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 2b5r_1_B DATA FIRST_RESID 26 DATA SEQUENCE HPETLVKVKD AEDQLGARVG YIELDLNSGK ILESFRPEER FPMMSTFKVL DATA SEQUENCE LcGAVLSRID AGQEQLGRRI HYSQNDLVYN 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 0.000 175.288 175.328 -0.066 0.000 0.993 26 H CA 0.000 56.030 56.048 -0.030 0.000 1.023 26 H CB 0.000 29.720 29.762 -0.069 0.000 1.292 27 P HA -0.092 nan 4.420 nan 0.000 0.222 27 P C 1.216 178.532 177.300 0.027 0.000 1.147 27 P CA 0.842 63.896 63.100 -0.076 0.000 0.790 27 P CB 0.477 32.086 31.700 -0.152 0.000 0.780 28 E N -0.705 119.607 120.200 0.188 0.000 2.153 28 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 28 E C 1.768 178.326 176.600 -0.070 0.000 0.988 28 E CA 1.321 57.690 56.400 -0.052 0.000 0.811 28 E CB -0.942 28.455 29.700 -0.506 0.000 0.746 28 E HN 0.276 nan 8.360 nan 0.000 0.466 29 T N 1.649 116.185 114.554 -0.029 0.000 2.867 29 T HA -0.089 4.260 4.350 -0.000 0.000 0.268 29 T C 1.729 176.334 174.700 -0.157 0.000 1.057 29 T CA 0.475 62.541 62.100 -0.056 0.000 1.136 29 T CB 0.032 68.913 68.868 0.023 0.000 0.874 29 T HN 0.021 nan 8.240 nan 0.000 0.466 30 L N 1.031 122.194 121.223 -0.101 0.000 2.156 30 L HA 0.046 4.386 4.340 -0.000 0.000 0.208 30 L C 2.602 179.346 176.870 -0.210 0.000 1.095 30 L CA 0.991 55.730 54.840 -0.169 0.000 0.770 30 L CB -1.481 40.559 42.059 -0.032 0.000 0.914 30 L HN 0.179 nan 8.230 nan 0.000 0.439 31 V N 0.196 120.036 119.914 -0.123 0.000 2.332 31 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 31 V C 2.649 178.658 176.094 -0.143 0.000 1.055 31 V CA 1.865 64.099 62.300 -0.110 0.000 1.038 31 V CB -0.574 31.212 31.823 -0.062 0.000 0.651 31 V HN 0.363 nan 8.190 nan 0.000 0.450 32 K N 0.339 120.647 120.400 -0.152 0.000 2.097 32 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 32 K C 1.864 178.327 176.600 -0.228 0.000 1.050 32 K CA 1.480 57.672 56.287 -0.158 0.000 0.938 32 K CB -0.635 31.786 32.500 -0.132 0.000 0.718 32 K HN 0.256 nan 8.250 nan 0.000 0.442 33 V N 1.440 121.147 119.914 -0.345 0.000 2.343 33 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 33 V C 2.120 177.961 176.094 -0.422 0.000 1.051 33 V CA 1.947 63.986 62.300 -0.435 0.000 1.036 33 V CB -0.389 31.056 31.823 -0.631 0.000 0.654 33 V HN 0.353 nan 8.190 nan 0.000 0.451 34 K N -0.216 119.913 120.400 -0.452 0.000 2.097 34 K HA -0.233 4.086 4.320 -0.000 0.000 0.206 34 K C 1.943 178.458 176.600 -0.142 0.000 1.049 34 K CA 1.789 57.897 56.287 -0.299 0.000 0.933 34 K CB -0.307 32.067 32.500 -0.210 0.000 0.717 34 K HN 0.485 nan 8.250 nan 0.000 0.442 35 D N 0.685 121.007 120.400 -0.131 0.000 2.144 35 D HA -0.122 4.517 4.640 -0.000 0.000 0.199 35 D C 1.716 177.975 176.300 -0.067 0.000 0.984 35 D CA 1.261 55.214 54.000 -0.079 0.000 0.834 35 D CB 0.072 40.829 40.800 -0.072 0.000 0.955 35 D HN 0.183 nan 8.370 nan 0.000 0.465 36 A N 0.374 123.138 122.820 -0.094 0.000 1.930 36 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 36 A C 2.101 179.670 177.584 -0.026 0.000 1.175 36 A CA 1.367 53.366 52.037 -0.063 0.000 0.627 36 A CB -0.547 18.400 19.000 -0.087 0.000 0.815 36 A HN 0.304 nan 8.150 nan 0.000 0.443 37 E N -0.048 120.138 120.200 -0.025 0.000 2.110 37 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 37 E C 1.286 177.906 176.600 0.033 0.000 0.988 37 E CA 1.199 57.620 56.400 0.036 0.000 0.804 37 E CB -0.194 29.551 29.700 0.076 0.000 0.745 37 E HN 0.574 nan 8.360 nan 0.000 0.458 38 D N 0.660 121.067 120.400 0.011 0.000 2.084 38 D HA -0.136 4.504 4.640 -0.000 0.000 0.196 38 D C 2.065 178.372 176.300 0.011 0.000 0.985 38 D CA 0.857 54.865 54.000 0.013 0.000 0.826 38 D CB -0.206 40.594 40.800 0.001 0.000 0.978 38 D HN 0.067 nan 8.370 nan 0.000 0.456 39 Q N 0.231 120.031 119.800 0.000 0.000 2.124 39 Q HA -0.040 4.300 4.340 -0.000 0.000 0.202 39 Q C 2.469 178.477 176.000 0.012 0.000 0.977 39 Q CA 0.656 56.460 55.803 0.001 0.000 0.850 39 Q CB -0.292 28.441 28.738 -0.009 0.000 0.901 39 Q HN 0.396 nan 8.270 nan 0.000 0.429 40 L N -1.075 120.160 121.223 0.020 0.000 2.446 40 L HA 0.162 4.502 4.340 -0.000 0.000 0.219 40 L C 1.084 177.980 176.870 0.042 0.000 1.116 40 L CA 0.361 55.221 54.840 0.033 0.000 0.844 40 L CB -0.281 41.804 42.059 0.043 0.000 0.970 40 L HN 0.292 nan 8.230 nan 0.000 0.457 41 G N 1.049 109.874 108.800 0.042 0.000 2.305 41 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.287 41 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.287 41 G C 0.093 175.030 174.900 0.062 0.000 1.036 41 G CA 0.421 45.549 45.100 0.046 0.000 0.887 41 G HN 0.617 nan 8.290 nan 0.000 0.505 42 A N -1.089 121.780 122.820 0.082 0.000 2.610 42 A HA 0.860 5.180 4.320 -0.000 0.000 0.291 42 A C 0.087 177.764 177.584 0.155 0.000 1.086 42 A CA -0.703 51.399 52.037 0.109 0.000 0.677 42 A CB 1.006 20.075 19.000 0.115 0.000 1.278 42 A HN 0.502 nan 8.150 nan 0.000 0.414 43 R N -0.194 120.428 120.500 0.202 0.000 2.594 43 R HA 0.521 4.861 4.340 -0.000 0.000 0.272 43 R C -1.003 175.541 176.300 0.407 0.000 1.074 43 R CA -0.221 56.060 56.100 0.302 0.000 1.105 43 R CB 0.927 31.402 30.300 0.292 0.000 1.008 43 R HN 0.396 nan 8.270 nan 0.000 0.472 44 V N 1.146 121.294 119.914 0.389 0.000 2.588 44 V HA 0.475 4.595 4.120 -0.000 0.000 0.304 44 V C 0.237 176.502 176.094 0.285 0.000 1.042 44 V CA -0.828 61.613 62.300 0.235 0.000 0.877 44 V CB 2.070 33.963 31.823 0.117 0.000 0.996 44 V HN 0.960 nan 8.190 nan 0.000 0.425 45 G N 2.544 111.270 108.800 -0.122 0.000 2.388 45 G HA2 0.632 4.591 3.960 -0.000 0.000 0.330 45 G HA3 0.632 4.591 3.960 -0.000 0.000 0.330 45 G C -1.900 173.072 174.900 0.121 0.000 1.142 45 G CA -0.438 44.668 45.100 0.010 0.000 0.908 45 G HN 0.630 nan 8.290 nan 0.000 0.473 46 Y N 2.269 122.625 120.300 0.094 0.000 2.441 46 Y HA 0.641 5.191 4.550 -0.000 0.000 0.334 46 Y C -1.444 174.506 175.900 0.082 0.000 1.061 46 Y CA -1.577 56.560 58.100 0.063 0.000 1.032 46 Y CB 1.554 40.069 38.460 0.091 0.000 1.266 46 Y HN 0.394 nan 8.280 nan 0.000 0.441 47 I N 5.133 125.349 120.570 -0.589 0.000 2.686 47 I HA 0.366 4.536 4.170 -0.000 0.000 0.295 47 I C -0.972 174.663 176.117 -0.804 0.000 1.114 47 I CA -0.790 60.172 61.300 -0.563 0.000 1.038 47 I CB 2.195 40.064 38.000 -0.219 0.000 1.238 47 I HN 0.736 nan 8.210 nan 0.000 0.420 48 E N 5.667 125.508 120.200 -0.599 0.000 2.191 48 E HA 0.549 4.898 4.350 -0.000 0.000 0.263 48 E C -2.035 174.453 176.600 -0.186 0.000 0.881 48 E CA -0.632 55.576 56.400 -0.320 0.000 0.757 48 E CB 2.394 31.980 29.700 -0.189 0.000 1.147 48 E HN 0.458 nan 8.360 nan 0.000 0.414 49 L N 4.120 125.264 121.223 -0.131 0.000 2.362 49 L HA 0.388 4.728 4.340 -0.000 0.000 0.275 49 L C -0.932 175.886 176.870 -0.087 0.000 0.998 49 L CA -0.466 54.317 54.840 -0.095 0.000 0.820 49 L CB 1.934 43.953 42.059 -0.066 0.000 1.270 49 L HN 0.565 nan 8.230 nan 0.000 0.415 50 D N 2.426 122.774 120.400 -0.088 0.000 2.348 50 D HA 0.105 4.745 4.640 -0.000 0.000 0.253 50 D C 0.924 177.195 176.300 -0.050 0.000 1.161 50 D CA -0.141 53.809 54.000 -0.084 0.000 0.876 50 D CB 1.084 41.833 40.800 -0.085 0.000 1.160 50 D HN 0.567 nan 8.370 nan 0.000 0.459 51 L N 4.772 125.976 121.223 -0.032 0.000 2.093 51 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 51 L C 1.658 178.514 176.870 -0.024 0.000 1.085 51 L CA 1.598 56.428 54.840 -0.016 0.000 0.755 51 L CB -0.783 41.276 42.059 0.001 0.000 0.904 51 L HN 0.665 nan 8.230 nan 0.000 0.435 52 N N -1.239 117.443 118.700 -0.030 0.000 2.109 52 N HA -0.180 4.560 4.740 -0.000 0.000 0.188 52 N C 1.801 177.293 175.510 -0.031 0.000 1.034 52 N CA 1.605 54.636 53.050 -0.030 0.000 0.846 52 N CB 0.067 38.535 38.487 -0.032 0.000 1.010 52 N HN 0.529 nan 8.380 nan 0.000 0.425 53 S N -1.106 114.573 115.700 -0.035 0.000 2.458 53 S HA 0.204 4.674 4.470 -0.000 0.000 0.223 53 S C 1.480 176.060 174.600 -0.035 0.000 1.019 53 S CA 0.933 59.113 58.200 -0.034 0.000 0.937 53 S CB 0.158 63.336 63.200 -0.037 0.000 0.788 53 S HN 0.561 nan 8.310 nan 0.000 0.511 54 G N 1.027 109.805 108.800 -0.036 0.000 2.159 54 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.256 54 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.256 54 G C -0.116 174.760 174.900 -0.040 0.000 0.977 54 G CA 0.242 45.320 45.100 -0.036 0.000 0.652 54 G HN 0.603 nan 8.290 nan 0.000 0.531 55 K N 0.131 120.504 120.400 -0.045 0.000 2.205 55 K HA 0.538 4.857 4.320 -0.000 0.000 0.279 55 K C 0.884 177.451 176.600 -0.054 0.000 1.027 55 K CA -0.721 55.539 56.287 -0.046 0.000 0.932 55 K CB 1.156 33.629 32.500 -0.044 0.000 1.032 55 K HN 0.262 nan 8.250 nan 0.000 0.466 56 I N 5.090 125.630 120.570 -0.049 0.000 2.581 56 I HA -0.134 4.036 4.170 -0.000 0.000 0.285 56 I C 1.248 177.332 176.117 -0.055 0.000 1.129 56 I CA 0.218 61.484 61.300 -0.057 0.000 1.397 56 I CB 0.229 38.203 38.000 -0.043 0.000 1.399 56 I HN 0.563 nan 8.210 nan 0.000 0.537 57 L N 5.135 126.315 121.223 -0.072 0.000 2.202 57 L HA 0.155 4.494 4.340 -0.000 0.000 0.205 57 L C 0.591 177.446 176.870 -0.024 0.000 1.083 57 L CA 0.890 55.693 54.840 -0.062 0.000 0.790 57 L CB -0.150 41.852 42.059 -0.096 0.000 0.942 57 L HN 0.603 nan 8.230 nan 0.000 0.452 58 E N -0.293 119.893 120.200 -0.024 0.000 2.392 58 E HA 0.467 4.816 4.350 -0.000 0.000 0.279 58 E C -1.266 175.349 176.600 0.025 0.000 0.964 58 E CA -0.198 56.236 56.400 0.057 0.000 0.777 58 E CB 2.517 32.336 29.700 0.199 0.000 1.249 58 E HN 0.031 nan 8.360 nan 0.000 0.449 59 S N 0.458 116.243 115.700 0.142 0.000 2.570 59 S HA 0.805 5.275 4.470 -0.000 0.000 0.270 59 S C -1.336 173.476 174.600 0.353 0.000 1.149 59 S CA -0.826 57.470 58.200 0.159 0.000 0.837 59 S CB 1.540 64.774 63.200 0.057 0.000 1.124 59 S HN 0.368 nan 8.310 nan 0.000 0.465 60 F N 1.847 121.906 119.950 0.183 0.000 2.588 60 F HA 0.577 5.104 4.527 -0.000 0.000 0.318 60 F C 0.225 176.129 175.800 0.174 0.000 1.155 60 F CA -0.498 57.606 58.000 0.173 0.000 0.967 60 F CB 1.753 40.869 39.000 0.192 0.000 1.236 60 F HN 0.908 nan 8.300 nan 0.000 0.455 61 R N 3.602 124.011 120.500 -0.151 0.000 3.322 61 R HA -0.161 4.179 4.340 -0.000 0.000 0.253 61 R C -2.196 174.196 176.300 0.153 0.000 0.987 61 R CA 0.619 56.734 56.100 0.025 0.000 0.666 61 R CB -1.335 29.083 30.300 0.197 0.000 1.072 61 R HN 0.441 nan 8.270 nan 0.000 0.447 62 P HA -0.153 nan 4.420 nan 0.000 0.222 62 P C 0.265 177.625 177.300 0.100 0.000 1.147 62 P CA 1.268 64.426 63.100 0.096 0.000 0.790 62 P CB 0.276 32.002 31.700 0.045 0.000 0.780 63 E N -0.368 119.876 120.200 0.073 0.000 2.685 63 E HA 0.154 4.503 4.350 -0.000 0.000 0.208 63 E C -0.072 176.553 176.600 0.040 0.000 0.996 63 E CA -0.142 56.288 56.400 0.050 0.000 1.054 63 E CB 0.457 30.166 29.700 0.014 0.000 1.075 63 E HN 0.438 nan 8.360 nan 0.000 0.460 64 E N 1.175 121.426 120.200 0.086 0.000 2.242 64 E HA 0.337 4.686 4.350 -0.000 0.000 0.275 64 E C -0.216 176.352 176.600 -0.054 0.000 1.002 64 E CA -0.599 55.787 56.400 -0.023 0.000 0.841 64 E CB 1.640 31.296 29.700 -0.074 0.000 1.109 64 E HN -0.055 nan 8.360 nan 0.000 0.394 65 R N 1.782 122.156 120.500 -0.210 0.000 2.340 65 R HA 0.365 4.704 4.340 -0.000 0.000 0.300 65 R C -0.847 175.186 176.300 -0.445 0.000 1.069 65 R CA 0.001 55.988 56.100 -0.188 0.000 0.984 65 R CB 0.473 30.691 30.300 -0.136 0.000 1.003 65 R HN 0.326 nan 8.270 nan 0.000 0.459 66 F N 2.786 122.636 119.950 -0.166 0.000 2.576 66 F HA 0.379 4.906 4.527 -0.001 0.000 0.313 66 F C -1.997 173.628 175.800 -0.292 0.000 1.078 66 F CA -2.874 54.999 58.000 -0.211 0.000 0.921 66 F CB 1.880 40.704 39.000 -0.294 0.000 1.232 66 F HN 0.312 nan 8.300 nan 0.000 0.459 67 P HA 0.182 nan 4.420 nan 0.000 0.268 67 P C 0.461 177.719 177.300 -0.069 0.000 1.204 67 P CA 0.155 63.240 63.100 -0.024 0.000 0.768 67 P CB 0.608 32.336 31.700 0.046 0.000 0.842 68 M N 1.940 121.518 119.600 -0.037 0.000 2.254 68 M HA -0.086 4.393 4.480 -0.000 0.000 0.265 68 M C 0.890 177.337 176.300 0.245 0.000 1.066 68 M CA 1.359 56.710 55.300 0.085 0.000 1.123 68 M CB -0.490 32.198 32.600 0.146 0.000 1.388 68 M HN 0.439 nan 8.290 nan 0.000 0.425 69 M N -1.614 118.100 119.600 0.191 0.000 7.319 69 M HA -0.350 4.129 4.480 -0.000 0.000 0.097 69 M C 1.004 177.492 176.300 0.313 0.000 0.480 69 M CA 1.227 56.657 55.300 0.218 0.000 1.311 69 M CB -1.401 31.312 32.600 0.188 0.000 0.421 69 M HN -0.006 nan 8.290 nan 0.000 0.169 70 S N -0.158 115.667 115.700 0.208 0.000 2.555 70 S HA -0.052 4.418 4.470 -0.000 0.000 0.230 70 S C 1.598 176.224 174.600 0.043 0.000 0.978 70 S CA 1.249 59.515 58.200 0.110 0.000 0.934 70 S CB -0.714 62.502 63.200 0.025 0.000 0.766 70 S HN 0.790 nan 8.310 nan 0.000 0.533 71 T N 0.415 115.063 114.554 0.155 0.000 2.977 71 T HA -0.149 4.200 4.350 -0.000 0.000 0.271 71 T C 1.546 176.328 174.700 0.136 0.000 1.105 71 T CA 0.958 63.142 62.100 0.140 0.000 1.116 71 T CB -0.867 68.147 68.868 0.242 0.000 0.878 71 T HN 0.586 nan 8.240 nan 0.000 0.509 72 F N 1.815 121.812 119.950 0.079 0.000 2.408 72 F HA 0.237 4.764 4.527 -0.001 0.000 0.300 72 F C 1.876 177.691 175.800 0.025 0.000 1.090 72 F CA 0.325 58.355 58.000 0.050 0.000 1.427 72 F CB -0.487 38.523 39.000 0.017 0.000 1.070 72 F HN 0.051 nan 8.300 nan 0.000 0.549 73 K N 0.675 120.637 120.400 -0.730 0.000 2.283 73 K HA -0.020 4.299 4.320 -0.000 0.000 0.202 73 K C 2.008 178.420 176.600 -0.313 0.000 1.048 73 K CA 1.016 56.823 56.287 -0.799 0.000 0.948 73 K CB -0.190 31.905 32.500 -0.675 0.000 0.742 73 K HN 0.287 nan 8.250 nan 0.000 0.458 74 V N 1.686 121.518 119.914 -0.136 0.000 2.379 74 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 74 V C 2.077 178.197 176.094 0.043 0.000 1.044 74 V CA 1.434 63.729 62.300 -0.009 0.000 1.036 74 V CB -0.341 31.510 31.823 0.047 0.000 0.664 74 V HN 0.286 nan 8.190 nan 0.000 0.453 75 L N -0.722 120.547 121.223 0.077 0.000 2.046 75 L HA -0.184 4.155 4.340 -0.000 0.000 0.208 75 L C 2.512 179.437 176.870 0.093 0.000 1.077 75 L CA 1.250 56.182 54.840 0.153 0.000 0.747 75 L CB -0.748 41.444 42.059 0.221 0.000 0.896 75 L HN 0.351 nan 8.230 nan 0.000 0.432 76 L N 0.042 121.287 121.223 0.036 0.000 1.990 76 L HA -0.249 4.090 4.340 -0.000 0.000 0.213 76 L C 2.486 179.301 176.870 -0.092 0.000 1.072 76 L CA 1.971 56.794 54.840 -0.027 0.000 0.755 76 L CB -0.758 41.241 42.059 -0.100 0.000 0.889 76 L HN 0.254 nan 8.230 nan 0.000 0.432 77 c N -0.018 118.533 118.600 -0.081 0.000 2.446 77 c HA 0.071 4.641 4.570 -0.000 0.000 0.279 77 c C 2.754 176.875 174.090 0.052 0.000 1.366 77 c CA 0.246 56.556 56.329 -0.032 0.000 1.763 77 c CB -1.868 40.617 42.510 -0.043 0.000 1.929 77 c HN 0.783 nan 8.230 nan 0.000 0.509 78 G N 0.886 109.719 108.800 0.054 0.000 2.446 78 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.217 78 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.217 78 G C 1.880 176.705 174.900 -0.126 0.000 1.168 78 G CA 1.120 46.265 45.100 0.075 0.000 0.771 78 G HN 0.591 nan 8.290 nan 0.000 0.551 79 A N -0.011 122.538 122.820 -0.452 0.000 1.902 79 A HA 0.099 4.419 4.320 -0.000 0.000 0.217 79 A C 2.613 179.951 177.584 -0.410 0.000 1.181 79 A CA 1.805 53.266 52.037 -0.961 0.000 0.623 79 A CB -0.603 17.773 19.000 -1.040 0.000 0.818 79 A HN 0.271 nan 8.150 nan 0.000 0.443 80 V N 0.111 119.903 119.914 -0.203 0.000 2.343 80 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 80 V C 2.542 178.620 176.094 -0.026 0.000 1.051 80 V CA 2.000 64.247 62.300 -0.088 0.000 1.036 80 V CB -0.754 31.043 31.823 -0.043 0.000 0.654 80 V HN 0.571 nan 8.190 nan 0.000 0.451 81 L N 0.713 121.947 121.223 0.018 0.000 2.141 81 L HA -0.140 4.199 4.340 -0.000 0.000 0.209 81 L C 2.743 179.632 176.870 0.032 0.000 1.094 81 L CA 1.659 56.534 54.840 0.058 0.000 0.763 81 L CB -0.665 41.449 42.059 0.091 0.000 0.908 81 L HN 0.570 nan 8.230 nan 0.000 0.437 82 S N 0.011 115.715 115.700 0.007 0.000 2.382 82 S HA -0.207 4.262 4.470 -0.000 0.000 0.228 82 S C 2.080 176.701 174.600 0.034 0.000 1.027 82 S CA 0.844 59.078 58.200 0.058 0.000 0.991 82 S CB -0.320 62.968 63.200 0.146 0.000 0.823 82 S HN 0.380 nan 8.310 nan 0.000 0.469 83 R N 0.563 121.057 120.500 -0.010 0.000 2.092 83 R HA 0.194 4.534 4.340 -0.000 0.000 0.231 83 R C 2.326 178.636 176.300 0.018 0.000 1.119 83 R CA 1.520 57.623 56.100 0.004 0.000 0.970 83 R CB -0.536 29.753 30.300 -0.018 0.000 0.864 83 R HN 0.476 nan 8.270 nan 0.000 0.440 84 I N 0.971 121.553 120.570 0.021 0.000 2.252 84 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 84 I C 1.525 177.658 176.117 0.026 0.000 1.102 84 I CA 1.185 62.502 61.300 0.027 0.000 1.385 84 I CB -0.316 37.707 38.000 0.037 0.000 1.064 84 I HN 0.076 nan 8.210 nan 0.000 0.414 85 D N 1.327 121.745 120.400 0.030 0.000 2.133 85 D HA -0.182 4.458 4.640 -0.000 0.000 0.195 85 D C 2.050 178.368 176.300 0.031 0.000 0.997 85 D CA 1.673 55.691 54.000 0.030 0.000 0.840 85 D CB -0.156 40.669 40.800 0.041 0.000 0.947 85 D HN 0.366 nan 8.370 nan 0.000 0.452 86 A N -0.390 122.451 122.820 0.035 0.000 2.238 86 A HA 0.381 4.701 4.320 -0.000 0.000 0.208 86 A C 1.653 179.253 177.584 0.028 0.000 1.177 86 A CA 0.982 53.039 52.037 0.034 0.000 0.804 86 A CB -0.400 18.625 19.000 0.042 0.000 0.823 86 A HN 0.256 nan 8.150 nan 0.000 0.482 87 G N -0.716 108.099 108.800 0.024 0.000 2.221 87 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.265 87 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.265 87 G C 0.393 175.306 174.900 0.022 0.000 1.041 87 G CA 0.691 45.803 45.100 0.021 0.000 0.807 87 G HN 0.648 nan 8.290 nan 0.000 0.502 88 Q N -1.177 118.636 119.800 0.022 0.000 2.247 88 Q HA 0.420 4.760 4.340 -0.000 0.000 0.211 88 Q C 0.600 176.612 176.000 0.020 0.000 0.861 88 Q CA 0.704 56.520 55.803 0.021 0.000 0.949 88 Q CB 1.001 29.752 28.738 0.022 0.000 1.115 88 Q HN 0.529 nan 8.270 nan 0.000 0.507 89 E N 0.196 120.408 120.200 0.020 0.000 2.390 89 E HA 0.283 4.633 4.350 -0.000 0.000 0.280 89 E C -1.842 174.773 176.600 0.026 0.000 0.992 89 E CA -0.441 55.972 56.400 0.021 0.000 0.790 89 E CB 1.369 31.079 29.700 0.017 0.000 1.248 89 E HN -0.120 nan 8.360 nan 0.000 0.447 90 Q N 2.043 121.859 119.800 0.028 0.000 2.397 90 Q HA 0.476 4.816 4.340 -0.000 0.000 0.275 90 Q C 0.360 176.385 176.000 0.040 0.000 1.090 90 Q CA -0.540 55.282 55.803 0.031 0.000 0.809 90 Q CB 1.895 30.649 28.738 0.026 0.000 1.362 90 Q HN 0.635 nan 8.270 nan 0.000 0.431 91 L N 0.377 121.631 121.223 0.052 0.000 2.079 91 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 91 L C 1.633 178.535 176.870 0.054 0.000 1.081 91 L CA 1.742 56.628 54.840 0.077 0.000 0.752 91 L CB -0.219 41.896 42.059 0.093 0.000 0.896 91 L HN 0.957 nan 8.230 nan 0.000 0.433 92 G N -0.813 108.009 108.800 0.037 0.000 2.920 92 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.208 92 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.208 92 G C 0.817 175.724 174.900 0.012 0.000 1.159 92 G CA -0.424 44.690 45.100 0.023 0.000 0.784 92 G HN 0.155 nan 8.290 nan 0.000 0.535 93 R N 0.835 121.343 120.500 0.014 0.000 2.449 93 R HA 0.186 4.526 4.340 -0.000 0.000 0.296 93 R C 0.049 176.341 176.300 -0.014 0.000 1.047 93 R CA -0.480 55.625 56.100 0.009 0.000 1.018 93 R CB 0.299 30.609 30.300 0.017 0.000 0.962 93 R HN 0.139 nan 8.270 nan 0.000 0.428 94 R N 5.218 125.699 120.500 -0.031 0.000 2.254 94 R HA 0.205 4.545 4.340 -0.000 0.000 0.318 94 R C -0.519 175.700 176.300 -0.135 0.000 1.031 94 R CA -0.573 55.457 56.100 -0.117 0.000 0.905 94 R CB 0.640 30.832 30.300 -0.179 0.000 1.050 94 R HN 0.459 nan 8.270 nan 0.000 0.456 95 I N 5.411 125.904 120.570 -0.128 0.000 2.312 95 I HA 0.201 4.370 4.170 -0.000 0.000 0.290 95 I C -0.063 176.012 176.117 -0.070 0.000 1.008 95 I CA -0.546 60.739 61.300 -0.024 0.000 1.226 95 I CB 1.175 39.214 38.000 0.064 0.000 1.371 95 I HN 0.586 nan 8.210 nan 0.000 0.468 96 H N 7.542 126.670 119.070 0.097 0.000 2.685 96 H HA 0.289 4.845 4.556 -0.001 0.000 0.286 96 H C -0.449 174.912 175.328 0.055 0.000 1.102 96 H CA -0.200 55.855 56.048 0.013 0.000 1.254 96 H CB 0.596 30.346 29.762 -0.020 0.000 1.397 96 H HN 0.502 nan 8.280 nan 0.000 0.473 97 Y N 0.925 121.282 120.300 0.094 0.000 2.618 97 Y HA 0.635 5.185 4.550 -0.001 0.000 0.326 97 Y C 0.299 176.238 175.900 0.064 0.000 1.168 97 Y CA -1.213 56.925 58.100 0.064 0.000 1.269 97 Y CB 0.854 39.336 38.460 0.037 0.000 1.388 97 Y HN 0.419 nan 8.280 nan 0.000 0.528 98 S N -1.027 114.791 115.700 0.198 0.000 2.720 98 S HA 0.283 4.753 4.470 -0.000 0.000 0.287 98 S C 0.171 174.854 174.600 0.139 0.000 1.168 98 S CA -0.807 57.445 58.200 0.088 0.000 0.832 98 S CB 1.645 64.877 63.200 0.054 0.000 1.166 98 S HN 0.636 nan 8.310 nan 0.000 0.493 99 Q N 0.960 120.807 119.800 0.079 0.000 2.181 99 Q HA -0.049 4.291 4.340 -0.000 0.000 0.205 99 Q C 1.738 177.780 176.000 0.070 0.000 0.980 99 Q CA 2.063 57.912 55.803 0.077 0.000 0.862 99 Q CB -0.635 28.131 28.738 0.045 0.000 0.905 99 Q HN 0.759 nan 8.270 nan 0.000 0.429 100 N N 0.136 118.868 118.700 0.053 0.000 2.364 100 N HA -0.129 4.611 4.740 -0.000 0.000 0.183 100 N C 0.364 175.888 175.510 0.024 0.000 1.022 100 N CA 1.053 54.120 53.050 0.028 0.000 0.883 100 N CB 0.079 38.573 38.487 0.012 0.000 0.965 100 N HN 0.198 nan 8.380 nan 0.000 0.438 101 D N -0.553 119.884 120.400 0.060 0.000 2.350 101 D HA 0.008 4.648 4.640 -0.000 0.000 0.213 101 D C -0.086 176.229 176.300 0.026 0.000 1.031 101 D CA 0.025 54.047 54.000 0.037 0.000 0.861 101 D CB 0.468 41.318 40.800 0.084 0.000 0.926 101 D HN 0.204 nan 8.370 nan 0.000 0.520 102 L N 2.155 123.415 121.223 0.061 0.000 2.367 102 L HA 0.182 4.521 4.340 -0.000 0.000 0.275 102 L C 0.530 177.422 176.870 0.037 0.000 1.129 102 L CA -0.051 54.822 54.840 0.054 0.000 0.839 102 L CB 1.237 43.351 42.059 0.092 0.000 1.133 102 L HN -0.159 nan 8.230 nan 0.000 0.453 103 V N 2.073 121.994 119.914 0.012 0.000 3.019 103 V HA 0.519 4.639 4.120 -0.000 0.000 0.317 103 V C -0.337 175.777 176.094 0.032 0.000 1.094 103 V CA -1.109 61.194 62.300 0.004 0.000 1.000 103 V CB 1.456 33.224 31.823 -0.092 0.000 1.060 103 V HN 0.638 nan 8.190 nan 0.000 0.443 104 Y N 0.953 121.268 120.300 0.027 0.000 2.385 104 Y HA 0.466 5.016 4.550 -0.000 0.000 0.346 104 Y C 0.665 176.581 175.900 0.027 0.000 1.270 104 Y CA -0.285 57.830 58.100 0.025 0.000 1.472 104 Y CB -0.207 38.267 38.460 0.023 0.000 1.354 104 Y HN 0.809 nan 8.280 nan 0.000 0.611 105 N N 0.107 118.922 118.700 0.192 0.000 2.753 105 N HA -0.187 4.553 4.740 -0.000 0.000 0.252 105 N C -1.161 174.366 175.510 0.027 0.000 1.071 105 N CA 0.906 54.011 53.050 0.092 0.000 0.690 105 N CB -1.557 36.969 38.487 0.065 0.000 0.906 105 N HN 0.631 nan 8.380 nan 0.000 0.552 106 S N -0.030 115.694 115.700 0.040 0.000 2.300 106 S HA 0.227 4.697 4.470 -0.000 0.000 0.172 106 S C -1.317 173.301 174.600 0.029 0.000 1.484 106 S CA -0.673 57.537 58.200 0.017 0.000 1.265 106 S CB 1.735 64.944 63.200 0.014 0.000 1.313 106 S HN 0.181 nan 8.310 nan 0.000 0.387 107 P HA -0.041 nan 4.420 nan 0.000 0.218 107 P C 1.231 178.549 177.300 0.030 0.000 1.149 107 P CA 0.847 63.962 63.100 0.025 0.000 0.817 107 P CB 0.171 31.883 31.700 0.019 0.000 0.785 108 V N 0.505 120.441 119.914 0.037 0.000 2.492 108 V HA -0.103 4.017 4.120 -0.000 0.000 0.241 108 V C 2.822 179.005 176.094 0.148 0.000 1.041 108 V CA 2.337 64.685 62.300 0.079 0.000 1.057 108 V CB -1.872 29.990 31.823 0.064 0.000 0.711 108 V HN 0.225 nan 8.190 nan 0.000 0.468 109 T N 0.510 115.128 114.554 0.107 0.000 2.915 109 T HA -0.186 4.164 4.350 -0.000 0.000 0.269 109 T C 1.660 176.506 174.700 0.243 0.000 1.071 109 T CA 1.517 63.722 62.100 0.176 0.000 1.132 109 T CB -0.346 68.481 68.868 -0.067 0.000 0.878 109 T HN 0.655 nan 8.240 nan 0.000 0.479 110 E N 1.917 122.193 120.200 0.127 0.000 2.204 110 E HA -0.099 4.251 4.350 -0.000 0.000 0.195 110 E C 2.115 178.743 176.600 0.046 0.000 0.990 110 E CA 1.098 57.560 56.400 0.103 0.000 0.821 110 E CB -0.387 29.350 29.700 0.061 0.000 0.750 110 E HN 0.470 nan 8.360 nan 0.000 0.477 111 K N -0.478 119.908 120.400 -0.025 0.000 2.365 111 K HA -0.084 4.236 4.320 -0.000 0.000 0.199 111 K C 0.514 176.885 176.600 -0.383 0.000 1.045 111 K CA 0.891 57.046 56.287 -0.219 0.000 0.962 111 K CB 0.064 32.378 32.500 -0.309 0.000 0.759 111 K HN 0.365 nan 8.250 nan 0.000 0.469 112 H N -0.050 119.073 119.070 0.090 0.000 2.475 112 H HA 0.105 4.661 4.556 -0.000 0.000 0.276 112 H C 1.268 176.501 175.328 -0.157 0.000 1.126 112 H CA -0.095 55.971 56.048 0.031 0.000 1.023 112 H CB 0.376 30.204 29.762 0.109 0.000 1.669 112 H HN 0.090 nan 8.280 nan 0.000 0.573 113 L N 0.689 121.872 121.223 -0.067 0.000 2.131 113 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 113 L C 2.715 179.479 176.870 -0.176 0.000 1.092 113 L CA 1.870 56.572 54.840 -0.229 0.000 0.759 113 L CB -0.332 41.685 42.059 -0.070 0.000 0.903 113 L HN 0.330 nan 8.230 nan 0.000 0.435 114 T N -3.127 111.386 114.554 -0.068 0.000 2.812 114 T HA -0.158 4.192 4.350 -0.000 0.000 0.264 114 T C 1.390 176.094 174.700 0.006 0.000 1.042 114 T CA 1.302 63.385 62.100 -0.028 0.000 1.140 114 T CB -0.235 68.629 68.868 -0.007 0.000 0.870 114 T HN 0.508 nan 8.240 nan 0.000 0.445 115 D N 0.524 120.948 120.400 0.039 0.000 2.449 115 D HA 0.320 4.960 4.640 -0.000 0.000 0.210 115 D C 1.239 177.543 176.300 0.007 0.000 1.094 115 D CA 0.449 54.498 54.000 0.081 0.000 0.846 115 D CB -0.080 40.792 40.800 0.120 0.000 1.003 115 D HN 0.742 nan 8.370 nan 0.000 0.504 116 G N 0.570 109.303 108.800 -0.111 0.000 2.796 116 G HA2 -0.084 3.875 3.960 -0.000 0.000 0.571 116 G HA3 -0.084 3.875 3.960 -0.000 0.000 0.571 116 G C -0.825 174.002 174.900 -0.121 0.000 1.370 116 G CA -0.170 44.785 45.100 -0.241 0.000 0.856 116 G HN 0.221 nan 8.290 nan 0.000 0.538 117 M N 0.252 119.834 119.600 -0.029 0.000 2.593 117 M HA 0.546 5.026 4.480 -0.000 0.000 0.290 117 M C 0.660 176.905 176.300 -0.091 0.000 1.244 117 M CA -0.395 54.842 55.300 -0.105 0.000 0.857 117 M CB 2.686 35.261 32.600 -0.042 0.000 1.738 117 M HN 1.106 nan 8.290 nan 0.000 0.461 118 T N -1.473 113.025 114.554 -0.094 0.000 2.874 118 T HA 0.348 4.698 4.350 -0.000 0.000 0.281 118 T C 1.076 175.748 174.700 -0.047 0.000 0.994 118 T CA -0.917 61.148 62.100 -0.058 0.000 1.015 118 T CB 0.951 69.799 68.868 -0.032 0.000 1.028 118 T HN 0.396 nan 8.240 nan 0.000 0.523 119 V N 1.311 121.210 119.914 -0.025 0.000 2.282 119 V HA -0.215 3.904 4.120 -0.000 0.000 0.249 119 V C 3.014 179.091 176.094 -0.029 0.000 1.057 119 V CA 2.430 64.713 62.300 -0.027 0.000 1.032 119 V CB -1.035 30.791 31.823 0.006 0.000 0.645 119 V HN 0.965 nan 8.190 nan 0.000 0.447 120 R N 0.071 120.603 120.500 0.054 0.000 2.096 120 R HA -0.246 4.094 4.340 -0.000 0.000 0.240 120 R C 2.289 178.599 176.300 0.017 0.000 1.139 120 R CA 2.355 58.551 56.100 0.159 0.000 0.952 120 R CB -0.298 30.123 30.300 0.202 0.000 0.854 120 R HN 0.657 nan 8.270 nan 0.000 0.436 121 E N 0.282 120.466 120.200 -0.026 0.000 2.110 121 E HA -0.182 4.167 4.350 -0.000 0.000 0.193 121 E C 2.117 178.620 176.600 -0.161 0.000 0.988 121 E CA 1.295 57.649 56.400 -0.077 0.000 0.804 121 E CB -0.067 29.580 29.700 -0.087 0.000 0.745 121 E HN 0.384 nan 8.360 nan 0.000 0.458 122 L N 0.132 121.250 121.223 -0.176 0.000 2.056 122 L HA -0.189 4.151 4.340 -0.000 0.000 0.207 122 L C 2.558 179.222 176.870 -0.342 0.000 1.078 122 L CA 0.679 55.391 54.840 -0.214 0.000 0.749 122 L CB -0.332 41.622 42.059 -0.174 0.000 0.901 122 L HN 0.292 nan 8.230 nan 0.000 0.433 123 c N -1.220 117.079 118.600 -0.501 0.000 2.425 123 c HA -0.172 4.398 4.570 -0.000 0.000 0.277 123 c C 3.362 176.817 174.090 -1.057 0.000 1.280 123 c CA 1.361 57.158 56.329 -0.886 0.000 1.744 123 c CB -0.566 41.063 42.510 -1.469 0.000 1.989 123 c HN 0.575 nan 8.230 nan 0.000 0.491 124 S N 0.449 115.579 115.700 -0.950 0.000 2.368 124 S HA -0.139 4.331 4.470 -0.000 0.000 0.225 124 S C 2.013 176.416 174.600 -0.329 0.000 1.030 124 S CA 1.735 59.564 58.200 -0.618 0.000 0.999 124 S CB -0.273 62.805 63.200 -0.204 0.000 0.844 124 S HN 0.624 nan 8.310 nan 0.000 0.459 125 A N 1.198 123.861 122.820 -0.261 0.000 1.898 125 A HA 0.300 4.620 4.320 -0.000 0.000 0.216 125 A C 2.463 179.938 177.584 -0.181 0.000 1.181 125 A CA 1.693 53.633 52.037 -0.163 0.000 0.620 125 A CB -1.356 17.576 19.000 -0.113 0.000 0.819 125 A HN 0.733 nan 8.150 nan 0.000 0.442 126 A N -0.037 122.635 122.820 -0.246 0.000 1.877 126 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 126 A C 2.144 179.588 177.584 -0.233 0.000 1.186 126 A CA 1.677 53.568 52.037 -0.245 0.000 0.620 126 A CB -0.555 18.263 19.000 -0.303 0.000 0.822 126 A HN 0.491 nan 8.150 nan 0.000 0.443 127 I N -0.411 120.000 120.570 -0.266 0.000 2.277 127 I HA -0.146 4.024 4.170 -0.000 0.000 0.243 127 I C 2.684 178.740 176.117 -0.101 0.000 1.094 127 I CA 1.737 62.931 61.300 -0.175 0.000 1.393 127 I CB -0.291 37.623 38.000 -0.143 0.000 1.078 127 I HN 0.536 nan 8.210 nan 0.000 0.417 128 T N -2.266 112.229 114.554 -0.098 0.000 3.067 128 T HA 0.099 4.448 4.350 -0.000 0.000 0.257 128 T C 1.400 176.076 174.700 -0.041 0.000 1.105 128 T CA 0.420 62.495 62.100 -0.042 0.000 1.104 128 T CB 0.304 69.165 68.868 -0.011 0.000 0.925 128 T HN 0.061 nan 8.240 nan 0.000 0.498 129 M N 0.396 119.960 119.600 -0.059 0.000 2.289 129 M HA 0.393 4.872 4.480 -0.000 0.000 0.335 129 M C 0.608 176.882 176.300 -0.044 0.000 0.961 129 M CA 0.008 55.283 55.300 -0.041 0.000 1.018 129 M CB 0.091 32.671 32.600 -0.034 0.000 1.678 129 M HN 0.242 nan 8.290 nan 0.000 0.589 130 S N 2.318 117.977 115.700 -0.068 0.000 3.641 130 S HA -0.131 4.338 4.470 -0.000 0.000 0.346 130 S C 0.182 174.747 174.600 -0.059 0.000 1.074 130 S CA 0.680 58.841 58.200 -0.066 0.000 1.026 130 S CB -1.420 61.762 63.200 -0.030 0.000 0.908 130 S HN 0.627 nan 8.310 nan 0.000 0.479 131 D N 0.832 121.186 120.400 -0.077 0.000 2.358 131 D HA 0.134 4.773 4.640 -0.000 0.000 0.258 131 D C 1.140 177.396 176.300 -0.074 0.000 1.223 131 D CA 0.134 54.095 54.000 -0.065 0.000 0.886 131 D CB 0.092 40.848 40.800 -0.073 0.000 1.120 131 D HN 0.528 nan 8.370 nan 0.000 0.482 132 N N 1.682 120.349 118.700 -0.056 0.000 2.142 132 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 132 N C 1.412 176.897 175.510 -0.042 0.000 1.023 132 N CA 1.018 54.040 53.050 -0.046 0.000 0.852 132 N CB 0.292 38.725 38.487 -0.090 0.000 0.998 132 N HN 0.378 nan 8.380 nan 0.000 0.424 133 T N 0.710 115.222 114.554 -0.069 0.000 2.788 133 T HA -0.087 4.262 4.350 -0.000 0.000 0.268 133 T C 2.041 176.656 174.700 -0.143 0.000 1.044 133 T CA 1.088 63.129 62.100 -0.099 0.000 1.139 133 T CB -0.281 68.507 68.868 -0.134 0.000 0.867 133 T HN 0.303 nan 8.240 nan 0.000 0.454 134 A N 1.589 124.315 122.820 -0.156 0.000 1.908 134 A HA 0.056 4.376 4.320 -0.000 0.000 0.218 134 A C 2.653 180.160 177.584 -0.129 0.000 1.181 134 A CA 1.978 53.908 52.037 -0.178 0.000 0.627 134 A CB -1.157 17.739 19.000 -0.173 0.000 0.818 134 A HN 0.517 nan 8.150 nan 0.000 0.445 135 A N 0.031 122.795 122.820 -0.092 0.000 1.902 135 A HA -0.203 4.116 4.320 -0.000 0.000 0.217 135 A C 1.939 179.572 177.584 0.081 0.000 1.181 135 A CA 1.922 53.931 52.037 -0.045 0.000 0.623 135 A CB -0.663 18.318 19.000 -0.032 0.000 0.818 135 A HN 0.536 nan 8.150 nan 0.000 0.443 136 N N 0.133 118.908 118.700 0.125 0.000 2.120 136 N HA -0.094 4.645 4.740 -0.000 0.000 0.188 136 N C 1.603 177.248 175.510 0.224 0.000 1.024 136 N CA 1.347 54.562 53.050 0.275 0.000 0.852 136 N CB -0.507 38.123 38.487 0.238 0.000 1.003 136 N HN 0.513 nan 8.380 nan 0.000 0.424 137 L N 0.238 121.488 121.223 0.045 0.000 2.083 137 L HA -0.091 4.248 4.340 -0.000 0.000 0.209 137 L C 2.095 178.984 176.870 0.033 0.000 1.083 137 L CA 0.710 55.557 54.840 0.011 0.000 0.752 137 L CB -0.360 41.623 42.059 -0.127 0.000 0.899 137 L HN 0.142 nan 8.230 nan 0.000 0.433 138 L N -0.739 120.479 121.223 -0.008 0.000 2.093 138 L HA -0.223 4.116 4.340 -0.000 0.000 0.208 138 L C 2.481 179.355 176.870 0.007 0.000 1.085 138 L CA 1.038 55.863 54.840 -0.025 0.000 0.755 138 L CB -0.367 41.641 42.059 -0.086 0.000 0.904 138 L HN 0.248 nan 8.230 nan 0.000 0.435 139 L N -0.803 120.443 121.223 0.040 0.000 2.046 139 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 139 L C 2.616 179.514 176.870 0.047 0.000 1.077 139 L CA 1.486 56.292 54.840 -0.056 0.000 0.747 139 L CB -0.703 41.175 42.059 -0.302 0.000 0.896 139 L HN 0.270 nan 8.230 nan 0.000 0.432 140 T N -1.287 113.424 114.554 0.262 0.000 2.720 140 T HA -0.216 4.134 4.350 -0.000 0.000 0.268 140 T C 1.873 176.649 174.700 0.126 0.000 1.037 140 T CA 1.973 64.238 62.100 0.275 0.000 1.144 140 T CB -0.438 68.574 68.868 0.239 0.000 0.864 140 T HN 0.588 nan 8.240 nan 0.000 0.444 141 T N 1.195 115.791 114.554 0.070 0.000 2.962 141 T HA -0.029 4.321 4.350 -0.000 0.000 0.270 141 T C 1.802 176.511 174.700 0.015 0.000 1.088 141 T CA 1.114 63.235 62.100 0.035 0.000 1.127 141 T CB -0.727 68.148 68.868 0.011 0.000 0.883 141 T HN 0.700 nan 8.240 nan 0.000 0.493 142 I N -3.352 117.217 120.570 -0.001 0.000 4.018 142 I HA 0.683 4.853 4.170 -0.000 0.000 0.337 142 I C 1.481 177.590 176.117 -0.013 0.000 1.327 142 I CA -0.036 61.246 61.300 -0.030 0.000 1.100 142 I CB 0.095 38.043 38.000 -0.086 0.000 1.025 142 I HN 0.303 nan 8.210 nan 0.000 0.396 143 G N 0.764 109.576 108.800 0.020 0.000 2.163 143 G HA2 0.128 4.088 3.960 -0.000 0.000 0.213 143 G HA3 0.128 4.088 3.960 -0.000 0.000 0.213 143 G C 0.664 175.578 174.900 0.025 0.000 0.991 143 G CA -0.283 44.842 45.100 0.041 0.000 0.653 143 G HN 1.561 nan 8.290 nan 0.000 0.518 144 G N -1.167 107.588 108.800 -0.076 0.000 2.655 144 G HA2 0.240 4.200 3.960 -0.000 0.000 0.680 144 G HA3 0.240 4.200 3.960 -0.000 0.000 0.680 144 G C -1.060 173.609 174.900 -0.386 0.000 1.302 144 G CA 0.177 45.085 45.100 -0.320 0.000 0.872 144 G HN 0.517 nan 8.290 nan 0.000 0.540 145 P HA -0.095 nan 4.420 nan 0.000 0.216 145 P C 1.841 179.018 177.300 -0.204 0.000 1.150 145 P CA 2.035 64.879 63.100 -0.427 0.000 0.843 145 P CB 0.071 31.467 31.700 -0.506 0.000 0.787 146 K N 0.434 120.752 120.400 -0.138 0.000 2.097 146 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 146 K C 1.885 178.464 176.600 -0.035 0.000 1.049 146 K CA 1.549 57.797 56.287 -0.065 0.000 0.933 146 K CB -0.602 31.879 32.500 -0.030 0.000 0.717 146 K HN 0.140 nan 8.250 nan 0.000 0.442 147 E N -0.224 119.956 120.200 -0.034 0.000 2.216 147 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 147 E C 1.834 178.460 176.600 0.043 0.000 0.988 147 E CA 0.681 57.087 56.400 0.009 0.000 0.834 147 E CB -0.108 29.595 29.700 0.006 0.000 0.772 147 E HN 0.178 nan 8.360 nan 0.000 0.479 148 L N 1.242 122.463 121.223 -0.003 0.000 2.046 148 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 148 L C 2.208 179.164 176.870 0.143 0.000 1.077 148 L CA 1.859 56.736 54.840 0.062 0.000 0.747 148 L CB -0.673 41.386 42.059 0.001 0.000 0.896 148 L HN -0.028 nan 8.230 nan 0.000 0.432 149 T N -0.149 114.439 114.554 0.058 0.000 2.821 149 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 149 T C 1.906 176.668 174.700 0.103 0.000 1.046 149 T CA 1.217 63.358 62.100 0.068 0.000 1.139 149 T CB -0.492 68.380 68.868 0.007 0.000 0.871 149 T HN 0.521 nan 8.240 nan 0.000 0.454 150 A N 1.043 123.912 122.820 0.081 0.000 1.933 150 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 150 A C 1.986 179.664 177.584 0.156 0.000 1.175 150 A CA 1.330 53.418 52.037 0.084 0.000 0.628 150 A CB -0.929 18.099 19.000 0.047 0.000 0.814 150 A HN 0.526 nan 8.150 nan 0.000 0.444 151 F N 0.613 120.591 119.950 0.046 0.000 2.134 151 F HA -0.120 4.406 4.527 -0.001 0.000 0.299 151 F C 1.821 177.666 175.800 0.076 0.000 1.097 151 F CA 1.671 59.704 58.000 0.055 0.000 1.264 151 F CB -0.264 38.761 39.000 0.041 0.000 1.001 151 F HN 0.144 nan 8.300 nan 0.000 0.479 152 L N -0.509 120.753 121.223 0.065 0.000 2.017 152 L HA -0.252 4.087 4.340 -0.000 0.000 0.208 152 L C 2.734 179.594 176.870 -0.016 0.000 1.073 152 L CA 1.669 56.488 54.840 -0.035 0.000 0.745 152 L CB -1.224 40.897 42.059 0.105 0.000 0.894 152 L HN 0.273 nan 8.230 nan 0.000 0.432 153 H N 0.459 119.521 119.070 -0.012 0.000 2.353 153 H HA -0.209 4.347 4.556 -0.001 0.000 0.300 153 H C 2.014 177.358 175.328 0.026 0.000 1.090 153 H CA 1.792 57.853 56.048 0.022 0.000 1.327 153 H CB 0.025 29.741 29.762 -0.076 0.000 1.383 153 H HN 0.391 nan 8.280 nan 0.000 0.508 154 N N 0.688 119.443 118.700 0.092 0.000 2.364 154 N HA -0.112 4.628 4.740 -0.000 0.000 0.183 154 N C 1.651 177.113 175.510 -0.081 0.000 1.022 154 N CA 1.132 54.197 53.050 0.024 0.000 0.883 154 N CB 0.017 38.506 38.487 0.003 0.000 0.965 154 N HN 0.489 nan 8.380 nan 0.000 0.438 155 M N -2.803 116.680 119.600 -0.195 0.000 2.505 155 M HA 0.369 4.848 4.480 -0.000 0.000 0.230 155 M C 0.959 177.173 176.300 -0.144 0.000 1.153 155 M CA 0.509 55.686 55.300 -0.204 0.000 0.997 155 M CB 0.700 33.096 32.600 -0.340 0.000 1.606 155 M HN -0.022 nan 8.290 nan 0.000 0.481 156 G N 0.602 109.332 108.800 -0.118 0.000 2.179 156 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.220 156 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.220 156 G C -0.476 174.277 174.900 -0.246 0.000 0.990 156 G CA 0.084 45.061 45.100 -0.204 0.000 0.646 156 G HN 0.578 nan 8.290 nan 0.000 0.517 157 D N 0.422 120.764 120.400 -0.098 0.000 2.411 157 D HA 0.364 5.004 4.640 -0.000 0.000 0.225 157 D C 0.913 177.251 176.300 0.062 0.000 1.156 157 D CA -0.362 53.608 54.000 -0.051 0.000 0.874 157 D CB -0.210 40.584 40.800 -0.010 0.000 1.034 157 D HN 0.549 nan 8.370 nan 0.000 0.502 158 H N 1.909 120.876 119.070 -0.172 0.000 2.538 158 H HA 0.133 4.689 4.556 -0.001 0.000 0.286 158 H C 1.113 176.436 175.328 -0.009 0.000 1.035 158 H CA -0.323 55.635 56.048 -0.151 0.000 1.169 158 H CB 1.305 30.950 29.762 -0.196 0.000 1.417 158 H HN 0.208 nan 8.280 nan 0.000 0.567 159 V N -0.315 119.663 119.914 0.107 0.000 2.996 159 V HA -0.031 4.089 4.120 -0.000 0.000 0.235 159 V C 0.953 177.080 176.094 0.056 0.000 1.205 159 V CA 0.651 62.992 62.300 0.069 0.000 1.225 159 V CB 1.051 32.901 31.823 0.044 0.000 0.995 159 V HN 0.187 nan 8.190 nan 0.000 0.484 160 T N 4.410 118.999 114.554 0.059 0.000 2.870 160 T HA 0.389 4.738 4.350 -0.000 0.000 0.300 160 T C -0.109 174.617 174.700 0.044 0.000 0.989 160 T CA 0.102 62.233 62.100 0.050 0.000 1.139 160 T CB 0.029 68.939 68.868 0.070 0.000 0.920 160 T HN 0.578 nan 8.240 nan 0.000 0.537 161 R N 2.155 122.662 120.500 0.011 0.000 2.604 161 R HA 0.714 5.054 4.340 -0.000 0.000 0.281 161 R C -1.884 174.377 176.300 -0.066 0.000 1.020 161 R CA -1.103 54.989 56.100 -0.013 0.000 0.899 161 R CB 1.051 31.341 30.300 -0.017 0.000 1.205 161 R HN 0.396 nan 8.270 nan 0.000 0.450 162 L N 1.857 123.017 121.223 -0.105 0.000 2.329 162 L HA 0.452 4.792 4.340 -0.000 0.000 0.279 162 L C -0.754 175.996 176.870 -0.199 0.000 1.014 162 L CA 0.200 54.909 54.840 -0.218 0.000 0.814 162 L CB 2.072 43.928 42.059 -0.338 0.000 1.257 162 L HN 0.883 nan 8.230 nan 0.000 0.424 163 D N 1.591 121.868 120.400 -0.205 0.000 2.415 163 D HA 0.251 4.891 4.640 -0.000 0.000 0.269 163 D C -0.102 176.117 176.300 -0.135 0.000 1.099 163 D CA 0.012 53.929 54.000 -0.139 0.000 0.865 163 D CB 0.609 41.358 40.800 -0.084 0.000 1.359 163 D HN 0.354 nan 8.370 nan 0.000 0.506 164 R N -0.637 119.756 120.500 -0.178 0.000 2.930 164 R HA 0.571 4.910 4.340 -0.000 0.000 0.257 164 R C -1.219 174.976 176.300 -0.174 0.000 1.107 164 R CA -0.891 55.171 56.100 -0.062 0.000 0.999 164 R CB 1.351 31.653 30.300 0.003 0.000 1.209 164 R HN -0.083 nan 8.270 nan 0.000 0.486 165 W N 0.320 121.558 121.300 -0.103 0.000 2.481 165 W HA 0.330 4.989 4.660 -0.001 0.000 0.369 165 W C 0.260 176.732 176.519 -0.077 0.000 1.235 165 W CA -0.518 56.773 57.345 -0.090 0.000 1.344 165 W CB 0.366 29.797 29.460 -0.049 0.000 1.360 165 W HN 0.139 nan 8.180 nan 0.000 0.658 166 E N 2.252 122.582 120.200 0.217 0.000 2.360 166 E HA 0.060 4.410 4.350 -0.000 0.000 0.269 166 E C -1.561 175.058 176.600 0.031 0.000 1.022 166 E CA -1.170 55.283 56.400 0.088 0.000 0.887 166 E CB 0.942 30.686 29.700 0.072 0.000 0.990 166 E HN 0.128 nan 8.360 nan 0.000 0.426 167 P HA 0.127 nan 4.420 nan 0.000 0.267 167 P C 0.322 177.620 177.300 -0.002 0.000 1.289 167 P CA 0.233 63.270 63.100 -0.104 0.000 0.866 167 P CB 0.647 32.155 31.700 -0.320 0.000 1.309 168 E N 0.896 121.118 120.200 0.036 0.000 2.265 168 E HA -0.120 4.230 4.350 -0.000 0.000 0.196 168 E C 1.776 178.391 176.600 0.024 0.000 0.996 168 E CA 0.871 57.298 56.400 0.045 0.000 0.832 168 E CB -1.103 28.631 29.700 0.056 0.000 0.756 168 E HN 0.291 nan 8.360 nan 0.000 0.491 169 L N -0.762 120.461 121.223 -0.000 0.000 2.450 169 L HA -0.003 4.336 4.340 -0.000 0.000 0.224 169 L C 0.966 177.832 176.870 -0.008 0.000 1.149 169 L CA 1.387 56.200 54.840 -0.046 0.000 0.816 169 L CB -0.302 41.663 42.059 -0.156 0.000 0.932 169 L HN -0.048 nan 8.230 nan 0.000 0.449 170 N N 0.475 119.192 118.700 0.028 0.000 2.314 170 N HA -0.059 4.681 4.740 -0.000 0.000 0.200 170 N C 1.367 176.909 175.510 0.053 0.000 1.135 170 N CA 0.417 53.498 53.050 0.053 0.000 0.835 170 N CB 0.206 38.734 38.487 0.069 0.000 0.989 170 N HN 0.662 nan 8.380 nan 0.000 0.478 171 E N 1.292 121.515 120.200 0.038 0.000 2.106 171 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 171 E C 0.367 176.989 176.600 0.037 0.000 0.984 171 E CA 0.843 57.267 56.400 0.040 0.000 0.806 171 E CB 0.027 29.745 29.700 0.031 0.000 0.750 171 E HN 0.232 nan 8.360 nan 0.000 0.458 172 A N 0.353 123.190 122.820 0.028 0.000 2.822 172 A HA -0.175 4.144 4.320 -0.000 0.000 0.287 172 A C 0.195 177.789 177.584 0.016 0.000 1.479 172 A CA 0.597 52.650 52.037 0.027 0.000 0.779 172 A CB -2.226 16.805 19.000 0.051 0.000 1.022 172 A HN 0.302 nan 8.150 nan 0.000 0.532 173 I N 0.322 120.896 120.570 0.007 0.000 2.618 173 I HA 0.129 4.299 4.170 -0.000 0.000 0.284 173 I C -1.681 174.429 176.117 -0.011 0.000 1.146 173 I CA -1.802 59.499 61.300 0.002 0.000 1.425 173 I CB -0.297 37.703 38.000 -0.001 0.000 1.383 173 I HN 0.115 nan 8.210 nan 0.000 0.562 174 P HA 0.047 nan 4.420 nan 0.000 0.262 174 P C 0.306 177.585 177.300 -0.036 0.000 1.182 174 P CA 0.406 63.491 63.100 -0.026 0.000 0.761 174 P CB 0.275 31.965 31.700 -0.017 0.000 0.795 175 N N -0.701 117.966 118.700 -0.056 0.000 2.900 175 N HA -0.190 4.549 4.740 -0.000 0.000 0.240 175 N C -0.053 175.428 175.510 -0.048 0.000 0.953 175 N CA 1.119 54.134 53.050 -0.057 0.000 0.950 175 N CB -1.461 37.000 38.487 -0.044 0.000 1.102 175 N HN 0.523 nan 8.380 nan 0.000 0.593 176 D N 1.544 121.918 120.400 -0.042 0.000 2.317 176 D HA 0.140 4.780 4.640 -0.000 0.000 0.252 176 D C 0.912 177.184 176.300 -0.046 0.000 1.174 176 D CA 0.213 54.192 54.000 -0.036 0.000 0.866 176 D CB 0.591 41.376 40.800 -0.025 0.000 1.127 176 D HN 0.170 nan 8.370 nan 0.000 0.467 177 E N 2.519 122.692 120.200 -0.044 0.000 2.489 177 E HA 0.031 4.380 4.350 -0.000 0.000 0.193 177 E C 0.272 176.844 176.600 -0.046 0.000 1.057 177 E CA -0.053 56.318 56.400 -0.049 0.000 0.866 177 E CB 0.438 30.113 29.700 -0.041 0.000 0.916 177 E HN 0.297 nan 8.360 nan 0.000 0.500 178 R N 1.887 122.361 120.500 -0.043 0.000 2.623 178 R HA -0.029 4.310 4.340 -0.000 0.000 0.271 178 R C -0.129 176.133 176.300 -0.063 0.000 1.043 178 R CA 0.341 56.410 56.100 -0.051 0.000 1.083 178 R CB 0.224 30.497 30.300 -0.044 0.000 0.974 178 R HN 0.073 nan 8.270 nan 0.000 0.436 179 D N 0.030 120.378 120.400 -0.085 0.000 2.870 179 D HA -0.150 4.489 4.640 -0.000 0.000 0.228 179 D C -0.273 175.981 176.300 -0.076 0.000 1.147 179 D CA 1.709 55.643 54.000 -0.109 0.000 0.757 179 D CB -1.225 39.502 40.800 -0.122 0.000 1.091 179 D HN 0.735 nan 8.370 nan 0.000 0.429 180 T N -3.718 110.797 114.554 -0.065 0.000 2.942 180 T HA 0.706 5.056 4.350 -0.000 0.000 0.289 180 T C 0.053 174.720 174.700 -0.054 0.000 1.044 180 T CA -0.502 61.556 62.100 -0.069 0.000 1.023 180 T CB 3.375 72.201 68.868 -0.071 0.000 1.123 180 T HN 0.015 nan 8.240 nan 0.000 0.512 181 T N 0.260 114.764 114.554 -0.082 0.000 2.831 181 T HA 0.699 5.049 4.350 -0.000 0.000 0.287 181 T C -1.111 173.588 174.700 -0.002 0.000 1.070 181 T CA -0.931 61.150 62.100 -0.032 0.000 1.010 181 T CB 1.377 70.242 68.868 -0.005 0.000 1.264 181 T HN 0.719 nan 8.240 nan 0.000 0.532 182 M N 1.830 121.465 119.600 0.060 0.000 2.578 182 M HA 0.377 4.857 4.480 -0.000 0.000 0.321 182 M C -1.806 174.596 176.300 0.171 0.000 1.182 182 M CA -2.202 53.176 55.300 0.130 0.000 0.965 182 M CB 2.250 34.905 32.600 0.092 0.000 1.694 182 M HN 0.369 nan 8.290 nan 0.000 0.461 183 P HA -0.130 nan 4.420 nan 0.000 0.215 183 P C 0.890 178.268 177.300 0.129 0.000 1.153 183 P CA 1.558 64.796 63.100 0.230 0.000 0.853 183 P CB 0.053 31.869 31.700 0.193 0.000 0.788 184 A N -0.233 122.640 122.820 0.088 0.000 1.930 184 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 184 A C 2.294 179.900 177.584 0.037 0.000 1.175 184 A CA 1.916 53.977 52.037 0.040 0.000 0.627 184 A CB -1.538 17.477 19.000 0.024 0.000 0.815 184 A HN 0.185 nan 8.150 nan 0.000 0.443 185 A N -0.848 122.002 122.820 0.050 0.000 1.898 185 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 185 A C 2.163 179.783 177.584 0.060 0.000 1.181 185 A CA 2.178 54.238 52.037 0.038 0.000 0.620 185 A CB -0.490 18.533 19.000 0.038 0.000 0.819 185 A HN 0.563 nan 8.150 nan 0.000 0.442 186 M N 0.480 120.144 119.600 0.106 0.000 2.117 186 M HA -0.034 4.445 4.480 -0.000 0.000 0.262 186 M C 2.119 178.476 176.300 0.095 0.000 1.065 186 M CA 1.818 57.200 55.300 0.137 0.000 1.114 186 M CB -0.730 32.023 32.600 0.255 0.000 1.361 186 M HN 0.357 nan 8.290 nan 0.000 0.408 187 A N -0.695 122.166 122.820 0.069 0.000 1.877 187 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 187 A C 2.285 179.881 177.584 0.020 0.000 1.186 187 A CA 2.612 54.667 52.037 0.030 0.000 0.620 187 A CB -1.713 17.282 19.000 -0.008 0.000 0.822 187 A HN 0.713 nan 8.150 nan 0.000 0.443 188 T N -3.627 110.934 114.554 0.012 0.000 2.867 188 T HA -0.106 4.244 4.350 -0.000 0.000 0.268 188 T C 1.772 176.475 174.700 0.005 0.000 1.057 188 T CA 1.990 64.088 62.100 -0.003 0.000 1.136 188 T CB -0.854 68.001 68.868 -0.020 0.000 0.874 188 T HN 0.299 nan 8.240 nan 0.000 0.466 189 T N 2.002 116.570 114.554 0.022 0.000 2.857 189 T HA 0.095 4.445 4.350 -0.000 0.000 0.266 189 T C 1.752 176.483 174.700 0.052 0.000 1.048 189 T CA 1.005 63.123 62.100 0.030 0.000 1.139 189 T CB -0.477 68.421 68.868 0.050 0.000 0.874 189 T HN 0.218 nan 8.240 nan 0.000 0.455 190 L N 1.679 122.939 121.223 0.063 0.000 2.046 190 L HA 0.002 4.342 4.340 -0.000 0.000 0.208 190 L C 2.485 179.387 176.870 0.054 0.000 1.077 190 L CA 1.798 56.680 54.840 0.070 0.000 0.747 190 L CB -0.572 41.530 42.059 0.071 0.000 0.896 190 L HN 0.087 nan 8.230 nan 0.000 0.432 191 R N -0.363 120.158 120.500 0.034 0.000 2.091 191 R HA -0.203 4.137 4.340 -0.000 0.000 0.238 191 R C 2.240 178.550 176.300 0.017 0.000 1.136 191 R CA 1.852 57.964 56.100 0.020 0.000 0.959 191 R CB -0.160 30.142 30.300 0.004 0.000 0.856 191 R HN 0.358 nan 8.270 nan 0.000 0.437 192 K N 0.179 120.588 120.400 0.014 0.000 2.147 192 K HA -0.092 4.227 4.320 -0.000 0.000 0.205 192 K C 2.014 178.633 176.600 0.032 0.000 1.049 192 K CA 1.208 57.500 56.287 0.009 0.000 0.936 192 K CB -0.036 32.458 32.500 -0.011 0.000 0.722 192 K HN 0.236 nan 8.250 nan 0.000 0.446 193 L N 0.396 121.654 121.223 0.058 0.000 2.179 193 L HA -0.081 4.258 4.340 -0.000 0.000 0.208 193 L C 1.961 178.871 176.870 0.067 0.000 1.096 193 L CA 0.802 55.694 54.840 0.087 0.000 0.779 193 L CB -0.079 42.053 42.059 0.121 0.000 0.922 193 L HN 0.164 nan 8.230 nan 0.000 0.443 194 L N -1.271 119.983 121.223 0.052 0.000 2.416 194 L HA 0.021 4.360 4.340 -0.000 0.000 0.216 194 L C 1.972 178.852 176.870 0.017 0.000 1.098 194 L CA 1.184 56.048 54.840 0.040 0.000 0.840 194 L CB -0.131 41.956 42.059 0.047 0.000 0.981 194 L HN 0.374 nan 8.230 nan 0.000 0.462 195 T N -4.958 109.603 114.554 0.012 0.000 3.009 195 T HA 0.205 4.555 4.350 -0.000 0.000 0.267 195 T C 0.991 175.690 174.700 -0.002 0.000 0.942 195 T CA 0.270 62.368 62.100 -0.002 0.000 0.883 195 T CB 0.134 68.996 68.868 -0.010 0.000 1.192 195 T HN 0.095 nan 8.240 nan 0.000 0.524 196 G N 0.769 109.573 108.800 0.006 0.000 2.712 196 G HA2 0.323 4.282 3.960 -0.000 0.000 0.258 196 G HA3 0.323 4.282 3.960 -0.000 0.000 0.258 196 G C 0.398 175.301 174.900 0.004 0.000 1.241 196 G CA -0.401 44.700 45.100 0.002 0.000 0.923 196 G HN 0.245 nan 8.290 nan 0.000 0.548 197 E N -0.300 119.901 120.200 0.002 0.000 2.437 197 E HA -0.006 4.344 4.350 -0.000 0.000 0.189 197 E C 2.154 178.764 176.600 0.017 0.000 1.054 197 E CA -0.448 55.956 56.400 0.007 0.000 0.874 197 E CB 0.298 29.999 29.700 0.002 0.000 1.011 197 E HN 0.325 nan 8.360 nan 0.000 0.474 198 L N 0.347 121.582 121.223 0.021 0.000 2.012 198 L HA -0.099 4.240 4.340 -0.000 0.000 0.210 198 L C 0.802 177.715 176.870 0.072 0.000 1.073 198 L CA 1.725 56.587 54.840 0.038 0.000 0.748 198 L CB -0.123 41.957 42.059 0.034 0.000 0.891 198 L HN -0.007 nan 8.230 nan 0.000 0.431 199 L N -0.937 120.327 121.223 0.068 0.000 2.334 199 L HA 0.359 4.699 4.340 -0.000 0.000 0.270 199 L C 0.467 177.358 176.870 0.036 0.000 1.018 199 L CA -0.649 54.232 54.840 0.067 0.000 0.811 199 L CB 1.334 43.436 42.059 0.072 0.000 1.271 199 L HN 0.117 nan 8.230 nan 0.000 0.443 200 T N -1.513 113.058 114.554 0.027 0.000 2.856 200 T HA 0.069 4.419 4.350 -0.000 0.000 0.306 200 T C 1.071 175.770 174.700 -0.002 0.000 1.062 200 T CA -0.617 61.489 62.100 0.010 0.000 1.083 200 T CB 0.903 69.774 68.868 0.005 0.000 0.984 200 T HN 0.454 nan 8.240 nan 0.000 0.542 201 L N 2.096 123.313 121.223 -0.009 0.000 2.034 201 L HA -0.103 4.237 4.340 -0.000 0.000 0.217 201 L C 2.755 179.605 176.870 -0.033 0.000 1.077 201 L CA 2.570 57.398 54.840 -0.020 0.000 0.769 201 L CB -1.633 40.413 42.059 -0.022 0.000 0.890 201 L HN 0.971 nan 8.230 nan 0.000 0.435 202 A N -2.242 120.557 122.820 -0.035 0.000 1.930 202 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 202 A C 2.392 179.930 177.584 -0.077 0.000 1.175 202 A CA 1.907 53.912 52.037 -0.055 0.000 0.627 202 A CB -0.748 18.224 19.000 -0.045 0.000 0.815 202 A HN 0.531 nan 8.150 nan 0.000 0.443 203 S N -0.739 114.930 115.700 -0.053 0.000 2.395 203 S HA -0.074 4.396 4.470 -0.000 0.000 0.225 203 S C 2.044 176.610 174.600 -0.057 0.000 1.027 203 S CA 0.954 59.118 58.200 -0.059 0.000 0.965 203 S CB -0.256 62.940 63.200 -0.007 0.000 0.812 203 S HN 0.591 nan 8.310 nan 0.000 0.482 204 R N 0.977 121.461 120.500 -0.027 0.000 2.096 204 R HA -0.178 4.162 4.340 -0.000 0.000 0.240 204 R C 2.560 178.833 176.300 -0.045 0.000 1.139 204 R CA 1.697 57.787 56.100 -0.017 0.000 0.952 204 R CB -0.331 29.964 30.300 -0.008 0.000 0.854 204 R HN 0.289 nan 8.270 nan 0.000 0.436 205 Q N 0.631 120.388 119.800 -0.071 0.000 2.079 205 Q HA -0.219 4.121 4.340 -0.000 0.000 0.200 205 Q C 2.020 177.920 176.000 -0.167 0.000 0.974 205 Q CA 1.765 57.515 55.803 -0.088 0.000 0.840 205 Q CB -0.065 28.623 28.738 -0.083 0.000 0.898 205 Q HN 0.172 nan 8.270 nan 0.000 0.430 206 Q N -0.451 119.193 119.800 -0.261 0.000 2.084 206 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 206 Q C 1.791 177.424 176.000 -0.612 0.000 0.978 206 Q CA 1.522 57.000 55.803 -0.542 0.000 0.844 206 Q CB -0.510 27.846 28.738 -0.637 0.000 0.898 206 Q HN 0.469 nan 8.270 nan 0.000 0.426 207 L N -0.144 120.921 121.223 -0.262 0.000 2.056 207 L HA -0.023 4.317 4.340 -0.000 0.000 0.207 207 L C 2.189 179.100 176.870 0.069 0.000 1.078 207 L CA 1.648 56.500 54.840 0.019 0.000 0.749 207 L CB -0.570 41.550 42.059 0.101 0.000 0.901 207 L HN 0.476 nan 8.230 nan 0.000 0.433 208 I N -0.985 119.602 120.570 0.028 0.000 2.546 208 I HA -0.228 3.942 4.170 -0.000 0.000 0.255 208 I C 1.553 177.727 176.117 0.096 0.000 1.163 208 I CA 1.013 62.374 61.300 0.101 0.000 1.457 208 I CB -0.151 37.923 38.000 0.124 0.000 1.092 208 I HN 0.305 nan 8.210 nan 0.000 0.434 209 D N 0.187 120.576 120.400 -0.018 0.000 2.144 209 D HA -0.190 4.450 4.640 -0.000 0.000 0.200 209 D C 1.859 178.180 176.300 0.035 0.000 0.978 209 D CA 1.002 54.981 54.000 -0.034 0.000 0.833 209 D CB -0.207 40.498 40.800 -0.158 0.000 0.961 209 D HN 0.409 nan 8.370 nan 0.000 0.470 210 W N 0.802 122.111 121.300 0.014 0.000 2.381 210 W HA 0.017 4.677 4.660 -0.001 0.000 0.301 210 W C 2.280 178.791 176.519 -0.013 0.000 1.205 210 W CA 0.465 57.806 57.345 -0.006 0.000 1.285 210 W CB -0.879 28.573 29.460 -0.014 0.000 1.133 210 W HN 0.082 nan 8.180 nan 0.000 0.521 211 M N -0.262 119.475 119.600 0.229 0.000 2.159 211 M HA -0.190 4.290 4.480 -0.000 0.000 0.263 211 M C 1.944 178.269 176.300 0.043 0.000 1.063 211 M CA 1.678 57.050 55.300 0.121 0.000 1.110 211 M CB -0.762 31.907 32.600 0.115 0.000 1.374 211 M HN -0.031 nan 8.290 nan 0.000 0.411 212 E N 0.670 120.882 120.200 0.019 0.000 2.153 212 E HA -0.155 4.194 4.350 -0.000 0.000 0.194 212 E C 1.544 178.108 176.600 -0.059 0.000 0.988 212 E CA 1.155 57.491 56.400 -0.106 0.000 0.811 212 E CB 0.084 29.704 29.700 -0.134 0.000 0.746 212 E HN 0.493 nan 8.360 nan 0.000 0.466 213 A N 1.016 123.848 122.820 0.020 0.000 2.278 213 A HA -0.012 4.307 4.320 -0.000 0.000 0.212 213 A C 0.357 177.957 177.584 0.026 0.000 1.213 213 A CA -0.076 51.981 52.037 0.033 0.000 0.840 213 A CB -0.104 18.949 19.000 0.089 0.000 0.866 213 A HN 0.189 nan 8.150 nan 0.000 0.489 214 D N 0.433 120.841 120.400 0.013 0.000 2.583 214 D HA 0.001 4.641 4.640 -0.000 0.000 0.232 214 D C 0.840 177.134 176.300 -0.009 0.000 1.128 214 D CA 0.558 54.559 54.000 0.001 0.000 0.859 214 D CB 0.720 41.515 40.800 -0.008 0.000 1.169 214 D HN 0.072 nan 8.370 nan 0.000 0.481 215 K N 2.613 123.008 120.400 -0.008 0.000 2.380 215 K HA 0.066 4.385 4.320 -0.000 0.000 0.198 215 K C 1.168 177.763 176.600 -0.010 0.000 1.070 215 K CA 0.270 56.552 56.287 -0.008 0.000 1.040 215 K CB 0.545 33.043 32.500 -0.004 0.000 0.903 215 K HN 0.423 nan 8.250 nan 0.000 0.549 216 V N -2.702 117.205 119.914 -0.011 0.000 3.427 216 V HA 0.441 4.561 4.120 -0.000 0.000 0.305 216 V C 1.153 177.242 176.094 -0.008 0.000 1.412 216 V CA 0.297 62.593 62.300 -0.008 0.000 1.086 216 V CB 0.285 32.104 31.823 -0.006 0.000 0.964 216 V HN -0.003 nan 8.190 nan 0.000 0.439 217 A N 0.709 123.521 122.820 -0.013 0.000 2.460 217 A HA 0.604 4.924 4.320 -0.000 0.000 0.258 217 A C 1.931 179.503 177.584 -0.020 0.000 1.300 217 A CA 0.547 52.575 52.037 -0.015 0.000 0.913 217 A CB -0.549 18.441 19.000 -0.017 0.000 1.031 217 A HN 0.629 nan 8.150 nan 0.000 0.512 218 G N 1.567 110.355 108.800 -0.019 0.000 2.469 218 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.219 218 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.219 218 G C -0.407 174.477 174.900 -0.025 0.000 1.150 218 G CA 1.276 46.361 45.100 -0.024 0.000 0.763 218 G HN 0.505 nan 8.290 nan 0.000 0.561 219 P HA 0.125 nan 4.420 nan 0.000 0.234 219 P C 1.001 178.287 177.300 -0.024 0.000 1.167 219 P CA 0.525 63.613 63.100 -0.020 0.000 0.763 219 P CB 0.127 31.820 31.700 -0.012 0.000 0.835 220 L N -2.180 119.029 121.223 -0.025 0.000 2.644 220 L HA 0.215 4.554 4.340 -0.000 0.000 0.187 220 L C 2.137 178.988 176.870 -0.031 0.000 1.767 220 L CA -0.617 54.208 54.840 -0.026 0.000 3.065 220 L CB -1.071 40.975 42.059 -0.022 0.000 2.923 220 L HN -0.294 nan 8.230 nan 0.000 0.799 221 L N -0.182 121.027 121.223 -0.024 0.000 2.083 221 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 221 L C 2.769 179.612 176.870 -0.046 0.000 1.083 221 L CA 1.282 56.108 54.840 -0.023 0.000 0.752 221 L CB -0.545 41.519 42.059 0.008 0.000 0.899 221 L HN 0.395 nan 8.230 nan 0.000 0.433 222 R N 0.099 120.574 120.500 -0.043 0.000 2.139 222 R HA -0.170 4.170 4.340 -0.000 0.000 0.243 222 R C 2.547 178.805 176.300 -0.069 0.000 1.145 222 R CA 1.633 57.699 56.100 -0.056 0.000 0.976 222 R CB -0.464 29.807 30.300 -0.048 0.000 0.866 222 R HN 0.486 nan 8.270 nan 0.000 0.449 223 S N -0.245 115.418 115.700 -0.062 0.000 2.469 223 S HA -0.041 4.428 4.470 -0.000 0.000 0.238 223 S C 1.619 176.165 174.600 -0.090 0.000 0.998 223 S CA 0.984 59.144 58.200 -0.066 0.000 0.957 223 S CB 0.256 63.425 63.200 -0.052 0.000 0.764 223 S HN 0.346 nan 8.310 nan 0.000 0.514 224 A N -0.105 122.648 122.820 -0.111 0.000 2.470 224 A HA 0.587 4.907 4.320 -0.000 0.000 0.251 224 A C 0.258 177.695 177.584 -0.245 0.000 1.245 224 A CA -0.492 51.453 52.037 -0.154 0.000 0.932 224 A CB -0.026 18.895 19.000 -0.132 0.000 1.037 224 A HN 0.469 nan 8.150 nan 0.000 0.522 225 L N 1.929 123.015 121.223 -0.229 0.000 2.319 225 L HA 0.463 4.803 4.340 -0.000 0.000 0.280 225 L C -2.419 174.231 176.870 -0.367 0.000 1.099 225 L CA -1.624 53.020 54.840 -0.327 0.000 0.828 225 L CB 0.581 42.540 42.059 -0.167 0.000 1.150 225 L HN 0.020 nan 8.230 nan 0.000 0.442 226 P HA 0.282 nan 4.420 nan 0.000 0.274 226 P C -1.128 176.072 177.300 -0.167 0.000 1.246 226 P CA -0.551 62.277 63.100 -0.454 0.000 0.795 226 P CB 0.568 31.849 31.700 -0.698 0.000 1.006 227 A N 1.182 123.971 122.820 -0.051 0.000 2.540 227 A HA 0.400 4.720 4.320 -0.000 0.000 0.239 227 A C 1.463 179.144 177.584 0.161 0.000 1.061 227 A CA 0.840 52.901 52.037 0.041 0.000 0.758 227 A CB -1.473 17.539 19.000 0.019 0.000 0.991 227 A HN 0.902 nan 8.150 nan 0.000 0.502 228 G N 0.660 109.547 108.800 0.145 0.000 2.199 228 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.254 228 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.254 228 G C -0.016 175.004 174.900 0.200 0.000 0.982 228 G CA 0.330 45.520 45.100 0.149 0.000 0.632 228 G HN 0.755 nan 8.290 nan 0.000 0.529 229 W N 0.108 121.379 121.300 -0.048 0.000 2.215 229 W HA 0.719 5.379 4.660 -0.000 0.000 0.342 229 W C 0.483 177.021 176.519 0.031 0.000 1.237 229 W CA -1.051 56.268 57.345 -0.043 0.000 1.283 229 W CB 0.290 29.678 29.460 -0.119 0.000 1.131 229 W HN 0.096 nan 8.180 nan 0.000 0.606 230 F N 3.949 123.959 119.950 0.100 0.000 2.404 230 F HA 0.635 5.162 4.527 -0.000 0.000 0.339 230 F C -0.626 175.240 175.800 0.109 0.000 1.105 230 F CA -0.961 57.079 58.000 0.066 0.000 1.087 230 F CB 0.468 39.470 39.000 0.004 0.000 1.143 230 F HN 0.141 nan 8.300 nan 0.000 0.491 231 I N 4.900 125.179 120.570 -0.486 0.000 2.692 231 I HA 0.688 4.858 4.170 -0.000 0.000 0.293 231 I C -1.786 174.042 176.117 -0.481 0.000 1.200 231 I CA -0.576 60.585 61.300 -0.231 0.000 1.036 231 I CB 1.730 39.703 38.000 -0.046 0.000 1.258 231 I HN 0.765 nan 8.210 nan 0.000 0.421 232 A N 5.575 128.302 122.820 -0.154 0.000 2.353 232 A HA 0.800 5.119 4.320 -0.000 0.000 0.299 232 A C -1.623 175.981 177.584 0.033 0.000 1.089 232 A CA -0.408 51.592 52.037 -0.062 0.000 0.736 232 A CB 0.987 20.063 19.000 0.127 0.000 1.195 232 A HN 0.719 nan 8.150 nan 0.000 0.447 233 D N 0.836 121.244 120.400 0.012 0.000 2.626 233 D HA 0.727 5.367 4.640 -0.000 0.000 0.278 233 D C -0.939 175.372 176.300 0.017 0.000 1.211 233 D CA -0.665 53.348 54.000 0.023 0.000 0.903 233 D CB 1.229 42.033 40.800 0.007 0.000 1.408 233 D HN 0.337 nan 8.370 nan 0.000 0.454 234 K N -0.115 120.290 120.400 0.008 0.000 2.581 234 K HA 0.523 4.843 4.320 -0.000 0.000 0.249 234 K C -1.088 175.508 176.600 -0.008 0.000 0.966 234 K CA -0.370 55.917 56.287 -0.001 0.000 0.811 234 K CB 1.617 34.120 32.500 0.004 0.000 1.223 234 K HN 0.594 nan 8.250 nan 0.000 0.438 235 S N 1.451 117.147 115.700 -0.008 0.000 2.669 235 S HA 0.897 5.366 4.470 -0.000 0.000 0.270 235 S C 0.224 174.840 174.600 0.027 0.000 1.225 235 S CA -0.332 57.867 58.200 -0.002 0.000 0.991 235 S CB 1.509 64.708 63.200 -0.002 0.000 0.987 235 S HN 0.804 nan 8.310 nan 0.000 0.552 236 G N -0.991 107.839 108.800 0.051 0.000 2.733 236 G HA2 0.710 4.670 3.960 -0.000 0.000 0.297 236 G HA3 0.710 4.670 3.960 -0.000 0.000 0.297 236 G C -1.419 173.539 174.900 0.097 0.000 1.422 236 G CA -0.495 44.661 45.100 0.093 0.000 0.942 236 G HN 1.159 nan 8.290 nan 0.000 0.510 237 A N -0.127 122.750 122.820 0.096 0.000 2.414 237 A HA 1.019 5.339 4.320 -0.000 0.000 0.306 237 A C 0.140 177.785 177.584 0.102 0.000 1.054 237 A CA -0.020 52.074 52.037 0.094 0.000 0.724 237 A CB 1.989 21.032 19.000 0.072 0.000 1.267 237 A HN 1.965 nan 8.150 nan 0.000 0.418 238 G N -0.077 108.785 108.800 0.104 0.000 2.866 238 G HA2 0.587 4.547 3.960 -0.000 0.000 0.289 238 G HA3 0.587 4.547 3.960 -0.000 0.000 0.289 238 G C -0.962 173.992 174.900 0.089 0.000 1.396 238 G CA -0.570 44.589 45.100 0.099 0.000 0.848 238 G HN 0.611 nan 8.290 nan 0.000 0.515 239 E N -0.170 120.080 120.200 0.082 0.000 2.410 239 E HA 0.190 4.540 4.350 -0.000 0.000 0.255 239 E C 0.194 176.836 176.600 0.069 0.000 1.194 239 E CA 0.078 56.521 56.400 0.072 0.000 0.955 239 E CB 0.426 30.166 29.700 0.066 0.000 0.988 239 E HN 0.537 nan 8.360 nan 0.000 0.461 240 R N -0.355 120.180 120.500 0.059 0.000 3.525 240 R HA -0.234 4.106 4.340 -0.000 0.000 0.276 240 R C 0.882 177.223 176.300 0.069 0.000 1.116 240 R CA 0.498 56.632 56.100 0.056 0.000 0.745 240 R CB -2.252 28.077 30.300 0.049 0.000 1.185 240 R HN 0.956 nan 8.270 nan 0.000 0.454 241 G N -0.898 107.944 108.800 0.070 0.000 2.153 241 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.252 241 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.252 241 G C 0.129 175.088 174.900 0.099 0.000 0.994 241 G CA 0.353 45.499 45.100 0.076 0.000 0.698 241 G HN 0.439 nan 8.290 nan 0.000 0.521 242 S N -0.436 115.330 115.700 0.110 0.000 2.549 242 S HA 0.593 5.062 4.470 -0.000 0.000 0.283 242 S C 0.442 175.125 174.600 0.139 0.000 1.320 242 S CA 0.315 58.603 58.200 0.146 0.000 1.058 242 S CB 1.627 64.913 63.200 0.143 0.000 0.882 242 S HN 0.778 nan 8.310 nan 0.000 0.498 243 R N 0.640 121.236 120.500 0.160 0.000 2.643 243 R HA 0.667 5.007 4.340 -0.000 0.000 0.269 243 R C -0.555 175.825 176.300 0.133 0.000 1.037 243 R CA -0.066 56.107 56.100 0.122 0.000 0.894 243 R CB 1.604 31.949 30.300 0.075 0.000 1.238 243 R HN 0.846 nan 8.270 nan 0.000 0.459 244 G N 1.994 110.837 108.800 0.072 0.000 2.559 244 G HA2 0.599 4.559 3.960 -0.000 0.000 0.291 244 G HA3 0.599 4.559 3.960 -0.000 0.000 0.291 244 G C -1.880 172.929 174.900 -0.152 0.000 1.424 244 G CA -0.446 44.600 45.100 -0.090 0.000 0.786 244 G HN 0.649 nan 8.290 nan 0.000 0.485 245 I N -0.012 120.369 120.570 -0.316 0.000 2.787 245 I HA 0.646 4.816 4.170 -0.000 0.000 0.294 245 I C -1.278 174.695 176.117 -0.240 0.000 1.365 245 I CA -1.370 59.816 61.300 -0.191 0.000 1.029 245 I CB 2.180 40.123 38.000 -0.096 0.000 1.313 245 I HN 0.731 nan 8.210 nan 0.000 0.431 246 I N 4.326 124.823 120.570 -0.122 0.000 2.569 246 I HA 0.996 5.166 4.170 -0.000 0.000 0.296 246 I C -0.908 175.208 176.117 -0.002 0.000 1.028 246 I CA -0.446 60.813 61.300 -0.068 0.000 1.082 246 I CB 1.907 39.898 38.000 -0.015 0.000 1.264 246 I HN 0.645 nan 8.210 nan 0.000 0.429 247 A N 3.903 126.742 122.820 0.032 0.000 2.594 247 A HA 0.901 5.221 4.320 -0.000 0.000 0.295 247 A C -1.252 176.405 177.584 0.122 0.000 1.071 247 A CA -0.516 51.568 52.037 0.078 0.000 0.685 247 A CB 1.672 20.721 19.000 0.082 0.000 1.285 247 A HN 1.265 nan 8.150 nan 0.000 0.405 248 A N 1.345 124.269 122.820 0.173 0.000 2.318 248 A HA 0.820 5.140 4.320 -0.000 0.000 0.317 248 A C -0.423 177.367 177.584 0.344 0.000 1.159 248 A CA -0.309 51.866 52.037 0.230 0.000 0.799 248 A CB 0.273 19.403 19.000 0.217 0.000 1.194 248 A HN 2.124 nan 8.150 nan 0.000 0.479 249 L N 0.149 121.595 121.223 0.372 0.000 2.491 249 L HA 1.082 5.422 4.340 -0.000 0.000 0.254 249 L C -0.223 176.887 176.870 0.401 0.000 1.048 249 L CA -0.603 54.503 54.840 0.443 0.000 0.855 249 L CB 1.954 44.243 42.059 0.384 0.000 1.466 249 L HN 1.296 nan 8.230 nan 0.000 0.409 250 G N -0.078 108.847 108.800 0.207 0.000 2.338 250 G HA2 0.495 4.455 3.960 -0.000 0.000 0.295 250 G HA3 0.495 4.455 3.960 -0.000 0.000 0.295 250 G C -3.464 170.893 174.900 -0.905 0.000 1.461 250 G CA -0.597 44.322 45.100 -0.301 0.000 0.817 250 G HN 0.562 nan 8.290 nan 0.000 0.556 251 P HA 0.322 nan 4.420 nan 0.000 0.276 251 P C -0.303 176.534 177.300 -0.772 0.000 1.261 251 P CA 0.284 62.179 63.100 -2.008 0.000 0.800 251 P CB 1.097 31.706 31.700 -1.819 0.000 1.066 252 D N 0.170 120.254 120.400 -0.528 0.000 2.697 252 D HA -0.178 4.462 4.640 -0.000 0.000 0.238 252 D C 1.049 177.267 176.300 -0.136 0.000 1.152 252 D CA 1.850 55.716 54.000 -0.224 0.000 0.666 252 D CB -1.765 38.915 40.800 -0.199 0.000 1.037 252 D HN 0.810 nan 8.370 nan 0.000 0.423 253 G N 0.108 108.876 108.800 -0.052 0.000 2.166 253 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.260 253 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.260 253 G C 0.333 175.225 174.900 -0.013 0.000 0.986 253 G CA 0.987 46.128 45.100 0.068 0.000 0.683 253 G HN 0.752 nan 8.290 nan 0.000 0.527 254 K N 0.687 120.995 120.400 -0.154 0.000 2.482 254 K HA 0.577 4.896 4.320 -0.000 0.000 0.251 254 K C -2.668 173.723 176.600 -0.348 0.000 0.936 254 K CA -2.278 53.797 56.287 -0.354 0.000 0.791 254 K CB 2.792 35.153 32.500 -0.230 0.000 1.213 254 K HN -0.018 nan 8.250 nan 0.000 0.428 255 P HA 0.080 nan 4.420 nan 0.000 0.279 255 P C -0.485 176.784 177.300 -0.051 0.000 1.239 255 P CA -0.217 62.785 63.100 -0.165 0.000 0.789 255 P CB 1.522 33.112 31.700 -0.184 0.000 0.933 256 S N 1.623 117.392 115.700 0.115 0.000 2.744 256 S HA 0.269 4.739 4.470 -0.000 0.000 0.265 256 S C 0.503 175.170 174.600 0.112 0.000 1.065 256 S CA -0.473 57.790 58.200 0.105 0.000 1.191 256 S CB 0.349 63.629 63.200 0.133 0.000 1.150 256 S HN 0.401 nan 8.310 nan 0.000 0.646 257 R N 0.007 120.629 120.500 0.203 0.000 2.808 257 R HA 0.664 5.003 4.340 -0.000 0.000 0.272 257 R C -1.587 174.793 176.300 0.133 0.000 0.995 257 R CA -0.700 55.454 56.100 0.090 0.000 0.917 257 R CB 1.686 31.962 30.300 -0.040 0.000 1.217 257 R HN 0.174 nan 8.270 nan 0.000 0.471 258 I N 1.559 122.163 120.570 0.056 0.000 2.441 258 I HA 0.391 4.561 4.170 -0.000 0.000 0.295 258 I C -0.698 175.431 176.117 0.020 0.000 0.994 258 I CA -0.968 60.366 61.300 0.057 0.000 1.144 258 I CB 2.106 40.123 38.000 0.029 0.000 1.314 258 I HN 0.161 nan 8.210 nan 0.000 0.445 259 V N 6.999 126.938 119.914 0.041 0.000 2.540 259 V HA 0.475 4.594 4.120 -0.000 0.000 0.302 259 V C -0.414 175.655 176.094 -0.040 0.000 1.035 259 V CA -0.649 61.649 62.300 -0.003 0.000 0.873 259 V CB 2.300 34.191 31.823 0.112 0.000 0.992 259 V HN 0.363 nan 8.190 nan 0.000 0.428 260 V N 6.215 126.062 119.914 -0.111 0.000 2.531 260 V HA 0.595 4.715 4.120 -0.000 0.000 0.301 260 V C -0.540 175.467 176.094 -0.145 0.000 1.034 260 V CA -0.378 61.830 62.300 -0.154 0.000 0.865 260 V CB 1.900 33.667 31.823 -0.094 0.000 0.995 260 V HN 0.704 nan 8.190 nan 0.000 0.424 261 I N 4.984 125.386 120.570 -0.280 0.000 2.499 261 I HA 0.556 4.726 4.170 -0.000 0.000 0.288 261 I C -1.376 174.447 176.117 -0.490 0.000 1.048 261 I CA -0.506 60.679 61.300 -0.191 0.000 1.062 261 I CB 2.131 40.101 38.000 -0.051 0.000 1.238 261 I HN 0.499 nan 8.210 nan 0.000 0.426 262 Y N 2.770 122.902 120.300 -0.279 0.000 2.545 262 Y HA 0.654 5.204 4.550 -0.001 0.000 0.348 262 Y C 0.156 175.795 175.900 -0.434 0.000 1.002 262 Y CA -0.692 57.179 58.100 -0.381 0.000 1.039 262 Y CB 2.628 40.688 38.460 -0.666 0.000 1.271 262 Y HN 0.422 nan 8.280 nan 0.000 0.467 263 T N 0.460 115.071 114.554 0.094 0.000 2.894 263 T HA 0.613 4.962 4.350 -0.000 0.000 0.309 263 T C -1.463 173.451 174.700 0.356 0.000 1.208 263 T CA -0.361 61.876 62.100 0.229 0.000 1.016 263 T CB 1.770 70.725 68.868 0.146 0.000 1.192 263 T HN 0.690 nan 8.240 nan 0.000 0.491 264 T N 0.766 115.557 114.554 0.396 0.000 2.894 264 T HA 0.624 4.974 4.350 -0.000 0.000 0.309 264 T C 0.735 175.532 174.700 0.163 0.000 1.208 264 T CA 0.968 63.215 62.100 0.246 0.000 1.016 264 T CB 0.903 69.906 68.868 0.226 0.000 1.192 264 T HN 1.737 nan 8.240 nan 0.000 0.491 265 G N 1.854 110.720 108.800 0.110 0.000 2.238 265 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 265 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 265 G C 0.432 175.374 174.900 0.070 0.000 0.996 265 G CA 0.424 45.570 45.100 0.077 0.000 0.632 265 G HN 1.166 nan 8.290 nan 0.000 0.503 266 S N 0.123 115.871 115.700 0.080 0.000 2.572 266 S HA 0.429 4.899 4.470 -0.000 0.000 0.279 266 S C 1.340 175.971 174.600 0.051 0.000 1.341 266 S CA 0.701 58.940 58.200 0.064 0.000 1.043 266 S CB 0.967 64.207 63.200 0.067 0.000 0.887 266 S HN 0.420 nan 8.310 nan 0.000 0.516 267 Q N 1.923 121.748 119.800 0.041 0.000 2.360 267 Q HA 0.260 4.600 4.340 -0.000 0.000 0.202 267 Q C 0.703 176.722 176.000 0.031 0.000 0.915 267 Q CA -0.092 55.732 55.803 0.034 0.000 0.943 267 Q CB 0.229 28.983 28.738 0.028 0.000 1.064 267 Q HN 0.757 nan 8.270 nan 0.000 0.511 268 A N 1.673 124.513 122.820 0.033 0.000 2.448 268 A HA 0.208 4.527 4.320 -0.000 0.000 0.239 268 A C 0.718 178.319 177.584 0.027 0.000 1.080 268 A CA -0.148 51.905 52.037 0.027 0.000 0.779 268 A CB 0.118 19.133 19.000 0.026 0.000 1.026 268 A HN 0.315 nan 8.150 nan 0.000 0.499 269 T N -0.341 114.226 114.554 0.021 0.000 2.856 269 T HA 0.209 4.558 4.350 -0.000 0.000 0.306 269 T C 1.127 175.841 174.700 0.022 0.000 1.062 269 T CA 0.476 62.589 62.100 0.020 0.000 1.083 269 T CB 0.260 69.137 68.868 0.014 0.000 0.984 269 T HN 0.615 nan 8.240 nan 0.000 0.542 270 M N 1.100 120.714 119.600 0.023 0.000 2.073 270 M HA -0.095 4.385 4.480 -0.000 0.000 0.258 270 M C 1.562 177.872 176.300 0.016 0.000 1.070 270 M CA 1.815 57.129 55.300 0.024 0.000 1.103 270 M CB -1.369 31.245 32.600 0.024 0.000 1.321 270 M HN 0.765 nan 8.290 nan 0.000 0.405 271 D N -0.369 120.037 120.400 0.011 0.000 2.149 271 D HA -0.185 4.455 4.640 -0.000 0.000 0.198 271 D C 2.001 178.303 176.300 0.002 0.000 0.990 271 D CA 1.520 55.522 54.000 0.004 0.000 0.839 271 D CB -0.285 40.517 40.800 0.002 0.000 0.948 271 D HN 0.497 nan 8.370 nan 0.000 0.460 272 E N 0.693 120.897 120.200 0.006 0.000 2.072 272 E HA -0.048 4.302 4.350 -0.000 0.000 0.190 272 E C 1.995 178.598 176.600 0.004 0.000 0.982 272 E CA 0.882 57.284 56.400 0.004 0.000 0.803 272 E CB 0.062 29.767 29.700 0.008 0.000 0.755 272 E HN 0.141 nan 8.360 nan 0.000 0.453 273 R N 0.087 120.595 120.500 0.012 0.000 2.092 273 R HA -0.043 4.297 4.340 -0.000 0.000 0.231 273 R C 2.000 178.302 176.300 0.004 0.000 1.119 273 R CA 1.283 57.392 56.100 0.015 0.000 0.970 273 R CB -0.314 30.003 30.300 0.029 0.000 0.864 273 R HN 0.188 nan 8.270 nan 0.000 0.440 274 N N 0.737 119.439 118.700 0.003 0.000 2.104 274 N HA -0.196 4.544 4.740 -0.000 0.000 0.190 274 N C 1.697 177.198 175.510 -0.015 0.000 1.024 274 N CA 1.160 54.207 53.050 -0.005 0.000 0.853 274 N CB -0.279 38.206 38.487 -0.005 0.000 1.008 274 N HN 0.242 nan 8.380 nan 0.000 0.424 275 R N 0.765 121.256 120.500 -0.014 0.000 2.075 275 R HA -0.060 4.279 4.340 -0.000 0.000 0.232 275 R C 1.647 177.931 176.300 -0.028 0.000 1.126 275 R CA 1.101 57.188 56.100 -0.022 0.000 0.963 275 R CB 0.073 30.362 30.300 -0.018 0.000 0.858 275 R HN 0.157 nan 8.270 nan 0.000 0.435 276 Q N 0.579 120.364 119.800 -0.025 0.000 2.124 276 Q HA -0.127 4.212 4.340 -0.000 0.000 0.202 276 Q C 2.205 178.177 176.000 -0.047 0.000 0.977 276 Q CA 1.346 57.128 55.803 -0.036 0.000 0.850 276 Q CB -0.153 28.568 28.738 -0.029 0.000 0.901 276 Q HN 0.484 nan 8.270 nan 0.000 0.429 277 I N 0.461 121.009 120.570 -0.036 0.000 2.252 277 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 277 I C 2.247 178.340 176.117 -0.039 0.000 1.102 277 I CA 0.948 62.224 61.300 -0.039 0.000 1.385 277 I CB -0.354 37.628 38.000 -0.030 0.000 1.064 277 I HN 0.063 nan 8.210 nan 0.000 0.414 278 A N 0.323 123.121 122.820 -0.037 0.000 1.933 278 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 278 A C 2.180 179.734 177.584 -0.049 0.000 1.175 278 A CA 1.604 53.616 52.037 -0.042 0.000 0.628 278 A CB -0.505 18.471 19.000 -0.041 0.000 0.814 278 A HN 0.438 nan 8.150 nan 0.000 0.444 279 E N -0.491 119.678 120.200 -0.052 0.000 2.152 279 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 279 E C 1.806 178.366 176.600 -0.066 0.000 0.983 279 E CA 0.876 57.242 56.400 -0.057 0.000 0.818 279 E CB -0.222 29.445 29.700 -0.054 0.000 0.758 279 E HN 0.711 nan 8.360 nan 0.000 0.467 280 I N 0.844 121.362 120.570 -0.085 0.000 2.226 280 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 280 I C 2.545 178.630 176.117 -0.053 0.000 1.100 280 I CA 1.160 62.386 61.300 -0.124 0.000 1.374 280 I CB -0.531 37.352 38.000 -0.196 0.000 1.057 280 I HN 0.151 nan 8.210 nan 0.000 0.413 281 G N 0.635 109.422 108.800 -0.021 0.000 2.446 281 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.217 281 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.217 281 G C 1.859 176.749 174.900 -0.017 0.000 1.168 281 G CA 0.929 46.034 45.100 0.009 0.000 0.771 281 G HN 0.500 nan 8.290 nan 0.000 0.551 282 A N 0.294 123.083 122.820 -0.052 0.000 1.933 282 A HA 0.006 4.325 4.320 -0.000 0.000 0.218 282 A C 2.638 180.192 177.584 -0.050 0.000 1.175 282 A CA 2.310 54.298 52.037 -0.081 0.000 0.628 282 A CB -0.756 18.195 19.000 -0.082 0.000 0.814 282 A HN 0.439 nan 8.150 nan 0.000 0.444 283 S N 0.079 115.776 115.700 -0.005 0.000 2.355 283 S HA -0.132 4.338 4.470 -0.000 0.000 0.222 283 S C 2.039 176.739 174.600 0.167 0.000 1.031 283 S CA 1.475 59.720 58.200 0.075 0.000 0.993 283 S CB -0.547 62.685 63.200 0.053 0.000 0.859 283 S HN 0.695 nan 8.310 nan 0.000 0.453 284 L N -0.256 121.064 121.223 0.163 0.000 2.201 284 L HA 0.027 4.367 4.340 -0.000 0.000 0.212 284 L C 2.111 179.204 176.870 0.372 0.000 1.105 284 L CA 1.700 56.709 54.840 0.283 0.000 0.775 284 L CB -0.964 41.291 42.059 0.327 0.000 0.913 284 L HN 0.351 nan 8.230 nan 0.000 0.440 285 I N 0.913 121.599 120.570 0.193 0.000 2.286 285 I HA -0.227 3.942 4.170 -0.000 0.000 0.245 285 I C 2.869 179.004 176.117 0.031 0.000 1.104 285 I CA 1.271 62.602 61.300 0.053 0.000 1.397 285 I CB -0.217 37.583 38.000 -0.334 0.000 1.072 285 I HN 0.303 nan 8.210 nan 0.000 0.417 286 K N 0.721 121.072 120.400 -0.082 0.000 2.063 286 K HA -0.219 4.100 4.320 -0.000 0.000 0.208 286 K C 1.375 177.787 176.600 -0.313 0.000 1.048 286 K CA 1.805 57.941 56.287 -0.252 0.000 0.928 286 K CB -0.135 32.115 32.500 -0.417 0.000 0.713 286 K HN 0.426 nan 8.250 nan 0.000 0.442 287 H N -1.486 117.632 119.070 0.080 0.000 2.538 287 H HA 0.082 4.637 4.556 -0.001 0.000 0.286 287 H C -0.146 175.326 175.328 0.241 0.000 1.035 287 H CA -0.496 55.592 56.048 0.067 0.000 1.169 287 H CB 0.139 29.845 29.762 -0.094 0.000 1.417 287 H HN 0.223 nan 8.280 nan 0.000 0.567 288 W N 0.000 121.398 121.300 0.163 0.000 2.388 288 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 288 W CA 0.000 57.460 57.345 0.191 0.000 1.226 288 W CB 0.000 29.643 29.460 0.305 0.000 1.126 288 W HN 0.000 nan 8.180 nan 0.000 0.535