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 1qfe_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTVTVKNLI IGEGMPKIIV SLMGRDINSV KAEALAYREA TFDILEWRVD DATA SEQUENCE HFMDIASTQS VLTAARVIRD AMPDIPLLFT FRSAKEGGEQ TITTQHYLTL DATA SEQUENCE NRAAIDSGLV DMIDLELFTG DADVKATVDY AHAHNVYVVM SNHDFHQTPS DATA SEQUENCE AEEMVSRLRK MQALGADIPK IAVMPQSKHD VLTLLTATLE MQQHYADRPV DATA SEQUENCE ITMSMAKEGV ISRLAGEVFG SAATFGAVKQ ASAPGQIAVN DLRSVLMILH DATA SEQUENCE NA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 K N 1.570 121.964 120.400 -0.011 0.000 2.126 2 K HA 0.776 5.096 4.320 0.001 0.000 0.257 2 K C -0.659 175.920 176.600 -0.035 0.000 1.007 2 K CA 0.430 56.704 56.287 -0.021 0.000 0.928 2 K CB 1.286 33.774 32.500 -0.020 0.000 1.013 2 K HN 0.829 nan 8.250 nan 0.000 0.473 3 T N -1.549 112.975 114.554 -0.049 0.000 2.940 3 T HA 0.663 5.014 4.350 0.001 0.000 0.288 3 T C -0.822 173.808 174.700 -0.115 0.000 1.045 3 T CA -0.953 61.106 62.100 -0.068 0.000 1.018 3 T CB 1.374 70.209 68.868 -0.055 0.000 1.151 3 T HN 0.129 nan 8.240 nan 0.000 0.529 4 V N 1.682 121.499 119.914 -0.161 0.000 2.443 4 V HA 0.444 4.565 4.120 0.001 0.000 0.293 4 V C -0.144 175.808 176.094 -0.237 0.000 1.021 4 V CA -0.711 61.405 62.300 -0.307 0.000 0.848 4 V CB 1.649 33.226 31.823 -0.409 0.000 0.998 4 V HN 1.142 nan 8.190 nan 0.000 0.424 5 T N 4.933 119.375 114.554 -0.187 0.000 2.762 5 T HA 0.440 4.791 4.350 0.001 0.000 0.303 5 T C -0.155 174.550 174.700 0.008 0.000 0.977 5 T CA -0.252 61.808 62.100 -0.067 0.000 0.961 5 T CB 0.942 69.801 68.868 -0.016 0.000 0.944 5 T HN 0.332 nan 8.240 nan 0.000 0.481 6 V N 5.722 125.650 119.914 0.024 0.000 2.347 6 V HA 0.402 4.523 4.120 0.001 0.000 0.280 6 V C 0.838 176.982 176.094 0.085 0.000 1.021 6 V CA -0.761 61.614 62.300 0.125 0.000 0.847 6 V CB 0.654 32.547 31.823 0.117 0.000 0.990 6 V HN 0.890 nan 8.190 nan 0.000 0.444 7 K N 3.005 123.461 120.400 0.093 0.000 1.751 7 K HA -0.282 4.038 4.320 0.001 0.000 0.134 7 K C 0.583 177.205 176.600 0.036 0.000 1.167 7 K CA 1.668 57.989 56.287 0.056 0.000 0.330 7 K CB -0.783 31.746 32.500 0.048 0.000 0.663 7 K HN 0.642 nan 8.250 nan 0.000 0.817 8 N N 1.037 119.750 118.700 0.021 0.000 2.280 8 N HA 0.100 4.840 4.740 0.001 0.000 0.192 8 N C -0.345 175.165 175.510 -0.000 0.000 1.109 8 N CA 0.131 53.186 53.050 0.008 0.000 0.855 8 N CB -0.003 38.484 38.487 -0.000 0.000 0.974 8 N HN 0.153 nan 8.380 nan 0.000 0.482 9 L N 1.382 122.607 121.223 0.003 0.000 2.289 9 L HA 0.459 4.799 4.340 0.001 0.000 0.285 9 L C -0.467 176.391 176.870 -0.021 0.000 1.049 9 L CA -0.301 54.534 54.840 -0.010 0.000 0.804 9 L CB 0.930 42.987 42.059 -0.003 0.000 1.195 9 L HN -0.069 nan 8.230 nan 0.000 0.428 10 I N 6.287 126.838 120.570 -0.031 0.000 2.330 10 I HA 0.343 4.514 4.170 0.001 0.000 0.289 10 I C -0.371 175.715 176.117 -0.052 0.000 1.001 10 I CA -0.355 60.919 61.300 -0.043 0.000 1.193 10 I CB 1.083 39.062 38.000 -0.036 0.000 1.345 10 I HN 0.452 nan 8.210 nan 0.000 0.461 11 I N 5.510 126.039 120.570 -0.067 0.000 2.353 11 I HA 0.419 4.589 4.170 0.001 0.000 0.293 11 I C 1.095 177.176 176.117 -0.060 0.000 0.992 11 I CA -0.001 61.260 61.300 -0.064 0.000 1.268 11 I CB 1.417 39.372 38.000 -0.075 0.000 1.387 11 I HN 0.918 nan 8.210 nan 0.000 0.478 12 G N 4.149 112.921 108.800 -0.046 0.000 2.159 12 G HA2 -0.213 3.748 3.960 0.001 0.000 0.227 12 G HA3 -0.213 3.748 3.960 0.001 0.000 0.227 12 G C -0.140 174.740 174.900 -0.033 0.000 0.986 12 G CA -0.270 44.809 45.100 -0.036 0.000 0.651 12 G HN 0.679 nan 8.290 nan 0.000 0.523 13 E N -0.534 119.644 120.200 -0.038 0.000 2.275 13 E HA 0.540 4.891 4.350 0.001 0.000 0.270 13 E C 0.747 177.322 176.600 -0.042 0.000 0.882 13 E CA 0.293 56.675 56.400 -0.031 0.000 0.758 13 E CB 1.290 30.974 29.700 -0.028 0.000 1.195 13 E HN 1.616 nan 8.360 nan 0.000 0.419 14 G N 3.418 112.200 108.800 -0.031 0.000 2.512 14 G HA2 -0.303 3.658 3.960 0.001 0.000 0.240 14 G HA3 -0.303 3.658 3.960 0.001 0.000 0.240 14 G C -0.129 174.683 174.900 -0.146 0.000 1.246 14 G CA -0.108 44.954 45.100 -0.064 0.000 0.919 14 G HN 0.630 nan 8.290 nan 0.000 0.577 15 M N 2.055 121.456 119.600 -0.332 0.000 2.238 15 M HA 0.410 4.891 4.480 0.001 0.000 0.347 15 M C -1.923 174.277 176.300 -0.165 0.000 1.173 15 M CA -1.150 53.942 55.300 -0.348 0.000 1.147 15 M CB 0.775 33.074 32.600 -0.503 0.000 1.547 15 M HN 0.328 nan 8.290 nan 0.000 0.455 16 P HA 0.001 nan 4.420 nan 0.000 0.266 16 P C -1.296 175.961 177.300 -0.071 0.000 1.195 16 P CA 0.146 63.207 63.100 -0.065 0.000 0.768 16 P CB 0.368 32.047 31.700 -0.034 0.000 0.838 17 K N 3.120 123.481 120.400 -0.065 0.000 2.270 17 K HA 0.324 4.644 4.320 0.001 0.000 0.276 17 K C 0.310 176.863 176.600 -0.079 0.000 1.023 17 K CA -0.195 56.052 56.287 -0.066 0.000 0.955 17 K CB 0.430 32.894 32.500 -0.060 0.000 0.975 17 K HN 0.438 nan 8.250 nan 0.000 0.471 18 I N 4.245 124.779 120.570 -0.059 0.000 2.342 18 I HA 0.285 4.456 4.170 0.001 0.000 0.291 18 I C 0.247 176.299 176.117 -0.109 0.000 1.010 18 I CA -0.520 60.740 61.300 -0.067 0.000 1.308 18 I CB 0.558 38.560 38.000 0.003 0.000 1.400 18 I HN 0.266 nan 8.210 nan 0.000 0.488 19 I N 7.023 127.406 120.570 -0.312 0.000 2.433 19 I HA 0.457 4.628 4.170 0.001 0.000 0.292 19 I C -0.297 175.589 176.117 -0.386 0.000 1.001 19 I CA -0.960 60.054 61.300 -0.477 0.000 1.119 19 I CB 1.987 39.337 38.000 -1.084 0.000 1.289 19 I HN 0.300 nan 8.210 nan 0.000 0.438 20 V N 1.525 121.263 119.914 -0.294 0.000 2.864 20 V HA 0.648 4.768 4.120 0.001 0.000 0.314 20 V C -0.197 175.889 176.094 -0.014 0.000 1.073 20 V CA -0.447 61.748 62.300 -0.175 0.000 0.956 20 V CB 1.796 33.353 31.823 -0.442 0.000 1.023 20 V HN 0.689 nan 8.190 nan 0.000 0.435 21 S N 3.775 119.561 115.700 0.143 0.000 2.462 21 S HA 0.665 5.136 4.470 0.001 0.000 0.294 21 S C -0.489 174.200 174.600 0.148 0.000 1.144 21 S CA -0.454 57.835 58.200 0.147 0.000 1.088 21 S CB 1.256 64.522 63.200 0.110 0.000 1.009 21 S HN 0.898 nan 8.310 nan 0.000 0.484 22 L N 4.215 125.461 121.223 0.040 0.000 2.295 22 L HA 0.601 4.942 4.340 0.001 0.000 0.285 22 L C -1.135 175.719 176.870 -0.026 0.000 1.035 22 L CA -0.474 54.258 54.840 -0.179 0.000 0.806 22 L CB 0.644 42.486 42.059 -0.361 0.000 1.214 22 L HN 0.678 nan 8.230 nan 0.000 0.426 23 M N 5.546 125.092 119.600 -0.092 0.000 2.035 23 M HA 0.436 4.917 4.480 0.001 0.000 0.286 23 M C -0.246 176.078 176.300 0.040 0.000 0.907 23 M CA -0.234 55.008 55.300 -0.097 0.000 0.935 23 M CB 1.714 34.053 32.600 -0.436 0.000 1.557 23 M HN 0.618 nan 8.290 nan 0.000 0.426 24 G N 1.009 109.928 108.800 0.198 0.000 2.513 24 G HA2 0.542 4.503 3.960 0.001 0.000 0.317 24 G HA3 0.542 4.503 3.960 0.001 0.000 0.317 24 G C 0.120 175.222 174.900 0.336 0.000 1.277 24 G CA -0.486 44.743 45.100 0.215 0.000 0.955 24 G HN 0.630 nan 8.290 nan 0.000 0.484 25 R N 0.033 120.659 120.500 0.210 0.000 2.115 25 R HA 0.119 4.460 4.340 0.001 0.000 0.230 25 R C 0.411 176.737 176.300 0.044 0.000 1.111 25 R CA 1.643 57.822 56.100 0.130 0.000 0.976 25 R CB 0.009 30.345 30.300 0.060 0.000 0.870 25 R HN 0.842 nan 8.270 nan 0.000 0.445 26 D N -3.777 116.711 120.400 0.147 0.000 2.677 26 D HA 0.149 4.790 4.640 0.001 0.000 0.298 26 D C 0.600 177.114 176.300 0.357 0.000 1.250 26 D CA -0.721 53.350 54.000 0.120 0.000 0.888 26 D CB 0.044 40.841 40.800 -0.005 0.000 1.397 26 D HN -0.184 nan 8.370 nan 0.000 0.461 27 I N -0.213 120.576 120.570 0.364 0.000 2.248 27 I HA -0.253 3.918 4.170 0.001 0.000 0.248 27 I C 1.482 177.663 176.117 0.107 0.000 1.107 27 I CA 1.077 62.522 61.300 0.243 0.000 1.373 27 I CB -0.478 37.638 38.000 0.193 0.000 1.055 27 I HN 0.365 nan 8.210 nan 0.000 0.418 28 N N 0.458 119.210 118.700 0.087 0.000 2.142 28 N HA -0.101 4.640 4.740 0.001 0.000 0.186 28 N C 2.053 177.587 175.510 0.039 0.000 1.023 28 N CA 1.319 54.397 53.050 0.047 0.000 0.852 28 N CB -0.226 38.284 38.487 0.038 0.000 0.998 28 N HN 0.225 nan 8.380 nan 0.000 0.424 29 S N 0.625 116.362 115.700 0.061 0.000 2.345 29 S HA -0.047 4.424 4.470 0.001 0.000 0.220 29 S C 2.290 176.901 174.600 0.018 0.000 1.031 29 S CA 0.718 58.948 58.200 0.051 0.000 0.996 29 S CB -0.381 62.868 63.200 0.082 0.000 0.882 29 S HN 0.052 nan 8.310 nan 0.000 0.445 30 V N 2.219 122.155 119.914 0.035 0.000 2.324 30 V HA -0.260 3.861 4.120 0.001 0.000 0.250 30 V C 2.425 178.435 176.094 -0.140 0.000 1.060 30 V CA 1.999 64.247 62.300 -0.087 0.000 1.042 30 V CB -0.563 31.170 31.823 -0.150 0.000 0.650 30 V HN 0.444 nan 8.190 nan 0.000 0.450 31 K N -0.135 120.218 120.400 -0.080 0.000 2.057 31 K HA -0.156 4.164 4.320 0.001 0.000 0.207 31 K C 2.192 178.761 176.600 -0.051 0.000 1.049 31 K CA 1.516 57.761 56.287 -0.071 0.000 0.931 31 K CB -0.306 32.173 32.500 -0.034 0.000 0.714 31 K HN 0.441 nan 8.250 nan 0.000 0.440 32 A N 1.290 124.093 122.820 -0.028 0.000 1.898 32 A HA -0.130 4.191 4.320 0.001 0.000 0.216 32 A C 1.868 179.445 177.584 -0.012 0.000 1.181 32 A CA 1.372 53.405 52.037 -0.007 0.000 0.620 32 A CB -0.355 18.651 19.000 0.010 0.000 0.819 32 A HN 0.314 nan 8.150 nan 0.000 0.442 33 E N 0.085 120.249 120.200 -0.060 0.000 2.106 33 E HA -0.097 4.253 4.350 0.001 0.000 0.192 33 E C 2.289 178.774 176.600 -0.192 0.000 0.984 33 E CA 1.192 57.515 56.400 -0.128 0.000 0.806 33 E CB -0.607 28.935 29.700 -0.264 0.000 0.750 33 E HN 0.569 nan 8.360 nan 0.000 0.458 34 A N 1.061 123.769 122.820 -0.188 0.000 1.972 34 A HA -0.101 4.220 4.320 0.001 0.000 0.219 34 A C 2.308 179.902 177.584 0.016 0.000 1.169 34 A CA 0.920 52.879 52.037 -0.129 0.000 0.635 34 A CB -0.517 18.393 19.000 -0.150 0.000 0.810 34 A HN 0.170 nan 8.150 nan 0.000 0.446 35 L N -1.345 119.890 121.223 0.020 0.000 2.270 35 L HA -0.017 4.324 4.340 0.001 0.000 0.210 35 L C 2.939 179.868 176.870 0.098 0.000 1.104 35 L CA 0.747 55.617 54.840 0.049 0.000 0.804 35 L CB -0.473 41.602 42.059 0.025 0.000 0.937 35 L HN 0.394 nan 8.230 nan 0.000 0.450 36 A N -0.599 122.302 122.820 0.135 0.000 1.897 36 A HA -0.181 4.140 4.320 0.001 0.000 0.215 36 A C 1.989 179.742 177.584 0.283 0.000 1.181 36 A CA 1.061 53.209 52.037 0.185 0.000 0.620 36 A CB -0.671 18.451 19.000 0.202 0.000 0.821 36 A HN 0.306 nan 8.150 nan 0.000 0.443 37 Y N 0.374 120.729 120.300 0.092 0.000 2.403 37 Y HA -0.085 4.466 4.550 0.001 0.000 0.291 37 Y C 2.402 178.443 175.900 0.234 0.000 1.143 37 Y CA 0.774 58.989 58.100 0.192 0.000 1.257 37 Y CB -0.442 38.129 38.460 0.184 0.000 0.984 37 Y HN 0.292 nan 8.280 nan 0.000 0.550 38 R N 0.137 120.793 120.500 0.260 0.000 2.193 38 R HA -0.144 4.197 4.340 0.001 0.000 0.229 38 R C 1.179 177.504 176.300 0.042 0.000 1.110 38 R CA 1.263 57.434 56.100 0.117 0.000 0.988 38 R CB -0.187 30.157 30.300 0.072 0.000 0.871 38 R HN 0.473 nan 8.270 nan 0.000 0.458 39 E N -0.112 120.127 120.200 0.065 0.000 2.437 39 E HA 0.151 4.502 4.350 0.001 0.000 0.189 39 E C -0.373 176.231 176.600 0.007 0.000 1.054 39 E CA -0.322 56.092 56.400 0.022 0.000 0.874 39 E CB 0.822 30.540 29.700 0.030 0.000 1.011 39 E HN 0.208 nan 8.360 nan 0.000 0.474 40 A N 0.620 123.454 122.820 0.024 0.000 2.356 40 A HA 0.553 4.874 4.320 0.001 0.000 0.323 40 A C -0.208 177.316 177.584 -0.101 0.000 1.119 40 A CA -0.565 51.490 52.037 0.030 0.000 0.790 40 A CB 1.374 20.445 19.000 0.119 0.000 1.273 40 A HN -0.023 nan 8.150 nan 0.000 0.452 41 T N 2.234 116.748 114.554 -0.066 0.000 2.758 41 T HA 0.644 4.995 4.350 0.001 0.000 0.285 41 T C -0.838 173.832 174.700 -0.050 0.000 0.981 41 T CA 0.129 62.122 62.100 -0.178 0.000 0.965 41 T CB -0.356 68.451 68.868 -0.102 0.000 0.927 41 T HN 0.695 nan 8.240 nan 0.000 0.448 42 F N 0.004 119.927 119.950 -0.045 0.000 2.741 42 F HA 0.597 5.125 4.527 0.001 0.000 0.313 42 F C -0.158 175.617 175.800 -0.041 0.000 1.153 42 F CA -1.291 56.678 58.000 -0.052 0.000 0.931 42 F CB 0.822 39.789 39.000 -0.055 0.000 1.335 42 F HN 0.252 nan 8.300 nan 0.000 0.460 43 D N 0.547 121.064 120.400 0.194 0.000 2.394 43 D HA 0.289 4.930 4.640 0.001 0.000 0.226 43 D C 0.249 176.648 176.300 0.165 0.000 0.990 43 D CA 1.261 55.316 54.000 0.092 0.000 0.902 43 D CB 1.243 42.056 40.800 0.021 0.000 1.038 43 D HN 0.331 nan 8.370 nan 0.000 0.499 44 I N 1.261 121.956 120.570 0.207 0.000 2.582 44 I HA 0.234 4.405 4.170 0.001 0.000 0.292 44 I C -1.177 175.015 176.117 0.126 0.000 1.066 44 I CA -1.012 60.374 61.300 0.144 0.000 1.053 44 I CB 3.019 41.029 38.000 0.016 0.000 1.241 44 I HN -0.208 nan 8.210 nan 0.000 0.421 45 L N 5.979 127.287 121.223 0.141 0.000 2.296 45 L HA 0.465 4.806 4.340 0.001 0.000 0.286 45 L C -0.315 176.600 176.870 0.074 0.000 1.023 45 L CA 0.101 54.958 54.840 0.030 0.000 0.812 45 L CB 1.330 43.472 42.059 0.138 0.000 1.223 45 L HN 0.617 nan 8.230 nan 0.000 0.421 46 E N 4.631 124.872 120.200 0.069 0.000 2.145 46 E HA 0.155 4.505 4.350 0.001 0.000 0.270 46 E C -1.830 174.874 176.600 0.174 0.000 0.906 46 E CA -0.783 55.708 56.400 0.151 0.000 0.761 46 E CB 0.804 30.644 29.700 0.232 0.000 1.116 46 E HN 0.657 nan 8.360 nan 0.000 0.408 47 W N 6.348 127.617 121.300 -0.051 0.000 2.332 47 W HA 0.289 4.950 4.660 0.001 0.000 0.306 47 W C -0.697 175.715 176.519 -0.179 0.000 1.149 47 W CA -1.274 55.994 57.345 -0.128 0.000 1.271 47 W CB 0.774 30.153 29.460 -0.135 0.000 1.243 47 W HN 0.435 nan 8.180 nan 0.000 0.459 48 R N 6.033 126.423 120.500 -0.184 0.000 2.419 48 R HA 0.107 4.448 4.340 0.001 0.000 0.305 48 R C 0.873 176.799 176.300 -0.623 0.000 1.242 48 R CA -0.117 55.771 56.100 -0.354 0.000 1.105 48 R CB 0.221 30.410 30.300 -0.185 0.000 1.116 48 R HN 0.547 nan 8.270 nan 0.000 0.523 49 V N 1.842 121.136 119.914 -1.034 0.000 2.594 49 V HA -0.246 3.875 4.120 0.001 0.000 0.253 49 V C 1.922 177.787 176.094 -0.380 0.000 1.069 49 V CA 2.076 63.742 62.300 -1.057 0.000 1.082 49 V CB -0.435 30.701 31.823 -1.144 0.000 0.680 49 V HN 0.639 nan 8.190 nan 0.000 0.469 50 D N -0.837 119.216 120.400 -0.579 0.000 2.351 50 D HA -0.236 4.404 4.640 0.001 0.000 0.216 50 D C 1.656 177.809 176.300 -0.245 0.000 0.968 50 D CA 1.174 54.779 54.000 -0.658 0.000 0.899 50 D CB -0.459 39.670 40.800 -1.117 0.000 0.907 50 D HN 0.579 nan 8.370 nan 0.000 0.514 51 H N -1.057 117.908 119.070 -0.174 0.000 2.544 51 H HA 0.056 4.612 4.556 0.001 0.000 0.269 51 H C 0.005 175.395 175.328 0.104 0.000 0.970 51 H CA -0.219 55.807 56.048 -0.036 0.000 1.219 51 H CB 0.172 29.927 29.762 -0.012 0.000 1.421 51 H HN 0.088 nan 8.280 nan 0.000 0.555 52 F N 1.915 121.915 119.950 0.082 0.000 2.504 52 F HA -0.001 4.526 4.527 0.001 0.000 0.369 52 F C 1.204 177.068 175.800 0.107 0.000 1.082 52 F CA -0.337 57.749 58.000 0.144 0.000 1.216 52 F CB 0.765 39.877 39.000 0.186 0.000 1.108 52 F HN -0.075 nan 8.300 nan 0.000 0.554 53 M N 3.109 122.521 119.600 -0.313 0.000 2.595 53 M HA -0.027 4.454 4.480 0.001 0.000 0.248 53 M C 0.725 176.848 176.300 -0.295 0.000 1.119 53 M CA 0.692 55.850 55.300 -0.236 0.000 1.079 53 M CB -0.592 31.910 32.600 -0.163 0.000 1.472 53 M HN 0.500 nan 8.290 nan 0.000 0.501 54 D N 1.180 121.193 120.400 -0.645 0.000 2.722 54 D HA 0.153 4.794 4.640 0.001 0.000 0.239 54 D C 1.509 177.874 176.300 0.108 0.000 1.249 54 D CA -0.020 53.801 54.000 -0.298 0.000 0.830 54 D CB -0.023 40.556 40.800 -0.368 0.000 1.025 54 D HN 0.419 nan 8.370 nan 0.000 0.486 55 I N -2.765 117.932 120.570 0.213 0.000 2.916 55 I HA -0.053 4.118 4.170 0.001 0.000 0.267 55 I C 1.947 178.280 176.117 0.360 0.000 1.263 55 I CA 0.491 62.006 61.300 0.359 0.000 1.471 55 I CB -0.219 37.974 38.000 0.323 0.000 1.089 55 I HN -0.072 nan 8.210 nan 0.000 0.468 56 A N 0.749 123.702 122.820 0.221 0.000 2.019 56 A HA -0.077 4.243 4.320 0.001 0.000 0.219 56 A C 1.693 179.350 177.584 0.122 0.000 1.164 56 A CA 1.310 53.417 52.037 0.116 0.000 0.644 56 A CB -0.402 18.610 19.000 0.019 0.000 0.805 56 A HN 0.498 nan 8.150 nan 0.000 0.449 57 S N -0.924 114.880 115.700 0.174 0.000 2.438 57 S HA 0.365 4.836 4.470 0.001 0.000 0.316 57 S C 1.005 175.733 174.600 0.213 0.000 1.084 57 S CA 0.001 58.298 58.200 0.161 0.000 1.107 57 S CB 0.809 64.089 63.200 0.133 0.000 0.981 57 S HN 0.356 nan 8.310 nan 0.000 0.466 58 T N 4.225 118.888 114.554 0.180 0.000 2.833 58 T HA -0.149 4.202 4.350 0.001 0.000 0.269 58 T C 1.789 176.570 174.700 0.136 0.000 1.054 58 T CA 1.812 64.004 62.100 0.153 0.000 1.135 58 T CB -0.269 68.661 68.868 0.103 0.000 0.869 58 T HN 0.724 nan 8.240 nan 0.000 0.466 59 Q N 1.052 120.925 119.800 0.121 0.000 2.119 59 Q HA -0.033 4.307 4.340 0.001 0.000 0.201 59 Q C 2.381 178.468 176.000 0.146 0.000 0.972 59 Q CA 1.579 57.446 55.803 0.106 0.000 0.847 59 Q CB -0.390 28.398 28.738 0.082 0.000 0.903 59 Q HN 0.374 nan 8.270 nan 0.000 0.433 60 S N -0.903 114.922 115.700 0.209 0.000 2.355 60 S HA -0.104 4.367 4.470 0.001 0.000 0.222 60 S C 1.881 176.687 174.600 0.344 0.000 1.031 60 S CA 1.186 59.573 58.200 0.312 0.000 0.993 60 S CB -0.357 63.083 63.200 0.401 0.000 0.859 60 S HN 0.275 nan 8.310 nan 0.000 0.453 61 V N 2.359 122.484 119.914 0.351 0.000 2.287 61 V HA -0.163 3.958 4.120 0.001 0.000 0.248 61 V C 2.149 178.391 176.094 0.248 0.000 1.053 61 V CA 1.549 64.011 62.300 0.269 0.000 1.027 61 V CB -0.714 31.284 31.823 0.290 0.000 0.646 61 V HN 0.433 nan 8.190 nan 0.000 0.447 62 L N -0.550 120.775 121.223 0.171 0.000 2.141 62 L HA -0.132 4.209 4.340 0.001 0.000 0.209 62 L C 2.540 179.442 176.870 0.053 0.000 1.094 62 L CA 1.638 56.541 54.840 0.105 0.000 0.763 62 L CB -0.902 41.191 42.059 0.057 0.000 0.908 62 L HN 0.363 nan 8.230 nan 0.000 0.437 63 T N -0.090 114.498 114.554 0.057 0.000 2.857 63 T HA -0.068 4.283 4.350 0.001 0.000 0.266 63 T C 2.030 176.695 174.700 -0.058 0.000 1.048 63 T CA 1.167 63.279 62.100 0.021 0.000 1.139 63 T CB -0.071 68.835 68.868 0.064 0.000 0.874 63 T HN 0.418 nan 8.240 nan 0.000 0.455 64 A N 1.315 124.065 122.820 -0.117 0.000 1.969 64 A HA 0.243 4.564 4.320 0.001 0.000 0.218 64 A C 2.574 179.788 177.584 -0.617 0.000 1.169 64 A CA 1.613 53.419 52.037 -0.385 0.000 0.635 64 A CB -0.881 17.723 19.000 -0.661 0.000 0.810 64 A HN 0.488 nan 8.150 nan 0.000 0.445 65 A N -0.442 122.136 122.820 -0.403 0.000 1.930 65 A HA -0.108 4.212 4.320 0.001 0.000 0.217 65 A C 2.241 179.716 177.584 -0.181 0.000 1.175 65 A CA 1.471 53.338 52.037 -0.283 0.000 0.627 65 A CB -0.451 18.628 19.000 0.132 0.000 0.815 65 A HN 0.504 nan 8.150 nan 0.000 0.443 66 R N -0.402 120.028 120.500 -0.116 0.000 2.092 66 R HA -0.071 4.270 4.340 0.001 0.000 0.231 66 R C 1.913 178.151 176.300 -0.103 0.000 1.119 66 R CA 1.485 57.537 56.100 -0.079 0.000 0.970 66 R CB -0.315 29.958 30.300 -0.045 0.000 0.864 66 R HN 0.327 nan 8.270 nan 0.000 0.440 67 V N 1.202 121.028 119.914 -0.145 0.000 2.295 67 V HA -0.265 3.855 4.120 0.001 0.000 0.246 67 V C 2.293 178.289 176.094 -0.164 0.000 1.049 67 V CA 1.813 64.028 62.300 -0.141 0.000 1.024 67 V CB -0.270 31.460 31.823 -0.155 0.000 0.648 67 V HN 0.316 nan 8.190 nan 0.000 0.447 68 I N -0.967 119.450 120.570 -0.254 0.000 2.142 68 I HA -0.212 3.959 4.170 0.001 0.000 0.240 68 I C 2.774 178.822 176.117 -0.115 0.000 1.078 68 I CA 1.332 62.493 61.300 -0.232 0.000 1.343 68 I CB -0.536 37.249 38.000 -0.358 0.000 1.046 68 I HN 0.164 nan 8.210 nan 0.000 0.405 69 R N 0.834 121.277 120.500 -0.095 0.000 2.117 69 R HA -0.201 4.140 4.340 0.001 0.000 0.243 69 R C 1.655 177.936 176.300 -0.030 0.000 1.143 69 R CA 1.659 57.736 56.100 -0.039 0.000 0.968 69 R CB -0.657 29.625 30.300 -0.030 0.000 0.863 69 R HN 0.420 nan 8.270 nan 0.000 0.444 70 D N -0.532 119.841 120.400 -0.044 0.000 2.234 70 D HA -0.009 4.632 4.640 0.001 0.000 0.205 70 D C 1.587 177.873 176.300 -0.023 0.000 0.962 70 D CA 1.065 55.047 54.000 -0.030 0.000 0.855 70 D CB 0.019 40.799 40.800 -0.033 0.000 0.951 70 D HN 0.197 nan 8.370 nan 0.000 0.500 71 A N -0.138 122.664 122.820 -0.030 0.000 1.970 71 A HA 0.086 4.407 4.320 0.001 0.000 0.216 71 A C 1.252 178.841 177.584 0.007 0.000 1.170 71 A CA 0.662 52.690 52.037 -0.014 0.000 0.645 71 A CB 0.022 19.008 19.000 -0.023 0.000 0.816 71 A HN 0.147 nan 8.150 nan 0.000 0.447 72 M N 0.203 119.811 119.600 0.013 0.000 2.353 72 M HA 0.215 4.696 4.480 0.001 0.000 0.218 72 M C -2.308 174.009 176.300 0.028 0.000 1.044 72 M CA -1.189 54.131 55.300 0.034 0.000 0.615 72 M CB 2.261 34.913 32.600 0.088 0.000 1.531 72 M HN 0.040 nan 8.290 nan 0.000 0.378 73 P HA -0.100 nan 4.420 nan 0.000 0.242 73 P C -0.025 177.285 177.300 0.016 0.000 1.197 73 P CA 1.134 64.241 63.100 0.011 0.000 0.765 73 P CB 0.126 31.828 31.700 0.002 0.000 0.936 74 D N -1.419 118.990 120.400 0.016 0.000 2.423 74 D HA 0.019 4.659 4.640 0.001 0.000 0.212 74 D C 0.740 177.055 176.300 0.025 0.000 1.060 74 D CA -0.049 53.958 54.000 0.012 0.000 0.872 74 D CB -0.004 40.792 40.800 -0.006 0.000 1.012 74 D HN 0.055 nan 8.370 nan 0.000 0.503 75 I N 2.869 123.466 120.570 0.045 0.000 2.471 75 I HA 0.210 4.381 4.170 0.001 0.000 0.286 75 I C -2.218 173.962 176.117 0.104 0.000 1.079 75 I CA -2.307 59.044 61.300 0.084 0.000 1.398 75 I CB 0.524 38.620 38.000 0.159 0.000 1.403 75 I HN -0.318 nan 8.210 nan 0.000 0.530 76 P HA 0.046 nan 4.420 nan 0.000 0.264 76 P C -0.584 176.795 177.300 0.131 0.000 1.193 76 P CA -0.102 63.063 63.100 0.109 0.000 0.763 76 P CB 0.489 32.249 31.700 0.099 0.000 0.810 77 L N 5.537 126.840 121.223 0.133 0.000 2.305 77 L HA 0.511 4.852 4.340 0.001 0.000 0.284 77 L C -1.302 175.680 176.870 0.186 0.000 1.013 77 L CA -0.796 54.137 54.840 0.156 0.000 0.819 77 L CB 1.138 43.284 42.059 0.145 0.000 1.227 77 L HN 0.123 nan 8.230 nan 0.000 0.417 78 L N 5.709 127.049 121.223 0.195 0.000 2.272 78 L HA 0.503 4.844 4.340 0.001 0.000 0.289 78 L C -1.286 175.744 176.870 0.267 0.000 1.032 78 L CA -0.032 54.938 54.840 0.215 0.000 0.810 78 L CB 0.987 43.152 42.059 0.177 0.000 1.205 78 L HN 0.597 nan 8.230 nan 0.000 0.422 79 F N 4.595 124.620 119.950 0.126 0.000 2.391 79 F HA 0.575 5.103 4.527 0.001 0.000 0.359 79 F C -0.310 175.513 175.800 0.040 0.000 1.122 79 F CA 0.069 58.128 58.000 0.099 0.000 1.120 79 F CB 0.816 39.862 39.000 0.077 0.000 1.142 79 F HN 0.547 nan 8.300 nan 0.000 0.483 80 T N 7.757 122.089 114.554 -0.370 0.000 2.890 80 T HA 0.262 4.612 4.350 0.001 0.000 0.295 80 T C -1.361 173.104 174.700 -0.392 0.000 0.993 80 T CA -0.304 61.654 62.100 -0.237 0.000 0.979 80 T CB 0.450 69.272 68.868 -0.077 0.000 0.967 80 T HN 0.417 nan 8.240 nan 0.000 0.441 81 F N 4.150 123.926 119.950 -0.289 0.000 2.361 81 F HA 0.664 5.192 4.527 0.001 0.000 0.364 81 F C 0.140 175.931 175.800 -0.016 0.000 1.120 81 F CA -1.206 56.674 58.000 -0.200 0.000 1.102 81 F CB 0.644 39.593 39.000 -0.085 0.000 1.183 81 F HN 0.308 nan 8.300 nan 0.000 0.476 82 R N 4.361 124.515 120.500 -0.576 0.000 2.207 82 R HA 0.344 4.685 4.340 0.001 0.000 0.334 82 R C -0.462 175.571 176.300 -0.445 0.000 1.013 82 R CA -0.324 55.556 56.100 -0.367 0.000 0.858 82 R CB 0.445 30.529 30.300 -0.360 0.000 1.094 82 R HN 0.695 nan 8.270 nan 0.000 0.457 83 S N 3.067 118.691 115.700 -0.126 0.000 2.585 83 S HA 0.253 4.724 4.470 0.001 0.000 0.273 83 S C 1.298 175.814 174.600 -0.141 0.000 1.339 83 S CA -0.206 57.981 58.200 -0.023 0.000 1.028 83 S CB 1.585 64.802 63.200 0.028 0.000 0.906 83 S HN 0.695 nan 8.310 nan 0.000 0.528 84 A N 2.163 124.918 122.820 -0.108 0.000 2.019 84 A HA -0.114 4.206 4.320 0.001 0.000 0.219 84 A C 2.122 179.624 177.584 -0.136 0.000 1.164 84 A CA 1.506 53.452 52.037 -0.151 0.000 0.644 84 A CB -0.852 18.085 19.000 -0.104 0.000 0.805 84 A HN 1.008 nan 8.150 nan 0.000 0.449 85 K N -0.275 120.082 120.400 -0.070 0.000 2.362 85 K HA -0.047 4.274 4.320 0.001 0.000 0.200 85 K C 0.383 176.975 176.600 -0.014 0.000 1.046 85 K CA 1.401 57.675 56.287 -0.021 0.000 0.952 85 K CB -0.039 32.472 32.500 0.020 0.000 0.753 85 K HN 0.486 nan 8.250 nan 0.000 0.466 86 E N 0.385 120.536 120.200 -0.081 0.000 2.815 86 E HA 0.132 4.482 4.350 0.001 0.000 0.211 86 E C -0.089 176.289 176.600 -0.370 0.000 1.004 86 E CA 0.008 56.370 56.400 -0.065 0.000 1.173 86 E CB 1.027 30.748 29.700 0.036 0.000 1.163 86 E HN 0.563 nan 8.360 nan 0.000 0.449 87 G N 0.919 109.322 108.800 -0.662 0.000 2.157 87 G HA2 -0.257 3.704 3.960 0.001 0.000 0.248 87 G HA3 -0.257 3.704 3.960 0.001 0.000 0.248 87 G C 0.589 175.109 174.900 -0.633 0.000 0.979 87 G CA -0.169 44.243 45.100 -1.147 0.000 0.650 87 G HN 0.500 nan 8.290 nan 0.000 0.529 88 G N -0.932 107.605 108.800 -0.437 0.000 2.588 88 G HA2 0.528 4.489 3.960 0.001 0.000 0.281 88 G HA3 0.528 4.489 3.960 0.001 0.000 0.281 88 G C 0.702 175.390 174.900 -0.353 0.000 1.236 88 G CA 0.266 45.137 45.100 -0.383 0.000 0.969 88 G HN 0.094 nan 8.290 nan 0.000 0.504 89 E N -0.578 119.377 120.200 -0.410 0.000 2.385 89 E HA 0.057 4.407 4.350 0.001 0.000 0.194 89 E C 0.845 177.307 176.600 -0.229 0.000 1.013 89 E CA 0.740 56.915 56.400 -0.374 0.000 0.866 89 E CB 0.430 29.784 29.700 -0.576 0.000 0.832 89 E HN 0.520 nan 8.360 nan 0.000 0.500 90 Q N -0.673 119.020 119.800 -0.179 0.000 2.553 90 Q HA 0.410 4.751 4.340 0.001 0.000 0.293 90 Q C -1.070 174.998 176.000 0.114 0.000 1.038 90 Q CA -0.525 55.279 55.803 0.001 0.000 0.777 90 Q CB 2.420 31.237 28.738 0.132 0.000 1.487 90 Q HN -0.153 nan 8.270 nan 0.000 0.426 91 T N 1.644 116.274 114.554 0.126 0.000 2.807 91 T HA 0.746 5.097 4.350 0.001 0.000 0.279 91 T C -0.382 174.391 174.700 0.122 0.000 0.993 91 T CA -0.561 61.610 62.100 0.118 0.000 0.970 91 T CB 0.560 69.453 68.868 0.042 0.000 0.950 91 T HN 0.523 nan 8.240 nan 0.000 0.441 92 I N -0.967 119.655 120.570 0.088 0.000 3.074 92 I HA 0.727 4.898 4.170 0.001 0.000 0.310 92 I C 0.147 176.272 176.117 0.012 0.000 1.153 92 I CA -1.354 59.968 61.300 0.036 0.000 0.993 92 I CB 2.123 40.093 38.000 -0.049 0.000 1.237 92 I HN 0.600 nan 8.210 nan 0.000 0.443 93 T N -0.886 113.693 114.554 0.042 0.000 2.900 93 T HA 0.150 4.501 4.350 0.001 0.000 0.307 93 T C 0.974 175.701 174.700 0.045 0.000 1.065 93 T CA 0.062 62.182 62.100 0.034 0.000 1.105 93 T CB 0.931 69.824 68.868 0.041 0.000 0.979 93 T HN 0.736 nan 8.240 nan 0.000 0.544 94 T N 1.248 115.818 114.554 0.027 0.000 2.720 94 T HA -0.134 4.217 4.350 0.001 0.000 0.268 94 T C 2.131 176.903 174.700 0.119 0.000 1.037 94 T CA 1.135 63.268 62.100 0.056 0.000 1.144 94 T CB -0.236 68.651 68.868 0.032 0.000 0.864 94 T HN 0.537 nan 8.240 nan 0.000 0.444 95 Q N 0.116 119.965 119.800 0.081 0.000 2.119 95 Q HA -0.102 4.239 4.340 0.001 0.000 0.201 95 Q C 2.187 178.249 176.000 0.103 0.000 0.972 95 Q CA 1.411 57.257 55.803 0.072 0.000 0.847 95 Q CB -0.488 28.276 28.738 0.044 0.000 0.903 95 Q HN 0.612 nan 8.270 nan 0.000 0.433 96 H N -0.393 118.673 119.070 -0.007 0.000 2.357 96 H HA -0.142 4.414 4.556 0.001 0.000 0.301 96 H C 1.729 177.027 175.328 -0.050 0.000 1.082 96 H CA 1.627 57.652 56.048 -0.039 0.000 1.342 96 H CB -0.411 29.314 29.762 -0.061 0.000 1.389 96 H HN 0.274 nan 8.280 nan 0.000 0.511 97 Y N 0.688 120.841 120.300 -0.245 0.000 2.097 97 Y HA -0.216 4.335 4.550 0.001 0.000 0.282 97 Y C 2.277 178.075 175.900 -0.169 0.000 1.152 97 Y CA 1.989 59.903 58.100 -0.311 0.000 1.136 97 Y CB -0.551 37.791 38.460 -0.196 0.000 0.975 97 Y HN 0.206 nan 8.280 nan 0.000 0.498 98 L N -0.977 120.217 121.223 -0.047 0.000 2.141 98 L HA -0.208 4.133 4.340 0.001 0.000 0.209 98 L C 2.283 179.055 176.870 -0.163 0.000 1.094 98 L CA 1.678 56.443 54.840 -0.125 0.000 0.763 98 L CB -0.920 41.133 42.059 -0.011 0.000 0.908 98 L HN 0.231 nan 8.230 nan 0.000 0.437 99 T N 0.332 114.815 114.554 -0.118 0.000 2.777 99 T HA -0.120 4.231 4.350 0.001 0.000 0.266 99 T C 2.014 176.623 174.700 -0.152 0.000 1.040 99 T CA 1.078 63.117 62.100 -0.102 0.000 1.141 99 T CB -0.183 68.687 68.868 0.003 0.000 0.868 99 T HN 0.183 nan 8.240 nan 0.000 0.444 100 L N 1.136 122.224 121.223 -0.225 0.000 2.017 100 L HA -0.125 4.216 4.340 0.001 0.000 0.208 100 L C 2.688 179.403 176.870 -0.257 0.000 1.073 100 L CA 1.096 55.819 54.840 -0.195 0.000 0.745 100 L CB -0.613 41.326 42.059 -0.199 0.000 0.894 100 L HN 0.268 nan 8.230 nan 0.000 0.432 101 N N 0.275 118.810 118.700 -0.275 0.000 2.084 101 N HA -0.157 4.584 4.740 0.001 0.000 0.190 101 N C 1.941 177.299 175.510 -0.253 0.000 1.030 101 N CA 1.273 54.141 53.050 -0.305 0.000 0.849 101 N CB -0.157 38.160 38.487 -0.283 0.000 1.012 101 N HN 0.358 nan 8.380 nan 0.000 0.423 102 R N 0.844 121.237 120.500 -0.179 0.000 2.092 102 R HA 0.032 4.373 4.340 0.001 0.000 0.231 102 R C 2.259 178.515 176.300 -0.072 0.000 1.119 102 R CA 1.161 57.213 56.100 -0.080 0.000 0.970 102 R CB -0.253 29.895 30.300 -0.254 0.000 0.864 102 R HN 0.171 nan 8.270 nan 0.000 0.440 103 A N 1.401 124.130 122.820 -0.151 0.000 1.898 103 A HA -0.065 4.256 4.320 0.001 0.000 0.216 103 A C 2.386 179.843 177.584 -0.210 0.000 1.181 103 A CA 1.540 53.493 52.037 -0.140 0.000 0.620 103 A CB -0.565 18.370 19.000 -0.108 0.000 0.819 103 A HN 0.376 nan 8.150 nan 0.000 0.442 104 A N 0.073 122.665 122.820 -0.380 0.000 1.877 104 A HA -0.084 4.237 4.320 0.001 0.000 0.216 104 A C 2.119 179.500 177.584 -0.338 0.000 1.186 104 A CA 1.525 53.244 52.037 -0.530 0.000 0.620 104 A CB -0.625 17.587 19.000 -1.314 0.000 0.822 104 A HN 0.489 nan 8.150 nan 0.000 0.443 105 I N -0.218 120.176 120.570 -0.292 0.000 2.179 105 I HA -0.256 3.915 4.170 0.001 0.000 0.242 105 I C 2.010 177.926 176.117 -0.336 0.000 1.088 105 I CA 1.562 62.712 61.300 -0.251 0.000 1.357 105 I CB -0.468 37.413 38.000 -0.197 0.000 1.051 105 I HN 0.267 nan 8.210 nan 0.000 0.409 106 D N 0.637 120.842 120.400 -0.326 0.000 2.123 106 D HA -0.155 4.486 4.640 0.001 0.000 0.196 106 D C 2.376 178.573 176.300 -0.172 0.000 0.992 106 D CA 1.940 55.745 54.000 -0.326 0.000 0.833 106 D CB -0.152 40.562 40.800 -0.142 0.000 0.954 106 D HN 0.366 nan 8.370 nan 0.000 0.455 107 S N -0.508 115.113 115.700 -0.132 0.000 2.442 107 S HA -0.015 4.455 4.470 0.001 0.000 0.236 107 S C 1.865 176.429 174.600 -0.061 0.000 1.007 107 S CA 1.275 59.426 58.200 -0.080 0.000 0.965 107 S CB -0.321 62.833 63.200 -0.076 0.000 0.773 107 S HN 0.370 nan 8.310 nan 0.000 0.504 108 G N 0.840 109.596 108.800 -0.074 0.000 2.153 108 G HA2 -0.235 3.726 3.960 0.001 0.000 0.252 108 G HA3 -0.235 3.726 3.960 0.001 0.000 0.252 108 G C 0.438 175.320 174.900 -0.030 0.000 0.994 108 G CA 0.536 45.609 45.100 -0.045 0.000 0.698 108 G HN 0.552 nan 8.290 nan 0.000 0.521 109 L N -0.536 120.666 121.223 -0.035 0.000 2.416 109 L HA 0.311 4.651 4.340 0.001 0.000 0.216 109 L C 1.469 178.354 176.870 0.024 0.000 1.098 109 L CA 0.917 55.753 54.840 -0.007 0.000 0.840 109 L CB 0.145 42.201 42.059 -0.005 0.000 0.981 109 L HN 0.422 nan 8.230 nan 0.000 0.462 110 V N -5.120 114.802 119.914 0.014 0.000 2.815 110 V HA 0.419 4.540 4.120 0.001 0.000 0.314 110 V C -0.010 176.115 176.094 0.051 0.000 1.064 110 V CA -0.746 61.596 62.300 0.069 0.000 0.952 110 V CB 2.200 34.089 31.823 0.109 0.000 1.020 110 V HN -0.025 nan 8.190 nan 0.000 0.439 111 D N 1.901 122.358 120.400 0.094 0.000 2.338 111 D HA 0.277 4.917 4.640 0.001 0.000 0.208 111 D C 0.308 176.685 176.300 0.128 0.000 0.997 111 D CA 1.246 55.303 54.000 0.095 0.000 0.880 111 D CB 0.714 41.592 40.800 0.130 0.000 0.980 111 D HN 0.579 nan 8.370 nan 0.000 0.509 112 M N 0.438 120.135 119.600 0.161 0.000 2.569 112 M HA 0.411 4.892 4.480 0.001 0.000 0.279 112 M C -1.177 175.240 176.300 0.195 0.000 1.253 112 M CA -0.838 54.577 55.300 0.191 0.000 0.867 112 M CB 3.515 36.249 32.600 0.223 0.000 1.727 112 M HN -0.213 nan 8.290 nan 0.000 0.467 113 I N -2.347 118.333 120.570 0.182 0.000 2.785 113 I HA 0.655 4.825 4.170 0.001 0.000 0.302 113 I C -1.257 174.977 176.117 0.195 0.000 1.069 113 I CA -0.639 60.790 61.300 0.216 0.000 1.045 113 I CB 2.088 40.167 38.000 0.132 0.000 1.236 113 I HN 0.538 nan 8.210 nan 0.000 0.429 114 D N 4.556 125.081 120.400 0.208 0.000 2.233 114 D HA 0.425 5.066 4.640 0.001 0.000 0.240 114 D C -1.671 174.747 176.300 0.196 0.000 1.074 114 D CA -0.285 53.828 54.000 0.188 0.000 0.838 114 D CB 2.170 43.078 40.800 0.179 0.000 1.124 114 D HN 0.514 nan 8.370 nan 0.000 0.475 115 L N 3.719 125.053 121.223 0.186 0.000 2.343 115 L HA 0.325 4.665 4.340 0.001 0.000 0.278 115 L C -0.395 176.601 176.870 0.210 0.000 0.996 115 L CA -0.509 54.463 54.840 0.220 0.000 0.831 115 L CB 1.678 43.825 42.059 0.147 0.000 1.232 115 L HN 0.325 nan 8.230 nan 0.000 0.413 116 E N 4.532 124.893 120.200 0.269 0.000 2.344 116 E HA 0.038 4.388 4.350 0.001 0.000 0.270 116 E C 0.943 177.590 176.600 0.078 0.000 1.021 116 E CA -0.127 56.361 56.400 0.146 0.000 0.887 116 E CB 1.206 30.983 29.700 0.128 0.000 0.997 116 E HN 0.664 nan 8.360 nan 0.000 0.429 117 L N 3.457 124.652 121.223 -0.047 0.000 2.013 117 L HA -0.195 4.146 4.340 0.001 0.000 0.212 117 L C 1.119 178.022 176.870 0.055 0.000 1.073 117 L CA 1.597 56.384 54.840 -0.088 0.000 0.753 117 L CB -0.029 41.834 42.059 -0.327 0.000 0.890 117 L HN 0.631 nan 8.230 nan 0.000 0.432 118 F N 0.036 120.016 119.950 0.050 0.000 2.754 118 F HA 0.005 4.532 4.527 0.001 0.000 0.303 118 F C 2.284 178.091 175.800 0.011 0.000 1.196 118 F CA 0.212 58.230 58.000 0.030 0.000 1.416 118 F CB -1.432 37.585 39.000 0.028 0.000 1.092 118 F HN 0.038 nan 8.300 nan 0.000 0.541 119 T N -0.669 113.989 114.554 0.174 0.000 2.904 119 T HA 0.257 4.608 4.350 0.001 0.000 0.267 119 T C 1.081 175.837 174.700 0.093 0.000 1.059 119 T CA 1.307 63.459 62.100 0.086 0.000 1.137 119 T CB -0.338 68.599 68.868 0.114 0.000 0.879 119 T HN 0.424 nan 8.240 nan 0.000 0.467 120 G N 0.619 109.491 108.800 0.120 0.000 2.542 120 G HA2 0.103 4.063 3.960 0.001 0.000 0.391 120 G HA3 0.103 4.063 3.960 0.001 0.000 0.391 120 G C -0.401 174.554 174.900 0.091 0.000 1.551 120 G CA -0.509 44.646 45.100 0.092 0.000 0.946 120 G HN -0.025 nan 8.290 nan 0.000 0.662 121 D N 1.173 121.624 120.400 0.085 0.000 2.126 121 D HA -0.122 4.519 4.640 0.001 0.000 0.190 121 D C 2.786 179.122 176.300 0.061 0.000 1.001 121 D CA 2.633 56.678 54.000 0.075 0.000 0.841 121 D CB -0.086 40.753 40.800 0.065 0.000 0.949 121 D HN 0.849 nan 8.370 nan 0.000 0.446 122 A N 0.775 123.626 122.820 0.051 0.000 1.902 122 A HA -0.202 4.119 4.320 0.001 0.000 0.217 122 A C 1.829 179.439 177.584 0.044 0.000 1.181 122 A CA 1.881 53.943 52.037 0.042 0.000 0.623 122 A CB -0.454 18.566 19.000 0.033 0.000 0.818 122 A HN 0.102 nan 8.150 nan 0.000 0.443 123 D N -0.261 120.171 120.400 0.052 0.000 2.117 123 D HA -0.114 4.527 4.640 0.001 0.000 0.198 123 D C 2.307 178.647 176.300 0.067 0.000 0.982 123 D CA 1.895 55.929 54.000 0.057 0.000 0.828 123 D CB -0.565 40.281 40.800 0.076 0.000 0.967 123 D HN 0.446 nan 8.370 nan 0.000 0.464 124 V N -0.289 119.674 119.914 0.082 0.000 2.358 124 V HA -0.129 3.992 4.120 0.001 0.000 0.246 124 V C 2.216 178.343 176.094 0.055 0.000 1.047 124 V CA 1.297 63.646 62.300 0.082 0.000 1.035 124 V CB -0.463 31.416 31.823 0.093 0.000 0.658 124 V HN -0.084 nan 8.190 nan 0.000 0.452 125 K N 0.917 121.349 120.400 0.052 0.000 2.063 125 K HA -0.069 4.252 4.320 0.001 0.000 0.208 125 K C 2.351 178.974 176.600 0.038 0.000 1.048 125 K CA 1.874 58.188 56.287 0.045 0.000 0.928 125 K CB -0.784 31.744 32.500 0.048 0.000 0.713 125 K HN 0.647 nan 8.250 nan 0.000 0.442 126 A N 0.271 123.113 122.820 0.037 0.000 1.898 126 A HA -0.112 4.209 4.320 0.001 0.000 0.216 126 A C 2.222 179.833 177.584 0.045 0.000 1.181 126 A CA 2.152 54.210 52.037 0.035 0.000 0.620 126 A CB -0.792 18.217 19.000 0.015 0.000 0.819 126 A HN 0.363 nan 8.150 nan 0.000 0.442 127 T N -0.501 114.073 114.554 0.033 0.000 2.867 127 T HA -0.064 4.286 4.350 0.001 0.000 0.268 127 T C 1.825 176.541 174.700 0.026 0.000 1.057 127 T CA 1.318 63.444 62.100 0.043 0.000 1.136 127 T CB -0.277 68.603 68.868 0.020 0.000 0.874 127 T HN 0.139 nan 8.240 nan 0.000 0.466 128 V N 2.118 122.013 119.914 -0.031 0.000 2.307 128 V HA -0.156 3.965 4.120 0.001 0.000 0.245 128 V C 2.375 178.312 176.094 -0.261 0.000 1.045 128 V CA 1.679 63.869 62.300 -0.184 0.000 1.024 128 V CB -0.483 31.267 31.823 -0.121 0.000 0.651 128 V HN 0.415 nan 8.190 nan 0.000 0.449 129 D N -1.152 119.217 120.400 -0.051 0.000 2.144 129 D HA -0.198 4.442 4.640 0.001 0.000 0.199 129 D C 1.939 178.289 176.300 0.083 0.000 0.984 129 D CA 1.418 55.439 54.000 0.034 0.000 0.834 129 D CB -0.202 40.647 40.800 0.082 0.000 0.955 129 D HN 0.538 nan 8.370 nan 0.000 0.465 130 Y N 1.605 121.896 120.300 -0.015 0.000 2.200 130 Y HA -0.114 4.437 4.550 0.001 0.000 0.290 130 Y C 2.315 178.275 175.900 0.099 0.000 1.137 130 Y CA 1.301 59.437 58.100 0.058 0.000 1.163 130 Y CB -0.470 38.003 38.460 0.022 0.000 0.988 130 Y HN -0.061 nan 8.280 nan 0.000 0.518 131 A N -0.502 122.318 122.820 0.001 0.000 1.865 131 A HA -0.251 4.069 4.320 0.001 0.000 0.217 131 A C 1.985 179.545 177.584 -0.041 0.000 1.191 131 A CA 2.113 54.105 52.037 -0.075 0.000 0.623 131 A CB -1.327 17.610 19.000 -0.105 0.000 0.826 131 A HN 0.731 nan 8.150 nan 0.000 0.444 132 H N -0.847 118.204 119.070 -0.032 0.000 2.353 132 H HA -0.009 4.547 4.556 0.001 0.000 0.300 132 H C 2.442 177.700 175.328 -0.117 0.000 1.090 132 H CA 0.706 56.714 56.048 -0.066 0.000 1.327 132 H CB -0.013 29.743 29.762 -0.010 0.000 1.383 132 H HN 0.565 nan 8.280 nan 0.000 0.508 133 A N 0.512 123.322 122.820 -0.018 0.000 2.070 133 A HA -0.183 4.138 4.320 0.001 0.000 0.220 133 A C 1.172 178.522 177.584 -0.390 0.000 1.159 133 A CA 1.508 53.431 52.037 -0.190 0.000 0.656 133 A CB -0.412 18.452 19.000 -0.227 0.000 0.800 133 A HN 0.483 nan 8.150 nan 0.000 0.453 134 H N -0.669 118.262 119.070 -0.232 0.000 2.520 134 H HA 0.205 4.762 4.556 0.001 0.000 0.284 134 H C 0.033 175.249 175.328 -0.187 0.000 1.037 134 H CA 0.045 55.949 56.048 -0.240 0.000 1.168 134 H CB 0.117 29.669 29.762 -0.351 0.000 1.497 134 H HN 0.434 nan 8.280 nan 0.000 0.547 135 N N 0.362 118.994 118.700 -0.113 0.000 2.758 135 N HA -0.153 4.588 4.740 0.001 0.000 0.248 135 N C -1.063 174.268 175.510 -0.298 0.000 1.076 135 N CA 0.535 53.468 53.050 -0.195 0.000 0.696 135 N CB -1.272 37.123 38.487 -0.154 0.000 0.979 135 N HN 0.093 nan 8.380 nan 0.000 0.550 136 V N 1.250 121.027 119.914 -0.228 0.000 2.581 136 V HA 0.433 4.554 4.120 0.001 0.000 0.303 136 V C 0.048 176.034 176.094 -0.180 0.000 1.041 136 V CA -0.681 61.494 62.300 -0.208 0.000 0.907 136 V CB 1.490 33.262 31.823 -0.085 0.000 0.994 136 V HN 0.047 nan 8.190 nan 0.000 0.442 137 Y N 2.384 122.761 120.300 0.127 0.000 2.320 137 Y HA 0.562 5.113 4.550 0.001 0.000 0.324 137 Y C 0.257 176.238 175.900 0.134 0.000 1.190 137 Y CA -0.806 57.390 58.100 0.159 0.000 1.215 137 Y CB 1.522 40.049 38.460 0.112 0.000 1.221 137 Y HN 0.314 nan 8.280 nan 0.000 0.486 138 V N 3.839 123.951 119.914 0.331 0.000 2.398 138 V HA 0.337 4.457 4.120 0.001 0.000 0.286 138 V C -0.541 175.664 176.094 0.184 0.000 1.026 138 V CA -0.971 61.447 62.300 0.198 0.000 0.868 138 V CB 1.408 33.300 31.823 0.114 0.000 0.982 138 V HN 0.490 nan 8.190 nan 0.000 0.443 139 V N 6.395 126.406 119.914 0.161 0.000 2.333 139 V HA 0.373 4.494 4.120 0.001 0.000 0.274 139 V C 0.130 176.297 176.094 0.122 0.000 1.028 139 V CA -0.183 62.200 62.300 0.138 0.000 0.851 139 V CB 1.245 33.161 31.823 0.155 0.000 1.000 139 V HN 0.884 nan 8.190 nan 0.000 0.456 140 M N 5.320 124.975 119.600 0.091 0.000 2.188 140 M HA 0.499 4.979 4.480 0.001 0.000 0.357 140 M C 0.189 176.504 176.300 0.025 0.000 1.204 140 M CA 0.132 55.471 55.300 0.065 0.000 1.095 140 M CB 1.195 33.824 32.600 0.048 0.000 1.604 140 M HN 0.809 nan 8.290 nan 0.000 0.464 141 S N 4.159 119.871 115.700 0.019 0.000 2.671 141 S HA 0.690 5.160 4.470 0.001 0.000 0.299 141 S C -1.085 173.417 174.600 -0.164 0.000 1.116 141 S CA -0.957 57.205 58.200 -0.064 0.000 0.912 141 S CB 2.045 65.287 63.200 0.070 0.000 1.130 141 S HN 0.863 nan 8.310 nan 0.000 0.501 142 N N 0.248 118.719 118.700 -0.382 0.000 2.452 142 N HA 0.313 5.053 4.740 0.001 0.000 0.277 142 N C -2.320 172.903 175.510 -0.477 0.000 1.078 142 N CA -0.284 52.566 53.050 -0.333 0.000 0.947 142 N CB 1.579 39.816 38.487 -0.417 0.000 1.655 142 N HN 0.854 nan 8.380 nan 0.000 0.490 143 H N 0.415 119.490 119.070 0.009 0.000 2.806 143 H HA 0.366 4.923 4.556 0.001 0.000 0.367 143 H C -1.342 174.072 175.328 0.142 0.000 1.136 143 H CA -0.604 55.484 56.048 0.067 0.000 1.178 143 H CB 1.961 31.846 29.762 0.205 0.000 1.718 143 H HN 0.331 nan 8.280 nan 0.000 0.540 144 D N 2.353 122.854 120.400 0.167 0.000 2.469 144 D HA 0.131 4.772 4.640 0.001 0.000 0.251 144 D C -0.448 175.890 176.300 0.063 0.000 1.173 144 D CA -0.423 53.682 54.000 0.175 0.000 0.882 144 D CB 0.570 41.437 40.800 0.112 0.000 1.129 144 D HN 0.394 nan 8.370 nan 0.000 0.549 145 F N 1.621 121.525 119.950 -0.076 0.000 2.732 145 F HA 0.155 4.683 4.527 0.001 0.000 0.303 145 F C 1.436 176.972 175.800 -0.441 0.000 1.110 145 F CA 0.315 58.163 58.000 -0.252 0.000 1.355 145 F CB 0.291 39.094 39.000 -0.328 0.000 1.081 145 F HN 0.512 nan 8.300 nan 0.000 0.565 146 H N -1.778 117.378 119.070 0.144 0.000 2.788 146 H HA 0.216 4.772 4.556 0.001 0.000 0.262 146 H C 0.513 175.869 175.328 0.046 0.000 0.968 146 H CA 0.275 56.376 56.048 0.088 0.000 1.218 146 H CB 0.571 30.382 29.762 0.082 0.000 1.443 146 H HN 0.212 nan 8.280 nan 0.000 0.478 147 Q N -0.957 118.915 119.800 0.120 0.000 2.814 147 Q HA 0.431 4.772 4.340 0.001 0.000 0.322 147 Q C -1.474 174.546 176.000 0.033 0.000 0.861 147 Q CA -1.088 54.757 55.803 0.069 0.000 0.773 147 Q CB 1.628 30.414 28.738 0.081 0.000 1.423 147 Q HN -0.107 nan 8.270 nan 0.000 0.495 148 T N 2.897 117.465 114.554 0.022 0.000 2.809 148 T HA 0.496 4.846 4.350 0.001 0.000 0.296 148 T C -2.451 172.259 174.700 0.018 0.000 1.015 148 T CA -1.043 61.062 62.100 0.009 0.000 0.954 148 T CB 1.130 69.997 68.868 -0.003 0.000 0.950 148 T HN 0.416 nan 8.240 nan 0.000 0.450 149 P HA 0.230 nan 4.420 nan 0.000 0.275 149 P C 0.153 177.463 177.300 0.015 0.000 1.266 149 P CA -0.555 62.561 63.100 0.025 0.000 0.793 149 P CB 0.446 32.168 31.700 0.038 0.000 1.074 150 S N -0.926 114.783 115.700 0.015 0.000 2.572 150 S HA 0.162 4.632 4.470 0.001 0.000 0.267 150 S C 1.488 176.095 174.600 0.012 0.000 1.361 150 S CA 0.057 58.263 58.200 0.011 0.000 1.009 150 S CB -0.134 63.072 63.200 0.010 0.000 0.888 150 S HN 0.593 nan 8.310 nan 0.000 0.553 151 A N 1.096 123.924 122.820 0.013 0.000 1.930 151 A HA -0.030 4.290 4.320 0.001 0.000 0.217 151 A C 2.027 179.625 177.584 0.024 0.000 1.175 151 A CA 1.547 53.595 52.037 0.017 0.000 0.627 151 A CB -1.066 17.947 19.000 0.022 0.000 0.815 151 A HN 0.901 nan 8.150 nan 0.000 0.443 152 E N -0.252 119.961 120.200 0.021 0.000 2.106 152 E HA -0.162 4.189 4.350 0.001 0.000 0.192 152 E C 1.927 178.528 176.600 0.001 0.000 0.984 152 E CA 1.350 57.759 56.400 0.015 0.000 0.806 152 E CB -0.155 29.553 29.700 0.014 0.000 0.750 152 E HN 0.810 nan 8.360 nan 0.000 0.458 153 E N 0.113 120.318 120.200 0.009 0.000 2.072 153 E HA -0.139 4.211 4.350 0.001 0.000 0.190 153 E C 1.914 178.521 176.600 0.013 0.000 0.982 153 E CA 0.914 57.323 56.400 0.014 0.000 0.803 153 E CB 0.024 29.740 29.700 0.026 0.000 0.755 153 E HN 0.221 nan 8.360 nan 0.000 0.453 154 M N -0.029 119.577 119.600 0.010 0.000 2.159 154 M HA -0.154 4.327 4.480 0.001 0.000 0.263 154 M C 2.273 178.571 176.300 -0.004 0.000 1.063 154 M CA 0.943 56.244 55.300 0.002 0.000 1.110 154 M CB 0.003 32.602 32.600 -0.002 0.000 1.374 154 M HN 0.084 nan 8.290 nan 0.000 0.411 155 V N -0.714 119.200 119.914 -0.000 0.000 2.515 155 V HA -0.234 3.886 4.120 0.001 0.000 0.250 155 V C 2.457 178.510 176.094 -0.067 0.000 1.058 155 V CA 1.941 64.234 62.300 -0.011 0.000 1.064 155 V CB -0.463 31.368 31.823 0.014 0.000 0.675 155 V HN 0.479 nan 8.190 nan 0.000 0.461 156 S N -0.471 115.193 115.700 -0.060 0.000 2.356 156 S HA -0.199 4.271 4.470 0.001 0.000 0.223 156 S C 2.189 176.770 174.600 -0.031 0.000 1.032 156 S CA 1.597 59.759 58.200 -0.063 0.000 1.005 156 S CB -0.173 63.011 63.200 -0.028 0.000 0.867 156 S HN 0.556 nan 8.310 nan 0.000 0.449 157 R N 0.329 120.824 120.500 -0.009 0.000 2.081 157 R HA 0.005 4.345 4.340 0.001 0.000 0.235 157 R C 2.358 178.639 176.300 -0.031 0.000 1.131 157 R CA 1.518 57.611 56.100 -0.011 0.000 0.960 157 R CB -0.533 29.750 30.300 -0.027 0.000 0.856 157 R HN 0.400 nan 8.270 nan 0.000 0.436 158 L N 0.194 121.400 121.223 -0.029 0.000 2.083 158 L HA -0.172 4.169 4.340 0.001 0.000 0.209 158 L C 2.505 179.372 176.870 -0.004 0.000 1.083 158 L CA 1.403 56.233 54.840 -0.016 0.000 0.752 158 L CB -0.299 41.761 42.059 0.003 0.000 0.899 158 L HN 0.159 nan 8.230 nan 0.000 0.433 159 R N -0.162 120.323 120.500 -0.024 0.000 2.090 159 R HA -0.145 4.196 4.340 0.001 0.000 0.228 159 R C 2.283 178.579 176.300 -0.007 0.000 1.110 159 R CA 0.947 57.031 56.100 -0.027 0.000 0.973 159 R CB -0.175 30.060 30.300 -0.108 0.000 0.869 159 R HN 0.260 nan 8.270 nan 0.000 0.440 160 K N 0.954 121.351 120.400 -0.006 0.000 2.097 160 K HA -0.081 4.240 4.320 0.001 0.000 0.205 160 K C 2.059 178.673 176.600 0.022 0.000 1.050 160 K CA 1.196 57.492 56.287 0.014 0.000 0.938 160 K CB 0.075 32.592 32.500 0.028 0.000 0.718 160 K HN 0.075 nan 8.250 nan 0.000 0.442 161 M N 0.586 120.192 119.600 0.009 0.000 2.117 161 M HA -0.215 4.265 4.480 0.001 0.000 0.262 161 M C 2.213 178.536 176.300 0.039 0.000 1.065 161 M CA 1.711 57.020 55.300 0.016 0.000 1.114 161 M CB -0.220 32.378 32.600 -0.004 0.000 1.361 161 M HN 0.227 nan 8.290 nan 0.000 0.408 162 Q N -0.105 119.718 119.800 0.039 0.000 2.079 162 Q HA -0.113 4.228 4.340 0.001 0.000 0.200 162 Q C 2.257 178.292 176.000 0.058 0.000 0.974 162 Q CA 1.554 57.389 55.803 0.053 0.000 0.840 162 Q CB -0.257 28.512 28.738 0.052 0.000 0.898 162 Q HN 0.585 nan 8.270 nan 0.000 0.430 163 A N 0.929 123.777 122.820 0.048 0.000 1.972 163 A HA -0.116 4.205 4.320 0.001 0.000 0.219 163 A C 1.893 179.512 177.584 0.058 0.000 1.169 163 A CA 0.970 53.036 52.037 0.049 0.000 0.635 163 A CB -0.478 18.544 19.000 0.038 0.000 0.810 163 A HN 0.290 nan 8.150 nan 0.000 0.446 164 L N -1.166 120.093 121.223 0.060 0.000 2.599 164 L HA 0.169 4.509 4.340 0.001 0.000 0.230 164 L C 1.581 178.502 176.870 0.085 0.000 1.141 164 L CA 0.520 55.400 54.840 0.066 0.000 0.877 164 L CB -0.308 41.787 42.059 0.061 0.000 1.009 164 L HN 0.594 nan 8.230 nan 0.000 0.447 165 G N -0.105 108.758 108.800 0.104 0.000 2.141 165 G HA2 -0.240 3.721 3.960 0.001 0.000 0.231 165 G HA3 -0.240 3.721 3.960 0.001 0.000 0.231 165 G C 0.400 175.420 174.900 0.200 0.000 0.984 165 G CA -0.096 45.103 45.100 0.165 0.000 0.660 165 G HN 0.481 nan 8.290 nan 0.000 0.525 166 A N 0.105 123.006 122.820 0.134 0.000 2.511 166 A HA 0.496 4.816 4.320 0.001 0.000 0.242 166 A C 1.228 178.903 177.584 0.151 0.000 1.069 166 A CA 0.915 53.033 52.037 0.135 0.000 0.763 166 A CB 0.289 19.341 19.000 0.087 0.000 1.001 166 A HN 0.265 nan 8.150 nan 0.000 0.498 167 D N 0.855 121.367 120.400 0.187 0.000 2.249 167 D HA 0.086 4.726 4.640 0.001 0.000 0.205 167 D C 0.024 176.361 176.300 0.060 0.000 0.962 167 D CA 1.449 55.531 54.000 0.136 0.000 0.860 167 D CB 0.215 41.134 40.800 0.199 0.000 0.955 167 D HN 0.550 nan 8.370 nan 0.000 0.505 168 I N 1.339 121.953 120.570 0.075 0.000 2.576 168 I HA 0.190 4.360 4.170 0.001 0.000 0.279 168 I C -2.742 173.409 176.117 0.055 0.000 1.114 168 I CA -1.811 59.518 61.300 0.049 0.000 1.076 168 I CB 2.799 40.825 38.000 0.043 0.000 1.212 168 I HN -0.399 nan 8.210 nan 0.000 0.472 169 P HA 0.155 nan 4.420 nan 0.000 0.271 169 P C -0.981 176.327 177.300 0.014 0.000 1.218 169 P CA -0.266 62.847 63.100 0.022 0.000 0.780 169 P CB 0.678 32.387 31.700 0.015 0.000 0.901 170 K N 3.346 123.737 120.400 -0.016 0.000 2.482 170 K HA 0.622 4.942 4.320 0.001 0.000 0.251 170 K C -1.839 174.677 176.600 -0.140 0.000 0.936 170 K CA -0.695 55.572 56.287 -0.033 0.000 0.791 170 K CB 1.403 33.915 32.500 0.021 0.000 1.213 170 K HN 0.412 nan 8.250 nan 0.000 0.428 171 I N 2.830 123.318 120.570 -0.138 0.000 2.569 171 I HA 0.588 4.759 4.170 0.001 0.000 0.290 171 I C -1.650 174.356 176.117 -0.184 0.000 1.088 171 I CA -0.516 60.661 61.300 -0.205 0.000 1.047 171 I CB 2.007 39.928 38.000 -0.131 0.000 1.237 171 I HN 0.835 nan 8.210 nan 0.000 0.421 172 A N 7.338 130.009 122.820 -0.248 0.000 2.356 172 A HA 0.830 5.151 4.320 0.001 0.000 0.310 172 A C -1.233 176.248 177.584 -0.172 0.000 1.075 172 A CA -0.478 51.451 52.037 -0.179 0.000 0.746 172 A CB 1.599 20.518 19.000 -0.135 0.000 1.221 172 A HN 0.733 nan 8.150 nan 0.000 0.443 173 V N -0.332 119.483 119.914 -0.164 0.000 3.078 173 V HA 0.852 4.973 4.120 0.001 0.000 0.311 173 V C -0.530 175.458 176.094 -0.176 0.000 1.138 173 V CA -0.987 61.228 62.300 -0.142 0.000 1.007 173 V CB 1.841 33.619 31.823 -0.075 0.000 1.045 173 V HN 0.957 nan 8.190 nan 0.000 0.432 174 M N 5.305 124.814 119.600 -0.152 0.000 2.080 174 M HA 0.620 5.101 4.480 0.001 0.000 0.350 174 M C -2.714 173.547 176.300 -0.065 0.000 1.173 174 M CA -2.382 52.834 55.300 -0.140 0.000 1.052 174 M CB 1.512 34.029 32.600 -0.139 0.000 1.577 174 M HN 0.625 nan 8.290 nan 0.000 0.455 175 P HA 0.173 nan 4.420 nan 0.000 0.284 175 P C -1.036 176.259 177.300 -0.008 0.000 1.253 175 P CA -0.047 63.037 63.100 -0.026 0.000 0.800 175 P CB 0.988 32.669 31.700 -0.031 0.000 0.961 176 Q N 0.570 120.376 119.800 0.010 0.000 2.317 176 Q HA 0.131 4.471 4.340 0.001 0.000 0.220 176 Q C 0.562 176.578 176.000 0.026 0.000 0.873 176 Q CA 0.330 56.146 55.803 0.021 0.000 0.936 176 Q CB 0.533 29.289 28.738 0.029 0.000 1.105 176 Q HN 0.636 nan 8.270 nan 0.000 0.520 177 S N -1.791 113.928 115.700 0.032 0.000 2.625 177 S HA 0.361 4.831 4.470 0.001 0.000 0.271 177 S C -0.086 174.527 174.600 0.023 0.000 1.161 177 S CA -0.915 57.312 58.200 0.045 0.000 0.820 177 S CB 1.475 64.735 63.200 0.101 0.000 1.137 177 S HN -0.038 nan 8.310 nan 0.000 0.470 178 K N -0.197 120.195 120.400 -0.013 0.000 2.211 178 K HA -0.003 4.318 4.320 0.001 0.000 0.203 178 K C 1.577 178.123 176.600 -0.091 0.000 1.050 178 K CA 1.067 57.309 56.287 -0.074 0.000 0.945 178 K CB -0.325 32.100 32.500 -0.125 0.000 0.732 178 K HN 0.536 nan 8.250 nan 0.000 0.451 179 H N 1.041 120.099 119.070 -0.020 0.000 2.421 179 H HA -0.096 4.461 4.556 0.001 0.000 0.298 179 H C 1.312 176.621 175.328 -0.030 0.000 1.087 179 H CA 1.279 57.313 56.048 -0.023 0.000 1.330 179 H CB 0.156 29.909 29.762 -0.016 0.000 1.388 179 H HN 0.230 nan 8.280 nan 0.000 0.526 180 D N 0.118 120.571 120.400 0.089 0.000 2.178 180 D HA -0.095 4.546 4.640 0.001 0.000 0.202 180 D C 2.359 178.655 176.300 -0.008 0.000 0.974 180 D CA 0.386 54.405 54.000 0.032 0.000 0.841 180 D CB -0.028 40.784 40.800 0.020 0.000 0.953 180 D HN 0.144 nan 8.370 nan 0.000 0.478 181 V N 0.921 120.821 119.914 -0.024 0.000 2.358 181 V HA -0.190 3.930 4.120 0.001 0.000 0.246 181 V C 2.631 178.677 176.094 -0.081 0.000 1.047 181 V CA 1.007 63.276 62.300 -0.053 0.000 1.035 181 V CB -0.426 31.364 31.823 -0.055 0.000 0.658 181 V HN 0.192 nan 8.190 nan 0.000 0.452 182 L N -0.155 121.022 121.223 -0.076 0.000 2.083 182 L HA -0.172 4.169 4.340 0.001 0.000 0.209 182 L C 2.659 179.475 176.870 -0.091 0.000 1.083 182 L CA 1.901 56.679 54.840 -0.104 0.000 0.752 182 L CB -0.952 41.069 42.059 -0.063 0.000 0.899 182 L HN 0.360 nan 8.230 nan 0.000 0.433 183 T N 0.252 114.783 114.554 -0.038 0.000 2.720 183 T HA -0.196 4.155 4.350 0.001 0.000 0.268 183 T C 1.887 176.559 174.700 -0.047 0.000 1.037 183 T CA 1.055 63.139 62.100 -0.027 0.000 1.144 183 T CB -0.189 68.677 68.868 -0.003 0.000 0.864 183 T HN 0.176 nan 8.240 nan 0.000 0.444 184 L N 0.977 122.164 121.223 -0.059 0.000 2.017 184 L HA -0.002 4.339 4.340 0.001 0.000 0.208 184 L C 2.218 179.033 176.870 -0.092 0.000 1.073 184 L CA 1.749 56.552 54.840 -0.061 0.000 0.745 184 L CB -0.913 41.111 42.059 -0.059 0.000 0.894 184 L HN 0.336 nan 8.230 nan 0.000 0.432 185 L N -0.597 120.522 121.223 -0.172 0.000 2.083 185 L HA -0.203 4.138 4.340 0.001 0.000 0.209 185 L C 2.463 179.173 176.870 -0.267 0.000 1.083 185 L CA 1.554 56.202 54.840 -0.321 0.000 0.752 185 L CB -0.946 40.714 42.059 -0.665 0.000 0.899 185 L HN 0.256 nan 8.230 nan 0.000 0.433 186 T N 0.004 114.447 114.554 -0.185 0.000 2.708 186 T HA -0.151 4.200 4.350 0.001 0.000 0.266 186 T C 2.049 176.743 174.700 -0.011 0.000 1.037 186 T CA 1.351 63.400 62.100 -0.085 0.000 1.146 186 T CB -0.214 68.626 68.868 -0.048 0.000 0.865 186 T HN 0.443 nan 8.240 nan 0.000 0.435 187 A N 1.319 124.135 122.820 -0.007 0.000 1.933 187 A HA -0.118 4.203 4.320 0.001 0.000 0.218 187 A C 2.541 180.153 177.584 0.047 0.000 1.175 187 A CA 2.022 54.078 52.037 0.031 0.000 0.628 187 A CB -1.203 17.806 19.000 0.015 0.000 0.814 187 A HN 0.484 nan 8.150 nan 0.000 0.444 188 T N 0.050 114.619 114.554 0.025 0.000 2.708 188 T HA -0.131 4.220 4.350 0.001 0.000 0.266 188 T C 1.835 176.581 174.700 0.077 0.000 1.037 188 T CA 1.516 63.647 62.100 0.052 0.000 1.146 188 T CB -0.359 68.543 68.868 0.056 0.000 0.865 188 T HN 0.288 nan 8.240 nan 0.000 0.435 189 L N 1.339 122.613 121.223 0.085 0.000 2.017 189 L HA -0.025 4.316 4.340 0.001 0.000 0.208 189 L C 2.469 179.360 176.870 0.035 0.000 1.073 189 L CA 1.774 56.673 54.840 0.098 0.000 0.745 189 L CB -0.618 41.533 42.059 0.153 0.000 0.894 189 L HN 0.114 nan 8.230 nan 0.000 0.432 190 E N -0.905 119.339 120.200 0.074 0.000 2.085 190 E HA -0.291 4.060 4.350 0.001 0.000 0.194 190 E C 2.129 178.816 176.600 0.144 0.000 0.994 190 E CA 1.752 58.234 56.400 0.137 0.000 0.801 190 E CB -0.307 29.528 29.700 0.225 0.000 0.743 190 E HN 0.444 nan 8.360 nan 0.000 0.453 191 M N 1.168 120.864 119.600 0.160 0.000 2.067 191 M HA -0.203 4.278 4.480 0.001 0.000 0.260 191 M C 2.222 178.575 176.300 0.090 0.000 1.069 191 M CA 1.760 57.172 55.300 0.188 0.000 1.117 191 M CB -0.465 32.214 32.600 0.131 0.000 1.334 191 M HN -0.021 nan 8.290 nan 0.000 0.407 192 Q N -0.577 119.244 119.800 0.035 0.000 2.135 192 Q HA -0.248 4.093 4.340 0.001 0.000 0.204 192 Q C 2.021 177.972 176.000 -0.081 0.000 0.981 192 Q CA 1.960 57.760 55.803 -0.005 0.000 0.856 192 Q CB -0.143 28.598 28.738 0.005 0.000 0.902 192 Q HN 0.714 nan 8.270 nan 0.000 0.425 193 Q N -1.491 118.196 119.800 -0.189 0.000 2.137 193 Q HA -0.118 4.222 4.340 0.001 0.000 0.198 193 Q C 1.337 177.044 176.000 -0.488 0.000 0.960 193 Q CA 1.378 56.953 55.803 -0.380 0.000 0.847 193 Q CB 0.218 28.599 28.738 -0.595 0.000 0.915 193 Q HN 0.638 nan 8.270 nan 0.000 0.448 194 H N -2.757 116.186 119.070 -0.211 0.000 2.695 194 H HA 0.079 4.636 4.556 0.001 0.000 0.267 194 H C 0.571 175.582 175.328 -0.529 0.000 0.973 194 H CA 0.477 56.246 56.048 -0.465 0.000 1.223 194 H CB 0.579 29.853 29.762 -0.813 0.000 1.442 194 H HN 0.127 nan 8.280 nan 0.000 0.478 195 Y N 0.216 120.586 120.300 0.116 0.000 2.581 195 Y HA 0.470 5.021 4.550 0.001 0.000 0.271 195 Y C 1.198 177.125 175.900 0.045 0.000 1.100 195 Y CA -0.193 57.953 58.100 0.076 0.000 1.281 195 Y CB 0.263 38.767 38.460 0.073 0.000 1.237 195 Y HN 0.038 nan 8.280 nan 0.000 0.514 196 A N 1.801 124.717 122.820 0.159 0.000 2.488 196 A HA 0.224 4.544 4.320 0.001 0.000 0.249 196 A C 0.424 178.043 177.584 0.059 0.000 1.083 196 A CA 0.467 52.562 52.037 0.096 0.000 0.768 196 A CB -0.212 18.828 19.000 0.067 0.000 1.017 196 A HN 0.477 nan 8.150 nan 0.000 0.496 197 D N 1.601 122.033 120.400 0.053 0.000 2.563 197 D HA 0.135 4.776 4.640 0.001 0.000 0.237 197 D C 0.185 176.498 176.300 0.021 0.000 1.282 197 D CA -0.208 53.813 54.000 0.034 0.000 0.816 197 D CB 0.030 40.854 40.800 0.041 0.000 1.066 197 D HN 0.733 nan 8.370 nan 0.000 0.501 198 R N -1.359 119.153 120.500 0.020 0.000 2.712 198 R HA 0.544 4.885 4.340 0.001 0.000 0.272 198 R C -3.429 172.874 176.300 0.006 0.000 1.032 198 R CA -1.535 54.568 56.100 0.006 0.000 0.874 198 R CB -0.134 30.173 30.300 0.011 0.000 1.256 198 R HN -0.326 nan 8.270 nan 0.000 0.468 199 P HA 0.102 nan 4.420 nan 0.000 0.267 199 P C -0.893 176.414 177.300 0.011 0.000 1.200 199 P CA -0.294 62.803 63.100 -0.006 0.000 0.772 199 P CB 0.676 32.361 31.700 -0.025 0.000 0.855 200 V N 4.146 124.072 119.914 0.019 0.000 2.789 200 V HA 0.451 4.571 4.120 0.001 0.000 0.311 200 V C -0.037 176.077 176.094 0.033 0.000 1.073 200 V CA -0.529 61.788 62.300 0.028 0.000 0.921 200 V CB 2.082 33.925 31.823 0.034 0.000 1.009 200 V HN 0.353 nan 8.190 nan 0.000 0.426 201 I N 3.784 124.377 120.570 0.039 0.000 2.436 201 I HA 0.652 4.823 4.170 0.001 0.000 0.289 201 I C -0.068 176.073 176.117 0.041 0.000 1.010 201 I CA -0.209 61.125 61.300 0.058 0.000 1.098 201 I CB 2.227 40.287 38.000 0.099 0.000 1.266 201 I HN 0.809 nan 8.210 nan 0.000 0.434 202 T N 4.630 119.210 114.554 0.042 0.000 2.896 202 T HA 0.871 5.221 4.350 0.001 0.000 0.297 202 T C -0.674 174.039 174.700 0.021 0.000 1.108 202 T CA -0.816 61.292 62.100 0.013 0.000 1.004 202 T CB 2.458 71.331 68.868 0.008 0.000 1.159 202 T HN 0.586 nan 8.240 nan 0.000 0.499 203 M N -0.023 119.569 119.600 -0.014 0.000 2.523 203 M HA 0.569 5.050 4.480 0.001 0.000 0.287 203 M C -1.746 174.519 176.300 -0.058 0.000 1.160 203 M CA -0.656 54.634 55.300 -0.017 0.000 0.902 203 M CB 1.295 33.896 32.600 0.003 0.000 1.752 203 M HN 0.702 nan 8.290 nan 0.000 0.504 204 S N 2.482 118.149 115.700 -0.054 0.000 2.437 204 S HA 0.786 5.257 4.470 0.001 0.000 0.305 204 S C -0.273 174.276 174.600 -0.086 0.000 1.109 204 S CA -0.649 57.507 58.200 -0.075 0.000 1.099 204 S CB 0.803 63.970 63.200 -0.056 0.000 1.004 204 S HN 0.737 nan 8.310 nan 0.000 0.475 205 M N 3.526 123.046 119.600 -0.133 0.000 2.154 205 M HA 0.632 5.113 4.480 0.001 0.000 0.251 205 M C 0.691 176.933 176.300 -0.096 0.000 1.200 205 M CA 0.067 55.280 55.300 -0.145 0.000 0.967 205 M CB 0.457 32.896 32.600 -0.269 0.000 1.362 205 M HN 0.976 nan 8.290 nan 0.000 0.522 206 A N 0.104 122.877 122.820 -0.078 0.000 6.325 206 A HA -0.205 4.116 4.320 0.001 0.000 0.352 206 A C 0.789 178.357 177.584 -0.026 0.000 1.933 206 A CA 0.858 52.870 52.037 -0.043 0.000 0.613 206 A CB -1.063 17.912 19.000 -0.041 0.000 1.856 206 A HN 0.991 nan 8.150 nan 0.000 0.410 207 K N -0.048 120.344 120.400 -0.015 0.000 2.057 207 K HA -0.167 4.154 4.320 0.001 0.000 0.207 207 K C 1.772 178.365 176.600 -0.012 0.000 1.049 207 K CA 2.007 58.289 56.287 -0.008 0.000 0.931 207 K CB -0.257 32.241 32.500 -0.003 0.000 0.714 207 K HN 0.650 nan 8.250 nan 0.000 0.440 208 E N -0.771 119.419 120.200 -0.016 0.000 2.160 208 E HA -0.151 4.200 4.350 0.001 0.000 0.195 208 E C 1.705 178.291 176.600 -0.023 0.000 0.991 208 E CA 1.167 57.556 56.400 -0.019 0.000 0.810 208 E CB -0.060 29.628 29.700 -0.020 0.000 0.742 208 E HN 0.530 nan 8.360 nan 0.000 0.466 209 G N 0.597 109.380 108.800 -0.028 0.000 3.042 209 G HA2 0.018 3.978 3.960 0.001 0.000 0.212 209 G HA3 0.018 3.978 3.960 0.001 0.000 0.212 209 G C 1.535 176.426 174.900 -0.015 0.000 1.166 209 G CA -0.201 44.881 45.100 -0.030 0.000 0.767 209 G HN 0.043 nan 8.290 nan 0.000 0.546 210 V N 1.017 120.926 119.914 -0.007 0.000 2.370 210 V HA -0.258 3.863 4.120 0.001 0.000 0.252 210 V C 2.611 178.717 176.094 0.019 0.000 1.068 210 V CA 1.744 64.047 62.300 0.007 0.000 1.061 210 V CB -0.372 31.456 31.823 0.008 0.000 0.656 210 V HN 0.445 nan 8.190 nan 0.000 0.455 211 I N 1.181 121.762 120.570 0.018 0.000 2.264 211 I HA -0.230 3.941 4.170 0.001 0.000 0.248 211 I C 2.645 178.797 176.117 0.058 0.000 1.111 211 I CA 2.021 63.344 61.300 0.038 0.000 1.382 211 I CB -0.410 37.610 38.000 0.034 0.000 1.060 211 I HN 0.485 nan 8.210 nan 0.000 0.418 212 S N 0.145 115.867 115.700 0.037 0.000 2.442 212 S HA -0.149 4.322 4.470 0.001 0.000 0.236 212 S C 2.050 176.689 174.600 0.065 0.000 1.007 212 S CA 0.728 58.958 58.200 0.049 0.000 0.965 212 S CB -0.627 62.577 63.200 0.008 0.000 0.773 212 S HN 0.543 nan 8.310 nan 0.000 0.504 213 R N 0.251 120.783 120.500 0.054 0.000 2.276 213 R HA 0.347 4.688 4.340 0.001 0.000 0.196 213 R C 1.613 177.949 176.300 0.059 0.000 0.961 213 R CA 0.564 56.701 56.100 0.062 0.000 1.024 213 R CB -0.210 30.125 30.300 0.059 0.000 0.940 213 R HN 0.440 nan 8.270 nan 0.000 0.480 214 L N -0.951 120.308 121.223 0.059 0.000 2.425 214 L HA 0.272 4.612 4.340 0.001 0.000 0.215 214 L C 1.691 178.595 176.870 0.058 0.000 1.065 214 L CA 0.133 55.004 54.840 0.051 0.000 0.842 214 L CB 0.070 42.156 42.059 0.044 0.000 1.033 214 L HN -0.003 nan 8.230 nan 0.000 0.474 215 A N 0.479 123.357 122.820 0.096 0.000 2.412 215 A HA 0.318 4.639 4.320 0.001 0.000 0.253 215 A C 1.922 179.575 177.584 0.115 0.000 1.334 215 A CA 0.518 52.624 52.037 0.115 0.000 0.929 215 A CB -0.864 18.297 19.000 0.268 0.000 0.983 215 A HN 0.347 nan 8.150 nan 0.000 0.508 216 G N 0.151 108.999 108.800 0.079 0.000 2.418 216 G HA2 -0.276 3.685 3.960 0.001 0.000 0.217 216 G HA3 -0.276 3.685 3.960 0.001 0.000 0.217 216 G C 1.318 176.233 174.900 0.024 0.000 1.158 216 G CA 1.064 46.206 45.100 0.069 0.000 0.771 216 G HN 0.657 nan 8.290 nan 0.000 0.545 217 E N -0.204 119.989 120.200 -0.012 0.000 2.153 217 E HA -0.084 4.267 4.350 0.001 0.000 0.194 217 E C 2.557 179.099 176.600 -0.096 0.000 0.988 217 E CA 0.901 57.280 56.400 -0.035 0.000 0.811 217 E CB 0.021 29.715 29.700 -0.010 0.000 0.746 217 E HN 0.312 nan 8.360 nan 0.000 0.466 218 V N -0.062 119.731 119.914 -0.202 0.000 2.302 218 V HA -0.163 3.958 4.120 0.001 0.000 0.243 218 V C 1.649 177.435 176.094 -0.513 0.000 1.036 218 V CA 1.482 63.507 62.300 -0.458 0.000 1.020 218 V CB -0.444 30.895 31.823 -0.806 0.000 0.657 218 V HN 0.266 nan 8.190 nan 0.000 0.453 219 F N 0.572 120.522 119.950 -0.000 0.000 2.776 219 F HA 0.492 5.020 4.527 0.001 0.000 0.300 219 F C 1.753 177.549 175.800 -0.007 0.000 1.116 219 F CA 0.669 58.666 58.000 -0.004 0.000 1.375 219 F CB -0.066 38.934 39.000 0.001 0.000 1.109 219 F HN 0.283 nan 8.300 nan 0.000 0.585 220 G N -0.066 108.798 108.800 0.107 0.000 2.148 220 G HA2 -0.178 3.782 3.960 0.001 0.000 0.157 220 G HA3 -0.178 3.782 3.960 0.001 0.000 0.157 220 G C 0.019 174.954 174.900 0.058 0.000 1.012 220 G CA -0.040 45.100 45.100 0.066 0.000 0.677 220 G HN 0.293 nan 8.290 nan 0.000 0.506 221 S N 0.184 115.923 115.700 0.065 0.000 2.422 221 S HA 0.683 5.154 4.470 0.001 0.000 0.298 221 S C 1.437 176.054 174.600 0.028 0.000 1.118 221 S CA 0.763 58.994 58.200 0.052 0.000 1.083 221 S CB 1.103 64.344 63.200 0.069 0.000 0.971 221 S HN 1.470 nan 8.310 nan 0.000 0.478 222 A N 3.973 126.802 122.820 0.016 0.000 2.206 222 A HA 0.599 4.920 4.320 0.001 0.000 0.211 222 A C 0.893 178.467 177.584 -0.017 0.000 1.158 222 A CA 0.741 52.775 52.037 -0.005 0.000 0.761 222 A CB -0.286 18.707 19.000 -0.012 0.000 0.801 222 A HN 1.246 nan 8.150 nan 0.000 0.473 223 A N -2.313 120.504 122.820 -0.004 0.000 2.604 223 A HA 0.662 4.982 4.320 0.001 0.000 0.295 223 A C -0.475 177.109 177.584 0.001 0.000 1.067 223 A CA 0.228 52.245 52.037 -0.032 0.000 0.683 223 A CB 0.777 19.736 19.000 -0.068 0.000 1.281 223 A HN 0.479 nan 8.150 nan 0.000 0.407 224 T N 0.032 114.563 114.554 -0.037 0.000 2.900 224 T HA 0.709 5.060 4.350 0.001 0.000 0.303 224 T C -1.682 173.006 174.700 -0.021 0.000 1.142 224 T CA -0.285 61.843 62.100 0.048 0.000 1.007 224 T CB 0.564 69.463 68.868 0.052 0.000 1.156 224 T HN 0.483 nan 8.240 nan 0.000 0.490 225 F N 1.530 121.487 119.950 0.011 0.000 2.421 225 F HA 0.720 5.247 4.527 0.001 0.000 0.337 225 F C 1.054 176.853 175.800 -0.002 0.000 1.105 225 F CA -0.071 57.932 58.000 0.005 0.000 1.049 225 F CB 2.059 41.063 39.000 0.008 0.000 1.139 225 F HN 0.755 nan 8.300 nan 0.000 0.479 226 G N 0.578 109.461 108.800 0.138 0.000 2.569 226 G HA2 0.719 4.680 3.960 0.001 0.000 0.300 226 G HA3 0.719 4.680 3.960 0.001 0.000 0.300 226 G C -1.857 173.075 174.900 0.054 0.000 1.269 226 G CA -0.990 44.154 45.100 0.075 0.000 0.959 226 G HN 0.832 nan 8.290 nan 0.000 0.478 227 A N -0.121 122.713 122.820 0.022 0.000 2.324 227 A HA 0.677 4.997 4.320 0.001 0.000 0.330 227 A C 0.657 178.205 177.584 -0.061 0.000 1.165 227 A CA -0.510 51.525 52.037 -0.004 0.000 0.813 227 A CB 1.697 20.705 19.000 0.013 0.000 1.197 227 A HN 0.742 nan 8.150 nan 0.000 0.484 228 V N 1.863 121.696 119.914 -0.135 0.000 2.391 228 V HA 0.022 4.143 4.120 0.001 0.000 0.237 228 V C 1.961 177.990 176.094 -0.109 0.000 1.046 228 V CA 1.510 63.673 62.300 -0.229 0.000 1.053 228 V CB -0.375 31.050 31.823 -0.662 0.000 0.704 228 V HN 0.876 nan 8.190 nan 0.000 0.475 229 K N 0.039 120.410 120.400 -0.047 0.000 2.309 229 K HA 0.270 4.591 4.320 0.001 0.000 0.210 229 K C 0.701 177.317 176.600 0.027 0.000 1.114 229 K CA 0.339 56.636 56.287 0.017 0.000 0.912 229 K CB 0.127 32.672 32.500 0.075 0.000 1.198 229 K HN 0.667 nan 8.250 nan 0.000 0.471 230 Q N -0.183 119.643 119.800 0.044 0.000 2.413 230 Q HA 0.723 5.064 4.340 0.001 0.000 0.276 230 Q C -1.139 174.880 176.000 0.031 0.000 1.099 230 Q CA -0.887 54.938 55.803 0.036 0.000 0.814 230 Q CB 2.172 30.935 28.738 0.041 0.000 1.379 230 Q HN 0.028 nan 8.270 nan 0.000 0.436 231 A N 1.202 124.038 122.820 0.027 0.000 2.388 231 A HA 0.364 4.685 4.320 0.001 0.000 0.257 231 A C 0.698 178.292 177.584 0.016 0.000 1.095 231 A CA -0.104 51.949 52.037 0.026 0.000 0.791 231 A CB 0.429 19.445 19.000 0.026 0.000 1.029 231 A HN 0.919 nan 8.150 nan 0.000 0.489 232 S N 0.615 116.317 115.700 0.004 0.000 2.548 232 S HA 0.514 4.984 4.470 0.001 0.000 0.215 232 S C 0.496 175.088 174.600 -0.013 0.000 0.976 232 S CA 0.428 58.612 58.200 -0.027 0.000 0.908 232 S CB -0.202 62.964 63.200 -0.056 0.000 0.781 232 S HN 1.915 nan 8.310 nan 0.000 0.519 233 A N 1.681 124.499 122.820 -0.004 0.000 2.594 233 A HA 0.693 5.014 4.320 0.001 0.000 0.296 233 A C -3.218 174.375 177.584 0.015 0.000 1.061 233 A CA -1.641 50.412 52.037 0.028 0.000 0.689 233 A CB 0.628 19.600 19.000 -0.046 0.000 1.280 233 A HN 0.125 nan 8.150 nan 0.000 0.406 234 P HA 0.368 nan 4.420 nan 0.000 0.267 234 P C 0.937 178.221 177.300 -0.027 0.000 1.205 234 P CA 1.652 64.754 63.100 0.003 0.000 0.765 234 P CB 1.029 32.735 31.700 0.011 0.000 0.828 235 G N 2.056 110.850 108.800 -0.009 0.000 2.259 235 G HA2 -0.194 3.767 3.960 0.001 0.000 0.217 235 G HA3 -0.194 3.767 3.960 0.001 0.000 0.217 235 G C 0.138 175.043 174.900 0.009 0.000 1.001 235 G CA -0.434 44.661 45.100 -0.008 0.000 0.627 235 G HN 0.577 nan 8.290 nan 0.000 0.501 236 Q N 1.041 120.851 119.800 0.017 0.000 2.330 236 Q HA 0.491 4.832 4.340 0.001 0.000 0.279 236 Q C 0.889 176.907 176.000 0.030 0.000 1.024 236 Q CA 0.821 56.647 55.803 0.039 0.000 0.900 236 Q CB 0.814 29.584 28.738 0.054 0.000 1.221 236 Q HN 0.799 nan 8.270 nan 0.000 0.396 237 I N -1.652 118.938 120.570 0.033 0.000 2.982 237 I HA 0.737 4.908 4.170 0.001 0.000 0.312 237 I C -0.215 175.913 176.117 0.019 0.000 1.041 237 I CA -1.530 59.784 61.300 0.022 0.000 1.053 237 I CB 1.372 39.384 38.000 0.020 0.000 1.248 237 I HN 0.534 nan 8.210 nan 0.000 0.471 238 A N 2.493 125.320 122.820 0.010 0.000 2.565 238 A HA 0.223 4.543 4.320 0.001 0.000 0.237 238 A C 1.345 178.932 177.584 0.004 0.000 1.053 238 A CA 0.215 52.253 52.037 0.002 0.000 0.755 238 A CB 0.088 19.088 19.000 -0.000 0.000 0.980 238 A HN 1.106 nan 8.150 nan 0.000 0.506 239 V N 1.424 121.336 119.914 -0.003 0.000 2.392 239 V HA -0.301 3.819 4.120 0.001 0.000 0.249 239 V C 1.983 178.084 176.094 0.011 0.000 1.059 239 V CA 2.138 64.443 62.300 0.009 0.000 1.051 239 V CB -1.320 30.514 31.823 0.019 0.000 0.658 239 V HN 0.967 nan 8.190 nan 0.000 0.455 240 N N 0.924 119.626 118.700 0.004 0.000 2.188 240 N HA -0.214 4.526 4.740 0.001 0.000 0.184 240 N C 1.391 176.904 175.510 0.004 0.000 1.018 240 N CA 1.944 54.996 53.050 0.003 0.000 0.858 240 N CB -0.644 37.842 38.487 -0.001 0.000 0.989 240 N HN 0.486 nan 8.380 nan 0.000 0.426 241 D N 0.926 121.329 120.400 0.006 0.000 2.149 241 D HA -0.058 4.582 4.640 0.001 0.000 0.201 241 D C 2.097 178.403 176.300 0.011 0.000 0.972 241 D CA 0.275 54.279 54.000 0.008 0.000 0.835 241 D CB -0.326 40.479 40.800 0.009 0.000 0.966 241 D HN 0.164 nan 8.370 nan 0.000 0.476 242 L N 1.045 122.275 121.223 0.013 0.000 2.046 242 L HA -0.106 4.235 4.340 0.001 0.000 0.208 242 L C 2.251 179.127 176.870 0.011 0.000 1.077 242 L CA 1.675 56.525 54.840 0.016 0.000 0.747 242 L CB -0.369 41.702 42.059 0.021 0.000 0.896 242 L HN -0.159 nan 8.230 nan 0.000 0.432 243 R N -1.138 119.366 120.500 0.007 0.000 2.096 243 R HA -0.128 4.212 4.340 0.001 0.000 0.235 243 R C 2.259 178.561 176.300 0.003 0.000 1.127 243 R CA 1.561 57.662 56.100 0.001 0.000 0.968 243 R CB -0.180 30.120 30.300 -0.000 0.000 0.861 243 R HN 0.458 nan 8.270 nan 0.000 0.440 244 S N -0.292 115.411 115.700 0.006 0.000 2.348 244 S HA -0.115 4.356 4.470 0.001 0.000 0.221 244 S C 1.900 176.508 174.600 0.012 0.000 1.033 244 S CA 1.424 59.628 58.200 0.008 0.000 1.010 244 S CB -0.174 63.030 63.200 0.007 0.000 0.891 244 S HN 0.149 nan 8.310 nan 0.000 0.442 245 V N 2.359 122.280 119.914 0.013 0.000 2.407 245 V HA -0.144 3.977 4.120 0.001 0.000 0.248 245 V C 2.146 178.252 176.094 0.020 0.000 1.055 245 V CA 1.382 63.691 62.300 0.016 0.000 1.049 245 V CB -0.791 31.042 31.823 0.017 0.000 0.662 245 V HN 0.415 nan 8.190 nan 0.000 0.455 246 L N -1.223 120.009 121.223 0.015 0.000 2.056 246 L HA -0.190 4.150 4.340 0.001 0.000 0.207 246 L C 2.541 179.434 176.870 0.038 0.000 1.078 246 L CA 1.678 56.526 54.840 0.013 0.000 0.749 246 L CB -0.458 41.594 42.059 -0.011 0.000 0.901 246 L HN 0.325 nan 8.230 nan 0.000 0.433 247 M N -0.599 119.024 119.600 0.037 0.000 2.132 247 M HA -0.187 4.293 4.480 0.001 0.000 0.263 247 M C 2.317 178.662 176.300 0.075 0.000 1.065 247 M CA 1.751 57.094 55.300 0.072 0.000 1.122 247 M CB -0.331 32.295 32.600 0.043 0.000 1.365 247 M HN 0.185 nan 8.290 nan 0.000 0.411 248 I N 0.132 120.726 120.570 0.041 0.000 2.179 248 I HA -0.298 3.872 4.170 0.001 0.000 0.242 248 I C 2.338 178.469 176.117 0.023 0.000 1.088 248 I CA 0.994 62.308 61.300 0.024 0.000 1.357 248 I CB -0.327 37.681 38.000 0.014 0.000 1.051 248 I HN 0.232 nan 8.210 nan 0.000 0.409 249 L N 0.011 121.254 121.223 0.033 0.000 2.201 249 L HA -0.225 4.116 4.340 0.001 0.000 0.212 249 L C 2.502 179.401 176.870 0.048 0.000 1.105 249 L CA 1.829 56.683 54.840 0.024 0.000 0.775 249 L CB -0.986 41.084 42.059 0.019 0.000 0.913 249 L HN 0.321 nan 8.230 nan 0.000 0.440 250 H N -1.142 117.909 119.070 -0.031 0.000 2.403 250 H HA -0.019 4.538 4.556 0.001 0.000 0.298 250 H C 0.977 176.287 175.328 -0.030 0.000 1.059 250 H CA 1.130 57.159 56.048 -0.033 0.000 1.363 250 H CB 0.522 30.268 29.762 -0.027 0.000 1.410 250 H HN 0.372 nan 8.280 nan 0.000 0.528 251 N N 0.866 119.503 118.700 -0.105 0.000 2.336 251 N HA 0.075 4.816 4.740 0.001 0.000 0.189 251 N C 0.534 175.981 175.510 -0.105 0.000 1.113 251 N CA 0.374 53.330 53.050 -0.157 0.000 0.858 251 N CB 0.475 38.920 38.487 -0.070 0.000 0.970 251 N HN 0.261 nan 8.380 nan 0.000 0.471 252 A N 0.000 122.775 122.820 -0.075 0.000 2.254 252 A HA 0.000 4.321 4.320 0.001 0.000 0.244 252 A CA 0.000 52.004 52.037 -0.056 0.000 0.836 252 A CB 0.000 18.975 19.000 -0.041 0.000 0.831 252 A HN 0.000 nan 8.150 nan 0.000 0.486