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 1xxm_1_B DATA FIRST_RESID 26 DATA SEQUENCE HPETLVKVKD AEDQLGARVG YIELDLNSGK ILESFRPEER FPMMSTFKVL DATA SEQUENCE LcGAVLSRID AGQEQLGRRI HYSQNDLVAA SPVTEKHLTD GMTVRELcSA DATA SEQUENCE AITMSDNTAA NLLLTTIGGP KELTAFLHNM GDHVTRLDRW EPELNEAIPN 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 0.000 175.291 175.328 -0.062 0.000 0.993 26 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 26 H CB 0.000 29.775 29.762 0.022 0.000 1.292 27 P HA -0.149 nan 4.420 nan 0.000 0.217 27 P C 1.204 178.527 177.300 0.037 0.000 1.148 27 P CA 1.150 64.265 63.100 0.024 0.000 0.828 27 P CB 0.508 32.186 31.700 -0.036 0.000 0.783 28 E N -0.861 119.398 120.200 0.099 0.000 2.085 28 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 28 E C 1.919 178.369 176.600 -0.250 0.000 0.994 28 E CA 1.502 57.787 56.400 -0.191 0.000 0.801 28 E CB -1.442 27.881 29.700 -0.627 0.000 0.743 28 E HN 0.304 nan 8.360 nan 0.000 0.453 29 T N 1.717 116.119 114.554 -0.253 0.000 2.788 29 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 29 T C 1.918 176.480 174.700 -0.231 0.000 1.044 29 T CA 0.661 62.628 62.100 -0.222 0.000 1.139 29 T CB -0.196 68.598 68.868 -0.123 0.000 0.867 29 T HN -0.017 nan 8.240 nan 0.000 0.454 30 L N 0.940 122.080 121.223 -0.138 0.000 2.131 30 L HA -0.025 4.315 4.340 -0.000 0.000 0.210 30 L C 2.483 179.207 176.870 -0.243 0.000 1.092 30 L CA 1.069 55.809 54.840 -0.166 0.000 0.759 30 L CB -0.688 41.346 42.059 -0.041 0.000 0.903 30 L HN 0.133 nan 8.230 nan 0.000 0.435 31 V N -0.767 119.043 119.914 -0.174 0.000 2.427 31 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 31 V C 2.547 178.527 176.094 -0.190 0.000 1.051 31 V CA 1.633 63.840 62.300 -0.156 0.000 1.048 31 V CB -0.525 31.236 31.823 -0.103 0.000 0.666 31 V HN 0.386 nan 8.190 nan 0.000 0.456 32 K N 0.545 120.818 120.400 -0.211 0.000 2.103 32 K HA -0.066 4.254 4.320 -0.000 0.000 0.204 32 K C 1.830 178.273 176.600 -0.263 0.000 1.052 32 K CA 1.416 57.579 56.287 -0.207 0.000 0.945 32 K CB -0.620 31.760 32.500 -0.200 0.000 0.722 32 K HN 0.276 nan 8.250 nan 0.000 0.443 33 V N 1.234 120.923 119.914 -0.374 0.000 2.295 33 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 33 V C 2.453 178.264 176.094 -0.471 0.000 1.049 33 V CA 2.167 64.195 62.300 -0.454 0.000 1.024 33 V CB -0.494 30.968 31.823 -0.602 0.000 0.648 33 V HN 0.437 nan 8.190 nan 0.000 0.447 34 K N 0.079 120.143 120.400 -0.560 0.000 2.148 34 K HA -0.249 4.071 4.320 -0.000 0.000 0.204 34 K C 1.903 178.405 176.600 -0.164 0.000 1.050 34 K CA 1.805 57.863 56.287 -0.381 0.000 0.942 34 K CB -0.261 32.072 32.500 -0.277 0.000 0.724 34 K HN 0.484 nan 8.250 nan 0.000 0.446 35 D N 0.365 120.669 120.400 -0.161 0.000 2.117 35 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 35 D C 1.682 177.938 176.300 -0.074 0.000 0.987 35 D CA 1.434 55.377 54.000 -0.096 0.000 0.829 35 D CB -0.065 40.677 40.800 -0.097 0.000 0.961 35 D HN 0.316 nan 8.370 nan 0.000 0.460 36 A N 0.564 123.325 122.820 -0.098 0.000 1.902 36 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 36 A C 2.158 179.734 177.584 -0.012 0.000 1.181 36 A CA 1.656 53.657 52.037 -0.061 0.000 0.623 36 A CB -0.642 18.309 19.000 -0.082 0.000 0.818 36 A HN 0.328 nan 8.150 nan 0.000 0.443 37 E N -0.195 120.007 120.200 0.004 0.000 2.058 37 E HA -0.202 4.147 4.350 -0.000 0.000 0.194 37 E C 1.497 178.128 176.600 0.051 0.000 0.997 37 E CA 1.290 57.732 56.400 0.070 0.000 0.801 37 E CB -0.245 29.540 29.700 0.141 0.000 0.746 37 E HN 0.564 nan 8.360 nan 0.000 0.450 38 D N 0.598 121.013 120.400 0.025 0.000 2.117 38 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 38 D C 1.959 178.268 176.300 0.015 0.000 0.987 38 D CA 1.070 55.083 54.000 0.021 0.000 0.829 38 D CB -0.155 40.648 40.800 0.006 0.000 0.961 38 D HN 0.252 nan 8.370 nan 0.000 0.460 39 Q N -0.263 119.539 119.800 0.004 0.000 2.230 39 Q HA 0.043 4.383 4.340 -0.000 0.000 0.202 39 Q C 2.233 178.240 176.000 0.013 0.000 0.963 39 Q CA 0.470 56.275 55.803 0.003 0.000 0.866 39 Q CB 0.265 28.998 28.738 -0.009 0.000 0.931 39 Q HN 0.314 nan 8.270 nan 0.000 0.452 40 L N -1.278 119.959 121.223 0.023 0.000 2.416 40 L HA 0.184 4.524 4.340 -0.000 0.000 0.216 40 L C 1.080 177.975 176.870 0.042 0.000 1.098 40 L CA 0.365 55.225 54.840 0.033 0.000 0.840 40 L CB 0.068 42.154 42.059 0.045 0.000 0.981 40 L HN 0.318 nan 8.230 nan 0.000 0.462 41 G N 1.007 109.834 108.800 0.044 0.000 2.246 41 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.273 41 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.273 41 G C 0.049 174.986 174.900 0.060 0.000 1.055 41 G CA 0.314 45.442 45.100 0.046 0.000 0.851 41 G HN 0.620 nan 8.290 nan 0.000 0.500 42 A N -1.042 121.827 122.820 0.082 0.000 2.610 42 A HA 0.852 5.172 4.320 -0.000 0.000 0.291 42 A C 0.034 177.713 177.584 0.159 0.000 1.086 42 A CA -0.675 51.426 52.037 0.108 0.000 0.677 42 A CB 0.989 20.055 19.000 0.109 0.000 1.278 42 A HN 0.527 nan 8.150 nan 0.000 0.414 43 R N -0.039 120.580 120.500 0.199 0.000 2.594 43 R HA 0.503 4.843 4.340 -0.000 0.000 0.272 43 R C -0.971 175.580 176.300 0.419 0.000 1.074 43 R CA -0.197 56.083 56.100 0.299 0.000 1.105 43 R CB 0.948 31.399 30.300 0.253 0.000 1.008 43 R HN 0.402 nan 8.270 nan 0.000 0.472 44 V N 1.436 121.600 119.914 0.417 0.000 2.540 44 V HA 0.453 4.573 4.120 -0.000 0.000 0.302 44 V C 0.323 176.586 176.094 0.281 0.000 1.035 44 V CA -0.835 61.630 62.300 0.274 0.000 0.873 44 V CB 2.012 33.950 31.823 0.191 0.000 0.992 44 V HN 0.952 nan 8.190 nan 0.000 0.428 45 G N 2.819 111.487 108.800 -0.219 0.000 2.372 45 G HA2 0.608 4.568 3.960 -0.000 0.000 0.323 45 G HA3 0.608 4.568 3.960 -0.000 0.000 0.323 45 G C -1.741 173.198 174.900 0.065 0.000 1.152 45 G CA -0.350 44.638 45.100 -0.187 0.000 0.906 45 G HN 0.624 nan 8.290 nan 0.000 0.460 46 Y N 1.821 122.166 120.300 0.075 0.000 2.504 46 Y HA 0.737 5.287 4.550 -0.000 0.000 0.344 46 Y C -1.232 174.708 175.900 0.067 0.000 1.023 46 Y CA -1.542 56.589 58.100 0.051 0.000 1.020 46 Y CB 1.845 40.349 38.460 0.073 0.000 1.282 46 Y HN 0.483 nan 8.280 nan 0.000 0.454 47 I N 4.832 124.916 120.570 -0.810 0.000 2.743 47 I HA 0.259 4.428 4.170 -0.000 0.000 0.292 47 I C -1.562 174.109 176.117 -0.744 0.000 1.343 47 I CA -0.683 60.208 61.300 -0.682 0.000 1.038 47 I CB 2.489 40.338 38.000 -0.251 0.000 1.311 47 I HN 0.689 nan 8.210 nan 0.000 0.426 48 E N 6.357 126.213 120.200 -0.573 0.000 2.185 48 E HA 0.545 4.895 4.350 -0.000 0.000 0.261 48 E C -1.966 174.520 176.600 -0.189 0.000 0.879 48 E CA -0.647 55.569 56.400 -0.307 0.000 0.756 48 E CB 2.152 31.735 29.700 -0.195 0.000 1.152 48 E HN 0.388 nan 8.360 nan 0.000 0.416 49 L N 3.759 124.906 121.223 -0.126 0.000 2.342 49 L HA 0.383 4.723 4.340 -0.000 0.000 0.271 49 L C -0.750 176.078 176.870 -0.069 0.000 1.008 49 L CA -0.562 54.225 54.840 -0.088 0.000 0.818 49 L CB 1.845 43.867 42.059 -0.061 0.000 1.296 49 L HN 0.540 nan 8.230 nan 0.000 0.427 50 D N 3.097 123.458 120.400 -0.064 0.000 2.325 50 D HA 0.016 4.656 4.640 -0.000 0.000 0.251 50 D C 1.048 177.338 176.300 -0.017 0.000 1.196 50 D CA -0.281 53.690 54.000 -0.049 0.000 0.866 50 D CB 1.265 42.033 40.800 -0.053 0.000 1.101 50 D HN 0.613 nan 8.370 nan 0.000 0.476 51 L N 6.069 127.298 121.223 0.011 0.000 2.042 51 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 51 L C 1.644 178.518 176.870 0.006 0.000 1.076 51 L CA 1.712 56.565 54.840 0.022 0.000 0.749 51 L CB -0.504 41.584 42.059 0.048 0.000 0.893 51 L HN 0.441 nan 8.230 nan 0.000 0.432 52 N N -0.662 118.039 118.700 0.001 0.000 2.083 52 N HA -0.138 4.602 4.740 -0.000 0.000 0.190 52 N C 1.930 177.432 175.510 -0.013 0.000 1.047 52 N CA 1.861 54.907 53.050 -0.006 0.000 0.845 52 N CB -0.670 37.813 38.487 -0.006 0.000 1.025 52 N HN 0.545 nan 8.380 nan 0.000 0.428 53 S N -0.462 115.228 115.700 -0.017 0.000 2.387 53 S HA 0.087 4.557 4.470 -0.000 0.000 0.226 53 S C 1.607 176.193 174.600 -0.024 0.000 1.026 53 S CA 1.312 59.499 58.200 -0.021 0.000 0.972 53 S CB -0.267 62.918 63.200 -0.025 0.000 0.814 53 S HN 0.553 nan 8.310 nan 0.000 0.477 54 G N 0.919 109.704 108.800 -0.026 0.000 2.157 54 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.248 54 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.248 54 G C -0.078 174.800 174.900 -0.036 0.000 0.979 54 G CA 0.211 45.294 45.100 -0.028 0.000 0.650 54 G HN 0.607 nan 8.290 nan 0.000 0.529 55 K N 0.122 120.499 120.400 -0.039 0.000 2.174 55 K HA 0.529 4.849 4.320 -0.000 0.000 0.275 55 K C 0.798 177.366 176.600 -0.054 0.000 1.015 55 K CA -0.657 55.604 56.287 -0.043 0.000 0.933 55 K CB 1.137 33.614 32.500 -0.039 0.000 1.025 55 K HN 0.254 nan 8.250 nan 0.000 0.463 56 I N 4.683 125.221 120.570 -0.053 0.000 2.517 56 I HA -0.088 4.082 4.170 -0.000 0.000 0.285 56 I C 1.265 177.343 176.117 -0.065 0.000 1.106 56 I CA 0.135 61.396 61.300 -0.066 0.000 1.402 56 I CB 0.377 38.343 38.000 -0.056 0.000 1.399 56 I HN 0.522 nan 8.210 nan 0.000 0.535 57 L N 6.059 127.231 121.223 -0.085 0.000 2.375 57 L HA 0.132 4.472 4.340 -0.000 0.000 0.215 57 L C 0.329 177.168 176.870 -0.051 0.000 1.108 57 L CA 0.538 55.331 54.840 -0.078 0.000 0.830 57 L CB -0.207 41.783 42.059 -0.115 0.000 0.959 57 L HN 0.722 nan 8.230 nan 0.000 0.457 58 E N -1.004 119.162 120.200 -0.056 0.000 2.472 58 E HA 0.431 4.781 4.350 -0.000 0.000 0.290 58 E C -1.199 175.376 176.600 -0.040 0.000 1.059 58 E CA -0.708 55.693 56.400 0.001 0.000 0.861 58 E CB 1.234 30.982 29.700 0.081 0.000 1.213 58 E HN -0.025 nan 8.360 nan 0.000 0.425 59 S N 1.367 117.102 115.700 0.058 0.000 2.638 59 S HA 0.858 5.328 4.470 -0.000 0.000 0.274 59 S C -1.377 173.395 174.600 0.288 0.000 1.157 59 S CA -0.952 57.294 58.200 0.077 0.000 0.826 59 S CB 1.806 65.014 63.200 0.014 0.000 1.139 59 S HN 0.650 nan 8.310 nan 0.000 0.474 60 F N 1.387 121.404 119.950 0.111 0.000 2.689 60 F HA 0.554 5.081 4.527 -0.000 0.000 0.332 60 F C 0.056 175.939 175.800 0.137 0.000 1.209 60 F CA -0.475 57.606 58.000 0.135 0.000 1.028 60 F CB 1.409 40.517 39.000 0.181 0.000 1.291 60 F HN 0.892 nan 8.300 nan 0.000 0.500 61 R N 4.050 124.355 120.500 -0.326 0.000 3.333 61 R HA -0.154 4.186 4.340 -0.000 0.000 0.256 61 R C -2.125 174.211 176.300 0.061 0.000 1.010 61 R CA 0.662 56.667 56.100 -0.157 0.000 0.680 61 R CB -1.201 29.031 30.300 -0.113 0.000 1.102 61 R HN 0.498 nan 8.270 nan 0.000 0.440 62 P HA -0.170 nan 4.420 nan 0.000 0.222 62 P C 0.207 177.549 177.300 0.070 0.000 1.147 62 P CA 1.302 64.438 63.100 0.059 0.000 0.790 62 P CB 0.252 31.965 31.700 0.020 0.000 0.780 63 E N -0.362 119.866 120.200 0.047 0.000 2.558 63 E HA 0.152 4.502 4.350 -0.000 0.000 0.205 63 E C 0.083 176.700 176.600 0.028 0.000 1.006 63 E CA -0.141 56.279 56.400 0.033 0.000 0.961 63 E CB 0.451 30.153 29.700 0.003 0.000 1.044 63 E HN 0.458 nan 8.360 nan 0.000 0.465 64 E N 1.364 121.607 120.200 0.071 0.000 2.277 64 E HA 0.303 4.653 4.350 -0.000 0.000 0.274 64 E C -0.170 176.410 176.600 -0.034 0.000 1.022 64 E CA -0.475 55.909 56.400 -0.027 0.000 0.853 64 E CB 1.448 31.100 29.700 -0.079 0.000 1.086 64 E HN -0.046 nan 8.360 nan 0.000 0.397 65 R N 1.656 122.025 120.500 -0.218 0.000 2.410 65 R HA 0.432 4.772 4.340 -0.000 0.000 0.288 65 R C -0.826 175.174 176.300 -0.499 0.000 1.051 65 R CA -0.095 55.888 56.100 -0.196 0.000 1.021 65 R CB 0.585 30.794 30.300 -0.152 0.000 1.032 65 R HN 0.323 nan 8.270 nan 0.000 0.481 66 F N 1.548 121.393 119.950 -0.175 0.000 2.601 66 F HA 0.359 4.886 4.527 -0.000 0.000 0.309 66 F C -2.143 173.476 175.800 -0.302 0.000 1.089 66 F CA -2.817 55.052 58.000 -0.218 0.000 0.940 66 F CB 1.895 40.730 39.000 -0.275 0.000 1.273 66 F HN 0.297 nan 8.300 nan 0.000 0.450 67 P HA 0.221 nan 4.420 nan 0.000 0.271 67 P C 0.485 177.732 177.300 -0.090 0.000 1.216 67 P CA 0.048 63.122 63.100 -0.044 0.000 0.771 67 P CB 0.636 32.349 31.700 0.021 0.000 0.864 68 M N 1.984 121.550 119.600 -0.057 0.000 2.200 68 M HA -0.078 4.402 4.480 -0.000 0.000 0.265 68 M C 0.925 177.368 176.300 0.238 0.000 1.066 68 M CA 1.401 56.740 55.300 0.065 0.000 1.127 68 M CB -0.440 32.242 32.600 0.137 0.000 1.379 68 M HN 0.452 nan 8.290 nan 0.000 0.420 69 M N -1.620 118.093 119.600 0.190 0.000 7.319 69 M HA -0.340 4.140 4.480 -0.000 0.000 0.104 69 M C 1.025 177.527 176.300 0.336 0.000 0.480 69 M CA 1.067 56.499 55.300 0.219 0.000 1.311 69 M CB -1.329 31.387 32.600 0.192 0.000 0.421 69 M HN 0.019 nan 8.290 nan 0.000 0.175 70 S N -0.096 115.744 115.700 0.233 0.000 2.547 70 S HA -0.083 4.387 4.470 -0.000 0.000 0.235 70 S C 1.568 176.200 174.600 0.054 0.000 0.980 70 S CA 1.488 59.770 58.200 0.138 0.000 0.941 70 S CB -0.744 62.484 63.200 0.047 0.000 0.763 70 S HN 0.785 nan 8.310 nan 0.000 0.532 71 T N 0.304 114.958 114.554 0.166 0.000 2.962 71 T HA -0.122 4.228 4.350 -0.000 0.000 0.270 71 T C 1.540 176.315 174.700 0.125 0.000 1.088 71 T CA 0.883 63.066 62.100 0.139 0.000 1.127 71 T CB -0.793 68.223 68.868 0.246 0.000 0.883 71 T HN 0.574 nan 8.240 nan 0.000 0.493 72 F N 1.949 121.950 119.950 0.083 0.000 2.365 72 F HA 0.261 4.788 4.527 -0.000 0.000 0.300 72 F C 1.878 177.695 175.800 0.029 0.000 1.090 72 F CA 0.247 58.281 58.000 0.056 0.000 1.408 72 F CB -0.476 38.540 39.000 0.026 0.000 1.060 72 F HN 0.032 nan 8.300 nan 0.000 0.534 73 K N 0.765 120.612 120.400 -0.921 0.000 2.209 73 K HA -0.074 4.246 4.320 -0.000 0.000 0.204 73 K C 2.044 178.436 176.600 -0.345 0.000 1.048 73 K CA 1.269 57.048 56.287 -0.847 0.000 0.940 73 K CB -0.339 31.755 32.500 -0.677 0.000 0.729 73 K HN 0.293 nan 8.250 nan 0.000 0.451 74 V N 1.677 121.493 119.914 -0.163 0.000 2.427 74 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 74 V C 2.066 178.179 176.094 0.031 0.000 1.051 74 V CA 1.473 63.758 62.300 -0.025 0.000 1.048 74 V CB -0.349 31.498 31.823 0.039 0.000 0.666 74 V HN 0.290 nan 8.190 nan 0.000 0.456 75 L N -0.733 120.527 121.223 0.062 0.000 2.093 75 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 75 L C 2.487 179.415 176.870 0.098 0.000 1.085 75 L CA 1.162 56.094 54.840 0.155 0.000 0.755 75 L CB -0.723 41.468 42.059 0.220 0.000 0.904 75 L HN 0.359 nan 8.230 nan 0.000 0.435 76 L N 0.077 121.309 121.223 0.015 0.000 1.994 76 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 76 L C 2.475 179.284 176.870 -0.103 0.000 1.071 76 L CA 1.898 56.714 54.840 -0.041 0.000 0.745 76 L CB -0.743 41.246 42.059 -0.117 0.000 0.892 76 L HN 0.218 nan 8.230 nan 0.000 0.431 77 c N 0.305 118.845 118.600 -0.100 0.000 2.432 77 c HA 0.053 4.623 4.570 -0.000 0.000 0.282 77 c C 2.716 176.824 174.090 0.030 0.000 1.388 77 c CA 0.389 56.686 56.329 -0.054 0.000 1.777 77 c CB -1.945 40.515 42.510 -0.084 0.000 1.882 77 c HN 0.786 nan 8.230 nan 0.000 0.520 78 G N 0.503 109.321 108.800 0.030 0.000 2.402 78 G HA2 0.002 3.962 3.960 -0.000 0.000 0.216 78 G HA3 0.002 3.962 3.960 -0.000 0.000 0.216 78 G C 1.866 176.654 174.900 -0.187 0.000 1.162 78 G CA 0.905 46.045 45.100 0.067 0.000 0.777 78 G HN 0.573 nan 8.290 nan 0.000 0.539 79 A N 0.159 122.659 122.820 -0.533 0.000 1.930 79 A HA 0.114 4.434 4.320 -0.000 0.000 0.217 79 A C 2.579 179.872 177.584 -0.485 0.000 1.175 79 A CA 1.720 53.087 52.037 -1.118 0.000 0.627 79 A CB -0.512 17.933 19.000 -0.926 0.000 0.815 79 A HN 0.240 nan 8.150 nan 0.000 0.443 80 V N 0.045 119.815 119.914 -0.241 0.000 2.358 80 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 80 V C 2.519 178.585 176.094 -0.047 0.000 1.047 80 V CA 1.856 64.090 62.300 -0.110 0.000 1.035 80 V CB -0.761 31.027 31.823 -0.058 0.000 0.658 80 V HN 0.567 nan 8.190 nan 0.000 0.452 81 L N -0.002 121.219 121.223 -0.004 0.000 2.131 81 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 81 L C 2.691 179.573 176.870 0.021 0.000 1.092 81 L CA 1.688 56.556 54.840 0.047 0.000 0.759 81 L CB -0.566 41.549 42.059 0.093 0.000 0.903 81 L HN 0.395 nan 8.230 nan 0.000 0.435 82 S N -0.133 115.555 115.700 -0.020 0.000 2.368 82 S HA -0.143 4.327 4.470 -0.000 0.000 0.224 82 S C 2.168 176.781 174.600 0.021 0.000 1.029 82 S CA 0.959 59.180 58.200 0.036 0.000 0.988 82 S CB -0.047 63.196 63.200 0.072 0.000 0.838 82 S HN 0.329 nan 8.310 nan 0.000 0.462 83 R N 0.316 120.801 120.500 -0.025 0.000 2.096 83 R HA 0.020 4.360 4.340 -0.000 0.000 0.235 83 R C 2.263 178.571 176.300 0.013 0.000 1.127 83 R CA 1.505 57.602 56.100 -0.005 0.000 0.968 83 R CB -0.565 29.720 30.300 -0.025 0.000 0.861 83 R HN 0.494 nan 8.270 nan 0.000 0.440 84 I N 0.981 121.560 120.570 0.016 0.000 2.252 84 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 84 I C 1.595 177.728 176.117 0.026 0.000 1.102 84 I CA 1.214 62.530 61.300 0.026 0.000 1.385 84 I CB -0.308 37.714 38.000 0.036 0.000 1.064 84 I HN 0.038 nan 8.210 nan 0.000 0.414 85 D N 1.177 121.595 120.400 0.030 0.000 2.182 85 D HA -0.132 4.508 4.640 -0.000 0.000 0.201 85 D C 1.937 178.256 176.300 0.032 0.000 0.986 85 D CA 1.389 55.408 54.000 0.032 0.000 0.847 85 D CB -0.056 40.770 40.800 0.043 0.000 0.942 85 D HN 0.334 nan 8.370 nan 0.000 0.467 86 A N -0.462 122.379 122.820 0.035 0.000 2.278 86 A HA 0.427 4.747 4.320 -0.000 0.000 0.212 86 A C 1.640 179.240 177.584 0.028 0.000 1.213 86 A CA 0.834 52.891 52.037 0.034 0.000 0.840 86 A CB -0.333 18.691 19.000 0.041 0.000 0.866 86 A HN 0.213 nan 8.150 nan 0.000 0.489 87 G N -0.972 107.843 108.800 0.025 0.000 2.179 87 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.257 87 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.257 87 G C 0.533 175.446 174.900 0.022 0.000 1.010 87 G CA 0.571 45.684 45.100 0.022 0.000 0.736 87 G HN 0.464 nan 8.290 nan 0.000 0.513 88 Q N -0.857 118.957 119.800 0.023 0.000 2.247 88 Q HA 0.324 4.664 4.340 -0.000 0.000 0.211 88 Q C 0.641 176.654 176.000 0.021 0.000 0.861 88 Q CA 0.825 56.641 55.803 0.022 0.000 0.949 88 Q CB 1.276 30.027 28.738 0.022 0.000 1.115 88 Q HN 0.753 nan 8.270 nan 0.000 0.507 89 E N 0.294 120.507 120.200 0.022 0.000 2.407 89 E HA 0.380 4.730 4.350 -0.000 0.000 0.279 89 E C -1.741 174.875 176.600 0.028 0.000 1.012 89 E CA -0.354 56.060 56.400 0.023 0.000 0.800 89 E CB 1.210 30.921 29.700 0.018 0.000 1.276 89 E HN -0.216 nan 8.360 nan 0.000 0.452 90 Q N 1.903 121.722 119.800 0.032 0.000 2.305 90 Q HA 0.442 4.782 4.340 -0.000 0.000 0.271 90 Q C 0.236 176.263 176.000 0.045 0.000 1.046 90 Q CA -0.382 55.443 55.803 0.035 0.000 0.798 90 Q CB 1.930 30.686 28.738 0.031 0.000 1.286 90 Q HN 0.645 nan 8.270 nan 0.000 0.435 91 L N 0.539 121.796 121.223 0.056 0.000 2.079 91 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 91 L C 1.590 178.497 176.870 0.061 0.000 1.081 91 L CA 1.758 56.646 54.840 0.081 0.000 0.752 91 L CB -0.134 41.980 42.059 0.092 0.000 0.896 91 L HN 0.934 nan 8.230 nan 0.000 0.433 92 G N -0.823 108.003 108.800 0.043 0.000 2.985 92 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.209 92 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.209 92 G C 0.823 175.739 174.900 0.026 0.000 1.165 92 G CA -0.437 44.683 45.100 0.032 0.000 0.776 92 G HN 0.154 nan 8.290 nan 0.000 0.541 93 R N 1.000 121.518 120.500 0.029 0.000 2.370 93 R HA 0.193 4.533 4.340 -0.000 0.000 0.309 93 R C 0.020 176.330 176.300 0.016 0.000 1.059 93 R CA -0.533 55.585 56.100 0.030 0.000 0.981 93 R CB 0.291 30.611 30.300 0.035 0.000 0.972 93 R HN 0.150 nan 8.270 nan 0.000 0.437 94 R N 5.025 125.533 120.500 0.013 0.000 2.357 94 R HA 0.251 4.591 4.340 -0.000 0.000 0.296 94 R C -0.566 175.703 176.300 -0.053 0.000 1.052 94 R CA -0.298 55.769 56.100 -0.054 0.000 0.988 94 R CB 0.661 30.908 30.300 -0.088 0.000 1.025 94 R HN 0.587 nan 8.270 nan 0.000 0.469 95 I N 4.612 125.127 120.570 -0.091 0.000 2.378 95 I HA 0.234 4.404 4.170 -0.000 0.000 0.291 95 I C -0.218 175.862 176.117 -0.063 0.000 0.992 95 I CA -0.731 60.575 61.300 0.011 0.000 1.154 95 I CB 1.456 39.504 38.000 0.080 0.000 1.315 95 I HN 0.538 nan 8.210 nan 0.000 0.448 96 H N 6.894 126.025 119.070 0.101 0.000 2.556 96 H HA 0.314 4.870 4.556 -0.000 0.000 0.310 96 H C -0.965 174.403 175.328 0.065 0.000 1.057 96 H CA -0.310 55.743 56.048 0.008 0.000 1.264 96 H CB 1.055 30.800 29.762 -0.028 0.000 1.404 96 H HN 0.483 nan 8.280 nan 0.000 0.462 97 Y N 0.768 121.119 120.300 0.085 0.000 2.730 97 Y HA 0.652 5.202 4.550 -0.000 0.000 0.325 97 Y C 0.182 176.115 175.900 0.055 0.000 1.132 97 Y CA -1.277 56.857 58.100 0.058 0.000 1.206 97 Y CB 0.769 39.249 38.460 0.033 0.000 1.390 97 Y HN 0.484 nan 8.280 nan 0.000 0.555 98 S N -1.418 114.405 115.700 0.204 0.000 2.732 98 S HA 0.250 4.720 4.470 -0.000 0.000 0.293 98 S C 0.326 175.007 174.600 0.136 0.000 1.159 98 S CA -0.898 57.358 58.200 0.094 0.000 0.847 98 S CB 1.634 64.865 63.200 0.053 0.000 1.169 98 S HN 0.663 nan 8.310 nan 0.000 0.501 99 Q N 1.003 120.848 119.800 0.075 0.000 2.133 99 Q HA -0.211 4.129 4.340 -0.000 0.000 0.208 99 Q C 1.710 177.745 176.000 0.059 0.000 0.991 99 Q CA 2.295 58.138 55.803 0.066 0.000 0.867 99 Q CB -0.961 27.798 28.738 0.035 0.000 0.911 99 Q HN 0.832 nan 8.270 nan 0.000 0.417 100 N N 0.889 119.616 118.700 0.045 0.000 2.272 100 N HA -0.143 4.597 4.740 -0.000 0.000 0.185 100 N C 0.973 176.495 175.510 0.020 0.000 1.014 100 N CA 1.205 54.268 53.050 0.022 0.000 0.870 100 N CB 0.020 38.511 38.487 0.007 0.000 0.975 100 N HN 0.163 nan 8.380 nan 0.000 0.433 101 D N -0.323 120.111 120.400 0.056 0.000 2.234 101 D HA -0.054 4.586 4.640 -0.000 0.000 0.205 101 D C 0.116 176.431 176.300 0.025 0.000 0.962 101 D CA 0.208 54.232 54.000 0.040 0.000 0.855 101 D CB 0.096 40.950 40.800 0.090 0.000 0.951 101 D HN 0.215 nan 8.370 nan 0.000 0.500 102 L N 1.992 123.248 121.223 0.056 0.000 2.490 102 L HA 0.081 4.421 4.340 -0.000 0.000 0.274 102 L C 0.599 177.483 176.870 0.023 0.000 1.201 102 L CA 0.345 55.210 54.840 0.042 0.000 0.869 102 L CB 0.754 42.854 42.059 0.068 0.000 1.123 102 L HN -0.135 nan 8.230 nan 0.000 0.484 103 V N 0.752 120.678 119.914 0.020 0.000 3.126 103 V HA 0.895 5.015 4.120 -0.000 0.000 0.314 103 V C 0.228 176.337 176.094 0.025 0.000 1.138 103 V CA -1.200 61.114 62.300 0.023 0.000 1.034 103 V CB 1.395 33.239 31.823 0.033 0.000 1.075 103 V HN 0.850 nan 8.190 nan 0.000 0.442 104 A N 1.093 123.929 122.820 0.027 0.000 2.429 104 A HA 0.648 4.968 4.320 -0.000 0.000 0.242 104 A C 1.227 178.827 177.584 0.026 0.000 1.088 104 A CA 0.383 52.435 52.037 0.025 0.000 0.784 104 A CB -0.572 18.443 19.000 0.025 0.000 1.038 104 A HN 2.900 nan 8.150 nan 0.000 0.501 105 A N 0.420 123.253 122.820 0.022 0.000 2.734 105 A HA 0.006 4.326 4.320 -0.000 0.000 0.296 105 A C 0.429 178.022 177.584 0.014 0.000 1.474 105 A CA 0.861 52.910 52.037 0.020 0.000 0.735 105 A CB -2.185 16.830 19.000 0.026 0.000 1.062 105 A HN 1.701 nan 8.150 nan 0.000 0.463 106 S N 0.584 116.292 115.700 0.013 0.000 2.128 106 S HA 0.426 4.896 4.470 -0.000 0.000 0.157 106 S C -1.088 173.522 174.600 0.016 0.000 1.650 106 S CA -0.197 58.008 58.200 0.008 0.000 1.269 106 S CB 1.151 64.354 63.200 0.005 0.000 1.227 106 S HN 0.574 nan 8.310 nan 0.000 0.405 107 P HA -0.091 nan 4.420 nan 0.000 0.216 107 P C 1.271 178.585 177.300 0.025 0.000 1.150 107 P CA 0.975 64.083 63.100 0.014 0.000 0.837 107 P CB 0.134 31.840 31.700 0.009 0.000 0.786 108 V N 0.691 120.628 119.914 0.039 0.000 2.331 108 V HA -0.134 3.986 4.120 -0.000 0.000 0.242 108 V C 2.908 179.096 176.094 0.157 0.000 1.034 108 V CA 2.497 64.852 62.300 0.092 0.000 1.027 108 V CB -2.070 29.808 31.823 0.091 0.000 0.667 108 V HN 0.226 nan 8.190 nan 0.000 0.457 109 T N -1.505 113.113 114.554 0.106 0.000 2.833 109 T HA -0.248 4.102 4.350 -0.000 0.000 0.269 109 T C 1.781 176.628 174.700 0.246 0.000 1.054 109 T CA 1.576 63.768 62.100 0.154 0.000 1.135 109 T CB -0.337 68.475 68.868 -0.093 0.000 0.869 109 T HN 0.443 nan 8.240 nan 0.000 0.466 110 E N 1.586 121.864 120.200 0.129 0.000 2.077 110 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 110 E C 2.254 178.892 176.600 0.064 0.000 0.989 110 E CA 1.053 57.515 56.400 0.103 0.000 0.800 110 E CB -0.274 29.457 29.700 0.051 0.000 0.746 110 E HN 0.443 nan 8.360 nan 0.000 0.452 111 K N 0.328 120.734 120.400 0.010 0.000 2.097 111 K HA -0.141 4.179 4.320 -0.000 0.000 0.205 111 K C 0.737 177.217 176.600 -0.201 0.000 1.050 111 K CA 1.099 57.310 56.287 -0.127 0.000 0.938 111 K CB -0.256 32.107 32.500 -0.228 0.000 0.718 111 K HN 0.253 nan 8.250 nan 0.000 0.442 112 H N 0.228 119.350 119.070 0.086 0.000 2.568 112 H HA 0.148 4.704 4.556 -0.000 0.000 0.302 112 H C 1.151 176.468 175.328 -0.017 0.000 1.065 112 H CA -0.245 55.838 56.048 0.060 0.000 1.140 112 H CB 0.308 30.126 29.762 0.093 0.000 1.474 112 H HN 0.071 nan 8.280 nan 0.000 0.545 113 L N 0.378 121.625 121.223 0.041 0.000 2.131 113 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 113 L C 2.238 178.967 176.870 -0.236 0.000 1.092 113 L CA 1.662 56.403 54.840 -0.165 0.000 0.759 113 L CB -0.050 42.008 42.059 -0.002 0.000 0.903 113 L HN 0.473 nan 8.230 nan 0.000 0.435 114 T N -4.369 110.127 114.554 -0.097 0.000 3.035 114 T HA -0.032 4.318 4.350 -0.000 0.000 0.259 114 T C 0.991 175.677 174.700 -0.023 0.000 1.078 114 T CA 0.683 62.746 62.100 -0.061 0.000 1.132 114 T CB -0.267 68.585 68.868 -0.026 0.000 0.900 114 T HN 0.508 nan 8.240 nan 0.000 0.480 115 D N 0.405 120.803 120.400 -0.004 0.000 2.431 115 D HA 0.441 5.081 4.640 -0.000 0.000 0.213 115 D C 1.155 177.427 176.300 -0.048 0.000 1.130 115 D CA 0.057 54.080 54.000 0.040 0.000 0.834 115 D CB -0.273 40.580 40.800 0.088 0.000 0.985 115 D HN 0.633 nan 8.370 nan 0.000 0.504 116 G N 0.161 108.853 108.800 -0.181 0.000 2.877 116 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.279 116 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.279 116 G C -0.607 174.237 174.900 -0.094 0.000 1.431 116 G CA -0.127 44.789 45.100 -0.306 0.000 0.883 116 G HN 0.253 nan 8.290 nan 0.000 0.547 117 M N 0.541 120.122 119.600 -0.031 0.000 2.421 117 M HA 0.429 4.909 4.480 -0.000 0.000 0.287 117 M C 0.565 176.821 176.300 -0.072 0.000 1.183 117 M CA -0.358 54.903 55.300 -0.065 0.000 0.916 117 M CB 2.680 35.287 32.600 0.011 0.000 1.701 117 M HN 1.127 nan 8.290 nan 0.000 0.470 118 T N -1.070 113.434 114.554 -0.083 0.000 2.828 118 T HA 0.303 4.653 4.350 -0.000 0.000 0.290 118 T C 1.111 175.792 174.700 -0.031 0.000 1.019 118 T CA -0.850 61.224 62.100 -0.042 0.000 1.031 118 T CB 0.921 69.778 68.868 -0.018 0.000 1.001 118 T HN 0.417 nan 8.240 nan 0.000 0.531 119 V N 1.279 121.189 119.914 -0.005 0.000 2.392 119 V HA -0.164 3.956 4.120 -0.000 0.000 0.249 119 V C 2.989 179.082 176.094 -0.002 0.000 1.059 119 V CA 2.269 64.564 62.300 -0.008 0.000 1.051 119 V CB -1.070 30.767 31.823 0.024 0.000 0.658 119 V HN 0.944 nan 8.190 nan 0.000 0.455 120 R N 0.254 120.800 120.500 0.078 0.000 2.073 120 R HA -0.209 4.131 4.340 -0.000 0.000 0.234 120 R C 2.287 178.630 176.300 0.072 0.000 1.134 120 R CA 2.138 58.366 56.100 0.213 0.000 0.952 120 R CB -0.250 30.187 30.300 0.230 0.000 0.850 120 R HN 0.630 nan 8.270 nan 0.000 0.433 121 E N 0.395 120.593 120.200 -0.003 0.000 2.153 121 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 121 E C 2.121 178.630 176.600 -0.153 0.000 0.988 121 E CA 1.241 57.599 56.400 -0.069 0.000 0.811 121 E CB -0.067 29.566 29.700 -0.112 0.000 0.746 121 E HN 0.378 nan 8.360 nan 0.000 0.466 122 L N 0.139 121.262 121.223 -0.166 0.000 2.056 122 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 122 L C 2.554 179.219 176.870 -0.340 0.000 1.078 122 L CA 0.702 55.418 54.840 -0.207 0.000 0.749 122 L CB -0.298 41.663 42.059 -0.164 0.000 0.901 122 L HN 0.282 nan 8.230 nan 0.000 0.433 123 c N -1.327 116.968 118.600 -0.508 0.000 2.440 123 c HA -0.146 4.424 4.570 -0.000 0.000 0.278 123 c C 3.352 176.775 174.090 -1.112 0.000 1.295 123 c CA 1.283 57.070 56.329 -0.903 0.000 1.738 123 c CB -0.514 41.120 42.510 -1.460 0.000 1.987 123 c HN 0.577 nan 8.230 nan 0.000 0.492 124 S N 0.546 115.660 115.700 -0.976 0.000 2.368 124 S HA -0.109 4.361 4.470 -0.000 0.000 0.225 124 S C 2.007 176.411 174.600 -0.327 0.000 1.030 124 S CA 1.661 59.475 58.200 -0.643 0.000 0.999 124 S CB -0.245 62.869 63.200 -0.143 0.000 0.844 124 S HN 0.612 nan 8.310 nan 0.000 0.459 125 A N 1.244 123.911 122.820 -0.256 0.000 1.898 125 A HA 0.306 4.626 4.320 -0.000 0.000 0.216 125 A C 2.472 179.951 177.584 -0.175 0.000 1.181 125 A CA 1.680 53.624 52.037 -0.155 0.000 0.620 125 A CB -1.367 17.569 19.000 -0.108 0.000 0.819 125 A HN 0.746 nan 8.150 nan 0.000 0.442 126 A N -0.161 122.513 122.820 -0.244 0.000 1.902 126 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 126 A C 2.131 179.578 177.584 -0.230 0.000 1.181 126 A CA 1.606 53.501 52.037 -0.236 0.000 0.623 126 A CB -0.522 18.302 19.000 -0.292 0.000 0.818 126 A HN 0.495 nan 8.150 nan 0.000 0.443 127 I N -0.394 120.015 120.570 -0.269 0.000 2.296 127 I HA -0.150 4.020 4.170 -0.000 0.000 0.242 127 I C 2.775 178.832 176.117 -0.101 0.000 1.087 127 I CA 1.720 62.910 61.300 -0.183 0.000 1.393 127 I CB -0.407 37.490 38.000 -0.172 0.000 1.093 127 I HN 0.507 nan 8.210 nan 0.000 0.421 128 T N -1.733 112.766 114.554 -0.092 0.000 3.023 128 T HA 0.039 4.389 4.350 -0.000 0.000 0.266 128 T C 1.411 176.089 174.700 -0.037 0.000 1.093 128 T CA 0.674 62.752 62.100 -0.037 0.000 1.129 128 T CB 0.180 69.045 68.868 -0.005 0.000 0.899 128 T HN 0.104 nan 8.240 nan 0.000 0.491 129 M N 0.353 119.920 119.600 -0.055 0.000 2.289 129 M HA 0.385 4.865 4.480 -0.000 0.000 0.335 129 M C 0.594 176.870 176.300 -0.040 0.000 0.961 129 M CA -0.041 55.236 55.300 -0.037 0.000 1.018 129 M CB 0.139 32.722 32.600 -0.029 0.000 1.678 129 M HN 0.220 nan 8.290 nan 0.000 0.589 130 S N 2.347 118.011 115.700 -0.060 0.000 3.581 130 S HA -0.135 4.335 4.470 -0.000 0.000 0.354 130 S C 0.231 174.807 174.600 -0.041 0.000 1.059 130 S CA 0.739 58.907 58.200 -0.054 0.000 1.060 130 S CB -1.439 61.749 63.200 -0.020 0.000 0.908 130 S HN 0.634 nan 8.310 nan 0.000 0.475 131 D N 0.885 121.249 120.400 -0.059 0.000 2.412 131 D HA 0.096 4.736 4.640 -0.000 0.000 0.257 131 D C 1.171 177.448 176.300 -0.039 0.000 1.217 131 D CA 0.254 54.227 54.000 -0.045 0.000 0.897 131 D CB 0.053 40.817 40.800 -0.060 0.000 1.132 131 D HN 0.537 nan 8.370 nan 0.000 0.493 132 N N 1.755 120.453 118.700 -0.003 0.000 2.106 132 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 132 N C 1.429 176.953 175.510 0.025 0.000 1.029 132 N CA 1.136 54.206 53.050 0.033 0.000 0.848 132 N CB 0.239 38.759 38.487 0.055 0.000 1.007 132 N HN 0.383 nan 8.380 nan 0.000 0.423 133 T N 0.692 115.236 114.554 -0.017 0.000 2.788 133 T HA -0.083 4.267 4.350 -0.000 0.000 0.268 133 T C 2.030 176.664 174.700 -0.110 0.000 1.044 133 T CA 1.078 63.143 62.100 -0.059 0.000 1.139 133 T CB -0.279 68.522 68.868 -0.111 0.000 0.867 133 T HN 0.310 nan 8.240 nan 0.000 0.454 134 A N 1.536 124.277 122.820 -0.131 0.000 1.908 134 A HA 0.072 4.392 4.320 -0.000 0.000 0.218 134 A C 2.645 180.165 177.584 -0.106 0.000 1.181 134 A CA 1.930 53.872 52.037 -0.159 0.000 0.627 134 A CB -1.116 17.789 19.000 -0.158 0.000 0.818 134 A HN 0.515 nan 8.150 nan 0.000 0.445 135 A N 0.157 122.941 122.820 -0.061 0.000 1.902 135 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 135 A C 1.929 179.575 177.584 0.103 0.000 1.181 135 A CA 1.880 53.911 52.037 -0.010 0.000 0.623 135 A CB -0.628 18.398 19.000 0.044 0.000 0.818 135 A HN 0.541 nan 8.150 nan 0.000 0.443 136 N N 0.142 118.939 118.700 0.161 0.000 2.188 136 N HA -0.068 4.672 4.740 -0.000 0.000 0.184 136 N C 1.625 177.296 175.510 0.267 0.000 1.018 136 N CA 1.218 54.465 53.050 0.327 0.000 0.858 136 N CB -0.513 38.163 38.487 0.316 0.000 0.989 136 N HN 0.510 nan 8.380 nan 0.000 0.426 137 L N 0.385 121.655 121.223 0.079 0.000 2.046 137 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 137 L C 2.138 179.039 176.870 0.052 0.000 1.077 137 L CA 0.836 55.695 54.840 0.032 0.000 0.747 137 L CB -0.409 41.585 42.059 -0.107 0.000 0.896 137 L HN 0.133 nan 8.230 nan 0.000 0.432 138 L N -0.754 120.475 121.223 0.010 0.000 2.056 138 L HA -0.220 4.120 4.340 -0.000 0.000 0.207 138 L C 2.507 179.384 176.870 0.012 0.000 1.078 138 L CA 1.025 55.855 54.840 -0.016 0.000 0.749 138 L CB -0.375 41.638 42.059 -0.077 0.000 0.901 138 L HN 0.250 nan 8.230 nan 0.000 0.433 139 L N -0.742 120.504 121.223 0.037 0.000 2.079 139 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 139 L C 2.610 179.506 176.870 0.044 0.000 1.081 139 L CA 1.531 56.331 54.840 -0.066 0.000 0.752 139 L CB -0.719 41.142 42.059 -0.331 0.000 0.896 139 L HN 0.293 nan 8.230 nan 0.000 0.433 140 T N -1.326 113.389 114.554 0.268 0.000 2.746 140 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 140 T C 1.893 176.678 174.700 0.142 0.000 1.039 140 T CA 1.916 64.196 62.100 0.300 0.000 1.142 140 T CB -0.401 68.618 68.868 0.252 0.000 0.866 140 T HN 0.583 nan 8.240 nan 0.000 0.444 141 T N 1.507 116.112 114.554 0.085 0.000 2.881 141 T HA -0.060 4.290 4.350 -0.000 0.000 0.270 141 T C 1.871 176.587 174.700 0.027 0.000 1.068 141 T CA 1.212 63.341 62.100 0.047 0.000 1.131 141 T CB -0.772 68.110 68.868 0.023 0.000 0.871 141 T HN 0.698 nan 8.240 nan 0.000 0.479 142 I N -3.046 117.530 120.570 0.011 0.000 3.956 142 I HA 0.627 4.797 4.170 -0.000 0.000 0.333 142 I C 1.517 177.637 176.117 0.006 0.000 1.302 142 I CA 0.089 61.380 61.300 -0.014 0.000 1.122 142 I CB -0.088 37.873 38.000 -0.064 0.000 1.013 142 I HN 0.363 nan 8.210 nan 0.000 0.405 143 G N 0.958 109.782 108.800 0.040 0.000 2.148 143 G HA2 0.122 4.082 3.960 -0.000 0.000 0.203 143 G HA3 0.122 4.082 3.960 -0.000 0.000 0.203 143 G C 0.624 175.556 174.900 0.053 0.000 0.993 143 G CA -0.253 44.884 45.100 0.062 0.000 0.661 143 G HN 1.488 nan 8.290 nan 0.000 0.518 144 G N -1.050 107.730 108.800 -0.034 0.000 2.757 144 G HA2 0.174 4.134 3.960 -0.000 0.000 0.638 144 G HA3 0.174 4.134 3.960 -0.000 0.000 0.638 144 G C -0.951 173.726 174.900 -0.371 0.000 1.344 144 G CA 0.186 45.107 45.100 -0.298 0.000 0.855 144 G HN 0.532 nan 8.290 nan 0.000 0.537 145 P HA -0.124 nan 4.420 nan 0.000 0.216 145 P C 1.974 179.167 177.300 -0.178 0.000 1.153 145 P CA 2.467 65.330 63.100 -0.394 0.000 0.858 145 P CB -0.115 31.307 31.700 -0.464 0.000 0.789 146 K N -0.389 119.943 120.400 -0.114 0.000 2.103 146 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 146 K C 1.754 178.345 176.600 -0.016 0.000 1.048 146 K CA 1.472 57.732 56.287 -0.044 0.000 0.930 146 K CB -0.728 31.764 32.500 -0.014 0.000 0.716 146 K HN 0.008 nan 8.250 nan 0.000 0.444 147 E N 0.802 120.990 120.200 -0.019 0.000 2.208 147 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 147 E C 1.939 178.573 176.600 0.057 0.000 0.988 147 E CA 0.568 56.980 56.400 0.019 0.000 0.828 147 E CB -0.187 29.517 29.700 0.007 0.000 0.763 147 E HN 0.306 nan 8.360 nan 0.000 0.478 148 L N 1.022 122.257 121.223 0.020 0.000 2.056 148 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 148 L C 2.046 179.018 176.870 0.171 0.000 1.078 148 L CA 1.821 56.715 54.840 0.089 0.000 0.749 148 L CB -0.934 41.148 42.059 0.038 0.000 0.901 148 L HN -0.011 nan 8.230 nan 0.000 0.433 149 T N 0.114 114.720 114.554 0.086 0.000 2.708 149 T HA -0.165 4.185 4.350 -0.000 0.000 0.266 149 T C 1.938 176.718 174.700 0.133 0.000 1.037 149 T CA 1.422 63.579 62.100 0.095 0.000 1.146 149 T CB -0.618 68.272 68.868 0.037 0.000 0.865 149 T HN 0.523 nan 8.240 nan 0.000 0.435 150 A N 1.329 124.216 122.820 0.110 0.000 1.908 150 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 150 A C 2.020 179.711 177.584 0.177 0.000 1.181 150 A CA 1.694 53.796 52.037 0.107 0.000 0.627 150 A CB -1.075 17.968 19.000 0.071 0.000 0.818 150 A HN 0.494 nan 8.150 nan 0.000 0.445 151 F N 0.666 120.650 119.950 0.058 0.000 2.095 151 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 151 F C 1.882 177.734 175.800 0.086 0.000 1.104 151 F CA 1.918 59.956 58.000 0.064 0.000 1.232 151 F CB -0.392 38.639 39.000 0.050 0.000 0.987 151 F HN 0.153 nan 8.300 nan 0.000 0.475 152 L N -0.658 120.593 121.223 0.047 0.000 2.046 152 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 152 L C 2.736 179.591 176.870 -0.024 0.000 1.077 152 L CA 1.605 56.404 54.840 -0.068 0.000 0.747 152 L CB -1.166 40.946 42.059 0.087 0.000 0.896 152 L HN 0.281 nan 8.230 nan 0.000 0.432 153 H N 0.861 119.934 119.070 0.006 0.000 2.353 153 H HA -0.135 4.421 4.556 -0.000 0.000 0.300 153 H C 1.909 177.267 175.328 0.050 0.000 1.090 153 H CA 1.641 57.728 56.048 0.065 0.000 1.327 153 H CB 0.115 29.862 29.762 -0.025 0.000 1.383 153 H HN 0.333 nan 8.280 nan 0.000 0.508 154 N N 0.958 119.746 118.700 0.147 0.000 2.289 154 N HA -0.133 4.607 4.740 -0.000 0.000 0.184 154 N C 1.836 177.326 175.510 -0.033 0.000 1.016 154 N CA 1.435 54.531 53.050 0.076 0.000 0.872 154 N CB -0.305 38.205 38.487 0.039 0.000 0.973 154 N HN 0.577 nan 8.380 nan 0.000 0.433 155 M N -3.141 116.361 119.600 -0.162 0.000 2.453 155 M HA 0.468 4.948 4.480 -0.000 0.000 0.239 155 M C 0.956 177.169 176.300 -0.144 0.000 1.151 155 M CA 0.323 55.505 55.300 -0.197 0.000 0.989 155 M CB 0.666 33.038 32.600 -0.380 0.000 1.548 155 M HN -0.023 nan 8.290 nan 0.000 0.479 156 G N -0.390 108.342 108.800 -0.113 0.000 2.184 156 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.206 156 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.206 156 G C -0.428 174.261 174.900 -0.351 0.000 0.995 156 G CA 0.016 44.975 45.100 -0.234 0.000 0.651 156 G HN 0.532 nan 8.290 nan 0.000 0.511 157 D N 0.696 120.993 120.400 -0.172 0.000 2.479 157 D HA 0.376 5.016 4.640 -0.000 0.000 0.218 157 D C 0.973 177.262 176.300 -0.019 0.000 1.131 157 D CA -0.384 53.545 54.000 -0.119 0.000 0.916 157 D CB -0.364 40.406 40.800 -0.049 0.000 1.022 157 D HN 0.597 nan 8.370 nan 0.000 0.515 158 H N 1.319 120.247 119.070 -0.236 0.000 2.538 158 H HA 0.120 4.676 4.556 -0.000 0.000 0.286 158 H C 1.212 176.505 175.328 -0.059 0.000 1.035 158 H CA -0.350 55.552 56.048 -0.244 0.000 1.169 158 H CB 1.211 30.797 29.762 -0.294 0.000 1.417 158 H HN 0.185 nan 8.280 nan 0.000 0.567 159 V N -0.449 119.504 119.914 0.065 0.000 2.996 159 V HA -0.038 4.082 4.120 -0.000 0.000 0.235 159 V C 1.003 177.121 176.094 0.039 0.000 1.205 159 V CA 0.492 62.819 62.300 0.045 0.000 1.225 159 V CB 0.765 32.601 31.823 0.021 0.000 0.995 159 V HN 0.202 nan 8.190 nan 0.000 0.484 160 T N 4.557 119.135 114.554 0.041 0.000 2.902 160 T HA 0.361 4.711 4.350 -0.000 0.000 0.301 160 T C -0.071 174.656 174.700 0.044 0.000 1.012 160 T CA 0.258 62.384 62.100 0.042 0.000 1.151 160 T CB -0.051 68.854 68.868 0.062 0.000 0.946 160 T HN 0.622 nan 8.240 nan 0.000 0.542 161 R N 1.797 122.307 120.500 0.017 0.000 2.584 161 R HA 0.710 5.050 4.340 -0.000 0.000 0.276 161 R C -1.961 174.307 176.300 -0.054 0.000 1.046 161 R CA -1.141 54.957 56.100 -0.003 0.000 0.906 161 R CB 1.032 31.328 30.300 -0.006 0.000 1.215 161 R HN 0.415 nan 8.270 nan 0.000 0.449 162 L N 1.958 123.128 121.223 -0.088 0.000 2.341 162 L HA 0.469 4.809 4.340 -0.000 0.000 0.278 162 L C -0.886 175.876 176.870 -0.181 0.000 1.005 162 L CA 0.138 54.860 54.840 -0.197 0.000 0.818 162 L CB 2.019 43.903 42.059 -0.291 0.000 1.259 162 L HN 0.861 nan 8.230 nan 0.000 0.418 163 D N 2.254 122.545 120.400 -0.181 0.000 2.473 163 D HA 0.249 4.889 4.640 -0.000 0.000 0.242 163 D C -0.037 176.191 176.300 -0.119 0.000 1.106 163 D CA 0.100 54.025 54.000 -0.124 0.000 0.854 163 D CB 0.559 41.316 40.800 -0.070 0.000 1.192 163 D HN 0.369 nan 8.370 nan 0.000 0.503 164 R N -0.670 119.730 120.500 -0.167 0.000 2.930 164 R HA 0.577 4.917 4.340 -0.000 0.000 0.257 164 R C -1.156 175.038 176.300 -0.178 0.000 1.107 164 R CA -0.910 55.153 56.100 -0.062 0.000 0.999 164 R CB 1.295 31.601 30.300 0.009 0.000 1.209 164 R HN -0.076 nan 8.270 nan 0.000 0.486 165 W N 0.298 121.544 121.300 -0.089 0.000 2.492 165 W HA 0.339 4.999 4.660 -0.000 0.000 0.373 165 W C 0.294 176.787 176.519 -0.043 0.000 1.323 165 W CA -0.517 56.789 57.345 -0.065 0.000 1.406 165 W CB 0.342 29.788 29.460 -0.024 0.000 1.398 165 W HN 0.142 nan 8.180 nan 0.000 0.671 166 E N 2.190 122.550 120.200 0.267 0.000 2.354 166 E HA 0.071 4.421 4.350 -0.000 0.000 0.269 166 E C -1.525 175.163 176.600 0.147 0.000 1.036 166 E CA -1.213 55.294 56.400 0.178 0.000 0.876 166 E CB 0.988 30.801 29.700 0.188 0.000 1.009 166 E HN 0.133 nan 8.360 nan 0.000 0.416 167 P HA 0.111 nan 4.420 nan 0.000 0.267 167 P C 0.256 177.595 177.300 0.064 0.000 1.289 167 P CA 0.268 63.417 63.100 0.081 0.000 0.866 167 P CB 0.599 32.336 31.700 0.062 0.000 1.309 168 E N 0.956 121.194 120.200 0.064 0.000 2.267 168 E HA -0.140 4.210 4.350 -0.000 0.000 0.197 168 E C 1.740 178.353 176.600 0.021 0.000 0.998 168 E CA 1.006 57.433 56.400 0.044 0.000 0.830 168 E CB -1.044 28.688 29.700 0.053 0.000 0.751 168 E HN 0.319 nan 8.360 nan 0.000 0.491 169 L N -0.985 120.239 121.223 0.003 0.000 2.549 169 L HA 0.055 4.395 4.340 -0.000 0.000 0.229 169 L C 0.883 177.742 176.870 -0.019 0.000 1.158 169 L CA 1.234 56.041 54.840 -0.054 0.000 0.842 169 L CB -0.191 41.763 42.059 -0.175 0.000 0.952 169 L HN -0.055 nan 8.230 nan 0.000 0.452 170 N N 0.293 119.005 118.700 0.021 0.000 2.268 170 N HA -0.030 4.710 4.740 -0.000 0.000 0.204 170 N C 1.296 176.825 175.510 0.032 0.000 1.124 170 N CA 0.278 53.352 53.050 0.040 0.000 0.838 170 N CB 0.303 38.827 38.487 0.061 0.000 0.994 170 N HN 0.615 nan 8.380 nan 0.000 0.489 171 E N 1.480 121.691 120.200 0.018 0.000 2.058 171 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 171 E C 0.268 176.877 176.600 0.015 0.000 0.997 171 E CA 1.300 57.710 56.400 0.016 0.000 0.801 171 E CB 0.002 29.707 29.700 0.008 0.000 0.746 171 E HN 0.269 nan 8.360 nan 0.000 0.450 172 A N 0.028 122.853 122.820 0.009 0.000 2.800 172 A HA -0.167 4.153 4.320 -0.000 0.000 0.292 172 A C 0.111 177.694 177.584 -0.002 0.000 1.474 172 A CA 0.480 52.522 52.037 0.008 0.000 0.744 172 A CB -2.199 16.819 19.000 0.030 0.000 1.044 172 A HN 0.276 nan 8.150 nan 0.000 0.489 173 I N 0.387 120.950 120.570 -0.011 0.000 2.598 173 I HA 0.124 4.294 4.170 -0.000 0.000 0.284 173 I C -1.704 174.397 176.117 -0.026 0.000 1.140 173 I CA -1.833 59.459 61.300 -0.014 0.000 1.420 173 I CB -0.277 37.714 38.000 -0.015 0.000 1.387 173 I HN 0.134 nan 8.210 nan 0.000 0.553 174 P HA 0.018 nan 4.420 nan 0.000 0.260 174 P C 0.414 177.684 177.300 -0.049 0.000 1.172 174 P CA 0.566 63.643 63.100 -0.038 0.000 0.760 174 P CB 0.289 31.973 31.700 -0.026 0.000 0.773 175 N N -0.463 118.193 118.700 -0.073 0.000 2.961 175 N HA -0.188 4.552 4.740 -0.000 0.000 0.223 175 N C 0.147 175.617 175.510 -0.067 0.000 0.866 175 N CA 1.184 54.188 53.050 -0.077 0.000 1.030 175 N CB -1.515 36.937 38.487 -0.059 0.000 1.037 175 N HN 0.515 nan 8.380 nan 0.000 0.608 176 D N 1.898 122.264 120.400 -0.056 0.000 2.417 176 D HA 0.062 4.702 4.640 -0.000 0.000 0.250 176 D C 0.838 177.102 176.300 -0.059 0.000 1.166 176 D CA 0.532 54.504 54.000 -0.048 0.000 0.881 176 D CB 0.529 41.306 40.800 -0.037 0.000 1.164 176 D HN 0.233 nan 8.370 nan 0.000 0.467 177 E N 2.580 122.748 120.200 -0.053 0.000 2.479 177 E HA 0.042 4.392 4.350 -0.000 0.000 0.193 177 E C 0.272 176.840 176.600 -0.052 0.000 1.049 177 E CA -0.152 56.214 56.400 -0.057 0.000 0.870 177 E CB 0.475 30.146 29.700 -0.048 0.000 0.944 177 E HN 0.274 nan 8.360 nan 0.000 0.492 178 R N 1.942 122.412 120.500 -0.049 0.000 2.537 178 R HA -0.015 4.325 4.340 -0.000 0.000 0.280 178 R C -0.189 176.070 176.300 -0.069 0.000 1.058 178 R CA 0.198 56.266 56.100 -0.054 0.000 1.057 178 R CB 0.262 30.535 30.300 -0.046 0.000 0.973 178 R HN 0.077 nan 8.270 nan 0.000 0.438 179 D N 0.335 120.681 120.400 -0.089 0.000 2.772 179 D HA -0.160 4.480 4.640 -0.000 0.000 0.233 179 D C -0.110 176.139 176.300 -0.084 0.000 1.143 179 D CA 1.734 55.665 54.000 -0.116 0.000 0.700 179 D CB -1.131 39.587 40.800 -0.136 0.000 1.076 179 D HN 0.738 nan 8.370 nan 0.000 0.430 180 T N -4.069 110.443 114.554 -0.070 0.000 2.926 180 T HA 0.750 5.100 4.350 -0.000 0.000 0.289 180 T C 0.072 174.739 174.700 -0.055 0.000 1.054 180 T CA -0.412 61.642 62.100 -0.076 0.000 1.015 180 T CB 3.481 72.300 68.868 -0.081 0.000 1.167 180 T HN 0.042 nan 8.240 nan 0.000 0.526 181 T N -0.320 114.190 114.554 -0.074 0.000 2.754 181 T HA 0.668 5.018 4.350 -0.000 0.000 0.296 181 T C -1.566 173.142 174.700 0.013 0.000 1.205 181 T CA -0.910 61.178 62.100 -0.020 0.000 1.009 181 T CB 1.508 70.381 68.868 0.008 0.000 1.368 181 T HN 0.741 nan 8.240 nan 0.000 0.509 182 M N 1.860 121.500 119.600 0.068 0.000 2.465 182 M HA 0.369 4.849 4.480 -0.000 0.000 0.316 182 M C -1.909 174.488 176.300 0.162 0.000 1.121 182 M CA -2.176 53.201 55.300 0.128 0.000 0.934 182 M CB 2.442 35.088 32.600 0.078 0.000 1.692 182 M HN 0.367 nan 8.290 nan 0.000 0.444 183 P HA -0.211 nan 4.420 nan 0.000 0.216 183 P C 0.971 178.324 177.300 0.089 0.000 1.157 183 P CA 1.895 65.101 63.100 0.178 0.000 0.880 183 P CB 0.098 31.871 31.700 0.121 0.000 0.791 184 A N -0.500 122.354 122.820 0.057 0.000 1.898 184 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 184 A C 2.311 179.905 177.584 0.016 0.000 1.181 184 A CA 1.980 54.026 52.037 0.015 0.000 0.620 184 A CB -1.559 17.443 19.000 0.003 0.000 0.819 184 A HN 0.194 nan 8.150 nan 0.000 0.442 185 A N -0.891 121.947 122.820 0.031 0.000 1.898 185 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 185 A C 2.178 179.786 177.584 0.040 0.000 1.181 185 A CA 2.232 54.280 52.037 0.018 0.000 0.620 185 A CB -0.488 18.525 19.000 0.021 0.000 0.819 185 A HN 0.562 nan 8.150 nan 0.000 0.442 186 M N 0.365 120.017 119.600 0.087 0.000 2.132 186 M HA 0.022 4.502 4.480 -0.000 0.000 0.263 186 M C 2.098 178.447 176.300 0.082 0.000 1.065 186 M CA 1.699 57.071 55.300 0.120 0.000 1.122 186 M CB -0.713 32.025 32.600 0.230 0.000 1.365 186 M HN 0.350 nan 8.290 nan 0.000 0.411 187 A N -1.186 121.666 122.820 0.054 0.000 1.902 187 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 187 A C 2.216 179.807 177.584 0.012 0.000 1.181 187 A CA 2.282 54.331 52.037 0.021 0.000 0.623 187 A CB -1.383 17.608 19.000 -0.015 0.000 0.818 187 A HN 0.564 nan 8.150 nan 0.000 0.443 188 T N -0.439 114.116 114.554 0.001 0.000 2.777 188 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 188 T C 2.009 176.705 174.700 -0.007 0.000 1.040 188 T CA 1.863 63.955 62.100 -0.014 0.000 1.141 188 T CB -0.445 68.402 68.868 -0.035 0.000 0.868 188 T HN 0.537 nan 8.240 nan 0.000 0.444 189 T N 2.337 116.894 114.554 0.006 0.000 2.777 189 T HA -0.011 4.339 4.350 -0.000 0.000 0.266 189 T C 1.862 176.587 174.700 0.043 0.000 1.040 189 T CA 0.732 62.840 62.100 0.014 0.000 1.141 189 T CB -0.410 68.478 68.868 0.033 0.000 0.868 189 T HN 0.114 nan 8.240 nan 0.000 0.444 190 L N 1.496 122.754 121.223 0.058 0.000 2.131 190 L HA 0.054 4.394 4.340 -0.000 0.000 0.210 190 L C 2.437 179.343 176.870 0.059 0.000 1.092 190 L CA 1.675 56.559 54.840 0.072 0.000 0.759 190 L CB -0.553 41.550 42.059 0.074 0.000 0.903 190 L HN 0.088 nan 8.230 nan 0.000 0.435 191 R N -0.358 120.165 120.500 0.039 0.000 2.081 191 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 191 R C 2.226 178.541 176.300 0.024 0.000 1.131 191 R CA 1.720 57.838 56.100 0.029 0.000 0.960 191 R CB -0.155 30.152 30.300 0.012 0.000 0.856 191 R HN 0.337 nan 8.270 nan 0.000 0.436 192 K N 0.217 120.626 120.400 0.015 0.000 2.148 192 K HA -0.069 4.251 4.320 -0.000 0.000 0.204 192 K C 1.979 178.599 176.600 0.033 0.000 1.050 192 K CA 1.103 57.395 56.287 0.008 0.000 0.942 192 K CB -0.002 32.486 32.500 -0.019 0.000 0.724 192 K HN 0.252 nan 8.250 nan 0.000 0.446 193 L N 0.502 121.760 121.223 0.060 0.000 2.395 193 L HA -0.050 4.290 4.340 -0.000 0.000 0.218 193 L C 1.782 178.702 176.870 0.083 0.000 1.130 193 L CA 0.632 55.531 54.840 0.098 0.000 0.826 193 L CB 0.001 42.142 42.059 0.137 0.000 0.941 193 L HN 0.152 nan 8.230 nan 0.000 0.451 194 L N -1.566 119.695 121.223 0.064 0.000 2.609 194 L HA 0.080 4.420 4.340 -0.000 0.000 0.230 194 L C 1.895 178.782 176.870 0.029 0.000 1.087 194 L CA 0.828 55.700 54.840 0.054 0.000 0.874 194 L CB 0.092 42.191 42.059 0.065 0.000 1.114 194 L HN 0.307 nan 8.230 nan 0.000 0.488 195 T N -4.935 109.633 114.554 0.023 0.000 3.029 195 T HA 0.208 4.558 4.350 -0.000 0.000 0.256 195 T C 1.075 175.778 174.700 0.006 0.000 0.914 195 T CA 0.398 62.503 62.100 0.008 0.000 0.880 195 T CB 0.042 68.911 68.868 0.003 0.000 1.246 195 T HN 0.083 nan 8.240 nan 0.000 0.523 196 G N 1.092 109.899 108.800 0.011 0.000 2.590 196 G HA2 0.340 4.300 3.960 -0.000 0.000 0.276 196 G HA3 0.340 4.300 3.960 -0.000 0.000 0.276 196 G C 0.476 175.383 174.900 0.011 0.000 1.337 196 G CA -0.307 44.796 45.100 0.006 0.000 1.030 196 G HN 0.254 nan 8.290 nan 0.000 0.534 197 E N -0.559 119.646 120.200 0.009 0.000 2.474 197 E HA -0.008 4.342 4.350 -0.000 0.000 0.195 197 E C 2.296 178.911 176.600 0.026 0.000 1.039 197 E CA -0.427 55.981 56.400 0.013 0.000 0.881 197 E CB 0.212 29.916 29.700 0.008 0.000 0.970 197 E HN 0.299 nan 8.360 nan 0.000 0.486 198 L N 0.501 121.741 121.223 0.029 0.000 2.043 198 L HA -0.119 4.221 4.340 -0.000 0.000 0.212 198 L C 0.726 177.647 176.870 0.085 0.000 1.075 198 L CA 1.718 56.588 54.840 0.050 0.000 0.752 198 L CB -0.107 41.977 42.059 0.042 0.000 0.891 198 L HN -0.021 nan 8.230 nan 0.000 0.432 199 L N -1.052 120.218 121.223 0.077 0.000 2.333 199 L HA 0.374 4.714 4.340 -0.000 0.000 0.269 199 L C 0.481 177.377 176.870 0.042 0.000 1.010 199 L CA -0.652 54.233 54.840 0.076 0.000 0.818 199 L CB 1.521 43.632 42.059 0.087 0.000 1.306 199 L HN 0.089 nan 8.230 nan 0.000 0.430 200 T N -1.534 113.040 114.554 0.033 0.000 2.748 200 T HA 0.062 4.412 4.350 -0.000 0.000 0.304 200 T C 1.007 175.709 174.700 0.003 0.000 1.041 200 T CA -0.458 61.651 62.100 0.015 0.000 1.033 200 T CB 0.812 69.686 68.868 0.010 0.000 0.995 200 T HN 0.440 nan 8.240 nan 0.000 0.536 201 L N 1.610 122.829 121.223 -0.006 0.000 2.042 201 L HA 0.059 4.399 4.340 -0.000 0.000 0.210 201 L C 2.857 179.709 176.870 -0.030 0.000 1.076 201 L CA 2.377 57.207 54.840 -0.017 0.000 0.749 201 L CB -1.570 40.478 42.059 -0.019 0.000 0.893 201 L HN 0.964 nan 8.230 nan 0.000 0.432 202 A N -1.946 120.854 122.820 -0.033 0.000 1.902 202 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 202 A C 2.430 179.969 177.584 -0.075 0.000 1.181 202 A CA 2.064 54.069 52.037 -0.053 0.000 0.623 202 A CB -0.890 18.084 19.000 -0.044 0.000 0.818 202 A HN 0.484 nan 8.150 nan 0.000 0.443 203 S N -0.941 114.731 115.700 -0.046 0.000 2.383 203 S HA -0.098 4.372 4.470 -0.000 0.000 0.227 203 S C 2.078 176.652 174.600 -0.044 0.000 1.026 203 S CA 1.137 59.310 58.200 -0.045 0.000 0.981 203 S CB -0.256 62.949 63.200 0.008 0.000 0.818 203 S HN 0.580 nan 8.310 nan 0.000 0.472 204 R N 0.726 121.213 120.500 -0.022 0.000 2.073 204 R HA -0.100 4.240 4.340 -0.000 0.000 0.234 204 R C 2.592 178.870 176.300 -0.037 0.000 1.134 204 R CA 1.429 57.525 56.100 -0.007 0.000 0.952 204 R CB -0.291 30.008 30.300 -0.001 0.000 0.850 204 R HN 0.245 nan 8.270 nan 0.000 0.433 205 Q N 0.714 120.473 119.800 -0.067 0.000 2.050 205 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 205 Q C 1.993 177.895 176.000 -0.163 0.000 0.980 205 Q CA 1.867 57.617 55.803 -0.087 0.000 0.840 205 Q CB -0.190 28.495 28.738 -0.089 0.000 0.898 205 Q HN 0.120 nan 8.270 nan 0.000 0.424 206 Q N -0.365 119.274 119.800 -0.269 0.000 2.061 206 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 206 Q C 1.870 177.503 176.000 -0.613 0.000 0.984 206 Q CA 1.761 57.216 55.803 -0.580 0.000 0.846 206 Q CB -0.722 27.597 28.738 -0.698 0.000 0.902 206 Q HN 0.458 nan 8.270 nan 0.000 0.421 207 L N -0.071 121.007 121.223 -0.242 0.000 1.989 207 L HA -0.107 4.233 4.340 -0.000 0.000 0.211 207 L C 2.302 179.241 176.870 0.116 0.000 1.071 207 L CA 1.860 56.752 54.840 0.087 0.000 0.749 207 L CB -0.777 41.365 42.059 0.139 0.000 0.890 207 L HN 0.495 nan 8.230 nan 0.000 0.431 208 I N -0.955 119.654 120.570 0.064 0.000 2.394 208 I HA -0.276 3.894 4.170 -0.000 0.000 0.251 208 I C 1.819 178.010 176.117 0.125 0.000 1.136 208 I CA 1.246 62.624 61.300 0.131 0.000 1.425 208 I CB -0.200 37.892 38.000 0.153 0.000 1.079 208 I HN 0.349 nan 8.210 nan 0.000 0.425 209 D N 0.168 120.573 120.400 0.010 0.000 2.117 209 D HA -0.208 4.432 4.640 -0.000 0.000 0.197 209 D C 1.892 178.227 176.300 0.058 0.000 0.987 209 D CA 1.143 55.133 54.000 -0.017 0.000 0.829 209 D CB -0.244 40.456 40.800 -0.168 0.000 0.961 209 D HN 0.410 nan 8.370 nan 0.000 0.460 210 W N 0.861 122.174 121.300 0.022 0.000 2.355 210 W HA -0.035 4.625 4.660 -0.000 0.000 0.309 210 W C 2.393 178.907 176.519 -0.008 0.000 1.206 210 W CA 0.510 57.855 57.345 0.001 0.000 1.284 210 W CB -0.992 28.463 29.460 -0.009 0.000 1.145 210 W HN 0.085 nan 8.180 nan 0.000 0.502 211 M N -0.322 119.424 119.600 0.243 0.000 2.159 211 M HA -0.203 4.277 4.480 -0.000 0.000 0.263 211 M C 1.961 178.286 176.300 0.041 0.000 1.063 211 M CA 1.716 57.090 55.300 0.122 0.000 1.110 211 M CB -0.683 31.988 32.600 0.119 0.000 1.374 211 M HN -0.012 nan 8.290 nan 0.000 0.411 212 E N 0.510 120.723 120.200 0.022 0.000 2.150 212 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 212 E C 1.559 178.128 176.600 -0.052 0.000 0.985 212 E CA 1.037 57.375 56.400 -0.103 0.000 0.814 212 E CB 0.091 29.722 29.700 -0.115 0.000 0.752 212 E HN 0.481 nan 8.360 nan 0.000 0.466 213 A N 1.108 123.944 122.820 0.027 0.000 2.259 213 A HA -0.034 4.286 4.320 -0.000 0.000 0.208 213 A C 0.404 178.004 177.584 0.027 0.000 1.201 213 A CA 0.009 52.069 52.037 0.038 0.000 0.824 213 A CB -0.193 18.863 19.000 0.093 0.000 0.838 213 A HN 0.202 nan 8.150 nan 0.000 0.485 214 D N 0.546 120.953 120.400 0.011 0.000 2.586 214 D HA -0.034 4.606 4.640 -0.000 0.000 0.234 214 D C 0.850 177.144 176.300 -0.009 0.000 1.132 214 D CA 0.576 54.575 54.000 -0.001 0.000 0.860 214 D CB 0.681 41.472 40.800 -0.015 0.000 1.159 214 D HN 0.127 nan 8.370 nan 0.000 0.490 215 K N 2.672 123.067 120.400 -0.007 0.000 2.360 215 K HA 0.054 4.374 4.320 -0.000 0.000 0.196 215 K C 1.106 177.699 176.600 -0.011 0.000 1.049 215 K CA 0.260 56.543 56.287 -0.008 0.000 1.049 215 K CB 0.598 33.097 32.500 -0.002 0.000 0.881 215 K HN 0.426 nan 8.250 nan 0.000 0.542 216 V N -2.629 117.277 119.914 -0.013 0.000 3.214 216 V HA 0.483 4.603 4.120 -0.000 0.000 0.330 216 V C 0.887 176.973 176.094 -0.013 0.000 1.403 216 V CA 0.080 62.373 62.300 -0.011 0.000 1.143 216 V CB 0.333 32.151 31.823 -0.009 0.000 1.098 216 V HN 0.004 nan 8.190 nan 0.000 0.463 217 A N 0.282 123.091 122.820 -0.019 0.000 2.574 217 A HA 0.659 4.979 4.320 -0.000 0.000 0.283 217 A C 1.831 179.398 177.584 -0.028 0.000 1.270 217 A CA 0.522 52.545 52.037 -0.023 0.000 0.945 217 A CB -0.236 18.749 19.000 -0.026 0.000 1.127 217 A HN 0.643 nan 8.150 nan 0.000 0.522 218 G N 1.993 110.777 108.800 -0.026 0.000 2.440 218 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.218 218 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.218 218 G C -0.018 174.862 174.900 -0.032 0.000 1.154 218 G CA 1.395 46.477 45.100 -0.031 0.000 0.767 218 G HN 0.522 nan 8.290 nan 0.000 0.552 219 P HA 0.137 nan 4.420 nan 0.000 0.247 219 P C 0.835 178.116 177.300 -0.031 0.000 1.225 219 P CA 0.349 63.432 63.100 -0.027 0.000 0.768 219 P CB 0.141 31.829 31.700 -0.019 0.000 1.020 220 L N -1.251 119.951 121.223 -0.034 0.000 2.644 220 L HA 0.253 4.593 4.340 -0.000 0.000 0.187 220 L C 2.465 179.308 176.870 -0.045 0.000 1.767 220 L CA -0.714 54.103 54.840 -0.037 0.000 3.065 220 L CB -1.002 41.037 42.059 -0.033 0.000 2.923 220 L HN -0.274 nan 8.230 nan 0.000 0.799 221 L N -0.093 121.105 121.223 -0.042 0.000 2.127 221 L HA -0.162 4.178 4.340 -0.000 0.000 0.211 221 L C 2.765 179.594 176.870 -0.067 0.000 1.089 221 L CA 1.312 56.125 54.840 -0.045 0.000 0.757 221 L CB -0.509 41.539 42.059 -0.019 0.000 0.899 221 L HN 0.409 nan 8.230 nan 0.000 0.434 222 R N -0.083 120.380 120.500 -0.063 0.000 2.120 222 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 222 R C 2.386 178.638 176.300 -0.081 0.000 1.123 222 R CA 1.520 57.576 56.100 -0.074 0.000 0.975 222 R CB -0.360 29.903 30.300 -0.062 0.000 0.866 222 R HN 0.442 nan 8.270 nan 0.000 0.446 223 S N -0.575 115.082 115.700 -0.071 0.000 2.603 223 S HA 0.075 4.545 4.470 -0.000 0.000 0.229 223 S C 1.398 175.944 174.600 -0.089 0.000 0.972 223 S CA 0.664 58.822 58.200 -0.070 0.000 0.935 223 S CB 0.554 63.721 63.200 -0.055 0.000 0.769 223 S HN 0.321 nan 8.310 nan 0.000 0.536 224 A N -0.036 122.716 122.820 -0.114 0.000 2.551 224 A HA 0.548 4.868 4.320 -0.000 0.000 0.252 224 A C 0.210 177.653 177.584 -0.235 0.000 1.199 224 A CA -0.438 51.510 52.037 -0.148 0.000 0.972 224 A CB 0.080 19.003 19.000 -0.128 0.000 1.153 224 A HN 0.450 nan 8.150 nan 0.000 0.559 225 L N 2.312 123.395 121.223 -0.234 0.000 2.361 225 L HA 0.439 4.779 4.340 -0.000 0.000 0.278 225 L C -2.503 174.158 176.870 -0.348 0.000 1.113 225 L CA -1.647 52.984 54.840 -0.348 0.000 0.849 225 L CB 0.314 42.248 42.059 -0.207 0.000 1.155 225 L HN 0.007 nan 8.230 nan 0.000 0.452 226 P HA 0.247 nan 4.420 nan 0.000 0.272 226 P C -0.980 176.273 177.300 -0.078 0.000 1.223 226 P CA -0.418 62.480 63.100 -0.337 0.000 0.784 226 P CB 0.617 32.051 31.700 -0.444 0.000 0.923 227 A N 1.837 124.664 122.820 0.013 0.000 2.531 227 A HA 0.414 4.734 4.320 -0.000 0.000 0.236 227 A C 1.527 179.218 177.584 0.179 0.000 1.062 227 A CA 0.875 52.955 52.037 0.071 0.000 0.760 227 A CB -1.257 17.766 19.000 0.039 0.000 0.995 227 A HN 0.879 nan 8.150 nan 0.000 0.501 228 G N 0.459 109.350 108.800 0.151 0.000 2.284 228 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.230 228 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.230 228 G C 0.074 175.071 174.900 0.162 0.000 1.021 228 G CA 0.246 45.426 45.100 0.133 0.000 0.619 228 G HN 0.793 nan 8.290 nan 0.000 0.510 229 W N 0.583 121.853 121.300 -0.050 0.000 2.161 229 W HA 0.688 5.348 4.660 -0.000 0.000 0.344 229 W C 0.509 177.044 176.519 0.027 0.000 1.262 229 W CA -0.596 56.719 57.345 -0.050 0.000 1.270 229 W CB 0.176 29.563 29.460 -0.122 0.000 1.126 229 W HN 0.169 nan 8.180 nan 0.000 0.598 230 F N 3.478 123.509 119.950 0.135 0.000 2.458 230 F HA 0.720 5.247 4.527 -0.000 0.000 0.330 230 F C -0.860 175.005 175.800 0.109 0.000 1.082 230 F CA -1.307 56.740 58.000 0.080 0.000 0.995 230 F CB 0.778 39.791 39.000 0.022 0.000 1.170 230 F HN 0.180 nan 8.300 nan 0.000 0.478 231 I N 4.581 124.707 120.570 -0.740 0.000 2.710 231 I HA 0.642 4.812 4.170 -0.000 0.000 0.290 231 I C -1.931 173.816 176.117 -0.616 0.000 1.318 231 I CA -0.492 60.560 61.300 -0.412 0.000 1.045 231 I CB 1.679 39.601 38.000 -0.130 0.000 1.307 231 I HN 0.827 nan 8.210 nan 0.000 0.424 232 A N 5.641 128.296 122.820 -0.275 0.000 2.335 232 A HA 0.817 5.137 4.320 -0.000 0.000 0.304 232 A C -1.492 176.092 177.584 -0.001 0.000 1.118 232 A CA -0.367 51.600 52.037 -0.115 0.000 0.757 232 A CB 0.932 19.992 19.000 0.100 0.000 1.188 232 A HN 0.728 nan 8.150 nan 0.000 0.460 233 D N 0.879 121.273 120.400 -0.011 0.000 2.664 233 D HA 0.735 5.375 4.640 -0.000 0.000 0.292 233 D C -0.980 175.324 176.300 0.005 0.000 1.214 233 D CA -0.682 53.321 54.000 0.005 0.000 0.932 233 D CB 1.183 41.976 40.800 -0.012 0.000 1.420 233 D HN 0.290 nan 8.370 nan 0.000 0.471 234 K N -0.141 120.259 120.400 -0.001 0.000 2.588 234 K HA 0.523 4.843 4.320 -0.000 0.000 0.250 234 K C -1.213 175.380 176.600 -0.011 0.000 0.972 234 K CA -0.337 55.947 56.287 -0.006 0.000 0.821 234 K CB 1.532 34.032 32.500 -0.001 0.000 1.249 234 K HN 0.619 nan 8.250 nan 0.000 0.442 235 S N 1.381 117.076 115.700 -0.009 0.000 2.730 235 S HA 0.933 5.403 4.470 -0.000 0.000 0.284 235 S C 0.132 174.750 174.600 0.031 0.000 1.153 235 S CA -0.412 57.787 58.200 -0.002 0.000 0.995 235 S CB 1.654 64.851 63.200 -0.005 0.000 1.058 235 S HN 0.771 nan 8.310 nan 0.000 0.552 236 G N -1.037 107.797 108.800 0.057 0.000 2.733 236 G HA2 0.734 4.694 3.960 -0.000 0.000 0.297 236 G HA3 0.734 4.694 3.960 -0.000 0.000 0.297 236 G C -1.475 173.485 174.900 0.099 0.000 1.422 236 G CA -0.455 44.706 45.100 0.100 0.000 0.942 236 G HN 1.256 nan 8.290 nan 0.000 0.510 237 A N -0.171 122.707 122.820 0.096 0.000 2.488 237 A HA 1.000 5.320 4.320 -0.000 0.000 0.298 237 A C 0.122 177.759 177.584 0.088 0.000 1.044 237 A CA 0.152 52.240 52.037 0.085 0.000 0.693 237 A CB 1.802 20.838 19.000 0.059 0.000 1.272 237 A HN 2.040 nan 8.150 nan 0.000 0.402 238 G N 0.084 108.936 108.800 0.086 0.000 3.058 238 G HA2 0.621 4.581 3.960 -0.000 0.000 0.282 238 G HA3 0.621 4.581 3.960 -0.000 0.000 0.282 238 G C -1.061 173.876 174.900 0.062 0.000 1.248 238 G CA -0.515 44.630 45.100 0.075 0.000 0.822 238 G HN 0.591 nan 8.290 nan 0.000 0.579 239 E N 0.376 120.607 120.200 0.053 0.000 2.376 239 E HA 0.309 4.659 4.350 -0.000 0.000 0.254 239 E C 0.063 176.691 176.600 0.046 0.000 1.213 239 E CA -0.435 55.991 56.400 0.043 0.000 0.945 239 E CB 0.411 30.132 29.700 0.034 0.000 1.057 239 E HN 0.452 nan 8.360 nan 0.000 0.479 240 R N -0.370 120.153 120.500 0.039 0.000 3.422 240 R HA -0.197 4.143 4.340 -0.000 0.000 0.267 240 R C 0.805 177.137 176.300 0.054 0.000 1.074 240 R CA 0.859 56.983 56.100 0.040 0.000 0.718 240 R CB -2.796 27.526 30.300 0.036 0.000 1.157 240 R HN 1.009 nan 8.270 nan 0.000 0.440 241 G N -0.557 108.275 108.800 0.054 0.000 2.203 241 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.263 241 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.263 241 G C 0.166 175.116 174.900 0.084 0.000 1.012 241 G CA 0.645 45.782 45.100 0.062 0.000 0.749 241 G HN 0.473 nan 8.290 nan 0.000 0.512 242 S N -0.421 115.335 115.700 0.092 0.000 2.516 242 S HA 0.567 5.037 4.470 -0.000 0.000 0.282 242 S C 0.489 175.165 174.600 0.126 0.000 1.286 242 S CA 0.248 58.524 58.200 0.126 0.000 1.066 242 S CB 1.500 64.772 63.200 0.120 0.000 0.884 242 S HN 0.760 nan 8.310 nan 0.000 0.491 243 R N 1.017 121.607 120.500 0.151 0.000 2.707 243 R HA 0.729 5.069 4.340 -0.000 0.000 0.272 243 R C -0.465 175.923 176.300 0.146 0.000 1.011 243 R CA -0.087 56.085 56.100 0.120 0.000 0.893 243 R CB 1.653 31.998 30.300 0.074 0.000 1.233 243 R HN 0.820 nan 8.270 nan 0.000 0.464 244 G N 1.754 110.606 108.800 0.087 0.000 2.506 244 G HA2 0.561 4.521 3.960 -0.000 0.000 0.292 244 G HA3 0.561 4.521 3.960 -0.000 0.000 0.292 244 G C -1.886 172.933 174.900 -0.136 0.000 1.425 244 G CA -0.346 44.727 45.100 -0.045 0.000 0.788 244 G HN 0.678 nan 8.290 nan 0.000 0.490 245 I N -0.082 120.296 120.570 -0.319 0.000 2.785 245 I HA 0.610 4.780 4.170 -0.000 0.000 0.293 245 I C -1.420 174.547 176.117 -0.249 0.000 1.446 245 I CA -1.301 59.880 61.300 -0.198 0.000 1.028 245 I CB 2.094 40.032 38.000 -0.103 0.000 1.349 245 I HN 0.768 nan 8.210 nan 0.000 0.438 246 I N 4.355 124.847 120.570 -0.131 0.000 2.569 246 I HA 1.010 5.179 4.170 -0.000 0.000 0.296 246 I C -0.821 175.291 176.117 -0.008 0.000 1.028 246 I CA -0.396 60.858 61.300 -0.077 0.000 1.082 246 I CB 1.868 39.856 38.000 -0.020 0.000 1.264 246 I HN 0.660 nan 8.210 nan 0.000 0.429 247 A N 3.922 126.758 122.820 0.026 0.000 2.612 247 A HA 0.912 5.232 4.320 -0.000 0.000 0.293 247 A C -1.460 176.196 177.584 0.119 0.000 1.075 247 A CA -0.479 51.598 52.037 0.067 0.000 0.680 247 A CB 1.609 20.645 19.000 0.059 0.000 1.279 247 A HN 1.334 nan 8.150 nan 0.000 0.411 248 A N 0.985 123.905 122.820 0.166 0.000 2.319 248 A HA 0.783 5.103 4.320 -0.000 0.000 0.310 248 A C -0.518 177.264 177.584 0.329 0.000 1.152 248 A CA -0.231 51.947 52.037 0.235 0.000 0.783 248 A CB 0.191 19.339 19.000 0.245 0.000 1.184 248 A HN 2.162 nan 8.150 nan 0.000 0.474 249 L N 0.278 121.724 121.223 0.371 0.000 2.491 249 L HA 1.093 5.433 4.340 -0.000 0.000 0.254 249 L C -0.214 176.912 176.870 0.428 0.000 1.048 249 L CA -0.646 54.449 54.840 0.424 0.000 0.855 249 L CB 2.020 44.287 42.059 0.346 0.000 1.466 249 L HN 1.228 nan 8.230 nan 0.000 0.409 250 G N -0.084 108.871 108.800 0.257 0.000 2.368 250 G HA2 0.524 4.484 3.960 -0.000 0.000 0.293 250 G HA3 0.524 4.484 3.960 -0.000 0.000 0.293 250 G C -3.451 171.063 174.900 -0.644 0.000 1.467 250 G CA -0.641 44.345 45.100 -0.189 0.000 0.804 250 G HN 0.554 nan 8.290 nan 0.000 0.535 251 P HA 0.364 nan 4.420 nan 0.000 0.277 251 P C -0.671 176.193 177.300 -0.727 0.000 1.271 251 P CA 0.290 62.345 63.100 -1.742 0.000 0.795 251 P CB 0.609 31.195 31.700 -1.857 0.000 1.101 252 D N -0.911 119.159 120.400 -0.551 0.000 2.697 252 D HA -0.119 4.521 4.640 -0.000 0.000 0.238 252 D C 0.950 177.159 176.300 -0.151 0.000 1.152 252 D CA 1.278 55.122 54.000 -0.261 0.000 0.666 252 D CB -2.209 38.454 40.800 -0.227 0.000 1.037 252 D HN 0.812 nan 8.370 nan 0.000 0.423 253 G N -0.114 108.648 108.800 -0.064 0.000 2.337 253 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.290 253 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.290 253 G C 0.072 174.961 174.900 -0.018 0.000 1.003 253 G CA 0.996 46.136 45.100 0.067 0.000 0.825 253 G HN 0.562 nan 8.290 nan 0.000 0.509 254 K N 0.171 120.502 120.400 -0.115 0.000 2.501 254 K HA 0.410 4.730 4.320 -0.000 0.000 0.252 254 K C -2.850 173.626 176.600 -0.207 0.000 0.934 254 K CA -2.019 54.085 56.287 -0.305 0.000 0.797 254 K CB 3.344 35.709 32.500 -0.226 0.000 1.270 254 K HN -0.027 nan 8.250 nan 0.000 0.431 255 P HA 0.038 nan 4.420 nan 0.000 0.280 255 P C -0.165 177.163 177.300 0.046 0.000 1.244 255 P CA -0.154 62.960 63.100 0.024 0.000 0.784 255 P CB 1.291 33.012 31.700 0.034 0.000 0.913 256 S N 2.438 118.253 115.700 0.191 0.000 2.679 256 S HA 0.280 4.750 4.470 -0.000 0.000 0.258 256 S C 0.589 175.314 174.600 0.209 0.000 1.068 256 S CA -0.430 57.885 58.200 0.192 0.000 1.115 256 S CB 0.378 63.729 63.200 0.252 0.000 1.078 256 S HN 0.410 nan 8.310 nan 0.000 0.603 257 R N -0.094 120.584 120.500 0.297 0.000 2.774 257 R HA 0.645 4.985 4.340 -0.000 0.000 0.272 257 R C -1.692 174.720 176.300 0.186 0.000 1.000 257 R CA -0.661 55.544 56.100 0.175 0.000 0.906 257 R CB 1.641 31.970 30.300 0.048 0.000 1.227 257 R HN 0.152 nan 8.270 nan 0.000 0.468 258 I N 1.598 122.222 120.570 0.091 0.000 2.404 258 I HA 0.401 4.571 4.170 -0.000 0.000 0.293 258 I C -0.712 175.427 176.117 0.038 0.000 0.992 258 I CA -1.001 60.347 61.300 0.080 0.000 1.149 258 I CB 2.121 40.148 38.000 0.045 0.000 1.315 258 I HN 0.160 nan 8.210 nan 0.000 0.446 259 V N 7.127 127.077 119.914 0.060 0.000 2.540 259 V HA 0.482 4.602 4.120 -0.000 0.000 0.302 259 V C -0.429 175.656 176.094 -0.015 0.000 1.035 259 V CA -0.613 61.704 62.300 0.028 0.000 0.873 259 V CB 2.319 34.227 31.823 0.143 0.000 0.992 259 V HN 0.377 nan 8.190 nan 0.000 0.428 260 V N 6.460 126.325 119.914 -0.082 0.000 2.577 260 V HA 0.592 4.712 4.120 -0.000 0.000 0.303 260 V C -0.588 175.430 176.094 -0.126 0.000 1.042 260 V CA -0.361 61.858 62.300 -0.136 0.000 0.872 260 V CB 1.926 33.694 31.823 -0.092 0.000 0.998 260 V HN 0.706 nan 8.190 nan 0.000 0.423 261 I N 5.136 125.548 120.570 -0.264 0.000 2.534 261 I HA 0.565 4.735 4.170 -0.000 0.000 0.288 261 I C -1.404 174.449 176.117 -0.440 0.000 1.077 261 I CA -0.504 60.688 61.300 -0.180 0.000 1.051 261 I CB 2.133 40.110 38.000 -0.038 0.000 1.234 261 I HN 0.504 nan 8.210 nan 0.000 0.425 262 Y N 2.791 122.944 120.300 -0.245 0.000 2.553 262 Y HA 0.666 5.215 4.550 -0.000 0.000 0.347 262 Y C 0.099 175.783 175.900 -0.362 0.000 1.019 262 Y CA -0.739 57.165 58.100 -0.327 0.000 1.032 262 Y CB 2.673 40.813 38.460 -0.532 0.000 1.284 262 Y HN 0.422 nan 8.280 nan 0.000 0.466 263 T N 0.692 115.333 114.554 0.144 0.000 2.932 263 T HA 0.583 4.933 4.350 -0.000 0.000 0.318 263 T C -1.601 173.292 174.700 0.321 0.000 1.265 263 T CA -0.361 61.883 62.100 0.240 0.000 1.036 263 T CB 1.682 70.636 68.868 0.145 0.000 1.209 263 T HN 0.707 nan 8.240 nan 0.000 0.484 264 T N 1.242 115.998 114.554 0.337 0.000 2.942 264 T HA 0.603 4.953 4.350 -0.000 0.000 0.327 264 T C 0.719 175.504 174.700 0.141 0.000 1.360 264 T CA 0.975 63.205 62.100 0.216 0.000 1.055 264 T CB 0.815 69.806 68.868 0.204 0.000 1.261 264 T HN 1.837 nan 8.240 nan 0.000 0.485 265 G N 2.017 110.873 108.800 0.093 0.000 2.213 265 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.226 265 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.226 265 G C 0.417 175.353 174.900 0.060 0.000 0.992 265 G CA 0.456 45.593 45.100 0.063 0.000 0.632 265 G HN 1.214 nan 8.290 nan 0.000 0.511 266 S N -0.030 115.713 115.700 0.071 0.000 2.576 266 S HA 0.476 4.946 4.470 -0.000 0.000 0.276 266 S C 1.188 175.815 174.600 0.045 0.000 1.339 266 S CA 0.689 58.924 58.200 0.058 0.000 1.039 266 S CB 1.016 64.254 63.200 0.062 0.000 0.902 266 S HN 0.416 nan 8.310 nan 0.000 0.516 267 Q N 1.842 121.663 119.800 0.036 0.000 2.247 267 Q HA 0.305 4.645 4.340 -0.000 0.000 0.211 267 Q C 0.466 176.482 176.000 0.025 0.000 0.861 267 Q CA -0.292 55.528 55.803 0.029 0.000 0.949 267 Q CB 0.626 29.378 28.738 0.024 0.000 1.115 267 Q HN 0.764 nan 8.270 nan 0.000 0.507 268 A N 1.507 124.344 122.820 0.027 0.000 2.366 268 A HA 0.284 4.604 4.320 -0.000 0.000 0.249 268 A C 0.781 178.378 177.584 0.021 0.000 1.084 268 A CA -0.249 51.801 52.037 0.022 0.000 0.794 268 A CB 0.176 19.189 19.000 0.022 0.000 1.034 268 A HN 0.304 nan 8.150 nan 0.000 0.491 269 T N -0.469 114.095 114.554 0.016 0.000 2.680 269 T HA 0.162 4.512 4.350 -0.000 0.000 0.314 269 T C 1.069 175.778 174.700 0.015 0.000 1.045 269 T CA 0.704 62.812 62.100 0.014 0.000 1.025 269 T CB 0.110 68.984 68.868 0.009 0.000 1.000 269 T HN 0.615 nan 8.240 nan 0.000 0.535 270 M N 0.522 120.131 119.600 0.015 0.000 2.200 270 M HA -0.012 4.468 4.480 -0.000 0.000 0.265 270 M C 1.668 177.973 176.300 0.008 0.000 1.066 270 M CA 1.566 56.874 55.300 0.015 0.000 1.127 270 M CB -1.043 31.565 32.600 0.014 0.000 1.379 270 M HN 0.672 nan 8.290 nan 0.000 0.420 271 D N -0.140 120.263 120.400 0.004 0.000 2.123 271 D HA -0.203 4.437 4.640 -0.000 0.000 0.196 271 D C 1.890 178.188 176.300 -0.003 0.000 0.992 271 D CA 1.583 55.582 54.000 -0.001 0.000 0.833 271 D CB -0.222 40.577 40.800 -0.002 0.000 0.954 271 D HN 0.462 nan 8.370 nan 0.000 0.455 272 E N 1.151 121.351 120.200 0.000 0.000 2.051 272 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 272 E C 2.110 178.709 176.600 -0.002 0.000 0.991 272 E CA 1.007 57.406 56.400 -0.002 0.000 0.799 272 E CB 0.016 29.718 29.700 0.003 0.000 0.748 272 E HN 0.137 nan 8.360 nan 0.000 0.449 273 R N 0.046 120.550 120.500 0.006 0.000 2.081 273 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 273 R C 2.133 178.432 176.300 -0.002 0.000 1.131 273 R CA 1.433 57.538 56.100 0.010 0.000 0.960 273 R CB -0.376 29.938 30.300 0.023 0.000 0.856 273 R HN 0.223 nan 8.270 nan 0.000 0.436 274 N N 0.712 119.410 118.700 -0.004 0.000 2.058 274 N HA -0.150 4.590 4.740 -0.000 0.000 0.191 274 N C 1.735 177.231 175.510 -0.023 0.000 1.037 274 N CA 1.253 54.295 53.050 -0.013 0.000 0.848 274 N CB -0.317 38.163 38.487 -0.011 0.000 1.021 274 N HN 0.212 nan 8.380 nan 0.000 0.422 275 R N 0.757 121.243 120.500 -0.022 0.000 2.096 275 R HA -0.123 4.217 4.340 -0.000 0.000 0.240 275 R C 2.075 178.352 176.300 -0.038 0.000 1.139 275 R CA 1.255 57.338 56.100 -0.029 0.000 0.952 275 R CB -0.236 30.049 30.300 -0.024 0.000 0.854 275 R HN 0.340 nan 8.270 nan 0.000 0.436 276 Q N 0.422 120.201 119.800 -0.035 0.000 2.096 276 Q HA -0.127 4.213 4.340 -0.000 0.000 0.204 276 Q C 2.213 178.174 176.000 -0.065 0.000 0.982 276 Q CA 1.396 57.169 55.803 -0.049 0.000 0.850 276 Q CB -0.238 28.478 28.738 -0.037 0.000 0.901 276 Q HN 0.472 nan 8.270 nan 0.000 0.422 277 I N 0.368 120.907 120.570 -0.052 0.000 2.315 277 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 277 I C 2.281 178.360 176.117 -0.064 0.000 1.117 277 I CA 0.917 62.181 61.300 -0.060 0.000 1.404 277 I CB -0.392 37.582 38.000 -0.044 0.000 1.071 277 I HN 0.059 nan 8.210 nan 0.000 0.419 278 A N 0.528 123.314 122.820 -0.056 0.000 1.898 278 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 278 A C 2.195 179.738 177.584 -0.069 0.000 1.181 278 A CA 1.520 53.522 52.037 -0.059 0.000 0.620 278 A CB -0.518 18.451 19.000 -0.052 0.000 0.819 278 A HN 0.421 nan 8.150 nan 0.000 0.442 279 E N -0.375 119.782 120.200 -0.071 0.000 2.110 279 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 279 E C 1.817 178.359 176.600 -0.098 0.000 0.988 279 E CA 1.110 57.464 56.400 -0.077 0.000 0.804 279 E CB -0.264 29.392 29.700 -0.074 0.000 0.745 279 E HN 0.710 nan 8.360 nan 0.000 0.458 280 I N 0.679 121.172 120.570 -0.127 0.000 2.315 280 I HA -0.154 4.016 4.170 -0.000 0.000 0.248 280 I C 2.500 178.542 176.117 -0.125 0.000 1.117 280 I CA 1.016 62.202 61.300 -0.191 0.000 1.404 280 I CB -0.381 37.454 38.000 -0.274 0.000 1.071 280 I HN 0.142 nan 8.210 nan 0.000 0.419 281 G N 0.502 109.256 108.800 -0.075 0.000 2.402 281 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 281 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 281 G C 1.864 176.737 174.900 -0.045 0.000 1.162 281 G CA 0.713 45.794 45.100 -0.033 0.000 0.777 281 G HN 0.468 nan 8.290 nan 0.000 0.539 282 A N 0.423 123.203 122.820 -0.067 0.000 2.019 282 A HA 0.014 4.334 4.320 -0.000 0.000 0.219 282 A C 2.581 180.154 177.584 -0.019 0.000 1.164 282 A CA 2.287 54.282 52.037 -0.070 0.000 0.644 282 A CB -0.554 18.405 19.000 -0.069 0.000 0.805 282 A HN 0.424 nan 8.150 nan 0.000 0.449 283 S N -0.006 115.691 115.700 -0.004 0.000 2.348 283 S HA -0.082 4.388 4.470 -0.000 0.000 0.219 283 S C 1.984 176.683 174.600 0.165 0.000 1.033 283 S CA 1.239 59.475 58.200 0.060 0.000 0.974 283 S CB -0.416 62.747 63.200 -0.062 0.000 0.868 283 S HN 0.733 nan 8.310 nan 0.000 0.459 284 L N 0.993 122.286 121.223 0.116 0.000 2.353 284 L HA 0.107 4.447 4.340 -0.000 0.000 0.220 284 L C 1.801 178.898 176.870 0.379 0.000 1.133 284 L CA 1.486 56.464 54.840 0.229 0.000 0.798 284 L CB -1.724 40.484 42.059 0.249 0.000 0.922 284 L HN 0.406 nan 8.230 nan 0.000 0.445 285 I N 0.380 121.098 120.570 0.247 0.000 2.277 285 I HA -0.200 3.970 4.170 -0.000 0.000 0.243 285 I C 2.760 179.000 176.117 0.205 0.000 1.094 285 I CA 1.062 62.461 61.300 0.165 0.000 1.393 285 I CB -0.208 37.630 38.000 -0.269 0.000 1.078 285 I HN 0.275 nan 8.210 nan 0.000 0.417 286 K N 0.976 121.438 120.400 0.103 0.000 2.009 286 K HA -0.210 4.110 4.320 -0.000 0.000 0.210 286 K C 1.205 177.779 176.600 -0.044 0.000 1.049 286 K CA 1.746 58.024 56.287 -0.014 0.000 0.929 286 K CB -0.150 32.273 32.500 -0.128 0.000 0.714 286 K HN 0.368 nan 8.250 nan 0.000 0.440 287 H N -0.717 118.392 119.070 0.066 0.000 2.708 287 H HA 0.045 4.601 4.556 -0.000 0.000 0.309 287 H C -0.061 175.386 175.328 0.199 0.000 1.084 287 H CA -0.252 55.813 56.048 0.029 0.000 1.165 287 H CB -0.429 29.215 29.762 -0.197 0.000 1.388 287 H HN 0.274 nan 8.280 nan 0.000 0.553 288 W N 0.000 121.410 121.300 0.183 0.000 2.388 288 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 288 W CA 0.000 57.477 57.345 0.220 0.000 1.226 288 W CB 0.000 29.671 29.460 0.351 0.000 1.126 288 W HN 0.000 nan 8.180 nan 0.000 0.535