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 1t4p_1_B DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTT SSGNLHGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSCFG DATA SEQUENCE TKREGNHKPE TDYL 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.701 176.600 0.168 0.000 0.988 6 K CA 0.000 56.431 56.287 0.240 0.000 0.838 6 K CB 0.000 32.749 32.500 0.415 0.000 1.064 7 P HA 0.486 nan 4.420 nan 0.000 0.288 7 P C -0.764 176.445 177.300 -0.151 0.000 1.267 7 P CA -0.693 62.386 63.100 -0.036 0.000 0.815 7 P CB 0.760 32.446 31.700 -0.023 0.000 0.989 8 I N 2.081 122.530 120.570 -0.202 0.000 2.509 8 I HA 0.404 4.577 4.170 0.005 0.000 0.293 8 I C 0.084 176.088 176.117 -0.189 0.000 1.020 8 I CA -0.723 60.389 61.300 -0.313 0.000 1.088 8 I CB 1.701 39.381 38.000 -0.533 0.000 1.267 8 I HN 0.409 nan 8.210 nan 0.000 0.430 9 E N 5.410 125.517 120.200 -0.156 0.000 2.255 9 E HA 0.490 4.843 4.350 0.005 0.000 0.256 9 E C -1.397 175.163 176.600 -0.066 0.000 0.887 9 E CA -0.592 55.753 56.400 -0.091 0.000 0.782 9 E CB 1.397 31.048 29.700 -0.082 0.000 1.214 9 E HN 0.331 nan 8.360 nan 0.000 0.417 10 I N 5.216 125.764 120.570 -0.036 0.000 2.441 10 I HA 0.255 4.428 4.170 0.005 0.000 0.287 10 I C -0.252 175.896 176.117 0.050 0.000 1.049 10 I CA 0.093 61.391 61.300 -0.003 0.000 1.381 10 I CB 0.931 38.927 38.000 -0.006 0.000 1.409 10 I HN 0.533 nan 8.210 nan 0.000 0.523 11 I N 5.566 126.172 120.570 0.060 0.000 2.468 11 I HA 0.419 4.592 4.170 0.005 0.000 0.285 11 I C 0.399 176.578 176.117 0.103 0.000 1.039 11 I CA -0.540 60.824 61.300 0.106 0.000 1.074 11 I CB 1.712 39.757 38.000 0.074 0.000 1.228 11 I HN 0.647 nan 8.210 nan 0.000 0.436 12 G N 4.268 113.127 108.800 0.098 0.000 2.372 12 G HA2 0.593 4.556 3.960 0.005 0.000 0.283 12 G HA3 0.593 4.556 3.960 0.005 0.000 0.283 12 G C -0.228 174.762 174.900 0.149 0.000 1.177 12 G CA -0.349 44.810 45.100 0.099 0.000 0.842 12 G HN 0.746 nan 8.290 nan 0.000 0.503 13 A N 4.449 127.402 122.820 0.221 0.000 3.105 13 A HA 0.603 4.926 4.320 0.005 0.000 0.336 13 A C -2.224 175.618 177.584 0.429 0.000 1.042 13 A CA -1.257 51.023 52.037 0.404 0.000 0.851 13 A CB 1.061 20.267 19.000 0.342 0.000 1.068 13 A HN 0.480 nan 8.150 nan 0.000 0.477 14 P HA 0.206 nan 4.420 nan 0.000 0.249 14 P C -0.983 176.590 177.300 0.455 0.000 1.737 14 P CA 0.397 63.694 63.100 0.329 0.000 1.128 14 P CB -0.428 31.405 31.700 0.222 0.000 1.942 15 F N 2.359 122.395 119.950 0.143 0.000 2.563 15 F HA 0.456 4.979 4.527 -0.007 0.000 0.316 15 F C 0.596 176.393 175.800 -0.005 0.000 1.076 15 F CA -0.525 57.468 58.000 -0.012 0.000 0.921 15 F CB 2.377 41.193 39.000 -0.306 0.000 1.209 15 F HN 0.121 nan 8.300 nan 0.000 0.462 16 S N 1.458 116.677 115.700 -0.800 0.000 2.998 16 S HA 0.197 4.670 4.470 0.005 0.000 0.256 16 S C 0.395 174.669 174.600 -0.544 0.000 0.970 16 S CA -0.462 57.450 58.200 -0.480 0.000 1.238 16 S CB -0.047 63.008 63.200 -0.243 0.000 1.170 16 S HN 0.555 nan 8.310 nan 0.000 0.663 17 K N 1.899 121.744 120.400 -0.924 0.000 2.487 17 K HA 0.354 4.677 4.320 0.005 0.000 0.192 17 K C 1.791 178.301 176.600 -0.151 0.000 1.027 17 K CA 0.705 56.734 56.287 -0.430 0.000 1.054 17 K CB -0.530 31.777 32.500 -0.321 0.000 0.824 17 K HN 0.521 nan 8.250 nan 0.000 0.510 18 G N 0.382 109.126 108.800 -0.092 0.000 2.484 18 G HA2 -0.143 3.820 3.960 0.005 0.000 0.218 18 G HA3 -0.143 3.820 3.960 0.005 0.000 0.218 18 G C 0.182 174.994 174.900 -0.146 0.000 1.130 18 G CA 0.467 45.601 45.100 0.056 0.000 0.784 18 G HN 0.407 nan 8.290 nan 0.000 0.543 19 Q N -1.748 117.884 119.800 -0.280 0.000 2.511 19 Q HA 0.463 4.806 4.340 0.005 0.000 0.289 19 Q C -2.427 173.430 176.000 -0.239 0.000 1.021 19 Q CA -1.648 53.896 55.803 -0.433 0.000 0.785 19 Q CB 1.599 29.804 28.738 -0.888 0.000 1.472 19 Q HN -0.078 nan 8.270 nan 0.000 0.411 20 P HA -0.137 nan 4.420 nan 0.000 0.219 20 P C -0.497 176.750 177.300 -0.088 0.000 1.150 20 P CA 0.911 63.947 63.100 -0.108 0.000 0.814 20 P CB 0.320 31.977 31.700 -0.073 0.000 0.787 21 R N 1.028 121.477 120.500 -0.085 0.000 2.296 21 R HA 0.386 4.729 4.340 0.005 0.000 0.323 21 R C 0.937 177.204 176.300 -0.055 0.000 1.067 21 R CA -0.230 55.839 56.100 -0.052 0.000 0.946 21 R CB 0.274 30.558 30.300 -0.027 0.000 0.991 21 R HN 0.086 nan 8.270 nan 0.000 0.448 22 G N 0.657 109.430 108.800 -0.045 0.000 2.442 22 G HA2 0.406 4.369 3.960 0.005 0.000 0.249 22 G HA3 0.406 4.369 3.960 0.005 0.000 0.249 22 G C 0.748 175.634 174.900 -0.023 0.000 1.263 22 G CA 0.399 45.473 45.100 -0.044 0.000 0.846 22 G HN 0.702 nan 8.290 nan 0.000 0.555 23 G N -0.278 108.511 108.800 -0.018 0.000 3.709 23 G HA2 -0.162 3.801 3.960 0.005 0.000 0.196 23 G HA3 -0.162 3.801 3.960 0.005 0.000 0.196 23 G C 1.489 176.397 174.900 0.013 0.000 1.177 23 G CA 0.797 45.897 45.100 0.001 0.000 0.906 23 G HN 1.526 nan 8.290 nan 0.000 0.416 24 V N 1.618 121.539 119.914 0.013 0.000 2.439 24 V HA -0.151 3.972 4.120 0.005 0.000 0.253 24 V C 2.585 178.709 176.094 0.051 0.000 1.074 24 V CA 2.717 65.038 62.300 0.036 0.000 1.076 24 V CB -0.804 31.045 31.823 0.043 0.000 0.664 24 V HN 0.686 nan 8.190 nan 0.000 0.461 25 E N 1.795 122.018 120.200 0.038 0.000 2.409 25 E HA -0.225 4.128 4.350 0.005 0.000 0.198 25 E C 1.711 178.354 176.600 0.072 0.000 1.024 25 E CA 1.271 57.716 56.400 0.075 0.000 0.861 25 E CB -0.437 29.301 29.700 0.063 0.000 0.788 25 E HN 0.696 nan 8.360 nan 0.000 0.521 26 K N 0.531 120.960 120.400 0.049 0.000 2.444 26 K HA 0.133 4.456 4.320 0.005 0.000 0.193 26 K C 1.861 178.487 176.600 0.044 0.000 1.024 26 K CA 0.383 56.695 56.287 0.041 0.000 1.077 26 K CB 0.195 32.712 32.500 0.028 0.000 0.833 26 K HN 0.244 nan 8.250 nan 0.000 0.517 27 G N 2.923 111.755 108.800 0.054 0.000 2.480 27 G HA2 -0.209 3.754 3.960 0.005 0.000 0.216 27 G HA3 -0.209 3.754 3.960 0.005 0.000 0.216 27 G C -1.034 173.895 174.900 0.049 0.000 1.200 27 G CA 0.655 45.786 45.100 0.052 0.000 0.782 27 G HN 0.194 nan 8.290 nan 0.000 0.554 28 P HA -0.059 nan 4.420 nan 0.000 0.216 28 P C 2.194 179.516 177.300 0.036 0.000 1.150 28 P CA 2.040 65.171 63.100 0.053 0.000 0.837 28 P CB -0.144 31.598 31.700 0.070 0.000 0.786 29 A N -0.071 122.770 122.820 0.034 0.000 1.877 29 A HA -0.114 4.209 4.320 0.005 0.000 0.216 29 A C 2.327 179.923 177.584 0.019 0.000 1.186 29 A CA 2.110 54.161 52.037 0.023 0.000 0.620 29 A CB -1.627 17.386 19.000 0.022 0.000 0.822 29 A HN 0.185 nan 8.150 nan 0.000 0.443 30 A N -0.203 122.631 122.820 0.022 0.000 1.883 30 A HA -0.084 4.239 4.320 0.005 0.000 0.217 30 A C 2.156 179.750 177.584 0.017 0.000 1.186 30 A CA 1.606 53.654 52.037 0.019 0.000 0.624 30 A CB -0.680 18.333 19.000 0.021 0.000 0.822 30 A HN 0.477 nan 8.150 nan 0.000 0.444 31 L N -1.159 120.075 121.223 0.019 0.000 2.131 31 L HA -0.161 4.182 4.340 0.005 0.000 0.210 31 L C 2.849 179.727 176.870 0.013 0.000 1.092 31 L CA 1.156 56.005 54.840 0.016 0.000 0.759 31 L CB -0.396 41.674 42.059 0.018 0.000 0.903 31 L HN 0.346 nan 8.230 nan 0.000 0.435 32 R N -0.138 120.370 120.500 0.013 0.000 2.075 32 R HA -0.114 4.229 4.340 0.005 0.000 0.226 32 R C 2.242 178.546 176.300 0.006 0.000 1.114 32 R CA 0.719 56.824 56.100 0.008 0.000 0.972 32 R CB -0.177 30.127 30.300 0.007 0.000 0.869 32 R HN 0.046 nan 8.270 nan 0.000 0.437 33 K N 1.394 121.798 120.400 0.007 0.000 2.209 33 K HA -0.058 4.264 4.320 0.005 0.000 0.204 33 K C 1.514 178.117 176.600 0.006 0.000 1.048 33 K CA 1.477 57.767 56.287 0.006 0.000 0.940 33 K CB -0.149 32.355 32.500 0.007 0.000 0.729 33 K HN 0.147 nan 8.250 nan 0.000 0.451 34 A N -0.597 122.227 122.820 0.008 0.000 2.238 34 A HA 0.303 4.625 4.320 0.005 0.000 0.208 34 A C 1.193 178.782 177.584 0.007 0.000 1.177 34 A CA 0.622 52.663 52.037 0.008 0.000 0.804 34 A CB -0.633 18.372 19.000 0.009 0.000 0.823 34 A HN 0.489 nan 8.150 nan 0.000 0.482 35 G N -1.162 107.642 108.800 0.006 0.000 2.149 35 G HA2 -0.239 3.724 3.960 0.005 0.000 0.235 35 G HA3 -0.239 3.724 3.960 0.005 0.000 0.235 35 G C 0.680 175.584 174.900 0.006 0.000 1.018 35 G CA 0.505 45.608 45.100 0.005 0.000 0.728 35 G HN 0.865 nan 8.290 nan 0.000 0.508 36 L N 0.381 121.608 121.223 0.007 0.000 1.989 36 L HA -0.031 4.312 4.340 0.005 0.000 0.211 36 L C 2.818 179.690 176.870 0.002 0.000 1.071 36 L CA 2.990 57.835 54.840 0.009 0.000 0.749 36 L CB -0.776 41.291 42.059 0.012 0.000 0.890 36 L HN 0.327 nan 8.230 nan 0.000 0.431 37 V N -0.325 119.586 119.914 -0.005 0.000 2.295 37 V HA -0.275 3.848 4.120 0.005 0.000 0.246 37 V C 2.599 178.684 176.094 -0.014 0.000 1.049 37 V CA 1.943 64.233 62.300 -0.016 0.000 1.024 37 V CB -0.772 31.042 31.823 -0.015 0.000 0.648 37 V HN 0.429 nan 8.190 nan 0.000 0.447 38 E N 0.304 120.499 120.200 -0.007 0.000 2.077 38 E HA -0.182 4.170 4.350 0.005 0.000 0.193 38 E C 2.211 178.810 176.600 -0.002 0.000 0.989 38 E CA 1.179 57.575 56.400 -0.005 0.000 0.800 38 E CB -0.318 29.381 29.700 -0.002 0.000 0.746 38 E HN 0.552 nan 8.360 nan 0.000 0.452 39 K N 0.036 120.438 120.400 0.003 0.000 2.148 39 K HA -0.039 4.284 4.320 0.005 0.000 0.204 39 K C 2.076 178.682 176.600 0.010 0.000 1.050 39 K CA 0.696 56.988 56.287 0.008 0.000 0.942 39 K CB -0.097 32.411 32.500 0.014 0.000 0.724 39 K HN 0.115 nan 8.250 nan 0.000 0.446 40 L N 1.032 122.257 121.223 0.003 0.000 2.093 40 L HA -0.163 4.180 4.340 0.005 0.000 0.208 40 L C 2.066 178.932 176.870 -0.006 0.000 1.085 40 L CA 1.228 56.066 54.840 -0.004 0.000 0.755 40 L CB -0.145 41.881 42.059 -0.054 0.000 0.904 40 L HN 0.119 nan 8.230 nan 0.000 0.435 41 K N -0.011 120.382 120.400 -0.012 0.000 2.209 41 K HA -0.184 4.139 4.320 0.005 0.000 0.204 41 K C 1.596 178.194 176.600 -0.003 0.000 1.048 41 K CA 1.068 57.350 56.287 -0.009 0.000 0.940 41 K CB -0.033 32.461 32.500 -0.011 0.000 0.729 41 K HN 0.394 nan 8.250 nan 0.000 0.451 42 E N 0.678 120.877 120.200 -0.001 0.000 2.516 42 E HA -0.065 4.288 4.350 0.005 0.000 0.199 42 E C 0.692 177.287 176.600 -0.010 0.000 1.069 42 E CA 0.541 56.940 56.400 -0.002 0.000 0.876 42 E CB 0.088 29.789 29.700 0.003 0.000 0.843 42 E HN 0.363 nan 8.360 nan 0.000 0.530 43 T N -1.476 113.074 114.554 -0.007 0.000 2.849 43 T HA 0.081 4.434 4.350 0.005 0.000 0.276 43 T C 1.021 175.679 174.700 -0.070 0.000 0.971 43 T CA -0.761 61.319 62.100 -0.032 0.000 0.949 43 T CB 1.271 70.154 68.868 0.025 0.000 1.093 43 T HN 0.116 nan 8.240 nan 0.000 0.545 44 E N -0.691 119.403 120.200 -0.177 0.000 2.512 44 E HA 0.002 4.355 4.350 0.005 0.000 0.195 44 E C -0.812 175.650 176.600 -0.231 0.000 1.083 44 E CA -0.086 56.186 56.400 -0.213 0.000 0.873 44 E CB -0.309 29.227 29.700 -0.273 0.000 0.897 44 E HN 0.603 nan 8.360 nan 0.000 0.514 45 Y N 1.010 121.296 120.300 -0.024 0.000 2.387 45 Y HA 0.298 4.851 4.550 0.006 0.000 0.330 45 Y C 0.561 176.416 175.900 -0.075 0.000 1.133 45 Y CA -1.607 56.460 58.100 -0.055 0.000 1.152 45 Y CB 1.003 39.388 38.460 -0.125 0.000 1.215 45 Y HN -0.073 nan 8.280 nan 0.000 0.466 46 N N 1.370 120.147 118.700 0.128 0.000 2.444 46 N HA 0.335 5.078 4.740 0.005 0.000 0.271 46 N C -1.377 174.122 175.510 -0.017 0.000 1.069 46 N CA 0.008 53.080 53.050 0.035 0.000 0.965 46 N CB 1.345 39.849 38.487 0.028 0.000 1.092 46 N HN 0.276 nan 8.380 nan 0.000 0.476 47 V N 3.242 123.135 119.914 -0.036 0.000 2.555 47 V HA 0.475 4.598 4.120 0.005 0.000 0.302 47 V C 0.265 176.328 176.094 -0.051 0.000 1.038 47 V CA -0.794 61.461 62.300 -0.074 0.000 0.887 47 V CB 2.086 33.859 31.823 -0.083 0.000 0.991 47 V HN 0.529 nan 8.190 nan 0.000 0.434 48 R N 2.374 122.841 120.500 -0.055 0.000 2.502 48 R HA 0.350 4.693 4.340 0.005 0.000 0.300 48 R C -1.587 174.706 176.300 -0.012 0.000 0.984 48 R CA -0.576 55.509 56.100 -0.025 0.000 0.882 48 R CB 1.665 31.956 30.300 -0.015 0.000 1.180 48 R HN 0.798 nan 8.270 nan 0.000 0.444 49 D N 2.202 122.601 120.400 -0.002 0.000 2.316 49 D HA 0.027 4.670 4.640 0.005 0.000 0.245 49 D C 0.664 176.990 176.300 0.044 0.000 1.171 49 D CA 0.086 54.093 54.000 0.012 0.000 0.856 49 D CB 0.823 41.618 40.800 -0.007 0.000 1.090 49 D HN 0.633 nan 8.370 nan 0.000 0.476 50 H N 3.423 122.470 119.070 -0.038 0.000 2.535 50 H HA 0.136 4.694 4.556 0.004 0.000 0.273 50 H C 0.845 176.149 175.328 -0.041 0.000 0.983 50 H CA 0.957 56.981 56.048 -0.038 0.000 1.238 50 H CB 0.439 30.179 29.762 -0.037 0.000 1.412 50 H HN 0.669 nan 8.280 nan 0.000 0.562 51 G N 0.977 109.732 108.800 -0.075 0.000 2.685 51 G HA2 -0.208 3.755 3.960 0.005 0.000 0.387 51 G HA3 -0.208 3.755 3.960 0.005 0.000 0.387 51 G C -1.367 173.481 174.900 -0.088 0.000 1.324 51 G CA -0.204 44.824 45.100 -0.121 0.000 0.878 51 G HN 0.370 nan 8.290 nan 0.000 0.527 52 D N 0.402 120.746 120.400 -0.093 0.000 2.210 52 D HA 0.517 5.160 4.640 0.005 0.000 0.249 52 D C 1.007 177.209 176.300 -0.164 0.000 1.078 52 D CA -0.192 53.764 54.000 -0.074 0.000 0.875 52 D CB 1.279 42.054 40.800 -0.043 0.000 1.175 52 D HN 0.493 nan 8.370 nan 0.000 0.440 53 L N 1.122 122.212 121.223 -0.221 0.000 2.439 53 L HA 0.362 4.705 4.340 0.005 0.000 0.269 53 L C 0.673 177.162 176.870 -0.635 0.000 1.179 53 L CA -0.548 54.031 54.840 -0.434 0.000 0.828 53 L CB 0.584 42.295 42.059 -0.579 0.000 1.106 53 L HN 0.305 nan 8.230 nan 0.000 0.467 54 A N 3.288 125.797 122.820 -0.520 0.000 2.249 54 A HA 0.643 4.966 4.320 0.005 0.000 0.314 54 A C -0.896 176.431 177.584 -0.429 0.000 1.290 54 A CA -0.388 51.425 52.037 -0.372 0.000 0.893 54 A CB 0.029 18.921 19.000 -0.180 0.000 1.165 54 A HN 0.440 nan 8.150 nan 0.000 0.530 55 F N 2.578 122.552 119.950 0.039 0.000 2.405 55 F HA 0.393 4.930 4.527 0.015 0.000 0.355 55 F C 0.674 176.504 175.800 0.050 0.000 1.121 55 F CA -0.797 57.226 58.000 0.037 0.000 1.112 55 F CB 1.581 40.646 39.000 0.109 0.000 1.126 55 F HN 0.438 nan 8.300 nan 0.000 0.481 56 V N 0.444 120.471 119.914 0.189 0.000 2.470 56 V HA 0.224 4.347 4.120 0.005 0.000 0.276 56 V C 0.144 176.319 176.094 0.136 0.000 1.040 56 V CA -0.766 61.605 62.300 0.117 0.000 1.008 56 V CB 0.584 32.442 31.823 0.058 0.000 0.990 56 V HN 0.561 nan 8.190 nan 0.000 0.477 57 D N 3.644 124.116 120.400 0.120 0.000 2.348 57 D HA 0.206 4.849 4.640 0.005 0.000 0.253 57 D C -0.127 176.221 176.300 0.078 0.000 1.161 57 D CA 0.064 54.132 54.000 0.112 0.000 0.876 57 D CB 1.853 42.708 40.800 0.091 0.000 1.160 57 D HN 0.535 nan 8.370 nan 0.000 0.459 58 V N 7.247 127.208 119.914 0.079 0.000 2.381 58 V HA 0.110 4.233 4.120 0.005 0.000 0.257 58 V C -1.568 174.559 176.094 0.054 0.000 1.057 58 V CA -1.130 61.205 62.300 0.059 0.000 1.013 58 V CB 0.438 32.296 31.823 0.057 0.000 1.069 58 V HN 0.438 nan 8.190 nan 0.000 0.484 59 P HA 0.100 nan 4.420 nan 0.000 0.272 59 P C 0.244 177.570 177.300 0.043 0.000 1.223 59 P CA -0.110 63.015 63.100 0.041 0.000 0.784 59 P CB 0.354 32.074 31.700 0.034 0.000 0.923 60 N N 0.147 118.872 118.700 0.041 0.000 2.740 60 N HA -0.180 4.563 4.740 0.005 0.000 0.248 60 N C -0.497 175.046 175.510 0.055 0.000 1.062 60 N CA 0.734 53.811 53.050 0.044 0.000 0.704 60 N CB -1.756 36.756 38.487 0.041 0.000 0.968 60 N HN 0.467 nan 8.380 nan 0.000 0.547 61 D N 0.152 120.588 120.400 0.060 0.000 2.551 61 D HA 0.139 4.782 4.640 0.005 0.000 0.223 61 D C -0.511 175.839 176.300 0.083 0.000 1.144 61 D CA 0.072 54.117 54.000 0.076 0.000 1.025 61 D CB -0.279 40.568 40.800 0.078 0.000 1.085 61 D HN 0.229 nan 8.370 nan 0.000 0.506 62 S N 3.620 119.373 115.700 0.087 0.000 2.560 62 S HA 0.198 4.671 4.470 0.005 0.000 0.284 62 S C -2.049 172.626 174.600 0.124 0.000 1.327 62 S CA -1.080 57.174 58.200 0.091 0.000 1.055 62 S CB 0.723 63.975 63.200 0.087 0.000 0.868 62 S HN 0.424 nan 8.310 nan 0.000 0.506 63 P HA 0.132 nan 4.420 nan 0.000 0.271 63 P C -0.809 176.607 177.300 0.192 0.000 1.218 63 P CA -0.324 62.860 63.100 0.141 0.000 0.780 63 P CB 0.274 32.026 31.700 0.088 0.000 0.901 64 F N 4.013 124.004 119.950 0.068 0.000 2.335 64 F HA 0.135 4.655 4.527 -0.011 0.000 0.365 64 F C 1.383 177.211 175.800 0.045 0.000 1.122 64 F CA 0.274 58.314 58.000 0.067 0.000 1.151 64 F CB 0.044 39.101 39.000 0.095 0.000 1.282 64 F HN 0.563 nan 8.300 nan 0.000 0.513 65 Q N 3.089 122.692 119.800 -0.328 0.000 2.075 65 Q HA -0.387 3.956 4.340 0.005 0.000 0.379 65 Q C 0.974 176.916 176.000 -0.098 0.000 0.742 65 Q CA 2.093 57.726 55.803 -0.284 0.000 0.973 65 Q CB -1.413 27.052 28.738 -0.455 0.000 2.260 65 Q HN 0.751 nan 8.270 nan 0.000 0.824 66 I N 0.694 121.233 120.570 -0.051 0.000 4.070 66 I HA 0.151 4.324 4.170 0.005 0.000 0.328 66 I C 0.004 176.153 176.117 0.053 0.000 1.298 66 I CA -0.001 61.300 61.300 0.001 0.000 1.173 66 I CB 1.067 39.060 38.000 -0.012 0.000 1.051 66 I HN 0.166 nan 8.210 nan 0.000 0.409 67 V N 3.189 123.170 119.914 0.110 0.000 2.521 67 V HA 0.072 4.195 4.120 0.005 0.000 0.286 67 V C 0.052 176.239 176.094 0.155 0.000 1.034 67 V CA 0.029 62.421 62.300 0.154 0.000 1.045 67 V CB 0.473 32.445 31.823 0.247 0.000 0.974 67 V HN 0.185 nan 8.190 nan 0.000 0.480 68 K N 3.889 124.360 120.400 0.118 0.000 2.110 68 K HA 0.398 4.721 4.320 0.005 0.000 0.263 68 K C 0.472 177.146 176.600 0.122 0.000 0.975 68 K CA -0.736 55.611 56.287 0.101 0.000 0.895 68 K CB 0.558 33.090 32.500 0.054 0.000 1.060 68 K HN 0.656 nan 8.250 nan 0.000 0.448 69 N N 1.354 120.122 118.700 0.113 0.000 2.708 69 N HA -0.151 4.592 4.740 0.005 0.000 0.251 69 N C -1.855 173.765 175.510 0.184 0.000 1.017 69 N CA 0.492 53.617 53.050 0.124 0.000 0.742 69 N CB -0.965 37.575 38.487 0.087 0.000 0.943 69 N HN 0.572 nan 8.380 nan 0.000 0.539 70 P HA -0.206 nan 4.420 nan 0.000 0.214 70 P C 1.320 178.757 177.300 0.229 0.000 1.163 70 P CA 1.437 64.735 63.100 0.329 0.000 0.883 70 P CB 0.098 31.977 31.700 0.299 0.000 0.788 71 R N -0.128 120.449 120.500 0.127 0.000 2.075 71 R HA -0.017 4.326 4.340 0.005 0.000 0.232 71 R C 2.766 179.068 176.300 0.004 0.000 1.126 71 R CA 1.568 57.689 56.100 0.035 0.000 0.963 71 R CB -0.968 29.365 30.300 0.055 0.000 0.858 71 R HN 0.192 nan 8.270 nan 0.000 0.435 72 S N 0.437 116.185 115.700 0.080 0.000 2.382 72 S HA -0.087 4.386 4.470 0.005 0.000 0.228 72 S C 2.080 176.743 174.600 0.106 0.000 1.027 72 S CA 1.092 59.367 58.200 0.125 0.000 0.991 72 S CB -0.063 63.259 63.200 0.203 0.000 0.823 72 S HN 0.076 nan 8.310 nan 0.000 0.469 73 V N 1.304 121.309 119.914 0.151 0.000 2.379 73 V HA -0.062 4.061 4.120 0.005 0.000 0.245 73 V C 2.549 178.468 176.094 -0.293 0.000 1.044 73 V CA 1.804 64.147 62.300 0.072 0.000 1.036 73 V CB -1.245 30.771 31.823 0.322 0.000 0.664 73 V HN 0.574 nan 8.190 nan 0.000 0.453 74 G N -0.296 108.158 108.800 -0.577 0.000 2.408 74 G HA2 -0.273 3.690 3.960 0.005 0.000 0.217 74 G HA3 -0.273 3.690 3.960 0.005 0.000 0.217 74 G C 1.605 176.308 174.900 -0.328 0.000 1.150 74 G CA 1.066 45.556 45.100 -1.018 0.000 0.776 74 G HN 0.438 nan 8.290 nan 0.000 0.542 75 K N 1.258 121.495 120.400 -0.271 0.000 2.031 75 K HA 0.246 4.569 4.320 0.005 0.000 0.205 75 K C 2.677 179.114 176.600 -0.272 0.000 1.049 75 K CA 1.392 57.543 56.287 -0.227 0.000 0.939 75 K CB -0.800 31.628 32.500 -0.120 0.000 0.717 75 K HN 0.116 nan 8.250 nan 0.000 0.438 76 A N 1.110 123.701 122.820 -0.381 0.000 1.940 76 A HA -0.169 4.154 4.320 0.005 0.000 0.219 76 A C 1.928 179.245 177.584 -0.445 0.000 1.176 76 A CA 1.869 53.553 52.037 -0.589 0.000 0.631 76 A CB -0.627 17.306 19.000 -1.778 0.000 0.814 76 A HN 0.425 nan 8.150 nan 0.000 0.446 77 N N -0.811 117.662 118.700 -0.378 0.000 2.409 77 N HA -0.099 4.643 4.740 0.005 0.000 0.179 77 N C 1.725 177.065 175.510 -0.285 0.000 1.032 77 N CA 1.176 54.149 53.050 -0.128 0.000 0.898 77 N CB -0.068 38.505 38.487 0.144 0.000 0.971 77 N HN 0.807 nan 8.380 nan 0.000 0.441 78 E N 1.128 120.909 120.200 -0.698 0.000 2.072 78 E HA -0.164 4.189 4.350 0.005 0.000 0.190 78 E C 1.913 178.093 176.600 -0.700 0.000 0.982 78 E CA 0.675 56.181 56.400 -1.490 0.000 0.803 78 E CB 0.100 28.889 29.700 -1.519 0.000 0.755 78 E HN 0.284 nan 8.360 nan 0.000 0.453 79 Q N 0.321 119.896 119.800 -0.374 0.000 2.020 79 Q HA -0.200 4.143 4.340 0.005 0.000 0.202 79 Q C 2.374 178.314 176.000 -0.099 0.000 0.982 79 Q CA 1.527 57.227 55.803 -0.172 0.000 0.838 79 Q CB -0.166 28.557 28.738 -0.025 0.000 0.899 79 Q HN 0.361 nan 8.270 nan 0.000 0.423 80 L N 0.819 122.031 121.223 -0.019 0.000 2.042 80 L HA -0.136 4.207 4.340 0.005 0.000 0.210 80 L C 2.256 179.124 176.870 -0.004 0.000 1.076 80 L CA 2.342 57.207 54.840 0.043 0.000 0.749 80 L CB -0.952 41.170 42.059 0.104 0.000 0.893 80 L HN 0.295 nan 8.230 nan 0.000 0.432 81 A N -0.552 122.234 122.820 -0.056 0.000 1.940 81 A HA -0.132 4.191 4.320 0.005 0.000 0.219 81 A C 2.461 180.022 177.584 -0.038 0.000 1.176 81 A CA 1.951 53.985 52.037 -0.005 0.000 0.631 81 A CB -1.187 17.815 19.000 0.002 0.000 0.814 81 A HN 0.614 nan 8.150 nan 0.000 0.446 82 A N -0.445 122.306 122.820 -0.115 0.000 1.865 82 A HA -0.051 4.272 4.320 0.005 0.000 0.217 82 A C 2.241 179.788 177.584 -0.061 0.000 1.191 82 A CA 1.968 53.952 52.037 -0.089 0.000 0.623 82 A CB -1.152 17.777 19.000 -0.119 0.000 0.826 82 A HN 0.455 nan 8.150 nan 0.000 0.444 83 V N -0.292 119.583 119.914 -0.066 0.000 2.287 83 V HA -0.258 3.865 4.120 0.005 0.000 0.248 83 V C 2.565 178.597 176.094 -0.104 0.000 1.053 83 V CA 2.107 64.349 62.300 -0.097 0.000 1.027 83 V CB -0.912 30.856 31.823 -0.091 0.000 0.646 83 V HN 0.370 nan 8.190 nan 0.000 0.447 84 V N 0.205 120.093 119.914 -0.043 0.000 2.407 84 V HA -0.234 3.889 4.120 0.005 0.000 0.248 84 V C 2.679 178.773 176.094 -0.001 0.000 1.055 84 V CA 1.887 64.178 62.300 -0.014 0.000 1.049 84 V CB -1.090 30.770 31.823 0.062 0.000 0.662 84 V HN 0.565 nan 8.190 nan 0.000 0.455 85 A N -0.227 122.601 122.820 0.014 0.000 1.933 85 A HA -0.241 4.082 4.320 0.005 0.000 0.218 85 A C 2.175 179.750 177.584 -0.014 0.000 1.175 85 A CA 1.979 54.029 52.037 0.021 0.000 0.628 85 A CB -0.464 18.550 19.000 0.024 0.000 0.814 85 A HN 0.527 nan 8.150 nan 0.000 0.444 86 E N 0.060 120.236 120.200 -0.039 0.000 2.038 86 E HA -0.167 4.186 4.350 0.005 0.000 0.195 86 E C 2.281 178.846 176.600 -0.059 0.000 1.000 86 E CA 2.423 58.791 56.400 -0.053 0.000 0.803 86 E CB -0.554 29.102 29.700 -0.073 0.000 0.750 86 E HN 0.699 nan 8.360 nan 0.000 0.448 87 T N -1.555 112.948 114.554 -0.086 0.000 2.867 87 T HA -0.116 4.237 4.350 0.005 0.000 0.268 87 T C 1.777 176.450 174.700 -0.044 0.000 1.057 87 T CA 0.914 62.965 62.100 -0.082 0.000 1.136 87 T CB -0.181 68.615 68.868 -0.121 0.000 0.874 87 T HN 0.016 nan 8.240 nan 0.000 0.466 88 Q N 1.174 120.957 119.800 -0.028 0.000 2.119 88 Q HA -0.021 4.322 4.340 0.005 0.000 0.201 88 Q C 2.342 178.347 176.000 0.008 0.000 0.972 88 Q CA 1.356 57.169 55.803 0.016 0.000 0.847 88 Q CB -0.369 28.402 28.738 0.055 0.000 0.903 88 Q HN 0.687 nan 8.270 nan 0.000 0.433 89 K N 0.864 121.250 120.400 -0.022 0.000 2.063 89 K HA -0.109 4.214 4.320 0.005 0.000 0.208 89 K C 1.153 177.743 176.600 -0.016 0.000 1.048 89 K CA 1.101 57.367 56.287 -0.035 0.000 0.928 89 K CB -0.004 32.477 32.500 -0.031 0.000 0.713 89 K HN 0.165 nan 8.250 nan 0.000 0.442 90 N N 0.411 119.104 118.700 -0.012 0.000 2.567 90 N HA -0.040 4.703 4.740 0.005 0.000 0.195 90 N C 0.479 175.995 175.510 0.010 0.000 1.242 90 N CA 1.011 54.058 53.050 -0.006 0.000 0.884 90 N CB 0.339 38.817 38.487 -0.015 0.000 1.007 90 N HN 0.515 nan 8.380 nan 0.000 0.450 91 G N 1.563 110.381 108.800 0.030 0.000 2.198 91 G HA2 -0.293 3.670 3.960 0.005 0.000 0.260 91 G HA3 -0.293 3.670 3.960 0.005 0.000 0.260 91 G C 0.348 175.272 174.900 0.039 0.000 1.025 91 G CA 1.013 46.149 45.100 0.059 0.000 0.769 91 G HN 0.513 nan 8.290 nan 0.000 0.507 92 T N -1.881 112.680 114.554 0.011 0.000 2.945 92 T HA 0.741 5.094 4.350 0.005 0.000 0.286 92 T C 0.419 175.093 174.700 -0.044 0.000 1.025 92 T CA -1.053 61.032 62.100 -0.026 0.000 1.039 92 T CB 1.947 70.786 68.868 -0.049 0.000 1.068 92 T HN 0.475 nan 8.240 nan 0.000 0.497 93 I N 3.203 123.723 120.570 -0.083 0.000 2.371 93 I HA 0.262 4.435 4.170 0.005 0.000 0.290 93 I C 0.854 176.913 176.117 -0.097 0.000 1.028 93 I CA -0.579 60.670 61.300 -0.085 0.000 1.345 93 I CB 1.338 39.300 38.000 -0.062 0.000 1.407 93 I HN 0.853 nan 8.210 nan 0.000 0.501 94 S N 6.110 121.746 115.700 -0.107 0.000 2.525 94 S HA 0.603 5.076 4.470 0.005 0.000 0.278 94 S C -0.512 174.067 174.600 -0.036 0.000 1.234 94 S CA -0.695 57.456 58.200 -0.082 0.000 1.058 94 S CB 1.680 64.828 63.200 -0.086 0.000 0.983 94 S HN 0.333 nan 8.310 nan 0.000 0.495 95 V N 3.933 123.843 119.914 -0.008 0.000 2.380 95 V HA 0.337 4.460 4.120 0.005 0.000 0.286 95 V C -0.431 175.687 176.094 0.040 0.000 1.015 95 V CA -0.729 61.593 62.300 0.037 0.000 0.834 95 V CB 1.377 33.238 31.823 0.063 0.000 1.009 95 V HN 0.867 nan 8.190 nan 0.000 0.428 96 V N 6.475 126.422 119.914 0.055 0.000 2.465 96 V HA 0.427 4.549 4.120 0.005 0.000 0.279 96 V C 0.019 176.159 176.094 0.077 0.000 1.045 96 V CA -0.423 61.926 62.300 0.082 0.000 0.938 96 V CB 1.708 33.603 31.823 0.119 0.000 0.986 96 V HN 0.625 nan 8.190 nan 0.000 0.467 97 L N 4.705 125.979 121.223 0.085 0.000 2.262 97 L HA 0.571 4.914 4.340 0.005 0.000 0.288 97 L C 0.879 177.810 176.870 0.102 0.000 1.035 97 L CA -0.217 54.668 54.840 0.075 0.000 0.820 97 L CB 1.260 43.359 42.059 0.065 0.000 1.204 97 L HN 0.782 nan 8.230 nan 0.000 0.424 98 G N 2.136 110.989 108.800 0.088 0.000 2.390 98 G HA2 0.424 4.387 3.960 0.005 0.000 0.270 98 G HA3 0.424 4.387 3.960 0.005 0.000 0.270 98 G C 0.712 175.680 174.900 0.114 0.000 1.211 98 G CA 0.151 45.320 45.100 0.115 0.000 0.842 98 G HN 0.768 nan 8.290 nan 0.000 0.519 99 G N 2.086 110.975 108.800 0.149 0.000 2.234 99 G HA2 -0.049 3.914 3.960 0.005 0.000 1.025 99 G HA3 -0.049 3.914 3.960 0.005 0.000 1.025 99 G C 0.434 175.422 174.900 0.148 0.000 1.064 99 G CA 0.804 45.995 45.100 0.151 0.000 1.536 99 G HN 1.070 nan 8.290 nan 0.000 0.920 100 D N -3.370 117.134 120.400 0.174 0.000 2.344 100 D HA 0.148 4.791 4.640 0.005 0.000 0.244 100 D C 1.006 177.489 176.300 0.305 0.000 1.134 100 D CA -0.268 53.865 54.000 0.223 0.000 0.930 100 D CB 0.432 41.349 40.800 0.194 0.000 1.175 100 D HN 0.531 nan 8.370 nan 0.000 0.437 101 H N -0.692 118.523 119.070 0.242 0.000 2.568 101 H HA -0.082 4.485 4.556 0.018 0.000 0.281 101 H C 1.347 176.838 175.328 0.271 0.000 1.028 101 H CA 0.504 56.688 56.048 0.227 0.000 1.199 101 H CB 0.385 30.285 29.762 0.229 0.000 1.352 101 H HN 0.499 nan 8.280 nan 0.000 0.605 102 S N -0.476 115.460 115.700 0.394 0.000 2.515 102 S HA -0.087 4.386 4.470 0.005 0.000 0.231 102 S C 1.824 176.567 174.600 0.240 0.000 0.987 102 S CA 0.252 58.626 58.200 0.291 0.000 0.936 102 S CB -0.012 63.356 63.200 0.280 0.000 0.766 102 S HN 0.299 nan 8.310 nan 0.000 0.528 103 M N 1.578 121.327 119.600 0.249 0.000 2.557 103 M HA 0.282 4.765 4.480 0.005 0.000 0.259 103 M C 2.247 178.681 176.300 0.223 0.000 1.086 103 M CA 0.574 55.974 55.300 0.166 0.000 1.096 103 M CB -1.771 30.918 32.600 0.149 0.000 1.424 103 M HN 0.557 nan 8.290 nan 0.000 0.488 104 A N 0.337 123.339 122.820 0.304 0.000 2.121 104 A HA -0.075 4.248 4.320 0.005 0.000 0.218 104 A C 2.227 179.971 177.584 0.268 0.000 1.154 104 A CA 0.860 53.091 52.037 0.323 0.000 0.679 104 A CB -0.681 18.559 19.000 0.400 0.000 0.795 104 A HN 0.447 nan 8.150 nan 0.000 0.458 105 I N -0.521 120.191 120.570 0.238 0.000 2.113 105 I HA -0.200 3.973 4.170 0.005 0.000 0.238 105 I C 2.746 179.029 176.117 0.276 0.000 1.070 105 I CA 1.373 62.801 61.300 0.213 0.000 1.332 105 I CB -0.708 37.393 38.000 0.169 0.000 1.044 105 I HN 0.388 nan 8.210 nan 0.000 0.402 106 G N -0.507 108.476 108.800 0.305 0.000 2.408 106 G HA2 -0.264 3.699 3.960 0.005 0.000 0.217 106 G HA3 -0.264 3.699 3.960 0.005 0.000 0.217 106 G C 1.767 176.807 174.900 0.233 0.000 1.150 106 G CA 0.964 46.255 45.100 0.319 0.000 0.776 106 G HN 0.383 nan 8.290 nan 0.000 0.542 107 S N 0.365 116.196 115.700 0.219 0.000 2.353 107 S HA -0.103 4.369 4.470 0.005 0.000 0.222 107 S C 2.406 177.152 174.600 0.244 0.000 1.035 107 S CA 1.373 59.720 58.200 0.245 0.000 1.025 107 S CB -0.306 63.076 63.200 0.304 0.000 0.902 107 S HN 0.351 nan 8.310 nan 0.000 0.440 108 I N 0.846 121.481 120.570 0.109 0.000 2.353 108 I HA -0.093 4.080 4.170 0.005 0.000 0.248 108 I C 2.648 178.821 176.117 0.094 0.000 1.119 108 I CA 0.886 62.144 61.300 -0.070 0.000 1.417 108 I CB -0.482 37.416 38.000 -0.170 0.000 1.078 108 I HN 0.286 nan 8.210 nan 0.000 0.421 109 S N 0.964 116.763 115.700 0.165 0.000 2.353 109 S HA -0.155 4.318 4.470 0.005 0.000 0.222 109 S C 2.160 176.888 174.600 0.212 0.000 1.035 109 S CA 1.611 59.935 58.200 0.206 0.000 1.025 109 S CB -0.815 62.593 63.200 0.347 0.000 0.902 109 S HN 0.634 nan 8.310 nan 0.000 0.440 110 G N 0.416 109.348 108.800 0.219 0.000 2.446 110 G HA2 -0.279 3.684 3.960 0.005 0.000 0.217 110 G HA3 -0.279 3.684 3.960 0.005 0.000 0.217 110 G C 1.148 176.176 174.900 0.214 0.000 1.168 110 G CA 1.233 46.438 45.100 0.175 0.000 0.771 110 G HN 0.677 nan 8.290 nan 0.000 0.551 111 H N 0.651 119.802 119.070 0.134 0.000 2.290 111 H HA -0.050 4.508 4.556 0.003 0.000 0.298 111 H C 2.846 178.265 175.328 0.151 0.000 1.087 111 H CA 1.068 57.220 56.048 0.173 0.000 1.291 111 H CB 0.029 29.941 29.762 0.250 0.000 1.369 111 H HN 0.345 nan 8.280 nan 0.000 0.492 112 A N 1.089 124.002 122.820 0.155 0.000 2.024 112 A HA -0.189 4.134 4.320 0.005 0.000 0.220 112 A C 2.386 180.014 177.584 0.074 0.000 1.164 112 A CA 1.422 53.490 52.037 0.051 0.000 0.643 112 A CB -0.474 18.541 19.000 0.026 0.000 0.806 112 A HN 0.481 nan 8.150 nan 0.000 0.451 113 R N -0.901 119.656 120.500 0.095 0.000 2.096 113 R HA -0.090 4.253 4.340 0.005 0.000 0.235 113 R C 1.889 178.200 176.300 0.018 0.000 1.127 113 R CA 1.595 57.732 56.100 0.062 0.000 0.968 113 R CB -0.368 29.976 30.300 0.073 0.000 0.861 113 R HN 0.434 nan 8.270 nan 0.000 0.440 114 V N -0.825 119.092 119.914 0.006 0.000 2.599 114 V HA -0.089 4.034 4.120 0.005 0.000 0.245 114 V C 0.189 176.102 176.094 -0.302 0.000 1.046 114 V CA 1.188 63.392 62.300 -0.159 0.000 1.065 114 V CB -0.226 31.479 31.823 -0.197 0.000 0.703 114 V HN 0.307 nan 8.190 nan 0.000 0.464 115 H N 0.690 119.822 119.070 0.104 0.000 2.530 115 H HA 0.258 4.816 4.556 0.004 0.000 0.246 115 H C -1.816 173.500 175.328 -0.020 0.000 1.346 115 H CA -1.587 54.489 56.048 0.047 0.000 1.424 115 H CB 1.100 30.907 29.762 0.075 0.000 1.445 115 H HN 0.148 nan 8.280 nan 0.000 0.511 116 P HA -0.162 nan 4.420 nan 0.000 0.222 116 P C 0.505 177.817 177.300 0.020 0.000 1.147 116 P CA 1.120 64.240 63.100 0.033 0.000 0.790 116 P CB 0.503 32.218 31.700 0.024 0.000 0.780 117 D N -0.234 120.188 120.400 0.036 0.000 2.358 117 D HA 0.056 4.699 4.640 0.005 0.000 0.224 117 D C 0.845 177.144 176.300 -0.003 0.000 1.123 117 D CA -0.443 53.565 54.000 0.014 0.000 0.833 117 D CB -0.780 40.032 40.800 0.021 0.000 0.946 117 D HN 0.145 nan 8.370 nan 0.000 0.505 118 L N 0.437 121.645 121.223 -0.025 0.000 2.464 118 L HA 0.432 4.775 4.340 0.005 0.000 0.264 118 L C 0.176 177.028 176.870 -0.030 0.000 1.199 118 L CA -1.293 53.508 54.840 -0.063 0.000 0.818 118 L CB 0.687 42.614 42.059 -0.220 0.000 1.102 118 L HN 0.177 nan 8.230 nan 0.000 0.473 119 C N 0.273 119.580 119.300 0.011 0.000 2.667 119 C HA 0.916 5.379 4.460 0.005 0.000 0.323 119 C C -0.084 174.970 174.990 0.107 0.000 1.214 119 C CA -0.907 58.141 59.018 0.050 0.000 1.721 119 C CB 1.046 28.825 27.740 0.066 0.000 2.275 119 C HN 0.779 nan 8.230 nan 0.000 0.491 120 V N 2.906 122.890 119.914 0.118 0.000 2.409 120 V HA 0.441 4.564 4.120 0.005 0.000 0.291 120 V C -0.093 176.109 176.094 0.180 0.000 1.020 120 V CA -0.222 62.189 62.300 0.185 0.000 0.848 120 V CB 1.310 33.242 31.823 0.182 0.000 0.990 120 V HN 0.818 nan 8.190 nan 0.000 0.430 121 I N 4.722 125.413 120.570 0.202 0.000 2.312 121 I HA 0.292 4.465 4.170 0.005 0.000 0.290 121 I C -0.636 175.603 176.117 0.203 0.000 1.008 121 I CA -0.209 61.184 61.300 0.155 0.000 1.226 121 I CB 1.090 39.151 38.000 0.100 0.000 1.371 121 I HN 0.643 nan 8.210 nan 0.000 0.468 122 W N 8.217 129.499 121.300 -0.031 0.000 2.322 122 W HA 0.414 5.077 4.660 0.005 0.000 0.321 122 W C -1.248 175.302 176.519 0.052 0.000 0.991 122 W CA -0.581 56.778 57.345 0.023 0.000 1.448 122 W CB 1.448 30.863 29.460 -0.075 0.000 1.239 122 W HN 0.098 nan 8.180 nan 0.000 0.399 123 V N 6.979 126.834 119.914 -0.098 0.000 2.387 123 V HA 0.150 4.273 4.120 0.005 0.000 0.260 123 V C 0.211 176.204 176.094 -0.170 0.000 1.054 123 V CA 0.544 62.663 62.300 -0.301 0.000 0.967 123 V CB 0.632 31.791 31.823 -1.107 0.000 1.036 123 V HN 0.454 nan 8.190 nan 0.000 0.481 124 D N 3.281 123.760 120.400 0.133 0.000 2.825 124 D HA 0.685 5.328 4.640 0.005 0.000 0.327 124 D C 0.291 176.650 176.300 0.098 0.000 1.277 124 D CA 0.135 54.265 54.000 0.217 0.000 0.950 124 D CB 2.621 43.784 40.800 0.606 0.000 1.438 124 D HN 0.329 nan 8.370 nan 0.000 0.526 125 A N -0.470 122.333 122.820 -0.028 0.000 2.312 125 A HA 0.255 4.578 4.320 0.005 0.000 0.215 125 A C -0.187 177.113 177.584 -0.473 0.000 1.256 125 A CA 0.326 52.195 52.037 -0.280 0.000 0.966 125 A CB -0.007 18.734 19.000 -0.431 0.000 1.053 125 A HN 0.486 nan 8.150 nan 0.000 0.510 126 H N -1.106 118.020 119.070 0.094 0.000 2.622 126 H HA 0.413 4.978 4.556 0.016 0.000 0.363 126 H C 1.196 176.507 175.328 -0.029 0.000 1.151 126 H CA 0.145 56.204 56.048 0.019 0.000 1.184 126 H CB 1.650 31.439 29.762 0.044 0.000 1.643 126 H HN 0.126 nan 8.280 nan 0.000 0.531 127 T N -2.190 112.272 114.554 -0.153 0.000 3.043 127 T HA -0.060 4.293 4.350 0.005 0.000 0.263 127 T C 0.205 174.766 174.700 -0.230 0.000 1.094 127 T CA 0.388 62.169 62.100 -0.532 0.000 1.127 127 T CB -0.198 68.281 68.868 -0.647 0.000 0.905 127 T HN 0.709 nan 8.240 nan 0.000 0.490 128 D N 0.412 120.771 120.400 -0.067 0.000 2.701 128 D HA -0.154 4.489 4.640 0.005 0.000 0.235 128 D C 0.014 176.235 176.300 -0.132 0.000 1.155 128 D CA 0.428 54.393 54.000 -0.059 0.000 0.649 128 D CB -1.691 39.136 40.800 0.045 0.000 1.050 128 D HN 0.603 nan 8.370 nan 0.000 0.425 129 I N -0.798 119.699 120.570 -0.123 0.000 3.707 129 I HA 0.025 4.198 4.170 0.005 0.000 0.330 129 I C 0.027 176.090 176.117 -0.090 0.000 1.572 129 I CA -0.316 60.918 61.300 -0.110 0.000 1.104 129 I CB 0.122 38.061 38.000 -0.103 0.000 1.240 129 I HN -0.134 nan 8.210 nan 0.000 0.475 130 N N 2.025 120.677 118.700 -0.080 0.000 2.518 130 N HA 0.128 4.871 4.740 0.005 0.000 0.266 130 N C 0.088 175.506 175.510 -0.154 0.000 1.196 130 N CA 0.364 53.365 53.050 -0.082 0.000 0.947 130 N CB 1.214 39.669 38.487 -0.053 0.000 1.098 130 N HN 0.279 nan 8.380 nan 0.000 0.450 131 T N -0.691 113.749 114.554 -0.190 0.000 2.934 131 T HA 0.348 4.701 4.350 0.005 0.000 0.283 131 T C -1.827 172.664 174.700 -0.349 0.000 1.005 131 T CA -1.798 60.057 62.100 -0.409 0.000 1.041 131 T CB 1.794 70.524 68.868 -0.229 0.000 1.042 131 T HN 0.142 nan 8.240 nan 0.000 0.505 132 P HA -0.064 nan 4.420 nan 0.000 0.218 132 P C 1.325 178.574 177.300 -0.085 0.000 1.146 132 P CA 1.022 63.993 63.100 -0.215 0.000 0.820 132 P CB -0.063 31.530 31.700 -0.179 0.000 0.778 133 L N -1.849 119.326 121.223 -0.080 0.000 2.270 133 L HA -0.013 4.330 4.340 0.005 0.000 0.210 133 L C 2.255 179.102 176.870 -0.039 0.000 1.104 133 L CA 1.804 56.625 54.840 -0.031 0.000 0.804 133 L CB -1.216 40.846 42.059 0.005 0.000 0.937 133 L HN 0.121 nan 8.230 nan 0.000 0.450 134 T N -4.338 110.186 114.554 -0.051 0.000 3.057 134 T HA 0.017 4.370 4.350 0.005 0.000 0.254 134 T C 0.963 175.643 174.700 -0.034 0.000 1.094 134 T CA 0.000 62.077 62.100 -0.039 0.000 1.088 134 T CB -0.619 68.230 68.868 -0.031 0.000 0.934 134 T HN 0.202 nan 8.240 nan 0.000 0.497 135 T N 1.800 116.331 114.554 -0.038 0.000 2.946 135 T HA 0.223 4.575 4.350 0.005 0.000 0.311 135 T C 1.038 175.732 174.700 -0.010 0.000 1.063 135 T CA -0.225 61.864 62.100 -0.018 0.000 1.139 135 T CB 1.123 69.987 68.868 -0.007 0.000 0.994 135 T HN 0.172 nan 8.240 nan 0.000 0.547 136 S N 1.255 116.954 115.700 -0.002 0.000 2.441 136 S HA 0.112 4.585 4.470 0.005 0.000 0.224 136 S C 1.220 175.824 174.600 0.006 0.000 1.043 136 S CA 0.052 58.251 58.200 -0.001 0.000 0.948 136 S CB 0.067 63.268 63.200 0.001 0.000 0.810 136 S HN 0.946 nan 8.310 nan 0.000 0.504 137 S N 0.260 115.970 115.700 0.017 0.000 2.578 137 S HA 0.667 5.140 4.470 0.005 0.000 0.301 137 S C 0.646 175.265 174.600 0.032 0.000 1.091 137 S CA -0.495 57.719 58.200 0.024 0.000 1.032 137 S CB 1.592 64.813 63.200 0.035 0.000 1.064 137 S HN 0.198 nan 8.310 nan 0.000 0.508 138 G N 1.021 109.841 108.800 0.033 0.000 3.262 138 G HA2 0.107 4.070 3.960 0.005 0.000 0.228 138 G HA3 0.107 4.070 3.960 0.005 0.000 0.228 138 G C -0.063 174.876 174.900 0.064 0.000 1.197 138 G CA -0.577 44.552 45.100 0.048 0.000 0.819 138 G HN 0.661 nan 8.290 nan 0.000 0.531 139 N N 0.824 119.565 118.700 0.069 0.000 2.452 139 N HA 0.122 4.865 4.740 0.005 0.000 0.266 139 N C 1.215 176.832 175.510 0.179 0.000 1.175 139 N CA -0.130 52.971 53.050 0.085 0.000 0.945 139 N CB 1.918 40.436 38.487 0.051 0.000 1.063 139 N HN 0.043 nan 8.380 nan 0.000 0.472 140 L N 1.746 123.062 121.223 0.155 0.000 2.291 140 L HA -0.117 4.226 4.340 0.005 0.000 0.214 140 L C 2.030 179.045 176.870 0.241 0.000 1.120 140 L CA 0.761 55.698 54.840 0.161 0.000 0.799 140 L CB -0.415 41.717 42.059 0.122 0.000 0.925 140 L HN 0.729 nan 8.230 nan 0.000 0.446 141 H N -2.025 117.105 119.070 0.101 0.000 2.543 141 H HA -0.041 4.507 4.556 -0.014 0.000 0.286 141 H C 1.634 177.043 175.328 0.135 0.000 1.037 141 H CA 0.632 56.767 56.048 0.145 0.000 1.250 141 H CB -0.098 29.753 29.762 0.150 0.000 1.373 141 H HN 0.234 nan 8.280 nan 0.000 0.580 142 G N -0.075 108.774 108.800 0.080 0.000 3.605 142 G HA2 0.108 4.071 3.960 0.005 0.000 0.277 142 G HA3 0.108 4.071 3.960 0.005 0.000 0.277 142 G C 0.504 175.406 174.900 0.003 0.000 1.093 142 G CA -0.323 44.729 45.100 -0.080 0.000 0.821 142 G HN 0.493 nan 8.290 nan 0.000 0.532 143 Q N -0.673 119.164 119.800 0.061 0.000 2.113 143 Q HA 0.094 4.437 4.340 0.005 0.000 0.225 143 Q C -1.494 174.595 176.000 0.147 0.000 0.786 143 Q CA -0.866 54.979 55.803 0.071 0.000 0.989 143 Q CB 1.078 29.892 28.738 0.127 0.000 1.174 143 Q HN 0.185 nan 8.270 nan 0.000 0.470 144 P HA -0.246 nan 4.420 nan 0.000 0.214 144 P C 1.457 178.815 177.300 0.096 0.000 1.172 144 P CA 1.432 64.603 63.100 0.118 0.000 0.925 144 P CB 0.074 31.882 31.700 0.181 0.000 0.793 145 V N -0.295 119.552 119.914 -0.112 0.000 2.453 145 V HA -0.294 3.829 4.120 0.005 0.000 0.252 145 V C 2.442 178.514 176.094 -0.037 0.000 1.068 145 V CA 2.118 64.310 62.300 -0.179 0.000 1.070 145 V CB -1.899 29.687 31.823 -0.395 0.000 0.664 145 V HN 0.139 nan 8.190 nan 0.000 0.461 146 A N -0.266 122.553 122.820 -0.002 0.000 1.902 146 A HA -0.173 4.150 4.320 0.005 0.000 0.217 146 A C 1.907 179.514 177.584 0.037 0.000 1.181 146 A CA 1.806 53.821 52.037 -0.036 0.000 0.623 146 A CB -0.671 18.189 19.000 -0.234 0.000 0.818 146 A HN 0.512 nan 8.150 nan 0.000 0.443 147 F N -0.521 119.419 119.950 -0.016 0.000 2.748 147 F HA 0.155 4.645 4.527 -0.062 0.000 0.299 147 F C 1.702 177.503 175.800 0.002 0.000 1.154 147 F CA 0.526 58.549 58.000 0.040 0.000 1.446 147 F CB -0.112 38.841 39.000 -0.079 0.000 1.112 147 F HN 0.095 nan 8.300 nan 0.000 0.584 148 L N -1.183 120.129 121.223 0.148 0.000 2.425 148 L HA 0.142 4.484 4.340 0.005 0.000 0.215 148 L C 0.725 177.605 176.870 0.016 0.000 1.065 148 L CA 0.056 54.936 54.840 0.066 0.000 0.842 148 L CB -0.077 42.011 42.059 0.049 0.000 1.033 148 L HN -0.115 nan 8.230 nan 0.000 0.474 149 L N 1.219 122.442 121.223 0.000 0.000 2.462 149 L HA -0.014 4.329 4.340 0.005 0.000 0.272 149 L C 1.302 178.151 176.870 -0.034 0.000 1.166 149 L CA 0.198 55.024 54.840 -0.023 0.000 0.880 149 L CB 0.869 42.908 42.059 -0.032 0.000 1.142 149 L HN 0.156 nan 8.230 nan 0.000 0.473 150 K N 2.000 122.377 120.400 -0.038 0.000 2.057 150 K HA -0.176 4.147 4.320 0.005 0.000 0.207 150 K C 1.455 178.017 176.600 -0.063 0.000 1.049 150 K CA 1.370 57.627 56.287 -0.050 0.000 0.931 150 K CB 0.107 32.583 32.500 -0.039 0.000 0.714 150 K HN 0.515 nan 8.250 nan 0.000 0.440 151 E N 0.408 120.576 120.200 -0.053 0.000 2.401 151 E HA -0.133 4.220 4.350 0.005 0.000 0.199 151 E C 0.727 177.287 176.600 -0.066 0.000 1.023 151 E CA 0.655 57.022 56.400 -0.056 0.000 0.859 151 E CB 0.095 29.767 29.700 -0.046 0.000 0.780 151 E HN 0.044 nan 8.360 nan 0.000 0.523 152 L N -0.016 121.164 121.223 -0.073 0.000 2.769 152 L HA 0.179 4.522 4.340 0.005 0.000 0.240 152 L C 0.149 176.880 176.870 -0.231 0.000 1.163 152 L CA -0.076 54.716 54.840 -0.081 0.000 0.962 152 L CB -0.018 42.050 42.059 0.015 0.000 1.258 152 L HN -0.189 nan 8.230 nan 0.000 0.513 153 K N 0.157 120.424 120.400 -0.221 0.000 2.416 153 K HA 0.415 4.738 4.320 0.005 0.000 0.283 153 K C 1.338 177.746 176.600 -0.320 0.000 1.037 153 K CA 0.976 57.082 56.287 -0.301 0.000 0.995 153 K CB 0.201 32.592 32.500 -0.182 0.000 0.938 153 K HN 0.218 nan 8.250 nan 0.000 0.475 154 G N 3.863 112.397 108.800 -0.444 0.000 2.189 154 G HA2 -0.273 3.690 3.960 0.005 0.000 0.267 154 G HA3 -0.273 3.690 3.960 0.005 0.000 0.267 154 G C 0.538 175.265 174.900 -0.287 0.000 0.975 154 G CA 0.508 45.413 45.100 -0.324 0.000 0.644 154 G HN 0.611 nan 8.290 nan 0.000 0.537 155 K N -0.460 119.724 120.400 -0.360 0.000 2.444 155 K HA 0.335 4.657 4.320 0.005 0.000 0.193 155 K C 0.484 177.061 176.600 -0.039 0.000 1.024 155 K CA 0.689 56.882 56.287 -0.156 0.000 1.077 155 K CB -0.138 32.320 32.500 -0.070 0.000 0.833 155 K HN 0.857 nan 8.250 nan 0.000 0.517 156 F N -0.370 119.522 119.950 -0.096 0.000 2.650 156 F HA 0.459 5.027 4.527 0.068 0.000 0.310 156 F C -2.899 172.865 175.800 -0.059 0.000 1.112 156 F CA -2.619 55.329 58.000 -0.087 0.000 0.986 156 F CB 0.662 39.571 39.000 -0.151 0.000 1.285 156 F HN -0.245 nan 8.300 nan 0.000 0.440 157 P HA 0.020 nan 4.420 nan 0.000 0.265 157 P C -0.712 176.733 177.300 0.243 0.000 1.187 157 P CA 0.071 63.318 63.100 0.244 0.000 0.766 157 P CB 0.790 32.705 31.700 0.358 0.000 0.820 158 D N 1.193 121.651 120.400 0.096 0.000 2.455 158 D HA 0.089 4.732 4.640 0.005 0.000 0.241 158 D C 0.217 176.408 176.300 -0.183 0.000 1.138 158 D CA 0.238 54.246 54.000 0.014 0.000 0.877 158 D CB 0.772 41.573 40.800 0.002 0.000 1.187 158 D HN 0.055 nan 8.370 nan 0.000 0.451 159 V N 3.944 123.757 119.914 -0.170 0.000 2.532 159 V HA 0.234 4.357 4.120 0.005 0.000 0.295 159 V C -2.099 173.936 176.094 -0.098 0.000 1.041 159 V CA -1.847 60.191 62.300 -0.436 0.000 0.926 159 V CB 1.522 33.261 31.823 -0.139 0.000 0.992 159 V HN 0.367 nan 8.190 nan 0.000 0.457 160 P HA 0.248 nan 4.420 nan 0.000 0.260 160 P C 0.844 178.215 177.300 0.118 0.000 1.207 160 P CA 1.306 64.407 63.100 0.002 0.000 0.780 160 P CB 0.320 32.027 31.700 0.012 0.000 0.789 161 G N 2.047 110.898 108.800 0.085 0.000 2.179 161 G HA2 -0.272 3.691 3.960 0.005 0.000 0.220 161 G HA3 -0.272 3.691 3.960 0.005 0.000 0.220 161 G C 0.396 175.223 174.900 -0.122 0.000 0.990 161 G CA -0.468 44.619 45.100 -0.022 0.000 0.646 161 G HN 0.436 nan 8.290 nan 0.000 0.517 162 F N 1.914 121.889 119.950 0.042 0.000 2.661 162 F HA 0.244 4.792 4.527 0.035 0.000 0.306 162 F C 2.221 177.862 175.800 -0.264 0.000 1.094 162 F CA 0.758 58.658 58.000 -0.165 0.000 1.254 162 F CB 0.644 39.617 39.000 -0.045 0.000 1.040 162 F HN 0.179 nan 8.300 nan 0.000 0.562 163 S N 0.625 116.365 115.700 0.067 0.000 2.400 163 S HA -0.232 4.241 4.470 0.005 0.000 0.232 163 S C 1.877 176.490 174.600 0.021 0.000 1.025 163 S CA 1.225 59.454 58.200 0.049 0.000 0.993 163 S CB -0.938 62.316 63.200 0.090 0.000 0.808 163 S HN 0.723 nan 8.310 nan 0.000 0.478 164 W N 2.321 123.657 121.300 0.059 0.000 2.465 164 W HA 0.221 4.886 4.660 0.008 0.000 0.268 164 W C -0.156 176.405 176.519 0.070 0.000 1.242 164 W CA -0.242 57.127 57.345 0.041 0.000 1.248 164 W CB -1.111 28.351 29.460 0.003 0.000 1.118 164 W HN -0.025 nan 8.180 nan 0.000 0.587 165 V N 3.334 122.737 119.914 -0.852 0.000 2.655 165 V HA 0.088 4.211 4.120 0.005 0.000 0.300 165 V C 0.320 176.287 176.094 -0.213 0.000 1.044 165 V CA 0.790 62.650 62.300 -0.734 0.000 1.095 165 V CB 0.829 32.231 31.823 -0.700 0.000 0.952 165 V HN -0.002 nan 8.190 nan 0.000 0.485 166 T N 6.822 121.317 114.554 -0.099 0.000 2.864 166 T HA 0.342 4.695 4.350 0.005 0.000 0.299 166 T C -2.560 172.130 174.700 -0.017 0.000 1.011 166 T CA -1.164 60.919 62.100 -0.028 0.000 0.975 166 T CB 1.453 70.334 68.868 0.023 0.000 0.962 166 T HN 0.439 nan 8.240 nan 0.000 0.448 167 P HA 0.029 nan 4.420 nan 0.000 0.253 167 P C 0.885 178.180 177.300 -0.007 0.000 1.170 167 P CA -0.112 62.978 63.100 -0.016 0.000 0.806 167 P CB -0.192 31.484 31.700 -0.039 0.000 0.775 168 C N 3.800 123.103 119.300 0.004 0.000 2.674 168 C HA 0.294 4.757 4.460 0.005 0.000 0.276 168 C C 1.054 176.040 174.990 -0.006 0.000 1.300 168 C CA -0.287 58.734 59.018 0.005 0.000 1.732 168 C CB -0.820 26.932 27.740 0.019 0.000 2.076 168 C HN 0.479 nan 8.230 nan 0.000 0.548 169 I N 1.478 122.041 120.570 -0.011 0.000 2.740 169 I HA 0.693 4.865 4.170 0.005 0.000 0.303 169 I C -0.296 175.809 176.117 -0.021 0.000 1.044 169 I CA -0.506 60.784 61.300 -0.017 0.000 1.064 169 I CB 1.607 39.596 38.000 -0.019 0.000 1.249 169 I HN 0.284 nan 8.210 nan 0.000 0.433 170 S N 3.253 118.941 115.700 -0.019 0.000 2.745 170 S HA 0.722 5.195 4.470 0.005 0.000 0.292 170 S C 1.164 175.756 174.600 -0.013 0.000 1.133 170 S CA -0.163 58.025 58.200 -0.020 0.000 0.998 170 S CB 1.438 64.626 63.200 -0.019 0.000 1.087 170 S HN 1.100 nan 8.310 nan 0.000 0.551 171 A N 0.600 123.415 122.820 -0.009 0.000 2.076 171 A HA -0.060 4.262 4.320 0.005 0.000 0.220 171 A C 1.795 179.416 177.584 0.060 0.000 1.160 171 A CA 1.182 53.225 52.037 0.010 0.000 0.653 171 A CB -0.610 18.392 19.000 0.004 0.000 0.801 171 A HN 0.643 nan 8.150 nan 0.000 0.455 172 K N 0.274 120.702 120.400 0.046 0.000 2.426 172 K HA 0.028 4.351 4.320 0.005 0.000 0.193 172 K C 0.026 176.642 176.600 0.026 0.000 1.028 172 K CA 0.530 56.850 56.287 0.055 0.000 1.047 172 K CB 0.019 32.502 32.500 -0.028 0.000 0.821 172 K HN 0.503 nan 8.250 nan 0.000 0.513 173 D N 0.181 120.599 120.400 0.031 0.000 2.368 173 D HA 0.113 4.756 4.640 0.005 0.000 0.218 173 D C 0.171 176.510 176.300 0.065 0.000 1.112 173 D CA 0.012 54.029 54.000 0.028 0.000 0.834 173 D CB 0.872 41.672 40.800 0.001 0.000 0.953 173 D HN 0.138 nan 8.370 nan 0.000 0.505 174 I N 0.555 121.175 120.570 0.084 0.000 2.608 174 I HA 0.322 4.495 4.170 0.005 0.000 0.295 174 I C -1.588 174.563 176.117 0.057 0.000 1.049 174 I CA -0.816 60.495 61.300 0.019 0.000 1.063 174 I CB 2.418 40.333 38.000 -0.142 0.000 1.248 174 I HN -0.402 nan 8.210 nan 0.000 0.424 175 V N 6.904 126.834 119.914 0.028 0.000 2.569 175 V HA 0.371 4.494 4.120 0.005 0.000 0.301 175 V C -1.246 174.903 176.094 0.092 0.000 1.044 175 V CA -0.551 61.807 62.300 0.098 0.000 0.874 175 V CB 1.632 33.571 31.823 0.192 0.000 1.002 175 V HN 0.508 nan 8.190 nan 0.000 0.424 176 Y N 4.761 125.196 120.300 0.225 0.000 2.308 176 Y HA 0.692 5.240 4.550 -0.003 0.000 0.329 176 Y C 0.287 176.341 175.900 0.257 0.000 1.111 176 Y CA -0.619 57.624 58.100 0.238 0.000 1.179 176 Y CB 1.434 39.999 38.460 0.176 0.000 1.201 176 Y HN 0.434 nan 8.280 nan 0.000 0.483 177 I N 1.676 122.461 120.570 0.359 0.000 2.534 177 I HA 0.488 4.661 4.170 0.005 0.000 0.288 177 I C 0.483 176.680 176.117 0.133 0.000 1.077 177 I CA -0.498 60.924 61.300 0.204 0.000 1.051 177 I CB 2.084 40.101 38.000 0.028 0.000 1.234 177 I HN 0.803 nan 8.210 nan 0.000 0.425 178 G N 5.098 113.973 108.800 0.124 0.000 2.211 178 G HA2 -0.166 3.797 3.960 0.005 0.000 0.201 178 G HA3 -0.166 3.797 3.960 0.005 0.000 0.201 178 G C 0.150 175.082 174.900 0.053 0.000 0.997 178 G CA -0.730 44.413 45.100 0.072 0.000 0.652 178 G HN 0.455 nan 8.290 nan 0.000 0.500 179 L N 0.747 122.011 121.223 0.069 0.000 2.559 179 L HA 0.304 4.647 4.340 0.005 0.000 0.282 179 L C 1.701 178.564 176.870 -0.012 0.000 1.232 179 L CA 1.443 56.279 54.840 -0.006 0.000 0.885 179 L CB 0.289 42.335 42.059 -0.022 0.000 1.131 179 L HN 0.620 nan 8.230 nan 0.000 0.498 180 R N 0.310 120.770 120.500 -0.067 0.000 2.320 180 R HA 0.119 4.462 4.340 0.005 0.000 0.218 180 R C -0.746 175.519 176.300 -0.058 0.000 0.694 180 R CA -0.354 55.720 56.100 -0.044 0.000 0.936 180 R CB 0.197 30.482 30.300 -0.025 0.000 1.574 180 R HN 0.530 nan 8.270 nan 0.000 0.463 181 D N 1.425 121.771 120.400 -0.090 0.000 2.517 181 D HA 0.268 4.911 4.640 0.005 0.000 0.263 181 D C -1.382 174.927 176.300 0.016 0.000 1.233 181 D CA -0.254 53.732 54.000 -0.023 0.000 0.849 181 D CB 1.680 42.489 40.800 0.014 0.000 1.261 181 D HN 0.065 nan 8.370 nan 0.000 0.516 182 V N 2.445 122.346 119.914 -0.021 0.000 2.459 182 V HA 0.388 4.511 4.120 0.005 0.000 0.295 182 V C 0.232 176.320 176.094 -0.010 0.000 1.029 182 V CA -0.948 61.336 62.300 -0.028 0.000 0.874 182 V CB 1.867 33.647 31.823 -0.072 0.000 0.985 182 V HN 0.297 nan 8.190 nan 0.000 0.438 183 D N 5.503 125.904 120.400 0.003 0.000 2.362 183 D HA 0.197 4.840 4.640 0.005 0.000 0.242 183 D C -1.490 174.824 176.300 0.023 0.000 1.132 183 D CA -1.567 52.437 54.000 0.007 0.000 0.907 183 D CB 1.235 42.038 40.800 0.004 0.000 1.195 183 D HN 0.235 nan 8.370 nan 0.000 0.429 184 P HA -0.142 nan 4.420 nan 0.000 0.215 184 P C 1.410 178.763 177.300 0.088 0.000 1.157 184 P CA 1.657 64.785 63.100 0.046 0.000 0.874 184 P CB 0.151 31.857 31.700 0.010 0.000 0.790 185 G N 0.050 108.876 108.800 0.044 0.000 2.491 185 G HA2 -0.294 3.669 3.960 0.005 0.000 0.218 185 G HA3 -0.294 3.669 3.960 0.005 0.000 0.218 185 G C 1.452 176.406 174.900 0.089 0.000 1.180 185 G CA 0.938 46.073 45.100 0.057 0.000 0.774 185 G HN 0.291 nan 8.290 nan 0.000 0.562 186 E N -0.578 119.641 120.200 0.031 0.000 2.085 186 E HA -0.195 4.158 4.350 0.005 0.000 0.194 186 E C 2.199 178.775 176.600 -0.041 0.000 0.994 186 E CA 0.924 57.310 56.400 -0.023 0.000 0.801 186 E CB -0.326 29.336 29.700 -0.064 0.000 0.743 186 E HN 0.603 nan 8.360 nan 0.000 0.453 187 H N -0.321 118.702 119.070 -0.077 0.000 2.423 187 H HA -0.165 4.390 4.556 -0.001 0.000 0.297 187 H C 1.975 177.265 175.328 -0.063 0.000 1.075 187 H CA 1.395 57.375 56.048 -0.113 0.000 1.342 187 H CB 0.013 29.726 29.762 -0.082 0.000 1.395 187 H HN 0.229 nan 8.280 nan 0.000 0.530 188 Y N 1.365 121.603 120.300 -0.103 0.000 2.114 188 Y HA -0.193 4.354 4.550 -0.005 0.000 0.284 188 Y C 2.613 178.419 175.900 -0.156 0.000 1.143 188 Y CA 1.760 59.792 58.100 -0.114 0.000 1.135 188 Y CB -0.683 37.752 38.460 -0.041 0.000 0.980 188 Y HN 0.095 nan 8.280 nan 0.000 0.499 189 I N 0.808 121.303 120.570 -0.125 0.000 2.118 189 I HA -0.364 3.809 4.170 0.005 0.000 0.241 189 I C 2.547 178.507 176.117 -0.261 0.000 1.070 189 I CA 2.328 63.514 61.300 -0.191 0.000 1.327 189 I CB -0.774 37.189 38.000 -0.062 0.000 1.034 189 I HN 0.433 nan 8.210 nan 0.000 0.405 190 I N -1.194 119.213 120.570 -0.271 0.000 2.361 190 I HA -0.214 3.959 4.170 0.005 0.000 0.251 190 I C 2.392 178.329 176.117 -0.301 0.000 1.133 190 I CA 1.412 62.549 61.300 -0.273 0.000 1.413 190 I CB -0.496 37.283 38.000 -0.369 0.000 1.073 190 I HN 0.092 nan 8.210 nan 0.000 0.424 191 K N 1.347 121.494 120.400 -0.422 0.000 2.031 191 K HA -0.033 4.290 4.320 0.005 0.000 0.205 191 K C 2.210 178.635 176.600 -0.293 0.000 1.049 191 K CA 1.901 57.976 56.287 -0.353 0.000 0.939 191 K CB -0.949 31.291 32.500 -0.433 0.000 0.717 191 K HN 0.356 nan 8.250 nan 0.000 0.438 192 T N 2.002 116.302 114.554 -0.423 0.000 2.720 192 T HA -0.106 4.247 4.350 0.005 0.000 0.268 192 T C 1.599 176.164 174.700 -0.226 0.000 1.037 192 T CA 1.038 62.904 62.100 -0.390 0.000 1.144 192 T CB -0.088 68.403 68.868 -0.629 0.000 0.864 192 T HN -0.041 nan 8.240 nan 0.000 0.444 193 L N 0.406 121.512 121.223 -0.194 0.000 2.599 193 L HA 0.337 4.680 4.340 0.005 0.000 0.230 193 L C 1.799 178.629 176.870 -0.066 0.000 1.141 193 L CA 0.550 55.324 54.840 -0.111 0.000 0.877 193 L CB -0.911 41.093 42.059 -0.092 0.000 1.009 193 L HN 0.453 nan 8.230 nan 0.000 0.447 194 G N 0.191 108.947 108.800 -0.072 0.000 2.225 194 G HA2 -0.306 3.657 3.960 0.005 0.000 0.267 194 G HA3 -0.306 3.657 3.960 0.005 0.000 0.267 194 G C 0.469 175.384 174.900 0.026 0.000 1.024 194 G CA 0.149 45.237 45.100 -0.021 0.000 0.784 194 G HN 0.334 nan 8.290 nan 0.000 0.507 195 I N -0.101 120.483 120.570 0.023 0.000 2.618 195 I HA 0.173 4.346 4.170 0.005 0.000 0.284 195 I C 0.902 177.100 176.117 0.135 0.000 1.146 195 I CA -0.274 61.073 61.300 0.078 0.000 1.425 195 I CB 0.784 38.830 38.000 0.078 0.000 1.383 195 I HN 0.052 nan 8.210 nan 0.000 0.562 196 K N 7.126 127.549 120.400 0.038 0.000 2.298 196 K HA 0.300 4.623 4.320 0.005 0.000 0.280 196 K C -1.095 175.560 176.600 0.092 0.000 1.032 196 K CA 0.076 56.261 56.287 -0.170 0.000 0.958 196 K CB 0.459 32.501 32.500 -0.763 0.000 0.978 196 K HN 0.432 nan 8.250 nan 0.000 0.472 197 Y N 0.782 120.939 120.300 -0.239 0.000 2.638 197 Y HA 0.620 5.179 4.550 0.015 0.000 0.335 197 Y C -1.570 174.130 175.900 -0.334 0.000 1.155 197 Y CA -1.733 56.339 58.100 -0.046 0.000 1.046 197 Y CB 0.985 39.474 38.460 0.049 0.000 1.303 197 Y HN 0.327 nan 8.280 nan 0.000 0.460 198 F N 2.033 122.020 119.950 0.062 0.000 2.810 198 F HA 0.508 5.036 4.527 0.002 0.000 0.373 198 F C 0.231 176.081 175.800 0.084 0.000 1.174 198 F CA -0.692 57.283 58.000 -0.041 0.000 1.141 198 F CB 1.653 40.624 39.000 -0.048 0.000 1.420 198 F HN 0.744 nan 8.300 nan 0.000 0.518 199 S N 2.204 118.040 115.700 0.227 0.000 2.641 199 S HA 0.226 4.699 4.470 0.005 0.000 0.261 199 S C 1.504 176.180 174.600 0.128 0.000 1.257 199 S CA -0.790 57.528 58.200 0.196 0.000 0.983 199 S CB 0.776 64.097 63.200 0.203 0.000 0.990 199 S HN 0.495 nan 8.310 nan 0.000 0.572 200 M N 1.386 121.039 119.600 0.088 0.000 2.144 200 M HA -0.100 4.383 4.480 0.005 0.000 0.260 200 M C 2.379 178.713 176.300 0.057 0.000 1.067 200 M CA 2.201 57.541 55.300 0.067 0.000 1.095 200 M CB -2.552 30.077 32.600 0.049 0.000 1.365 200 M HN 0.987 nan 8.290 nan 0.000 0.406 201 T N -1.204 113.380 114.554 0.050 0.000 2.720 201 T HA -0.170 4.183 4.350 0.005 0.000 0.268 201 T C 1.669 176.387 174.700 0.029 0.000 1.037 201 T CA 1.606 63.725 62.100 0.032 0.000 1.144 201 T CB -0.391 68.491 68.868 0.023 0.000 0.864 201 T HN 0.278 nan 8.240 nan 0.000 0.444 202 E N 0.724 120.945 120.200 0.035 0.000 2.152 202 E HA 0.044 4.397 4.350 0.005 0.000 0.192 202 E C 2.340 178.998 176.600 0.096 0.000 0.983 202 E CA 0.378 56.805 56.400 0.046 0.000 0.818 202 E CB -0.532 29.177 29.700 0.014 0.000 0.758 202 E HN 0.365 nan 8.360 nan 0.000 0.467 203 V N 1.474 121.446 119.914 0.097 0.000 2.358 203 V HA -0.233 3.890 4.120 0.005 0.000 0.246 203 V C 1.506 177.620 176.094 0.032 0.000 1.047 203 V CA 1.874 64.212 62.300 0.062 0.000 1.035 203 V CB -0.419 31.436 31.823 0.053 0.000 0.658 203 V HN 0.229 nan 8.190 nan 0.000 0.452 204 D N 0.093 120.512 120.400 0.032 0.000 2.097 204 D HA -0.198 4.445 4.640 0.005 0.000 0.195 204 D C 2.140 178.448 176.300 0.013 0.000 0.989 204 D CA 1.663 55.675 54.000 0.020 0.000 0.827 204 D CB -0.178 40.634 40.800 0.021 0.000 0.966 204 D HN 0.440 nan 8.370 nan 0.000 0.456 205 K N 0.448 120.857 120.400 0.016 0.000 2.026 205 K HA -0.073 4.249 4.320 0.005 0.000 0.208 205 K C 2.207 178.812 176.600 0.010 0.000 1.048 205 K CA 0.888 57.181 56.287 0.010 0.000 0.929 205 K CB -0.068 32.435 32.500 0.005 0.000 0.713 205 K HN 0.087 nan 8.250 nan 0.000 0.439 206 L N -0.315 120.921 121.223 0.021 0.000 2.249 206 L HA 0.196 4.539 4.340 0.005 0.000 0.207 206 L C 0.785 177.650 176.870 -0.009 0.000 1.090 206 L CA 0.270 55.121 54.840 0.018 0.000 0.802 206 L CB -0.084 42.007 42.059 0.053 0.000 0.947 206 L HN 0.544 nan 8.230 nan 0.000 0.453 207 G N 0.157 108.945 108.800 -0.019 0.000 2.719 207 G HA2 -0.218 3.745 3.960 0.005 0.000 0.686 207 G HA3 -0.218 3.745 3.960 0.005 0.000 0.686 207 G C -0.048 174.803 174.900 -0.083 0.000 1.201 207 G CA -0.307 44.759 45.100 -0.056 0.000 0.768 207 G HN -0.021 nan 8.290 nan 0.000 0.629 208 I N 2.081 122.576 120.570 -0.125 0.000 2.567 208 I HA 0.103 4.276 4.170 0.005 0.000 0.257 208 I C 2.439 178.473 176.117 -0.140 0.000 1.184 208 I CA 2.784 64.006 61.300 -0.130 0.000 1.451 208 I CB -0.518 37.408 38.000 -0.124 0.000 1.089 208 I HN 0.886 nan 8.210 nan 0.000 0.441 209 G N -0.111 108.549 108.800 -0.232 0.000 2.404 209 G HA2 -0.296 3.667 3.960 0.005 0.000 0.215 209 G HA3 -0.296 3.667 3.960 0.005 0.000 0.215 209 G C 1.719 176.619 174.900 -0.000 0.000 1.174 209 G CA 0.834 45.861 45.100 -0.121 0.000 0.780 209 G HN 0.308 nan 8.290 nan 0.000 0.537 210 K N 0.387 120.764 120.400 -0.038 0.000 2.217 210 K HA 0.086 4.408 4.320 0.005 0.000 0.202 210 K C 2.423 178.982 176.600 -0.068 0.000 1.051 210 K CA 0.746 57.023 56.287 -0.018 0.000 0.952 210 K CB -0.520 31.980 32.500 0.000 0.000 0.736 210 K HN 0.165 nan 8.250 nan 0.000 0.453 211 V N 0.738 120.565 119.914 -0.145 0.000 2.295 211 V HA -0.259 3.864 4.120 0.005 0.000 0.246 211 V C 2.292 178.044 176.094 -0.570 0.000 1.049 211 V CA 1.657 63.704 62.300 -0.421 0.000 1.024 211 V CB -0.428 31.137 31.823 -0.431 0.000 0.648 211 V HN 0.336 nan 8.190 nan 0.000 0.447 212 M N -0.653 118.739 119.600 -0.347 0.000 2.132 212 M HA -0.138 4.345 4.480 0.005 0.000 0.263 212 M C 2.139 178.179 176.300 -0.435 0.000 1.065 212 M CA 1.481 56.502 55.300 -0.466 0.000 1.122 212 M CB -1.259 31.209 32.600 -0.221 0.000 1.365 212 M HN 0.450 nan 8.290 nan 0.000 0.411 213 E N 0.405 120.537 120.200 -0.114 0.000 2.058 213 E HA -0.222 4.131 4.350 0.005 0.000 0.194 213 E C 1.860 178.480 176.600 0.034 0.000 0.997 213 E CA 1.516 57.944 56.400 0.046 0.000 0.801 213 E CB 0.103 29.842 29.700 0.065 0.000 0.746 213 E HN 0.543 nan 8.360 nan 0.000 0.450 214 E N -0.726 119.460 120.200 -0.023 0.000 2.106 214 E HA -0.139 4.214 4.350 0.005 0.000 0.192 214 E C 2.121 178.781 176.600 0.101 0.000 0.984 214 E CA 1.631 58.080 56.400 0.082 0.000 0.806 214 E CB 0.012 29.830 29.700 0.197 0.000 0.750 214 E HN 0.418 nan 8.360 nan 0.000 0.458 215 T N -0.480 113.989 114.554 -0.141 0.000 2.867 215 T HA -0.116 4.237 4.350 0.005 0.000 0.268 215 T C 1.564 176.320 174.700 0.092 0.000 1.057 215 T CA 0.738 62.796 62.100 -0.069 0.000 1.136 215 T CB -0.272 68.378 68.868 -0.364 0.000 0.874 215 T HN -0.013 nan 8.240 nan 0.000 0.466 216 F N 2.751 122.743 119.950 0.069 0.000 2.149 216 F HA 0.070 4.600 4.527 0.005 0.000 0.294 216 F C 3.000 178.844 175.800 0.074 0.000 1.095 216 F CA 0.457 58.491 58.000 0.056 0.000 1.276 216 F CB -1.176 37.833 39.000 0.015 0.000 1.023 216 F HN 0.285 nan 8.300 nan 0.000 0.480 217 S N -0.979 114.891 115.700 0.284 0.000 2.442 217 S HA -0.260 4.213 4.470 0.005 0.000 0.236 217 S C 1.925 176.640 174.600 0.191 0.000 1.007 217 S CA 0.967 59.281 58.200 0.189 0.000 0.965 217 S CB -1.295 61.998 63.200 0.156 0.000 0.773 217 S HN 0.492 nan 8.310 nan 0.000 0.504 218 Y N 1.613 121.981 120.300 0.114 0.000 2.314 218 Y HA 0.325 4.877 4.550 0.004 0.000 0.294 218 Y C 1.809 177.761 175.900 0.087 0.000 1.119 218 Y CA 0.902 59.059 58.100 0.094 0.000 1.179 218 Y CB -0.055 38.472 38.460 0.112 0.000 1.025 218 Y HN 0.198 nan 8.280 nan 0.000 0.541 219 L N -0.563 120.740 121.223 0.134 0.000 2.463 219 L HA 0.088 4.431 4.340 0.005 0.000 0.219 219 L C 0.992 177.877 176.870 0.025 0.000 1.088 219 L CA 0.426 55.288 54.840 0.037 0.000 0.849 219 L CB 0.153 42.320 42.059 0.180 0.000 1.012 219 L HN 0.220 nan 8.230 nan 0.000 0.468 220 L N -1.700 119.565 121.223 0.070 0.000 3.016 220 L HA 0.303 4.646 4.340 0.005 0.000 0.267 220 L C 2.131 179.008 176.870 0.012 0.000 1.182 220 L CA 0.026 54.883 54.840 0.028 0.000 0.997 220 L CB 0.105 42.175 42.059 0.019 0.000 1.354 220 L HN 0.066 nan 8.230 nan 0.000 0.569 221 G N 1.123 109.934 108.800 0.019 0.000 2.514 221 G HA2 -0.235 3.727 3.960 0.005 0.000 0.217 221 G HA3 -0.235 3.727 3.960 0.005 0.000 0.217 221 G C 1.698 176.593 174.900 -0.008 0.000 1.198 221 G CA 0.722 45.830 45.100 0.014 0.000 0.780 221 G HN 0.234 nan 8.290 nan 0.000 0.565 222 R N -0.213 120.272 120.500 -0.027 0.000 2.060 222 R HA 0.105 4.448 4.340 0.005 0.000 0.225 222 R C 0.319 176.604 176.300 -0.024 0.000 1.155 222 R CA 0.818 56.901 56.100 -0.027 0.000 0.930 222 R CB -0.161 30.116 30.300 -0.039 0.000 0.829 222 R HN 0.150 nan 8.270 nan 0.000 0.433 223 K N 1.649 122.032 120.400 -0.029 0.000 2.259 223 K HA 0.278 4.601 4.320 0.005 0.000 0.252 223 K C -0.731 175.854 176.600 -0.026 0.000 0.936 223 K CA -0.899 55.373 56.287 -0.024 0.000 0.810 223 K CB 1.943 34.430 32.500 -0.022 0.000 1.143 223 K HN -0.236 nan 8.250 nan 0.000 0.427 224 K N 3.211 123.594 120.400 -0.028 0.000 2.297 224 K HA 0.206 4.529 4.320 0.005 0.000 0.286 224 K C 0.346 176.927 176.600 -0.031 0.000 1.053 224 K CA -0.137 56.127 56.287 -0.038 0.000 0.940 224 K CB 0.633 33.104 32.500 -0.048 0.000 1.019 224 K HN 0.600 nan 8.250 nan 0.000 0.475 225 R N 2.180 122.662 120.500 -0.031 0.000 2.869 225 R HA 0.610 4.953 4.340 0.005 0.000 0.263 225 R C -2.798 173.478 176.300 -0.040 0.000 1.066 225 R CA -2.298 53.785 56.100 -0.028 0.000 0.960 225 R CB 0.029 30.320 30.300 -0.015 0.000 1.221 225 R HN 0.213 nan 8.270 nan 0.000 0.474 226 P HA 0.201 nan 4.420 nan 0.000 0.269 226 P C -0.559 176.743 177.300 0.003 0.000 1.209 226 P CA -0.001 63.054 63.100 -0.075 0.000 0.776 226 P CB 0.477 32.063 31.700 -0.189 0.000 0.876 227 I N 2.144 122.745 120.570 0.052 0.000 2.441 227 I HA 0.289 4.462 4.170 0.005 0.000 0.295 227 I C 0.140 176.376 176.117 0.198 0.000 0.994 227 I CA -0.583 60.783 61.300 0.109 0.000 1.144 227 I CB 1.282 39.336 38.000 0.090 0.000 1.314 227 I HN 0.421 nan 8.210 nan 0.000 0.445 228 H N 6.190 125.344 119.070 0.139 0.000 2.638 228 H HA 0.437 4.996 4.556 0.005 0.000 0.317 228 H C -1.296 174.121 175.328 0.148 0.000 1.006 228 H CA -0.754 55.416 56.048 0.202 0.000 1.222 228 H CB 1.307 31.206 29.762 0.230 0.000 1.419 228 H HN 0.405 nan 8.280 nan 0.000 0.489 229 L N 4.810 126.021 121.223 -0.021 0.000 2.259 229 L HA 0.365 4.708 4.340 0.005 0.000 0.288 229 L C -0.554 176.327 176.870 0.019 0.000 1.051 229 L CA 0.082 54.947 54.840 0.042 0.000 0.824 229 L CB 1.017 43.092 42.059 0.026 0.000 1.206 229 L HN 0.539 nan 8.230 nan 0.000 0.429 230 S N 5.415 121.163 115.700 0.080 0.000 2.434 230 S HA 0.413 4.886 4.470 0.005 0.000 0.318 230 S C -0.795 173.664 174.600 -0.234 0.000 1.062 230 S CA -0.405 57.752 58.200 -0.072 0.000 1.116 230 S CB -0.276 62.750 63.200 -0.291 0.000 0.977 230 S HN 0.432 nan 8.310 nan 0.000 0.480 231 F N 4.649 124.450 119.950 -0.248 0.000 2.334 231 F HA 0.343 4.873 4.527 0.006 0.000 0.367 231 F C 0.151 175.778 175.800 -0.288 0.000 1.115 231 F CA -1.464 56.406 58.000 -0.217 0.000 1.116 231 F CB 0.795 39.721 39.000 -0.124 0.000 1.230 231 F HN 0.425 nan 8.300 nan 0.000 0.484 232 D N 5.117 125.486 120.400 -0.053 0.000 2.347 232 D HA 0.039 4.682 4.640 0.005 0.000 0.235 232 D C 1.121 177.569 176.300 0.247 0.000 1.149 232 D CA 0.128 54.103 54.000 -0.041 0.000 0.850 232 D CB 1.582 42.402 40.800 0.034 0.000 1.061 232 D HN 0.437 nan 8.370 nan 0.000 0.487 233 V N 3.840 123.892 119.914 0.230 0.000 2.764 233 V HA -0.287 3.836 4.120 0.005 0.000 0.261 233 V C 1.451 177.686 176.094 0.236 0.000 1.108 233 V CA 2.364 64.808 62.300 0.241 0.000 1.129 233 V CB -0.462 31.428 31.823 0.111 0.000 0.701 233 V HN 0.650 nan 8.190 nan 0.000 0.495 234 D N -0.913 119.614 120.400 0.212 0.000 2.363 234 D HA 0.042 4.685 4.640 0.005 0.000 0.226 234 D C 1.901 178.303 176.300 0.171 0.000 1.020 234 D CA 0.895 55.016 54.000 0.202 0.000 0.892 234 D CB -0.410 40.537 40.800 0.245 0.000 0.900 234 D HN 0.343 nan 8.370 nan 0.000 0.531 235 G N 0.092 109.001 108.800 0.182 0.000 2.471 235 G HA2 0.003 3.966 3.960 0.005 0.000 0.219 235 G HA3 0.003 3.966 3.960 0.005 0.000 0.219 235 G C 0.735 175.731 174.900 0.160 0.000 1.125 235 G CA 0.069 45.237 45.100 0.114 0.000 0.775 235 G HN 0.270 nan 8.290 nan 0.000 0.548 236 L N 0.224 121.593 121.223 0.243 0.000 2.439 236 L HA 0.265 4.608 4.340 0.005 0.000 0.259 236 L C 0.225 177.260 176.870 0.275 0.000 1.129 236 L CA -0.834 54.173 54.840 0.279 0.000 0.803 236 L CB 0.957 43.215 42.059 0.331 0.000 1.161 236 L HN 0.075 nan 8.230 nan 0.000 0.462 237 D N 1.351 121.968 120.400 0.363 0.000 2.382 237 D HA 0.051 4.694 4.640 0.005 0.000 0.245 237 D C -1.795 174.594 176.300 0.148 0.000 1.120 237 D CA -1.354 52.785 54.000 0.232 0.000 0.890 237 D CB 1.966 42.898 40.800 0.220 0.000 1.201 237 D HN 0.214 nan 8.370 nan 0.000 0.433 238 P HA -0.159 nan 4.420 nan 0.000 0.219 238 P C 1.343 178.607 177.300 -0.060 0.000 1.144 238 P CA 0.547 63.662 63.100 0.024 0.000 0.806 238 P CB 0.309 32.019 31.700 0.016 0.000 0.771 239 V N -2.474 117.312 119.914 -0.213 0.000 2.970 239 V HA -0.148 3.975 4.120 0.005 0.000 0.260 239 V C 1.470 177.261 176.094 -0.506 0.000 1.100 239 V CA 1.613 63.659 62.300 -0.423 0.000 1.122 239 V CB -0.938 30.482 31.823 -0.672 0.000 0.721 239 V HN 0.052 nan 8.190 nan 0.000 0.483 240 F N -0.309 119.664 119.950 0.039 0.000 2.637 240 F HA 0.160 4.689 4.527 0.003 0.000 0.284 240 F C 1.459 177.279 175.800 0.033 0.000 1.105 240 F CA 0.746 58.765 58.000 0.031 0.000 1.356 240 F CB -0.036 39.021 39.000 0.095 0.000 1.096 240 F HN 0.148 nan 8.300 nan 0.000 0.616 241 T N -1.623 113.061 114.554 0.217 0.000 3.504 241 T HA 0.274 4.627 4.350 0.005 0.000 0.286 241 T C -2.056 172.705 174.700 0.102 0.000 1.530 241 T CA -1.558 60.631 62.100 0.149 0.000 1.652 241 T CB 0.860 69.832 68.868 0.174 0.000 0.895 241 T HN -0.112 nan 8.240 nan 0.000 0.674 242 P HA 0.097 nan 4.420 nan 0.000 0.223 242 P C 0.784 178.113 177.300 0.050 0.000 1.151 242 P CA 0.318 63.444 63.100 0.043 0.000 0.787 242 P CB -0.036 31.672 31.700 0.014 0.000 0.788 243 A N 0.994 123.845 122.820 0.051 0.000 3.063 243 A HA 0.407 4.730 4.320 0.005 0.000 0.263 243 A C 0.359 177.981 177.584 0.062 0.000 1.736 243 A CA 0.148 52.214 52.037 0.048 0.000 1.408 243 A CB -1.310 17.713 19.000 0.039 0.000 1.108 243 A HN 0.321 nan 8.150 nan 0.000 0.621 244 T N -3.538 111.060 114.554 0.073 0.000 2.843 244 T HA 0.573 4.926 4.350 0.005 0.000 0.302 244 T C 1.101 175.857 174.700 0.093 0.000 1.232 244 T CA -0.035 62.120 62.100 0.092 0.000 1.009 244 T CB 1.340 70.281 68.868 0.121 0.000 1.254 244 T HN 0.397 nan 8.240 nan 0.000 0.504 245 G N 0.311 109.174 108.800 0.106 0.000 2.408 245 G HA2 0.159 4.122 3.960 0.005 0.000 0.217 245 G HA3 0.159 4.122 3.960 0.005 0.000 0.217 245 G C 0.498 175.464 174.900 0.111 0.000 1.150 245 G CA 0.552 45.712 45.100 0.099 0.000 0.776 245 G HN 0.821 nan 8.290 nan 0.000 0.542 246 T N 2.600 117.242 114.554 0.146 0.000 3.390 246 T HA 0.438 4.791 4.350 0.005 0.000 0.351 246 T C -2.750 172.084 174.700 0.223 0.000 1.759 246 T CA -1.084 61.113 62.100 0.162 0.000 1.561 246 T CB 2.001 70.915 68.868 0.078 0.000 1.011 246 T HN -0.001 nan 8.240 nan 0.000 0.689 247 P HA 0.419 nan 4.420 nan 0.000 0.272 247 P C -0.742 176.633 177.300 0.125 0.000 1.223 247 P CA -0.410 62.769 63.100 0.131 0.000 0.784 247 P CB 0.829 32.581 31.700 0.087 0.000 0.923 248 V N 2.078 122.049 119.914 0.095 0.000 2.655 248 V HA 0.158 4.280 4.120 0.005 0.000 0.301 248 V C 0.308 176.430 176.094 0.046 0.000 1.082 248 V CA -0.899 61.440 62.300 0.065 0.000 0.899 248 V CB 1.955 33.797 31.823 0.031 0.000 1.014 248 V HN 0.494 nan 8.190 nan 0.000 0.429 249 V N 1.738 121.674 119.914 0.037 0.000 3.237 249 V HA 0.777 4.900 4.120 0.005 0.000 0.305 249 V C 1.166 177.280 176.094 0.033 0.000 1.096 249 V CA 0.669 62.987 62.300 0.030 0.000 1.130 249 V CB 0.665 32.499 31.823 0.019 0.000 1.048 249 V HN 2.142 nan 8.190 nan 0.000 0.484 250 G N 1.291 110.115 108.800 0.041 0.000 2.248 250 G HA2 0.104 4.067 3.960 0.005 0.000 0.263 250 G HA3 0.104 4.067 3.960 0.005 0.000 0.263 250 G C 0.273 175.211 174.900 0.063 0.000 1.082 250 G CA 0.136 45.264 45.100 0.047 0.000 0.863 250 G HN 1.821 nan 8.290 nan 0.000 0.495 251 G N -1.318 107.538 108.800 0.093 0.000 2.887 251 G HA2 0.757 4.720 3.960 0.005 0.000 0.277 251 G HA3 0.757 4.720 3.960 0.005 0.000 0.277 251 G C 0.431 175.420 174.900 0.148 0.000 1.346 251 G CA -1.227 43.939 45.100 0.110 0.000 1.058 251 G HN 0.681 nan 8.290 nan 0.000 0.535 252 L N 0.823 122.129 121.223 0.138 0.000 2.506 252 L HA 0.198 4.541 4.340 0.005 0.000 0.281 252 L C 1.312 178.285 176.870 0.173 0.000 1.228 252 L CA -0.252 54.663 54.840 0.125 0.000 0.850 252 L CB 0.637 42.757 42.059 0.102 0.000 1.110 252 L HN 0.637 nan 8.230 nan 0.000 0.496 253 S N 1.003 116.751 115.700 0.080 0.000 2.669 253 S HA 0.125 4.598 4.470 0.005 0.000 0.270 253 S C 0.732 175.072 174.600 -0.433 0.000 1.225 253 S CA -0.592 57.559 58.200 -0.081 0.000 0.991 253 S CB 0.780 63.979 63.200 -0.001 0.000 0.987 253 S HN 0.553 nan 8.310 nan 0.000 0.552 254 Y N 1.701 121.217 120.300 -1.307 0.000 2.128 254 Y HA -0.134 4.418 4.550 0.004 0.000 0.284 254 Y C 2.506 178.198 175.900 -0.347 0.000 1.154 254 Y CA 1.880 59.482 58.100 -0.831 0.000 1.149 254 Y CB -0.519 37.404 38.460 -0.896 0.000 0.976 254 Y HN 0.726 nan 8.280 nan 0.000 0.505 255 R N 0.246 120.561 120.500 -0.309 0.000 2.094 255 R HA -0.215 4.128 4.340 0.005 0.000 0.239 255 R C 2.242 178.459 176.300 -0.138 0.000 1.137 255 R CA 2.203 58.175 56.100 -0.212 0.000 0.943 255 R CB -0.446 29.802 30.300 -0.087 0.000 0.850 255 R HN 0.489 nan 8.270 nan 0.000 0.433 256 E N -0.526 119.621 120.200 -0.090 0.000 2.058 256 E HA -0.175 4.178 4.350 0.005 0.000 0.194 256 E C 2.130 178.749 176.600 0.031 0.000 0.997 256 E CA 1.185 57.580 56.400 -0.009 0.000 0.801 256 E CB -0.309 29.389 29.700 -0.004 0.000 0.746 256 E HN 0.533 nan 8.360 nan 0.000 0.450 257 G N 1.623 110.417 108.800 -0.010 0.000 2.491 257 G HA2 -0.267 3.696 3.960 0.005 0.000 0.218 257 G HA3 -0.267 3.696 3.960 0.005 0.000 0.218 257 G C 1.562 176.465 174.900 0.004 0.000 1.180 257 G CA 0.699 45.850 45.100 0.086 0.000 0.774 257 G HN 0.087 nan 8.290 nan 0.000 0.562 258 L N -0.990 120.128 121.223 -0.176 0.000 2.083 258 L HA -0.087 4.256 4.340 0.005 0.000 0.209 258 L C 2.620 179.453 176.870 -0.061 0.000 1.083 258 L CA 1.356 56.082 54.840 -0.190 0.000 0.752 258 L CB -0.674 41.180 42.059 -0.343 0.000 0.899 258 L HN 0.311 nan 8.230 nan 0.000 0.433 259 Y N 0.935 121.169 120.300 -0.109 0.000 2.224 259 Y HA -0.224 4.328 4.550 0.004 0.000 0.289 259 Y C 2.433 178.319 175.900 -0.024 0.000 1.146 259 Y CA 1.380 59.444 58.100 -0.059 0.000 1.182 259 Y CB -0.120 38.304 38.460 -0.061 0.000 0.983 259 Y HN 0.016 nan 8.280 nan 0.000 0.524 260 I N -0.516 120.069 120.570 0.025 0.000 2.202 260 I HA -0.326 3.846 4.170 0.005 0.000 0.242 260 I C 2.490 178.590 176.117 -0.028 0.000 1.091 260 I CA 1.919 63.208 61.300 -0.019 0.000 1.368 260 I CB -0.750 37.279 38.000 0.049 0.000 1.058 260 I HN 0.331 nan 8.210 nan 0.000 0.410 261 T N -1.820 112.739 114.554 0.007 0.000 2.821 261 T HA -0.160 4.193 4.350 0.005 0.000 0.267 261 T C 1.633 176.309 174.700 -0.040 0.000 1.046 261 T CA 1.211 63.303 62.100 -0.013 0.000 1.139 261 T CB -0.450 68.383 68.868 -0.057 0.000 0.871 261 T HN 0.387 nan 8.240 nan 0.000 0.454 262 E N 0.827 120.968 120.200 -0.098 0.000 2.077 262 E HA -0.119 4.234 4.350 0.005 0.000 0.193 262 E C 2.555 179.117 176.600 -0.064 0.000 0.989 262 E CA 1.083 57.435 56.400 -0.080 0.000 0.800 262 E CB -0.042 29.571 29.700 -0.145 0.000 0.746 262 E HN 0.474 nan 8.360 nan 0.000 0.452 263 E N 0.550 120.633 120.200 -0.195 0.000 2.150 263 E HA -0.138 4.215 4.350 0.005 0.000 0.193 263 E C 2.096 178.772 176.600 0.126 0.000 0.985 263 E CA 0.705 57.069 56.400 -0.060 0.000 0.814 263 E CB -0.069 29.579 29.700 -0.086 0.000 0.752 263 E HN 0.375 nan 8.360 nan 0.000 0.466 264 I N 0.244 120.902 120.570 0.146 0.000 2.439 264 I HA -0.255 3.918 4.170 0.005 0.000 0.251 264 I C 2.408 178.528 176.117 0.004 0.000 1.139 264 I CA 0.738 62.126 61.300 0.147 0.000 1.438 264 I CB -0.249 37.824 38.000 0.122 0.000 1.085 264 I HN 0.070 nan 8.210 nan 0.000 0.427 265 Y N 2.262 122.516 120.300 -0.077 0.000 2.145 265 Y HA -0.252 4.300 4.550 0.004 0.000 0.286 265 Y C 2.384 178.246 175.900 -0.063 0.000 1.145 265 Y CA 1.587 59.641 58.100 -0.076 0.000 1.148 265 Y CB -0.328 38.091 38.460 -0.068 0.000 0.981 265 Y HN -0.071 nan 8.280 nan 0.000 0.507 266 K N -0.396 119.835 120.400 -0.281 0.000 2.160 266 K HA -0.191 4.132 4.320 0.005 0.000 0.206 266 K C 2.065 178.449 176.600 -0.361 0.000 1.047 266 K CA 1.960 58.040 56.287 -0.344 0.000 0.930 266 K CB -0.462 31.958 32.500 -0.133 0.000 0.720 266 K HN 0.617 nan 8.250 nan 0.000 0.450 267 T N -2.532 111.809 114.554 -0.355 0.000 3.007 267 T HA -0.038 4.315 4.350 0.005 0.000 0.270 267 T C 1.591 176.117 174.700 -0.291 0.000 1.107 267 T CA 1.030 62.900 62.100 -0.384 0.000 1.118 267 T CB -0.370 68.194 68.868 -0.508 0.000 0.889 267 T HN 0.391 nan 8.240 nan 0.000 0.506 268 G N 1.142 109.760 108.800 -0.303 0.000 2.175 268 G HA2 -0.254 3.709 3.960 0.005 0.000 0.265 268 G HA3 -0.254 3.709 3.960 0.005 0.000 0.265 268 G C 0.598 175.421 174.900 -0.128 0.000 0.979 268 G CA 0.600 45.568 45.100 -0.220 0.000 0.663 268 G HN 0.613 nan 8.290 nan 0.000 0.533 269 L N -0.480 120.663 121.223 -0.134 0.000 2.693 269 L HA 0.421 4.764 4.340 0.005 0.000 0.235 269 L C 1.185 178.026 176.870 -0.049 0.000 1.127 269 L CA -0.644 54.143 54.840 -0.089 0.000 0.914 269 L CB 0.282 42.280 42.059 -0.102 0.000 1.193 269 L HN 0.249 nan 8.230 nan 0.000 0.502 270 L N -0.235 120.962 121.223 -0.043 0.000 2.534 270 L HA -0.036 4.307 4.340 0.005 0.000 0.271 270 L C 1.082 177.951 176.870 -0.002 0.000 1.178 270 L CA 0.920 55.745 54.840 -0.025 0.000 0.907 270 L CB 1.084 43.097 42.059 -0.077 0.000 1.164 270 L HN -0.019 nan 8.230 nan 0.000 0.482 271 S N 2.503 118.219 115.700 0.027 0.000 2.593 271 S HA 0.479 4.952 4.470 0.005 0.000 0.235 271 S C 0.331 174.868 174.600 -0.105 0.000 1.059 271 S CA 0.279 58.487 58.200 0.015 0.000 0.953 271 S CB 0.157 63.419 63.200 0.104 0.000 0.897 271 S HN 0.894 nan 8.310 nan 0.000 0.507 272 G N 1.253 110.013 108.800 -0.066 0.000 2.731 272 G HA2 0.601 4.564 3.960 0.005 0.000 0.298 272 G HA3 0.601 4.564 3.960 0.005 0.000 0.298 272 G C -2.051 172.592 174.900 -0.428 0.000 1.424 272 G CA -0.395 44.538 45.100 -0.277 0.000 1.029 272 G HN 0.292 nan 8.290 nan 0.000 0.518 273 L N 1.708 122.759 121.223 -0.286 0.000 2.401 273 L HA 0.631 4.974 4.340 0.005 0.000 0.266 273 L C -1.490 175.323 176.870 -0.095 0.000 0.991 273 L CA -0.878 53.845 54.840 -0.195 0.000 0.818 273 L CB 2.528 44.554 42.059 -0.054 0.000 1.321 273 L HN 0.422 nan 8.230 nan 0.000 0.413 274 D N 5.371 125.744 120.400 -0.046 0.000 2.696 274 D HA 0.388 5.031 4.640 0.005 0.000 0.251 274 D C -0.594 175.707 176.300 0.003 0.000 1.188 274 D CA -0.253 53.760 54.000 0.021 0.000 0.876 274 D CB 2.883 43.731 40.800 0.080 0.000 1.334 274 D HN 0.218 nan 8.370 nan 0.000 0.540 275 I N 3.609 124.177 120.570 -0.004 0.000 2.460 275 I HA 0.238 4.410 4.170 0.005 0.000 0.277 275 I C 0.061 176.160 176.117 -0.030 0.000 1.057 275 I CA -0.317 60.966 61.300 -0.028 0.000 1.179 275 I CB 0.353 38.332 38.000 -0.035 0.000 1.329 275 I HN 0.182 nan 8.210 nan 0.000 0.478 276 M N 3.996 123.542 119.600 -0.089 0.000 2.706 276 M HA 0.427 4.909 4.480 0.005 0.000 0.304 276 M C 0.868 177.142 176.300 -0.042 0.000 1.217 276 M CA -0.313 54.923 55.300 -0.107 0.000 0.922 276 M CB 0.922 33.316 32.600 -0.342 0.000 1.637 276 M HN 0.301 nan 8.290 nan 0.000 0.492 277 E N -1.073 119.139 120.200 0.021 0.000 2.971 277 E HA -0.128 4.225 4.350 0.005 0.000 0.278 277 E C -0.816 175.828 176.600 0.075 0.000 1.009 277 E CA 0.289 56.736 56.400 0.079 0.000 0.862 277 E CB -2.196 27.570 29.700 0.111 0.000 1.436 277 E HN 0.503 nan 8.360 nan 0.000 0.434 278 V N 2.202 122.150 119.914 0.056 0.000 2.415 278 V HA 0.092 4.215 4.120 0.005 0.000 0.267 278 V C 0.782 176.907 176.094 0.052 0.000 1.042 278 V CA -0.025 62.306 62.300 0.052 0.000 1.000 278 V CB 0.910 32.756 31.823 0.037 0.000 1.015 278 V HN 0.138 nan 8.190 nan 0.000 0.478 279 N N 7.684 126.414 118.700 0.052 0.000 2.706 279 N HA 0.342 5.085 4.740 0.005 0.000 0.240 279 N C -1.906 173.624 175.510 0.034 0.000 1.039 279 N CA -2.034 51.042 53.050 0.042 0.000 0.888 279 N CB 2.072 40.585 38.487 0.043 0.000 1.128 279 N HN 0.212 nan 8.380 nan 0.000 0.512 280 P HA -0.131 nan 4.420 nan 0.000 0.218 280 P C 1.099 178.411 177.300 0.019 0.000 1.146 280 P CA 1.497 64.611 63.100 0.023 0.000 0.813 280 P CB 0.204 31.917 31.700 0.022 0.000 0.778 281 T N -4.444 110.121 114.554 0.018 0.000 3.088 281 T HA 0.065 4.418 4.350 0.005 0.000 0.259 281 T C 1.396 176.104 174.700 0.014 0.000 1.122 281 T CA 0.402 62.510 62.100 0.013 0.000 1.095 281 T CB -0.856 68.018 68.868 0.010 0.000 0.930 281 T HN 0.072 nan 8.240 nan 0.000 0.508 282 L N 1.226 122.460 121.223 0.020 0.000 2.611 282 L HA 0.361 4.703 4.340 0.005 0.000 0.229 282 L C 1.425 178.308 176.870 0.021 0.000 1.137 282 L CA -0.452 54.401 54.840 0.022 0.000 0.901 282 L CB -0.378 41.699 42.059 0.030 0.000 1.098 282 L HN 0.357 nan 8.230 nan 0.000 0.456 283 G N -0.061 108.749 108.800 0.018 0.000 2.364 283 G HA2 0.123 4.085 3.960 0.005 0.000 0.267 283 G HA3 0.123 4.085 3.960 0.005 0.000 0.267 283 G C 0.640 175.546 174.900 0.010 0.000 1.233 283 G CA -0.353 44.756 45.100 0.014 0.000 0.885 283 G HN 0.137 nan 8.290 nan 0.000 0.490 284 K N 0.232 120.636 120.400 0.007 0.000 2.147 284 K HA -0.029 4.294 4.320 0.005 0.000 0.205 284 K C 1.381 177.982 176.600 0.002 0.000 1.049 284 K CA 1.440 57.729 56.287 0.004 0.000 0.936 284 K CB 0.061 32.562 32.500 0.002 0.000 0.722 284 K HN 0.678 nan 8.250 nan 0.000 0.446 285 T N -3.818 110.736 114.554 0.001 0.000 2.906 285 T HA 0.270 4.623 4.350 0.005 0.000 0.295 285 T C -2.542 172.158 174.700 0.001 0.000 1.061 285 T CA -2.138 59.962 62.100 -0.001 0.000 1.000 285 T CB 2.042 70.907 68.868 -0.004 0.000 1.103 285 T HN -0.312 nan 8.240 nan 0.000 0.486 286 P HA -0.175 nan 4.420 nan 0.000 0.217 286 P C 1.439 178.740 177.300 0.001 0.000 1.151 286 P CA 1.517 64.618 63.100 0.002 0.000 0.849 286 P CB 0.138 31.838 31.700 0.001 0.000 0.787 287 E N 0.627 120.825 120.200 -0.002 0.000 2.153 287 E HA -0.227 4.126 4.350 0.005 0.000 0.194 287 E C 1.719 178.316 176.600 -0.005 0.000 0.988 287 E CA 1.601 57.998 56.400 -0.005 0.000 0.811 287 E CB -1.018 28.677 29.700 -0.009 0.000 0.746 287 E HN 0.290 nan 8.360 nan 0.000 0.466 288 E N 0.060 120.258 120.200 -0.003 0.000 2.106 288 E HA -0.120 4.233 4.350 0.005 0.000 0.192 288 E C 2.182 178.787 176.600 0.009 0.000 0.984 288 E CA 1.378 57.778 56.400 0.000 0.000 0.806 288 E CB 0.021 29.722 29.700 0.001 0.000 0.750 288 E HN 0.221 nan 8.360 nan 0.000 0.458 289 V N 1.117 121.037 119.914 0.009 0.000 2.358 289 V HA -0.201 3.922 4.120 0.005 0.000 0.246 289 V C 2.301 178.402 176.094 0.012 0.000 1.047 289 V CA 1.944 64.252 62.300 0.014 0.000 1.035 289 V CB -0.563 31.267 31.823 0.013 0.000 0.658 289 V HN 0.291 nan 8.190 nan 0.000 0.452 290 T N -0.683 113.875 114.554 0.006 0.000 2.867 290 T HA -0.187 4.166 4.350 0.005 0.000 0.268 290 T C 2.061 176.761 174.700 0.000 0.000 1.057 290 T CA 1.434 63.536 62.100 0.003 0.000 1.136 290 T CB -0.191 68.676 68.868 -0.002 0.000 0.874 290 T HN 0.347 nan 8.240 nan 0.000 0.466 291 R N 0.428 120.928 120.500 -0.000 0.000 2.062 291 R HA -0.104 4.239 4.340 0.005 0.000 0.231 291 R C 2.537 178.846 176.300 0.015 0.000 1.136 291 R CA 1.746 57.844 56.100 -0.004 0.000 0.948 291 R CB -0.490 29.810 30.300 -0.000 0.000 0.845 291 R HN 0.291 nan 8.270 nan 0.000 0.430 292 T N 0.485 115.057 114.554 0.030 0.000 2.652 292 T HA -0.123 4.229 4.350 0.005 0.000 0.267 292 T C 1.872 176.592 174.700 0.032 0.000 1.039 292 T CA 1.595 63.722 62.100 0.045 0.000 1.153 292 T CB -0.250 68.647 68.868 0.047 0.000 0.863 292 T HN 0.032 nan 8.240 nan 0.000 0.428 293 V N 2.642 122.569 119.914 0.022 0.000 2.332 293 V HA -0.196 3.926 4.120 0.005 0.000 0.248 293 V C 2.440 178.542 176.094 0.013 0.000 1.055 293 V CA 1.561 63.870 62.300 0.016 0.000 1.038 293 V CB -0.675 31.156 31.823 0.014 0.000 0.651 293 V HN 0.451 nan 8.190 nan 0.000 0.450 294 N N 0.245 118.952 118.700 0.012 0.000 2.120 294 N HA -0.152 4.591 4.740 0.005 0.000 0.188 294 N C 2.122 177.653 175.510 0.036 0.000 1.024 294 N CA 2.056 55.114 53.050 0.013 0.000 0.852 294 N CB -0.681 37.803 38.487 -0.005 0.000 1.003 294 N HN 0.626 nan 8.380 nan 0.000 0.424 295 T N -0.480 114.102 114.554 0.046 0.000 2.951 295 T HA 0.088 4.441 4.350 0.005 0.000 0.268 295 T C 1.898 176.631 174.700 0.054 0.000 1.073 295 T CA 1.201 63.387 62.100 0.143 0.000 1.134 295 T CB -0.135 68.844 68.868 0.186 0.000 0.884 295 T HN 0.168 nan 8.240 nan 0.000 0.479 296 A N 0.887 123.705 122.820 -0.003 0.000 1.877 296 A HA 0.077 4.400 4.320 0.005 0.000 0.216 296 A C 2.633 180.175 177.584 -0.070 0.000 1.186 296 A CA 1.751 53.741 52.037 -0.077 0.000 0.620 296 A CB -1.123 17.850 19.000 -0.045 0.000 0.822 296 A HN 0.433 nan 8.150 nan 0.000 0.443 297 V N -0.051 119.852 119.914 -0.018 0.000 2.287 297 V HA -0.272 3.850 4.120 0.005 0.000 0.248 297 V C 3.073 179.167 176.094 -0.000 0.000 1.053 297 V CA 2.026 64.324 62.300 -0.002 0.000 1.027 297 V CB -1.227 30.604 31.823 0.013 0.000 0.646 297 V HN 0.627 nan 8.190 nan 0.000 0.447 298 A N -0.309 122.523 122.820 0.020 0.000 1.908 298 A HA -0.178 4.145 4.320 0.005 0.000 0.218 298 A C 2.204 179.755 177.584 -0.055 0.000 1.181 298 A CA 1.882 53.933 52.037 0.023 0.000 0.627 298 A CB -0.558 18.519 19.000 0.128 0.000 0.818 298 A HN 0.515 nan 8.150 nan 0.000 0.445 299 L N -0.772 120.380 121.223 -0.119 0.000 2.046 299 L HA -0.172 4.171 4.340 0.005 0.000 0.208 299 L C 2.784 179.548 176.870 -0.176 0.000 1.077 299 L CA 1.769 56.474 54.840 -0.225 0.000 0.747 299 L CB -0.941 40.846 42.059 -0.454 0.000 0.896 299 L HN 0.350 nan 8.230 nan 0.000 0.432 300 T N 0.190 114.676 114.554 -0.113 0.000 2.746 300 T HA -0.141 4.212 4.350 0.005 0.000 0.267 300 T C 1.933 176.683 174.700 0.083 0.000 1.039 300 T CA 1.214 63.304 62.100 -0.017 0.000 1.142 300 T CB -0.237 68.659 68.868 0.048 0.000 0.866 300 T HN 0.169 nan 8.240 nan 0.000 0.444 301 L N 0.869 122.132 121.223 0.067 0.000 2.201 301 L HA -0.018 4.325 4.340 0.005 0.000 0.212 301 L C 2.774 179.651 176.870 0.011 0.000 1.105 301 L CA 0.762 55.662 54.840 0.101 0.000 0.775 301 L CB -0.436 41.651 42.059 0.047 0.000 0.913 301 L HN 0.240 nan 8.230 nan 0.000 0.440 302 S N -1.038 114.620 115.700 -0.070 0.000 2.383 302 S HA -0.188 4.285 4.470 0.005 0.000 0.227 302 S C 2.140 176.643 174.600 -0.162 0.000 1.026 302 S CA 1.217 59.340 58.200 -0.127 0.000 0.981 302 S CB -0.311 62.811 63.200 -0.129 0.000 0.818 302 S HN 0.539 nan 8.310 nan 0.000 0.472 303 C N 0.733 119.901 119.300 -0.220 0.000 2.419 303 C HA 0.062 4.525 4.460 0.005 0.000 0.281 303 C C 1.227 175.942 174.990 -0.458 0.000 1.336 303 C CA 0.362 59.148 59.018 -0.387 0.000 1.770 303 C CB -1.684 25.654 27.740 -0.670 0.000 1.929 303 C HN 0.623 nan 8.230 nan 0.000 0.509 304 F N 0.109 120.092 119.950 0.055 0.000 2.923 304 F HA 0.457 4.986 4.527 0.004 0.000 0.314 304 F C 1.439 177.136 175.800 -0.172 0.000 1.196 304 F CA 0.463 58.590 58.000 0.212 0.000 1.320 304 F CB -0.266 38.894 39.000 0.267 0.000 0.953 304 F HN 0.270 nan 8.300 nan 0.000 0.505 305 G N -0.615 107.662 108.800 -0.872 0.000 2.491 305 G HA2 -0.249 3.714 3.960 0.005 0.000 0.203 305 G HA3 -0.249 3.714 3.960 0.005 0.000 0.203 305 G C 0.488 175.016 174.900 -0.619 0.000 1.052 305 G CA -0.306 44.035 45.100 -1.267 0.000 0.675 305 G HN 0.169 nan 8.290 nan 0.000 0.504 306 T N 3.356 117.727 114.554 -0.306 0.000 2.778 306 T HA 0.395 4.748 4.350 0.005 0.000 0.282 306 T C 0.277 174.881 174.700 -0.161 0.000 0.983 306 T CA 0.884 62.880 62.100 -0.172 0.000 1.193 306 T CB 0.573 69.389 68.868 -0.087 0.000 0.938 306 T HN 0.456 nan 8.240 nan 0.000 0.523 307 K N 2.593 122.924 120.400 -0.115 0.000 2.203 307 K HA 0.382 4.705 4.320 0.005 0.000 0.251 307 K C 1.059 177.637 176.600 -0.037 0.000 0.944 307 K CA -0.969 55.277 56.287 -0.070 0.000 0.829 307 K CB 1.671 34.146 32.500 -0.042 0.000 1.125 307 K HN 0.376 nan 8.250 nan 0.000 0.430 308 R N 1.122 121.609 120.500 -0.022 0.000 2.276 308 R HA -0.100 4.243 4.340 0.005 0.000 0.203 308 R C 1.339 177.641 176.300 0.005 0.000 1.017 308 R CA 1.002 57.099 56.100 -0.006 0.000 1.010 308 R CB 0.134 30.433 30.300 -0.001 0.000 0.900 308 R HN 0.691 nan 8.270 nan 0.000 0.469 309 E N -0.238 119.966 120.200 0.006 0.000 2.371 309 E HA 0.120 4.473 4.350 0.005 0.000 0.194 309 E C 0.623 177.226 176.600 0.004 0.000 1.012 309 E CA 0.418 56.824 56.400 0.010 0.000 0.860 309 E CB 0.382 30.093 29.700 0.017 0.000 0.811 309 E HN 0.159 nan 8.360 nan 0.000 0.502 310 G N 0.172 108.971 108.800 -0.001 0.000 2.423 310 G HA2 -0.070 3.893 3.960 0.005 0.000 0.684 310 G HA3 -0.070 3.893 3.960 0.005 0.000 0.684 310 G C -1.661 173.238 174.900 -0.001 0.000 1.309 310 G CA -0.513 44.585 45.100 -0.003 0.000 0.950 310 G HN 0.139 nan 8.290 nan 0.000 0.587 311 N N 0.338 119.038 118.700 0.000 0.000 2.277 311 N HA 0.592 5.335 4.740 0.005 0.000 0.286 311 N C -1.190 174.336 175.510 0.026 0.000 1.140 311 N CA -0.551 52.492 53.050 -0.012 0.000 0.799 311 N CB 2.142 40.600 38.487 -0.048 0.000 1.596 311 N HN 0.981 nan 8.380 nan 0.000 0.473 312 H N -1.038 117.984 119.070 -0.079 0.000 2.996 312 H HA 0.370 4.929 4.556 0.005 0.000 0.368 312 H C -1.305 174.031 175.328 0.013 0.000 1.185 312 H CA -0.634 55.352 56.048 -0.104 0.000 1.160 312 H CB 1.903 31.467 29.762 -0.330 0.000 1.820 312 H HN 0.277 nan 8.280 nan 0.000 0.547 313 K N 3.396 123.870 120.400 0.124 0.000 2.339 313 K HA 0.254 4.577 4.320 0.005 0.000 0.286 313 K C -2.387 174.263 176.600 0.084 0.000 1.050 313 K CA -1.499 54.820 56.287 0.054 0.000 0.956 313 K CB 0.600 33.175 32.500 0.125 0.000 0.990 313 K HN 0.395 nan 8.250 nan 0.000 0.475 314 P HA -0.077 nan 4.420 nan 0.000 0.267 314 P C -0.699 176.651 177.300 0.083 0.000 1.201 314 P CA 0.440 63.548 63.100 0.014 0.000 0.775 314 P CB 0.433 32.111 31.700 -0.036 0.000 0.854 315 E N -2.371 117.890 120.200 0.103 0.000 3.680 315 E HA -0.191 4.162 4.350 0.005 0.000 0.309 315 E C -0.526 176.128 176.600 0.091 0.000 0.793 315 E CA 1.048 57.496 56.400 0.081 0.000 1.083 315 E CB -1.913 27.811 29.700 0.041 0.000 1.548 315 E HN 0.449 nan 8.360 nan 0.000 0.456 316 T N 1.175 115.826 114.554 0.163 0.000 2.770 316 T HA 0.254 4.607 4.350 0.005 0.000 0.297 316 T C -0.540 174.292 174.700 0.220 0.000 0.997 316 T CA -0.543 61.624 62.100 0.112 0.000 0.949 316 T CB 1.086 69.976 68.868 0.036 0.000 0.941 316 T HN 0.076 nan 8.240 nan 0.000 0.457 317 D N 2.187 122.648 120.400 0.101 0.000 2.422 317 D HA 0.150 4.793 4.640 0.005 0.000 0.227 317 D C 0.207 176.577 176.300 0.116 0.000 1.190 317 D CA -0.397 53.684 54.000 0.135 0.000 0.905 317 D CB 0.268 41.105 40.800 0.063 0.000 1.034 317 D HN 0.449 nan 8.370 nan 0.000 0.507 318 Y N 2.482 122.779 120.300 -0.005 0.000 2.680 318 Y HA 0.120 4.673 4.550 0.005 0.000 0.303 318 Y C 0.600 176.493 175.900 -0.013 0.000 1.166 318 Y CA 0.278 58.374 58.100 -0.008 0.000 1.344 318 Y CB -0.275 38.175 38.460 -0.016 0.000 1.002 318 Y HN 0.348 nan 8.280 nan 0.000 0.537 319 L N 0.000 121.292 121.223 0.116 0.000 2.949 319 L HA 0.000 4.343 4.340 0.005 0.000 0.249 319 L CA 0.000 54.876 54.840 0.060 0.000 0.813 319 L CB 0.000 42.085 42.059 0.043 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502