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 2zvm_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFEARLVQGS ILKKVLEALK DLINEACWDI SSSGVNLQSM DSSHVSLVQL DATA SEQUENCE TLRSEGFDTY RCDRNLAMGV NLTSMSKILK CAGNEDIITL RAEDNADTLA DATA SEQUENCE LVFEAPNQEK VSDYEMKLMD LDVEQLGIPE QEYSCVVKMP SGEFARICRD DATA SEQUENCE LSHIGDAVVI SCAKDGVKFS ASGELGNGNI KLSQTXXXXX XXXAVTIEMN DATA SEQUENCE EPVQLTFALR YLNFFTKATP LSSTVTLSMS ADVPLVVEYK IADMGHLKYY DATA SEQUENCE LAPKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.329 176.300 0.049 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.579 32.600 -0.035 0.000 1.302 2 F N 2.391 122.267 119.950 -0.123 0.000 2.458 2 F HA 0.806 5.331 4.527 -0.003 0.000 0.336 2 F C -0.954 174.714 175.800 -0.219 0.000 1.114 2 F CA -0.060 57.823 58.000 -0.194 0.000 0.987 2 F CB 0.976 39.871 39.000 -0.174 0.000 1.130 2 F HN 0.690 nan 8.300 nan 0.000 0.458 3 E N 4.838 124.440 120.200 -0.996 0.000 2.311 3 E HA 0.662 5.011 4.350 -0.001 0.000 0.281 3 E C -2.032 173.986 176.600 -0.970 0.000 0.905 3 E CA -0.897 54.926 56.400 -0.961 0.000 0.778 3 E CB 1.870 31.299 29.700 -0.451 0.000 1.240 3 E HN 0.842 nan 8.360 nan 0.000 0.410 4 A N 4.490 126.776 122.820 -0.889 0.000 2.375 4 A HA 0.629 4.948 4.320 -0.001 0.000 0.295 4 A C -1.074 176.420 177.584 -0.149 0.000 1.066 4 A CA -0.656 51.035 52.037 -0.578 0.000 0.722 4 A CB 1.345 19.838 19.000 -0.845 0.000 1.206 4 A HN 0.589 nan 8.150 nan 0.000 0.435 5 R N 2.058 122.595 120.500 0.063 0.000 2.295 5 R HA 0.617 4.956 4.340 -0.001 0.000 0.324 5 R C -1.678 174.810 176.300 0.314 0.000 0.968 5 R CA -0.591 55.599 56.100 0.149 0.000 0.837 5 R CB 1.032 31.375 30.300 0.073 0.000 1.133 5 R HN 0.605 nan 8.270 nan 0.000 0.450 6 L N 6.039 127.430 121.223 0.280 0.000 2.318 6 L HA 0.270 4.609 4.340 -0.001 0.000 0.277 6 L C 0.244 177.169 176.870 0.091 0.000 1.008 6 L CA -0.156 54.794 54.840 0.184 0.000 0.846 6 L CB 1.905 44.054 42.059 0.150 0.000 1.220 6 L HN 0.601 nan 8.230 nan 0.000 0.423 7 V N 2.962 122.910 119.914 0.057 0.000 2.407 7 V HA -0.144 3.975 4.120 -0.001 0.000 0.248 7 V C 1.200 177.303 176.094 0.015 0.000 1.055 7 V CA 1.460 63.782 62.300 0.037 0.000 1.049 7 V CB -0.556 31.284 31.823 0.028 0.000 0.662 7 V HN 0.748 nan 8.190 nan 0.000 0.455 8 Q N 0.374 120.171 119.800 -0.006 0.000 3.006 8 Q HA 0.217 4.556 4.340 -0.001 0.000 0.260 8 Q C 1.431 177.417 176.000 -0.024 0.000 1.356 8 Q CA 0.295 56.085 55.803 -0.021 0.000 1.070 8 Q CB 0.655 29.370 28.738 -0.038 0.000 1.507 8 Q HN 0.558 nan 8.270 nan 0.000 0.568 9 G N 0.735 109.525 108.800 -0.017 0.000 2.598 9 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.215 9 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.215 9 G C 1.491 176.358 174.900 -0.055 0.000 1.131 9 G CA 0.730 45.815 45.100 -0.025 0.000 0.785 9 G HN 0.559 nan 8.290 nan 0.000 0.539 10 S N 0.525 116.193 115.700 -0.054 0.000 2.447 10 S HA -0.028 4.441 4.470 -0.001 0.000 0.233 10 S C 2.183 176.764 174.600 -0.031 0.000 1.006 10 S CA 0.614 58.782 58.200 -0.052 0.000 0.957 10 S CB -0.274 62.899 63.200 -0.044 0.000 0.773 10 S HN 0.351 nan 8.310 nan 0.000 0.507 11 I N 1.471 122.026 120.570 -0.026 0.000 2.151 11 I HA -0.214 3.955 4.170 -0.001 0.000 0.243 11 I C 2.465 178.591 176.117 0.015 0.000 1.080 11 I CA 1.535 62.826 61.300 -0.016 0.000 1.339 11 I CB -0.402 37.571 38.000 -0.045 0.000 1.039 11 I HN 0.290 nan 8.210 nan 0.000 0.409 12 L N 0.095 121.336 121.223 0.031 0.000 2.109 12 L HA -0.177 4.162 4.340 -0.001 0.000 0.207 12 L C 2.553 179.455 176.870 0.052 0.000 1.086 12 L CA 1.253 56.142 54.840 0.081 0.000 0.760 12 L CB -0.464 41.654 42.059 0.099 0.000 0.910 12 L HN 0.173 nan 8.230 nan 0.000 0.437 13 K N 0.292 120.687 120.400 -0.008 0.000 2.032 13 K HA -0.210 4.109 4.320 -0.001 0.000 0.209 13 K C 2.124 178.726 176.600 0.004 0.000 1.048 13 K CA 1.475 57.746 56.287 -0.027 0.000 0.927 13 K CB -0.111 32.346 32.500 -0.072 0.000 0.712 13 K HN 0.253 nan 8.250 nan 0.000 0.441 14 K N 0.604 121.007 120.400 0.005 0.000 2.057 14 K HA -0.082 4.237 4.320 -0.001 0.000 0.206 14 K C 2.127 178.746 176.600 0.032 0.000 1.050 14 K CA 1.039 57.332 56.287 0.009 0.000 0.935 14 K CB -0.123 32.375 32.500 -0.003 0.000 0.715 14 K HN -0.072 nan 8.250 nan 0.000 0.439 15 V N 1.877 121.823 119.914 0.054 0.000 2.282 15 V HA -0.266 3.854 4.120 -0.001 0.000 0.249 15 V C 2.222 178.383 176.094 0.112 0.000 1.057 15 V CA 1.535 63.885 62.300 0.083 0.000 1.032 15 V CB -0.378 31.526 31.823 0.134 0.000 0.645 15 V HN 0.330 nan 8.190 nan 0.000 0.447 16 L N -0.356 120.947 121.223 0.132 0.000 2.156 16 L HA -0.109 4.231 4.340 -0.001 0.000 0.208 16 L C 2.484 179.413 176.870 0.099 0.000 1.095 16 L CA 1.833 56.762 54.840 0.148 0.000 0.770 16 L CB -1.080 41.064 42.059 0.141 0.000 0.914 16 L HN 0.463 nan 8.230 nan 0.000 0.439 17 E N 0.111 120.352 120.200 0.069 0.000 2.153 17 E HA -0.144 4.206 4.350 -0.001 0.000 0.194 17 E C 2.057 178.702 176.600 0.075 0.000 0.988 17 E CA 1.220 57.654 56.400 0.057 0.000 0.811 17 E CB 0.094 29.813 29.700 0.032 0.000 0.746 17 E HN 0.384 nan 8.360 nan 0.000 0.466 18 A N -0.417 122.453 122.820 0.084 0.000 2.169 18 A HA 0.070 4.389 4.320 -0.001 0.000 0.212 18 A C 1.825 179.526 177.584 0.195 0.000 1.153 18 A CA 0.469 52.583 52.037 0.128 0.000 0.756 18 A CB -0.056 19.004 19.000 0.100 0.000 0.813 18 A HN 0.292 nan 8.150 nan 0.000 0.471 19 L N -0.900 120.406 121.223 0.139 0.000 2.467 19 L HA 0.040 4.379 4.340 -0.001 0.000 0.213 19 L C 2.450 179.380 176.870 0.100 0.000 1.053 19 L CA 0.999 55.914 54.840 0.125 0.000 0.847 19 L CB -0.235 41.879 42.059 0.091 0.000 1.075 19 L HN 0.476 nan 8.230 nan 0.000 0.479 20 K N -0.243 120.210 120.400 0.089 0.000 2.288 20 K HA -0.125 4.194 4.320 -0.001 0.000 0.201 20 K C 0.591 177.202 176.600 0.020 0.000 1.048 20 K CA 1.339 57.664 56.287 0.063 0.000 0.956 20 K CB 0.034 32.574 32.500 0.067 0.000 0.746 20 K HN 0.208 nan 8.250 nan 0.000 0.461 21 D N 0.708 121.111 120.400 0.006 0.000 2.354 21 D HA -0.018 4.622 4.640 -0.001 0.000 0.209 21 D C 1.621 177.717 176.300 -0.340 0.000 1.015 21 D CA 0.250 54.198 54.000 -0.087 0.000 0.867 21 D CB 0.354 41.164 40.800 0.016 0.000 0.933 21 D HN 0.166 nan 8.370 nan 0.000 0.520 22 L N 0.640 121.733 121.223 -0.216 0.000 2.145 22 L HA 0.212 4.551 4.340 -0.001 0.000 0.201 22 L C 0.525 177.351 176.870 -0.073 0.000 1.075 22 L CA 0.884 55.590 54.840 -0.223 0.000 0.773 22 L CB 0.153 42.273 42.059 0.102 0.000 0.936 22 L HN -0.083 nan 8.230 nan 0.000 0.451 23 I N -4.029 116.541 120.570 -0.001 0.000 2.545 23 I HA 0.418 4.587 4.170 -0.001 0.000 0.292 23 I C 0.330 176.465 176.117 0.030 0.000 1.040 23 I CA -0.454 60.860 61.300 0.023 0.000 1.068 23 I CB 1.847 39.871 38.000 0.040 0.000 1.251 23 I HN -0.004 nan 8.210 nan 0.000 0.424 24 N N 2.690 121.410 118.700 0.034 0.000 2.207 24 N HA 0.040 4.780 4.740 -0.001 0.000 0.182 24 N C -0.467 175.083 175.510 0.066 0.000 1.020 24 N CA 0.767 53.843 53.050 0.043 0.000 0.858 24 N CB 0.139 38.648 38.487 0.038 0.000 0.991 24 N HN 0.698 nan 8.380 nan 0.000 0.427 25 E N -0.834 119.407 120.200 0.069 0.000 2.383 25 E HA 0.765 5.115 4.350 -0.001 0.000 0.275 25 E C -1.500 175.148 176.600 0.079 0.000 0.918 25 E CA -0.971 55.481 56.400 0.087 0.000 0.764 25 E CB 2.675 32.417 29.700 0.071 0.000 1.252 25 E HN 0.106 nan 8.360 nan 0.000 0.449 26 A N 0.653 123.539 122.820 0.110 0.000 2.590 26 A HA 0.478 4.798 4.320 -0.001 0.000 0.294 26 A C -1.464 176.196 177.584 0.127 0.000 1.046 26 A CA -0.700 51.368 52.037 0.051 0.000 0.684 26 A CB 0.944 19.906 19.000 -0.063 0.000 1.279 26 A HN 0.648 nan 8.150 nan 0.000 0.415 27 C N 1.241 120.567 119.300 0.043 0.000 2.415 27 C HA 0.539 4.999 4.460 -0.001 0.000 0.369 27 C C -0.591 174.415 174.990 0.027 0.000 1.279 27 C CA 0.066 59.139 59.018 0.090 0.000 1.886 27 C CB -1.056 26.702 27.740 0.030 0.000 2.468 27 C HN 0.605 nan 8.230 nan 0.000 0.553 28 W N 3.215 124.495 121.300 -0.033 0.000 2.316 28 W HA 0.318 4.976 4.660 -0.003 0.000 0.308 28 W C -0.068 176.400 176.519 -0.086 0.000 1.106 28 W CA -0.319 56.997 57.345 -0.048 0.000 1.262 28 W CB 0.341 29.777 29.460 -0.040 0.000 1.233 28 W HN 0.540 nan 8.180 nan 0.000 0.447 29 D N 4.420 124.850 120.400 0.050 0.000 2.359 29 D HA 0.233 4.873 4.640 -0.001 0.000 0.230 29 D C -0.141 176.140 176.300 -0.031 0.000 1.118 29 D CA -0.189 53.807 54.000 -0.007 0.000 0.844 29 D CB 1.217 41.998 40.800 -0.033 0.000 1.059 29 D HN 0.043 nan 8.370 nan 0.000 0.493 30 I N 2.060 122.568 120.570 -0.104 0.000 2.339 30 I HA 0.256 4.425 4.170 -0.001 0.000 0.290 30 I C 0.815 176.870 176.117 -0.103 0.000 0.994 30 I CA -0.639 60.539 61.300 -0.202 0.000 1.191 30 I CB 0.809 38.413 38.000 -0.661 0.000 1.343 30 I HN 0.200 nan 8.210 nan 0.000 0.458 31 S N 2.969 118.669 115.700 -0.001 0.000 2.806 31 S HA 0.403 4.872 4.470 -0.001 0.000 0.306 31 S C 0.816 175.509 174.600 0.154 0.000 1.167 31 S CA -0.034 58.193 58.200 0.044 0.000 0.847 31 S CB 1.511 64.724 63.200 0.022 0.000 1.216 31 S HN 0.580 nan 8.310 nan 0.000 0.532 32 S N 0.418 116.199 115.700 0.135 0.000 2.474 32 S HA -0.087 4.383 4.470 -0.001 0.000 0.235 32 S C 1.711 176.352 174.600 0.068 0.000 0.997 32 S CA 1.110 59.421 58.200 0.184 0.000 0.949 32 S CB -0.979 62.295 63.200 0.124 0.000 0.766 32 S HN 1.086 nan 8.310 nan 0.000 0.517 33 S N 0.355 116.062 115.700 0.013 0.000 2.470 33 S HA 0.537 5.007 4.470 -0.001 0.000 0.225 33 S C 1.132 175.660 174.600 -0.119 0.000 1.006 33 S CA 0.318 58.488 58.200 -0.050 0.000 0.934 33 S CB -0.326 62.862 63.200 -0.019 0.000 0.778 33 S HN 1.258 nan 8.310 nan 0.000 0.517 34 G N -0.031 108.716 108.800 -0.087 0.000 2.291 34 G HA2 0.245 4.205 3.960 -0.001 0.000 0.249 34 G HA3 0.245 4.205 3.960 -0.001 0.000 0.249 34 G C -1.613 173.350 174.900 0.105 0.000 1.340 34 G CA -0.384 44.674 45.100 -0.070 0.000 1.017 34 G HN 0.592 nan 8.290 nan 0.000 0.470 35 V N 2.248 122.259 119.914 0.162 0.000 2.398 35 V HA 0.601 4.721 4.120 -0.001 0.000 0.286 35 V C 0.071 176.192 176.094 0.044 0.000 1.026 35 V CA -0.771 61.620 62.300 0.153 0.000 0.868 35 V CB 1.405 33.426 31.823 0.329 0.000 0.982 35 V HN 0.833 nan 8.190 nan 0.000 0.443 36 N N 5.086 123.772 118.700 -0.024 0.000 2.284 36 N HA 0.635 5.375 4.740 -0.001 0.000 0.300 36 N C -1.731 173.662 175.510 -0.194 0.000 1.047 36 N CA -0.522 52.467 53.050 -0.101 0.000 0.821 36 N CB 2.709 41.153 38.487 -0.071 0.000 1.337 36 N HN 0.708 nan 8.380 nan 0.000 0.482 37 L N 1.976 123.028 121.223 -0.286 0.000 2.436 37 L HA 0.452 4.792 4.340 -0.001 0.000 0.268 37 L C -1.514 175.198 176.870 -0.264 0.000 0.974 37 L CA -0.475 54.130 54.840 -0.391 0.000 0.826 37 L CB 2.097 43.684 42.059 -0.786 0.000 1.291 37 L HN 0.662 nan 8.230 nan 0.000 0.406 38 Q N 3.186 122.862 119.800 -0.207 0.000 2.285 38 Q HA 0.610 4.949 4.340 -0.001 0.000 0.269 38 Q C -1.812 174.107 176.000 -0.134 0.000 1.030 38 Q CA -0.410 55.301 55.803 -0.155 0.000 0.788 38 Q CB 2.257 30.919 28.738 -0.127 0.000 1.266 38 Q HN 0.639 nan 8.270 nan 0.000 0.438 39 S N 4.027 119.659 115.700 -0.113 0.000 2.563 39 S HA 0.444 4.914 4.470 -0.001 0.000 0.279 39 S C -0.890 173.680 174.600 -0.050 0.000 1.155 39 S CA -0.600 57.552 58.200 -0.079 0.000 0.928 39 S CB 0.991 64.152 63.200 -0.065 0.000 1.107 39 S HN 0.718 nan 8.310 nan 0.000 0.462 40 M N 3.964 123.523 119.600 -0.068 0.000 2.240 40 M HA 0.221 4.700 4.480 -0.001 0.000 0.333 40 M C 0.661 176.992 176.300 0.051 0.000 1.110 40 M CA -0.239 55.034 55.300 -0.045 0.000 1.173 40 M CB 0.229 32.697 32.600 -0.220 0.000 1.458 40 M HN 0.740 nan 8.290 nan 0.000 0.458 41 D N 0.868 121.345 120.400 0.129 0.000 2.371 41 D HA 0.023 4.662 4.640 -0.001 0.000 0.242 41 D C 0.754 177.193 176.300 0.232 0.000 1.218 41 D CA -0.006 54.099 54.000 0.174 0.000 0.945 41 D CB 0.752 41.699 40.800 0.244 0.000 1.137 41 D HN 0.723 nan 8.370 nan 0.000 0.464 42 S N -0.088 115.726 115.700 0.191 0.000 2.447 42 S HA -0.192 4.277 4.470 -0.001 0.000 0.233 42 S C 1.878 176.580 174.600 0.169 0.000 1.006 42 S CA 1.159 59.467 58.200 0.179 0.000 0.957 42 S CB -0.670 62.587 63.200 0.095 0.000 0.773 42 S HN 0.589 nan 8.310 nan 0.000 0.507 43 S N 0.493 116.320 115.700 0.211 0.000 2.489 43 S HA 0.002 4.471 4.470 -0.001 0.000 0.228 43 S C 0.740 175.477 174.600 0.228 0.000 0.995 43 S CA 0.623 58.937 58.200 0.189 0.000 0.934 43 S CB -1.098 62.275 63.200 0.288 0.000 0.771 43 S HN 0.782 nan 8.310 nan 0.000 0.522 44 H N -1.535 117.585 119.070 0.082 0.000 3.237 44 H HA -0.121 4.435 4.556 -0.001 0.000 0.231 44 H C 0.504 175.846 175.328 0.023 0.000 1.148 44 H CA 0.430 56.507 56.048 0.050 0.000 1.155 44 H CB -1.759 28.026 29.762 0.039 0.000 1.210 44 H HN 0.374 nan 8.280 nan 0.000 0.317 45 V N 0.166 120.128 119.914 0.079 0.000 3.052 45 V HA -0.028 4.091 4.120 -0.001 0.000 0.254 45 V C 1.220 177.265 176.094 -0.082 0.000 1.100 45 V CA 1.513 63.757 62.300 -0.093 0.000 1.112 45 V CB 0.613 32.194 31.823 -0.403 0.000 0.738 45 V HN 0.523 nan 8.190 nan 0.000 0.469 46 S N -0.844 114.870 115.700 0.023 0.000 2.685 46 S HA 0.786 5.255 4.470 -0.001 0.000 0.282 46 S C -1.241 173.461 174.600 0.171 0.000 1.159 46 S CA -0.678 57.631 58.200 0.181 0.000 0.833 46 S CB 2.684 66.129 63.200 0.409 0.000 1.151 46 S HN 0.102 nan 8.310 nan 0.000 0.485 47 L N 1.141 122.481 121.223 0.195 0.000 2.482 47 L HA 0.803 5.143 4.340 -0.001 0.000 0.263 47 L C -1.840 175.100 176.870 0.116 0.000 0.957 47 L CA -0.624 54.276 54.840 0.099 0.000 0.836 47 L CB 1.983 44.035 42.059 -0.013 0.000 1.324 47 L HN 0.744 nan 8.230 nan 0.000 0.406 48 V N 3.398 123.319 119.914 0.013 0.000 2.715 48 V HA 0.623 4.742 4.120 -0.001 0.000 0.310 48 V C -0.751 175.265 176.094 -0.129 0.000 1.054 48 V CA -0.575 61.642 62.300 -0.139 0.000 0.928 48 V CB 1.697 33.386 31.823 -0.224 0.000 1.007 48 V HN 0.720 nan 8.190 nan 0.000 0.437 49 Q N 3.226 122.940 119.800 -0.143 0.000 2.274 49 Q HA 0.491 4.830 4.340 -0.001 0.000 0.268 49 Q C -2.138 173.806 176.000 -0.093 0.000 1.015 49 Q CA -0.635 55.122 55.803 -0.076 0.000 0.775 49 Q CB 2.247 31.026 28.738 0.069 0.000 1.256 49 Q HN 0.703 nan 8.270 nan 0.000 0.442 50 L N 3.056 124.177 121.223 -0.169 0.000 2.322 50 L HA 0.650 4.989 4.340 -0.001 0.000 0.281 50 L C -1.106 175.624 176.870 -0.233 0.000 1.014 50 L CA 0.208 54.922 54.840 -0.210 0.000 0.815 50 L CB 2.141 44.029 42.059 -0.285 0.000 1.247 50 L HN 0.489 nan 8.230 nan 0.000 0.421 51 T N 6.568 120.900 114.554 -0.369 0.000 2.840 51 T HA 0.616 4.965 4.350 -0.001 0.000 0.287 51 T C -0.740 173.811 174.700 -0.247 0.000 0.991 51 T CA -0.217 61.664 62.100 -0.364 0.000 0.964 51 T CB 0.791 69.286 68.868 -0.623 0.000 0.954 51 T HN 0.459 nan 8.240 nan 0.000 0.438 52 L N 3.723 124.912 121.223 -0.058 0.000 2.372 52 L HA 0.526 4.866 4.340 -0.001 0.000 0.273 52 L C 0.463 177.402 176.870 0.115 0.000 0.989 52 L CA -0.887 53.978 54.840 0.042 0.000 0.841 52 L CB 1.539 43.726 42.059 0.213 0.000 1.225 52 L HN 0.350 nan 8.230 nan 0.000 0.414 53 R N 0.656 121.169 120.500 0.021 0.000 2.594 53 R HA 0.103 4.442 4.340 -0.001 0.000 0.272 53 R C 1.339 177.662 176.300 0.038 0.000 1.074 53 R CA 0.228 56.328 56.100 0.001 0.000 1.105 53 R CB 1.117 31.398 30.300 -0.032 0.000 1.008 53 R HN 0.794 nan 8.270 nan 0.000 0.472 54 S N 1.462 117.053 115.700 -0.183 0.000 2.382 54 S HA -0.186 4.284 4.470 -0.001 0.000 0.228 54 S C 1.477 176.055 174.600 -0.037 0.000 1.027 54 S CA 1.316 59.230 58.200 -0.476 0.000 0.991 54 S CB -0.160 62.506 63.200 -0.890 0.000 0.823 54 S HN 0.795 nan 8.310 nan 0.000 0.469 55 E N 2.006 122.194 120.200 -0.020 0.000 2.472 55 E HA -0.012 4.337 4.350 -0.001 0.000 0.200 55 E C 1.816 178.439 176.600 0.039 0.000 1.046 55 E CA 0.993 57.411 56.400 0.029 0.000 0.871 55 E CB -0.930 28.774 29.700 0.007 0.000 0.806 55 E HN 0.627 nan 8.360 nan 0.000 0.533 56 G N 0.448 109.258 108.800 0.017 0.000 2.511 56 G HA2 -0.035 3.924 3.960 -0.001 0.000 0.217 56 G HA3 -0.035 3.924 3.960 -0.001 0.000 0.217 56 G C 0.282 175.096 174.900 -0.144 0.000 1.133 56 G CA -0.211 44.831 45.100 -0.096 0.000 0.792 56 G HN 0.128 nan 8.290 nan 0.000 0.539 57 F N 1.008 120.990 119.950 0.053 0.000 2.375 57 F HA 0.281 4.810 4.527 0.004 0.000 0.333 57 F C 1.292 177.146 175.800 0.091 0.000 1.104 57 F CA -0.762 57.305 58.000 0.111 0.000 1.149 57 F CB 1.206 40.353 39.000 0.246 0.000 1.190 57 F HN -0.025 nan 8.300 nan 0.000 0.533 58 D N 0.126 120.677 120.400 0.252 0.000 2.117 58 D HA -0.083 4.556 4.640 -0.001 0.000 0.198 58 D C 0.846 177.242 176.300 0.160 0.000 0.982 58 D CA 1.590 55.686 54.000 0.159 0.000 0.828 58 D CB -0.014 40.850 40.800 0.106 0.000 0.967 58 D HN 0.542 nan 8.370 nan 0.000 0.464 59 T N -2.577 112.084 114.554 0.179 0.000 2.863 59 T HA 0.504 4.854 4.350 -0.001 0.000 0.285 59 T C -1.168 173.637 174.700 0.175 0.000 1.009 59 T CA -0.856 61.325 62.100 0.135 0.000 0.989 59 T CB 2.425 71.322 68.868 0.047 0.000 1.004 59 T HN 0.026 nan 8.240 nan 0.000 0.455 60 Y N 1.564 121.867 120.300 0.005 0.000 2.362 60 Y HA 0.590 5.141 4.550 0.002 0.000 0.326 60 Y C -0.563 175.317 175.900 -0.033 0.000 1.083 60 Y CA -0.893 57.175 58.100 -0.053 0.000 1.073 60 Y CB 1.558 40.018 38.460 0.001 0.000 1.211 60 Y HN 1.011 nan 8.280 nan 0.000 0.433 61 R N 5.325 125.603 120.500 -0.370 0.000 2.621 61 R HA 0.793 5.133 4.340 -0.001 0.000 0.292 61 R C -2.110 174.076 176.300 -0.191 0.000 0.969 61 R CA -0.539 55.456 56.100 -0.174 0.000 0.887 61 R CB 1.565 31.785 30.300 -0.133 0.000 1.180 61 R HN 0.775 nan 8.270 nan 0.000 0.450 62 C N 5.253 124.561 119.300 0.014 0.000 2.892 62 C HA 0.328 4.787 4.460 -0.001 0.000 0.360 62 C C 0.211 175.244 174.990 0.073 0.000 1.054 62 C CA -0.626 58.444 59.018 0.086 0.000 1.326 62 C CB 0.836 28.665 27.740 0.148 0.000 1.806 62 C HN 0.992 nan 8.230 nan 0.000 0.490 63 D N 2.024 122.452 120.400 0.047 0.000 2.234 63 D HA 0.050 4.690 4.640 -0.001 0.000 0.205 63 D C 0.824 177.142 176.300 0.030 0.000 0.962 63 D CA 0.981 55.002 54.000 0.034 0.000 0.855 63 D CB 0.362 41.175 40.800 0.021 0.000 0.951 63 D HN 0.594 nan 8.370 nan 0.000 0.500 64 R N 0.280 120.796 120.500 0.027 0.000 2.604 64 R HA 0.245 4.584 4.340 -0.001 0.000 0.281 64 R C -0.900 175.401 176.300 0.002 0.000 1.020 64 R CA -0.588 55.521 56.100 0.015 0.000 0.899 64 R CB 1.884 32.190 30.300 0.010 0.000 1.205 64 R HN -0.090 nan 8.270 nan 0.000 0.450 65 N N 2.866 121.564 118.700 -0.003 0.000 2.357 65 N HA 0.007 4.747 4.740 -0.001 0.000 0.257 65 N C -0.994 174.496 175.510 -0.033 0.000 1.250 65 N CA 0.203 53.241 53.050 -0.020 0.000 0.862 65 N CB 0.411 38.891 38.487 -0.012 0.000 1.066 65 N HN 0.059 nan 8.380 nan 0.000 0.468 66 L N 1.282 122.465 121.223 -0.066 0.000 2.370 66 L HA 0.663 5.003 4.340 -0.001 0.000 0.266 66 L C -0.176 176.663 176.870 -0.053 0.000 1.002 66 L CA -1.114 53.689 54.840 -0.061 0.000 0.818 66 L CB 1.387 43.392 42.059 -0.091 0.000 1.325 66 L HN 0.456 nan 8.230 nan 0.000 0.418 67 A N 3.103 125.910 122.820 -0.021 0.000 2.328 67 A HA 0.803 5.122 4.320 -0.001 0.000 0.318 67 A C -0.540 177.061 177.584 0.028 0.000 1.347 67 A CA -0.364 51.677 52.037 0.006 0.000 0.842 67 A CB 0.290 19.294 19.000 0.006 0.000 1.148 67 A HN 0.698 nan 8.150 nan 0.000 0.499 68 M N 2.929 122.566 119.600 0.063 0.000 2.061 68 M HA 0.339 4.818 4.480 -0.001 0.000 0.346 68 M C 0.708 177.090 176.300 0.137 0.000 1.112 68 M CA -0.234 55.108 55.300 0.070 0.000 1.021 68 M CB 1.600 34.219 32.600 0.032 0.000 1.530 68 M HN 0.749 nan 8.290 nan 0.000 0.437 69 G N 3.021 111.878 108.800 0.096 0.000 2.358 69 G HA2 0.463 4.423 3.960 -0.001 0.000 0.273 69 G HA3 0.463 4.423 3.960 -0.001 0.000 0.273 69 G C -0.635 174.333 174.900 0.113 0.000 1.215 69 G CA -0.262 44.906 45.100 0.113 0.000 0.910 69 G HN 0.540 nan 8.290 nan 0.000 0.467 70 V N 3.734 123.754 119.914 0.176 0.000 2.588 70 V HA 0.258 4.377 4.120 -0.001 0.000 0.304 70 V C -0.241 175.943 176.094 0.150 0.000 1.042 70 V CA -1.377 61.009 62.300 0.144 0.000 0.877 70 V CB 1.913 33.830 31.823 0.156 0.000 0.996 70 V HN 0.791 nan 8.190 nan 0.000 0.425 71 N N 4.180 122.936 118.700 0.092 0.000 2.411 71 N HA 0.238 4.977 4.740 -0.001 0.000 0.259 71 N C 0.692 176.260 175.510 0.096 0.000 1.103 71 N CA -0.014 53.086 53.050 0.084 0.000 0.954 71 N CB 1.324 39.843 38.487 0.054 0.000 1.085 71 N HN 0.668 nan 8.380 nan 0.000 0.485 72 L N 2.503 123.799 121.223 0.121 0.000 2.217 72 L HA -0.067 4.273 4.340 -0.001 0.000 0.211 72 L C 2.021 178.945 176.870 0.090 0.000 1.107 72 L CA 0.767 55.693 54.840 0.142 0.000 0.783 72 L CB -0.321 41.837 42.059 0.165 0.000 0.919 72 L HN 0.489 nan 8.230 nan 0.000 0.442 73 T N -0.817 113.775 114.554 0.064 0.000 2.708 73 T HA -0.152 4.197 4.350 -0.001 0.000 0.266 73 T C 2.172 176.892 174.700 0.033 0.000 1.037 73 T CA 1.750 63.876 62.100 0.043 0.000 1.146 73 T CB -0.085 68.804 68.868 0.035 0.000 0.865 73 T HN 0.278 nan 8.240 nan 0.000 0.435 74 S N 1.243 116.962 115.700 0.032 0.000 2.356 74 S HA -0.039 4.431 4.470 -0.001 0.000 0.223 74 S C 2.056 176.660 174.600 0.007 0.000 1.032 74 S CA 1.169 59.380 58.200 0.018 0.000 1.005 74 S CB -0.424 62.788 63.200 0.020 0.000 0.867 74 S HN 0.410 nan 8.310 nan 0.000 0.449 75 M N 1.244 120.853 119.600 0.015 0.000 2.149 75 M HA -0.137 4.343 4.480 -0.001 0.000 0.261 75 M C 2.301 178.605 176.300 0.006 0.000 1.064 75 M CA 1.397 56.694 55.300 -0.004 0.000 1.102 75 M CB -0.272 32.319 32.600 -0.016 0.000 1.369 75 M HN 0.333 nan 8.290 nan 0.000 0.408 76 S N 0.413 116.129 115.700 0.027 0.000 2.353 76 S HA -0.207 4.263 4.470 -0.001 0.000 0.222 76 S C 1.746 176.339 174.600 -0.013 0.000 1.035 76 S CA 1.832 60.043 58.200 0.018 0.000 1.025 76 S CB -0.190 63.029 63.200 0.031 0.000 0.902 76 S HN 0.531 nan 8.310 nan 0.000 0.440 77 K N 0.362 120.754 120.400 -0.014 0.000 2.044 77 K HA -0.117 4.202 4.320 -0.001 0.000 0.210 77 K C 2.067 178.617 176.600 -0.084 0.000 1.049 77 K CA 1.870 58.138 56.287 -0.033 0.000 0.927 77 K CB -0.436 32.054 32.500 -0.017 0.000 0.713 77 K HN 0.444 nan 8.250 nan 0.000 0.443 78 I N 1.030 121.538 120.570 -0.103 0.000 2.179 78 I HA -0.283 3.886 4.170 -0.001 0.000 0.242 78 I C 2.135 178.180 176.117 -0.119 0.000 1.088 78 I CA 1.207 62.373 61.300 -0.224 0.000 1.357 78 I CB -0.178 37.722 38.000 -0.166 0.000 1.051 78 I HN 0.125 nan 8.210 nan 0.000 0.409 79 L N 0.315 121.513 121.223 -0.043 0.000 2.362 79 L HA -0.146 4.193 4.340 -0.001 0.000 0.219 79 L C 2.359 179.130 176.870 -0.165 0.000 1.134 79 L CA 0.669 55.450 54.840 -0.098 0.000 0.807 79 L CB -0.432 41.590 42.059 -0.063 0.000 0.927 79 L HN 0.149 nan 8.230 nan 0.000 0.447 80 K N -0.295 120.042 120.400 -0.106 0.000 2.211 80 K HA -0.062 4.258 4.320 -0.001 0.000 0.203 80 K C 1.655 178.204 176.600 -0.085 0.000 1.050 80 K CA 0.928 57.165 56.287 -0.084 0.000 0.945 80 K CB -0.498 31.972 32.500 -0.049 0.000 0.732 80 K HN 0.382 nan 8.250 nan 0.000 0.451 81 C N 1.376 120.622 119.300 -0.090 0.000 2.509 81 C HA 0.347 4.806 4.460 -0.001 0.000 0.301 81 C C 1.027 176.044 174.990 0.045 0.000 1.317 81 C CA -0.862 58.162 59.018 0.009 0.000 1.667 81 C CB -1.646 26.084 27.740 -0.016 0.000 1.717 81 C HN 0.197 nan 8.230 nan 0.000 0.595 82 A N 0.537 123.201 122.820 -0.261 0.000 2.331 82 A HA 0.693 5.013 4.320 -0.001 0.000 0.320 82 A C 0.451 177.888 177.584 -0.244 0.000 1.138 82 A CA 0.008 51.750 52.037 -0.492 0.000 0.790 82 A CB 0.422 18.686 19.000 -1.225 0.000 1.206 82 A HN 0.449 nan 8.150 nan 0.000 0.470 83 G N 0.405 109.121 108.800 -0.141 0.000 2.572 83 G HA2 0.268 4.228 3.960 -0.001 0.000 0.261 83 G HA3 0.268 4.228 3.960 -0.001 0.000 0.261 83 G C 0.474 175.314 174.900 -0.100 0.000 1.197 83 G CA -0.486 44.564 45.100 -0.083 0.000 0.870 83 G HN 0.751 nan 8.290 nan 0.000 0.548 84 N N -0.199 118.462 118.700 -0.065 0.000 2.381 84 N HA -0.086 4.653 4.740 -0.001 0.000 0.182 84 N C 1.427 176.910 175.510 -0.046 0.000 1.025 84 N CA 0.985 54.000 53.050 -0.058 0.000 0.888 84 N CB 0.353 38.817 38.487 -0.038 0.000 0.965 84 N HN 0.583 nan 8.380 nan 0.000 0.438 85 E N 0.277 120.456 120.200 -0.034 0.000 2.474 85 E HA 0.075 4.425 4.350 -0.001 0.000 0.195 85 E C -0.585 176.007 176.600 -0.013 0.000 1.039 85 E CA -0.099 56.290 56.400 -0.019 0.000 0.881 85 E CB 0.219 29.915 29.700 -0.008 0.000 0.970 85 E HN 0.174 nan 8.360 nan 0.000 0.486 86 D N 0.599 120.981 120.400 -0.029 0.000 2.424 86 D HA 0.066 4.706 4.640 -0.001 0.000 0.244 86 D C 0.048 176.355 176.300 0.011 0.000 1.134 86 D CA 0.080 54.076 54.000 -0.007 0.000 0.881 86 D CB 0.665 41.436 40.800 -0.048 0.000 1.191 86 D HN 0.045 nan 8.370 nan 0.000 0.445 87 I N 2.733 123.335 120.570 0.052 0.000 2.471 87 I HA 0.141 4.310 4.170 -0.001 0.000 0.286 87 I C 0.363 176.560 176.117 0.135 0.000 1.079 87 I CA 0.010 61.354 61.300 0.074 0.000 1.398 87 I CB 0.368 38.409 38.000 0.068 0.000 1.403 87 I HN 0.083 nan 8.210 nan 0.000 0.530 88 I N 5.582 126.242 120.570 0.148 0.000 2.433 88 I HA 0.347 4.516 4.170 -0.001 0.000 0.292 88 I C -0.381 175.846 176.117 0.183 0.000 1.001 88 I CA -0.384 61.062 61.300 0.243 0.000 1.119 88 I CB 1.991 40.126 38.000 0.225 0.000 1.289 88 I HN 0.479 nan 8.210 nan 0.000 0.438 89 T N 6.805 121.444 114.554 0.141 0.000 2.792 89 T HA 0.553 4.903 4.350 -0.001 0.000 0.280 89 T C -0.252 174.439 174.700 -0.014 0.000 0.990 89 T CA -0.524 61.595 62.100 0.032 0.000 0.960 89 T CB 1.226 70.082 68.868 -0.021 0.000 0.939 89 T HN 0.265 nan 8.240 nan 0.000 0.439 90 L N 3.419 124.584 121.223 -0.096 0.000 2.307 90 L HA 0.664 5.003 4.340 -0.001 0.000 0.282 90 L C 0.457 177.095 176.870 -0.386 0.000 1.051 90 L CA -0.761 53.988 54.840 -0.152 0.000 0.804 90 L CB 1.178 43.205 42.059 -0.052 0.000 1.197 90 L HN 0.374 nan 8.230 nan 0.000 0.431 91 R N 2.349 122.701 120.500 -0.248 0.000 2.564 91 R HA 0.818 5.157 4.340 -0.001 0.000 0.284 91 R C -1.723 174.532 176.300 -0.075 0.000 1.031 91 R CA -0.510 55.431 56.100 -0.266 0.000 0.904 91 R CB 2.351 32.533 30.300 -0.197 0.000 1.199 91 R HN 0.787 nan 8.270 nan 0.000 0.443 92 A N 3.434 126.258 122.820 0.006 0.000 2.513 92 A HA 0.320 4.639 4.320 -0.001 0.000 0.296 92 A C -0.925 176.705 177.584 0.077 0.000 1.052 92 A CA -0.800 51.289 52.037 0.088 0.000 0.714 92 A CB 1.285 20.395 19.000 0.185 0.000 1.279 92 A HN 0.780 nan 8.150 nan 0.000 0.397 93 E N 0.754 120.971 120.200 0.029 0.000 2.468 93 E HA -0.022 4.327 4.350 -0.001 0.000 0.263 93 E C -0.178 176.442 176.600 0.033 0.000 1.192 93 E CA -0.056 56.356 56.400 0.021 0.000 1.016 93 E CB 0.633 30.336 29.700 0.005 0.000 0.980 93 E HN 0.609 nan 8.360 nan 0.000 0.467 94 D N 0.764 121.177 120.400 0.022 0.000 2.312 94 D HA -0.095 4.544 4.640 -0.001 0.000 0.211 94 D C 0.296 176.601 176.300 0.009 0.000 0.964 94 D CA 0.867 54.877 54.000 0.017 0.000 0.877 94 D CB -0.156 40.651 40.800 0.011 0.000 0.924 94 D HN 0.334 nan 8.370 nan 0.000 0.515 95 N N 0.185 118.889 118.700 0.007 0.000 2.696 95 N HA 0.282 5.022 4.740 -0.001 0.000 0.308 95 N C -0.782 174.731 175.510 0.005 0.000 1.915 95 N CA -0.541 52.511 53.050 0.004 0.000 0.906 95 N CB 0.263 38.751 38.487 0.002 0.000 1.284 95 N HN -0.178 nan 8.380 nan 0.000 0.488 96 A N 0.079 122.903 122.820 0.007 0.000 2.409 96 A HA 0.319 4.638 4.320 -0.001 0.000 0.267 96 A C 0.273 177.860 177.584 0.005 0.000 1.127 96 A CA -0.303 51.739 52.037 0.008 0.000 0.795 96 A CB 0.454 19.464 19.000 0.016 0.000 1.061 96 A HN 0.287 nan 8.150 nan 0.000 0.502 97 D N 0.349 120.750 120.400 0.002 0.000 2.355 97 D HA 0.099 4.739 4.640 -0.001 0.000 0.206 97 D C 0.751 177.051 176.300 -0.001 0.000 1.010 97 D CA 1.751 55.752 54.000 0.001 0.000 0.875 97 D CB 0.470 41.270 40.800 -0.000 0.000 0.966 97 D HN 0.719 nan 8.370 nan 0.000 0.512 98 T N -1.771 112.781 114.554 -0.004 0.000 2.903 98 T HA 0.551 4.900 4.350 -0.001 0.000 0.299 98 T C -0.995 173.698 174.700 -0.011 0.000 1.093 98 T CA -0.998 61.096 62.100 -0.009 0.000 1.002 98 T CB 2.112 70.972 68.868 -0.012 0.000 1.127 98 T HN -0.123 nan 8.240 nan 0.000 0.488 99 L N 2.398 123.608 121.223 -0.022 0.000 2.287 99 L HA 0.803 5.143 4.340 -0.001 0.000 0.287 99 L C 0.133 176.982 176.870 -0.035 0.000 1.022 99 L CA -0.643 54.182 54.840 -0.026 0.000 0.814 99 L CB 0.516 42.539 42.059 -0.060 0.000 1.217 99 L HN 1.068 nan 8.230 nan 0.000 0.420 100 A N 5.766 128.560 122.820 -0.043 0.000 2.363 100 A HA 0.690 5.009 4.320 -0.001 0.000 0.270 100 A C -1.030 176.507 177.584 -0.078 0.000 1.121 100 A CA -0.292 51.705 52.037 -0.067 0.000 0.800 100 A CB 0.106 19.056 19.000 -0.083 0.000 1.052 100 A HN 0.652 nan 8.150 nan 0.000 0.493 101 L N 2.569 123.730 121.223 -0.103 0.000 2.409 101 L HA 0.552 4.891 4.340 -0.001 0.000 0.272 101 L C -0.613 176.061 176.870 -0.326 0.000 0.980 101 L CA -0.327 54.433 54.840 -0.134 0.000 0.826 101 L CB 2.025 44.038 42.059 -0.076 0.000 1.268 101 L HN 0.376 nan 8.230 nan 0.000 0.407 102 V N 3.107 122.889 119.914 -0.220 0.000 2.487 102 V HA 0.531 4.650 4.120 -0.001 0.000 0.298 102 V C -0.897 175.225 176.094 0.047 0.000 1.028 102 V CA -0.459 61.717 62.300 -0.207 0.000 0.860 102 V CB 1.562 33.331 31.823 -0.091 0.000 0.991 102 V HN 0.362 nan 8.190 nan 0.000 0.427 103 F N 2.245 122.242 119.950 0.078 0.000 2.388 103 F HA 0.542 5.069 4.527 -0.000 0.000 0.358 103 F C 0.578 176.405 175.800 0.044 0.000 1.122 103 F CA -1.725 56.317 58.000 0.070 0.000 1.056 103 F CB 1.169 40.232 39.000 0.106 0.000 1.155 103 F HN 0.482 nan 8.300 nan 0.000 0.461 104 E N 2.211 122.538 120.200 0.212 0.000 2.055 104 E HA 0.574 4.923 4.350 -0.001 0.000 0.274 104 E C -0.203 176.455 176.600 0.098 0.000 0.949 104 E CA -0.746 55.725 56.400 0.119 0.000 0.775 104 E CB 1.432 31.178 29.700 0.077 0.000 1.097 104 E HN 0.696 nan 8.360 nan 0.000 0.404 105 A N 5.306 128.179 122.820 0.088 0.000 2.547 105 A HA 0.074 4.393 4.320 -0.001 0.000 0.233 105 A C -1.271 176.336 177.584 0.039 0.000 1.067 105 A CA -0.798 51.274 52.037 0.058 0.000 0.763 105 A CB -0.012 19.020 19.000 0.054 0.000 1.007 105 A HN 0.478 nan 8.150 nan 0.000 0.506 106 P HA -0.095 nan 4.420 nan 0.000 0.211 106 P C 0.608 177.919 177.300 0.018 0.000 1.188 106 P CA 1.255 64.367 63.100 0.021 0.000 0.904 106 P CB -0.315 31.393 31.700 0.014 0.000 0.765 107 N N -0.371 118.338 118.700 0.016 0.000 2.314 107 N HA -0.167 4.572 4.740 -0.001 0.000 0.191 107 N C 1.051 176.570 175.510 0.016 0.000 1.007 107 N CA 0.961 54.019 53.050 0.014 0.000 0.883 107 N CB -0.647 37.849 38.487 0.014 0.000 0.969 107 N HN 0.311 nan 8.380 nan 0.000 0.441 108 Q N -1.585 118.227 119.800 0.020 0.000 0.433 108 Q HA -0.244 4.095 4.340 -0.001 0.000 0.262 108 Q C -0.520 175.491 176.000 0.019 0.000 1.088 108 Q CA 0.877 56.692 55.803 0.020 0.000 0.343 108 Q CB -0.982 27.765 28.738 0.015 0.000 5.461 108 Q HN 0.449 nan 8.270 nan 0.000 0.303 109 E N -0.888 119.321 120.200 0.015 0.000 3.496 109 E HA -0.235 4.114 4.350 -0.001 0.000 0.300 109 E C -0.404 176.205 176.600 0.015 0.000 0.877 109 E CA 1.628 58.035 56.400 0.012 0.000 1.050 109 E CB -0.465 29.240 29.700 0.010 0.000 1.532 109 E HN 0.290 nan 8.360 nan 0.000 0.447 110 K N 0.716 121.130 120.400 0.023 0.000 2.578 110 K HA 0.491 4.810 4.320 -0.001 0.000 0.250 110 K C -1.518 175.106 176.600 0.040 0.000 0.955 110 K CA -0.562 55.744 56.287 0.031 0.000 0.825 110 K CB 1.589 34.115 32.500 0.043 0.000 1.151 110 K HN -0.059 nan 8.250 nan 0.000 0.432 111 V N 2.457 122.385 119.914 0.023 0.000 2.577 111 V HA 0.416 4.535 4.120 -0.001 0.000 0.303 111 V C -0.741 175.343 176.094 -0.016 0.000 1.042 111 V CA -0.839 61.472 62.300 0.018 0.000 0.872 111 V CB 1.969 33.787 31.823 -0.009 0.000 0.998 111 V HN 0.784 nan 8.190 nan 0.000 0.423 112 S N 2.933 118.628 115.700 -0.008 0.000 2.482 112 S HA 0.747 5.216 4.470 -0.001 0.000 0.303 112 S C -1.180 173.238 174.600 -0.304 0.000 1.091 112 S CA -0.870 57.251 58.200 -0.132 0.000 1.057 112 S CB 1.536 64.796 63.200 0.099 0.000 1.031 112 S HN 0.888 nan 8.310 nan 0.000 0.485 113 D N 0.758 120.878 120.400 -0.467 0.000 2.646 113 D HA 0.564 5.203 4.640 -0.001 0.000 0.245 113 D C -1.413 174.494 176.300 -0.655 0.000 1.099 113 D CA -0.402 53.328 54.000 -0.450 0.000 0.849 113 D CB 0.802 41.439 40.800 -0.271 0.000 1.448 113 D HN 0.403 nan 8.370 nan 0.000 0.489 114 Y N 0.058 120.173 120.300 -0.308 0.000 2.462 114 Y HA 0.458 5.008 4.550 -0.001 0.000 0.346 114 Y C -0.238 175.565 175.900 -0.163 0.000 0.976 114 Y CA -1.057 56.913 58.100 -0.216 0.000 1.044 114 Y CB 2.386 40.704 38.460 -0.237 0.000 1.230 114 Y HN 0.373 nan 8.280 nan 0.000 0.455 115 E N 3.920 124.143 120.200 0.040 0.000 2.220 115 E HA 0.411 4.761 4.350 -0.001 0.000 0.256 115 E C -1.520 175.094 176.600 0.023 0.000 0.881 115 E CA -0.669 55.731 56.400 0.001 0.000 0.766 115 E CB 1.057 30.741 29.700 -0.028 0.000 1.187 115 E HN 0.708 nan 8.360 nan 0.000 0.419 116 M N 4.551 124.156 119.600 0.008 0.000 2.149 116 M HA 0.379 4.858 4.480 -0.001 0.000 0.342 116 M C -0.910 175.387 176.300 -0.004 0.000 1.068 116 M CA -0.619 54.684 55.300 0.004 0.000 0.991 116 M CB 0.770 33.361 32.600 -0.015 0.000 1.596 116 M HN 0.319 nan 8.290 nan 0.000 0.439 117 K N 4.860 125.262 120.400 0.003 0.000 2.472 117 K HA 0.181 4.501 4.320 -0.001 0.000 0.280 117 K C -0.705 175.897 176.600 0.003 0.000 1.028 117 K CA 0.172 56.461 56.287 0.003 0.000 1.045 117 K CB 0.283 32.788 32.500 0.009 0.000 0.902 117 K HN 0.670 nan 8.250 nan 0.000 0.478 118 L N 3.847 125.072 121.223 0.003 0.000 2.454 118 L HA 0.440 4.780 4.340 -0.001 0.000 0.256 118 L C 0.391 177.272 176.870 0.019 0.000 1.136 118 L CA -0.694 54.152 54.840 0.009 0.000 0.804 118 L CB 0.657 42.720 42.059 0.007 0.000 1.181 118 L HN 0.637 nan 8.230 nan 0.000 0.469 119 M N -1.397 118.221 119.600 0.030 0.000 2.690 119 M HA 0.524 5.003 4.480 -0.001 0.000 0.302 119 M C -1.479 174.841 176.300 0.034 0.000 1.234 119 M CA -0.935 54.384 55.300 0.032 0.000 0.853 119 M CB 2.014 34.636 32.600 0.037 0.000 1.748 119 M HN 0.212 nan 8.290 nan 0.000 0.469 120 D N 2.893 123.311 120.400 0.028 0.000 2.317 120 D HA 0.523 5.163 4.640 -0.001 0.000 0.252 120 D C -0.985 175.334 176.300 0.031 0.000 1.174 120 D CA 0.174 54.190 54.000 0.027 0.000 0.866 120 D CB 1.185 41.998 40.800 0.021 0.000 1.127 120 D HN 0.494 nan 8.370 nan 0.000 0.467 121 L N 1.918 123.161 121.223 0.033 0.000 2.365 121 L HA 0.371 4.710 4.340 -0.001 0.000 0.273 121 L C 0.136 177.021 176.870 0.024 0.000 1.000 121 L CA -0.730 54.129 54.840 0.033 0.000 0.819 121 L CB 2.435 44.519 42.059 0.041 0.000 1.284 121 L HN 0.110 nan 8.230 nan 0.000 0.418 122 D N 2.575 122.988 120.400 0.022 0.000 2.462 122 D HA 0.314 4.953 4.640 -0.001 0.000 0.249 122 D C -1.249 175.061 176.300 0.016 0.000 1.117 122 D CA 0.080 54.090 54.000 0.016 0.000 0.900 122 D CB 2.186 42.995 40.800 0.015 0.000 1.039 122 D HN 0.159 nan 8.370 nan 0.000 0.516 123 V N 2.336 122.256 119.914 0.010 0.000 2.881 123 V HA 0.374 4.494 4.120 -0.001 0.000 0.316 123 V C -0.453 175.636 176.094 -0.007 0.000 1.070 123 V CA -0.643 61.660 62.300 0.004 0.000 0.976 123 V CB 2.213 34.035 31.823 -0.002 0.000 1.038 123 V HN 0.389 nan 8.190 nan 0.000 0.446 124 E N 3.588 123.780 120.200 -0.013 0.000 2.103 124 E HA 0.291 4.640 4.350 -0.001 0.000 0.254 124 E C -0.954 175.623 176.600 -0.039 0.000 0.940 124 E CA -0.629 55.759 56.400 -0.020 0.000 0.771 124 E CB 0.965 30.658 29.700 -0.012 0.000 1.153 124 E HN 0.688 nan 8.360 nan 0.000 0.428 125 Q N 3.105 122.880 119.800 -0.042 0.000 2.359 125 Q HA 0.188 4.528 4.340 -0.001 0.000 0.249 125 Q C -0.536 175.427 176.000 -0.060 0.000 1.181 125 Q CA 0.139 55.906 55.803 -0.059 0.000 0.897 125 Q CB 0.254 28.957 28.738 -0.058 0.000 1.424 125 Q HN 0.532 nan 8.270 nan 0.000 0.478 126 L N 0.476 121.656 121.223 -0.071 0.000 2.475 126 L HA 0.441 4.781 4.340 -0.001 0.000 0.253 126 L C 1.090 177.909 176.870 -0.085 0.000 1.198 126 L CA -0.034 54.765 54.840 -0.069 0.000 0.814 126 L CB 0.579 42.598 42.059 -0.067 0.000 1.134 126 L HN 0.567 nan 8.230 nan 0.000 0.478 127 G N 0.741 109.495 108.800 -0.077 0.000 2.415 127 G HA2 0.505 4.465 3.960 -0.001 0.000 0.269 127 G HA3 0.505 4.465 3.960 -0.001 0.000 0.269 127 G C -0.459 174.372 174.900 -0.115 0.000 1.209 127 G CA -0.566 44.484 45.100 -0.083 0.000 0.835 127 G HN 0.439 nan 8.290 nan 0.000 0.534 128 I N 3.176 123.663 120.570 -0.139 0.000 2.352 128 I HA 0.197 4.366 4.170 -0.001 0.000 0.290 128 I C -1.622 174.440 176.117 -0.091 0.000 1.036 128 I CA -1.571 59.619 61.300 -0.183 0.000 1.336 128 I CB 1.485 39.318 38.000 -0.278 0.000 1.407 128 I HN 0.288 nan 8.210 nan 0.000 0.497 129 P HA 0.177 nan 4.420 nan 0.000 0.282 129 P C -0.617 176.678 177.300 -0.008 0.000 1.262 129 P CA -0.484 62.595 63.100 -0.036 0.000 0.773 129 P CB 0.654 32.332 31.700 -0.037 0.000 0.879 130 E N 3.240 123.439 120.200 -0.002 0.000 2.292 130 E HA 0.026 4.375 4.350 -0.001 0.000 0.265 130 E C 0.297 176.882 176.600 -0.025 0.000 1.093 130 E CA 0.327 56.737 56.400 0.018 0.000 0.922 130 E CB 0.529 30.237 29.700 0.013 0.000 1.001 130 E HN 0.413 nan 8.360 nan 0.000 0.444 131 Q N 1.709 121.475 119.800 -0.058 0.000 2.207 131 Q HA 0.359 4.699 4.340 -0.001 0.000 0.237 131 Q C 0.079 175.859 176.000 -0.367 0.000 0.998 131 Q CA -0.547 55.105 55.803 -0.251 0.000 0.951 131 Q CB 1.282 29.759 28.738 -0.435 0.000 1.213 131 Q HN 0.409 nan 8.270 nan 0.000 0.499 132 E N 0.623 120.532 120.200 -0.485 0.000 2.227 132 E HA 0.413 4.763 4.350 -0.001 0.000 0.268 132 E C -1.038 175.183 176.600 -0.632 0.000 0.907 132 E CA -0.500 55.674 56.400 -0.377 0.000 0.786 132 E CB 1.457 31.075 29.700 -0.137 0.000 1.191 132 E HN 0.404 nan 8.360 nan 0.000 0.411 133 Y N 0.344 120.639 120.300 -0.008 0.000 2.341 133 Y HA 0.102 4.652 4.550 -0.001 0.000 0.338 133 Y C 1.441 177.335 175.900 -0.009 0.000 0.965 133 Y CA -0.445 57.650 58.100 -0.008 0.000 1.108 133 Y CB 1.958 40.405 38.460 -0.023 0.000 1.180 133 Y HN 0.465 nan 8.280 nan 0.000 0.458 134 S N 0.571 116.343 115.700 0.120 0.000 2.370 134 S HA -0.145 4.325 4.470 -0.001 0.000 0.226 134 S C 0.236 174.881 174.600 0.074 0.000 1.033 134 S CA 0.942 59.187 58.200 0.075 0.000 1.011 134 S CB -0.114 63.120 63.200 0.057 0.000 0.852 134 S HN 0.618 nan 8.310 nan 0.000 0.457 135 C N 1.290 120.645 119.300 0.092 0.000 2.551 135 C HA 0.648 5.108 4.460 -0.001 0.000 0.332 135 C C -0.496 174.493 174.990 -0.001 0.000 1.139 135 C CA -0.917 58.121 59.018 0.033 0.000 1.328 135 C CB 1.409 29.154 27.740 0.008 0.000 1.903 135 C HN 0.174 nan 8.230 nan 0.000 0.459 136 V N 4.233 124.128 119.914 -0.032 0.000 2.407 136 V HA 0.513 4.633 4.120 -0.001 0.000 0.291 136 V C -0.343 175.698 176.094 -0.089 0.000 1.018 136 V CA -0.449 61.794 62.300 -0.095 0.000 0.842 136 V CB 1.542 33.309 31.823 -0.094 0.000 0.996 136 V HN 0.642 nan 8.190 nan 0.000 0.426 137 V N 4.645 124.490 119.914 -0.115 0.000 2.370 137 V HA 0.500 4.620 4.120 -0.001 0.000 0.283 137 V C -0.020 176.001 176.094 -0.121 0.000 1.023 137 V CA -0.785 61.461 62.300 -0.091 0.000 0.857 137 V CB 1.717 33.501 31.823 -0.065 0.000 0.985 137 V HN 0.847 nan 8.190 nan 0.000 0.443 138 K N 7.179 127.524 120.400 -0.092 0.000 2.213 138 K HA 0.817 5.136 4.320 -0.001 0.000 0.270 138 K C -0.633 175.927 176.600 -0.066 0.000 1.002 138 K CA -0.345 55.881 56.287 -0.102 0.000 0.868 138 K CB 1.081 33.529 32.500 -0.088 0.000 1.093 138 K HN 0.788 nan 8.250 nan 0.000 0.454 139 M N 1.674 121.226 119.600 -0.081 0.000 2.683 139 M HA 0.639 5.118 4.480 -0.001 0.000 0.274 139 M C -2.644 173.641 176.300 -0.025 0.000 1.272 139 M CA -2.433 52.850 55.300 -0.028 0.000 0.833 139 M CB 1.949 34.562 32.600 0.021 0.000 1.708 139 M HN 0.164 nan 8.290 nan 0.000 0.463 140 P HA 0.137 nan 4.420 nan 0.000 0.268 140 P C 0.244 177.581 177.300 0.061 0.000 1.204 140 P CA -0.089 63.028 63.100 0.029 0.000 0.768 140 P CB 0.909 32.629 31.700 0.034 0.000 0.842 141 S N 2.088 117.838 115.700 0.083 0.000 2.387 141 S HA -0.077 4.393 4.470 -0.001 0.000 0.226 141 S C 2.166 176.875 174.600 0.182 0.000 1.026 141 S CA 1.127 59.429 58.200 0.169 0.000 0.972 141 S CB -1.570 61.781 63.200 0.251 0.000 0.814 141 S HN 0.485 nan 8.310 nan 0.000 0.477 142 G N 1.840 110.706 108.800 0.109 0.000 2.446 142 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.217 142 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.217 142 G C 1.418 176.344 174.900 0.043 0.000 1.168 142 G CA 1.217 46.357 45.100 0.066 0.000 0.771 142 G HN 0.596 nan 8.290 nan 0.000 0.551 143 E N 0.056 120.284 120.200 0.046 0.000 2.077 143 E HA -0.129 4.221 4.350 -0.001 0.000 0.193 143 E C 2.031 178.627 176.600 -0.007 0.000 0.989 143 E CA 0.858 57.266 56.400 0.014 0.000 0.800 143 E CB -0.588 29.129 29.700 0.028 0.000 0.746 143 E HN 0.337 nan 8.360 nan 0.000 0.452 144 F N 0.717 120.598 119.950 -0.115 0.000 2.102 144 F HA -0.114 4.414 4.527 0.002 0.000 0.298 144 F C 2.092 177.801 175.800 -0.152 0.000 1.105 144 F CA 1.812 59.704 58.000 -0.179 0.000 1.239 144 F CB -0.832 38.103 39.000 -0.108 0.000 0.991 144 F HN 0.118 nan 8.300 nan 0.000 0.474 145 A N 0.605 123.381 122.820 -0.074 0.000 1.908 145 A HA -0.213 4.106 4.320 -0.001 0.000 0.218 145 A C 2.342 179.785 177.584 -0.235 0.000 1.181 145 A CA 1.863 53.796 52.037 -0.173 0.000 0.627 145 A CB -0.754 18.233 19.000 -0.022 0.000 0.818 145 A HN 0.472 nan 8.150 nan 0.000 0.445 146 R N -0.657 119.744 120.500 -0.166 0.000 2.081 146 R HA -0.043 4.297 4.340 -0.001 0.000 0.235 146 R C 2.006 178.172 176.300 -0.224 0.000 1.131 146 R CA 1.569 57.577 56.100 -0.154 0.000 0.960 146 R CB -0.475 29.769 30.300 -0.093 0.000 0.856 146 R HN 0.578 nan 8.270 nan 0.000 0.436 147 I N 0.038 120.421 120.570 -0.313 0.000 2.202 147 I HA -0.331 3.839 4.170 -0.001 0.000 0.242 147 I C 2.336 178.202 176.117 -0.418 0.000 1.091 147 I CA 1.048 62.119 61.300 -0.382 0.000 1.368 147 I CB -0.289 37.358 38.000 -0.589 0.000 1.058 147 I HN 0.266 nan 8.210 nan 0.000 0.410 148 C N 0.220 119.181 119.300 -0.564 0.000 2.425 148 C HA -0.156 4.304 4.460 -0.001 0.000 0.277 148 C C 2.940 177.695 174.990 -0.390 0.000 1.280 148 C CA 0.855 59.571 59.018 -0.504 0.000 1.744 148 C CB -1.248 26.105 27.740 -0.645 0.000 1.989 148 C HN 0.447 nan 8.230 nan 0.000 0.491 149 R N 1.104 121.388 120.500 -0.360 0.000 2.061 149 R HA -0.115 4.224 4.340 -0.001 0.000 0.230 149 R C 1.813 177.855 176.300 -0.431 0.000 1.140 149 R CA 2.028 57.910 56.100 -0.364 0.000 0.940 149 R CB -0.394 29.762 30.300 -0.240 0.000 0.839 149 R HN 0.417 nan 8.270 nan 0.000 0.429 150 D N 0.804 121.058 120.400 -0.244 0.000 2.103 150 D HA -0.214 4.426 4.640 -0.001 0.000 0.190 150 D C 1.996 178.210 176.300 -0.145 0.000 0.997 150 D CA 1.404 55.331 54.000 -0.123 0.000 0.833 150 D CB -0.383 40.373 40.800 -0.072 0.000 0.961 150 D HN 0.268 nan 8.370 nan 0.000 0.447 151 L N 1.056 122.181 121.223 -0.164 0.000 2.079 151 L HA -0.170 4.169 4.340 -0.001 0.000 0.210 151 L C 2.475 179.258 176.870 -0.144 0.000 1.081 151 L CA 1.351 56.121 54.840 -0.118 0.000 0.752 151 L CB -0.633 41.368 42.059 -0.097 0.000 0.896 151 L HN 0.100 nan 8.230 nan 0.000 0.433 152 S N -1.590 113.955 115.700 -0.258 0.000 2.465 152 S HA -0.228 4.241 4.470 -0.001 0.000 0.241 152 S C 1.484 175.953 174.600 -0.219 0.000 1.000 152 S CA 1.076 59.112 58.200 -0.272 0.000 0.964 152 S CB -0.765 62.207 63.200 -0.380 0.000 0.763 152 S HN 0.582 nan 8.310 nan 0.000 0.512 153 H N -0.188 118.837 119.070 -0.074 0.000 2.551 153 H HA 0.359 4.915 4.556 -0.001 0.000 0.266 153 H C 1.454 176.756 175.328 -0.043 0.000 0.977 153 H CA 0.856 56.869 56.048 -0.058 0.000 1.163 153 H CB 0.026 29.754 29.762 -0.057 0.000 1.381 153 H HN 0.423 nan 8.280 nan 0.000 0.581 154 I N -0.873 119.721 120.570 0.040 0.000 3.172 154 I HA 0.222 4.391 4.170 -0.001 0.000 0.278 154 I C 1.264 177.386 176.117 0.008 0.000 1.174 154 I CA 0.390 61.704 61.300 0.023 0.000 1.445 154 I CB 0.904 38.913 38.000 0.015 0.000 1.175 154 I HN 0.196 nan 8.210 nan 0.000 0.447 155 G N -0.846 107.949 108.800 -0.009 0.000 2.606 155 G HA2 0.131 4.091 3.960 -0.001 0.000 0.300 155 G HA3 0.131 4.091 3.960 -0.001 0.000 0.300 155 G C -0.877 174.007 174.900 -0.026 0.000 1.360 155 G CA -0.268 44.826 45.100 -0.010 0.000 0.783 155 G HN -0.215 nan 8.290 nan 0.000 0.484 156 D N -0.279 120.112 120.400 -0.015 0.000 2.194 156 D HA 0.310 4.950 4.640 -0.001 0.000 0.204 156 D C 1.219 177.517 176.300 -0.003 0.000 0.964 156 D CA 1.546 55.536 54.000 -0.016 0.000 0.846 156 D CB 0.394 41.196 40.800 0.003 0.000 0.962 156 D HN 0.634 nan 8.370 nan 0.000 0.490 157 A N -0.057 122.769 122.820 0.010 0.000 2.414 157 A HA 0.572 4.892 4.320 -0.001 0.000 0.306 157 A C -1.087 176.525 177.584 0.046 0.000 1.054 157 A CA -0.580 51.479 52.037 0.037 0.000 0.724 157 A CB 2.094 21.111 19.000 0.029 0.000 1.267 157 A HN -0.055 nan 8.150 nan 0.000 0.418 158 V N 3.117 123.086 119.914 0.091 0.000 2.427 158 V HA 0.559 4.679 4.120 -0.001 0.000 0.286 158 V C -0.636 175.539 176.094 0.135 0.000 1.034 158 V CA -0.351 62.027 62.300 0.129 0.000 0.893 158 V CB 1.551 33.489 31.823 0.190 0.000 0.982 158 V HN 0.699 nan 8.190 nan 0.000 0.452 159 V N 8.654 128.626 119.914 0.096 0.000 2.348 159 V HA 0.422 4.542 4.120 -0.001 0.000 0.270 159 V C 0.180 176.312 176.094 0.064 0.000 1.037 159 V CA -0.248 62.083 62.300 0.052 0.000 0.872 159 V CB 1.024 32.855 31.823 0.014 0.000 1.002 159 V HN 0.673 nan 8.190 nan 0.000 0.464 160 I N 5.354 125.973 120.570 0.080 0.000 2.312 160 I HA 0.478 4.647 4.170 -0.001 0.000 0.290 160 I C 0.263 176.343 176.117 -0.063 0.000 1.008 160 I CA 0.082 61.370 61.300 -0.021 0.000 1.226 160 I CB 1.545 39.602 38.000 0.097 0.000 1.371 160 I HN 0.688 nan 8.210 nan 0.000 0.468 161 S N 5.418 121.029 115.700 -0.148 0.000 2.538 161 S HA 0.660 5.130 4.470 -0.001 0.000 0.288 161 S C -0.978 173.544 174.600 -0.130 0.000 1.108 161 S CA -0.707 57.434 58.200 -0.098 0.000 0.971 161 S CB 1.994 65.156 63.200 -0.062 0.000 1.041 161 S HN 0.695 nan 8.310 nan 0.000 0.483 162 C N 2.201 121.452 119.300 -0.082 0.000 2.712 162 C HA 1.004 5.463 4.460 -0.001 0.000 0.308 162 C C 0.001 174.965 174.990 -0.044 0.000 1.201 162 C CA 0.567 59.538 59.018 -0.077 0.000 1.554 162 C CB 0.723 28.424 27.740 -0.065 0.000 2.117 162 C HN 1.479 nan 8.230 nan 0.000 0.480 163 A N 3.811 126.608 122.820 -0.038 0.000 2.557 163 A HA 0.587 4.906 4.320 -0.001 0.000 0.292 163 A C 0.354 177.927 177.584 -0.019 0.000 1.139 163 A CA -0.475 51.548 52.037 -0.023 0.000 0.665 163 A CB 0.558 19.545 19.000 -0.020 0.000 1.285 163 A HN 0.820 nan 8.150 nan 0.000 0.433 164 K N -0.152 120.241 120.400 -0.012 0.000 2.015 164 K HA -0.217 4.102 4.320 -0.001 0.000 0.220 164 K C 0.701 177.296 176.600 -0.009 0.000 1.055 164 K CA 2.352 58.633 56.287 -0.009 0.000 0.951 164 K CB -0.178 32.318 32.500 -0.007 0.000 0.725 164 K HN 0.645 nan 8.250 nan 0.000 0.449 165 D N -0.644 119.752 120.400 -0.008 0.000 2.234 165 D HA 0.058 4.697 4.640 -0.001 0.000 0.205 165 D C 0.731 177.029 176.300 -0.004 0.000 0.962 165 D CA 0.859 54.856 54.000 -0.004 0.000 0.855 165 D CB 0.472 41.271 40.800 -0.002 0.000 0.951 165 D HN 0.358 nan 8.370 nan 0.000 0.500 166 G N -0.900 107.894 108.800 -0.010 0.000 2.576 166 G HA2 0.433 4.392 3.960 -0.001 0.000 0.290 166 G HA3 0.433 4.392 3.960 -0.001 0.000 0.290 166 G C -1.888 172.988 174.900 -0.039 0.000 1.442 166 G CA -0.477 44.617 45.100 -0.011 0.000 0.792 166 G HN 0.014 nan 8.290 nan 0.000 0.491 167 V N -0.256 119.628 119.914 -0.050 0.000 2.581 167 V HA 0.877 4.997 4.120 -0.001 0.000 0.303 167 V C -0.483 175.497 176.094 -0.191 0.000 1.041 167 V CA -0.891 61.314 62.300 -0.158 0.000 0.907 167 V CB 1.691 33.388 31.823 -0.209 0.000 0.994 167 V HN 0.868 nan 8.190 nan 0.000 0.442 168 K N 4.926 125.145 120.400 -0.301 0.000 2.324 168 K HA 0.619 4.939 4.320 -0.001 0.000 0.253 168 K C -1.924 174.462 176.600 -0.357 0.000 0.932 168 K CA -0.526 55.647 56.287 -0.190 0.000 0.799 168 K CB 1.505 33.962 32.500 -0.072 0.000 1.154 168 K HN 0.568 nan 8.250 nan 0.000 0.425 169 F N 1.633 121.609 119.950 0.044 0.000 2.449 169 F HA 0.407 4.933 4.527 -0.003 0.000 0.342 169 F C -0.212 175.602 175.800 0.023 0.000 1.127 169 F CA -0.636 57.390 58.000 0.045 0.000 0.975 169 F CB 2.198 41.224 39.000 0.044 0.000 1.146 169 F HN 0.286 nan 8.300 nan 0.000 0.444 170 S N 1.678 117.479 115.700 0.167 0.000 2.542 170 S HA 0.961 5.430 4.470 -0.001 0.000 0.293 170 S C -0.732 173.912 174.600 0.074 0.000 1.089 170 S CA -0.820 57.437 58.200 0.094 0.000 0.961 170 S CB 2.100 65.332 63.200 0.053 0.000 1.062 170 S HN 0.817 nan 8.310 nan 0.000 0.483 171 A N 1.434 124.282 122.820 0.046 0.000 2.566 171 A HA 0.959 5.278 4.320 -0.001 0.000 0.292 171 A C -0.755 176.840 177.584 0.018 0.000 1.112 171 A CA -0.777 51.277 52.037 0.028 0.000 0.707 171 A CB 1.613 20.621 19.000 0.014 0.000 1.302 171 A HN 1.301 nan 8.150 nan 0.000 0.409 172 S N -0.658 115.049 115.700 0.012 0.000 2.550 172 S HA 0.900 5.370 4.470 -0.001 0.000 0.270 172 S C -0.265 174.339 174.600 0.006 0.000 1.145 172 S CA 0.084 58.289 58.200 0.009 0.000 0.852 172 S CB 1.307 64.512 63.200 0.008 0.000 1.119 172 S HN 2.418 nan 8.310 nan 0.000 0.465 173 G N 0.633 109.436 108.800 0.006 0.000 2.782 173 G HA2 0.518 4.478 3.960 -0.001 0.000 0.304 173 G HA3 0.518 4.478 3.960 -0.001 0.000 0.304 173 G C -0.202 174.701 174.900 0.004 0.000 1.315 173 G CA -0.618 44.485 45.100 0.004 0.000 0.791 173 G HN 0.654 nan 8.290 nan 0.000 0.519 174 E N -0.536 119.666 120.200 0.003 0.000 2.118 174 E HA -0.178 4.171 4.350 -0.001 0.000 0.195 174 E C 2.460 179.061 176.600 0.002 0.000 0.992 174 E CA 1.734 58.135 56.400 0.002 0.000 0.804 174 E CB -0.233 29.468 29.700 0.001 0.000 0.741 174 E HN 0.380 nan 8.360 nan 0.000 0.458 175 L N -2.653 118.571 121.223 0.003 0.000 2.341 175 L HA 0.311 4.650 4.340 -0.001 0.000 0.214 175 L C 1.000 177.872 176.870 0.003 0.000 1.115 175 L CA 1.312 56.153 54.840 0.002 0.000 0.820 175 L CB 0.066 42.127 42.059 0.002 0.000 0.944 175 L HN 0.067 nan 8.230 nan 0.000 0.452 176 G N -0.246 108.556 108.800 0.005 0.000 2.373 176 G HA2 0.123 4.082 3.960 -0.001 0.000 0.250 176 G HA3 0.123 4.082 3.960 -0.001 0.000 0.250 176 G C -1.706 173.198 174.900 0.007 0.000 1.304 176 G CA -0.219 44.884 45.100 0.005 0.000 0.948 176 G HN 0.619 nan 8.290 nan 0.000 0.474 177 N N -0.464 118.241 118.700 0.009 0.000 2.571 177 N HA 0.713 5.453 4.740 -0.001 0.000 0.273 177 N C -0.395 175.124 175.510 0.015 0.000 1.340 177 N CA -0.151 52.906 53.050 0.012 0.000 0.789 177 N CB 2.134 40.627 38.487 0.011 0.000 1.514 177 N HN 1.574 nan 8.380 nan 0.000 0.499 178 G N -0.269 108.543 108.800 0.020 0.000 2.696 178 G HA2 0.523 4.483 3.960 -0.001 0.000 0.295 178 G HA3 0.523 4.483 3.960 -0.001 0.000 0.295 178 G C -1.857 173.065 174.900 0.037 0.000 1.398 178 G CA -0.766 44.349 45.100 0.024 0.000 0.920 178 G HN 0.678 nan 8.290 nan 0.000 0.492 179 N N -0.423 118.303 118.700 0.043 0.000 2.249 179 N HA 0.616 5.356 4.740 -0.001 0.000 0.296 179 N C -1.177 174.381 175.510 0.079 0.000 1.051 179 N CA -0.601 52.487 53.050 0.063 0.000 0.815 179 N CB 2.821 41.336 38.487 0.047 0.000 1.487 179 N HN 0.360 nan 8.380 nan 0.000 0.475 180 I N 1.550 122.199 120.570 0.132 0.000 2.389 180 I HA 0.315 4.484 4.170 -0.001 0.000 0.288 180 I C -0.501 175.732 176.117 0.193 0.000 0.999 180 I CA -0.634 60.754 61.300 0.147 0.000 1.129 180 I CB 1.391 39.474 38.000 0.138 0.000 1.288 180 I HN 0.241 nan 8.210 nan 0.000 0.444 181 K N 6.571 127.046 120.400 0.125 0.000 2.265 181 K HA 0.621 4.941 4.320 -0.001 0.000 0.267 181 K C -1.356 175.309 176.600 0.108 0.000 0.994 181 K CA -0.864 55.483 56.287 0.100 0.000 0.860 181 K CB 2.065 34.598 32.500 0.054 0.000 1.099 181 K HN 0.239 nan 8.250 nan 0.000 0.448 182 L N 2.033 123.331 121.223 0.125 0.000 2.333 182 L HA 0.337 4.677 4.340 -0.001 0.000 0.280 182 L C -0.148 176.763 176.870 0.068 0.000 1.004 182 L CA -0.166 54.743 54.840 0.114 0.000 0.820 182 L CB 1.780 43.950 42.059 0.185 0.000 1.247 182 L HN 0.554 nan 8.230 nan 0.000 0.416 183 S N 1.340 117.069 115.700 0.049 0.000 2.646 183 S HA 0.227 4.696 4.470 -0.001 0.000 0.276 183 S C 0.910 175.526 174.600 0.027 0.000 1.222 183 S CA -0.445 57.773 58.200 0.030 0.000 1.014 183 S CB 1.514 64.727 63.200 0.022 0.000 0.991 183 S HN 0.673 nan 8.310 nan 0.000 0.533 184 Q N 1.178 120.988 119.800 0.017 0.000 2.226 184 Q HA -0.085 4.254 4.340 -0.001 0.000 0.204 184 Q C 0.542 176.549 176.000 0.011 0.000 0.975 184 Q CA 1.096 56.907 55.803 0.012 0.000 0.866 184 Q CB -0.380 28.360 28.738 0.004 0.000 0.915 184 Q HN 0.843 nan 8.270 nan 0.000 0.440 195 V N 1.385 121.307 119.914 0.013 0.000 2.435 195 V HA 0.818 4.937 4.120 -0.001 0.000 0.290 195 V C 0.307 176.403 176.094 0.003 0.000 1.030 195 V CA -0.219 62.090 62.300 0.015 0.000 0.881 195 V CB 1.775 33.620 31.823 0.037 0.000 0.983 195 V HN 0.799 nan 8.190 nan 0.000 0.445 196 T N 6.089 120.638 114.554 -0.008 0.000 2.937 196 T HA 0.657 5.006 4.350 -0.001 0.000 0.297 196 T C -0.727 173.959 174.700 -0.023 0.000 0.991 196 T CA -0.171 61.919 62.100 -0.016 0.000 0.990 196 T CB 0.735 69.589 68.868 -0.022 0.000 0.991 196 T HN 0.435 nan 8.240 nan 0.000 0.440 197 I N 3.429 123.988 120.570 -0.019 0.000 2.418 197 I HA 0.399 4.568 4.170 -0.001 0.000 0.287 197 I C -0.117 175.988 176.117 -0.019 0.000 1.008 197 I CA -0.713 60.573 61.300 -0.023 0.000 1.104 197 I CB 2.049 40.037 38.000 -0.020 0.000 1.264 197 I HN 0.491 nan 8.210 nan 0.000 0.438 198 E N 7.711 127.899 120.200 -0.021 0.000 2.102 198 E HA 0.471 4.821 4.350 -0.001 0.000 0.263 198 E C -0.899 175.698 176.600 -0.005 0.000 0.894 198 E CA -0.713 55.680 56.400 -0.012 0.000 0.746 198 E CB 1.721 31.414 29.700 -0.011 0.000 1.129 198 E HN 0.497 nan 8.360 nan 0.000 0.416 199 M N 2.050 121.649 119.600 -0.002 0.000 2.197 199 M HA 0.355 4.834 4.480 -0.001 0.000 0.301 199 M C -0.008 176.295 176.300 0.006 0.000 0.987 199 M CA -0.372 54.931 55.300 0.004 0.000 0.921 199 M CB 1.279 33.877 32.600 -0.003 0.000 1.569 199 M HN 0.188 nan 8.290 nan 0.000 0.431 200 N N 1.894 120.601 118.700 0.013 0.000 2.336 200 N HA 0.066 4.805 4.740 -0.001 0.000 0.177 200 N C -0.628 174.886 175.510 0.006 0.000 1.018 200 N CA 0.332 53.387 53.050 0.008 0.000 0.878 200 N CB 0.419 38.911 38.487 0.008 0.000 0.997 200 N HN 0.836 nan 8.380 nan 0.000 0.433 201 E N 0.707 120.913 120.200 0.010 0.000 2.340 201 E HA 0.456 4.805 4.350 -0.001 0.000 0.273 201 E C -2.852 173.752 176.600 0.008 0.000 0.891 201 E CA -2.307 54.097 56.400 0.007 0.000 0.757 201 E CB 2.248 31.952 29.700 0.006 0.000 1.231 201 E HN 0.022 nan 8.360 nan 0.000 0.439 202 P HA 0.043 nan 4.420 nan 0.000 0.267 202 P C -0.979 176.322 177.300 0.003 0.000 1.200 202 P CA -0.147 62.951 63.100 -0.002 0.000 0.772 202 P CB 0.589 32.285 31.700 -0.007 0.000 0.855 203 V N 2.474 122.388 119.914 0.001 0.000 2.925 203 V HA 0.456 4.575 4.120 -0.001 0.000 0.311 203 V C -0.913 175.179 176.094 -0.003 0.000 1.104 203 V CA -0.402 61.905 62.300 0.011 0.000 0.954 203 V CB 2.223 34.069 31.823 0.038 0.000 1.022 203 V HN 0.509 nan 8.190 nan 0.000 0.427 204 Q N 4.313 124.110 119.800 -0.004 0.000 2.589 204 Q HA 0.551 4.890 4.340 -0.001 0.000 0.245 204 Q C -2.336 173.642 176.000 -0.036 0.000 0.931 204 Q CA -0.497 55.295 55.803 -0.019 0.000 0.730 204 Q CB 1.316 30.039 28.738 -0.025 0.000 1.315 204 Q HN 0.507 nan 8.270 nan 0.000 0.469 205 L N 2.056 123.258 121.223 -0.035 0.000 2.370 205 L HA 0.660 4.999 4.340 -0.001 0.000 0.266 205 L C -0.163 176.543 176.870 -0.273 0.000 1.002 205 L CA -0.420 54.325 54.840 -0.158 0.000 0.818 205 L CB 2.100 44.131 42.059 -0.047 0.000 1.325 205 L HN 0.535 nan 8.230 nan 0.000 0.418 206 T N 2.714 116.965 114.554 -0.506 0.000 2.823 206 T HA 0.782 5.131 4.350 -0.001 0.000 0.279 206 T C -0.744 173.524 174.700 -0.721 0.000 0.998 206 T CA -0.168 61.694 62.100 -0.397 0.000 0.994 206 T CB 0.872 69.617 68.868 -0.204 0.000 0.960 206 T HN 0.191 nan 8.240 nan 0.000 0.448 207 F N 0.533 120.524 119.950 0.069 0.000 2.613 207 F HA 0.627 5.154 4.527 0.001 0.000 0.310 207 F C 0.084 175.924 175.800 0.068 0.000 1.085 207 F CA -1.469 56.580 58.000 0.081 0.000 0.945 207 F CB 1.512 40.580 39.000 0.113 0.000 1.298 207 F HN 0.600 nan 8.300 nan 0.000 0.455 208 A N 2.577 125.568 122.820 0.286 0.000 2.347 208 A HA 0.417 4.737 4.320 -0.001 0.000 0.287 208 A C 0.766 178.421 177.584 0.119 0.000 1.199 208 A CA -0.280 51.879 52.037 0.203 0.000 0.851 208 A CB 0.079 19.274 19.000 0.325 0.000 1.118 208 A HN 0.972 nan 8.150 nan 0.000 0.525 209 L N 2.148 123.376 121.223 0.007 0.000 2.191 209 L HA -0.167 4.173 4.340 -0.001 0.000 0.212 209 L C 2.750 179.466 176.870 -0.256 0.000 1.103 209 L CA 1.560 56.327 54.840 -0.123 0.000 0.769 209 L CB -0.312 41.662 42.059 -0.141 0.000 0.908 209 L HN 0.960 nan 8.230 nan 0.000 0.438 210 R N -0.317 120.029 120.500 -0.257 0.000 2.073 210 R HA -0.218 4.122 4.340 -0.001 0.000 0.234 210 R C 2.255 178.118 176.300 -0.728 0.000 1.134 210 R CA 1.898 57.700 56.100 -0.497 0.000 0.952 210 R CB -0.410 29.628 30.300 -0.436 0.000 0.850 210 R HN 0.270 nan 8.270 nan 0.000 0.433 211 Y N 0.835 120.925 120.300 -0.351 0.000 2.263 211 Y HA -0.079 4.470 4.550 -0.002 0.000 0.292 211 Y C 2.262 177.550 175.900 -1.020 0.000 1.130 211 Y CA 0.968 58.804 58.100 -0.440 0.000 1.179 211 Y CB -0.225 38.065 38.460 -0.283 0.000 0.998 211 Y HN -0.004 nan 8.280 nan 0.000 0.532 212 L N 0.003 120.834 121.223 -0.652 0.000 2.079 212 L HA -0.274 4.065 4.340 -0.001 0.000 0.210 212 L C 1.547 178.156 176.870 -0.435 0.000 1.081 212 L CA 1.721 56.207 54.840 -0.590 0.000 0.752 212 L CB -0.615 41.303 42.059 -0.234 0.000 0.896 212 L HN 0.323 nan 8.230 nan 0.000 0.433 213 N N -0.920 117.493 118.700 -0.479 0.000 2.459 213 N HA -0.119 4.621 4.740 -0.001 0.000 0.181 213 N C 1.495 176.800 175.510 -0.342 0.000 1.046 213 N CA 0.616 53.416 53.050 -0.416 0.000 0.904 213 N CB 0.020 38.227 38.487 -0.468 0.000 0.964 213 N HN 0.161 nan 8.380 nan 0.000 0.444 214 F N -0.138 119.676 119.950 -0.226 0.000 2.234 214 F HA 0.028 4.554 4.527 -0.002 0.000 0.296 214 F C 1.525 177.309 175.800 -0.026 0.000 1.089 214 F CA 0.459 58.405 58.000 -0.090 0.000 1.343 214 F CB -0.503 38.489 39.000 -0.014 0.000 1.040 214 F HN -0.005 nan 8.300 nan 0.000 0.498 215 F N 0.675 120.545 119.950 -0.134 0.000 2.134 215 F HA -0.161 4.366 4.527 -0.000 0.000 0.299 215 F C 2.778 178.378 175.800 -0.335 0.000 1.097 215 F CA 1.473 59.098 58.000 -0.625 0.000 1.264 215 F CB -2.172 36.505 39.000 -0.540 0.000 1.001 215 F HN 0.039 nan 8.300 nan 0.000 0.479 216 T N -2.284 112.324 114.554 0.090 0.000 3.098 216 T HA -0.104 4.246 4.350 -0.001 0.000 0.266 216 T C 1.586 176.274 174.700 -0.019 0.000 1.145 216 T CA 0.483 62.640 62.100 0.096 0.000 1.092 216 T CB -0.315 68.581 68.868 0.047 0.000 0.908 216 T HN 0.006 nan 8.240 nan 0.000 0.526 217 K N 1.400 121.791 120.400 -0.015 0.000 2.520 217 K HA 0.170 4.489 4.320 -0.001 0.000 0.197 217 K C 1.967 178.524 176.600 -0.071 0.000 1.043 217 K CA 0.929 57.212 56.287 -0.006 0.000 0.944 217 K CB -0.537 32.004 32.500 0.069 0.000 0.770 217 K HN 0.623 nan 8.250 nan 0.000 0.480 218 A N 0.289 122.968 122.820 -0.234 0.000 2.308 218 A HA 0.043 4.363 4.320 -0.001 0.000 0.217 218 A C 1.851 179.112 177.584 -0.539 0.000 1.216 218 A CA 0.284 52.071 52.037 -0.416 0.000 0.864 218 A CB -0.223 18.428 19.000 -0.581 0.000 0.902 218 A HN 0.169 nan 8.150 nan 0.000 0.499 219 T N 1.800 116.154 114.554 -0.333 0.000 2.737 219 T HA -0.118 4.231 4.350 -0.001 0.000 0.269 219 T C -0.342 174.351 174.700 -0.011 0.000 1.040 219 T CA 2.011 64.079 62.100 -0.055 0.000 1.142 219 T CB -1.174 67.729 68.868 0.058 0.000 0.861 219 T HN 0.411 nan 8.240 nan 0.000 0.456 220 P HA -0.009 nan 4.420 nan 0.000 0.219 220 P C 1.202 178.503 177.300 0.001 0.000 1.146 220 P CA 0.674 63.769 63.100 -0.009 0.000 0.808 220 P CB -0.230 31.460 31.700 -0.016 0.000 0.779 221 L N -2.073 119.141 121.223 -0.016 0.000 2.191 221 L HA -0.017 4.323 4.340 -0.001 0.000 0.212 221 L C 1.201 178.112 176.870 0.068 0.000 1.103 221 L CA 1.454 56.304 54.840 0.016 0.000 0.769 221 L CB -1.025 41.036 42.059 0.004 0.000 0.908 221 L HN -0.061 nan 8.230 nan 0.000 0.438 222 S N -2.491 113.280 115.700 0.117 0.000 2.537 222 S HA 0.327 4.796 4.470 -0.001 0.000 0.271 222 S C 0.618 175.298 174.600 0.134 0.000 1.148 222 S CA -0.096 58.184 58.200 0.133 0.000 0.868 222 S CB 1.321 64.632 63.200 0.186 0.000 1.115 222 S HN 0.134 nan 8.310 nan 0.000 0.461 223 S N 1.332 117.081 115.700 0.082 0.000 2.593 223 S HA 0.223 4.693 4.470 -0.001 0.000 0.217 223 S C 0.722 175.356 174.600 0.056 0.000 0.966 223 S CA 0.550 58.790 58.200 0.067 0.000 0.914 223 S CB -0.468 62.756 63.200 0.041 0.000 0.776 223 S HN 1.054 nan 8.310 nan 0.000 0.523 224 T N -1.634 112.949 114.554 0.047 0.000 2.906 224 T HA 0.752 5.101 4.350 -0.001 0.000 0.295 224 T C -1.011 173.645 174.700 -0.073 0.000 1.075 224 T CA -0.767 61.329 62.100 -0.007 0.000 1.005 224 T CB 1.824 70.675 68.868 -0.028 0.000 1.136 224 T HN 0.281 nan 8.240 nan 0.000 0.498 225 V N 1.715 121.509 119.914 -0.200 0.000 2.888 225 V HA 0.828 4.947 4.120 -0.001 0.000 0.309 225 V C -0.683 175.167 176.094 -0.406 0.000 1.114 225 V CA -0.067 61.953 62.300 -0.466 0.000 0.940 225 V CB 2.346 33.770 31.823 -0.664 0.000 1.021 225 V HN 1.486 nan 8.190 nan 0.000 0.426 226 T N 5.023 119.311 114.554 -0.443 0.000 2.807 226 T HA 0.713 5.063 4.350 -0.001 0.000 0.279 226 T C -0.872 173.567 174.700 -0.436 0.000 0.993 226 T CA -0.639 61.241 62.100 -0.368 0.000 0.970 226 T CB 1.269 69.967 68.868 -0.283 0.000 0.950 226 T HN 0.598 nan 8.240 nan 0.000 0.441 227 L N 3.213 124.206 121.223 -0.383 0.000 2.280 227 L HA 0.519 4.858 4.340 -0.001 0.000 0.287 227 L C -0.033 176.636 176.870 -0.335 0.000 1.023 227 L CA -0.792 53.827 54.840 -0.369 0.000 0.819 227 L CB 1.601 43.486 42.059 -0.291 0.000 1.212 227 L HN 0.725 nan 8.230 nan 0.000 0.420 228 S N 4.995 120.424 115.700 -0.451 0.000 2.449 228 S HA 0.766 5.235 4.470 -0.001 0.000 0.310 228 S C -0.361 173.973 174.600 -0.443 0.000 1.096 228 S CA -0.646 57.183 58.200 -0.619 0.000 1.095 228 S CB 1.687 64.153 63.200 -1.223 0.000 1.007 228 S HN 0.511 nan 8.310 nan 0.000 0.474 229 M N 2.511 122.062 119.600 -0.083 0.000 2.326 229 M HA 0.497 4.977 4.480 -0.001 0.000 0.292 229 M C -1.043 175.437 176.300 0.301 0.000 1.081 229 M CA -0.285 55.114 55.300 0.164 0.000 0.919 229 M CB 2.413 35.076 32.600 0.105 0.000 1.634 229 M HN 0.596 nan 8.290 nan 0.000 0.451 230 S N 0.921 116.798 115.700 0.296 0.000 2.579 230 S HA 0.771 5.240 4.470 -0.001 0.000 0.272 230 S C -0.720 173.967 174.600 0.145 0.000 1.141 230 S CA -1.021 57.281 58.200 0.170 0.000 0.843 230 S CB 1.944 65.198 63.200 0.089 0.000 1.122 230 S HN 0.830 nan 8.310 nan 0.000 0.468 231 A N 1.298 124.168 122.820 0.084 0.000 2.565 231 A HA 0.405 4.724 4.320 -0.001 0.000 0.237 231 A C 0.366 177.982 177.584 0.054 0.000 1.053 231 A CA 0.445 52.514 52.037 0.054 0.000 0.755 231 A CB -0.570 18.444 19.000 0.023 0.000 0.980 231 A HN 0.928 nan 8.150 nan 0.000 0.506 232 D N -1.864 118.567 120.400 0.053 0.000 3.028 232 D HA -0.171 4.468 4.640 -0.001 0.000 0.207 232 D C 0.040 176.380 176.300 0.067 0.000 1.100 232 D CA 1.663 55.690 54.000 0.046 0.000 0.995 232 D CB -2.362 38.451 40.800 0.021 0.000 1.108 232 D HN 1.407 nan 8.370 nan 0.000 0.421 233 V N -4.248 115.735 119.914 0.115 0.000 2.962 233 V HA 0.841 4.960 4.120 -0.001 0.000 0.313 233 V C -2.619 173.621 176.094 0.245 0.000 1.099 233 V CA -1.974 60.414 62.300 0.148 0.000 0.971 233 V CB 2.392 34.287 31.823 0.120 0.000 1.028 233 V HN -0.294 nan 8.190 nan 0.000 0.430 234 P HA 0.280 nan 4.420 nan 0.000 0.269 234 P C -0.529 176.912 177.300 0.235 0.000 1.215 234 P CA -0.209 63.068 63.100 0.295 0.000 0.780 234 P CB 0.377 32.256 31.700 0.300 0.000 0.898 235 L N 3.297 124.542 121.223 0.038 0.000 2.416 235 L HA 0.220 4.560 4.340 -0.001 0.000 0.272 235 L C -0.842 175.870 176.870 -0.264 0.000 1.161 235 L CA 0.124 54.812 54.840 -0.253 0.000 0.845 235 L CB 0.475 41.971 42.059 -0.938 0.000 1.119 235 L HN 0.051 nan 8.230 nan 0.000 0.464 236 V N 5.724 125.402 119.914 -0.393 0.000 2.417 236 V HA 0.421 4.540 4.120 -0.001 0.000 0.291 236 V C -0.348 175.455 176.094 -0.485 0.000 1.024 236 V CA -0.756 61.186 62.300 -0.597 0.000 0.861 236 V CB 1.520 32.914 31.823 -0.715 0.000 0.985 236 V HN 0.532 nan 8.190 nan 0.000 0.436 237 V N 4.344 124.008 119.914 -0.417 0.000 2.328 237 V HA 0.440 4.559 4.120 -0.001 0.000 0.278 237 V C 0.023 175.945 176.094 -0.286 0.000 1.021 237 V CA -0.395 61.703 62.300 -0.338 0.000 0.838 237 V CB 1.289 33.038 31.823 -0.123 0.000 0.999 237 V HN 0.980 nan 8.190 nan 0.000 0.447 238 E N 4.183 124.131 120.200 -0.421 0.000 2.176 238 E HA 0.495 4.844 4.350 -0.001 0.000 0.267 238 E C -1.843 174.523 176.600 -0.390 0.000 0.893 238 E CA -0.683 55.529 56.400 -0.313 0.000 0.761 238 E CB 1.454 30.956 29.700 -0.330 0.000 1.133 238 E HN 0.648 nan 8.360 nan 0.000 0.409 239 Y N 3.348 123.636 120.300 -0.020 0.000 2.345 239 Y HA 0.285 4.833 4.550 -0.003 0.000 0.331 239 Y C 0.018 175.935 175.900 0.029 0.000 0.959 239 Y CA -1.211 56.898 58.100 0.014 0.000 1.204 239 Y CB 1.071 39.575 38.460 0.073 0.000 1.135 239 Y HN 0.284 nan 8.280 nan 0.000 0.477 240 K N 3.560 124.033 120.400 0.121 0.000 2.436 240 K HA 0.261 4.581 4.320 -0.001 0.000 0.275 240 K C -0.420 176.240 176.600 0.099 0.000 0.999 240 K CA 0.098 56.447 56.287 0.104 0.000 0.980 240 K CB 0.394 32.925 32.500 0.050 0.000 0.919 240 K HN 0.665 nan 8.250 nan 0.000 0.484 241 I N 2.746 123.355 120.570 0.065 0.000 2.359 241 I HA 0.219 4.389 4.170 -0.001 0.000 0.284 241 I C 0.878 176.994 176.117 -0.002 0.000 1.018 241 I CA -0.399 60.916 61.300 0.025 0.000 1.173 241 I CB 0.773 38.770 38.000 -0.005 0.000 1.326 241 I HN 0.771 nan 8.210 nan 0.000 0.462 242 A N 5.758 128.578 122.820 -0.000 0.000 5.483 242 A HA -0.308 4.011 4.320 -0.001 0.000 0.309 242 A C 0.431 178.007 177.584 -0.013 0.000 1.898 242 A CA 1.357 53.386 52.037 -0.014 0.000 0.716 242 A CB -1.041 17.935 19.000 -0.040 0.000 1.309 242 A HN 0.740 nan 8.150 nan 0.000 0.380 243 D N 0.207 120.591 120.400 -0.026 0.000 2.514 243 D HA 0.587 5.226 4.640 -0.001 0.000 0.267 243 D C 0.595 176.870 176.300 -0.042 0.000 1.165 243 D CA 0.565 54.551 54.000 -0.023 0.000 0.958 243 D CB 0.117 40.906 40.800 -0.019 0.000 0.992 243 D HN 0.845 nan 8.370 nan 0.000 0.506 244 M N -0.459 119.113 119.600 -0.046 0.000 2.090 244 M HA 0.284 4.763 4.480 -0.001 0.000 0.433 244 M C 0.206 176.460 176.300 -0.077 0.000 0.948 244 M CA -0.141 55.115 55.300 -0.073 0.000 1.142 244 M CB 0.720 33.238 32.600 -0.137 0.000 2.378 244 M HN 0.121 nan 8.290 nan 0.000 0.842 245 G N 0.905 109.667 108.800 -0.062 0.000 2.491 245 G HA2 0.351 4.310 3.960 -0.001 0.000 0.183 245 G HA3 0.351 4.310 3.960 -0.001 0.000 0.183 245 G C -1.753 173.117 174.900 -0.051 0.000 1.221 245 G CA -0.132 44.893 45.100 -0.124 0.000 0.996 245 G HN 1.037 nan 8.290 nan 0.000 0.474 246 H N -1.472 117.586 119.070 -0.020 0.000 3.024 246 H HA 0.610 5.163 4.556 -0.005 0.000 0.324 246 H C -2.035 173.266 175.328 -0.044 0.000 1.347 246 H CA -0.896 55.141 56.048 -0.019 0.000 1.182 246 H CB 1.335 31.078 29.762 -0.031 0.000 1.889 246 H HN 0.626 nan 8.280 nan 0.000 0.528 247 L N 2.138 123.457 121.223 0.160 0.000 2.305 247 L HA 0.428 4.768 4.340 -0.001 0.000 0.284 247 L C -0.557 176.299 176.870 -0.024 0.000 1.013 247 L CA -0.578 54.270 54.840 0.012 0.000 0.819 247 L CB 1.454 43.467 42.059 -0.077 0.000 1.227 247 L HN 0.499 nan 8.230 nan 0.000 0.417 248 K N 3.747 124.066 120.400 -0.135 0.000 2.244 248 K HA 0.475 4.795 4.320 -0.001 0.000 0.260 248 K C -1.616 174.693 176.600 -0.485 0.000 0.951 248 K CA -0.561 55.558 56.287 -0.280 0.000 0.826 248 K CB 1.851 34.212 32.500 -0.233 0.000 1.108 248 K HN 0.269 nan 8.250 nan 0.000 0.433 249 Y N 1.633 121.654 120.300 -0.466 0.000 2.360 249 Y HA 0.335 4.884 4.550 -0.003 0.000 0.337 249 Y C -0.611 174.865 175.900 -0.707 0.000 1.039 249 Y CA -0.708 56.976 58.100 -0.694 0.000 1.109 249 Y CB 1.034 38.574 38.460 -1.533 0.000 1.201 249 Y HN 0.407 nan 8.280 nan 0.000 0.458 250 Y N 3.081 123.263 120.300 -0.197 0.000 2.393 250 Y HA 0.592 5.142 4.550 -0.000 0.000 0.341 250 Y C -0.957 174.991 175.900 0.080 0.000 0.988 250 Y CA -1.148 56.916 58.100 -0.061 0.000 1.078 250 Y CB 1.843 40.283 38.460 -0.034 0.000 1.203 250 Y HN 0.432 nan 8.280 nan 0.000 0.453 251 L N 3.114 124.479 121.223 0.237 0.000 2.404 251 L HA 0.827 5.166 4.340 -0.001 0.000 0.272 251 L C -0.297 176.735 176.870 0.270 0.000 0.980 251 L CA -0.859 54.144 54.840 0.272 0.000 0.836 251 L CB 0.995 43.253 42.059 0.332 0.000 1.238 251 L HN 0.728 nan 8.230 nan 0.000 0.408 252 A N 6.327 129.286 122.820 0.232 0.000 2.555 252 A HA 0.453 4.772 4.320 -0.001 0.000 0.233 252 A C -2.242 175.558 177.584 0.360 0.000 1.060 252 A CA -0.517 51.663 52.037 0.237 0.000 0.759 252 A CB -0.922 18.152 19.000 0.123 0.000 0.995 252 A HN 0.638 nan 8.150 nan 0.000 0.506 253 P HA 0.061 nan 4.420 nan 0.000 0.265 253 P C -0.374 176.926 177.300 -0.001 0.000 1.193 253 P CA 0.053 63.157 63.100 0.006 0.000 0.765 253 P CB 0.376 32.036 31.700 -0.067 0.000 0.823 254 K N 4.078 124.431 120.400 -0.079 0.000 2.378 254 K HA 0.230 4.549 4.320 -0.001 0.000 0.288 254 K C -0.098 176.480 176.600 -0.036 0.000 1.057 254 K CA -0.084 56.198 56.287 -0.008 0.000 0.971 254 K CB -0.063 32.445 32.500 0.013 0.000 0.975 254 K HN 0.418 nan 8.250 nan 0.000 0.475 255 I N 0.000 120.570 120.570 -0.000 0.000 2.984 255 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 255 I CA 0.000 61.297 61.300 -0.004 0.000 1.566 255 I CB 0.000 38.003 38.000 0.006 0.000 1.214 255 I HN 0.000 nan 8.210 nan 0.000 0.494