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 1sva_1_6 DATA FIRST_RESID 15 DATA SEQUENCE KKPKEPVQVP KLVIKGGIEV LGVKTGVDSF TEVECFLNPQ MGNPDEHQKG DATA SEQUENCE LSKSLAAEKQ FTDDSPDKEQ LPCYSVARIP LPNINEDLTC GNILMWEAVT DATA SEQUENCE VKTEVIGVTA MLNLHSGTQK THENGAGKPI QGSNFHFFAV GGEPLELQGV DATA SEQUENCE LANYRTKYPA QTVTPKNATV DSQQMNTDHK AVLDKDNAYP VECWVPDPSK DATA SEQUENCE NENTRYFGTY TGGENVPPVL HITNTATTVL LDEQGVGPLC KADSLYVSAV DATA SEQUENCE DICGLFTNTS GTQQWKGLPR YFKITLRKRS VKNPYPISFL LSDLINRRTQ DATA SEQUENCE RVDGQPMIGM SSQVEEVRVY EDTEELPGDP DMIRYIDEFG Q 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 15 K HA 0.000 nan 4.320 nan 0.000 0.191 15 K C 0.000 176.601 176.600 0.001 0.000 0.988 15 K CA 0.000 56.288 56.287 0.001 0.000 0.838 15 K CB 0.000 32.501 32.500 0.001 0.000 1.064 16 K N 1.365 121.766 120.400 0.001 0.000 2.464 16 K HA 0.431 4.751 4.320 -0.000 0.000 0.253 16 K C -2.589 174.012 176.600 0.002 0.000 0.933 16 K CA -1.737 54.551 56.287 0.002 0.000 0.801 16 K CB 2.009 34.510 32.500 0.002 0.000 1.271 16 K HN -0.090 nan 8.250 nan 0.000 0.430 17 P HA -0.070 nan 4.420 nan 0.000 0.258 17 P C -0.889 176.413 177.300 0.003 0.000 1.187 17 P CA 0.297 63.398 63.100 0.002 0.000 0.767 17 P CB 0.338 32.039 31.700 0.002 0.000 0.770 18 K N 2.413 122.815 120.400 0.003 0.000 2.343 18 K HA 0.127 4.447 4.320 -0.000 0.000 0.250 18 K C 0.611 177.213 176.600 0.004 0.000 1.087 18 K CA -0.267 56.022 56.287 0.003 0.000 0.853 18 K CB 0.328 32.830 32.500 0.003 0.000 1.133 18 K HN 0.448 nan 8.250 nan 0.000 0.509 19 E N 1.156 121.359 120.200 0.004 0.000 2.166 19 E HA 0.231 4.581 4.350 -0.000 0.000 0.275 19 E C -2.293 174.311 176.600 0.006 0.000 0.941 19 E CA -2.034 54.370 56.400 0.005 0.000 0.784 19 E CB 1.126 30.829 29.700 0.005 0.000 1.115 19 E HN 0.328 nan 8.360 nan 0.000 0.399 20 P HA -0.087 nan 4.420 nan 0.000 0.264 20 P C -0.601 176.705 177.300 0.010 0.000 1.173 20 P CA 0.043 63.148 63.100 0.008 0.000 0.761 20 P CB 0.301 32.006 31.700 0.008 0.000 0.794 21 V N 2.097 122.018 119.914 0.011 0.000 2.963 21 V HA 0.031 4.151 4.120 -0.000 0.000 0.306 21 V C 0.543 176.647 176.094 0.016 0.000 1.077 21 V CA -0.172 62.136 62.300 0.013 0.000 1.124 21 V CB 0.381 32.213 31.823 0.015 0.000 0.987 21 V HN 0.476 nan 8.190 nan 0.000 0.487 22 Q N 2.009 121.820 119.800 0.019 0.000 2.243 22 Q HA 0.613 4.953 4.340 -0.000 0.000 0.252 22 Q C -0.734 175.285 176.000 0.031 0.000 0.909 22 Q CA -0.202 55.614 55.803 0.022 0.000 0.922 22 Q CB 1.632 30.383 28.738 0.022 0.000 1.215 22 Q HN 0.854 nan 8.270 nan 0.000 0.427 23 V N 1.264 121.199 119.914 0.035 0.000 2.971 23 V HA 0.727 4.847 4.120 -0.000 0.000 0.309 23 V C -2.370 173.760 176.094 0.060 0.000 1.130 23 V CA -2.099 60.231 62.300 0.051 0.000 0.964 23 V CB 1.384 33.234 31.823 0.046 0.000 1.029 23 V HN 0.907 nan 8.190 nan 0.000 0.427 24 P HA -0.050 nan 4.420 nan 0.000 0.257 24 P C -0.418 176.896 177.300 0.022 0.000 1.153 24 P CA 0.266 63.425 63.100 0.098 0.000 0.762 24 P CB 0.464 32.301 31.700 0.229 0.000 0.743 25 K N 3.821 124.216 120.400 -0.008 0.000 2.383 25 K HA 0.110 4.430 4.320 -0.000 0.000 0.286 25 K C -0.064 176.493 176.600 -0.071 0.000 1.051 25 K CA -0.714 55.556 56.287 -0.029 0.000 0.974 25 K CB 0.214 32.701 32.500 -0.022 0.000 0.968 25 K HN 0.354 nan 8.250 nan 0.000 0.475 26 L N 5.735 126.924 121.223 -0.057 0.000 2.367 26 L HA 0.049 4.389 4.340 -0.000 0.000 0.275 26 L C 0.417 177.249 176.870 -0.063 0.000 1.129 26 L CA 0.410 55.206 54.840 -0.075 0.000 0.839 26 L CB 1.478 43.510 42.059 -0.046 0.000 1.133 26 L HN 0.620 nan 8.230 nan 0.000 0.453 27 V N 6.085 125.952 119.914 -0.078 0.000 2.795 27 V HA 0.308 4.428 4.120 -0.000 0.000 0.243 27 V C 0.638 176.707 176.094 -0.040 0.000 1.069 27 V CA 1.037 63.304 62.300 -0.055 0.000 1.089 27 V CB 0.148 31.934 31.823 -0.062 0.000 0.756 27 V HN 0.775 nan 8.190 nan 0.000 0.471 28 I N -0.079 120.464 120.570 -0.045 0.000 2.793 28 I HA 0.359 4.529 4.170 -0.000 0.000 0.295 28 I C -2.056 174.042 176.117 -0.032 0.000 1.610 28 I CA -0.715 60.566 61.300 -0.031 0.000 0.986 28 I CB 1.863 39.849 38.000 -0.023 0.000 1.402 28 I HN 0.164 nan 8.210 nan 0.000 0.500 29 K N 5.095 125.482 120.400 -0.021 0.000 2.502 29 K HA 0.941 5.261 4.320 -0.000 0.000 0.257 29 K C -0.843 175.750 176.600 -0.012 0.000 0.938 29 K CA -0.004 56.273 56.287 -0.017 0.000 0.819 29 K CB 2.570 35.064 32.500 -0.011 0.000 1.333 29 K HN 1.125 nan 8.250 nan 0.000 0.434 30 G N 0.853 109.647 108.800 -0.011 0.000 2.398 30 G HA2 0.297 4.257 3.960 -0.000 0.000 0.251 30 G HA3 0.297 4.257 3.960 -0.000 0.000 0.251 30 G C -0.412 174.480 174.900 -0.013 0.000 1.277 30 G CA -0.467 44.628 45.100 -0.008 0.000 0.927 30 G HN 0.822 nan 8.290 nan 0.000 0.477 31 G N -0.955 107.836 108.800 -0.014 0.000 2.683 31 G HA2 0.479 4.439 3.960 -0.000 0.000 0.260 31 G HA3 0.479 4.439 3.960 -0.000 0.000 0.260 31 G C 1.223 176.100 174.900 -0.039 0.000 1.238 31 G CA 0.460 45.547 45.100 -0.022 0.000 0.934 31 G HN 1.253 nan 8.290 nan 0.000 0.534 32 I N 0.145 120.684 120.570 -0.052 0.000 2.454 32 I HA -0.163 4.007 4.170 -0.000 0.000 0.254 32 I C 2.723 178.803 176.117 -0.061 0.000 1.156 32 I CA 2.007 63.262 61.300 -0.074 0.000 1.433 32 I CB -0.453 37.491 38.000 -0.094 0.000 1.082 32 I HN 0.801 nan 8.210 nan 0.000 0.432 33 E N 0.200 120.374 120.200 -0.043 0.000 2.118 33 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 33 E C 1.997 178.582 176.600 -0.025 0.000 0.992 33 E CA 2.026 58.408 56.400 -0.031 0.000 0.804 33 E CB -1.050 28.637 29.700 -0.022 0.000 0.741 33 E HN 0.375 nan 8.360 nan 0.000 0.458 34 V N 2.276 122.174 119.914 -0.026 0.000 2.380 34 V HA -0.282 3.838 4.120 -0.000 0.000 0.251 34 V C 2.625 178.709 176.094 -0.017 0.000 1.063 34 V CA 1.739 64.027 62.300 -0.020 0.000 1.055 34 V CB -0.719 31.090 31.823 -0.024 0.000 0.657 34 V HN 0.352 nan 8.190 nan 0.000 0.455 35 L N 0.584 121.786 121.223 -0.036 0.000 2.211 35 L HA -0.229 4.111 4.340 -0.000 0.000 0.216 35 L C 2.271 179.154 176.870 0.021 0.000 1.092 35 L CA 1.736 56.552 54.840 -0.040 0.000 0.767 35 L CB -0.784 41.214 42.059 -0.103 0.000 0.894 35 L HN 0.531 nan 8.230 nan 0.000 0.437 36 G N -0.967 107.843 108.800 0.017 0.000 2.679 36 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.212 36 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.212 36 G C 0.724 175.651 174.900 0.046 0.000 1.137 36 G CA -0.182 44.942 45.100 0.040 0.000 0.787 36 G HN 0.152 nan 8.290 nan 0.000 0.534 37 V N 0.869 120.805 119.914 0.037 0.000 2.814 37 V HA -0.004 4.116 4.120 -0.000 0.000 0.307 37 V C 0.560 176.682 176.094 0.046 0.000 1.089 37 V CA 0.353 62.672 62.300 0.031 0.000 1.212 37 V CB 0.868 32.703 31.823 0.020 0.000 0.912 37 V HN 0.245 nan 8.190 nan 0.000 0.497 38 K N 4.154 124.572 120.400 0.030 0.000 2.284 38 K HA 0.357 4.677 4.320 -0.000 0.000 0.287 38 K C 0.266 176.876 176.600 0.017 0.000 1.081 38 K CA -0.169 56.133 56.287 0.026 0.000 0.910 38 K CB 0.746 33.255 32.500 0.014 0.000 1.088 38 K HN 0.941 nan 8.250 nan 0.000 0.478 39 T N -1.098 113.468 114.554 0.021 0.000 2.841 39 T HA 0.536 4.886 4.350 -0.000 0.000 0.276 39 T C 0.757 175.451 174.700 -0.010 0.000 1.003 39 T CA -1.001 61.104 62.100 0.008 0.000 0.995 39 T CB 1.441 70.324 68.868 0.025 0.000 1.260 39 T HN 0.441 nan 8.240 nan 0.000 0.581 40 G N -0.509 108.285 108.800 -0.010 0.000 2.570 40 G HA2 0.394 4.354 3.960 -0.000 0.000 0.276 40 G HA3 0.394 4.354 3.960 -0.000 0.000 0.276 40 G C 0.853 175.733 174.900 -0.033 0.000 1.346 40 G CA -0.401 44.689 45.100 -0.018 0.000 1.034 40 G HN 0.609 nan 8.290 nan 0.000 0.512 41 V N 0.012 119.906 119.914 -0.034 0.000 2.591 41 V HA -0.038 4.082 4.120 -0.000 0.000 0.249 41 V C 1.768 177.850 176.094 -0.021 0.000 1.053 41 V CA 1.643 63.911 62.300 -0.053 0.000 1.068 41 V CB -0.235 31.561 31.823 -0.046 0.000 0.689 41 V HN 0.574 nan 8.190 nan 0.000 0.462 42 D N 0.315 120.726 120.400 0.017 0.000 2.328 42 D HA 0.066 4.706 4.640 -0.000 0.000 0.226 42 D C 1.220 177.602 176.300 0.137 0.000 1.066 42 D CA 0.363 54.404 54.000 0.069 0.000 0.861 42 D CB 0.172 41.010 40.800 0.063 0.000 0.912 42 D HN 0.565 nan 8.370 nan 0.000 0.521 43 S N 0.554 116.313 115.700 0.098 0.000 2.634 43 S HA 0.531 5.001 4.470 -0.000 0.000 0.261 43 S C -0.079 174.701 174.600 0.300 0.000 1.271 43 S CA -0.597 57.668 58.200 0.109 0.000 0.985 43 S CB 0.778 64.004 63.200 0.043 0.000 0.968 43 S HN 0.198 nan 8.310 nan 0.000 0.568 44 F N -2.551 117.483 119.950 0.140 0.000 2.741 44 F HA 0.737 5.264 4.527 -0.000 0.000 0.311 44 F C -0.748 175.143 175.800 0.152 0.000 1.149 44 F CA -0.477 57.642 58.000 0.198 0.000 0.930 44 F CB 1.177 40.258 39.000 0.135 0.000 1.312 44 F HN 0.917 nan 8.300 nan 0.000 0.450 45 T N -1.721 113.065 114.554 0.387 0.000 2.865 45 T HA 0.720 5.070 4.350 -0.000 0.000 0.294 45 T C -1.532 173.285 174.700 0.195 0.000 1.119 45 T CA -0.750 61.432 62.100 0.135 0.000 1.007 45 T CB 2.378 71.243 68.868 -0.004 0.000 1.225 45 T HN 0.838 nan 8.240 nan 0.000 0.515 46 E N 0.631 120.886 120.200 0.091 0.000 2.224 46 E HA 0.590 4.940 4.350 -0.000 0.000 0.265 46 E C -1.312 175.282 176.600 -0.010 0.000 0.878 46 E CA -0.966 55.480 56.400 0.076 0.000 0.759 46 E CB 2.424 32.194 29.700 0.116 0.000 1.164 46 E HN 0.513 nan 8.360 nan 0.000 0.414 47 V N 3.036 122.920 119.914 -0.049 0.000 2.417 47 V HA 0.283 4.403 4.120 -0.000 0.000 0.291 47 V C -0.398 175.631 176.094 -0.108 0.000 1.024 47 V CA -0.723 61.520 62.300 -0.095 0.000 0.861 47 V CB 1.550 33.286 31.823 -0.146 0.000 0.985 47 V HN 0.658 nan 8.190 nan 0.000 0.436 48 E N 3.679 123.816 120.200 -0.104 0.000 2.114 48 E HA 0.557 4.907 4.350 -0.000 0.000 0.266 48 E C -0.528 175.993 176.600 -0.131 0.000 0.896 48 E CA -0.444 55.849 56.400 -0.178 0.000 0.750 48 E CB 1.642 31.302 29.700 -0.067 0.000 1.121 48 E HN 0.930 nan 8.360 nan 0.000 0.413 49 C N 1.393 120.589 119.300 -0.173 0.000 3.157 49 C HA 0.936 5.396 4.460 -0.000 0.000 0.368 49 C C -0.931 174.124 174.990 0.108 0.000 1.623 49 C CA -1.039 57.925 59.018 -0.091 0.000 1.530 49 C CB 0.320 27.927 27.740 -0.221 0.000 2.152 49 C HN 0.785 nan 8.230 nan 0.000 0.456 50 F N -1.587 118.372 119.950 0.015 0.000 2.744 50 F HA 0.805 5.332 4.527 -0.000 0.000 0.311 50 F C -2.136 173.732 175.800 0.113 0.000 1.144 50 F CA -1.447 56.644 58.000 0.151 0.000 0.938 50 F CB 0.697 39.787 39.000 0.150 0.000 1.292 50 F HN 0.647 nan 8.300 nan 0.000 0.444 51 L N 2.943 124.455 121.223 0.482 0.000 2.386 51 L HA 0.470 4.810 4.340 -0.000 0.000 0.271 51 L C -0.743 176.375 176.870 0.414 0.000 0.993 51 L CA -0.914 54.099 54.840 0.289 0.000 0.819 51 L CB 2.024 44.239 42.059 0.261 0.000 1.294 51 L HN 0.665 nan 8.230 nan 0.000 0.414 52 N N 3.335 122.231 118.700 0.326 0.000 2.515 52 N HA 0.470 5.210 4.740 -0.000 0.000 0.279 52 N C -2.450 173.183 175.510 0.204 0.000 1.164 52 N CA -0.982 52.240 53.050 0.287 0.000 0.982 52 N CB 1.631 40.274 38.487 0.261 0.000 1.170 52 N HN 0.347 nan 8.380 nan 0.000 0.474 53 P HA 0.272 nan 4.420 nan 0.000 0.285 53 P C -1.249 176.126 177.300 0.125 0.000 1.280 53 P CA -0.467 62.723 63.100 0.150 0.000 0.862 53 P CB 1.429 33.212 31.700 0.140 0.000 1.153 54 Q N 1.737 121.606 119.800 0.115 0.000 2.721 54 Q HA 0.266 4.606 4.340 -0.000 0.000 0.257 54 Q C 0.326 176.379 176.000 0.089 0.000 1.070 54 Q CA -0.576 55.288 55.803 0.101 0.000 0.910 54 Q CB 1.200 30.002 28.738 0.107 0.000 1.163 54 Q HN 0.388 nan 8.270 nan 0.000 0.501 55 M N -0.126 119.533 119.600 0.098 0.000 2.562 55 M HA 0.053 4.533 4.480 -0.000 0.000 0.257 55 M C 1.169 177.552 176.300 0.137 0.000 1.099 55 M CA 1.152 56.523 55.300 0.118 0.000 1.099 55 M CB 0.321 33.014 32.600 0.155 0.000 1.427 55 M HN 0.780 nan 8.290 nan 0.000 0.489 56 G N -1.581 107.284 108.800 0.108 0.000 3.288 56 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.195 56 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.195 56 G C 0.013 174.958 174.900 0.074 0.000 1.093 56 G CA -0.240 44.921 45.100 0.101 0.000 0.852 56 G HN 0.195 nan 8.290 nan 0.000 0.453 57 N N 0.947 119.688 118.700 0.068 0.000 2.671 57 N HA -0.120 4.620 4.740 -0.000 0.000 0.261 57 N C -0.862 174.667 175.510 0.031 0.000 1.053 57 N CA 1.192 54.270 53.050 0.046 0.000 0.732 57 N CB -0.494 38.020 38.487 0.045 0.000 0.887 57 N HN 0.508 nan 8.380 nan 0.000 0.546 58 P HA -0.201 nan 4.420 nan 0.000 0.217 58 P C 0.260 177.562 177.300 0.003 0.000 1.151 58 P CA 1.870 64.981 63.100 0.018 0.000 0.849 58 P CB 0.289 31.998 31.700 0.016 0.000 0.787 59 D N -2.396 118.000 120.400 -0.007 0.000 2.825 59 D HA 0.035 4.675 4.640 -0.000 0.000 0.327 59 D C 0.527 176.782 176.300 -0.076 0.000 1.277 59 D CA -0.685 53.290 54.000 -0.042 0.000 0.950 59 D CB -0.256 40.519 40.800 -0.043 0.000 1.438 59 D HN -0.106 nan 8.370 nan 0.000 0.526 60 E N -0.407 119.680 120.200 -0.187 0.000 2.416 60 E HA -0.079 4.271 4.350 -0.000 0.000 0.189 60 E C -0.183 176.267 176.600 -0.250 0.000 1.091 60 E CA 0.541 56.805 56.400 -0.227 0.000 0.889 60 E CB -0.368 29.164 29.700 -0.281 0.000 1.015 60 E HN 0.498 nan 8.360 nan 0.000 0.479 61 H N 0.056 119.122 119.070 -0.006 0.000 3.440 61 H HA 0.267 4.823 4.556 -0.000 0.000 0.259 61 H C 0.204 175.515 175.328 -0.028 0.000 1.120 61 H CA -0.029 56.011 56.048 -0.014 0.000 1.191 61 H CB 0.813 30.565 29.762 -0.018 0.000 1.537 61 H HN 0.224 nan 8.280 nan 0.000 0.547 62 Q N 1.417 121.265 119.800 0.080 0.000 2.490 62 Q HA 0.220 4.560 4.340 -0.000 0.000 0.397 62 Q C -0.316 175.693 176.000 0.015 0.000 0.937 62 Q CA -0.154 55.661 55.803 0.020 0.000 1.108 62 Q CB 1.134 29.869 28.738 -0.005 0.000 1.336 62 Q HN 0.099 nan 8.270 nan 0.000 0.410 63 K N -0.348 120.069 120.400 0.028 0.000 2.295 63 K HA 0.281 4.601 4.320 -0.000 0.000 0.270 63 K C 0.958 177.581 176.600 0.037 0.000 1.011 63 K CA 0.657 56.966 56.287 0.037 0.000 0.953 63 K CB 0.686 33.213 32.500 0.044 0.000 0.956 63 K HN 0.509 nan 8.250 nan 0.000 0.477 64 G N 1.488 110.322 108.800 0.057 0.000 2.159 64 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.256 64 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.256 64 G C -0.279 174.665 174.900 0.074 0.000 0.977 64 G CA -0.140 45.002 45.100 0.070 0.000 0.652 64 G HN 0.408 nan 8.290 nan 0.000 0.531 65 L N 0.724 121.982 121.223 0.058 0.000 2.371 65 L HA 0.730 5.070 4.340 -0.000 0.000 0.262 65 L C 0.851 177.779 176.870 0.096 0.000 1.006 65 L CA -0.503 54.373 54.840 0.060 0.000 0.818 65 L CB 2.208 44.241 42.059 -0.044 0.000 1.354 65 L HN 0.313 nan 8.230 nan 0.000 0.415 66 S N 0.227 116.020 115.700 0.155 0.000 2.694 66 S HA 0.468 4.938 4.470 -0.000 0.000 0.278 66 S C -0.285 174.367 174.600 0.087 0.000 1.152 66 S CA -0.753 57.553 58.200 0.177 0.000 1.010 66 S CB 1.284 64.698 63.200 0.355 0.000 1.104 66 S HN 0.567 nan 8.310 nan 0.000 0.547 67 K N 0.136 120.584 120.400 0.080 0.000 2.138 67 K HA 0.287 4.607 4.320 -0.000 0.000 0.251 67 K C -0.381 176.223 176.600 0.006 0.000 1.015 67 K CA -0.435 55.873 56.287 0.034 0.000 0.917 67 K CB 0.336 32.858 32.500 0.036 0.000 1.021 67 K HN 0.674 nan 8.250 nan 0.000 0.485 68 S N 2.223 117.915 115.700 -0.014 0.000 2.546 68 S HA 0.034 4.504 4.470 -0.000 0.000 0.290 68 S C 0.078 174.645 174.600 -0.054 0.000 1.290 68 S CA -0.334 57.843 58.200 -0.039 0.000 1.069 68 S CB -0.086 63.098 63.200 -0.027 0.000 0.846 68 S HN 0.357 nan 8.310 nan 0.000 0.495 69 L N 2.430 123.588 121.223 -0.110 0.000 2.371 69 L HA 0.545 4.885 4.340 -0.000 0.000 0.272 69 L C 0.640 177.455 176.870 -0.092 0.000 1.124 69 L CA -0.509 54.257 54.840 -0.124 0.000 0.816 69 L CB 0.408 42.308 42.059 -0.265 0.000 1.129 69 L HN 0.739 nan 8.230 nan 0.000 0.448 70 A N 1.775 124.554 122.820 -0.068 0.000 2.299 70 A HA 0.858 5.178 4.320 -0.000 0.000 0.332 70 A C 0.170 177.711 177.584 -0.070 0.000 1.131 70 A CA 0.276 52.276 52.037 -0.062 0.000 0.844 70 A CB 1.535 20.504 19.000 -0.051 0.000 1.251 70 A HN 0.861 nan 8.150 nan 0.000 0.486 71 A N -0.202 122.576 122.820 -0.070 0.000 2.113 71 A HA 0.368 4.688 4.320 -0.000 0.000 0.211 71 A C 0.733 178.264 177.584 -0.088 0.000 2.359 71 A CA 0.247 52.240 52.037 -0.074 0.000 1.274 71 A CB -0.528 18.433 19.000 -0.065 0.000 1.160 71 A HN 0.732 nan 8.150 nan 0.000 0.585 72 E N 1.593 121.746 120.200 -0.078 0.000 2.506 72 E HA 0.041 4.391 4.350 -0.000 0.000 0.210 72 E C -0.502 176.029 176.600 -0.115 0.000 1.325 72 E CA -0.005 56.341 56.400 -0.089 0.000 1.273 72 E CB -0.388 29.276 29.700 -0.060 0.000 1.276 72 E HN 0.294 nan 8.360 nan 0.000 0.442 73 K N 1.285 121.599 120.400 -0.144 0.000 2.414 73 K HA 0.004 4.324 4.320 -0.000 0.000 0.272 73 K C 0.378 176.841 176.600 -0.228 0.000 0.993 73 K CA -0.103 56.087 56.287 -0.162 0.000 0.964 73 K CB 0.449 32.853 32.500 -0.160 0.000 0.925 73 K HN -0.014 nan 8.250 nan 0.000 0.487 74 Q N 1.493 121.198 119.800 -0.158 0.000 2.299 74 Q HA 0.069 4.409 4.340 -0.000 0.000 0.246 74 Q C 0.040 175.951 176.000 -0.149 0.000 0.935 74 Q CA 0.374 56.104 55.803 -0.122 0.000 0.887 74 Q CB 0.556 29.285 28.738 -0.014 0.000 1.223 74 Q HN 0.503 nan 8.270 nan 0.000 0.439 75 F N 0.523 120.435 119.950 -0.064 0.000 2.161 75 F HA -0.214 4.313 4.527 -0.000 0.000 0.300 75 F C 1.960 177.689 175.800 -0.119 0.000 1.089 75 F CA 1.884 59.830 58.000 -0.090 0.000 1.282 75 F CB -0.459 38.496 39.000 -0.075 0.000 1.010 75 F HN 0.614 nan 8.300 nan 0.000 0.485 76 T N -2.697 111.912 114.554 0.092 0.000 2.985 76 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 76 T C 0.807 175.483 174.700 -0.039 0.000 1.076 76 T CA 1.155 63.257 62.100 0.004 0.000 1.135 76 T CB -0.161 68.713 68.868 0.011 0.000 0.890 76 T HN 0.028 nan 8.240 nan 0.000 0.480 77 D N 1.387 121.757 120.400 -0.049 0.000 3.010 77 D HA 0.182 4.822 4.640 -0.000 0.000 0.347 77 D C -1.257 174.981 176.300 -0.103 0.000 1.340 77 D CA -0.464 53.494 54.000 -0.070 0.000 0.858 77 D CB -0.070 40.699 40.800 -0.052 0.000 1.111 77 D HN -0.004 nan 8.370 nan 0.000 0.482 78 D N 0.114 120.432 120.400 -0.137 0.000 2.456 78 D HA 0.164 4.804 4.640 -0.000 0.000 0.219 78 D C -0.946 175.231 176.300 -0.205 0.000 1.126 78 D CA -0.172 53.719 54.000 -0.182 0.000 0.890 78 D CB 0.524 41.188 40.800 -0.227 0.000 1.025 78 D HN -0.087 nan 8.370 nan 0.000 0.511 79 S N 5.190 120.795 115.700 -0.158 0.000 2.269 79 S HA 0.376 4.846 4.470 -0.000 0.000 0.194 79 S C -2.460 172.071 174.600 -0.116 0.000 1.547 79 S CA -1.261 56.849 58.200 -0.150 0.000 1.186 79 S CB 0.492 63.633 63.200 -0.099 0.000 1.069 79 S HN 0.323 nan 8.310 nan 0.000 0.473 80 P HA 0.239 nan 4.420 nan 0.000 0.271 80 P C -0.788 176.507 177.300 -0.008 0.000 1.233 80 P CA -0.163 62.903 63.100 -0.057 0.000 0.789 80 P CB 0.617 32.290 31.700 -0.045 0.000 0.951 81 D N 0.316 120.731 120.400 0.025 0.000 2.181 81 D HA 0.101 4.741 4.640 -0.000 0.000 0.248 81 D C 1.124 177.466 176.300 0.069 0.000 1.020 81 D CA -0.488 53.535 54.000 0.038 0.000 0.891 81 D CB 2.014 42.831 40.800 0.028 0.000 1.187 81 D HN 0.352 nan 8.370 nan 0.000 0.443 82 K N 1.250 121.690 120.400 0.068 0.000 2.044 82 K HA -0.226 4.094 4.320 -0.000 0.000 0.210 82 K C 1.001 177.653 176.600 0.087 0.000 1.049 82 K CA 1.657 57.993 56.287 0.082 0.000 0.927 82 K CB 0.160 32.698 32.500 0.062 0.000 0.713 82 K HN 0.204 nan 8.250 nan 0.000 0.443 83 E N 0.536 120.778 120.200 0.070 0.000 2.463 83 E HA -0.151 4.199 4.350 -0.000 0.000 0.201 83 E C 1.375 178.037 176.600 0.104 0.000 1.045 83 E CA 0.941 57.387 56.400 0.076 0.000 0.872 83 E CB 0.072 29.804 29.700 0.054 0.000 0.797 83 E HN 0.482 nan 8.360 nan 0.000 0.538 84 Q N -0.401 119.466 119.800 0.112 0.000 2.384 84 Q HA 0.172 4.512 4.340 -0.000 0.000 0.207 84 Q C -0.028 176.110 176.000 0.230 0.000 0.904 84 Q CA 0.178 56.071 55.803 0.149 0.000 0.933 84 Q CB 0.572 29.373 28.738 0.105 0.000 1.077 84 Q HN 0.265 nan 8.270 nan 0.000 0.522 85 L N 2.733 124.067 121.223 0.184 0.000 2.277 85 L HA 0.422 4.762 4.340 -0.000 0.000 0.284 85 L C -2.464 174.479 176.870 0.122 0.000 1.028 85 L CA -2.123 52.822 54.840 0.176 0.000 0.835 85 L CB 0.926 43.088 42.059 0.171 0.000 1.215 85 L HN -0.241 nan 8.230 nan 0.000 0.425 86 P HA 0.154 nan 4.420 nan 0.000 0.271 86 P C -0.774 176.536 177.300 0.015 0.000 1.216 86 P CA -0.266 62.831 63.100 -0.004 0.000 0.771 86 P CB 0.834 32.413 31.700 -0.202 0.000 0.864 87 C N 2.473 121.813 119.300 0.068 0.000 2.719 87 C HA 0.442 4.902 4.460 -0.000 0.000 0.327 87 C C -0.146 174.948 174.990 0.173 0.000 1.238 87 C CA -0.482 58.631 59.018 0.157 0.000 1.727 87 C CB 0.529 28.381 27.740 0.187 0.000 2.256 87 C HN 0.504 nan 8.230 nan 0.000 0.489 88 Y N 1.217 121.589 120.300 0.120 0.000 2.480 88 Y HA 0.260 4.810 4.550 -0.000 0.000 0.338 88 Y C 1.054 177.031 175.900 0.128 0.000 1.220 88 Y CA 0.845 59.013 58.100 0.113 0.000 1.430 88 Y CB 0.513 38.994 38.460 0.036 0.000 1.311 88 Y HN 0.617 nan 8.280 nan 0.000 0.575 89 S N 1.989 117.873 115.700 0.306 0.000 2.475 89 S HA 0.703 5.173 4.470 -0.000 0.000 0.298 89 S C -0.850 173.883 174.600 0.221 0.000 1.119 89 S CA -0.798 57.537 58.200 0.226 0.000 1.085 89 S CB 1.887 65.213 63.200 0.209 0.000 1.028 89 S HN 0.481 nan 8.310 nan 0.000 0.489 90 V N 0.833 120.832 119.914 0.142 0.000 3.181 90 V HA 0.993 5.113 4.120 -0.000 0.000 0.308 90 V C -1.461 174.650 176.094 0.028 0.000 1.214 90 V CA -0.442 61.916 62.300 0.097 0.000 1.053 90 V CB 2.101 33.974 31.823 0.084 0.000 1.069 90 V HN 1.270 nan 8.190 nan 0.000 0.441 91 A N 3.314 126.126 122.820 -0.012 0.000 2.597 91 A HA 0.852 5.172 4.320 -0.000 0.000 0.292 91 A C -1.309 176.194 177.584 -0.136 0.000 1.057 91 A CA -0.589 51.397 52.037 -0.084 0.000 0.674 91 A CB 1.659 20.572 19.000 -0.147 0.000 1.278 91 A HN 0.997 nan 8.150 nan 0.000 0.416 92 R N 1.672 122.051 120.500 -0.202 0.000 2.451 92 R HA 0.662 5.002 4.340 -0.000 0.000 0.307 92 R C -1.735 174.368 176.300 -0.327 0.000 0.965 92 R CA -0.513 55.366 56.100 -0.367 0.000 0.865 92 R CB 0.734 30.751 30.300 -0.471 0.000 1.174 92 R HN 0.659 nan 8.270 nan 0.000 0.455 93 I N 6.680 127.045 120.570 -0.343 0.000 2.315 93 I HA 0.326 4.496 4.170 -0.000 0.000 0.291 93 I C -2.082 173.864 176.117 -0.285 0.000 1.006 93 I CA -2.538 58.595 61.300 -0.278 0.000 1.265 93 I CB 1.840 39.680 38.000 -0.266 0.000 1.387 93 I HN 0.407 nan 8.210 nan 0.000 0.475 94 P HA 0.318 nan 4.420 nan 0.000 0.281 94 P C -0.974 176.222 177.300 -0.174 0.000 1.252 94 P CA -0.154 62.840 63.100 -0.176 0.000 0.778 94 P CB 0.668 32.292 31.700 -0.128 0.000 0.895 95 L N 4.701 125.839 121.223 -0.141 0.000 2.342 95 L HA 0.582 4.922 4.340 -0.000 0.000 0.271 95 L C -2.142 174.761 176.870 0.056 0.000 1.008 95 L CA -2.677 52.066 54.840 -0.161 0.000 0.818 95 L CB 2.028 43.849 42.059 -0.397 0.000 1.296 95 L HN 0.180 nan 8.230 nan 0.000 0.427 96 P HA 0.021 nan 4.420 nan 0.000 0.271 96 P C -0.838 176.629 177.300 0.277 0.000 1.216 96 P CA -0.372 62.844 63.100 0.193 0.000 0.771 96 P CB 0.669 32.486 31.700 0.196 0.000 0.864 97 N N 2.769 121.559 118.700 0.149 0.000 2.412 97 N HA -0.031 4.709 4.740 -0.000 0.000 0.258 97 N C 0.908 176.454 175.510 0.060 0.000 1.236 97 N CA 0.367 53.478 53.050 0.103 0.000 0.882 97 N CB -0.095 38.425 38.487 0.055 0.000 1.066 97 N HN 0.376 nan 8.380 nan 0.000 0.465 98 I N 1.325 121.881 120.570 -0.023 0.000 3.427 98 I HA -0.052 4.118 4.170 -0.000 0.000 0.288 98 I C -0.115 175.933 176.117 -0.115 0.000 1.249 98 I CA 0.275 61.487 61.300 -0.147 0.000 1.421 98 I CB -0.075 37.658 38.000 -0.445 0.000 1.086 98 I HN 0.570 nan 8.210 nan 0.000 0.448 99 N N 1.179 119.837 118.700 -0.069 0.000 2.533 99 N HA 0.201 4.941 4.740 -0.000 0.000 0.289 99 N C -1.238 174.256 175.510 -0.027 0.000 1.103 99 N CA -0.594 52.423 53.050 -0.055 0.000 0.877 99 N CB 0.550 38.996 38.487 -0.068 0.000 1.419 99 N HN 0.026 nan 8.380 nan 0.000 0.517 100 E N 2.220 122.408 120.200 -0.019 0.000 2.109 100 E HA 0.471 4.821 4.350 -0.000 0.000 0.278 100 E C -0.829 175.767 176.600 -0.007 0.000 0.954 100 E CA -0.591 55.805 56.400 -0.007 0.000 0.779 100 E CB 1.166 30.865 29.700 -0.002 0.000 1.093 100 E HN 0.732 nan 8.360 nan 0.000 0.401 101 D N 1.651 122.049 120.400 -0.003 0.000 3.138 101 D HA -0.103 4.537 4.640 -0.000 0.000 0.293 101 D C -1.129 175.173 176.300 0.002 0.000 1.109 101 D CA -0.798 53.200 54.000 -0.002 0.000 0.720 101 D CB 0.280 41.077 40.800 -0.006 0.000 1.336 101 D HN 0.284 nan 8.370 nan 0.000 0.462 102 L N 2.490 123.715 121.223 0.004 0.000 2.395 102 L HA 0.252 4.592 4.340 -0.000 0.000 0.268 102 L C 0.969 177.842 176.870 0.006 0.000 1.223 102 L CA 0.566 55.411 54.840 0.008 0.000 1.093 102 L CB -1.105 40.959 42.059 0.009 0.000 1.349 102 L HN 0.710 nan 8.230 nan 0.000 0.427 103 T N 0.833 115.390 114.554 0.005 0.000 2.748 103 T HA 0.276 4.626 4.350 -0.000 0.000 0.304 103 T C 0.124 174.826 174.700 0.004 0.000 1.041 103 T CA -0.345 61.755 62.100 -0.000 0.000 1.033 103 T CB 0.820 69.685 68.868 -0.005 0.000 0.995 103 T HN 0.671 nan 8.240 nan 0.000 0.536 104 C N 1.279 120.578 119.300 -0.002 0.000 2.832 104 C HA 0.703 5.163 4.460 -0.000 0.000 0.383 104 C C 1.359 176.344 174.990 -0.008 0.000 1.046 104 C CA -0.101 58.917 59.018 0.000 0.000 1.242 104 C CB 0.543 28.285 27.740 0.002 0.000 1.693 104 C HN 1.514 nan 8.230 nan 0.000 0.497 105 G N 4.752 113.546 108.800 -0.010 0.000 5.229 105 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.250 105 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.250 105 G C -0.244 174.635 174.900 -0.034 0.000 1.380 105 G CA 0.729 45.817 45.100 -0.020 0.000 0.933 105 G HN 0.776 nan 8.290 nan 0.000 0.731 106 N N 0.893 119.573 118.700 -0.035 0.000 2.443 106 N HA 0.647 5.387 4.740 -0.000 0.000 0.269 106 N C -0.031 175.449 175.510 -0.050 0.000 0.985 106 N CA -0.629 52.395 53.050 -0.045 0.000 0.921 106 N CB 1.953 40.415 38.487 -0.042 0.000 1.195 106 N HN 0.494 nan 8.380 nan 0.000 0.492 107 I N 1.416 121.950 120.570 -0.060 0.000 3.223 107 I HA 0.396 4.566 4.170 -0.000 0.000 0.317 107 I C -0.152 175.918 176.117 -0.079 0.000 1.050 107 I CA -0.878 60.383 61.300 -0.064 0.000 1.069 107 I CB 0.968 38.928 38.000 -0.066 0.000 1.406 107 I HN 0.235 nan 8.210 nan 0.000 0.596 108 L N 2.694 123.858 121.223 -0.098 0.000 2.385 108 L HA 0.553 4.893 4.340 -0.000 0.000 0.273 108 L C -0.858 175.921 176.870 -0.153 0.000 0.990 108 L CA -0.391 54.367 54.840 -0.137 0.000 0.821 108 L CB 2.006 43.956 42.059 -0.182 0.000 1.279 108 L HN 0.570 nan 8.230 nan 0.000 0.412 109 M N 1.528 121.046 119.600 -0.136 0.000 2.572 109 M HA 0.376 4.856 4.480 -0.000 0.000 0.299 109 M C -1.597 174.671 176.300 -0.054 0.000 1.205 109 M CA -0.459 54.796 55.300 -0.076 0.000 0.876 109 M CB 2.830 35.428 32.600 -0.004 0.000 1.728 109 M HN 0.429 nan 8.290 nan 0.000 0.458 110 W N 2.585 123.892 121.300 0.013 0.000 2.419 110 W HA 0.211 4.871 4.660 0.000 0.000 0.312 110 W C 0.198 176.731 176.519 0.023 0.000 1.323 110 W CA 0.040 57.397 57.345 0.019 0.000 1.293 110 W CB 0.336 29.806 29.460 0.017 0.000 1.324 110 W HN 0.452 nan 8.180 nan 0.000 0.512 111 E N 3.079 123.476 120.200 0.328 0.000 2.166 111 E HA 0.591 4.941 4.350 -0.000 0.000 0.275 111 E C -0.625 176.083 176.600 0.180 0.000 0.941 111 E CA -0.710 55.808 56.400 0.197 0.000 0.784 111 E CB 1.160 30.932 29.700 0.120 0.000 1.115 111 E HN 0.466 nan 8.360 nan 0.000 0.399 112 A N 3.264 126.161 122.820 0.128 0.000 2.316 112 A HA 0.437 4.757 4.320 -0.000 0.000 0.284 112 A C 0.215 177.850 177.584 0.085 0.000 1.115 112 A CA -0.455 51.642 52.037 0.100 0.000 0.812 112 A CB 1.263 20.321 19.000 0.096 0.000 1.064 112 A HN 0.541 nan 8.150 nan 0.000 0.489 113 V N 0.856 120.812 119.914 0.070 0.000 3.161 113 V HA 0.209 4.329 4.120 -0.000 0.000 0.228 113 V C 0.700 176.823 176.094 0.048 0.000 1.415 113 V CA 1.152 63.481 62.300 0.048 0.000 1.285 113 V CB 0.367 32.200 31.823 0.017 0.000 1.100 113 V HN 0.826 nan 8.190 nan 0.000 0.478 114 T N 0.208 114.791 114.554 0.049 0.000 2.916 114 T HA 0.695 5.045 4.350 -0.000 0.000 0.305 114 T C -1.822 172.918 174.700 0.066 0.000 1.119 114 T CA -0.209 61.919 62.100 0.048 0.000 1.008 114 T CB 2.643 71.520 68.868 0.014 0.000 1.129 114 T HN 0.057 nan 8.240 nan 0.000 0.480 115 V N 2.869 122.825 119.914 0.071 0.000 2.888 115 V HA 0.712 4.832 4.120 -0.000 0.000 0.309 115 V C -1.663 174.436 176.094 0.008 0.000 1.114 115 V CA -0.667 61.675 62.300 0.070 0.000 0.940 115 V CB 2.014 33.925 31.823 0.148 0.000 1.021 115 V HN 0.778 nan 8.190 nan 0.000 0.426 116 K N 3.281 123.681 120.400 -0.000 0.000 2.376 116 K HA 0.693 5.013 4.320 -0.000 0.000 0.257 116 K C -0.975 175.589 176.600 -0.060 0.000 0.939 116 K CA -0.420 55.859 56.287 -0.013 0.000 0.809 116 K CB 2.038 34.587 32.500 0.082 0.000 1.121 116 K HN 0.828 nan 8.250 nan 0.000 0.425 117 T N 1.415 115.829 114.554 -0.234 0.000 2.883 117 T HA 0.476 4.826 4.350 -0.000 0.000 0.296 117 T C -1.781 172.734 174.700 -0.308 0.000 1.117 117 T CA -0.492 61.358 62.100 -0.417 0.000 1.006 117 T CB 1.691 69.877 68.868 -1.136 0.000 1.191 117 T HN 0.722 nan 8.240 nan 0.000 0.508 118 E N 0.891 120.919 120.200 -0.286 0.000 2.392 118 E HA 0.478 4.828 4.350 -0.000 0.000 0.281 118 E C -1.825 174.662 176.600 -0.189 0.000 1.088 118 E CA -0.722 55.537 56.400 -0.235 0.000 0.850 118 E CB 1.760 31.309 29.700 -0.252 0.000 1.267 118 E HN 0.464 nan 8.360 nan 0.000 0.438 119 V N 3.387 123.204 119.914 -0.163 0.000 2.406 119 V HA 0.310 4.430 4.120 -0.000 0.000 0.272 119 V C 0.046 176.085 176.094 -0.091 0.000 1.043 119 V CA -0.328 61.905 62.300 -0.111 0.000 0.915 119 V CB 0.675 32.426 31.823 -0.120 0.000 0.988 119 V HN 0.444 nan 8.190 nan 0.000 0.466 120 I N 4.684 125.219 120.570 -0.058 0.000 2.379 120 I HA 0.539 4.709 4.170 -0.000 0.000 0.290 120 I C 1.174 177.261 176.117 -0.050 0.000 1.063 120 I CA 0.858 62.116 61.300 -0.071 0.000 1.351 120 I CB 0.761 38.713 38.000 -0.079 0.000 1.410 120 I HN 0.877 nan 8.210 nan 0.000 0.505 121 G N 3.787 112.553 108.800 -0.057 0.000 2.131 121 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.201 121 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.201 121 G C 0.751 175.638 174.900 -0.021 0.000 1.000 121 G CA 0.134 45.213 45.100 -0.035 0.000 0.680 121 G HN 0.762 nan 8.290 nan 0.000 0.514 122 V N -1.063 118.830 119.914 -0.035 0.000 2.380 122 V HA -0.169 3.951 4.120 -0.000 0.000 0.251 122 V C 2.886 178.969 176.094 -0.017 0.000 1.063 122 V CA 3.309 65.593 62.300 -0.027 0.000 1.055 122 V CB -1.515 30.276 31.823 -0.053 0.000 0.657 122 V HN 1.191 nan 8.190 nan 0.000 0.455 123 T N -1.086 113.454 114.554 -0.024 0.000 2.897 123 T HA -0.040 4.310 4.350 -0.000 0.000 0.271 123 T C 1.966 176.667 174.700 0.001 0.000 1.084 123 T CA 1.514 63.605 62.100 -0.015 0.000 1.123 123 T CB -0.814 68.043 68.868 -0.018 0.000 0.865 123 T HN 1.022 nan 8.240 nan 0.000 0.496 124 A N 1.970 124.793 122.820 0.005 0.000 2.084 124 A HA 0.067 4.387 4.320 -0.000 0.000 0.221 124 A C 2.156 179.755 177.584 0.025 0.000 1.161 124 A CA 1.371 53.418 52.037 0.017 0.000 0.653 124 A CB -0.941 18.072 19.000 0.021 0.000 0.802 124 A HN 0.679 nan 8.150 nan 0.000 0.457 125 M N -0.401 119.215 119.600 0.026 0.000 2.639 125 M HA 0.228 4.708 4.480 -0.000 0.000 0.220 125 M C 0.605 176.911 176.300 0.009 0.000 1.155 125 M CA 0.284 55.602 55.300 0.029 0.000 1.003 125 M CB -0.122 32.501 32.600 0.039 0.000 1.725 125 M HN 0.238 nan 8.290 nan 0.000 0.489 126 L N -0.323 120.908 121.223 0.012 0.000 2.592 126 L HA 0.108 4.448 4.340 -0.000 0.000 0.227 126 L C 0.630 177.523 176.870 0.038 0.000 1.127 126 L CA 0.085 54.937 54.840 0.019 0.000 0.884 126 L CB -0.389 41.683 42.059 0.021 0.000 1.065 126 L HN 0.413 nan 8.230 nan 0.000 0.457 127 N N 1.035 119.737 118.700 0.003 0.000 2.439 127 N HA 0.168 4.908 4.740 -0.000 0.000 0.243 127 N C 0.225 175.651 175.510 -0.140 0.000 1.088 127 N CA -0.175 52.818 53.050 -0.095 0.000 0.940 127 N CB 0.485 38.831 38.487 -0.235 0.000 1.180 127 N HN 0.215 nan 8.380 nan 0.000 0.505 128 L N 3.653 124.862 121.223 -0.023 0.000 3.062 128 L HA 0.226 4.566 4.340 -0.000 0.000 0.255 128 L C 0.338 177.211 176.870 0.005 0.000 1.274 128 L CA -0.207 54.604 54.840 -0.047 0.000 1.047 128 L CB -0.520 41.530 42.059 -0.015 0.000 1.402 128 L HN 0.742 nan 8.230 nan 0.000 0.550 129 H N -4.211 114.853 119.070 -0.010 0.000 3.400 129 H HA 0.218 4.774 4.556 -0.000 0.000 0.251 129 H C 1.648 176.989 175.328 0.021 0.000 1.040 129 H CA 0.410 56.456 56.048 -0.005 0.000 1.175 129 H CB -0.002 29.757 29.762 -0.005 0.000 1.487 129 H HN 0.151 nan 8.280 nan 0.000 0.505 130 S N 0.688 116.230 115.700 -0.262 0.000 2.071 130 S HA 0.084 4.554 4.470 -0.000 0.000 0.187 130 S C 2.365 177.008 174.600 0.072 0.000 1.376 130 S CA 0.136 58.311 58.200 -0.042 0.000 1.398 130 S CB -1.029 62.123 63.200 -0.079 0.000 0.641 130 S HN 0.496 nan 8.310 nan 0.000 0.392 131 G N 1.051 109.968 108.800 0.194 0.000 2.697 131 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.223 131 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.223 131 G C 0.693 175.710 174.900 0.195 0.000 1.083 131 G CA 1.302 46.579 45.100 0.296 0.000 0.722 131 G HN 0.806 nan 8.290 nan 0.000 0.604 132 T N -0.050 114.518 114.554 0.023 0.000 2.672 132 T HA -0.080 4.270 4.350 -0.000 0.000 0.249 132 T C 0.255 174.898 174.700 -0.095 0.000 1.012 132 T CA 0.984 62.995 62.100 -0.149 0.000 1.158 132 T CB 0.314 69.127 68.868 -0.091 0.000 1.045 132 T HN 0.564 nan 8.240 nan 0.000 0.452 133 Q N 2.225 121.939 119.800 -0.143 0.000 2.322 133 Q HA 0.319 4.659 4.340 -0.000 0.000 0.265 133 Q C -0.221 175.723 176.000 -0.093 0.000 0.985 133 Q CA -0.953 54.798 55.803 -0.086 0.000 0.849 133 Q CB 0.905 29.595 28.738 -0.079 0.000 1.274 133 Q HN 0.565 nan 8.270 nan 0.000 0.449 134 K N 2.161 122.517 120.400 -0.073 0.000 2.569 134 K HA -0.092 4.228 4.320 -0.000 0.000 0.280 134 K C 0.395 176.937 176.600 -0.097 0.000 0.984 134 K CA 0.774 57.005 56.287 -0.092 0.000 1.064 134 K CB 0.625 33.083 32.500 -0.070 0.000 0.866 134 K HN 0.731 nan 8.250 nan 0.000 0.492 135 T N 4.042 118.504 114.554 -0.154 0.000 2.812 135 T HA -0.082 4.268 4.350 -0.000 0.000 0.264 135 T C -0.033 174.661 174.700 -0.010 0.000 1.042 135 T CA 1.310 63.345 62.100 -0.107 0.000 1.140 135 T CB -0.297 68.468 68.868 -0.172 0.000 0.870 135 T HN 0.855 nan 8.240 nan 0.000 0.445 136 H N -2.317 116.741 119.070 -0.020 0.000 2.901 136 H HA 0.151 4.707 4.556 -0.000 0.000 0.267 136 H C -0.000 175.320 175.328 -0.012 0.000 1.434 136 H CA -0.415 55.623 56.048 -0.016 0.000 1.215 136 H CB 0.425 30.178 29.762 -0.014 0.000 1.825 136 H HN -0.170 nan 8.280 nan 0.000 0.470 137 E N 1.130 121.444 120.200 0.191 0.000 2.950 137 E HA -0.343 4.007 4.350 -0.000 0.000 0.208 137 E C 0.292 176.907 176.600 0.025 0.000 0.906 137 E CA 2.795 59.270 56.400 0.126 0.000 1.607 137 E CB -1.083 28.735 29.700 0.197 0.000 1.582 137 E HN 0.792 nan 8.360 nan 0.000 0.440 138 N N -0.001 118.699 118.700 -0.002 0.000 2.240 138 N HA 0.351 5.091 4.740 -0.000 0.000 0.240 138 N C 0.220 175.631 175.510 -0.165 0.000 1.277 138 N CA 0.477 53.492 53.050 -0.059 0.000 0.873 138 N CB 1.411 39.900 38.487 0.003 0.000 1.222 138 N HN 0.297 nan 8.380 nan 0.000 0.507 139 G N 0.005 108.521 108.800 -0.472 0.000 2.684 139 G HA2 0.544 4.504 3.960 -0.000 0.000 0.255 139 G HA3 0.544 4.504 3.960 -0.000 0.000 0.255 139 G C 0.384 175.108 174.900 -0.294 0.000 1.219 139 G CA -0.126 44.611 45.100 -0.604 0.000 0.901 139 G HN 0.258 nan 8.290 nan 0.000 0.548 140 A N -0.668 122.035 122.820 -0.196 0.000 2.445 140 A HA 0.753 5.073 4.320 -0.000 0.000 0.270 140 A C 1.069 178.582 177.584 -0.119 0.000 1.495 140 A CA 0.265 52.237 52.037 -0.108 0.000 0.840 140 A CB -0.367 18.599 19.000 -0.057 0.000 1.472 140 A HN 1.428 nan 8.150 nan 0.000 0.541 141 G N -0.717 108.031 108.800 -0.088 0.000 2.476 141 G HA2 0.440 4.400 3.960 -0.000 0.000 0.269 141 G HA3 0.440 4.400 3.960 -0.000 0.000 0.269 141 G C -0.061 174.763 174.900 -0.126 0.000 1.195 141 G CA -0.526 44.502 45.100 -0.118 0.000 0.843 141 G HN 0.713 nan 8.290 nan 0.000 0.545 142 K N 2.792 123.106 120.400 -0.144 0.000 2.378 142 K HA 0.135 4.455 4.320 -0.000 0.000 0.288 142 K C -1.785 174.716 176.600 -0.165 0.000 1.057 142 K CA -1.154 55.059 56.287 -0.123 0.000 0.971 142 K CB 0.623 33.054 32.500 -0.115 0.000 0.975 142 K HN 0.268 nan 8.250 nan 0.000 0.475 143 P HA 0.031 nan 4.420 nan 0.000 0.272 143 P C 0.072 177.312 177.300 -0.100 0.000 1.240 143 P CA -0.183 62.854 63.100 -0.106 0.000 0.791 143 P CB 0.667 32.336 31.700 -0.052 0.000 0.978 144 I N 1.182 121.713 120.570 -0.065 0.000 2.648 144 I HA 0.004 4.174 4.170 -0.000 0.000 0.284 144 I C 1.175 177.308 176.117 0.027 0.000 1.153 144 I CA 0.847 62.144 61.300 -0.004 0.000 1.426 144 I CB -0.055 37.993 38.000 0.081 0.000 1.381 144 I HN 0.490 nan 8.210 nan 0.000 0.571 145 Q N 4.658 124.482 119.800 0.040 0.000 2.832 145 Q HA 0.705 5.045 4.340 -0.000 0.000 0.329 145 Q C -0.379 175.663 176.000 0.070 0.000 0.816 145 Q CA -0.840 54.994 55.803 0.052 0.000 0.804 145 Q CB 1.777 30.528 28.738 0.022 0.000 1.376 145 Q HN 0.815 nan 8.270 nan 0.000 0.503 146 G N 0.260 109.098 108.800 0.065 0.000 2.685 146 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.387 146 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.387 146 G C -0.620 174.349 174.900 0.115 0.000 1.324 146 G CA -0.449 44.696 45.100 0.076 0.000 0.878 146 G HN 0.831 nan 8.290 nan 0.000 0.527 147 S N 1.006 116.790 115.700 0.140 0.000 2.817 147 S HA 0.262 4.732 4.470 -0.000 0.000 0.333 147 S C 0.624 175.321 174.600 0.162 0.000 1.227 147 S CA 1.351 59.631 58.200 0.133 0.000 1.027 147 S CB -0.350 63.046 63.200 0.327 0.000 0.732 147 S HN 1.604 nan 8.310 nan 0.000 0.499 148 N N 1.323 120.022 118.700 -0.000 0.000 2.329 148 N HA 0.664 5.404 4.740 -0.000 0.000 0.282 148 N C -1.537 173.977 175.510 0.006 0.000 1.198 148 N CA -1.002 52.040 53.050 -0.013 0.000 0.790 148 N CB 0.888 39.377 38.487 0.003 0.000 1.579 148 N HN 0.391 nan 8.380 nan 0.000 0.475 149 F N 0.969 120.717 119.950 -0.337 0.000 2.607 149 F HA 0.452 4.979 4.527 -0.000 0.000 0.322 149 F C -1.694 173.915 175.800 -0.319 0.000 1.176 149 F CA -0.367 57.525 58.000 -0.180 0.000 0.977 149 F CB 1.360 40.340 39.000 -0.034 0.000 1.242 149 F HN 0.546 nan 8.300 nan 0.000 0.465 150 H N 7.124 126.014 119.070 -0.300 0.000 2.658 150 H HA 0.495 5.051 4.556 -0.000 0.000 0.337 150 H C -1.526 173.569 175.328 -0.387 0.000 1.009 150 H CA -0.476 55.421 56.048 -0.252 0.000 1.231 150 H CB 2.172 31.903 29.762 -0.052 0.000 1.508 150 H HN 0.689 nan 8.280 nan 0.000 0.517 151 F N 4.738 124.486 119.950 -0.338 0.000 2.662 151 F HA 0.617 5.144 4.527 -0.000 0.000 0.312 151 F C -2.109 173.825 175.800 0.224 0.000 1.113 151 F CA -1.174 56.705 58.000 -0.202 0.000 0.951 151 F CB 1.888 40.585 39.000 -0.504 0.000 1.344 151 F HN 0.414 nan 8.300 nan 0.000 0.462 152 F N 1.646 120.757 119.950 -1.397 0.000 2.770 152 F HA 0.898 5.425 4.527 -0.000 0.000 0.313 152 F C -1.925 173.479 175.800 -0.661 0.000 1.154 152 F CA -0.678 56.838 58.000 -0.807 0.000 0.923 152 F CB 0.916 39.824 39.000 -0.152 0.000 1.301 152 F HN 1.033 nan 8.300 nan 0.000 0.449 153 A N 1.389 124.331 122.820 0.203 0.000 2.605 153 A HA 0.784 5.104 4.320 -0.000 0.000 0.294 153 A C -2.378 175.454 177.584 0.412 0.000 1.062 153 A CA -0.684 51.471 52.037 0.197 0.000 0.682 153 A CB 1.648 20.752 19.000 0.172 0.000 1.278 153 A HN 1.434 nan 8.150 nan 0.000 0.410 154 V N 0.636 120.751 119.914 0.335 0.000 2.686 154 V HA 0.888 5.008 4.120 -0.000 0.000 0.306 154 V C 0.426 176.627 176.094 0.178 0.000 1.065 154 V CA 0.417 62.877 62.300 0.267 0.000 0.894 154 V CB 1.805 33.825 31.823 0.328 0.000 1.004 154 V HN 1.884 nan 8.190 nan 0.000 0.424 155 G N 2.148 111.041 108.800 0.155 0.000 2.559 155 G HA2 0.529 4.489 3.960 -0.000 0.000 0.291 155 G HA3 0.529 4.489 3.960 -0.000 0.000 0.291 155 G C 0.274 175.282 174.900 0.180 0.000 1.424 155 G CA 0.122 45.297 45.100 0.124 0.000 0.786 155 G HN 0.937 nan 8.290 nan 0.000 0.485 156 G N -1.206 107.673 108.800 0.132 0.000 3.141 156 G HA2 0.496 4.456 3.960 -0.000 0.000 0.218 156 G HA3 0.496 4.456 3.960 -0.000 0.000 0.218 156 G C 0.252 175.245 174.900 0.154 0.000 1.170 156 G CA 0.327 45.540 45.100 0.188 0.000 0.769 156 G HN 0.632 nan 8.290 nan 0.000 0.546 157 E N -0.800 119.309 120.200 -0.152 0.000 2.454 157 E HA 0.309 4.659 4.350 -0.000 0.000 0.279 157 E C -3.075 172.871 176.600 -1.089 0.000 1.029 157 E CA -2.133 53.903 56.400 -0.608 0.000 0.831 157 E CB 1.414 30.942 29.700 -0.287 0.000 1.405 157 E HN -0.133 nan 8.360 nan 0.000 0.463 158 P HA 0.082 nan 4.420 nan 0.000 0.274 158 P C -0.930 176.141 177.300 -0.382 0.000 1.237 158 P CA -0.625 62.034 63.100 -0.735 0.000 0.793 158 P CB 0.424 31.825 31.700 -0.499 0.000 0.977 159 L N 2.027 123.086 121.223 -0.272 0.000 2.418 159 L HA 0.111 4.451 4.340 -0.000 0.000 0.274 159 L C 0.059 176.748 176.870 -0.303 0.000 1.135 159 L CA 0.422 55.131 54.840 -0.219 0.000 0.870 159 L CB -0.740 41.222 42.059 -0.161 0.000 1.154 159 L HN 0.303 nan 8.230 nan 0.000 0.462 160 E N 5.385 125.440 120.200 -0.242 0.000 2.259 160 E HA 0.420 4.770 4.350 -0.000 0.000 0.281 160 E C -0.810 175.621 176.600 -0.282 0.000 1.037 160 E CA -0.110 56.143 56.400 -0.245 0.000 0.854 160 E CB 0.866 30.474 29.700 -0.152 0.000 1.051 160 E HN 0.573 nan 8.360 nan 0.000 0.409 161 L N 2.144 123.165 121.223 -0.337 0.000 2.271 161 L HA 0.558 4.898 4.340 -0.000 0.000 0.265 161 L C -0.485 176.339 176.870 -0.077 0.000 1.013 161 L CA -1.182 53.476 54.840 -0.304 0.000 0.820 161 L CB 1.496 43.204 42.059 -0.586 0.000 1.352 161 L HN 0.395 nan 8.230 nan 0.000 0.443 162 Q N 0.002 119.866 119.800 0.106 0.000 2.289 162 Q HA 0.583 4.923 4.340 -0.000 0.000 0.270 162 Q C -0.914 175.317 176.000 0.385 0.000 1.038 162 Q CA -0.353 55.592 55.803 0.237 0.000 0.812 162 Q CB 2.199 30.997 28.738 0.101 0.000 1.300 162 Q HN 0.705 nan 8.270 nan 0.000 0.427 163 G N 1.538 110.554 108.800 0.360 0.000 2.395 163 G HA2 0.648 4.608 3.960 -0.000 0.000 0.283 163 G HA3 0.648 4.608 3.960 -0.000 0.000 0.283 163 G C -1.191 173.673 174.900 -0.060 0.000 1.178 163 G CA -0.383 44.623 45.100 -0.157 0.000 0.837 163 G HN 0.556 nan 8.290 nan 0.000 0.518 164 V N 3.179 122.983 119.914 -0.183 0.000 2.882 164 V HA 0.571 4.691 4.120 -0.000 0.000 0.295 164 V C -0.437 175.568 176.094 -0.148 0.000 1.273 164 V CA -0.669 61.580 62.300 -0.086 0.000 0.949 164 V CB 1.758 33.554 31.823 -0.045 0.000 1.071 164 V HN 0.954 nan 8.190 nan 0.000 0.432 165 L N 1.988 123.162 121.223 -0.080 0.000 2.540 165 L HA 1.064 5.404 4.340 -0.000 0.000 0.256 165 L C -0.505 176.386 176.870 0.035 0.000 1.001 165 L CA -0.902 53.908 54.840 -0.050 0.000 0.843 165 L CB 2.146 44.166 42.059 -0.065 0.000 1.436 165 L HN 0.703 nan 8.230 nan 0.000 0.410 166 A N 1.528 124.382 122.820 0.057 0.000 2.310 166 A HA 0.560 4.880 4.320 -0.000 0.000 0.299 166 A C 0.272 177.956 177.584 0.165 0.000 1.147 166 A CA -0.007 52.094 52.037 0.108 0.000 0.818 166 A CB 0.398 19.455 19.000 0.094 0.000 1.096 166 A HN 1.128 nan 8.150 nan 0.000 0.495 167 N N 0.338 119.185 118.700 0.246 0.000 2.522 167 N HA -0.233 4.507 4.740 -0.000 0.000 0.281 167 N C -0.146 175.463 175.510 0.166 0.000 1.267 167 N CA 1.186 54.406 53.050 0.282 0.000 0.675 167 N CB -1.486 37.199 38.487 0.329 0.000 0.890 167 N HN 1.062 nan 8.380 nan 0.000 0.542 168 Y N 1.063 121.406 120.300 0.072 0.000 2.639 168 Y HA 0.188 4.738 4.550 -0.000 0.000 0.297 168 Y C 1.494 177.424 175.900 0.049 0.000 1.151 168 Y CA 0.677 58.810 58.100 0.054 0.000 1.335 168 Y CB -0.208 38.277 38.460 0.042 0.000 0.994 168 Y HN 0.386 nan 8.280 nan 0.000 0.548 169 R N 0.370 120.511 120.500 -0.599 0.000 2.363 169 R HA 0.156 4.496 4.340 -0.000 0.000 0.236 169 R C -0.017 176.146 176.300 -0.229 0.000 0.966 169 R CA 0.145 55.968 56.100 -0.462 0.000 1.100 169 R CB -0.233 29.811 30.300 -0.427 0.000 1.125 169 R HN 0.123 nan 8.270 nan 0.000 0.514 170 T N 1.527 115.961 114.554 -0.201 0.000 2.851 170 T HA 0.133 4.483 4.350 -0.000 0.000 0.298 170 T C 0.082 174.563 174.700 -0.364 0.000 0.977 170 T CA -0.083 61.815 62.100 -0.337 0.000 1.126 170 T CB 0.862 69.418 68.868 -0.521 0.000 0.916 170 T HN 0.041 nan 8.240 nan 0.000 0.529 171 K N 3.436 123.632 120.400 -0.341 0.000 2.263 171 K HA 0.251 4.571 4.320 -0.000 0.000 0.282 171 K C -0.880 175.555 176.600 -0.275 0.000 1.089 171 K CA -0.363 55.798 56.287 -0.210 0.000 0.907 171 K CB 0.460 32.878 32.500 -0.137 0.000 1.148 171 K HN 0.520 nan 8.250 nan 0.000 0.470 172 Y N 2.684 122.959 120.300 -0.042 0.000 2.299 172 Y HA 0.174 4.724 4.550 -0.000 0.000 0.326 172 Y C -1.701 174.186 175.900 -0.022 0.000 1.164 172 Y CA -2.181 55.899 58.100 -0.034 0.000 1.234 172 Y CB 0.265 38.699 38.460 -0.044 0.000 1.219 172 Y HN 0.501 nan 8.280 nan 0.000 0.497 173 P HA -0.102 nan 4.420 nan 0.000 0.269 173 P C -0.028 177.318 177.300 0.076 0.000 1.200 173 P CA 0.664 63.818 63.100 0.090 0.000 0.779 173 P CB 0.748 32.508 31.700 0.100 0.000 0.841 174 A N 1.753 124.598 122.820 0.043 0.000 1.898 174 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 174 A C 1.754 179.347 177.584 0.016 0.000 1.181 174 A CA 1.280 53.334 52.037 0.027 0.000 0.620 174 A CB -0.731 18.280 19.000 0.018 0.000 0.819 174 A HN 0.530 nan 8.150 nan 0.000 0.442 175 Q N 0.370 120.179 119.800 0.015 0.000 2.444 175 Q HA 0.005 4.345 4.340 -0.000 0.000 0.206 175 Q C 0.816 176.802 176.000 -0.022 0.000 0.948 175 Q CA 0.939 56.742 55.803 -0.000 0.000 0.946 175 Q CB -0.473 28.269 28.738 0.007 0.000 1.027 175 Q HN 0.796 nan 8.270 nan 0.000 0.513 176 T N -2.596 111.948 114.554 -0.016 0.000 2.847 176 T HA 0.473 4.823 4.350 -0.000 0.000 0.279 176 T C 0.227 174.855 174.700 -0.120 0.000 0.984 176 T CA -0.706 61.359 62.100 -0.057 0.000 0.988 176 T CB 1.677 70.540 68.868 -0.008 0.000 1.040 176 T HN -0.158 nan 8.240 nan 0.000 0.528 177 V N 2.539 122.315 119.914 -0.230 0.000 2.349 177 V HA 0.523 4.643 4.120 -0.000 0.000 0.284 177 V C 0.547 176.654 176.094 0.022 0.000 1.014 177 V CA -0.712 61.431 62.300 -0.263 0.000 0.826 177 V CB 0.546 31.876 31.823 -0.821 0.000 1.009 177 V HN 1.302 nan 8.190 nan 0.000 0.431 178 T N 3.108 117.675 114.554 0.022 0.000 2.927 178 T HA 0.699 5.049 4.350 -0.000 0.000 0.286 178 T C -2.943 171.702 174.700 -0.091 0.000 1.040 178 T CA -2.398 59.614 62.100 -0.146 0.000 1.010 178 T CB 2.134 70.747 68.868 -0.425 0.000 1.177 178 T HN 0.375 nan 8.240 nan 0.000 0.546 179 P HA 0.254 nan 4.420 nan 0.000 0.271 179 P C -0.949 176.201 177.300 -0.249 0.000 1.216 179 P CA -0.370 62.416 63.100 -0.524 0.000 0.771 179 P CB 0.433 31.359 31.700 -1.291 0.000 0.864 180 K N 2.600 122.986 120.400 -0.024 0.000 2.183 180 K HA 0.279 4.599 4.320 -0.000 0.000 0.274 180 K C 0.066 176.759 176.600 0.156 0.000 1.009 180 K CA -0.584 55.743 56.287 0.068 0.000 0.888 180 K CB 0.454 33.013 32.500 0.098 0.000 1.078 180 K HN 0.431 nan 8.250 nan 0.000 0.459 181 N N 0.535 119.316 118.700 0.134 0.000 2.858 181 N HA -0.167 4.573 4.740 -0.000 0.000 0.247 181 N C -0.724 174.926 175.510 0.233 0.000 1.092 181 N CA -0.090 53.057 53.050 0.162 0.000 0.675 181 N CB -0.782 37.787 38.487 0.137 0.000 0.959 181 N HN 0.749 nan 8.380 nan 0.000 0.558 182 A N 0.805 123.763 122.820 0.230 0.000 2.448 182 A HA 0.563 4.883 4.320 -0.000 0.000 0.239 182 A C 1.036 178.806 177.584 0.311 0.000 1.080 182 A CA 1.201 53.431 52.037 0.322 0.000 0.779 182 A CB 0.425 19.638 19.000 0.356 0.000 1.026 182 A HN 0.532 nan 8.150 nan 0.000 0.499 183 T N -3.241 111.376 114.554 0.105 0.000 2.754 183 T HA 0.422 4.772 4.350 -0.000 0.000 0.296 183 T C 0.685 174.814 174.700 -0.952 0.000 1.205 183 T CA 0.010 61.973 62.100 -0.228 0.000 1.009 183 T CB 0.400 69.186 68.868 -0.137 0.000 1.368 183 T HN 0.910 nan 8.240 nan 0.000 0.509 184 V N 0.377 119.663 119.914 -1.047 0.000 2.568 184 V HA -0.074 4.046 4.120 -0.000 0.000 0.253 184 V C 1.985 177.807 176.094 -0.453 0.000 1.072 184 V CA 2.122 63.832 62.300 -0.984 0.000 1.084 184 V CB -1.296 30.233 31.823 -0.491 0.000 0.676 184 V HN 0.896 nan 8.190 nan 0.000 0.469 185 D N 0.508 120.729 120.400 -0.299 0.000 2.310 185 D HA -0.081 4.559 4.640 -0.000 0.000 0.212 185 D C 2.227 178.465 176.300 -0.103 0.000 0.965 185 D CA 1.133 55.034 54.000 -0.165 0.000 0.879 185 D CB -0.212 40.505 40.800 -0.137 0.000 0.921 185 D HN 0.397 nan 8.370 nan 0.000 0.510 186 S N 0.282 115.937 115.700 -0.075 0.000 2.447 186 S HA -0.139 4.331 4.470 -0.000 0.000 0.233 186 S C 1.679 176.309 174.600 0.050 0.000 1.006 186 S CA 0.575 58.833 58.200 0.098 0.000 0.957 186 S CB -0.100 63.251 63.200 0.252 0.000 0.773 186 S HN 0.368 nan 8.310 nan 0.000 0.507 187 Q N 0.483 120.279 119.800 -0.008 0.000 2.436 187 Q HA -0.031 4.309 4.340 -0.000 0.000 0.209 187 Q C 1.387 177.385 176.000 -0.003 0.000 0.965 187 Q CA 0.555 56.371 55.803 0.022 0.000 0.910 187 Q CB 0.127 28.883 28.738 0.031 0.000 0.980 187 Q HN 0.770 nan 8.270 nan 0.000 0.491 188 Q N -1.528 118.258 119.800 -0.022 0.000 3.317 188 Q HA 0.317 4.657 4.340 -0.000 0.000 0.322 188 Q C -0.532 175.458 176.000 -0.017 0.000 0.945 188 Q CA -0.854 54.936 55.803 -0.021 0.000 0.793 188 Q CB 0.317 29.036 28.738 -0.032 0.000 2.225 188 Q HN -0.053 nan 8.270 nan 0.000 0.392 189 M N 2.931 122.517 119.600 -0.023 0.000 2.538 189 M HA 0.194 4.674 4.480 -0.000 0.000 0.327 189 M C -1.048 175.222 176.300 -0.050 0.000 1.545 189 M CA 0.299 55.585 55.300 -0.023 0.000 1.380 189 M CB -1.169 31.419 32.600 -0.019 0.000 1.657 189 M HN 0.615 nan 8.290 nan 0.000 0.459 190 N N 2.565 121.230 118.700 -0.059 0.000 2.621 190 N HA 0.149 4.889 4.740 -0.000 0.000 0.237 190 N C 0.186 175.573 175.510 -0.207 0.000 0.997 190 N CA -0.160 52.791 53.050 -0.164 0.000 0.918 190 N CB 0.797 39.134 38.487 -0.250 0.000 1.122 190 N HN 0.681 nan 8.380 nan 0.000 0.510 191 T N 0.968 115.439 114.554 -0.138 0.000 2.896 191 T HA -0.160 4.190 4.350 -0.000 0.000 0.270 191 T C 0.762 175.399 174.700 -0.106 0.000 1.104 191 T CA 0.994 63.038 62.100 -0.093 0.000 1.115 191 T CB -0.042 68.786 68.868 -0.067 0.000 0.843 191 T HN 0.541 nan 8.240 nan 0.000 0.523 192 D N 0.706 120.972 120.400 -0.224 0.000 2.224 192 D HA -0.053 4.587 4.640 -0.000 0.000 0.205 192 D C 0.865 177.150 176.300 -0.024 0.000 0.965 192 D CA 0.747 54.653 54.000 -0.157 0.000 0.852 192 D CB -0.277 40.394 40.800 -0.216 0.000 0.947 192 D HN 0.460 nan 8.370 nan 0.000 0.494 193 H N 1.485 120.589 119.070 0.057 0.000 3.262 193 H HA 0.127 4.683 4.556 -0.000 0.000 0.270 193 H C 0.241 175.691 175.328 0.203 0.000 1.431 193 H CA 0.263 56.385 56.048 0.123 0.000 1.237 193 H CB -0.568 29.220 29.762 0.043 0.000 1.443 193 H HN -0.125 nan 8.280 nan 0.000 0.609 194 K N 0.795 121.335 120.400 0.233 0.000 2.130 194 K HA 0.736 5.056 4.320 -0.000 0.000 0.268 194 K C 0.301 176.965 176.600 0.107 0.000 0.983 194 K CA -0.485 55.885 56.287 0.139 0.000 0.893 194 K CB 2.580 35.113 32.500 0.054 0.000 1.066 194 K HN 0.370 nan 8.250 nan 0.000 0.450 195 A N 0.908 123.704 122.820 -0.040 0.000 2.594 195 A HA 0.714 5.034 4.320 -0.000 0.000 0.307 195 A C -1.580 175.798 177.584 -0.343 0.000 1.203 195 A CA -0.594 51.327 52.037 -0.195 0.000 0.644 195 A CB 1.479 20.250 19.000 -0.381 0.000 1.349 195 A HN 0.395 nan 8.150 nan 0.000 0.510 196 V N 0.049 119.687 119.914 -0.460 0.000 2.817 196 V HA 0.565 4.685 4.120 -0.000 0.000 0.303 196 V C -1.738 173.895 176.094 -0.769 0.000 1.151 196 V CA -0.582 61.412 62.300 -0.509 0.000 0.929 196 V CB 1.643 33.283 31.823 -0.305 0.000 1.030 196 V HN 1.348 nan 8.190 nan 0.000 0.427 197 L N 7.026 127.737 121.223 -0.854 0.000 2.454 197 L HA 0.514 4.854 4.340 -0.000 0.000 0.284 197 L C 0.432 177.035 176.870 -0.445 0.000 1.139 197 L CA 0.791 55.048 54.840 -0.972 0.000 0.911 197 L CB 0.266 41.891 42.059 -0.723 0.000 1.262 197 L HN 0.855 nan 8.230 nan 0.000 0.453 198 D N 2.129 122.373 120.400 -0.260 0.000 2.540 198 D HA 0.159 4.798 4.640 -0.000 0.000 0.229 198 D C -0.027 176.330 176.300 0.095 0.000 1.250 198 D CA -0.202 53.781 54.000 -0.028 0.000 0.817 198 D CB 0.112 40.905 40.800 -0.012 0.000 1.060 198 D HN 0.328 nan 8.370 nan 0.000 0.508 199 K N 0.623 121.140 120.400 0.196 0.000 2.581 199 K HA 0.285 4.605 4.320 -0.000 0.000 0.249 199 K C -1.752 174.959 176.600 0.186 0.000 0.966 199 K CA -0.554 55.839 56.287 0.178 0.000 0.811 199 K CB 2.015 34.608 32.500 0.155 0.000 1.223 199 K HN -0.141 nan 8.250 nan 0.000 0.438 200 D N 2.918 123.388 120.400 0.116 0.000 2.414 200 D HA 0.012 4.652 4.640 -0.000 0.000 0.242 200 D C -0.395 175.975 176.300 0.117 0.000 1.129 200 D CA 1.064 55.134 54.000 0.117 0.000 0.885 200 D CB 0.356 41.203 40.800 0.077 0.000 1.198 200 D HN 0.714 nan 8.370 nan 0.000 0.437 201 N N 2.014 120.797 118.700 0.140 0.000 2.641 201 N HA -0.279 4.461 4.740 -0.000 0.000 0.267 201 N C -0.519 175.046 175.510 0.093 0.000 1.087 201 N CA 0.379 53.500 53.050 0.119 0.000 0.731 201 N CB -0.716 37.822 38.487 0.085 0.000 0.886 201 N HN 0.452 nan 8.380 nan 0.000 0.547 202 A N 1.377 124.267 122.820 0.117 0.000 1.519 202 A HA 0.133 4.453 4.320 -0.000 0.000 0.210 202 A C -0.481 177.054 177.584 -0.081 0.000 1.889 202 A CA -0.123 51.896 52.037 -0.030 0.000 1.478 202 A CB 0.010 18.931 19.000 -0.131 0.000 1.432 202 A HN 0.326 nan 8.150 nan 0.000 0.340 203 Y N 3.067 123.408 120.300 0.068 0.000 2.539 203 Y HA 0.356 4.906 4.550 -0.000 0.000 0.352 203 Y C -2.299 173.777 175.900 0.294 0.000 1.004 203 Y CA -2.112 56.060 58.100 0.120 0.000 1.278 203 Y CB 0.391 38.731 38.460 -0.200 0.000 1.136 203 Y HN 0.234 nan 8.280 nan 0.000 0.528 204 P HA -0.012 nan 4.420 nan 0.000 0.280 204 P C 0.916 178.410 177.300 0.323 0.000 1.244 204 P CA -0.097 63.149 63.100 0.244 0.000 0.784 204 P CB 1.761 33.501 31.700 0.067 0.000 0.913 205 V N 1.795 121.810 119.914 0.169 0.000 2.568 205 V HA -0.241 3.879 4.120 -0.000 0.000 0.253 205 V C 1.552 177.629 176.094 -0.029 0.000 1.072 205 V CA 1.969 64.290 62.300 0.035 0.000 1.084 205 V CB -1.797 29.819 31.823 -0.344 0.000 0.676 205 V HN 0.601 nan 8.190 nan 0.000 0.469 206 E N -1.035 119.128 120.200 -0.062 0.000 2.485 206 E HA 0.059 4.409 4.350 -0.000 0.000 0.194 206 E C 1.328 177.831 176.600 -0.161 0.000 1.098 206 E CA 0.735 57.072 56.400 -0.106 0.000 0.878 206 E CB -0.319 29.365 29.700 -0.026 0.000 0.939 206 E HN 0.681 nan 8.360 nan 0.000 0.503 207 C N -0.992 118.162 119.300 -0.243 0.000 3.730 207 C HA 0.311 4.771 4.460 -0.000 0.000 0.397 207 C C -0.202 174.386 174.990 -0.671 0.000 1.468 207 C CA -0.702 57.948 59.018 -0.613 0.000 1.931 207 C CB -0.538 26.547 27.740 -1.092 0.000 2.773 207 C HN 0.490 nan 8.230 nan 0.000 0.692 208 W N 0.517 121.789 121.300 -0.046 0.000 2.882 208 W HA 0.676 5.336 4.660 -0.000 0.000 0.345 208 W C -0.522 175.961 176.519 -0.061 0.000 1.125 208 W CA -0.779 56.512 57.345 -0.090 0.000 1.167 208 W CB 0.968 30.313 29.460 -0.191 0.000 1.431 208 W HN -0.099 nan 8.180 nan 0.000 0.543 209 V N -1.139 118.869 119.914 0.157 0.000 3.114 209 V HA 0.695 4.815 4.120 -0.000 0.000 0.308 209 V C -2.733 173.276 176.094 -0.141 0.000 1.168 209 V CA -3.215 59.096 62.300 0.019 0.000 1.015 209 V CB 1.825 33.645 31.823 -0.005 0.000 1.050 209 V HN 0.364 nan 8.190 nan 0.000 0.433 210 P HA 0.139 nan 4.420 nan 0.000 0.268 210 P C -1.020 176.098 177.300 -0.304 0.000 1.205 210 P CA 0.433 63.270 63.100 -0.440 0.000 0.771 210 P CB 0.640 31.833 31.700 -0.844 0.000 0.858 211 D N 4.401 124.678 120.400 -0.205 0.000 2.339 211 D HA 0.105 4.745 4.640 -0.000 0.000 0.241 211 D C -1.235 175.054 176.300 -0.018 0.000 1.183 211 D CA -2.493 51.459 54.000 -0.081 0.000 0.859 211 D CB 0.736 41.499 40.800 -0.061 0.000 1.067 211 D HN 0.176 nan 8.370 nan 0.000 0.484 212 P HA -0.166 nan 4.420 nan 0.000 0.217 212 P C 1.318 178.662 177.300 0.072 0.000 1.151 212 P CA 0.859 64.036 63.100 0.128 0.000 0.828 212 P CB 0.062 31.844 31.700 0.137 0.000 0.788 213 S N 1.134 116.858 115.700 0.040 0.000 2.440 213 S HA -0.166 4.304 4.470 -0.000 0.000 0.240 213 S C 1.592 176.203 174.600 0.018 0.000 1.014 213 S CA 1.436 59.651 58.200 0.024 0.000 0.980 213 S CB -0.978 62.230 63.200 0.015 0.000 0.775 213 S HN 0.459 nan 8.310 nan 0.000 0.499 214 K N -0.824 119.586 120.400 0.017 0.000 2.553 214 K HA 0.295 4.615 4.320 -0.000 0.000 0.205 214 K C -0.332 176.272 176.600 0.006 0.000 1.168 214 K CA -0.483 55.807 56.287 0.005 0.000 1.043 214 K CB 0.015 32.507 32.500 -0.013 0.000 0.967 214 K HN 0.021 nan 8.250 nan 0.000 0.585 215 N N 2.422 121.147 118.700 0.041 0.000 3.124 215 N HA 0.042 4.782 4.740 -0.000 0.000 0.284 215 N C -0.314 175.214 175.510 0.029 0.000 1.209 215 N CA 0.245 53.320 53.050 0.042 0.000 1.149 215 N CB 1.229 39.781 38.487 0.109 0.000 1.434 215 N HN 0.274 nan 8.380 nan 0.000 0.529 216 E N 0.246 120.448 120.200 0.003 0.000 2.204 216 E HA -0.082 4.268 4.350 -0.000 0.000 0.194 216 E C 0.701 177.296 176.600 -0.007 0.000 0.989 216 E CA 0.912 57.310 56.400 -0.004 0.000 0.824 216 E CB 0.132 29.828 29.700 -0.006 0.000 0.756 216 E HN 0.278 nan 8.360 nan 0.000 0.477 217 N N -0.241 118.454 118.700 -0.008 0.000 2.401 217 N HA 0.056 4.796 4.740 -0.000 0.000 0.264 217 N C -1.471 174.045 175.510 0.010 0.000 1.238 217 N CA -0.034 53.015 53.050 -0.001 0.000 0.889 217 N CB 0.794 39.279 38.487 -0.004 0.000 1.196 217 N HN -0.001 nan 8.380 nan 0.000 0.511 218 T N -1.221 113.341 114.554 0.013 0.000 2.932 218 T HA 0.504 4.854 4.350 -0.000 0.000 0.318 218 T C -1.664 173.042 174.700 0.009 0.000 1.265 218 T CA -0.786 61.336 62.100 0.036 0.000 1.036 218 T CB 0.884 69.777 68.868 0.042 0.000 1.209 218 T HN -0.082 nan 8.240 nan 0.000 0.484 219 R N 2.557 123.046 120.500 -0.019 0.000 2.589 219 R HA 0.630 4.970 4.340 -0.000 0.000 0.293 219 R C -1.035 175.054 176.300 -0.351 0.000 0.963 219 R CA -0.628 55.316 56.100 -0.260 0.000 0.905 219 R CB 0.947 31.128 30.300 -0.198 0.000 1.144 219 R HN 0.838 nan 8.270 nan 0.000 0.459 220 Y N -0.633 119.170 120.300 -0.828 0.000 2.609 220 Y HA 0.831 5.381 4.550 -0.000 0.000 0.342 220 Y C -1.325 173.802 175.900 -1.287 0.000 1.058 220 Y CA -1.739 55.880 58.100 -0.802 0.000 1.055 220 Y CB 1.542 39.902 38.460 -0.168 0.000 1.292 220 Y HN 0.381 nan 8.280 nan 0.000 0.476 221 F N 0.048 119.793 119.950 -0.341 0.000 2.650 221 F HA 0.805 5.332 4.527 -0.000 0.000 0.310 221 F C 0.017 175.710 175.800 -0.178 0.000 1.112 221 F CA -0.887 56.946 58.000 -0.277 0.000 0.986 221 F CB 2.356 41.013 39.000 -0.571 0.000 1.285 221 F HN 0.959 nan 8.300 nan 0.000 0.440 222 G N 0.036 109.019 108.800 0.305 0.000 2.547 222 G HA2 0.592 4.552 3.960 -0.000 0.000 0.291 222 G HA3 0.592 4.552 3.960 -0.000 0.000 0.291 222 G C -1.886 173.188 174.900 0.290 0.000 1.471 222 G CA -0.601 44.647 45.100 0.248 0.000 0.798 222 G HN 0.912 nan 8.290 nan 0.000 0.504 223 T N -1.418 113.278 114.554 0.237 0.000 3.032 223 T HA 0.611 4.961 4.350 -0.000 0.000 0.312 223 T C -1.729 173.267 174.700 0.493 0.000 1.078 223 T CA -0.605 61.701 62.100 0.343 0.000 1.028 223 T CB 1.663 70.668 68.868 0.230 0.000 1.091 223 T HN 1.091 nan 8.240 nan 0.000 0.457 224 Y N 2.791 123.330 120.300 0.398 0.000 2.387 224 Y HA 0.660 5.210 4.550 -0.000 0.000 0.330 224 Y C -0.330 175.691 175.900 0.201 0.000 1.133 224 Y CA -0.516 57.784 58.100 0.333 0.000 1.152 224 Y CB 2.002 40.568 38.460 0.178 0.000 1.215 224 Y HN 0.825 nan 8.280 nan 0.000 0.466 225 T N 4.844 119.007 114.554 -0.651 0.000 3.160 225 T HA 0.362 4.712 4.350 -0.000 0.000 0.346 225 T C -0.138 174.088 174.700 -0.789 0.000 1.027 225 T CA -0.504 61.319 62.100 -0.463 0.000 1.287 225 T CB 0.185 68.963 68.868 -0.151 0.000 0.997 225 T HN 0.998 nan 8.240 nan 0.000 0.518 226 G N 0.719 108.889 108.800 -1.051 0.000 2.432 226 G HA2 0.637 4.597 3.960 -0.000 0.000 0.257 226 G HA3 0.637 4.597 3.960 -0.000 0.000 0.257 226 G C 0.099 174.930 174.900 -0.115 0.000 1.238 226 G CA -0.295 44.503 45.100 -0.503 0.000 0.838 226 G HN 0.945 nan 8.290 nan 0.000 0.547 227 G N 0.529 109.323 108.800 -0.010 0.000 2.443 227 G HA2 0.275 4.235 3.960 -0.000 0.000 0.303 227 G HA3 0.275 4.235 3.960 -0.000 0.000 0.303 227 G C 0.160 175.086 174.900 0.043 0.000 1.613 227 G CA -0.114 44.998 45.100 0.021 0.000 0.879 227 G HN 0.609 nan 8.290 nan 0.000 0.632 228 E N 0.237 120.460 120.200 0.039 0.000 2.204 228 E HA -0.098 4.252 4.350 -0.000 0.000 0.195 228 E C 0.908 177.521 176.600 0.022 0.000 0.990 228 E CA 1.477 57.895 56.400 0.030 0.000 0.821 228 E CB -0.100 29.613 29.700 0.022 0.000 0.750 228 E HN 0.633 nan 8.360 nan 0.000 0.477 229 N N -0.945 117.768 118.700 0.022 0.000 2.728 229 N HA 0.083 4.823 4.740 -0.000 0.000 0.221 229 N C -0.778 174.744 175.510 0.019 0.000 1.412 229 N CA -0.374 52.687 53.050 0.019 0.000 1.003 229 N CB 0.495 38.988 38.487 0.009 0.000 1.525 229 N HN -0.089 nan 8.380 nan 0.000 0.552 230 V N -1.023 118.904 119.914 0.022 0.000 2.614 230 V HA 0.576 4.696 4.120 -0.000 0.000 0.291 230 V C -2.290 173.822 176.094 0.031 0.000 1.049 230 V CA -1.518 60.794 62.300 0.019 0.000 1.038 230 V CB 0.838 32.664 31.823 0.006 0.000 0.980 230 V HN 0.230 nan 8.190 nan 0.000 0.481 231 P HA 0.371 nan 4.420 nan 0.000 0.287 231 P C -2.560 174.767 177.300 0.044 0.000 1.281 231 P CA -1.523 61.595 63.100 0.030 0.000 0.781 231 P CB 0.926 32.638 31.700 0.019 0.000 0.903 232 P HA 0.157 nan 4.420 nan 0.000 0.272 232 P C -0.768 176.558 177.300 0.044 0.000 1.223 232 P CA -0.123 63.031 63.100 0.090 0.000 0.784 232 P CB 0.840 32.610 31.700 0.116 0.000 0.923 233 V N 3.283 123.222 119.914 0.043 0.000 2.612 233 V HA 0.402 4.522 4.120 -0.000 0.000 0.301 233 V C -0.038 176.030 176.094 -0.043 0.000 1.059 233 V CA -0.464 61.823 62.300 -0.021 0.000 0.886 233 V CB 1.728 33.557 31.823 0.011 0.000 1.007 233 V HN 0.408 nan 8.190 nan 0.000 0.426 234 L N 4.293 125.432 121.223 -0.140 0.000 2.422 234 L HA 0.693 5.033 4.340 -0.000 0.000 0.264 234 L C -1.265 175.479 176.870 -0.209 0.000 0.984 234 L CA -0.767 54.006 54.840 -0.112 0.000 0.819 234 L CB 2.678 44.658 42.059 -0.132 0.000 1.330 234 L HN 0.664 nan 8.230 nan 0.000 0.410 235 H N 2.069 121.081 119.070 -0.097 0.000 2.524 235 H HA 0.632 5.188 4.556 -0.000 0.000 0.353 235 H C -1.016 174.247 175.328 -0.109 0.000 1.136 235 H CA -0.437 55.559 56.048 -0.086 0.000 1.193 235 H CB 2.576 32.294 29.762 -0.074 0.000 1.558 235 H HN 0.436 nan 8.280 nan 0.000 0.515 236 I N 1.976 122.553 120.570 0.012 0.000 2.436 236 I HA 0.510 4.680 4.170 -0.000 0.000 0.289 236 I C -1.077 175.010 176.117 -0.050 0.000 1.010 236 I CA 0.012 61.277 61.300 -0.058 0.000 1.098 236 I CB 1.020 38.969 38.000 -0.084 0.000 1.266 236 I HN 0.625 nan 8.210 nan 0.000 0.434 237 T N 5.237 119.742 114.554 -0.082 0.000 3.393 237 T HA 0.182 4.532 4.350 -0.000 0.000 0.359 237 T C -0.121 174.518 174.700 -0.102 0.000 1.380 237 T CA -0.720 61.333 62.100 -0.078 0.000 1.132 237 T CB 1.035 69.872 68.868 -0.051 0.000 1.284 237 T HN 0.697 nan 8.240 nan 0.000 0.477 238 N N 0.498 119.141 118.700 -0.094 0.000 2.322 238 N HA 0.005 4.745 4.740 -0.000 0.000 0.216 238 N C 0.882 176.360 175.510 -0.054 0.000 1.144 238 N CA -0.208 52.788 53.050 -0.090 0.000 0.830 238 N CB -0.014 38.419 38.487 -0.089 0.000 1.034 238 N HN 0.676 nan 8.380 nan 0.000 0.484 239 T N -4.322 110.201 114.554 -0.051 0.000 3.085 239 T HA 0.569 4.919 4.350 -0.000 0.000 0.264 239 T C 0.414 175.090 174.700 -0.039 0.000 1.019 239 T CA -0.441 61.637 62.100 -0.037 0.000 0.910 239 T CB 0.218 69.066 68.868 -0.033 0.000 1.059 239 T HN 0.307 nan 8.240 nan 0.000 0.542 240 A N 0.989 123.779 122.820 -0.049 0.000 2.343 240 A HA 0.738 5.058 4.320 -0.000 0.000 0.316 240 A C -0.188 177.366 177.584 -0.049 0.000 1.104 240 A CA -0.623 51.382 52.037 -0.053 0.000 0.768 240 A CB 1.419 20.376 19.000 -0.073 0.000 1.213 240 A HN 0.256 nan 8.150 nan 0.000 0.456 241 T N 1.379 115.909 114.554 -0.040 0.000 2.912 241 T HA 0.688 5.038 4.350 -0.000 0.000 0.288 241 T C -0.271 174.407 174.700 -0.035 0.000 1.030 241 T CA -0.256 61.826 62.100 -0.031 0.000 1.020 241 T CB 1.653 70.513 68.868 -0.014 0.000 1.056 241 T HN 0.580 nan 8.240 nan 0.000 0.480 242 T N 1.865 116.404 114.554 -0.025 0.000 2.824 242 T HA 0.519 4.869 4.350 -0.000 0.000 0.282 242 T C -0.230 174.493 174.700 0.039 0.000 0.993 242 T CA -0.502 61.588 62.100 -0.016 0.000 0.967 242 T CB 1.220 70.056 68.868 -0.054 0.000 0.960 242 T HN 0.336 nan 8.240 nan 0.000 0.441 243 V N 4.861 124.805 119.914 0.050 0.000 2.509 243 V HA 0.273 4.393 4.120 -0.000 0.000 0.284 243 V C 1.036 177.198 176.094 0.114 0.000 1.047 243 V CA -0.310 62.029 62.300 0.066 0.000 0.952 243 V CB 1.204 33.051 31.823 0.042 0.000 0.988 243 V HN 0.836 nan 8.190 nan 0.000 0.469 244 L N 4.188 125.475 121.223 0.106 0.000 2.554 244 L HA 0.249 4.589 4.340 -0.000 0.000 0.225 244 L C 0.715 177.628 176.870 0.072 0.000 1.104 244 L CA 0.138 55.051 54.840 0.121 0.000 0.866 244 L CB -0.025 42.109 42.059 0.126 0.000 1.047 244 L HN 0.459 nan 8.230 nan 0.000 0.468 245 L N 1.874 123.129 121.223 0.052 0.000 2.525 245 L HA -0.051 4.289 4.340 -0.000 0.000 0.278 245 L C 0.557 177.439 176.870 0.020 0.000 1.218 245 L CA -0.061 54.797 54.840 0.030 0.000 0.878 245 L CB 0.047 42.118 42.059 0.020 0.000 1.127 245 L HN 0.240 nan 8.230 nan 0.000 0.492 246 D N 1.952 122.358 120.400 0.010 0.000 2.478 246 D HA 0.021 4.661 4.640 -0.000 0.000 0.274 246 D C 0.677 176.975 176.300 -0.004 0.000 1.234 246 D CA -0.410 53.589 54.000 -0.002 0.000 1.069 246 D CB 0.520 41.315 40.800 -0.008 0.000 1.113 246 D HN 0.443 nan 8.370 nan 0.000 0.571 247 E N -1.151 119.044 120.200 -0.009 0.000 2.204 247 E HA -0.125 4.225 4.350 -0.000 0.000 0.195 247 E C 1.533 178.129 176.600 -0.006 0.000 0.990 247 E CA 1.117 57.513 56.400 -0.008 0.000 0.821 247 E CB -0.073 29.621 29.700 -0.010 0.000 0.750 247 E HN 0.354 nan 8.360 nan 0.000 0.477 248 Q N -0.748 119.049 119.800 -0.006 0.000 2.360 248 Q HA 0.184 4.524 4.340 -0.000 0.000 0.202 248 Q C 0.777 176.774 176.000 -0.004 0.000 0.915 248 Q CA 0.679 56.478 55.803 -0.006 0.000 0.943 248 Q CB 1.090 29.823 28.738 -0.008 0.000 1.064 248 Q HN 0.340 nan 8.270 nan 0.000 0.511 249 G N 1.378 110.177 108.800 -0.002 0.000 2.171 249 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.238 249 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.238 249 G C 0.073 174.975 174.900 0.004 0.000 1.039 249 G CA 0.375 45.475 45.100 0.000 0.000 0.759 249 G HN 0.378 nan 8.290 nan 0.000 0.501 250 V N -1.588 118.330 119.914 0.006 0.000 2.715 250 V HA 1.032 5.152 4.120 -0.000 0.000 0.310 250 V C 0.694 176.800 176.094 0.021 0.000 1.054 250 V CA 0.273 62.580 62.300 0.012 0.000 0.928 250 V CB 1.979 33.806 31.823 0.006 0.000 1.007 250 V HN 1.225 nan 8.190 nan 0.000 0.437 251 G N 3.039 111.860 108.800 0.035 0.000 2.671 251 G HA2 0.704 4.664 3.960 -0.000 0.000 0.275 251 G HA3 0.704 4.664 3.960 -0.000 0.000 0.275 251 G C -2.964 171.967 174.900 0.051 0.000 1.368 251 G CA -1.889 43.239 45.100 0.048 0.000 1.044 251 G HN 0.699 nan 8.290 nan 0.000 0.543 252 P HA 0.191 nan 4.420 nan 0.000 0.269 252 P C -0.572 176.776 177.300 0.080 0.000 1.209 252 P CA 0.187 63.327 63.100 0.066 0.000 0.776 252 P CB 0.636 32.387 31.700 0.084 0.000 0.876 253 L N 2.970 124.237 121.223 0.073 0.000 2.305 253 L HA 0.299 4.639 4.340 -0.000 0.000 0.284 253 L C -0.138 176.799 176.870 0.112 0.000 1.013 253 L CA -0.754 54.138 54.840 0.087 0.000 0.819 253 L CB 1.343 43.432 42.059 0.050 0.000 1.227 253 L HN 0.370 nan 8.230 nan 0.000 0.417 254 C N 3.796 123.190 119.300 0.157 0.000 2.645 254 C HA 0.034 4.494 4.460 -0.000 0.000 0.451 254 C C 1.866 176.951 174.990 0.160 0.000 1.018 254 C CA -0.478 58.645 59.018 0.177 0.000 1.180 254 C CB -1.254 26.603 27.740 0.195 0.000 1.563 254 C HN 0.874 nan 8.230 nan 0.000 0.551 255 K N 2.326 122.803 120.400 0.129 0.000 1.990 255 K HA -0.178 4.142 4.320 -0.000 0.000 0.225 255 K C 1.188 177.856 176.600 0.113 0.000 1.053 255 K CA 1.934 58.280 56.287 0.100 0.000 0.982 255 K CB -0.095 32.457 32.500 0.087 0.000 0.734 255 K HN 0.716 nan 8.250 nan 0.000 0.448 256 A N 1.496 124.399 122.820 0.137 0.000 2.363 256 A HA 0.080 4.400 4.320 -0.000 0.000 0.270 256 A C -0.763 176.896 177.584 0.126 0.000 1.121 256 A CA -0.414 51.697 52.037 0.124 0.000 0.800 256 A CB 0.346 19.432 19.000 0.143 0.000 1.052 256 A HN 0.312 nan 8.150 nan 0.000 0.493 257 D N 2.254 122.719 120.400 0.108 0.000 2.750 257 D HA 0.128 4.768 4.640 -0.000 0.000 0.225 257 D C -0.300 176.025 176.300 0.042 0.000 1.067 257 D CA 1.126 55.203 54.000 0.128 0.000 1.223 257 D CB -0.483 40.408 40.800 0.151 0.000 1.143 257 D HN 0.331 nan 8.370 nan 0.000 0.460 258 S N 0.415 116.124 115.700 0.016 0.000 2.541 258 S HA 0.491 4.961 4.470 -0.000 0.000 0.271 258 S C -0.868 173.643 174.600 -0.148 0.000 1.133 258 S CA -0.868 57.233 58.200 -0.164 0.000 0.876 258 S CB 2.424 65.433 63.200 -0.319 0.000 1.105 258 S HN 0.224 nan 8.310 nan 0.000 0.470 259 L N 2.570 123.622 121.223 -0.285 0.000 2.322 259 L HA 0.715 5.055 4.340 -0.000 0.000 0.281 259 L C -2.017 174.687 176.870 -0.277 0.000 1.014 259 L CA -0.241 54.509 54.840 -0.149 0.000 0.815 259 L CB 0.614 42.568 42.059 -0.175 0.000 1.247 259 L HN 0.678 nan 8.230 nan 0.000 0.421 260 Y N 3.754 124.015 120.300 -0.066 0.000 2.429 260 Y HA 0.754 5.304 4.550 -0.000 0.000 0.342 260 Y C -0.344 175.508 175.900 -0.081 0.000 1.004 260 Y CA -0.792 57.264 58.100 -0.072 0.000 1.075 260 Y CB 2.233 40.667 38.460 -0.043 0.000 1.214 260 Y HN 0.350 nan 8.280 nan 0.000 0.455 261 V N 2.608 122.535 119.914 0.021 0.000 2.760 261 V HA 0.701 4.821 4.120 -0.000 0.000 0.309 261 V C -1.138 174.960 176.094 0.007 0.000 1.077 261 V CA -0.740 61.495 62.300 -0.108 0.000 0.910 261 V CB 2.234 33.769 31.823 -0.480 0.000 1.008 261 V HN 0.857 nan 8.190 nan 0.000 0.424 262 S N 2.719 118.521 115.700 0.171 0.000 2.546 262 S HA 1.001 5.471 4.470 -0.000 0.000 0.274 262 S C -0.588 174.336 174.600 0.540 0.000 1.121 262 S CA -0.383 58.017 58.200 0.334 0.000 0.887 262 S CB 2.228 65.658 63.200 0.382 0.000 1.094 262 S HN 1.477 nan 8.310 nan 0.000 0.474 263 A N 0.795 123.967 122.820 0.587 0.000 2.599 263 A HA 0.903 5.223 4.320 -0.000 0.000 0.290 263 A C -1.784 176.119 177.584 0.532 0.000 1.101 263 A CA -0.858 51.557 52.037 0.630 0.000 0.674 263 A CB 1.275 20.610 19.000 0.558 0.000 1.277 263 A HN 1.208 nan 8.150 nan 0.000 0.419 264 V N 0.945 121.126 119.914 0.444 0.000 2.852 264 V HA 0.503 4.623 4.120 -0.000 0.000 0.300 264 V C -1.696 174.480 176.094 0.138 0.000 1.205 264 V CA -0.618 61.801 62.300 0.200 0.000 0.940 264 V CB 2.302 34.151 31.823 0.043 0.000 1.047 264 V HN 0.885 nan 8.190 nan 0.000 0.429 265 D N 4.235 124.707 120.400 0.120 0.000 2.735 265 D HA 0.300 4.940 4.640 -0.000 0.000 0.291 265 D C -0.554 175.776 176.300 0.051 0.000 1.205 265 D CA -0.200 53.899 54.000 0.166 0.000 0.777 265 D CB 1.570 42.543 40.800 0.288 0.000 1.234 265 D HN 0.316 nan 8.370 nan 0.000 0.520 266 I N 1.351 121.854 120.570 -0.111 0.000 2.483 266 I HA -0.029 4.141 4.170 -0.000 0.000 0.291 266 I C 1.653 177.689 176.117 -0.136 0.000 1.112 266 I CA 0.007 61.248 61.300 -0.098 0.000 1.350 266 I CB 0.454 38.312 38.000 -0.237 0.000 1.419 266 I HN 0.303 nan 8.210 nan 0.000 0.523 267 C N 4.422 123.792 119.300 0.115 0.000 2.456 267 C HA 0.430 4.890 4.460 -0.000 0.000 0.279 267 C C 1.418 176.527 174.990 0.198 0.000 1.427 267 C CA 0.565 59.730 59.018 0.244 0.000 1.778 267 C CB -1.882 26.027 27.740 0.281 0.000 1.842 267 C HN 1.050 nan 8.230 nan 0.000 0.531 268 G N -0.621 108.324 108.800 0.241 0.000 2.334 268 G HA2 0.220 4.180 3.960 -0.000 0.000 0.249 268 G HA3 0.220 4.180 3.960 -0.000 0.000 0.249 268 G C -1.787 173.340 174.900 0.377 0.000 1.327 268 G CA -0.786 44.493 45.100 0.298 0.000 0.979 268 G HN 0.090 nan 8.290 nan 0.000 0.471 269 L N 0.486 121.837 121.223 0.214 0.000 2.333 269 L HA 0.619 4.959 4.340 -0.000 0.000 0.280 269 L C -0.837 176.106 176.870 0.122 0.000 1.004 269 L CA -0.726 54.178 54.840 0.107 0.000 0.820 269 L CB 1.913 43.932 42.059 -0.066 0.000 1.247 269 L HN 0.526 nan 8.230 nan 0.000 0.416 270 F N 2.403 122.351 119.950 -0.004 0.000 2.420 270 F HA 0.328 4.855 4.527 -0.000 0.000 0.352 270 F C 0.222 175.998 175.800 -0.041 0.000 1.108 270 F CA -0.089 57.906 58.000 -0.009 0.000 1.162 270 F CB 1.201 40.203 39.000 0.004 0.000 1.118 270 F HN 0.283 nan 8.300 nan 0.000 0.510 271 T N 6.913 121.369 114.554 -0.163 0.000 2.801 271 T HA 0.235 4.585 4.350 -0.000 0.000 0.306 271 T C 0.025 174.659 174.700 -0.110 0.000 1.020 271 T CA -0.709 61.346 62.100 -0.075 0.000 0.948 271 T CB -0.025 68.775 68.868 -0.114 0.000 0.962 271 T HN 0.529 nan 8.240 nan 0.000 0.465 272 N N 1.711 120.523 118.700 0.188 0.000 2.326 272 N HA 0.031 4.771 4.740 -0.000 0.000 0.239 272 N C 1.600 177.150 175.510 0.066 0.000 1.301 272 N CA 0.054 53.255 53.050 0.251 0.000 0.909 272 N CB 0.728 39.347 38.487 0.220 0.000 1.156 272 N HN 0.507 nan 8.380 nan 0.000 0.462 273 T N -0.103 114.492 114.554 0.069 0.000 2.699 273 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 273 T C 1.930 176.639 174.700 0.014 0.000 1.036 273 T CA 1.664 63.776 62.100 0.020 0.000 1.147 273 T CB -0.377 68.508 68.868 0.029 0.000 0.862 273 T HN 0.468 nan 8.240 nan 0.000 0.446 274 S N 0.960 116.677 115.700 0.028 0.000 2.380 274 S HA 0.042 4.512 4.470 -0.000 0.000 0.229 274 S C 2.182 176.786 174.600 0.006 0.000 1.043 274 S CA 1.436 59.646 58.200 0.017 0.000 1.038 274 S CB -0.773 62.439 63.200 0.021 0.000 0.872 274 S HN 0.938 nan 8.310 nan 0.000 0.456 275 G N 0.373 109.178 108.800 0.007 0.000 2.255 275 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.196 275 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.196 275 G C 0.211 175.105 174.900 -0.010 0.000 0.998 275 G CA -0.081 45.014 45.100 -0.008 0.000 0.656 275 G HN 0.730 nan 8.290 nan 0.000 0.490 276 T N 0.248 114.805 114.554 0.004 0.000 2.926 276 T HA 0.591 4.941 4.350 -0.000 0.000 0.307 276 T C 0.023 174.727 174.700 0.006 0.000 1.059 276 T CA 0.143 62.239 62.100 -0.006 0.000 1.122 276 T CB 2.033 70.901 68.868 0.001 0.000 0.972 276 T HN 0.470 nan 8.240 nan 0.000 0.545 277 Q N 1.136 120.912 119.800 -0.041 0.000 2.351 277 Q HA 0.541 4.881 4.340 -0.000 0.000 0.273 277 Q C -0.769 175.167 176.000 -0.107 0.000 1.077 277 Q CA -1.042 54.730 55.803 -0.051 0.000 0.843 277 Q CB 2.179 30.839 28.738 -0.130 0.000 1.367 277 Q HN 0.831 nan 8.270 nan 0.000 0.449 278 Q N 0.039 119.791 119.800 -0.081 0.000 2.352 278 Q HA 0.320 4.660 4.340 -0.000 0.000 0.270 278 Q C -1.529 174.463 176.000 -0.013 0.000 1.006 278 Q CA -0.806 54.923 55.803 -0.123 0.000 0.880 278 Q CB 0.951 29.664 28.738 -0.043 0.000 1.392 278 Q HN 0.521 nan 8.270 nan 0.000 0.401 279 W N 2.037 123.379 121.300 0.069 0.000 2.293 279 W HA 0.162 4.822 4.660 0.000 0.000 0.342 279 W C 0.500 177.064 176.519 0.074 0.000 1.274 279 W CA 0.124 57.514 57.345 0.075 0.000 1.290 279 W CB 0.474 29.972 29.460 0.064 0.000 1.176 279 W HN 0.530 nan 8.180 nan 0.000 0.570 280 K N 1.956 122.588 120.400 0.387 0.000 2.316 280 K HA 0.727 5.047 4.320 -0.000 0.000 0.251 280 K C -0.117 176.609 176.600 0.210 0.000 0.934 280 K CA -0.633 55.802 56.287 0.246 0.000 0.802 280 K CB 1.449 34.081 32.500 0.220 0.000 1.171 280 K HN 0.597 nan 8.250 nan 0.000 0.426 281 G N 2.650 111.547 108.800 0.161 0.000 2.714 281 G HA2 0.712 4.672 3.960 -0.000 0.000 0.292 281 G HA3 0.712 4.672 3.960 -0.000 0.000 0.292 281 G C -1.521 173.458 174.900 0.132 0.000 1.308 281 G CA -0.793 44.394 45.100 0.144 0.000 0.964 281 G HN 0.500 nan 8.290 nan 0.000 0.484 282 L N 0.559 121.862 121.223 0.134 0.000 2.415 282 L HA 0.534 4.874 4.340 -0.000 0.000 0.256 282 L C -2.259 174.677 176.870 0.111 0.000 1.010 282 L CA -1.986 52.915 54.840 0.102 0.000 0.826 282 L CB 3.356 45.463 42.059 0.079 0.000 1.405 282 L HN 0.370 nan 8.230 nan 0.000 0.410 283 P HA 0.279 nan 4.420 nan 0.000 0.278 283 P C -1.564 175.810 177.300 0.123 0.000 1.266 283 P CA -0.627 62.559 63.100 0.143 0.000 0.807 283 P CB 1.591 33.368 31.700 0.128 0.000 1.094 284 R N 0.864 121.483 120.500 0.199 0.000 2.740 284 R HA 0.420 4.760 4.340 -0.000 0.000 0.282 284 R C -1.433 175.012 176.300 0.242 0.000 0.969 284 R CA -0.779 55.385 56.100 0.107 0.000 0.918 284 R CB 1.173 31.470 30.300 -0.004 0.000 1.175 284 R HN 0.512 nan 8.270 nan 0.000 0.464 285 Y N 3.736 123.975 120.300 -0.101 0.000 2.420 285 Y HA 0.593 5.143 4.550 -0.000 0.000 0.334 285 Y C -1.746 174.041 175.900 -0.187 0.000 1.094 285 Y CA -0.736 57.387 58.100 0.038 0.000 1.126 285 Y CB 1.057 39.494 38.460 -0.039 0.000 1.217 285 Y HN 0.484 nan 8.280 nan 0.000 0.462 286 F N 3.093 122.670 119.950 -0.621 0.000 2.599 286 F HA 0.496 5.023 4.527 -0.000 0.000 0.311 286 F C -0.910 174.388 175.800 -0.838 0.000 1.076 286 F CA -1.341 56.332 58.000 -0.545 0.000 0.937 286 F CB 2.208 41.030 39.000 -0.298 0.000 1.282 286 F HN 0.405 nan 8.300 nan 0.000 0.460 287 K N 2.736 123.002 120.400 -0.224 0.000 2.656 287 K HA 0.692 5.012 4.320 -0.000 0.000 0.241 287 K C -1.998 174.595 176.600 -0.013 0.000 0.967 287 K CA -0.301 55.898 56.287 -0.146 0.000 0.946 287 K CB 0.737 33.241 32.500 0.007 0.000 1.164 287 K HN 0.568 nan 8.250 nan 0.000 0.459 288 I N 2.616 123.174 120.570 -0.020 0.000 2.437 288 I HA 0.272 4.442 4.170 -0.000 0.000 0.298 288 I C -0.164 175.961 176.117 0.013 0.000 0.984 288 I CA -0.334 60.973 61.300 0.011 0.000 1.214 288 I CB 2.180 40.176 38.000 -0.007 0.000 1.365 288 I HN 0.485 nan 8.210 nan 0.000 0.469 289 T N 6.760 121.337 114.554 0.039 0.000 2.756 289 T HA 0.662 5.012 4.350 -0.000 0.000 0.290 289 T C -0.223 174.522 174.700 0.074 0.000 0.985 289 T CA -0.527 61.611 62.100 0.063 0.000 0.955 289 T CB 0.292 69.178 68.868 0.029 0.000 0.930 289 T HN 0.234 nan 8.240 nan 0.000 0.451 290 L N 3.863 125.157 121.223 0.118 0.000 2.334 290 L HA 0.781 5.121 4.340 -0.000 0.000 0.273 290 L C 0.438 177.545 176.870 0.395 0.000 1.013 290 L CA -1.146 53.809 54.840 0.192 0.000 0.816 290 L CB 1.674 43.743 42.059 0.018 0.000 1.278 290 L HN 0.643 nan 8.230 nan 0.000 0.431 291 R N 0.551 121.306 120.500 0.425 0.000 2.869 291 R HA 0.598 4.938 4.340 -0.000 0.000 0.263 291 R C -1.418 175.020 176.300 0.230 0.000 1.066 291 R CA -1.167 55.153 56.100 0.367 0.000 0.960 291 R CB 1.566 31.966 30.300 0.166 0.000 1.221 291 R HN 0.340 nan 8.270 nan 0.000 0.474 292 K N 1.200 121.596 120.400 -0.007 0.000 2.262 292 K HA 0.260 4.580 4.320 -0.000 0.000 0.282 292 K C -0.591 175.948 176.600 -0.101 0.000 1.066 292 K CA -0.766 55.386 56.287 -0.225 0.000 0.901 292 K CB 1.237 33.531 32.500 -0.344 0.000 1.089 292 K HN 0.291 nan 8.250 nan 0.000 0.476 293 R N 1.787 122.235 120.500 -0.085 0.000 2.387 293 R HA 0.192 4.532 4.340 -0.000 0.000 0.314 293 R C -0.768 175.493 176.300 -0.066 0.000 0.958 293 R CA -0.374 55.698 56.100 -0.045 0.000 0.846 293 R CB 1.514 31.811 30.300 -0.005 0.000 1.147 293 R HN 0.483 nan 8.270 nan 0.000 0.447 294 S N 3.422 119.088 115.700 -0.056 0.000 2.523 294 S HA 0.554 5.024 4.470 -0.000 0.000 0.275 294 S C -0.395 174.174 174.600 -0.051 0.000 1.281 294 S CA -0.213 57.952 58.200 -0.059 0.000 1.050 294 S CB 0.022 63.192 63.200 -0.050 0.000 0.937 294 S HN 0.473 nan 8.310 nan 0.000 0.492 295 V N 2.769 122.647 119.914 -0.059 0.000 3.130 295 V HA 0.655 4.775 4.120 -0.000 0.000 0.310 295 V C -0.543 175.509 176.094 -0.071 0.000 1.158 295 V CA -1.324 60.938 62.300 -0.062 0.000 1.029 295 V CB 1.620 33.401 31.823 -0.069 0.000 1.057 295 V HN 0.816 nan 8.190 nan 0.000 0.436 296 K N 2.512 122.865 120.400 -0.077 0.000 2.368 296 K HA 0.180 4.500 4.320 -0.000 0.000 0.282 296 K C 0.235 176.766 176.600 -0.116 0.000 1.035 296 K CA -0.259 55.979 56.287 -0.082 0.000 0.973 296 K CB 0.360 32.811 32.500 -0.081 0.000 0.957 296 K HN 0.903 nan 8.250 nan 0.000 0.474 297 N N 5.601 124.238 118.700 -0.104 0.000 2.411 297 N HA -0.030 4.710 4.740 -0.000 0.000 0.265 297 N C -1.657 173.722 175.510 -0.218 0.000 1.266 297 N CA -1.495 51.477 53.050 -0.129 0.000 0.889 297 N CB 1.008 39.449 38.487 -0.077 0.000 1.069 297 N HN 0.455 nan 8.380 nan 0.000 0.476 298 P HA -0.019 nan 4.420 nan 0.000 0.221 298 P C -0.684 176.079 177.300 -0.895 0.000 1.155 298 P CA 0.999 63.661 63.100 -0.730 0.000 0.812 298 P CB 0.265 31.319 31.700 -1.076 0.000 0.801 299 Y N 0.488 120.646 120.300 -0.237 0.000 2.646 299 Y HA 0.481 5.031 4.550 -0.000 0.000 0.334 299 Y C -2.305 173.522 175.900 -0.121 0.000 1.004 299 Y CA -3.688 54.208 58.100 -0.340 0.000 1.301 299 Y CB 0.363 38.596 38.460 -0.379 0.000 1.093 299 Y HN 0.006 nan 8.280 nan 0.000 0.530 300 P HA 0.225 nan 4.420 nan 0.000 0.279 300 P C 0.880 178.286 177.300 0.177 0.000 1.282 300 P CA -0.526 62.650 63.100 0.126 0.000 0.788 300 P CB 1.181 32.954 31.700 0.122 0.000 1.139 301 I N -1.584 119.059 120.570 0.122 0.000 2.264 301 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 301 I C 1.915 178.105 176.117 0.121 0.000 1.111 301 I CA 1.574 62.938 61.300 0.106 0.000 1.382 301 I CB -2.042 35.998 38.000 0.066 0.000 1.060 301 I HN 0.130 nan 8.210 nan 0.000 0.418 302 S N 0.951 116.730 115.700 0.132 0.000 2.359 302 S HA -0.209 4.261 4.470 -0.000 0.000 0.223 302 S C 1.969 176.632 174.600 0.105 0.000 1.039 302 S CA 1.706 59.968 58.200 0.103 0.000 1.042 302 S CB -0.927 62.340 63.200 0.112 0.000 0.915 302 S HN 0.414 nan 8.310 nan 0.000 0.439 303 F N 1.690 121.665 119.950 0.042 0.000 2.161 303 F HA -0.126 4.401 4.527 -0.000 0.000 0.300 303 F C 2.096 177.902 175.800 0.011 0.000 1.089 303 F CA 0.963 58.983 58.000 0.035 0.000 1.282 303 F CB -0.487 38.557 39.000 0.072 0.000 1.010 303 F HN 0.149 nan 8.300 nan 0.000 0.485 304 L N -0.023 121.321 121.223 0.202 0.000 1.971 304 L HA -0.222 4.118 4.340 -0.000 0.000 0.215 304 L C 2.221 179.118 176.870 0.046 0.000 1.072 304 L CA 1.875 56.780 54.840 0.110 0.000 0.758 304 L CB -1.365 40.745 42.059 0.085 0.000 0.889 304 L HN 0.200 nan 8.230 nan 0.000 0.433 305 L N -0.454 120.784 121.223 0.026 0.000 2.012 305 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 305 L C 2.515 179.363 176.870 -0.037 0.000 1.073 305 L CA 2.223 57.060 54.840 -0.004 0.000 0.748 305 L CB -1.135 40.920 42.059 -0.006 0.000 0.891 305 L HN 0.429 nan 8.230 nan 0.000 0.431 306 S N -0.459 115.193 115.700 -0.080 0.000 2.374 306 S HA -0.240 4.230 4.470 -0.000 0.000 0.227 306 S C 1.660 176.192 174.600 -0.113 0.000 1.037 306 S CA 1.506 59.620 58.200 -0.144 0.000 1.024 306 S CB -0.547 62.471 63.200 -0.304 0.000 0.861 306 S HN 0.622 nan 8.310 nan 0.000 0.456 307 D N 1.347 121.702 120.400 -0.076 0.000 2.077 307 D HA -0.018 4.622 4.640 -0.000 0.000 0.196 307 D C 1.967 178.255 176.300 -0.020 0.000 0.986 307 D CA 0.856 54.837 54.000 -0.032 0.000 0.829 307 D CB -0.383 40.432 40.800 0.025 0.000 0.983 307 D HN 0.225 nan 8.370 nan 0.000 0.453 308 L N 0.484 121.701 121.223 -0.009 0.000 1.997 308 L HA -0.246 4.094 4.340 -0.000 0.000 0.216 308 L C 2.684 179.545 176.870 -0.014 0.000 1.074 308 L CA 1.209 56.045 54.840 -0.007 0.000 0.763 308 L CB -0.706 41.352 42.059 -0.002 0.000 0.890 308 L HN 0.193 nan 8.230 nan 0.000 0.434 309 I N -0.240 120.316 120.570 -0.023 0.000 2.264 309 I HA -0.344 3.826 4.170 -0.000 0.000 0.248 309 I C 2.460 178.561 176.117 -0.027 0.000 1.111 309 I CA 1.744 63.029 61.300 -0.025 0.000 1.382 309 I CB -0.577 37.404 38.000 -0.032 0.000 1.060 309 I HN 0.486 nan 8.210 nan 0.000 0.418 310 N N 1.205 119.884 118.700 -0.034 0.000 2.142 310 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 310 N C 2.100 177.598 175.510 -0.021 0.000 1.023 310 N CA 0.908 53.939 53.050 -0.032 0.000 0.852 310 N CB 0.115 38.576 38.487 -0.043 0.000 0.998 310 N HN 0.316 nan 8.380 nan 0.000 0.424 311 R N 0.336 120.826 120.500 -0.016 0.000 2.075 311 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 311 R C 2.330 178.625 176.300 -0.009 0.000 1.126 311 R CA 1.039 57.133 56.100 -0.010 0.000 0.963 311 R CB -0.248 30.048 30.300 -0.006 0.000 0.858 311 R HN 0.115 nan 8.270 nan 0.000 0.435 312 R N 0.915 121.409 120.500 -0.010 0.000 2.115 312 R HA -0.017 4.323 4.340 -0.000 0.000 0.230 312 R C 0.114 176.409 176.300 -0.009 0.000 1.111 312 R CA 1.095 57.190 56.100 -0.008 0.000 0.976 312 R CB -0.287 30.008 30.300 -0.008 0.000 0.870 312 R HN 0.029 nan 8.270 nan 0.000 0.445 313 T N 1.025 115.572 114.554 -0.012 0.000 2.907 313 T HA 0.072 4.421 4.350 -0.000 0.000 0.298 313 T C -0.259 174.436 174.700 -0.009 0.000 1.017 313 T CA -0.328 61.765 62.100 -0.011 0.000 1.118 313 T CB 1.275 70.134 68.868 -0.015 0.000 0.948 313 T HN 0.181 nan 8.240 nan 0.000 0.531 314 Q N 1.876 121.672 119.800 -0.008 0.000 2.337 314 Q HA 0.216 4.556 4.340 -0.000 0.000 0.270 314 Q C 0.264 176.261 176.000 -0.006 0.000 1.002 314 Q CA -0.484 55.316 55.803 -0.006 0.000 0.888 314 Q CB 0.518 29.253 28.738 -0.005 0.000 1.222 314 Q HN 0.586 nan 8.270 nan 0.000 0.400 315 R N 1.753 122.250 120.500 -0.005 0.000 2.490 315 R HA 0.481 4.821 4.340 -0.000 0.000 0.278 315 R C -1.203 175.095 176.300 -0.004 0.000 1.069 315 R CA -0.491 55.606 56.100 -0.005 0.000 1.080 315 R CB 0.813 31.111 30.300 -0.004 0.000 1.030 315 R HN 0.349 nan 8.270 nan 0.000 0.491 316 V N -0.248 119.664 119.914 -0.004 0.000 2.448 316 V HA 0.430 4.550 4.120 -0.000 0.000 0.295 316 V C -0.930 175.164 176.094 -0.002 0.000 1.025 316 V CA -1.021 61.278 62.300 -0.003 0.000 0.859 316 V CB 1.622 33.443 31.823 -0.003 0.000 0.988 316 V HN 0.898 nan 8.190 nan 0.000 0.431 317 D N 3.814 124.213 120.400 -0.001 0.000 2.411 317 D HA 0.672 5.312 4.640 -0.000 0.000 0.225 317 D C 0.331 176.631 176.300 0.000 0.000 1.156 317 D CA 0.693 54.693 54.000 0.000 0.000 0.874 317 D CB 0.751 41.552 40.800 0.001 0.000 1.034 317 D HN 1.094 nan 8.370 nan 0.000 0.502 318 G N 2.329 111.129 108.800 0.000 0.000 2.766 318 G HA2 0.312 4.272 3.960 -0.000 0.000 0.288 318 G HA3 0.312 4.272 3.960 -0.000 0.000 0.288 318 G C -0.853 174.048 174.900 0.001 0.000 1.408 318 G CA -0.835 44.265 45.100 0.000 0.000 0.852 318 G HN 0.447 nan 8.290 nan 0.000 0.487 319 Q N 0.180 119.981 119.800 0.001 0.000 2.326 319 Q HA 0.093 4.433 4.340 -0.000 0.000 0.314 319 Q C -2.087 173.913 176.000 0.001 0.000 1.091 319 Q CA -0.572 55.231 55.803 0.001 0.000 0.974 319 Q CB 0.215 28.954 28.738 0.001 0.000 1.220 319 Q HN 0.149 nan 8.270 nan 0.000 0.398 320 P HA -0.062 nan 4.420 nan 0.000 0.258 320 P C -0.397 176.904 177.300 0.002 0.000 1.214 320 P CA 0.489 63.590 63.100 0.001 0.000 0.872 320 P CB 0.342 32.043 31.700 0.001 0.000 0.890 321 M N 2.878 122.479 119.600 0.002 0.000 2.356 321 M HA 0.316 4.796 4.480 -0.000 0.000 0.262 321 M C 0.309 176.611 176.300 0.003 0.000 1.097 321 M CA -0.271 55.031 55.300 0.003 0.000 0.991 321 M CB -0.269 32.333 32.600 0.003 0.000 1.450 321 M HN 0.289 nan 8.290 nan 0.000 0.495 322 I N -0.851 119.720 120.570 0.003 0.000 2.802 322 I HA 0.665 4.835 4.170 -0.000 0.000 0.298 322 I C 0.537 176.655 176.117 0.002 0.000 1.176 322 I CA 0.006 61.307 61.300 0.003 0.000 1.025 322 I CB 1.815 39.817 38.000 0.004 0.000 1.243 322 I HN 0.471 nan 8.210 nan 0.000 0.424 323 G N 5.258 114.059 108.800 0.001 0.000 2.553 323 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.242 323 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.242 323 G C 0.335 175.233 174.900 -0.003 0.000 1.277 323 G CA 0.338 45.438 45.100 -0.001 0.000 0.910 323 G HN 0.655 nan 8.290 nan 0.000 0.576 324 M N 0.609 120.206 119.600 -0.005 0.000 2.337 324 M HA 0.073 4.553 4.480 -0.000 0.000 0.261 324 M C 2.090 178.386 176.300 -0.006 0.000 1.067 324 M CA 2.720 58.016 55.300 -0.007 0.000 1.074 324 M CB -0.153 32.441 32.600 -0.009 0.000 1.395 324 M HN 0.536 nan 8.290 nan 0.000 0.431 325 S N -1.995 113.703 115.700 -0.004 0.000 2.819 325 S HA 0.188 4.658 4.470 -0.000 0.000 0.249 325 S C 0.366 174.966 174.600 -0.001 0.000 1.030 325 S CA -0.316 57.882 58.200 -0.003 0.000 1.052 325 S CB 0.095 63.294 63.200 -0.002 0.000 1.017 325 S HN 0.450 nan 8.310 nan 0.000 0.576 326 S N 2.092 117.792 115.700 -0.001 0.000 2.931 326 S HA -0.099 4.371 4.470 -0.000 0.000 0.342 326 S C 0.832 175.433 174.600 0.002 0.000 1.220 326 S CA 0.226 58.427 58.200 0.001 0.000 1.045 326 S CB 0.257 63.458 63.200 0.002 0.000 0.758 326 S HN 0.513 nan 8.310 nan 0.000 0.508 327 Q N 3.073 122.875 119.800 0.002 0.000 2.247 327 Q HA 0.180 4.520 4.340 -0.000 0.000 0.205 327 Q C -0.424 175.579 176.000 0.005 0.000 0.896 327 Q CA -0.134 55.671 55.803 0.003 0.000 0.950 327 Q CB 0.467 29.206 28.738 0.002 0.000 1.054 327 Q HN 0.546 nan 8.270 nan 0.000 0.482 328 V N 2.081 121.999 119.914 0.006 0.000 2.353 328 V HA 0.009 4.129 4.120 -0.000 0.000 0.264 328 V C 1.053 177.152 176.094 0.008 0.000 1.049 328 V CA 0.154 62.459 62.300 0.008 0.000 0.896 328 V CB 0.983 32.812 31.823 0.009 0.000 1.025 328 V HN 0.337 nan 8.190 nan 0.000 0.475 329 E N 3.529 123.734 120.200 0.010 0.000 2.107 329 E HA -0.020 4.330 4.350 -0.000 0.000 0.191 329 E C 0.645 177.253 176.600 0.013 0.000 0.982 329 E CA 0.664 57.070 56.400 0.010 0.000 0.809 329 E CB 0.776 30.483 29.700 0.011 0.000 0.756 329 E HN 0.801 nan 8.360 nan 0.000 0.459 330 E N -0.688 119.522 120.200 0.017 0.000 2.396 330 E HA 0.298 4.648 4.350 -0.000 0.000 0.280 330 E C -2.007 174.608 176.600 0.025 0.000 1.065 330 E CA -0.377 56.035 56.400 0.020 0.000 0.831 330 E CB 2.164 31.878 29.700 0.023 0.000 1.272 330 E HN -0.164 nan 8.360 nan 0.000 0.443 331 V N 2.750 122.678 119.914 0.023 0.000 2.668 331 V HA 0.570 4.690 4.120 -0.000 0.000 0.304 331 V C -0.607 175.497 176.094 0.017 0.000 1.071 331 V CA -0.674 61.644 62.300 0.029 0.000 0.894 331 V CB 1.925 33.761 31.823 0.022 0.000 1.008 331 V HN 0.603 nan 8.190 nan 0.000 0.425 332 R N 2.484 123.010 120.500 0.043 0.000 2.778 332 R HA 0.916 5.256 4.340 -0.000 0.000 0.277 332 R C -1.608 174.696 176.300 0.007 0.000 0.977 332 R CA -0.778 55.306 56.100 -0.027 0.000 0.950 332 R CB 2.597 32.907 30.300 0.017 0.000 1.165 332 R HN 0.485 nan 8.270 nan 0.000 0.474 333 V N 2.679 122.486 119.914 -0.178 0.000 2.686 333 V HA 0.456 4.576 4.120 -0.000 0.000 0.306 333 V C -1.462 174.519 176.094 -0.189 0.000 1.065 333 V CA -0.892 61.389 62.300 -0.032 0.000 0.894 333 V CB 1.691 33.498 31.823 -0.025 0.000 1.004 333 V HN 0.608 nan 8.190 nan 0.000 0.424 334 Y N 1.415 121.718 120.300 0.006 0.000 2.536 334 Y HA 0.583 5.133 4.550 -0.000 0.000 0.347 334 Y C 0.808 176.710 175.900 0.003 0.000 1.000 334 Y CA -0.835 57.267 58.100 0.004 0.000 1.051 334 Y CB 2.479 40.941 38.460 0.004 0.000 1.259 334 Y HN 0.671 nan 8.280 nan 0.000 0.468 335 E N -0.085 120.211 120.200 0.160 0.000 2.870 335 E HA 0.087 4.437 4.350 -0.000 0.000 0.185 335 E C -0.366 176.283 176.600 0.081 0.000 1.084 335 E CA 0.239 56.697 56.400 0.096 0.000 1.246 335 E CB 0.620 30.351 29.700 0.052 0.000 1.382 335 E HN 0.761 nan 8.360 nan 0.000 0.492 336 D N 0.006 120.448 120.400 0.069 0.000 2.424 336 D HA 0.168 4.808 4.640 -0.000 0.000 0.239 336 D C 0.324 176.661 176.300 0.061 0.000 1.246 336 D CA 0.158 54.189 54.000 0.052 0.000 1.129 336 D CB 0.173 40.992 40.800 0.032 0.000 1.199 336 D HN 0.183 nan 8.370 nan 0.000 0.584 337 T N -2.270 112.310 114.554 0.043 0.000 2.927 337 T HA 0.673 5.023 4.350 -0.000 0.000 0.286 337 T C -0.583 174.139 174.700 0.037 0.000 1.040 337 T CA -0.786 61.339 62.100 0.041 0.000 1.010 337 T CB 2.632 71.515 68.868 0.024 0.000 1.177 337 T HN 0.456 nan 8.240 nan 0.000 0.546 338 E N -0.234 119.987 120.200 0.034 0.000 2.431 338 E HA 0.169 4.519 4.350 -0.000 0.000 0.287 338 E C -1.427 175.187 176.600 0.023 0.000 1.032 338 E CA -0.641 55.775 56.400 0.027 0.000 0.839 338 E CB 1.537 31.257 29.700 0.033 0.000 1.218 338 E HN 0.751 nan 8.360 nan 0.000 0.424 339 E N 2.543 122.753 120.200 0.015 0.000 2.529 339 E HA -0.022 4.328 4.350 -0.000 0.000 0.259 339 E C 0.173 176.784 176.600 0.018 0.000 0.966 339 E CA -0.141 56.267 56.400 0.013 0.000 0.937 339 E CB 0.448 30.154 29.700 0.009 0.000 0.923 339 E HN 0.366 nan 8.360 nan 0.000 0.468 340 L N 6.920 128.154 121.223 0.019 0.000 2.878 340 L HA -0.053 4.287 4.340 -0.000 0.000 0.285 340 L C -1.901 174.982 176.870 0.022 0.000 1.090 340 L CA -0.426 54.427 54.840 0.023 0.000 1.030 340 L CB -0.527 41.544 42.059 0.019 0.000 1.431 340 L HN 0.346 nan 8.230 nan 0.000 0.456 341 P HA 0.053 nan 4.420 nan 0.000 0.265 341 P C 0.772 178.087 177.300 0.025 0.000 1.193 341 P CA 0.286 63.399 63.100 0.022 0.000 0.765 341 P CB 0.888 32.604 31.700 0.027 0.000 0.823 342 G N 2.168 110.981 108.800 0.021 0.000 2.471 342 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.219 342 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.219 342 G C 0.373 175.293 174.900 0.034 0.000 1.125 342 G CA 0.372 45.487 45.100 0.026 0.000 0.775 342 G HN 0.543 nan 8.290 nan 0.000 0.548 343 D N -0.585 119.837 120.400 0.035 0.000 2.453 343 D HA 0.346 4.986 4.640 -0.000 0.000 0.238 343 D C -1.544 174.782 176.300 0.044 0.000 1.088 343 D CA -1.935 52.093 54.000 0.046 0.000 0.854 343 D CB 2.060 42.895 40.800 0.059 0.000 1.076 343 D HN -0.107 nan 8.370 nan 0.000 0.533 344 P HA -0.127 nan 4.420 nan 0.000 0.213 344 P C -0.411 176.918 177.300 0.049 0.000 1.170 344 P CA 1.148 64.278 63.100 0.049 0.000 0.902 344 P CB 0.098 31.826 31.700 0.046 0.000 0.789 345 D N 0.072 120.502 120.400 0.049 0.000 2.671 345 D HA 0.052 4.692 4.640 -0.000 0.000 0.228 345 D C -0.054 176.273 176.300 0.046 0.000 1.102 345 D CA -0.064 53.964 54.000 0.047 0.000 1.044 345 D CB -1.092 39.738 40.800 0.049 0.000 1.113 345 D HN -0.000 nan 8.370 nan 0.000 0.480 346 M N 1.622 121.239 119.600 0.029 0.000 2.899 346 M HA -0.134 4.346 4.480 -0.000 0.000 0.472 346 M C -0.087 176.224 176.300 0.018 0.000 1.643 346 M CA 0.568 55.875 55.300 0.012 0.000 1.173 346 M CB -0.855 31.735 32.600 -0.018 0.000 1.882 346 M HN 0.327 nan 8.290 nan 0.000 0.497 347 I N 3.106 123.698 120.570 0.037 0.000 2.664 347 I HA -0.120 4.050 4.170 -0.000 0.000 0.284 347 I C 1.386 177.499 176.117 -0.007 0.000 1.154 347 I CA 0.587 61.918 61.300 0.052 0.000 1.402 347 I CB 0.078 38.126 38.000 0.079 0.000 1.395 347 I HN 0.582 nan 8.210 nan 0.000 0.545 348 R N 5.643 126.142 120.500 -0.002 0.000 2.140 348 R HA 0.154 4.494 4.340 -0.000 0.000 0.200 348 R C -0.120 176.062 176.300 -0.197 0.000 1.069 348 R CA 0.702 56.724 56.100 -0.130 0.000 1.088 348 R CB 0.027 30.219 30.300 -0.181 0.000 1.012 348 R HN 0.413 nan 8.270 nan 0.000 0.500 349 Y N -0.179 120.115 120.300 -0.010 0.000 2.316 349 Y HA 0.170 4.720 4.550 0.000 0.000 0.324 349 Y C 1.405 177.302 175.900 -0.005 0.000 1.267 349 Y CA -0.425 57.670 58.100 -0.008 0.000 1.311 349 Y CB 0.803 39.264 38.460 0.003 0.000 1.267 349 Y HN -0.055 nan 8.280 nan 0.000 0.516 350 I N 0.971 121.630 120.570 0.149 0.000 2.852 350 I HA -0.113 4.057 4.170 -0.000 0.000 0.264 350 I C 0.763 176.964 176.117 0.141 0.000 1.179 350 I CA 1.215 62.561 61.300 0.076 0.000 1.480 350 I CB -0.373 37.637 38.000 0.016 0.000 1.111 350 I HN 0.807 nan 8.210 nan 0.000 0.441 351 D N 1.120 121.603 120.400 0.138 0.000 2.265 351 D HA -0.157 4.483 4.640 -0.000 0.000 0.208 351 D C 0.722 177.096 176.300 0.124 0.000 0.977 351 D CA 0.861 54.924 54.000 0.105 0.000 0.871 351 D CB 0.117 40.949 40.800 0.053 0.000 0.925 351 D HN 0.273 nan 8.370 nan 0.000 0.485 352 E N 0.297 120.594 120.200 0.162 0.000 2.341 352 E HA 0.071 4.421 4.350 -0.000 0.000 0.279 352 E C -0.799 175.966 176.600 0.275 0.000 1.395 352 E CA -0.235 56.264 56.400 0.165 0.000 1.648 352 E CB -0.021 29.772 29.700 0.154 0.000 1.524 352 E HN 0.143 nan 8.360 nan 0.000 0.462 353 F N 0.625 120.592 119.950 0.029 0.000 2.382 353 F HA 0.452 4.979 4.527 -0.000 0.000 0.361 353 F C 1.083 176.892 175.800 0.016 0.000 1.109 353 F CA -0.335 57.678 58.000 0.023 0.000 1.031 353 F CB 0.725 39.737 39.000 0.021 0.000 1.234 353 F HN 0.389 nan 8.300 nan 0.000 0.445 354 G N 4.450 113.059 108.800 -0.318 0.000 5.347 354 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.299 354 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.299 354 G C 0.179 175.011 174.900 -0.115 0.000 1.492 354 G CA -0.027 44.880 45.100 -0.321 0.000 0.991 354 G HN 0.722 nan 8.290 nan 0.000 0.749 355 Q N 0.000 119.754 119.800 -0.077 0.000 2.315 355 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 355 Q CA 0.000 55.785 55.803 -0.031 0.000 1.022 355 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 355 Q HN 0.000 nan 8.270 nan 0.000 0.481