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 1ahc_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVSFRLSGAD PRSYGMFIKD LRNALPFREK VYNIPLLLPS VSGAGRYLLM DATA SEQUENCE HLFNYDGKTI TVAVDVTNVY IMGYLADTTS YFFNEPAAEL ASQYVFRDAR DATA SEQUENCE RKITLPYSGN YERLQIAAGK PREKIPIGLP ALDSAISTLL HYDSTAAAGA DATA SEQUENCE LLVLIQTTAE AARFKYIEQQ IQERAYRDEV PSLATISLEN SWSGLSKQIQ DATA SEQUENCE LAQGNNGIFR TPIVLVDNKG NRVQITNVTS KVVTSNIQLL LNTRNI 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.431 176.300 0.218 0.000 2.045 1 D CA 0.000 54.117 54.000 0.196 0.000 0.868 1 D CB 0.000 41.008 40.800 0.346 0.000 0.688 2 V N -1.946 118.108 119.914 0.233 0.000 2.815 2 V HA 0.983 5.103 4.120 -0.000 0.000 0.314 2 V C -0.335 175.993 176.094 0.389 0.000 1.064 2 V CA -0.376 62.098 62.300 0.291 0.000 0.952 2 V CB 2.014 33.993 31.823 0.259 0.000 1.020 2 V HN 0.476 nan 8.190 nan 0.000 0.439 3 S N 2.643 118.587 115.700 0.406 0.000 2.548 3 S HA 0.867 5.337 4.470 -0.000 0.000 0.286 3 S C -1.367 173.421 174.600 0.314 0.000 1.098 3 S CA -0.336 58.101 58.200 0.395 0.000 0.930 3 S CB 1.762 65.189 63.200 0.379 0.000 1.070 3 S HN 0.974 nan 8.310 nan 0.000 0.480 4 F N 2.103 122.021 119.950 -0.053 0.000 2.574 4 F HA 0.547 5.074 4.527 -0.000 0.000 0.313 4 F C -0.946 174.841 175.800 -0.022 0.000 1.130 4 F CA -0.854 56.992 58.000 -0.257 0.000 0.936 4 F CB 1.290 39.688 39.000 -1.004 0.000 1.219 4 F HN 0.490 nan 8.300 nan 0.000 0.445 5 R N 6.683 126.834 120.500 -0.582 0.000 2.343 5 R HA 0.384 4.724 4.340 -0.000 0.000 0.320 5 R C 0.320 176.146 176.300 -0.788 0.000 0.956 5 R CA -0.824 54.986 56.100 -0.485 0.000 0.836 5 R CB 1.661 31.754 30.300 -0.345 0.000 1.151 5 R HN 0.623 nan 8.270 nan 0.000 0.450 6 L N 1.177 122.072 121.223 -0.547 0.000 2.217 6 L HA 0.013 4.353 4.340 -0.000 0.000 0.211 6 L C 0.386 177.285 176.870 0.050 0.000 1.107 6 L CA 1.329 55.935 54.840 -0.389 0.000 0.783 6 L CB -0.500 41.281 42.059 -0.463 0.000 0.919 6 L HN 0.529 nan 8.230 nan 0.000 0.442 7 S N 0.427 116.178 115.700 0.085 0.000 2.481 7 S HA 0.371 4.840 4.470 -0.000 0.000 0.282 7 S C 1.313 175.935 174.600 0.037 0.000 1.243 7 S CA 0.294 58.581 58.200 0.144 0.000 1.078 7 S CB 0.593 63.830 63.200 0.061 0.000 0.916 7 S HN 0.549 nan 8.310 nan 0.000 0.495 8 G N 1.700 110.536 108.800 0.060 0.000 2.143 8 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.249 8 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.249 8 G C 0.213 175.168 174.900 0.091 0.000 0.981 8 G CA -0.224 44.907 45.100 0.053 0.000 0.665 8 G HN 1.273 nan 8.290 nan 0.000 0.528 9 A N 0.251 123.134 122.820 0.106 0.000 2.425 9 A HA 0.598 4.918 4.320 -0.000 0.000 0.249 9 A C 0.475 178.188 177.584 0.214 0.000 1.084 9 A CA 0.901 53.027 52.037 0.148 0.000 0.781 9 A CB 0.418 19.486 19.000 0.114 0.000 1.019 9 A HN 1.132 nan 8.150 nan 0.000 0.490 10 D N 0.796 121.332 120.400 0.227 0.000 2.652 10 D HA 0.470 5.110 4.640 -0.000 0.000 0.285 10 D C -2.745 173.645 176.300 0.150 0.000 1.173 10 D CA -1.589 52.514 54.000 0.171 0.000 0.981 10 D CB 0.020 40.960 40.800 0.232 0.000 1.440 10 D HN 0.089 nan 8.370 nan 0.000 0.485 11 P HA -0.061 nan 4.420 nan 0.000 0.219 11 P C 1.325 178.733 177.300 0.179 0.000 1.146 11 P CA 1.198 64.370 63.100 0.120 0.000 0.808 11 P CB 0.301 32.041 31.700 0.065 0.000 0.779 12 R N -0.081 120.512 120.500 0.156 0.000 2.062 12 R HA -0.059 4.281 4.340 -0.000 0.000 0.226 12 R C 2.341 178.738 176.300 0.161 0.000 1.125 12 R CA 1.910 58.089 56.100 0.132 0.000 0.966 12 R CB -0.590 29.775 30.300 0.110 0.000 0.861 12 R HN 0.247 nan 8.270 nan 0.000 0.433 13 S N -0.318 115.518 115.700 0.226 0.000 2.399 13 S HA -0.195 4.275 4.470 -0.000 0.000 0.231 13 S C 1.932 176.753 174.600 0.367 0.000 1.022 13 S CA 0.984 59.363 58.200 0.299 0.000 0.983 13 S CB -0.717 62.690 63.200 0.346 0.000 0.803 13 S HN 0.479 nan 8.310 nan 0.000 0.480 14 Y N 3.063 123.494 120.300 0.218 0.000 2.145 14 Y HA 0.079 4.629 4.550 -0.000 0.000 0.286 14 Y C 2.556 178.427 175.900 -0.049 0.000 1.145 14 Y CA 1.141 59.191 58.100 -0.083 0.000 1.148 14 Y CB -1.152 37.289 38.460 -0.032 0.000 0.981 14 Y HN 0.260 nan 8.280 nan 0.000 0.507 15 G N 0.364 109.115 108.800 -0.083 0.000 2.469 15 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.220 15 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.220 15 G C 1.624 176.427 174.900 -0.161 0.000 1.136 15 G CA 1.449 46.451 45.100 -0.164 0.000 0.759 15 G HN 0.478 nan 8.290 nan 0.000 0.562 16 M N -0.597 118.978 119.600 -0.041 0.000 2.175 16 M HA 0.083 4.562 4.480 -0.000 0.000 0.264 16 M C 2.317 178.612 176.300 -0.008 0.000 1.063 16 M CA 1.083 56.384 55.300 0.001 0.000 1.119 16 M CB -0.322 32.329 32.600 0.085 0.000 1.377 16 M HN 0.303 nan 8.290 nan 0.000 0.415 17 F N 1.534 121.369 119.950 -0.191 0.000 2.146 17 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 17 F C 1.942 177.562 175.800 -0.299 0.000 1.096 17 F CA 1.283 59.150 58.000 -0.222 0.000 1.275 17 F CB -0.255 38.497 39.000 -0.414 0.000 1.008 17 F HN -0.044 nan 8.300 nan 0.000 0.480 18 I N 1.154 121.238 120.570 -0.810 0.000 2.315 18 I HA -0.234 3.935 4.170 -0.000 0.000 0.248 18 I C 2.423 178.260 176.117 -0.467 0.000 1.117 18 I CA 1.339 62.143 61.300 -0.827 0.000 1.404 18 I CB -1.410 36.150 38.000 -0.734 0.000 1.071 18 I HN 0.284 nan 8.210 nan 0.000 0.419 19 K N 1.110 121.329 120.400 -0.303 0.000 2.057 19 K HA -0.219 4.101 4.320 -0.000 0.000 0.207 19 K C 1.588 178.100 176.600 -0.148 0.000 1.049 19 K CA 1.843 58.023 56.287 -0.177 0.000 0.931 19 K CB 0.021 32.458 32.500 -0.105 0.000 0.714 19 K HN 0.181 nan 8.250 nan 0.000 0.440 20 D N 0.978 121.296 120.400 -0.137 0.000 2.144 20 D HA -0.166 4.474 4.640 -0.000 0.000 0.199 20 D C 1.880 178.115 176.300 -0.107 0.000 0.984 20 D CA 0.743 54.702 54.000 -0.068 0.000 0.834 20 D CB -0.219 40.593 40.800 0.021 0.000 0.955 20 D HN 0.177 nan 8.370 nan 0.000 0.465 21 L N 1.243 122.311 121.223 -0.258 0.000 2.017 21 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 21 L C 2.137 178.910 176.870 -0.163 0.000 1.073 21 L CA 1.643 56.334 54.840 -0.248 0.000 0.745 21 L CB -0.377 41.388 42.059 -0.489 0.000 0.894 21 L HN -0.151 nan 8.230 nan 0.000 0.432 22 R N -0.348 120.044 120.500 -0.180 0.000 2.091 22 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 22 R C 2.046 178.317 176.300 -0.048 0.000 1.136 22 R CA 1.924 57.951 56.100 -0.122 0.000 0.959 22 R CB -0.633 29.585 30.300 -0.137 0.000 0.856 22 R HN 0.581 nan 8.270 nan 0.000 0.437 23 N N 0.049 118.729 118.700 -0.033 0.000 2.459 23 N HA -0.071 4.669 4.740 -0.000 0.000 0.181 23 N C 1.384 176.922 175.510 0.048 0.000 1.046 23 N CA 0.506 53.574 53.050 0.030 0.000 0.904 23 N CB 0.094 38.594 38.487 0.020 0.000 0.964 23 N HN 0.227 nan 8.380 nan 0.000 0.444 24 A N 0.616 123.448 122.820 0.021 0.000 2.169 24 A HA 0.117 4.437 4.320 -0.000 0.000 0.212 24 A C 0.675 178.282 177.584 0.037 0.000 1.153 24 A CA 0.186 52.242 52.037 0.031 0.000 0.756 24 A CB -0.020 18.997 19.000 0.028 0.000 0.813 24 A HN 0.121 nan 8.150 nan 0.000 0.471 25 L N 2.215 123.467 121.223 0.048 0.000 2.290 25 L HA 0.299 4.639 4.340 -0.000 0.000 0.284 25 L C -2.115 174.838 176.870 0.138 0.000 1.078 25 L CA -1.990 52.886 54.840 0.060 0.000 0.815 25 L CB 0.932 43.012 42.059 0.035 0.000 1.162 25 L HN 0.125 nan 8.230 nan 0.000 0.435 26 P HA 0.268 nan 4.420 nan 0.000 0.275 26 P C -1.123 176.288 177.300 0.185 0.000 1.228 26 P CA -0.059 63.084 63.100 0.071 0.000 0.786 26 P CB 0.888 32.577 31.700 -0.019 0.000 0.927 27 F N -0.489 119.438 119.950 -0.039 0.000 2.678 27 F HA 0.567 5.094 4.527 -0.000 0.000 0.308 27 F C 0.465 176.242 175.800 -0.038 0.000 1.118 27 F CA -1.135 56.841 58.000 -0.040 0.000 0.959 27 F CB 1.311 40.290 39.000 -0.035 0.000 1.305 27 F HN 0.119 nan 8.300 nan 0.000 0.443 28 R N 0.027 120.530 120.500 0.005 0.000 2.191 28 R HA 0.316 4.655 4.340 -0.000 0.000 0.196 28 R C -0.410 175.921 176.300 0.052 0.000 0.991 28 R CA 0.349 56.396 56.100 -0.088 0.000 1.075 28 R CB 0.526 30.792 30.300 -0.057 0.000 1.040 28 R HN 0.855 nan 8.270 nan 0.000 0.526 29 E N 0.023 120.335 120.200 0.187 0.000 2.299 29 E HA 0.352 4.702 4.350 -0.000 0.000 0.260 29 E C -1.045 175.686 176.600 0.218 0.000 0.944 29 E CA -0.708 55.786 56.400 0.156 0.000 0.815 29 E CB 2.181 31.911 29.700 0.050 0.000 1.252 29 E HN -0.174 nan 8.360 nan 0.000 0.418 30 K N 0.858 121.315 120.400 0.095 0.000 2.345 30 K HA 0.468 4.788 4.320 -0.000 0.000 0.255 30 K C -1.346 175.225 176.600 -0.048 0.000 0.934 30 K CA -0.712 55.577 56.287 0.003 0.000 0.801 30 K CB 2.282 34.786 32.500 0.008 0.000 1.137 30 K HN 0.159 nan 8.250 nan 0.000 0.424 31 V N 4.213 124.089 119.914 -0.064 0.000 2.347 31 V HA 0.150 4.270 4.120 -0.000 0.000 0.280 31 V C -0.580 175.496 176.094 -0.030 0.000 1.021 31 V CA -0.553 61.674 62.300 -0.122 0.000 0.847 31 V CB 0.200 31.987 31.823 -0.061 0.000 0.990 31 V HN 0.773 nan 8.190 nan 0.000 0.444 32 Y N 3.854 124.154 120.300 -0.000 0.000 3.491 32 Y HA -0.284 4.266 4.550 -0.000 0.000 0.215 32 Y C 1.254 177.151 175.900 -0.004 0.000 1.219 32 Y CA 0.887 58.990 58.100 0.006 0.000 1.485 32 Y CB -2.075 36.398 38.460 0.022 0.000 1.450 32 Y HN 1.031 nan 8.280 nan 0.000 0.603 33 N N -1.117 117.618 118.700 0.057 0.000 2.782 33 N HA -0.223 4.517 4.740 -0.000 0.000 0.251 33 N C -0.773 174.728 175.510 -0.015 0.000 1.101 33 N CA 1.245 54.309 53.050 0.023 0.000 0.764 33 N CB -0.809 37.705 38.487 0.045 0.000 1.122 33 N HN 0.620 nan 8.380 nan 0.000 0.561 34 I N 0.362 120.916 120.570 -0.027 0.000 2.354 34 I HA 0.368 4.538 4.170 -0.000 0.000 0.292 34 I C -2.073 173.929 176.117 -0.192 0.000 0.989 34 I CA -2.226 59.021 61.300 -0.089 0.000 1.188 34 I CB 1.681 39.665 38.000 -0.028 0.000 1.342 34 I HN -0.129 nan 8.210 nan 0.000 0.457 35 P HA -0.051 nan 4.420 nan 0.000 0.260 35 P C -0.804 176.327 177.300 -0.282 0.000 1.172 35 P CA -0.059 62.646 63.100 -0.659 0.000 0.760 35 P CB 0.307 31.325 31.700 -1.137 0.000 0.773 36 L N 5.698 126.848 121.223 -0.121 0.000 2.264 36 L HA 0.286 4.626 4.340 -0.000 0.000 0.289 36 L C -0.614 176.271 176.870 0.026 0.000 1.044 36 L CA -0.255 54.560 54.840 -0.042 0.000 0.807 36 L CB 0.120 42.169 42.059 -0.017 0.000 1.192 36 L HN 0.206 nan 8.230 nan 0.000 0.425 37 L N 5.234 126.455 121.223 -0.003 0.000 2.452 37 L HA 0.208 4.548 4.340 -0.000 0.000 0.267 37 L C 0.192 177.065 176.870 0.006 0.000 1.188 37 L CA -0.411 54.445 54.840 0.027 0.000 0.821 37 L CB 0.440 42.510 42.059 0.017 0.000 1.102 37 L HN 0.568 nan 8.230 nan 0.000 0.470 38 L N 3.137 124.366 121.223 0.010 0.000 2.483 38 L HA 0.036 4.375 4.340 -0.000 0.000 0.275 38 L C -1.332 175.512 176.870 -0.044 0.000 1.220 38 L CA -1.268 53.562 54.840 -0.018 0.000 0.833 38 L CB 0.123 42.165 42.059 -0.029 0.000 1.102 38 L HN 0.472 nan 8.230 nan 0.000 0.490 39 P HA -0.065 nan 4.420 nan 0.000 0.216 39 P C -0.274 176.991 177.300 -0.060 0.000 1.153 39 P CA 0.783 63.850 63.100 -0.055 0.000 0.844 39 P CB 0.294 31.965 31.700 -0.048 0.000 0.787 40 S N -2.848 112.814 115.700 -0.064 0.000 2.565 40 S HA 0.597 5.067 4.470 -0.000 0.000 0.269 40 S C -1.220 173.323 174.600 -0.095 0.000 1.153 40 S CA -0.823 57.331 58.200 -0.078 0.000 0.835 40 S CB 1.694 64.856 63.200 -0.063 0.000 1.122 40 S HN -0.204 nan 8.310 nan 0.000 0.462 41 V N 1.357 121.191 119.914 -0.133 0.000 2.841 41 V HA 0.650 4.770 4.120 -0.000 0.000 0.310 41 V C -0.375 175.605 176.094 -0.190 0.000 1.090 41 V CA -0.669 61.537 62.300 -0.157 0.000 0.930 41 V CB 2.269 33.978 31.823 -0.190 0.000 1.014 41 V HN 1.017 nan 8.190 nan 0.000 0.425 42 S N 2.710 118.310 115.700 -0.166 0.000 2.525 42 S HA 0.777 5.247 4.470 -0.000 0.000 0.278 42 S C 0.590 175.038 174.600 -0.253 0.000 1.234 42 S CA 0.315 58.413 58.200 -0.170 0.000 1.058 42 S CB 1.269 64.408 63.200 -0.100 0.000 0.983 42 S HN 1.748 nan 8.310 nan 0.000 0.495 43 G N 2.175 110.751 108.800 -0.372 0.000 2.593 43 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.237 43 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.237 43 G C 0.852 175.258 174.900 -0.825 0.000 1.312 43 G CA -0.016 44.708 45.100 -0.628 0.000 0.896 43 G HN 1.215 nan 8.290 nan 0.000 0.574 44 A N -0.508 121.983 122.820 -0.549 0.000 2.070 44 A HA 0.281 4.601 4.320 -0.000 0.000 0.220 44 A C 2.818 180.335 177.584 -0.111 0.000 1.159 44 A CA 2.432 54.383 52.037 -0.144 0.000 0.656 44 A CB -0.936 18.128 19.000 0.107 0.000 0.800 44 A HN 2.342 nan 8.150 nan 0.000 0.453 45 G N -0.772 107.914 108.800 -0.189 0.000 2.498 45 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.219 45 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.219 45 G C 1.536 176.283 174.900 -0.255 0.000 1.119 45 G CA 0.759 45.763 45.100 -0.160 0.000 0.766 45 G HN 0.565 nan 8.290 nan 0.000 0.552 46 R N -0.896 119.309 120.500 -0.492 0.000 2.280 46 R HA 0.044 4.384 4.340 -0.000 0.000 0.207 46 R C -0.421 175.392 176.300 -0.811 0.000 1.043 46 R CA 0.282 55.951 56.100 -0.717 0.000 1.006 46 R CB -0.057 29.630 30.300 -1.021 0.000 0.885 46 R HN 0.377 nan 8.270 nan 0.000 0.467 47 Y N -0.160 120.106 120.300 -0.057 0.000 2.376 47 Y HA 0.307 4.856 4.550 -0.000 0.000 0.340 47 Y C -0.482 175.411 175.900 -0.011 0.000 0.965 47 Y CA -1.507 56.580 58.100 -0.020 0.000 1.078 47 Y CB 1.551 39.997 38.460 -0.024 0.000 1.193 47 Y HN -0.150 nan 8.280 nan 0.000 0.452 48 L N 4.155 125.466 121.223 0.146 0.000 2.309 48 L HA 0.652 4.992 4.340 -0.000 0.000 0.282 48 L C -1.624 175.306 176.870 0.099 0.000 1.036 48 L CA -0.660 54.238 54.840 0.097 0.000 0.806 48 L CB 0.816 42.918 42.059 0.072 0.000 1.220 48 L HN 0.491 nan 8.230 nan 0.000 0.429 49 L N 5.905 127.164 121.223 0.061 0.000 2.282 49 L HA 0.543 4.883 4.340 -0.000 0.000 0.288 49 L C -0.282 176.525 176.870 -0.106 0.000 1.033 49 L CA 0.020 54.854 54.840 -0.010 0.000 0.807 49 L CB 1.387 43.436 42.059 -0.017 0.000 1.209 49 L HN 0.668 nan 8.230 nan 0.000 0.423 50 M N 3.800 123.344 119.600 -0.092 0.000 2.268 50 M HA 0.408 4.888 4.480 -0.000 0.000 0.344 50 M C -0.840 175.356 176.300 -0.174 0.000 1.106 50 M CA -0.548 54.739 55.300 -0.022 0.000 1.010 50 M CB 1.419 34.120 32.600 0.169 0.000 1.649 50 M HN 0.382 nan 8.290 nan 0.000 0.443 51 H N 3.869 123.040 119.070 0.168 0.000 2.504 51 H HA 0.479 5.035 4.556 -0.000 0.000 0.322 51 H C -1.198 174.158 175.328 0.047 0.000 1.055 51 H CA -0.657 55.431 56.048 0.067 0.000 1.231 51 H CB 1.531 31.383 29.762 0.150 0.000 1.417 51 H HN 0.348 nan 8.280 nan 0.000 0.472 52 L N 4.439 125.641 121.223 -0.035 0.000 2.333 52 L HA 0.349 4.689 4.340 -0.000 0.000 0.280 52 L C -0.732 176.014 176.870 -0.207 0.000 1.004 52 L CA -0.571 54.252 54.840 -0.029 0.000 0.820 52 L CB 0.825 42.862 42.059 -0.036 0.000 1.247 52 L HN 0.389 nan 8.230 nan 0.000 0.416 53 F N 2.885 122.773 119.950 -0.103 0.000 2.469 53 F HA 0.473 4.999 4.527 -0.000 0.000 0.332 53 F C 0.714 176.409 175.800 -0.175 0.000 1.103 53 F CA -1.032 56.901 58.000 -0.111 0.000 0.979 53 F CB 1.182 40.121 39.000 -0.101 0.000 1.137 53 F HN 0.578 nan 8.300 nan 0.000 0.463 54 N N 1.180 119.871 118.700 -0.015 0.000 2.431 54 N HA 0.047 4.787 4.740 -0.000 0.000 0.289 54 N C 0.599 176.062 175.510 -0.078 0.000 1.277 54 N CA -0.224 52.742 53.050 -0.140 0.000 0.972 54 N CB -0.048 38.361 38.487 -0.131 0.000 1.143 54 N HN 0.436 nan 8.380 nan 0.000 0.578 55 Y N -0.935 119.359 120.300 -0.009 0.000 2.242 55 Y HA -0.030 4.520 4.550 -0.000 0.000 0.291 55 Y C 1.277 177.177 175.900 -0.000 0.000 1.137 55 Y CA 1.166 59.256 58.100 -0.015 0.000 1.181 55 Y CB -0.554 37.900 38.460 -0.009 0.000 0.989 55 Y HN 0.492 nan 8.280 nan 0.000 0.527 56 D N -1.316 119.176 120.400 0.152 0.000 2.363 56 D HA 0.126 4.766 4.640 -0.000 0.000 0.226 56 D C 1.816 178.170 176.300 0.091 0.000 1.020 56 D CA 1.125 55.187 54.000 0.103 0.000 0.892 56 D CB -0.250 40.600 40.800 0.082 0.000 0.900 56 D HN 0.413 nan 8.370 nan 0.000 0.531 57 G N 0.247 109.116 108.800 0.115 0.000 2.157 57 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.239 57 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.239 57 G C 0.295 175.324 174.900 0.216 0.000 0.982 57 G CA -0.207 45.002 45.100 0.182 0.000 0.650 57 G HN 0.279 nan 8.290 nan 0.000 0.527 58 K N 0.212 120.668 120.400 0.095 0.000 2.126 58 K HA 0.597 4.917 4.320 -0.000 0.000 0.257 58 K C -0.158 176.377 176.600 -0.108 0.000 1.007 58 K CA 0.079 56.371 56.287 0.008 0.000 0.928 58 K CB 1.541 34.030 32.500 -0.018 0.000 1.013 58 K HN 0.129 nan 8.250 nan 0.000 0.473 59 T N 1.069 115.484 114.554 -0.232 0.000 2.906 59 T HA 0.663 5.013 4.350 -0.000 0.000 0.295 59 T C -1.047 173.485 174.700 -0.280 0.000 1.061 59 T CA -0.891 60.935 62.100 -0.457 0.000 1.000 59 T CB 0.768 69.088 68.868 -0.913 0.000 1.103 59 T HN 0.583 nan 8.240 nan 0.000 0.486 60 I N -0.023 120.393 120.570 -0.257 0.000 2.785 60 I HA 0.750 4.920 4.170 -0.000 0.000 0.302 60 I C -0.708 175.345 176.117 -0.107 0.000 1.069 60 I CA -0.851 60.360 61.300 -0.149 0.000 1.045 60 I CB 2.602 40.527 38.000 -0.126 0.000 1.236 60 I HN 0.400 nan 8.210 nan 0.000 0.429 61 T N 3.937 118.457 114.554 -0.058 0.000 2.779 61 T HA 0.558 4.908 4.350 -0.000 0.000 0.280 61 T C -0.319 174.448 174.700 0.111 0.000 0.987 61 T CA -0.437 61.677 62.100 0.023 0.000 0.966 61 T CB 1.664 70.615 68.868 0.137 0.000 0.933 61 T HN 0.409 nan 8.240 nan 0.000 0.442 62 V N 2.625 122.624 119.914 0.141 0.000 2.483 62 V HA 0.767 4.887 4.120 -0.000 0.000 0.295 62 V C 0.231 176.485 176.094 0.268 0.000 1.035 62 V CA -1.012 61.426 62.300 0.230 0.000 0.896 62 V CB 1.527 33.438 31.823 0.148 0.000 0.986 62 V HN 1.049 nan 8.190 nan 0.000 0.447 63 A N 4.626 127.634 122.820 0.312 0.000 2.276 63 A HA 0.805 5.125 4.320 -0.000 0.000 0.316 63 A C -0.673 177.051 177.584 0.232 0.000 1.229 63 A CA -0.445 51.704 52.037 0.187 0.000 0.851 63 A CB 1.066 20.068 19.000 0.004 0.000 1.165 63 A HN 0.656 nan 8.150 nan 0.000 0.513 64 V N 2.673 122.725 119.914 0.229 0.000 2.555 64 V HA 0.272 4.392 4.120 -0.000 0.000 0.302 64 V C -0.406 175.848 176.094 0.267 0.000 1.038 64 V CA -0.762 61.677 62.300 0.232 0.000 0.887 64 V CB 1.914 33.829 31.823 0.154 0.000 0.991 64 V HN 0.957 nan 8.190 nan 0.000 0.434 65 D N 2.875 123.434 120.400 0.264 0.000 2.343 65 D HA 0.094 4.734 4.640 -0.000 0.000 0.255 65 D C 1.046 177.363 176.300 0.028 0.000 1.187 65 D CA -0.137 53.960 54.000 0.161 0.000 0.875 65 D CB 1.982 42.891 40.800 0.182 0.000 1.136 65 D HN 0.426 nan 8.370 nan 0.000 0.469 66 V N 2.099 121.985 119.914 -0.047 0.000 3.141 66 V HA -0.101 4.019 4.120 -0.000 0.000 0.265 66 V C 1.759 177.826 176.094 -0.045 0.000 1.126 66 V CA 1.825 64.101 62.300 -0.040 0.000 1.141 66 V CB -1.196 30.594 31.823 -0.054 0.000 0.743 66 V HN 0.674 nan 8.190 nan 0.000 0.492 67 T N -1.001 113.509 114.554 -0.075 0.000 3.067 67 T HA 0.041 4.391 4.350 -0.000 0.000 0.257 67 T C 1.181 175.840 174.700 -0.068 0.000 1.105 67 T CA 1.070 63.128 62.100 -0.070 0.000 1.104 67 T CB -0.422 68.391 68.868 -0.091 0.000 0.925 67 T HN 0.718 nan 8.240 nan 0.000 0.498 68 N N -0.447 118.190 118.700 -0.105 0.000 2.036 68 N HA 0.133 4.873 4.740 -0.000 0.000 0.228 68 N C 0.369 175.770 175.510 -0.182 0.000 1.368 68 N CA 0.216 53.166 53.050 -0.168 0.000 0.846 68 N CB 0.133 38.261 38.487 -0.598 0.000 1.145 68 N HN 0.242 nan 8.380 nan 0.000 0.502 69 V N -0.408 119.460 119.914 -0.077 0.000 4.112 69 V HA -0.288 3.832 4.120 -0.000 0.000 0.233 69 V C -0.692 175.470 176.094 0.112 0.000 0.458 69 V CA 1.101 63.385 62.300 -0.026 0.000 0.909 69 V CB -2.954 28.789 31.823 -0.134 0.000 0.963 69 V HN 0.301 nan 8.190 nan 0.000 1.260 70 Y N -0.325 120.016 120.300 0.068 0.000 2.304 70 Y HA 0.592 5.142 4.550 -0.000 0.000 0.328 70 Y C 0.848 176.829 175.900 0.135 0.000 1.123 70 Y CA -2.142 55.997 58.100 0.065 0.000 1.218 70 Y CB 0.681 39.184 38.460 0.071 0.000 1.207 70 Y HN 0.210 nan 8.280 nan 0.000 0.495 71 I N 4.643 125.404 120.570 0.320 0.000 2.471 71 I HA -0.043 4.127 4.170 -0.000 0.000 0.286 71 I C 0.969 177.387 176.117 0.502 0.000 1.079 71 I CA 0.081 61.598 61.300 0.362 0.000 1.398 71 I CB 0.807 39.016 38.000 0.347 0.000 1.403 71 I HN 0.635 nan 8.210 nan 0.000 0.530 72 M N 4.367 124.244 119.600 0.461 0.000 2.552 72 M HA 0.292 4.772 4.480 -0.000 0.000 0.264 72 M C 0.818 177.389 176.300 0.452 0.000 1.159 72 M CA 0.386 55.996 55.300 0.517 0.000 1.176 72 M CB -0.076 32.761 32.600 0.396 0.000 1.327 72 M HN 0.729 nan 8.290 nan 0.000 0.481 73 G N -0.316 108.606 108.800 0.203 0.000 2.430 73 G HA2 0.495 4.455 3.960 -0.000 0.000 0.300 73 G HA3 0.495 4.455 3.960 -0.000 0.000 0.300 73 G C -2.252 172.669 174.900 0.035 0.000 1.330 73 G CA -0.679 44.289 45.100 -0.221 0.000 0.813 73 G HN 0.270 nan 8.290 nan 0.000 0.487 74 Y N -1.878 118.250 120.300 -0.288 0.000 2.597 74 Y HA 0.838 5.388 4.550 -0.000 0.000 0.340 74 Y C -1.514 173.969 175.900 -0.695 0.000 1.097 74 Y CA -1.760 56.157 58.100 -0.304 0.000 1.037 74 Y CB 1.836 40.178 38.460 -0.197 0.000 1.305 74 Y HN 0.751 nan 8.280 nan 0.000 0.463 75 L N 2.607 123.334 121.223 -0.828 0.000 2.333 75 L HA 0.961 5.301 4.340 -0.000 0.000 0.280 75 L C -1.036 175.684 176.870 -0.250 0.000 1.004 75 L CA -0.764 53.596 54.840 -0.799 0.000 0.820 75 L CB 1.437 42.803 42.059 -1.155 0.000 1.247 75 L HN 0.972 nan 8.230 nan 0.000 0.416 76 A N 3.849 126.617 122.820 -0.086 0.000 2.375 76 A HA 0.657 4.977 4.320 -0.000 0.000 0.291 76 A C 0.066 177.629 177.584 -0.035 0.000 1.160 76 A CA -0.263 51.770 52.037 -0.007 0.000 0.747 76 A CB 0.368 19.429 19.000 0.102 0.000 1.170 76 A HN 0.932 nan 8.150 nan 0.000 0.458 77 D N 1.165 121.522 120.400 -0.071 0.000 4.372 77 D HA -0.255 4.385 4.640 -0.000 0.000 0.169 77 D C 1.119 177.375 176.300 -0.074 0.000 0.680 77 D CA 3.025 56.988 54.000 -0.063 0.000 1.152 77 D CB -0.930 39.840 40.800 -0.050 0.000 0.585 77 D HN 1.004 nan 8.370 nan 0.000 0.493 78 T N -1.856 112.652 114.554 -0.077 0.000 3.132 78 T HA 0.355 4.705 4.350 -0.000 0.000 0.274 78 T C 0.258 174.871 174.700 -0.146 0.000 1.011 78 T CA -0.000 62.045 62.100 -0.090 0.000 0.899 78 T CB 0.582 69.412 68.868 -0.064 0.000 1.089 78 T HN 0.226 nan 8.240 nan 0.000 0.543 79 T N 2.997 117.433 114.554 -0.196 0.000 2.797 79 T HA 0.629 4.979 4.350 -0.000 0.000 0.279 79 T C -0.038 174.350 174.700 -0.520 0.000 0.991 79 T CA -0.695 61.177 62.100 -0.379 0.000 0.979 79 T CB 1.682 70.286 68.868 -0.440 0.000 0.943 79 T HN 0.435 nan 8.240 nan 0.000 0.444 80 S N 2.091 117.445 115.700 -0.576 0.000 2.608 80 S HA 0.743 5.213 4.470 -0.000 0.000 0.291 80 S C -1.379 172.671 174.600 -0.917 0.000 1.146 80 S CA -0.801 57.021 58.200 -0.631 0.000 1.043 80 S CB 0.609 63.688 63.200 -0.202 0.000 1.037 80 S HN 0.599 nan 8.310 nan 0.000 0.520 81 Y N 0.252 120.008 120.300 -0.908 0.000 2.406 81 Y HA 0.666 5.216 4.550 -0.000 0.000 0.340 81 Y C -0.893 174.451 175.900 -0.926 0.000 0.975 81 Y CA -1.019 56.580 58.100 -0.834 0.000 1.056 81 Y CB 1.441 39.214 38.460 -1.146 0.000 1.210 81 Y HN 0.687 nan 8.280 nan 0.000 0.448 82 F N 1.817 121.627 119.950 -0.233 0.000 2.577 82 F HA 0.562 5.088 4.527 -0.000 0.000 0.318 82 F C -0.500 175.221 175.800 -0.132 0.000 1.065 82 F CA -1.234 56.675 58.000 -0.152 0.000 0.929 82 F CB 1.195 40.166 39.000 -0.049 0.000 1.237 82 F HN 0.249 nan 8.300 nan 0.000 0.468 83 F N 0.939 121.046 119.950 0.262 0.000 2.496 83 F HA 0.075 4.601 4.527 -0.000 0.000 0.344 83 F C 1.027 176.906 175.800 0.133 0.000 1.155 83 F CA -0.212 57.899 58.000 0.186 0.000 1.302 83 F CB 0.256 39.378 39.000 0.204 0.000 1.159 83 F HN 0.331 nan 8.300 nan 0.000 0.595 84 N N 2.861 121.747 118.700 0.311 0.000 2.807 84 N HA 0.110 4.850 4.740 -0.000 0.000 0.259 84 N C -1.225 174.387 175.510 0.170 0.000 1.149 84 N CA -0.082 53.071 53.050 0.173 0.000 1.042 84 N CB -0.572 37.979 38.487 0.106 0.000 1.367 84 N HN 0.667 nan 8.380 nan 0.000 0.516 85 E N 1.151 121.453 120.200 0.170 0.000 2.390 85 E HA 0.301 4.651 4.350 -0.000 0.000 0.280 85 E C -2.596 174.071 176.600 0.112 0.000 0.992 85 E CA -1.688 54.788 56.400 0.126 0.000 0.790 85 E CB 0.943 30.715 29.700 0.121 0.000 1.248 85 E HN -0.046 nan 8.360 nan 0.000 0.447 86 P HA -0.236 nan 4.420 nan 0.000 0.215 86 P C 1.300 178.653 177.300 0.088 0.000 1.157 86 P CA 2.669 65.810 63.100 0.069 0.000 0.874 86 P CB 0.055 31.791 31.700 0.061 0.000 0.790 87 A N -0.417 122.478 122.820 0.126 0.000 1.972 87 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 87 A C 2.267 179.962 177.584 0.185 0.000 1.169 87 A CA 2.014 54.153 52.037 0.169 0.000 0.635 87 A CB -1.472 17.651 19.000 0.206 0.000 0.810 87 A HN 0.221 nan 8.150 nan 0.000 0.446 88 A N -0.613 122.322 122.820 0.193 0.000 1.970 88 A HA 0.015 4.334 4.320 -0.000 0.000 0.216 88 A C 1.931 179.493 177.584 -0.038 0.000 1.170 88 A CA 1.771 53.943 52.037 0.224 0.000 0.645 88 A CB -0.311 18.930 19.000 0.400 0.000 0.816 88 A HN 0.470 nan 8.150 nan 0.000 0.447 89 E N 0.005 120.179 120.200 -0.043 0.000 2.106 89 E HA -0.146 4.203 4.350 -0.000 0.000 0.192 89 E C 1.757 178.255 176.600 -0.171 0.000 0.984 89 E CA 1.188 57.489 56.400 -0.165 0.000 0.806 89 E CB -0.393 29.263 29.700 -0.073 0.000 0.750 89 E HN 0.434 nan 8.360 nan 0.000 0.458 90 L N 0.196 121.396 121.223 -0.038 0.000 2.056 90 L HA 0.040 4.380 4.340 -0.000 0.000 0.207 90 L C 2.196 179.090 176.870 0.040 0.000 1.078 90 L CA 2.154 57.017 54.840 0.038 0.000 0.749 90 L CB -0.980 41.178 42.059 0.165 0.000 0.901 90 L HN 0.147 nan 8.230 nan 0.000 0.433 91 A N -0.501 122.303 122.820 -0.027 0.000 1.948 91 A HA -0.263 4.057 4.320 -0.000 0.000 0.220 91 A C 2.452 179.779 177.584 -0.429 0.000 1.177 91 A CA 2.150 53.972 52.037 -0.358 0.000 0.636 91 A CB -1.268 17.486 19.000 -0.409 0.000 0.815 91 A HN 0.708 nan 8.150 nan 0.000 0.449 92 S N -0.550 114.737 115.700 -0.689 0.000 2.465 92 S HA -0.234 4.236 4.470 -0.000 0.000 0.241 92 S C 1.725 176.062 174.600 -0.440 0.000 1.000 92 S CA 1.375 59.066 58.200 -0.848 0.000 0.964 92 S CB -0.516 61.980 63.200 -1.172 0.000 0.763 92 S HN 0.713 nan 8.310 nan 0.000 0.512 93 Q N -0.698 118.844 119.800 -0.430 0.000 2.297 93 Q HA 0.004 4.344 4.340 -0.000 0.000 0.204 93 Q C 0.944 176.558 176.000 -0.643 0.000 0.962 93 Q CA 1.202 56.675 55.803 -0.551 0.000 0.879 93 Q CB -0.124 28.160 28.738 -0.756 0.000 0.947 93 Q HN 0.822 nan 8.270 nan 0.000 0.462 94 Y N -1.397 118.823 120.300 -0.133 0.000 2.535 94 Y HA 0.126 4.676 4.550 -0.000 0.000 0.264 94 Y C 0.711 176.537 175.900 -0.123 0.000 1.087 94 Y CA -0.476 57.582 58.100 -0.070 0.000 1.285 94 Y CB 0.853 39.348 38.460 0.059 0.000 1.200 94 Y HN -0.132 nan 8.280 nan 0.000 0.514 95 V N -4.513 115.324 119.914 -0.129 0.000 2.864 95 V HA 0.503 4.623 4.120 -0.000 0.000 0.314 95 V C -0.419 175.557 176.094 -0.197 0.000 1.073 95 V CA -1.644 60.468 62.300 -0.314 0.000 0.956 95 V CB 1.506 32.877 31.823 -0.754 0.000 1.023 95 V HN 0.227 nan 8.190 nan 0.000 0.435 96 F N 0.863 120.871 119.950 0.097 0.000 3.074 96 F HA -0.128 4.399 4.527 -0.000 0.000 0.287 96 F C 1.294 177.121 175.800 0.046 0.000 0.932 96 F CA 0.701 58.743 58.000 0.069 0.000 0.995 96 F CB -1.792 37.248 39.000 0.068 0.000 0.966 96 F HN 0.693 nan 8.300 nan 0.000 0.721 97 R N 0.698 121.282 120.500 0.139 0.000 2.235 97 R HA -0.074 4.266 4.340 -0.000 0.000 0.213 97 R C 1.333 177.668 176.300 0.058 0.000 1.059 97 R CA 1.493 57.630 56.100 0.062 0.000 0.997 97 R CB -0.500 29.811 30.300 0.018 0.000 0.884 97 R HN 0.661 nan 8.270 nan 0.000 0.462 98 D N -0.486 119.963 120.400 0.082 0.000 2.328 98 D HA 0.134 4.774 4.640 -0.000 0.000 0.221 98 D C 0.111 176.431 176.300 0.033 0.000 1.072 98 D CA -0.108 53.922 54.000 0.051 0.000 0.850 98 D CB 0.201 41.035 40.800 0.056 0.000 0.922 98 D HN -0.012 nan 8.370 nan 0.000 0.516 99 A N 0.830 123.675 122.820 0.042 0.000 2.477 99 A HA 0.167 4.487 4.320 -0.000 0.000 0.246 99 A C 1.330 178.890 177.584 -0.040 0.000 1.078 99 A CA -0.393 51.634 52.037 -0.016 0.000 0.770 99 A CB 0.442 19.426 19.000 -0.026 0.000 1.011 99 A HN 0.180 nan 8.150 nan 0.000 0.494 100 R N 0.460 120.922 120.500 -0.063 0.000 2.092 100 R HA -0.049 4.291 4.340 -0.000 0.000 0.231 100 R C 0.642 176.890 176.300 -0.087 0.000 1.119 100 R CA 1.641 57.703 56.100 -0.064 0.000 0.970 100 R CB -0.045 30.218 30.300 -0.063 0.000 0.864 100 R HN 0.883 nan 8.270 nan 0.000 0.440 101 R N 0.073 120.494 120.500 -0.131 0.000 2.774 101 R HA 0.378 4.717 4.340 -0.000 0.000 0.272 101 R C -1.431 174.737 176.300 -0.219 0.000 1.000 101 R CA -0.961 55.044 56.100 -0.159 0.000 0.906 101 R CB 1.477 31.672 30.300 -0.176 0.000 1.227 101 R HN -0.220 nan 8.270 nan 0.000 0.468 102 K N 2.915 123.197 120.400 -0.196 0.000 2.450 102 K HA 0.326 4.646 4.320 -0.000 0.000 0.257 102 K C -1.029 175.426 176.600 -0.242 0.000 0.953 102 K CA -0.753 55.422 56.287 -0.186 0.000 0.844 102 K CB 1.201 33.670 32.500 -0.051 0.000 1.103 102 K HN 0.498 nan 8.250 nan 0.000 0.429 103 I N 3.499 123.828 120.570 -0.402 0.000 2.359 103 I HA 0.206 4.376 4.170 -0.000 0.000 0.294 103 I C 0.133 176.130 176.117 -0.201 0.000 0.987 103 I CA -0.538 60.536 61.300 -0.377 0.000 1.225 103 I CB 1.540 39.159 38.000 -0.634 0.000 1.366 103 I HN 0.594 nan 8.210 nan 0.000 0.466 104 T N 7.062 121.546 114.554 -0.118 0.000 2.767 104 T HA 0.502 4.852 4.350 -0.000 0.000 0.288 104 T C 0.486 175.141 174.700 -0.074 0.000 0.963 104 T CA -0.494 61.581 62.100 -0.041 0.000 1.019 104 T CB 0.730 69.589 68.868 -0.016 0.000 0.923 104 T HN 0.244 nan 8.240 nan 0.000 0.468 105 L N 5.755 126.923 121.223 -0.093 0.000 2.461 105 L HA 0.209 4.549 4.340 -0.000 0.000 0.272 105 L C -0.997 175.688 176.870 -0.309 0.000 1.197 105 L CA -1.625 53.072 54.840 -0.237 0.000 0.836 105 L CB 0.386 42.217 42.059 -0.380 0.000 1.105 105 L HN 0.453 nan 8.230 nan 0.000 0.477 106 P HA -0.014 nan 4.420 nan 0.000 0.263 106 P C -1.282 175.953 177.300 -0.108 0.000 1.386 106 P CA 0.567 63.562 63.100 -0.175 0.000 0.797 106 P CB -0.287 31.392 31.700 -0.036 0.000 1.381 107 Y N -3.113 117.309 120.300 0.203 0.000 2.609 107 Y HA 0.550 5.100 4.550 -0.000 0.000 0.336 107 Y C 0.382 176.433 175.900 0.252 0.000 1.129 107 Y CA -1.934 56.280 58.100 0.190 0.000 1.040 107 Y CB -0.001 38.567 38.460 0.179 0.000 1.310 107 Y HN -0.197 nan 8.280 nan 0.000 0.460 108 S N -0.386 115.516 115.700 0.336 0.000 2.640 108 S HA 0.550 5.020 4.470 -0.000 0.000 0.262 108 S C 0.866 175.421 174.600 -0.076 0.000 1.232 108 S CA -0.112 58.187 58.200 0.166 0.000 0.988 108 S CB 0.782 64.008 63.200 0.043 0.000 1.034 108 S HN 1.406 nan 8.310 nan 0.000 0.569 109 G N 0.055 108.456 108.800 -0.665 0.000 3.434 109 G HA2 0.211 4.171 3.960 -0.000 0.000 0.258 109 G HA3 0.211 4.171 3.960 -0.000 0.000 0.258 109 G C 0.052 174.522 174.900 -0.717 0.000 1.128 109 G CA -0.587 43.714 45.100 -1.332 0.000 0.792 109 G HN 0.878 nan 8.290 nan 0.000 0.539 110 N N -1.587 116.854 118.700 -0.432 0.000 2.493 110 N HA 0.248 4.987 4.740 -0.000 0.000 0.275 110 N C 0.706 176.083 175.510 -0.222 0.000 1.186 110 N CA -0.799 52.021 53.050 -0.384 0.000 0.978 110 N CB 0.931 39.280 38.487 -0.230 0.000 1.184 110 N HN -0.062 nan 8.380 nan 0.000 0.487 111 Y N -0.579 119.640 120.300 -0.136 0.000 2.151 111 Y HA -0.185 4.364 4.550 -0.000 0.000 0.284 111 Y C 2.270 178.126 175.900 -0.075 0.000 1.166 111 Y CA 1.601 59.645 58.100 -0.093 0.000 1.163 111 Y CB -0.577 37.845 38.460 -0.062 0.000 0.974 111 Y HN 0.738 nan 8.280 nan 0.000 0.511 112 E N -0.082 120.183 120.200 0.108 0.000 2.051 112 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 112 E C 2.308 178.922 176.600 0.024 0.000 0.991 112 E CA 1.180 57.612 56.400 0.052 0.000 0.799 112 E CB 0.010 29.734 29.700 0.040 0.000 0.748 112 E HN 0.066 nan 8.360 nan 0.000 0.449 113 R N -0.168 120.337 120.500 0.009 0.000 2.066 113 R HA -0.019 4.321 4.340 -0.000 0.000 0.232 113 R C 2.533 178.802 176.300 -0.053 0.000 1.131 113 R CA 0.917 57.023 56.100 0.010 0.000 0.955 113 R CB -0.835 29.489 30.300 0.039 0.000 0.851 113 R HN 0.313 nan 8.270 nan 0.000 0.432 114 L N 0.837 122.000 121.223 -0.100 0.000 2.083 114 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 114 L C 2.482 179.274 176.870 -0.130 0.000 1.083 114 L CA 1.376 56.093 54.840 -0.205 0.000 0.752 114 L CB -0.332 41.660 42.059 -0.112 0.000 0.899 114 L HN 0.235 nan 8.230 nan 0.000 0.433 115 Q N -0.298 119.477 119.800 -0.042 0.000 2.172 115 Q HA -0.125 4.215 4.340 -0.000 0.000 0.200 115 Q C 2.302 178.280 176.000 -0.037 0.000 0.964 115 Q CA 1.113 56.896 55.803 -0.034 0.000 0.855 115 Q CB 0.037 28.765 28.738 -0.016 0.000 0.918 115 Q HN 0.531 nan 8.270 nan 0.000 0.444 116 I N 0.667 121.220 120.570 -0.027 0.000 2.142 116 I HA -0.289 3.880 4.170 -0.000 0.000 0.240 116 I C 2.445 178.553 176.117 -0.015 0.000 1.078 116 I CA 1.095 62.390 61.300 -0.009 0.000 1.343 116 I CB -0.439 37.569 38.000 0.013 0.000 1.046 116 I HN 0.161 nan 8.210 nan 0.000 0.405 117 A N 0.682 123.476 122.820 -0.044 0.000 1.908 117 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 117 A C 2.480 180.034 177.584 -0.051 0.000 1.181 117 A CA 1.964 53.980 52.037 -0.035 0.000 0.627 117 A CB -0.845 18.061 19.000 -0.157 0.000 0.818 117 A HN 0.461 nan 8.150 nan 0.000 0.445 118 A N -2.085 120.680 122.820 -0.092 0.000 2.014 118 A HA 0.337 4.657 4.320 -0.000 0.000 0.218 118 A C 2.128 179.691 177.584 -0.035 0.000 1.163 118 A CA 1.562 53.561 52.037 -0.064 0.000 0.652 118 A CB -0.943 18.015 19.000 -0.070 0.000 0.808 118 A HN 1.958 nan 8.150 nan 0.000 0.449 119 G N -1.637 107.146 108.800 -0.028 0.000 2.179 119 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.260 119 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.260 119 G C 0.117 175.005 174.900 -0.020 0.000 0.977 119 G CA 0.657 45.747 45.100 -0.017 0.000 0.641 119 G HN 0.614 nan 8.290 nan 0.000 0.533 120 K N 0.741 121.125 120.400 -0.027 0.000 2.468 120 K HA 0.467 4.787 4.320 -0.000 0.000 0.252 120 K C -2.730 173.850 176.600 -0.033 0.000 0.932 120 K CA -1.927 54.343 56.287 -0.027 0.000 0.794 120 K CB 3.311 35.794 32.500 -0.028 0.000 1.241 120 K HN 0.025 nan 8.250 nan 0.000 0.428 121 P HA 0.039 nan 4.420 nan 0.000 0.272 121 P C -0.167 177.096 177.300 -0.061 0.000 1.223 121 P CA -0.238 62.834 63.100 -0.048 0.000 0.784 121 P CB 0.677 32.351 31.700 -0.044 0.000 0.923 122 R N 1.137 121.583 120.500 -0.090 0.000 2.339 122 R HA -0.043 4.297 4.340 -0.000 0.000 0.199 122 R C 0.552 176.800 176.300 -0.087 0.000 1.018 122 R CA 0.862 56.905 56.100 -0.095 0.000 1.036 122 R CB -0.547 29.665 30.300 -0.147 0.000 0.899 122 R HN 0.289 nan 8.270 nan 0.000 0.473 123 E N 1.226 121.379 120.200 -0.078 0.000 2.268 123 E HA -0.070 4.280 4.350 -0.000 0.000 0.195 123 E C 0.928 177.501 176.600 -0.045 0.000 0.995 123 E CA 0.866 57.230 56.400 -0.060 0.000 0.836 123 E CB 0.175 29.845 29.700 -0.051 0.000 0.763 123 E HN 0.207 nan 8.360 nan 0.000 0.491 124 K N 0.076 120.451 120.400 -0.042 0.000 2.372 124 K HA 0.249 4.569 4.320 -0.000 0.000 0.200 124 K C -0.035 176.546 176.600 -0.032 0.000 1.022 124 K CA 0.028 56.295 56.287 -0.033 0.000 1.125 124 K CB 0.716 33.199 32.500 -0.028 0.000 0.855 124 K HN 0.173 nan 8.250 nan 0.000 0.524 125 I N 3.181 123.729 120.570 -0.037 0.000 2.330 125 I HA 0.198 4.368 4.170 -0.000 0.000 0.289 125 I C -2.448 173.650 176.117 -0.032 0.000 1.001 125 I CA -2.480 58.800 61.300 -0.033 0.000 1.193 125 I CB 1.550 39.530 38.000 -0.033 0.000 1.345 125 I HN -0.290 nan 8.210 nan 0.000 0.461 126 P HA 0.138 nan 4.420 nan 0.000 0.264 126 P C -0.708 176.574 177.300 -0.030 0.000 1.193 126 P CA 0.198 63.282 63.100 -0.027 0.000 0.763 126 P CB 0.374 32.062 31.700 -0.020 0.000 0.810 127 I N -0.025 120.523 120.570 -0.037 0.000 2.957 127 I HA 0.983 5.152 4.170 -0.000 0.000 0.310 127 I C 0.278 176.359 176.117 -0.060 0.000 1.063 127 I CA -0.863 60.412 61.300 -0.042 0.000 1.033 127 I CB 2.418 40.395 38.000 -0.038 0.000 1.230 127 I HN 0.540 nan 8.210 nan 0.000 0.447 128 G N 2.221 110.974 108.800 -0.078 0.000 2.356 128 G HA2 0.123 4.083 3.960 -0.000 0.000 0.288 128 G HA3 0.123 4.083 3.960 -0.000 0.000 0.288 128 G C -0.344 174.482 174.900 -0.123 0.000 1.302 128 G CA -0.717 44.312 45.100 -0.118 0.000 0.887 128 G HN 0.657 nan 8.290 nan 0.000 0.521 129 L N 0.345 121.481 121.223 -0.146 0.000 2.240 129 L HA 0.080 4.420 4.340 -0.000 0.000 0.211 129 L C -0.467 176.381 176.870 -0.038 0.000 1.106 129 L CA 0.936 55.719 54.840 -0.095 0.000 0.793 129 L CB -0.803 41.202 42.059 -0.091 0.000 0.927 129 L HN 0.321 nan 8.230 nan 0.000 0.446 130 P HA -0.129 nan 4.420 nan 0.000 0.217 130 P C 1.528 178.817 177.300 -0.019 0.000 1.150 130 P CA 1.534 64.675 63.100 0.069 0.000 0.832 130 P CB 0.089 31.861 31.700 0.120 0.000 0.787 131 A N -0.683 122.119 122.820 -0.030 0.000 1.930 131 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 131 A C 2.082 179.631 177.584 -0.059 0.000 1.175 131 A CA 1.209 53.223 52.037 -0.039 0.000 0.627 131 A CB -1.591 17.388 19.000 -0.035 0.000 0.815 131 A HN 0.142 nan 8.150 nan 0.000 0.443 132 L N 0.440 121.623 121.223 -0.066 0.000 2.093 132 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 132 L C 1.874 178.669 176.870 -0.124 0.000 1.085 132 L CA 2.682 57.483 54.840 -0.064 0.000 0.755 132 L CB -0.746 41.304 42.059 -0.015 0.000 0.904 132 L HN 0.511 nan 8.230 nan 0.000 0.435 133 D N -1.546 118.725 120.400 -0.215 0.000 2.104 133 D HA -0.250 4.390 4.640 -0.000 0.000 0.194 133 D C 2.307 178.495 176.300 -0.187 0.000 0.994 133 D CA 1.576 55.376 54.000 -0.333 0.000 0.830 133 D CB -0.092 40.313 40.800 -0.658 0.000 0.959 133 D HN 0.382 nan 8.370 nan 0.000 0.452 134 S N -1.132 114.497 115.700 -0.119 0.000 2.368 134 S HA -0.122 4.348 4.470 -0.000 0.000 0.225 134 S C 2.085 176.641 174.600 -0.074 0.000 1.030 134 S CA 1.416 59.575 58.200 -0.069 0.000 0.999 134 S CB -0.610 62.564 63.200 -0.043 0.000 0.844 134 S HN 0.402 nan 8.310 nan 0.000 0.459 135 A N 1.435 124.205 122.820 -0.084 0.000 1.908 135 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 135 A C 2.096 179.605 177.584 -0.126 0.000 1.181 135 A CA 1.673 53.653 52.037 -0.095 0.000 0.627 135 A CB -0.837 18.112 19.000 -0.085 0.000 0.818 135 A HN 0.631 nan 8.150 nan 0.000 0.445 136 I N -0.172 120.321 120.570 -0.129 0.000 2.179 136 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 136 I C 2.700 178.749 176.117 -0.112 0.000 1.088 136 I CA 1.532 62.745 61.300 -0.144 0.000 1.357 136 I CB -0.376 37.541 38.000 -0.139 0.000 1.051 136 I HN 0.229 nan 8.210 nan 0.000 0.409 137 S N 0.141 115.799 115.700 -0.069 0.000 2.370 137 S HA -0.191 4.279 4.470 -0.000 0.000 0.226 137 S C 2.060 176.705 174.600 0.075 0.000 1.033 137 S CA 1.999 60.203 58.200 0.008 0.000 1.011 137 S CB -0.495 62.713 63.200 0.013 0.000 0.852 137 S HN 0.469 nan 8.310 nan 0.000 0.457 138 T N 2.777 117.335 114.554 0.006 0.000 2.746 138 T HA 0.036 4.386 4.350 -0.000 0.000 0.267 138 T C 1.662 176.349 174.700 -0.021 0.000 1.039 138 T CA 0.952 63.057 62.100 0.009 0.000 1.142 138 T CB -0.399 68.441 68.868 -0.048 0.000 0.866 138 T HN 0.282 nan 8.240 nan 0.000 0.444 139 L N 0.454 121.600 121.223 -0.128 0.000 2.275 139 L HA 0.074 4.413 4.340 -0.000 0.000 0.215 139 L C 2.153 178.929 176.870 -0.158 0.000 1.119 139 L CA 0.615 55.319 54.840 -0.226 0.000 0.790 139 L CB -0.516 41.253 42.059 -0.484 0.000 0.919 139 L HN 0.260 nan 8.230 nan 0.000 0.443 140 L N -1.101 120.033 121.223 -0.149 0.000 2.376 140 L HA -0.110 4.229 4.340 -0.000 0.000 0.219 140 L C 0.069 176.693 176.870 -0.410 0.000 1.133 140 L CA 0.564 55.244 54.840 -0.267 0.000 0.816 140 L CB -0.332 41.512 42.059 -0.358 0.000 0.933 140 L HN 0.326 nan 8.230 nan 0.000 0.449 141 H N -2.224 116.838 119.070 -0.013 0.000 2.792 141 H HA 0.190 4.746 4.556 -0.000 0.000 0.298 141 H C -0.778 174.568 175.328 0.030 0.000 1.042 141 H CA -0.876 55.186 56.048 0.024 0.000 1.300 141 H CB 0.456 30.216 29.762 -0.004 0.000 1.431 141 H HN -0.086 nan 8.280 nan 0.000 0.496 142 Y N 3.368 123.697 120.300 0.047 0.000 2.805 142 Y HA 0.081 4.631 4.550 -0.000 0.000 0.331 142 Y C -0.191 175.741 175.900 0.055 0.000 1.241 142 Y CA 0.505 58.620 58.100 0.025 0.000 1.546 142 Y CB 0.286 38.848 38.460 0.169 0.000 1.248 142 Y HN 0.653 nan 8.280 nan 0.000 0.559 143 D N 3.863 123.866 120.400 -0.662 0.000 2.591 143 D HA 0.066 4.706 4.640 -0.000 0.000 0.222 143 D C 0.272 176.226 176.300 -0.576 0.000 1.360 143 D CA 0.279 53.918 54.000 -0.602 0.000 0.967 143 D CB 1.258 41.920 40.800 -0.230 0.000 1.456 143 D HN 0.580 nan 8.370 nan 0.000 0.588 144 S N 1.776 117.117 115.700 -0.598 0.000 2.406 144 S HA -0.123 4.347 4.470 -0.000 0.000 0.228 144 S C 1.587 176.256 174.600 0.115 0.000 1.020 144 S CA 1.408 59.547 58.200 -0.101 0.000 0.965 144 S CB -0.160 63.083 63.200 0.072 0.000 0.798 144 S HN 0.441 nan 8.310 nan 0.000 0.488 145 T N 2.706 117.272 114.554 0.021 0.000 2.737 145 T HA 0.132 4.482 4.350 -0.000 0.000 0.265 145 T C 2.237 176.932 174.700 -0.008 0.000 1.038 145 T CA 1.364 63.481 62.100 0.029 0.000 1.144 145 T CB -0.794 68.075 68.868 0.001 0.000 0.866 145 T HN 0.622 nan 8.240 nan 0.000 0.434 146 A N 1.394 124.189 122.820 -0.041 0.000 1.930 146 A HA 0.235 4.555 4.320 -0.000 0.000 0.217 146 A C 2.617 180.177 177.584 -0.039 0.000 1.175 146 A CA 1.652 53.661 52.037 -0.047 0.000 0.627 146 A CB -0.997 17.965 19.000 -0.065 0.000 0.815 146 A HN 0.495 nan 8.150 nan 0.000 0.443 147 A N -0.106 122.703 122.820 -0.018 0.000 1.972 147 A HA 0.182 4.502 4.320 -0.000 0.000 0.219 147 A C 2.449 180.066 177.584 0.054 0.000 1.169 147 A CA 1.891 53.940 52.037 0.019 0.000 0.635 147 A CB -0.863 18.201 19.000 0.107 0.000 0.810 147 A HN 0.994 nan 8.150 nan 0.000 0.446 148 A N -0.427 122.407 122.820 0.023 0.000 1.902 148 A HA 0.138 4.458 4.320 -0.000 0.000 0.217 148 A C 2.382 179.920 177.584 -0.077 0.000 1.181 148 A CA 1.858 53.804 52.037 -0.151 0.000 0.623 148 A CB -1.294 17.476 19.000 -0.383 0.000 0.818 148 A HN 0.683 nan 8.150 nan 0.000 0.443 149 G N -0.554 108.213 108.800 -0.055 0.000 2.402 149 G HA2 0.034 3.994 3.960 -0.000 0.000 0.216 149 G HA3 0.034 3.994 3.960 -0.000 0.000 0.216 149 G C 1.730 176.611 174.900 -0.031 0.000 1.162 149 G CA 1.341 46.417 45.100 -0.040 0.000 0.777 149 G HN 0.778 nan 8.290 nan 0.000 0.539 150 A N 0.394 123.188 122.820 -0.043 0.000 1.930 150 A HA 0.162 4.482 4.320 -0.000 0.000 0.217 150 A C 2.393 179.947 177.584 -0.050 0.000 1.175 150 A CA 1.063 53.063 52.037 -0.061 0.000 0.627 150 A CB -0.329 18.611 19.000 -0.100 0.000 0.815 150 A HN 0.351 nan 8.150 nan 0.000 0.443 151 L N -0.763 120.447 121.223 -0.022 0.000 2.217 151 L HA -0.083 4.257 4.340 -0.000 0.000 0.211 151 L C 2.379 179.296 176.870 0.079 0.000 1.107 151 L CA 0.548 55.413 54.840 0.041 0.000 0.783 151 L CB -0.354 41.804 42.059 0.165 0.000 0.919 151 L HN 0.360 nan 8.230 nan 0.000 0.442 152 L N -1.225 120.037 121.223 0.064 0.000 2.093 152 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 152 L C 2.413 179.334 176.870 0.084 0.000 1.085 152 L CA 0.712 55.615 54.840 0.105 0.000 0.755 152 L CB -0.362 41.735 42.059 0.063 0.000 0.904 152 L HN 0.058 nan 8.230 nan 0.000 0.435 153 V N -0.349 119.586 119.914 0.035 0.000 2.323 153 V HA -0.258 3.862 4.120 -0.000 0.000 0.244 153 V C 2.314 178.432 176.094 0.040 0.000 1.041 153 V CA 1.433 63.746 62.300 0.021 0.000 1.025 153 V CB -0.311 31.506 31.823 -0.010 0.000 0.656 153 V HN 0.305 nan 8.190 nan 0.000 0.451 154 L N 0.012 121.254 121.223 0.032 0.000 2.042 154 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 154 L C 2.164 179.090 176.870 0.093 0.000 1.076 154 L CA 1.979 56.847 54.840 0.047 0.000 0.749 154 L CB -0.470 41.589 42.059 -0.000 0.000 0.893 154 L HN 0.217 nan 8.230 nan 0.000 0.432 155 I N -0.971 119.662 120.570 0.105 0.000 2.226 155 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 155 I C 2.493 178.687 176.117 0.128 0.000 1.100 155 I CA 1.422 62.790 61.300 0.114 0.000 1.374 155 I CB -0.292 37.766 38.000 0.097 0.000 1.057 155 I HN 0.414 nan 8.210 nan 0.000 0.413 156 Q N -0.136 119.750 119.800 0.142 0.000 2.167 156 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 156 Q C 2.064 178.127 176.000 0.106 0.000 0.970 156 Q CA 2.007 57.884 55.803 0.123 0.000 0.855 156 Q CB -0.158 28.631 28.738 0.086 0.000 0.911 156 Q HN 0.608 nan 8.270 nan 0.000 0.438 157 T N -3.026 111.595 114.554 0.111 0.000 3.100 157 T HA 0.018 4.367 4.350 -0.000 0.000 0.253 157 T C 1.588 176.439 174.700 0.251 0.000 1.118 157 T CA 0.963 63.156 62.100 0.155 0.000 1.058 157 T CB 0.106 69.036 68.868 0.104 0.000 0.953 157 T HN 0.357 nan 8.240 nan 0.000 0.515 158 T N -0.841 113.823 114.554 0.183 0.000 3.447 158 T HA 0.565 4.915 4.350 -0.000 0.000 0.218 158 T C 2.296 177.007 174.700 0.018 0.000 0.972 158 T CA 0.477 62.674 62.100 0.162 0.000 1.264 158 T CB -0.740 68.276 68.868 0.248 0.000 1.284 158 T HN 0.192 nan 8.240 nan 0.000 0.361 159 A N 2.032 124.867 122.820 0.024 0.000 1.892 159 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 159 A C 2.348 179.878 177.584 -0.090 0.000 1.188 159 A CA 1.928 53.937 52.037 -0.047 0.000 0.631 159 A CB -0.884 18.110 19.000 -0.010 0.000 0.822 159 A HN 0.607 nan 8.150 nan 0.000 0.447 160 E N -0.282 119.919 120.200 0.002 0.000 2.150 160 E HA -0.060 4.290 4.350 -0.000 0.000 0.193 160 E C 2.279 178.935 176.600 0.094 0.000 0.985 160 E CA 1.125 57.561 56.400 0.060 0.000 0.814 160 E CB -0.560 29.224 29.700 0.141 0.000 0.752 160 E HN 0.599 nan 8.360 nan 0.000 0.466 161 A N 1.430 124.286 122.820 0.060 0.000 1.969 161 A HA 0.017 4.337 4.320 -0.000 0.000 0.218 161 A C 2.398 179.947 177.584 -0.057 0.000 1.169 161 A CA 1.588 53.654 52.037 0.050 0.000 0.635 161 A CB -0.385 18.670 19.000 0.092 0.000 0.810 161 A HN 0.246 nan 8.150 nan 0.000 0.445 162 A N 0.103 122.837 122.820 -0.144 0.000 1.902 162 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 162 A C 2.229 179.685 177.584 -0.214 0.000 1.181 162 A CA 1.513 53.425 52.037 -0.208 0.000 0.623 162 A CB -0.403 18.457 19.000 -0.233 0.000 0.818 162 A HN 0.550 nan 8.150 nan 0.000 0.443 163 R N -2.206 118.121 120.500 -0.288 0.000 2.115 163 R HA 0.081 4.421 4.340 -0.000 0.000 0.226 163 R C -0.685 175.250 176.300 -0.608 0.000 1.100 163 R CA 0.636 56.415 56.100 -0.535 0.000 0.980 163 R CB -0.047 29.669 30.300 -0.972 0.000 0.875 163 R HN 0.478 nan 8.270 nan 0.000 0.445 164 F N -0.145 119.785 119.950 -0.034 0.000 2.536 164 F HA 0.313 4.840 4.527 -0.000 0.000 0.322 164 F C 0.921 176.749 175.800 0.046 0.000 1.144 164 F CA -1.031 56.996 58.000 0.045 0.000 0.924 164 F CB 1.713 40.772 39.000 0.097 0.000 1.181 164 F HN -0.380 nan 8.300 nan 0.000 0.438 165 K N 1.723 122.252 120.400 0.215 0.000 2.103 165 K HA -0.235 4.085 4.320 -0.000 0.000 0.207 165 K C 1.802 178.505 176.600 0.173 0.000 1.048 165 K CA 1.584 57.954 56.287 0.138 0.000 0.930 165 K CB -0.157 32.408 32.500 0.109 0.000 0.716 165 K HN 0.770 nan 8.250 nan 0.000 0.444 166 Y N 1.444 121.816 120.300 0.121 0.000 2.165 166 Y HA -0.210 4.340 4.550 -0.000 0.000 0.286 166 Y C 1.858 177.797 175.900 0.066 0.000 1.155 166 Y CA 1.537 59.681 58.100 0.074 0.000 1.164 166 Y CB -0.190 38.296 38.460 0.044 0.000 0.978 166 Y HN -0.012 nan 8.280 nan 0.000 0.513 167 I N 0.124 120.740 120.570 0.076 0.000 2.353 167 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 167 I C 2.501 178.611 176.117 -0.012 0.000 1.119 167 I CA 1.589 62.871 61.300 -0.030 0.000 1.417 167 I CB -0.492 37.578 38.000 0.118 0.000 1.078 167 I HN 0.322 nan 8.210 nan 0.000 0.421 168 E N 1.202 121.437 120.200 0.059 0.000 2.118 168 E HA -0.298 4.052 4.350 -0.000 0.000 0.195 168 E C 2.097 178.761 176.600 0.105 0.000 0.992 168 E CA 1.489 57.960 56.400 0.118 0.000 0.804 168 E CB 0.014 29.733 29.700 0.032 0.000 0.741 168 E HN 0.560 nan 8.360 nan 0.000 0.458 169 Q N -0.397 119.397 119.800 -0.009 0.000 2.079 169 Q HA -0.152 4.188 4.340 -0.000 0.000 0.200 169 Q C 2.390 178.313 176.000 -0.128 0.000 0.974 169 Q CA 1.097 56.870 55.803 -0.049 0.000 0.840 169 Q CB 0.014 28.712 28.738 -0.067 0.000 0.898 169 Q HN 0.291 nan 8.270 nan 0.000 0.430 170 Q N 0.209 119.855 119.800 -0.256 0.000 2.096 170 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 170 Q C 2.070 177.976 176.000 -0.156 0.000 0.982 170 Q CA 1.091 56.739 55.803 -0.258 0.000 0.850 170 Q CB -0.077 28.466 28.738 -0.325 0.000 0.901 170 Q HN 0.400 nan 8.270 nan 0.000 0.422 171 I N 0.756 121.255 120.570 -0.118 0.000 2.353 171 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 171 I C 2.251 178.216 176.117 -0.254 0.000 1.119 171 I CA 1.031 62.209 61.300 -0.203 0.000 1.417 171 I CB -1.134 36.711 38.000 -0.259 0.000 1.078 171 I HN 0.248 nan 8.210 nan 0.000 0.421 172 Q N 0.612 120.343 119.800 -0.114 0.000 2.135 172 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 172 Q C 1.967 177.904 176.000 -0.104 0.000 0.981 172 Q CA 1.404 57.163 55.803 -0.073 0.000 0.856 172 Q CB -0.118 28.652 28.738 0.054 0.000 0.902 172 Q HN 0.563 nan 8.270 nan 0.000 0.425 173 E N 0.304 120.451 120.200 -0.089 0.000 2.268 173 E HA -0.120 4.229 4.350 -0.000 0.000 0.195 173 E C 0.835 177.385 176.600 -0.083 0.000 0.995 173 E CA 0.539 56.897 56.400 -0.069 0.000 0.836 173 E CB 0.144 29.806 29.700 -0.062 0.000 0.763 173 E HN 0.180 nan 8.360 nan 0.000 0.491 174 R N -0.143 120.280 120.500 -0.128 0.000 2.694 174 R HA 0.267 4.607 4.340 -0.000 0.000 0.334 174 R C 1.204 177.391 176.300 -0.188 0.000 1.143 174 R CA -0.033 55.994 56.100 -0.122 0.000 1.073 174 R CB 0.654 30.887 30.300 -0.113 0.000 1.366 174 R HN 0.018 nan 8.270 nan 0.000 0.577 175 A N 0.032 122.675 122.820 -0.295 0.000 2.015 175 A HA -0.119 4.200 4.320 -0.000 0.000 0.219 175 A C 0.687 177.900 177.584 -0.619 0.000 1.163 175 A CA 1.169 52.887 52.037 -0.531 0.000 0.646 175 A CB -0.048 18.462 19.000 -0.816 0.000 0.806 175 A HN 0.395 nan 8.150 nan 0.000 0.448 176 Y N -1.946 118.364 120.300 0.016 0.000 2.717 176 Y HA 0.423 4.973 4.550 -0.000 0.000 0.250 176 Y C 0.408 176.317 175.900 0.015 0.000 1.149 176 Y CA -0.428 57.685 58.100 0.023 0.000 1.211 176 Y CB 0.537 39.002 38.460 0.009 0.000 1.289 176 Y HN 0.253 nan 8.280 nan 0.000 0.552 177 R N 0.790 121.342 120.500 0.086 0.000 2.522 177 R HA 0.248 4.588 4.340 -0.000 0.000 0.273 177 R C -1.930 174.375 176.300 0.009 0.000 1.133 177 R CA -0.456 55.678 56.100 0.056 0.000 0.969 177 R CB 1.178 31.512 30.300 0.056 0.000 1.235 177 R HN -0.055 nan 8.270 nan 0.000 0.433 178 D N 2.399 122.802 120.400 0.005 0.000 2.329 178 D HA 0.242 4.882 4.640 -0.000 0.000 0.246 178 D C -0.496 175.794 176.300 -0.017 0.000 1.111 178 D CA 0.168 54.158 54.000 -0.016 0.000 0.941 178 D CB 1.571 42.363 40.800 -0.014 0.000 1.169 178 D HN 0.474 nan 8.370 nan 0.000 0.441 179 E N 0.162 120.346 120.200 -0.028 0.000 2.352 179 E HA 0.295 4.644 4.350 -0.000 0.000 0.280 179 E C -0.770 175.812 176.600 -0.030 0.000 0.930 179 E CA -0.844 55.541 56.400 -0.024 0.000 0.765 179 E CB 2.055 31.741 29.700 -0.024 0.000 1.219 179 E HN 0.228 nan 8.360 nan 0.000 0.434 180 V N 1.209 121.107 119.914 -0.026 0.000 3.032 180 V HA 0.281 4.401 4.120 -0.000 0.000 0.307 180 V C -2.126 173.949 176.094 -0.032 0.000 1.097 180 V CA -1.048 61.233 62.300 -0.030 0.000 1.191 180 V CB -0.186 31.621 31.823 -0.028 0.000 0.964 180 V HN 0.581 nan 8.190 nan 0.000 0.494 181 P HA 0.153 nan 4.420 nan 0.000 0.269 181 P C 0.029 177.318 177.300 -0.018 0.000 1.209 181 P CA 0.053 63.132 63.100 -0.035 0.000 0.776 181 P CB 0.700 32.372 31.700 -0.047 0.000 0.876 182 S N 1.994 117.700 115.700 0.009 0.000 2.600 182 S HA 0.096 4.566 4.470 -0.000 0.000 0.265 182 S C 1.517 176.127 174.600 0.018 0.000 1.325 182 S CA -0.550 57.669 58.200 0.032 0.000 1.002 182 S CB -0.023 63.235 63.200 0.097 0.000 0.921 182 S HN 0.235 nan 8.310 nan 0.000 0.554 183 L N 1.267 122.492 121.223 0.004 0.000 2.131 183 L HA 0.005 4.345 4.340 -0.000 0.000 0.210 183 L C 2.868 179.720 176.870 -0.029 0.000 1.092 183 L CA 1.916 56.744 54.840 -0.020 0.000 0.759 183 L CB -1.462 40.583 42.059 -0.023 0.000 0.903 183 L HN 0.933 nan 8.230 nan 0.000 0.435 184 A N -0.725 122.085 122.820 -0.016 0.000 1.883 184 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 184 A C 2.438 179.999 177.584 -0.039 0.000 1.186 184 A CA 2.463 54.454 52.037 -0.076 0.000 0.624 184 A CB -1.127 17.782 19.000 -0.152 0.000 0.822 184 A HN 0.415 nan 8.150 nan 0.000 0.444 185 T N 0.583 115.207 114.554 0.116 0.000 2.684 185 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 185 T C 1.801 176.469 174.700 -0.054 0.000 1.036 185 T CA 1.548 63.695 62.100 0.078 0.000 1.148 185 T CB -0.326 68.584 68.868 0.070 0.000 0.863 185 T HN 0.322 nan 8.240 nan 0.000 0.436 186 I N 1.587 122.118 120.570 -0.066 0.000 2.226 186 I HA -0.113 4.056 4.170 -0.000 0.000 0.245 186 I C 2.629 178.688 176.117 -0.097 0.000 1.100 186 I CA 1.243 62.479 61.300 -0.107 0.000 1.374 186 I CB -1.483 36.456 38.000 -0.102 0.000 1.057 186 I HN 0.197 nan 8.210 nan 0.000 0.413 187 S N 1.157 116.804 115.700 -0.089 0.000 2.356 187 S HA -0.117 4.353 4.470 -0.000 0.000 0.223 187 S C 2.151 176.687 174.600 -0.106 0.000 1.032 187 S CA 1.094 59.247 58.200 -0.079 0.000 1.005 187 S CB -0.437 62.715 63.200 -0.081 0.000 0.867 187 S HN 0.359 nan 8.310 nan 0.000 0.449 188 L N 1.320 122.404 121.223 -0.231 0.000 2.012 188 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 188 L C 2.623 179.291 176.870 -0.336 0.000 1.073 188 L CA 1.496 56.033 54.840 -0.506 0.000 0.748 188 L CB -0.684 40.832 42.059 -0.905 0.000 0.891 188 L HN 0.393 nan 8.230 nan 0.000 0.431 189 E N -0.081 120.029 120.200 -0.150 0.000 2.085 189 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 189 E C 1.811 178.549 176.600 0.230 0.000 0.994 189 E CA 1.221 57.690 56.400 0.115 0.000 0.801 189 E CB -0.127 29.609 29.700 0.061 0.000 0.743 189 E HN 0.460 nan 8.360 nan 0.000 0.453 190 N N -0.024 118.749 118.700 0.121 0.000 2.459 190 N HA -0.015 4.725 4.740 -0.000 0.000 0.181 190 N C 1.088 176.713 175.510 0.190 0.000 1.046 190 N CA 0.603 53.745 53.050 0.154 0.000 0.904 190 N CB 0.276 38.804 38.487 0.068 0.000 0.964 190 N HN -0.054 nan 8.380 nan 0.000 0.444 191 S N -0.718 115.103 115.700 0.202 0.000 2.540 191 S HA 0.040 4.510 4.470 -0.000 0.000 0.218 191 S C 1.167 175.972 174.600 0.342 0.000 0.977 191 S CA -0.656 57.670 58.200 0.211 0.000 0.918 191 S CB 0.211 63.495 63.200 0.140 0.000 0.806 191 S HN 0.453 nan 8.310 nan 0.000 0.496 192 W N 3.062 124.534 121.300 0.288 0.000 2.338 192 W HA -0.149 4.511 4.660 -0.000 0.000 0.304 192 W C 2.096 178.697 176.519 0.135 0.000 1.212 192 W CA 1.421 58.950 57.345 0.307 0.000 1.264 192 W CB -0.643 29.012 29.460 0.325 0.000 1.142 192 W HN 0.197 nan 8.180 nan 0.000 0.512 193 S N 0.077 115.829 115.700 0.087 0.000 2.348 193 S HA -0.125 4.345 4.470 -0.000 0.000 0.221 193 S C 2.054 176.567 174.600 -0.145 0.000 1.033 193 S CA 1.593 59.703 58.200 -0.149 0.000 1.010 193 S CB -1.319 61.882 63.200 0.002 0.000 0.891 193 S HN 0.474 nan 8.310 nan 0.000 0.442 194 G N 1.786 110.564 108.800 -0.037 0.000 2.459 194 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 194 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 194 G C 1.379 176.201 174.900 -0.130 0.000 1.183 194 G CA 0.789 45.853 45.100 -0.061 0.000 0.776 194 G HN 0.411 nan 8.290 nan 0.000 0.552 195 L N 0.557 121.743 121.223 -0.063 0.000 2.042 195 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 195 L C 3.249 179.997 176.870 -0.204 0.000 1.076 195 L CA 1.328 56.116 54.840 -0.087 0.000 0.749 195 L CB -0.302 41.831 42.059 0.123 0.000 0.893 195 L HN 0.205 nan 8.230 nan 0.000 0.432 196 S N -0.654 114.887 115.700 -0.265 0.000 2.368 196 S HA -0.234 4.235 4.470 -0.000 0.000 0.225 196 S C 1.953 176.386 174.600 -0.279 0.000 1.030 196 S CA 1.453 59.448 58.200 -0.341 0.000 0.999 196 S CB -0.127 62.705 63.200 -0.613 0.000 0.844 196 S HN 0.328 nan 8.310 nan 0.000 0.459 197 K N 0.652 120.889 120.400 -0.270 0.000 2.031 197 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 197 K C 2.100 178.542 176.600 -0.264 0.000 1.049 197 K CA 0.991 57.143 56.287 -0.225 0.000 0.939 197 K CB -0.075 32.314 32.500 -0.185 0.000 0.717 197 K HN 0.153 nan 8.250 nan 0.000 0.438 198 Q N 0.632 120.182 119.800 -0.417 0.000 2.167 198 Q HA -0.081 4.259 4.340 -0.000 0.000 0.202 198 Q C 2.113 177.721 176.000 -0.654 0.000 0.970 198 Q CA 1.059 56.461 55.803 -0.669 0.000 0.855 198 Q CB -0.097 27.897 28.738 -1.241 0.000 0.911 198 Q HN 0.453 nan 8.270 nan 0.000 0.438 199 I N 0.493 120.795 120.570 -0.446 0.000 2.252 199 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 199 I C 2.367 178.530 176.117 0.076 0.000 1.102 199 I CA 1.082 62.349 61.300 -0.054 0.000 1.385 199 I CB -0.171 37.848 38.000 0.031 0.000 1.064 199 I HN 0.229 nan 8.210 nan 0.000 0.414 200 Q N 0.121 119.901 119.800 -0.034 0.000 2.084 200 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 200 Q C 2.164 178.166 176.000 0.004 0.000 0.978 200 Q CA 1.297 57.091 55.803 -0.015 0.000 0.844 200 Q CB -0.082 28.612 28.738 -0.073 0.000 0.898 200 Q HN 0.318 nan 8.270 nan 0.000 0.426 201 L N 0.066 121.268 121.223 -0.035 0.000 2.362 201 L HA -0.090 4.249 4.340 -0.000 0.000 0.219 201 L C 2.034 178.939 176.870 0.058 0.000 1.134 201 L CA 1.358 56.192 54.840 -0.010 0.000 0.807 201 L CB -0.829 41.198 42.059 -0.052 0.000 0.927 201 L HN 0.150 nan 8.230 nan 0.000 0.447 202 A N -1.686 121.210 122.820 0.125 0.000 2.066 202 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 202 A C 1.238 178.988 177.584 0.276 0.000 1.157 202 A CA 0.235 52.406 52.037 0.224 0.000 0.670 202 A CB -0.378 18.798 19.000 0.293 0.000 0.804 202 A HN 0.425 nan 8.150 nan 0.000 0.453 203 Q N -1.193 118.758 119.800 0.253 0.000 2.313 203 Q HA 0.381 4.720 4.340 -0.000 0.000 0.266 203 Q C 1.103 177.148 176.000 0.077 0.000 0.989 203 Q CA 0.529 56.411 55.803 0.132 0.000 0.890 203 Q CB 0.489 29.210 28.738 -0.029 0.000 1.200 203 Q HN 0.706 nan 8.270 nan 0.000 0.396 204 G N 3.310 112.150 108.800 0.067 0.000 2.234 204 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.260 204 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.260 204 G C 0.428 175.362 174.900 0.057 0.000 0.987 204 G CA 0.398 45.525 45.100 0.045 0.000 0.625 204 G HN 0.748 nan 8.290 nan 0.000 0.532 205 N N 0.715 119.466 118.700 0.085 0.000 2.338 205 N HA 0.117 4.857 4.740 -0.000 0.000 0.251 205 N C 0.726 176.285 175.510 0.082 0.000 1.199 205 N CA 0.212 53.307 53.050 0.075 0.000 0.879 205 N CB -0.251 38.283 38.487 0.079 0.000 1.159 205 N HN 0.234 nan 8.380 nan 0.000 0.514 206 N N 0.487 119.242 118.700 0.092 0.000 2.747 206 N HA -0.182 4.558 4.740 -0.000 0.000 0.249 206 N C 0.705 176.263 175.510 0.080 0.000 1.107 206 N CA 1.250 54.349 53.050 0.083 0.000 0.707 206 N CB -1.588 36.926 38.487 0.045 0.000 1.054 206 N HN 0.649 nan 8.380 nan 0.000 0.555 207 G N -0.842 108.036 108.800 0.130 0.000 2.148 207 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.254 207 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.254 207 G C 0.111 175.007 174.900 -0.008 0.000 0.981 207 G CA 0.523 45.631 45.100 0.013 0.000 0.670 207 G HN 0.529 nan 8.290 nan 0.000 0.528 208 I N 1.115 121.721 120.570 0.059 0.000 2.385 208 I HA 0.462 4.632 4.170 -0.000 0.000 0.294 208 I C 0.455 176.702 176.117 0.216 0.000 0.988 208 I CA -1.176 60.156 61.300 0.054 0.000 1.265 208 I CB 0.733 38.749 38.000 0.028 0.000 1.388 208 I HN -0.144 nan 8.210 nan 0.000 0.480 209 F N 5.204 125.137 119.950 -0.029 0.000 2.471 209 F HA 0.243 4.770 4.527 -0.000 0.000 0.353 209 F C 1.643 177.437 175.800 -0.010 0.000 1.113 209 F CA -0.512 57.476 58.000 -0.019 0.000 1.262 209 F CB 0.388 39.374 39.000 -0.023 0.000 1.146 209 F HN 0.449 nan 8.300 nan 0.000 0.578 210 R N 0.803 121.387 120.500 0.140 0.000 2.090 210 R HA 0.010 4.349 4.340 -0.000 0.000 0.228 210 R C 0.240 176.584 176.300 0.074 0.000 1.110 210 R CA 0.860 57.005 56.100 0.075 0.000 0.973 210 R CB -0.608 29.707 30.300 0.025 0.000 0.869 210 R HN 0.466 nan 8.270 nan 0.000 0.440 211 T N 2.806 117.407 114.554 0.078 0.000 2.841 211 T HA 0.370 4.719 4.350 -0.000 0.000 0.285 211 T C -2.694 172.098 174.700 0.154 0.000 0.991 211 T CA -1.575 60.570 62.100 0.076 0.000 0.966 211 T CB 2.711 71.596 68.868 0.028 0.000 0.962 211 T HN -0.136 nan 8.240 nan 0.000 0.438 212 P HA 0.180 nan 4.420 nan 0.000 0.266 212 P C -0.641 176.766 177.300 0.178 0.000 1.195 212 P CA -0.420 62.802 63.100 0.203 0.000 0.768 212 P CB 0.387 32.142 31.700 0.091 0.000 0.838 213 I N 3.390 124.104 120.570 0.239 0.000 2.339 213 I HA 0.207 4.377 4.170 -0.000 0.000 0.290 213 I C 0.112 176.290 176.117 0.103 0.000 0.994 213 I CA -0.658 60.737 61.300 0.158 0.000 1.191 213 I CB 1.263 39.385 38.000 0.203 0.000 1.343 213 I HN 0.080 nan 8.210 nan 0.000 0.458 214 V N 8.390 128.340 119.914 0.061 0.000 2.394 214 V HA 0.535 4.654 4.120 -0.000 0.000 0.282 214 V C -0.298 175.808 176.094 0.018 0.000 1.031 214 V CA -0.232 62.086 62.300 0.031 0.000 0.881 214 V CB 1.308 33.143 31.823 0.020 0.000 0.982 214 V HN 0.595 nan 8.190 nan 0.000 0.451 215 L N 6.119 127.342 121.223 -0.000 0.000 2.299 215 L HA 0.758 5.098 4.340 -0.000 0.000 0.268 215 L C -0.324 176.523 176.870 -0.039 0.000 1.012 215 L CA -1.134 53.691 54.840 -0.026 0.000 0.816 215 L CB 2.056 44.087 42.059 -0.045 0.000 1.355 215 L HN 0.638 nan 8.230 nan 0.000 0.457 216 V N -1.883 117.997 119.914 -0.057 0.000 2.555 216 V HA 0.487 4.606 4.120 -0.000 0.000 0.302 216 V C -0.952 175.094 176.094 -0.080 0.000 1.038 216 V CA -0.834 61.434 62.300 -0.055 0.000 0.887 216 V CB 1.451 33.247 31.823 -0.045 0.000 0.991 216 V HN 0.758 nan 8.190 nan 0.000 0.434 217 D N 3.808 124.163 120.400 -0.074 0.000 2.358 217 D HA 0.127 4.767 4.640 -0.000 0.000 0.244 217 D C 1.251 177.501 176.300 -0.084 0.000 1.163 217 D CA -0.157 53.785 54.000 -0.097 0.000 0.945 217 D CB 0.456 41.210 40.800 -0.076 0.000 1.152 217 D HN 0.631 nan 8.370 nan 0.000 0.451 218 N N 0.942 119.580 118.700 -0.103 0.000 2.149 218 N HA -0.266 4.474 4.740 -0.000 0.000 0.188 218 N C 0.157 175.663 175.510 -0.007 0.000 1.019 218 N CA 1.199 54.224 53.050 -0.040 0.000 0.857 218 N CB -0.398 38.087 38.487 -0.004 0.000 0.997 218 N HN 0.711 nan 8.380 nan 0.000 0.426 219 K N -0.930 119.460 120.400 -0.016 0.000 3.082 219 K HA 0.620 4.940 4.320 -0.000 0.000 0.203 219 K C 0.254 176.846 176.600 -0.014 0.000 1.177 219 K CA -0.459 55.824 56.287 -0.007 0.000 1.041 219 K CB 0.851 33.350 32.500 -0.000 0.000 1.312 219 K HN 0.232 nan 8.250 nan 0.000 0.526 220 G N 0.582 109.372 108.800 -0.018 0.000 2.374 220 G HA2 -0.061 3.898 3.960 -0.000 0.000 0.067 220 G HA3 -0.061 3.898 3.960 -0.000 0.000 0.067 220 G C -1.400 173.486 174.900 -0.023 0.000 1.023 220 G CA -0.556 44.533 45.100 -0.018 0.000 1.131 220 G HN 0.334 nan 8.290 nan 0.000 0.436 221 N N -0.692 117.992 118.700 -0.025 0.000 3.574 221 N HA 0.427 5.166 4.740 -0.000 0.000 0.340 221 N C -0.368 175.125 175.510 -0.029 0.000 1.650 221 N CA -0.590 52.445 53.050 -0.026 0.000 0.762 221 N CB 1.772 40.248 38.487 -0.020 0.000 2.206 221 N HN 0.724 nan 8.380 nan 0.000 0.621 222 R N 1.322 121.807 120.500 -0.024 0.000 2.839 222 R HA -0.034 4.306 4.340 -0.000 0.000 0.261 222 R C -1.134 175.151 176.300 -0.024 0.000 0.824 222 R CA 0.535 56.622 56.100 -0.021 0.000 1.091 222 R CB -0.717 29.574 30.300 -0.015 0.000 0.908 222 R HN 0.186 nan 8.270 nan 0.000 0.408 223 V N 4.422 124.320 119.914 -0.025 0.000 2.971 223 V HA 0.389 4.509 4.120 -0.000 0.000 0.309 223 V C -1.214 174.868 176.094 -0.020 0.000 1.130 223 V CA -0.652 61.631 62.300 -0.029 0.000 0.964 223 V CB 2.387 34.185 31.823 -0.041 0.000 1.029 223 V HN 0.963 nan 8.190 nan 0.000 0.427 224 Q N 5.466 125.252 119.800 -0.022 0.000 2.322 224 Q HA 0.559 4.899 4.340 -0.000 0.000 0.265 224 Q C -1.167 174.810 176.000 -0.037 0.000 0.985 224 Q CA -0.812 54.983 55.803 -0.013 0.000 0.849 224 Q CB 2.277 31.008 28.738 -0.011 0.000 1.274 224 Q HN 0.584 nan 8.270 nan 0.000 0.449 225 I N 2.597 123.156 120.570 -0.019 0.000 2.315 225 I HA 0.131 4.301 4.170 -0.000 0.000 0.291 225 I C 1.262 177.251 176.117 -0.213 0.000 1.006 225 I CA -0.068 61.172 61.300 -0.100 0.000 1.265 225 I CB 0.790 38.807 38.000 0.028 0.000 1.387 225 I HN 0.765 nan 8.210 nan 0.000 0.475 226 T N 1.714 116.014 114.554 -0.423 0.000 2.955 226 T HA 0.206 4.556 4.350 -0.000 0.000 0.251 226 T C 0.342 174.571 174.700 -0.785 0.000 1.002 226 T CA -0.127 61.718 62.100 -0.425 0.000 0.970 226 T CB 0.112 68.865 68.868 -0.193 0.000 1.091 226 T HN 0.638 nan 8.240 nan 0.000 0.495 227 N N -0.170 117.949 118.700 -0.968 0.000 2.927 227 N HA 0.374 5.114 4.740 -0.000 0.000 0.248 227 N C 0.528 175.638 175.510 -0.667 0.000 1.443 227 N CA -0.440 52.150 53.050 -0.767 0.000 0.870 227 N CB 1.371 39.651 38.487 -0.346 0.000 1.444 227 N HN 0.028 nan 8.380 nan 0.000 0.519 228 V N -3.289 116.378 119.914 -0.412 0.000 3.444 228 V HA -0.008 4.112 4.120 -0.000 0.000 0.271 228 V C 1.439 177.382 176.094 -0.251 0.000 1.188 228 V CA 1.646 63.744 62.300 -0.337 0.000 1.168 228 V CB -1.598 29.834 31.823 -0.652 0.000 0.810 228 V HN 0.913 nan 8.190 nan 0.000 0.500 229 T N -2.760 111.664 114.554 -0.216 0.000 3.113 229 T HA 0.066 4.416 4.350 -0.000 0.000 0.256 229 T C 1.127 175.758 174.700 -0.115 0.000 1.131 229 T CA 0.762 62.780 62.100 -0.136 0.000 1.074 229 T CB -0.307 68.496 68.868 -0.108 0.000 0.944 229 T HN 0.549 nan 8.240 nan 0.000 0.516 230 S N 2.071 117.682 115.700 -0.148 0.000 2.563 230 S HA 0.079 4.548 4.470 -0.000 0.000 0.284 230 S C 1.839 176.406 174.600 -0.056 0.000 1.331 230 S CA -0.494 57.639 58.200 -0.111 0.000 1.047 230 S CB 0.629 63.742 63.200 -0.145 0.000 0.859 230 S HN 0.560 nan 8.310 nan 0.000 0.514 231 K N 3.859 124.238 120.400 -0.036 0.000 2.209 231 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 231 K C 1.738 178.350 176.600 0.021 0.000 1.048 231 K CA 1.715 57.997 56.287 -0.007 0.000 0.940 231 K CB -1.342 31.152 32.500 -0.010 0.000 0.729 231 K HN 0.472 nan 8.250 nan 0.000 0.451 232 V N 1.596 121.525 119.914 0.024 0.000 2.407 232 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 232 V C 2.596 178.762 176.094 0.120 0.000 1.055 232 V CA 1.481 63.830 62.300 0.081 0.000 1.049 232 V CB -0.282 31.593 31.823 0.087 0.000 0.662 232 V HN 0.114 nan 8.190 nan 0.000 0.455 233 V N 0.481 120.442 119.914 0.079 0.000 2.500 233 V HA -0.139 3.981 4.120 -0.000 0.000 0.243 233 V C 2.711 178.837 176.094 0.054 0.000 1.039 233 V CA 2.091 64.440 62.300 0.082 0.000 1.053 233 V CB -0.756 31.096 31.823 0.047 0.000 0.695 233 V HN 0.766 nan 8.190 nan 0.000 0.463 234 T N -2.192 112.378 114.554 0.027 0.000 2.904 234 T HA -0.071 4.279 4.350 -0.000 0.000 0.267 234 T C 1.588 176.311 174.700 0.038 0.000 1.059 234 T CA 1.618 63.733 62.100 0.026 0.000 1.137 234 T CB -0.110 68.763 68.868 0.007 0.000 0.879 234 T HN 0.416 nan 8.240 nan 0.000 0.467 235 S N 0.334 116.062 115.700 0.048 0.000 2.632 235 S HA 0.289 4.758 4.470 -0.000 0.000 0.237 235 S C 1.424 176.076 174.600 0.086 0.000 1.037 235 S CA -0.436 57.797 58.200 0.056 0.000 1.009 235 S CB 0.179 63.409 63.200 0.050 0.000 0.974 235 S HN 0.436 nan 8.310 nan 0.000 0.544 236 N N 1.787 120.557 118.700 0.117 0.000 2.765 236 N HA 0.259 4.999 4.740 -0.000 0.000 0.230 236 N C 0.285 175.917 175.510 0.202 0.000 1.022 236 N CA -0.180 52.985 53.050 0.191 0.000 1.106 236 N CB -0.194 38.427 38.487 0.224 0.000 1.527 236 N HN 0.312 nan 8.380 nan 0.000 0.507 237 I N 2.330 123.021 120.570 0.203 0.000 2.683 237 I HA -0.078 4.092 4.170 -0.000 0.000 0.286 237 I C 0.591 176.687 176.117 -0.035 0.000 1.175 237 I CA 0.292 61.611 61.300 0.033 0.000 1.429 237 I CB 0.616 38.671 38.000 0.092 0.000 1.371 237 I HN 0.305 nan 8.210 nan 0.000 0.569 238 Q N 6.977 126.702 119.800 -0.126 0.000 2.280 238 Q HA 0.390 4.730 4.340 -0.000 0.000 0.228 238 Q C -0.771 175.158 176.000 -0.119 0.000 0.857 238 Q CA 0.383 56.121 55.803 -0.108 0.000 0.939 238 Q CB 0.974 29.640 28.738 -0.120 0.000 1.114 238 Q HN 0.592 nan 8.270 nan 0.000 0.514 239 L N 0.646 121.827 121.223 -0.071 0.000 2.472 239 L HA 0.498 4.837 4.340 -0.000 0.000 0.260 239 L C -1.148 175.793 176.870 0.119 0.000 0.963 239 L CA -0.560 54.279 54.840 -0.001 0.000 0.829 239 L CB 2.288 44.370 42.059 0.040 0.000 1.348 239 L HN -0.144 nan 8.230 nan 0.000 0.408 240 L N 2.959 124.179 121.223 -0.005 0.000 2.341 240 L HA 0.494 4.834 4.340 -0.000 0.000 0.278 240 L C -0.584 176.139 176.870 -0.245 0.000 1.005 240 L CA -0.776 53.967 54.840 -0.161 0.000 0.818 240 L CB 2.086 44.053 42.059 -0.153 0.000 1.259 240 L HN 0.358 nan 8.230 nan 0.000 0.418 241 L N 3.119 123.958 121.223 -0.640 0.000 2.410 241 L HA 0.177 4.517 4.340 -0.000 0.000 0.273 241 L C 0.275 176.935 176.870 -0.350 0.000 1.144 241 L CA 0.468 54.942 54.840 -0.611 0.000 0.863 241 L CB 0.461 41.864 42.059 -1.094 0.000 1.140 241 L HN 0.570 nan 8.230 nan 0.000 0.463 242 N N 1.569 120.142 118.700 -0.211 0.000 2.483 242 N HA 0.001 4.741 4.740 -0.000 0.000 0.264 242 N C 1.147 176.568 175.510 -0.148 0.000 1.197 242 N CA 0.636 53.597 53.050 -0.148 0.000 0.927 242 N CB 0.863 39.291 38.487 -0.098 0.000 1.065 242 N HN 0.834 nan 8.380 nan 0.000 0.461 243 T N 1.066 115.543 114.554 -0.129 0.000 2.897 243 T HA -0.180 4.170 4.350 -0.000 0.000 0.271 243 T C 1.431 176.081 174.700 -0.084 0.000 1.084 243 T CA 1.074 63.106 62.100 -0.112 0.000 1.123 243 T CB -0.187 68.625 68.868 -0.094 0.000 0.865 243 T HN 0.528 nan 8.240 nan 0.000 0.496 244 R N 1.384 121.839 120.500 -0.074 0.000 2.357 244 R HA 0.135 4.475 4.340 -0.000 0.000 0.202 244 R C 1.113 177.381 176.300 -0.054 0.000 1.047 244 R CA 0.982 57.048 56.100 -0.056 0.000 1.034 244 R CB -0.322 29.948 30.300 -0.051 0.000 0.875 244 R HN 0.629 nan 8.270 nan 0.000 0.473 245 N N -0.488 118.170 118.700 -0.070 0.000 2.238 245 N HA 0.215 4.955 4.740 -0.000 0.000 0.235 245 N C -0.470 175.006 175.510 -0.057 0.000 1.209 245 N CA -0.219 52.796 53.050 -0.059 0.000 0.879 245 N CB 0.910 39.348 38.487 -0.082 0.000 1.136 245 N HN -0.006 nan 8.380 nan 0.000 0.517 246 I N 0.000 120.531 120.570 -0.066 0.000 2.984 246 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 246 I CA 0.000 61.264 61.300 -0.059 0.000 1.566 246 I CB 0.000 37.938 38.000 -0.103 0.000 1.214 246 I HN 0.000 nan 8.210 nan 0.000 0.494