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 1rf5_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKLKTNIRHL HGIIRVPGDK SISHRSIIFG SLAEGETKVY DILRGEDVLS DATA SEQUENCE TMQVFRDLGV EIEDKDGVIT VQGVGMAGLK APQNALNMGN SGTSIRLISG DATA SEQUENCE VLAGADFEVE MFGDDSLSKR PMDRVTLPLK KMGVSISGQT ERDLPPLRLK DATA SEQUENCE GTKNLRPIHY ELPIASAQVK SALMFAALQA KGESVIIEKE YTRNHTEDML DATA SEQUENCE QQFGGHLSVD GKKITVQGPQ KLTGQKVVVP GDISSAAFWL VAGLIAPNSR DATA SEQUENCE LVLQNVGINE TRTGIIDVIR AMGGKLEITE IDPVAKSATL IVESSDLKGT DATA SEQUENCE EICGALIPRL IDELPIIALL ATQAQGVTVI KDAEELKVKE TDRIQVVADA DATA SEQUENCE LNSMGADITP TADGMIIKGK SALHGARVNT FGDHRIGMMT AIAALLVADG DATA SEQUENCE EVELDRAEAI NTSYPSFFDD LESLIHG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.280 176.300 -0.033 0.000 1.140 1 M CA 0.000 55.270 55.300 -0.050 0.000 0.988 1 M CB 0.000 32.549 32.600 -0.085 0.000 1.302 2 K N 4.998 125.374 120.400 -0.040 0.000 2.284 2 K HA 0.490 4.810 4.320 0.000 0.000 0.287 2 K C -0.708 175.879 176.600 -0.022 0.000 1.081 2 K CA -0.368 55.907 56.287 -0.020 0.000 0.910 2 K CB 0.946 33.436 32.500 -0.017 0.000 1.088 2 K HN 0.636 nan 8.250 nan 0.000 0.478 3 L N 2.805 124.034 121.223 0.010 0.000 2.453 3 L HA 0.146 4.486 4.340 0.000 0.000 0.261 3 L C 0.428 177.316 176.870 0.031 0.000 1.179 3 L CA -0.447 54.417 54.840 0.041 0.000 0.813 3 L CB 0.367 42.476 42.059 0.083 0.000 1.110 3 L HN 0.313 nan 8.230 nan 0.000 0.466 4 K N 1.048 121.474 120.400 0.042 0.000 2.379 4 K HA 0.219 4.539 4.320 0.000 0.000 0.284 4 K C -0.593 176.019 176.600 0.019 0.000 1.044 4 K CA 0.172 56.471 56.287 0.020 0.000 0.974 4 K CB 0.618 33.124 32.500 0.010 0.000 0.962 4 K HN 0.476 nan 8.250 nan 0.000 0.474 5 T N 2.494 117.054 114.554 0.010 0.000 2.887 5 T HA 0.308 4.658 4.350 0.000 0.000 0.288 5 T C -0.621 174.081 174.700 0.003 0.000 1.021 5 T CA -0.971 61.136 62.100 0.012 0.000 1.000 5 T CB 1.041 69.919 68.868 0.017 0.000 1.034 5 T HN 0.704 nan 8.240 nan 0.000 0.467 6 N N 0.791 119.494 118.700 0.006 0.000 2.525 6 N HA -0.162 4.578 4.740 0.000 0.000 0.283 6 N C -1.249 174.250 175.510 -0.018 0.000 1.259 6 N CA 0.112 53.163 53.050 0.002 0.000 0.689 6 N CB -0.940 37.552 38.487 0.008 0.000 0.899 6 N HN 0.606 nan 8.380 nan 0.000 0.541 7 I N 1.416 121.970 120.570 -0.027 0.000 2.498 7 I HA 0.463 4.633 4.170 0.000 0.000 0.301 7 I C 1.414 177.492 176.117 -0.064 0.000 0.984 7 I CA -0.632 60.626 61.300 -0.070 0.000 1.204 7 I CB 1.663 39.614 38.000 -0.080 0.000 1.362 7 I HN 0.460 nan 8.210 nan 0.000 0.471 8 R N 3.610 124.028 120.500 -0.137 0.000 2.123 8 R HA 0.234 4.574 4.340 0.000 0.000 0.209 8 R C -0.472 175.857 176.300 0.049 0.000 1.078 8 R CA 0.794 56.871 56.100 -0.039 0.000 1.028 8 R CB 0.192 30.507 30.300 0.025 0.000 0.939 8 R HN 0.759 nan 8.270 nan 0.000 0.463 9 H N -1.666 117.441 119.070 0.062 0.000 3.046 9 H HA 0.361 4.917 4.556 0.000 0.000 0.361 9 H C -1.394 173.995 175.328 0.102 0.000 1.235 9 H CA -0.992 55.122 56.048 0.110 0.000 1.146 9 H CB 0.973 30.834 29.762 0.165 0.000 1.859 9 H HN -0.037 nan 8.280 nan 0.000 0.548 10 L N 2.759 124.104 121.223 0.204 0.000 2.372 10 L HA 0.402 4.742 4.340 0.000 0.000 0.274 10 L C -1.172 175.676 176.870 -0.036 0.000 0.988 10 L CA -0.315 54.570 54.840 0.075 0.000 0.833 10 L CB 1.522 43.580 42.059 -0.002 0.000 1.236 10 L HN 0.653 nan 8.230 nan 0.000 0.410 11 H N 1.613 120.703 119.070 0.033 0.000 2.865 11 H HA 0.847 5.403 4.556 0.000 0.000 0.362 11 H C -0.039 175.268 175.328 -0.035 0.000 1.114 11 H CA -0.173 55.880 56.048 0.007 0.000 1.208 11 H CB 2.375 32.152 29.762 0.026 0.000 1.727 11 H HN 0.751 nan 8.280 nan 0.000 0.534 12 G N 0.957 109.777 108.800 0.034 0.000 2.361 12 G HA2 0.258 4.218 3.960 0.000 0.000 0.305 12 G HA3 0.258 4.218 3.960 0.000 0.000 0.305 12 G C -1.907 172.949 174.900 -0.072 0.000 1.367 12 G CA -0.977 44.108 45.100 -0.025 0.000 0.951 12 G HN 0.506 nan 8.290 nan 0.000 0.615 13 I N 0.432 120.958 120.570 -0.074 0.000 2.406 13 I HA 0.612 4.782 4.170 0.000 0.000 0.290 13 I C -0.014 176.039 176.117 -0.106 0.000 0.999 13 I CA -0.668 60.588 61.300 -0.074 0.000 1.124 13 I CB 1.840 39.818 38.000 -0.037 0.000 1.289 13 I HN 0.396 nan 8.210 nan 0.000 0.441 14 I N 5.670 126.166 120.570 -0.123 0.000 2.509 14 I HA 0.469 4.639 4.170 0.000 0.000 0.293 14 I C -0.281 175.824 176.117 -0.019 0.000 1.020 14 I CA -0.740 60.484 61.300 -0.126 0.000 1.088 14 I CB 1.905 39.706 38.000 -0.333 0.000 1.267 14 I HN 0.451 nan 8.210 nan 0.000 0.430 15 R N 5.248 125.762 120.500 0.022 0.000 2.275 15 R HA 0.419 4.759 4.340 0.000 0.000 0.326 15 R C -0.640 175.713 176.300 0.087 0.000 0.973 15 R CA -0.636 55.494 56.100 0.050 0.000 0.854 15 R CB 1.479 31.797 30.300 0.030 0.000 1.156 15 R HN 0.503 nan 8.270 nan 0.000 0.487 16 V N 1.353 121.337 119.914 0.117 0.000 2.924 16 V HA 0.332 4.452 4.120 0.000 0.000 0.305 16 V C -1.997 174.065 176.094 -0.052 0.000 1.073 16 V CA -2.010 60.341 62.300 0.085 0.000 1.098 16 V CB 0.110 32.045 31.823 0.186 0.000 1.000 16 V HN 0.510 nan 8.190 nan 0.000 0.484 17 P HA 0.204 nan 4.420 nan 0.000 0.266 17 P C 0.486 177.729 177.300 -0.096 0.000 1.193 17 P CA 0.685 63.680 63.100 -0.174 0.000 0.770 17 P CB 0.124 31.647 31.700 -0.295 0.000 0.836 18 G N 1.261 110.021 108.800 -0.066 0.000 2.614 18 G HA2 0.032 3.992 3.960 0.000 0.000 0.239 18 G HA3 0.032 3.992 3.960 0.000 0.000 0.239 18 G C -0.310 174.558 174.900 -0.055 0.000 1.240 18 G CA -0.337 44.736 45.100 -0.045 0.000 0.842 18 G HN 0.511 nan 8.290 nan 0.000 0.584 19 D N -0.037 120.335 120.400 -0.046 0.000 2.389 19 D HA 0.036 4.676 4.640 0.000 0.000 0.247 19 D C 1.129 177.377 176.300 -0.088 0.000 1.128 19 D CA -0.173 53.790 54.000 -0.062 0.000 0.884 19 D CB 1.067 41.820 40.800 -0.078 0.000 1.194 19 D HN 0.411 nan 8.370 nan 0.000 0.441 20 K N 1.651 122.008 120.400 -0.073 0.000 2.057 20 K HA -0.097 4.223 4.320 0.000 0.000 0.206 20 K C 1.903 178.491 176.600 -0.019 0.000 1.050 20 K CA 0.775 57.019 56.287 -0.070 0.000 0.935 20 K CB 0.141 32.641 32.500 0.001 0.000 0.715 20 K HN 0.276 nan 8.250 nan 0.000 0.439 21 S N 1.042 116.719 115.700 -0.037 0.000 2.382 21 S HA -0.096 4.374 4.470 0.000 0.000 0.228 21 S C 1.873 176.438 174.600 -0.058 0.000 1.027 21 S CA 1.143 59.324 58.200 -0.032 0.000 0.991 21 S CB -0.151 62.922 63.200 -0.210 0.000 0.823 21 S HN 0.245 nan 8.310 nan 0.000 0.469 22 I N 1.100 121.568 120.570 -0.171 0.000 2.353 22 I HA -0.092 4.078 4.170 0.000 0.000 0.248 22 I C 2.322 178.438 176.117 -0.003 0.000 1.119 22 I CA 0.688 61.949 61.300 -0.064 0.000 1.417 22 I CB -0.268 37.688 38.000 -0.074 0.000 1.078 22 I HN 0.160 nan 8.210 nan 0.000 0.421 23 S N -0.497 115.167 115.700 -0.059 0.000 2.382 23 S HA -0.174 4.296 4.470 0.000 0.000 0.228 23 S C 1.984 176.525 174.600 -0.098 0.000 1.027 23 S CA 1.029 59.170 58.200 -0.099 0.000 0.991 23 S CB -0.385 62.707 63.200 -0.181 0.000 0.823 23 S HN 0.446 nan 8.310 nan 0.000 0.469 24 H N 1.169 120.240 119.070 0.002 0.000 2.326 24 H HA 0.124 4.680 4.556 0.000 0.000 0.301 24 H C 2.349 177.690 175.328 0.022 0.000 1.081 24 H CA 1.239 57.295 56.048 0.013 0.000 1.334 24 H CB -0.125 29.654 29.762 0.029 0.000 1.385 24 H HN 0.267 nan 8.280 nan 0.000 0.504 25 R N 0.616 121.245 120.500 0.216 0.000 2.148 25 R HA -0.074 4.266 4.340 0.000 0.000 0.223 25 R C 2.608 179.035 176.300 0.213 0.000 1.088 25 R CA 1.090 57.353 56.100 0.272 0.000 0.985 25 R CB 0.044 30.590 30.300 0.410 0.000 0.880 25 R HN 0.318 nan 8.270 nan 0.000 0.451 26 S N 0.476 116.249 115.700 0.122 0.000 2.383 26 S HA -0.086 4.384 4.470 0.000 0.000 0.227 26 S C 1.884 176.485 174.600 0.002 0.000 1.026 26 S CA 0.831 59.092 58.200 0.101 0.000 0.981 26 S CB -0.139 63.110 63.200 0.081 0.000 0.818 26 S HN 0.091 nan 8.310 nan 0.000 0.472 27 I N 1.841 122.358 120.570 -0.089 0.000 2.406 27 I HA 0.048 4.218 4.170 0.000 0.000 0.249 27 I C 2.379 178.171 176.117 -0.542 0.000 1.122 27 I CA 0.646 61.799 61.300 -0.245 0.000 1.431 27 I CB -1.226 36.656 38.000 -0.197 0.000 1.087 27 I HN 0.313 nan 8.210 nan 0.000 0.424 28 I N 0.091 120.354 120.570 -0.511 0.000 2.163 28 I HA -0.278 3.892 4.170 0.000 0.000 0.240 28 I C 2.483 178.230 176.117 -0.618 0.000 1.081 28 I CA 1.556 62.408 61.300 -0.747 0.000 1.353 28 I CB -0.475 37.152 38.000 -0.621 0.000 1.054 28 I HN -0.025 nan 8.210 nan 0.000 0.407 29 F N 0.920 120.584 119.950 -0.476 0.000 2.234 29 F HA -0.094 4.433 4.527 0.000 0.000 0.299 29 F C 2.494 177.876 175.800 -0.696 0.000 1.087 29 F CA 1.387 58.964 58.000 -0.705 0.000 1.340 29 F CB -0.646 37.628 39.000 -1.209 0.000 1.031 29 F HN 0.031 nan 8.300 nan 0.000 0.500 30 G N -1.439 107.239 108.800 -0.205 0.000 2.443 30 G HA2 -0.168 3.792 3.960 0.000 0.000 0.219 30 G HA3 -0.168 3.792 3.960 0.000 0.000 0.219 30 G C 1.740 176.623 174.900 -0.029 0.000 1.131 30 G CA 0.985 46.132 45.100 0.078 0.000 0.775 30 G HN 0.317 nan 8.290 nan 0.000 0.547 31 S N 0.230 115.801 115.700 -0.215 0.000 2.406 31 S HA 0.112 4.582 4.470 0.000 0.000 0.224 31 S C 2.076 176.630 174.600 -0.076 0.000 1.030 31 S CA 0.298 58.387 58.200 -0.185 0.000 0.958 31 S CB -0.072 62.880 63.200 -0.415 0.000 0.811 31 S HN 0.272 nan 8.310 nan 0.000 0.489 32 L N 0.986 122.138 121.223 -0.119 0.000 2.492 32 L HA 0.245 4.585 4.340 0.000 0.000 0.223 32 L C 1.173 178.061 176.870 0.031 0.000 1.132 32 L CA -0.183 54.629 54.840 -0.048 0.000 0.850 32 L CB -0.469 41.518 42.059 -0.119 0.000 0.966 32 L HN 0.176 nan 8.230 nan 0.000 0.454 33 A N 0.221 123.088 122.820 0.079 0.000 2.259 33 A HA 0.326 4.646 4.320 0.000 0.000 0.278 33 A C -0.000 177.663 177.584 0.131 0.000 1.107 33 A CA -0.310 51.837 52.037 0.182 0.000 0.828 33 A CB 0.302 19.538 19.000 0.392 0.000 1.111 33 A HN 0.195 nan 8.150 nan 0.000 0.498 34 E N -0.349 119.929 120.200 0.130 0.000 2.113 34 E HA 0.502 4.852 4.350 0.000 0.000 0.273 34 E C 0.276 176.923 176.600 0.079 0.000 0.924 34 E CA 0.349 56.802 56.400 0.089 0.000 0.764 34 E CB 1.334 31.079 29.700 0.075 0.000 1.104 34 E HN 1.253 nan 8.360 nan 0.000 0.406 35 G N 3.104 111.942 108.800 0.063 0.000 2.337 35 G HA2 -0.174 3.786 3.960 0.000 0.000 0.197 35 G HA3 -0.174 3.786 3.960 0.000 0.000 0.197 35 G C -1.030 173.898 174.900 0.047 0.000 1.238 35 G CA -0.859 44.269 45.100 0.047 0.000 1.119 35 G HN 0.512 nan 8.290 nan 0.000 0.514 36 E N -0.227 119.993 120.200 0.033 0.000 2.179 36 E HA 0.638 4.988 4.350 0.000 0.000 0.275 36 E C -0.857 175.758 176.600 0.025 0.000 0.945 36 E CA -0.395 56.020 56.400 0.025 0.000 0.792 36 E CB 1.361 31.069 29.700 0.012 0.000 1.125 36 E HN 0.422 nan 8.360 nan 0.000 0.397 37 T N 4.608 119.183 114.554 0.035 0.000 2.809 37 T HA 0.317 4.667 4.350 0.000 0.000 0.284 37 T C -0.721 173.973 174.700 -0.009 0.000 0.992 37 T CA -0.693 61.432 62.100 0.041 0.000 0.957 37 T CB 0.892 69.858 68.868 0.165 0.000 0.942 37 T HN 0.258 nan 8.240 nan 0.000 0.439 38 K N 3.001 123.378 120.400 -0.038 0.000 2.293 38 K HA 0.571 4.891 4.320 0.000 0.000 0.267 38 K C -0.792 175.684 176.600 -0.208 0.000 1.010 38 K CA -0.648 55.551 56.287 -0.146 0.000 0.875 38 K CB 1.697 34.135 32.500 -0.103 0.000 1.106 38 K HN 0.330 nan 8.250 nan 0.000 0.450 39 V N 4.259 123.994 119.914 -0.298 0.000 2.427 39 V HA 0.368 4.488 4.120 0.000 0.000 0.286 39 V C -0.767 175.095 176.094 -0.387 0.000 1.034 39 V CA -0.845 61.333 62.300 -0.203 0.000 0.893 39 V CB 0.369 32.139 31.823 -0.088 0.000 0.982 39 V HN 0.569 nan 8.190 nan 0.000 0.452 40 Y N 1.237 121.536 120.300 -0.002 0.000 2.485 40 Y HA 0.446 4.996 4.550 0.000 0.000 0.345 40 Y C 0.630 176.525 175.900 -0.009 0.000 0.998 40 Y CA -0.896 57.200 58.100 -0.006 0.000 1.059 40 Y CB 1.555 40.010 38.460 -0.008 0.000 1.234 40 Y HN 0.722 nan 8.280 nan 0.000 0.461 41 D N 1.382 121.870 120.400 0.147 0.000 2.699 41 D HA -0.241 4.399 4.640 0.000 0.000 0.239 41 D C -0.410 175.905 176.300 0.025 0.000 1.136 41 D CA 0.704 54.747 54.000 0.072 0.000 0.668 41 D CB -0.705 40.136 40.800 0.069 0.000 1.060 41 D HN 0.468 nan 8.370 nan 0.000 0.429 42 I N 0.203 120.774 120.570 0.001 0.000 2.720 42 I HA 0.096 4.266 4.170 0.000 0.000 0.287 42 I C 0.534 176.623 176.117 -0.047 0.000 1.090 42 I CA -0.541 60.740 61.300 -0.032 0.000 1.384 42 I CB 0.671 38.641 38.000 -0.049 0.000 1.420 42 I HN 0.024 nan 8.210 nan 0.000 0.575 43 L N 6.989 128.167 121.223 -0.073 0.000 2.319 43 L HA 0.286 4.626 4.340 0.000 0.000 0.280 43 L C -0.337 176.479 176.870 -0.090 0.000 1.099 43 L CA 0.159 54.947 54.840 -0.086 0.000 0.828 43 L CB 0.372 42.367 42.059 -0.106 0.000 1.150 43 L HN 0.495 nan 8.230 nan 0.000 0.442 44 R N 4.552 125.011 120.500 -0.067 0.000 3.436 44 R HA 0.505 4.845 4.340 0.000 0.000 0.247 44 R C 0.258 176.527 176.300 -0.052 0.000 1.434 44 R CA -0.134 55.932 56.100 -0.056 0.000 1.543 44 R CB 0.448 30.726 30.300 -0.036 0.000 1.289 44 R HN 0.744 nan 8.270 nan 0.000 0.664 45 G N -0.382 108.378 108.800 -0.067 0.000 2.601 45 G HA2 0.074 4.034 3.960 0.000 0.000 0.317 45 G HA3 0.074 4.034 3.960 0.000 0.000 0.317 45 G C 0.040 174.918 174.900 -0.037 0.000 1.246 45 G CA -0.529 44.539 45.100 -0.053 0.000 1.012 45 G HN 0.365 nan 8.290 nan 0.000 0.494 46 E N -0.631 119.556 120.200 -0.022 0.000 2.110 46 E HA -0.144 4.206 4.350 0.000 0.000 0.193 46 E C 1.477 178.081 176.600 0.008 0.000 0.988 46 E CA 1.345 57.740 56.400 -0.009 0.000 0.804 46 E CB 0.088 29.784 29.700 -0.007 0.000 0.745 46 E HN 0.434 nan 8.360 nan 0.000 0.458 47 D N -0.181 120.237 120.400 0.030 0.000 2.123 47 D HA -0.111 4.529 4.640 0.000 0.000 0.200 47 D C 2.086 178.482 176.300 0.159 0.000 0.976 47 D CA 0.847 54.920 54.000 0.121 0.000 0.831 47 D CB -0.152 40.773 40.800 0.209 0.000 0.974 47 D HN 0.098 nan 8.370 nan 0.000 0.469 48 V N 0.937 120.817 119.914 -0.057 0.000 2.453 48 V HA -0.138 3.982 4.120 0.000 0.000 0.247 48 V C 2.564 178.637 176.094 -0.035 0.000 1.048 48 V CA 0.899 63.098 62.300 -0.169 0.000 1.049 48 V CB -0.431 31.227 31.823 -0.274 0.000 0.672 48 V HN 0.147 nan 8.190 nan 0.000 0.457 49 L N -0.127 121.083 121.223 -0.023 0.000 2.201 49 L HA -0.108 4.232 4.340 0.000 0.000 0.212 49 L C 2.557 179.434 176.870 0.013 0.000 1.105 49 L CA 1.185 56.021 54.840 -0.007 0.000 0.775 49 L CB -0.424 41.627 42.059 -0.013 0.000 0.913 49 L HN 0.286 nan 8.230 nan 0.000 0.440 50 S N -1.005 114.709 115.700 0.023 0.000 2.387 50 S HA -0.139 4.331 4.470 0.000 0.000 0.226 50 S C 1.994 176.621 174.600 0.045 0.000 1.026 50 S CA 1.660 59.868 58.200 0.014 0.000 0.972 50 S CB -0.190 63.009 63.200 -0.002 0.000 0.814 50 S HN 0.454 nan 8.310 nan 0.000 0.477 51 T N 2.341 116.961 114.554 0.109 0.000 2.821 51 T HA 0.014 4.364 4.350 0.000 0.000 0.267 51 T C 1.791 176.622 174.700 0.218 0.000 1.046 51 T CA 1.112 63.322 62.100 0.185 0.000 1.139 51 T CB -0.288 68.747 68.868 0.277 0.000 0.871 51 T HN 0.302 nan 8.240 nan 0.000 0.454 52 M N 0.619 120.290 119.600 0.118 0.000 2.175 52 M HA -0.077 4.403 4.480 0.000 0.000 0.264 52 M C 2.559 178.919 176.300 0.101 0.000 1.063 52 M CA 1.280 56.635 55.300 0.092 0.000 1.119 52 M CB -0.224 32.392 32.600 0.026 0.000 1.377 52 M HN 0.079 nan 8.290 nan 0.000 0.415 53 Q N 0.101 119.939 119.800 0.064 0.000 2.172 53 Q HA -0.053 4.287 4.340 0.000 0.000 0.200 53 Q C 1.800 177.816 176.000 0.027 0.000 0.964 53 Q CA 1.281 57.106 55.803 0.036 0.000 0.855 53 Q CB -0.231 28.512 28.738 0.009 0.000 0.918 53 Q HN 0.335 nan 8.270 nan 0.000 0.444 54 V N 0.037 119.962 119.914 0.018 0.000 2.295 54 V HA -0.218 3.902 4.120 0.000 0.000 0.246 54 V C 1.772 177.799 176.094 -0.111 0.000 1.049 54 V CA 1.816 64.070 62.300 -0.075 0.000 1.024 54 V CB -0.588 31.146 31.823 -0.149 0.000 0.648 54 V HN 0.319 nan 8.190 nan 0.000 0.447 55 F N -0.134 119.794 119.950 -0.038 0.000 2.293 55 F HA -0.056 4.471 4.527 0.000 0.000 0.300 55 F C 2.574 178.357 175.800 -0.030 0.000 1.086 55 F CA 1.233 59.211 58.000 -0.038 0.000 1.375 55 F CB -0.305 38.666 39.000 -0.049 0.000 1.045 55 F HN -0.051 nan 8.300 nan 0.000 0.516 56 R N 0.161 120.744 120.500 0.138 0.000 2.115 56 R HA -0.135 4.205 4.340 0.000 0.000 0.230 56 R C 1.495 177.809 176.300 0.024 0.000 1.111 56 R CA 1.417 57.557 56.100 0.067 0.000 0.976 56 R CB -0.370 29.958 30.300 0.046 0.000 0.870 56 R HN 0.254 nan 8.270 nan 0.000 0.445 57 D N 0.443 120.843 120.400 0.001 0.000 2.224 57 D HA -0.076 4.564 4.640 0.000 0.000 0.205 57 D C 1.676 177.942 176.300 -0.056 0.000 0.965 57 D CA 0.829 54.812 54.000 -0.029 0.000 0.852 57 D CB 0.140 40.919 40.800 -0.035 0.000 0.947 57 D HN 0.208 nan 8.370 nan 0.000 0.494 58 L N -0.555 120.635 121.223 -0.054 0.000 2.554 58 L HA 0.159 4.499 4.340 0.000 0.000 0.226 58 L C 1.326 178.175 176.870 -0.035 0.000 1.137 58 L CA 0.487 55.285 54.840 -0.070 0.000 0.863 58 L CB 0.150 42.163 42.059 -0.077 0.000 0.985 58 L HN 0.091 nan 8.230 nan 0.000 0.451 59 G N -0.036 108.762 108.800 -0.003 0.000 2.151 59 G HA2 -0.176 3.784 3.960 0.000 0.000 0.156 59 G HA3 -0.176 3.784 3.960 0.000 0.000 0.156 59 G C -0.191 174.731 174.900 0.037 0.000 1.017 59 G CA -0.322 44.780 45.100 0.003 0.000 0.686 59 G HN 0.020 nan 8.290 nan 0.000 0.503 60 V N 0.452 120.408 119.914 0.070 0.000 2.394 60 V HA 0.429 4.549 4.120 0.000 0.000 0.282 60 V C 0.629 176.750 176.094 0.046 0.000 1.031 60 V CA -0.745 61.600 62.300 0.074 0.000 0.881 60 V CB 1.798 33.698 31.823 0.128 0.000 0.982 60 V HN 0.361 nan 8.190 nan 0.000 0.451 61 E N 4.353 124.569 120.200 0.026 0.000 2.029 61 E HA 0.319 4.669 4.350 0.000 0.000 0.276 61 E C -0.940 175.663 176.600 0.004 0.000 1.163 61 E CA 0.008 56.416 56.400 0.014 0.000 0.909 61 E CB 0.430 30.136 29.700 0.009 0.000 1.046 61 E HN 0.521 nan 8.360 nan 0.000 0.406 62 I N 3.396 123.968 120.570 0.004 0.000 2.382 62 I HA 0.164 4.334 4.170 0.000 0.000 0.286 62 I C -0.008 176.101 176.117 -0.013 0.000 1.002 62 I CA -0.357 60.937 61.300 -0.011 0.000 1.135 62 I CB 1.550 39.546 38.000 -0.008 0.000 1.288 62 I HN 0.360 nan 8.210 nan 0.000 0.448 63 E N 5.745 125.931 120.200 -0.023 0.000 2.133 63 E HA 0.148 4.498 4.350 0.000 0.000 0.274 63 E C -1.148 175.432 176.600 -0.034 0.000 0.930 63 E CA -0.552 55.834 56.400 -0.023 0.000 0.770 63 E CB 1.160 30.847 29.700 -0.022 0.000 1.104 63 E HN 0.422 nan 8.360 nan 0.000 0.403 64 D N 5.165 125.549 120.400 -0.027 0.000 2.499 64 D HA 0.149 4.789 4.640 0.000 0.000 0.225 64 D C -1.057 175.229 176.300 -0.023 0.000 1.124 64 D CA -0.111 53.871 54.000 -0.030 0.000 0.938 64 D CB 0.299 41.085 40.800 -0.023 0.000 1.014 64 D HN 0.266 nan 8.370 nan 0.000 0.517 65 K N 2.630 123.013 120.400 -0.028 0.000 2.463 65 K HA 0.175 4.495 4.320 0.000 0.000 0.255 65 K C -0.597 175.995 176.600 -0.013 0.000 0.942 65 K CA -0.465 55.812 56.287 -0.017 0.000 0.814 65 K CB 0.888 33.380 32.500 -0.015 0.000 1.122 65 K HN 0.124 nan 8.250 nan 0.000 0.425 66 D N 3.501 123.900 120.400 -0.002 0.000 2.751 66 D HA -0.203 4.437 4.640 0.000 0.000 0.233 66 D C 0.641 176.948 176.300 0.012 0.000 1.149 66 D CA 1.633 55.638 54.000 0.009 0.000 0.682 66 D CB -1.066 39.744 40.800 0.017 0.000 1.068 66 D HN 1.121 nan 8.370 nan 0.000 0.429 67 G N -2.017 106.782 108.800 -0.001 0.000 2.184 67 G HA2 -0.332 3.628 3.960 0.000 0.000 0.264 67 G HA3 -0.332 3.628 3.960 0.000 0.000 0.264 67 G C 0.369 175.254 174.900 -0.025 0.000 0.975 67 G CA 0.391 45.490 45.100 -0.001 0.000 0.642 67 G HN 0.591 nan 8.290 nan 0.000 0.536 68 V N 2.709 122.591 119.914 -0.054 0.000 2.435 68 V HA 0.578 4.698 4.120 0.000 0.000 0.290 68 V C 0.388 176.382 176.094 -0.167 0.000 1.030 68 V CA -0.989 61.214 62.300 -0.162 0.000 0.881 68 V CB 1.724 33.451 31.823 -0.160 0.000 0.983 68 V HN 0.249 nan 8.190 nan 0.000 0.445 69 I N 3.829 124.267 120.570 -0.219 0.000 2.307 69 I HA 0.310 4.480 4.170 0.000 0.000 0.289 69 I C 0.336 176.354 176.117 -0.165 0.000 1.021 69 I CA 0.089 61.297 61.300 -0.152 0.000 1.224 69 I CB 1.115 39.045 38.000 -0.117 0.000 1.376 69 I HN 0.606 nan 8.210 nan 0.000 0.470 70 T N 6.587 121.074 114.554 -0.112 0.000 2.770 70 T HA 0.598 4.948 4.350 0.000 0.000 0.283 70 T C -0.613 174.058 174.700 -0.048 0.000 0.988 70 T CA -0.346 61.704 62.100 -0.083 0.000 0.957 70 T CB 0.768 69.596 68.868 -0.067 0.000 0.930 70 T HN 0.282 nan 8.240 nan 0.000 0.443 71 V N 6.621 126.515 119.914 -0.033 0.000 2.409 71 V HA 0.448 4.568 4.120 0.000 0.000 0.291 71 V C -0.277 175.818 176.094 0.002 0.000 1.020 71 V CA -0.979 61.309 62.300 -0.021 0.000 0.848 71 V CB 1.753 33.556 31.823 -0.034 0.000 0.990 71 V HN 0.773 nan 8.190 nan 0.000 0.430 72 Q N 3.189 122.991 119.800 0.004 0.000 2.314 72 Q HA 0.363 4.703 4.340 0.000 0.000 0.257 72 Q C 0.510 176.524 176.000 0.023 0.000 0.975 72 Q CA -0.039 55.774 55.803 0.016 0.000 0.933 72 Q CB 1.625 30.371 28.738 0.014 0.000 1.195 72 Q HN 0.905 nan 8.270 nan 0.000 0.426 73 G N 0.856 109.678 108.800 0.037 0.000 2.442 73 G HA2 0.304 4.264 3.960 0.000 0.000 0.249 73 G HA3 0.304 4.264 3.960 0.000 0.000 0.249 73 G C 0.901 175.827 174.900 0.044 0.000 1.263 73 G CA -0.401 44.726 45.100 0.045 0.000 0.846 73 G HN 0.489 nan 8.290 nan 0.000 0.555 74 V N 0.304 120.245 119.914 0.046 0.000 3.565 74 V HA 0.646 4.766 4.120 0.000 0.000 0.260 74 V C 1.220 177.346 176.094 0.053 0.000 1.231 74 V CA 0.762 63.092 62.300 0.050 0.000 1.100 74 V CB -0.920 30.938 31.823 0.059 0.000 0.807 74 V HN 1.995 nan 8.190 nan 0.000 0.454 75 G N 0.164 108.996 108.800 0.055 0.000 2.434 75 G HA2 -0.149 3.811 3.960 0.000 0.000 0.671 75 G HA3 -0.149 3.811 3.960 0.000 0.000 0.671 75 G C -0.182 174.748 174.900 0.051 0.000 1.280 75 G CA 0.019 45.152 45.100 0.056 0.000 0.975 75 G HN 0.312 nan 8.290 nan 0.000 0.510 76 M N 0.200 119.830 119.600 0.050 0.000 2.175 76 M HA 0.402 4.882 4.480 0.000 0.000 0.264 76 M C 2.017 178.339 176.300 0.037 0.000 1.063 76 M CA 3.089 58.413 55.300 0.041 0.000 1.119 76 M CB -0.101 32.526 32.600 0.045 0.000 1.377 76 M HN 1.657 nan 8.290 nan 0.000 0.415 77 A N -0.902 121.944 122.820 0.042 0.000 3.041 77 A HA 0.636 4.956 4.320 0.000 0.000 0.307 77 A C 1.032 178.654 177.584 0.064 0.000 1.116 77 A CA -0.069 51.994 52.037 0.044 0.000 1.001 77 A CB -0.905 18.115 19.000 0.033 0.000 1.112 77 A HN 0.506 nan 8.150 nan 0.000 0.556 78 G N -0.612 108.232 108.800 0.072 0.000 3.277 78 G HA2 0.407 4.367 3.960 0.000 0.000 0.243 78 G HA3 0.407 4.367 3.960 0.000 0.000 0.243 78 G C 0.078 175.037 174.900 0.097 0.000 1.107 78 G CA -0.026 45.120 45.100 0.076 0.000 0.771 78 G HN 0.336 nan 8.290 nan 0.000 0.544 79 L N 1.241 122.545 121.223 0.135 0.000 2.380 79 L HA 0.424 4.764 4.340 0.000 0.000 0.273 79 L C 0.303 177.310 176.870 0.228 0.000 1.138 79 L CA 0.057 55.005 54.840 0.180 0.000 0.832 79 L CB 1.144 43.330 42.059 0.212 0.000 1.124 79 L HN -0.002 nan 8.230 nan 0.000 0.454 80 K N 1.673 122.087 120.400 0.024 0.000 2.238 80 K HA 0.766 5.086 4.320 0.000 0.000 0.239 80 K C -0.634 175.481 176.600 -0.809 0.000 0.987 80 K CA -0.969 55.158 56.287 -0.266 0.000 0.857 80 K CB 1.537 33.938 32.500 -0.166 0.000 1.154 80 K HN 0.665 nan 8.250 nan 0.000 0.439 81 A N 3.035 125.105 122.820 -1.251 0.000 2.454 81 A HA 0.253 4.573 4.320 0.000 0.000 0.260 81 A C -2.032 175.250 177.584 -0.503 0.000 1.106 81 A CA -0.914 50.365 52.037 -1.263 0.000 0.780 81 A CB -0.598 17.863 19.000 -0.899 0.000 1.044 81 A HN 0.411 nan 8.150 nan 0.000 0.498 82 P HA 0.202 nan 4.420 nan 0.000 0.276 82 P C 0.106 177.340 177.300 -0.111 0.000 1.244 82 P CA -0.209 62.796 63.100 -0.158 0.000 0.801 82 P CB 0.988 32.634 31.700 -0.090 0.000 1.006 83 Q N 0.721 120.477 119.800 -0.072 0.000 2.096 83 Q HA -0.011 4.329 4.340 0.000 0.000 0.197 83 Q C 0.252 176.235 176.000 -0.028 0.000 0.964 83 Q CA 1.510 57.283 55.803 -0.050 0.000 0.838 83 Q CB 0.098 28.813 28.738 -0.039 0.000 0.906 83 Q HN 0.545 nan 8.270 nan 0.000 0.444 84 N N -1.540 117.154 118.700 -0.010 0.000 2.890 84 N HA 0.607 5.347 4.740 0.000 0.000 0.317 84 N C -1.587 173.950 175.510 0.045 0.000 1.355 84 N CA -0.408 52.649 53.050 0.012 0.000 0.803 84 N CB 1.007 39.508 38.487 0.023 0.000 1.465 84 N HN 0.110 nan 8.380 nan 0.000 0.591 85 A N 0.595 123.464 122.820 0.081 0.000 2.477 85 A HA 0.292 4.612 4.320 0.000 0.000 0.246 85 A C -0.279 177.476 177.584 0.284 0.000 1.078 85 A CA -0.179 51.962 52.037 0.174 0.000 0.770 85 A CB -0.544 18.543 19.000 0.146 0.000 1.011 85 A HN 0.523 nan 8.150 nan 0.000 0.494 86 L N 2.834 124.159 121.223 0.170 0.000 2.418 86 L HA 0.119 4.459 4.340 0.000 0.000 0.274 86 L C 0.573 177.354 176.870 -0.148 0.000 1.135 86 L CA -0.374 54.482 54.840 0.027 0.000 0.870 86 L CB 0.120 42.153 42.059 -0.044 0.000 1.154 86 L HN 0.678 nan 8.230 nan 0.000 0.462 87 N N 3.734 122.260 118.700 -0.290 0.000 2.422 87 N HA 0.233 4.973 4.740 0.000 0.000 0.264 87 N C 0.339 175.602 175.510 -0.411 0.000 1.063 87 N CA -0.252 52.381 53.050 -0.695 0.000 0.959 87 N CB 1.209 39.414 38.487 -0.470 0.000 1.087 87 N HN 0.541 nan 8.380 nan 0.000 0.483 88 M N 1.521 120.858 119.600 -0.438 0.000 2.567 88 M HA 0.216 4.696 4.480 0.000 0.000 0.261 88 M C 1.371 177.565 176.300 -0.176 0.000 1.180 88 M CA 0.358 55.519 55.300 -0.232 0.000 1.143 88 M CB -1.153 31.337 32.600 -0.183 0.000 1.319 88 M HN 0.665 nan 8.290 nan 0.000 0.490 89 G N 2.052 110.717 108.800 -0.225 0.000 2.543 89 G HA2 -0.345 3.615 3.960 0.000 0.000 0.286 89 G HA3 -0.345 3.615 3.960 0.000 0.000 0.286 89 G C 0.630 175.487 174.900 -0.072 0.000 1.153 89 G CA 0.457 45.480 45.100 -0.128 0.000 0.968 89 G HN 0.432 nan 8.290 nan 0.000 0.544 90 N N 1.063 119.740 118.700 -0.038 0.000 2.325 90 N HA 0.101 4.841 4.740 0.000 0.000 0.182 90 N C 0.852 176.355 175.510 -0.011 0.000 1.088 90 N CA 0.956 53.996 53.050 -0.016 0.000 0.879 90 N CB 0.063 38.549 38.487 -0.001 0.000 0.983 90 N HN 0.491 nan 8.380 nan 0.000 0.471 91 S N -0.499 115.191 115.700 -0.017 0.000 2.465 91 S HA 0.245 4.715 4.470 0.000 0.000 0.280 91 S C 1.230 175.797 174.600 -0.054 0.000 1.232 91 S CA -0.365 57.824 58.200 -0.018 0.000 1.066 91 S CB 0.909 64.109 63.200 -0.001 0.000 0.929 91 S HN 0.387 nan 8.310 nan 0.000 0.494 92 G N 3.445 112.215 108.800 -0.049 0.000 2.603 92 G HA2 -0.052 3.908 3.960 0.000 0.000 0.214 92 G HA3 -0.052 3.908 3.960 0.000 0.000 0.214 92 G C 1.243 176.091 174.900 -0.086 0.000 1.140 92 G CA 0.590 45.659 45.100 -0.051 0.000 0.800 92 G HN 0.690 nan 8.290 nan 0.000 0.533 93 T N 1.219 115.679 114.554 -0.157 0.000 2.812 93 T HA -0.070 4.280 4.350 0.000 0.000 0.264 93 T C 2.834 177.382 174.700 -0.253 0.000 1.042 93 T CA 1.459 63.413 62.100 -0.244 0.000 1.140 93 T CB -0.195 68.390 68.868 -0.471 0.000 0.870 93 T HN 0.237 nan 8.240 nan 0.000 0.445 94 S N 1.319 116.850 115.700 -0.282 0.000 2.356 94 S HA 0.011 4.481 4.470 0.000 0.000 0.223 94 S C 2.027 176.559 174.600 -0.112 0.000 1.032 94 S CA 0.793 58.894 58.200 -0.164 0.000 1.005 94 S CB -0.446 62.699 63.200 -0.092 0.000 0.867 94 S HN 0.406 nan 8.310 nan 0.000 0.449 95 I N 1.061 121.570 120.570 -0.102 0.000 2.493 95 I HA -0.136 4.034 4.170 0.000 0.000 0.254 95 I C 2.371 178.449 176.117 -0.066 0.000 1.160 95 I CA 1.130 62.380 61.300 -0.083 0.000 1.445 95 I CB 0.056 38.014 38.000 -0.070 0.000 1.086 95 I HN 0.131 nan 8.210 nan 0.000 0.433 96 R N -0.362 120.102 120.500 -0.060 0.000 2.090 96 R HA 0.081 4.421 4.340 0.000 0.000 0.219 96 R C 2.172 178.461 176.300 -0.019 0.000 1.100 96 R CA 0.802 56.881 56.100 -0.035 0.000 0.991 96 R CB -0.105 30.181 30.300 -0.023 0.000 0.893 96 R HN 0.326 nan 8.270 nan 0.000 0.443 97 L N 0.560 121.771 121.223 -0.020 0.000 2.044 97 L HA -0.105 4.235 4.340 0.000 0.000 0.205 97 L C 2.358 179.203 176.870 -0.041 0.000 1.075 97 L CA 1.426 56.282 54.840 0.027 0.000 0.747 97 L CB -0.424 41.657 42.059 0.036 0.000 0.903 97 L HN 0.172 nan 8.230 nan 0.000 0.435 98 I N -0.513 120.000 120.570 -0.096 0.000 2.454 98 I HA -0.234 3.936 4.170 0.000 0.000 0.254 98 I C 2.581 178.618 176.117 -0.135 0.000 1.156 98 I CA 0.712 61.917 61.300 -0.160 0.000 1.433 98 I CB -0.142 37.724 38.000 -0.223 0.000 1.082 98 I HN 0.148 nan 8.210 nan 0.000 0.432 99 S N 0.567 116.213 115.700 -0.091 0.000 2.383 99 S HA -0.147 4.323 4.470 0.000 0.000 0.229 99 S C 2.069 176.631 174.600 -0.064 0.000 1.030 99 S CA 1.514 59.669 58.200 -0.075 0.000 1.002 99 S CB -0.522 62.644 63.200 -0.056 0.000 0.829 99 S HN 0.666 nan 8.310 nan 0.000 0.467 100 G N 0.336 109.117 108.800 -0.031 0.000 2.551 100 G HA2 -0.003 3.957 3.960 0.000 0.000 0.216 100 G HA3 -0.003 3.957 3.960 0.000 0.000 0.216 100 G C 1.314 176.214 174.900 0.001 0.000 1.137 100 G CA 0.357 45.459 45.100 0.003 0.000 0.798 100 G HN 0.425 nan 8.290 nan 0.000 0.536 101 V N 0.783 120.662 119.914 -0.058 0.000 2.453 101 V HA 0.048 4.168 4.120 0.000 0.000 0.247 101 V C 2.347 178.378 176.094 -0.105 0.000 1.048 101 V CA 0.962 63.198 62.300 -0.107 0.000 1.049 101 V CB -0.202 31.499 31.823 -0.203 0.000 0.672 101 V HN 0.292 nan 8.190 nan 0.000 0.457 102 L N 0.254 121.398 121.223 -0.132 0.000 2.645 102 L HA 0.225 4.565 4.340 0.000 0.000 0.234 102 L C 2.238 179.001 176.870 -0.179 0.000 1.165 102 L CA 0.374 55.113 54.840 -0.170 0.000 0.944 102 L CB -0.402 41.556 42.059 -0.170 0.000 1.149 102 L HN 0.286 nan 8.230 nan 0.000 0.446 103 A N 0.102 122.849 122.820 -0.122 0.000 2.015 103 A HA -0.025 4.295 4.320 0.000 0.000 0.219 103 A C 2.016 179.528 177.584 -0.119 0.000 1.163 103 A CA 1.456 53.429 52.037 -0.107 0.000 0.646 103 A CB -0.420 18.540 19.000 -0.067 0.000 0.806 103 A HN 0.418 nan 8.150 nan 0.000 0.448 104 G N -1.072 107.655 108.800 -0.121 0.000 3.434 104 G HA2 0.468 4.428 3.960 0.000 0.000 0.258 104 G HA3 0.468 4.428 3.960 0.000 0.000 0.258 104 G C 0.342 175.136 174.900 -0.177 0.000 1.128 104 G CA 0.544 45.576 45.100 -0.114 0.000 0.792 104 G HN 0.680 nan 8.290 nan 0.000 0.539 105 A N 0.190 122.822 122.820 -0.313 0.000 2.331 105 A HA 0.488 4.808 4.320 0.000 0.000 0.283 105 A C 0.019 177.238 177.584 -0.607 0.000 1.142 105 A CA -0.407 51.266 52.037 -0.606 0.000 0.812 105 A CB 0.724 19.076 19.000 -1.080 0.000 1.074 105 A HN 0.044 nan 8.150 nan 0.000 0.497 106 D N 1.889 122.021 120.400 -0.447 0.000 2.881 106 D HA 0.393 5.033 4.640 0.000 0.000 0.240 106 D C -0.841 175.448 176.300 -0.018 0.000 1.249 106 D CA 0.417 54.320 54.000 -0.162 0.000 0.839 106 D CB -0.746 40.054 40.800 -0.001 0.000 1.042 106 D HN 0.380 nan 8.370 nan 0.000 0.475 107 F N -2.041 117.896 119.950 -0.022 0.000 2.713 107 F HA 0.489 5.016 4.527 0.000 0.000 0.311 107 F C -0.461 175.323 175.800 -0.027 0.000 1.141 107 F CA -1.417 56.569 58.000 -0.023 0.000 0.939 107 F CB 0.910 39.895 39.000 -0.024 0.000 1.325 107 F HN -0.318 nan 8.300 nan 0.000 0.453 108 E N 1.535 121.875 120.200 0.232 0.000 2.216 108 E HA 0.623 4.973 4.350 0.000 0.000 0.279 108 E C -1.223 175.482 176.600 0.175 0.000 0.997 108 E CA -0.881 55.594 56.400 0.126 0.000 0.817 108 E CB 1.918 31.660 29.700 0.070 0.000 1.096 108 E HN 0.711 nan 8.360 nan 0.000 0.393 109 V N 0.515 120.497 119.914 0.114 0.000 3.040 109 V HA 0.600 4.720 4.120 0.000 0.000 0.312 109 V C -0.648 175.479 176.094 0.055 0.000 1.115 109 V CA -0.922 61.438 62.300 0.101 0.000 0.998 109 V CB 1.918 33.811 31.823 0.116 0.000 1.042 109 V HN 0.714 nan 8.190 nan 0.000 0.433 110 E N 2.177 122.413 120.200 0.060 0.000 2.199 110 E HA 0.634 4.984 4.350 0.000 0.000 0.265 110 E C -1.534 175.133 176.600 0.112 0.000 0.882 110 E CA -0.809 55.634 56.400 0.070 0.000 0.759 110 E CB 2.021 31.756 29.700 0.060 0.000 1.148 110 E HN 0.812 nan 8.360 nan 0.000 0.412 111 M N 4.872 124.535 119.600 0.105 0.000 2.253 111 M HA 0.414 4.894 4.480 0.000 0.000 0.314 111 M C -1.000 175.404 176.300 0.173 0.000 1.019 111 M CA -0.931 54.426 55.300 0.094 0.000 0.932 111 M CB 1.121 33.723 32.600 0.004 0.000 1.606 111 M HN 0.375 nan 8.290 nan 0.000 0.430 112 F N 0.614 120.550 119.950 -0.023 0.000 2.599 112 F HA 1.027 5.554 4.527 0.000 0.000 0.311 112 F C -0.424 175.368 175.800 -0.014 0.000 1.076 112 F CA -0.777 57.214 58.000 -0.017 0.000 0.937 112 F CB 1.199 40.191 39.000 -0.014 0.000 1.282 112 F HN 0.542 nan 8.300 nan 0.000 0.460 113 G N 0.697 109.476 108.800 -0.035 0.000 3.251 113 G HA2 0.512 4.472 3.960 0.000 0.000 0.248 113 G HA3 0.512 4.472 3.960 0.000 0.000 0.248 113 G C -1.409 173.506 174.900 0.026 0.000 1.320 113 G CA -0.421 44.606 45.100 -0.121 0.000 0.982 113 G HN 0.855 nan 8.290 nan 0.000 0.575 114 D N -1.037 119.366 120.400 0.006 0.000 2.430 114 D HA 0.151 4.791 4.640 0.000 0.000 0.285 114 D C 0.760 177.090 176.300 0.049 0.000 1.210 114 D CA -0.131 53.895 54.000 0.043 0.000 1.080 114 D CB 0.108 40.919 40.800 0.018 0.000 1.134 114 D HN 0.322 nan 8.370 nan 0.000 0.562 115 D N -0.677 119.747 120.400 0.040 0.000 2.149 115 D HA -0.138 4.502 4.640 0.000 0.000 0.201 115 D C 1.865 178.182 176.300 0.027 0.000 0.972 115 D CA 1.645 55.666 54.000 0.035 0.000 0.835 115 D CB -0.275 40.542 40.800 0.029 0.000 0.966 115 D HN 0.426 nan 8.370 nan 0.000 0.476 116 S N 0.584 116.297 115.700 0.022 0.000 2.425 116 S HA -0.052 4.418 4.470 0.000 0.000 0.225 116 S C 2.025 176.634 174.600 0.016 0.000 1.024 116 S CA -0.040 58.171 58.200 0.019 0.000 0.951 116 S CB -0.321 62.889 63.200 0.018 0.000 0.796 116 S HN 0.096 nan 8.310 nan 0.000 0.498 117 L N 1.884 123.114 121.223 0.012 0.000 2.240 117 L HA 0.235 4.575 4.340 0.000 0.000 0.211 117 L C 2.313 179.191 176.870 0.014 0.000 1.106 117 L CA 1.149 55.993 54.840 0.006 0.000 0.793 117 L CB -0.586 41.467 42.059 -0.009 0.000 0.927 117 L HN 0.259 nan 8.230 nan 0.000 0.446 118 S N -0.103 115.612 115.700 0.025 0.000 2.447 118 S HA -0.126 4.344 4.470 0.000 0.000 0.233 118 S C 1.689 176.303 174.600 0.023 0.000 1.006 118 S CA 1.209 59.428 58.200 0.032 0.000 0.957 118 S CB -0.236 62.991 63.200 0.044 0.000 0.773 118 S HN 0.572 nan 8.310 nan 0.000 0.507 119 K N 0.827 121.239 120.400 0.019 0.000 2.404 119 K HA 0.146 4.466 4.320 0.000 0.000 0.194 119 K C 0.385 176.993 176.600 0.014 0.000 1.023 119 K CA -0.033 56.264 56.287 0.016 0.000 1.094 119 K CB 0.241 32.751 32.500 0.016 0.000 0.841 119 K HN 0.085 nan 8.250 nan 0.000 0.523 120 R N 2.923 123.430 120.500 0.012 0.000 2.308 120 R HA 0.248 4.588 4.340 0.000 0.000 0.305 120 R C -2.366 173.939 176.300 0.008 0.000 1.053 120 R CA -1.970 54.136 56.100 0.010 0.000 0.957 120 R CB 1.064 31.368 30.300 0.008 0.000 1.022 120 R HN 0.139 nan 8.270 nan 0.000 0.461 121 P HA 0.066 nan 4.420 nan 0.000 0.275 121 P C -0.127 177.175 177.300 0.004 0.000 1.228 121 P CA -0.020 63.084 63.100 0.007 0.000 0.786 121 P CB 0.919 32.625 31.700 0.009 0.000 0.927 122 M N 1.047 120.647 119.600 0.001 0.000 2.347 122 M HA 0.029 4.509 4.480 0.000 0.000 0.324 122 M C 0.850 177.146 176.300 -0.007 0.000 1.028 122 M CA 0.188 55.485 55.300 -0.005 0.000 0.988 122 M CB -0.303 32.292 32.600 -0.009 0.000 1.528 122 M HN 0.333 nan 8.290 nan 0.000 0.550 123 D N 0.427 120.827 120.400 -0.001 0.000 2.310 123 D HA -0.161 4.479 4.640 0.000 0.000 0.212 123 D C 1.617 177.919 176.300 0.003 0.000 0.965 123 D CA 0.928 54.928 54.000 -0.001 0.000 0.879 123 D CB -0.229 40.575 40.800 0.006 0.000 0.921 123 D HN 0.247 nan 8.370 nan 0.000 0.510 124 R N -0.277 120.229 120.500 0.009 0.000 2.189 124 R HA 0.102 4.442 4.340 0.000 0.000 0.218 124 R C 2.096 178.396 176.300 -0.001 0.000 1.074 124 R CA 0.331 56.445 56.100 0.023 0.000 0.991 124 R CB 0.040 30.359 30.300 0.031 0.000 0.883 124 R HN 0.132 nan 8.270 nan 0.000 0.457 125 V N -0.115 119.785 119.914 -0.023 0.000 3.263 125 V HA -0.066 4.054 4.120 0.000 0.000 0.248 125 V C 1.730 177.775 176.094 -0.080 0.000 1.145 125 V CA 1.592 63.862 62.300 -0.050 0.000 1.107 125 V CB 0.506 32.310 31.823 -0.031 0.000 0.797 125 V HN 0.508 nan 8.190 nan 0.000 0.467 126 T N -1.869 112.647 114.554 -0.063 0.000 2.942 126 T HA -0.091 4.259 4.350 0.000 0.000 0.265 126 T C 1.880 176.526 174.700 -0.089 0.000 1.062 126 T CA 1.466 63.526 62.100 -0.067 0.000 1.139 126 T CB -0.279 68.564 68.868 -0.041 0.000 0.883 126 T HN 0.342 nan 8.240 nan 0.000 0.468 127 L N 2.319 123.487 121.223 -0.092 0.000 1.989 127 L HA 0.020 4.360 4.340 0.000 0.000 0.211 127 L C -0.329 176.409 176.870 -0.220 0.000 1.071 127 L CA 1.618 56.397 54.840 -0.102 0.000 0.749 127 L CB -0.737 41.302 42.059 -0.034 0.000 0.890 127 L HN 0.198 nan 8.230 nan 0.000 0.431 128 P HA -0.142 nan 4.420 nan 0.000 0.222 128 P C 1.938 179.049 177.300 -0.314 0.000 1.153 128 P CA 1.362 64.067 63.100 -0.658 0.000 0.798 128 P CB 0.057 31.098 31.700 -1.099 0.000 0.796 129 L N -0.502 120.594 121.223 -0.213 0.000 2.217 129 L HA -0.027 4.313 4.340 0.000 0.000 0.211 129 L C 2.585 179.396 176.870 -0.098 0.000 1.107 129 L CA 1.246 56.008 54.840 -0.131 0.000 0.783 129 L CB -0.518 41.480 42.059 -0.102 0.000 0.919 129 L HN -0.089 nan 8.230 nan 0.000 0.442 130 K N -0.113 120.230 120.400 -0.095 0.000 2.217 130 K HA -0.133 4.187 4.320 0.000 0.000 0.202 130 K C 1.911 178.480 176.600 -0.052 0.000 1.051 130 K CA 0.781 57.030 56.287 -0.064 0.000 0.952 130 K CB 0.111 32.580 32.500 -0.051 0.000 0.736 130 K HN 0.161 nan 8.250 nan 0.000 0.453 131 K N 0.129 120.490 120.400 -0.065 0.000 2.439 131 K HA 0.036 4.356 4.320 0.000 0.000 0.197 131 K C 1.640 178.227 176.600 -0.022 0.000 1.041 131 K CA 0.687 56.954 56.287 -0.033 0.000 0.970 131 K CB 0.191 32.675 32.500 -0.027 0.000 0.773 131 K HN 0.142 nan 8.250 nan 0.000 0.479 132 M N -1.717 117.859 119.600 -0.041 0.000 2.501 132 M HA 0.086 4.566 4.480 0.000 0.000 0.261 132 M C 0.928 177.210 176.300 -0.028 0.000 1.129 132 M CA 0.772 56.054 55.300 -0.031 0.000 1.126 132 M CB 1.089 33.662 32.600 -0.046 0.000 1.359 132 M HN 0.296 nan 8.290 nan 0.000 0.471 133 G N 0.584 109.364 108.800 -0.034 0.000 2.164 133 G HA2 -0.118 3.842 3.960 0.000 0.000 0.154 133 G HA3 -0.118 3.842 3.960 0.000 0.000 0.154 133 G C -0.206 174.668 174.900 -0.043 0.000 1.014 133 G CA -0.620 44.460 45.100 -0.033 0.000 0.683 133 G HN 0.213 nan 8.290 nan 0.000 0.500 134 V N 1.526 121.409 119.914 -0.052 0.000 2.465 134 V HA 0.599 4.719 4.120 0.000 0.000 0.279 134 V C 0.671 176.734 176.094 -0.052 0.000 1.045 134 V CA -0.223 62.041 62.300 -0.061 0.000 0.938 134 V CB 1.686 33.467 31.823 -0.071 0.000 0.986 134 V HN 0.281 nan 8.190 nan 0.000 0.467 135 S N 6.129 121.800 115.700 -0.049 0.000 2.473 135 S HA 0.604 5.074 4.470 0.000 0.000 0.312 135 S C -0.317 174.261 174.600 -0.037 0.000 1.087 135 S CA -0.268 57.910 58.200 -0.038 0.000 1.077 135 S CB -0.394 62.787 63.200 -0.031 0.000 1.065 135 S HN 0.543 nan 8.310 nan 0.000 0.510 136 I N 1.935 122.484 120.570 -0.035 0.000 2.465 136 I HA 0.668 4.838 4.170 0.000 0.000 0.291 136 I C -0.088 176.015 176.117 -0.023 0.000 1.014 136 I CA -0.618 60.663 61.300 -0.031 0.000 1.093 136 I CB 2.116 40.093 38.000 -0.039 0.000 1.267 136 I HN 0.451 nan 8.210 nan 0.000 0.431 137 S N 2.547 118.237 115.700 -0.016 0.000 2.543 137 S HA 0.931 5.401 4.470 0.000 0.000 0.271 137 S C -0.527 174.070 174.600 -0.005 0.000 1.148 137 S CA -0.549 57.645 58.200 -0.010 0.000 0.914 137 S CB 1.562 64.757 63.200 -0.009 0.000 1.096 137 S HN 1.013 nan 8.310 nan 0.000 0.471 138 G N 0.814 109.612 108.800 -0.002 0.000 3.217 138 G HA2 0.633 4.593 3.960 0.000 0.000 0.213 138 G HA3 0.633 4.593 3.960 0.000 0.000 0.213 138 G C -1.282 173.620 174.900 0.003 0.000 1.294 138 G CA -0.809 44.293 45.100 0.003 0.000 0.987 138 G HN 0.681 nan 8.290 nan 0.000 0.584 139 Q N 0.489 120.292 119.800 0.006 0.000 2.259 139 Q HA 0.497 4.837 4.340 0.000 0.000 0.246 139 Q C 0.666 176.669 176.000 0.005 0.000 0.920 139 Q CA 0.858 56.664 55.803 0.005 0.000 0.895 139 Q CB 1.139 29.881 28.738 0.007 0.000 1.220 139 Q HN 1.154 nan 8.270 nan 0.000 0.439 140 T N -0.877 113.679 114.554 0.004 0.000 0.541 140 T HA -0.269 4.081 4.350 0.000 0.000 0.774 140 T C 0.542 175.244 174.700 0.003 0.000 0.992 140 T CA 0.909 63.012 62.100 0.004 0.000 4.077 140 T CB -0.508 68.363 68.868 0.005 0.000 2.303 140 T HN 0.732 nan 8.240 nan 0.000 0.398 141 E N 0.530 120.733 120.200 0.004 0.000 2.208 141 E HA 0.069 4.419 4.350 0.000 0.000 0.193 141 E C 2.286 178.889 176.600 0.004 0.000 0.988 141 E CA 0.873 57.276 56.400 0.004 0.000 0.828 141 E CB -0.076 29.627 29.700 0.005 0.000 0.763 141 E HN 0.461 nan 8.360 nan 0.000 0.478 142 R N 1.098 121.601 120.500 0.005 0.000 2.320 142 R HA 0.031 4.371 4.340 0.000 0.000 0.211 142 R C -0.518 175.785 176.300 0.004 0.000 0.931 142 R CA 0.162 56.265 56.100 0.006 0.000 1.071 142 R CB -0.253 30.052 30.300 0.008 0.000 1.025 142 R HN 0.112 nan 8.270 nan 0.000 0.495 143 D N 1.240 121.642 120.400 0.003 0.000 3.508 143 D HA -0.181 4.459 4.640 0.000 0.000 0.232 143 D C -0.927 175.375 176.300 0.004 0.000 1.131 143 D CA 0.767 54.767 54.000 0.001 0.000 1.040 143 D CB -0.538 40.260 40.800 -0.004 0.000 0.879 143 D HN 0.029 nan 8.370 nan 0.000 0.407 144 L N 2.358 123.585 121.223 0.007 0.000 2.322 144 L HA 0.428 4.768 4.340 0.000 0.000 0.279 144 L C -1.868 175.013 176.870 0.017 0.000 1.036 144 L CA -1.536 53.311 54.840 0.012 0.000 0.807 144 L CB 1.071 43.138 42.059 0.013 0.000 1.226 144 L HN -0.044 nan 8.230 nan 0.000 0.433 145 P HA 0.061 nan 4.420 nan 0.000 0.266 145 P C -2.500 174.830 177.300 0.051 0.000 1.193 145 P CA -0.624 62.501 63.100 0.041 0.000 0.770 145 P CB -0.247 31.480 31.700 0.044 0.000 0.836 146 P HA 0.192 nan 4.420 nan 0.000 0.276 146 P C -0.993 176.337 177.300 0.051 0.000 1.244 146 P CA 0.030 63.183 63.100 0.088 0.000 0.801 146 P CB 0.485 32.243 31.700 0.098 0.000 1.006 147 L N 1.448 122.702 121.223 0.051 0.000 2.334 147 L HA 0.567 4.907 4.340 0.000 0.000 0.270 147 L C 0.768 177.653 176.870 0.023 0.000 1.018 147 L CA -0.543 54.312 54.840 0.025 0.000 0.811 147 L CB 0.566 42.631 42.059 0.010 0.000 1.271 147 L HN 0.503 nan 8.230 nan 0.000 0.443 148 R N 2.058 122.563 120.500 0.008 0.000 2.483 148 R HA 0.608 4.948 4.340 0.000 0.000 0.303 148 R C -1.936 174.360 176.300 -0.007 0.000 0.987 148 R CA -0.520 55.583 56.100 0.006 0.000 0.881 148 R CB 1.467 31.769 30.300 0.004 0.000 1.177 148 R HN 0.637 nan 8.270 nan 0.000 0.451 149 L N 3.699 124.916 121.223 -0.010 0.000 2.346 149 L HA 0.577 4.917 4.340 0.000 0.000 0.276 149 L C -1.265 175.582 176.870 -0.039 0.000 1.006 149 L CA -0.553 54.268 54.840 -0.032 0.000 0.817 149 L CB 1.519 43.550 42.059 -0.047 0.000 1.272 149 L HN 0.627 nan 8.230 nan 0.000 0.421 150 K N 3.304 123.670 120.400 -0.057 0.000 2.637 150 K HA 0.618 4.938 4.320 0.000 0.000 0.248 150 K C -0.535 176.003 176.600 -0.102 0.000 0.971 150 K CA -0.361 55.882 56.287 -0.074 0.000 0.858 150 K CB 1.549 34.024 32.500 -0.041 0.000 1.170 150 K HN 0.669 nan 8.250 nan 0.000 0.443 151 G N 1.217 109.919 108.800 -0.163 0.000 2.557 151 G HA2 0.526 4.486 3.960 0.000 0.000 0.292 151 G HA3 0.526 4.486 3.960 0.000 0.000 0.292 151 G C -0.788 174.030 174.900 -0.137 0.000 1.237 151 G CA -0.535 44.469 45.100 -0.161 0.000 0.978 151 G HN 0.620 nan 8.290 nan 0.000 0.498 152 T N -2.443 112.044 114.554 -0.110 0.000 2.900 152 T HA 0.415 4.765 4.350 0.000 0.000 0.295 152 T C 0.850 175.507 174.700 -0.072 0.000 1.044 152 T CA -0.828 61.225 62.100 -0.079 0.000 0.995 152 T CB 2.223 71.060 68.868 -0.053 0.000 1.072 152 T HN 0.622 nan 8.240 nan 0.000 0.473 153 K N 1.400 121.768 120.400 -0.054 0.000 2.365 153 K HA -0.023 4.297 4.320 0.000 0.000 0.199 153 K C 0.130 176.716 176.600 -0.024 0.000 1.045 153 K CA 0.518 56.783 56.287 -0.037 0.000 0.962 153 K CB -0.147 32.340 32.500 -0.022 0.000 0.759 153 K HN 0.485 nan 8.250 nan 0.000 0.469 154 N N 2.153 120.839 118.700 -0.023 0.000 2.994 154 N HA 0.128 4.868 4.740 0.000 0.000 0.306 154 N C -0.461 175.039 175.510 -0.016 0.000 1.348 154 N CA -0.092 52.950 53.050 -0.014 0.000 1.109 154 N CB 0.454 38.935 38.487 -0.010 0.000 1.415 154 N HN 0.184 nan 8.380 nan 0.000 0.529 155 L N 1.124 122.335 121.223 -0.020 0.000 2.499 155 L HA 0.084 4.424 4.340 0.000 0.000 0.273 155 L C 1.014 177.879 176.870 -0.009 0.000 1.195 155 L CA 0.271 55.098 54.840 -0.021 0.000 0.882 155 L CB 0.642 42.685 42.059 -0.027 0.000 1.133 155 L HN 0.100 nan 8.230 nan 0.000 0.483 156 R N 5.690 126.186 120.500 -0.006 0.000 2.297 156 R HA 0.359 4.699 4.340 0.000 0.000 0.308 156 R C -2.330 173.976 176.300 0.011 0.000 1.029 156 R CA -1.677 54.429 56.100 0.010 0.000 0.929 156 R CB 1.240 31.550 30.300 0.016 0.000 1.046 156 R HN 0.318 nan 8.270 nan 0.000 0.461 157 P HA -0.046 nan 4.420 nan 0.000 0.267 157 P C -0.770 176.536 177.300 0.009 0.000 1.200 157 P CA 0.017 63.118 63.100 0.002 0.000 0.772 157 P CB 0.466 32.178 31.700 0.020 0.000 0.855 158 I N 2.824 123.351 120.570 -0.071 0.000 2.354 158 I HA 0.274 4.444 4.170 0.000 0.000 0.292 158 I C -0.688 175.335 176.117 -0.157 0.000 0.989 158 I CA -0.518 60.758 61.300 -0.039 0.000 1.188 158 I CB 0.644 38.622 38.000 -0.037 0.000 1.342 158 I HN 0.293 nan 8.210 nan 0.000 0.457 159 H N 7.179 126.293 119.070 0.074 0.000 2.725 159 H HA 0.415 4.971 4.556 0.000 0.000 0.283 159 H C -1.632 173.786 175.328 0.149 0.000 1.110 159 H CA -0.197 55.899 56.048 0.080 0.000 1.289 159 H CB 0.602 30.392 29.762 0.046 0.000 1.400 159 H HN 0.570 nan 8.280 nan 0.000 0.493 160 Y N 0.951 121.276 120.300 0.042 0.000 2.492 160 Y HA 0.341 4.891 4.550 0.000 0.000 0.346 160 Y C -0.803 175.098 175.900 0.002 0.000 0.997 160 Y CA -0.871 57.242 58.100 0.021 0.000 1.025 160 Y CB 1.704 40.165 38.460 0.002 0.000 1.263 160 Y HN 0.470 nan 8.280 nan 0.000 0.454 161 E N 5.253 125.096 120.200 -0.596 0.000 2.151 161 E HA 0.346 4.696 4.350 0.000 0.000 0.275 161 E C -1.153 175.072 176.600 -0.624 0.000 0.936 161 E CA -0.713 55.421 56.400 -0.445 0.000 0.777 161 E CB 1.279 30.796 29.700 -0.305 0.000 1.108 161 E HN 0.540 nan 8.360 nan 0.000 0.401 162 L N 5.973 127.050 121.223 -0.243 0.000 2.418 162 L HA 0.105 4.445 4.340 0.000 0.000 0.274 162 L C -1.303 175.506 176.870 -0.102 0.000 1.135 162 L CA -1.044 53.745 54.840 -0.085 0.000 0.870 162 L CB 0.443 42.507 42.059 0.009 0.000 1.154 162 L HN 0.462 nan 8.230 nan 0.000 0.462 163 P HA 0.051 nan 4.420 nan 0.000 0.231 163 P C 0.204 177.497 177.300 -0.011 0.000 1.168 163 P CA 0.682 63.757 63.100 -0.043 0.000 0.779 163 P CB 0.920 32.613 31.700 -0.011 0.000 0.844 164 I N -0.751 119.825 120.570 0.010 0.000 2.689 164 I HA 0.562 4.732 4.170 0.000 0.000 0.299 164 I C -0.725 175.398 176.117 0.011 0.000 1.059 164 I CA -1.570 59.738 61.300 0.013 0.000 1.055 164 I CB 2.370 40.386 38.000 0.026 0.000 1.243 164 I HN -0.257 nan 8.210 nan 0.000 0.425 165 A N 5.112 127.936 122.820 0.006 0.000 2.797 165 A HA 0.477 4.797 4.320 0.000 0.000 0.296 165 A C -0.188 177.408 177.584 0.020 0.000 1.580 165 A CA 0.188 52.230 52.037 0.007 0.000 1.277 165 A CB -0.493 18.512 19.000 0.007 0.000 1.101 165 A HN 0.527 nan 8.150 nan 0.000 0.562 166 S N 1.249 116.964 115.700 0.024 0.000 2.594 166 S HA 0.572 5.042 4.470 0.000 0.000 0.296 166 S C 0.842 175.464 174.600 0.036 0.000 1.124 166 S CA 0.093 58.312 58.200 0.033 0.000 1.011 166 S CB 1.409 64.629 63.200 0.034 0.000 1.016 166 S HN 1.102 nan 8.310 nan 0.000 0.485 167 A N 3.855 126.702 122.820 0.046 0.000 2.016 167 A HA 0.058 4.378 4.320 0.000 0.000 0.217 167 A C 1.813 179.431 177.584 0.058 0.000 1.162 167 A CA 0.842 52.913 52.037 0.056 0.000 0.662 167 A CB -0.368 18.680 19.000 0.080 0.000 0.812 167 A HN 0.855 nan 8.150 nan 0.000 0.450 168 Q N -0.491 119.339 119.800 0.050 0.000 2.083 168 Q HA -0.075 4.265 4.340 0.000 0.000 0.198 168 Q C 2.035 178.059 176.000 0.040 0.000 0.969 168 Q CA 1.562 57.392 55.803 0.044 0.000 0.838 168 Q CB -0.191 28.561 28.738 0.024 0.000 0.900 168 Q HN 0.483 nan 8.270 nan 0.000 0.436 169 V N 1.294 121.228 119.914 0.033 0.000 2.358 169 V HA -0.245 3.875 4.120 0.000 0.000 0.246 169 V C 2.230 178.341 176.094 0.029 0.000 1.047 169 V CA 1.770 64.087 62.300 0.029 0.000 1.035 169 V CB -0.512 31.336 31.823 0.041 0.000 0.658 169 V HN 0.315 nan 8.190 nan 0.000 0.452 170 K N 0.312 120.731 120.400 0.032 0.000 2.057 170 K HA -0.164 4.156 4.320 0.000 0.000 0.207 170 K C 2.286 178.878 176.600 -0.013 0.000 1.049 170 K CA 1.872 58.169 56.287 0.016 0.000 0.931 170 K CB -0.159 32.349 32.500 0.013 0.000 0.714 170 K HN 0.452 nan 8.250 nan 0.000 0.440 171 S N 0.614 116.314 115.700 -0.000 0.000 2.383 171 S HA -0.068 4.402 4.470 0.000 0.000 0.227 171 S C 2.010 176.607 174.600 -0.005 0.000 1.026 171 S CA 0.976 59.152 58.200 -0.041 0.000 0.981 171 S CB -0.135 63.103 63.200 0.062 0.000 0.818 171 S HN 0.513 nan 8.310 nan 0.000 0.472 172 A N 1.545 124.414 122.820 0.081 0.000 1.933 172 A HA 0.021 4.341 4.320 0.000 0.000 0.218 172 A C 2.028 179.650 177.584 0.063 0.000 1.175 172 A CA 1.091 53.202 52.037 0.123 0.000 0.628 172 A CB -0.647 18.386 19.000 0.055 0.000 0.814 172 A HN 0.467 nan 8.150 nan 0.000 0.444 173 L N -1.433 119.789 121.223 -0.002 0.000 2.313 173 L HA -0.044 4.296 4.340 0.000 0.000 0.214 173 L C 2.694 179.534 176.870 -0.050 0.000 1.119 173 L CA 0.679 55.501 54.840 -0.030 0.000 0.809 173 L CB -0.368 41.670 42.059 -0.036 0.000 0.933 173 L HN 0.412 nan 8.230 nan 0.000 0.449 174 M N -1.169 118.367 119.600 -0.108 0.000 2.200 174 M HA -0.126 4.354 4.480 0.000 0.000 0.265 174 M C 2.072 178.247 176.300 -0.209 0.000 1.066 174 M CA 1.853 57.039 55.300 -0.190 0.000 1.127 174 M CB -0.114 32.309 32.600 -0.296 0.000 1.379 174 M HN 0.141 nan 8.290 nan 0.000 0.420 175 F N -0.287 119.619 119.950 -0.072 0.000 2.259 175 F HA -0.088 4.439 4.527 -0.000 0.000 0.298 175 F C 2.493 178.241 175.800 -0.086 0.000 1.088 175 F CA 0.805 58.735 58.000 -0.116 0.000 1.358 175 F CB -0.316 38.596 39.000 -0.147 0.000 1.040 175 F HN 0.135 nan 8.300 nan 0.000 0.505 176 A N -0.124 122.753 122.820 0.095 0.000 1.970 176 A HA 0.071 4.391 4.320 0.000 0.000 0.216 176 A C 2.266 179.851 177.584 0.002 0.000 1.170 176 A CA 1.218 53.271 52.037 0.027 0.000 0.645 176 A CB -0.908 18.090 19.000 -0.004 0.000 0.816 176 A HN 0.268 nan 8.150 nan 0.000 0.447 177 A N -0.842 121.971 122.820 -0.012 0.000 2.066 177 A HA 0.125 4.445 4.320 0.000 0.000 0.218 177 A C 1.791 179.373 177.584 -0.003 0.000 1.157 177 A CA 1.108 53.132 52.037 -0.022 0.000 0.670 177 A CB -0.338 18.636 19.000 -0.044 0.000 0.804 177 A HN 0.357 nan 8.150 nan 0.000 0.453 178 L N -0.490 120.741 121.223 0.013 0.000 2.376 178 L HA -0.068 4.272 4.340 0.000 0.000 0.219 178 L C 2.304 179.195 176.870 0.036 0.000 1.133 178 L CA 1.632 56.493 54.840 0.035 0.000 0.816 178 L CB -0.740 41.355 42.059 0.058 0.000 0.933 178 L HN 0.498 nan 8.230 nan 0.000 0.449 179 Q N -1.402 118.412 119.800 0.024 0.000 2.390 179 Q HA 0.283 4.623 4.340 0.000 0.000 0.216 179 Q C 0.881 176.885 176.000 0.007 0.000 0.916 179 Q CA 0.372 56.184 55.803 0.014 0.000 0.911 179 Q CB 0.177 28.915 28.738 0.001 0.000 1.035 179 Q HN 0.390 nan 8.270 nan 0.000 0.541 180 A N 1.594 124.415 122.820 0.001 0.000 2.450 180 A HA 0.162 4.482 4.320 0.000 0.000 0.255 180 A C -0.594 176.995 177.584 0.008 0.000 1.096 180 A CA -0.115 51.921 52.037 -0.000 0.000 0.778 180 A CB 0.172 19.168 19.000 -0.007 0.000 1.031 180 A HN 0.051 nan 8.150 nan 0.000 0.494 181 K N 1.988 122.394 120.400 0.010 0.000 2.278 181 K HA 0.507 4.827 4.320 0.000 0.000 0.289 181 K C 0.643 177.254 176.600 0.019 0.000 1.080 181 K CA 1.043 57.340 56.287 0.016 0.000 0.934 181 K CB 0.416 32.925 32.500 0.015 0.000 1.093 181 K HN 1.215 nan 8.250 nan 0.000 0.459 182 G N 1.600 110.412 108.800 0.021 0.000 2.320 182 G HA2 -0.088 3.872 3.960 0.000 0.000 0.274 182 G HA3 -0.088 3.872 3.960 0.000 0.000 0.274 182 G C -1.635 173.276 174.900 0.019 0.000 1.324 182 G CA -0.975 44.141 45.100 0.026 0.000 0.957 182 G HN 0.460 nan 8.290 nan 0.000 0.481 183 E N -0.028 120.188 120.200 0.027 0.000 2.151 183 E HA 0.624 4.974 4.350 0.000 0.000 0.275 183 E C -0.629 175.921 176.600 -0.083 0.000 0.936 183 E CA -0.451 55.950 56.400 0.002 0.000 0.777 183 E CB 1.130 30.852 29.700 0.037 0.000 1.108 183 E HN 0.414 nan 8.360 nan 0.000 0.401 184 S N 2.435 118.052 115.700 -0.137 0.000 2.472 184 S HA 0.444 4.914 4.470 0.000 0.000 0.303 184 S C -0.820 173.627 174.600 -0.255 0.000 1.099 184 S CA -0.744 57.293 58.200 -0.272 0.000 1.077 184 S CB 1.744 64.851 63.200 -0.154 0.000 1.031 184 S HN 0.339 nan 8.310 nan 0.000 0.487 185 V N 4.129 123.812 119.914 -0.385 0.000 2.376 185 V HA 0.481 4.601 4.120 0.000 0.000 0.287 185 V C -0.806 175.238 176.094 -0.083 0.000 1.015 185 V CA -0.491 61.708 62.300 -0.168 0.000 0.834 185 V CB 0.877 32.663 31.823 -0.061 0.000 1.001 185 V HN 0.764 nan 8.190 nan 0.000 0.428 186 I N 6.258 126.803 120.570 -0.041 0.000 2.389 186 I HA 0.519 4.689 4.170 0.000 0.000 0.288 186 I C -0.524 175.583 176.117 -0.015 0.000 0.999 186 I CA -0.169 61.130 61.300 -0.002 0.000 1.129 186 I CB 1.711 39.711 38.000 -0.001 0.000 1.288 186 I HN 0.419 nan 8.210 nan 0.000 0.444 187 I N 6.035 126.592 120.570 -0.022 0.000 2.378 187 I HA 0.309 4.479 4.170 0.000 0.000 0.291 187 I C -0.044 176.027 176.117 -0.077 0.000 0.992 187 I CA -0.467 60.798 61.300 -0.058 0.000 1.154 187 I CB 1.186 39.146 38.000 -0.066 0.000 1.315 187 I HN 0.546 nan 8.210 nan 0.000 0.448 188 E N 5.302 125.439 120.200 -0.106 0.000 2.349 188 E HA 0.175 4.525 4.350 0.000 0.000 0.265 188 E C 0.507 177.020 176.600 -0.146 0.000 1.064 188 E CA -0.641 55.688 56.400 -0.118 0.000 0.886 188 E CB 1.610 31.219 29.700 -0.151 0.000 1.036 188 E HN 0.477 nan 8.360 nan 0.000 0.413 189 K N 1.145 121.478 120.400 -0.112 0.000 2.007 189 K HA -0.060 4.260 4.320 0.000 0.000 0.206 189 K C 0.142 176.666 176.600 -0.126 0.000 1.047 189 K CA 1.136 57.361 56.287 -0.104 0.000 0.937 189 K CB 0.404 32.865 32.500 -0.065 0.000 0.718 189 K HN 0.438 nan 8.250 nan 0.000 0.438 190 E N -0.642 119.488 120.200 -0.116 0.000 2.392 190 E HA 0.134 4.484 4.350 0.000 0.000 0.269 190 E C -1.246 175.276 176.600 -0.130 0.000 0.924 190 E CA -0.837 55.499 56.400 -0.107 0.000 0.784 190 E CB 0.883 30.578 29.700 -0.009 0.000 1.292 190 E HN 0.092 nan 8.360 nan 0.000 0.447 191 Y N 1.411 121.706 120.300 -0.008 0.000 2.650 191 Y HA 0.034 4.584 4.550 0.000 0.000 0.342 191 Y C 1.300 177.194 175.900 -0.011 0.000 1.110 191 Y CA 0.290 58.382 58.100 -0.012 0.000 1.438 191 Y CB 0.118 38.568 38.460 -0.016 0.000 1.181 191 Y HN 0.316 nan 8.280 nan 0.000 0.526 192 T N 0.583 115.201 114.554 0.106 0.000 2.889 192 T HA 0.522 4.872 4.350 0.000 0.000 0.278 192 T C -0.071 174.659 174.700 0.050 0.000 0.995 192 T CA -1.386 60.755 62.100 0.067 0.000 0.966 192 T CB 0.771 69.664 68.868 0.042 0.000 1.237 192 T HN 0.440 nan 8.240 nan 0.000 0.591 193 R N 2.660 123.183 120.500 0.039 0.000 2.446 193 R HA 0.142 4.482 4.340 0.000 0.000 0.314 193 R C 0.676 176.950 176.300 -0.043 0.000 1.003 193 R CA -0.161 55.931 56.100 -0.014 0.000 1.018 193 R CB -0.095 30.279 30.300 0.123 0.000 0.945 193 R HN 0.651 nan 8.270 nan 0.000 0.419 194 N N 2.672 121.280 118.700 -0.152 0.000 2.558 194 N HA -0.025 4.715 4.740 0.000 0.000 0.281 194 N C -0.120 175.328 175.510 -0.103 0.000 1.219 194 N CA -0.059 52.939 53.050 -0.087 0.000 0.942 194 N CB 0.080 38.538 38.487 -0.048 0.000 1.241 194 N HN 0.618 nan 8.380 nan 0.000 0.511 195 H N -0.337 118.764 119.070 0.051 0.000 2.428 195 H HA 0.016 4.572 4.556 0.000 0.000 0.296 195 H C 1.239 176.606 175.328 0.065 0.000 1.062 195 H CA 1.915 57.998 56.048 0.058 0.000 1.350 195 H CB 0.438 30.250 29.762 0.083 0.000 1.403 195 H HN 0.277 nan 8.280 nan 0.000 0.533 196 T N 0.256 114.921 114.554 0.186 0.000 2.857 196 T HA -0.103 4.247 4.350 0.000 0.000 0.266 196 T C 1.609 176.352 174.700 0.073 0.000 1.048 196 T CA 1.264 63.464 62.100 0.165 0.000 1.139 196 T CB -0.043 68.841 68.868 0.027 0.000 0.874 196 T HN 0.389 nan 8.240 nan 0.000 0.455 197 E N 1.109 121.324 120.200 0.024 0.000 2.152 197 E HA -0.071 4.279 4.350 0.000 0.000 0.192 197 E C 1.936 178.524 176.600 -0.020 0.000 0.983 197 E CA 0.795 57.194 56.400 -0.001 0.000 0.818 197 E CB -0.073 29.625 29.700 -0.003 0.000 0.758 197 E HN 0.384 nan 8.360 nan 0.000 0.467 198 D N -0.118 120.272 120.400 -0.017 0.000 2.123 198 D HA -0.079 4.561 4.640 0.000 0.000 0.200 198 D C 1.763 178.017 176.300 -0.077 0.000 0.976 198 D CA 0.854 54.838 54.000 -0.027 0.000 0.831 198 D CB -0.092 40.713 40.800 0.009 0.000 0.974 198 D HN 0.161 nan 8.370 nan 0.000 0.469 199 M N 0.323 119.828 119.600 -0.157 0.000 2.492 199 M HA 0.005 4.485 4.480 0.000 0.000 0.262 199 M C 1.971 177.886 176.300 -0.641 0.000 1.090 199 M CA 0.276 55.353 55.300 -0.372 0.000 1.110 199 M CB 0.280 32.559 32.600 -0.535 0.000 1.407 199 M HN -0.022 nan 8.290 nan 0.000 0.470 200 L N -0.022 120.935 121.223 -0.443 0.000 2.017 200 L HA -0.267 4.073 4.340 0.000 0.000 0.208 200 L C 2.194 179.020 176.870 -0.073 0.000 1.073 200 L CA 1.635 56.378 54.840 -0.161 0.000 0.745 200 L CB -0.191 41.899 42.059 0.051 0.000 0.894 200 L HN 0.348 nan 8.230 nan 0.000 0.432 201 Q N -1.164 118.588 119.800 -0.080 0.000 2.230 201 Q HA -0.266 4.074 4.340 0.000 0.000 0.202 201 Q C 2.042 178.001 176.000 -0.070 0.000 0.963 201 Q CA 1.302 57.059 55.803 -0.077 0.000 0.866 201 Q CB -0.014 28.692 28.738 -0.052 0.000 0.931 201 Q HN 0.510 nan 8.270 nan 0.000 0.452 202 Q N -0.032 119.732 119.800 -0.060 0.000 2.079 202 Q HA -0.134 4.206 4.340 0.000 0.000 0.200 202 Q C 0.820 176.762 176.000 -0.096 0.000 0.974 202 Q CA 1.190 56.952 55.803 -0.070 0.000 0.840 202 Q CB 0.075 28.783 28.738 -0.050 0.000 0.898 202 Q HN 0.321 nan 8.270 nan 0.000 0.430 203 F N -0.232 119.621 119.950 -0.163 0.000 2.769 203 F HA 0.261 4.788 4.527 0.000 0.000 0.304 203 F C 1.094 176.869 175.800 -0.042 0.000 1.158 203 F CA 0.819 58.776 58.000 -0.072 0.000 1.398 203 F CB 0.606 39.601 39.000 -0.008 0.000 1.094 203 F HN 0.277 nan 8.300 nan 0.000 0.553 204 G N 0.497 109.308 108.800 0.020 0.000 2.203 204 G HA2 -0.080 3.880 3.960 0.000 0.000 0.231 204 G HA3 -0.080 3.880 3.960 0.000 0.000 0.231 204 G C 0.374 175.182 174.900 -0.153 0.000 1.058 204 G CA -0.231 44.832 45.100 -0.061 0.000 0.781 204 G HN 0.749 nan 8.290 nan 0.000 0.496 205 G N -1.233 107.457 108.800 -0.182 0.000 2.509 205 G HA2 0.746 4.706 3.960 0.000 0.000 0.328 205 G HA3 0.746 4.706 3.960 0.000 0.000 0.328 205 G C -0.925 173.711 174.900 -0.439 0.000 1.194 205 G CA -0.880 44.097 45.100 -0.206 0.000 0.967 205 G HN 0.503 nan 8.290 nan 0.000 0.488 206 H N -1.195 117.910 119.070 0.059 0.000 2.679 206 H HA 0.629 5.185 4.556 0.000 0.000 0.360 206 H C -0.200 175.147 175.328 0.031 0.000 1.105 206 H CA -0.638 55.433 56.048 0.038 0.000 1.196 206 H CB 2.252 32.034 29.762 0.033 0.000 1.636 206 H HN 0.636 nan 8.280 nan 0.000 0.531 207 L N -0.576 120.728 121.223 0.135 0.000 2.518 207 L HA 0.755 5.095 4.340 0.000 0.000 0.257 207 L C -1.226 175.680 176.870 0.060 0.000 0.980 207 L CA -0.762 54.123 54.840 0.075 0.000 0.837 207 L CB 2.578 44.662 42.059 0.042 0.000 1.410 207 L HN 0.505 nan 8.230 nan 0.000 0.410 208 S N 1.284 117.008 115.700 0.040 0.000 2.474 208 S HA 0.771 5.241 4.470 0.000 0.000 0.321 208 S C -0.759 173.855 174.600 0.025 0.000 1.080 208 S CA -0.440 57.779 58.200 0.032 0.000 1.106 208 S CB 1.176 64.392 63.200 0.027 0.000 0.984 208 S HN 0.511 nan 8.310 nan 0.000 0.464 209 V N 4.499 124.429 119.914 0.028 0.000 2.417 209 V HA 0.579 4.699 4.120 0.000 0.000 0.291 209 V C -0.545 175.569 176.094 0.034 0.000 1.024 209 V CA -0.727 61.591 62.300 0.030 0.000 0.861 209 V CB 1.712 33.557 31.823 0.037 0.000 0.985 209 V HN 0.848 nan 8.190 nan 0.000 0.436 210 D N 3.730 124.151 120.400 0.035 0.000 2.411 210 D HA 0.433 5.073 4.640 0.000 0.000 0.239 210 D C 0.362 176.687 176.300 0.041 0.000 1.307 210 D CA 0.393 54.415 54.000 0.037 0.000 0.930 210 D CB 0.706 41.521 40.800 0.025 0.000 1.395 210 D HN 1.037 nan 8.370 nan 0.000 0.536 211 G N 3.719 112.567 108.800 0.079 0.000 2.331 211 G HA2 -0.304 3.656 3.960 0.000 0.000 0.254 211 G HA3 -0.304 3.656 3.960 0.000 0.000 0.254 211 G C 0.881 175.782 174.900 0.001 0.000 0.879 211 G CA 0.903 46.065 45.100 0.102 0.000 1.287 211 G HN 0.719 nan 8.290 nan 0.000 0.383 212 K N -1.694 118.662 120.400 -0.073 0.000 3.564 212 K HA -0.269 4.051 4.320 0.000 0.000 0.278 212 K C 1.216 177.751 176.600 -0.108 0.000 1.048 212 K CA 2.201 58.349 56.287 -0.232 0.000 1.109 212 K CB -0.580 31.721 32.500 -0.331 0.000 1.405 212 K HN 0.715 nan 8.250 nan 0.000 0.452 213 K N 1.568 121.938 120.400 -0.050 0.000 2.276 213 K HA 0.354 4.674 4.320 0.000 0.000 0.285 213 K C -0.797 175.796 176.600 -0.012 0.000 1.062 213 K CA -0.158 56.112 56.287 -0.028 0.000 0.918 213 K CB 0.499 32.992 32.500 -0.012 0.000 1.055 213 K HN 0.072 nan 8.250 nan 0.000 0.477 214 I N 3.544 124.104 120.570 -0.017 0.000 2.362 214 I HA 0.173 4.343 4.170 0.000 0.000 0.289 214 I C -0.402 175.704 176.117 -0.018 0.000 0.994 214 I CA -0.507 60.786 61.300 -0.012 0.000 1.158 214 I CB 2.182 40.172 38.000 -0.017 0.000 1.315 214 I HN 0.495 nan 8.210 nan 0.000 0.451 215 T N 5.857 120.406 114.554 -0.008 0.000 2.758 215 T HA 0.539 4.889 4.350 0.000 0.000 0.285 215 T C -0.295 174.401 174.700 -0.007 0.000 0.981 215 T CA -0.482 61.611 62.100 -0.012 0.000 0.965 215 T CB 1.256 70.126 68.868 0.003 0.000 0.927 215 T HN 0.183 nan 8.240 nan 0.000 0.448 216 V N 3.800 123.701 119.914 -0.022 0.000 2.444 216 V HA 0.455 4.575 4.120 0.000 0.000 0.294 216 V C -0.201 175.890 176.094 -0.005 0.000 1.022 216 V CA -0.919 61.376 62.300 -0.008 0.000 0.850 216 V CB 1.754 33.562 31.823 -0.025 0.000 0.992 216 V HN 0.733 nan 8.190 nan 0.000 0.426 217 Q N 2.299 122.112 119.800 0.022 0.000 2.230 217 Q HA 0.755 5.095 4.340 0.000 0.000 0.253 217 Q C -0.037 175.984 176.000 0.035 0.000 0.919 217 Q CA 0.103 55.921 55.803 0.026 0.000 0.908 217 Q CB 1.933 30.691 28.738 0.034 0.000 1.245 217 Q HN 0.984 nan 8.270 nan 0.000 0.437 218 G N 2.789 111.605 108.800 0.027 0.000 2.672 218 G HA2 0.667 4.627 3.960 0.000 0.000 0.292 218 G HA3 0.667 4.627 3.960 0.000 0.000 0.292 218 G C -2.866 172.052 174.900 0.030 0.000 1.375 218 G CA -1.434 43.685 45.100 0.032 0.000 0.890 218 G HN 0.587 nan 8.290 nan 0.000 0.476 219 P HA 0.336 nan 4.420 nan 0.000 0.279 219 P C -0.985 176.348 177.300 0.056 0.000 1.252 219 P CA -0.312 62.812 63.100 0.040 0.000 0.811 219 P CB 1.697 33.417 31.700 0.034 0.000 1.035 220 Q N 0.466 120.306 119.800 0.067 0.000 2.377 220 Q HA 0.376 4.716 4.340 0.000 0.000 0.271 220 Q C -0.375 175.679 176.000 0.090 0.000 1.077 220 Q CA -0.943 54.913 55.803 0.089 0.000 0.820 220 Q CB 2.290 31.090 28.738 0.104 0.000 1.347 220 Q HN 0.365 nan 8.270 nan 0.000 0.444 221 K N 2.573 123.033 120.400 0.100 0.000 2.358 221 K HA 0.507 4.827 4.320 0.000 0.000 0.260 221 K C -1.068 175.603 176.600 0.120 0.000 0.956 221 K CA -0.498 55.849 56.287 0.099 0.000 0.834 221 K CB 1.320 33.870 32.500 0.084 0.000 1.102 221 K HN 0.451 nan 8.250 nan 0.000 0.431 222 L N 1.387 122.696 121.223 0.145 0.000 2.332 222 L HA 0.479 4.819 4.340 0.000 0.000 0.269 222 L C 0.035 177.019 176.870 0.190 0.000 1.016 222 L CA -0.845 54.114 54.840 0.199 0.000 0.809 222 L CB 1.966 44.205 42.059 0.301 0.000 1.280 222 L HN 0.632 nan 8.230 nan 0.000 0.447 223 T N -0.117 114.551 114.554 0.190 0.000 2.855 223 T HA 0.459 4.809 4.350 0.000 0.000 0.281 223 T C 0.191 174.949 174.700 0.097 0.000 1.007 223 T CA -0.624 61.544 62.100 0.113 0.000 1.009 223 T CB 1.661 70.552 68.868 0.038 0.000 0.983 223 T HN 0.734 nan 8.240 nan 0.000 0.455 224 G N 1.445 110.286 108.800 0.070 0.000 2.441 224 G HA2 0.463 4.423 3.960 0.000 0.000 0.243 224 G HA3 0.463 4.423 3.960 0.000 0.000 0.243 224 G C -0.618 174.179 174.900 -0.171 0.000 1.281 224 G CA -0.042 45.065 45.100 0.012 0.000 0.854 224 G HN 0.631 nan 8.290 nan 0.000 0.560 225 Q N -0.357 119.234 119.800 -0.347 0.000 2.456 225 Q HA 0.358 4.698 4.340 0.000 0.000 0.284 225 Q C -0.498 175.374 176.000 -0.212 0.000 1.061 225 Q CA -0.908 54.685 55.803 -0.350 0.000 0.799 225 Q CB 2.202 30.590 28.738 -0.584 0.000 1.445 225 Q HN 0.540 nan 8.270 nan 0.000 0.411 226 K N 1.638 121.972 120.400 -0.110 0.000 2.378 226 K HA 0.258 4.578 4.320 0.000 0.000 0.288 226 K C -1.326 175.279 176.600 0.007 0.000 1.057 226 K CA -0.038 56.256 56.287 0.011 0.000 0.971 226 K CB 0.280 32.811 32.500 0.051 0.000 0.975 226 K HN 0.360 nan 8.250 nan 0.000 0.475 227 V N 5.529 125.487 119.914 0.072 0.000 2.370 227 V HA 0.211 4.331 4.120 0.000 0.000 0.283 227 V C -0.382 175.812 176.094 0.166 0.000 1.023 227 V CA -0.889 61.459 62.300 0.079 0.000 0.857 227 V CB 1.645 33.525 31.823 0.095 0.000 0.985 227 V HN 0.462 nan 8.190 nan 0.000 0.443 228 V N 6.114 126.097 119.914 0.115 0.000 2.313 228 V HA 0.288 4.408 4.120 0.000 0.000 0.278 228 V C 0.127 176.266 176.094 0.075 0.000 1.017 228 V CA -0.636 61.733 62.300 0.115 0.000 0.823 228 V CB 1.650 33.504 31.823 0.050 0.000 1.010 228 V HN 0.621 nan 8.190 nan 0.000 0.443 229 V N 8.708 128.667 119.914 0.075 0.000 2.479 229 V HA 0.151 4.271 4.120 0.000 0.000 0.281 229 V C -1.922 174.193 176.094 0.034 0.000 1.031 229 V CA -1.125 61.201 62.300 0.044 0.000 1.038 229 V CB 0.829 32.667 31.823 0.024 0.000 0.981 229 V HN 0.718 nan 8.190 nan 0.000 0.478 230 P HA 0.201 nan 4.420 nan 0.000 0.271 230 P C 0.374 177.689 177.300 0.024 0.000 1.218 230 P CA 0.122 63.242 63.100 0.033 0.000 0.780 230 P CB 0.564 32.291 31.700 0.045 0.000 0.901 231 G N 1.401 110.219 108.800 0.031 0.000 2.544 231 G HA2 0.073 4.033 3.960 0.000 0.000 0.242 231 G HA3 0.073 4.033 3.960 0.000 0.000 0.242 231 G C -0.373 174.548 174.900 0.036 0.000 1.247 231 G CA -0.199 44.919 45.100 0.029 0.000 0.840 231 G HN 0.402 nan 8.290 nan 0.000 0.578 232 D N 0.532 120.946 120.400 0.024 0.000 2.417 232 D HA 0.032 4.672 4.640 0.000 0.000 0.250 232 D C 1.723 178.064 176.300 0.070 0.000 1.166 232 D CA -0.436 53.585 54.000 0.036 0.000 0.881 232 D CB 0.996 41.807 40.800 0.017 0.000 1.164 232 D HN 0.195 nan 8.370 nan 0.000 0.467 233 I N 1.446 122.054 120.570 0.064 0.000 2.493 233 I HA -0.147 4.023 4.170 0.000 0.000 0.254 233 I C 2.150 178.289 176.117 0.037 0.000 1.160 233 I CA 0.463 61.798 61.300 0.058 0.000 1.445 233 I CB -0.485 37.541 38.000 0.044 0.000 1.086 233 I HN 0.119 nan 8.210 nan 0.000 0.433 234 S N 0.709 116.433 115.700 0.041 0.000 2.368 234 S HA -0.135 4.335 4.470 0.000 0.000 0.225 234 S C 2.190 176.850 174.600 0.101 0.000 1.030 234 S CA 1.744 59.957 58.200 0.021 0.000 0.999 234 S CB -0.359 62.883 63.200 0.071 0.000 0.844 234 S HN 0.535 nan 8.310 nan 0.000 0.459 235 S N 1.278 117.101 115.700 0.205 0.000 2.414 235 S HA 0.149 4.619 4.470 0.000 0.000 0.227 235 S C 2.083 176.934 174.600 0.417 0.000 1.022 235 S CA 0.718 59.151 58.200 0.389 0.000 0.958 235 S CB -0.231 63.081 63.200 0.187 0.000 0.797 235 S HN 0.574 nan 8.310 nan 0.000 0.493 236 A N 1.200 124.190 122.820 0.283 0.000 2.119 236 A HA 0.404 4.724 4.320 0.000 0.000 0.216 236 A C 2.190 179.882 177.584 0.179 0.000 1.152 236 A CA 1.084 53.314 52.037 0.322 0.000 0.708 236 A CB -0.635 18.507 19.000 0.237 0.000 0.805 236 A HN 0.455 nan 8.150 nan 0.000 0.460 237 A N -0.621 122.201 122.820 0.002 0.000 1.972 237 A HA -0.015 4.305 4.320 0.000 0.000 0.219 237 A C 1.827 179.268 177.584 -0.240 0.000 1.169 237 A CA 1.327 53.262 52.037 -0.169 0.000 0.635 237 A CB -0.753 18.041 19.000 -0.343 0.000 0.810 237 A HN 0.503 nan 8.150 nan 0.000 0.446 238 F N -2.116 117.748 119.950 -0.144 0.000 2.234 238 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 238 F C 2.035 177.688 175.800 -0.245 0.000 1.087 238 F CA 0.944 58.773 58.000 -0.286 0.000 1.340 238 F CB -0.376 38.323 39.000 -0.502 0.000 1.031 238 F HN 0.381 nan 8.300 nan 0.000 0.500 239 W N -0.529 120.923 121.300 0.252 0.000 2.576 239 W HA 0.104 4.764 4.660 0.000 0.000 0.275 239 W C 1.951 178.514 176.519 0.073 0.000 1.241 239 W CA -0.036 57.393 57.345 0.140 0.000 1.328 239 W CB -0.382 29.158 29.460 0.133 0.000 1.092 239 W HN -0.112 nan 8.180 nan 0.000 0.586 240 L N -0.229 121.141 121.223 0.246 0.000 2.141 240 L HA -0.184 4.156 4.340 0.000 0.000 0.209 240 L C 2.124 179.044 176.870 0.083 0.000 1.094 240 L CA 0.717 55.636 54.840 0.131 0.000 0.763 240 L CB -0.798 41.306 42.059 0.076 0.000 0.908 240 L HN -0.096 nan 8.230 nan 0.000 0.437 241 V N -0.294 119.657 119.914 0.062 0.000 2.346 241 V HA -0.182 3.938 4.120 0.000 0.000 0.244 241 V C 2.695 178.833 176.094 0.073 0.000 1.037 241 V CA 1.576 63.898 62.300 0.038 0.000 1.029 241 V CB -0.591 31.228 31.823 -0.006 0.000 0.663 241 V HN 0.442 nan 8.190 nan 0.000 0.454 242 A N 0.594 123.491 122.820 0.128 0.000 1.940 242 A HA -0.133 4.187 4.320 0.000 0.000 0.219 242 A C 2.375 180.027 177.584 0.113 0.000 1.176 242 A CA 2.054 54.180 52.037 0.149 0.000 0.631 242 A CB -1.166 17.994 19.000 0.267 0.000 0.814 242 A HN 0.537 nan 8.150 nan 0.000 0.446 243 G N -0.477 108.388 108.800 0.109 0.000 2.408 243 G HA2 -0.075 3.885 3.960 0.000 0.000 0.217 243 G HA3 -0.075 3.885 3.960 0.000 0.000 0.217 243 G C 1.519 176.437 174.900 0.030 0.000 1.150 243 G CA 0.976 46.105 45.100 0.049 0.000 0.776 243 G HN 0.441 nan 8.290 nan 0.000 0.542 244 L N -0.460 120.786 121.223 0.038 0.000 2.179 244 L HA 0.218 4.558 4.340 0.000 0.000 0.208 244 L C 2.584 179.470 176.870 0.027 0.000 1.096 244 L CA 0.373 55.229 54.840 0.026 0.000 0.779 244 L CB -0.106 41.967 42.059 0.023 0.000 0.922 244 L HN 0.152 nan 8.230 nan 0.000 0.443 245 I N -0.527 120.064 120.570 0.035 0.000 2.584 245 I HA 0.022 4.192 4.170 0.000 0.000 0.255 245 I C 1.353 177.491 176.117 0.035 0.000 1.145 245 I CA 0.043 61.363 61.300 0.033 0.000 1.462 245 I CB 0.225 38.247 38.000 0.036 0.000 1.102 245 I HN 0.089 nan 8.210 nan 0.000 0.433 246 A N 2.042 124.886 122.820 0.040 0.000 2.327 246 A HA 0.485 4.805 4.320 0.000 0.000 0.283 246 A C -2.370 175.238 177.584 0.040 0.000 1.127 246 A CA -1.428 50.632 52.037 0.039 0.000 0.810 246 A CB -0.322 18.703 19.000 0.041 0.000 1.066 246 A HN -0.010 nan 8.150 nan 0.000 0.492 247 P HA 0.078 nan 4.420 nan 0.000 0.272 247 P C -0.557 176.794 177.300 0.084 0.000 1.223 247 P CA 0.021 63.154 63.100 0.056 0.000 0.784 247 P CB 0.045 31.778 31.700 0.055 0.000 0.923 248 N N -1.345 117.408 118.700 0.089 0.000 2.714 248 N HA -0.140 4.600 4.740 0.000 0.000 0.252 248 N C -0.734 174.876 175.510 0.166 0.000 1.014 248 N CA 0.648 53.778 53.050 0.133 0.000 0.735 248 N CB -1.577 37.005 38.487 0.160 0.000 0.924 248 N HN 0.298 nan 8.380 nan 0.000 0.540 249 S N 0.153 115.878 115.700 0.041 0.000 2.532 249 S HA 0.687 5.157 4.470 0.000 0.000 0.301 249 S C -0.002 174.454 174.600 -0.240 0.000 1.083 249 S CA -0.797 57.337 58.200 -0.111 0.000 1.025 249 S CB 2.607 65.781 63.200 -0.043 0.000 1.056 249 S HN 0.407 nan 8.310 nan 0.000 0.494 250 R N 2.181 122.358 120.500 -0.539 0.000 2.518 250 R HA 0.523 4.863 4.340 0.000 0.000 0.287 250 R C -2.036 174.090 176.300 -0.291 0.000 1.135 250 R CA -0.282 55.613 56.100 -0.343 0.000 0.967 250 R CB 0.591 30.743 30.300 -0.246 0.000 1.212 250 R HN 0.610 nan 8.270 nan 0.000 0.422 251 L N 4.194 125.339 121.223 -0.131 0.000 2.365 251 L HA 0.659 4.999 4.340 0.000 0.000 0.273 251 L C -0.694 176.152 176.870 -0.039 0.000 1.000 251 L CA -1.387 53.401 54.840 -0.086 0.000 0.819 251 L CB 2.309 44.339 42.059 -0.047 0.000 1.284 251 L HN 0.270 nan 8.230 nan 0.000 0.418 252 V N 4.198 124.087 119.914 -0.041 0.000 2.384 252 V HA 0.370 4.490 4.120 0.000 0.000 0.287 252 V C -0.422 175.664 176.094 -0.013 0.000 1.020 252 V CA -0.494 61.796 62.300 -0.017 0.000 0.850 252 V CB 1.890 33.704 31.823 -0.014 0.000 0.987 252 V HN 0.363 nan 8.190 nan 0.000 0.436 253 L N 5.471 126.706 121.223 0.020 0.000 2.301 253 L HA 0.487 4.827 4.340 0.000 0.000 0.278 253 L C 0.223 177.116 176.870 0.038 0.000 1.022 253 L CA -0.051 54.815 54.840 0.044 0.000 0.854 253 L CB 1.032 43.151 42.059 0.100 0.000 1.226 253 L HN 0.692 nan 8.230 nan 0.000 0.429 254 Q N 2.680 122.495 119.800 0.025 0.000 2.259 254 Q HA 0.210 4.550 4.340 0.000 0.000 0.249 254 Q C 0.362 176.380 176.000 0.028 0.000 0.914 254 Q CA -0.365 55.450 55.803 0.020 0.000 0.904 254 Q CB 1.051 29.793 28.738 0.007 0.000 1.213 254 Q HN 0.519 nan 8.270 nan 0.000 0.428 255 N N 0.864 119.578 118.700 0.023 0.000 2.608 255 N HA -0.179 4.561 4.740 0.000 0.000 0.273 255 N C -1.792 173.741 175.510 0.039 0.000 1.133 255 N CA -0.145 52.920 53.050 0.026 0.000 0.726 255 N CB -0.298 38.200 38.487 0.019 0.000 0.890 255 N HN 0.250 nan 8.380 nan 0.000 0.548 256 V N 0.968 120.908 119.914 0.044 0.000 2.487 256 V HA 0.511 4.631 4.120 0.000 0.000 0.298 256 V C 1.247 177.372 176.094 0.051 0.000 1.028 256 V CA -0.410 61.923 62.300 0.055 0.000 0.860 256 V CB 1.810 33.674 31.823 0.068 0.000 0.991 256 V HN 0.447 nan 8.190 nan 0.000 0.427 257 G N 4.185 113.020 108.800 0.058 0.000 2.307 257 G HA2 0.348 4.308 3.960 0.000 0.000 0.271 257 G HA3 0.348 4.308 3.960 0.000 0.000 0.271 257 G C 0.186 175.126 174.900 0.068 0.000 1.191 257 G CA -0.138 45.004 45.100 0.070 0.000 1.024 257 G HN 0.982 nan 8.290 nan 0.000 0.441 258 I N 0.551 121.153 120.570 0.053 0.000 3.282 258 I HA 0.273 4.443 4.170 0.000 0.000 0.335 258 I C 0.338 176.471 176.117 0.026 0.000 1.325 258 I CA -1.056 60.266 61.300 0.036 0.000 1.156 258 I CB -0.081 37.932 38.000 0.023 0.000 1.644 258 I HN 0.231 nan 8.210 nan 0.000 0.493 259 N N 2.559 121.283 118.700 0.041 0.000 2.497 259 N HA -0.020 4.720 4.740 0.000 0.000 0.268 259 N C 1.634 177.130 175.510 -0.024 0.000 1.171 259 N CA -0.084 52.963 53.050 -0.004 0.000 0.948 259 N CB 0.864 39.337 38.487 -0.022 0.000 1.069 259 N HN 0.491 nan 8.380 nan 0.000 0.460 260 E N 1.565 121.736 120.200 -0.048 0.000 2.265 260 E HA -0.198 4.152 4.350 0.000 0.000 0.196 260 E C 0.880 177.450 176.600 -0.050 0.000 0.996 260 E CA 1.530 57.900 56.400 -0.049 0.000 0.832 260 E CB -0.578 29.083 29.700 -0.065 0.000 0.756 260 E HN 0.739 nan 8.360 nan 0.000 0.491 261 T N -2.224 112.296 114.554 -0.056 0.000 3.129 261 T HA 0.224 4.574 4.350 0.000 0.000 0.251 261 T C 1.667 176.364 174.700 -0.005 0.000 1.117 261 T CA 0.042 62.122 62.100 -0.034 0.000 1.034 261 T CB 0.059 68.906 68.868 -0.037 0.000 0.968 261 T HN 0.085 nan 8.240 nan 0.000 0.526 262 R N 0.462 120.964 120.500 0.003 0.000 2.541 262 R HA 0.158 4.498 4.340 0.000 0.000 0.332 262 R C 0.341 176.652 176.300 0.017 0.000 0.951 262 R CA 0.278 56.396 56.100 0.029 0.000 1.136 262 R CB 0.866 31.213 30.300 0.078 0.000 1.449 262 R HN 0.441 nan 8.270 nan 0.000 0.531 263 T N -2.519 112.038 114.554 0.004 0.000 3.218 263 T HA 0.211 4.561 4.350 0.000 0.000 0.236 263 T C 1.210 175.904 174.700 -0.011 0.000 1.005 263 T CA -0.213 61.887 62.100 -0.001 0.000 1.055 263 T CB 1.097 69.965 68.868 -0.000 0.000 1.136 263 T HN 0.167 nan 8.240 nan 0.000 0.577 264 G N 1.894 110.686 108.800 -0.014 0.000 2.464 264 G HA2 0.003 3.963 3.960 0.000 0.000 0.217 264 G HA3 0.003 3.963 3.960 0.000 0.000 0.217 264 G C 1.235 176.120 174.900 -0.024 0.000 1.138 264 G CA 0.549 45.637 45.100 -0.020 0.000 0.793 264 G HN 0.731 nan 8.290 nan 0.000 0.539 265 I N -0.720 119.833 120.570 -0.029 0.000 2.353 265 I HA 0.058 4.228 4.170 0.000 0.000 0.248 265 I C 2.451 178.554 176.117 -0.023 0.000 1.119 265 I CA 0.769 62.047 61.300 -0.036 0.000 1.417 265 I CB -0.327 37.641 38.000 -0.053 0.000 1.078 265 I HN 0.003 nan 8.210 nan 0.000 0.421 266 I N 1.596 122.158 120.570 -0.015 0.000 2.286 266 I HA -0.252 3.918 4.170 0.000 0.000 0.248 266 I C 1.908 178.019 176.117 -0.010 0.000 1.115 266 I CA 1.536 62.831 61.300 -0.008 0.000 1.392 266 I CB -0.535 37.464 38.000 -0.002 0.000 1.065 266 I HN 0.201 nan 8.210 nan 0.000 0.418 267 D N -0.011 120.380 120.400 -0.014 0.000 2.178 267 D HA -0.116 4.524 4.640 0.000 0.000 0.202 267 D C 2.310 178.601 176.300 -0.015 0.000 0.974 267 D CA 0.933 54.924 54.000 -0.015 0.000 0.841 267 D CB -0.089 40.700 40.800 -0.018 0.000 0.953 267 D HN 0.100 nan 8.370 nan 0.000 0.478 268 V N 0.433 120.337 119.914 -0.017 0.000 2.379 268 V HA -0.135 3.985 4.120 0.000 0.000 0.245 268 V C 2.297 178.383 176.094 -0.014 0.000 1.044 268 V CA 0.870 63.160 62.300 -0.017 0.000 1.036 268 V CB -0.202 31.608 31.823 -0.023 0.000 0.664 268 V HN 0.173 nan 8.190 nan 0.000 0.453 269 I N -0.270 120.293 120.570 -0.013 0.000 2.226 269 I HA -0.261 3.909 4.170 0.000 0.000 0.245 269 I C 2.684 178.798 176.117 -0.005 0.000 1.100 269 I CA 1.714 63.010 61.300 -0.008 0.000 1.374 269 I CB -0.304 37.694 38.000 -0.004 0.000 1.057 269 I HN 0.165 nan 8.210 nan 0.000 0.413 270 R N 0.659 121.156 120.500 -0.005 0.000 2.092 270 R HA -0.105 4.235 4.340 0.000 0.000 0.231 270 R C 2.278 178.575 176.300 -0.005 0.000 1.119 270 R CA 1.341 57.438 56.100 -0.004 0.000 0.970 270 R CB -0.199 30.098 30.300 -0.005 0.000 0.864 270 R HN 0.370 nan 8.270 nan 0.000 0.440 271 A N 0.001 122.817 122.820 -0.007 0.000 2.014 271 A HA -0.096 4.224 4.320 0.000 0.000 0.218 271 A C 2.000 179.581 177.584 -0.005 0.000 1.163 271 A CA 1.069 53.102 52.037 -0.007 0.000 0.652 271 A CB -0.241 18.754 19.000 -0.009 0.000 0.808 271 A HN 0.314 nan 8.150 nan 0.000 0.449 272 M N -1.765 117.832 119.600 -0.005 0.000 2.419 272 M HA 0.132 4.612 4.480 0.000 0.000 0.264 272 M C 1.276 177.576 176.300 -0.001 0.000 1.082 272 M CA 1.094 56.392 55.300 -0.003 0.000 1.119 272 M CB 0.321 32.918 32.600 -0.004 0.000 1.398 272 M HN 0.625 nan 8.290 nan 0.000 0.453 273 G N 0.432 109.232 108.800 -0.000 0.000 2.145 273 G HA2 -0.123 3.837 3.960 0.000 0.000 0.176 273 G HA3 -0.123 3.837 3.960 0.000 0.000 0.176 273 G C 0.109 175.011 174.900 0.003 0.000 1.013 273 G CA -0.391 44.710 45.100 0.001 0.000 0.689 273 G HN 0.619 nan 8.290 nan 0.000 0.506 274 G N -0.107 108.695 108.800 0.003 0.000 2.415 274 G HA2 0.520 4.480 3.960 0.000 0.000 0.269 274 G HA3 0.520 4.480 3.960 0.000 0.000 0.269 274 G C 0.138 175.041 174.900 0.006 0.000 1.209 274 G CA -0.610 44.493 45.100 0.005 0.000 0.835 274 G HN 0.317 nan 8.290 nan 0.000 0.534 275 K N 1.850 122.255 120.400 0.007 0.000 2.150 275 K HA 0.203 4.523 4.320 0.000 0.000 0.261 275 K C -0.546 176.060 176.600 0.009 0.000 1.127 275 K CA -0.138 56.153 56.287 0.007 0.000 0.989 275 K CB 0.617 33.121 32.500 0.008 0.000 1.475 275 K HN 0.274 nan 8.250 nan 0.000 0.391 276 L N 2.844 124.072 121.223 0.008 0.000 2.280 276 L HA 0.219 4.559 4.340 0.000 0.000 0.287 276 L C -0.484 176.392 176.870 0.009 0.000 1.023 276 L CA -0.290 54.556 54.840 0.011 0.000 0.819 276 L CB 0.848 42.914 42.059 0.011 0.000 1.212 276 L HN 0.443 nan 8.230 nan 0.000 0.420 277 E N 5.704 125.910 120.200 0.010 0.000 2.191 277 E HA 0.437 4.787 4.350 0.000 0.000 0.278 277 E C -1.073 175.533 176.600 0.010 0.000 0.972 277 E CA -0.561 55.844 56.400 0.009 0.000 0.804 277 E CB 2.392 32.096 29.700 0.008 0.000 1.110 277 E HN 0.476 nan 8.360 nan 0.000 0.394 278 I N 2.442 123.017 120.570 0.008 0.000 2.410 278 I HA 0.231 4.401 4.170 0.000 0.000 0.286 278 I C -0.085 176.035 176.117 0.006 0.000 1.009 278 I CA -0.271 61.034 61.300 0.008 0.000 1.111 278 I CB 1.742 39.746 38.000 0.007 0.000 1.262 278 I HN 0.495 nan 8.210 nan 0.000 0.443 279 T N 0.986 115.543 114.554 0.006 0.000 2.887 279 T HA 0.428 4.778 4.350 0.000 0.000 0.292 279 T C -0.770 173.931 174.700 0.003 0.000 1.087 279 T CA -0.927 61.175 62.100 0.003 0.000 1.009 279 T CB 1.593 70.463 68.868 0.003 0.000 1.203 279 T HN 0.630 nan 8.240 nan 0.000 0.518 280 E N 0.303 120.503 120.200 -0.000 0.000 2.359 280 E HA -0.220 4.130 4.350 0.000 0.000 0.157 280 E C -0.956 175.643 176.600 -0.001 0.000 1.718 280 E CA 0.355 56.753 56.400 -0.002 0.000 0.620 280 E CB -2.057 27.640 29.700 -0.004 0.000 1.057 280 E HN 0.697 nan 8.360 nan 0.000 0.322 281 I N 1.764 122.333 120.570 -0.001 0.000 2.342 281 I HA 0.100 4.270 4.170 0.000 0.000 0.291 281 I C 0.855 176.970 176.117 -0.003 0.000 1.010 281 I CA -0.265 61.035 61.300 -0.000 0.000 1.308 281 I CB 0.792 38.791 38.000 -0.000 0.000 1.400 281 I HN 0.111 nan 8.210 nan 0.000 0.488 282 D N 9.278 129.677 120.400 -0.001 0.000 2.380 282 D HA 0.189 4.829 4.640 0.000 0.000 0.230 282 D C -1.623 174.675 176.300 -0.003 0.000 1.154 282 D CA -2.000 51.997 54.000 -0.004 0.000 0.859 282 D CB 1.709 42.506 40.800 -0.004 0.000 1.045 282 D HN 0.253 nan 8.370 nan 0.000 0.495 283 P HA -0.074 nan 4.420 nan 0.000 0.222 283 P C 1.442 178.737 177.300 -0.008 0.000 1.153 283 P CA 0.256 63.352 63.100 -0.006 0.000 0.798 283 P CB 0.699 32.394 31.700 -0.008 0.000 0.796 284 V N 0.853 120.760 119.914 -0.013 0.000 2.346 284 V HA -0.047 4.073 4.120 0.000 0.000 0.244 284 V C 2.716 178.804 176.094 -0.009 0.000 1.037 284 V CA 2.106 64.394 62.300 -0.019 0.000 1.029 284 V CB -1.663 30.140 31.823 -0.033 0.000 0.663 284 V HN 0.069 nan 8.190 nan 0.000 0.454 285 A N -0.146 122.673 122.820 -0.002 0.000 2.123 285 A HA 0.016 4.336 4.320 0.000 0.000 0.214 285 A C 1.365 178.967 177.584 0.031 0.000 1.152 285 A CA 0.807 52.854 52.037 0.016 0.000 0.728 285 A CB -0.256 18.753 19.000 0.014 0.000 0.814 285 A HN 0.643 nan 8.150 nan 0.000 0.464 286 K N 0.383 120.795 120.400 0.021 0.000 3.393 286 K HA -0.153 4.167 4.320 0.000 0.000 0.272 286 K C -0.674 175.947 176.600 0.035 0.000 1.004 286 K CA 1.001 57.303 56.287 0.026 0.000 0.764 286 K CB -2.303 30.215 32.500 0.030 0.000 1.373 286 K HN 1.007 nan 8.250 nan 0.000 0.458 287 S N -0.389 115.327 115.700 0.025 0.000 2.541 287 S HA 0.908 5.378 4.470 0.000 0.000 0.280 287 S C -0.570 174.041 174.600 0.019 0.000 1.112 287 S CA -0.365 57.851 58.200 0.027 0.000 0.925 287 S CB 2.526 65.742 63.200 0.028 0.000 1.067 287 S HN 1.071 nan 8.310 nan 0.000 0.479 288 A N 1.459 124.292 122.820 0.022 0.000 2.572 288 A HA 0.797 5.117 4.320 0.000 0.000 0.295 288 A C -0.300 177.296 177.584 0.021 0.000 1.072 288 A CA -0.866 51.181 52.037 0.017 0.000 0.691 288 A CB 1.223 20.231 19.000 0.014 0.000 1.291 288 A HN 0.799 nan 8.150 nan 0.000 0.404 289 T N 2.237 116.800 114.554 0.016 0.000 2.814 289 T HA 0.472 4.822 4.350 0.000 0.000 0.297 289 T C -0.242 174.470 174.700 0.021 0.000 0.956 289 T CA 0.432 62.542 62.100 0.018 0.000 1.123 289 T CB -0.421 68.453 68.868 0.010 0.000 0.902 289 T HN 0.384 nan 8.240 nan 0.000 0.528 290 L N 5.004 126.244 121.223 0.029 0.000 2.294 290 L HA 0.565 4.905 4.340 0.000 0.000 0.283 290 L C -0.338 176.551 176.870 0.031 0.000 1.015 290 L CA -0.688 54.171 54.840 0.032 0.000 0.831 290 L CB 0.866 42.952 42.059 0.044 0.000 1.217 290 L HN 0.512 nan 8.230 nan 0.000 0.420 291 I N 3.799 124.381 120.570 0.021 0.000 2.354 291 I HA 0.516 4.686 4.170 0.000 0.000 0.292 291 I C -0.409 175.716 176.117 0.014 0.000 0.989 291 I CA -0.699 60.609 61.300 0.014 0.000 1.188 291 I CB 2.253 40.257 38.000 0.007 0.000 1.342 291 I HN 0.259 nan 8.210 nan 0.000 0.457 292 V N 6.272 126.193 119.914 0.012 0.000 2.823 292 V HA 0.557 4.677 4.120 0.000 0.000 0.312 292 V C -0.680 175.410 176.094 -0.006 0.000 1.072 292 V CA -0.220 62.087 62.300 0.012 0.000 0.937 292 V CB 2.511 34.353 31.823 0.031 0.000 1.013 292 V HN 0.946 nan 8.190 nan 0.000 0.430 293 E N 2.148 122.345 120.200 -0.004 0.000 2.445 293 E HA 0.577 4.927 4.350 0.000 0.000 0.273 293 E C -1.131 175.469 176.600 -0.000 0.000 0.961 293 E CA -0.886 55.505 56.400 -0.015 0.000 0.807 293 E CB 1.697 31.390 29.700 -0.012 0.000 1.362 293 E HN 0.387 nan 8.360 nan 0.000 0.453 294 S N 0.933 116.634 115.700 0.002 0.000 2.546 294 S HA 0.257 4.727 4.470 0.000 0.000 0.290 294 S C -0.661 173.949 174.600 0.016 0.000 1.262 294 S CA -0.211 57.997 58.200 0.014 0.000 1.083 294 S CB -0.028 63.186 63.200 0.023 0.000 0.859 294 S HN 0.450 nan 8.310 nan 0.000 0.495 295 S N 1.845 117.554 115.700 0.016 0.000 2.549 295 S HA 0.351 4.821 4.470 0.000 0.000 0.280 295 S C -1.317 173.291 174.600 0.014 0.000 1.109 295 S CA -1.123 57.086 58.200 0.014 0.000 0.905 295 S CB 1.287 64.494 63.200 0.011 0.000 1.081 295 S HN 0.599 nan 8.310 nan 0.000 0.477 296 D N 2.160 122.567 120.400 0.012 0.000 2.325 296 D HA 0.386 5.026 4.640 0.000 0.000 0.251 296 D C -0.475 175.830 176.300 0.009 0.000 1.196 296 D CA 0.088 54.095 54.000 0.011 0.000 0.866 296 D CB 0.578 41.385 40.800 0.011 0.000 1.101 296 D HN 0.279 nan 8.370 nan 0.000 0.476 297 L N 2.643 123.871 121.223 0.008 0.000 2.344 297 L HA 0.488 4.828 4.340 0.000 0.000 0.272 297 L C 0.669 177.542 176.870 0.004 0.000 1.035 297 L CA -0.785 54.058 54.840 0.005 0.000 0.807 297 L CB 1.167 43.229 42.059 0.005 0.000 1.237 297 L HN 0.233 nan 8.230 nan 0.000 0.442 298 K N 0.228 120.629 120.400 0.002 0.000 2.443 298 K HA 0.702 5.022 4.320 0.000 0.000 0.251 298 K C -0.256 176.343 176.600 -0.001 0.000 0.972 298 K CA -0.917 55.371 56.287 0.001 0.000 0.833 298 K CB 1.731 34.232 32.500 0.002 0.000 1.317 298 K HN 0.561 nan 8.250 nan 0.000 0.441 299 G N 0.356 109.156 108.800 -0.001 0.000 2.491 299 G HA2 0.294 4.254 3.960 0.000 0.000 0.238 299 G HA3 0.294 4.254 3.960 0.000 0.000 0.238 299 G C -0.627 174.270 174.900 -0.004 0.000 1.277 299 G CA 0.084 45.182 45.100 -0.003 0.000 0.851 299 G HN 0.570 nan 8.290 nan 0.000 0.573 300 T N -0.173 114.378 114.554 -0.006 0.000 2.865 300 T HA 0.469 4.819 4.350 0.000 0.000 0.294 300 T C -1.165 173.531 174.700 -0.008 0.000 1.119 300 T CA -0.688 61.408 62.100 -0.007 0.000 1.007 300 T CB 1.875 70.739 68.868 -0.008 0.000 1.225 300 T HN 0.460 nan 8.240 nan 0.000 0.515 301 E N 2.107 122.302 120.200 -0.008 0.000 2.113 301 E HA 0.477 4.827 4.350 0.000 0.000 0.273 301 E C -0.764 175.830 176.600 -0.009 0.000 0.924 301 E CA -0.620 55.775 56.400 -0.008 0.000 0.764 301 E CB 0.773 30.469 29.700 -0.006 0.000 1.104 301 E HN 0.584 nan 8.360 nan 0.000 0.406 302 I N 3.531 124.095 120.570 -0.010 0.000 2.362 302 I HA 0.609 4.779 4.170 0.000 0.000 0.289 302 I C -0.679 175.432 176.117 -0.010 0.000 0.994 302 I CA -0.300 60.993 61.300 -0.012 0.000 1.158 302 I CB 0.710 38.701 38.000 -0.015 0.000 1.315 302 I HN 0.633 nan 8.210 nan 0.000 0.451 303 C N 3.107 122.402 119.300 -0.009 0.000 3.216 303 C HA 0.959 5.419 4.460 0.000 0.000 0.346 303 C C 0.634 175.621 174.990 -0.005 0.000 1.384 303 C CA 0.052 59.066 59.018 -0.006 0.000 1.208 303 C CB 0.705 28.442 27.740 -0.005 0.000 1.483 303 C HN 1.959 nan 8.230 nan 0.000 0.453 304 G N 0.921 109.720 108.800 -0.001 0.000 2.509 304 G HA2 0.229 4.189 3.960 0.000 0.000 0.256 304 G HA3 0.229 4.189 3.960 0.000 0.000 0.256 304 G C 0.990 175.892 174.900 0.004 0.000 1.152 304 G CA 1.463 46.564 45.100 0.002 0.000 0.951 304 G HN 2.585 nan 8.290 nan 0.000 0.559 305 A N -0.668 122.154 122.820 0.004 0.000 2.167 305 A HA 0.465 4.785 4.320 0.000 0.000 0.214 305 A C 2.382 179.966 177.584 -0.001 0.000 1.151 305 A CA 2.132 54.174 52.037 0.007 0.000 0.735 305 A CB -0.176 18.826 19.000 0.004 0.000 0.802 305 A HN 1.445 nan 8.150 nan 0.000 0.467 306 L N -0.427 120.792 121.223 -0.006 0.000 2.240 306 L HA -0.033 4.307 4.340 0.000 0.000 0.211 306 L C 1.952 178.817 176.870 -0.007 0.000 1.106 306 L CA 1.032 55.866 54.840 -0.011 0.000 0.793 306 L CB -0.205 41.846 42.059 -0.014 0.000 0.927 306 L HN 0.279 nan 8.230 nan 0.000 0.446 307 I N 1.119 121.687 120.570 -0.003 0.000 2.127 307 I HA -0.168 4.002 4.170 0.000 0.000 0.241 307 I C -0.280 175.838 176.117 0.002 0.000 1.075 307 I CA 1.617 62.916 61.300 -0.003 0.000 1.334 307 I CB -2.720 35.279 38.000 -0.001 0.000 1.040 307 I HN 0.278 nan 8.210 nan 0.000 0.405 308 P HA -0.098 nan 4.420 nan 0.000 0.230 308 P C 1.465 178.775 177.300 0.017 0.000 1.158 308 P CA 1.180 64.290 63.100 0.017 0.000 0.769 308 P CB -0.161 31.555 31.700 0.027 0.000 0.807 309 R N -0.072 120.433 120.500 0.008 0.000 2.246 309 R HA 0.177 4.517 4.340 0.000 0.000 0.199 309 R C 1.964 178.263 176.300 -0.001 0.000 0.984 309 R CA 0.610 56.712 56.100 0.004 0.000 1.015 309 R CB -0.162 30.134 30.300 -0.007 0.000 0.930 309 R HN 0.303 nan 8.270 nan 0.000 0.475 310 L N -0.604 120.615 121.223 -0.007 0.000 3.016 310 L HA 0.395 4.735 4.340 0.000 0.000 0.267 310 L C 0.063 176.918 176.870 -0.024 0.000 1.182 310 L CA -0.469 54.359 54.840 -0.020 0.000 0.997 310 L CB 0.139 42.181 42.059 -0.027 0.000 1.354 310 L HN -0.147 nan 8.230 nan 0.000 0.569 311 I N -1.547 119.017 120.570 -0.012 0.000 2.752 311 I HA 0.296 4.466 4.170 0.000 0.000 0.287 311 I C 0.424 176.533 176.117 -0.013 0.000 1.188 311 I CA 0.360 61.653 61.300 -0.012 0.000 1.427 311 I CB 0.193 38.194 38.000 0.001 0.000 1.365 311 I HN 0.174 nan 8.210 nan 0.000 0.585 312 D N 1.782 122.169 120.400 -0.023 0.000 1.921 312 D HA -0.183 4.457 4.640 0.000 0.000 0.182 312 D C 0.996 177.252 176.300 -0.074 0.000 1.254 312 D CA 1.410 55.393 54.000 -0.028 0.000 1.227 312 D CB -0.685 40.117 40.800 0.002 0.000 1.296 312 D HN 0.837 nan 8.370 nan 0.000 0.577 313 E N 0.487 120.631 120.200 -0.093 0.000 2.474 313 E HA 0.298 4.648 4.350 0.000 0.000 0.195 313 E C 2.104 178.623 176.600 -0.137 0.000 1.039 313 E CA -0.070 56.233 56.400 -0.160 0.000 0.881 313 E CB 0.204 29.815 29.700 -0.149 0.000 0.970 313 E HN 0.364 nan 8.360 nan 0.000 0.486 314 L N 0.860 122.030 121.223 -0.088 0.000 2.042 314 L HA -0.153 4.188 4.340 0.000 0.000 0.210 314 L C -0.716 176.113 176.870 -0.068 0.000 1.076 314 L CA 1.439 56.239 54.840 -0.067 0.000 0.749 314 L CB -1.142 40.890 42.059 -0.045 0.000 0.893 314 L HN 0.190 nan 8.230 nan 0.000 0.432 315 P HA -0.199 nan 4.420 nan 0.000 0.215 315 P C 1.664 178.929 177.300 -0.058 0.000 1.157 315 P CA 1.350 64.421 63.100 -0.049 0.000 0.868 315 P CB 0.073 31.757 31.700 -0.026 0.000 0.788 316 I N -1.684 118.808 120.570 -0.130 0.000 2.928 316 I HA -0.044 4.126 4.170 0.000 0.000 0.266 316 I C 1.893 177.938 176.117 -0.120 0.000 1.234 316 I CA 0.710 61.913 61.300 -0.161 0.000 1.483 316 I CB -0.544 37.194 38.000 -0.437 0.000 1.097 316 I HN -0.182 nan 8.210 nan 0.000 0.455 317 I N -0.024 120.482 120.570 -0.107 0.000 2.353 317 I HA -0.196 3.974 4.170 0.000 0.000 0.248 317 I C 2.531 178.620 176.117 -0.047 0.000 1.119 317 I CA 1.125 62.381 61.300 -0.072 0.000 1.417 317 I CB -0.406 37.554 38.000 -0.066 0.000 1.078 317 I HN 0.205 nan 8.210 nan 0.000 0.421 318 A N 0.452 123.246 122.820 -0.043 0.000 1.940 318 A HA -0.191 4.129 4.320 0.000 0.000 0.219 318 A C 2.344 179.915 177.584 -0.021 0.000 1.176 318 A CA 1.385 53.405 52.037 -0.028 0.000 0.631 318 A CB -0.757 18.227 19.000 -0.026 0.000 0.814 318 A HN 0.418 nan 8.150 nan 0.000 0.446 319 L N -0.792 120.418 121.223 -0.021 0.000 2.109 319 L HA -0.060 4.280 4.340 0.000 0.000 0.207 319 L C 2.460 179.325 176.870 -0.008 0.000 1.086 319 L CA 0.864 55.698 54.840 -0.009 0.000 0.760 319 L CB -0.208 41.852 42.059 0.002 0.000 0.910 319 L HN 0.427 nan 8.230 nan 0.000 0.437 320 L N -0.552 120.661 121.223 -0.017 0.000 2.083 320 L HA -0.183 4.157 4.340 0.000 0.000 0.209 320 L C 2.543 179.408 176.870 -0.009 0.000 1.083 320 L CA 1.366 56.198 54.840 -0.013 0.000 0.752 320 L CB -0.374 41.670 42.059 -0.024 0.000 0.899 320 L HN 0.276 nan 8.230 nan 0.000 0.433 321 A N -0.781 122.032 122.820 -0.012 0.000 2.072 321 A HA -0.109 4.211 4.320 0.000 0.000 0.216 321 A C 2.097 179.679 177.584 -0.003 0.000 1.156 321 A CA 1.309 53.341 52.037 -0.008 0.000 0.701 321 A CB -0.549 18.444 19.000 -0.012 0.000 0.816 321 A HN 0.528 nan 8.150 nan 0.000 0.458 322 T N -2.915 111.638 114.554 -0.002 0.000 3.072 322 T HA -0.024 4.326 4.350 0.000 0.000 0.266 322 T C 1.215 175.919 174.700 0.007 0.000 1.127 322 T CA 1.055 63.156 62.100 0.002 0.000 1.107 322 T CB -0.019 68.849 68.868 0.001 0.000 0.910 322 T HN 0.393 nan 8.240 nan 0.000 0.513 323 Q N 0.289 120.093 119.800 0.007 0.000 2.189 323 Q HA 0.509 4.849 4.340 0.000 0.000 0.223 323 Q C 0.374 176.379 176.000 0.009 0.000 0.828 323 Q CA -0.079 55.730 55.803 0.010 0.000 0.967 323 Q CB 0.957 29.703 28.738 0.013 0.000 1.139 323 Q HN 0.647 nan 8.270 nan 0.000 0.497 324 A N 1.273 124.096 122.820 0.005 0.000 2.328 324 A HA 0.324 4.644 4.320 0.000 0.000 0.284 324 A C -0.084 177.503 177.584 0.005 0.000 1.160 324 A CA -0.291 51.748 52.037 0.004 0.000 0.818 324 A CB 0.394 19.395 19.000 0.001 0.000 1.087 324 A HN 0.115 nan 8.150 nan 0.000 0.504 325 Q N 1.275 121.078 119.800 0.005 0.000 2.348 325 Q HA 0.448 4.788 4.340 0.000 0.000 0.251 325 Q C 0.656 176.658 176.000 0.004 0.000 1.113 325 Q CA 1.017 56.823 55.803 0.005 0.000 0.902 325 Q CB 0.487 29.229 28.738 0.006 0.000 1.333 325 Q HN 1.244 nan 8.270 nan 0.000 0.457 326 G N 0.361 109.163 108.800 0.003 0.000 2.293 326 G HA2 -0.080 3.880 3.960 0.000 0.000 0.282 326 G HA3 -0.080 3.880 3.960 0.000 0.000 0.282 326 G C -1.503 173.398 174.900 0.001 0.000 1.299 326 G CA -1.029 44.072 45.100 0.002 0.000 1.018 326 G HN 0.347 nan 8.290 nan 0.000 0.478 327 V N 0.971 120.885 119.914 -0.000 0.000 2.370 327 V HA 0.652 4.772 4.120 0.000 0.000 0.283 327 V C 0.203 176.296 176.094 -0.003 0.000 1.023 327 V CA -0.244 62.055 62.300 -0.001 0.000 0.857 327 V CB 1.339 33.161 31.823 -0.001 0.000 0.985 327 V HN 0.870 nan 8.190 nan 0.000 0.443 328 T N 4.777 119.329 114.554 -0.004 0.000 2.758 328 T HA 0.558 4.908 4.350 0.000 0.000 0.285 328 T C -0.308 174.388 174.700 -0.007 0.000 0.981 328 T CA -0.362 61.734 62.100 -0.006 0.000 0.965 328 T CB 1.412 70.275 68.868 -0.008 0.000 0.927 328 T HN 0.354 nan 8.240 nan 0.000 0.448 329 V N 5.167 125.077 119.914 -0.008 0.000 2.384 329 V HA 0.512 4.632 4.120 0.000 0.000 0.287 329 V C -0.193 175.896 176.094 -0.009 0.000 1.020 329 V CA -0.839 61.456 62.300 -0.008 0.000 0.850 329 V CB 1.273 33.092 31.823 -0.006 0.000 0.987 329 V HN 0.807 nan 8.190 nan 0.000 0.436 330 I N 6.061 126.625 120.570 -0.010 0.000 2.362 330 I HA 0.592 4.762 4.170 0.000 0.000 0.289 330 I C -0.061 176.051 176.117 -0.010 0.000 0.994 330 I CA -0.344 60.949 61.300 -0.011 0.000 1.158 330 I CB 1.414 39.405 38.000 -0.015 0.000 1.315 330 I HN 0.767 nan 8.210 nan 0.000 0.451 331 K N 2.905 123.300 120.400 -0.008 0.000 2.469 331 K HA 0.617 4.937 4.320 0.000 0.000 0.268 331 K C -1.007 175.590 176.600 -0.005 0.000 1.027 331 K CA -0.844 55.440 56.287 -0.006 0.000 0.893 331 K CB 1.469 33.965 32.500 -0.005 0.000 1.460 331 K HN 0.287 nan 8.250 nan 0.000 0.449 332 D N -1.159 119.239 120.400 -0.004 0.000 2.907 332 D HA -0.150 4.490 4.640 0.000 0.000 0.226 332 D C -1.074 175.225 176.300 -0.001 0.000 1.141 332 D CA 1.558 55.557 54.000 -0.002 0.000 0.779 332 D CB -1.404 39.396 40.800 -0.000 0.000 1.095 332 D HN 0.768 nan 8.370 nan 0.000 0.430 333 A N 0.651 123.469 122.820 -0.003 0.000 2.508 333 A HA 0.574 4.894 4.320 0.000 0.000 0.336 333 A C 0.162 177.744 177.584 -0.002 0.000 1.360 333 A CA -0.551 51.484 52.037 -0.003 0.000 0.841 333 A CB 0.622 19.617 19.000 -0.007 0.000 1.136 333 A HN 0.045 nan 8.150 nan 0.000 0.489 334 E N 1.618 121.818 120.200 0.000 0.000 3.351 334 E HA 0.335 4.685 4.350 0.000 0.000 0.220 334 E C -1.092 175.510 176.600 0.003 0.000 1.150 334 E CA 0.105 56.505 56.400 0.001 0.000 1.359 334 E CB 0.496 30.196 29.700 0.001 0.000 1.365 334 E HN 0.701 nan 8.360 nan 0.000 0.434 335 E N 1.273 121.474 120.200 0.001 0.000 2.522 335 E HA 0.344 4.694 4.350 0.000 0.000 0.315 335 E C -1.767 174.834 176.600 0.001 0.000 0.917 335 E CA -0.586 55.816 56.400 0.004 0.000 0.796 335 E CB 1.608 31.312 29.700 0.007 0.000 1.323 335 E HN -0.010 nan 8.360 nan 0.000 0.397 336 L N 3.727 124.951 121.223 0.001 0.000 3.138 336 L HA 0.194 4.534 4.340 0.000 0.000 0.248 336 L C 0.127 176.997 176.870 0.000 0.000 0.954 336 L CA 0.284 55.122 54.840 -0.002 0.000 1.147 336 L CB 0.796 42.849 42.059 -0.009 0.000 1.648 336 L HN 0.703 nan 8.230 nan 0.000 0.567 337 K N 2.317 122.721 120.400 0.006 0.000 7.382 337 K HA -0.235 4.085 4.320 0.000 0.000 0.476 337 K C -0.045 176.563 176.600 0.013 0.000 0.371 337 K CA 2.400 58.694 56.287 0.011 0.000 1.942 337 K CB -1.033 31.471 32.500 0.006 0.000 0.717 337 K HN 0.422 nan 8.250 nan 0.000 0.835 338 V N 1.420 121.339 119.914 0.008 0.000 3.017 338 V HA 0.212 4.332 4.120 0.000 0.000 0.354 338 V C 0.076 176.174 176.094 0.006 0.000 1.389 338 V CA 0.137 62.442 62.300 0.009 0.000 1.163 338 V CB 0.419 32.246 31.823 0.007 0.000 1.178 338 V HN 0.456 nan 8.190 nan 0.000 0.547 339 K N 0.672 121.076 120.400 0.006 0.000 2.140 339 K HA -0.340 3.980 4.320 0.000 0.000 0.322 339 K C 1.030 177.630 176.600 0.001 0.000 1.645 339 K CA 1.196 57.486 56.287 0.004 0.000 0.779 339 K CB -0.615 31.889 32.500 0.006 0.000 0.959 339 K HN 0.292 nan 8.250 nan 0.000 0.857 340 E N -0.990 119.211 120.200 0.001 0.000 3.679 340 E HA -0.375 3.975 4.350 0.000 0.000 0.309 340 E C 0.677 177.275 176.600 -0.003 0.000 1.318 340 E CA 3.406 59.805 56.400 -0.001 0.000 1.822 340 E CB -1.477 28.223 29.700 -0.001 0.000 1.689 340 E HN 0.927 nan 8.360 nan 0.000 0.355 341 T N -1.583 112.967 114.554 -0.007 0.000 5.358 341 T HA -0.085 4.265 4.350 0.000 0.000 0.267 341 T C -0.347 174.346 174.700 -0.012 0.000 2.217 341 T CA 0.576 62.670 62.100 -0.009 0.000 3.803 341 T CB -0.577 68.286 68.868 -0.009 0.000 0.254 341 T HN 0.355 nan 8.240 nan 0.000 0.400 342 D N 1.577 121.972 120.400 -0.009 0.000 2.399 342 D HA 0.501 5.141 4.640 0.000 0.000 0.241 342 D C 1.177 177.470 176.300 -0.013 0.000 1.133 342 D CA 0.466 54.460 54.000 -0.010 0.000 0.890 342 D CB 0.384 41.182 40.800 -0.004 0.000 1.201 342 D HN 0.259 nan 8.370 nan 0.000 0.432 343 R N 1.182 121.672 120.500 -0.016 0.000 3.872 343 R HA -0.272 4.068 4.340 0.000 0.000 0.377 343 R C 1.660 177.945 176.300 -0.025 0.000 0.628 343 R CA 1.492 57.580 56.100 -0.021 0.000 1.612 343 R CB -1.650 28.638 30.300 -0.019 0.000 2.008 343 R HN 0.630 nan 8.270 nan 0.000 0.414 344 I N 2.204 122.760 120.570 -0.023 0.000 2.353 344 I HA -0.269 3.901 4.170 0.000 0.000 0.248 344 I C 2.711 178.813 176.117 -0.025 0.000 1.119 344 I CA 1.842 63.128 61.300 -0.023 0.000 1.417 344 I CB -0.366 37.623 38.000 -0.019 0.000 1.078 344 I HN 0.366 nan 8.210 nan 0.000 0.421 345 Q N 0.913 120.697 119.800 -0.027 0.000 2.224 345 Q HA -0.124 4.216 4.340 0.000 0.000 0.203 345 Q C 2.058 178.034 176.000 -0.040 0.000 0.970 345 Q CA 1.747 57.531 55.803 -0.032 0.000 0.865 345 Q CB -0.529 28.189 28.738 -0.033 0.000 0.922 345 Q HN 0.422 nan 8.270 nan 0.000 0.445 346 V N 1.076 120.964 119.914 -0.043 0.000 2.453 346 V HA -0.157 3.963 4.120 0.000 0.000 0.247 346 V C 2.481 178.551 176.094 -0.040 0.000 1.048 346 V CA 1.217 63.486 62.300 -0.051 0.000 1.049 346 V CB -0.365 31.428 31.823 -0.050 0.000 0.672 346 V HN 0.173 nan 8.190 nan 0.000 0.457 347 V N 0.634 120.529 119.914 -0.033 0.000 2.427 347 V HA -0.182 3.938 4.120 0.000 0.000 0.248 347 V C 2.752 178.830 176.094 -0.027 0.000 1.051 347 V CA 1.822 64.105 62.300 -0.028 0.000 1.048 347 V CB -1.090 30.717 31.823 -0.026 0.000 0.666 347 V HN 0.530 nan 8.190 nan 0.000 0.456 348 A N 0.219 123.023 122.820 -0.027 0.000 1.858 348 A HA -0.238 4.082 4.320 0.000 0.000 0.216 348 A C 2.025 179.593 177.584 -0.026 0.000 1.190 348 A CA 1.998 54.020 52.037 -0.024 0.000 0.617 348 A CB -0.642 18.345 19.000 -0.022 0.000 0.827 348 A HN 0.529 nan 8.150 nan 0.000 0.443 349 D N 0.040 120.421 120.400 -0.032 0.000 2.178 349 D HA -0.020 4.620 4.640 0.000 0.000 0.202 349 D C 2.138 178.418 176.300 -0.034 0.000 0.974 349 D CA 1.378 55.358 54.000 -0.034 0.000 0.841 349 D CB -0.324 40.449 40.800 -0.045 0.000 0.953 349 D HN 0.446 nan 8.370 nan 0.000 0.478 350 A N 0.515 123.314 122.820 -0.035 0.000 1.929 350 A HA -0.028 4.292 4.320 0.000 0.000 0.216 350 A C 2.325 179.886 177.584 -0.039 0.000 1.176 350 A CA 0.648 52.665 52.037 -0.034 0.000 0.628 350 A CB -0.522 18.462 19.000 -0.027 0.000 0.816 350 A HN 0.161 nan 8.150 nan 0.000 0.444 351 L N -0.936 120.266 121.223 -0.035 0.000 2.209 351 L HA -0.054 4.286 4.340 0.000 0.000 0.207 351 L C 2.129 178.974 176.870 -0.042 0.000 1.094 351 L CA 0.907 55.725 54.840 -0.038 0.000 0.790 351 L CB -0.384 41.660 42.059 -0.025 0.000 0.932 351 L HN 0.441 nan 8.230 nan 0.000 0.447 352 N N -0.590 118.093 118.700 -0.029 0.000 2.244 352 N HA -0.171 4.569 4.740 0.000 0.000 0.183 352 N C 1.973 177.472 175.510 -0.019 0.000 1.016 352 N CA 1.283 54.324 53.050 -0.015 0.000 0.866 352 N CB 0.075 38.558 38.487 -0.007 0.000 0.980 352 N HN 0.274 nan 8.380 nan 0.000 0.430 353 S N 0.065 115.740 115.700 -0.041 0.000 2.428 353 S HA -0.064 4.406 4.470 0.000 0.000 0.230 353 S C 1.871 176.354 174.600 -0.195 0.000 1.014 353 S CA 0.617 58.786 58.200 -0.053 0.000 0.957 353 S CB -0.124 63.052 63.200 -0.040 0.000 0.784 353 S HN 0.163 nan 8.310 nan 0.000 0.499 354 M N 1.227 120.693 119.600 -0.224 0.000 2.254 354 M HA 0.230 4.710 4.480 0.000 0.000 0.265 354 M C 1.544 177.540 176.300 -0.508 0.000 1.066 354 M CA 1.419 56.492 55.300 -0.378 0.000 1.123 354 M CB 0.033 32.526 32.600 -0.178 0.000 1.388 354 M HN 0.634 nan 8.290 nan 0.000 0.425 355 G N -1.206 107.493 108.800 -0.169 0.000 2.174 355 G HA2 0.073 4.033 3.960 0.000 0.000 0.140 355 G HA3 0.073 4.033 3.960 0.000 0.000 0.140 355 G C 0.034 174.964 174.900 0.051 0.000 1.031 355 G CA -0.220 44.920 45.100 0.067 0.000 0.728 355 G HN 0.699 nan 8.290 nan 0.000 0.496 356 A N -0.268 122.557 122.820 0.008 0.000 2.246 356 A HA 0.692 5.012 4.320 0.000 0.000 0.291 356 A C -0.201 177.391 177.584 0.014 0.000 1.103 356 A CA -0.027 52.016 52.037 0.009 0.000 0.844 356 A CB 0.794 19.791 19.000 -0.005 0.000 1.136 356 A HN 0.176 nan 8.150 nan 0.000 0.500 357 D N 0.579 120.984 120.400 0.010 0.000 2.432 357 D HA 0.510 5.150 4.640 0.000 0.000 0.265 357 D C -1.464 174.837 176.300 0.002 0.000 1.160 357 D CA 0.110 54.115 54.000 0.008 0.000 0.911 357 D CB 0.256 41.062 40.800 0.010 0.000 1.052 357 D HN 0.327 nan 8.370 nan 0.000 0.508 358 I N 1.581 122.151 120.570 -0.001 0.000 2.436 358 I HA 0.206 4.376 4.170 0.000 0.000 0.289 358 I C -0.057 176.056 176.117 -0.006 0.000 1.010 358 I CA -0.351 60.945 61.300 -0.006 0.000 1.098 358 I CB 2.335 40.329 38.000 -0.010 0.000 1.266 358 I HN -0.007 nan 8.210 nan 0.000 0.434 359 T N 7.016 121.567 114.554 -0.006 0.000 2.874 359 T HA 0.357 4.707 4.350 0.000 0.000 0.321 359 T C -2.564 172.131 174.700 -0.008 0.000 1.075 359 T CA -1.391 60.705 62.100 -0.006 0.000 0.966 359 T CB 0.723 69.588 68.868 -0.004 0.000 1.001 359 T HN 0.262 nan 8.240 nan 0.000 0.476 360 P HA 0.182 nan 4.420 nan 0.000 0.271 360 P C 0.162 177.456 177.300 -0.010 0.000 1.226 360 P CA -0.122 62.971 63.100 -0.012 0.000 0.765 360 P CB 0.593 32.285 31.700 -0.014 0.000 0.835 361 T N -0.389 114.160 114.554 -0.009 0.000 2.844 361 T HA 0.576 4.926 4.350 0.000 0.000 0.274 361 T C 1.421 176.117 174.700 -0.007 0.000 0.991 361 T CA -0.236 61.860 62.100 -0.007 0.000 0.983 361 T CB 0.586 69.450 68.868 -0.006 0.000 1.310 361 T HN 0.204 nan 8.240 nan 0.000 0.596 362 A N -0.048 122.768 122.820 -0.006 0.000 1.968 362 A HA 0.018 4.338 4.320 0.000 0.000 0.217 362 A C 1.885 179.466 177.584 -0.005 0.000 1.169 362 A CA 1.378 53.411 52.037 -0.005 0.000 0.638 362 A CB -0.888 18.109 19.000 -0.004 0.000 0.812 362 A HN 0.812 nan 8.150 nan 0.000 0.446 363 D N -1.479 118.918 120.400 -0.005 0.000 2.214 363 D HA 0.256 4.896 4.640 0.000 0.000 0.217 363 D C 1.474 177.770 176.300 -0.007 0.000 0.973 363 D CA 1.641 55.638 54.000 -0.005 0.000 0.880 363 D CB 0.070 40.867 40.800 -0.005 0.000 1.031 363 D HN 0.414 nan 8.370 nan 0.000 0.468 364 G N -0.462 108.333 108.800 -0.008 0.000 3.551 364 G HA2 0.516 4.476 3.960 0.000 0.000 0.174 364 G HA3 0.516 4.476 3.960 0.000 0.000 0.174 364 G C -0.931 173.962 174.900 -0.011 0.000 1.280 364 G CA 0.115 45.209 45.100 -0.011 0.000 1.236 364 G HN 0.187 nan 8.290 nan 0.000 0.731 365 M N -0.466 119.127 119.600 -0.012 0.000 2.520 365 M HA 0.737 5.217 4.480 0.000 0.000 0.280 365 M C -2.027 174.266 176.300 -0.010 0.000 1.232 365 M CA -0.756 54.537 55.300 -0.011 0.000 0.892 365 M CB 2.452 35.044 32.600 -0.014 0.000 1.728 365 M HN 0.235 nan 8.290 nan 0.000 0.475 366 I N 2.955 123.520 120.570 -0.008 0.000 2.389 366 I HA 0.520 4.690 4.170 0.000 0.000 0.288 366 I C -1.204 174.910 176.117 -0.006 0.000 0.999 366 I CA -0.714 60.582 61.300 -0.007 0.000 1.129 366 I CB 1.800 39.797 38.000 -0.005 0.000 1.288 366 I HN 0.603 nan 8.210 nan 0.000 0.444 367 I N 6.605 127.171 120.570 -0.006 0.000 2.493 367 I HA 0.480 4.650 4.170 0.000 0.000 0.298 367 I C -0.208 175.907 176.117 -0.002 0.000 0.998 367 I CA -0.512 60.785 61.300 -0.005 0.000 1.137 367 I CB 1.608 39.604 38.000 -0.007 0.000 1.310 367 I HN 0.435 nan 8.210 nan 0.000 0.445 368 K N 4.343 124.743 120.400 0.001 0.000 2.507 368 K HA 0.672 4.992 4.320 0.000 0.000 0.251 368 K C -0.196 176.407 176.600 0.005 0.000 0.943 368 K CA -0.088 56.200 56.287 0.003 0.000 0.794 368 K CB 1.778 34.280 32.500 0.003 0.000 1.188 368 K HN 0.919 nan 8.250 nan 0.000 0.428 369 G N 2.979 111.782 108.800 0.005 0.000 2.877 369 G HA2 -0.275 3.685 3.960 0.000 0.000 0.279 369 G HA3 -0.275 3.685 3.960 0.000 0.000 0.279 369 G C -1.079 173.826 174.900 0.009 0.000 1.431 369 G CA -0.370 44.735 45.100 0.007 0.000 0.883 369 G HN 0.672 nan 8.290 nan 0.000 0.547 370 K N 0.402 120.809 120.400 0.011 0.000 2.267 370 K HA 0.532 4.852 4.320 0.000 0.000 0.282 370 K C 0.168 176.779 176.600 0.018 0.000 1.078 370 K CA -0.213 56.083 56.287 0.014 0.000 0.903 370 K CB 0.276 32.785 32.500 0.014 0.000 1.111 370 K HN 0.524 nan 8.250 nan 0.000 0.475 371 S N 2.242 117.954 115.700 0.020 0.000 2.585 371 S HA 0.285 4.755 4.470 0.000 0.000 0.277 371 S C 0.878 175.498 174.600 0.033 0.000 1.241 371 S CA -0.660 57.557 58.200 0.028 0.000 1.041 371 S CB 1.775 64.992 63.200 0.027 0.000 0.987 371 S HN 0.762 nan 8.310 nan 0.000 0.512 372 A N 2.113 124.960 122.820 0.046 0.000 1.898 372 A HA 0.383 4.703 4.320 0.000 0.000 0.214 372 A C 0.415 178.035 177.584 0.059 0.000 1.183 372 A CA 0.430 52.497 52.037 0.051 0.000 0.622 372 A CB -0.831 18.202 19.000 0.055 0.000 0.824 372 A HN 0.839 nan 8.150 nan 0.000 0.444 373 L N 0.018 121.289 121.223 0.080 0.000 0.735 373 L HA -0.171 4.169 4.340 0.000 0.000 0.364 373 L C 0.124 177.050 176.870 0.093 0.000 1.004 373 L CA 0.282 55.151 54.840 0.049 0.000 1.222 373 L CB -1.217 40.843 42.059 0.002 0.000 0.325 373 L HN 0.877 nan 8.230 nan 0.000 0.197 374 H N 1.552 120.629 119.070 0.012 0.000 3.471 374 H HA 0.704 5.260 4.556 0.000 0.000 0.318 374 H C 0.278 175.614 175.328 0.013 0.000 1.676 374 H CA -0.345 55.710 56.048 0.012 0.000 1.293 374 H CB 1.212 30.980 29.762 0.010 0.000 1.738 374 H HN 0.629 nan 8.280 nan 0.000 0.690 375 G N -0.375 108.502 108.800 0.129 0.000 2.406 375 G HA2 0.482 4.442 3.960 0.000 0.000 0.251 375 G HA3 0.482 4.442 3.960 0.000 0.000 0.251 375 G C -0.782 174.108 174.900 -0.018 0.000 1.271 375 G CA 0.313 45.444 45.100 0.052 0.000 0.859 375 G HN 0.789 nan 8.290 nan 0.000 0.540 376 A N 2.953 125.750 122.820 -0.037 0.000 2.566 376 A HA 0.717 5.037 4.320 0.000 0.000 0.297 376 A C -0.247 177.332 177.584 -0.008 0.000 1.059 376 A CA -0.818 51.196 52.037 -0.038 0.000 0.691 376 A CB 1.406 20.347 19.000 -0.099 0.000 1.282 376 A HN 0.650 nan 8.150 nan 0.000 0.401 377 R N 1.131 121.634 120.500 0.005 0.000 2.202 377 R HA 0.539 4.879 4.340 0.000 0.000 0.334 377 R C -1.073 175.237 176.300 0.016 0.000 1.036 377 R CA -0.256 55.854 56.100 0.016 0.000 0.878 377 R CB 1.321 31.635 30.300 0.024 0.000 1.067 377 R HN 0.474 nan 8.270 nan 0.000 0.457 378 V N 4.544 124.472 119.914 0.024 0.000 2.628 378 V HA 0.285 4.405 4.120 0.000 0.000 0.306 378 V C -0.194 175.936 176.094 0.060 0.000 1.045 378 V CA -1.103 61.214 62.300 0.027 0.000 0.905 378 V CB 1.915 33.748 31.823 0.016 0.000 0.997 378 V HN 0.804 nan 8.190 nan 0.000 0.436 379 N N 1.667 120.413 118.700 0.076 0.000 2.362 379 N HA 0.269 5.009 4.740 0.000 0.000 0.298 379 N C 0.453 176.064 175.510 0.169 0.000 1.048 379 N CA -0.067 53.085 53.050 0.170 0.000 0.858 379 N CB 2.171 40.818 38.487 0.267 0.000 1.218 379 N HN 0.684 nan 8.380 nan 0.000 0.488 380 T N -2.066 112.610 114.554 0.203 0.000 2.983 380 T HA 0.118 4.468 4.350 0.000 0.000 0.250 380 T C 0.350 175.206 174.700 0.259 0.000 1.037 380 T CA 0.033 62.224 62.100 0.151 0.000 1.142 380 T CB -0.549 68.366 68.868 0.079 0.000 0.876 380 T HN 0.406 nan 8.240 nan 0.000 0.455 381 F N 2.266 122.217 119.950 0.002 0.000 2.905 381 F HA 0.003 4.530 4.527 0.000 0.000 0.291 381 F C 1.488 177.293 175.800 0.010 0.000 1.002 381 F CA 1.018 59.021 58.000 0.005 0.000 0.978 381 F CB -1.584 37.417 39.000 0.002 0.000 1.036 381 F HN 0.738 nan 8.300 nan 0.000 0.820 382 G N -0.898 107.945 108.800 0.072 0.000 2.299 382 G HA2 -0.307 3.653 3.960 0.000 0.000 0.237 382 G HA3 -0.307 3.653 3.960 0.000 0.000 0.237 382 G C 0.061 175.014 174.900 0.088 0.000 1.027 382 G CA 0.061 45.198 45.100 0.061 0.000 0.619 382 G HN 0.589 nan 8.290 nan 0.000 0.513 383 D N 0.980 121.429 120.400 0.082 0.000 2.390 383 D HA 0.379 5.019 4.640 0.000 0.000 0.249 383 D C 1.836 178.140 176.300 0.008 0.000 1.144 383 D CA 0.050 54.067 54.000 0.030 0.000 0.880 383 D CB 0.322 41.111 40.800 -0.018 0.000 1.182 383 D HN 0.549 nan 8.370 nan 0.000 0.451 384 H N 2.972 122.019 119.070 -0.038 0.000 2.525 384 H HA 0.133 4.689 4.556 0.000 0.000 0.275 384 H C 1.414 176.637 175.328 -0.175 0.000 0.984 384 H CA 0.189 56.169 56.048 -0.113 0.000 1.264 384 H CB 0.271 29.972 29.762 -0.102 0.000 1.432 384 H HN 0.245 nan 8.280 nan 0.000 0.549 385 R N 0.633 120.834 120.500 -0.499 0.000 2.075 385 R HA 0.026 4.366 4.340 0.000 0.000 0.232 385 R C 2.473 178.707 176.300 -0.109 0.000 1.126 385 R CA 0.934 56.905 56.100 -0.214 0.000 0.963 385 R CB -0.106 30.083 30.300 -0.186 0.000 0.858 385 R HN 0.237 nan 8.270 nan 0.000 0.435 386 I N -0.352 120.150 120.570 -0.113 0.000 2.252 386 I HA -0.118 4.052 4.170 0.000 0.000 0.245 386 I C 2.232 178.296 176.117 -0.088 0.000 1.102 386 I CA 1.751 63.014 61.300 -0.063 0.000 1.385 386 I CB -1.505 36.478 38.000 -0.029 0.000 1.064 386 I HN 0.304 nan 8.210 nan 0.000 0.414 387 G N 0.413 109.135 108.800 -0.130 0.000 2.418 387 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 387 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 387 G C 1.752 176.475 174.900 -0.294 0.000 1.158 387 G CA 0.398 45.414 45.100 -0.140 0.000 0.771 387 G HN 0.252 nan 8.290 nan 0.000 0.545 388 M N -0.268 118.963 119.600 -0.616 0.000 2.349 388 M HA 0.185 4.665 4.480 0.000 0.000 0.266 388 M C 2.510 178.504 176.300 -0.511 0.000 1.076 388 M CA 0.734 55.374 55.300 -1.100 0.000 1.126 388 M CB -0.154 31.122 32.600 -2.205 0.000 1.392 388 M HN 0.313 nan 8.290 nan 0.000 0.440 389 M N 0.393 119.886 119.600 -0.178 0.000 2.077 389 M HA -0.170 4.310 4.480 0.000 0.000 0.261 389 M C 2.080 178.396 176.300 0.027 0.000 1.070 389 M CA 2.246 57.591 55.300 0.075 0.000 1.125 389 M CB -0.257 32.400 32.600 0.095 0.000 1.339 389 M HN 0.322 nan 8.290 nan 0.000 0.409 390 T N -1.626 112.925 114.554 -0.005 0.000 3.055 390 T HA 0.175 4.525 4.350 0.000 0.000 0.265 390 T C 1.721 176.447 174.700 0.044 0.000 1.111 390 T CA 0.759 62.869 62.100 0.016 0.000 1.118 390 T CB -0.574 68.301 68.868 0.012 0.000 0.909 390 T HN 0.444 nan 8.240 nan 0.000 0.501 391 A N 2.290 125.143 122.820 0.055 0.000 1.898 391 A HA 0.160 4.480 4.320 0.000 0.000 0.216 391 A C 2.287 179.938 177.584 0.112 0.000 1.181 391 A CA 1.435 53.554 52.037 0.136 0.000 0.620 391 A CB -0.680 18.459 19.000 0.230 0.000 0.819 391 A HN 0.777 nan 8.150 nan 0.000 0.442 392 I N -3.305 117.319 120.570 0.091 0.000 3.059 392 I HA 0.273 4.443 4.170 0.000 0.000 0.270 392 I C 2.037 178.191 176.117 0.063 0.000 1.238 392 I CA 1.231 62.579 61.300 0.081 0.000 1.478 392 I CB -0.066 37.988 38.000 0.089 0.000 1.097 392 I HN 0.099 nan 8.210 nan 0.000 0.455 393 A N 1.236 124.087 122.820 0.052 0.000 2.066 393 A HA 0.274 4.594 4.320 0.000 0.000 0.218 393 A C 2.474 180.074 177.584 0.027 0.000 1.157 393 A CA 1.119 53.175 52.037 0.033 0.000 0.670 393 A CB -0.837 18.175 19.000 0.020 0.000 0.804 393 A HN 0.568 nan 8.150 nan 0.000 0.453 394 A N -0.062 122.780 122.820 0.037 0.000 2.015 394 A HA 0.071 4.391 4.320 0.000 0.000 0.219 394 A C 1.948 179.550 177.584 0.030 0.000 1.163 394 A CA 1.139 53.196 52.037 0.033 0.000 0.646 394 A CB -0.519 18.510 19.000 0.049 0.000 0.806 394 A HN 0.479 nan 8.150 nan 0.000 0.448 395 L N -1.231 120.012 121.223 0.033 0.000 2.275 395 L HA -0.083 4.257 4.340 0.000 0.000 0.215 395 L C 1.982 178.864 176.870 0.020 0.000 1.119 395 L CA 0.262 55.116 54.840 0.022 0.000 0.790 395 L CB -0.361 41.713 42.059 0.026 0.000 0.919 395 L HN 0.245 nan 8.230 nan 0.000 0.443 396 L N -0.953 120.285 121.223 0.024 0.000 2.446 396 L HA 0.094 4.434 4.340 0.000 0.000 0.219 396 L C 0.852 177.738 176.870 0.025 0.000 1.116 396 L CA 0.599 55.454 54.840 0.024 0.000 0.844 396 L CB -0.039 42.035 42.059 0.025 0.000 0.970 396 L HN -0.115 nan 8.230 nan 0.000 0.457 397 V N -0.008 119.921 119.914 0.025 0.000 2.637 397 V HA 0.156 4.276 4.120 0.000 0.000 0.296 397 V C 1.398 177.512 176.094 0.032 0.000 1.046 397 V CA 0.492 62.811 62.300 0.032 0.000 1.066 397 V CB 0.853 32.694 31.823 0.029 0.000 0.968 397 V HN 0.314 nan 8.190 nan 0.000 0.483 398 A N 3.460 126.303 122.820 0.039 0.000 1.887 398 A HA -0.006 4.314 4.320 0.000 0.000 0.212 398 A C 1.685 179.288 177.584 0.031 0.000 1.198 398 A CA 1.090 53.146 52.037 0.032 0.000 0.628 398 A CB -0.124 18.896 19.000 0.033 0.000 0.847 398 A HN 0.917 nan 8.150 nan 0.000 0.449 399 D N -1.428 118.995 120.400 0.038 0.000 2.531 399 D HA 0.164 4.804 4.640 0.000 0.000 0.263 399 D C 1.254 177.576 176.300 0.037 0.000 1.057 399 D CA 0.800 54.820 54.000 0.033 0.000 0.909 399 D CB -0.873 39.945 40.800 0.029 0.000 1.236 399 D HN 0.275 nan 8.370 nan 0.000 0.494 400 G N -0.118 108.713 108.800 0.052 0.000 2.516 400 G HA2 0.314 4.274 3.960 0.000 0.000 0.276 400 G HA3 0.314 4.274 3.960 0.000 0.000 0.276 400 G C -0.348 174.576 174.900 0.040 0.000 1.390 400 G CA -0.110 45.023 45.100 0.055 0.000 1.050 400 G HN 0.016 nan 8.290 nan 0.000 0.519 401 E N -1.167 119.056 120.200 0.039 0.000 2.256 401 E HA 0.461 4.811 4.350 0.000 0.000 0.268 401 E C -1.070 175.544 176.600 0.024 0.000 0.877 401 E CA -0.537 55.880 56.400 0.027 0.000 0.757 401 E CB 2.078 31.792 29.700 0.023 0.000 1.183 401 E HN 0.129 nan 8.360 nan 0.000 0.418 402 V N 2.957 122.883 119.914 0.020 0.000 2.398 402 V HA 0.373 4.493 4.120 0.000 0.000 0.286 402 V C 0.134 176.241 176.094 0.021 0.000 1.026 402 V CA -0.746 61.564 62.300 0.017 0.000 0.868 402 V CB 1.578 33.411 31.823 0.018 0.000 0.982 402 V HN 0.556 nan 8.190 nan 0.000 0.443 403 E N 3.436 123.649 120.200 0.021 0.000 2.183 403 E HA 0.668 5.018 4.350 0.000 0.000 0.271 403 E C -1.493 175.126 176.600 0.031 0.000 0.919 403 E CA -0.603 55.811 56.400 0.022 0.000 0.781 403 E CB 1.832 31.544 29.700 0.020 0.000 1.140 403 E HN 0.583 nan 8.360 nan 0.000 0.402 404 L N 4.923 126.167 121.223 0.035 0.000 2.349 404 L HA 0.378 4.718 4.340 0.000 0.000 0.278 404 L C -0.022 176.871 176.870 0.039 0.000 0.996 404 L CA -0.071 54.799 54.840 0.050 0.000 0.825 404 L CB 1.487 43.593 42.059 0.078 0.000 1.243 404 L HN 0.701 nan 8.230 nan 0.000 0.412 405 D N 3.207 123.634 120.400 0.046 0.000 2.154 405 D HA 0.031 4.671 4.640 0.000 0.000 0.211 405 D C 0.209 176.522 176.300 0.022 0.000 0.977 405 D CA 1.032 55.051 54.000 0.033 0.000 0.869 405 D CB 0.321 41.149 40.800 0.046 0.000 1.022 405 D HN 0.426 nan 8.370 nan 0.000 0.461 406 R N 1.399 121.916 120.500 0.029 0.000 3.657 406 R HA 0.392 4.732 4.340 0.000 0.000 0.220 406 R C 0.378 176.704 176.300 0.043 0.000 1.548 406 R CA -0.179 55.927 56.100 0.011 0.000 1.465 406 R CB 0.733 31.018 30.300 -0.026 0.000 1.330 406 R HN 0.065 nan 8.270 nan 0.000 0.707 407 A N 1.165 124.020 122.820 0.059 0.000 2.167 407 A HA -0.094 4.226 4.320 0.000 0.000 0.214 407 A C 1.912 179.573 177.584 0.127 0.000 1.151 407 A CA 0.482 52.593 52.037 0.124 0.000 0.735 407 A CB -0.057 19.020 19.000 0.128 0.000 0.802 407 A HN 0.526 nan 8.150 nan 0.000 0.467 408 E N 0.632 120.873 120.200 0.068 0.000 2.153 408 E HA -0.161 4.189 4.350 0.000 0.000 0.194 408 E C 1.971 178.602 176.600 0.052 0.000 0.988 408 E CA 1.013 57.447 56.400 0.057 0.000 0.811 408 E CB -0.163 29.552 29.700 0.024 0.000 0.746 408 E HN 0.538 nan 8.360 nan 0.000 0.466 409 A N 0.827 123.673 122.820 0.044 0.000 2.070 409 A HA -0.125 4.195 4.320 0.000 0.000 0.220 409 A C 2.111 179.724 177.584 0.048 0.000 1.159 409 A CA 0.774 52.837 52.037 0.044 0.000 0.656 409 A CB -0.487 18.543 19.000 0.049 0.000 0.800 409 A HN 0.283 nan 8.150 nan 0.000 0.453 410 I N 0.172 120.760 120.570 0.031 0.000 2.361 410 I HA -0.264 3.906 4.170 0.000 0.000 0.251 410 I C 1.478 177.590 176.117 -0.009 0.000 1.133 410 I CA 1.318 62.595 61.300 -0.038 0.000 1.413 410 I CB -0.389 37.544 38.000 -0.111 0.000 1.073 410 I HN 0.350 nan 8.210 nan 0.000 0.424 411 N N -0.298 118.425 118.700 0.038 0.000 2.609 411 N HA -0.104 4.636 4.740 0.000 0.000 0.190 411 N C 1.438 176.942 175.510 -0.010 0.000 1.157 411 N CA 0.911 53.988 53.050 0.046 0.000 0.918 411 N CB -0.134 38.392 38.487 0.064 0.000 0.978 411 N HN 0.299 nan 8.380 nan 0.000 0.448 412 T N -1.310 113.203 114.554 -0.069 0.000 2.777 412 T HA -0.117 4.233 4.350 0.000 0.000 0.266 412 T C 2.060 176.633 174.700 -0.213 0.000 1.040 412 T CA 1.577 63.586 62.100 -0.152 0.000 1.141 412 T CB -0.125 68.610 68.868 -0.222 0.000 0.868 412 T HN 0.451 nan 8.240 nan 0.000 0.444 413 S N -1.313 114.236 115.700 -0.252 0.000 2.670 413 S HA 0.224 4.694 4.470 0.000 0.000 0.241 413 S C 0.288 174.854 174.600 -0.057 0.000 1.077 413 S CA -0.674 57.411 58.200 -0.192 0.000 0.899 413 S CB -0.046 62.990 63.200 -0.273 0.000 0.835 413 S HN 0.510 nan 8.310 nan 0.000 0.481 414 Y N 3.321 123.567 120.300 -0.090 0.000 2.787 414 Y HA 0.423 4.973 4.550 0.000 0.000 0.352 414 Y C -2.224 173.697 175.900 0.035 0.000 1.027 414 Y CA -2.337 55.759 58.100 -0.005 0.000 1.219 414 Y CB 1.875 40.316 38.460 -0.032 0.000 1.110 414 Y HN 0.181 nan 8.280 nan 0.000 0.614 415 P HA -0.065 nan 4.420 nan 0.000 0.222 415 P C 0.614 178.081 177.300 0.279 0.000 1.153 415 P CA 1.015 64.247 63.100 0.220 0.000 0.798 415 P CB 0.525 32.307 31.700 0.137 0.000 0.796 416 S N -1.073 114.867 115.700 0.400 0.000 2.552 416 S HA 0.219 4.689 4.470 0.000 0.000 0.246 416 S C 0.723 175.484 174.600 0.268 0.000 1.019 416 S CA -0.658 57.742 58.200 0.333 0.000 1.045 416 S CB -1.171 62.211 63.200 0.304 0.000 0.784 416 S HN 0.048 nan 8.310 nan 0.000 0.453 417 F N 0.975 120.869 119.950 -0.093 0.000 2.128 417 F HA 0.025 4.552 4.527 0.000 0.000 0.295 417 F C 1.298 176.932 175.800 -0.277 0.000 1.100 417 F CA 1.534 59.197 58.000 -0.562 0.000 1.260 417 F CB -0.074 38.425 39.000 -0.835 0.000 1.009 417 F HN 0.336 nan 8.300 nan 0.000 0.476 418 F N 0.560 120.479 119.950 -0.051 0.000 2.325 418 F HA -0.110 4.417 4.527 0.000 0.000 0.299 418 F C 1.876 177.620 175.800 -0.093 0.000 1.090 418 F CA 1.045 58.978 58.000 -0.111 0.000 1.392 418 F CB -0.431 38.578 39.000 0.015 0.000 1.053 418 F HN -0.029 nan 8.300 nan 0.000 0.521 419 D N -0.122 120.350 120.400 0.119 0.000 2.183 419 D HA -0.138 4.503 4.640 0.000 0.000 0.203 419 D C 1.739 178.028 176.300 -0.018 0.000 0.969 419 D CA 1.071 55.111 54.000 0.067 0.000 0.842 419 D CB -0.126 40.729 40.800 0.091 0.000 0.957 419 D HN 0.092 nan 8.370 nan 0.000 0.484 420 D N -0.319 120.032 120.400 -0.082 0.000 2.162 420 D HA -0.065 4.575 4.640 0.000 0.000 0.203 420 D C 1.982 178.066 176.300 -0.360 0.000 0.967 420 D CA 0.247 54.113 54.000 -0.223 0.000 0.840 420 D CB -0.100 40.560 40.800 -0.232 0.000 0.972 420 D HN 0.146 nan 8.370 nan 0.000 0.482 421 L N 1.168 122.224 121.223 -0.279 0.000 2.093 421 L HA -0.091 4.249 4.340 0.000 0.000 0.208 421 L C 1.934 178.715 176.870 -0.147 0.000 1.085 421 L CA 1.556 56.278 54.840 -0.198 0.000 0.755 421 L CB -0.137 41.810 42.059 -0.187 0.000 0.904 421 L HN -0.160 nan 8.230 nan 0.000 0.435 422 E N -0.982 119.164 120.200 -0.090 0.000 2.204 422 E HA -0.167 4.183 4.350 0.000 0.000 0.194 422 E C 2.287 178.855 176.600 -0.054 0.000 0.989 422 E CA 1.103 57.464 56.400 -0.066 0.000 0.824 422 E CB -0.021 29.695 29.700 0.028 0.000 0.756 422 E HN 0.476 nan 8.360 nan 0.000 0.477 423 S N 0.040 115.701 115.700 -0.066 0.000 2.428 423 S HA 0.029 4.499 4.470 0.000 0.000 0.230 423 S C 1.930 176.490 174.600 -0.066 0.000 1.014 423 S CA 0.263 58.438 58.200 -0.042 0.000 0.957 423 S CB 0.101 63.258 63.200 -0.071 0.000 0.784 423 S HN 0.154 nan 8.310 nan 0.000 0.499 424 L N 1.155 122.294 121.223 -0.141 0.000 2.162 424 L HA 0.085 4.425 4.340 0.000 0.000 0.205 424 L C 2.259 179.093 176.870 -0.060 0.000 1.086 424 L CA 1.005 55.773 54.840 -0.120 0.000 0.778 424 L CB -0.550 41.382 42.059 -0.213 0.000 0.928 424 L HN 0.441 nan 8.230 nan 0.000 0.446 425 I N -3.447 117.031 120.570 -0.154 0.000 2.830 425 I HA -0.186 3.984 4.170 0.000 0.000 0.263 425 I C 1.576 177.555 176.117 -0.230 0.000 1.230 425 I CA 1.567 62.720 61.300 -0.245 0.000 1.480 425 I CB -0.451 37.329 38.000 -0.367 0.000 1.095 425 I HN 0.203 nan 8.210 nan 0.000 0.455 426 H N 0.653 119.738 119.070 0.024 0.000 2.755 426 H HA 0.416 4.972 4.556 0.000 0.000 0.273 426 H C 1.484 176.852 175.328 0.066 0.000 1.055 426 H CA -0.195 55.882 56.048 0.050 0.000 1.191 426 H CB 0.505 30.279 29.762 0.019 0.000 1.536 426 H HN 0.437 nan 8.280 nan 0.000 0.529 427 G N 0.000 108.898 108.800 0.164 0.000 5.446 427 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 427 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 427 G CA 0.000 45.171 45.100 0.118 0.000 0.502 427 G HN 0.000 nan 8.290 nan 0.000 0.925