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 1tmk_1_A DATA FIRST_RESID 3 DATA SEQUENCE GRGKLILIEG LDRTGKTTQC NILYKKLQPN CKLLKFPERS TRIGGLINEY DATA SEQUENCE LTDDSFQLSD QAIHLLFSAN RWEIVDKIKK DLLEGKNIVM DRYVYSGVAY DATA SEQUENCE SAAKGTNGMD LDWCLQPDVG LLKPDLTLFL STQXXXXXXX XXXFGDERYE DATA SEQUENCE TVKFQEKVKQ TFMKLLDKEI RKGDESITIV DVTNKGIQEV EALIWQIVEP DATA SEQUENCE VLSTHIDHDK FSFF 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 3 G C 0.000 174.910 174.900 0.017 0.000 0.946 3 G CA 0.000 45.040 45.100 -0.100 0.000 0.502 4 R N 0.342 120.815 120.500 -0.044 0.000 2.549 4 R HA 0.679 5.014 4.340 -0.008 0.000 0.267 4 R C 0.693 176.955 176.300 -0.062 0.000 1.045 4 R CA 0.100 56.194 56.100 -0.008 0.000 1.115 4 R CB 0.839 31.037 30.300 -0.171 0.000 1.121 4 R HN 0.822 nan 8.270 nan 0.000 0.543 5 G N 1.236 110.027 108.800 -0.015 0.000 2.716 5 G HA2 0.176 4.132 3.960 -0.008 0.000 0.251 5 G HA3 0.176 4.132 3.960 -0.008 0.000 0.251 5 G C -0.841 174.037 174.900 -0.037 0.000 1.224 5 G CA -0.523 44.572 45.100 -0.008 0.000 0.891 5 G HN 0.421 nan 8.290 nan 0.000 0.561 6 K N -1.042 119.344 120.400 -0.024 0.000 2.156 6 K HA 0.513 4.828 4.320 -0.008 0.000 0.254 6 K C -0.697 175.897 176.600 -0.010 0.000 0.950 6 K CA -0.722 55.544 56.287 -0.036 0.000 0.849 6 K CB 1.918 34.391 32.500 -0.045 0.000 1.100 6 K HN 0.236 nan 8.250 nan 0.000 0.434 7 L N 4.172 125.386 121.223 -0.016 0.000 2.272 7 L HA 0.485 4.820 4.340 -0.008 0.000 0.284 7 L C -1.370 175.487 176.870 -0.022 0.000 1.045 7 L CA -0.121 54.707 54.840 -0.021 0.000 0.842 7 L CB 0.070 42.112 42.059 -0.028 0.000 1.224 7 L HN 0.554 nan 8.230 nan 0.000 0.430 8 I N 5.633 126.199 120.570 -0.007 0.000 2.339 8 I HA 0.356 4.521 4.170 -0.008 0.000 0.290 8 I C -0.730 175.401 176.117 0.023 0.000 0.994 8 I CA -0.559 60.749 61.300 0.014 0.000 1.191 8 I CB 1.653 39.673 38.000 0.034 0.000 1.343 8 I HN 0.436 nan 8.210 nan 0.000 0.458 9 L N 8.420 129.673 121.223 0.050 0.000 2.341 9 L HA 0.631 4.966 4.340 -0.008 0.000 0.278 9 L C -0.961 175.981 176.870 0.119 0.000 1.005 9 L CA -0.112 54.782 54.840 0.091 0.000 0.818 9 L CB 1.271 43.419 42.059 0.149 0.000 1.259 9 L HN 0.431 nan 8.230 nan 0.000 0.418 10 I N 5.095 125.736 120.570 0.120 0.000 2.354 10 I HA 0.404 4.569 4.170 -0.008 0.000 0.286 10 I C -0.204 175.999 176.117 0.143 0.000 1.007 10 I CA -0.499 60.863 61.300 0.103 0.000 1.167 10 I CB 1.184 39.221 38.000 0.063 0.000 1.320 10 I HN 0.580 nan 8.210 nan 0.000 0.458 11 E N 4.053 124.350 120.200 0.161 0.000 2.243 11 E HA 0.857 5.202 4.350 -0.008 0.000 0.260 11 E C -0.060 176.522 176.600 -0.029 0.000 0.985 11 E CA -0.542 55.992 56.400 0.224 0.000 0.858 11 E CB 2.580 32.528 29.700 0.414 0.000 1.210 11 E HN 0.794 nan 8.360 nan 0.000 0.411 12 G N 0.173 108.925 108.800 -0.080 0.000 2.336 12 G HA2 0.140 4.095 3.960 -0.008 0.000 0.300 12 G HA3 0.140 4.095 3.960 -0.008 0.000 0.300 12 G C -1.226 173.662 174.900 -0.020 0.000 1.375 12 G CA -0.916 43.927 45.100 -0.429 0.000 0.885 12 G HN 0.190 nan 8.290 nan 0.000 0.599 13 L N 0.625 121.823 121.223 -0.042 0.000 2.470 13 L HA 0.317 4.652 4.340 -0.008 0.000 0.243 13 L C 0.737 177.748 176.870 0.236 0.000 1.227 13 L CA 0.069 55.038 54.840 0.216 0.000 0.824 13 L CB 0.223 42.360 42.059 0.129 0.000 1.175 13 L HN 0.586 nan 8.230 nan 0.000 0.503 14 D N 1.568 122.178 120.400 0.351 0.000 2.389 14 D HA 0.052 4.687 4.640 -0.008 0.000 0.247 14 D C 0.297 176.731 176.300 0.222 0.000 1.128 14 D CA -0.104 54.091 54.000 0.324 0.000 0.884 14 D CB 0.612 41.685 40.800 0.456 0.000 1.194 14 D HN 0.300 nan 8.370 nan 0.000 0.441 15 R N 0.989 121.585 120.500 0.160 0.000 3.423 15 R HA -0.138 4.198 4.340 -0.008 0.000 0.271 15 R C 0.658 176.960 176.300 0.003 0.000 1.093 15 R CA 0.709 56.855 56.100 0.077 0.000 0.730 15 R CB -3.271 27.062 30.300 0.056 0.000 1.190 15 R HN 0.637 nan 8.270 nan 0.000 0.437 16 T N -4.471 110.078 114.554 -0.009 0.000 3.182 16 T HA 0.446 4.791 4.350 -0.008 0.000 0.277 16 T C 1.235 175.896 174.700 -0.064 0.000 1.013 16 T CA 0.628 62.690 62.100 -0.064 0.000 0.900 16 T CB 1.164 69.958 68.868 -0.123 0.000 1.098 16 T HN 0.842 nan 8.240 nan 0.000 0.543 17 G N 2.147 110.928 108.800 -0.031 0.000 2.195 17 G HA2 -0.353 3.602 3.960 -0.008 0.000 0.246 17 G HA3 -0.353 3.602 3.960 -0.008 0.000 0.246 17 G C 0.823 175.713 174.900 -0.017 0.000 0.984 17 G CA 0.565 45.650 45.100 -0.024 0.000 0.633 17 G HN 0.629 nan 8.290 nan 0.000 0.525 18 K N 0.168 120.557 120.400 -0.019 0.000 2.034 18 K HA -0.176 4.139 4.320 -0.008 0.000 0.214 18 K C 2.487 179.099 176.600 0.019 0.000 1.051 18 K CA 2.496 58.781 56.287 -0.004 0.000 0.931 18 K CB -0.455 32.050 32.500 0.008 0.000 0.715 18 K HN 0.382 nan 8.250 nan 0.000 0.446 19 T N 0.288 114.858 114.554 0.027 0.000 2.746 19 T HA -0.110 4.236 4.350 -0.008 0.000 0.267 19 T C 1.770 176.483 174.700 0.022 0.000 1.039 19 T CA 1.843 63.959 62.100 0.026 0.000 1.142 19 T CB -0.465 68.420 68.868 0.029 0.000 0.866 19 T HN 0.430 nan 8.240 nan 0.000 0.444 20 T N 2.262 116.827 114.554 0.018 0.000 2.708 20 T HA -0.127 4.218 4.350 -0.008 0.000 0.266 20 T C 2.132 176.843 174.700 0.019 0.000 1.037 20 T CA 0.909 63.018 62.100 0.016 0.000 1.146 20 T CB -0.262 68.610 68.868 0.006 0.000 0.865 20 T HN 0.254 nan 8.240 nan 0.000 0.435 21 Q N 0.419 120.229 119.800 0.017 0.000 2.084 21 Q HA -0.036 4.299 4.340 -0.008 0.000 0.202 21 Q C 2.786 178.814 176.000 0.046 0.000 0.978 21 Q CA 0.960 56.778 55.803 0.025 0.000 0.844 21 Q CB -1.215 27.534 28.738 0.019 0.000 0.898 21 Q HN 0.544 nan 8.270 nan 0.000 0.426 22 C N 1.275 120.603 119.300 0.046 0.000 2.413 22 C HA -0.111 4.344 4.460 -0.008 0.000 0.276 22 C C 2.511 177.554 174.990 0.089 0.000 1.236 22 C CA 0.582 59.636 59.018 0.059 0.000 1.735 22 C CB -1.187 26.572 27.740 0.032 0.000 2.031 22 C HN 0.572 nan 8.230 nan 0.000 0.474 23 N N 0.682 119.427 118.700 0.074 0.000 2.069 23 N HA -0.106 4.629 4.740 -0.008 0.000 0.191 23 N C 1.634 177.225 175.510 0.135 0.000 1.031 23 N CA 1.484 54.608 53.050 0.125 0.000 0.852 23 N CB -0.273 38.260 38.487 0.077 0.000 1.018 23 N HN 0.523 nan 8.380 nan 0.000 0.423 24 I N 1.004 121.611 120.570 0.063 0.000 2.099 24 I HA -0.283 3.882 4.170 -0.008 0.000 0.239 24 I C 2.465 178.585 176.117 0.004 0.000 1.066 24 I CA 0.857 62.164 61.300 0.011 0.000 1.324 24 I CB -0.303 37.688 38.000 -0.014 0.000 1.037 24 I HN 0.112 nan 8.210 nan 0.000 0.401 25 L N 0.494 121.747 121.223 0.051 0.000 2.012 25 L HA -0.293 4.042 4.340 -0.008 0.000 0.210 25 L C 2.538 179.472 176.870 0.107 0.000 1.073 25 L CA 2.002 56.891 54.840 0.082 0.000 0.748 25 L CB -1.110 41.038 42.059 0.149 0.000 0.891 25 L HN 0.323 nan 8.230 nan 0.000 0.431 26 Y N 0.252 120.560 120.300 0.014 0.000 2.207 26 Y HA -0.265 4.281 4.550 -0.007 0.000 0.287 26 Y C 2.537 178.434 175.900 -0.005 0.000 1.156 26 Y CA 2.257 60.363 58.100 0.010 0.000 1.182 26 Y CB -0.284 38.177 38.460 0.002 0.000 0.979 26 Y HN 0.216 nan 8.280 nan 0.000 0.521 27 K N 0.527 120.831 120.400 -0.160 0.000 2.148 27 K HA -0.146 4.169 4.320 -0.008 0.000 0.204 27 K C 2.005 178.467 176.600 -0.231 0.000 1.050 27 K CA 1.561 57.678 56.287 -0.284 0.000 0.942 27 K CB -0.057 32.369 32.500 -0.122 0.000 0.724 27 K HN 0.547 nan 8.250 nan 0.000 0.446 28 K N -0.030 120.266 120.400 -0.172 0.000 2.361 28 K HA 0.000 4.316 4.320 -0.008 0.000 0.196 28 K C 1.296 177.828 176.600 -0.114 0.000 1.039 28 K CA 0.651 56.828 56.287 -0.183 0.000 1.001 28 K CB 0.183 32.502 32.500 -0.301 0.000 0.795 28 K HN 0.062 nan 8.250 nan 0.000 0.495 29 L N 1.419 122.605 121.223 -0.061 0.000 2.592 29 L HA 0.121 4.456 4.340 -0.008 0.000 0.227 29 L C 0.349 177.196 176.870 -0.037 0.000 1.127 29 L CA -0.289 54.563 54.840 0.020 0.000 0.884 29 L CB -0.054 42.064 42.059 0.098 0.000 1.065 29 L HN 0.218 nan 8.230 nan 0.000 0.457 30 Q N 1.356 121.079 119.800 -0.129 0.000 2.392 30 Q HA 0.093 4.428 4.340 -0.008 0.000 0.262 30 Q C -1.169 174.790 176.000 -0.068 0.000 1.003 30 Q CA -0.828 54.892 55.803 -0.138 0.000 0.888 30 Q CB 0.645 29.253 28.738 -0.217 0.000 1.260 30 Q HN 0.078 nan 8.270 nan 0.000 0.435 31 P HA 0.055 nan 4.420 nan 0.000 0.261 31 P C -0.060 177.232 177.300 -0.013 0.000 1.268 31 P CA 0.221 63.295 63.100 -0.042 0.000 0.833 31 P CB 0.502 32.188 31.700 -0.024 0.000 1.231 32 N N 0.294 118.996 118.700 0.003 0.000 3.324 32 N HA 0.219 4.955 4.740 -0.008 0.000 0.302 32 N C -1.458 174.083 175.510 0.051 0.000 1.360 32 N CA -0.270 52.798 53.050 0.030 0.000 1.190 32 N CB -0.625 37.882 38.487 0.033 0.000 1.462 32 N HN 0.007 nan 8.380 nan 0.000 0.532 33 C N 1.358 120.701 119.300 0.072 0.000 2.985 33 C HA 0.534 4.989 4.460 -0.008 0.000 0.332 33 C C -1.613 173.528 174.990 0.252 0.000 1.164 33 C CA -0.886 58.216 59.018 0.140 0.000 1.347 33 C CB 0.954 28.778 27.740 0.140 0.000 1.764 33 C HN 0.345 nan 8.230 nan 0.000 0.489 34 K N 3.005 123.529 120.400 0.207 0.000 2.267 34 K HA 0.742 5.057 4.320 -0.008 0.000 0.246 34 K C -1.268 175.330 176.600 -0.003 0.000 0.954 34 K CA -0.646 55.721 56.287 0.133 0.000 0.824 34 K CB 2.057 34.580 32.500 0.040 0.000 1.167 34 K HN 0.571 nan 8.250 nan 0.000 0.431 35 L N 2.390 123.434 121.223 -0.299 0.000 2.356 35 L HA 0.495 4.830 4.340 -0.008 0.000 0.277 35 L C -1.604 175.083 176.870 -0.305 0.000 0.996 35 L CA -0.846 53.738 54.840 -0.427 0.000 0.822 35 L CB 1.408 42.885 42.059 -0.971 0.000 1.256 35 L HN 0.519 nan 8.230 nan 0.000 0.413 36 L N 4.758 125.836 121.223 -0.241 0.000 2.381 36 L HA 0.639 4.974 4.340 -0.008 0.000 0.274 36 L C -0.957 175.707 176.870 -0.343 0.000 0.988 36 L CA -0.351 54.305 54.840 -0.306 0.000 0.824 36 L CB 1.526 43.401 42.059 -0.307 0.000 1.263 36 L HN 0.729 nan 8.230 nan 0.000 0.410 37 K N 3.800 123.968 120.400 -0.387 0.000 2.221 37 K HA 0.682 4.997 4.320 -0.008 0.000 0.258 37 K C -1.777 174.578 176.600 -0.408 0.000 0.944 37 K CA -0.200 55.920 56.287 -0.279 0.000 0.823 37 K CB 0.992 33.409 32.500 -0.138 0.000 1.113 37 K HN 0.421 nan 8.250 nan 0.000 0.431 38 F N 4.868 124.865 119.950 0.079 0.000 2.507 38 F HA 0.409 4.931 4.527 -0.008 0.000 0.325 38 F C -2.030 173.836 175.800 0.110 0.000 1.116 38 F CA -2.439 55.625 58.000 0.107 0.000 0.930 38 F CB 1.821 40.904 39.000 0.138 0.000 1.146 38 F HN 0.460 nan 8.300 nan 0.000 0.447 39 P HA 0.015 nan 4.420 nan 0.000 0.271 39 P C -0.426 177.001 177.300 0.212 0.000 1.216 39 P CA -0.156 63.182 63.100 0.397 0.000 0.776 39 P CB 1.077 32.996 31.700 0.365 0.000 0.881 40 E N 3.399 123.725 120.200 0.211 0.000 1.893 40 E HA 0.057 4.402 4.350 -0.008 0.000 0.269 40 E C 0.859 177.485 176.600 0.043 0.000 1.129 40 E CA -0.201 56.215 56.400 0.027 0.000 0.904 40 E CB 0.076 29.765 29.700 -0.018 0.000 1.077 40 E HN 0.293 nan 8.360 nan 0.000 0.407 41 R N 0.830 121.340 120.500 0.015 0.000 2.339 41 R HA -0.057 4.278 4.340 -0.008 0.000 0.199 41 R C 1.872 178.164 176.300 -0.013 0.000 1.018 41 R CA 0.821 56.919 56.100 -0.003 0.000 1.036 41 R CB 0.028 30.320 30.300 -0.014 0.000 0.899 41 R HN 0.268 nan 8.270 nan 0.000 0.473 42 S N -0.022 115.671 115.700 -0.012 0.000 2.489 42 S HA -0.076 4.389 4.470 -0.008 0.000 0.228 42 S C 1.283 175.880 174.600 -0.004 0.000 0.995 42 S CA 0.420 58.613 58.200 -0.012 0.000 0.934 42 S CB -0.215 62.975 63.200 -0.017 0.000 0.771 42 S HN 0.332 nan 8.310 nan 0.000 0.522 43 T N -0.605 113.952 114.554 0.005 0.000 2.788 43 T HA 0.434 4.779 4.350 -0.008 0.000 0.280 43 T C 1.141 175.843 174.700 0.003 0.000 0.984 43 T CA -0.891 61.216 62.100 0.012 0.000 0.972 43 T CB 0.723 69.609 68.868 0.030 0.000 1.039 43 T HN -0.037 nan 8.240 nan 0.000 0.530 44 R N 0.108 120.612 120.500 0.007 0.000 2.081 44 R HA 0.054 4.390 4.340 -0.008 0.000 0.235 44 R C 2.315 178.612 176.300 -0.005 0.000 1.131 44 R CA 1.234 57.336 56.100 0.002 0.000 0.960 44 R CB -1.069 29.236 30.300 0.008 0.000 0.856 44 R HN 0.738 nan 8.270 nan 0.000 0.436 45 I N -0.106 120.462 120.570 -0.003 0.000 2.252 45 I HA -0.160 4.005 4.170 -0.008 0.000 0.245 45 I C 2.485 178.574 176.117 -0.047 0.000 1.102 45 I CA 1.439 62.727 61.300 -0.021 0.000 1.385 45 I CB -0.730 37.266 38.000 -0.007 0.000 1.064 45 I HN 0.247 nan 8.210 nan 0.000 0.414 46 G N 0.577 109.366 108.800 -0.019 0.000 2.469 46 G HA2 -0.235 3.720 3.960 -0.008 0.000 0.220 46 G HA3 -0.235 3.720 3.960 -0.008 0.000 0.220 46 G C 1.706 176.566 174.900 -0.065 0.000 1.136 46 G CA 0.921 46.007 45.100 -0.024 0.000 0.759 46 G HN 0.511 nan 8.290 nan 0.000 0.562 47 G N 0.759 109.525 108.800 -0.057 0.000 2.422 47 G HA2 -0.127 3.828 3.960 -0.008 0.000 0.218 47 G HA3 -0.127 3.828 3.960 -0.008 0.000 0.218 47 G C 1.781 176.601 174.900 -0.133 0.000 1.146 47 G CA 0.710 45.766 45.100 -0.075 0.000 0.769 47 G HN 0.440 nan 8.290 nan 0.000 0.547 48 L N -0.037 121.110 121.223 -0.125 0.000 2.093 48 L HA 0.045 4.380 4.340 -0.008 0.000 0.208 48 L C 2.804 179.458 176.870 -0.360 0.000 1.085 48 L CA 0.484 55.214 54.840 -0.184 0.000 0.755 48 L CB -0.329 41.719 42.059 -0.018 0.000 0.904 48 L HN 0.197 nan 8.230 nan 0.000 0.435 49 I N 0.143 120.537 120.570 -0.294 0.000 2.226 49 I HA -0.303 3.862 4.170 -0.008 0.000 0.245 49 I C 2.331 178.296 176.117 -0.252 0.000 1.100 49 I CA 1.480 62.560 61.300 -0.367 0.000 1.374 49 I CB -0.377 37.377 38.000 -0.410 0.000 1.057 49 I HN 0.338 nan 8.210 nan 0.000 0.413 50 N N 1.080 119.661 118.700 -0.199 0.000 2.104 50 N HA -0.237 4.498 4.740 -0.008 0.000 0.190 50 N C 1.752 177.122 175.510 -0.233 0.000 1.024 50 N CA 1.676 54.631 53.050 -0.159 0.000 0.853 50 N CB -0.010 38.409 38.487 -0.114 0.000 1.008 50 N HN 0.327 nan 8.380 nan 0.000 0.424 51 E N -1.146 118.828 120.200 -0.376 0.000 2.051 51 E HA -0.242 4.103 4.350 -0.008 0.000 0.192 51 E C 1.678 177.928 176.600 -0.584 0.000 0.991 51 E CA 1.122 57.217 56.400 -0.509 0.000 0.799 51 E CB -0.350 28.891 29.700 -0.765 0.000 0.748 51 E HN 0.539 nan 8.360 nan 0.000 0.449 52 Y N 1.529 121.294 120.300 -0.891 0.000 2.165 52 Y HA -0.221 4.324 4.550 -0.007 0.000 0.286 52 Y C 1.999 177.733 175.900 -0.276 0.000 1.155 52 Y CA 1.469 59.270 58.100 -0.498 0.000 1.164 52 Y CB -0.144 38.105 38.460 -0.352 0.000 0.978 52 Y HN -0.064 nan 8.280 nan 0.000 0.513 53 L N -0.648 120.464 121.223 -0.186 0.000 2.156 53 L HA -0.130 4.206 4.340 -0.008 0.000 0.208 53 L C 2.325 179.056 176.870 -0.233 0.000 1.095 53 L CA 1.736 56.437 54.840 -0.232 0.000 0.770 53 L CB -0.605 41.393 42.059 -0.101 0.000 0.914 53 L HN 0.386 nan 8.230 nan 0.000 0.439 54 T N -5.200 109.238 114.554 -0.194 0.000 3.086 54 T HA 0.061 4.406 4.350 -0.008 0.000 0.250 54 T C 0.217 174.836 174.700 -0.135 0.000 1.074 54 T CA -0.229 61.783 62.100 -0.147 0.000 0.988 54 T CB 0.137 68.939 68.868 -0.108 0.000 0.988 54 T HN 0.020 nan 8.240 nan 0.000 0.530 55 D N 0.123 120.427 120.400 -0.160 0.000 2.936 55 D HA 0.251 4.886 4.640 -0.008 0.000 0.238 55 D C -0.129 176.115 176.300 -0.093 0.000 1.248 55 D CA -0.562 53.381 54.000 -0.095 0.000 0.903 55 D CB 1.892 42.672 40.800 -0.034 0.000 1.544 55 D HN -0.157 nan 8.370 nan 0.000 0.543 56 D N 1.344 121.695 120.400 -0.081 0.000 2.224 56 D HA -0.086 4.549 4.640 -0.008 0.000 0.205 56 D C 1.428 177.722 176.300 -0.011 0.000 0.965 56 D CA 0.682 54.636 54.000 -0.077 0.000 0.852 56 D CB 0.457 41.216 40.800 -0.068 0.000 0.947 56 D HN 0.308 nan 8.370 nan 0.000 0.494 57 S N 0.702 116.414 115.700 0.020 0.000 2.400 57 S HA -0.173 4.292 4.470 -0.008 0.000 0.232 57 S C 0.826 175.473 174.600 0.078 0.000 1.025 57 S CA 0.219 58.442 58.200 0.038 0.000 0.993 57 S CB -0.334 62.891 63.200 0.042 0.000 0.808 57 S HN 0.228 nan 8.310 nan 0.000 0.478 58 F N 3.682 123.607 119.950 -0.040 0.000 2.490 58 F HA 0.135 4.658 4.527 -0.007 0.000 0.357 58 F C 0.431 176.249 175.800 0.031 0.000 1.166 58 F CA -0.333 57.667 58.000 -0.001 0.000 1.116 58 F CB -0.088 38.916 39.000 0.008 0.000 1.171 58 F HN 0.113 nan 8.300 nan 0.000 0.576 59 Q N 5.775 125.543 119.800 -0.053 0.000 2.257 59 Q HA 0.620 4.955 4.340 -0.008 0.000 0.255 59 Q C -1.457 174.548 176.000 0.009 0.000 0.920 59 Q CA -0.949 54.868 55.803 0.024 0.000 0.927 59 Q CB 2.314 31.033 28.738 -0.030 0.000 1.229 59 Q HN 0.556 nan 8.270 nan 0.000 0.433 60 L N 1.637 122.977 121.223 0.195 0.000 2.588 60 L HA 0.247 4.582 4.340 -0.008 0.000 0.263 60 L C -0.634 176.335 176.870 0.164 0.000 0.935 60 L CA -0.173 54.760 54.840 0.154 0.000 0.891 60 L CB 2.310 44.519 42.059 0.250 0.000 1.318 60 L HN 0.784 nan 8.230 nan 0.000 0.409 61 S N 1.747 117.498 115.700 0.085 0.000 2.566 61 S HA 0.061 4.527 4.470 -0.008 0.000 0.280 61 S C 0.724 175.382 174.600 0.097 0.000 1.343 61 S CA -0.017 58.230 58.200 0.077 0.000 1.036 61 S CB 0.495 63.718 63.200 0.039 0.000 0.866 61 S HN 0.662 nan 8.310 nan 0.000 0.526 62 D N 1.982 122.442 120.400 0.100 0.000 2.158 62 D HA -0.138 4.497 4.640 -0.008 0.000 0.197 62 D C 2.002 178.395 176.300 0.155 0.000 0.995 62 D CA 1.769 55.846 54.000 0.129 0.000 0.846 62 D CB -0.314 40.532 40.800 0.077 0.000 0.941 62 D HN 0.731 nan 8.370 nan 0.000 0.456 63 Q N 0.386 120.250 119.800 0.106 0.000 2.119 63 Q HA 0.031 4.366 4.340 -0.008 0.000 0.201 63 Q C 2.147 178.327 176.000 0.300 0.000 0.972 63 Q CA 1.417 57.367 55.803 0.245 0.000 0.847 63 Q CB -0.262 28.549 28.738 0.121 0.000 0.903 63 Q HN 0.260 nan 8.270 nan 0.000 0.433 64 A N 0.445 123.359 122.820 0.156 0.000 1.873 64 A HA -0.166 4.149 4.320 -0.008 0.000 0.215 64 A C 2.073 179.682 177.584 0.042 0.000 1.186 64 A CA 1.331 53.426 52.037 0.097 0.000 0.616 64 A CB -0.650 18.380 19.000 0.051 0.000 0.823 64 A HN 0.390 nan 8.150 nan 0.000 0.442 65 I N -0.742 119.812 120.570 -0.027 0.000 2.226 65 I HA -0.222 3.943 4.170 -0.008 0.000 0.245 65 I C 2.180 178.305 176.117 0.014 0.000 1.100 65 I CA 2.344 63.506 61.300 -0.230 0.000 1.374 65 I CB -0.609 36.997 38.000 -0.657 0.000 1.057 65 I HN 0.575 nan 8.210 nan 0.000 0.413 66 H N 0.420 119.588 119.070 0.163 0.000 2.319 66 H HA -0.171 4.380 4.556 -0.009 0.000 0.297 66 H C 2.047 177.484 175.328 0.182 0.000 1.097 66 H CA 2.499 58.721 56.048 0.290 0.000 1.285 66 H CB -0.388 29.561 29.762 0.311 0.000 1.368 66 H HN 0.395 nan 8.280 nan 0.000 0.495 67 L N -0.321 120.952 121.223 0.082 0.000 2.141 67 L HA -0.140 4.195 4.340 -0.008 0.000 0.209 67 L C 2.509 179.340 176.870 -0.066 0.000 1.094 67 L CA 0.700 55.520 54.840 -0.033 0.000 0.763 67 L CB -0.303 41.785 42.059 0.048 0.000 0.908 67 L HN 0.331 nan 8.230 nan 0.000 0.437 68 L N -1.627 119.547 121.223 -0.081 0.000 2.056 68 L HA -0.193 4.143 4.340 -0.008 0.000 0.207 68 L C 2.568 179.359 176.870 -0.131 0.000 1.078 68 L CA 1.171 55.932 54.840 -0.131 0.000 0.749 68 L CB -0.483 41.443 42.059 -0.222 0.000 0.901 68 L HN 0.129 nan 8.230 nan 0.000 0.433 69 F N 0.023 119.889 119.950 -0.141 0.000 2.091 69 F HA -0.295 4.228 4.527 -0.007 0.000 0.299 69 F C 3.052 178.711 175.800 -0.235 0.000 1.103 69 F CA 1.882 59.783 58.000 -0.165 0.000 1.228 69 F CB -0.892 38.002 39.000 -0.176 0.000 0.984 69 F HN 0.028 nan 8.300 nan 0.000 0.477 70 S N -0.312 115.334 115.700 -0.091 0.000 2.356 70 S HA -0.189 4.276 4.470 -0.008 0.000 0.223 70 S C 2.330 176.933 174.600 0.006 0.000 1.032 70 S CA 1.210 59.318 58.200 -0.153 0.000 1.005 70 S CB -0.657 62.438 63.200 -0.177 0.000 0.867 70 S HN 0.310 nan 8.310 nan 0.000 0.449 71 A N 1.927 124.767 122.820 0.034 0.000 1.940 71 A HA -0.173 4.142 4.320 -0.008 0.000 0.219 71 A C 2.076 179.715 177.584 0.091 0.000 1.176 71 A CA 1.835 53.924 52.037 0.087 0.000 0.631 71 A CB -1.218 17.790 19.000 0.013 0.000 0.814 71 A HN 0.808 nan 8.150 nan 0.000 0.446 72 N N -0.759 117.964 118.700 0.039 0.000 2.205 72 N HA -0.181 4.554 4.740 -0.008 0.000 0.186 72 N C 1.984 177.558 175.510 0.107 0.000 1.015 72 N CA 1.153 54.256 53.050 0.088 0.000 0.862 72 N CB -0.082 38.473 38.487 0.113 0.000 0.986 72 N HN 0.538 nan 8.380 nan 0.000 0.429 73 R N -0.631 119.788 120.500 -0.136 0.000 2.062 73 R HA -0.055 4.280 4.340 -0.008 0.000 0.226 73 R C 1.941 178.172 176.300 -0.115 0.000 1.125 73 R CA 1.284 57.160 56.100 -0.373 0.000 0.966 73 R CB -0.349 29.459 30.300 -0.821 0.000 0.861 73 R HN 0.324 nan 8.270 nan 0.000 0.433 74 W N 2.104 123.344 121.300 -0.100 0.000 2.364 74 W HA -0.178 4.480 4.660 -0.004 0.000 0.281 74 W C 2.051 178.572 176.519 0.002 0.000 1.219 74 W CA 1.286 58.602 57.345 -0.048 0.000 1.220 74 W CB 0.056 29.469 29.460 -0.078 0.000 1.127 74 W HN 0.321 nan 8.180 nan 0.000 0.556 75 E N -0.341 120.001 120.200 0.238 0.000 2.358 75 E HA -0.096 4.249 4.350 -0.008 0.000 0.195 75 E C 1.634 178.327 176.600 0.155 0.000 1.010 75 E CA 1.078 57.579 56.400 0.169 0.000 0.856 75 E CB -0.420 29.353 29.700 0.122 0.000 0.795 75 E HN 0.341 nan 8.360 nan 0.000 0.504 76 I N 0.328 121.007 120.570 0.182 0.000 3.939 76 I HA -0.039 4.126 4.170 -0.008 0.000 0.313 76 I C 2.124 178.332 176.117 0.152 0.000 1.274 76 I CA -0.101 61.305 61.300 0.177 0.000 1.301 76 I CB 0.698 38.855 38.000 0.262 0.000 1.105 76 I HN 0.015 nan 8.210 nan 0.000 0.427 77 V N 1.471 121.462 119.914 0.128 0.000 2.453 77 V HA -0.331 3.784 4.120 -0.008 0.000 0.252 77 V C 1.971 178.096 176.094 0.052 0.000 1.068 77 V CA 2.336 64.675 62.300 0.064 0.000 1.070 77 V CB -0.367 31.400 31.823 -0.094 0.000 0.664 77 V HN 0.421 nan 8.190 nan 0.000 0.461 78 D N -0.534 119.914 120.400 0.080 0.000 2.178 78 D HA -0.166 4.470 4.640 -0.008 0.000 0.201 78 D C 2.210 178.532 176.300 0.037 0.000 0.980 78 D CA 1.333 55.367 54.000 0.056 0.000 0.842 78 D CB -0.053 40.791 40.800 0.073 0.000 0.948 78 D HN 0.496 nan 8.370 nan 0.000 0.472 79 K N 0.209 120.638 120.400 0.048 0.000 2.155 79 K HA 0.027 4.343 4.320 -0.008 0.000 0.203 79 K C 2.260 178.879 176.600 0.031 0.000 1.052 79 K CA 0.325 56.635 56.287 0.039 0.000 0.948 79 K CB 0.171 32.696 32.500 0.042 0.000 0.728 79 K HN 0.117 nan 8.250 nan 0.000 0.448 80 I N 1.226 121.817 120.570 0.034 0.000 2.179 80 I HA -0.297 3.869 4.170 -0.008 0.000 0.242 80 I C 2.524 178.644 176.117 0.005 0.000 1.088 80 I CA 1.204 62.518 61.300 0.024 0.000 1.357 80 I CB -0.188 37.832 38.000 0.034 0.000 1.051 80 I HN 0.147 nan 8.210 nan 0.000 0.409 81 K N 1.408 121.788 120.400 -0.035 0.000 2.097 81 K HA -0.245 4.070 4.320 -0.008 0.000 0.206 81 K C 2.196 178.790 176.600 -0.010 0.000 1.049 81 K CA 1.486 57.717 56.287 -0.095 0.000 0.933 81 K CB -0.026 32.359 32.500 -0.191 0.000 0.717 81 K HN 0.175 nan 8.250 nan 0.000 0.442 82 K N 0.578 120.982 120.400 0.007 0.000 2.057 82 K HA -0.164 4.151 4.320 -0.008 0.000 0.207 82 K C 1.519 178.143 176.600 0.040 0.000 1.049 82 K CA 1.921 58.224 56.287 0.027 0.000 0.931 82 K CB -0.005 32.513 32.500 0.030 0.000 0.714 82 K HN 0.075 nan 8.250 nan 0.000 0.440 83 D N 0.913 121.337 120.400 0.040 0.000 2.097 83 D HA -0.158 4.477 4.640 -0.008 0.000 0.195 83 D C 2.011 178.346 176.300 0.057 0.000 0.989 83 D CA 1.128 55.156 54.000 0.046 0.000 0.827 83 D CB -0.172 40.651 40.800 0.039 0.000 0.966 83 D HN 0.226 nan 8.370 nan 0.000 0.456 84 L N 0.260 121.524 121.223 0.069 0.000 2.046 84 L HA -0.143 4.193 4.340 -0.008 0.000 0.208 84 L C 2.545 179.451 176.870 0.059 0.000 1.077 84 L CA 0.686 55.579 54.840 0.088 0.000 0.747 84 L CB -0.391 41.777 42.059 0.182 0.000 0.896 84 L HN 0.043 nan 8.230 nan 0.000 0.432 85 L N -0.595 120.650 121.223 0.037 0.000 2.141 85 L HA -0.150 4.185 4.340 -0.008 0.000 0.209 85 L C 1.984 178.907 176.870 0.089 0.000 1.094 85 L CA 1.001 55.761 54.840 -0.133 0.000 0.763 85 L CB -0.436 41.529 42.059 -0.157 0.000 0.908 85 L HN 0.278 nan 8.230 nan 0.000 0.437 86 E N 0.004 120.263 120.200 0.098 0.000 2.512 86 E HA 0.021 4.366 4.350 -0.008 0.000 0.195 86 E C 1.432 178.099 176.600 0.112 0.000 1.083 86 E CA 0.463 56.935 56.400 0.120 0.000 0.873 86 E CB 0.123 29.872 29.700 0.082 0.000 0.897 86 E HN 0.562 nan 8.360 nan 0.000 0.514 87 G N 1.919 110.786 108.800 0.112 0.000 2.217 87 G HA2 -0.304 3.652 3.960 -0.008 0.000 0.246 87 G HA3 -0.304 3.652 3.960 -0.008 0.000 0.246 87 G C 0.156 175.090 174.900 0.057 0.000 0.990 87 G CA -0.011 45.139 45.100 0.084 0.000 0.627 87 G HN 0.210 nan 8.290 nan 0.000 0.522 88 K N 1.345 121.780 120.400 0.058 0.000 2.298 88 K HA 0.349 4.664 4.320 -0.008 0.000 0.280 88 K C 0.031 176.661 176.600 0.051 0.000 1.032 88 K CA -0.564 55.756 56.287 0.055 0.000 0.958 88 K CB 0.565 33.100 32.500 0.058 0.000 0.978 88 K HN 0.221 nan 8.250 nan 0.000 0.472 89 N N 2.430 121.163 118.700 0.054 0.000 2.513 89 N HA 0.269 5.004 4.740 -0.008 0.000 0.274 89 N C -0.295 175.252 175.510 0.061 0.000 1.189 89 N CA -0.078 53.002 53.050 0.051 0.000 0.975 89 N CB 0.969 39.491 38.487 0.058 0.000 1.157 89 N HN 0.362 nan 8.380 nan 0.000 0.465 90 I N 1.619 122.215 120.570 0.043 0.000 2.447 90 I HA 0.226 4.392 4.170 -0.008 0.000 0.287 90 I C -0.349 175.782 176.117 0.022 0.000 1.023 90 I CA -0.728 60.590 61.300 0.029 0.000 1.083 90 I CB 1.673 39.671 38.000 -0.002 0.000 1.245 90 I HN 0.009 nan 8.210 nan 0.000 0.434 91 V N 7.120 127.055 119.914 0.035 0.000 2.383 91 V HA 0.397 4.512 4.120 -0.008 0.000 0.275 91 V C 0.366 176.449 176.094 -0.020 0.000 1.036 91 V CA -0.272 62.048 62.300 0.033 0.000 0.889 91 V CB 1.497 33.371 31.823 0.086 0.000 0.985 91 V HN 0.620 nan 8.190 nan 0.000 0.459 92 M N 4.061 123.655 119.600 -0.010 0.000 2.294 92 M HA 0.403 4.878 4.480 -0.008 0.000 0.335 92 M C -0.667 175.666 176.300 0.055 0.000 1.079 92 M CA -0.499 54.796 55.300 -0.009 0.000 0.982 92 M CB 1.751 34.337 32.600 -0.023 0.000 1.651 92 M HN 0.500 nan 8.290 nan 0.000 0.437 93 D N 5.462 125.891 120.400 0.049 0.000 2.485 93 D HA 0.361 4.996 4.640 -0.008 0.000 0.221 93 D C -0.600 175.813 176.300 0.188 0.000 1.112 93 D CA 0.261 54.315 54.000 0.089 0.000 0.911 93 D CB 0.332 41.148 40.800 0.027 0.000 1.019 93 D HN 0.593 nan 8.370 nan 0.000 0.516 94 R N 0.859 121.519 120.500 0.266 0.000 1.324 94 R HA -0.212 4.123 4.340 -0.008 0.000 0.434 94 R C -1.466 175.144 176.300 0.516 0.000 1.325 94 R CA 0.020 56.338 56.100 0.363 0.000 1.172 94 R CB -0.893 29.588 30.300 0.302 0.000 3.276 94 R HN 0.549 nan 8.270 nan 0.000 0.517 95 Y N 0.182 120.618 120.300 0.226 0.000 2.484 95 Y HA 0.260 4.806 4.550 -0.007 0.000 0.246 95 Y C 0.963 176.768 175.900 -0.158 0.000 1.814 95 Y CA 0.119 58.242 58.100 0.038 0.000 1.030 95 Y CB -0.058 38.481 38.460 0.132 0.000 3.633 95 Y HN 0.154 nan 8.280 nan 0.000 0.281 96 V N 1.183 120.711 119.914 -0.643 0.000 2.392 96 V HA -0.327 3.788 4.120 -0.008 0.000 0.249 96 V C 1.740 177.495 176.094 -0.564 0.000 1.059 96 V CA 2.660 64.409 62.300 -0.919 0.000 1.051 96 V CB -0.929 29.844 31.823 -1.749 0.000 0.658 96 V HN 0.755 nan 8.190 nan 0.000 0.455 97 Y N 0.262 120.541 120.300 -0.034 0.000 2.224 97 Y HA -0.199 4.347 4.550 -0.007 0.000 0.289 97 Y C 2.880 178.748 175.900 -0.054 0.000 1.146 97 Y CA 1.674 59.814 58.100 0.067 0.000 1.182 97 Y CB -0.838 37.833 38.460 0.351 0.000 0.983 97 Y HN 0.146 nan 8.280 nan 0.000 0.524 98 S N -0.440 115.412 115.700 0.254 0.000 2.368 98 S HA -0.139 4.327 4.470 -0.008 0.000 0.224 98 S C 2.434 177.028 174.600 -0.009 0.000 1.029 98 S CA 1.069 59.413 58.200 0.239 0.000 0.988 98 S CB -0.910 62.477 63.200 0.312 0.000 0.838 98 S HN 0.651 nan 8.310 nan 0.000 0.462 99 G N 1.245 109.949 108.800 -0.160 0.000 2.476 99 G HA2 -0.196 3.760 3.960 -0.008 0.000 0.218 99 G HA3 -0.196 3.760 3.960 -0.008 0.000 0.218 99 G C 1.457 176.342 174.900 -0.024 0.000 1.164 99 G CA 1.330 46.304 45.100 -0.210 0.000 0.768 99 G HN 0.438 nan 8.290 nan 0.000 0.560 100 V N 1.456 121.313 119.914 -0.094 0.000 2.270 100 V HA -0.060 4.055 4.120 -0.008 0.000 0.245 100 V C 3.322 179.338 176.094 -0.130 0.000 1.043 100 V CA 2.030 64.297 62.300 -0.055 0.000 1.014 100 V CB -1.006 30.748 31.823 -0.115 0.000 0.645 100 V HN 0.488 nan 8.190 nan 0.000 0.447 101 A N -0.947 121.678 122.820 -0.324 0.000 1.877 101 A HA -0.233 4.082 4.320 -0.008 0.000 0.216 101 A C 2.095 179.446 177.584 -0.387 0.000 1.186 101 A CA 1.961 53.682 52.037 -0.526 0.000 0.620 101 A CB -0.878 17.329 19.000 -1.323 0.000 0.822 101 A HN 0.564 nan 8.150 nan 0.000 0.443 102 Y N 0.313 120.422 120.300 -0.320 0.000 2.274 102 Y HA -0.132 4.413 4.550 -0.008 0.000 0.290 102 Y C 3.015 178.880 175.900 -0.058 0.000 1.145 102 Y CA 1.592 59.573 58.100 -0.199 0.000 1.203 102 Y CB -0.148 38.223 38.460 -0.147 0.000 0.984 102 Y HN 0.283 nan 8.280 nan 0.000 0.533 103 S N -0.796 114.974 115.700 0.117 0.000 2.388 103 S HA -0.040 4.425 4.470 -0.008 0.000 0.223 103 S C 2.263 176.879 174.600 0.027 0.000 1.034 103 S CA 0.729 58.997 58.200 0.113 0.000 0.963 103 S CB -0.417 62.863 63.200 0.134 0.000 0.827 103 S HN 0.462 nan 8.310 nan 0.000 0.481 104 A N 1.295 124.099 122.820 -0.028 0.000 2.067 104 A HA 0.212 4.528 4.320 -0.008 0.000 0.219 104 A C 2.155 179.716 177.584 -0.038 0.000 1.158 104 A CA 1.421 53.433 52.037 -0.042 0.000 0.661 104 A CB -0.696 18.267 19.000 -0.060 0.000 0.801 104 A HN 0.483 nan 8.150 nan 0.000 0.452 105 A N -0.080 122.707 122.820 -0.055 0.000 2.067 105 A HA -0.072 4.243 4.320 -0.008 0.000 0.219 105 A C 1.969 179.634 177.584 0.135 0.000 1.158 105 A CA 1.459 53.459 52.037 -0.062 0.000 0.661 105 A CB -0.322 18.492 19.000 -0.310 0.000 0.801 105 A HN 0.545 nan 8.150 nan 0.000 0.452 106 K N -1.234 119.282 120.400 0.193 0.000 2.283 106 K HA 0.056 4.371 4.320 -0.008 0.000 0.202 106 K C 1.207 177.852 176.600 0.075 0.000 1.048 106 K CA 0.549 56.941 56.287 0.174 0.000 0.948 106 K CB -0.263 32.291 32.500 0.089 0.000 0.742 106 K HN 0.662 nan 8.250 nan 0.000 0.458 107 G N 1.898 110.717 108.800 0.031 0.000 2.198 107 G HA2 -0.255 3.700 3.960 -0.008 0.000 0.260 107 G HA3 -0.255 3.700 3.960 -0.008 0.000 0.260 107 G C 0.016 174.901 174.900 -0.025 0.000 1.025 107 G CA 0.463 45.563 45.100 0.000 0.000 0.769 107 G HN 0.262 nan 8.290 nan 0.000 0.507 108 T N 0.230 114.757 114.554 -0.045 0.000 2.901 108 T HA 0.303 4.648 4.350 -0.008 0.000 0.301 108 T C 0.752 175.376 174.700 -0.126 0.000 1.012 108 T CA 0.109 62.160 62.100 -0.081 0.000 1.135 108 T CB 0.781 69.590 68.868 -0.098 0.000 0.936 108 T HN 0.509 nan 8.240 nan 0.000 0.539 109 N N 1.509 120.137 118.700 -0.121 0.000 2.411 109 N HA 0.254 4.989 4.740 -0.008 0.000 0.261 109 N C 1.376 176.753 175.510 -0.222 0.000 1.248 109 N CA 1.573 54.542 53.050 -0.136 0.000 0.885 109 N CB -0.008 38.418 38.487 -0.103 0.000 1.062 109 N HN 0.856 nan 8.380 nan 0.000 0.471 110 G N 3.117 111.791 108.800 -0.209 0.000 2.234 110 G HA2 -0.301 3.654 3.960 -0.008 0.000 0.260 110 G HA3 -0.301 3.654 3.960 -0.008 0.000 0.260 110 G C 0.399 175.034 174.900 -0.442 0.000 0.987 110 G CA 0.355 45.276 45.100 -0.297 0.000 0.625 110 G HN 0.580 nan 8.290 nan 0.000 0.532 111 M N 2.811 122.173 119.600 -0.397 0.000 3.590 111 M HA 0.273 4.749 4.480 -0.008 0.000 0.214 111 M C 0.367 176.635 176.300 -0.054 0.000 1.306 111 M CA -0.168 54.941 55.300 -0.319 0.000 1.479 111 M CB -0.041 32.346 32.600 -0.355 0.000 1.083 111 M HN 0.461 nan 8.290 nan 0.000 0.617 112 D N -0.481 119.935 120.400 0.028 0.000 2.451 112 D HA 0.146 4.781 4.640 -0.008 0.000 0.259 112 D C 1.070 177.416 176.300 0.076 0.000 1.201 112 D CA -0.591 53.433 54.000 0.040 0.000 1.028 112 D CB 0.757 41.577 40.800 0.033 0.000 1.095 112 D HN 0.204 nan 8.370 nan 0.000 0.539 113 L N -0.835 120.410 121.223 0.037 0.000 2.043 113 L HA -0.227 4.108 4.340 -0.008 0.000 0.212 113 L C 1.995 178.894 176.870 0.048 0.000 1.075 113 L CA 2.131 56.987 54.840 0.026 0.000 0.752 113 L CB -0.581 41.486 42.059 0.014 0.000 0.891 113 L HN 0.541 nan 8.230 nan 0.000 0.432 114 D N -1.021 119.420 120.400 0.069 0.000 2.097 114 D HA -0.254 4.381 4.640 -0.008 0.000 0.197 114 D C 1.932 178.277 176.300 0.076 0.000 0.984 114 D CA 1.174 55.214 54.000 0.066 0.000 0.826 114 D CB -0.155 40.688 40.800 0.070 0.000 0.973 114 D HN 0.301 nan 8.370 nan 0.000 0.460 115 W N 0.480 121.761 121.300 -0.031 0.000 2.338 115 W HA -0.214 4.439 4.660 -0.012 0.000 0.304 115 W C 2.223 178.720 176.519 -0.036 0.000 1.212 115 W CA 1.279 58.603 57.345 -0.034 0.000 1.264 115 W CB -0.468 28.958 29.460 -0.058 0.000 1.142 115 W HN 0.085 nan 8.180 nan 0.000 0.512 116 C N 0.015 119.403 119.300 0.148 0.000 2.419 116 C HA -0.140 4.316 4.460 -0.008 0.000 0.283 116 C C 2.590 177.599 174.990 0.031 0.000 1.373 116 C CA 0.980 59.998 59.018 0.000 0.000 1.781 116 C CB -1.676 26.046 27.740 -0.031 0.000 1.886 116 C HN 0.474 nan 8.230 nan 0.000 0.520 117 L N 0.642 121.833 121.223 -0.053 0.000 2.162 117 L HA -0.015 4.320 4.340 -0.008 0.000 0.205 117 L C 2.494 179.284 176.870 -0.133 0.000 1.086 117 L CA 1.798 56.576 54.840 -0.103 0.000 0.778 117 L CB -0.821 41.203 42.059 -0.059 0.000 0.928 117 L HN 0.153 nan 8.230 nan 0.000 0.446 118 Q N 0.503 120.208 119.800 -0.159 0.000 2.103 118 Q HA -0.220 4.115 4.340 -0.008 0.000 0.213 118 Q C -0.008 175.906 176.000 -0.144 0.000 1.008 118 Q CA 2.710 58.415 55.803 -0.164 0.000 0.879 118 Q CB -2.429 26.162 28.738 -0.245 0.000 0.946 118 Q HN 0.408 nan 8.270 nan 0.000 0.413 119 P HA -0.104 nan 4.420 nan 0.000 0.218 119 P C 0.548 177.894 177.300 0.077 0.000 1.148 119 P CA 1.302 64.329 63.100 -0.121 0.000 0.822 119 P CB -0.024 31.560 31.700 -0.193 0.000 0.784 120 D N -1.388 118.982 120.400 -0.049 0.000 2.348 120 D HA 0.008 4.643 4.640 -0.008 0.000 0.211 120 D C 0.332 176.630 176.300 -0.002 0.000 0.998 120 D CA 0.272 54.191 54.000 -0.134 0.000 0.873 120 D CB -0.051 40.433 40.800 -0.527 0.000 0.925 120 D HN -0.016 nan 8.370 nan 0.000 0.524 121 V N 0.565 120.530 119.914 0.086 0.000 2.584 121 V HA 0.250 4.365 4.120 -0.008 0.000 0.303 121 V C 1.667 177.948 176.094 0.312 0.000 1.035 121 V CA 1.465 63.866 62.300 0.169 0.000 1.172 121 V CB 0.665 32.544 31.823 0.093 0.000 0.896 121 V HN 0.498 nan 8.190 nan 0.000 0.486 122 G N 3.902 112.885 108.800 0.304 0.000 2.278 122 G HA2 -0.181 3.775 3.960 -0.008 0.000 0.210 122 G HA3 -0.181 3.775 3.960 -0.008 0.000 0.210 122 G C 0.120 175.194 174.900 0.289 0.000 1.000 122 G CA -0.186 45.116 45.100 0.336 0.000 0.635 122 G HN 0.551 nan 8.290 nan 0.000 0.495 123 L N 1.941 123.187 121.223 0.037 0.000 2.456 123 L HA 0.343 4.678 4.340 -0.008 0.000 0.272 123 L C 1.280 178.307 176.870 0.262 0.000 1.189 123 L CA -0.498 54.207 54.840 -0.225 0.000 0.846 123 L CB 0.654 42.379 42.059 -0.556 0.000 1.111 123 L HN 0.168 nan 8.230 nan 0.000 0.475 124 L N 4.024 125.349 121.223 0.170 0.000 2.540 124 L HA -0.002 4.333 4.340 -0.008 0.000 0.276 124 L C 0.569 177.528 176.870 0.148 0.000 1.212 124 L CA 0.488 55.327 54.840 -0.003 0.000 0.893 124 L CB -0.063 41.936 42.059 -0.100 0.000 1.138 124 L HN 0.547 nan 8.230 nan 0.000 0.491 125 K N 5.124 125.446 120.400 -0.129 0.000 2.174 125 K HA 0.393 4.708 4.320 -0.008 0.000 0.275 125 K C -2.365 174.200 176.600 -0.059 0.000 1.015 125 K CA -1.683 54.468 56.287 -0.227 0.000 0.933 125 K CB 1.232 33.337 32.500 -0.658 0.000 1.025 125 K HN 0.182 nan 8.250 nan 0.000 0.463 126 P HA 0.055 nan 4.420 nan 0.000 0.272 126 P C -0.406 176.884 177.300 -0.017 0.000 1.230 126 P CA -0.265 62.839 63.100 0.007 0.000 0.788 126 P CB 0.572 32.306 31.700 0.056 0.000 0.949 127 D N 0.014 120.396 120.400 -0.030 0.000 2.269 127 D HA 0.004 4.639 4.640 -0.008 0.000 0.208 127 D C 0.329 176.611 176.300 -0.030 0.000 0.963 127 D CA 1.382 55.353 54.000 -0.048 0.000 0.864 127 D CB 0.134 40.895 40.800 -0.065 0.000 0.936 127 D HN 0.092 nan 8.370 nan 0.000 0.505 128 L N -0.113 121.107 121.223 -0.004 0.000 2.588 128 L HA 0.273 4.608 4.340 -0.008 0.000 0.263 128 L C -1.454 175.443 176.870 0.045 0.000 0.935 128 L CA -0.164 54.680 54.840 0.007 0.000 0.891 128 L CB 2.434 44.486 42.059 -0.011 0.000 1.318 128 L HN -0.368 nan 8.230 nan 0.000 0.409 129 T N 5.994 120.582 114.554 0.056 0.000 2.815 129 T HA 0.667 5.012 4.350 -0.008 0.000 0.289 129 T C -0.742 173.993 174.700 0.058 0.000 1.000 129 T CA -0.193 61.962 62.100 0.091 0.000 0.958 129 T CB 0.799 69.735 68.868 0.114 0.000 0.944 129 T HN 0.363 nan 8.240 nan 0.000 0.442 130 L N 3.818 125.086 121.223 0.075 0.000 2.282 130 L HA 0.567 4.903 4.340 -0.008 0.000 0.288 130 L C -0.519 176.407 176.870 0.094 0.000 1.033 130 L CA -0.668 54.209 54.840 0.062 0.000 0.807 130 L CB 0.794 42.874 42.059 0.035 0.000 1.209 130 L HN 0.557 nan 8.230 nan 0.000 0.423 131 F N 4.554 124.449 119.950 -0.091 0.000 2.385 131 F HA 0.486 5.009 4.527 -0.008 0.000 0.360 131 F C -0.376 175.348 175.800 -0.127 0.000 1.122 131 F CA -0.739 57.170 58.000 -0.151 0.000 1.090 131 F CB 0.680 39.553 39.000 -0.212 0.000 1.150 131 F HN 0.219 nan 8.300 nan 0.000 0.472 132 L N 6.146 126.975 121.223 -0.657 0.000 2.342 132 L HA 0.256 4.591 4.340 -0.008 0.000 0.285 132 L C 0.348 176.722 176.870 -0.827 0.000 1.095 132 L CA -0.199 54.325 54.840 -0.527 0.000 0.843 132 L CB 0.361 42.220 42.059 -0.333 0.000 1.201 132 L HN 0.608 nan 8.230 nan 0.000 0.445 133 S N 2.484 117.867 115.700 -0.529 0.000 2.593 133 S HA 0.773 5.239 4.470 -0.008 0.000 0.297 133 S C -0.226 174.265 174.600 -0.181 0.000 1.112 133 S CA -0.445 57.538 58.200 -0.361 0.000 1.043 133 S CB 1.545 64.698 63.200 -0.078 0.000 1.054 133 S HN 0.645 nan 8.310 nan 0.000 0.516 134 T N 1.373 115.853 114.554 -0.123 0.000 2.916 134 T HA 0.520 4.865 4.350 -0.008 0.000 0.298 134 T C -0.478 174.198 174.700 -0.039 0.000 1.031 134 T CA -0.981 61.072 62.100 -0.077 0.000 0.993 134 T CB 1.351 70.168 68.868 -0.085 0.000 1.045 134 T HN 0.787 nan 8.240 nan 0.000 0.454 147 G N 3.669 112.136 108.800 -0.556 0.000 2.179 147 G HA2 -0.253 3.702 3.960 -0.008 0.000 0.220 147 G HA3 -0.253 3.702 3.960 -0.008 0.000 0.220 147 G C 0.467 175.259 174.900 -0.180 0.000 0.990 147 G CA 0.293 45.166 45.100 -0.378 0.000 0.646 147 G HN 0.651 nan 8.290 nan 0.000 0.517 148 D N 0.738 121.060 120.400 -0.130 0.000 2.317 148 D HA 0.168 4.803 4.640 -0.008 0.000 0.211 148 D C 1.144 177.386 176.300 -0.097 0.000 0.966 148 D CA 0.917 54.873 54.000 -0.073 0.000 0.876 148 D CB 0.314 41.100 40.800 -0.025 0.000 0.927 148 D HN 0.699 nan 8.370 nan 0.000 0.519 149 E N -0.556 119.563 120.200 -0.136 0.000 2.336 149 E HA 0.293 4.638 4.350 -0.008 0.000 0.267 149 E C 0.528 177.025 176.600 -0.173 0.000 0.906 149 E CA -0.773 55.541 56.400 -0.143 0.000 0.781 149 E CB 2.412 32.048 29.700 -0.107 0.000 1.261 149 E HN -0.227 nan 8.360 nan 0.000 0.436 150 R N 0.751 121.112 120.500 -0.232 0.000 2.159 150 R HA -0.229 4.107 4.340 -0.008 0.000 0.252 150 R C 1.018 177.292 176.300 -0.044 0.000 1.144 150 R CA 1.998 57.944 56.100 -0.256 0.000 0.961 150 R CB -0.094 29.904 30.300 -0.504 0.000 0.877 150 R HN 0.512 nan 8.270 nan 0.000 0.444 151 Y N 0.390 120.727 120.300 0.061 0.000 2.490 151 Y HA 0.158 4.703 4.550 -0.009 0.000 0.281 151 Y C 0.099 176.159 175.900 0.267 0.000 1.174 151 Y CA -0.045 58.215 58.100 0.267 0.000 1.295 151 Y CB 0.067 38.874 38.460 0.579 0.000 1.062 151 Y HN 0.072 nan 8.280 nan 0.000 0.522 152 E N 1.524 121.759 120.200 0.058 0.000 2.148 152 E HA 0.120 4.466 4.350 -0.008 0.000 0.308 152 E C 0.028 176.362 176.600 -0.443 0.000 1.278 152 E CA -0.100 56.021 56.400 -0.465 0.000 1.368 152 E CB -0.270 28.765 29.700 -1.107 0.000 1.229 152 E HN 0.177 nan 8.360 nan 0.000 0.494 153 T N -2.997 111.632 114.554 0.125 0.000 2.848 153 T HA 0.203 4.548 4.350 -0.008 0.000 0.285 153 T C 1.165 176.094 174.700 0.383 0.000 0.995 153 T CA -0.861 61.380 62.100 0.235 0.000 0.970 153 T CB 1.695 70.681 68.868 0.197 0.000 0.976 153 T HN -0.040 nan 8.240 nan 0.000 0.441 154 V N 2.292 122.433 119.914 0.378 0.000 2.278 154 V HA -0.171 3.944 4.120 -0.008 0.000 0.251 154 V C 2.839 179.053 176.094 0.200 0.000 1.062 154 V CA 1.807 64.273 62.300 0.276 0.000 1.038 154 V CB -0.746 31.183 31.823 0.178 0.000 0.646 154 V HN 0.816 nan 8.190 nan 0.000 0.447 155 K N -0.448 120.064 120.400 0.185 0.000 2.097 155 K HA -0.141 4.174 4.320 -0.008 0.000 0.206 155 K C 1.924 178.639 176.600 0.190 0.000 1.049 155 K CA 1.489 57.868 56.287 0.154 0.000 0.933 155 K CB -0.721 31.861 32.500 0.136 0.000 0.717 155 K HN 0.466 nan 8.250 nan 0.000 0.442 156 F N 1.803 121.812 119.950 0.098 0.000 2.163 156 F HA -0.098 4.424 4.527 -0.008 0.000 0.297 156 F C 1.998 177.845 175.800 0.078 0.000 1.094 156 F CA 1.267 59.313 58.000 0.078 0.000 1.290 156 F CB -0.184 38.876 39.000 0.100 0.000 1.017 156 F HN 0.047 nan 8.300 nan 0.000 0.483 157 Q N 0.628 120.466 119.800 0.064 0.000 2.135 157 Q HA -0.227 4.109 4.340 -0.008 0.000 0.204 157 Q C 2.078 178.024 176.000 -0.090 0.000 0.981 157 Q CA 1.915 57.711 55.803 -0.012 0.000 0.856 157 Q CB -0.507 28.360 28.738 0.216 0.000 0.902 157 Q HN 0.610 nan 8.270 nan 0.000 0.425 158 E N 0.509 120.692 120.200 -0.030 0.000 2.077 158 E HA -0.144 4.201 4.350 -0.008 0.000 0.193 158 E C 2.056 178.602 176.600 -0.091 0.000 0.989 158 E CA 0.792 57.174 56.400 -0.031 0.000 0.800 158 E CB 0.048 29.755 29.700 0.012 0.000 0.746 158 E HN 0.274 nan 8.360 nan 0.000 0.452 159 K N 0.560 120.869 120.400 -0.151 0.000 2.026 159 K HA -0.104 4.211 4.320 -0.008 0.000 0.208 159 K C 2.293 178.712 176.600 -0.301 0.000 1.048 159 K CA 1.098 57.274 56.287 -0.184 0.000 0.929 159 K CB -0.296 32.120 32.500 -0.140 0.000 0.713 159 K HN 0.022 nan 8.250 nan 0.000 0.439 160 V N 2.479 122.062 119.914 -0.552 0.000 2.392 160 V HA -0.253 3.863 4.120 -0.008 0.000 0.249 160 V C 2.508 178.469 176.094 -0.222 0.000 1.059 160 V CA 1.581 63.522 62.300 -0.600 0.000 1.051 160 V CB -0.463 30.777 31.823 -0.972 0.000 0.658 160 V HN 0.299 nan 8.190 nan 0.000 0.455 161 K N 0.243 120.584 120.400 -0.100 0.000 2.009 161 K HA -0.228 4.087 4.320 -0.008 0.000 0.210 161 K C 2.247 178.875 176.600 0.046 0.000 1.049 161 K CA 1.958 58.281 56.287 0.060 0.000 0.929 161 K CB -0.370 32.152 32.500 0.037 0.000 0.714 161 K HN 0.576 nan 8.250 nan 0.000 0.440 162 Q N -0.566 119.222 119.800 -0.021 0.000 2.124 162 Q HA -0.101 4.234 4.340 -0.008 0.000 0.202 162 Q C 2.010 177.985 176.000 -0.042 0.000 0.977 162 Q CA 2.027 57.815 55.803 -0.024 0.000 0.850 162 Q CB -0.096 28.623 28.738 -0.033 0.000 0.901 162 Q HN 0.342 nan 8.270 nan 0.000 0.429 163 T N 0.310 114.811 114.554 -0.088 0.000 2.777 163 T HA -0.114 4.231 4.350 -0.008 0.000 0.266 163 T C 1.288 175.919 174.700 -0.114 0.000 1.040 163 T CA 0.867 62.892 62.100 -0.125 0.000 1.141 163 T CB -0.286 68.456 68.868 -0.211 0.000 0.868 163 T HN 0.147 nan 8.240 nan 0.000 0.444 164 F N 1.522 121.346 119.950 -0.210 0.000 2.126 164 F HA -0.076 4.447 4.527 -0.007 0.000 0.299 164 F C 2.313 177.897 175.800 -0.360 0.000 1.096 164 F CA 0.968 58.784 58.000 -0.307 0.000 1.255 164 F CB -0.420 38.360 39.000 -0.366 0.000 0.997 164 F HN 0.066 nan 8.300 nan 0.000 0.479 165 M N -0.243 119.330 119.600 -0.044 0.000 2.132 165 M HA -0.192 4.283 4.480 -0.008 0.000 0.263 165 M C 2.214 178.479 176.300 -0.058 0.000 1.065 165 M CA 1.471 56.722 55.300 -0.082 0.000 1.122 165 M CB -1.389 31.197 32.600 -0.024 0.000 1.365 165 M HN 0.096 nan 8.290 nan 0.000 0.411 166 K N 0.378 120.754 120.400 -0.040 0.000 2.057 166 K HA -0.182 4.133 4.320 -0.008 0.000 0.207 166 K C 2.043 178.630 176.600 -0.022 0.000 1.049 166 K CA 1.013 57.283 56.287 -0.028 0.000 0.931 166 K CB -0.167 32.317 32.500 -0.027 0.000 0.714 166 K HN 0.126 nan 8.250 nan 0.000 0.440 167 L N 1.573 122.780 121.223 -0.028 0.000 1.976 167 L HA -0.147 4.188 4.340 -0.008 0.000 0.209 167 L C 1.956 178.839 176.870 0.022 0.000 1.071 167 L CA 1.684 56.530 54.840 0.010 0.000 0.746 167 L CB -0.541 41.521 42.059 0.005 0.000 0.890 167 L HN 0.235 nan 8.230 nan 0.000 0.432 168 L N -0.619 120.573 121.223 -0.052 0.000 2.141 168 L HA -0.188 4.147 4.340 -0.008 0.000 0.209 168 L C 2.251 179.082 176.870 -0.064 0.000 1.094 168 L CA 1.444 56.215 54.840 -0.114 0.000 0.763 168 L CB -0.700 41.208 42.059 -0.252 0.000 0.908 168 L HN 0.384 nan 8.230 nan 0.000 0.437 169 D N 0.216 120.588 120.400 -0.047 0.000 2.117 169 D HA -0.183 4.452 4.640 -0.008 0.000 0.197 169 D C 2.186 178.484 176.300 -0.004 0.000 0.987 169 D CA 1.250 55.235 54.000 -0.025 0.000 0.829 169 D CB 0.201 40.989 40.800 -0.020 0.000 0.961 169 D HN 0.107 nan 8.370 nan 0.000 0.460 170 K N 0.018 120.423 120.400 0.010 0.000 2.026 170 K HA -0.126 4.189 4.320 -0.008 0.000 0.208 170 K C 2.064 178.689 176.600 0.041 0.000 1.048 170 K CA 1.089 57.392 56.287 0.027 0.000 0.929 170 K CB -0.028 32.494 32.500 0.037 0.000 0.713 170 K HN 0.176 nan 8.250 nan 0.000 0.439 171 E N 0.842 121.079 120.200 0.060 0.000 2.110 171 E HA -0.141 4.204 4.350 -0.008 0.000 0.193 171 E C 2.056 178.678 176.600 0.038 0.000 0.988 171 E CA 0.955 57.404 56.400 0.080 0.000 0.804 171 E CB -0.184 29.601 29.700 0.142 0.000 0.745 171 E HN 0.373 nan 8.360 nan 0.000 0.458 172 I N 0.671 121.247 120.570 0.010 0.000 2.233 172 I HA -0.209 3.956 4.170 -0.008 0.000 0.243 172 I C 2.496 178.616 176.117 0.005 0.000 1.093 172 I CA 0.854 62.154 61.300 -0.001 0.000 1.380 172 I CB -0.167 37.825 38.000 -0.015 0.000 1.067 172 I HN -0.025 nan 8.210 nan 0.000 0.413 173 R N 0.891 121.395 120.500 0.008 0.000 2.152 173 R HA -0.141 4.194 4.340 -0.008 0.000 0.232 173 R C 1.979 178.287 176.300 0.014 0.000 1.117 173 R CA 0.947 57.052 56.100 0.009 0.000 0.981 173 R CB -0.224 30.081 30.300 0.009 0.000 0.870 173 R HN 0.380 nan 8.270 nan 0.000 0.451 174 K N -0.629 119.783 120.400 0.020 0.000 2.439 174 K HA -0.006 4.309 4.320 -0.008 0.000 0.197 174 K C 0.903 177.514 176.600 0.018 0.000 1.041 174 K CA 0.724 57.025 56.287 0.024 0.000 0.970 174 K CB 0.424 32.945 32.500 0.035 0.000 0.773 174 K HN 0.399 nan 8.250 nan 0.000 0.479 175 G N 2.056 110.864 108.800 0.013 0.000 2.148 175 G HA2 -0.191 3.764 3.960 -0.008 0.000 0.203 175 G HA3 -0.191 3.764 3.960 -0.008 0.000 0.203 175 G C -0.543 174.359 174.900 0.004 0.000 0.993 175 G CA -0.171 44.934 45.100 0.007 0.000 0.661 175 G HN 0.316 nan 8.290 nan 0.000 0.518 176 D N 0.973 121.378 120.400 0.008 0.000 2.344 176 D HA 0.338 4.973 4.640 -0.008 0.000 0.253 176 D C 1.290 177.587 176.300 -0.006 0.000 1.255 176 D CA -0.143 53.859 54.000 0.002 0.000 0.894 176 D CB 0.397 41.208 40.800 0.017 0.000 1.067 176 D HN 0.522 nan 8.370 nan 0.000 0.492 177 E N 1.114 121.307 120.200 -0.011 0.000 2.489 177 E HA -0.056 4.290 4.350 -0.008 0.000 0.193 177 E C 1.414 178.003 176.600 -0.018 0.000 1.057 177 E CA 0.052 56.443 56.400 -0.015 0.000 0.866 177 E CB 0.273 29.964 29.700 -0.015 0.000 0.916 177 E HN 0.424 nan 8.360 nan 0.000 0.500 178 S N 0.245 115.934 115.700 -0.018 0.000 2.593 178 S HA 0.082 4.547 4.470 -0.008 0.000 0.217 178 S C 0.729 175.321 174.600 -0.012 0.000 0.966 178 S CA -0.205 57.985 58.200 -0.017 0.000 0.914 178 S CB -0.208 62.982 63.200 -0.018 0.000 0.776 178 S HN 0.057 nan 8.310 nan 0.000 0.523 179 I N 2.512 123.069 120.570 -0.023 0.000 2.315 179 I HA 0.309 4.475 4.170 -0.008 0.000 0.291 179 I C -0.500 175.602 176.117 -0.024 0.000 1.006 179 I CA -0.179 61.095 61.300 -0.043 0.000 1.265 179 I CB 1.554 39.495 38.000 -0.100 0.000 1.387 179 I HN 0.013 nan 8.210 nan 0.000 0.475 180 T N 6.991 121.542 114.554 -0.005 0.000 2.809 180 T HA 0.528 4.873 4.350 -0.008 0.000 0.284 180 T C -0.051 174.673 174.700 0.041 0.000 0.992 180 T CA -0.405 61.701 62.100 0.009 0.000 0.957 180 T CB 1.184 70.055 68.868 0.004 0.000 0.942 180 T HN 0.262 nan 8.240 nan 0.000 0.439 181 I N 3.391 123.991 120.570 0.051 0.000 2.325 181 I HA 0.314 4.479 4.170 -0.008 0.000 0.291 181 I C -0.268 175.875 176.117 0.043 0.000 1.019 181 I CA -0.749 60.613 61.300 0.103 0.000 1.302 181 I CB 1.065 39.137 38.000 0.120 0.000 1.401 181 I HN 0.257 nan 8.210 nan 0.000 0.485 182 V N 5.707 125.624 119.914 0.005 0.000 2.347 182 V HA 0.165 4.280 4.120 -0.008 0.000 0.280 182 V C 0.124 176.184 176.094 -0.056 0.000 1.021 182 V CA -0.647 61.637 62.300 -0.026 0.000 0.847 182 V CB 1.587 33.388 31.823 -0.037 0.000 0.990 182 V HN 0.645 nan 8.190 nan 0.000 0.444 183 D N 4.152 124.531 120.400 -0.035 0.000 2.317 183 D HA 0.171 4.807 4.640 -0.008 0.000 0.252 183 D C 0.591 176.860 176.300 -0.052 0.000 1.174 183 D CA -0.065 53.908 54.000 -0.046 0.000 0.866 183 D CB 2.029 42.815 40.800 -0.024 0.000 1.127 183 D HN 0.474 nan 8.370 nan 0.000 0.467 184 V N 1.054 120.924 119.914 -0.073 0.000 3.176 184 V HA 0.236 4.351 4.120 -0.008 0.000 0.332 184 V C 0.537 176.597 176.094 -0.056 0.000 1.414 184 V CA -0.481 61.781 62.300 -0.064 0.000 1.133 184 V CB -0.323 31.451 31.823 -0.081 0.000 1.088 184 V HN 0.391 nan 8.190 nan 0.000 0.473 185 T N 2.941 117.464 114.554 -0.051 0.000 2.871 185 T HA 0.122 4.468 4.350 -0.008 0.000 0.296 185 T C 0.899 175.578 174.700 -0.035 0.000 0.998 185 T CA 1.520 63.594 62.100 -0.044 0.000 1.162 185 T CB -0.407 68.441 68.868 -0.035 0.000 0.947 185 T HN 0.815 nan 8.240 nan 0.000 0.536 186 N N 0.450 119.129 118.700 -0.035 0.000 2.778 186 N HA -0.185 4.550 4.740 -0.008 0.000 0.249 186 N C -0.313 175.181 175.510 -0.025 0.000 1.069 186 N CA 0.914 53.948 53.050 -0.028 0.000 0.831 186 N CB -0.682 37.792 38.487 -0.023 0.000 1.142 186 N HN 0.584 nan 8.380 nan 0.000 0.573 187 K N 0.576 120.959 120.400 -0.028 0.000 2.098 187 K HA 0.485 4.800 4.320 -0.008 0.000 0.261 187 K C 0.821 177.407 176.600 -0.024 0.000 0.987 187 K CA -0.190 56.083 56.287 -0.024 0.000 0.916 187 K CB 1.171 33.657 32.500 -0.024 0.000 1.039 187 K HN 0.113 nan 8.250 nan 0.000 0.455 188 G N 1.005 109.793 108.800 -0.019 0.000 2.562 188 G HA2 0.180 4.136 3.960 -0.008 0.000 0.275 188 G HA3 0.180 4.136 3.960 -0.008 0.000 0.275 188 G C 1.071 175.960 174.900 -0.019 0.000 1.196 188 G CA -0.612 44.477 45.100 -0.019 0.000 0.908 188 G HN 0.630 nan 8.290 nan 0.000 0.524 189 I N -0.390 120.169 120.570 -0.019 0.000 2.118 189 I HA -0.291 3.875 4.170 -0.008 0.000 0.241 189 I C 2.911 179.017 176.117 -0.019 0.000 1.070 189 I CA 1.573 62.862 61.300 -0.018 0.000 1.327 189 I CB -0.138 37.852 38.000 -0.018 0.000 1.034 189 I HN 0.524 nan 8.210 nan 0.000 0.405 190 Q N -0.110 119.678 119.800 -0.021 0.000 2.297 190 Q HA -0.208 4.127 4.340 -0.008 0.000 0.204 190 Q C 2.055 178.046 176.000 -0.014 0.000 0.962 190 Q CA 0.996 56.785 55.803 -0.024 0.000 0.879 190 Q CB -0.060 28.661 28.738 -0.027 0.000 0.947 190 Q HN 0.559 nan 8.270 nan 0.000 0.462 191 E N 0.313 120.507 120.200 -0.010 0.000 2.046 191 E HA -0.131 4.214 4.350 -0.008 0.000 0.190 191 E C 1.994 178.596 176.600 0.003 0.000 0.982 191 E CA 0.791 57.190 56.400 -0.003 0.000 0.800 191 E CB 0.294 29.990 29.700 -0.007 0.000 0.756 191 E HN 0.097 nan 8.360 nan 0.000 0.449 192 V N 1.698 121.609 119.914 -0.005 0.000 2.332 192 V HA -0.280 3.836 4.120 -0.008 0.000 0.248 192 V C 2.454 178.558 176.094 0.018 0.000 1.055 192 V CA 2.293 64.592 62.300 -0.002 0.000 1.038 192 V CB -0.696 31.117 31.823 -0.016 0.000 0.651 192 V HN 0.403 nan 8.190 nan 0.000 0.450 193 E N 0.554 120.761 120.200 0.013 0.000 2.085 193 E HA -0.265 4.080 4.350 -0.008 0.000 0.194 193 E C 2.172 178.812 176.600 0.067 0.000 0.994 193 E CA 1.595 58.008 56.400 0.023 0.000 0.801 193 E CB -0.232 29.453 29.700 -0.025 0.000 0.743 193 E HN 0.578 nan 8.360 nan 0.000 0.453 194 A N 0.923 123.776 122.820 0.054 0.000 1.898 194 A HA -0.086 4.229 4.320 -0.008 0.000 0.216 194 A C 2.214 179.872 177.584 0.124 0.000 1.181 194 A CA 0.972 53.066 52.037 0.096 0.000 0.620 194 A CB -0.535 18.497 19.000 0.054 0.000 0.819 194 A HN 0.312 nan 8.150 nan 0.000 0.442 195 L N -0.552 120.716 121.223 0.076 0.000 2.083 195 L HA -0.160 4.175 4.340 -0.008 0.000 0.209 195 L C 2.459 179.375 176.870 0.076 0.000 1.083 195 L CA 1.115 55.990 54.840 0.058 0.000 0.752 195 L CB -0.497 41.578 42.059 0.027 0.000 0.899 195 L HN 0.374 nan 8.230 nan 0.000 0.433 196 I N -1.308 119.322 120.570 0.100 0.000 2.202 196 I HA -0.338 3.827 4.170 -0.008 0.000 0.242 196 I C 2.457 178.684 176.117 0.183 0.000 1.091 196 I CA 1.534 62.904 61.300 0.116 0.000 1.368 196 I CB -0.394 37.677 38.000 0.118 0.000 1.058 196 I HN 0.499 nan 8.210 nan 0.000 0.410 197 W N 1.878 123.174 121.300 -0.007 0.000 2.363 197 W HA -0.250 4.405 4.660 -0.008 0.000 0.296 197 W C 2.392 178.907 176.519 -0.006 0.000 1.212 197 W CA 1.324 58.666 57.345 -0.005 0.000 1.260 197 W CB -0.088 29.368 29.460 -0.006 0.000 1.131 197 W HN 0.261 nan 8.180 nan 0.000 0.530 198 Q N 0.021 119.872 119.800 0.085 0.000 2.181 198 Q HA -0.226 4.109 4.340 -0.008 0.000 0.205 198 Q C 2.044 177.983 176.000 -0.102 0.000 0.980 198 Q CA 2.067 57.851 55.803 -0.031 0.000 0.862 198 Q CB -0.250 28.502 28.738 0.022 0.000 0.905 198 Q HN 0.409 nan 8.270 nan 0.000 0.429 199 I N -1.269 119.258 120.570 -0.073 0.000 2.585 199 I HA -0.147 4.018 4.170 -0.008 0.000 0.254 199 I C 1.958 177.994 176.117 -0.134 0.000 1.129 199 I CA 0.268 61.520 61.300 -0.080 0.000 1.455 199 I CB 0.080 38.060 38.000 -0.032 0.000 1.111 199 I HN -0.013 nan 8.210 nan 0.000 0.433 200 V N 0.695 120.511 119.914 -0.163 0.000 2.270 200 V HA -0.227 3.888 4.120 -0.008 0.000 0.245 200 V C 2.592 178.433 176.094 -0.422 0.000 1.043 200 V CA 1.759 63.928 62.300 -0.218 0.000 1.014 200 V CB -0.563 31.201 31.823 -0.100 0.000 0.645 200 V HN 0.408 nan 8.190 nan 0.000 0.447 201 E N 0.245 119.973 120.200 -0.787 0.000 2.065 201 E HA -0.229 4.116 4.350 -0.008 0.000 0.201 201 E C 0.239 176.589 176.600 -0.416 0.000 1.016 201 E CA 2.439 58.313 56.400 -0.876 0.000 0.818 201 E CB -1.443 27.533 29.700 -1.206 0.000 0.749 201 E HN 0.429 nan 8.360 nan 0.000 0.453 202 P HA -0.127 nan 4.420 nan 0.000 0.216 202 P C 1.738 178.949 177.300 -0.147 0.000 1.153 202 P CA 1.204 64.197 63.100 -0.178 0.000 0.858 202 P CB -0.009 31.608 31.700 -0.137 0.000 0.789 203 V N -0.751 119.069 119.914 -0.157 0.000 2.427 203 V HA -0.199 3.916 4.120 -0.008 0.000 0.248 203 V C 2.369 178.394 176.094 -0.115 0.000 1.051 203 V CA 1.540 63.769 62.300 -0.119 0.000 1.048 203 V CB -1.208 30.554 31.823 -0.103 0.000 0.666 203 V HN 0.082 nan 8.190 nan 0.000 0.456 204 L N -0.299 120.834 121.223 -0.150 0.000 2.141 204 L HA -0.100 4.235 4.340 -0.008 0.000 0.209 204 L C 2.446 179.268 176.870 -0.081 0.000 1.094 204 L CA 1.266 56.040 54.840 -0.111 0.000 0.763 204 L CB -0.573 41.408 42.059 -0.131 0.000 0.908 204 L HN 0.267 nan 8.230 nan 0.000 0.437 205 S N -1.271 114.373 115.700 -0.095 0.000 2.481 205 S HA -0.040 4.426 4.470 -0.008 0.000 0.231 205 S C 0.935 175.518 174.600 -0.028 0.000 0.996 205 S CA 0.422 58.589 58.200 -0.055 0.000 0.942 205 S CB -0.181 62.979 63.200 -0.066 0.000 0.768 205 S HN 0.361 nan 8.310 nan 0.000 0.520 206 T N 2.842 117.372 114.554 -0.040 0.000 2.814 206 T HA 0.030 4.376 4.350 -0.008 0.000 0.297 206 T C -0.088 174.615 174.700 0.005 0.000 0.956 206 T CA -0.149 61.941 62.100 -0.017 0.000 1.123 206 T CB 0.189 69.031 68.868 -0.042 0.000 0.902 206 T HN 0.293 nan 8.240 nan 0.000 0.528 207 H N 4.654 123.696 119.070 -0.047 0.000 2.767 207 H HA 0.282 4.833 4.556 -0.008 0.000 0.316 207 H C -0.639 174.656 175.328 -0.055 0.000 1.059 207 H CA -0.197 55.825 56.048 -0.043 0.000 1.461 207 H CB 0.202 29.944 29.762 -0.035 0.000 1.475 207 H HN 0.515 nan 8.280 nan 0.000 0.531 208 I N 5.369 125.595 120.570 -0.573 0.000 2.406 208 I HA 0.031 4.196 4.170 -0.008 0.000 0.290 208 I C -0.023 175.740 176.117 -0.590 0.000 0.999 208 I CA -0.897 60.133 61.300 -0.450 0.000 1.124 208 I CB 1.581 39.389 38.000 -0.319 0.000 1.289 208 I HN 0.532 nan 8.210 nan 0.000 0.441 209 D N 5.051 125.247 120.400 -0.341 0.000 2.458 209 D HA -0.045 4.590 4.640 -0.008 0.000 0.243 209 D C 1.289 177.494 176.300 -0.158 0.000 1.146 209 D CA 0.428 54.332 54.000 -0.160 0.000 0.877 209 D CB 0.867 41.656 40.800 -0.018 0.000 1.176 209 D HN 0.562 nan 8.370 nan 0.000 0.461 210 H N 1.814 120.781 119.070 -0.172 0.000 2.437 210 H HA -0.176 4.375 4.556 -0.008 0.000 0.296 210 H C 1.196 176.463 175.328 -0.103 0.000 1.121 210 H CA 1.643 57.615 56.048 -0.126 0.000 1.255 210 H CB 0.664 30.414 29.762 -0.019 0.000 1.366 210 H HN 0.551 nan 8.280 nan 0.000 0.512 211 D N -0.366 120.044 120.400 0.017 0.000 2.355 211 D HA -0.068 4.568 4.640 -0.008 0.000 0.206 211 D C 0.933 177.238 176.300 0.009 0.000 1.010 211 D CA -0.039 54.003 54.000 0.070 0.000 0.875 211 D CB 0.085 40.953 40.800 0.114 0.000 0.966 211 D HN -0.005 nan 8.370 nan 0.000 0.512 212 K N 0.634 120.935 120.400 -0.166 0.000 2.383 212 K HA 0.183 4.498 4.320 -0.008 0.000 0.286 212 K C -1.488 174.854 176.600 -0.429 0.000 1.051 212 K CA -0.043 56.139 56.287 -0.175 0.000 0.974 212 K CB 0.056 32.461 32.500 -0.159 0.000 0.968 212 K HN -0.083 nan 8.250 nan 0.000 0.475 213 F N 0.505 120.396 119.950 -0.099 0.000 2.619 213 F HA 0.265 4.788 4.527 -0.007 0.000 0.308 213 F C 0.145 175.650 175.800 -0.493 0.000 1.097 213 F CA -0.529 57.274 58.000 -0.328 0.000 0.953 213 F CB 2.246 40.995 39.000 -0.418 0.000 1.287 213 F HN 0.307 nan 8.300 nan 0.000 0.446 214 S N 1.470 116.930 115.700 -0.400 0.000 2.681 214 S HA 0.846 5.311 4.470 -0.008 0.000 0.299 214 S C -1.405 172.730 174.600 -0.775 0.000 1.113 214 S CA -0.463 57.511 58.200 -0.377 0.000 1.013 214 S CB 1.169 64.244 63.200 -0.207 0.000 1.076 214 S HN 0.356 nan 8.310 nan 0.000 0.534 215 F N 0.056 119.979 119.950 -0.045 0.000 2.613 215 F HA 0.548 5.070 4.527 -0.008 0.000 0.310 215 F C -0.383 175.351 175.800 -0.111 0.000 1.085 215 F CA -0.993 56.979 58.000 -0.047 0.000 0.945 215 F CB 0.846 39.867 39.000 0.034 0.000 1.298 215 F HN 0.424 nan 8.300 nan 0.000 0.455 216 F N 0.000 120.056 119.950 0.177 0.000 2.286 216 F HA 0.000 4.523 4.527 -0.007 0.000 0.279 216 F CA 0.000 58.038 58.000 0.063 0.000 1.383 216 F CB 0.000 38.965 39.000 -0.058 0.000 1.145 216 F HN 0.000 nan 8.300 nan 0.000 0.574