 0.039 0.000 0.804 336 E CB -0.147 29.567 29.700 0.023 0.000 0.741 336 E HN 0.473 nan 8.360 nan 0.000 0.458 337 K N 0.342 120.623 120.400 -0.198 0.000 2.044 337 K HA -0.090 4.230 4.320 0.001 0.000 0.204 337 K C 2.342 178.606 176.600 -0.560 0.000 1.049 337 K CA 1.502 57.597 56.287 -0.320 0.000 0.945 337 K CB -0.041 32.164 32.500 -0.491 0.000 0.724 337 K HN 0.034 nan 8.250 nan 0.000 0.440 338 Q N -0.223 119.096 119.800 -0.802 0.000 2.046 338 Q HA -0.078 4.262 4.340 0.001 0.000 0.200 338 Q C 0.114 175.736 176.000 -0.630 0.000 0.975 338 Q CA 1.423 56.635 55.803 -0.986 0.000 0.836 338 Q CB 0.110 28.019 28.738 -1.381 0.000 0.896 338 Q HN 0.391 nan 8.270 nan 0.000 0.428 339 Y N -1.518 118.766 120.300 -0.027 0.000 2.490 339 Y HA 0.293 4.843 4.550 0.001 0.000 0.346 339 Y C -1.959 173.983 175.900 0.069 0.000 1.023 339 Y CA -2.138 55.974 58.100 0.019 0.000 1.142 339 Y CB 1.150 39.603 38.460 -0.011 0.000 1.126 339 Y HN 0.084 nan 8.280 nan 0.000 0.647 340 P HA -0.211 nan 4.420 nan 0.000 0.217 340 P C 0.696 178.068 177.300 0.119 0.000 1.151 340 P CA 1.744 64.909 63.100 0.107 0.000 0.849 340 P CB 0.411 32.152 31.700 0.068 0.000 0.787 341 D N -2.032 118.441 120.400 0.121 0.000 2.368 341 D HA 0.215 4.855 4.640 0.001 0.000 0.218 341 D C 1.571 177.944 176.300 0.122 0.000 1.112 341 D CA 0.113 54.171 54.000 0.097 0.000 0.834 341 D CB 0.321 41.154 40.800 0.055 0.000 0.953 341 D HN 0.072 nan 8.370 nan 0.000 0.505 342 A N 1.247 124.176 122.820 0.181 0.000 1.968 342 A HA -0.139 4.182 4.320 0.001 0.000 0.217 342 A C 0.888 178.627 177.584 0.259 0.000 1.169 342 A CA 0.562 52.713 52.037 0.189 0.000 0.638 342 A CB -0.052 19.051 19.000 0.172 0.000 0.812 342 A HN 0.186 nan 8.150 nan 0.000 0.446 343 N N -1.683 117.239 118.700 0.371 0.000 2.783 343 N HA -0.119 4.622 4.740 0.001 0.000 0.247 343 N C -0.680 175.223 175.510 0.655 0.000 1.089 343 N CA 1.010 54.389 53.050 0.549 0.000 0.690 343 N CB -1.876 36.847 38.487 0.394 0.000 0.991 343 N HN 0.268 nan 8.380 nan 0.000 0.552 344 V N 0.619 120.880 119.914 0.578 0.000 2.667 344 V HA 0.620 4.741 4.120 0.001 0.000 0.308 344 V C 0.587 176.943 176.094 0.436 0.000 1.048 344 V CA -0.688 61.944 62.300 0.554 0.000 0.928 344 V CB 2.546 34.708 31.823 0.565 0.000 1.004 344 V HN 0.142 nan 8.190 nan 0.000 0.444 345 L N 3.914 125.355 121.223 0.362 0.000 2.323 345 L HA 0.661 5.002 4.340 0.001 0.000 0.265 345 L C -1.289 175.716 176.870 0.224 0.000 1.012 345 L CA -0.905 54.009 54.840 0.124 0.000 0.820 345 L CB 2.163 44.297 42.059 0.126 0.000 1.334 345 L HN 0.439 nan 8.230 nan 0.000 0.427 346 L N 2.272 123.498 121.223 0.005 0.000 2.376 346 L HA 0.642 4.982 4.340 0.001 0.000 0.275 346 L C -1.211 175.414 176.870 -0.407 0.000 0.987 346 L CA -0.352 54.364 54.840 -0.206 0.000 0.828 346 L CB 1.823 43.806 42.059 -0.127 0.000 1.249 346 L HN 0.303 nan 8.230 nan 0.000 0.409 347 V N 4.829 124.371 119.914 -0.619 0.000 2.513 347 V HA 0.709 4.830 4.120 0.001 0.000 0.299 347 V C -0.350 175.425 176.094 -0.531 0.000 1.035 347 V CA 0.021 61.727 62.300 -0.991 0.000 0.889 347 V CB 2.171 32.947 31.823 -1.745 0.000 0.988 347 V HN 0.937 nan 8.190 nan 0.000 0.440 348 T N 6.325 120.624 114.554 -0.425 0.000 2.823 348 T HA 0.681 5.031 4.350 0.001 0.000 0.279 348 T C -0.475 174.084 174.700 -0.235 0.000 0.998 348 T CA -0.277 61.652 62.100 -0.285 0.000 0.994 348 T CB 1.432 70.198 68.868 -0.170 0.000 0.960 348 T HN 0.993 nan 8.240 nan 0.000 0.448 349 V N 0.647 120.437 119.914 -0.207 0.000 3.102 349 V HA 1.029 5.150 4.120 0.001 0.000 0.312 349 V C -0.263 175.794 176.094 -0.061 0.000 1.135 349 V CA -0.883 61.341 62.300 -0.126 0.000 1.022 349 V CB 1.854 33.540 31.823 -0.228 0.000 1.056 349 V HN 1.029 nan 8.190 nan 0.000 0.436 350 T N -2.172 112.408 114.554 0.043 0.000 2.754 350 T HA 0.652 5.002 4.350 0.001 0.000 0.296 350 T C 0.029 174.728 174.700 -0.002 0.000 1.205 350 T CA 0.499 62.615 62.100 0.027 0.000 1.009 350 T CB 1.485 70.398 68.868 0.076 0.000 1.368 350 T HN 1.611 nan 8.240 nan 0.000 0.509 351 D N 0.406 120.777 120.400 -0.049 0.000 3.740 351 D HA -0.281 4.359 4.640 0.001 0.000 0.147 351 D C 1.322 177.541 176.300 -0.135 0.000 0.885 351 D CA 2.225 56.170 54.000 -0.090 0.000 1.051 351 D CB -1.049 39.738 40.800 -0.022 0.000 0.480 351 D HN 0.837 nan 8.370 nan 0.000 0.469 352 E N -0.266 119.880 120.200 -0.090 0.000 2.085 352 E HA -0.212 4.139 4.350 0.001 0.000 0.194 352 E C 1.964 178.506 176.600 -0.097 0.000 0.994 352 E CA 1.302 57.639 56.400 -0.104 0.000 0.801 352 E CB -0.164 29.505 29.700 -0.053 0.000 0.743 352 E HN 0.360 nan 8.360 nan 0.000 0.453 353 E N 0.424 120.584 120.200 -0.066 0.000 2.106 353 E HA -0.084 4.267 4.350 0.001 0.000 0.192 353 E C 2.251 178.798 176.600 -0.088 0.000 0.984 353 E CA 0.544 56.896 56.400 -0.079 0.000 0.806 353 E CB -0.118 29.506 29.700 -0.127 0.000 0.750 353 E HN 0.054 nan 8.360 nan 0.000 0.458 354 S N 0.756 116.402 115.700 -0.091 0.000 2.359 354 S HA -0.133 4.337 4.470 0.001 0.000 0.224 354 S C 1.912 176.461 174.600 -0.085 0.000 1.035 354 S CA 1.019 59.183 58.200 -0.060 0.000 1.018 354 S CB -0.095 63.067 63.200 -0.063 0.000 0.876 354 S HN 0.246 nan 8.310 nan 0.000 0.448 355 R N 0.667 121.011 120.500 -0.260 0.000 2.096 355 R HA -0.014 4.327 4.340 0.001 0.000 0.235 355 R C 2.593 178.835 176.300 -0.096 0.000 1.127 355 R CA 1.104 56.944 56.100 -0.434 0.000 0.968 355 R CB -0.249 29.524 30.300 -0.879 0.000 0.861 355 R HN 0.315 nan 8.270 nan 0.000 0.440 356 R N 1.154 121.617 120.500 -0.061 0.000 2.062 356 R HA -0.085 4.255 4.340 0.001 0.000 0.231 356 R C 2.188 178.534 176.300 0.077 0.000 1.136 356 R CA 1.399 57.514 56.100 0.025 0.000 0.948 356 R CB -0.204 30.108 30.300 0.020 0.000 0.845 356 R HN 0.146 nan 8.270 nan 0.000 0.430 357 I N 0.960 121.568 120.570 0.064 0.000 2.286 357 I HA -0.227 3.943 4.170 0.001 0.000 0.248 357 I C 2.056 178.250 176.117 0.129 0.000 1.115 357 I CA 1.328 62.688 61.300 0.099 0.000 1.392 357 I CB -0.257 37.791 38.000 0.080 0.000 1.065 357 I HN 0.310 nan 8.210 nan 0.000 0.418 358 E N 0.506 120.804 120.200 0.163 0.000 2.204 358 E HA -0.253 4.098 4.350 0.001 0.000 0.195 358 E C 1.777 178.494 176.600 0.195 0.000 0.990 358 E CA 0.949 57.476 56.400 0.211 0.000 0.821 358 E CB -0.079 29.837 29.700 0.361 0.000 0.750 358 E HN 0.624 nan 8.360 nan 0.000 0.477 359 Q N 0.311 120.233 119.800 0.203 0.000 2.403 359 Q HA -0.010 4.331 4.340 0.001 0.000 0.203 359 Q C 0.535 176.605 176.000 0.118 0.000 0.932 359 Q CA 0.118 56.021 55.803 0.167 0.000 0.945 359 Q CB 0.278 29.131 28.738 0.192 0.000 1.045 359 Q HN 0.309 nan 8.270 nan 0.000 0.511 360 Q N -0.581 119.286 119.800 0.111 0.000 2.445 360 Q HA 0.530 4.871 4.340 0.001 0.000 0.281 360 Q C -0.490 175.562 176.000 0.087 0.000 1.101 360 Q CA -0.907 54.953 55.803 0.095 0.000 0.833 360 Q CB 1.269 30.067 28.738 0.101 0.000 1.416 360 Q HN -0.007 nan 8.270 nan 0.000 0.451 361 S N 0.044 115.789 115.700 0.076 0.000 2.600 361 S HA 0.064 4.534 4.470 0.001 0.000 0.265 361 S C 0.051 174.695 174.600 0.073 0.000 1.325 361 S CA -0.047 58.194 58.200 0.067 0.000 1.002 361 S CB 0.672 63.906 63.200 0.057 0.000 0.921 361 S HN 0.668 nan 8.310 nan 0.000 0.554 362 D N 0.618 121.057 120.400 0.066 0.000 2.144 362 D HA -0.105 4.536 4.640 0.001 0.000 0.199 362 D C 1.784 178.122 176.300 0.064 0.000 0.984 362 D CA 1.539 55.579 54.000 0.068 0.000 0.834 362 D CB -0.263 40.575 40.800 0.064 0.000 0.955 362 D HN 0.863 nan 8.370 nan 0.000 0.465 363 E N 0.377 120.612 120.200 0.058 0.000 2.077 363 E HA -0.215 4.135 4.350 0.001 0.000 0.193 363 E C 1.820 178.456 176.600 0.059 0.000 0.989 363 E CA 0.912 57.344 56.400 0.053 0.000 0.800 363 E CB 0.084 29.811 29.700 0.046 0.000 0.746 363 E HN 0.320 nan 8.360 nan 0.000 0.452 364 Q N -0.351 119.490 119.800 0.069 0.000 2.119 364 Q HA -0.099 4.241 4.340 0.001 0.000 0.201 364 Q C 2.189 178.246 176.000 0.096 0.000 0.972 364 Q CA 1.896 57.747 55.803 0.081 0.000 0.847 364 Q CB 0.047 28.839 28.738 0.089 0.000 0.903 364 Q HN 0.250 nan 8.270 nan 0.000 0.433 365 T N 0.961 115.575 114.554 0.099 0.000 2.777 365 T HA -0.164 4.186 4.350 0.001 0.000 0.266 365 T C 1.689 176.416 174.700 0.045 0.000 1.040 365 T CA 1.420 63.589 62.100 0.115 0.000 1.141 365 T CB -0.112 68.831 68.868 0.125 0.000 0.868 365 T HN 0.231 nan 8.240 nan 0.000 0.444 366 K N 1.171 121.595 120.400 0.041 0.000 2.097 366 K HA 0.006 4.326 4.320 0.001 0.000 0.206 366 K C 2.373 178.985 176.600 0.020 0.000 1.049 366 K CA 1.208 57.508 56.287 0.021 0.000 0.933 366 K CB -0.295 32.226 32.500 0.036 0.000 0.717 366 K HN 0.264 nan 8.250 nan 0.000 0.442 367 A N 0.958 123.801 122.820 0.039 0.000 1.969 367 A HA -0.147 4.174 4.320 0.001 0.000 0.218 367 A C 1.802 179.412 177.584 0.043 0.000 1.169 367 A CA 1.521 53.585 52.037 0.045 0.000 0.635 367 A CB -0.377 18.657 19.000 0.056 0.000 0.810 367 A HN 0.477 nan 8.150 nan 0.000 0.445 368 E N -0.283 119.947 120.200 0.049 0.000 2.072 368 E HA -0.126 4.225 4.350 0.001 0.000 0.191 368 E C 1.820 178.355 176.600 -0.108 0.000 0.985 368 E CA 1.171 57.618 56.400 0.078 0.000 0.801 368 E CB -0.249 29.580 29.700 0.216 0.000 0.750 368 E HN 0.688 nan 8.360 nan 0.000 0.452 369 I N 0.663 121.055 120.570 -0.297 0.000 2.286 369 I HA -0.267 3.903 4.170 0.001 0.000 0.248 369 I C 2.243 178.310 176.117 -0.083 0.000 1.115 369 I CA 0.683 61.750 61.300 -0.389 0.000 1.392 369 I CB -0.115 37.688 38.000 -0.328 0.000 1.065 369 I HN 0.192 nan 8.210 nan 0.000 0.418 370 M N -0.201 119.396 119.600 -0.006 0.000 2.229 370 M HA -0.199 4.281 4.480 0.001 0.000 0.264 370 M C 2.218 178.515 176.300 -0.006 0.000 1.063 370 M CA 1.665 56.983 55.300 0.030 0.000 1.114 370 M CB -1.153 31.475 32.600 0.046 0.000 1.387 370 M HN 0.311 nan 8.290 nan 0.000 0.420 371 Q N -0.653 119.153 119.800 0.009 0.000 2.119 371 Q HA -0.098 4.242 4.340 0.001 0.000 0.201 371 Q C 2.257 178.262 176.000 0.009 0.000 0.972 371 Q CA 1.191 57.013 55.803 0.031 0.000 0.847 371 Q CB -0.058 28.735 28.738 0.091 0.000 0.903 371 Q HN 0.303 nan 8.270 nan 0.000 0.433 372 V N 1.087 120.987 119.914 -0.023 0.000 2.295 372 V HA -0.268 3.852 4.120 0.001 0.000 0.246 372 V C 2.165 178.088 176.094 -0.285 0.000 1.049 372 V CA 1.597 63.804 62.300 -0.156 0.000 1.024 372 V CB -0.433 31.275 31.823 -0.192 0.000 0.648 372 V HN 0.354 nan 8.190 nan 0.000 0.447 373 L N -0.714 120.398 121.223 -0.184 0.000 2.131 373 L HA -0.161 4.180 4.340 0.001 0.000 0.210 373 L C 2.700 179.524 176.870 -0.077 0.000 1.092 373 L CA 1.492 56.250 54.840 -0.136 0.000 0.759 373 L CB -0.512 41.523 42.059 -0.042 0.000 0.903 373 L HN 0.235 nan 8.230 nan 0.000 0.435 374 R N -0.087 120.354 120.500 -0.098 0.000 2.148 374 R HA -0.117 4.223 4.340 0.001 0.000 0.227 374 R C 2.198 178.469 176.300 -0.048 0.000 1.103 374 R CA 0.968 57.022 56.100 -0.076 0.000 0.983 374 R CB -0.057 30.206 30.300 -0.062 0.000 0.874 374 R HN 0.345 nan 8.270 nan 0.000 0.451 375 K N -0.028 120.337 120.400 -0.059 0.000 2.116 375 K HA 0.009 4.329 4.320 0.001 0.000 0.203 375 K C 1.963 178.517 176.600 -0.076 0.000 1.052 375 K CA 1.050 57.325 56.287 -0.019 0.000 0.952 375 K CB 0.058 32.602 32.500 0.073 0.000 0.729 375 K HN 0.116 nan 8.250 nan 0.000 0.446 376 M N -0.351 119.093 119.600 -0.261 0.000 2.229 376 M HA -0.056 4.424 4.480 0.001 0.000 0.264 376 M C 0.156 176.021 176.300 -0.726 0.000 1.063 376 M CA 1.454 56.425 55.300 -0.548 0.000 1.114 376 M CB 0.266 32.186 32.600 -1.134 0.000 1.387 376 M HN -0.034 nan 8.290 nan 0.000 0.420 377 F N -0.732 119.154 119.950 -0.108 0.000 2.542 377 F HA 0.293 4.821 4.527 0.001 0.000 0.323 377 F C -1.791 173.975 175.800 -0.056 0.000 1.411 377 F CA -1.877 56.089 58.000 -0.057 0.000 1.124 377 F CB 0.111 39.077 39.000 -0.056 0.000 1.331 377 F HN -0.077 nan 8.300 nan 0.000 0.560 378 P HA -0.118 nan 4.420 nan 0.000 0.219 378 P C 1.755 179.078 177.300 0.038 0.000 1.146 378 P CA 1.156 64.274 63.100 0.031 0.000 0.808 378 P CB 0.212 31.921 31.700 0.015 0.000 0.779 379 G N -1.057 107.782 108.800 0.065 0.000 2.848 379 G HA2 -0.050 3.910 3.960 0.001 0.000 0.208 379 G HA3 -0.050 3.910 3.960 0.001 0.000 0.208 379 G C 0.674 175.594 174.900 0.033 0.000 1.152 379 G CA 0.174 45.301 45.100 0.044 0.000 0.789 379 G HN 0.176 nan 8.290 nan 0.000 0.531 380 K N 0.630 121.054 120.400 0.040 0.000 2.166 380 K HA 0.266 4.587 4.320 0.001 0.000 0.245 380 K C -1.410 175.150 176.600 -0.067 0.000 0.967 380 K CA -0.808 55.472 56.287 -0.012 0.000 0.863 380 K CB 1.895 34.391 32.500 -0.007 0.000 1.107 380 K HN -0.040 nan 8.250 nan 0.000 0.436 381 D N 2.009 122.356 120.400 -0.089 0.000 2.441 381 D HA 0.126 4.767 4.640 0.001 0.000 0.221 381 D C -0.813 175.372 176.300 -0.192 0.000 1.156 381 D CA -0.456 53.481 54.000 -0.105 0.000 0.896 381 D CB 0.402 41.160 40.800 -0.070 0.000 1.028 381 D HN 0.020 nan 8.370 nan 0.000 0.509 382 V N 6.892 126.632 119.914 -0.289 0.000 2.432 382 V HA 0.295 4.415 4.120 0.001 0.000 0.271 382 V C -1.610 174.279 176.094 -0.341 0.000 1.046 382 V CA -1.126 60.825 62.300 -0.581 0.000 0.945 382 V CB 1.099 32.467 31.823 -0.760 0.000 0.992 382 V HN 0.535 nan 8.190 nan 0.000 0.471 383 P HA 0.276 nan 4.420 nan 0.000 0.281 383 P C -0.772 176.619 177.300 0.152 0.000 1.249 383 P CA -0.647 62.459 63.100 0.010 0.000 0.810 383 P CB 0.920 32.703 31.700 0.139 0.000 1.008 384 D N 0.278 120.762 120.400 0.140 0.000 2.414 384 D HA 0.224 4.865 4.640 0.001 0.000 0.242 384 D C 0.493 176.935 176.300 0.236 0.000 1.129 384 D CA 0.381 54.483 54.000 0.170 0.000 0.885 384 D CB 0.590 41.441 40.800 0.085 0.000 1.198 384 D HN 0.360 nan 8.370 nan 0.000 0.437 385 A N 1.531 124.438 122.820 0.145 0.000 2.462 385 A HA 0.235 4.555 4.320 0.001 0.000 0.243 385 A C 1.253 178.784 177.584 -0.087 0.000 1.076 385 A CA -0.075 51.812 52.037 -0.249 0.000 0.773 385 A CB 0.110 18.848 19.000 -0.438 0.000 1.010 385 A HN 0.605 nan 8.150 nan 0.000 0.493 386 T N -1.321 113.178 114.554 -0.092 0.000 3.107 386 T HA 0.270 4.620 4.350 0.001 0.000 0.249 386 T C 0.005 174.673 174.700 -0.054 0.000 1.096 386 T CA 0.587 62.663 62.100 -0.040 0.000 1.012 386 T CB -0.101 68.751 68.868 -0.026 0.000 0.977 386 T HN 0.629 nan 8.240 nan 0.000 0.527 387 D N -0.264 120.100 120.400 -0.060 0.000 2.654 387 D HA 0.581 5.221 4.640 0.001 0.000 0.231 387 D C -1.824 174.599 176.300 0.205 0.000 1.239 387 D CA -0.666 53.348 54.000 0.024 0.000 0.790 387 D CB 2.471 43.183 40.800 -0.147 0.000 1.480 387 D HN 0.266 nan 8.370 nan 0.000 0.442 388 I N 1.720 122.468 120.570 0.297 0.000 2.827 388 I HA 0.587 4.758 4.170 0.001 0.000 0.298 388 I C -2.129 174.113 176.117 0.208 0.000 1.235 388 I CA -0.942 60.508 61.300 0.249 0.000 1.021 388 I CB 2.018 40.081 38.000 0.105 0.000 1.259 388 I HN 0.317 nan 8.210 nan 0.000 0.427 389 L N 8.032 129.247 121.223 -0.013 0.000 2.404 389 L HA 0.612 4.952 4.340 0.001 0.000 0.272 389 L C -1.688 175.193 176.870 0.018 0.000 0.980 389 L CA -0.375 54.443 54.840 -0.036 0.000 0.836 389 L CB 1.760 43.623 42.059 -0.327 0.000 1.238 389 L HN 0.324 nan 8.230 nan 0.000 0.408 390 V N 6.783 126.727 119.914 0.049 0.000 2.294 390 V HA 0.466 4.587 4.120 0.001 0.000 0.272 390 V C -2.028 174.105 176.094 0.065 0.000 1.027 390 V CA -1.295 61.047 62.300 0.070 0.000 0.823 390 V CB 0.950 32.819 31.823 0.077 0.000 1.030 390 V HN 0.716 nan 8.190 nan 0.000 0.457 391 P HA 0.318 nan 4.420 nan 0.000 0.271 391 P C -0.181 177.129 177.300 0.018 0.000 1.216 391 P CA -0.173 62.924 63.100 -0.004 0.000 0.771 391 P CB 0.454 32.234 31.700 0.133 0.000 0.864 392 R N 2.480 122.922 120.500 -0.096 0.000 3.463 392 R HA 0.164 4.505 4.340 0.001 0.000 0.303 392 R C 0.305 176.657 176.300 0.087 0.000 1.370 392 R CA -0.121 56.010 56.100 0.052 0.000 1.524 392 R CB -0.095 30.232 30.300 0.044 0.000 1.389 392 R HN 0.628 nan 8.270 nan 0.000 0.640 393 W N -0.379 121.025 121.300 0.174 0.000 2.363 393 W HA -0.177 4.483 4.660 0.001 0.000 0.296 393 W C 1.827 178.496 176.519 0.250 0.000 1.212 393 W CA 0.367 57.823 57.345 0.184 0.000 1.260 393 W CB -0.078 29.473 29.460 0.152 0.000 1.131 393 W HN 0.538 nan 8.180 nan 0.000 0.530 394 W N 0.750 122.225 121.300 0.292 0.000 2.436 394 W HA -0.103 4.557 4.660 0.001 0.000 0.284 394 W C 2.073 178.672 176.519 0.132 0.000 1.225 394 W CA 1.837 59.292 57.345 0.185 0.000 1.271 394 W CB -0.604 28.931 29.460 0.125 0.000 1.114 394 W HN -0.350 nan 8.180 nan 0.000 0.559 395 S N -0.169 115.526 115.700 -0.008 0.000 2.489 395 S HA -0.109 4.362 4.470 0.001 0.000 0.228 395 S C 0.291 174.785 174.600 -0.178 0.000 0.995 395 S CA 0.543 58.577 58.200 -0.278 0.000 0.934 395 S CB -0.476 62.657 63.200 -0.112 0.000 0.771 395 S HN 0.164 nan 8.310 nan 0.000 0.522 396 D N 2.221 122.608 120.400 -0.022 0.000 2.371 396 D HA 0.012 4.653 4.640 0.001 0.000 0.256 396 D C 1.308 177.544 176.300 -0.107 0.000 1.193 396 D CA -0.290 53.695 54.000 -0.025 0.000 0.881 396 D CB 0.659 41.572 40.800 0.188 0.000 1.143 396 D HN 0.311 nan 8.370 nan 0.000 0.473 397 R N 3.325 123.615 120.500 -0.349 0.000 2.249 397 R HA -0.119 4.221 4.340 0.001 0.000 0.230 397 R C 1.101 177.205 176.300 -0.327 0.000 1.121 397 R CA 1.109 56.973 56.100 -0.392 0.000 0.997 397 R CB -0.439 29.561 30.300 -0.500 0.000 0.867 397 R HN 0.392 nan 8.270 nan 0.000 0.465 398 F N -0.948 118.921 119.950 -0.134 0.000 2.765 398 F HA 0.212 4.740 4.527 0.001 0.000 0.302 398 F C 0.698 176.012 175.800 -0.810 0.000 1.111 398 F CA -0.190 57.556 58.000 -0.423 0.000 1.359 398 F CB 0.315 39.004 39.000 -0.519 0.000 1.097 398 F HN -0.061 nan 8.300 nan 0.000 0.577 399 Y N -1.653 118.803 120.300 0.260 0.000 2.820 399 Y HA 0.161 4.711 4.550 0.001 0.000 0.261 399 Y C 0.834 176.850 175.900 0.194 0.000 1.123 399 Y CA -0.723 57.543 58.100 0.276 0.000 1.217 399 Y CB 0.188 38.942 38.460 0.490 0.000 1.432 399 Y HN -0.385 nan 8.280 nan 0.000 0.461 400 K N 1.253 121.831 120.400 0.296 0.000 3.035 400 K HA -0.132 4.189 4.320 0.001 0.000 0.262 400 K C 0.134 176.943 176.600 0.347 0.000 1.024 400 K CA 1.133 57.544 56.287 0.206 0.000 0.748 400 K CB -1.790 30.770 32.500 0.099 0.000 1.247 400 K HN 0.829 nan 8.250 nan 0.000 0.482 401 G N -2.232 106.807 108.800 0.399 0.000 2.357 401 G HA2 0.116 4.077 3.960 0.001 0.000 0.289 401 G HA3 0.116 4.077 3.960 0.001 0.000 0.289 401 G C 0.351 175.321 174.900 0.116 0.000 1.302 401 G CA 0.454 45.714 45.100 0.268 0.000 0.936 401 G HN 0.238 nan 8.290 nan 0.000 0.513 402 T N -2.621 111.838 114.554 -0.158 0.000 2.987 402 T HA 0.625 4.975 4.350 0.001 0.000 0.248 402 T C 0.309 174.897 174.700 -0.188 0.000 0.997 402 T CA 1.465 63.350 62.100 -0.358 0.000 1.013 402 T CB 0.210 68.764 68.868 -0.523 0.000 1.077 402 T HN 1.946 nan 8.240 nan 0.000 0.483 403 F N 0.680 120.606 119.950 -0.040 0.000 2.746 403 F HA 0.694 5.221 4.527 0.001 0.000 0.311 403 F C -0.552 175.275 175.800 0.045 0.000 1.135 403 F CA -1.708 56.277 58.000 -0.025 0.000 0.954 403 F CB 0.485 39.412 39.000 -0.123 0.000 1.276 403 F HN 0.090 nan 8.300 nan 0.000 0.440 404 S N 1.341 117.259 115.700 0.364 0.000 2.585 404 S HA 0.602 5.073 4.470 0.001 0.000 0.273 404 S C -0.702 174.105 174.600 0.345 0.000 1.339 404 S CA -0.255 58.155 58.200 0.350 0.000 1.028 404 S CB 1.349 64.871 63.200 0.535 0.000 0.906 404 S HN 0.912 nan 8.310 nan 0.000 0.528 405 N N 0.314 119.077 118.700 0.105 0.000 2.235 405 N HA 0.291 5.032 4.740 0.001 0.000 0.293 405 N C -1.950 173.261 175.510 -0.499 0.000 1.083 405 N CA -0.650 52.400 53.050 0.001 0.000 0.801 405 N CB 1.134 39.645 38.487 0.040 0.000 1.559 405 N HN 0.805 nan 8.380 nan 0.000 0.472 406 W N 6.369 127.326 121.300 -0.572 0.000 2.387 406 W HA 0.422 5.082 4.660 0.001 0.000 0.310 406 W C -2.541 173.670 176.519 -0.512 0.000 1.181 406 W CA -1.853 55.030 57.345 -0.771 0.000 1.333 406 W CB 0.402 29.692 29.460 -0.284 0.000 1.286 406 W HN 0.417 nan 8.180 nan 0.000 0.455 407 P HA 0.090 nan 4.420 nan 0.000 0.285 407 P C -0.530 176.830 177.300 0.099 0.000 1.269 407 P CA -0.360 62.704 63.100 -0.059 0.000 0.844 407 P CB 2.451 34.066 31.700 -0.141 0.000 1.094 408 V N 1.390 121.318 119.914 0.023 0.000 2.655 408 V HA 0.389 4.510 4.120 0.001 0.000 0.300 408 V C 1.240 177.375 176.094 0.069 0.000 1.044 408 V CA 1.939 64.263 62.300 0.040 0.000 1.095 408 V CB -0.448 31.366 31.823 -0.014 0.000 0.952 408 V HN 1.039 nan 8.190 nan 0.000 0.485 409 G N 4.124 112.989 108.800 0.107 0.000 2.352 409 G HA2 -0.157 3.804 3.960 0.001 0.000 0.204 409 G HA3 -0.157 3.804 3.960 0.001 0.000 0.204 409 G C -0.062 174.937 174.900 0.165 0.000 1.004 409 G CA -0.040 45.123 45.100 0.105 0.000 0.648 409 G HN 1.295 nan 8.290 nan 0.000 0.491 410 V N 3.556 123.620 119.914 0.251 0.000 2.427 410 V HA 0.589 4.710 4.120 0.001 0.000 0.286 410 V C 0.364 176.765 176.094 0.512 0.000 1.034 410 V CA -0.357 62.127 62.300 0.306 0.000 0.893 410 V CB 1.446 33.390 31.823 0.202 0.000 0.982 410 V HN 0.704 nan 8.190 nan 0.000 0.452 411 N N 4.686 123.629 118.700 0.405 0.000 2.530 411 N HA 0.298 5.039 4.740 0.001 0.000 0.283 411 N C 0.877 176.707 175.510 0.534 0.000 1.238 411 N CA -0.889 52.425 53.050 0.439 0.000 0.971 411 N CB 0.908 39.567 38.487 0.287 0.000 1.195 411 N HN 0.399 nan 8.380 nan 0.000 0.583 412 R N -1.254 119.534 120.500 0.481 0.000 2.096 412 R HA -0.151 4.190 4.340 0.001 0.000 0.235 412 R C 1.782 178.263 176.300 0.301 0.000 1.127 412 R CA 1.089 57.475 56.100 0.477 0.000 0.968 412 R CB -0.558 29.954 30.300 0.354 0.000 0.861 412 R HN 0.667 nan 8.270 nan 0.000 0.440 413 Y N 1.175 121.568 120.300 0.155 0.000 2.145 413 Y HA -0.213 4.338 4.550 0.001 0.000 0.286 413 Y C 2.076 178.003 175.900 0.044 0.000 1.145 413 Y CA 2.038 60.181 58.100 0.071 0.000 1.148 413 Y CB -0.122 38.373 38.460 0.059 0.000 0.981 413 Y HN 0.122 nan 8.280 nan 0.000 0.507 414 E N -1.343 118.973 120.200 0.193 0.000 2.150 414 E HA -0.250 4.100 4.350 0.001 0.000 0.193 414 E C 1.904 178.457 176.600 -0.078 0.000 0.985 414 E CA 1.034 57.469 56.400 0.058 0.000 0.814 414 E CB -0.383 29.419 29.700 0.169 0.000 0.752 414 E HN 0.649 nan 8.360 nan 0.000 0.466 415 Y N 1.804 121.972 120.300 -0.221 0.000 2.242 415 Y HA -0.164 4.387 4.550 0.001 0.000 0.291 415 Y C 1.538 177.192 175.900 -0.410 0.000 1.137 415 Y CA 1.640 59.439 58.100 -0.501 0.000 1.181 415 Y CB -0.064 37.936 38.460 -0.766 0.000 0.989 415 Y HN -0.003 nan 8.280 nan 0.000 0.527 416 D N 0.035 120.228 120.400 -0.345 0.000 2.218 416 D HA -0.176 4.464 4.640 0.001 0.000 0.204 416 D C 1.886 177.913 176.300 -0.455 0.000 0.976 416 D CA 1.259 54.991 54.000 -0.446 0.000 0.853 416 D CB -0.317 40.305 40.800 -0.296 0.000 0.939 416 D HN 0.541 nan 8.370 nan 0.000 0.481 417 Q N -0.199 119.345 119.800 -0.426 0.000 2.364 417 Q HA -0.048 4.293 4.340 0.001 0.000 0.209 417 Q C 2.094 177.971 176.000 -0.205 0.000 0.977 417 Q CA 0.334 55.987 55.803 -0.250 0.000 0.885 417 Q CB 0.085 28.755 28.738 -0.113 0.000 0.941 417 Q HN 0.372 nan 8.270 nan 0.000 0.464 418 L N -0.127 120.844 121.223 -0.420 0.000 2.179 418 L HA -0.101 4.239 4.340 0.001 0.000 0.208 418 L C 2.513 179.087 176.870 -0.492 0.000 1.096 418 L CA 0.790 55.332 54.840 -0.497 0.000 0.779 418 L CB -0.132 41.551 42.059 -0.626 0.000 0.922 418 L HN 0.144 nan 8.230 nan 0.000 0.443 419 R N 0.548 120.763 120.500 -0.475 0.000 2.200 419 R HA 0.089 4.429 4.340 0.001 0.000 0.208 419 R C 0.860 177.060 176.300 -0.167 0.000 1.033 419 R CA 0.393 56.294 56.100 -0.332 0.000 1.000 419 R CB 0.130 30.204 30.300 -0.376 0.000 0.906 419 R HN 0.194 nan 8.270 nan 0.000 0.462 420 A N 3.110 125.830 122.820 -0.167 0.000 2.511 420 A HA 0.250 4.571 4.320 0.001 0.000 0.242 420 A C -2.180 175.439 177.584 0.059 0.000 1.069 420 A CA -1.201 50.794 52.037 -0.069 0.000 0.763 420 A CB 0.060 19.004 19.000 -0.093 0.000 1.001 420 A HN 0.245 nan 8.150 nan 0.000 0.498 421 P HA 0.291 nan 4.420 nan 0.000 0.274 421 P C -0.813 176.455 177.300 -0.053 0.000 1.237 421 P CA -0.209 62.760 63.100 -0.219 0.000 0.793 421 P CB 1.005 32.198 31.700 -0.846 0.000 0.977 422 V N 1.817 121.664 119.914 -0.113 0.000 2.325 422 V HA 0.479 4.599 4.120 0.001 0.000 0.280 422 V C 1.089 177.101 176.094 -0.137 0.000 1.016 422 V CA 0.669 62.938 62.300 -0.053 0.000 0.818 422 V CB 0.098 31.821 31.823 -0.166 0.000 1.019 422 V HN 1.102 nan 8.190 nan 0.000 0.434 423 G N 5.926 114.715 108.800 -0.019 0.000 2.565 423 G HA2 -0.323 3.637 3.960 0.001 0.000 0.295 423 G HA3 -0.323 3.637 3.960 0.001 0.000 0.295 423 G C 0.696 175.599 174.900 0.004 0.000 1.165 423 G CA 0.742 45.868 45.100 0.042 0.000 0.977 423 G HN 0.618 nan 8.290 nan 0.000 0.546 424 R N -0.340 120.198 120.500 0.062 0.000 2.359 424 R HA 0.392 4.733 4.340 0.001 0.000 0.231 424 R C 0.140 176.544 176.300 0.173 0.000 0.913 424 R CA 0.102 56.329 56.100 0.212 0.000 1.075 424 R CB 0.558 30.886 30.300 0.046 0.000 1.087 424 R HN 0.243 nan 8.270 nan 0.000 0.515 425 V N 2.024 121.836 119.914 -0.171 0.000 2.348 425 V HA 0.195 4.315 4.120 0.001 0.000 0.270 425 V C -0.535 175.255 176.094 -0.508 0.000 1.037 425 V CA -0.466 61.645 62.300 -0.316 0.000 0.872 425 V CB 0.228 31.715 31.823 -0.561 0.000 1.002 425 V HN 0.059 nan 8.190 nan 0.000 0.464 426 Y N 4.253 124.314 120.300 -0.399 0.000 2.488 426 Y HA 0.735 5.285 4.550 0.001 0.000 0.325 426 Y C -0.195 175.309 175.900 -0.660 0.000 1.204 426 Y CA -1.079 56.817 58.100 -0.339 0.000 1.229 426 Y CB 1.512 39.873 38.460 -0.165 0.000 1.274 426 Y HN 0.472 nan 8.280 nan 0.000 0.493 427 F N -0.395 119.572 119.950 0.028 0.000 2.576 427 F HA 0.647 5.174 4.527 0.001 0.000 0.313 427 F C 0.163 175.922 175.800 -0.068 0.000 1.078 427 F CA -0.639 57.343 58.000 -0.029 0.000 0.921 427 F CB 2.509 41.449 39.000 -0.100 0.000 1.232 427 F HN 0.360 nan 8.300 nan 0.000 0.459 428 T N 0.204 114.811 114.554 0.088 0.000 2.731 428 T HA 0.811 5.161 4.350 0.001 0.000 0.300 428 T C -0.800 173.835 174.700 -0.109 0.000 1.283 428 T CA 0.007 62.082 62.100 -0.040 0.000 1.005 428 T CB 1.652 70.501 68.868 -0.031 0.000 1.420 428 T HN 1.453 nan 8.240 nan 0.000 0.503 429 G N 1.191 109.906 108.800 -0.141 0.000 2.357 429 G HA2 0.155 4.116 3.960 0.001 0.000 0.643 429 G HA3 0.155 4.116 3.960 0.001 0.000 0.643 429 G C 0.183 174.991 174.900 -0.152 0.000 1.358 429 G CA 0.714 45.759 45.100 -0.091 0.000 0.986 429 G HN 1.000 nan 8.290 nan 0.000 0.620 430 E N -0.456 119.783 120.200 0.066 0.000 2.118 430 E HA -0.229 4.122 4.350 0.001 0.000 0.195 430 E C 1.697 178.367 176.600 0.117 0.000 0.992 430 E CA 2.552 59.023 56.400 0.118 0.000 0.804 430 E CB -0.721 29.076 29.700 0.162 0.000 0.741 430 E HN 1.074 nan 8.360 nan 0.000 0.458 431 H N -0.606 118.520 119.070 0.093 0.000 2.563 431 H HA 0.166 4.722 4.556 0.001 0.000 0.272 431 H C 0.987 176.250 175.328 -0.109 0.000 1.005 431 H CA 1.095 57.175 56.048 0.054 0.000 1.171 431 H CB -0.213 29.550 29.762 0.003 0.000 1.351 431 H HN 0.329 nan 8.280 nan 0.000 0.602 432 T N -3.023 111.252 114.554 -0.465 0.000 3.085 432 T HA 0.125 4.475 4.350 0.001 0.000 0.264 432 T C 0.683 175.248 174.700 -0.225 0.000 1.019 432 T CA -0.240 61.584 62.100 -0.461 0.000 0.910 432 T CB -0.005 68.612 68.868 -0.418 0.000 1.059 432 T HN 0.239 nan 8.240 nan 0.000 0.542 433 S N 1.383 117.074 115.700 -0.016 0.000 2.510 433 S HA 0.165 4.636 4.470 0.001 0.000 0.279 433 S C 1.352 176.016 174.600 0.107 0.000 1.284 433 S CA -0.315 57.938 58.200 0.088 0.000 1.059 433 S CB 1.118 64.450 63.200 0.220 0.000 0.901 433 S HN 0.498 nan 8.310 nan 0.000 0.491 434 E N 3.497 123.676 120.200 -0.035 0.000 2.070 434 E HA -0.193 4.157 4.350 0.001 0.000 0.197 434 E C 0.879 177.202 176.600 -0.461 0.000 1.004 434 E CA 1.987 58.257 56.400 -0.217 0.000 0.805 434 E CB -0.003 29.471 29.700 -0.376 0.000 0.744 434 E HN 0.864 nan 8.360 nan 0.000 0.451 435 H N -2.570 116.416 119.070 -0.140 0.000 3.233 435 H HA 0.169 4.726 4.556 0.001 0.000 0.263 435 H C -0.290 174.785 175.328 -0.422 0.000 1.168 435 H CA 0.054 55.884 56.048 -0.364 0.000 1.159 435 H CB 0.392 29.690 29.762 -0.774 0.000 1.593 435 H HN 0.214 nan 8.280 nan 0.000 0.580 436 Y N 1.498 121.986 120.300 0.313 0.000 2.634 436 Y HA 0.105 4.655 4.550 0.001 0.000 0.292 436 Y C 0.434 176.542 175.900 0.346 0.000 0.996 436 Y CA -1.135 57.167 58.100 0.337 0.000 1.165 436 Y CB -0.090 38.594 38.460 0.374 0.000 1.194 436 Y HN 0.136 nan 8.280 nan 0.000 0.585 437 N N -0.162 118.780 118.700 0.404 0.000 2.441 437 N HA 0.332 5.072 4.740 0.001 0.000 0.251 437 N C 1.287 176.963 175.510 0.277 0.000 1.242 437 N CA 0.946 54.206 53.050 0.349 0.000 0.898 437 N CB 0.810 39.521 38.487 0.375 0.000 1.100 437 N HN 0.444 nan 8.380 nan 0.000 0.443 438 G N -0.915 107.952 108.800 0.112 0.000 2.195 438 G HA2 -0.270 3.691 3.960 0.001 0.000 0.246 438 G HA3 -0.270 3.691 3.960 0.001 0.000 0.246 438 G C -0.569 173.903 174.900 -0.713 0.000 0.984 438 G CA 0.291 45.233 45.100 -0.262 0.000 0.633 438 G HN 0.631 nan 8.290 nan 0.000 0.525 439 Y N -1.480 118.713 120.300 -0.178 0.000 2.621 439 Y HA 0.584 5.135 4.550 0.001 0.000 0.334 439 Y C 1.565 177.306 175.900 -0.265 0.000 1.074 439 Y CA -0.414 57.483 58.100 -0.338 0.000 1.149 439 Y CB 1.582 39.588 38.460 -0.757 0.000 1.302 439 Y HN -0.099 nan 8.280 nan 0.000 0.501 440 V N 1.001 120.888 119.914 -0.045 0.000 2.358 440 V HA -0.280 3.840 4.120 0.001 0.000 0.246 440 V C 2.272 178.390 176.094 0.040 0.000 1.047 440 V CA 2.367 64.656 62.300 -0.019 0.000 1.035 440 V CB -0.784 31.018 31.823 -0.034 0.000 0.658 440 V HN 0.913 nan 8.190 nan 0.000 0.452 441 H N -0.097 119.059 119.070 0.143 0.000 2.423 441 H HA -0.028 4.529 4.556 0.001 0.000 0.297 441 H C 2.330 177.795 175.328 0.229 0.000 1.075 441 H CA 1.545 57.654 56.048 0.102 0.000 1.342 441 H CB -0.715 28.968 29.762 -0.132 0.000 1.395 441 H HN 0.402 nan 8.280 nan 0.000 0.530 442 G N 1.006 109.831 108.800 0.041 0.000 2.402 442 G HA2 -0.149 3.812 3.960 0.001 0.000 0.216 442 G HA3 -0.149 3.812 3.960 0.001 0.000 0.216 442 G C 2.031 177.050 174.900 0.198 0.000 1.162 442 G CA 1.360 46.616 45.100 0.259 0.000 0.777 442 G HN 0.621 nan 8.290 nan 0.000 0.539 443 A N 0.086 122.991 122.820 0.141 0.000 1.877 443 A HA -0.029 4.292 4.320 0.001 0.000 0.216 443 A C 2.201 179.870 177.584 0.141 0.000 1.186 443 A CA 1.728 53.837 52.037 0.119 0.000 0.620 443 A CB -0.754 18.307 19.000 0.102 0.000 0.822 443 A HN 0.469 nan 8.150 nan 0.000 0.443 444 Y N 0.665 121.004 120.300 0.064 0.000 2.097 444 Y HA -0.190 4.360 4.550 0.001 0.000 0.282 444 Y C 1.944 177.889 175.900 0.076 0.000 1.152 444 Y CA 2.064 60.203 58.100 0.065 0.000 1.136 444 Y CB -0.387 38.117 38.460 0.074 0.000 0.975 444 Y HN 0.200 nan 8.280 nan 0.000 0.498 445 L N -0.008 121.280 121.223 0.109 0.000 2.201 445 L HA -0.169 4.172 4.340 0.001 0.000 0.212 445 L C 2.655 179.522 176.870 -0.005 0.000 1.105 445 L CA 1.375 56.231 54.840 0.028 0.000 0.775 445 L CB -0.818 41.409 42.059 0.281 0.000 0.913 445 L HN 0.396 nan 8.230 nan 0.000 0.440 446 S N -0.288 115.431 115.700 0.032 0.000 2.428 446 S HA -0.079 4.391 4.470 0.001 0.000 0.230 446 S C 2.061 176.621 174.600 -0.067 0.000 1.014 446 S CA 0.795 58.986 58.200 -0.014 0.000 0.957 446 S CB -0.698 62.488 63.200 -0.023 0.000 0.784 446 S HN 0.409 nan 8.310 nan 0.000 0.499 447 G N 1.977 110.720 108.800 -0.095 0.000 2.402 447 G HA2 -0.030 3.931 3.960 0.001 0.000 0.216 447 G HA3 -0.030 3.931 3.960 0.001 0.000 0.216 447 G C 1.402 176.207 174.900 -0.159 0.000 1.162 447 G CA 0.911 45.938 45.100 -0.120 0.000 0.777 447 G HN 0.561 nan 8.290 nan 0.000 0.539 448 I N 0.833 121.275 120.570 -0.212 0.000 2.252 448 I HA -0.101 4.069 4.170 0.001 0.000 0.245 448 I C 2.294 178.338 176.117 -0.122 0.000 1.102 448 I CA 1.063 62.247 61.300 -0.192 0.000 1.385 448 I CB -0.145 37.714 38.000 -0.235 0.000 1.064 448 I HN 0.036 nan 8.210 nan 0.000 0.414 449 D N 0.553 120.900 120.400 -0.088 0.000 2.097 449 D HA -0.136 4.504 4.640 0.001 0.000 0.195 449 D C 2.400 178.663 176.300 -0.061 0.000 0.989 449 D CA 1.406 55.373 54.000 -0.054 0.000 0.827 449 D CB -0.182 40.600 40.800 -0.029 0.000 0.966 449 D HN 0.166 nan 8.370 nan 0.000 0.456 450 S N 0.540 116.201 115.700 -0.065 0.000 2.368 450 S HA -0.134 4.337 4.470 0.001 0.000 0.225 450 S C 2.100 176.641 174.600 -0.098 0.000 1.030 450 S CA 1.110 59.283 58.200 -0.046 0.000 0.999 450 S CB -0.181 62.996 63.200 -0.037 0.000 0.844 450 S HN 0.364 nan 8.310 nan 0.000 0.459 451 A N 1.552 124.291 122.820 -0.135 0.000 1.902 451 A HA -0.140 4.180 4.320 0.001 0.000 0.217 451 A C 1.985 179.456 177.584 -0.187 0.000 1.181 451 A CA 1.431 53.355 52.037 -0.188 0.000 0.623 451 A CB -0.530 18.360 19.000 -0.184 0.000 0.818 451 A HN 0.544 nan 8.150 nan 0.000 0.443 452 E N -0.535 119.584 120.200 -0.135 0.000 2.153 452 E HA -0.127 4.223 4.350 0.001 0.000 0.194 452 E C 1.792 178.327 176.600 -0.108 0.000 0.988 452 E CA 1.034 57.365 56.400 -0.114 0.000 0.811 452 E CB -0.241 29.413 29.700 -0.076 0.000 0.746 452 E HN 0.704 nan 8.360 nan 0.000 0.466 453 I N 0.666 121.184 120.570 -0.087 0.000 2.315 453 I HA -0.224 3.946 4.170 0.001 0.000 0.248 453 I C 2.292 178.337 176.117 -0.120 0.000 1.117 453 I CA 0.393 61.669 61.300 -0.040 0.000 1.404 453 I CB -0.017 38.009 38.000 0.043 0.000 1.071 453 I HN 0.156 nan 8.210 nan 0.000 0.419 454 L N 0.930 121.958 121.223 -0.325 0.000 2.056 454 L HA -0.129 4.212 4.340 0.001 0.000 0.207 454 L C 2.237 178.816 176.870 -0.484 0.000 1.078 454 L CA 1.821 56.239 54.840 -0.703 0.000 0.749 454 L CB -0.543 40.943 42.059 -0.955 0.000 0.901 454 L HN 0.132 nan 8.230 nan 0.000 0.433 455 I N 0.120 120.493 120.570 -0.329 0.000 2.286 455 I HA -0.302 3.868 4.170 0.001 0.000 0.248 455 I C 2.018 178.032 176.117 -0.171 0.000 1.115 455 I CA 1.152 62.307 61.300 -0.242 0.000 1.392 455 I CB -0.513 37.381 38.000 -0.176 0.000 1.065 455 I HN 0.375 nan 8.210 nan 0.000 0.418 456 N N 0.059 118.683 118.700 -0.128 0.000 2.188 456 N HA -0.175 4.565 4.740 0.001 0.000 0.184 456 N C 1.891 177.367 175.510 -0.057 0.000 1.018 456 N CA 1.257 54.264 53.050 -0.071 0.000 0.858 456 N CB -0.745 37.719 38.487 -0.037 0.000 0.989 456 N HN 0.410 nan 8.380 nan 0.000 0.426 457 c N 0.807 119.364 118.600 -0.072 0.000 2.473 457 c HA 0.133 4.703 4.570 0.001 0.000 0.279 457 c C 2.765 176.830 174.090 -0.043 0.000 1.250 457 c CA 1.212 57.531 56.329 -0.017 0.000 1.713 457 c CB -1.149 41.387 42.510 0.044 0.000 2.066 457 c HN 0.471 nan 8.230 nan 0.000 0.474 458 A N -0.891 121.813 122.820 -0.192 0.000 1.929 458 A HA -0.141 4.180 4.320 0.001 0.000 0.216 458 A C 2.122 179.672 177.584 -0.056 0.000 1.176 458 A CA 1.591 53.545 52.037 -0.138 0.000 0.628 458 A CB -0.541 18.211 19.000 -0.413 0.000 0.816 458 A HN 0.828 nan 8.150 nan 0.000 0.444 459 Q N -0.774 118.974 119.800 -0.086 0.000 2.200 459 Q HA 0.031 4.371 4.340 0.001 0.000 0.197 459 Q C 1.424 177.408 176.000 -0.026 0.000 0.953 459 Q CA 1.026 56.799 55.803 -0.050 0.000 0.851 459 Q CB 0.039 28.738 28.738 -0.066 0.000 0.938 459 Q HN 0.596 nan 8.270 nan 0.000 0.488 460 K N 0.252 120.635 120.400 -0.029 0.000 2.404 460 K HA 0.079 4.399 4.320 0.001 0.000 0.194 460 K C -0.086 176.516 176.600 0.003 0.000 1.023 460 K CA 0.013 56.292 56.287 -0.013 0.000 1.094 460 K CB 0.628 33.119 32.500 -0.016 0.000 0.841 460 K HN -0.084 nan 8.250 nan 0.000 0.523 461 K N 0.113 120.519 120.400 0.010 0.000 3.130 461 K HA -0.192 4.128 4.320 0.001 0.000 0.282 461 K C -0.359 176.260 176.600 0.032 0.000 1.145 461 K CA 1.178 57.483 56.287 0.031 0.000 0.831 461 K CB -2.165 30.353 32.500 0.031 0.000 1.226 461 K HN 0.350 nan 8.250 nan 0.000 0.478 462 M N 0.662 120.276 119.600 0.024 0.000 2.131 462 M HA 0.134 4.614 4.480 0.001 0.000 0.345 462 M C -0.341 175.985 176.300 0.042 0.000 1.060 462 M CA -0.394 54.924 55.300 0.030 0.000 1.011 462 M CB 0.811 33.422 32.600 0.020 0.000 1.328 462 M HN 0.005 nan 8.290 nan 0.000 0.396 463 c N 2.886 121.525 118.600 0.065 0.000 2.192 463 c HA 0.224 4.794 4.570 0.001 0.000 0.337 463 c C 0.930 175.073 174.090 0.088 0.000 1.103 463 c CA -1.053 55.330 56.329 0.089 0.000 1.581 463 c CB -1.050 41.532 42.510 0.120 0.000 2.070 463 c HN 0.690 nan 8.230 nan 0.000 0.485 464 K N 1.660 122.102 120.400 0.070 0.000 2.491 464 K HA -0.091 4.229 4.320 0.001 0.000 0.279 464 K C 0.616 177.246 176.600 0.050 0.000 1.026 464 K CA 0.232 56.560 56.287 0.068 0.000 1.070 464 K CB 0.238 32.767 32.500 0.048 0.000 0.887 464 K HN 0.744 nan 8.250 nan 0.000 0.481 465 Y N 4.717 124.964 120.300 -0.090 0.000 2.176 465 Y HA -0.069 4.481 4.550 0.001 0.000 0.291 465 Y C 0.890 176.554 175.900 -0.393 0.000 1.122 465 Y CA 1.256 59.208 58.100 -0.247 0.000 1.128 465 Y CB 0.237 38.515 38.460 -0.304 0.000 1.005 465 Y HN 0.657 nan 8.280 nan 0.000 0.509 466 H N 0.000 119.043 119.070 -0.045 0.000 2.539 466 H HA 0.000 4.556 4.556 0.001 0.000 0.296 466 H CA 0.000 55.960 56.048 -0.147 0.000 1.023 466 H CB 0.000 29.747 29.762 -0.025 0.000 1.292 466 H HN 0.000 nan 8.280 nan 0.000 0.496