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 2yvl_1_C DATA FIRST_RESID 2 DATA SEQUENCE NSFKEGEYVL IRFGEKKFLR KLLPKQSLSV KKSVLKFDEV IGKPEGVKIN DATA SEQUENCE GFEVYRPTLE EIILLGFERK TQIIYPKDSF YIALKLNLNK EKRVLEFGTG DATA SEQUENCE SGALLAVLSE VAGEVWTFEA VEEFYKTAQK NLKKFNLGKN VKFFNVDFKD DATA SEQUENCE AEVPEGIFHA AFVDVREPWH YLEKVHKSLM EGAPVGFLLP TANQVIKLLE DATA SEQUENCE SIENYFGNLE VVEILHRHYK TISERFRPED QMVAHTAYLV FGRKLKT 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.398 175.510 -0.187 0.000 1.280 2 N CA 0.000 52.990 53.050 -0.099 0.000 0.885 2 N CB 0.000 38.433 38.487 -0.090 0.000 1.341 3 S N 0.324 115.933 115.700 -0.152 0.000 2.579 3 S HA 0.320 4.792 4.470 0.004 0.000 0.275 3 S C 0.420 174.923 174.600 -0.163 0.000 1.345 3 S CA -0.094 57.992 58.200 -0.191 0.000 1.031 3 S CB 0.478 63.636 63.200 -0.068 0.000 0.892 3 S HN 0.138 nan 8.310 nan 0.000 0.529 4 F N 1.946 121.898 119.950 0.003 0.000 2.578 4 F HA 0.119 4.648 4.527 0.004 0.000 0.381 4 F C 1.017 176.809 175.800 -0.012 0.000 1.069 4 F CA 0.187 58.184 58.000 -0.005 0.000 1.231 4 F CB 0.323 39.313 39.000 -0.017 0.000 1.086 4 F HN 0.337 nan 8.300 nan 0.000 0.564 5 K N 2.340 122.851 120.400 0.185 0.000 2.166 5 K HA 0.300 4.622 4.320 0.004 0.000 0.245 5 K C -0.528 176.103 176.600 0.051 0.000 0.967 5 K CA -1.094 55.245 56.287 0.087 0.000 0.863 5 K CB 1.337 33.870 32.500 0.054 0.000 1.107 5 K HN 0.614 nan 8.250 nan 0.000 0.436 6 E N 0.043 120.252 120.200 0.015 0.000 2.383 6 E HA 0.247 4.599 4.350 0.004 0.000 0.264 6 E C 0.529 177.095 176.600 -0.056 0.000 1.050 6 E CA -0.009 56.376 56.400 -0.024 0.000 0.896 6 E CB 0.619 30.311 29.700 -0.014 0.000 0.982 6 E HN 0.675 nan 8.360 nan 0.000 0.424 7 G N 2.220 110.952 108.800 -0.113 0.000 2.253 7 G HA2 -0.382 3.580 3.960 0.004 0.000 0.251 7 G HA3 -0.382 3.580 3.960 0.004 0.000 0.251 7 G C 0.117 174.869 174.900 -0.245 0.000 0.998 7 G CA 0.523 45.523 45.100 -0.167 0.000 0.621 7 G HN 0.897 nan 8.290 nan 0.000 0.524 8 E N -0.016 120.088 120.200 -0.160 0.000 2.349 8 E HA 0.549 4.902 4.350 0.004 0.000 0.262 8 E C -0.533 175.952 176.600 -0.192 0.000 1.088 8 E CA -1.023 55.318 56.400 -0.097 0.000 0.899 8 E CB 0.625 30.363 29.700 0.065 0.000 1.044 8 E HN 0.339 nan 8.360 nan 0.000 0.420 9 Y N 1.168 121.498 120.300 0.051 0.000 2.335 9 Y HA 0.347 4.899 4.550 0.004 0.000 0.331 9 Y C 0.139 176.079 175.900 0.067 0.000 1.094 9 Y CA -0.447 57.697 58.100 0.074 0.000 1.253 9 Y CB 1.553 40.164 38.460 0.251 0.000 1.203 9 Y HN 0.305 nan 8.280 nan 0.000 0.508 10 V N 5.633 125.598 119.914 0.086 0.000 2.769 10 V HA 0.507 4.629 4.120 0.004 0.000 0.312 10 V C -1.303 174.844 176.094 0.088 0.000 1.061 10 V CA -1.127 61.164 62.300 -0.014 0.000 0.931 10 V CB 2.040 33.615 31.823 -0.413 0.000 1.010 10 V HN 0.642 nan 8.190 nan 0.000 0.433 11 L N 6.790 128.112 121.223 0.164 0.000 2.265 11 L HA 0.628 4.970 4.340 0.004 0.000 0.289 11 L C -0.636 176.392 176.870 0.265 0.000 1.033 11 L CA 0.246 55.218 54.840 0.219 0.000 0.814 11 L CB 1.009 43.209 42.059 0.235 0.000 1.203 11 L HN 0.593 nan 8.230 nan 0.000 0.423 12 I N 5.338 126.081 120.570 0.289 0.000 2.354 12 I HA 0.468 4.640 4.170 0.004 0.000 0.292 12 I C -0.036 176.376 176.117 0.491 0.000 0.989 12 I CA -0.488 61.032 61.300 0.366 0.000 1.188 12 I CB 1.304 39.518 38.000 0.356 0.000 1.342 12 I HN 0.531 nan 8.210 nan 0.000 0.457 13 R N 6.165 126.941 120.500 0.460 0.000 2.387 13 R HA 0.498 4.841 4.340 0.004 0.000 0.314 13 R C -1.883 174.666 176.300 0.414 0.000 0.958 13 R CA -0.633 55.714 56.100 0.413 0.000 0.846 13 R CB 1.408 31.895 30.300 0.312 0.000 1.147 13 R HN 0.537 nan 8.270 nan 0.000 0.447 14 F N 4.255 124.348 119.950 0.238 0.000 2.612 14 F HA 0.361 4.891 4.527 0.004 0.000 0.332 14 F C 0.528 176.352 175.800 0.039 0.000 1.167 14 F CA 0.727 58.725 58.000 -0.005 0.000 0.970 14 F CB 1.388 40.238 39.000 -0.249 0.000 1.234 14 F HN 0.875 nan 8.300 nan 0.000 0.453 15 G N 5.073 113.640 108.800 -0.390 0.000 2.565 15 G HA2 -0.347 3.615 3.960 0.004 0.000 0.295 15 G HA3 -0.347 3.615 3.960 0.004 0.000 0.295 15 G C 0.772 175.645 174.900 -0.045 0.000 1.165 15 G CA 0.619 45.586 45.100 -0.221 0.000 0.977 15 G HN 0.649 nan 8.290 nan 0.000 0.546 16 E N 1.337 121.538 120.200 0.003 0.000 2.478 16 E HA 0.132 4.484 4.350 0.004 0.000 0.194 16 E C 0.548 177.143 176.600 -0.008 0.000 1.045 16 E CA 0.540 56.941 56.400 0.003 0.000 0.868 16 E CB 0.107 29.805 29.700 -0.003 0.000 0.885 16 E HN 0.506 nan 8.360 nan 0.000 0.505 17 K N 1.066 121.479 120.400 0.020 0.000 2.156 17 K HA 0.408 4.730 4.320 0.004 0.000 0.254 17 K C -0.472 176.035 176.600 -0.156 0.000 0.950 17 K CA -0.567 55.645 56.287 -0.126 0.000 0.849 17 K CB 1.920 34.303 32.500 -0.196 0.000 1.100 17 K HN -0.218 nan 8.250 nan 0.000 0.434 18 K N 1.777 121.984 120.400 -0.322 0.000 2.164 18 K HA 0.474 4.797 4.320 0.004 0.000 0.258 18 K C -1.115 175.215 176.600 -0.450 0.000 0.951 18 K CA -0.629 55.546 56.287 -0.186 0.000 0.844 18 K CB 0.942 33.398 32.500 -0.075 0.000 1.099 18 K HN 0.339 nan 8.250 nan 0.000 0.435 19 F N 1.921 121.956 119.950 0.142 0.000 2.556 19 F HA 0.384 4.914 4.527 0.004 0.000 0.314 19 F C -0.662 175.210 175.800 0.121 0.000 1.106 19 F CA -1.051 57.029 58.000 0.133 0.000 0.911 19 F CB 1.319 40.417 39.000 0.164 0.000 1.190 19 F HN 0.198 nan 8.300 nan 0.000 0.448 20 L N 4.904 126.290 121.223 0.272 0.000 2.287 20 L HA 0.667 5.009 4.340 0.004 0.000 0.287 20 L C -0.880 176.139 176.870 0.248 0.000 1.022 20 L CA -0.208 54.772 54.840 0.232 0.000 0.814 20 L CB 0.374 42.544 42.059 0.186 0.000 1.217 20 L HN 0.479 nan 8.230 nan 0.000 0.420 21 R N 4.103 124.699 120.500 0.159 0.000 2.621 21 R HA 0.333 4.675 4.340 0.004 0.000 0.284 21 R C -1.028 175.160 176.300 -0.186 0.000 0.998 21 R CA -0.909 55.197 56.100 0.011 0.000 0.895 21 R CB 1.935 32.159 30.300 -0.127 0.000 1.195 21 R HN 0.570 nan 8.270 nan 0.000 0.450 22 K N 2.399 122.645 120.400 -0.257 0.000 2.368 22 K HA 0.100 4.422 4.320 0.004 0.000 0.282 22 K C -0.194 176.087 176.600 -0.531 0.000 1.035 22 K CA -0.525 55.408 56.287 -0.591 0.000 0.973 22 K CB 0.560 32.666 32.500 -0.657 0.000 0.957 22 K HN 0.196 nan 8.250 nan 0.000 0.474 23 L N 6.568 127.481 121.223 -0.515 0.000 2.451 23 L HA 0.138 4.481 4.340 0.004 0.000 0.272 23 L C -0.512 176.262 176.870 -0.160 0.000 1.258 23 L CA 0.651 55.228 54.840 -0.438 0.000 1.132 23 L CB -0.645 41.222 42.059 -0.319 0.000 1.361 23 L HN 0.523 nan 8.230 nan 0.000 0.438 24 L N 4.873 126.102 121.223 0.011 0.000 2.289 24 L HA 0.438 4.780 4.340 0.004 0.000 0.285 24 L C -1.893 175.051 176.870 0.124 0.000 1.049 24 L CA -2.023 52.856 54.840 0.065 0.000 0.804 24 L CB 1.179 43.274 42.059 0.060 0.000 1.195 24 L HN 0.285 nan 8.230 nan 0.000 0.428 25 P HA 0.009 nan 4.420 nan 0.000 0.264 25 P C -0.053 177.249 177.300 0.003 0.000 1.183 25 P CA 0.211 63.328 63.100 0.027 0.000 0.763 25 P CB 0.440 32.143 31.700 0.005 0.000 0.807 26 K N -0.870 119.516 120.400 -0.024 0.000 3.571 26 K HA -0.260 4.062 4.320 0.004 0.000 0.275 26 K C 0.489 177.010 176.600 -0.132 0.000 1.034 26 K CA 1.296 57.542 56.287 -0.069 0.000 1.116 26 K CB -1.092 31.376 32.500 -0.053 0.000 1.386 26 K HN 0.597 nan 8.250 nan 0.000 0.466 27 Q N 0.668 120.388 119.800 -0.134 0.000 2.396 27 Q HA 0.360 4.702 4.340 0.004 0.000 0.221 27 Q C 0.100 175.666 176.000 -0.723 0.000 1.025 27 Q CA 0.255 55.899 55.803 -0.265 0.000 0.946 27 Q CB 1.415 30.095 28.738 -0.096 0.000 1.224 27 Q HN 0.350 nan 8.270 nan 0.000 0.539 28 S N -0.073 115.086 115.700 -0.902 0.000 2.656 28 S HA 0.671 5.143 4.470 0.004 0.000 0.273 28 S C -1.781 172.256 174.600 -0.938 0.000 1.168 28 S CA -0.969 56.489 58.200 -1.237 0.000 0.817 28 S CB 1.036 63.840 63.200 -0.659 0.000 1.146 28 S HN 0.427 nan 8.310 nan 0.000 0.475 29 L N 2.065 122.841 121.223 -0.745 0.000 2.349 29 L HA 0.784 5.126 4.340 0.004 0.000 0.278 29 L C -0.669 175.940 176.870 -0.435 0.000 0.996 29 L CA -0.020 54.569 54.840 -0.419 0.000 0.825 29 L CB 1.923 43.825 42.059 -0.262 0.000 1.243 29 L HN 0.959 nan 8.230 nan 0.000 0.412 30 S N 4.679 120.199 115.700 -0.301 0.000 2.530 30 S HA 0.798 5.270 4.470 0.004 0.000 0.322 30 S C -0.577 173.911 174.600 -0.187 0.000 1.085 30 S CA -0.435 57.630 58.200 -0.225 0.000 1.096 30 S CB 1.267 64.365 63.200 -0.171 0.000 0.988 30 S HN 0.987 nan 8.310 nan 0.000 0.466 31 V N 0.153 119.954 119.914 -0.188 0.000 2.531 31 V HA 0.668 4.790 4.120 0.004 0.000 0.301 31 V C 0.028 176.037 176.094 -0.141 0.000 1.034 31 V CA -1.134 61.063 62.300 -0.172 0.000 0.865 31 V CB 1.001 32.684 31.823 -0.233 0.000 0.995 31 V HN 1.125 nan 8.190 nan 0.000 0.424 32 K N 3.976 124.356 120.400 -0.033 0.000 3.278 32 K HA -0.304 4.019 4.320 0.004 0.000 0.270 32 K C 1.041 177.641 176.600 -0.001 0.000 0.955 32 K CA 1.115 57.410 56.287 0.013 0.000 0.723 32 K CB -0.842 31.706 32.500 0.081 0.000 1.382 32 K HN 1.280 nan 8.250 nan 0.000 0.461 33 K N -1.689 118.698 120.400 -0.021 0.000 3.695 33 K HA -0.201 4.121 4.320 0.004 0.000 0.416 33 K C -0.801 175.781 176.600 -0.029 0.000 0.459 33 K CA 2.076 58.353 56.287 -0.018 0.000 1.825 33 K CB -1.875 30.630 32.500 0.008 0.000 0.891 33 K HN 0.370 nan 8.250 nan 0.000 0.469 34 S N 1.576 117.253 115.700 -0.038 0.000 2.537 34 S HA 0.343 4.815 4.470 0.004 0.000 0.286 34 S C 0.152 174.760 174.600 0.013 0.000 1.299 34 S CA 0.038 58.240 58.200 0.004 0.000 1.067 34 S CB 1.476 64.616 63.200 -0.101 0.000 0.864 34 S HN 0.275 nan 8.310 nan 0.000 0.494 35 V N 4.624 124.534 119.914 -0.006 0.000 2.555 35 V HA 0.470 4.592 4.120 0.004 0.000 0.302 35 V C -0.210 175.643 176.094 -0.402 0.000 1.038 35 V CA -0.761 61.413 62.300 -0.210 0.000 0.887 35 V CB 1.679 33.395 31.823 -0.179 0.000 0.991 35 V HN 0.754 nan 8.190 nan 0.000 0.434 36 L N 4.600 125.362 121.223 -0.769 0.000 2.319 36 L HA 0.556 4.899 4.340 0.004 0.000 0.281 36 L C -0.368 176.178 176.870 -0.540 0.000 1.005 36 L CA -0.521 53.852 54.840 -0.778 0.000 0.828 36 L CB 1.418 42.711 42.059 -1.276 0.000 1.227 36 L HN 0.687 nan 8.230 nan 0.000 0.415 37 K N 4.799 124.989 120.400 -0.350 0.000 2.211 37 K HA 0.238 4.560 4.320 0.004 0.000 0.275 37 K C 0.245 176.758 176.600 -0.145 0.000 1.024 37 K CA -0.612 55.474 56.287 -0.335 0.000 0.887 37 K CB 1.360 33.731 32.500 -0.214 0.000 1.084 37 K HN 0.408 nan 8.250 nan 0.000 0.463 38 F N 1.254 121.103 119.950 -0.167 0.000 2.365 38 F HA -0.122 4.408 4.527 0.004 0.000 0.300 38 F C 1.413 177.149 175.800 -0.108 0.000 1.090 38 F CA 0.782 58.690 58.000 -0.154 0.000 1.408 38 F CB -0.407 38.503 39.000 -0.149 0.000 1.060 38 F HN 0.571 nan 8.300 nan 0.000 0.534 39 D N 0.005 120.443 120.400 0.064 0.000 2.218 39 D HA -0.165 4.477 4.640 0.004 0.000 0.204 39 D C 2.027 178.341 176.300 0.024 0.000 0.976 39 D CA 0.997 55.014 54.000 0.028 0.000 0.853 39 D CB -0.221 40.574 40.800 -0.008 0.000 0.939 39 D HN 0.358 nan 8.370 nan 0.000 0.481 40 E N -0.301 119.908 120.200 0.014 0.000 2.478 40 E HA -0.042 4.310 4.350 0.004 0.000 0.194 40 E C 1.689 178.311 176.600 0.036 0.000 1.045 40 E CA 0.119 56.528 56.400 0.015 0.000 0.868 40 E CB 0.467 30.162 29.700 -0.008 0.000 0.885 40 E HN 0.225 nan 8.360 nan 0.000 0.505 41 V N -1.418 118.520 119.914 0.041 0.000 3.565 41 V HA 0.189 4.311 4.120 0.004 0.000 0.260 41 V C 0.772 176.932 176.094 0.111 0.000 1.231 41 V CA -0.335 61.990 62.300 0.042 0.000 1.100 41 V CB 0.003 31.770 31.823 -0.093 0.000 0.807 41 V HN -0.029 nan 8.190 nan 0.000 0.454 42 I N 2.957 123.577 120.570 0.083 0.000 2.668 42 I HA 0.414 4.586 4.170 0.004 0.000 0.285 42 I C 1.657 177.839 176.117 0.107 0.000 1.168 42 I CA 1.616 62.979 61.300 0.106 0.000 1.424 42 I CB -0.480 37.556 38.000 0.060 0.000 1.377 42 I HN 0.567 nan 8.210 nan 0.000 0.560 43 G N 5.299 114.172 108.800 0.121 0.000 2.176 43 G HA2 -0.217 3.745 3.960 0.004 0.000 0.253 43 G HA3 -0.217 3.745 3.960 0.004 0.000 0.253 43 G C 0.394 175.337 174.900 0.072 0.000 0.979 43 G CA -0.242 44.901 45.100 0.073 0.000 0.641 43 G HN 0.510 nan 8.290 nan 0.000 0.530 44 K N 1.246 121.730 120.400 0.141 0.000 2.098 44 K HA 0.516 4.839 4.320 0.004 0.000 0.261 44 K C -2.242 174.378 176.600 0.034 0.000 0.987 44 K CA -1.925 54.439 56.287 0.130 0.000 0.916 44 K CB 1.800 34.420 32.500 0.199 0.000 1.039 44 K HN 0.193 nan 8.250 nan 0.000 0.455 45 P HA 0.148 nan 4.420 nan 0.000 0.276 45 P C -0.553 176.620 177.300 -0.211 0.000 1.252 45 P CA -0.377 62.613 63.100 -0.183 0.000 0.802 45 P CB 0.697 32.347 31.700 -0.082 0.000 1.035 46 E N -0.089 119.897 120.200 -0.357 0.000 2.413 46 E HA 0.252 4.604 4.350 0.004 0.000 0.263 46 E C 0.967 177.580 176.600 0.021 0.000 1.015 46 E CA 0.771 57.099 56.400 -0.120 0.000 0.916 46 E CB -0.280 29.398 29.700 -0.038 0.000 0.947 46 E HN 0.832 nan 8.360 nan 0.000 0.440 47 G N 1.844 110.595 108.800 -0.080 0.000 2.132 47 G HA2 -0.258 3.705 3.960 0.004 0.000 0.234 47 G HA3 -0.258 3.705 3.960 0.004 0.000 0.234 47 G C 0.116 174.965 174.900 -0.085 0.000 0.989 47 G CA 0.129 45.145 45.100 -0.139 0.000 0.676 47 G HN 0.485 nan 8.290 nan 0.000 0.522 48 V N 0.223 120.110 119.914 -0.045 0.000 2.686 48 V HA 0.622 4.744 4.120 0.004 0.000 0.295 48 V C 0.630 176.723 176.094 -0.000 0.000 1.055 48 V CA 0.096 62.406 62.300 0.018 0.000 1.050 48 V CB 1.493 33.367 31.823 0.086 0.000 0.984 48 V HN 0.324 nan 8.190 nan 0.000 0.482 49 K N 6.386 126.810 120.400 0.039 0.000 2.339 49 K HA 0.581 4.903 4.320 0.004 0.000 0.264 49 K C -1.235 175.428 176.600 0.104 0.000 0.986 49 K CA -0.467 55.864 56.287 0.073 0.000 0.866 49 K CB 0.928 33.467 32.500 0.065 0.000 1.103 49 K HN 0.683 nan 8.250 nan 0.000 0.441 50 I N 4.328 124.992 120.570 0.158 0.000 2.411 50 I HA 0.148 4.320 4.170 0.004 0.000 0.284 50 I C -0.060 176.225 176.117 0.280 0.000 1.012 50 I CA -0.731 60.666 61.300 0.162 0.000 1.119 50 I CB 1.474 39.536 38.000 0.104 0.000 1.261 50 I HN 0.781 nan 8.210 nan 0.000 0.448 51 N N 5.056 123.895 118.700 0.232 0.000 2.735 51 N HA -0.203 4.540 4.740 0.004 0.000 0.248 51 N C 0.805 176.550 175.510 0.391 0.000 1.083 51 N CA 1.408 54.631 53.050 0.289 0.000 0.703 51 N CB -0.748 37.912 38.487 0.289 0.000 1.005 51 N HN 1.135 nan 8.380 nan 0.000 0.550 52 G N -2.510 106.442 108.800 0.254 0.000 2.199 52 G HA2 -0.305 3.658 3.960 0.004 0.000 0.254 52 G HA3 -0.305 3.658 3.960 0.004 0.000 0.254 52 G C 0.043 175.001 174.900 0.096 0.000 0.982 52 G CA 0.257 45.420 45.100 0.106 0.000 0.632 52 G HN 0.393 nan 8.290 nan 0.000 0.529 53 F N 2.172 122.309 119.950 0.311 0.000 2.405 53 F HA 0.539 5.068 4.527 0.004 0.000 0.355 53 F C 0.753 176.636 175.800 0.137 0.000 1.121 53 F CA -0.671 57.511 58.000 0.303 0.000 1.112 53 F CB 1.067 40.194 39.000 0.212 0.000 1.126 53 F HN 0.072 nan 8.300 nan 0.000 0.481 54 E N 2.699 123.057 120.200 0.264 0.000 2.249 54 E HA 0.499 4.851 4.350 0.004 0.000 0.280 54 E C -0.837 175.754 176.600 -0.016 0.000 1.016 54 E CA -0.829 55.616 56.400 0.076 0.000 0.830 54 E CB 1.973 31.754 29.700 0.135 0.000 1.081 54 E HN 0.447 nan 8.360 nan 0.000 0.395 55 V N 1.216 120.961 119.914 -0.282 0.000 2.656 55 V HA 0.661 4.783 4.120 0.004 0.000 0.307 55 V C -1.412 174.483 176.094 -0.332 0.000 1.051 55 V CA -0.498 61.672 62.300 -0.217 0.000 0.893 55 V CB 0.560 32.259 31.823 -0.206 0.000 0.999 55 V HN 0.641 nan 8.190 nan 0.000 0.426 56 Y N 1.763 122.234 120.300 0.286 0.000 2.677 56 Y HA 0.677 5.230 4.550 0.004 0.000 0.334 56 Y C 0.341 176.487 175.900 0.411 0.000 1.154 56 Y CA -1.187 57.154 58.100 0.402 0.000 1.070 56 Y CB 1.608 40.201 38.460 0.222 0.000 1.294 56 Y HN 0.573 nan 8.280 nan 0.000 0.475 57 R N 2.332 123.167 120.500 0.558 0.000 2.441 57 R HA 0.318 4.661 4.340 0.004 0.000 0.284 57 R C -2.541 173.920 176.300 0.268 0.000 1.070 57 R CA -1.610 54.724 56.100 0.390 0.000 1.047 57 R CB 0.304 30.780 30.300 0.294 0.000 1.016 57 R HN 0.301 nan 8.270 nan 0.000 0.477 58 P HA 0.003 nan 4.420 nan 0.000 0.275 58 P C -0.270 177.069 177.300 0.064 0.000 1.227 58 P CA -0.255 62.915 63.100 0.117 0.000 0.781 58 P CB 0.919 32.665 31.700 0.076 0.000 0.906 59 T N -0.063 114.506 114.554 0.026 0.000 2.788 59 T HA 0.092 4.444 4.350 0.004 0.000 0.280 59 T C 1.331 176.015 174.700 -0.026 0.000 0.984 59 T CA -0.685 61.422 62.100 0.011 0.000 0.972 59 T CB 0.227 69.106 68.868 0.019 0.000 1.039 59 T HN 0.177 nan 8.240 nan 0.000 0.530 60 L N 0.434 121.651 121.223 -0.010 0.000 2.043 60 L HA -0.068 4.274 4.340 0.004 0.000 0.212 60 L C 2.686 179.541 176.870 -0.025 0.000 1.075 60 L CA 2.197 57.020 54.840 -0.027 0.000 0.752 60 L CB -1.109 40.956 42.059 0.009 0.000 0.891 60 L HN 0.972 nan 8.230 nan 0.000 0.432 61 E N -0.587 119.684 120.200 0.119 0.000 2.051 61 E HA -0.273 4.079 4.350 0.004 0.000 0.192 61 E C 1.996 178.521 176.600 -0.126 0.000 0.991 61 E CA 1.721 58.123 56.400 0.004 0.000 0.799 61 E CB -0.105 29.631 29.700 0.059 0.000 0.748 61 E HN 0.682 nan 8.360 nan 0.000 0.449 62 E N 0.274 120.418 120.200 -0.093 0.000 2.106 62 E HA -0.160 4.192 4.350 0.004 0.000 0.192 62 E C 2.190 178.665 176.600 -0.208 0.000 0.984 62 E CA 0.995 57.328 56.400 -0.112 0.000 0.806 62 E CB -0.061 29.611 29.700 -0.047 0.000 0.750 62 E HN 0.354 nan 8.360 nan 0.000 0.458 63 I N 0.847 121.228 120.570 -0.316 0.000 2.163 63 I HA -0.303 3.870 4.170 0.004 0.000 0.243 63 I C 2.275 178.000 176.117 -0.652 0.000 1.085 63 I CA 1.204 62.136 61.300 -0.614 0.000 1.347 63 I CB -0.194 37.382 38.000 -0.706 0.000 1.044 63 I HN 0.113 nan 8.210 nan 0.000 0.408 64 I N 0.189 120.346 120.570 -0.688 0.000 2.202 64 I HA -0.294 3.878 4.170 0.004 0.000 0.242 64 I C 2.362 178.244 176.117 -0.391 0.000 1.091 64 I CA 1.480 62.284 61.300 -0.827 0.000 1.368 64 I CB -0.223 37.377 38.000 -0.667 0.000 1.058 64 I HN 0.180 nan 8.210 nan 0.000 0.410 65 L N -0.319 120.748 121.223 -0.259 0.000 2.179 65 L HA -0.100 4.243 4.340 0.004 0.000 0.208 65 L C 2.057 178.882 176.870 -0.074 0.000 1.096 65 L CA 1.109 55.873 54.840 -0.128 0.000 0.779 65 L CB -0.110 41.891 42.059 -0.097 0.000 0.922 65 L HN 0.270 nan 8.230 nan 0.000 0.443 66 L N -2.232 118.938 121.223 -0.089 0.000 2.672 66 L HA 0.247 4.589 4.340 0.004 0.000 0.236 66 L C 2.097 178.975 176.870 0.014 0.000 1.092 66 L CA 0.420 55.246 54.840 -0.024 0.000 0.887 66 L CB 0.064 42.116 42.059 -0.013 0.000 1.168 66 L HN 0.138 nan 8.230 nan 0.000 0.502 67 G N -0.588 108.187 108.800 -0.043 0.000 2.724 67 G HA2 0.123 4.085 3.960 0.004 0.000 0.205 67 G HA3 0.123 4.085 3.960 0.004 0.000 0.205 67 G C 0.418 175.492 174.900 0.289 0.000 1.112 67 G CA -0.210 44.918 45.100 0.047 0.000 0.793 67 G HN 0.016 nan 8.290 nan 0.000 0.526 68 F N 1.806 121.710 119.950 -0.077 0.000 2.467 68 F HA 0.236 4.765 4.527 0.004 0.000 0.362 68 F C 0.891 176.687 175.800 -0.007 0.000 1.090 68 F CA -0.744 57.248 58.000 -0.013 0.000 1.202 68 F CB 1.005 39.962 39.000 -0.072 0.000 1.113 68 F HN 0.017 nan 8.300 nan 0.000 0.541 69 E N 4.795 125.041 120.200 0.077 0.000 2.324 69 E HA 0.082 4.435 4.350 0.004 0.000 0.271 69 E C -0.595 176.017 176.600 0.020 0.000 1.028 69 E CA -0.434 55.987 56.400 0.035 0.000 0.890 69 E CB 0.616 30.313 29.700 -0.005 0.000 1.004 69 E HN 0.533 nan 8.360 nan 0.000 0.431 70 R N 4.414 124.921 120.500 0.013 0.000 2.239 70 R HA 0.190 4.532 4.340 0.004 0.000 0.332 70 R C 0.394 176.661 176.300 -0.054 0.000 0.988 70 R CA -0.562 55.520 56.100 -0.030 0.000 0.859 70 R CB 0.937 31.220 30.300 -0.028 0.000 1.148 70 R HN 0.350 nan 8.270 nan 0.000 0.482 71 K N 0.784 121.113 120.400 -0.118 0.000 2.354 71 K HA 0.060 4.383 4.320 0.004 0.000 0.194 71 K C 0.802 177.161 176.600 -0.400 0.000 1.038 71 K CA 0.563 56.756 56.287 -0.156 0.000 1.052 71 K CB 0.931 33.402 32.500 -0.048 0.000 0.861 71 K HN 0.642 nan 8.250 nan 0.000 0.535 72 T N -2.359 111.960 114.554 -0.392 0.000 2.838 72 T HA 0.288 4.641 4.350 0.004 0.000 0.292 72 T C -0.537 174.045 174.700 -0.195 0.000 1.113 72 T CA -0.925 60.947 62.100 -0.380 0.000 1.008 72 T CB 1.902 70.468 68.868 -0.504 0.000 1.259 72 T HN -0.184 nan 8.240 nan 0.000 0.520 73 Q N 1.229 120.946 119.800 -0.139 0.000 2.311 73 Q HA 0.419 4.761 4.340 0.004 0.000 0.272 73 Q C -0.126 175.777 176.000 -0.162 0.000 1.012 73 Q CA -0.324 55.418 55.803 -0.102 0.000 0.891 73 Q CB -0.293 28.422 28.738 -0.038 0.000 1.201 73 Q HN 0.701 nan 8.270 nan 0.000 0.391 74 I N 0.382 120.790 120.570 -0.269 0.000 2.783 74 I HA 0.505 4.677 4.170 0.004 0.000 0.312 74 I C -0.359 175.477 176.117 -0.468 0.000 0.988 74 I CA -1.060 60.018 61.300 -0.371 0.000 1.182 74 I CB 1.061 38.787 38.000 -0.456 0.000 1.368 74 I HN 0.509 nan 8.210 nan 0.000 0.511 75 I N 3.284 123.638 120.570 -0.359 0.000 2.315 75 I HA 0.254 4.426 4.170 0.004 0.000 0.291 75 I C -0.750 175.137 176.117 -0.383 0.000 1.006 75 I CA -0.413 60.718 61.300 -0.282 0.000 1.265 75 I CB 0.552 38.454 38.000 -0.162 0.000 1.387 75 I HN 0.491 nan 8.210 nan 0.000 0.475 76 Y N 7.576 127.764 120.300 -0.187 0.000 2.304 76 Y HA 0.164 4.717 4.550 0.004 0.000 0.327 76 Y C -1.382 174.315 175.900 -0.339 0.000 1.209 76 Y CA -1.667 56.283 58.100 -0.250 0.000 1.299 76 Y CB 0.031 38.347 38.460 -0.240 0.000 1.249 76 Y HN 0.460 nan 8.280 nan 0.000 0.519 77 P HA -0.289 nan 4.420 nan 0.000 0.217 77 P C 1.464 178.358 177.300 -0.676 0.000 1.151 77 P CA 2.102 64.705 63.100 -0.828 0.000 0.849 77 P CB 0.200 31.236 31.700 -1.106 0.000 0.787 78 K N -0.347 119.786 120.400 -0.444 0.000 2.059 78 K HA -0.248 4.075 4.320 0.004 0.000 0.212 78 K C 1.399 177.866 176.600 -0.221 0.000 1.050 78 K CA 2.240 58.238 56.287 -0.483 0.000 0.927 78 K CB -0.452 31.619 32.500 -0.714 0.000 0.714 78 K HN 0.066 nan 8.250 nan 0.000 0.447 79 D N -0.437 119.879 120.400 -0.141 0.000 2.197 79 D HA -0.073 4.569 4.640 0.004 0.000 0.212 79 D C 2.146 178.472 176.300 0.043 0.000 0.963 79 D CA 1.543 55.539 54.000 -0.008 0.000 0.864 79 D CB -0.230 40.563 40.800 -0.013 0.000 1.009 79 D HN 0.377 nan 8.370 nan 0.000 0.479 80 S N 0.460 116.128 115.700 -0.054 0.000 2.383 80 S HA -0.127 4.346 4.470 0.004 0.000 0.227 80 S C 2.002 176.704 174.600 0.171 0.000 1.026 80 S CA 0.549 58.728 58.200 -0.034 0.000 0.981 80 S CB -0.629 62.520 63.200 -0.086 0.000 0.818 80 S HN 0.010 nan 8.310 nan 0.000 0.472 81 F N 1.093 121.029 119.950 -0.023 0.000 2.171 81 F HA 0.079 4.609 4.527 0.004 0.000 0.300 81 F C 2.382 178.202 175.800 0.032 0.000 1.090 81 F CA 0.118 58.117 58.000 -0.002 0.000 1.293 81 F CB -1.477 37.541 39.000 0.030 0.000 1.013 81 F HN 0.289 nan 8.300 nan 0.000 0.486 82 Y N 0.346 120.742 120.300 0.161 0.000 2.220 82 Y HA -0.113 4.439 4.550 0.004 0.000 0.291 82 Y C 2.309 178.222 175.900 0.021 0.000 1.129 82 Y CA 1.178 59.322 58.100 0.074 0.000 1.161 82 Y CB -0.528 37.979 38.460 0.079 0.000 0.997 82 Y HN -0.032 nan 8.280 nan 0.000 0.522 83 I N 0.204 120.821 120.570 0.078 0.000 2.127 83 I HA -0.402 3.770 4.170 0.004 0.000 0.241 83 I C 2.703 178.750 176.117 -0.117 0.000 1.075 83 I CA 1.504 62.819 61.300 0.025 0.000 1.334 83 I CB -0.852 37.081 38.000 -0.113 0.000 1.040 83 I HN 0.336 nan 8.210 nan 0.000 0.405 84 A N 0.627 123.381 122.820 -0.109 0.000 1.892 84 A HA -0.208 4.114 4.320 0.004 0.000 0.218 84 A C 2.253 179.756 177.584 -0.134 0.000 1.188 84 A CA 1.834 53.807 52.037 -0.105 0.000 0.631 84 A CB -0.887 18.066 19.000 -0.079 0.000 0.822 84 A HN 0.444 nan 8.150 nan 0.000 0.447 85 L N -1.540 119.570 121.223 -0.187 0.000 2.249 85 L HA -0.018 4.324 4.340 0.004 0.000 0.207 85 L C 2.415 179.103 176.870 -0.303 0.000 1.090 85 L CA 1.194 55.909 54.840 -0.208 0.000 0.802 85 L CB -0.214 41.739 42.059 -0.177 0.000 0.947 85 L HN 0.318 nan 8.230 nan 0.000 0.453 86 K N 1.305 121.395 120.400 -0.518 0.000 2.103 86 K HA -0.134 4.188 4.320 0.004 0.000 0.207 86 K C 1.736 178.116 176.600 -0.367 0.000 1.048 86 K CA 1.591 57.483 56.287 -0.659 0.000 0.930 86 K CB -0.377 31.370 32.500 -1.255 0.000 0.716 86 K HN 0.207 nan 8.250 nan 0.000 0.444 87 L N 0.983 122.083 121.223 -0.204 0.000 2.622 87 L HA 0.028 4.370 4.340 0.004 0.000 0.233 87 L C 0.500 177.344 176.870 -0.044 0.000 1.156 87 L CA 0.579 55.392 54.840 -0.046 0.000 0.866 87 L CB -0.816 41.269 42.059 0.043 0.000 0.980 87 L HN 0.507 nan 8.230 nan 0.000 0.448 88 N N 0.444 119.089 118.700 -0.093 0.000 2.776 88 N HA -0.187 4.555 4.740 0.004 0.000 0.249 88 N C -0.167 175.314 175.510 -0.048 0.000 1.111 88 N CA -0.197 52.813 53.050 -0.066 0.000 0.711 88 N CB -0.677 37.790 38.487 -0.033 0.000 1.065 88 N HN 0.282 nan 8.380 nan 0.000 0.556 89 L N 1.057 122.245 121.223 -0.058 0.000 2.371 89 L HA 0.362 4.705 4.340 0.004 0.000 0.272 89 L C 0.634 177.466 176.870 -0.064 0.000 1.124 89 L CA -0.360 54.450 54.840 -0.050 0.000 0.816 89 L CB 1.020 43.055 42.059 -0.040 0.000 1.129 89 L HN 0.395 nan 8.230 nan 0.000 0.448 90 N N 0.306 118.964 118.700 -0.069 0.000 3.344 90 N HA 0.245 4.987 4.740 0.004 0.000 0.296 90 N C -0.226 175.244 175.510 -0.066 0.000 1.571 90 N CA -0.865 52.145 53.050 -0.067 0.000 0.844 90 N CB 0.467 38.915 38.487 -0.065 0.000 1.718 90 N HN 0.048 nan 8.380 nan 0.000 0.589 91 K N 0.103 120.470 120.400 -0.055 0.000 2.442 91 K HA 0.029 4.351 4.320 0.004 0.000 0.198 91 K C 0.149 176.716 176.600 -0.054 0.000 1.042 91 K CA 0.826 57.088 56.287 -0.042 0.000 0.958 91 K CB -0.202 32.281 32.500 -0.029 0.000 0.766 91 K HN 0.647 nan 8.250 nan 0.000 0.474 92 E N 0.302 120.448 120.200 -0.090 0.000 2.465 92 E HA 0.008 4.360 4.350 0.004 0.000 0.191 92 E C -0.280 176.150 176.600 -0.283 0.000 1.053 92 E CA 0.165 56.489 56.400 -0.127 0.000 0.869 92 E CB 0.363 29.997 29.700 -0.109 0.000 0.977 92 E HN -0.068 nan 8.360 nan 0.000 0.483 93 K N 0.921 121.158 120.400 -0.272 0.000 2.207 93 K HA 0.324 4.646 4.320 0.004 0.000 0.255 93 K C -0.605 175.950 176.600 -0.074 0.000 0.941 93 K CA -0.583 55.444 56.287 -0.433 0.000 0.825 93 K CB 1.739 34.091 32.500 -0.248 0.000 1.119 93 K HN -0.136 nan 8.250 nan 0.000 0.430 94 R N 2.072 122.688 120.500 0.193 0.000 2.338 94 R HA 0.587 4.929 4.340 0.004 0.000 0.317 94 R C -1.376 175.178 176.300 0.423 0.000 0.968 94 R CA -0.638 55.666 56.100 0.339 0.000 0.849 94 R CB 1.310 31.794 30.300 0.307 0.000 1.128 94 R HN 0.421 nan 8.270 nan 0.000 0.448 95 V N 6.196 126.318 119.914 0.346 0.000 2.680 95 V HA 0.469 4.592 4.120 0.004 0.000 0.309 95 V C -1.256 174.861 176.094 0.038 0.000 1.052 95 V CA -1.035 61.388 62.300 0.204 0.000 0.908 95 V CB 1.915 33.800 31.823 0.103 0.000 1.001 95 V HN 0.732 nan 8.190 nan 0.000 0.431 96 L N 5.705 126.700 121.223 -0.380 0.000 2.309 96 L HA 0.695 5.038 4.340 0.004 0.000 0.282 96 L C -0.412 176.348 176.870 -0.185 0.000 1.036 96 L CA 0.525 54.999 54.840 -0.609 0.000 0.806 96 L CB 1.357 42.614 42.059 -1.337 0.000 1.220 96 L HN 0.859 nan 8.230 nan 0.000 0.429 97 E N 4.758 124.974 120.200 0.027 0.000 2.308 97 E HA 0.547 4.899 4.350 0.004 0.000 0.275 97 E C -2.053 174.704 176.600 0.262 0.000 0.890 97 E CA -0.635 55.807 56.400 0.069 0.000 0.754 97 E CB 1.769 31.516 29.700 0.078 0.000 1.207 97 E HN 0.523 nan 8.360 nan 0.000 0.426 98 F N 0.278 120.179 119.950 -0.082 0.000 2.688 98 F HA 0.652 5.181 4.527 0.003 0.000 0.308 98 F C -0.539 175.205 175.800 -0.094 0.000 1.117 98 F CA -0.843 57.134 58.000 -0.039 0.000 0.976 98 F CB 0.691 39.630 39.000 -0.102 0.000 1.291 98 F HN 0.399 nan 8.300 nan 0.000 0.439 99 G N 0.817 109.619 108.800 0.004 0.000 2.476 99 G HA2 0.440 4.402 3.960 0.004 0.000 0.269 99 G HA3 0.440 4.402 3.960 0.004 0.000 0.269 99 G C 0.301 175.312 174.900 0.186 0.000 1.195 99 G CA -0.175 45.062 45.100 0.227 0.000 0.843 99 G HN 0.905 nan 8.290 nan 0.000 0.545 100 T N 0.949 115.656 114.554 0.255 0.000 2.788 100 T HA 0.058 4.411 4.350 0.004 0.000 0.268 100 T C 2.166 176.962 174.700 0.161 0.000 1.044 100 T CA 1.752 63.984 62.100 0.220 0.000 1.139 100 T CB -0.782 68.268 68.868 0.302 0.000 0.867 100 T HN 1.613 nan 8.240 nan 0.000 0.454 101 G N 1.107 110.006 108.800 0.164 0.000 2.629 101 G HA2 -0.355 3.607 3.960 0.004 0.000 0.313 101 G HA3 -0.355 3.607 3.960 0.004 0.000 0.313 101 G C 1.191 176.105 174.900 0.022 0.000 1.217 101 G CA 0.608 45.732 45.100 0.040 0.000 0.994 101 G HN 0.473 nan 8.290 nan 0.000 0.549 102 S N 1.392 117.073 115.700 -0.031 0.000 2.575 102 S HA 0.406 4.879 4.470 0.004 0.000 0.215 102 S C 1.790 176.443 174.600 0.088 0.000 0.966 102 S CA 1.416 59.613 58.200 -0.005 0.000 0.911 102 S CB 0.281 63.458 63.200 -0.038 0.000 0.780 102 S HN 2.438 nan 8.310 nan 0.000 0.514 103 G N 1.089 109.969 108.800 0.133 0.000 2.143 103 G HA2 -0.275 3.687 3.960 0.004 0.000 0.249 103 G HA3 -0.275 3.687 3.960 0.004 0.000 0.249 103 G C 0.830 175.920 174.900 0.316 0.000 0.981 103 G CA 0.400 45.630 45.100 0.218 0.000 0.665 103 G HN 0.599 nan 8.290 nan 0.000 0.528 104 A N -0.477 122.459 122.820 0.193 0.000 1.898 104 A HA 0.330 4.652 4.320 0.004 0.000 0.216 104 A C 2.341 179.882 177.584 -0.071 0.000 1.181 104 A CA 2.185 54.230 52.037 0.014 0.000 0.620 104 A CB -0.233 18.686 19.000 -0.134 0.000 0.819 104 A HN 1.342 nan 8.150 nan 0.000 0.442 105 L N -0.717 120.467 121.223 -0.065 0.000 2.056 105 L HA -0.048 4.294 4.340 0.004 0.000 0.207 105 L C 2.185 179.031 176.870 -0.040 0.000 1.078 105 L CA 1.878 56.659 54.840 -0.098 0.000 0.749 105 L CB -0.655 41.305 42.059 -0.164 0.000 0.901 105 L HN 0.305 nan 8.230 nan 0.000 0.433 106 L N 0.444 121.680 121.223 0.021 0.000 2.051 106 L HA -0.220 4.122 4.340 0.004 0.000 0.214 106 L C 2.524 179.431 176.870 0.062 0.000 1.076 106 L CA 2.220 57.086 54.840 0.043 0.000 0.758 106 L CB -1.176 40.934 42.059 0.085 0.000 0.890 106 L HN 0.350 nan 8.230 nan 0.000 0.433 107 A N -1.492 121.397 122.820 0.114 0.000 1.940 107 A HA -0.154 4.168 4.320 0.004 0.000 0.219 107 A C 2.208 179.817 177.584 0.041 0.000 1.176 107 A CA 2.110 54.217 52.037 0.117 0.000 0.631 107 A CB -0.969 18.095 19.000 0.106 0.000 0.814 107 A HN 0.350 nan 8.150 nan 0.000 0.446 108 V N -0.077 119.848 119.914 0.018 0.000 2.346 108 V HA -0.169 3.953 4.120 0.004 0.000 0.244 108 V C 2.498 178.578 176.094 -0.023 0.000 1.037 108 V CA 1.513 63.818 62.300 0.010 0.000 1.029 108 V CB -0.823 31.048 31.823 0.080 0.000 0.663 108 V HN 0.548 nan 8.190 nan 0.000 0.454 109 L N 0.365 121.573 121.223 -0.026 0.000 2.042 109 L HA -0.210 4.133 4.340 0.004 0.000 0.210 109 L C 2.736 179.601 176.870 -0.009 0.000 1.076 109 L CA 2.022 56.845 54.840 -0.027 0.000 0.749 109 L CB -0.750 41.293 42.059 -0.025 0.000 0.893 109 L HN 0.433 nan 8.230 nan 0.000 0.432 110 S N -0.628 115.074 115.700 0.003 0.000 2.382 110 S HA -0.166 4.306 4.470 0.004 0.000 0.228 110 S C 1.901 176.505 174.600 0.006 0.000 1.027 110 S CA 1.120 59.327 58.200 0.011 0.000 0.991 110 S CB -0.081 63.135 63.200 0.027 0.000 0.823 110 S HN 0.365 nan 8.310 nan 0.000 0.469 111 E N 0.342 120.538 120.200 -0.007 0.000 2.152 111 E HA -0.002 4.350 4.350 0.004 0.000 0.192 111 E C 2.129 178.703 176.600 -0.043 0.000 0.983 111 E CA 0.835 57.220 56.400 -0.025 0.000 0.818 111 E CB -0.126 29.546 29.700 -0.047 0.000 0.758 111 E HN 0.469 nan 8.360 nan 0.000 0.467 112 V N 0.854 120.739 119.914 -0.049 0.000 2.575 112 V HA 0.107 4.230 4.120 0.004 0.000 0.242 112 V C 1.192 177.261 176.094 -0.041 0.000 1.045 112 V CA 0.833 63.097 62.300 -0.060 0.000 1.065 112 V CB -0.164 31.613 31.823 -0.078 0.000 0.717 112 V HN 0.091 nan 8.190 nan 0.000 0.467 113 A N 0.212 123.020 122.820 -0.021 0.000 2.271 113 A HA 0.587 4.909 4.320 0.004 0.000 0.288 113 A C 1.548 179.136 177.584 0.006 0.000 1.094 113 A CA 0.334 52.368 52.037 -0.005 0.000 0.828 113 A CB 0.582 19.597 19.000 0.025 0.000 1.091 113 A HN 0.350 nan 8.150 nan 0.000 0.493 114 G N -0.949 107.855 108.800 0.008 0.000 2.430 114 G HA2 0.224 4.187 3.960 0.004 0.000 0.216 114 G HA3 0.224 4.187 3.960 0.004 0.000 0.216 114 G C 0.478 175.418 174.900 0.066 0.000 1.146 114 G CA 1.083 46.197 45.100 0.023 0.000 0.793 114 G HN 0.819 nan 8.290 nan 0.000 0.537 115 E N -0.759 119.507 120.200 0.111 0.000 2.335 115 E HA 0.464 4.816 4.350 0.004 0.000 0.280 115 E C -1.841 174.911 176.600 0.252 0.000 0.918 115 E CA -0.603 55.909 56.400 0.187 0.000 0.765 115 E CB 2.471 32.325 29.700 0.256 0.000 1.218 115 E HN -0.081 nan 8.360 nan 0.000 0.425 116 V N 3.239 123.300 119.914 0.245 0.000 2.540 116 V HA 0.484 4.606 4.120 0.004 0.000 0.302 116 V C -1.123 175.218 176.094 0.412 0.000 1.035 116 V CA -0.762 61.697 62.300 0.266 0.000 0.873 116 V CB 1.209 33.073 31.823 0.068 0.000 0.992 116 V HN 0.608 nan 8.190 nan 0.000 0.428 117 W N 2.196 123.615 121.300 0.199 0.000 2.376 117 W HA 0.701 5.364 4.660 0.005 0.000 0.312 117 W C 0.370 176.957 176.519 0.114 0.000 1.060 117 W CA -0.541 56.961 57.345 0.262 0.000 1.221 117 W CB 1.668 31.490 29.460 0.603 0.000 1.281 117 W HN 0.524 nan 8.180 nan 0.000 0.456 118 T N 3.914 118.537 114.554 0.114 0.000 2.876 118 T HA 0.738 5.091 4.350 0.004 0.000 0.289 118 T C -1.525 173.206 174.700 0.052 0.000 1.014 118 T CA -0.441 61.732 62.100 0.123 0.000 0.986 118 T CB 0.391 69.262 68.868 0.005 0.000 1.021 118 T HN 0.032 nan 8.240 nan 0.000 0.458 119 F N 2.827 122.999 119.950 0.370 0.000 2.518 119 F HA 0.631 5.160 4.527 0.003 0.000 0.323 119 F C 0.077 176.070 175.800 0.321 0.000 1.129 119 F CA -0.891 57.329 58.000 0.366 0.000 0.920 119 F CB 2.063 41.221 39.000 0.264 0.000 1.160 119 F HN 0.407 nan 8.300 nan 0.000 0.440 120 E N 1.653 122.123 120.200 0.450 0.000 2.260 120 E HA 0.669 5.021 4.350 0.004 0.000 0.266 120 E C -0.267 176.485 176.600 0.254 0.000 0.887 120 E CA -0.441 56.181 56.400 0.370 0.000 0.777 120 E CB 1.829 31.781 29.700 0.420 0.000 1.205 120 E HN 0.566 nan 8.360 nan 0.000 0.414 121 A N 3.883 126.829 122.820 0.211 0.000 1.970 121 A HA 0.114 4.436 4.320 0.004 0.000 0.216 121 A C 0.494 178.103 177.584 0.042 0.000 1.170 121 A CA 0.600 52.706 52.037 0.115 0.000 0.645 121 A CB 0.099 19.169 19.000 0.116 0.000 0.816 121 A HN 0.389 nan 8.150 nan 0.000 0.447 122 V N 1.528 121.470 119.914 0.045 0.000 2.455 122 V HA 0.039 4.161 4.120 0.004 0.000 0.273 122 V C 1.466 177.510 176.094 -0.083 0.000 1.045 122 V CA -0.152 62.063 62.300 -0.143 0.000 0.976 122 V CB 1.081 32.596 31.823 -0.513 0.000 0.993 122 V HN 0.613 nan 8.190 nan 0.000 0.475 123 E N 4.126 124.269 120.200 -0.094 0.000 2.077 123 E HA -0.238 4.114 4.350 0.004 0.000 0.193 123 E C 1.959 178.611 176.600 0.087 0.000 0.989 123 E CA 1.948 58.358 56.400 0.015 0.000 0.800 123 E CB 0.343 30.029 29.700 -0.025 0.000 0.746 123 E HN 0.978 nan 8.360 nan 0.000 0.452 124 E N -0.757 119.403 120.200 -0.068 0.000 2.208 124 E HA -0.132 4.221 4.350 0.004 0.000 0.193 124 E C 2.037 178.744 176.600 0.178 0.000 0.988 124 E CA 0.821 57.221 56.400 -0.000 0.000 0.828 124 E CB -0.602 29.065 29.700 -0.054 0.000 0.763 124 E HN 0.331 nan 8.360 nan 0.000 0.478 125 F N 0.075 120.080 119.950 0.093 0.000 2.206 125 F HA -0.081 4.448 4.527 0.004 0.000 0.298 125 F C 2.430 178.294 175.800 0.108 0.000 1.090 125 F CA 0.506 58.558 58.000 0.087 0.000 1.323 125 F CB -0.315 38.747 39.000 0.103 0.000 1.028 125 F HN 0.031 nan 8.300 nan 0.000 0.492 126 Y N 1.854 122.265 120.300 0.185 0.000 2.165 126 Y HA -0.228 4.324 4.550 0.004 0.000 0.286 126 Y C 2.220 178.103 175.900 -0.028 0.000 1.155 126 Y CA 1.523 59.681 58.100 0.097 0.000 1.164 126 Y CB -0.284 38.221 38.460 0.074 0.000 0.978 126 Y HN -0.227 nan 8.280 nan 0.000 0.513 127 K N -0.400 119.950 120.400 -0.083 0.000 2.103 127 K HA -0.056 4.266 4.320 0.004 0.000 0.204 127 K C 2.068 178.545 176.600 -0.204 0.000 1.052 127 K CA 1.600 57.748 56.287 -0.233 0.000 0.945 127 K CB -0.797 31.662 32.500 -0.068 0.000 0.722 127 K HN 0.350 nan 8.250 nan 0.000 0.443 128 T N 1.559 116.072 114.554 -0.067 0.000 2.777 128 T HA -0.090 4.263 4.350 0.004 0.000 0.266 128 T C 1.988 176.596 174.700 -0.153 0.000 1.040 128 T CA 1.403 63.459 62.100 -0.073 0.000 1.141 128 T CB -0.198 68.687 68.868 0.028 0.000 0.868 128 T HN 0.296 nan 8.240 nan 0.000 0.444 129 A N 1.566 124.322 122.820 -0.107 0.000 1.908 129 A HA -0.203 4.120 4.320 0.004 0.000 0.218 129 A C 2.297 179.746 177.584 -0.226 0.000 1.181 129 A CA 1.636 53.618 52.037 -0.091 0.000 0.627 129 A CB -0.675 18.387 19.000 0.104 0.000 0.818 129 A HN 0.557 nan 8.150 nan 0.000 0.445 130 Q N -0.691 118.806 119.800 -0.504 0.000 2.084 130 Q HA -0.196 4.146 4.340 0.004 0.000 0.202 130 Q C 2.247 178.000 176.000 -0.412 0.000 0.978 130 Q CA 1.674 57.032 55.803 -0.742 0.000 0.844 130 Q CB -0.239 27.874 28.738 -1.042 0.000 0.898 130 Q HN 0.749 nan 8.270 nan 0.000 0.426 131 K N 0.720 120.914 120.400 -0.343 0.000 2.057 131 K HA -0.193 4.130 4.320 0.004 0.000 0.207 131 K C 1.675 178.105 176.600 -0.284 0.000 1.049 131 K CA 1.351 57.480 56.287 -0.263 0.000 0.931 131 K CB 0.035 32.410 32.500 -0.208 0.000 0.714 131 K HN 0.105 nan 8.250 nan 0.000 0.440 132 N N 0.981 119.454 118.700 -0.378 0.000 2.025 132 N HA -0.175 4.567 4.740 0.004 0.000 0.194 132 N C 1.866 177.072 175.510 -0.506 0.000 1.044 132 N CA 1.321 53.973 53.050 -0.664 0.000 0.851 132 N CB -0.413 37.345 38.487 -1.214 0.000 1.036 132 N HN 0.101 nan 8.380 nan 0.000 0.422 133 L N 1.474 122.527 121.223 -0.284 0.000 2.056 133 L HA -0.040 4.303 4.340 0.004 0.000 0.207 133 L C 2.312 179.221 176.870 0.065 0.000 1.078 133 L CA 1.294 56.172 54.840 0.064 0.000 0.749 133 L CB -0.533 41.635 42.059 0.183 0.000 0.901 133 L HN 0.099 nan 8.230 nan 0.000 0.433 134 K N 0.381 120.750 120.400 -0.051 0.000 2.063 134 K HA -0.243 4.079 4.320 0.004 0.000 0.208 134 K C 2.208 178.749 176.600 -0.098 0.000 1.048 134 K CA 1.459 57.706 56.287 -0.066 0.000 0.928 134 K CB -0.075 32.349 32.500 -0.126 0.000 0.713 134 K HN 0.204 nan 8.250 nan 0.000 0.442 135 K N -0.696 119.586 120.400 -0.196 0.000 2.211 135 K HA -0.125 4.197 4.320 0.004 0.000 0.204 135 K C 0.911 177.165 176.600 -0.576 0.000 1.047 135 K CA 1.350 57.391 56.287 -0.409 0.000 0.935 135 K CB -0.003 32.141 32.500 -0.594 0.000 0.728 135 K HN 0.051 nan 8.250 nan 0.000 0.452 136 F N -0.036 119.918 119.950 0.008 0.000 2.735 136 F HA 0.230 4.759 4.527 0.004 0.000 0.304 136 F C 0.094 175.939 175.800 0.074 0.000 1.119 136 F CA -0.657 57.380 58.000 0.062 0.000 1.280 136 F CB 0.237 39.307 39.000 0.117 0.000 0.994 136 F HN 0.017 nan 8.300 nan 0.000 0.520 137 N N 1.500 120.286 118.700 0.144 0.000 2.758 137 N HA -0.196 4.546 4.740 0.004 0.000 0.248 137 N C -1.151 174.435 175.510 0.125 0.000 1.076 137 N CA 0.488 53.603 53.050 0.108 0.000 0.696 137 N CB -1.160 37.386 38.487 0.099 0.000 0.979 137 N HN 0.335 nan 8.380 nan 0.000 0.550 138 L N -1.791 119.522 121.223 0.150 0.000 2.256 138 L HA 0.749 5.091 4.340 0.004 0.000 0.261 138 L C 1.618 178.571 176.870 0.138 0.000 1.022 138 L CA -0.583 54.347 54.840 0.150 0.000 0.828 138 L CB 1.425 43.611 42.059 0.211 0.000 1.374 138 L HN 0.101 nan 8.230 nan 0.000 0.436 139 G N 0.123 108.997 108.800 0.124 0.000 2.160 139 G HA2 -0.262 3.701 3.960 0.004 0.000 0.244 139 G HA3 -0.262 3.701 3.960 0.004 0.000 0.244 139 G C 0.692 175.652 174.900 0.101 0.000 1.022 139 G CA 0.462 45.636 45.100 0.123 0.000 0.741 139 G HN 0.688 nan 8.290 nan 0.000 0.508 140 K N 0.030 120.471 120.400 0.069 0.000 2.365 140 K HA -0.041 4.281 4.320 0.004 0.000 0.199 140 K C 1.703 178.322 176.600 0.032 0.000 1.045 140 K CA 1.179 57.496 56.287 0.051 0.000 0.962 140 K CB -0.057 32.467 32.500 0.040 0.000 0.759 140 K HN 0.603 nan 8.250 nan 0.000 0.469 141 N N -0.002 118.712 118.700 0.024 0.000 2.273 141 N HA 0.020 4.763 4.740 0.004 0.000 0.231 141 N C -0.539 174.965 175.510 -0.010 0.000 1.134 141 N CA -0.149 52.912 53.050 0.019 0.000 0.856 141 N CB 0.325 38.833 38.487 0.034 0.000 1.068 141 N HN -0.227 nan 8.380 nan 0.000 0.510 142 V N 0.583 120.452 119.914 -0.075 0.000 2.435 142 V HA 0.330 4.452 4.120 0.004 0.000 0.290 142 V C -0.179 175.715 176.094 -0.334 0.000 1.030 142 V CA -0.817 61.331 62.300 -0.253 0.000 0.881 142 V CB 1.508 33.021 31.823 -0.516 0.000 0.983 142 V HN 0.017 nan 8.190 nan 0.000 0.445 143 K N 4.616 124.777 120.400 -0.398 0.000 2.264 143 K HA 0.529 4.851 4.320 0.004 0.000 0.277 143 K C -0.958 175.177 176.600 -0.775 0.000 1.067 143 K CA 0.096 56.029 56.287 -0.590 0.000 0.900 143 K CB 0.498 32.547 32.500 -0.751 0.000 1.124 143 K HN 0.422 nan 8.250 nan 0.000 0.469 144 F N 3.351 122.961 119.950 -0.566 0.000 2.410 144 F HA 0.395 4.925 4.527 0.005 0.000 0.348 144 F C -0.058 175.391 175.800 -0.586 0.000 1.106 144 F CA -0.394 57.385 58.000 -0.370 0.000 1.163 144 F CB 0.544 39.436 39.000 -0.180 0.000 1.129 144 F HN 0.305 nan 8.300 nan 0.000 0.516 145 F N 1.684 121.665 119.950 0.052 0.000 2.493 145 F HA 0.277 4.806 4.527 0.003 0.000 0.329 145 F C 0.325 176.119 175.800 -0.010 0.000 1.126 145 F CA -1.050 56.913 58.000 -0.062 0.000 0.937 145 F CB 1.254 40.014 39.000 -0.401 0.000 1.146 145 F HN 0.317 nan 8.300 nan 0.000 0.442 146 N N 3.176 121.765 118.700 -0.186 0.000 3.331 146 N HA 0.294 5.036 4.740 0.004 0.000 0.303 146 N C -1.505 173.937 175.510 -0.113 0.000 1.326 146 N CA 0.139 52.877 53.050 -0.519 0.000 1.207 146 N CB 0.277 37.959 38.487 -1.341 0.000 1.477 146 N HN 0.448 nan 8.380 nan 0.000 0.541 147 V N 0.368 120.357 119.914 0.124 0.000 3.087 147 V HA 0.256 4.378 4.120 0.004 0.000 0.306 147 V C -1.156 175.063 176.094 0.209 0.000 1.187 147 V CA -1.086 61.305 62.300 0.151 0.000 0.999 147 V CB 2.119 34.046 31.823 0.173 0.000 1.049 147 V HN 0.276 nan 8.190 nan 0.000 0.431 148 D N 3.124 123.591 120.400 0.112 0.000 2.487 148 D HA -0.039 4.604 4.640 0.004 0.000 0.243 148 D C 0.857 177.147 176.300 -0.018 0.000 1.154 148 D CA 0.326 54.374 54.000 0.080 0.000 0.876 148 D CB 0.714 41.551 40.800 0.062 0.000 1.161 148 D HN 0.513 nan 8.370 nan 0.000 0.478 149 F N 5.093 124.834 119.950 -0.348 0.000 2.147 149 F HA -0.267 4.262 4.527 0.003 0.000 0.301 149 F C 2.138 177.635 175.800 -0.506 0.000 1.084 149 F CA 2.167 59.680 58.000 -0.811 0.000 1.268 149 F CB -0.047 37.994 39.000 -1.599 0.000 1.009 149 F HN 0.548 nan 8.300 nan 0.000 0.486 150 K N -0.821 119.387 120.400 -0.321 0.000 2.211 150 K HA -0.144 4.178 4.320 0.004 0.000 0.203 150 K C 1.200 177.634 176.600 -0.277 0.000 1.050 150 K CA 1.862 57.991 56.287 -0.264 0.000 0.945 150 K CB -0.441 32.069 32.500 0.016 0.000 0.732 150 K HN 0.204 nan 8.250 nan 0.000 0.451 151 D N 1.075 121.349 120.400 -0.211 0.000 2.354 151 D HA 0.109 4.751 4.640 0.004 0.000 0.209 151 D C 0.259 176.462 176.300 -0.162 0.000 1.015 151 D CA 0.377 54.291 54.000 -0.143 0.000 0.867 151 D CB 0.285 41.047 40.800 -0.064 0.000 0.933 151 D HN 0.388 nan 8.370 nan 0.000 0.520 152 A N 1.385 124.043 122.820 -0.270 0.000 2.462 152 A HA 0.098 4.420 4.320 0.004 0.000 0.243 152 A C 0.455 177.920 177.584 -0.198 0.000 1.076 152 A CA -0.121 51.791 52.037 -0.207 0.000 0.773 152 A CB 0.420 19.228 19.000 -0.320 0.000 1.010 152 A HN -0.126 nan 8.150 nan 0.000 0.493 153 E N 1.764 121.925 120.200 -0.065 0.000 2.052 153 E HA 0.331 4.683 4.350 0.004 0.000 0.283 153 E C -1.048 175.585 176.600 0.055 0.000 1.071 153 E CA -0.023 56.365 56.400 -0.021 0.000 0.851 153 E CB 0.878 30.592 29.700 0.023 0.000 1.066 153 E HN 0.267 nan 8.360 nan 0.000 0.396 154 V N 5.338 125.257 119.914 0.008 0.000 2.443 154 V HA 0.243 4.365 4.120 0.004 0.000 0.293 154 V C -2.102 173.999 176.094 0.011 0.000 1.021 154 V CA -1.928 60.422 62.300 0.084 0.000 0.848 154 V CB 1.653 33.516 31.823 0.066 0.000 0.998 154 V HN 0.480 nan 8.190 nan 0.000 0.424 155 P HA 0.184 nan 4.420 nan 0.000 0.267 155 P C -0.130 177.105 177.300 -0.108 0.000 1.200 155 P CA -0.106 62.955 63.100 -0.064 0.000 0.772 155 P CB 0.569 32.215 31.700 -0.090 0.000 0.855 156 E N 0.870 121.028 120.200 -0.070 0.000 2.354 156 E HA 0.336 4.688 4.350 0.004 0.000 0.269 156 E C 0.838 177.376 176.600 -0.103 0.000 1.036 156 E CA 0.015 56.382 56.400 -0.055 0.000 0.876 156 E CB 0.272 29.959 29.700 -0.021 0.000 1.009 156 E HN 0.756 nan 8.360 nan 0.000 0.416 157 G N 2.796 111.538 108.800 -0.096 0.000 2.273 157 G HA2 -0.260 3.703 3.960 0.004 0.000 0.280 157 G HA3 -0.260 3.703 3.960 0.004 0.000 0.280 157 G C 0.520 175.278 174.900 -0.236 0.000 1.047 157 G CA 0.809 45.830 45.100 -0.130 0.000 0.869 157 G HN 0.662 nan 8.290 nan 0.000 0.502 158 I N -4.413 115.925 120.570 -0.386 0.000 4.070 158 I HA 0.558 4.730 4.170 0.004 0.000 0.328 158 I C 0.516 176.203 176.117 -0.716 0.000 1.298 158 I CA -0.485 60.453 61.300 -0.605 0.000 1.173 158 I CB 0.261 37.775 38.000 -0.811 0.000 1.051 158 I HN 0.022 nan 8.210 nan 0.000 0.409 159 F N 1.263 121.066 119.950 -0.245 0.000 2.415 159 F HA 0.395 4.924 4.527 0.004 0.000 0.348 159 F C 1.108 176.810 175.800 -0.164 0.000 1.119 159 F CA -0.595 57.303 58.000 -0.170 0.000 1.069 159 F CB 0.901 39.840 39.000 -0.101 0.000 1.124 159 F HN -0.096 nan 8.300 nan 0.000 0.472 160 H N 1.642 120.805 119.070 0.156 0.000 2.547 160 H HA 0.429 4.986 4.556 0.002 0.000 0.272 160 H C 0.365 175.750 175.328 0.095 0.000 0.989 160 H CA 0.657 56.761 56.048 0.093 0.000 1.214 160 H CB 0.220 30.019 29.762 0.061 0.000 1.389 160 H HN 0.579 nan 8.280 nan 0.000 0.577 161 A N -0.277 122.676 122.820 0.222 0.000 2.601 161 A HA 0.791 5.113 4.320 0.004 0.000 0.291 161 A C -1.521 176.081 177.584 0.030 0.000 1.075 161 A CA -0.208 51.898 52.037 0.115 0.000 0.671 161 A CB 0.749 19.807 19.000 0.096 0.000 1.277 161 A HN 0.256 nan 8.150 nan 0.000 0.417 162 A N -0.053 122.732 122.820 -0.059 0.000 2.486 162 A HA 0.822 5.144 4.320 0.004 0.000 0.300 162 A C -1.670 175.788 177.584 -0.210 0.000 1.048 162 A CA -0.335 51.588 52.037 -0.190 0.000 0.696 162 A CB 1.075 19.923 19.000 -0.253 0.000 1.278 162 A HN 1.800 nan 8.150 nan 0.000 0.405 163 F N 2.033 121.752 119.950 -0.384 0.000 2.539 163 F HA 0.623 5.152 4.527 0.003 0.000 0.318 163 F C -0.936 174.500 175.800 -0.606 0.000 1.135 163 F CA -0.496 57.230 58.000 -0.457 0.000 0.915 163 F CB 2.159 40.995 39.000 -0.274 0.000 1.176 163 F HN 0.392 nan 8.300 nan 0.000 0.440 164 V N 4.611 123.733 119.914 -1.319 0.000 2.409 164 V HA 0.332 4.454 4.120 0.004 0.000 0.291 164 V C -1.138 174.454 176.094 -0.836 0.000 1.020 164 V CA -0.599 61.004 62.300 -1.161 0.000 0.848 164 V CB 1.492 32.695 31.823 -1.033 0.000 0.990 164 V HN 0.635 nan 8.190 nan 0.000 0.430 165 D N 4.523 124.600 120.400 -0.537 0.000 2.404 165 D HA 0.521 5.163 4.640 0.004 0.000 0.267 165 D C -0.679 175.493 176.300 -0.213 0.000 1.194 165 D CA -0.059 53.800 54.000 -0.237 0.000 0.910 165 D CB 1.449 42.240 40.800 -0.015 0.000 1.090 165 D HN 0.490 nan 8.370 nan 0.000 0.511 166 V N 0.739 120.528 119.914 -0.208 0.000 3.130 166 V HA 0.576 4.698 4.120 0.004 0.000 0.310 166 V C 1.352 177.390 176.094 -0.095 0.000 1.158 166 V CA -0.997 61.233 62.300 -0.117 0.000 1.029 166 V CB 2.035 33.785 31.823 -0.121 0.000 1.057 166 V HN 0.193 nan 8.190 nan 0.000 0.436 167 R N -0.049 120.423 120.500 -0.047 0.000 2.091 167 R HA 0.008 4.350 4.340 0.004 0.000 0.238 167 R C 0.275 176.419 176.300 -0.261 0.000 1.136 167 R CA 1.981 58.046 56.100 -0.060 0.000 0.959 167 R CB 0.125 30.433 30.300 0.014 0.000 0.856 167 R HN 0.848 nan 8.270 nan 0.000 0.437 168 E N -0.221 119.724 120.200 -0.425 0.000 3.303 168 E HA 0.127 4.479 4.350 0.004 0.000 0.215 168 E C -2.023 173.900 176.600 -1.129 0.000 1.181 168 E CA -1.413 54.227 56.400 -1.266 0.000 0.998 168 E CB 1.456 30.619 29.700 -0.895 0.000 1.312 168 E HN 0.130 nan 8.360 nan 0.000 0.412 169 P HA -0.171 nan 4.420 nan 0.000 0.220 169 P C 0.951 178.208 177.300 -0.072 0.000 1.148 169 P CA 0.869 63.876 63.100 -0.155 0.000 0.803 169 P CB -0.126 31.545 31.700 -0.047 0.000 0.782 170 W N -0.209 121.042 121.300 -0.082 0.000 2.387 170 W HA -0.112 4.550 4.660 0.003 0.000 0.272 170 W C 1.724 178.191 176.519 -0.085 0.000 1.224 170 W CA 0.667 57.938 57.345 -0.124 0.000 1.210 170 W CB -2.431 26.909 29.460 -0.200 0.000 1.125 170 W HN 0.028 nan 8.180 nan 0.000 0.572 171 H N -0.895 118.057 119.070 -0.196 0.000 2.546 171 H HA -0.042 4.516 4.556 0.004 0.000 0.277 171 H C 0.457 175.527 175.328 -0.430 0.000 1.004 171 H CA 0.983 56.825 56.048 -0.343 0.000 1.231 171 H CB -0.546 28.816 29.762 -0.665 0.000 1.382 171 H HN 0.379 nan 8.280 nan 0.000 0.580 172 Y N -0.770 119.641 120.300 0.185 0.000 2.481 172 Y HA 0.167 4.719 4.550 0.004 0.000 0.247 172 Y C 2.074 178.093 175.900 0.200 0.000 1.151 172 Y CA -0.227 58.018 58.100 0.243 0.000 1.238 172 Y CB 0.211 38.925 38.460 0.423 0.000 1.179 172 Y HN -0.018 nan 8.280 nan 0.000 0.524 173 L N 0.264 121.595 121.223 0.180 0.000 2.042 173 L HA -0.243 4.099 4.340 0.004 0.000 0.210 173 L C 2.521 179.195 176.870 -0.327 0.000 1.076 173 L CA 1.939 56.790 54.840 0.020 0.000 0.749 173 L CB -0.214 41.757 42.059 -0.147 0.000 0.893 173 L HN 0.337 nan 8.230 nan 0.000 0.432 174 E N 0.504 120.436 120.200 -0.446 0.000 2.072 174 E HA -0.270 4.083 4.350 0.004 0.000 0.191 174 E C 2.242 178.852 176.600 0.017 0.000 0.985 174 E CA 1.229 57.423 56.400 -0.344 0.000 0.801 174 E CB 0.121 29.750 29.700 -0.119 0.000 0.750 174 E HN 0.305 nan 8.360 nan 0.000 0.452 175 K N 0.094 120.557 120.400 0.104 0.000 2.062 175 K HA -0.090 4.232 4.320 0.004 0.000 0.205 175 K C 2.073 178.865 176.600 0.320 0.000 1.051 175 K CA 1.080 57.466 56.287 0.165 0.000 0.941 175 K CB 0.130 32.676 32.500 0.077 0.000 0.719 175 K HN 0.019 nan 8.250 nan 0.000 0.440 176 V N 0.718 120.885 119.914 0.423 0.000 2.295 176 V HA -0.272 3.850 4.120 0.004 0.000 0.246 176 V C 2.265 178.597 176.094 0.397 0.000 1.049 176 V CA 2.357 64.899 62.300 0.403 0.000 1.024 176 V CB -0.774 31.263 31.823 0.357 0.000 0.648 176 V HN 0.506 nan 8.190 nan 0.000 0.447 177 H N 0.497 119.735 119.070 0.280 0.000 2.319 177 H HA -0.239 4.320 4.556 0.004 0.000 0.297 177 H C 2.292 177.694 175.328 0.124 0.000 1.097 177 H CA 2.346 58.474 56.048 0.133 0.000 1.285 177 H CB 0.004 29.707 29.762 -0.098 0.000 1.368 177 H HN 0.250 nan 8.280 nan 0.000 0.495 178 K N -0.201 120.340 120.400 0.236 0.000 2.097 178 K HA -0.039 4.283 4.320 0.004 0.000 0.206 178 K C 2.255 178.911 176.600 0.094 0.000 1.049 178 K CA 1.472 57.846 56.287 0.144 0.000 0.933 178 K CB 0.097 32.680 32.500 0.139 0.000 0.717 178 K HN 0.236 nan 8.250 nan 0.000 0.442 179 S N 0.062 115.868 115.700 0.176 0.000 2.489 179 S HA 0.083 4.555 4.470 0.004 0.000 0.228 179 S C 0.489 175.229 174.600 0.234 0.000 0.995 179 S CA 0.185 58.526 58.200 0.235 0.000 0.934 179 S CB -0.014 63.454 63.200 0.447 0.000 0.771 179 S HN 0.123 nan 8.310 nan 0.000 0.522 180 L N 1.725 123.050 121.223 0.169 0.000 2.395 180 L HA 0.319 4.661 4.340 0.004 0.000 0.269 180 L C 0.359 177.223 176.870 -0.011 0.000 1.133 180 L CA -0.365 54.547 54.840 0.120 0.000 0.812 180 L CB 0.601 42.749 42.059 0.148 0.000 1.125 180 L HN 0.161 nan 8.230 nan 0.000 0.452 181 M N 1.284 120.856 119.600 -0.047 0.000 2.198 181 M HA 0.119 4.602 4.480 0.004 0.000 0.315 181 M C 0.101 176.371 176.300 -0.050 0.000 1.134 181 M CA -0.550 54.695 55.300 -0.093 0.000 1.171 181 M CB 0.349 32.846 32.600 -0.170 0.000 1.413 181 M HN 0.398 nan 8.290 nan 0.000 0.467 182 E N 1.211 121.382 120.200 -0.048 0.000 2.465 182 E HA 0.079 4.432 4.350 0.004 0.000 0.260 182 E C 1.011 177.619 176.600 0.013 0.000 0.980 182 E CA 0.844 57.229 56.400 -0.025 0.000 0.927 182 E CB -0.019 29.672 29.700 -0.016 0.000 0.934 182 E HN 0.920 nan 8.360 nan 0.000 0.459 183 G N 1.869 110.692 108.800 0.037 0.000 2.155 183 G HA2 -0.303 3.659 3.960 0.004 0.000 0.257 183 G HA3 -0.303 3.659 3.960 0.004 0.000 0.257 183 G C 0.489 175.451 174.900 0.103 0.000 0.983 183 G CA 0.335 45.480 45.100 0.076 0.000 0.676 183 G HN 0.805 nan 8.290 nan 0.000 0.528 184 A N 0.456 123.341 122.820 0.108 0.000 2.388 184 A HA 0.689 5.011 4.320 0.004 0.000 0.257 184 A C -1.479 176.197 177.584 0.153 0.000 1.095 184 A CA -0.967 51.143 52.037 0.121 0.000 0.791 184 A CB 0.496 19.560 19.000 0.107 0.000 1.029 184 A HN 0.177 nan 8.150 nan 0.000 0.489 185 P HA 0.242 nan 4.420 nan 0.000 0.268 185 P C -0.509 176.814 177.300 0.039 0.000 1.205 185 P CA 0.105 63.267 63.100 0.103 0.000 0.771 185 P CB 0.824 32.574 31.700 0.084 0.000 0.858 186 V N 2.472 122.352 119.914 -0.056 0.000 2.962 186 V HA 0.907 5.029 4.120 0.004 0.000 0.313 186 V C -0.282 175.637 176.094 -0.291 0.000 1.099 186 V CA -0.504 61.595 62.300 -0.334 0.000 0.971 186 V CB 2.191 33.515 31.823 -0.832 0.000 1.028 186 V HN 0.695 nan 8.190 nan 0.000 0.430 187 G N 3.481 111.931 108.800 -0.585 0.000 2.612 187 G HA2 0.763 4.725 3.960 0.004 0.000 0.298 187 G HA3 0.763 4.725 3.960 0.004 0.000 0.298 187 G C -1.947 171.969 174.900 -1.640 0.000 1.336 187 G CA -0.517 44.145 45.100 -0.730 0.000 0.953 187 G HN 0.525 nan 8.290 nan 0.000 0.482 188 F N -0.079 119.240 119.950 -1.051 0.000 2.556 188 F HA 0.514 5.043 4.527 0.004 0.000 0.314 188 F C -0.247 175.174 175.800 -0.632 0.000 1.106 188 F CA -0.788 56.646 58.000 -0.943 0.000 0.911 188 F CB 2.687 41.381 39.000 -0.509 0.000 1.190 188 F HN 0.379 nan 8.300 nan 0.000 0.448 189 L N 4.726 125.761 121.223 -0.312 0.000 2.272 189 L HA 0.678 5.020 4.340 0.004 0.000 0.289 189 L C -1.427 175.466 176.870 0.040 0.000 1.032 189 L CA -0.144 54.716 54.840 0.033 0.000 0.810 189 L CB 0.602 42.777 42.059 0.193 0.000 1.205 189 L HN 0.562 nan 8.230 nan 0.000 0.422 190 L N 7.685 128.974 121.223 0.109 0.000 2.446 190 L HA 0.444 4.786 4.340 0.004 0.000 0.268 190 L C -1.713 175.319 176.870 0.270 0.000 0.975 190 L CA -1.309 53.627 54.840 0.159 0.000 0.848 190 L CB 2.087 44.236 42.059 0.150 0.000 1.225 190 L HN 0.434 nan 8.230 nan 0.000 0.410 191 P HA -0.073 nan 4.420 nan 0.000 0.219 191 P C 0.576 178.148 177.300 0.454 0.000 1.150 191 P CA 0.951 64.235 63.100 0.306 0.000 0.814 191 P CB 0.007 31.822 31.700 0.192 0.000 0.787 192 T N -4.512 110.245 114.554 0.339 0.000 2.925 192 T HA 0.666 5.019 4.350 0.004 0.000 0.285 192 T C 1.282 176.096 174.700 0.191 0.000 1.021 192 T CA -0.292 61.975 62.100 0.278 0.000 1.042 192 T CB 1.808 70.768 68.868 0.153 0.000 1.037 192 T HN -0.023 nan 8.240 nan 0.000 0.481 193 A N 2.644 125.506 122.820 0.071 0.000 1.972 193 A HA -0.078 4.244 4.320 0.004 0.000 0.219 193 A C 2.036 179.537 177.584 -0.138 0.000 1.169 193 A CA 1.718 53.616 52.037 -0.231 0.000 0.635 193 A CB -1.218 17.672 19.000 -0.182 0.000 0.810 193 A HN 0.906 nan 8.150 nan 0.000 0.446 194 N N 0.197 118.871 118.700 -0.043 0.000 2.069 194 N HA -0.203 4.539 4.740 0.004 0.000 0.191 194 N C 1.848 177.332 175.510 -0.043 0.000 1.031 194 N CA 1.883 54.908 53.050 -0.042 0.000 0.852 194 N CB -0.424 38.063 38.487 0.002 0.000 1.018 194 N HN 0.672 nan 8.380 nan 0.000 0.423 195 Q N 0.101 119.934 119.800 0.055 0.000 2.096 195 Q HA -0.084 4.258 4.340 0.004 0.000 0.204 195 Q C 2.032 178.070 176.000 0.063 0.000 0.982 195 Q CA 1.293 57.200 55.803 0.173 0.000 0.850 195 Q CB -0.136 28.754 28.738 0.254 0.000 0.901 195 Q HN 0.210 nan 8.270 nan 0.000 0.422 196 V N 0.946 120.836 119.914 -0.040 0.000 2.295 196 V HA -0.285 3.837 4.120 0.004 0.000 0.246 196 V C 2.146 178.151 176.094 -0.149 0.000 1.049 196 V CA 1.733 63.964 62.300 -0.116 0.000 1.024 196 V CB -0.551 31.125 31.823 -0.245 0.000 0.648 196 V HN 0.349 nan 8.190 nan 0.000 0.447 197 I N 0.078 120.545 120.570 -0.170 0.000 2.151 197 I HA -0.315 3.858 4.170 0.004 0.000 0.243 197 I C 2.606 178.589 176.117 -0.223 0.000 1.080 197 I CA 2.076 63.272 61.300 -0.173 0.000 1.339 197 I CB -0.386 37.521 38.000 -0.156 0.000 1.039 197 I HN 0.271 nan 8.210 nan 0.000 0.409 198 K N 1.164 121.373 120.400 -0.318 0.000 2.026 198 K HA -0.198 4.124 4.320 0.004 0.000 0.208 198 K C 1.986 178.274 176.600 -0.520 0.000 1.048 198 K CA 1.497 57.442 56.287 -0.571 0.000 0.929 198 K CB -0.584 31.311 32.500 -1.008 0.000 0.713 198 K HN 0.123 nan 8.250 nan 0.000 0.439 199 L N 0.795 121.851 121.223 -0.278 0.000 2.042 199 L HA -0.052 4.290 4.340 0.004 0.000 0.210 199 L C 1.848 178.640 176.870 -0.130 0.000 1.076 199 L CA 1.676 56.459 54.840 -0.095 0.000 0.749 199 L CB -0.426 41.578 42.059 -0.091 0.000 0.893 199 L HN 0.288 nan 8.230 nan 0.000 0.432 200 L N -0.831 120.310 121.223 -0.136 0.000 2.362 200 L HA -0.153 4.189 4.340 0.004 0.000 0.219 200 L C 2.362 179.184 176.870 -0.081 0.000 1.134 200 L CA 0.774 55.560 54.840 -0.091 0.000 0.807 200 L CB -0.542 41.467 42.059 -0.083 0.000 0.927 200 L HN 0.388 nan 8.230 nan 0.000 0.447 201 E N -0.147 119.978 120.200 -0.126 0.000 2.106 201 E HA -0.170 4.182 4.350 0.004 0.000 0.192 201 E C 2.073 178.632 176.600 -0.068 0.000 0.984 201 E CA 1.656 57.988 56.400 -0.114 0.000 0.806 201 E CB 0.031 29.627 29.700 -0.174 0.000 0.750 201 E HN 0.538 nan 8.360 nan 0.000 0.458 202 S N -0.295 115.380 115.700 -0.041 0.000 2.520 202 S HA 0.118 4.590 4.470 0.004 0.000 0.219 202 S C 1.826 176.504 174.600 0.130 0.000 1.028 202 S CA -0.446 57.779 58.200 0.042 0.000 0.921 202 S CB -0.003 63.246 63.200 0.083 0.000 0.844 202 S HN 0.151 nan 8.310 nan 0.000 0.495 203 I N 2.116 122.756 120.570 0.117 0.000 2.361 203 I HA -0.126 4.046 4.170 0.004 0.000 0.251 203 I C 2.091 178.353 176.117 0.242 0.000 1.133 203 I CA 1.485 62.923 61.300 0.230 0.000 1.413 203 I CB -0.049 38.028 38.000 0.128 0.000 1.073 203 I HN 0.328 nan 8.210 nan 0.000 0.424 204 E N 0.464 120.729 120.200 0.108 0.000 2.478 204 E HA -0.132 4.220 4.350 0.004 0.000 0.198 204 E C 1.304 177.871 176.600 -0.055 0.000 1.046 204 E CA 0.173 56.607 56.400 0.056 0.000 0.870 204 E CB -0.014 29.703 29.700 0.029 0.000 0.818 204 E HN 0.555 nan 8.360 nan 0.000 0.527 205 N N -0.444 118.165 118.700 -0.152 0.000 2.459 205 N HA -0.115 4.627 4.740 0.004 0.000 0.181 205 N C 0.576 175.609 175.510 -0.794 0.000 1.046 205 N CA 1.119 53.875 53.050 -0.490 0.000 0.904 205 N CB 0.163 38.240 38.487 -0.683 0.000 0.964 205 N HN 0.376 nan 8.380 nan 0.000 0.444 206 Y N -2.012 118.180 120.300 -0.181 0.000 2.640 206 Y HA 0.323 4.875 4.550 0.003 0.000 0.274 206 Y C -0.057 175.541 175.900 -0.502 0.000 1.164 206 Y CA -0.401 57.417 58.100 -0.471 0.000 1.189 206 Y CB 0.653 38.774 38.460 -0.566 0.000 1.333 206 Y HN -0.214 nan 8.280 nan 0.000 0.494 207 F N -0.069 120.064 119.950 0.304 0.000 2.565 207 F HA 0.695 5.224 4.527 0.003 0.000 0.313 207 F C 0.549 176.452 175.800 0.171 0.000 1.091 207 F CA -1.105 57.051 58.000 0.260 0.000 0.915 207 F CB 1.846 41.025 39.000 0.298 0.000 1.208 207 F HN -0.087 nan 8.300 nan 0.000 0.453 208 G N -0.102 108.899 108.800 0.335 0.000 3.175 208 G HA2 0.271 4.233 3.960 0.004 0.000 0.255 208 G HA3 0.271 4.233 3.960 0.004 0.000 0.255 208 G C -0.329 174.695 174.900 0.207 0.000 1.352 208 G CA -1.137 44.091 45.100 0.213 0.000 1.037 208 G HN 0.874 nan 8.290 nan 0.000 0.556 209 N N -0.987 117.803 118.700 0.151 0.000 2.705 209 N HA -0.154 4.588 4.740 0.004 0.000 0.255 209 N C -0.240 175.366 175.510 0.161 0.000 1.008 209 N CA -0.328 52.804 53.050 0.138 0.000 0.742 209 N CB -0.830 37.736 38.487 0.132 0.000 0.906 209 N HN 0.355 nan 8.380 nan 0.000 0.541 210 L N 1.057 122.373 121.223 0.154 0.000 2.416 210 L HA 0.251 4.594 4.340 0.004 0.000 0.272 210 L C 0.403 177.371 176.870 0.163 0.000 1.161 210 L CA 0.494 55.434 54.840 0.166 0.000 0.845 210 L CB 0.834 42.973 42.059 0.133 0.000 1.119 210 L HN 0.234 nan 8.230 nan 0.000 0.464 211 E N 2.253 122.579 120.200 0.210 0.000 2.308 211 E HA 0.528 4.880 4.350 0.004 0.000 0.275 211 E C -1.530 175.218 176.600 0.247 0.000 0.890 211 E CA -0.671 55.865 56.400 0.226 0.000 0.754 211 E CB 3.034 32.901 29.700 0.277 0.000 1.207 211 E HN 0.186 nan 8.360 nan 0.000 0.426 212 V N 2.781 122.813 119.914 0.197 0.000 2.483 212 V HA 0.506 4.628 4.120 0.004 0.000 0.297 212 V C -0.764 175.458 176.094 0.214 0.000 1.027 212 V CA -0.753 61.662 62.300 0.192 0.000 0.855 212 V CB 1.766 33.659 31.823 0.116 0.000 0.995 212 V HN 0.455 nan 8.190 nan 0.000 0.424 213 V N 5.182 125.250 119.914 0.257 0.000 2.925 213 V HA 0.732 4.855 4.120 0.004 0.000 0.311 213 V C -0.869 175.333 176.094 0.180 0.000 1.104 213 V CA -0.362 62.059 62.300 0.201 0.000 0.954 213 V CB 2.377 34.307 31.823 0.177 0.000 1.022 213 V HN 1.063 nan 8.190 nan 0.000 0.427 214 E N 5.537 125.802 120.200 0.108 0.000 2.227 214 E HA 0.679 5.031 4.350 0.004 0.000 0.268 214 E C -1.437 175.151 176.600 -0.020 0.000 0.907 214 E CA -0.931 55.487 56.400 0.030 0.000 0.786 214 E CB 2.685 32.387 29.700 0.003 0.000 1.191 214 E HN 0.588 nan 8.360 nan 0.000 0.411 215 I N 2.568 123.102 120.570 -0.060 0.000 2.406 215 I HA 0.276 4.448 4.170 0.004 0.000 0.290 215 I C -1.110 174.979 176.117 -0.047 0.000 0.999 215 I CA -1.050 60.212 61.300 -0.063 0.000 1.124 215 I CB 1.247 39.190 38.000 -0.096 0.000 1.289 215 I HN 0.387 nan 8.210 nan 0.000 0.441 216 L N 6.313 127.551 121.223 0.026 0.000 2.341 216 L HA 0.466 4.809 4.340 0.004 0.000 0.278 216 L C -0.378 176.610 176.870 0.196 0.000 1.005 216 L CA -0.263 54.605 54.840 0.046 0.000 0.818 216 L CB 1.286 43.357 42.059 0.019 0.000 1.259 216 L HN 0.471 nan 8.230 nan 0.000 0.418 217 H N 2.710 121.746 119.070 -0.057 0.000 2.481 217 H HA 0.510 5.068 4.556 0.004 0.000 0.333 217 H C -0.703 174.604 175.328 -0.036 0.000 1.066 217 H CA -0.872 55.137 56.048 -0.065 0.000 1.209 217 H CB 2.180 31.909 29.762 -0.055 0.000 1.445 217 H HN 0.401 nan 8.280 nan 0.000 0.488 218 R N 2.990 123.505 120.500 0.024 0.000 2.393 218 R HA 0.220 4.562 4.340 0.004 0.000 0.315 218 R C -0.778 175.526 176.300 0.008 0.000 0.952 218 R CA -0.615 55.501 56.100 0.026 0.000 0.842 218 R CB 0.687 30.985 30.300 -0.002 0.000 1.163 218 R HN 0.691 nan 8.270 nan 0.000 0.450 219 H N 2.692 121.786 119.070 0.040 0.000 2.505 219 H HA 0.196 4.754 4.556 0.004 0.000 0.355 219 H C -0.800 174.547 175.328 0.032 0.000 1.179 219 H CA 0.122 56.231 56.048 0.101 0.000 1.343 219 H CB 1.176 30.963 29.762 0.041 0.000 1.501 219 H HN 0.462 nan 8.280 nan 0.000 0.569 220 Y N 0.425 120.763 120.300 0.062 0.000 2.485 220 Y HA 0.148 4.701 4.550 0.004 0.000 0.345 220 Y C 0.440 176.361 175.900 0.035 0.000 0.998 220 Y CA -1.044 57.037 58.100 -0.032 0.000 1.059 220 Y CB 1.253 39.668 38.460 -0.076 0.000 1.234 220 Y HN 0.312 nan 8.280 nan 0.000 0.461 221 K N 1.071 121.527 120.400 0.092 0.000 2.451 221 K HA 0.080 4.402 4.320 0.004 0.000 0.280 221 K C 0.427 177.176 176.600 0.249 0.000 1.020 221 K CA 0.298 56.654 56.287 0.115 0.000 1.008 221 K CB 0.324 32.854 32.500 0.049 0.000 0.917 221 K HN 0.807 nan 8.250 nan 0.000 0.478 222 T N -0.555 114.111 114.554 0.187 0.000 3.264 222 T HA 0.294 4.647 4.350 0.004 0.000 0.257 222 T C 0.582 175.359 174.700 0.128 0.000 0.976 222 T CA -0.414 61.796 62.100 0.184 0.000 0.908 222 T CB -0.595 68.345 68.868 0.120 0.000 1.082 222 T HN 0.357 nan 8.240 nan 0.000 0.567 223 I N 1.671 122.326 120.570 0.143 0.000 2.304 223 I HA 0.254 4.427 4.170 0.004 0.000 0.291 223 I C 1.643 177.831 176.117 0.119 0.000 1.018 223 I CA -0.521 60.836 61.300 0.096 0.000 1.260 223 I CB 1.544 39.586 38.000 0.069 0.000 1.390 223 I HN 0.169 nan 8.210 nan 0.000 0.475 224 S N 4.106 119.844 115.700 0.063 0.000 2.374 224 S HA -0.185 4.287 4.470 0.004 0.000 0.227 224 S C 1.703 176.341 174.600 0.063 0.000 1.037 224 S CA 1.682 59.902 58.200 0.033 0.000 1.024 224 S CB 0.007 63.206 63.200 -0.003 0.000 0.861 224 S HN 0.634 nan 8.310 nan 0.000 0.456 225 E N 0.022 120.258 120.200 0.060 0.000 2.371 225 E HA 0.087 4.440 4.350 0.004 0.000 0.194 225 E C 0.658 177.306 176.600 0.079 0.000 1.012 225 E CA 0.396 56.830 56.400 0.057 0.000 0.860 225 E CB 0.148 29.869 29.700 0.035 0.000 0.811 225 E HN 0.440 nan 8.360 nan 0.000 0.502 226 R N 0.290 120.853 120.500 0.105 0.000 2.795 226 R HA 0.160 4.502 4.340 0.004 0.000 0.320 226 R C -0.690 175.701 176.300 0.152 0.000 1.223 226 R CA -0.396 55.763 56.100 0.098 0.000 1.305 226 R CB 0.092 30.425 30.300 0.054 0.000 1.318 226 R HN -0.105 nan 8.270 nan 0.000 0.636 227 F N 3.281 123.257 119.950 0.044 0.000 2.502 227 F HA 0.217 4.746 4.527 0.004 0.000 0.371 227 F C 0.430 176.298 175.800 0.113 0.000 1.083 227 F CA -0.133 57.917 58.000 0.084 0.000 1.174 227 F CB 0.209 39.251 39.000 0.070 0.000 1.096 227 F HN 0.238 nan 8.300 nan 0.000 0.545 228 R N 5.254 125.500 120.500 -0.423 0.000 2.709 228 R HA 0.557 4.899 4.340 0.004 0.000 0.270 228 R C -3.412 172.525 176.300 -0.605 0.000 1.038 228 R CA -2.028 53.818 56.100 -0.424 0.000 0.872 228 R CB 0.797 30.968 30.300 -0.215 0.000 1.259 228 R HN 0.225 nan 8.270 nan 0.000 0.473 229 P HA 0.038 nan 4.420 nan 0.000 0.270 229 P C -0.589 176.417 177.300 -0.490 0.000 1.223 229 P CA -0.174 62.261 63.100 -1.109 0.000 0.785 229 P CB 0.489 31.631 31.700 -0.931 0.000 0.923 230 E N 1.472 121.465 120.200 -0.345 0.000 2.425 230 E HA -0.052 4.300 4.350 0.004 0.000 0.258 230 E C 0.795 177.300 176.600 -0.157 0.000 1.151 230 E CA 0.293 56.588 56.400 -0.174 0.000 0.958 230 E CB 0.240 29.883 29.700 -0.095 0.000 0.968 230 E HN 0.432 nan 8.360 nan 0.000 0.451 231 D N 0.353 120.689 120.400 -0.108 0.000 2.117 231 D HA -0.104 4.538 4.640 0.004 0.000 0.197 231 D C 0.310 176.562 176.300 -0.081 0.000 0.987 231 D CA 1.422 55.369 54.000 -0.089 0.000 0.829 231 D CB 0.347 41.108 40.800 -0.065 0.000 0.961 231 D HN 0.236 nan 8.370 nan 0.000 0.460 232 Q N -0.399 119.357 119.800 -0.074 0.000 2.413 232 Q HA 0.584 4.926 4.340 0.004 0.000 0.276 232 Q C -0.080 175.882 176.000 -0.062 0.000 1.099 232 Q CA -0.505 55.259 55.803 -0.064 0.000 0.814 232 Q CB 2.996 31.700 28.738 -0.057 0.000 1.379 232 Q HN 0.155 nan 8.270 nan 0.000 0.436 233 M N -2.148 117.418 119.600 -0.055 0.000 2.618 233 M HA 0.543 5.025 4.480 0.004 0.000 0.281 233 M C -0.791 175.472 176.300 -0.063 0.000 1.267 233 M CA -1.209 54.064 55.300 -0.044 0.000 0.845 233 M CB 1.411 33.998 32.600 -0.023 0.000 1.732 233 M HN 0.097 nan 8.290 nan 0.000 0.461 234 V N 2.563 122.427 119.914 -0.083 0.000 2.493 234 V HA 0.157 4.279 4.120 0.004 0.000 0.292 234 V C 1.203 177.246 176.094 -0.085 0.000 1.016 234 V CA 0.934 63.159 62.300 -0.124 0.000 1.097 234 V CB 0.351 32.043 31.823 -0.219 0.000 0.947 234 V HN 1.037 nan 8.190 nan 0.000 0.479 235 A N 4.356 127.140 122.820 -0.060 0.000 1.935 235 A HA 0.098 4.421 4.320 0.004 0.000 0.214 235 A C 0.883 178.476 177.584 0.014 0.000 1.178 235 A CA 0.951 52.974 52.037 -0.023 0.000 0.640 235 A CB -0.064 18.928 19.000 -0.013 0.000 0.825 235 A HN 0.941 nan 8.150 nan 0.000 0.447 236 H N -2.362 116.627 119.070 -0.135 0.000 3.086 236 H HA 0.427 4.985 4.556 0.004 0.000 0.353 236 H C 0.523 175.759 175.328 -0.154 0.000 1.134 236 H CA 0.182 56.134 56.048 -0.161 0.000 1.248 236 H CB 1.420 31.085 29.762 -0.162 0.000 1.878 236 H HN 0.073 nan 8.280 nan 0.000 0.527 237 T N 1.528 115.681 114.554 -0.668 0.000 3.182 237 T HA 0.729 5.082 4.350 0.004 0.000 0.244 237 T C 0.479 174.775 174.700 -0.673 0.000 0.981 237 T CA 0.377 62.196 62.100 -0.467 0.000 1.182 237 T CB 0.158 68.890 68.868 -0.226 0.000 1.043 237 T HN 0.772 nan 8.240 nan 0.000 0.424 238 A N -0.165 122.166 122.820 -0.816 0.000 2.597 238 A HA 0.629 4.951 4.320 0.004 0.000 0.292 238 A C -2.008 175.391 177.584 -0.309 0.000 1.057 238 A CA -1.126 50.636 52.037 -0.459 0.000 0.674 238 A CB 0.217 19.164 19.000 -0.088 0.000 1.278 238 A HN 0.352 nan 8.150 nan 0.000 0.416 239 Y N 0.499 120.851 120.300 0.087 0.000 2.359 239 Y HA 0.512 5.064 4.550 0.004 0.000 0.330 239 Y C 0.304 176.235 175.900 0.052 0.000 1.143 239 Y CA 0.199 58.360 58.100 0.101 0.000 1.318 239 Y CB 0.805 39.336 38.460 0.118 0.000 1.234 239 Y HN 0.459 nan 8.280 nan 0.000 0.522 240 L N 4.829 126.172 121.223 0.200 0.000 2.305 240 L HA 0.580 4.922 4.340 0.004 0.000 0.284 240 L C -0.615 176.249 176.870 -0.010 0.000 1.013 240 L CA -1.033 53.843 54.840 0.060 0.000 0.819 240 L CB 1.452 43.615 42.059 0.173 0.000 1.227 240 L HN 0.424 nan 8.230 nan 0.000 0.417 241 V N 3.680 123.491 119.914 -0.173 0.000 2.417 241 V HA 0.591 4.714 4.120 0.004 0.000 0.291 241 V C -0.968 174.975 176.094 -0.252 0.000 1.024 241 V CA -0.147 62.110 62.300 -0.072 0.000 0.861 241 V CB 1.384 33.210 31.823 0.005 0.000 0.985 241 V HN 0.504 nan 8.190 nan 0.000 0.436 242 F N 4.557 124.617 119.950 0.184 0.000 2.538 242 F HA 0.974 5.504 4.527 0.004 0.000 0.325 242 F C 0.829 176.705 175.800 0.126 0.000 1.066 242 F CA 0.191 58.273 58.000 0.136 0.000 0.946 242 F CB 2.529 41.610 39.000 0.134 0.000 1.199 242 F HN 0.865 nan 8.300 nan 0.000 0.473 243 G N 1.097 110.060 108.800 0.272 0.000 2.663 243 G HA2 0.706 4.668 3.960 0.004 0.000 0.299 243 G HA3 0.706 4.668 3.960 0.004 0.000 0.299 243 G C -1.871 173.164 174.900 0.225 0.000 1.372 243 G CA -0.986 44.257 45.100 0.239 0.000 0.781 243 G HN 0.358 nan 8.290 nan 0.000 0.491 244 R N 0.281 120.972 120.500 0.318 0.000 2.628 244 R HA 0.356 4.698 4.340 0.004 0.000 0.288 244 R C -0.590 176.000 176.300 0.483 0.000 0.980 244 R CA -0.950 55.342 56.100 0.320 0.000 0.891 244 R CB 2.393 32.818 30.300 0.208 0.000 1.188 244 R HN 0.641 nan 8.270 nan 0.000 0.450 245 K N 3.155 123.831 120.400 0.459 0.000 2.453 245 K HA 0.068 4.391 4.320 0.004 0.000 0.280 245 K C -0.369 176.327 176.600 0.160 0.000 1.045 245 K CA 0.136 56.606 56.287 0.305 0.000 1.059 245 K CB 0.366 32.936 32.500 0.116 0.000 0.901 245 K HN 0.436 nan 8.250 nan 0.000 0.475 246 L N 4.413 125.724 121.223 0.146 0.000 2.350 246 L HA 0.201 4.543 4.340 0.004 0.000 0.275 246 L C 0.697 177.652 176.870 0.142 0.000 1.099 246 L CA -0.571 54.344 54.840 0.125 0.000 0.808 246 L CB 1.063 43.173 42.059 0.087 0.000 1.149 246 L HN 0.491 nan 8.230 nan 0.000 0.442 247 K N 2.816 123.266 120.400 0.083 0.000 2.378 247 K HA 0.139 4.461 4.320 0.004 0.000 0.288 247 K C -0.081 176.564 176.600 0.075 0.000 1.057 247 K CA -0.022 56.308 56.287 0.072 0.000 0.971 247 K CB 0.652 33.176 32.500 0.040 0.000 0.975 247 K HN 0.759 nan 8.250 nan 0.000 0.475 248 T N 0.000 114.624 114.554 0.116 0.000 3.816 248 T HA 0.000 4.352 4.350 0.004 0.000 0.228 248 T CA 0.000 62.134 62.100 0.056 0.000 1.349 248 T CB 0.000 68.897 68.868 0.048 0.000 0.612 248 T HN 0.000 nan 8.240 nan 0.000 0.658