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 1fqg_1_A DATA FIRST_RESID 26 DATA SEQUENCE HPETLVKVKD AEDQLGARVG YIELDLNSGK ILESFRPEER FPMMSTFKVL DATA SEQUENCE LcGAVLSRVD AGQEQLGRRI HYSQNDLVEY SPVTEKHLTD GMTVRELcSA DATA SEQUENCE AITMSDNTAA NLLLTTIGGP KELTAFLHNM GDHVTRLDRW NPELNEAIPN DATA SEQUENCE DERDTTMPAA MATTLRKLLT GELLTLASRQ QLIDWMEADK VAGPLLRSAL DATA SEQUENCE PAGWFIADKS GAGERGSRGI IAALGPDGKP SRIVVIYTTG SQATMDERNR DATA SEQUENCE QIAEIGASLI KHW 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 26 H HA 0.000 nan 4.556 nan 0.000 0.296 26 H C 0.000 175.252 175.328 -0.126 0.000 0.993 26 H CA 0.000 56.000 56.048 -0.079 0.000 1.023 26 H CB 0.000 29.699 29.762 -0.105 0.000 1.292 27 P HA -0.096 nan 4.420 nan 0.000 0.222 27 P C 1.191 178.519 177.300 0.048 0.000 1.147 27 P CA 0.801 63.910 63.100 0.014 0.000 0.790 27 P CB 0.526 32.196 31.700 -0.052 0.000 0.780 28 E N -0.548 119.758 120.200 0.176 0.000 2.153 28 E HA -0.101 4.247 4.350 -0.002 0.000 0.194 28 E C 1.806 178.270 176.600 -0.227 0.000 0.988 28 E CA 1.266 57.532 56.400 -0.224 0.000 0.811 28 E CB -1.051 28.096 29.700 -0.922 0.000 0.746 28 E HN 0.280 nan 8.360 nan 0.000 0.466 29 T N 1.531 115.961 114.554 -0.207 0.000 2.821 29 T HA -0.043 4.306 4.350 -0.002 0.000 0.267 29 T C 2.091 176.659 174.700 -0.219 0.000 1.046 29 T CA 0.588 62.599 62.100 -0.149 0.000 1.139 29 T CB -0.132 68.695 68.868 -0.068 0.000 0.871 29 T HN 0.114 nan 8.240 nan 0.000 0.454 30 L N 0.823 121.960 121.223 -0.143 0.000 2.131 30 L HA -0.073 4.266 4.340 -0.002 0.000 0.210 30 L C 2.597 179.364 176.870 -0.172 0.000 1.092 30 L CA 0.624 55.376 54.840 -0.147 0.000 0.759 30 L CB -0.787 41.282 42.059 0.018 0.000 0.903 30 L HN 0.140 nan 8.230 nan 0.000 0.435 31 V N 0.183 120.028 119.914 -0.115 0.000 2.287 31 V HA -0.300 3.819 4.120 -0.002 0.000 0.248 31 V C 2.632 178.642 176.094 -0.141 0.000 1.053 31 V CA 2.000 64.243 62.300 -0.096 0.000 1.027 31 V CB -0.446 31.343 31.823 -0.057 0.000 0.646 31 V HN 0.380 nan 8.190 nan 0.000 0.447 32 K N 0.317 120.621 120.400 -0.160 0.000 2.097 32 K HA -0.107 4.211 4.320 -0.002 0.000 0.206 32 K C 1.840 178.287 176.600 -0.256 0.000 1.049 32 K CA 1.599 57.782 56.287 -0.172 0.000 0.933 32 K CB -0.697 31.718 32.500 -0.143 0.000 0.717 32 K HN 0.292 nan 8.250 nan 0.000 0.442 33 V N 1.666 121.348 119.914 -0.387 0.000 2.295 33 V HA -0.227 3.892 4.120 -0.002 0.000 0.246 33 V C 2.537 178.289 176.094 -0.570 0.000 1.049 33 V CA 1.973 63.952 62.300 -0.535 0.000 1.024 33 V CB -0.558 30.821 31.823 -0.740 0.000 0.648 33 V HN 0.394 nan 8.190 nan 0.000 0.447 34 K N 0.327 120.403 120.400 -0.539 0.000 2.057 34 K HA -0.262 4.056 4.320 -0.002 0.000 0.207 34 K C 1.938 178.430 176.600 -0.180 0.000 1.049 34 K CA 2.225 58.296 56.287 -0.360 0.000 0.931 34 K CB -0.494 31.914 32.500 -0.153 0.000 0.714 34 K HN 0.550 nan 8.250 nan 0.000 0.440 35 D N 0.117 120.425 120.400 -0.154 0.000 2.123 35 D HA -0.124 4.515 4.640 -0.002 0.000 0.196 35 D C 1.700 177.947 176.300 -0.088 0.000 0.992 35 D CA 1.727 55.671 54.000 -0.094 0.000 0.833 35 D CB -0.058 40.692 40.800 -0.083 0.000 0.954 35 D HN 0.274 nan 8.370 nan 0.000 0.455 36 A N 0.585 123.330 122.820 -0.125 0.000 1.908 36 A HA -0.225 4.094 4.320 -0.002 0.000 0.218 36 A C 2.140 179.689 177.584 -0.058 0.000 1.181 36 A CA 1.732 53.713 52.037 -0.095 0.000 0.627 36 A CB -0.696 18.231 19.000 -0.120 0.000 0.818 36 A HN 0.339 nan 8.150 nan 0.000 0.445 37 E N -0.154 120.000 120.200 -0.076 0.000 2.085 37 E HA -0.220 4.128 4.350 -0.002 0.000 0.194 37 E C 1.522 178.135 176.600 0.020 0.000 0.994 37 E CA 1.403 57.806 56.400 0.005 0.000 0.801 37 E CB -0.300 29.429 29.700 0.049 0.000 0.743 37 E HN 0.586 nan 8.360 nan 0.000 0.453 38 D N 0.749 121.148 120.400 -0.002 0.000 2.084 38 D HA -0.154 4.485 4.640 -0.002 0.000 0.194 38 D C 2.122 178.425 176.300 0.005 0.000 0.990 38 D CA 1.013 55.017 54.000 0.007 0.000 0.826 38 D CB -0.306 40.493 40.800 -0.003 0.000 0.971 38 D HN 0.225 nan 8.370 nan 0.000 0.453 39 Q N 0.066 119.861 119.800 -0.008 0.000 2.124 39 Q HA -0.067 4.272 4.340 -0.002 0.000 0.202 39 Q C 2.453 178.456 176.000 0.004 0.000 0.977 39 Q CA 0.766 56.565 55.803 -0.006 0.000 0.850 39 Q CB -0.115 28.613 28.738 -0.017 0.000 0.901 39 Q HN 0.381 nan 8.270 nan 0.000 0.429 40 L N -0.590 120.639 121.223 0.010 0.000 2.477 40 L HA 0.165 4.504 4.340 -0.002 0.000 0.220 40 L C 1.104 177.995 176.870 0.034 0.000 1.106 40 L CA 0.378 55.231 54.840 0.023 0.000 0.851 40 L CB -0.269 41.808 42.059 0.031 0.000 0.994 40 L HN 0.332 nan 8.230 nan 0.000 0.462 41 G N 1.087 109.908 108.800 0.036 0.000 2.273 41 G HA2 -0.151 3.807 3.960 -0.002 0.000 0.280 41 G HA3 -0.151 3.807 3.960 -0.002 0.000 0.280 41 G C 0.095 175.030 174.900 0.059 0.000 1.047 41 G CA 0.410 45.535 45.100 0.042 0.000 0.869 41 G HN 0.605 nan 8.290 nan 0.000 0.502 42 A N -1.111 121.756 122.820 0.079 0.000 2.583 42 A HA 0.886 5.204 4.320 -0.002 0.000 0.289 42 A C 0.128 177.808 177.584 0.161 0.000 1.151 42 A CA -0.731 51.371 52.037 0.108 0.000 0.695 42 A CB 0.983 20.050 19.000 0.111 0.000 1.290 42 A HN 0.472 nan 8.150 nan 0.000 0.419 43 R N -0.180 120.447 120.500 0.212 0.000 2.491 43 R HA 0.486 4.824 4.340 -0.002 0.000 0.283 43 R C -1.148 175.422 176.300 0.449 0.000 1.072 43 R CA -0.062 56.238 56.100 0.333 0.000 1.048 43 R CB 0.895 31.373 30.300 0.297 0.000 0.983 43 R HN 0.388 nan 8.270 nan 0.000 0.450 44 V N 2.025 122.210 119.914 0.451 0.000 2.531 44 V HA 0.437 4.555 4.120 -0.002 0.000 0.301 44 V C 0.308 176.627 176.094 0.375 0.000 1.034 44 V CA -0.824 61.644 62.300 0.279 0.000 0.865 44 V CB 1.981 33.851 31.823 0.078 0.000 0.995 44 V HN 0.948 nan 8.190 nan 0.000 0.424 45 G N 3.115 111.858 108.800 -0.094 0.000 2.372 45 G HA2 0.611 4.570 3.960 -0.002 0.000 0.323 45 G HA3 0.611 4.570 3.960 -0.002 0.000 0.323 45 G C -1.677 173.265 174.900 0.070 0.000 1.152 45 G CA -0.380 44.695 45.100 -0.041 0.000 0.906 45 G HN 0.651 nan 8.290 nan 0.000 0.460 46 Y N 1.869 122.224 120.300 0.091 0.000 2.504 46 Y HA 0.728 5.277 4.550 -0.002 0.000 0.344 46 Y C -1.362 174.583 175.900 0.075 0.000 1.023 46 Y CA -1.297 56.829 58.100 0.042 0.000 1.020 46 Y CB 2.102 40.590 38.460 0.046 0.000 1.282 46 Y HN 0.593 nan 8.280 nan 0.000 0.454 47 I N 4.640 124.757 120.570 -0.754 0.000 2.722 47 I HA 0.355 4.524 4.170 -0.002 0.000 0.292 47 I C -1.846 173.865 176.117 -0.676 0.000 1.267 47 I CA -0.441 60.529 61.300 -0.550 0.000 1.036 47 I CB 2.004 39.891 38.000 -0.189 0.000 1.281 47 I HN 0.807 nan 8.210 nan 0.000 0.423 48 E N 7.430 127.373 120.200 -0.427 0.000 2.185 48 E HA 0.516 4.865 4.350 -0.002 0.000 0.261 48 E C -2.020 174.501 176.600 -0.133 0.000 0.879 48 E CA -0.639 55.617 56.400 -0.240 0.000 0.756 48 E CB 1.844 31.478 29.700 -0.109 0.000 1.152 48 E HN 0.557 nan 8.360 nan 0.000 0.416 49 L N 4.041 125.204 121.223 -0.101 0.000 2.365 49 L HA 0.409 4.748 4.340 -0.002 0.000 0.273 49 L C -0.901 175.935 176.870 -0.055 0.000 1.000 49 L CA -0.644 54.155 54.840 -0.068 0.000 0.819 49 L CB 1.844 43.873 42.059 -0.050 0.000 1.284 49 L HN 0.544 nan 8.230 nan 0.000 0.418 50 D N 2.678 123.044 120.400 -0.057 0.000 2.343 50 D HA 0.073 4.711 4.640 -0.002 0.000 0.255 50 D C 0.944 177.229 176.300 -0.024 0.000 1.187 50 D CA -0.158 53.812 54.000 -0.050 0.000 0.875 50 D CB 1.105 41.872 40.800 -0.056 0.000 1.136 50 D HN 0.516 nan 8.370 nan 0.000 0.469 51 L N 5.125 126.345 121.223 -0.005 0.000 2.012 51 L HA -0.145 4.193 4.340 -0.002 0.000 0.210 51 L C 1.772 178.636 176.870 -0.009 0.000 1.073 51 L CA 1.769 56.611 54.840 0.004 0.000 0.748 51 L CB -0.863 41.208 42.059 0.021 0.000 0.891 51 L HN 0.678 nan 8.230 nan 0.000 0.431 52 N N -1.189 117.503 118.700 -0.014 0.000 2.062 52 N HA -0.197 4.542 4.740 -0.002 0.000 0.191 52 N C 1.868 177.365 175.510 -0.021 0.000 1.042 52 N CA 1.938 54.976 53.050 -0.019 0.000 0.845 52 N CB -0.044 38.431 38.487 -0.020 0.000 1.024 52 N HN 0.549 nan 8.380 nan 0.000 0.424 53 S N -1.106 114.580 115.700 -0.023 0.000 2.470 53 S HA 0.179 4.647 4.470 -0.002 0.000 0.225 53 S C 1.489 176.074 174.600 -0.025 0.000 1.006 53 S CA 1.139 59.324 58.200 -0.024 0.000 0.934 53 S CB 0.037 63.221 63.200 -0.027 0.000 0.778 53 S HN 0.627 nan 8.310 nan 0.000 0.517 54 G N 1.320 110.105 108.800 -0.026 0.000 2.179 54 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.260 54 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.260 54 G C -0.010 174.872 174.900 -0.030 0.000 0.977 54 G CA 0.353 45.437 45.100 -0.026 0.000 0.641 54 G HN 0.844 nan 8.290 nan 0.000 0.533 55 K N 0.774 121.155 120.400 -0.033 0.000 2.412 55 K HA 0.442 4.761 4.320 -0.002 0.000 0.281 55 K C 0.677 177.253 176.600 -0.040 0.000 1.027 55 K CA -0.561 55.705 56.287 -0.035 0.000 0.989 55 K CB 0.110 32.588 32.500 -0.036 0.000 0.935 55 K HN 0.246 nan 8.250 nan 0.000 0.475 56 I N 7.023 127.573 120.570 -0.034 0.000 2.436 56 I HA -0.065 4.104 4.170 -0.002 0.000 0.289 56 I C 1.042 177.140 176.117 -0.033 0.000 1.083 56 I CA -0.102 61.177 61.300 -0.034 0.000 1.372 56 I CB 0.629 38.616 38.000 -0.022 0.000 1.408 56 I HN 0.720 nan 8.210 nan 0.000 0.516 57 L N 5.087 126.284 121.223 -0.044 0.000 2.202 57 L HA 0.194 4.532 4.340 -0.002 0.000 0.205 57 L C 0.457 177.328 176.870 0.003 0.000 1.083 57 L CA 0.804 55.621 54.840 -0.038 0.000 0.790 57 L CB -0.097 41.917 42.059 -0.075 0.000 0.942 57 L HN 0.579 nan 8.230 nan 0.000 0.452 58 E N -0.289 119.928 120.200 0.029 0.000 2.375 58 E HA 0.433 4.782 4.350 -0.002 0.000 0.280 58 E C -1.337 175.340 176.600 0.129 0.000 0.972 58 E CA -0.165 56.303 56.400 0.114 0.000 0.782 58 E CB 2.491 32.331 29.700 0.233 0.000 1.229 58 E HN 0.031 nan 8.360 nan 0.000 0.439 59 S N 0.679 116.498 115.700 0.198 0.000 2.570 59 S HA 0.818 5.286 4.470 -0.002 0.000 0.270 59 S C -1.374 173.440 174.600 0.356 0.000 1.149 59 S CA -0.850 57.484 58.200 0.224 0.000 0.837 59 S CB 1.601 64.863 63.200 0.103 0.000 1.124 59 S HN 0.390 nan 8.310 nan 0.000 0.465 60 F N 1.888 121.964 119.950 0.210 0.000 2.730 60 F HA 0.566 5.091 4.527 -0.003 0.000 0.335 60 F C 0.195 176.105 175.800 0.183 0.000 1.212 60 F CA -0.400 57.707 58.000 0.177 0.000 1.016 60 F CB 1.334 40.436 39.000 0.170 0.000 1.290 60 F HN 0.919 nan 8.300 nan 0.000 0.495 61 R N 3.754 124.207 120.500 -0.078 0.000 3.422 61 R HA -0.155 4.184 4.340 -0.002 0.000 0.267 61 R C -2.251 174.163 176.300 0.189 0.000 1.074 61 R CA 0.568 56.696 56.100 0.047 0.000 0.718 61 R CB -1.397 29.021 30.300 0.197 0.000 1.157 61 R HN 0.450 nan 8.270 nan 0.000 0.440 62 P HA -0.175 nan 4.420 nan 0.000 0.219 62 P C 0.174 177.548 177.300 0.122 0.000 1.146 62 P CA 1.378 64.551 63.100 0.121 0.000 0.808 62 P CB 0.190 31.930 31.700 0.068 0.000 0.779 63 E N -0.485 119.770 120.200 0.092 0.000 2.685 63 E HA 0.180 4.528 4.350 -0.002 0.000 0.208 63 E C -0.054 176.579 176.600 0.055 0.000 0.996 63 E CA -0.180 56.261 56.400 0.067 0.000 1.054 63 E CB 0.326 30.044 29.700 0.030 0.000 1.075 63 E HN 0.419 nan 8.360 nan 0.000 0.460 64 E N 1.252 121.512 120.200 0.099 0.000 2.222 64 E HA 0.363 4.712 4.350 -0.002 0.000 0.272 64 E C -0.208 176.377 176.600 -0.024 0.000 0.982 64 E CA -0.714 55.681 56.400 -0.007 0.000 0.842 64 E CB 1.744 31.403 29.700 -0.068 0.000 1.144 64 E HN -0.008 nan 8.360 nan 0.000 0.397 65 R N 1.460 121.856 120.500 -0.174 0.000 2.441 65 R HA 0.436 4.775 4.340 -0.002 0.000 0.284 65 R C -0.809 175.250 176.300 -0.403 0.000 1.070 65 R CA -0.030 55.979 56.100 -0.152 0.000 1.047 65 R CB 0.559 30.788 30.300 -0.118 0.000 1.016 65 R HN 0.333 nan 8.270 nan 0.000 0.477 66 F N 1.857 121.723 119.950 -0.140 0.000 2.601 66 F HA 0.341 4.867 4.527 -0.002 0.000 0.309 66 F C -2.054 173.569 175.800 -0.296 0.000 1.089 66 F CA -2.718 55.163 58.000 -0.198 0.000 0.940 66 F CB 1.979 40.821 39.000 -0.264 0.000 1.273 66 F HN 0.324 nan 8.300 nan 0.000 0.450 67 P HA 0.168 nan 4.420 nan 0.000 0.267 67 P C 0.418 177.639 177.300 -0.131 0.000 1.205 67 P CA 0.077 63.149 63.100 -0.048 0.000 0.765 67 P CB 0.719 32.433 31.700 0.023 0.000 0.828 68 M N 1.868 121.413 119.600 -0.091 0.000 2.254 68 M HA -0.095 4.384 4.480 -0.002 0.000 0.265 68 M C 1.001 177.421 176.300 0.199 0.000 1.066 68 M CA 1.342 56.645 55.300 0.005 0.000 1.123 68 M CB -0.460 32.205 32.600 0.107 0.000 1.388 68 M HN 0.418 nan 8.290 nan 0.000 0.425 69 M N -1.615 118.087 119.600 0.170 0.000 7.319 69 M HA -0.348 4.131 4.480 -0.002 0.000 0.104 69 M C 1.079 177.582 176.300 0.337 0.000 0.480 69 M CA 1.204 56.632 55.300 0.213 0.000 1.311 69 M CB -1.354 31.354 32.600 0.180 0.000 0.421 69 M HN 0.032 nan 8.290 nan 0.000 0.175 70 S N -0.185 115.660 115.700 0.242 0.000 2.500 70 S HA -0.116 4.353 4.470 -0.002 0.000 0.239 70 S C 1.591 176.217 174.600 0.042 0.000 0.989 70 S CA 1.624 59.908 58.200 0.141 0.000 0.951 70 S CB -0.858 62.380 63.200 0.062 0.000 0.759 70 S HN 0.807 nan 8.310 nan 0.000 0.523 71 T N 0.538 115.188 114.554 0.161 0.000 2.977 71 T HA -0.126 4.223 4.350 -0.002 0.000 0.271 71 T C 1.545 176.316 174.700 0.119 0.000 1.105 71 T CA 0.946 63.129 62.100 0.139 0.000 1.116 71 T CB -0.858 68.162 68.868 0.253 0.000 0.878 71 T HN 0.581 nan 8.240 nan 0.000 0.509 72 F N 2.140 122.144 119.950 0.090 0.000 2.333 72 F HA 0.183 4.708 4.527 -0.002 0.000 0.300 72 F C 1.902 177.730 175.800 0.046 0.000 1.083 72 F CA 0.395 58.433 58.000 0.064 0.000 1.395 72 F CB -0.560 38.458 39.000 0.030 0.000 1.056 72 F HN 0.049 nan 8.300 nan 0.000 0.529 73 K N 0.912 120.787 120.400 -0.876 0.000 2.152 73 K HA -0.105 4.214 4.320 -0.002 0.000 0.206 73 K C 2.077 178.506 176.600 -0.284 0.000 1.048 73 K CA 1.434 57.263 56.287 -0.765 0.000 0.933 73 K CB -0.497 31.624 32.500 -0.632 0.000 0.721 73 K HN 0.300 nan 8.250 nan 0.000 0.447 74 V N 1.812 121.650 119.914 -0.126 0.000 2.358 74 V HA -0.216 3.903 4.120 -0.002 0.000 0.246 74 V C 2.119 178.247 176.094 0.057 0.000 1.047 74 V CA 1.547 63.849 62.300 0.003 0.000 1.035 74 V CB -0.382 31.473 31.823 0.052 0.000 0.658 74 V HN 0.278 nan 8.190 nan 0.000 0.452 75 L N -0.791 120.487 121.223 0.091 0.000 2.056 75 L HA -0.166 4.173 4.340 -0.002 0.000 0.207 75 L C 2.482 179.416 176.870 0.107 0.000 1.078 75 L CA 1.181 56.128 54.840 0.178 0.000 0.749 75 L CB -0.749 41.457 42.059 0.245 0.000 0.901 75 L HN 0.347 nan 8.230 nan 0.000 0.433 76 L N 0.028 121.283 121.223 0.054 0.000 1.989 76 L HA -0.228 4.110 4.340 -0.002 0.000 0.211 76 L C 2.501 179.324 176.870 -0.078 0.000 1.071 76 L CA 1.914 56.750 54.840 -0.007 0.000 0.749 76 L CB -0.686 41.368 42.059 -0.008 0.000 0.890 76 L HN 0.241 nan 8.230 nan 0.000 0.431 77 c N 0.210 118.775 118.600 -0.058 0.000 2.432 77 c HA 0.023 4.592 4.570 -0.002 0.000 0.280 77 c C 2.739 176.865 174.090 0.060 0.000 1.353 77 c CA 0.422 56.748 56.329 -0.004 0.000 1.766 77 c CB -1.972 40.534 42.510 -0.006 0.000 1.924 77 c HN 0.789 nan 8.230 nan 0.000 0.509 78 G N 0.535 109.363 108.800 0.047 0.000 2.402 78 G HA2 -0.018 3.940 3.960 -0.002 0.000 0.216 78 G HA3 -0.018 3.940 3.960 -0.002 0.000 0.216 78 G C 1.876 176.688 174.900 -0.146 0.000 1.162 78 G CA 0.951 46.094 45.100 0.071 0.000 0.777 78 G HN 0.581 nan 8.290 nan 0.000 0.539 79 A N 0.167 122.672 122.820 -0.525 0.000 1.902 79 A HA 0.089 4.408 4.320 -0.002 0.000 0.217 79 A C 2.602 179.942 177.584 -0.406 0.000 1.181 79 A CA 1.763 53.181 52.037 -1.032 0.000 0.623 79 A CB -0.638 17.708 19.000 -1.089 0.000 0.818 79 A HN 0.243 nan 8.150 nan 0.000 0.443 80 V N 0.136 119.924 119.914 -0.210 0.000 2.287 80 V HA -0.277 3.842 4.120 -0.002 0.000 0.248 80 V C 2.568 178.647 176.094 -0.024 0.000 1.053 80 V CA 2.056 64.305 62.300 -0.085 0.000 1.027 80 V CB -0.771 31.031 31.823 -0.035 0.000 0.646 80 V HN 0.579 nan 8.190 nan 0.000 0.447 81 L N 0.765 121.999 121.223 0.018 0.000 2.083 81 L HA -0.172 4.167 4.340 -0.002 0.000 0.209 81 L C 2.723 179.611 176.870 0.031 0.000 1.083 81 L CA 1.785 56.657 54.840 0.054 0.000 0.752 81 L CB -0.704 41.406 42.059 0.084 0.000 0.899 81 L HN 0.573 nan 8.230 nan 0.000 0.433 82 S N -0.176 115.529 115.700 0.008 0.000 2.382 82 S HA -0.177 4.291 4.470 -0.002 0.000 0.228 82 S C 2.032 176.654 174.600 0.036 0.000 1.027 82 S CA 0.691 58.924 58.200 0.056 0.000 0.991 82 S CB -0.379 62.914 63.200 0.154 0.000 0.823 82 S HN 0.403 nan 8.310 nan 0.000 0.469 83 R N 0.734 121.232 120.500 -0.003 0.000 2.092 83 R HA 0.060 4.399 4.340 -0.002 0.000 0.231 83 R C 2.349 178.661 176.300 0.020 0.000 1.119 83 R CA 1.267 57.372 56.100 0.008 0.000 0.970 83 R CB -0.962 29.333 30.300 -0.010 0.000 0.864 83 R HN 0.371 nan 8.270 nan 0.000 0.440 84 V N 2.025 121.952 119.914 0.022 0.000 2.343 84 V HA -0.242 3.877 4.120 -0.002 0.000 0.247 84 V C 1.625 177.734 176.094 0.026 0.000 1.051 84 V CA 2.011 64.328 62.300 0.028 0.000 1.036 84 V CB -0.481 31.365 31.823 0.037 0.000 0.654 84 V HN 0.211 nan 8.190 nan 0.000 0.451 85 D N 0.538 120.955 120.400 0.029 0.000 2.149 85 D HA -0.116 4.523 4.640 -0.002 0.000 0.198 85 D C 2.044 178.361 176.300 0.030 0.000 0.990 85 D CA 1.669 55.686 54.000 0.029 0.000 0.839 85 D CB -0.293 40.530 40.800 0.037 0.000 0.948 85 D HN 0.471 nan 8.370 nan 0.000 0.460 86 A N -0.617 122.223 122.820 0.034 0.000 2.206 86 A HA 0.380 4.699 4.320 -0.002 0.000 0.211 86 A C 1.842 179.442 177.584 0.027 0.000 1.158 86 A CA 1.242 53.299 52.037 0.034 0.000 0.761 86 A CB -0.228 18.797 19.000 0.042 0.000 0.801 86 A HN 0.275 nan 8.150 nan 0.000 0.473 87 G N -0.960 107.855 108.800 0.025 0.000 2.179 87 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.260 87 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.260 87 G C 0.647 175.560 174.900 0.022 0.000 0.977 87 G CA 0.585 45.698 45.100 0.022 0.000 0.641 87 G HN 0.651 nan 8.290 nan 0.000 0.533 88 Q N -0.446 119.367 119.800 0.023 0.000 2.403 88 Q HA 0.411 4.750 4.340 -0.002 0.000 0.203 88 Q C 0.734 176.746 176.000 0.020 0.000 0.932 88 Q CA 1.132 56.948 55.803 0.022 0.000 0.945 88 Q CB 0.519 29.270 28.738 0.023 0.000 1.045 88 Q HN 0.541 nan 8.270 nan 0.000 0.511 89 E N 0.834 121.046 120.200 0.020 0.000 2.412 89 E HA 0.153 4.502 4.350 -0.002 0.000 0.279 89 E C -1.709 174.905 176.600 0.023 0.000 0.984 89 E CA -0.646 55.766 56.400 0.019 0.000 0.788 89 E CB 1.295 31.003 29.700 0.015 0.000 1.277 89 E HN 0.007 nan 8.360 nan 0.000 0.455 90 Q N 3.562 123.376 119.800 0.024 0.000 2.337 90 Q HA 0.366 4.704 4.340 -0.002 0.000 0.270 90 Q C 0.444 176.464 176.000 0.034 0.000 1.043 90 Q CA -0.610 55.209 55.803 0.027 0.000 0.794 90 Q CB 1.895 30.647 28.738 0.022 0.000 1.281 90 Q HN 0.671 nan 8.270 nan 0.000 0.446 91 L N 1.130 122.381 121.223 0.046 0.000 2.131 91 L HA -0.116 4.222 4.340 -0.002 0.000 0.210 91 L C 1.871 178.768 176.870 0.047 0.000 1.092 91 L CA 1.806 56.686 54.840 0.068 0.000 0.759 91 L CB -0.253 41.863 42.059 0.094 0.000 0.903 91 L HN 0.916 nan 8.230 nan 0.000 0.435 92 G N -0.727 108.092 108.800 0.032 0.000 2.813 92 G HA2 -0.114 3.844 3.960 -0.002 0.000 0.209 92 G HA3 -0.114 3.844 3.960 -0.002 0.000 0.209 92 G C 0.873 175.778 174.900 0.008 0.000 1.150 92 G CA -0.426 44.686 45.100 0.020 0.000 0.785 92 G HN 0.188 nan 8.290 nan 0.000 0.535 93 R N 0.818 121.323 120.500 0.009 0.000 2.484 93 R HA 0.175 4.514 4.340 -0.002 0.000 0.293 93 R C 0.271 176.557 176.300 -0.023 0.000 1.023 93 R CA -0.449 55.651 56.100 0.001 0.000 1.037 93 R CB 0.276 30.582 30.300 0.009 0.000 0.951 93 R HN 0.156 nan 8.270 nan 0.000 0.418 94 R N 4.721 125.196 120.500 -0.042 0.000 2.357 94 R HA 0.268 4.607 4.340 -0.002 0.000 0.296 94 R C -0.642 175.554 176.300 -0.173 0.000 1.052 94 R CA -0.300 55.728 56.100 -0.121 0.000 0.988 94 R CB 0.661 30.868 30.300 -0.155 0.000 1.025 94 R HN 0.578 nan 8.270 nan 0.000 0.469 95 I N 4.271 124.724 120.570 -0.196 0.000 2.404 95 I HA 0.283 4.451 4.170 -0.002 0.000 0.293 95 I C -0.215 175.782 176.117 -0.200 0.000 0.992 95 I CA -0.849 60.381 61.300 -0.117 0.000 1.149 95 I CB 1.587 39.590 38.000 0.006 0.000 1.315 95 I HN 0.556 nan 8.210 nan 0.000 0.446 96 H N 5.901 125.039 119.070 0.114 0.000 2.472 96 H HA 0.514 5.069 4.556 -0.002 0.000 0.338 96 H C -1.178 174.235 175.328 0.141 0.000 1.133 96 H CA -0.271 55.806 56.048 0.049 0.000 1.216 96 H CB 1.936 31.688 29.762 -0.017 0.000 1.497 96 H HN 0.524 nan 8.280 nan 0.000 0.500 97 Y N -0.970 119.407 120.300 0.128 0.000 2.689 97 Y HA 0.576 5.125 4.550 -0.002 0.000 0.333 97 Y C -0.574 175.363 175.900 0.061 0.000 1.190 97 Y CA -1.180 56.962 58.100 0.070 0.000 1.063 97 Y CB 0.898 39.381 38.460 0.039 0.000 1.294 97 Y HN 0.572 nan 8.280 nan 0.000 0.466 98 S N -0.866 114.934 115.700 0.168 0.000 2.732 98 S HA 0.304 4.772 4.470 -0.002 0.000 0.293 98 S C 0.272 174.950 174.600 0.130 0.000 1.159 98 S CA -0.713 57.520 58.200 0.056 0.000 0.847 98 S CB 1.931 65.146 63.200 0.024 0.000 1.169 98 S HN 0.832 nan 8.310 nan 0.000 0.501 99 Q N 0.766 120.605 119.800 0.066 0.000 2.217 99 Q HA -0.190 4.148 4.340 -0.002 0.000 0.209 99 Q C 1.943 177.983 176.000 0.067 0.000 0.988 99 Q CA 1.855 57.699 55.803 0.069 0.000 0.878 99 Q CB -0.313 28.445 28.738 0.032 0.000 0.909 99 Q HN 0.733 nan 8.270 nan 0.000 0.424 100 N N 0.156 118.888 118.700 0.054 0.000 2.289 100 N HA -0.172 4.566 4.740 -0.002 0.000 0.184 100 N C 0.534 176.066 175.510 0.037 0.000 1.016 100 N CA 1.245 54.316 53.050 0.035 0.000 0.872 100 N CB 0.091 38.589 38.487 0.018 0.000 0.973 100 N HN 0.314 nan 8.380 nan 0.000 0.433 101 D N 0.516 120.962 120.400 0.075 0.000 2.323 101 D HA 0.041 4.680 4.640 -0.002 0.000 0.209 101 D C 0.440 176.762 176.300 0.037 0.000 0.973 101 D CA 0.039 54.072 54.000 0.055 0.000 0.874 101 D CB 0.458 41.315 40.800 0.095 0.000 0.930 101 D HN 0.304 nan 8.370 nan 0.000 0.521 102 L N 2.103 123.363 121.223 0.063 0.000 2.513 102 L HA 0.054 4.393 4.340 -0.002 0.000 0.272 102 L C 0.614 177.500 176.870 0.027 0.000 1.187 102 L CA -0.200 54.664 54.840 0.040 0.000 0.895 102 L CB 0.588 42.684 42.059 0.061 0.000 1.147 102 L HN -0.160 nan 8.230 nan 0.000 0.483 103 V N 0.048 119.976 119.914 0.023 0.000 3.166 103 V HA 0.468 4.587 4.120 -0.002 0.000 0.317 103 V C 0.139 176.266 176.094 0.055 0.000 1.136 103 V CA -1.214 61.111 62.300 0.043 0.000 1.035 103 V CB 1.596 33.455 31.823 0.060 0.000 1.110 103 V HN 0.636 nan 8.190 nan 0.000 0.450 104 E N 0.733 120.981 120.200 0.080 0.000 2.502 104 E HA 0.035 4.383 4.350 -0.002 0.000 0.261 104 E C -0.660 176.050 176.600 0.182 0.000 0.974 104 E CA 0.710 57.177 56.400 0.112 0.000 0.936 104 E CB -0.057 29.711 29.700 0.114 0.000 0.926 104 E HN 0.959 nan 8.360 nan 0.000 0.459 105 Y N 1.364 121.678 120.300 0.023 0.000 2.947 105 Y HA -0.290 4.259 4.550 -0.002 0.000 0.124 105 Y C -1.033 174.875 175.900 0.013 0.000 1.908 105 Y CA 0.595 58.707 58.100 0.019 0.000 0.975 105 Y CB -1.428 37.045 38.460 0.022 0.000 1.591 105 Y HN 0.342 nan 8.280 nan 0.000 0.340 106 S N 5.221 120.694 115.700 -0.379 0.000 2.300 106 S HA 0.237 4.706 4.470 -0.002 0.000 0.172 106 S C -1.424 173.000 174.600 -0.292 0.000 1.484 106 S CA -0.180 57.834 58.200 -0.310 0.000 1.265 106 S CB 1.062 64.181 63.200 -0.135 0.000 1.313 106 S HN 0.444 nan 8.310 nan 0.000 0.387 107 P HA -0.079 nan 4.420 nan 0.000 0.218 107 P C 1.229 178.453 177.300 -0.127 0.000 1.148 107 P CA 0.919 63.861 63.100 -0.264 0.000 0.822 107 P CB 0.113 31.639 31.700 -0.290 0.000 0.784 108 V N 0.048 119.900 119.914 -0.103 0.000 2.492 108 V HA -0.109 4.010 4.120 -0.002 0.000 0.241 108 V C 2.732 178.905 176.094 0.131 0.000 1.041 108 V CA 2.263 64.578 62.300 0.025 0.000 1.057 108 V CB -1.971 29.859 31.823 0.011 0.000 0.711 108 V HN 0.197 nan 8.190 nan 0.000 0.468 109 T N -1.151 113.425 114.554 0.038 0.000 2.833 109 T HA -0.259 4.090 4.350 -0.002 0.000 0.269 109 T C 1.694 176.527 174.700 0.223 0.000 1.054 109 T CA 1.761 63.919 62.100 0.096 0.000 1.135 109 T CB -0.352 68.383 68.868 -0.221 0.000 0.869 109 T HN 0.581 nan 8.240 nan 0.000 0.466 110 E N 2.148 122.396 120.200 0.079 0.000 2.110 110 E HA -0.208 4.140 4.350 -0.002 0.000 0.193 110 E C 2.141 178.756 176.600 0.025 0.000 0.988 110 E CA 1.215 57.653 56.400 0.064 0.000 0.804 110 E CB -0.132 29.564 29.700 -0.006 0.000 0.745 110 E HN 0.787 nan 8.360 nan 0.000 0.458 111 K N -0.845 119.522 120.400 -0.054 0.000 2.487 111 K HA -0.065 4.253 4.320 -0.002 0.000 0.192 111 K C 0.513 176.852 176.600 -0.435 0.000 1.027 111 K CA 0.720 56.863 56.287 -0.240 0.000 1.054 111 K CB 0.174 32.483 32.500 -0.318 0.000 0.824 111 K HN 0.240 nan 8.250 nan 0.000 0.510 112 H N 0.569 119.687 119.070 0.080 0.000 2.767 112 H HA 0.194 4.748 4.556 -0.002 0.000 0.260 112 H C 1.415 176.711 175.328 -0.053 0.000 1.172 112 H CA -0.251 55.831 56.048 0.058 0.000 1.048 112 H CB 0.456 30.283 29.762 0.108 0.000 1.697 112 H HN 0.076 nan 8.280 nan 0.000 0.606 113 L N 0.335 121.540 121.223 -0.030 0.000 2.089 113 L HA -0.234 4.105 4.340 -0.002 0.000 0.213 113 L C 2.259 178.981 176.870 -0.246 0.000 1.079 113 L CA 1.733 56.414 54.840 -0.264 0.000 0.758 113 L CB -0.528 41.471 42.059 -0.099 0.000 0.891 113 L HN 0.193 nan 8.230 nan 0.000 0.433 114 T N -1.306 113.188 114.554 -0.101 0.000 2.732 114 T HA -0.141 4.207 4.350 -0.002 0.000 0.261 114 T C 1.361 176.054 174.700 -0.011 0.000 1.040 114 T CA 1.465 63.532 62.100 -0.055 0.000 1.145 114 T CB -0.110 68.741 68.868 -0.027 0.000 0.866 114 T HN 0.355 nan 8.240 nan 0.000 0.427 115 D N 0.232 120.651 120.400 0.032 0.000 2.367 115 D HA 0.305 4.943 4.640 -0.002 0.000 0.207 115 D C 1.269 177.615 176.300 0.076 0.000 1.034 115 D CA 0.624 54.674 54.000 0.083 0.000 0.861 115 D CB 0.384 41.235 40.800 0.085 0.000 0.943 115 D HN 0.494 nan 8.370 nan 0.000 0.515 116 G N 1.037 109.829 108.800 -0.014 0.000 2.725 116 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.220 116 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.220 116 G C -0.562 174.336 174.900 -0.005 0.000 1.357 116 G CA -0.378 44.661 45.100 -0.100 0.000 0.866 116 G HN 0.130 nan 8.290 nan 0.000 0.548 117 M N 0.236 119.835 119.600 -0.002 0.000 2.465 117 M HA 0.477 4.955 4.480 -0.002 0.000 0.284 117 M C 0.480 176.734 176.300 -0.076 0.000 1.212 117 M CA -0.328 54.941 55.300 -0.052 0.000 0.910 117 M CB 2.650 35.233 32.600 -0.028 0.000 1.725 117 M HN 1.153 nan 8.290 nan 0.000 0.477 118 T N -1.270 113.235 114.554 -0.082 0.000 2.828 118 T HA 0.325 4.673 4.350 -0.002 0.000 0.290 118 T C 1.102 175.770 174.700 -0.054 0.000 1.019 118 T CA -0.859 61.207 62.100 -0.057 0.000 1.031 118 T CB 0.978 69.826 68.868 -0.032 0.000 1.001 118 T HN 0.413 nan 8.240 nan 0.000 0.531 119 V N 1.592 121.487 119.914 -0.032 0.000 2.282 119 V HA -0.220 3.898 4.120 -0.002 0.000 0.249 119 V C 3.009 179.078 176.094 -0.043 0.000 1.057 119 V CA 2.503 64.783 62.300 -0.034 0.000 1.032 119 V CB -1.054 30.769 31.823 -0.000 0.000 0.645 119 V HN 0.992 nan 8.190 nan 0.000 0.447 120 R N 0.241 120.760 120.500 0.033 0.000 2.083 120 R HA -0.240 4.099 4.340 -0.002 0.000 0.237 120 R C 2.210 178.499 176.300 -0.018 0.000 1.137 120 R CA 2.336 58.515 56.100 0.132 0.000 0.951 120 R CB -0.329 30.087 30.300 0.193 0.000 0.851 120 R HN 0.628 nan 8.270 nan 0.000 0.434 121 E N 0.400 120.567 120.200 -0.055 0.000 2.150 121 E HA -0.162 4.187 4.350 -0.002 0.000 0.193 121 E C 2.099 178.576 176.600 -0.205 0.000 0.985 121 E CA 1.323 57.652 56.400 -0.117 0.000 0.814 121 E CB -0.050 29.573 29.700 -0.127 0.000 0.752 121 E HN 0.374 nan 8.360 nan 0.000 0.466 122 L N 0.019 121.120 121.223 -0.204 0.000 2.056 122 L HA -0.190 4.148 4.340 -0.002 0.000 0.207 122 L C 2.503 179.161 176.870 -0.353 0.000 1.078 122 L CA 0.675 55.375 54.840 -0.232 0.000 0.749 122 L CB -0.289 41.664 42.059 -0.176 0.000 0.901 122 L HN 0.290 nan 8.230 nan 0.000 0.433 123 c N -1.296 117.000 118.600 -0.506 0.000 2.440 123 c HA -0.160 4.408 4.570 -0.002 0.000 0.278 123 c C 3.367 176.787 174.090 -1.116 0.000 1.295 123 c CA 1.341 57.158 56.329 -0.853 0.000 1.738 123 c CB -0.534 41.203 42.510 -1.288 0.000 1.987 123 c HN 0.589 nan 8.230 nan 0.000 0.492 124 S N 0.521 115.577 115.700 -1.074 0.000 2.368 124 S HA -0.127 4.341 4.470 -0.002 0.000 0.225 124 S C 2.010 176.371 174.600 -0.398 0.000 1.030 124 S CA 1.724 59.442 58.200 -0.803 0.000 0.999 124 S CB -0.271 62.747 63.200 -0.304 0.000 0.844 124 S HN 0.620 nan 8.310 nan 0.000 0.459 125 A N 1.123 123.760 122.820 -0.305 0.000 1.930 125 A HA 0.309 4.628 4.320 -0.002 0.000 0.217 125 A C 2.447 179.918 177.584 -0.189 0.000 1.175 125 A CA 1.668 53.590 52.037 -0.192 0.000 0.627 125 A CB -1.279 17.625 19.000 -0.159 0.000 0.815 125 A HN 0.746 nan 8.150 nan 0.000 0.443 126 A N -0.129 122.539 122.820 -0.253 0.000 1.898 126 A HA -0.033 4.286 4.320 -0.002 0.000 0.216 126 A C 2.119 179.585 177.584 -0.197 0.000 1.181 126 A CA 1.553 53.457 52.037 -0.221 0.000 0.620 126 A CB -0.496 18.341 19.000 -0.271 0.000 0.819 126 A HN 0.487 nan 8.150 nan 0.000 0.442 127 I N -0.396 120.031 120.570 -0.237 0.000 2.235 127 I HA -0.156 4.013 4.170 -0.002 0.000 0.241 127 I C 2.873 178.952 176.117 -0.063 0.000 1.085 127 I CA 1.727 62.944 61.300 -0.138 0.000 1.378 127 I CB -0.466 37.476 38.000 -0.097 0.000 1.076 127 I HN 0.510 nan 8.210 nan 0.000 0.415 128 T N -1.366 113.149 114.554 -0.065 0.000 2.904 128 T HA -0.032 4.317 4.350 -0.002 0.000 0.267 128 T C 1.558 176.260 174.700 0.003 0.000 1.059 128 T CA 0.861 62.955 62.100 -0.010 0.000 1.137 128 T CB 0.101 68.976 68.868 0.012 0.000 0.879 128 T HN 0.078 nan 8.240 nan 0.000 0.467 129 M N 0.190 119.785 119.600 -0.009 0.000 2.306 129 M HA 0.412 4.891 4.480 -0.002 0.000 0.292 129 M C 1.065 177.437 176.300 0.120 0.000 1.018 129 M CA 0.077 55.401 55.300 0.040 0.000 1.007 129 M CB -0.006 32.588 32.600 -0.009 0.000 1.510 129 M HN 0.377 nan 8.290 nan 0.000 0.537 130 S N 2.597 118.336 115.700 0.064 0.000 3.641 130 S HA -0.132 4.336 4.470 -0.002 0.000 0.346 130 S C 0.096 174.808 174.600 0.186 0.000 1.074 130 S CA 0.387 58.658 58.200 0.119 0.000 1.026 130 S CB -1.285 62.010 63.200 0.158 0.000 0.908 130 S HN 0.634 nan 8.310 nan 0.000 0.479 131 D N 0.907 121.309 120.400 0.003 0.000 2.382 131 D HA 0.080 4.719 4.640 -0.002 0.000 0.259 131 D C 1.309 177.593 176.300 -0.026 0.000 1.224 131 D CA -0.095 53.847 54.000 -0.096 0.000 0.894 131 D CB 0.325 41.035 40.800 -0.151 0.000 1.127 131 D HN 0.374 nan 8.370 nan 0.000 0.487 132 N N 2.253 120.979 118.700 0.043 0.000 2.188 132 N HA -0.110 4.629 4.740 -0.002 0.000 0.184 132 N C 1.513 177.053 175.510 0.049 0.000 1.018 132 N CA 0.970 54.080 53.050 0.100 0.000 0.858 132 N CB -0.017 38.572 38.487 0.169 0.000 0.989 132 N HN 0.435 nan 8.380 nan 0.000 0.426 133 T N 1.033 115.569 114.554 -0.030 0.000 2.777 133 T HA 0.001 4.349 4.350 -0.002 0.000 0.266 133 T C 2.009 176.630 174.700 -0.130 0.000 1.040 133 T CA 1.168 63.219 62.100 -0.082 0.000 1.141 133 T CB -0.305 68.469 68.868 -0.157 0.000 0.868 133 T HN 0.295 nan 8.240 nan 0.000 0.444 134 A N 1.737 124.458 122.820 -0.164 0.000 1.892 134 A HA -0.021 4.297 4.320 -0.002 0.000 0.218 134 A C 2.648 180.172 177.584 -0.101 0.000 1.188 134 A CA 2.142 54.073 52.037 -0.178 0.000 0.631 134 A CB -1.230 17.660 19.000 -0.183 0.000 0.822 134 A HN 0.523 nan 8.150 nan 0.000 0.447 135 A N -0.087 122.704 122.820 -0.047 0.000 1.902 135 A HA -0.213 4.105 4.320 -0.002 0.000 0.217 135 A C 1.942 179.614 177.584 0.148 0.000 1.181 135 A CA 1.953 54.005 52.037 0.025 0.000 0.623 135 A CB -0.689 18.339 19.000 0.046 0.000 0.818 135 A HN 0.550 nan 8.150 nan 0.000 0.443 136 N N 0.194 119.001 118.700 0.177 0.000 2.104 136 N HA -0.111 4.627 4.740 -0.002 0.000 0.190 136 N C 1.625 177.281 175.510 0.244 0.000 1.024 136 N CA 1.462 54.686 53.050 0.290 0.000 0.853 136 N CB -0.543 38.090 38.487 0.244 0.000 1.008 136 N HN 0.524 nan 8.380 nan 0.000 0.424 137 L N 0.316 121.588 121.223 0.082 0.000 2.046 137 L HA -0.121 4.218 4.340 -0.002 0.000 0.208 137 L C 2.148 179.060 176.870 0.069 0.000 1.077 137 L CA 0.851 55.718 54.840 0.045 0.000 0.747 137 L CB -0.480 41.535 42.059 -0.074 0.000 0.896 137 L HN 0.133 nan 8.230 nan 0.000 0.432 138 L N -0.772 120.471 121.223 0.033 0.000 2.046 138 L HA -0.235 4.104 4.340 -0.002 0.000 0.208 138 L C 2.545 179.447 176.870 0.054 0.000 1.077 138 L CA 1.062 55.911 54.840 0.016 0.000 0.747 138 L CB -0.459 41.574 42.059 -0.042 0.000 0.896 138 L HN 0.252 nan 8.230 nan 0.000 0.432 139 L N -0.569 120.715 121.223 0.100 0.000 2.012 139 L HA -0.255 4.084 4.340 -0.002 0.000 0.210 139 L C 2.667 179.599 176.870 0.103 0.000 1.073 139 L CA 1.782 56.639 54.840 0.028 0.000 0.748 139 L CB -0.499 41.490 42.059 -0.117 0.000 0.891 139 L HN 0.321 nan 8.230 nan 0.000 0.431 140 T N -1.741 113.022 114.554 0.348 0.000 2.684 140 T HA -0.232 4.116 4.350 -0.002 0.000 0.267 140 T C 1.801 176.608 174.700 0.179 0.000 1.036 140 T CA 1.950 64.278 62.100 0.380 0.000 1.148 140 T CB -0.325 68.726 68.868 0.305 0.000 0.863 140 T HN 0.317 nan 8.240 nan 0.000 0.436 141 T N 2.160 116.785 114.554 0.118 0.000 2.737 141 T HA -0.089 4.260 4.350 -0.002 0.000 0.269 141 T C 1.772 176.499 174.700 0.044 0.000 1.040 141 T CA 1.351 63.491 62.100 0.067 0.000 1.142 141 T CB -0.449 68.443 68.868 0.040 0.000 0.861 141 T HN 0.665 nan 8.240 nan 0.000 0.456 142 I N -2.482 118.105 120.570 0.029 0.000 3.793 142 I HA 0.496 4.665 4.170 -0.002 0.000 0.315 142 I C 1.340 177.466 176.117 0.015 0.000 1.275 142 I CA 0.372 61.672 61.300 0.000 0.000 1.214 142 I CB 0.127 38.099 38.000 -0.047 0.000 1.018 142 I HN 0.237 nan 8.210 nan 0.000 0.439 143 G N 0.377 109.206 108.800 0.049 0.000 2.168 143 G HA2 0.146 4.105 3.960 -0.002 0.000 0.197 143 G HA3 0.146 4.105 3.960 -0.002 0.000 0.197 143 G C 0.645 175.574 174.900 0.048 0.000 0.997 143 G CA -0.349 44.786 45.100 0.058 0.000 0.658 143 G HN 1.504 nan 8.290 nan 0.000 0.513 144 G N -0.796 107.995 108.800 -0.016 0.000 2.712 144 G HA2 0.235 4.194 3.960 -0.002 0.000 0.683 144 G HA3 0.235 4.194 3.960 -0.002 0.000 0.683 144 G C -0.953 173.760 174.900 -0.312 0.000 1.320 144 G CA 0.181 45.147 45.100 -0.224 0.000 0.847 144 G HN 0.568 nan 8.290 nan 0.000 0.553 145 P HA -0.101 nan 4.420 nan 0.000 0.216 145 P C 1.815 179.008 177.300 -0.178 0.000 1.150 145 P CA 1.749 64.617 63.100 -0.388 0.000 0.843 145 P CB 0.036 31.445 31.700 -0.485 0.000 0.787 146 K N -0.297 120.032 120.400 -0.118 0.000 2.097 146 K HA -0.163 4.156 4.320 -0.002 0.000 0.206 146 K C 1.879 178.467 176.600 -0.020 0.000 1.049 146 K CA 1.199 57.455 56.287 -0.052 0.000 0.933 146 K CB -0.127 32.358 32.500 -0.025 0.000 0.717 146 K HN 0.126 nan 8.250 nan 0.000 0.442 147 E N 0.728 120.917 120.200 -0.017 0.000 2.072 147 E HA -0.153 4.196 4.350 -0.002 0.000 0.190 147 E C 1.991 178.633 176.600 0.070 0.000 0.982 147 E CA 0.476 56.891 56.400 0.025 0.000 0.803 147 E CB -0.274 29.435 29.700 0.015 0.000 0.755 147 E HN 0.145 nan 8.360 nan 0.000 0.453 148 L N 1.393 122.633 121.223 0.028 0.000 2.046 148 L HA -0.131 4.208 4.340 -0.002 0.000 0.208 148 L C 2.120 179.103 176.870 0.190 0.000 1.077 148 L CA 1.914 56.814 54.840 0.100 0.000 0.747 148 L CB -0.994 41.083 42.059 0.031 0.000 0.896 148 L HN 0.023 nan 8.230 nan 0.000 0.432 149 T N -0.052 114.553 114.554 0.085 0.000 2.746 149 T HA -0.154 4.195 4.350 -0.002 0.000 0.267 149 T C 1.903 176.674 174.700 0.118 0.000 1.039 149 T CA 1.362 63.513 62.100 0.085 0.000 1.142 149 T CB -0.545 68.334 68.868 0.018 0.000 0.866 149 T HN 0.535 nan 8.240 nan 0.000 0.444 150 A N 1.007 123.887 122.820 0.100 0.000 1.933 150 A HA -0.015 4.303 4.320 -0.002 0.000 0.218 150 A C 1.997 179.680 177.584 0.165 0.000 1.175 150 A CA 1.297 53.391 52.037 0.094 0.000 0.628 150 A CB -0.913 18.121 19.000 0.056 0.000 0.814 150 A HN 0.528 nan 8.150 nan 0.000 0.444 151 F N 0.703 120.687 119.950 0.056 0.000 2.134 151 F HA -0.133 4.392 4.527 -0.002 0.000 0.299 151 F C 1.816 177.667 175.800 0.086 0.000 1.097 151 F CA 1.715 59.754 58.000 0.064 0.000 1.264 151 F CB -0.288 38.742 39.000 0.051 0.000 1.001 151 F HN 0.141 nan 8.300 nan 0.000 0.479 152 L N -0.476 120.735 121.223 -0.021 0.000 2.017 152 L HA -0.237 4.102 4.340 -0.002 0.000 0.208 152 L C 2.552 179.391 176.870 -0.051 0.000 1.073 152 L CA 1.868 56.640 54.840 -0.114 0.000 0.745 152 L CB -1.180 40.925 42.059 0.077 0.000 0.894 152 L HN 0.228 nan 8.230 nan 0.000 0.432 153 H N 0.361 119.418 119.070 -0.022 0.000 2.353 153 H HA -0.176 4.379 4.556 -0.002 0.000 0.298 153 H C 2.219 177.570 175.328 0.038 0.000 1.103 153 H CA 1.869 57.937 56.048 0.034 0.000 1.293 153 H CB 0.122 29.844 29.762 -0.066 0.000 1.372 153 H HN 0.242 nan 8.280 nan 0.000 0.501 154 N N 0.210 118.958 118.700 0.081 0.000 2.289 154 N HA -0.120 4.618 4.740 -0.002 0.000 0.184 154 N C 1.508 176.968 175.510 -0.084 0.000 1.016 154 N CA 1.502 54.562 53.050 0.016 0.000 0.872 154 N CB -0.052 38.439 38.487 0.006 0.000 0.973 154 N HN 0.615 nan 8.380 nan 0.000 0.433 155 M N -2.517 116.963 119.600 -0.201 0.000 2.505 155 M HA 0.324 4.802 4.480 -0.002 0.000 0.230 155 M C 0.855 177.063 176.300 -0.153 0.000 1.153 155 M CA 0.490 55.665 55.300 -0.208 0.000 0.997 155 M CB 0.600 32.999 32.600 -0.336 0.000 1.606 155 M HN -0.027 nan 8.290 nan 0.000 0.481 156 G N 0.753 109.470 108.800 -0.138 0.000 2.176 156 G HA2 -0.235 3.723 3.960 -0.002 0.000 0.232 156 G HA3 -0.235 3.723 3.960 -0.002 0.000 0.232 156 G C -0.469 174.269 174.900 -0.270 0.000 0.986 156 G CA 0.170 45.131 45.100 -0.232 0.000 0.643 156 G HN 0.600 nan 8.290 nan 0.000 0.522 157 D N 0.402 120.728 120.400 -0.124 0.000 2.456 157 D HA 0.379 5.018 4.640 -0.002 0.000 0.219 157 D C 0.954 177.291 176.300 0.062 0.000 1.126 157 D CA -0.393 53.572 54.000 -0.059 0.000 0.890 157 D CB -0.301 40.485 40.800 -0.023 0.000 1.025 157 D HN 0.564 nan 8.370 nan 0.000 0.511 158 H N 1.718 120.686 119.070 -0.171 0.000 2.519 158 H HA 0.138 4.692 4.556 -0.002 0.000 0.289 158 H C 1.149 176.476 175.328 -0.002 0.000 1.040 158 H CA -0.333 55.635 56.048 -0.133 0.000 1.165 158 H CB 1.271 30.926 29.762 -0.179 0.000 1.462 158 H HN 0.201 nan 8.280 nan 0.000 0.555 159 V N -0.296 119.684 119.914 0.109 0.000 2.854 159 V HA -0.041 4.078 4.120 -0.002 0.000 0.236 159 V C 1.014 177.146 176.094 0.063 0.000 1.157 159 V CA 0.584 62.929 62.300 0.074 0.000 1.187 159 V CB 0.676 32.528 31.823 0.049 0.000 0.949 159 V HN 0.208 nan 8.190 nan 0.000 0.488 160 T N 4.548 119.141 114.554 0.065 0.000 2.902 160 T HA 0.335 4.684 4.350 -0.002 0.000 0.301 160 T C -0.047 174.687 174.700 0.057 0.000 1.012 160 T CA 0.237 62.373 62.100 0.060 0.000 1.151 160 T CB -0.083 68.832 68.868 0.079 0.000 0.946 160 T HN 0.612 nan 8.240 nan 0.000 0.542 161 R N 1.899 122.415 120.500 0.027 0.000 2.604 161 R HA 0.704 5.043 4.340 -0.002 0.000 0.281 161 R C -1.905 174.369 176.300 -0.043 0.000 1.020 161 R CA -1.138 54.964 56.100 0.004 0.000 0.899 161 R CB 1.031 31.329 30.300 -0.004 0.000 1.205 161 R HN 0.403 nan 8.270 nan 0.000 0.450 162 L N 2.097 123.273 121.223 -0.077 0.000 2.322 162 L HA 0.440 4.779 4.340 -0.002 0.000 0.281 162 L C -0.795 175.960 176.870 -0.191 0.000 1.014 162 L CA 0.201 54.931 54.840 -0.184 0.000 0.815 162 L CB 1.941 43.838 42.059 -0.271 0.000 1.247 162 L HN 0.867 nan 8.230 nan 0.000 0.421 163 D N 2.114 122.391 120.400 -0.205 0.000 2.457 163 D HA 0.251 4.890 4.640 -0.002 0.000 0.254 163 D C -0.040 176.157 176.300 -0.172 0.000 1.097 163 D CA 0.107 54.015 54.000 -0.153 0.000 0.870 163 D CB 0.582 41.331 40.800 -0.085 0.000 1.253 163 D HN 0.380 nan 8.370 nan 0.000 0.500 164 R N -0.754 119.606 120.500 -0.234 0.000 2.922 164 R HA 0.583 4.921 4.340 -0.002 0.000 0.256 164 R C -1.233 174.861 176.300 -0.345 0.000 1.138 164 R CA -0.924 55.087 56.100 -0.149 0.000 0.995 164 R CB 1.221 31.523 30.300 0.004 0.000 1.226 164 R HN -0.082 nan 8.270 nan 0.000 0.481 165 W N -0.037 121.201 121.300 -0.102 0.000 2.492 165 W HA 0.424 5.083 4.660 -0.002 0.000 0.373 165 W C -0.018 176.470 176.519 -0.051 0.000 1.323 165 W CA -0.655 56.640 57.345 -0.084 0.000 1.406 165 W CB 0.164 29.605 29.460 -0.031 0.000 1.398 165 W HN 0.371 nan 8.180 nan 0.000 0.671 166 N N 1.769 120.627 118.700 0.264 0.000 2.530 166 N HA 0.162 4.900 4.740 -0.002 0.000 0.273 166 N C -1.707 173.904 175.510 0.168 0.000 1.173 166 N CA -0.894 52.272 53.050 0.192 0.000 0.967 166 N CB 1.312 39.928 38.487 0.215 0.000 1.109 166 N HN 0.136 nan 8.380 nan 0.000 0.453 167 P HA 0.113 nan 4.420 nan 0.000 0.257 167 P C 0.190 177.541 177.300 0.085 0.000 1.241 167 P CA 0.459 63.623 63.100 0.107 0.000 0.816 167 P CB 0.507 32.260 31.700 0.087 0.000 1.150 168 E N 1.077 121.328 120.200 0.084 0.000 2.187 168 E HA -0.183 4.166 4.350 -0.002 0.000 0.199 168 E C 1.783 178.404 176.600 0.036 0.000 1.004 168 E CA 1.221 57.658 56.400 0.061 0.000 0.813 168 E CB -1.276 28.468 29.700 0.073 0.000 0.736 168 E HN 0.307 nan 8.360 nan 0.000 0.468 169 L N -0.704 120.530 121.223 0.018 0.000 2.450 169 L HA -0.019 4.319 4.340 -0.002 0.000 0.224 169 L C 1.049 177.920 176.870 0.002 0.000 1.149 169 L CA 1.500 56.318 54.840 -0.037 0.000 0.816 169 L CB -0.307 41.653 42.059 -0.164 0.000 0.932 169 L HN -0.045 nan 8.230 nan 0.000 0.449 170 N N 0.183 118.907 118.700 0.039 0.000 2.270 170 N HA -0.025 4.713 4.740 -0.002 0.000 0.198 170 N C 1.335 176.869 175.510 0.040 0.000 1.117 170 N CA 0.283 53.364 53.050 0.052 0.000 0.845 170 N CB 0.145 38.675 38.487 0.071 0.000 0.980 170 N HN 0.603 nan 8.380 nan 0.000 0.486 171 E N 1.220 121.438 120.200 0.029 0.000 2.118 171 E HA -0.119 4.229 4.350 -0.002 0.000 0.195 171 E C 0.401 177.014 176.600 0.021 0.000 0.992 171 E CA 0.960 57.375 56.400 0.024 0.000 0.804 171 E CB -0.021 29.690 29.700 0.017 0.000 0.741 171 E HN 0.304 nan 8.360 nan 0.000 0.458 172 A N 0.185 123.015 122.820 0.017 0.000 2.791 172 A HA -0.221 4.097 4.320 -0.002 0.000 0.292 172 A C 0.237 177.825 177.584 0.006 0.000 1.487 172 A CA 0.452 52.499 52.037 0.016 0.000 0.760 172 A CB -2.546 16.476 19.000 0.037 0.000 1.031 172 A HN 0.309 nan 8.150 nan 0.000 0.503 173 I N 1.116 121.686 120.570 -0.001 0.000 2.683 173 I HA 0.140 4.308 4.170 -0.002 0.000 0.286 173 I C -1.449 174.658 176.117 -0.017 0.000 1.175 173 I CA -1.344 59.952 61.300 -0.006 0.000 1.429 173 I CB 0.405 38.401 38.000 -0.006 0.000 1.371 173 I HN 0.197 nan 8.210 nan 0.000 0.569 174 P HA -0.035 nan 4.420 nan 0.000 0.264 174 P C -0.151 177.127 177.300 -0.038 0.000 1.183 174 P CA 0.368 63.450 63.100 -0.029 0.000 0.763 174 P CB 0.234 31.922 31.700 -0.020 0.000 0.807 175 N N -1.230 117.436 118.700 -0.057 0.000 2.900 175 N HA -0.195 4.543 4.740 -0.002 0.000 0.240 175 N C 0.016 175.496 175.510 -0.050 0.000 0.953 175 N CA 1.238 54.253 53.050 -0.059 0.000 0.950 175 N CB -1.726 36.734 38.487 -0.045 0.000 1.102 175 N HN 0.522 nan 8.380 nan 0.000 0.593 176 D N 1.355 121.728 120.400 -0.045 0.000 2.351 176 D HA 0.146 4.785 4.640 -0.002 0.000 0.251 176 D C 0.981 177.253 176.300 -0.046 0.000 1.137 176 D CA 0.207 54.185 54.000 -0.037 0.000 0.879 176 D CB 0.654 41.437 40.800 -0.028 0.000 1.181 176 D HN 0.207 nan 8.370 nan 0.000 0.448 177 E N 2.201 122.377 120.200 -0.040 0.000 2.442 177 E HA 0.032 4.381 4.350 -0.002 0.000 0.195 177 E C 0.300 176.876 176.600 -0.040 0.000 1.030 177 E CA 0.003 56.379 56.400 -0.041 0.000 0.869 177 E CB 0.361 30.041 29.700 -0.033 0.000 0.857 177 E HN 0.287 nan 8.360 nan 0.000 0.505 178 R N 2.103 122.580 120.500 -0.038 0.000 2.623 178 R HA -0.035 4.303 4.340 -0.002 0.000 0.271 178 R C -0.208 176.059 176.300 -0.056 0.000 1.043 178 R CA 0.355 56.428 56.100 -0.045 0.000 1.083 178 R CB 0.145 30.422 30.300 -0.040 0.000 0.974 178 R HN 0.095 nan 8.270 nan 0.000 0.436 179 D N 0.288 120.643 120.400 -0.075 0.000 2.723 179 D HA -0.163 4.476 4.640 -0.002 0.000 0.236 179 D C -0.134 176.128 176.300 -0.063 0.000 1.138 179 D CA 1.719 55.664 54.000 -0.093 0.000 0.676 179 D CB -1.109 39.624 40.800 -0.110 0.000 1.069 179 D HN 0.740 nan 8.370 nan 0.000 0.430 180 T N -4.015 110.507 114.554 -0.052 0.000 2.926 180 T HA 0.742 5.090 4.350 -0.002 0.000 0.289 180 T C 0.061 174.738 174.700 -0.038 0.000 1.054 180 T CA -0.478 61.587 62.100 -0.058 0.000 1.015 180 T CB 3.468 72.301 68.868 -0.059 0.000 1.167 180 T HN 0.039 nan 8.240 nan 0.000 0.526 181 T N -0.316 114.204 114.554 -0.057 0.000 2.681 181 T HA 0.678 5.027 4.350 -0.002 0.000 0.296 181 T C -1.562 173.156 174.700 0.031 0.000 1.157 181 T CA -0.895 61.203 62.100 -0.004 0.000 1.025 181 T CB 1.500 70.383 68.868 0.025 0.000 1.441 181 T HN 0.737 nan 8.240 nan 0.000 0.504 182 M N 1.909 121.564 119.600 0.090 0.000 2.465 182 M HA 0.384 4.862 4.480 -0.002 0.000 0.316 182 M C -1.817 174.602 176.300 0.199 0.000 1.121 182 M CA -2.235 53.160 55.300 0.158 0.000 0.934 182 M CB 2.521 35.186 32.600 0.108 0.000 1.692 182 M HN 0.366 nan 8.290 nan 0.000 0.444 183 P HA -0.179 nan 4.420 nan 0.000 0.215 183 P C 0.974 178.342 177.300 0.113 0.000 1.157 183 P CA 1.755 64.982 63.100 0.213 0.000 0.874 183 P CB -0.041 31.753 31.700 0.158 0.000 0.790 184 A N -0.316 122.556 122.820 0.086 0.000 1.933 184 A HA -0.071 4.247 4.320 -0.002 0.000 0.218 184 A C 2.336 179.943 177.584 0.039 0.000 1.175 184 A CA 2.074 54.136 52.037 0.042 0.000 0.628 184 A CB -1.511 17.507 19.000 0.030 0.000 0.814 184 A HN 0.209 nan 8.150 nan 0.000 0.444 185 A N -0.796 122.058 122.820 0.056 0.000 1.855 185 A HA -0.074 4.244 4.320 -0.002 0.000 0.215 185 A C 2.187 179.807 177.584 0.060 0.000 1.191 185 A CA 2.196 54.259 52.037 0.043 0.000 0.613 185 A CB -0.531 18.498 19.000 0.048 0.000 0.829 185 A HN 0.570 nan 8.150 nan 0.000 0.442 186 M N 0.485 120.147 119.600 0.104 0.000 2.108 186 M HA -0.058 4.421 4.480 -0.002 0.000 0.261 186 M C 2.097 178.448 176.300 0.085 0.000 1.066 186 M CA 1.815 57.192 55.300 0.128 0.000 1.107 186 M CB -0.675 32.066 32.600 0.235 0.000 1.356 186 M HN 0.373 nan 8.290 nan 0.000 0.406 187 A N -1.200 121.654 122.820 0.057 0.000 1.877 187 A HA -0.166 4.153 4.320 -0.002 0.000 0.216 187 A C 2.257 179.851 177.584 0.017 0.000 1.186 187 A CA 2.392 54.441 52.037 0.020 0.000 0.620 187 A CB -1.466 17.526 19.000 -0.013 0.000 0.822 187 A HN 0.565 nan 8.150 nan 0.000 0.443 188 T N -0.449 114.112 114.554 0.011 0.000 2.746 188 T HA -0.108 4.241 4.350 -0.002 0.000 0.267 188 T C 2.015 176.716 174.700 0.001 0.000 1.039 188 T CA 1.949 64.047 62.100 -0.003 0.000 1.142 188 T CB -0.448 68.409 68.868 -0.018 0.000 0.866 188 T HN 0.563 nan 8.240 nan 0.000 0.444 189 T N 2.069 116.632 114.554 0.016 0.000 2.777 189 T HA 0.000 4.349 4.350 -0.002 0.000 0.266 189 T C 1.861 176.588 174.700 0.044 0.000 1.040 189 T CA 0.694 62.807 62.100 0.022 0.000 1.141 189 T CB -0.389 68.504 68.868 0.041 0.000 0.868 189 T HN 0.101 nan 8.240 nan 0.000 0.444 190 L N 1.406 122.663 121.223 0.057 0.000 2.046 190 L HA 0.021 4.360 4.340 -0.002 0.000 0.208 190 L C 2.520 179.420 176.870 0.051 0.000 1.077 190 L CA 1.715 56.595 54.840 0.066 0.000 0.747 190 L CB -0.500 41.599 42.059 0.067 0.000 0.896 190 L HN 0.087 nan 8.230 nan 0.000 0.432 191 R N -0.406 120.114 120.500 0.032 0.000 2.083 191 R HA -0.214 4.125 4.340 -0.002 0.000 0.237 191 R C 2.270 178.580 176.300 0.017 0.000 1.137 191 R CA 1.920 58.033 56.100 0.021 0.000 0.951 191 R CB -0.142 30.162 30.300 0.006 0.000 0.851 191 R HN 0.343 nan 8.270 nan 0.000 0.434 192 K N 0.280 120.686 120.400 0.011 0.000 2.057 192 K HA -0.116 4.202 4.320 -0.002 0.000 0.207 192 K C 2.170 178.786 176.600 0.026 0.000 1.049 192 K CA 1.482 57.772 56.287 0.005 0.000 0.931 192 K CB -0.165 32.325 32.500 -0.016 0.000 0.714 192 K HN 0.200 nan 8.250 nan 0.000 0.440 193 L N 0.782 122.036 121.223 0.051 0.000 2.017 193 L HA -0.188 4.151 4.340 -0.002 0.000 0.208 193 L C 2.207 179.116 176.870 0.065 0.000 1.073 193 L CA 1.232 56.121 54.840 0.083 0.000 0.745 193 L CB -0.290 41.841 42.059 0.120 0.000 0.894 193 L HN 0.216 nan 8.230 nan 0.000 0.432 194 L N -1.208 120.048 121.223 0.054 0.000 2.341 194 L HA -0.057 4.282 4.340 -0.002 0.000 0.214 194 L C 2.052 178.933 176.870 0.017 0.000 1.115 194 L CA 1.431 56.296 54.840 0.041 0.000 0.820 194 L CB -0.431 41.658 42.059 0.051 0.000 0.944 194 L HN 0.440 nan 8.230 nan 0.000 0.452 195 T N -4.734 109.828 114.554 0.013 0.000 3.041 195 T HA 0.219 4.568 4.350 -0.002 0.000 0.276 195 T C 0.831 175.530 174.700 -0.002 0.000 0.948 195 T CA 0.215 62.314 62.100 -0.002 0.000 0.885 195 T CB 0.306 69.170 68.868 -0.008 0.000 1.175 195 T HN 0.115 nan 8.240 nan 0.000 0.529 196 G N 0.707 109.510 108.800 0.005 0.000 2.588 196 G HA2 0.437 4.396 3.960 -0.002 0.000 0.281 196 G HA3 0.437 4.396 3.960 -0.002 0.000 0.281 196 G C 0.256 175.160 174.900 0.006 0.000 1.236 196 G CA -0.587 44.514 45.100 0.002 0.000 0.969 196 G HN 0.391 nan 8.290 nan 0.000 0.504 197 E N -0.380 119.822 120.200 0.004 0.000 2.502 197 E HA 0.065 4.414 4.350 -0.002 0.000 0.194 197 E C 2.281 178.894 176.600 0.020 0.000 1.062 197 E CA -0.328 56.077 56.400 0.008 0.000 0.867 197 E CB 0.106 29.808 29.700 0.003 0.000 0.888 197 E HN 0.364 nan 8.360 nan 0.000 0.510 198 L N 0.503 121.742 121.223 0.027 0.000 1.971 198 L HA -0.176 4.163 4.340 -0.002 0.000 0.215 198 L C 0.924 177.839 176.870 0.074 0.000 1.072 198 L CA 1.333 56.204 54.840 0.051 0.000 0.758 198 L CB 0.026 42.122 42.059 0.062 0.000 0.889 198 L HN 0.106 nan 8.230 nan 0.000 0.433 199 L N -1.861 119.402 121.223 0.067 0.000 2.334 199 L HA 0.316 4.654 4.340 -0.002 0.000 0.270 199 L C 0.455 177.344 176.870 0.032 0.000 1.018 199 L CA -0.890 53.986 54.840 0.061 0.000 0.811 199 L CB 1.493 43.590 42.059 0.063 0.000 1.271 199 L HN 0.091 nan 8.230 nan 0.000 0.443 200 T N -1.555 113.012 114.554 0.022 0.000 2.802 200 T HA 0.087 4.436 4.350 -0.002 0.000 0.305 200 T C 0.935 175.632 174.700 -0.005 0.000 1.053 200 T CA -0.483 61.621 62.100 0.007 0.000 1.058 200 T CB 0.856 69.725 68.868 0.003 0.000 0.988 200 T HN 0.513 nan 8.240 nan 0.000 0.539 201 L N 1.862 123.077 121.223 -0.013 0.000 2.042 201 L HA 0.063 4.401 4.340 -0.002 0.000 0.210 201 L C 2.788 179.636 176.870 -0.038 0.000 1.076 201 L CA 2.391 57.217 54.840 -0.024 0.000 0.749 201 L CB -1.442 40.601 42.059 -0.026 0.000 0.893 201 L HN 0.936 nan 8.230 nan 0.000 0.432 202 A N -1.362 121.435 122.820 -0.039 0.000 1.908 202 A HA -0.224 4.095 4.320 -0.002 0.000 0.218 202 A C 2.383 179.918 177.584 -0.081 0.000 1.181 202 A CA 2.223 54.226 52.037 -0.057 0.000 0.627 202 A CB -0.974 17.998 19.000 -0.046 0.000 0.818 202 A HN 0.566 nan 8.150 nan 0.000 0.445 203 S N -0.951 114.715 115.700 -0.058 0.000 2.387 203 S HA -0.073 4.396 4.470 -0.002 0.000 0.226 203 S C 2.030 176.587 174.600 -0.072 0.000 1.026 203 S CA 1.002 59.162 58.200 -0.067 0.000 0.972 203 S CB -0.245 62.946 63.200 -0.015 0.000 0.814 203 S HN 0.592 nan 8.310 nan 0.000 0.477 204 R N 0.968 121.444 120.500 -0.041 0.000 2.083 204 R HA -0.128 4.211 4.340 -0.002 0.000 0.237 204 R C 2.595 178.859 176.300 -0.061 0.000 1.137 204 R CA 1.544 57.627 56.100 -0.027 0.000 0.951 204 R CB -0.337 29.954 30.300 -0.014 0.000 0.851 204 R HN 0.236 nan 8.270 nan 0.000 0.434 205 Q N 0.658 120.408 119.800 -0.083 0.000 2.096 205 Q HA -0.238 4.101 4.340 -0.002 0.000 0.204 205 Q C 1.968 177.856 176.000 -0.188 0.000 0.982 205 Q CA 1.849 57.591 55.803 -0.102 0.000 0.850 205 Q CB -0.153 28.530 28.738 -0.092 0.000 0.901 205 Q HN 0.152 nan 8.270 nan 0.000 0.422 206 Q N -0.423 119.204 119.800 -0.289 0.000 2.084 206 Q HA -0.141 4.197 4.340 -0.002 0.000 0.202 206 Q C 1.833 177.402 176.000 -0.719 0.000 0.978 206 Q CA 1.605 57.050 55.803 -0.596 0.000 0.844 206 Q CB -0.621 27.713 28.738 -0.674 0.000 0.898 206 Q HN 0.468 nan 8.270 nan 0.000 0.426 207 L N -0.215 120.807 121.223 -0.335 0.000 2.017 207 L HA -0.092 4.246 4.340 -0.002 0.000 0.208 207 L C 2.133 179.025 176.870 0.037 0.000 1.073 207 L CA 1.701 56.523 54.840 -0.029 0.000 0.745 207 L CB -0.543 41.566 42.059 0.082 0.000 0.894 207 L HN 0.389 nan 8.230 nan 0.000 0.432 208 I N -0.381 120.192 120.570 0.004 0.000 2.226 208 I HA -0.300 3.869 4.170 -0.002 0.000 0.245 208 I C 1.994 178.159 176.117 0.080 0.000 1.100 208 I CA 1.374 62.728 61.300 0.089 0.000 1.374 208 I CB -0.519 37.544 38.000 0.105 0.000 1.057 208 I HN 0.304 nan 8.210 nan 0.000 0.413 209 D N -0.032 120.343 120.400 -0.041 0.000 2.149 209 D HA -0.203 4.435 4.640 -0.002 0.000 0.198 209 D C 1.962 178.285 176.300 0.039 0.000 0.990 209 D CA 1.121 55.091 54.000 -0.048 0.000 0.839 209 D CB -0.258 40.441 40.800 -0.167 0.000 0.948 209 D HN 0.388 nan 8.370 nan 0.000 0.460 210 W N 0.834 122.145 121.300 0.020 0.000 2.381 210 W HA 0.032 4.691 4.660 -0.002 0.000 0.301 210 W C 2.380 178.895 176.519 -0.007 0.000 1.205 210 W CA 0.400 57.745 57.345 0.001 0.000 1.285 210 W CB -0.921 28.534 29.460 -0.008 0.000 1.133 210 W HN 0.065 nan 8.180 nan 0.000 0.521 211 M N -0.290 119.446 119.600 0.227 0.000 2.229 211 M HA -0.176 4.302 4.480 -0.002 0.000 0.264 211 M C 1.927 178.249 176.300 0.035 0.000 1.063 211 M CA 1.702 57.072 55.300 0.117 0.000 1.114 211 M CB -0.668 32.000 32.600 0.112 0.000 1.387 211 M HN -0.027 nan 8.290 nan 0.000 0.420 212 E N 0.798 121.008 120.200 0.018 0.000 2.150 212 E HA -0.126 4.223 4.350 -0.002 0.000 0.193 212 E C 1.577 178.150 176.600 -0.045 0.000 0.985 212 E CA 1.138 57.480 56.400 -0.096 0.000 0.814 212 E CB 0.088 29.735 29.700 -0.089 0.000 0.752 212 E HN 0.471 nan 8.360 nan 0.000 0.466 213 A N 1.001 123.841 122.820 0.033 0.000 2.259 213 A HA -0.006 4.312 4.320 -0.002 0.000 0.208 213 A C 0.350 177.955 177.584 0.036 0.000 1.201 213 A CA 0.085 52.149 52.037 0.045 0.000 0.824 213 A CB -0.218 18.839 19.000 0.094 0.000 0.838 213 A HN 0.249 nan 8.150 nan 0.000 0.485 214 D N 0.924 121.337 120.400 0.022 0.000 2.520 214 D HA -0.049 4.590 4.640 -0.002 0.000 0.243 214 D C 1.067 177.370 176.300 0.005 0.000 1.160 214 D CA 0.650 54.658 54.000 0.013 0.000 0.877 214 D CB 0.585 41.385 40.800 0.000 0.000 1.150 214 D HN 0.505 nan 8.370 nan 0.000 0.494 215 K N 2.359 122.767 120.400 0.015 0.000 2.355 215 K HA 0.038 4.356 4.320 -0.002 0.000 0.198 215 K C 0.857 177.468 176.600 0.019 0.000 1.039 215 K CA 0.206 56.502 56.287 0.016 0.000 1.075 215 K CB 0.347 32.861 32.500 0.024 0.000 0.870 215 K HN 0.263 nan 8.250 nan 0.000 0.540 216 V N -2.958 116.969 119.914 0.022 0.000 3.427 216 V HA 0.494 4.613 4.120 -0.002 0.000 0.305 216 V C 1.103 177.196 176.094 -0.001 0.000 1.412 216 V CA 0.152 62.465 62.300 0.022 0.000 1.086 216 V CB 0.458 32.308 31.823 0.045 0.000 0.964 216 V HN 0.220 nan 8.190 nan 0.000 0.439 217 A N 0.711 123.526 122.820 -0.008 0.000 2.460 217 A HA 0.609 4.928 4.320 -0.002 0.000 0.258 217 A C 1.935 179.504 177.584 -0.024 0.000 1.300 217 A CA 0.567 52.593 52.037 -0.019 0.000 0.913 217 A CB -0.550 18.437 19.000 -0.022 0.000 1.031 217 A HN 0.611 nan 8.150 nan 0.000 0.512 218 G N 1.936 110.723 108.800 -0.021 0.000 2.553 218 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.218 218 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.218 218 G C -0.277 174.605 174.900 -0.030 0.000 1.195 218 G CA 1.453 46.538 45.100 -0.025 0.000 0.779 218 G HN 0.508 nan 8.290 nan 0.000 0.577 219 P HA 0.111 nan 4.420 nan 0.000 0.234 219 P C 1.139 178.419 177.300 -0.033 0.000 1.167 219 P CA 0.419 63.501 63.100 -0.030 0.000 0.763 219 P CB 0.041 31.726 31.700 -0.025 0.000 0.835 220 L N -1.428 119.775 121.223 -0.032 0.000 2.564 220 L HA 0.138 4.477 4.340 -0.002 0.000 0.158 220 L C 2.413 179.261 176.870 -0.036 0.000 1.506 220 L CA -0.390 54.430 54.840 -0.033 0.000 3.117 220 L CB -1.237 40.804 42.059 -0.031 0.000 2.996 220 L HN -0.267 nan 8.230 nan 0.000 0.992 221 L N -0.356 120.849 121.223 -0.030 0.000 2.079 221 L HA -0.172 4.166 4.340 -0.002 0.000 0.210 221 L C 2.815 179.654 176.870 -0.051 0.000 1.081 221 L CA 1.252 56.076 54.840 -0.028 0.000 0.752 221 L CB -0.532 41.525 42.059 -0.003 0.000 0.896 221 L HN 0.387 nan 8.230 nan 0.000 0.433 222 R N 0.067 120.536 120.500 -0.051 0.000 2.139 222 R HA -0.176 4.163 4.340 -0.002 0.000 0.243 222 R C 2.572 178.828 176.300 -0.074 0.000 1.145 222 R CA 1.704 57.766 56.100 -0.063 0.000 0.976 222 R CB -0.419 29.849 30.300 -0.054 0.000 0.866 222 R HN 0.491 nan 8.270 nan 0.000 0.449 223 S N -0.330 115.330 115.700 -0.066 0.000 2.447 223 S HA -0.020 4.449 4.470 -0.002 0.000 0.233 223 S C 1.784 176.328 174.600 -0.093 0.000 1.006 223 S CA 0.898 59.056 58.200 -0.070 0.000 0.957 223 S CB 0.263 63.429 63.200 -0.056 0.000 0.773 223 S HN 0.344 nan 8.310 nan 0.000 0.507 224 A N 0.075 122.829 122.820 -0.109 0.000 2.348 224 A HA 0.551 4.870 4.320 -0.002 0.000 0.224 224 A C 0.500 177.944 177.584 -0.232 0.000 1.227 224 A CA -0.442 51.507 52.037 -0.147 0.000 0.885 224 A CB -0.171 18.756 19.000 -0.122 0.000 0.933 224 A HN 0.473 nan 8.150 nan 0.000 0.506 225 L N 2.125 123.215 121.223 -0.223 0.000 2.410 225 L HA 0.362 4.700 4.340 -0.002 0.000 0.273 225 L C -2.294 174.355 176.870 -0.367 0.000 1.144 225 L CA -1.519 53.129 54.840 -0.320 0.000 0.863 225 L CB 0.413 42.372 42.059 -0.166 0.000 1.140 225 L HN 0.045 nan 8.230 nan 0.000 0.463 226 P HA 0.290 nan 4.420 nan 0.000 0.276 226 P C -1.124 176.050 177.300 -0.210 0.000 1.244 226 P CA -0.599 62.205 63.100 -0.493 0.000 0.801 226 P CB 0.648 31.907 31.700 -0.736 0.000 1.006 227 A N 1.158 123.934 122.820 -0.073 0.000 2.531 227 A HA 0.409 4.728 4.320 -0.002 0.000 0.236 227 A C 1.487 179.165 177.584 0.156 0.000 1.062 227 A CA 0.801 52.855 52.037 0.028 0.000 0.760 227 A CB -1.403 17.604 19.000 0.012 0.000 0.995 227 A HN 0.910 nan 8.150 nan 0.000 0.501 228 G N 0.144 109.031 108.800 0.144 0.000 2.205 228 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.261 228 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.261 228 G C 0.020 175.049 174.900 0.216 0.000 0.980 228 G CA 0.486 45.679 45.100 0.155 0.000 0.632 228 G HN 0.760 nan 8.290 nan 0.000 0.533 229 W N 0.040 121.310 121.300 -0.050 0.000 2.215 229 W HA 0.715 5.374 4.660 -0.002 0.000 0.342 229 W C 0.481 177.012 176.519 0.020 0.000 1.237 229 W CA -1.083 56.233 57.345 -0.049 0.000 1.283 229 W CB 0.243 29.624 29.460 -0.131 0.000 1.131 229 W HN 0.103 nan 8.180 nan 0.000 0.606 230 F N 3.689 123.689 119.950 0.085 0.000 2.422 230 F HA 0.657 5.182 4.527 -0.002 0.000 0.333 230 F C -0.754 175.099 175.800 0.087 0.000 1.095 230 F CA -1.137 56.891 58.000 0.047 0.000 1.038 230 F CB 0.560 39.548 39.000 -0.020 0.000 1.156 230 F HN 0.143 nan 8.300 nan 0.000 0.483 231 I N 4.932 125.014 120.570 -0.813 0.000 2.644 231 I HA 0.660 4.829 4.170 -0.002 0.000 0.291 231 I C -1.781 173.896 176.117 -0.734 0.000 1.180 231 I CA -0.541 60.447 61.300 -0.520 0.000 1.040 231 I CB 1.641 39.539 38.000 -0.171 0.000 1.255 231 I HN 0.789 nan 8.210 nan 0.000 0.422 232 A N 5.788 128.396 122.820 -0.353 0.000 2.332 232 A HA 0.773 5.091 4.320 -0.002 0.000 0.300 232 A C -1.486 176.092 177.584 -0.010 0.000 1.153 232 A CA -0.411 51.545 52.037 -0.134 0.000 0.764 232 A CB 0.777 19.832 19.000 0.091 0.000 1.174 232 A HN 0.722 nan 8.150 nan 0.000 0.467 233 D N 0.936 121.325 120.400 -0.019 0.000 2.652 233 D HA 0.773 5.412 4.640 -0.002 0.000 0.285 233 D C -0.894 175.409 176.300 0.006 0.000 1.173 233 D CA -0.708 53.292 54.000 -0.001 0.000 0.981 233 D CB 1.147 41.936 40.800 -0.019 0.000 1.440 233 D HN 0.284 nan 8.370 nan 0.000 0.485 234 K N -0.218 120.182 120.400 -0.001 0.000 2.589 234 K HA 0.499 4.817 4.320 -0.002 0.000 0.253 234 K C -1.270 175.325 176.600 -0.009 0.000 0.974 234 K CA -0.305 55.981 56.287 -0.001 0.000 0.835 234 K CB 1.428 33.931 32.500 0.005 0.000 1.272 234 K HN 0.625 nan 8.250 nan 0.000 0.444 235 S N 1.349 117.044 115.700 -0.007 0.000 2.738 235 S HA 0.956 5.425 4.470 -0.002 0.000 0.284 235 S C 0.152 174.764 174.600 0.021 0.000 1.146 235 S CA -0.353 57.843 58.200 -0.006 0.000 0.997 235 S CB 1.663 64.855 63.200 -0.014 0.000 1.081 235 S HN 0.859 nan 8.310 nan 0.000 0.553 236 G N -1.199 107.623 108.800 0.036 0.000 2.667 236 G HA2 0.713 4.672 3.960 -0.002 0.000 0.294 236 G HA3 0.713 4.672 3.960 -0.002 0.000 0.294 236 G C -1.489 173.449 174.900 0.062 0.000 1.467 236 G CA -0.322 44.818 45.100 0.068 0.000 0.852 236 G HN 1.265 nan 8.290 nan 0.000 0.521 237 A N -0.621 122.229 122.820 0.050 0.000 2.572 237 A HA 1.041 5.359 4.320 -0.002 0.000 0.295 237 A C 0.103 177.717 177.584 0.051 0.000 1.072 237 A CA 0.129 52.191 52.037 0.041 0.000 0.691 237 A CB 1.865 20.861 19.000 -0.006 0.000 1.291 237 A HN 2.238 nan 8.150 nan 0.000 0.404 238 G N -0.397 108.437 108.800 0.057 0.000 2.782 238 G HA2 0.592 4.551 3.960 -0.002 0.000 0.304 238 G HA3 0.592 4.551 3.960 -0.002 0.000 0.304 238 G C -0.972 173.956 174.900 0.046 0.000 1.315 238 G CA -0.598 44.536 45.100 0.057 0.000 0.791 238 G HN 0.760 nan 8.290 nan 0.000 0.519 239 E N -0.119 120.107 120.200 0.044 0.000 2.369 239 E HA 0.406 4.754 4.350 -0.002 0.000 0.255 239 E C -0.116 176.509 176.600 0.042 0.000 1.172 239 E CA -0.289 56.133 56.400 0.037 0.000 0.932 239 E CB 0.472 30.190 29.700 0.031 0.000 1.040 239 E HN 0.473 nan 8.360 nan 0.000 0.454 240 R N 0.078 120.600 120.500 0.036 0.000 3.423 240 R HA -0.224 4.114 4.340 -0.002 0.000 0.271 240 R C 0.653 176.983 176.300 0.051 0.000 1.093 240 R CA 0.247 56.370 56.100 0.039 0.000 0.730 240 R CB -2.497 27.824 30.300 0.035 0.000 1.190 240 R HN 1.045 nan 8.270 nan 0.000 0.437 241 G N -0.661 108.168 108.800 0.048 0.000 2.166 241 G HA2 -0.387 3.572 3.960 -0.002 0.000 0.260 241 G HA3 -0.387 3.572 3.960 -0.002 0.000 0.260 241 G C 0.169 175.115 174.900 0.077 0.000 0.986 241 G CA 0.459 45.592 45.100 0.055 0.000 0.683 241 G HN 0.455 nan 8.290 nan 0.000 0.527 242 S N -0.379 115.373 115.700 0.086 0.000 2.537 242 S HA 0.562 5.030 4.470 -0.002 0.000 0.286 242 S C 0.442 175.107 174.600 0.108 0.000 1.299 242 S CA 0.420 58.691 58.200 0.119 0.000 1.067 242 S CB 1.559 64.829 63.200 0.118 0.000 0.864 242 S HN 0.798 nan 8.310 nan 0.000 0.494 243 R N 0.721 121.301 120.500 0.134 0.000 2.629 243 R HA 0.648 4.987 4.340 -0.002 0.000 0.266 243 R C -0.618 175.758 176.300 0.127 0.000 1.051 243 R CA -0.055 56.105 56.100 0.100 0.000 0.895 243 R CB 1.537 31.870 30.300 0.055 0.000 1.246 243 R HN 0.843 nan 8.270 nan 0.000 0.459 244 G N 2.056 110.904 108.800 0.081 0.000 2.576 244 G HA2 0.609 4.567 3.960 -0.002 0.000 0.290 244 G HA3 0.609 4.567 3.960 -0.002 0.000 0.290 244 G C -1.889 172.939 174.900 -0.120 0.000 1.442 244 G CA -0.440 44.641 45.100 -0.031 0.000 0.792 244 G HN 0.671 nan 8.290 nan 0.000 0.491 245 I N 0.054 120.448 120.570 -0.294 0.000 2.787 245 I HA 0.644 4.813 4.170 -0.002 0.000 0.294 245 I C -1.297 174.663 176.117 -0.263 0.000 1.365 245 I CA -1.327 59.858 61.300 -0.192 0.000 1.029 245 I CB 2.149 40.086 38.000 -0.104 0.000 1.313 245 I HN 0.730 nan 8.210 nan 0.000 0.431 246 I N 4.458 124.943 120.570 -0.142 0.000 2.509 246 I HA 1.001 5.169 4.170 -0.002 0.000 0.293 246 I C -0.889 175.212 176.117 -0.027 0.000 1.020 246 I CA -0.411 60.832 61.300 -0.096 0.000 1.088 246 I CB 1.840 39.819 38.000 -0.035 0.000 1.267 246 I HN 0.675 nan 8.210 nan 0.000 0.430 247 A N 4.093 126.914 122.820 0.002 0.000 2.604 247 A HA 0.893 5.212 4.320 -0.002 0.000 0.295 247 A C -1.352 176.290 177.584 0.098 0.000 1.067 247 A CA -0.497 51.568 52.037 0.047 0.000 0.683 247 A CB 1.654 20.679 19.000 0.043 0.000 1.281 247 A HN 1.291 nan 8.150 nan 0.000 0.407 248 A N 1.391 124.301 122.820 0.150 0.000 2.304 248 A HA 0.777 5.095 4.320 -0.002 0.000 0.314 248 A C -0.434 177.345 177.584 0.325 0.000 1.187 248 A CA -0.303 51.869 52.037 0.226 0.000 0.810 248 A CB 0.183 19.329 19.000 0.243 0.000 1.183 248 A HN 2.100 nan 8.150 nan 0.000 0.487 249 L N 0.387 121.820 121.223 0.349 0.000 2.403 249 L HA 1.096 5.435 4.340 -0.002 0.000 0.253 249 L C -0.201 176.878 176.870 0.347 0.000 1.045 249 L CA -0.673 54.402 54.840 0.392 0.000 0.845 249 L CB 2.094 44.341 42.059 0.314 0.000 1.447 249 L HN 1.217 nan 8.230 nan 0.000 0.411 250 G N -0.024 108.865 108.800 0.149 0.000 2.338 250 G HA2 0.516 4.475 3.960 -0.002 0.000 0.295 250 G HA3 0.516 4.475 3.960 -0.002 0.000 0.295 250 G C -3.460 170.863 174.900 -0.961 0.000 1.461 250 G CA -0.653 44.234 45.100 -0.356 0.000 0.817 250 G HN 0.515 nan 8.290 nan 0.000 0.556 251 P HA 0.299 nan 4.420 nan 0.000 0.279 251 P C -0.633 176.227 177.300 -0.733 0.000 1.282 251 P CA -0.047 61.927 63.100 -1.877 0.000 0.788 251 P CB 0.414 31.188 31.700 -1.544 0.000 1.139 252 D N -0.951 119.157 120.400 -0.487 0.000 2.704 252 D HA -0.189 4.449 4.640 -0.002 0.000 0.232 252 D C 0.932 177.145 176.300 -0.144 0.000 1.183 252 D CA 1.579 55.449 54.000 -0.217 0.000 0.647 252 D CB -2.115 38.582 40.800 -0.172 0.000 1.013 252 D HN 0.881 nan 8.370 nan 0.000 0.415 253 G N -0.033 108.724 108.800 -0.072 0.000 2.321 253 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.287 253 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.287 253 G C 0.185 175.046 174.900 -0.065 0.000 1.018 253 G CA 1.168 46.297 45.100 0.050 0.000 0.855 253 G HN 0.565 nan 8.290 nan 0.000 0.507 254 K N -0.014 120.280 120.400 -0.176 0.000 2.498 254 K HA 0.499 4.818 4.320 -0.002 0.000 0.254 254 K C -2.734 173.669 176.600 -0.329 0.000 0.933 254 K CA -2.164 53.898 56.287 -0.374 0.000 0.806 254 K CB 3.104 35.453 32.500 -0.252 0.000 1.301 254 K HN -0.045 nan 8.250 nan 0.000 0.432 255 P HA 0.116 nan 4.420 nan 0.000 0.282 255 P C -0.286 177.001 177.300 -0.022 0.000 1.249 255 P CA -0.255 62.789 63.100 -0.093 0.000 0.806 255 P CB 1.428 33.089 31.700 -0.065 0.000 0.984 256 S N 1.374 117.147 115.700 0.122 0.000 2.684 256 S HA 0.268 4.737 4.470 -0.002 0.000 0.268 256 S C 0.411 175.100 174.600 0.148 0.000 1.075 256 S CA -0.438 57.837 58.200 0.124 0.000 1.184 256 S CB 0.301 63.582 63.200 0.134 0.000 1.129 256 S HN 0.390 nan 8.310 nan 0.000 0.630 257 R N 0.006 120.646 120.500 0.233 0.000 2.740 257 R HA 0.641 4.980 4.340 -0.002 0.000 0.273 257 R C -1.716 174.681 176.300 0.162 0.000 0.998 257 R CA -0.674 55.517 56.100 0.153 0.000 0.900 257 R CB 1.691 32.051 30.300 0.100 0.000 1.223 257 R HN 0.179 nan 8.270 nan 0.000 0.466 258 I N 1.592 122.208 120.570 0.077 0.000 2.404 258 I HA 0.390 4.559 4.170 -0.002 0.000 0.293 258 I C -0.659 175.462 176.117 0.007 0.000 0.992 258 I CA -0.956 60.379 61.300 0.058 0.000 1.149 258 I CB 2.140 40.157 38.000 0.029 0.000 1.315 258 I HN 0.157 nan 8.210 nan 0.000 0.446 259 V N 7.018 126.937 119.914 0.008 0.000 2.588 259 V HA 0.491 4.610 4.120 -0.002 0.000 0.304 259 V C -0.480 175.543 176.094 -0.119 0.000 1.042 259 V CA -0.652 61.604 62.300 -0.072 0.000 0.877 259 V CB 2.290 34.133 31.823 0.033 0.000 0.996 259 V HN 0.366 nan 8.190 nan 0.000 0.425 260 V N 6.289 126.068 119.914 -0.225 0.000 2.531 260 V HA 0.598 4.716 4.120 -0.002 0.000 0.301 260 V C -0.600 175.311 176.094 -0.306 0.000 1.034 260 V CA -0.367 61.775 62.300 -0.263 0.000 0.865 260 V CB 1.906 33.619 31.823 -0.184 0.000 0.995 260 V HN 0.717 nan 8.190 nan 0.000 0.424 261 I N 5.200 125.531 120.570 -0.398 0.000 2.512 261 I HA 0.544 4.712 4.170 -0.002 0.000 0.287 261 I C -1.374 174.431 176.117 -0.520 0.000 1.069 261 I CA -0.456 60.680 61.300 -0.274 0.000 1.056 261 I CB 1.996 39.959 38.000 -0.061 0.000 1.229 261 I HN 0.492 nan 8.210 nan 0.000 0.429 262 Y N 2.982 123.097 120.300 -0.308 0.000 2.536 262 Y HA 0.685 5.233 4.550 -0.002 0.000 0.347 262 Y C 0.198 175.824 175.900 -0.457 0.000 1.000 262 Y CA -0.751 57.097 58.100 -0.421 0.000 1.051 262 Y CB 2.641 40.688 38.460 -0.687 0.000 1.259 262 Y HN 0.414 nan 8.280 nan 0.000 0.468 263 T N 0.751 115.360 114.554 0.091 0.000 2.923 263 T HA 0.611 4.959 4.350 -0.002 0.000 0.311 263 T C -1.505 173.395 174.700 0.333 0.000 1.183 263 T CA -0.362 61.877 62.100 0.232 0.000 1.020 263 T CB 1.727 70.678 68.868 0.138 0.000 1.165 263 T HN 0.701 nan 8.240 nan 0.000 0.482 264 T N 0.997 115.766 114.554 0.358 0.000 2.942 264 T HA 0.592 4.940 4.350 -0.002 0.000 0.327 264 T C 0.664 175.456 174.700 0.153 0.000 1.360 264 T CA 0.957 63.196 62.100 0.230 0.000 1.055 264 T CB 0.800 69.803 68.868 0.225 0.000 1.261 264 T HN 1.779 nan 8.240 nan 0.000 0.485 265 G N 1.922 110.781 108.800 0.098 0.000 2.213 265 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.226 265 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.226 265 G C 0.417 175.354 174.900 0.062 0.000 0.992 265 G CA 0.483 45.624 45.100 0.068 0.000 0.632 265 G HN 1.207 nan 8.290 nan 0.000 0.511 266 S N -0.188 115.554 115.700 0.070 0.000 2.576 266 S HA 0.465 4.933 4.470 -0.002 0.000 0.276 266 S C 1.260 175.885 174.600 0.040 0.000 1.339 266 S CA 0.661 58.893 58.200 0.054 0.000 1.039 266 S CB 1.098 64.330 63.200 0.054 0.000 0.902 266 S HN 0.413 nan 8.310 nan 0.000 0.516 267 Q N 1.701 121.520 119.800 0.031 0.000 2.319 267 Q HA 0.302 4.641 4.340 -0.002 0.000 0.202 267 Q C 0.610 176.622 176.000 0.020 0.000 0.896 267 Q CA -0.159 55.658 55.803 0.024 0.000 0.942 267 Q CB 0.411 29.161 28.738 0.020 0.000 1.083 267 Q HN 0.778 nan 8.270 nan 0.000 0.510 268 A N 1.421 124.254 122.820 0.021 0.000 2.448 268 A HA 0.220 4.539 4.320 -0.002 0.000 0.239 268 A C 0.665 178.257 177.584 0.013 0.000 1.080 268 A CA -0.122 51.924 52.037 0.015 0.000 0.779 268 A CB 0.130 19.139 19.000 0.015 0.000 1.026 268 A HN 0.304 nan 8.150 nan 0.000 0.499 269 T N -0.236 114.323 114.554 0.008 0.000 2.860 269 T HA 0.253 4.602 4.350 -0.002 0.000 0.299 269 T C 1.122 175.823 174.700 0.003 0.000 1.045 269 T CA 0.433 62.535 62.100 0.005 0.000 1.071 269 T CB 0.341 69.210 68.868 0.001 0.000 0.985 269 T HN 0.617 nan 8.240 nan 0.000 0.537 270 M N 1.104 120.704 119.600 -0.000 0.000 2.089 270 M HA -0.143 4.336 4.480 -0.002 0.000 0.257 270 M C 1.574 177.870 176.300 -0.007 0.000 1.071 270 M CA 1.983 57.281 55.300 -0.005 0.000 1.096 270 M CB -1.056 31.536 32.600 -0.012 0.000 1.330 270 M HN 0.752 nan 8.290 nan 0.000 0.403 271 D N -0.077 120.318 120.400 -0.008 0.000 2.123 271 D HA -0.174 4.465 4.640 -0.002 0.000 0.196 271 D C 1.933 178.227 176.300 -0.011 0.000 0.992 271 D CA 1.710 55.704 54.000 -0.011 0.000 0.833 271 D CB -0.336 40.458 40.800 -0.010 0.000 0.954 271 D HN 0.602 nan 8.370 nan 0.000 0.455 272 E N 0.378 120.574 120.200 -0.007 0.000 2.077 272 E HA -0.129 4.220 4.350 -0.002 0.000 0.193 272 E C 2.263 178.859 176.600 -0.007 0.000 0.989 272 E CA 0.644 57.040 56.400 -0.007 0.000 0.800 272 E CB -0.007 29.692 29.700 -0.002 0.000 0.746 272 E HN 0.208 nan 8.360 nan 0.000 0.452 273 R N 0.616 121.114 120.500 -0.002 0.000 2.075 273 R HA -0.056 4.282 4.340 -0.002 0.000 0.232 273 R C 2.115 178.410 176.300 -0.009 0.000 1.126 273 R CA 1.123 57.224 56.100 0.001 0.000 0.963 273 R CB -0.092 30.215 30.300 0.012 0.000 0.858 273 R HN 0.118 nan 8.270 nan 0.000 0.435 274 N N 0.447 119.139 118.700 -0.012 0.000 2.084 274 N HA -0.133 4.605 4.740 -0.002 0.000 0.190 274 N C 1.675 177.171 175.510 -0.024 0.000 1.030 274 N CA 1.105 54.144 53.050 -0.019 0.000 0.849 274 N CB -0.179 38.295 38.487 -0.020 0.000 1.012 274 N HN 0.079 nan 8.380 nan 0.000 0.423 275 R N 1.190 121.676 120.500 -0.023 0.000 2.091 275 R HA -0.029 4.310 4.340 -0.002 0.000 0.238 275 R C 2.010 178.290 176.300 -0.034 0.000 1.136 275 R CA 0.958 57.041 56.100 -0.028 0.000 0.959 275 R CB -0.831 29.454 30.300 -0.026 0.000 0.856 275 R HN 0.441 nan 8.270 nan 0.000 0.437 276 Q N 0.410 120.191 119.800 -0.032 0.000 2.084 276 Q HA -0.016 4.322 4.340 -0.002 0.000 0.202 276 Q C 2.373 178.344 176.000 -0.048 0.000 0.978 276 Q CA 1.100 56.878 55.803 -0.042 0.000 0.844 276 Q CB -0.241 28.475 28.738 -0.037 0.000 0.898 276 Q HN 0.392 nan 8.270 nan 0.000 0.426 277 I N 0.616 121.164 120.570 -0.037 0.000 2.315 277 I HA -0.235 3.933 4.170 -0.002 0.000 0.248 277 I C 2.312 178.409 176.117 -0.033 0.000 1.117 277 I CA 0.995 62.275 61.300 -0.034 0.000 1.404 277 I CB -0.365 37.618 38.000 -0.028 0.000 1.071 277 I HN 0.052 nan 8.210 nan 0.000 0.419 278 A N 0.230 123.028 122.820 -0.036 0.000 1.930 278 A HA -0.167 4.152 4.320 -0.002 0.000 0.217 278 A C 2.219 179.774 177.584 -0.047 0.000 1.175 278 A CA 1.357 53.369 52.037 -0.041 0.000 0.627 278 A CB -0.337 18.637 19.000 -0.043 0.000 0.815 278 A HN 0.321 nan 8.150 nan 0.000 0.443 279 E N -0.066 120.103 120.200 -0.051 0.000 2.152 279 E HA -0.081 4.267 4.350 -0.002 0.000 0.192 279 E C 1.937 178.499 176.600 -0.063 0.000 0.983 279 E CA 0.717 57.083 56.400 -0.057 0.000 0.818 279 E CB -0.319 29.346 29.700 -0.057 0.000 0.758 279 E HN 0.735 nan 8.360 nan 0.000 0.467 280 I N 0.732 121.258 120.570 -0.073 0.000 2.226 280 I HA -0.188 3.981 4.170 -0.002 0.000 0.245 280 I C 2.469 178.567 176.117 -0.031 0.000 1.100 280 I CA 1.301 62.542 61.300 -0.098 0.000 1.374 280 I CB -0.512 37.410 38.000 -0.130 0.000 1.057 280 I HN 0.109 nan 8.210 nan 0.000 0.413 281 G N 0.458 109.256 108.800 -0.004 0.000 2.418 281 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.217 281 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.217 281 G C 1.875 176.771 174.900 -0.007 0.000 1.158 281 G CA 0.798 45.913 45.100 0.025 0.000 0.771 281 G HN 0.487 nan 8.290 nan 0.000 0.545 282 A N 0.635 123.427 122.820 -0.047 0.000 1.908 282 A HA -0.069 4.250 4.320 -0.002 0.000 0.218 282 A C 2.653 180.202 177.584 -0.058 0.000 1.181 282 A CA 2.474 54.465 52.037 -0.078 0.000 0.627 282 A CB -0.829 18.122 19.000 -0.081 0.000 0.818 282 A HN 0.464 nan 8.150 nan 0.000 0.445 283 S N -0.239 115.452 115.700 -0.015 0.000 2.368 283 S HA -0.127 4.341 4.470 -0.002 0.000 0.224 283 S C 2.021 176.720 174.600 0.166 0.000 1.029 283 S CA 1.469 59.703 58.200 0.057 0.000 0.988 283 S CB -0.661 62.576 63.200 0.062 0.000 0.838 283 S HN 0.807 nan 8.310 nan 0.000 0.462 284 L N 0.241 121.555 121.223 0.153 0.000 2.131 284 L HA 0.079 4.417 4.340 -0.002 0.000 0.210 284 L C 2.027 179.108 176.870 0.351 0.000 1.092 284 L CA 1.473 56.474 54.840 0.267 0.000 0.759 284 L CB -0.679 41.571 42.059 0.319 0.000 0.903 284 L HN 0.216 nan 8.230 nan 0.000 0.435 285 I N 0.617 121.298 120.570 0.185 0.000 2.233 285 I HA -0.195 3.974 4.170 -0.002 0.000 0.243 285 I C 2.643 178.792 176.117 0.053 0.000 1.093 285 I CA 1.572 62.914 61.300 0.071 0.000 1.380 285 I CB -1.076 36.760 38.000 -0.273 0.000 1.067 285 I HN 0.485 nan 8.210 nan 0.000 0.413 286 K N 0.436 120.782 120.400 -0.091 0.000 2.063 286 K HA -0.201 4.118 4.320 -0.002 0.000 0.208 286 K C 1.716 178.150 176.600 -0.277 0.000 1.048 286 K CA 1.486 57.624 56.287 -0.248 0.000 0.928 286 K CB -0.067 32.173 32.500 -0.433 0.000 0.713 286 K HN 0.408 nan 8.250 nan 0.000 0.442 287 H N -1.006 118.086 119.070 0.037 0.000 2.524 287 H HA -0.029 4.525 4.556 -0.002 0.000 0.280 287 H C 0.369 175.807 175.328 0.184 0.000 1.018 287 H CA -0.248 55.798 56.048 -0.004 0.000 1.165 287 H CB -0.251 29.363 29.762 -0.246 0.000 1.411 287 H HN 0.334 nan 8.280 nan 0.000 0.569 288 W N 0.000 121.393 121.300 0.155 0.000 2.388 288 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 288 W CA 0.000 57.471 57.345 0.210 0.000 1.226 288 W CB 0.000 29.650 29.460 0.317 0.000 1.126 288 W HN 0.000 nan 8.180 nan 0.000 0.535