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 3n6j_1_D DATA FIRST_RESID 8 DATA SEQUENCE VPVITDXKVI PVAGHDSXLX NVGGAHSPYF TRNIVILTDN SGHTGVGEAP DATA SEQUENCE GGATIENALT EAIPHVVGRP ISILNKIVND XHNGYLDADY DTFGKGAWTF DATA SEQUENCE ELRVNAVAAL EAALLDLXGQ FLGVPVAELL GPGKQRDEVT VLGYLFYVGD DATA SEQUENCE DKITDLPYQQ PVTGKHEWYD IRRKKAXDTQ AVIELAAASK DRYGFKDFKL DATA SEQUENCE KGGVFEGSKE IDTVIELKKH FPDARITLDP NGCWSLDEAI QLCKGLNDVL DATA SEQUENCE TYAEDPCIGE NGYSGREIXA EFRRRTGIPT ATNXIATNWR EXCHAIXLQS DATA SEQUENCE VDIPLADPHF WTLTGASRVA QLCNEWGLTW GCHSNNHFDI SLAXFSHVGA DATA SEQUENCE AAPGNPTALD THWIWQEGDF YLTKNPLEIK DGKIKLNDKP GLGIELNXDN DATA SEQUENCE VLKAHELHKK LPNGARNDAI PXQFYYPGWK FDRKRPAXVR 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 175.959 176.094 -0.224 0.000 1.182 8 V CA 0.000 62.174 62.300 -0.211 0.000 1.235 8 V CB 0.000 31.744 31.823 -0.131 0.000 1.184 9 P HA 0.114 nan 4.420 nan 0.000 0.259 9 P C -0.287 176.930 177.300 -0.139 0.000 1.163 9 P CA 0.479 63.466 63.100 -0.188 0.000 0.760 9 P CB 0.550 32.125 31.700 -0.209 0.000 0.762 10 V N 5.313 125.176 119.914 -0.085 0.000 2.472 10 V HA 0.293 4.412 4.120 -0.002 0.000 0.290 10 V C 0.706 176.773 176.094 -0.046 0.000 1.037 10 V CA -0.749 61.514 62.300 -0.063 0.000 0.908 10 V CB 1.359 33.153 31.823 -0.048 0.000 0.985 10 V HN 0.358 nan 8.190 nan 0.000 0.454 11 I N 3.872 124.419 120.570 -0.037 0.000 2.588 11 I HA 0.192 4.361 4.170 -0.002 0.000 0.283 11 I C 1.494 177.598 176.117 -0.022 0.000 1.119 11 I CA 0.349 61.634 61.300 -0.025 0.000 1.419 11 I CB 1.238 39.227 38.000 -0.018 0.000 1.394 11 I HN 0.912 nan 8.210 nan 0.000 0.562 12 T N -0.142 114.401 114.554 -0.019 0.000 3.071 12 T HA 0.158 4.507 4.350 -0.002 0.000 0.239 12 T C 0.303 174.993 174.700 -0.017 0.000 0.997 12 T CA 0.063 62.151 62.100 -0.019 0.000 1.134 12 T CB 0.136 68.992 68.868 -0.020 0.000 0.928 12 T HN 0.584 nan 8.240 nan 0.000 0.453 16 V N 5.724 125.611 119.914 -0.046 0.000 2.326 16 V HA 0.609 4.728 4.120 -0.002 0.000 0.281 16 V C -1.282 174.759 176.094 -0.087 0.000 1.015 16 V CA -0.391 61.883 62.300 -0.043 0.000 0.823 16 V CB 0.633 32.447 31.823 -0.016 0.000 1.009 16 V HN 0.615 nan 8.190 nan 0.000 0.436 17 I N 9.868 130.378 120.570 -0.100 0.000 2.420 17 I HA 0.454 4.623 4.170 -0.002 0.000 0.282 17 I C -2.277 173.766 176.117 -0.124 0.000 1.019 17 I CA -2.033 59.165 61.300 -0.170 0.000 1.130 17 I CB 2.270 40.150 38.000 -0.200 0.000 1.262 17 I HN 0.452 nan 8.210 nan 0.000 0.454 18 P HA 0.137 nan 4.420 nan 0.000 0.268 18 P C -0.848 176.327 177.300 -0.207 0.000 1.205 18 P CA -0.022 62.891 63.100 -0.311 0.000 0.771 18 P CB 1.088 32.309 31.700 -0.798 0.000 0.858 19 V N -0.882 118.950 119.914 -0.136 0.000 2.808 19 V HA 0.826 4.945 4.120 -0.002 0.000 0.308 19 V C -0.226 175.879 176.094 0.019 0.000 1.099 19 V CA -1.328 60.966 62.300 -0.009 0.000 0.920 19 V CB 1.372 33.196 31.823 0.002 0.000 1.014 19 V HN 0.701 nan 8.190 nan 0.000 0.425 20 A N 2.373 125.186 122.820 -0.012 0.000 2.239 20 A HA 1.068 5.387 4.320 -0.002 0.000 0.303 20 A C 0.504 177.955 177.584 -0.223 0.000 1.114 20 A CA 0.002 51.946 52.037 -0.154 0.000 0.871 20 A CB 1.172 20.041 19.000 -0.219 0.000 1.201 20 A HN 2.303 nan 8.150 nan 0.000 0.506 21 G N -1.588 106.894 108.800 -0.530 0.000 2.600 21 G HA2 0.533 4.492 3.960 -0.002 0.000 0.293 21 G HA3 0.533 4.492 3.960 -0.002 0.000 0.293 21 G C -1.704 172.993 174.900 -0.340 0.000 1.408 21 G CA -0.638 44.128 45.100 -0.556 0.000 0.782 21 G HN 0.716 nan 8.290 nan 0.000 0.482 22 H N 0.153 119.332 119.070 0.181 0.000 2.458 22 H HA 0.672 5.227 4.556 -0.002 0.000 0.330 22 H C -1.034 174.441 175.328 0.246 0.000 1.111 22 H CA -0.009 56.147 56.048 0.179 0.000 1.245 22 H CB 2.212 32.014 29.762 0.067 0.000 1.456 22 H HN 0.550 nan 8.280 nan 0.000 0.488 23 D N 0.184 120.731 120.400 0.244 0.000 2.570 23 D HA 0.357 4.996 4.640 -0.002 0.000 0.244 23 D C -0.562 175.742 176.300 0.006 0.000 1.178 23 D CA -0.367 53.656 54.000 0.039 0.000 0.881 23 D CB 1.781 42.568 40.800 -0.022 0.000 1.453 23 D HN 0.366 nan 8.370 nan 0.000 0.447 29 V N -0.786 119.319 119.914 0.318 0.000 2.358 29 V HA 0.013 4.132 4.120 -0.002 0.000 0.246 29 V C 2.442 178.954 176.094 0.697 0.000 1.047 29 V CA 2.046 64.648 62.300 0.504 0.000 1.035 29 V CB -1.446 30.759 31.823 0.638 0.000 0.658 29 V HN 0.876 nan 8.190 nan 0.000 0.452 30 G N -0.416 108.640 108.800 0.426 0.000 2.479 30 G HA2 0.304 4.263 3.960 -0.002 0.000 0.220 30 G HA3 0.304 4.263 3.960 -0.002 0.000 0.220 30 G C 0.823 175.848 174.900 0.209 0.000 1.115 30 G CA 1.292 46.490 45.100 0.164 0.000 0.757 30 G HN 1.148 nan 8.290 nan 0.000 0.560 31 G N -1.342 107.473 108.800 0.024 0.000 2.225 31 G HA2 0.475 4.434 3.960 -0.002 0.000 0.203 31 G HA3 0.475 4.434 3.960 -0.002 0.000 0.203 31 G C -0.728 174.062 174.900 -0.183 0.000 1.335 31 G CA -0.121 44.788 45.100 -0.319 0.000 1.183 31 G HN 1.208 nan 8.290 nan 0.000 0.488 32 A N -0.041 122.679 122.820 -0.166 0.000 2.271 32 A HA 0.720 5.039 4.320 -0.002 0.000 0.317 32 A C 0.029 177.645 177.584 0.054 0.000 1.245 32 A CA -0.362 51.648 52.037 -0.045 0.000 0.857 32 A CB 0.047 19.038 19.000 -0.016 0.000 1.175 32 A HN 0.745 nan 8.150 nan 0.000 0.512 33 H N 2.401 121.380 119.070 -0.152 0.000 3.226 33 H HA 0.032 4.587 4.556 -0.002 0.000 0.260 33 H C 1.117 176.401 175.328 -0.073 0.000 0.967 33 H CA 0.573 56.512 56.048 -0.182 0.000 1.435 33 H CB 0.601 30.164 29.762 -0.331 0.000 1.533 33 H HN 0.800 nan 8.280 nan 0.000 0.525 34 S N 5.541 121.212 115.700 -0.049 0.000 2.554 34 S HA -0.049 4.420 4.470 -0.002 0.000 0.290 34 S C -1.046 173.326 174.600 -0.380 0.000 1.309 34 S CA -1.198 56.890 58.200 -0.186 0.000 1.047 34 S CB 0.725 63.852 63.200 -0.123 0.000 0.828 34 S HN 0.540 nan 8.310 nan 0.000 0.509 35 P HA -0.009 nan 4.420 nan 0.000 0.229 35 P C -0.709 176.186 177.300 -0.676 0.000 1.150 35 P CA 1.118 63.641 63.100 -0.962 0.000 0.765 35 P CB -0.248 30.656 31.700 -1.327 0.000 0.783 36 Y N 0.222 120.412 120.300 -0.184 0.000 2.391 36 Y HA 0.463 5.012 4.550 -0.002 0.000 0.341 36 Y C 0.312 176.169 175.900 -0.072 0.000 0.965 36 Y CA -1.688 56.319 58.100 -0.155 0.000 1.067 36 Y CB 1.146 39.477 38.460 -0.216 0.000 1.199 36 Y HN -0.211 nan 8.280 nan 0.000 0.450 37 F N -0.203 119.730 119.950 -0.029 0.000 2.522 37 F HA 0.906 5.432 4.527 -0.002 0.000 0.324 37 F C -0.352 175.441 175.800 -0.012 0.000 1.077 37 F CA -1.168 56.776 58.000 -0.094 0.000 0.944 37 F CB 1.402 40.292 39.000 -0.183 0.000 1.175 37 F HN 0.405 nan 8.300 nan 0.000 0.468 38 T N 1.344 115.917 114.554 0.032 0.000 2.859 38 T HA 0.780 5.129 4.350 -0.002 0.000 0.281 38 T C -0.516 174.255 174.700 0.118 0.000 1.005 38 T CA -0.966 61.155 62.100 0.035 0.000 1.025 38 T CB 1.690 70.614 68.868 0.093 0.000 0.977 38 T HN 0.809 nan 8.240 nan 0.000 0.458 39 R N 2.107 122.678 120.500 0.119 0.000 2.836 39 R HA 0.519 4.858 4.340 -0.002 0.000 0.269 39 R C -1.191 175.171 176.300 0.104 0.000 1.010 39 R CA -0.984 55.228 56.100 0.187 0.000 0.930 39 R CB 1.736 32.233 30.300 0.329 0.000 1.218 39 R HN 0.633 nan 8.270 nan 0.000 0.473 40 N N 1.382 120.149 118.700 0.113 0.000 2.442 40 N HA 0.344 5.083 4.740 -0.002 0.000 0.274 40 N C -0.678 174.873 175.510 0.067 0.000 1.002 40 N CA -0.525 52.555 53.050 0.050 0.000 0.910 40 N CB 1.647 40.161 38.487 0.045 0.000 1.244 40 N HN 0.359 nan 8.380 nan 0.000 0.492 41 I N 2.329 122.917 120.570 0.030 0.000 2.342 41 I HA 0.269 4.438 4.170 -0.002 0.000 0.291 41 I C 0.329 176.452 176.117 0.010 0.000 1.010 41 I CA -0.705 60.614 61.300 0.031 0.000 1.308 41 I CB 1.045 39.050 38.000 0.007 0.000 1.400 41 I HN 0.073 nan 8.210 nan 0.000 0.488 42 V N 7.945 127.872 119.914 0.022 0.000 2.465 42 V HA 0.429 4.548 4.120 -0.002 0.000 0.279 42 V C 0.257 176.352 176.094 0.001 0.000 1.045 42 V CA -0.430 61.877 62.300 0.011 0.000 0.938 42 V CB 1.590 33.426 31.823 0.021 0.000 0.986 42 V HN 0.440 nan 8.190 nan 0.000 0.467 43 I N 6.016 126.581 120.570 -0.007 0.000 2.517 43 I HA 0.378 4.547 4.170 -0.002 0.000 0.280 43 I C -0.348 175.765 176.117 -0.007 0.000 1.061 43 I CA -0.119 61.175 61.300 -0.010 0.000 1.091 43 I CB 1.357 39.346 38.000 -0.019 0.000 1.205 43 I HN 0.424 nan 8.210 nan 0.000 0.459 44 L N 4.785 126.007 121.223 -0.002 0.000 2.472 44 L HA 0.706 5.045 4.340 -0.002 0.000 0.256 44 L C -0.005 176.867 176.870 0.003 0.000 1.111 44 L CA -0.375 54.465 54.840 -0.000 0.000 0.800 44 L CB 1.421 43.481 42.059 0.002 0.000 1.286 44 L HN 0.463 nan 8.230 nan 0.000 0.479 45 T N -0.976 113.579 114.554 0.003 0.000 3.041 45 T HA 0.332 4.681 4.350 -0.002 0.000 0.321 45 T C -1.381 173.320 174.700 0.002 0.000 1.184 45 T CA -0.960 61.145 62.100 0.008 0.000 1.050 45 T CB 1.779 70.647 68.868 -0.001 0.000 1.159 45 T HN 0.634 nan 8.240 nan 0.000 0.469 46 D N 0.584 120.991 120.400 0.012 0.000 2.387 46 D HA 0.255 4.894 4.640 -0.002 0.000 0.255 46 D C 0.729 177.013 176.300 -0.027 0.000 1.081 46 D CA -0.953 53.043 54.000 -0.007 0.000 0.994 46 D CB 0.521 41.325 40.800 0.007 0.000 1.127 46 D HN 0.392 nan 8.370 nan 0.000 0.513 47 N N -0.804 117.873 118.700 -0.038 0.000 2.416 47 N HA -0.075 4.664 4.740 -0.002 0.000 0.215 47 N C 0.211 175.684 175.510 -0.062 0.000 1.208 47 N CA -0.058 52.965 53.050 -0.045 0.000 0.834 47 N CB -0.385 38.079 38.487 -0.038 0.000 1.072 47 N HN 0.355 nan 8.380 nan 0.000 0.472 48 S N -2.964 112.682 115.700 -0.090 0.000 2.603 48 S HA 0.414 4.883 4.470 -0.002 0.000 0.232 48 S C 1.273 175.678 174.600 -0.325 0.000 1.016 48 S CA 0.117 58.215 58.200 -0.170 0.000 0.976 48 S CB -0.102 63.022 63.200 -0.127 0.000 0.921 48 S HN 0.458 nan 8.310 nan 0.000 0.516 49 G N 0.864 109.546 108.800 -0.197 0.000 2.195 49 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.246 49 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.246 49 G C -0.082 174.763 174.900 -0.092 0.000 0.984 49 G CA 0.109 45.117 45.100 -0.153 0.000 0.633 49 G HN 0.727 nan 8.290 nan 0.000 0.525 50 H N 0.762 119.839 119.070 0.012 0.000 2.629 50 H HA 0.514 5.069 4.556 -0.002 0.000 0.357 50 H C 0.136 175.464 175.328 0.001 0.000 1.121 50 H CA 0.583 56.638 56.048 0.012 0.000 1.406 50 H CB 0.948 30.727 29.762 0.028 0.000 1.456 50 H HN 0.124 nan 8.280 nan 0.000 0.579 51 T N 2.161 116.800 114.554 0.141 0.000 2.771 51 T HA 0.430 4.779 4.350 -0.002 0.000 0.281 51 T C 0.266 174.985 174.700 0.032 0.000 0.982 51 T CA -0.790 61.346 62.100 0.059 0.000 0.978 51 T CB 1.054 69.944 68.868 0.036 0.000 0.930 51 T HN 0.755 nan 8.240 nan 0.000 0.447 52 G N 1.749 110.559 108.800 0.017 0.000 2.609 52 G HA2 0.644 4.603 3.960 -0.002 0.000 0.308 52 G HA3 0.644 4.603 3.960 -0.002 0.000 0.308 52 G C -0.557 174.338 174.900 -0.008 0.000 1.369 52 G CA -0.696 44.401 45.100 -0.005 0.000 0.958 52 G HN 0.815 nan 8.290 nan 0.000 0.499 53 V N 0.551 120.455 119.914 -0.017 0.000 3.046 53 V HA 1.076 5.195 4.120 -0.002 0.000 0.316 53 V C 0.267 176.355 176.094 -0.011 0.000 1.104 53 V CA -0.280 62.015 62.300 -0.009 0.000 1.006 53 V CB 1.757 33.578 31.823 -0.004 0.000 1.058 53 V HN 1.289 nan 8.190 nan 0.000 0.440 54 G N 0.674 109.477 108.800 0.005 0.000 2.708 54 G HA2 0.683 4.642 3.960 -0.002 0.000 0.289 54 G HA3 0.683 4.642 3.960 -0.002 0.000 0.289 54 G C -1.734 173.193 174.900 0.045 0.000 1.416 54 G CA -0.498 44.607 45.100 0.008 0.000 0.829 54 G HN 1.118 nan 8.290 nan 0.000 0.480 55 E N -0.538 119.701 120.200 0.064 0.000 2.287 55 E HA 0.589 4.938 4.350 -0.002 0.000 0.274 55 E C -0.825 175.888 176.600 0.188 0.000 0.896 55 E CA -0.793 55.697 56.400 0.150 0.000 0.788 55 E CB 1.855 31.696 29.700 0.234 0.000 1.244 55 E HN 0.821 nan 8.360 nan 0.000 0.408 56 A N 4.588 127.535 122.820 0.212 0.000 2.350 56 A HA 0.799 5.118 4.320 -0.002 0.000 0.318 56 A C -2.670 175.086 177.584 0.286 0.000 1.132 56 A CA -1.775 50.420 52.037 0.263 0.000 0.811 56 A CB 1.080 20.187 19.000 0.178 0.000 1.313 56 A HN 0.460 nan 8.150 nan 0.000 0.454 57 P HA 0.156 nan 4.420 nan 0.000 0.267 57 P C 0.410 177.819 177.300 0.182 0.000 1.201 57 P CA 0.583 63.822 63.100 0.232 0.000 0.775 57 P CB 0.408 32.266 31.700 0.263 0.000 0.854 58 G N 0.675 109.564 108.800 0.148 0.000 2.503 58 G HA2 0.528 4.488 3.960 -0.002 0.000 0.257 58 G HA3 0.528 4.488 3.960 -0.002 0.000 0.257 58 G C -0.218 174.759 174.900 0.129 0.000 1.214 58 G CA -0.038 45.138 45.100 0.126 0.000 0.839 58 G HN 0.734 nan 8.290 nan 0.000 0.559 59 G N -1.244 107.629 108.800 0.122 0.000 2.380 59 G HA2 0.578 4.537 3.960 -0.002 0.000 0.305 59 G HA3 0.578 4.537 3.960 -0.002 0.000 0.305 59 G C 0.386 175.346 174.900 0.100 0.000 1.672 59 G CA 0.158 45.326 45.100 0.114 0.000 0.904 59 G HN 1.270 nan 8.290 nan 0.000 0.686 60 A N 0.919 123.797 122.820 0.097 0.000 1.908 60 A HA 0.053 4.372 4.320 -0.002 0.000 0.218 60 A C 2.483 180.100 177.584 0.056 0.000 1.181 60 A CA 2.952 55.037 52.037 0.081 0.000 0.627 60 A CB -0.809 18.233 19.000 0.069 0.000 0.818 60 A HN 1.154 nan 8.150 nan 0.000 0.445 61 T N 0.226 114.808 114.554 0.047 0.000 2.833 61 T HA -0.050 4.299 4.350 -0.002 0.000 0.269 61 T C 1.721 176.422 174.700 0.003 0.000 1.054 61 T CA 1.491 63.604 62.100 0.022 0.000 1.135 61 T CB -0.355 68.522 68.868 0.016 0.000 0.869 61 T HN 0.490 nan 8.240 nan 0.000 0.466 62 I N 0.629 121.214 120.570 0.025 0.000 2.339 62 I HA -0.012 4.157 4.170 -0.002 0.000 0.245 62 I C 2.699 178.834 176.117 0.031 0.000 1.096 62 I CA 0.834 62.146 61.300 0.020 0.000 1.408 62 I CB -0.431 37.605 38.000 0.061 0.000 1.092 62 I HN 0.227 nan 8.210 nan 0.000 0.423 63 E N 1.879 122.104 120.200 0.041 0.000 2.068 63 E HA -0.311 4.038 4.350 -0.002 0.000 0.207 63 E C 1.927 178.549 176.600 0.037 0.000 1.032 63 E CA 2.168 58.588 56.400 0.034 0.000 0.839 63 E CB -0.009 29.712 29.700 0.035 0.000 0.758 63 E HN 0.413 nan 8.360 nan 0.000 0.457 64 N N 0.383 119.106 118.700 0.039 0.000 2.104 64 N HA -0.185 4.554 4.740 -0.002 0.000 0.190 64 N C 1.687 177.236 175.510 0.064 0.000 1.024 64 N CA 1.449 54.527 53.050 0.045 0.000 0.853 64 N CB -0.678 37.835 38.487 0.043 0.000 1.008 64 N HN 0.311 nan 8.380 nan 0.000 0.424 65 A N 0.745 123.599 122.820 0.058 0.000 2.076 65 A HA -0.052 4.267 4.320 -0.002 0.000 0.220 65 A C 2.299 179.976 177.584 0.155 0.000 1.160 65 A CA 0.910 53.013 52.037 0.110 0.000 0.653 65 A CB -0.540 18.434 19.000 -0.043 0.000 0.801 65 A HN 0.238 nan 8.150 nan 0.000 0.455 66 L N -1.175 120.106 121.223 0.097 0.000 2.249 66 L HA -0.047 4.292 4.340 -0.002 0.000 0.207 66 L C 2.831 179.741 176.870 0.067 0.000 1.090 66 L CA 1.483 56.376 54.840 0.088 0.000 0.802 66 L CB -0.300 41.795 42.059 0.060 0.000 0.947 66 L HN 0.563 nan 8.230 nan 0.000 0.453 67 T N -2.325 112.260 114.554 0.052 0.000 3.067 67 T HA -0.072 4.277 4.350 -0.002 0.000 0.261 67 T C 1.460 176.178 174.700 0.030 0.000 1.110 67 T CA 0.669 62.787 62.100 0.030 0.000 1.113 67 T CB -0.043 68.835 68.868 0.018 0.000 0.917 67 T HN 0.351 nan 8.240 nan 0.000 0.499 68 E N 1.117 121.356 120.200 0.065 0.000 2.150 68 E HA 0.039 4.388 4.350 -0.002 0.000 0.193 68 E C 2.539 179.166 176.600 0.045 0.000 0.985 68 E CA 0.993 57.434 56.400 0.068 0.000 0.814 68 E CB -0.256 29.528 29.700 0.141 0.000 0.752 68 E HN 0.699 nan 8.360 nan 0.000 0.466 69 A N 1.534 124.419 122.820 0.109 0.000 1.968 69 A HA -0.110 4.209 4.320 -0.002 0.000 0.217 69 A C 2.177 179.781 177.584 0.033 0.000 1.169 69 A CA 0.587 52.723 52.037 0.166 0.000 0.638 69 A CB -0.574 18.534 19.000 0.180 0.000 0.812 69 A HN 0.117 nan 8.150 nan 0.000 0.446 70 I N 0.212 120.779 120.570 -0.005 0.000 2.141 70 I HA -0.324 3.845 4.170 -0.002 0.000 0.243 70 I C -0.492 175.581 176.117 -0.074 0.000 1.035 70 I CA 2.270 63.552 61.300 -0.029 0.000 1.302 70 I CB -1.249 36.733 38.000 -0.029 0.000 1.006 70 I HN 0.242 nan 8.210 nan 0.000 0.413 71 P HA -0.180 nan 4.420 nan 0.000 0.215 71 P C 1.319 178.528 177.300 -0.152 0.000 1.157 71 P CA 1.834 64.815 63.100 -0.198 0.000 0.874 71 P CB -0.249 31.257 31.700 -0.322 0.000 0.790 72 H N -1.821 117.245 119.070 -0.008 0.000 2.456 72 H HA -0.058 4.497 4.556 -0.002 0.000 0.296 72 H C 1.604 176.926 175.328 -0.011 0.000 1.079 72 H CA 0.572 56.613 56.048 -0.012 0.000 1.322 72 H CB -0.521 29.231 29.762 -0.017 0.000 1.388 72 H HN -0.007 nan 8.280 nan 0.000 0.538 73 V N 0.091 120.054 119.914 0.082 0.000 2.465 73 V HA -0.062 4.057 4.120 -0.002 0.000 0.230 73 V C 0.995 177.098 176.094 0.015 0.000 1.084 73 V CA 0.170 62.499 62.300 0.047 0.000 1.092 73 V CB -0.154 31.693 31.823 0.041 0.000 0.730 73 V HN 0.047 nan 8.190 nan 0.000 0.491 74 V N 1.718 121.631 119.914 -0.001 0.000 2.584 74 V HA 0.334 4.453 4.120 -0.002 0.000 0.303 74 V C 1.378 177.464 176.094 -0.014 0.000 1.035 74 V CA 1.725 64.018 62.300 -0.011 0.000 1.172 74 V CB -0.371 31.442 31.823 -0.017 0.000 0.896 74 V HN 0.927 nan 8.190 nan 0.000 0.486 75 G N 4.618 113.409 108.800 -0.016 0.000 2.218 75 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.216 75 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.216 75 G C 0.145 175.034 174.900 -0.017 0.000 0.994 75 G CA -0.099 44.990 45.100 -0.017 0.000 0.637 75 G HN 0.622 nan 8.290 nan 0.000 0.505 76 R N 1.557 122.048 120.500 -0.015 0.000 2.536 76 R HA 0.628 4.967 4.340 -0.002 0.000 0.279 76 R C -2.185 174.095 176.300 -0.034 0.000 1.001 76 R CA -1.722 54.367 56.100 -0.018 0.000 1.027 76 R CB 1.074 31.370 30.300 -0.006 0.000 1.096 76 R HN 0.140 nan 8.270 nan 0.000 0.502 77 P HA 0.073 nan 4.420 nan 0.000 0.272 77 P C 0.170 177.427 177.300 -0.073 0.000 1.230 77 P CA 0.042 63.099 63.100 -0.071 0.000 0.788 77 P CB 0.659 32.314 31.700 -0.074 0.000 0.949 78 I N 0.545 121.051 120.570 -0.107 0.000 2.928 78 I HA -0.156 4.013 4.170 -0.002 0.000 0.266 78 I C 2.092 178.157 176.117 -0.087 0.000 1.234 78 I CA 0.992 62.235 61.300 -0.095 0.000 1.483 78 I CB -0.540 37.387 38.000 -0.120 0.000 1.097 78 I HN 0.328 nan 8.210 nan 0.000 0.455 79 S N 1.600 117.239 115.700 -0.101 0.000 2.500 79 S HA -0.078 4.391 4.470 -0.002 0.000 0.239 79 S C 1.503 176.079 174.600 -0.040 0.000 0.989 79 S CA 0.576 58.735 58.200 -0.069 0.000 0.951 79 S CB -0.694 62.462 63.200 -0.072 0.000 0.759 79 S HN 0.699 nan 8.310 nan 0.000 0.523 80 I N -0.888 119.660 120.570 -0.037 0.000 3.856 80 I HA 0.376 4.545 4.170 -0.002 0.000 0.330 80 I C 1.454 177.559 176.117 -0.020 0.000 1.546 80 I CA -0.622 60.663 61.300 -0.025 0.000 1.132 80 I CB -0.027 37.959 38.000 -0.022 0.000 1.157 80 I HN 0.164 nan 8.210 nan 0.000 0.440 81 L N -0.666 120.544 121.223 -0.021 0.000 2.129 81 L HA -0.154 4.185 4.340 -0.002 0.000 0.212 81 L C 1.886 178.751 176.870 -0.009 0.000 1.087 81 L CA 1.740 56.571 54.840 -0.014 0.000 0.757 81 L CB -1.015 41.035 42.059 -0.016 0.000 0.896 81 L HN 0.302 nan 8.230 nan 0.000 0.434 82 N N 1.265 119.960 118.700 -0.010 0.000 2.069 82 N HA -0.178 4.561 4.740 -0.002 0.000 0.191 82 N C 1.811 177.318 175.510 -0.005 0.000 1.031 82 N CA 1.682 54.728 53.050 -0.006 0.000 0.852 82 N CB -0.286 38.196 38.487 -0.008 0.000 1.018 82 N HN 0.475 nan 8.380 nan 0.000 0.423 83 K N 0.743 121.137 120.400 -0.011 0.000 2.002 83 K HA -0.042 4.277 4.320 -0.002 0.000 0.209 83 K C 2.195 178.783 176.600 -0.019 0.000 1.048 83 K CA 0.842 57.120 56.287 -0.015 0.000 0.930 83 K CB -0.367 32.122 32.500 -0.018 0.000 0.714 83 K HN 0.123 nan 8.250 nan 0.000 0.438 84 I N 0.724 121.286 120.570 -0.014 0.000 2.113 84 I HA -0.362 3.807 4.170 -0.002 0.000 0.242 84 I C 2.335 178.445 176.117 -0.011 0.000 1.064 84 I CA 1.403 62.697 61.300 -0.009 0.000 1.320 84 I CB -0.392 37.612 38.000 0.007 0.000 1.028 84 I HN -0.031 nan 8.210 nan 0.000 0.406 85 V N 0.674 120.589 119.914 0.003 0.000 2.307 85 V HA -0.290 3.829 4.120 -0.002 0.000 0.245 85 V C 2.243 178.357 176.094 0.033 0.000 1.045 85 V CA 2.248 64.558 62.300 0.017 0.000 1.024 85 V CB -0.941 30.889 31.823 0.010 0.000 0.651 85 V HN 0.538 nan 8.190 nan 0.000 0.449 86 N N -0.174 118.543 118.700 0.029 0.000 2.036 86 N HA -0.148 4.591 4.740 -0.002 0.000 0.195 86 N C 0.678 176.206 175.510 0.030 0.000 1.037 86 N CA 1.289 54.374 53.050 0.058 0.000 0.855 86 N CB -0.064 38.440 38.487 0.029 0.000 1.033 86 N HN 0.442 nan 8.380 nan 0.000 0.423 90 N N 1.039 119.673 118.700 -0.108 0.000 2.348 90 N HA -0.068 4.671 4.740 -0.002 0.000 0.185 90 N C 1.760 177.154 175.510 -0.193 0.000 1.019 90 N CA 1.292 54.239 53.050 -0.171 0.000 0.880 90 N CB -0.395 38.028 38.487 -0.108 0.000 0.965 90 N HN 0.477 nan 8.380 nan 0.000 0.437 91 G N -2.047 106.595 108.800 -0.263 0.000 2.551 91 G HA2 -0.117 3.843 3.960 -0.002 0.000 0.216 91 G HA3 -0.117 3.843 3.960 -0.002 0.000 0.216 91 G C 1.054 175.765 174.900 -0.315 0.000 1.137 91 G CA 0.190 45.077 45.100 -0.355 0.000 0.798 91 G HN 0.387 nan 8.290 nan 0.000 0.536 92 Y N 0.025 120.269 120.300 -0.094 0.000 2.498 92 Y HA 0.205 4.754 4.550 -0.001 0.000 0.259 92 Y C 2.571 178.358 175.900 -0.188 0.000 1.086 92 Y CA -0.229 57.815 58.100 -0.094 0.000 1.287 92 Y CB 0.193 38.634 38.460 -0.031 0.000 1.146 92 Y HN 0.156 nan 8.280 nan 0.000 0.523 93 L N -1.121 119.990 121.223 -0.186 0.000 2.046 93 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 93 L C 1.415 177.963 176.870 -0.536 0.000 1.077 93 L CA 1.924 56.465 54.840 -0.497 0.000 0.747 93 L CB -0.511 41.143 42.059 -0.676 0.000 0.896 93 L HN -0.020 nan 8.230 nan 0.000 0.432 94 D N 0.809 121.079 120.400 -0.216 0.000 2.117 94 D HA -0.120 4.519 4.640 -0.002 0.000 0.197 94 D C 2.339 178.662 176.300 0.038 0.000 0.987 94 D CA 1.773 55.766 54.000 -0.012 0.000 0.829 94 D CB -0.032 40.790 40.800 0.037 0.000 0.961 94 D HN 0.522 nan 8.370 nan 0.000 0.460 95 A N 0.356 123.191 122.820 0.024 0.000 1.898 95 A HA -0.160 4.159 4.320 -0.002 0.000 0.216 95 A C 1.882 179.484 177.584 0.031 0.000 1.181 95 A CA 1.567 53.634 52.037 0.051 0.000 0.620 95 A CB -0.466 18.584 19.000 0.082 0.000 0.819 95 A HN 0.061 nan 8.150 nan 0.000 0.442 96 D N -1.122 119.258 120.400 -0.032 0.000 2.123 96 D HA -0.157 4.482 4.640 -0.002 0.000 0.196 96 D C 1.708 178.042 176.300 0.057 0.000 0.992 96 D CA 1.319 55.286 54.000 -0.056 0.000 0.833 96 D CB -0.426 40.280 40.800 -0.155 0.000 0.954 96 D HN 0.695 nan 8.370 nan 0.000 0.455 97 Y N 0.982 121.308 120.300 0.042 0.000 2.114 97 Y HA -0.214 4.335 4.550 -0.001 0.000 0.282 97 Y C 2.473 178.416 175.900 0.073 0.000 1.165 97 Y CA 0.753 58.892 58.100 0.065 0.000 1.148 97 Y CB 0.016 38.502 38.460 0.044 0.000 0.972 97 Y HN -0.005 nan 8.280 nan 0.000 0.504 98 D N -0.624 119.904 120.400 0.214 0.000 2.078 98 D HA -0.191 4.448 4.640 -0.002 0.000 0.193 98 D C 2.208 178.564 176.300 0.093 0.000 0.990 98 D CA 2.111 56.184 54.000 0.122 0.000 0.827 98 D CB -0.408 40.444 40.800 0.087 0.000 0.975 98 D HN 0.267 nan 8.370 nan 0.000 0.451 99 T N -0.299 114.308 114.554 0.088 0.000 2.759 99 T HA -0.215 4.134 4.350 -0.002 0.000 0.269 99 T C 1.810 176.569 174.700 0.099 0.000 1.042 99 T CA 0.900 63.040 62.100 0.067 0.000 1.140 99 T CB -0.408 68.486 68.868 0.043 0.000 0.864 99 T HN 0.017 nan 8.240 nan 0.000 0.455 100 F N 1.348 121.272 119.950 -0.043 0.000 2.325 100 F HA 0.266 4.794 4.527 0.001 0.000 0.299 100 F C 2.248 178.007 175.800 -0.067 0.000 1.090 100 F CA 0.692 58.645 58.000 -0.077 0.000 1.392 100 F CB -0.813 38.145 39.000 -0.070 0.000 1.053 100 F HN 0.254 nan 8.300 nan 0.000 0.521 101 G N -0.143 108.642 108.800 -0.024 0.000 2.434 101 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.214 101 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.214 101 G C 1.767 176.580 174.900 -0.145 0.000 1.202 101 G CA 0.604 45.637 45.100 -0.112 0.000 0.788 101 G HN 0.265 nan 8.290 nan 0.000 0.539 102 K N 0.226 120.579 120.400 -0.079 0.000 2.148 102 K HA 0.100 4.419 4.320 -0.002 0.000 0.204 102 K C 1.988 178.530 176.600 -0.097 0.000 1.050 102 K CA 0.656 56.900 56.287 -0.073 0.000 0.942 102 K CB -0.152 32.329 32.500 -0.031 0.000 0.724 102 K HN 0.305 nan 8.250 nan 0.000 0.446 103 G N -0.272 108.462 108.800 -0.109 0.000 2.735 103 G HA2 0.534 4.493 3.960 -0.002 0.000 0.192 103 G HA3 0.534 4.493 3.960 -0.002 0.000 0.192 103 G C -0.984 173.763 174.900 -0.254 0.000 1.547 103 G CA 0.063 45.091 45.100 -0.120 0.000 1.080 103 G HN 0.303 nan 8.290 nan 0.000 0.569 104 A N -2.636 120.000 122.820 -0.307 0.000 1.518 104 A HA 0.354 4.673 4.320 -0.002 0.000 0.231 104 A C -1.194 176.299 177.584 -0.152 0.000 0.946 104 A CA -0.718 51.230 52.037 -0.149 0.000 0.693 104 A CB -0.881 18.108 19.000 -0.018 0.000 0.601 104 A HN 0.616 nan 8.150 nan 0.000 0.324 105 W N 2.073 123.192 121.300 -0.302 0.000 2.193 105 W HA 0.342 5.002 4.660 -0.000 0.000 0.338 105 W C 1.810 177.944 176.519 -0.640 0.000 1.310 105 W CA 1.485 58.513 57.345 -0.528 0.000 1.243 105 W CB 0.708 29.595 29.460 -0.955 0.000 1.165 105 W HN 0.897 nan 8.180 nan 0.000 0.566 106 T N 2.720 117.104 114.554 -0.283 0.000 2.720 106 T HA -0.270 4.079 4.350 -0.002 0.000 0.268 106 T C 1.581 176.044 174.700 -0.395 0.000 1.037 106 T CA 2.108 63.921 62.100 -0.479 0.000 1.144 106 T CB -0.393 68.018 68.868 -0.762 0.000 0.864 106 T HN 0.386 nan 8.240 nan 0.000 0.444 107 F N 1.136 121.086 119.950 0.000 0.000 2.373 107 F HA 0.157 4.683 4.527 -0.001 0.000 0.300 107 F C 1.931 177.761 175.800 0.051 0.000 1.080 107 F CA 0.968 59.004 58.000 0.060 0.000 1.417 107 F CB -0.699 38.355 39.000 0.091 0.000 1.070 107 F HN 0.233 nan 8.300 nan 0.000 0.546 108 E N 0.553 120.737 120.200 -0.026 0.000 2.444 108 E HA 0.103 4.452 4.350 -0.002 0.000 0.191 108 E C 0.534 177.120 176.600 -0.024 0.000 1.041 108 E CA -0.253 56.176 56.400 0.048 0.000 0.883 108 E CB 0.085 29.815 29.700 0.050 0.000 1.024 108 E HN 0.143 nan 8.360 nan 0.000 0.470 109 L N 0.978 122.156 121.223 -0.075 0.000 2.467 109 L HA 0.089 4.428 4.340 -0.002 0.000 0.270 109 L C 1.446 178.266 176.870 -0.085 0.000 1.205 109 L CA 0.651 55.429 54.840 -0.102 0.000 0.828 109 L CB 0.635 42.582 42.059 -0.187 0.000 1.101 109 L HN 0.156 nan 8.230 nan 0.000 0.479 110 R N 1.338 121.743 120.500 -0.158 0.000 2.307 110 R HA -0.029 4.310 4.340 -0.002 0.000 0.199 110 R C 1.624 177.804 176.300 -0.200 0.000 1.000 110 R CA 0.330 56.237 56.100 -0.323 0.000 1.023 110 R CB -0.192 29.699 30.300 -0.681 0.000 0.908 110 R HN 0.541 nan 8.270 nan 0.000 0.473 111 V N 0.339 120.239 119.914 -0.023 0.000 3.041 111 V HA -0.113 4.006 4.120 -0.002 0.000 0.260 111 V C 0.667 176.831 176.094 0.116 0.000 1.105 111 V CA 1.435 63.800 62.300 0.109 0.000 1.125 111 V CB -0.272 31.630 31.823 0.131 0.000 0.730 111 V HN 0.379 nan 8.190 nan 0.000 0.479 112 N N 1.332 120.100 118.700 0.113 0.000 2.223 112 N HA -0.079 4.660 4.740 -0.002 0.000 0.185 112 N C 1.883 177.469 175.510 0.127 0.000 1.016 112 N CA 1.498 54.647 53.050 0.165 0.000 0.863 112 N CB -0.474 38.139 38.487 0.209 0.000 0.983 112 N HN 0.545 nan 8.380 nan 0.000 0.429 113 A N 0.440 123.313 122.820 0.090 0.000 1.902 113 A HA -0.097 4.222 4.320 -0.002 0.000 0.217 113 A C 2.301 179.954 177.584 0.114 0.000 1.181 113 A CA 1.261 53.354 52.037 0.093 0.000 0.623 113 A CB -0.832 18.213 19.000 0.076 0.000 0.818 113 A HN 0.110 nan 8.150 nan 0.000 0.443 114 V N -0.063 119.935 119.914 0.139 0.000 2.261 114 V HA -0.263 3.856 4.120 -0.002 0.000 0.246 114 V C 3.077 179.213 176.094 0.070 0.000 1.047 114 V CA 1.991 64.368 62.300 0.129 0.000 1.015 114 V CB -1.422 30.494 31.823 0.155 0.000 0.642 114 V HN 0.619 nan 8.190 nan 0.000 0.446 115 A N 0.188 123.046 122.820 0.063 0.000 1.892 115 A HA -0.217 4.102 4.320 -0.002 0.000 0.218 115 A C 2.439 180.029 177.584 0.010 0.000 1.188 115 A CA 2.542 54.598 52.037 0.032 0.000 0.631 115 A CB -0.965 18.063 19.000 0.047 0.000 0.822 115 A HN 0.618 nan 8.150 nan 0.000 0.447 116 A N -0.689 122.148 122.820 0.028 0.000 1.933 116 A HA -0.034 4.285 4.320 -0.002 0.000 0.218 116 A C 2.149 179.745 177.584 0.020 0.000 1.175 116 A CA 1.789 53.838 52.037 0.020 0.000 0.628 116 A CB -0.639 18.394 19.000 0.055 0.000 0.814 116 A HN 0.765 nan 8.150 nan 0.000 0.444 117 L N 0.114 121.359 121.223 0.037 0.000 1.970 117 L HA -0.186 4.153 4.340 -0.002 0.000 0.212 117 L C 2.283 179.161 176.870 0.014 0.000 1.071 117 L CA 2.783 57.642 54.840 0.033 0.000 0.751 117 L CB -0.775 41.316 42.059 0.053 0.000 0.889 117 L HN 0.584 nan 8.230 nan 0.000 0.432 118 E N -0.735 119.472 120.200 0.011 0.000 2.130 118 E HA -0.277 4.072 4.350 -0.002 0.000 0.196 118 E C 2.012 178.601 176.600 -0.018 0.000 0.998 118 E CA 1.156 57.554 56.400 -0.002 0.000 0.806 118 E CB -0.157 29.542 29.700 -0.002 0.000 0.738 118 E HN 0.666 nan 8.360 nan 0.000 0.459 119 A N 1.389 124.193 122.820 -0.026 0.000 1.851 119 A HA -0.179 4.140 4.320 -0.002 0.000 0.216 119 A C 2.451 180.009 177.584 -0.043 0.000 1.195 119 A CA 2.209 54.218 52.037 -0.046 0.000 0.622 119 A CB -1.086 17.882 19.000 -0.054 0.000 0.831 119 A HN 0.413 nan 8.150 nan 0.000 0.444 120 A N -0.411 122.394 122.820 -0.025 0.000 1.873 120 A HA -0.136 4.183 4.320 -0.002 0.000 0.218 120 A C 2.239 179.811 177.584 -0.020 0.000 1.193 120 A CA 1.721 53.747 52.037 -0.019 0.000 0.629 120 A CB -0.800 18.197 19.000 -0.004 0.000 0.826 120 A HN 0.498 nan 8.150 nan 0.000 0.447 121 L N -1.064 120.150 121.223 -0.014 0.000 2.012 121 L HA -0.214 4.125 4.340 -0.002 0.000 0.210 121 L C 2.637 179.493 176.870 -0.024 0.000 1.073 121 L CA 1.430 56.261 54.840 -0.015 0.000 0.748 121 L CB -0.478 41.575 42.059 -0.010 0.000 0.891 121 L HN 0.396 nan 8.230 nan 0.000 0.431 122 L N -0.741 120.462 121.223 -0.033 0.000 2.156 122 L HA -0.199 4.140 4.340 -0.002 0.000 0.208 122 L C 2.256 179.087 176.870 -0.064 0.000 1.095 122 L CA 0.733 55.546 54.840 -0.045 0.000 0.770 122 L CB -0.440 41.586 42.059 -0.053 0.000 0.914 122 L HN 0.277 nan 8.230 nan 0.000 0.439 123 D N 0.308 120.664 120.400 -0.075 0.000 2.116 123 D HA -0.140 4.499 4.640 -0.002 0.000 0.193 123 D C 1.191 177.454 176.300 -0.060 0.000 0.998 123 D CA 1.114 55.060 54.000 -0.091 0.000 0.836 123 D CB 0.035 40.790 40.800 -0.075 0.000 0.951 123 D HN 0.077 nan 8.370 nan 0.000 0.449 127 Q N -0.456 119.311 119.800 -0.055 0.000 2.046 127 Q HA 0.066 4.405 4.340 -0.002 0.000 0.200 127 Q C 2.068 178.014 176.000 -0.090 0.000 0.975 127 Q CA 1.488 57.209 55.803 -0.135 0.000 0.836 127 Q CB -0.152 28.441 28.738 -0.242 0.000 0.896 127 Q HN 0.450 nan 8.270 nan 0.000 0.428 128 F N 0.554 120.443 119.950 -0.102 0.000 2.269 128 F HA -0.131 4.395 4.527 -0.002 0.000 0.301 128 F C 1.554 177.339 175.800 -0.026 0.000 1.082 128 F CA 1.008 58.993 58.000 -0.025 0.000 1.360 128 F CB 0.133 39.144 39.000 0.018 0.000 1.041 128 F HN -0.015 nan 8.300 nan 0.000 0.512 129 L N -0.325 120.854 121.223 -0.074 0.000 2.375 129 L HA 0.201 4.540 4.340 -0.002 0.000 0.215 129 L C 1.505 178.285 176.870 -0.150 0.000 1.108 129 L CA 0.742 55.495 54.840 -0.144 0.000 0.830 129 L CB -0.657 41.395 42.059 -0.012 0.000 0.959 129 L HN 0.347 nan 8.230 nan 0.000 0.457 130 G N 1.108 109.835 108.800 -0.123 0.000 2.248 130 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.252 130 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.252 130 G C -0.143 174.716 174.900 -0.068 0.000 1.085 130 G CA 0.215 45.255 45.100 -0.101 0.000 0.845 130 G HN 0.279 nan 8.290 nan 0.000 0.494 131 V N -3.773 116.108 119.914 -0.056 0.000 3.114 131 V HA 0.962 5.081 4.120 -0.002 0.000 0.308 131 V C -2.378 173.700 176.094 -0.028 0.000 1.168 131 V CA -2.481 59.798 62.300 -0.034 0.000 1.015 131 V CB 2.377 34.184 31.823 -0.027 0.000 1.050 131 V HN 0.132 nan 8.190 nan 0.000 0.433 132 P HA 0.233 nan 4.420 nan 0.000 0.274 132 P C 0.967 178.262 177.300 -0.009 0.000 1.237 132 P CA 0.007 63.136 63.100 0.047 0.000 0.793 132 P CB 1.588 33.397 31.700 0.183 0.000 0.977 133 V N 2.076 121.875 119.914 -0.192 0.000 2.469 133 V HA -0.291 3.828 4.120 -0.002 0.000 0.251 133 V C 2.652 178.750 176.094 0.006 0.000 1.064 133 V CA 2.639 64.832 62.300 -0.179 0.000 1.066 133 V CB -1.669 29.920 31.823 -0.390 0.000 0.667 133 V HN 0.687 nan 8.190 nan 0.000 0.461 134 A N -0.217 122.728 122.820 0.208 0.000 1.958 134 A HA -0.324 3.995 4.320 -0.002 0.000 0.221 134 A C 2.187 179.788 177.584 0.028 0.000 1.178 134 A CA 2.360 54.470 52.037 0.121 0.000 0.642 134 A CB -0.466 18.600 19.000 0.111 0.000 0.816 134 A HN 0.552 nan 8.150 nan 0.000 0.453 135 E N -0.129 120.085 120.200 0.023 0.000 2.152 135 E HA -0.021 4.328 4.350 -0.002 0.000 0.192 135 E C 1.773 178.365 176.600 -0.014 0.000 0.983 135 E CA 0.931 57.329 56.400 -0.003 0.000 0.818 135 E CB -0.333 29.365 29.700 -0.004 0.000 0.758 135 E HN 0.642 nan 8.360 nan 0.000 0.467 136 L N -0.141 121.072 121.223 -0.016 0.000 2.217 136 L HA 0.062 4.401 4.340 -0.002 0.000 0.211 136 L C 0.745 177.599 176.870 -0.026 0.000 1.107 136 L CA 0.223 55.051 54.840 -0.019 0.000 0.783 136 L CB -0.309 41.738 42.059 -0.021 0.000 0.919 136 L HN -0.006 nan 8.230 nan 0.000 0.442 137 L N 0.175 121.380 121.223 -0.030 0.000 2.326 137 L HA 0.408 4.747 4.340 -0.002 0.000 0.278 137 L C 1.341 178.173 176.870 -0.064 0.000 1.092 137 L CA 0.065 54.878 54.840 -0.045 0.000 0.810 137 L CB 0.715 42.745 42.059 -0.049 0.000 1.153 137 L HN 0.292 nan 8.230 nan 0.000 0.439 138 G N 4.230 112.987 108.800 -0.071 0.000 2.629 138 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.313 138 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.313 138 G C -1.788 173.071 174.900 -0.068 0.000 1.217 138 G CA 0.202 45.251 45.100 -0.085 0.000 0.994 138 G HN 0.635 nan 8.290 nan 0.000 0.549 139 P HA 0.437 nan 4.420 nan 0.000 0.248 139 P C 0.852 178.123 177.300 -0.048 0.000 1.708 139 P CA 1.431 64.498 63.100 -0.055 0.000 1.062 139 P CB 0.131 31.797 31.700 -0.057 0.000 1.562 140 G N 0.824 109.595 108.800 -0.048 0.000 2.750 140 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.228 140 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.228 140 G C -0.573 174.302 174.900 -0.043 0.000 1.367 140 G CA -0.655 44.422 45.100 -0.038 0.000 0.871 140 G HN 0.547 nan 8.290 nan 0.000 0.560 141 K N 0.033 120.415 120.400 -0.030 0.000 2.469 141 K HA 0.249 4.568 4.320 -0.002 0.000 0.274 141 K C 1.124 177.701 176.600 -0.039 0.000 0.983 141 K CA 0.819 57.086 56.287 -0.033 0.000 0.974 141 K CB 0.257 32.744 32.500 -0.021 0.000 0.913 141 K HN 0.498 nan 8.250 nan 0.000 0.493 142 Q N 2.069 121.843 119.800 -0.045 0.000 2.384 142 Q HA 0.082 4.421 4.340 -0.002 0.000 0.264 142 Q C -0.233 175.749 176.000 -0.031 0.000 0.825 142 Q CA 0.650 56.429 55.803 -0.040 0.000 0.984 142 Q CB 0.882 29.588 28.738 -0.053 0.000 1.183 142 Q HN 0.695 nan 8.270 nan 0.000 0.537 143 R N -0.197 120.283 120.500 -0.033 0.000 2.771 143 R HA 0.493 4.832 4.340 -0.002 0.000 0.274 143 R C -0.901 175.380 176.300 -0.032 0.000 0.987 143 R CA -0.406 55.679 56.100 -0.025 0.000 0.908 143 R CB 0.782 31.072 30.300 -0.017 0.000 1.213 143 R HN -0.282 nan 8.270 nan 0.000 0.468 144 D N 0.329 120.712 120.400 -0.028 0.000 2.317 144 D HA -0.090 4.549 4.640 -0.002 0.000 0.211 144 D C -0.406 175.871 176.300 -0.039 0.000 0.966 144 D CA 0.893 54.871 54.000 -0.035 0.000 0.876 144 D CB 0.369 41.152 40.800 -0.027 0.000 0.927 144 D HN 0.627 nan 8.370 nan 0.000 0.519 145 E N 0.324 120.509 120.200 -0.025 0.000 2.246 145 E HA 0.462 4.811 4.350 -0.002 0.000 0.266 145 E C -1.181 175.420 176.600 0.003 0.000 0.880 145 E CA -0.878 55.513 56.400 -0.014 0.000 0.762 145 E CB 2.181 31.878 29.700 -0.006 0.000 1.180 145 E HN -0.219 nan 8.360 nan 0.000 0.416 146 V N 2.586 122.510 119.914 0.017 0.000 2.481 146 V HA 0.270 4.389 4.120 -0.002 0.000 0.286 146 V C 0.254 176.391 176.094 0.071 0.000 1.042 146 V CA -0.649 61.682 62.300 0.051 0.000 0.928 146 V CB 1.584 33.454 31.823 0.078 0.000 0.986 146 V HN 0.781 nan 8.190 nan 0.000 0.462 147 T N 4.805 119.402 114.554 0.072 0.000 2.832 147 T HA 0.491 4.840 4.350 -0.002 0.000 0.296 147 T C -0.066 174.678 174.700 0.073 0.000 0.968 147 T CA -0.192 61.947 62.100 0.066 0.000 1.107 147 T CB 1.054 69.951 68.868 0.049 0.000 0.916 147 T HN 0.759 nan 8.240 nan 0.000 0.517 148 V N 1.949 121.914 119.914 0.085 0.000 2.960 148 V HA 0.912 5.031 4.120 -0.002 0.000 0.315 148 V C -0.699 175.403 176.094 0.012 0.000 1.087 148 V CA -1.461 60.881 62.300 0.070 0.000 0.982 148 V CB 1.440 33.359 31.823 0.160 0.000 1.039 148 V HN 0.741 nan 8.190 nan 0.000 0.437 149 L N 0.938 122.051 121.223 -0.182 0.000 2.313 149 L HA 1.047 5.386 4.340 -0.002 0.000 0.268 149 L C 0.461 176.687 176.870 -1.075 0.000 1.010 149 L CA -0.508 54.011 54.840 -0.535 0.000 0.814 149 L CB 1.064 42.847 42.059 -0.460 0.000 1.304 149 L HN 0.948 nan 8.230 nan 0.000 0.441 150 G N -0.068 107.615 108.800 -1.863 0.000 2.349 150 G HA2 0.319 4.278 3.960 -0.002 0.000 0.281 150 G HA3 0.319 4.278 3.960 -0.002 0.000 0.281 150 G C -1.305 173.209 174.900 -0.643 0.000 1.182 150 G CA -0.126 43.918 45.100 -1.759 0.000 0.899 150 G HN 0.568 nan 8.290 nan 0.000 0.455 151 Y N 3.732 123.802 120.300 -0.384 0.000 2.595 151 Y HA 0.352 4.901 4.550 -0.002 0.000 0.347 151 Y C 0.505 176.475 175.900 0.116 0.000 1.025 151 Y CA -1.001 57.010 58.100 -0.148 0.000 1.295 151 Y CB 0.373 38.780 38.460 -0.088 0.000 1.147 151 Y HN 0.317 nan 8.280 nan 0.000 0.515 152 L N 5.535 126.887 121.223 0.215 0.000 2.380 152 L HA 0.269 4.608 4.340 -0.002 0.000 0.273 152 L C -0.617 176.294 176.870 0.068 0.000 1.138 152 L CA 0.380 55.374 54.840 0.256 0.000 0.832 152 L CB 0.390 42.487 42.059 0.064 0.000 1.124 152 L HN 0.426 nan 8.230 nan 0.000 0.454 153 F N 0.600 120.689 119.950 0.231 0.000 2.664 153 F HA 0.454 4.980 4.527 -0.002 0.000 0.329 153 F C -0.570 175.182 175.800 -0.079 0.000 1.090 153 F CA -0.686 57.319 58.000 0.008 0.000 0.978 153 F CB 1.312 40.165 39.000 -0.244 0.000 1.378 153 F HN 0.114 nan 8.300 nan 0.000 0.495 154 Y N 0.983 121.430 120.300 0.245 0.000 2.308 154 Y HA 0.546 5.096 4.550 -0.001 0.000 0.329 154 Y C -0.221 175.706 175.900 0.045 0.000 1.111 154 Y CA -0.839 57.367 58.100 0.176 0.000 1.179 154 Y CB 1.109 39.700 38.460 0.219 0.000 1.201 154 Y HN 0.074 nan 8.280 nan 0.000 0.483 155 V N 3.010 123.026 119.914 0.170 0.000 2.435 155 V HA 0.612 4.731 4.120 -0.002 0.000 0.290 155 V C 0.526 176.627 176.094 0.012 0.000 1.030 155 V CA -0.976 61.323 62.300 -0.002 0.000 0.881 155 V CB 1.247 33.057 31.823 -0.021 0.000 0.983 155 V HN 0.956 nan 8.190 nan 0.000 0.445 156 G N 1.617 110.373 108.800 -0.073 0.000 2.448 156 G HA2 0.368 4.327 3.960 -0.002 0.000 0.285 156 G HA3 0.368 4.327 3.960 -0.002 0.000 0.285 156 G C -0.473 174.387 174.900 -0.066 0.000 1.176 156 G CA -0.425 44.674 45.100 -0.001 0.000 0.852 156 G HN 0.835 nan 8.290 nan 0.000 0.530 157 D N 0.604 121.020 120.400 0.027 0.000 2.357 157 D HA 0.070 4.709 4.640 -0.002 0.000 0.265 157 D C 1.215 177.377 176.300 -0.230 0.000 1.334 157 D CA -0.231 53.714 54.000 -0.092 0.000 0.984 157 D CB 0.591 41.354 40.800 -0.061 0.000 1.077 157 D HN 0.353 nan 8.370 nan 0.000 0.514 158 D N 2.785 122.983 120.400 -0.336 0.000 2.310 158 D HA -0.179 4.460 4.640 -0.002 0.000 0.212 158 D C 1.090 177.211 176.300 -0.298 0.000 0.965 158 D CA 0.752 54.474 54.000 -0.462 0.000 0.879 158 D CB -0.038 40.409 40.800 -0.588 0.000 0.921 158 D HN 0.411 nan 8.370 nan 0.000 0.510 159 K N -0.039 120.230 120.400 -0.220 0.000 2.365 159 K HA 0.112 4.431 4.320 -0.002 0.000 0.199 159 K C 1.929 178.412 176.600 -0.194 0.000 1.045 159 K CA 0.269 56.454 56.287 -0.170 0.000 0.962 159 K CB 0.084 32.512 32.500 -0.121 0.000 0.759 159 K HN 0.218 nan 8.250 nan 0.000 0.469 160 I N 1.102 121.520 120.570 -0.253 0.000 2.928 160 I HA -0.112 4.057 4.170 -0.002 0.000 0.266 160 I C 0.875 176.750 176.117 -0.402 0.000 1.234 160 I CA 0.492 61.621 61.300 -0.286 0.000 1.483 160 I CB 0.045 37.810 38.000 -0.390 0.000 1.097 160 I HN 0.171 nan 8.210 nan 0.000 0.455 161 T N -2.317 111.878 114.554 -0.598 0.000 2.895 161 T HA 0.212 4.562 4.350 -0.002 0.000 0.283 161 T C 0.079 174.422 174.700 -0.594 0.000 1.014 161 T CA -0.854 60.544 62.100 -1.170 0.000 1.037 161 T CB 1.625 69.876 68.868 -1.027 0.000 1.006 161 T HN 0.124 nan 8.240 nan 0.000 0.468 162 D N 2.471 122.575 120.400 -0.493 0.000 2.894 162 D HA 0.203 4.842 4.640 -0.002 0.000 0.248 162 D C -0.094 176.167 176.300 -0.065 0.000 1.291 162 D CA -0.429 53.490 54.000 -0.134 0.000 0.840 162 D CB -0.432 40.375 40.800 0.012 0.000 1.044 162 D HN 0.439 nan 8.370 nan 0.000 0.484 163 L N 0.811 121.970 121.223 -0.107 0.000 2.325 163 L HA 0.372 4.711 4.340 -0.002 0.000 0.278 163 L C -1.995 174.846 176.870 -0.050 0.000 1.023 163 L CA -2.244 52.566 54.840 -0.048 0.000 0.811 163 L CB 2.491 44.514 42.059 -0.060 0.000 1.249 163 L HN -0.157 nan 8.230 nan 0.000 0.431 164 P HA 0.046 nan 4.420 nan 0.000 0.226 164 P C -0.967 176.202 177.300 -0.219 0.000 1.783 164 P CA -0.126 62.914 63.100 -0.101 0.000 0.980 164 P CB -0.525 31.161 31.700 -0.024 0.000 1.967 165 Y N 0.546 120.722 120.300 -0.207 0.000 2.442 165 Y HA 0.043 4.591 4.550 -0.002 0.000 0.330 165 Y C 1.691 177.476 175.900 -0.191 0.000 1.129 165 Y CA 0.199 58.169 58.100 -0.218 0.000 1.365 165 Y CB 0.616 38.961 38.460 -0.192 0.000 1.233 165 Y HN 0.265 nan 8.280 nan 0.000 0.529 166 Q N 2.864 122.611 119.800 -0.089 0.000 2.432 166 Q HA -0.002 4.337 4.340 -0.002 0.000 0.264 166 Q C -0.614 175.318 176.000 -0.114 0.000 1.035 166 Q CA -0.613 55.077 55.803 -0.188 0.000 0.908 166 Q CB 0.727 29.212 28.738 -0.421 0.000 1.280 166 Q HN 0.575 nan 8.270 nan 0.000 0.455 167 Q N 2.237 121.970 119.800 -0.112 0.000 2.312 167 Q HA 0.413 4.752 4.340 -0.002 0.000 0.236 167 Q C -2.182 173.775 176.000 -0.071 0.000 0.965 167 Q CA -2.056 53.702 55.803 -0.076 0.000 0.894 167 Q CB 0.230 28.932 28.738 -0.061 0.000 1.225 167 Q HN 0.518 nan 8.270 nan 0.000 0.478 168 P HA 0.016 nan 4.420 nan 0.000 0.267 168 P C -0.816 176.472 177.300 -0.019 0.000 1.200 168 P CA 0.004 63.081 63.100 -0.038 0.000 0.772 168 P CB 0.489 32.166 31.700 -0.038 0.000 0.855 169 V N 3.021 122.943 119.914 0.013 0.000 2.311 169 V HA 0.217 4.336 4.120 -0.002 0.000 0.275 169 V C 0.527 176.647 176.094 0.044 0.000 1.022 169 V CA -0.404 61.906 62.300 0.017 0.000 0.830 169 V CB 0.496 32.314 31.823 -0.008 0.000 1.012 169 V HN 0.596 nan 8.190 nan 0.000 0.452 170 T N 1.576 116.143 114.554 0.021 0.000 2.904 170 T HA 0.623 4.972 4.350 -0.002 0.000 0.290 170 T C 1.291 176.011 174.700 0.033 0.000 1.018 170 T CA 0.359 62.475 62.100 0.026 0.000 1.075 170 T CB 1.575 70.448 68.868 0.010 0.000 0.986 170 T HN 1.331 nan 8.240 nan 0.000 0.523 171 G N 1.308 110.131 108.800 0.038 0.000 2.527 171 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.218 171 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.218 171 G C 0.279 175.219 174.900 0.067 0.000 1.177 171 G CA 0.365 45.490 45.100 0.041 0.000 0.695 171 G HN 0.929 nan 8.290 nan 0.000 0.517 172 K N 0.714 121.175 120.400 0.102 0.000 2.332 172 K HA 0.382 4.701 4.320 -0.002 0.000 0.246 172 K C 0.932 177.660 176.600 0.213 0.000 1.066 172 K CA -0.201 56.193 56.287 0.178 0.000 0.898 172 K CB -0.037 32.609 32.500 0.245 0.000 1.192 172 K HN 0.390 nan 8.250 nan 0.000 0.509 173 H N 1.138 120.327 119.070 0.198 0.000 3.064 173 H HA -0.112 4.443 4.556 -0.002 0.000 0.329 173 H C 0.687 176.088 175.328 0.122 0.000 1.020 173 H CA 1.039 57.164 56.048 0.128 0.000 1.402 173 H CB 0.866 30.677 29.762 0.082 0.000 1.379 173 H HN 0.773 nan 8.280 nan 0.000 0.594 174 E N 5.204 125.149 120.200 -0.426 0.000 2.169 174 E HA -0.250 4.099 4.350 -0.002 0.000 0.202 174 E C 1.887 178.477 176.600 -0.016 0.000 1.016 174 E CA 1.540 57.817 56.400 -0.205 0.000 0.817 174 E CB -0.235 29.324 29.700 -0.236 0.000 0.736 174 E HN 0.830 nan 8.360 nan 0.000 0.462 175 W N 0.084 121.285 121.300 -0.165 0.000 2.350 175 W HA -0.262 4.397 4.660 -0.002 0.000 0.289 175 W C 1.082 177.525 176.519 -0.127 0.000 1.215 175 W CA 1.265 58.550 57.345 -0.100 0.000 1.236 175 W CB -0.220 29.189 29.460 -0.085 0.000 1.130 175 W HN 0.242 nan 8.180 nan 0.000 0.541 176 Y N 0.047 120.396 120.300 0.082 0.000 2.337 176 Y HA -0.184 4.365 4.550 -0.002 0.000 0.293 176 Y C 2.321 178.156 175.900 -0.108 0.000 1.123 176 Y CA 1.380 59.442 58.100 -0.064 0.000 1.201 176 Y CB -0.639 37.845 38.460 0.040 0.000 1.011 176 Y HN -0.112 nan 8.280 nan 0.000 0.545 177 D N 0.128 120.570 120.400 0.071 0.000 2.162 177 D HA -0.125 4.514 4.640 -0.002 0.000 0.203 177 D C 1.848 178.117 176.300 -0.051 0.000 0.967 177 D CA 0.841 54.847 54.000 0.010 0.000 0.840 177 D CB -0.032 40.780 40.800 0.019 0.000 0.972 177 D HN 0.228 nan 8.370 nan 0.000 0.482 178 I N 0.834 121.351 120.570 -0.088 0.000 2.400 178 I HA -0.026 4.143 4.170 -0.002 0.000 0.248 178 I C 2.196 178.213 176.117 -0.167 0.000 1.109 178 I CA 0.648 61.891 61.300 -0.095 0.000 1.425 178 I CB -0.273 37.709 38.000 -0.030 0.000 1.094 178 I HN -0.010 nan 8.210 nan 0.000 0.425 179 R N 0.258 120.525 120.500 -0.388 0.000 2.303 179 R HA -0.082 4.257 4.340 -0.002 0.000 0.225 179 R C 1.179 177.417 176.300 -0.103 0.000 1.114 179 R CA 0.979 56.834 56.100 -0.409 0.000 1.007 179 R CB -0.471 29.209 30.300 -1.034 0.000 0.861 179 R HN 0.221 nan 8.270 nan 0.000 0.471 180 R N 0.700 121.130 120.500 -0.117 0.000 2.397 180 R HA 0.251 4.590 4.340 -0.002 0.000 0.241 180 R C -0.015 176.232 176.300 -0.088 0.000 0.914 180 R CA 0.032 56.082 56.100 -0.084 0.000 1.071 180 R CB 0.516 30.770 30.300 -0.078 0.000 1.116 180 R HN 0.195 nan 8.270 nan 0.000 0.524 181 K N 1.264 121.622 120.400 -0.071 0.000 2.132 181 K HA 0.225 4.544 4.320 -0.002 0.000 0.241 181 K C 0.197 176.772 176.600 -0.041 0.000 1.000 181 K CA -0.615 55.638 56.287 -0.057 0.000 0.911 181 K CB 1.374 33.852 32.500 -0.037 0.000 1.093 181 K HN -0.232 nan 8.250 nan 0.000 0.460 182 K N 1.051 121.432 120.400 -0.031 0.000 2.451 182 K HA 0.144 4.463 4.320 -0.002 0.000 0.280 182 K C -0.922 175.709 176.600 0.051 0.000 1.020 182 K CA 0.075 56.365 56.287 0.005 0.000 1.008 182 K CB 0.561 33.069 32.500 0.013 0.000 0.917 182 K HN 0.652 nan 8.250 nan 0.000 0.478 186 T N 0.186 114.786 114.554 0.077 0.000 2.708 186 T HA -0.224 4.125 4.350 -0.002 0.000 0.266 186 T C 1.718 176.427 174.700 0.014 0.000 1.037 186 T CA 2.566 64.703 62.100 0.062 0.000 1.146 186 T CB -0.291 68.605 68.868 0.047 0.000 0.865 186 T HN 0.627 nan 8.240 nan 0.000 0.435 187 Q N 1.406 121.207 119.800 0.002 0.000 2.364 187 Q HA 0.176 4.515 4.340 -0.002 0.000 0.209 187 Q C 1.892 177.880 176.000 -0.020 0.000 0.977 187 Q CA 1.425 57.212 55.803 -0.028 0.000 0.885 187 Q CB -0.380 28.344 28.738 -0.022 0.000 0.941 187 Q HN 0.463 nan 8.270 nan 0.000 0.464 188 A N 0.108 122.937 122.820 0.015 0.000 1.943 188 A HA 0.115 4.434 4.320 -0.002 0.000 0.213 188 A C 2.181 179.787 177.584 0.036 0.000 1.181 188 A CA 0.708 52.765 52.037 0.034 0.000 0.653 188 A CB -0.384 18.654 19.000 0.062 0.000 0.833 188 A HN 0.222 nan 8.150 nan 0.000 0.451 189 V N 0.127 120.048 119.914 0.011 0.000 2.343 189 V HA -0.254 3.866 4.120 -0.002 0.000 0.247 189 V C 2.375 178.456 176.094 -0.021 0.000 1.051 189 V CA 2.050 64.330 62.300 -0.033 0.000 1.036 189 V CB -0.665 31.063 31.823 -0.158 0.000 0.654 189 V HN 0.519 nan 8.190 nan 0.000 0.451 190 I N 0.115 120.664 120.570 -0.036 0.000 2.208 190 I HA -0.265 3.904 4.170 -0.002 0.000 0.245 190 I C 2.435 178.555 176.117 0.005 0.000 1.097 190 I CA 1.681 62.957 61.300 -0.040 0.000 1.363 190 I CB -0.465 37.419 38.000 -0.193 0.000 1.051 190 I HN 0.364 nan 8.210 nan 0.000 0.413 191 E N -0.160 120.042 120.200 0.003 0.000 2.160 191 E HA -0.219 4.130 4.350 -0.002 0.000 0.195 191 E C 2.240 178.911 176.600 0.120 0.000 0.991 191 E CA 1.147 57.572 56.400 0.043 0.000 0.810 191 E CB -0.146 29.573 29.700 0.032 0.000 0.742 191 E HN 0.484 nan 8.360 nan 0.000 0.466 192 L N -0.027 121.286 121.223 0.149 0.000 2.068 192 L HA -0.020 4.319 4.340 -0.002 0.000 0.204 192 L C 2.586 179.581 176.870 0.210 0.000 1.076 192 L CA 0.737 55.759 54.840 0.302 0.000 0.753 192 L CB -0.482 41.782 42.059 0.340 0.000 0.910 192 L HN 0.101 nan 8.230 nan 0.000 0.439 193 A N 0.296 123.126 122.820 0.016 0.000 2.024 193 A HA -0.147 4.172 4.320 -0.002 0.000 0.220 193 A C 2.443 179.905 177.584 -0.205 0.000 1.164 193 A CA 1.812 53.654 52.037 -0.326 0.000 0.643 193 A CB -0.508 18.031 19.000 -0.769 0.000 0.806 193 A HN 0.429 nan 8.150 nan 0.000 0.451 194 A N -0.578 122.327 122.820 0.141 0.000 1.903 194 A HA 0.379 4.698 4.320 -0.002 0.000 0.213 194 A C 2.439 180.134 177.584 0.184 0.000 1.185 194 A CA 1.463 53.668 52.037 0.279 0.000 0.628 194 A CB -0.803 18.339 19.000 0.237 0.000 0.830 194 A HN 0.907 nan 8.150 nan 0.000 0.446 195 A N 0.489 123.411 122.820 0.171 0.000 1.897 195 A HA -0.055 4.264 4.320 -0.002 0.000 0.215 195 A C 2.525 180.144 177.584 0.058 0.000 1.181 195 A CA 2.211 54.367 52.037 0.199 0.000 0.620 195 A CB -0.949 18.275 19.000 0.374 0.000 0.821 195 A HN 0.920 nan 8.150 nan 0.000 0.443 196 S N -0.337 115.238 115.700 -0.208 0.000 2.368 196 S HA -0.176 4.293 4.470 -0.002 0.000 0.225 196 S C 2.042 176.645 174.600 0.004 0.000 1.030 196 S CA 1.409 59.318 58.200 -0.485 0.000 0.999 196 S CB -0.324 62.566 63.200 -0.518 0.000 0.844 196 S HN 0.423 nan 8.310 nan 0.000 0.459 197 K N 1.554 122.066 120.400 0.186 0.000 1.969 197 K HA -0.204 4.115 4.320 -0.002 0.000 0.216 197 K C 1.963 178.561 176.600 -0.003 0.000 1.048 197 K CA 2.188 58.591 56.287 0.192 0.000 0.948 197 K CB -1.105 31.586 32.500 0.319 0.000 0.726 197 K HN 0.439 nan 8.250 nan 0.000 0.442 198 D N 0.143 120.574 120.400 0.051 0.000 2.204 198 D HA -0.237 4.402 4.640 -0.002 0.000 0.189 198 D C 2.068 178.264 176.300 -0.172 0.000 1.006 198 D CA 1.679 55.694 54.000 0.024 0.000 0.855 198 D CB -0.007 40.897 40.800 0.173 0.000 0.946 198 D HN 0.083 nan 8.370 nan 0.000 0.448 199 R N -1.210 119.060 120.500 -0.383 0.000 2.073 199 R HA -0.089 4.250 4.340 -0.002 0.000 0.229 199 R C 1.730 177.490 176.300 -0.899 0.000 1.120 199 R CA 1.254 56.828 56.100 -0.876 0.000 0.967 199 R CB -0.264 29.218 30.300 -1.364 0.000 0.862 199 R HN 0.427 nan 8.270 nan 0.000 0.436 200 Y N -1.918 118.020 120.300 -0.603 0.000 2.444 200 Y HA 0.275 4.824 4.550 -0.001 0.000 0.252 200 Y C 1.276 176.746 175.900 -0.717 0.000 1.091 200 Y CA 0.349 57.984 58.100 -0.777 0.000 1.276 200 Y CB 0.739 38.383 38.460 -1.360 0.000 1.170 200 Y HN 0.276 nan 8.280 nan 0.000 0.517 201 G N 0.429 108.978 108.800 -0.417 0.000 2.171 201 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.238 201 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.238 201 G C -0.376 174.412 174.900 -0.187 0.000 1.039 201 G CA -0.605 44.356 45.100 -0.230 0.000 0.759 201 G HN 0.091 nan 8.290 nan 0.000 0.501 202 F N -0.034 119.832 119.950 -0.141 0.000 2.578 202 F HA 0.435 4.962 4.527 -0.001 0.000 0.381 202 F C 1.400 177.022 175.800 -0.295 0.000 1.069 202 F CA 0.055 57.851 58.000 -0.340 0.000 1.231 202 F CB 1.325 39.896 39.000 -0.714 0.000 1.086 202 F HN 0.050 nan 8.300 nan 0.000 0.564 203 K N 1.299 121.681 120.400 -0.029 0.000 2.358 203 K HA 0.169 4.488 4.320 -0.002 0.000 0.200 203 K C -0.913 175.628 176.600 -0.099 0.000 1.030 203 K CA 0.244 56.520 56.287 -0.018 0.000 1.097 203 K CB 0.265 32.777 32.500 0.021 0.000 0.862 203 K HN 0.486 nan 8.250 nan 0.000 0.534 204 D N -0.482 119.714 120.400 -0.340 0.000 2.934 204 D HA 0.220 4.859 4.640 -0.002 0.000 0.230 204 D C -1.059 174.796 176.300 -0.741 0.000 1.204 204 D CA -0.408 53.385 54.000 -0.346 0.000 0.873 204 D CB 1.490 42.152 40.800 -0.229 0.000 1.645 204 D HN -0.154 nan 8.370 nan 0.000 0.502 205 F N 1.027 120.800 119.950 -0.295 0.000 2.539 205 F HA 0.315 4.840 4.527 -0.002 0.000 0.318 205 F C 0.311 175.904 175.800 -0.346 0.000 1.135 205 F CA -0.838 56.943 58.000 -0.364 0.000 0.915 205 F CB 2.405 41.199 39.000 -0.343 0.000 1.176 205 F HN -0.047 nan 8.300 nan 0.000 0.440 206 K N 3.978 124.220 120.400 -0.263 0.000 2.274 206 K HA 0.646 4.965 4.320 -0.002 0.000 0.262 206 K C -1.641 174.796 176.600 -0.273 0.000 0.961 206 K CA -0.800 55.277 56.287 -0.350 0.000 0.833 206 K CB 1.457 33.591 32.500 -0.610 0.000 1.102 206 K HN 0.653 nan 8.250 nan 0.000 0.436 207 L N 3.758 124.874 121.223 -0.179 0.000 2.307 207 L HA 0.403 4.742 4.340 -0.002 0.000 0.282 207 L C -0.762 176.041 176.870 -0.112 0.000 1.051 207 L CA -0.240 54.526 54.840 -0.124 0.000 0.804 207 L CB 1.081 43.108 42.059 -0.053 0.000 1.197 207 L HN 0.528 nan 8.230 nan 0.000 0.431 208 K N 3.509 123.810 120.400 -0.164 0.000 2.267 208 K HA 0.595 4.914 4.320 -0.002 0.000 0.282 208 K C 0.095 176.752 176.600 0.095 0.000 1.078 208 K CA 0.098 56.313 56.287 -0.119 0.000 0.903 208 K CB 0.710 32.891 32.500 -0.531 0.000 1.111 208 K HN 0.763 nan 8.250 nan 0.000 0.475 209 G N 1.723 110.593 108.800 0.115 0.000 2.630 209 G HA2 0.439 4.398 3.960 -0.002 0.000 0.223 209 G HA3 0.439 4.398 3.960 -0.002 0.000 0.223 209 G C 0.382 175.362 174.900 0.134 0.000 1.434 209 G CA -0.499 44.720 45.100 0.198 0.000 1.057 209 G HN 1.083 nan 8.290 nan 0.000 0.570 210 G N -2.514 106.359 108.800 0.123 0.000 2.160 210 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.251 210 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.251 210 G C 0.671 175.616 174.900 0.076 0.000 1.008 210 G CA 0.898 46.062 45.100 0.107 0.000 0.724 210 G HN 1.050 nan 8.290 nan 0.000 0.514 211 V N -1.244 118.652 119.914 -0.030 0.000 2.868 211 V HA 0.517 4.636 4.120 -0.002 0.000 0.227 211 V C 1.470 177.286 176.094 -0.462 0.000 1.136 211 V CA 1.259 63.330 62.300 -0.381 0.000 1.206 211 V CB -0.602 30.770 31.823 -0.753 0.000 0.997 211 V HN 0.198 nan 8.190 nan 0.000 0.505 212 F N -0.065 119.853 119.950 -0.055 0.000 2.362 212 F HA 0.549 5.074 4.527 -0.003 0.000 0.340 212 F C 0.642 176.492 175.800 0.084 0.000 1.088 212 F CA -1.161 56.827 58.000 -0.021 0.000 1.096 212 F CB -0.200 38.732 39.000 -0.114 0.000 1.486 212 F HN -0.076 nan 8.300 nan 0.000 0.500 213 E N 0.191 120.560 120.200 0.281 0.000 2.467 213 E HA 0.102 4.451 4.350 -0.002 0.000 0.264 213 E C 1.244 177.950 176.600 0.177 0.000 1.020 213 E CA 0.787 57.291 56.400 0.172 0.000 0.945 213 E CB 0.236 29.992 29.700 0.093 0.000 0.942 213 E HN 0.700 nan 8.360 nan 0.000 0.449 214 G N 1.718 110.540 108.800 0.036 0.000 2.476 214 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.218 214 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.218 214 G C 1.577 176.413 174.900 -0.107 0.000 1.164 214 G CA 1.331 46.316 45.100 -0.192 0.000 0.768 214 G HN 0.579 nan 8.290 nan 0.000 0.560 215 S N 0.745 116.378 115.700 -0.113 0.000 2.359 215 S HA -0.121 4.348 4.470 -0.002 0.000 0.224 215 S C 2.117 176.729 174.600 0.021 0.000 1.035 215 S CA 1.714 59.883 58.200 -0.053 0.000 1.018 215 S CB -0.385 62.784 63.200 -0.052 0.000 0.876 215 S HN 0.448 nan 8.310 nan 0.000 0.448 216 K N 1.028 121.457 120.400 0.049 0.000 2.209 216 K HA -0.022 4.297 4.320 -0.002 0.000 0.204 216 K C 2.128 178.803 176.600 0.125 0.000 1.048 216 K CA 1.454 57.773 56.287 0.053 0.000 0.940 216 K CB -0.144 32.367 32.500 0.019 0.000 0.729 216 K HN 0.630 nan 8.250 nan 0.000 0.451 217 E N 0.196 120.524 120.200 0.214 0.000 2.318 217 E HA 0.003 4.352 4.350 -0.002 0.000 0.193 217 E C 1.724 178.468 176.600 0.240 0.000 0.998 217 E CA 0.144 56.734 56.400 0.317 0.000 0.859 217 E CB 0.281 30.242 29.700 0.435 0.000 0.812 217 E HN 0.138 nan 8.360 nan 0.000 0.492 218 I N 1.856 122.524 120.570 0.163 0.000 2.500 218 I HA -0.170 3.999 4.170 -0.002 0.000 0.252 218 I C 1.529 177.700 176.117 0.090 0.000 1.142 218 I CA 1.186 62.558 61.300 0.120 0.000 1.451 218 I CB -0.617 37.413 38.000 0.051 0.000 1.093 218 I HN 0.085 nan 8.210 nan 0.000 0.430 219 D N 0.505 120.950 120.400 0.076 0.000 2.178 219 D HA -0.109 4.530 4.640 -0.002 0.000 0.202 219 D C 1.981 178.326 176.300 0.074 0.000 0.974 219 D CA 1.374 55.410 54.000 0.060 0.000 0.841 219 D CB 0.002 40.827 40.800 0.042 0.000 0.953 219 D HN 0.313 nan 8.370 nan 0.000 0.478 220 T N 1.055 115.671 114.554 0.103 0.000 2.788 220 T HA -0.110 4.240 4.350 -0.002 0.000 0.268 220 T C 2.361 177.107 174.700 0.076 0.000 1.044 220 T CA 1.399 63.561 62.100 0.103 0.000 1.139 220 T CB -0.344 68.629 68.868 0.175 0.000 0.867 220 T HN 0.157 nan 8.240 nan 0.000 0.454 221 V N -0.232 119.735 119.914 0.087 0.000 2.591 221 V HA 0.091 4.210 4.120 -0.002 0.000 0.249 221 V C 2.285 178.419 176.094 0.066 0.000 1.053 221 V CA 0.779 63.119 62.300 0.066 0.000 1.068 221 V CB -1.030 30.835 31.823 0.071 0.000 0.689 221 V HN 0.379 nan 8.190 nan 0.000 0.462 222 I N 0.557 121.167 120.570 0.067 0.000 2.226 222 I HA -0.133 4.036 4.170 -0.002 0.000 0.245 222 I C 2.857 179.011 176.117 0.061 0.000 1.100 222 I CA 1.616 62.949 61.300 0.056 0.000 1.374 222 I CB -0.289 37.738 38.000 0.046 0.000 1.057 222 I HN 0.289 nan 8.210 nan 0.000 0.413 223 E N 0.396 120.641 120.200 0.074 0.000 2.152 223 E HA -0.149 4.200 4.350 -0.002 0.000 0.192 223 E C 2.271 178.964 176.600 0.156 0.000 0.983 223 E CA 0.928 57.393 56.400 0.108 0.000 0.818 223 E CB -0.244 29.517 29.700 0.103 0.000 0.758 223 E HN 0.469 nan 8.360 nan 0.000 0.467 224 L N 0.921 122.221 121.223 0.128 0.000 2.056 224 L HA -0.118 4.221 4.340 -0.002 0.000 0.207 224 L C 2.534 179.548 176.870 0.241 0.000 1.078 224 L CA 1.136 56.094 54.840 0.197 0.000 0.749 224 L CB -0.106 41.999 42.059 0.077 0.000 0.901 224 L HN -0.042 nan 8.230 nan 0.000 0.433 225 K N 0.070 120.553 120.400 0.138 0.000 2.148 225 K HA -0.165 4.154 4.320 -0.002 0.000 0.204 225 K C 2.067 178.706 176.600 0.065 0.000 1.050 225 K CA 1.194 57.549 56.287 0.114 0.000 0.942 225 K CB 0.085 32.629 32.500 0.072 0.000 0.724 225 K HN 0.286 nan 8.250 nan 0.000 0.446 226 K N -0.701 119.717 120.400 0.030 0.000 2.026 226 K HA -0.162 4.157 4.320 -0.002 0.000 0.208 226 K C 2.033 178.521 176.600 -0.186 0.000 1.048 226 K CA 1.557 57.805 56.287 -0.065 0.000 0.929 226 K CB -0.164 32.297 32.500 -0.065 0.000 0.713 226 K HN 0.242 nan 8.250 nan 0.000 0.439 227 H N -1.771 117.182 119.070 -0.196 0.000 2.482 227 H HA 0.051 4.606 4.556 -0.002 0.000 0.286 227 H C -0.238 174.613 175.328 -0.795 0.000 1.017 227 H CA 0.820 56.561 56.048 -0.512 0.000 1.322 227 H CB 0.352 29.717 29.762 -0.661 0.000 1.426 227 H HN -0.015 nan 8.280 nan 0.000 0.546 228 F N 0.483 120.465 119.950 0.052 0.000 2.660 228 F HA 0.265 4.791 4.527 -0.002 0.000 0.352 228 F C -1.884 173.945 175.800 0.047 0.000 1.257 228 F CA -2.107 55.923 58.000 0.049 0.000 1.200 228 F CB 1.582 40.604 39.000 0.037 0.000 1.473 228 F HN -0.008 nan 8.300 nan 0.000 0.561 229 P HA -0.103 nan 4.420 nan 0.000 0.225 229 P C 0.848 178.210 177.300 0.103 0.000 1.156 229 P CA 1.219 64.371 63.100 0.086 0.000 0.787 229 P CB 0.537 32.253 31.700 0.027 0.000 0.802 230 D N 0.162 120.641 120.400 0.133 0.000 2.183 230 D HA 0.014 4.653 4.640 -0.002 0.000 0.203 230 D C 0.990 177.367 176.300 0.129 0.000 0.969 230 D CA 0.479 54.550 54.000 0.118 0.000 0.842 230 D CB 0.133 41.007 40.800 0.122 0.000 0.957 230 D HN 0.120 nan 8.370 nan 0.000 0.484 231 A N 0.977 123.910 122.820 0.189 0.000 2.388 231 A HA 0.296 4.615 4.320 -0.002 0.000 0.257 231 A C 0.277 177.928 177.584 0.113 0.000 1.095 231 A CA -0.184 51.959 52.037 0.177 0.000 0.791 231 A CB 0.421 19.612 19.000 0.318 0.000 1.029 231 A HN 0.002 nan 8.150 nan 0.000 0.489 232 R N 1.150 121.681 120.500 0.052 0.000 2.296 232 R HA 0.357 4.696 4.340 -0.002 0.000 0.323 232 R C -1.089 175.190 176.300 -0.035 0.000 1.067 232 R CA 0.139 56.240 56.100 0.003 0.000 0.946 232 R CB 0.174 30.465 30.300 -0.016 0.000 0.991 232 R HN 0.623 nan 8.270 nan 0.000 0.448 233 I N 2.335 122.879 120.570 -0.043 0.000 2.412 233 I HA 0.309 4.478 4.170 -0.002 0.000 0.296 233 I C 0.158 176.154 176.117 -0.201 0.000 0.987 233 I CA 0.077 61.334 61.300 -0.072 0.000 1.180 233 I CB 2.137 40.139 38.000 0.003 0.000 1.340 233 I HN 0.644 nan 8.210 nan 0.000 0.455 234 T N 3.749 118.135 114.554 -0.280 0.000 2.900 234 T HA 0.736 5.085 4.350 -0.002 0.000 0.303 234 T C -1.259 173.298 174.700 -0.238 0.000 1.142 234 T CA -0.782 61.065 62.100 -0.423 0.000 1.007 234 T CB 1.556 69.810 68.868 -1.022 0.000 1.156 234 T HN 0.325 nan 8.240 nan 0.000 0.490 235 L N 1.555 122.693 121.223 -0.143 0.000 2.365 235 L HA 0.809 5.148 4.340 -0.002 0.000 0.273 235 L C -1.480 175.352 176.870 -0.063 0.000 1.000 235 L CA -0.294 54.516 54.840 -0.050 0.000 0.819 235 L CB 1.805 43.909 42.059 0.074 0.000 1.284 235 L HN 0.932 nan 8.230 nan 0.000 0.418 236 D N 5.776 126.134 120.400 -0.070 0.000 2.440 236 D HA 0.488 5.127 4.640 -0.002 0.000 0.252 236 D C -2.232 174.009 176.300 -0.097 0.000 1.180 236 D CA -1.727 52.232 54.000 -0.069 0.000 0.894 236 D CB 2.173 42.987 40.800 0.024 0.000 1.111 236 D HN 0.327 nan 8.370 nan 0.000 0.544 237 P HA 0.111 nan 4.420 nan 0.000 0.257 237 P C -0.386 176.796 177.300 -0.198 0.000 1.241 237 P CA 0.034 62.921 63.100 -0.355 0.000 0.816 237 P CB 0.307 31.363 31.700 -1.074 0.000 1.150 238 N N -0.096 118.531 118.700 -0.121 0.000 2.780 238 N HA -0.162 4.577 4.740 -0.002 0.000 0.248 238 N C 0.989 176.453 175.510 -0.076 0.000 1.102 238 N CA 1.293 54.344 53.050 0.002 0.000 0.697 238 N CB -1.740 36.882 38.487 0.226 0.000 1.028 238 N HN 0.426 nan 8.380 nan 0.000 0.554 239 G N -0.953 107.727 108.800 -0.202 0.000 2.225 239 G HA2 -0.435 3.524 3.960 -0.002 0.000 0.254 239 G HA3 -0.435 3.524 3.960 -0.002 0.000 0.254 239 G C 1.284 176.099 174.900 -0.141 0.000 0.988 239 G CA 1.010 46.007 45.100 -0.173 0.000 0.625 239 G HN 1.160 nan 8.290 nan 0.000 0.527 240 C N -0.254 118.953 119.300 -0.155 0.000 2.491 240 C HA 0.411 4.870 4.460 -0.002 0.000 0.277 240 C C 1.343 176.398 174.990 0.109 0.000 1.455 240 C CA -0.784 58.210 59.018 -0.040 0.000 1.758 240 C CB -1.410 26.334 27.740 0.007 0.000 1.745 240 C HN 0.372 nan 8.230 nan 0.000 0.558 241 W N 2.567 123.868 121.300 0.003 0.000 2.313 241 W HA 0.523 5.180 4.660 -0.005 0.000 0.328 241 W C 0.867 177.387 176.519 0.000 0.000 1.197 241 W CA -0.752 56.598 57.345 0.008 0.000 1.235 241 W CB 0.331 29.803 29.460 0.019 0.000 1.158 241 W HN 0.380 nan 8.180 nan 0.000 0.578 242 S N 1.655 117.499 115.700 0.240 0.000 2.614 242 S HA 0.121 4.590 4.470 -0.002 0.000 0.265 242 S C 0.915 175.612 174.600 0.163 0.000 1.303 242 S CA -0.555 57.731 58.200 0.142 0.000 1.000 242 S CB 1.013 64.266 63.200 0.087 0.000 0.935 242 S HN 0.418 nan 8.310 nan 0.000 0.551 243 L N 1.387 122.685 121.223 0.126 0.000 1.956 243 L HA -0.104 4.235 4.340 -0.002 0.000 0.216 243 L C 1.963 178.929 176.870 0.160 0.000 1.073 243 L CA 2.330 57.262 54.840 0.153 0.000 0.762 243 L CB -1.371 40.742 42.059 0.090 0.000 0.889 243 L HN 0.831 nan 8.230 nan 0.000 0.433 244 D N -0.416 120.038 120.400 0.090 0.000 2.127 244 D HA -0.270 4.369 4.640 -0.002 0.000 0.190 244 D C 2.082 178.416 176.300 0.057 0.000 1.000 244 D CA 1.739 55.773 54.000 0.058 0.000 0.839 244 D CB -0.231 40.587 40.800 0.029 0.000 0.955 244 D HN 0.556 nan 8.370 nan 0.000 0.446 245 E N 0.292 120.522 120.200 0.049 0.000 2.065 245 E HA -0.249 4.100 4.350 -0.002 0.000 0.201 245 E C 2.014 178.601 176.600 -0.021 0.000 1.016 245 E CA 1.395 57.788 56.400 -0.012 0.000 0.818 245 E CB -0.101 29.592 29.700 -0.011 0.000 0.749 245 E HN 0.205 nan 8.360 nan 0.000 0.453 246 A N 0.670 123.589 122.820 0.166 0.000 1.978 246 A HA -0.184 4.135 4.320 -0.002 0.000 0.220 246 A C 2.125 179.960 177.584 0.419 0.000 1.170 246 A CA 1.461 53.724 52.037 0.377 0.000 0.636 246 A CB -0.612 18.723 19.000 0.558 0.000 0.810 246 A HN 0.332 nan 8.150 nan 0.000 0.448 247 I N -0.538 120.193 120.570 0.268 0.000 2.252 247 I HA -0.234 3.935 4.170 -0.002 0.000 0.245 247 I C 2.271 178.398 176.117 0.018 0.000 1.102 247 I CA 1.037 62.387 61.300 0.083 0.000 1.385 247 I CB -0.297 37.711 38.000 0.014 0.000 1.064 247 I HN 0.281 nan 8.210 nan 0.000 0.414 248 Q N 0.447 120.246 119.800 -0.002 0.000 2.436 248 Q HA 0.009 4.348 4.340 -0.002 0.000 0.209 248 Q C 2.139 178.101 176.000 -0.064 0.000 0.965 248 Q CA 1.072 56.851 55.803 -0.040 0.000 0.910 248 Q CB 0.021 28.728 28.738 -0.051 0.000 0.980 248 Q HN 0.569 nan 8.270 nan 0.000 0.491 249 L N -1.636 119.536 121.223 -0.085 0.000 2.316 249 L HA 0.046 4.385 4.340 -0.002 0.000 0.207 249 L C 1.818 178.688 176.870 -0.000 0.000 1.070 249 L CA 0.358 55.122 54.840 -0.127 0.000 0.820 249 L CB -0.010 41.812 42.059 -0.394 0.000 0.992 249 L HN 0.070 nan 8.230 nan 0.000 0.466 250 C N -0.741 118.619 119.300 0.101 0.000 2.791 250 C HA 0.121 4.580 4.460 -0.002 0.000 0.270 250 C C 2.138 177.157 174.990 0.048 0.000 1.257 250 C CA -0.850 58.267 59.018 0.165 0.000 1.699 250 C CB -0.499 27.494 27.740 0.423 0.000 1.904 250 C HN 0.379 nan 8.230 nan 0.000 0.603 251 K N 1.331 121.729 120.400 -0.003 0.000 2.346 251 K HA -0.276 4.043 4.320 -0.002 0.000 0.215 251 K C 1.264 177.845 176.600 -0.033 0.000 0.710 251 K CA 2.155 58.420 56.287 -0.037 0.000 0.941 251 K CB -0.724 31.760 32.500 -0.026 0.000 0.509 251 K HN 0.548 nan 8.250 nan 0.000 0.900 252 G N 0.067 108.861 108.800 -0.011 0.000 4.912 252 G HA2 0.376 4.335 3.960 -0.002 0.000 0.307 252 G HA3 0.376 4.335 3.960 -0.002 0.000 0.307 252 G C -0.135 174.773 174.900 0.013 0.000 1.381 252 G CA -0.422 44.675 45.100 -0.004 0.000 1.057 252 G HN 0.135 nan 8.290 nan 0.000 0.593 253 L N 0.791 122.032 121.223 0.030 0.000 3.064 253 L HA 0.208 4.547 4.340 -0.002 0.000 0.233 253 L C 1.214 178.115 176.870 0.051 0.000 1.333 253 L CA -0.338 54.528 54.840 0.044 0.000 1.140 253 L CB -0.033 42.063 42.059 0.062 0.000 1.519 253 L HN 0.327 nan 8.230 nan 0.000 0.493 254 N N 0.836 119.560 118.700 0.040 0.000 2.216 254 N HA -0.142 4.597 4.740 -0.002 0.000 0.183 254 N C 0.846 176.382 175.510 0.042 0.000 1.017 254 N CA 1.475 54.551 53.050 0.045 0.000 0.861 254 N CB 0.234 38.741 38.487 0.034 0.000 0.986 254 N HN 0.563 nan 8.380 nan 0.000 0.428 255 D N 0.209 120.630 120.400 0.034 0.000 2.355 255 D HA -0.004 4.635 4.640 -0.002 0.000 0.218 255 D C 1.656 177.977 176.300 0.034 0.000 1.004 255 D CA 0.230 54.249 54.000 0.032 0.000 0.880 255 D CB -0.083 40.733 40.800 0.025 0.000 0.911 255 D HN 0.069 nan 8.370 nan 0.000 0.528 256 V N -0.139 119.797 119.914 0.037 0.000 2.602 256 V HA 0.139 4.258 4.120 -0.002 0.000 0.235 256 V C 1.118 177.230 176.094 0.030 0.000 1.087 256 V CA 0.092 62.415 62.300 0.038 0.000 1.117 256 V CB -0.148 31.701 31.823 0.043 0.000 0.820 256 V HN 0.100 nan 8.190 nan 0.000 0.490 257 L N 1.504 122.750 121.223 0.038 0.000 2.278 257 L HA 0.201 4.540 4.340 -0.002 0.000 0.287 257 L C 1.549 178.428 176.870 0.014 0.000 1.072 257 L CA -0.045 54.804 54.840 0.015 0.000 0.819 257 L CB 1.207 43.306 42.059 0.066 0.000 1.176 257 L HN 0.272 nan 8.230 nan 0.000 0.435 258 T N 2.141 116.665 114.554 -0.050 0.000 2.746 258 T HA -0.115 4.234 4.350 -0.002 0.000 0.267 258 T C -0.158 174.614 174.700 0.121 0.000 1.039 258 T CA 1.489 63.590 62.100 0.003 0.000 1.142 258 T CB -0.197 68.639 68.868 -0.053 0.000 0.866 258 T HN 0.610 nan 8.240 nan 0.000 0.444 259 Y N -1.696 118.632 120.300 0.047 0.000 2.604 259 Y HA 0.686 5.235 4.550 -0.003 0.000 0.331 259 Y C -1.176 174.764 175.900 0.066 0.000 1.158 259 Y CA -2.274 55.864 58.100 0.063 0.000 1.056 259 Y CB 0.778 39.261 38.460 0.037 0.000 1.330 259 Y HN -0.032 nan 8.280 nan 0.000 0.457 260 A N 2.171 125.180 122.820 0.315 0.000 2.309 260 A HA 0.633 4.952 4.320 -0.002 0.000 0.298 260 A C -0.713 177.007 177.584 0.227 0.000 1.165 260 A CA -0.419 51.742 52.037 0.207 0.000 0.821 260 A CB 0.460 19.566 19.000 0.177 0.000 1.102 260 A HN 0.793 nan 8.150 nan 0.000 0.500 261 E N 1.872 122.163 120.200 0.151 0.000 2.191 261 E HA 0.460 4.809 4.350 -0.002 0.000 0.263 261 E C -1.206 175.370 176.600 -0.040 0.000 0.881 261 E CA -0.716 55.739 56.400 0.091 0.000 0.757 261 E CB 0.773 30.584 29.700 0.185 0.000 1.147 261 E HN 0.484 nan 8.360 nan 0.000 0.414 262 D N 4.360 124.708 120.400 -0.087 0.000 2.904 262 D HA -0.123 4.516 4.640 -0.002 0.000 0.231 262 D C -1.795 174.349 176.300 -0.261 0.000 1.185 262 D CA 0.730 54.648 54.000 -0.138 0.000 0.783 262 D CB -0.297 40.462 40.800 -0.069 0.000 0.961 262 D HN 0.514 nan 8.370 nan 0.000 0.409 263 P HA 0.013 nan 4.420 nan 0.000 0.221 263 P C 0.579 177.692 177.300 -0.311 0.000 1.152 263 P CA 0.636 63.437 63.100 -0.499 0.000 0.851 263 P CB 0.421 31.840 31.700 -0.468 0.000 0.833 264 C N -0.401 118.763 119.300 -0.226 0.000 2.446 264 C HA 0.770 5.229 4.460 -0.002 0.000 0.329 264 C C -0.335 174.613 174.990 -0.070 0.000 1.166 264 C CA -1.232 57.744 59.018 -0.070 0.000 1.341 264 C CB -0.393 27.367 27.740 0.034 0.000 1.970 264 C HN 0.019 nan 8.230 nan 0.000 0.452 265 I N 2.037 122.577 120.570 -0.050 0.000 3.204 265 I HA 0.749 4.918 4.170 -0.002 0.000 0.313 265 I C 1.282 177.387 176.117 -0.021 0.000 1.082 265 I CA 0.350 61.619 61.300 -0.051 0.000 1.033 265 I CB 1.298 39.246 38.000 -0.085 0.000 1.304 265 I HN 1.074 nan 8.210 nan 0.000 0.536 266 G N 2.504 111.289 108.800 -0.024 0.000 2.321 266 G HA2 0.369 4.328 3.960 -0.002 0.000 0.237 266 G HA3 0.369 4.328 3.960 -0.002 0.000 0.237 266 G C -0.649 174.255 174.900 0.008 0.000 1.282 266 G CA -0.010 45.094 45.100 0.006 0.000 0.886 266 G HN 0.750 nan 8.290 nan 0.000 0.528 267 E N 0.261 120.497 120.200 0.060 0.000 2.437 267 E HA 0.247 4.596 4.350 -0.002 0.000 0.280 267 E C 0.076 176.746 176.600 0.117 0.000 1.044 267 E CA -0.968 55.464 56.400 0.055 0.000 0.826 267 E CB 0.454 30.181 29.700 0.046 0.000 1.358 267 E HN 0.445 nan 8.360 nan 0.000 0.459 268 N N -0.154 118.586 118.700 0.066 0.000 2.678 268 N HA -0.312 4.427 4.740 -0.002 0.000 0.249 268 N C 0.772 176.247 175.510 -0.059 0.000 1.119 268 N CA 1.292 54.377 53.050 0.058 0.000 0.718 268 N CB -0.914 37.659 38.487 0.145 0.000 1.060 268 N HN 0.962 nan 8.380 nan 0.000 0.552 269 G N -2.587 106.147 108.800 -0.110 0.000 2.259 269 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.217 269 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.217 269 G C -0.099 174.615 174.900 -0.309 0.000 1.001 269 G CA 0.091 45.035 45.100 -0.261 0.000 0.627 269 G HN 0.373 nan 8.290 nan 0.000 0.501 270 Y N 2.357 122.641 120.300 -0.026 0.000 2.307 270 Y HA 0.570 5.114 4.550 -0.010 0.000 0.324 270 Y C 1.199 177.082 175.900 -0.028 0.000 1.238 270 Y CA -0.055 58.032 58.100 -0.022 0.000 1.280 270 Y CB 1.243 39.698 38.460 -0.008 0.000 1.248 270 Y HN 0.373 nan 8.280 nan 0.000 0.508 271 S N 0.161 115.937 115.700 0.126 0.000 2.693 271 S HA 0.412 4.881 4.470 -0.002 0.000 0.276 271 S C 1.401 176.037 174.600 0.060 0.000 1.192 271 S CA -0.362 57.870 58.200 0.053 0.000 0.994 271 S CB 1.188 64.403 63.200 0.026 0.000 1.012 271 S HN 0.938 nan 8.310 nan 0.000 0.550 272 G N 1.026 109.840 108.800 0.024 0.000 2.505 272 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.220 272 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.220 272 G C 1.484 176.410 174.900 0.043 0.000 1.145 272 G CA 0.824 45.935 45.100 0.019 0.000 0.761 272 G HN 0.818 nan 8.290 nan 0.000 0.571 273 R N 0.405 120.943 120.500 0.063 0.000 2.120 273 R HA -0.026 4.313 4.340 -0.002 0.000 0.234 273 R C 2.514 178.861 176.300 0.078 0.000 1.123 273 R CA 1.465 57.614 56.100 0.081 0.000 0.975 273 R CB -0.217 30.148 30.300 0.108 0.000 0.866 273 R HN 0.519 nan 8.270 nan 0.000 0.446 274 E N 0.157 120.404 120.200 0.079 0.000 2.170 274 E HA -0.017 4.332 4.350 -0.002 0.000 0.191 274 E C 0.828 177.447 176.600 0.032 0.000 0.981 274 E CA 0.203 56.647 56.400 0.073 0.000 0.830 274 E CB 0.185 29.967 29.700 0.137 0.000 0.775 274 E HN 0.108 nan 8.360 nan 0.000 0.470 278 E N -0.696 119.540 120.200 0.061 0.000 2.158 278 E HA 0.002 4.351 4.350 -0.002 0.000 0.191 278 E C 1.565 178.210 176.600 0.075 0.000 0.982 278 E CA 1.236 57.653 56.400 0.029 0.000 0.823 278 E CB -0.124 29.557 29.700 -0.032 0.000 0.766 278 E HN 0.646 nan 8.360 nan 0.000 0.468 279 F N 2.008 121.963 119.950 0.007 0.000 2.084 279 F HA -0.133 4.391 4.527 -0.005 0.000 0.296 279 F C 2.462 178.284 175.800 0.037 0.000 1.111 279 F CA 1.535 59.555 58.000 0.033 0.000 1.224 279 F CB -0.004 39.030 39.000 0.058 0.000 0.991 279 F HN -0.233 nan 8.300 nan 0.000 0.471 280 R N 0.285 120.918 120.500 0.222 0.000 2.103 280 R HA -0.231 4.108 4.340 -0.002 0.000 0.242 280 R C 2.566 178.846 176.300 -0.034 0.000 1.142 280 R CA 1.965 58.130 56.100 0.108 0.000 0.960 280 R CB -0.400 29.992 30.300 0.153 0.000 0.858 280 R HN 0.307 nan 8.270 nan 0.000 0.439 281 R N -0.122 120.363 120.500 -0.025 0.000 2.073 281 R HA -0.018 4.321 4.340 -0.002 0.000 0.229 281 R C 2.190 178.440 176.300 -0.083 0.000 1.120 281 R CA 1.233 57.310 56.100 -0.039 0.000 0.967 281 R CB 0.066 30.356 30.300 -0.017 0.000 0.862 281 R HN 0.191 nan 8.270 nan 0.000 0.436 282 R N -0.881 119.544 120.500 -0.124 0.000 2.200 282 R HA -0.008 4.331 4.340 -0.002 0.000 0.208 282 R C 1.741 177.922 176.300 -0.198 0.000 1.033 282 R CA 1.594 57.612 56.100 -0.137 0.000 1.000 282 R CB 0.288 30.520 30.300 -0.112 0.000 0.906 282 R HN 0.363 nan 8.270 nan 0.000 0.462 283 T N -4.434 109.923 114.554 -0.328 0.000 2.990 283 T HA 0.162 4.511 4.350 -0.002 0.000 0.249 283 T C 1.392 175.976 174.700 -0.195 0.000 1.039 283 T CA 0.441 62.342 62.100 -0.332 0.000 1.036 283 T CB 0.794 69.284 68.868 -0.630 0.000 0.994 283 T HN 0.255 nan 8.240 nan 0.000 0.489 284 G N 2.202 110.909 108.800 -0.154 0.000 2.225 284 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.267 284 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.267 284 G C -0.020 174.864 174.900 -0.026 0.000 1.024 284 G CA 0.217 45.278 45.100 -0.064 0.000 0.784 284 G HN 0.614 nan 8.290 nan 0.000 0.507 285 I N 0.534 121.082 120.570 -0.036 0.000 2.336 285 I HA 0.278 4.447 4.170 -0.002 0.000 0.292 285 I C -1.852 174.372 176.117 0.177 0.000 0.991 285 I CA -2.639 58.714 61.300 0.089 0.000 1.227 285 I CB 1.111 39.208 38.000 0.160 0.000 1.366 285 I HN -0.167 nan 8.210 nan 0.000 0.466 286 P HA 0.056 nan 4.420 nan 0.000 0.265 286 P C -0.291 177.147 177.300 0.229 0.000 1.187 286 P CA 0.253 63.457 63.100 0.174 0.000 0.766 286 P CB 0.380 32.183 31.700 0.171 0.000 0.820 287 T N -0.312 114.329 114.554 0.145 0.000 2.863 287 T HA 0.817 5.166 4.350 -0.002 0.000 0.285 287 T C -0.684 173.981 174.700 -0.059 0.000 1.009 287 T CA -0.900 61.265 62.100 0.110 0.000 0.989 287 T CB 1.896 70.842 68.868 0.129 0.000 1.004 287 T HN 0.363 nan 8.240 nan 0.000 0.455 288 A N 1.565 124.315 122.820 -0.116 0.000 2.384 288 A HA 0.945 5.264 4.320 -0.002 0.000 0.312 288 A C -0.051 177.476 177.584 -0.095 0.000 1.113 288 A CA -0.921 50.969 52.037 -0.246 0.000 0.779 288 A CB 1.973 20.622 19.000 -0.585 0.000 1.307 288 A HN 1.103 nan 8.150 nan 0.000 0.436 289 T N 0.414 114.917 114.554 -0.086 0.000 2.894 289 T HA 0.580 4.929 4.350 -0.002 0.000 0.309 289 T C -1.191 173.516 174.700 0.012 0.000 1.208 289 T CA -0.691 61.397 62.100 -0.019 0.000 1.016 289 T CB 0.922 69.796 68.868 0.010 0.000 1.192 289 T HN 1.005 nan 8.240 nan 0.000 0.491 293 A N 1.909 124.822 122.820 0.155 0.000 2.605 293 A HA 0.718 5.037 4.320 -0.002 0.000 0.293 293 A C 0.403 178.153 177.584 0.277 0.000 1.216 293 A CA 0.392 52.544 52.037 0.192 0.000 0.742 293 A CB 0.259 19.367 19.000 0.180 0.000 1.170 293 A HN 0.425 nan 8.150 nan 0.000 0.443 294 T N -1.889 112.741 114.554 0.127 0.000 2.975 294 T HA 0.224 4.573 4.350 -0.002 0.000 0.261 294 T C 0.399 174.702 174.700 -0.661 0.000 0.984 294 T CA 0.515 62.613 62.100 -0.003 0.000 0.911 294 T CB -0.400 68.326 68.868 -0.235 0.000 1.127 294 T HN 0.709 nan 8.240 nan 0.000 0.514 295 N N -1.217 117.155 118.700 -0.546 0.000 2.761 295 N HA 0.430 5.169 4.740 -0.002 0.000 0.283 295 N C -0.209 175.088 175.510 -0.356 0.000 1.377 295 N CA -1.266 51.338 53.050 -0.743 0.000 0.791 295 N CB 0.121 38.503 38.487 -0.174 0.000 1.540 295 N HN 0.040 nan 8.380 nan 0.000 0.539 296 W N -0.453 120.875 121.300 0.046 0.000 2.402 296 W HA 0.187 4.846 4.660 -0.001 0.000 0.286 296 W C 2.446 179.056 176.519 0.151 0.000 1.221 296 W CA 0.521 58.020 57.345 0.256 0.000 1.257 296 W CB 0.000 29.608 29.460 0.246 0.000 1.120 296 W HN 0.536 nan 8.180 nan 0.000 0.551 297 R N 1.039 121.719 120.500 0.301 0.000 2.070 297 R HA -0.110 4.229 4.340 -0.002 0.000 0.233 297 R C 0.806 177.124 176.300 0.031 0.000 1.137 297 R CA 1.259 57.436 56.100 0.129 0.000 0.945 297 R CB -0.331 30.019 30.300 0.082 0.000 0.845 297 R HN 0.176 nan 8.270 nan 0.000 0.430 301 H N 1.442 120.597 119.070 0.141 0.000 2.462 301 H HA 0.229 4.785 4.556 -0.001 0.000 0.292 301 H C 2.264 177.657 175.328 0.109 0.000 1.049 301 H CA 1.772 57.885 56.048 0.109 0.000 1.334 301 H CB -0.402 29.410 29.762 0.084 0.000 1.404 301 H HN 0.671 nan 8.280 nan 0.000 0.544 302 A N 0.980 123.937 122.820 0.228 0.000 1.968 302 A HA 0.039 4.358 4.320 -0.002 0.000 0.217 302 A C 1.587 179.267 177.584 0.160 0.000 1.169 302 A CA 0.282 52.422 52.037 0.172 0.000 0.638 302 A CB -0.352 18.739 19.000 0.152 0.000 0.812 302 A HN 0.165 nan 8.150 nan 0.000 0.446 306 Q N 1.038 120.890 119.800 0.088 0.000 2.443 306 Q HA -0.181 4.158 4.340 -0.002 0.000 0.362 306 Q C 0.769 176.820 176.000 0.084 0.000 1.423 306 Q CA 0.753 56.606 55.803 0.082 0.000 1.037 306 Q CB -0.702 28.073 28.738 0.062 0.000 1.208 306 Q HN 0.507 nan 8.270 nan 0.000 0.334 307 S N -1.820 113.936 115.700 0.093 0.000 2.503 307 S HA 0.226 4.695 4.470 -0.002 0.000 0.217 307 S C 0.523 175.173 174.600 0.083 0.000 0.999 307 S CA 0.299 58.554 58.200 0.093 0.000 0.914 307 S CB 0.588 63.843 63.200 0.091 0.000 0.782 307 S HN 0.491 nan 8.310 nan 0.000 0.520 308 V N -0.045 119.914 119.914 0.075 0.000 2.531 308 V HA 0.565 4.684 4.120 -0.002 0.000 0.301 308 V C -0.408 175.710 176.094 0.039 0.000 1.034 308 V CA -0.799 61.529 62.300 0.047 0.000 0.865 308 V CB 1.902 33.749 31.823 0.039 0.000 0.995 308 V HN -0.065 nan 8.190 nan 0.000 0.424 309 D N 2.996 123.400 120.400 0.007 0.000 2.431 309 D HA 0.263 4.902 4.640 -0.002 0.000 0.235 309 D C 0.365 176.627 176.300 -0.064 0.000 0.980 309 D CA 1.175 55.172 54.000 -0.005 0.000 0.912 309 D CB 1.138 41.940 40.800 0.003 0.000 1.056 309 D HN 0.575 nan 8.370 nan 0.000 0.494 310 I N 2.328 122.804 120.570 -0.156 0.000 2.621 310 I HA 0.196 4.365 4.170 -0.002 0.000 0.276 310 I C -2.624 173.339 176.117 -0.257 0.000 1.118 310 I CA -1.744 59.400 61.300 -0.260 0.000 1.159 310 I CB 1.843 39.534 38.000 -0.515 0.000 1.357 310 I HN -0.338 nan 8.210 nan 0.000 0.513 311 P HA 0.162 nan 4.420 nan 0.000 0.271 311 P C -0.369 176.711 177.300 -0.366 0.000 1.380 311 P CA -0.148 62.832 63.100 -0.201 0.000 0.992 311 P CB 0.135 31.747 31.700 -0.148 0.000 1.230 312 L N 2.306 123.327 121.223 -0.336 0.000 2.600 312 L HA 0.240 4.579 4.340 -0.002 0.000 0.278 312 L C 0.957 177.590 176.870 -0.396 0.000 1.139 312 L CA -0.205 54.375 54.840 -0.434 0.000 0.933 312 L CB -0.263 41.667 42.059 -0.215 0.000 1.266 312 L HN 0.285 nan 8.230 nan 0.000 0.471 313 A N 2.627 125.009 122.820 -0.731 0.000 2.880 313 A HA 0.174 4.493 4.320 -0.002 0.000 0.328 313 A C -0.018 177.314 177.584 -0.419 0.000 1.440 313 A CA -0.624 50.973 52.037 -0.734 0.000 1.068 313 A CB -0.146 18.144 19.000 -1.183 0.000 1.163 313 A HN 0.642 nan 8.150 nan 0.000 0.510 314 D N 3.652 123.907 120.400 -0.241 0.000 2.472 314 D HA 0.032 4.671 4.640 -0.002 0.000 0.248 314 D C -1.129 175.105 176.300 -0.109 0.000 1.174 314 D CA -1.338 52.600 54.000 -0.104 0.000 0.883 314 D CB 1.101 41.942 40.800 0.069 0.000 1.149 314 D HN 0.284 nan 8.370 nan 0.000 0.488 315 P HA -0.098 nan 4.420 nan 0.000 0.229 315 P C 0.756 178.136 177.300 0.133 0.000 1.160 315 P CA 0.764 63.958 63.100 0.156 0.000 0.777 315 P CB 0.183 31.994 31.700 0.184 0.000 0.814 316 H N -0.125 119.021 119.070 0.126 0.000 2.457 316 H HA -0.100 4.455 4.556 -0.001 0.000 0.297 316 H C 1.317 176.799 175.328 0.258 0.000 1.092 316 H CA 1.938 58.110 56.048 0.207 0.000 1.309 316 H CB -0.679 29.253 29.762 0.283 0.000 1.382 316 H HN 0.328 nan 8.280 nan 0.000 0.535 317 F N -5.550 114.570 119.950 0.284 0.000 2.798 317 F HA 0.278 4.804 4.527 -0.001 0.000 0.328 317 F C 0.670 176.471 175.800 0.002 0.000 1.098 317 F CA -0.826 57.237 58.000 0.105 0.000 1.172 317 F CB -0.290 38.725 39.000 0.026 0.000 1.072 317 F HN -0.078 nan 8.300 nan 0.000 0.555 318 W N 3.136 124.287 121.300 -0.248 0.000 3.220 318 W HA 0.302 4.961 4.660 -0.002 0.000 0.328 318 W C 0.522 176.998 176.519 -0.071 0.000 1.205 318 W CA 1.080 58.320 57.345 -0.174 0.000 1.773 318 W CB 0.174 29.470 29.460 -0.274 0.000 1.086 318 W HN 0.263 nan 8.180 nan 0.000 0.622 319 T N -2.392 112.240 114.554 0.130 0.000 0.541 319 T HA -0.314 4.035 4.350 -0.002 0.000 0.774 319 T C 0.357 175.127 174.700 0.116 0.000 0.992 319 T CA 0.429 62.577 62.100 0.080 0.000 4.077 319 T CB -0.638 68.235 68.868 0.009 0.000 2.303 319 T HN -0.027 nan 8.240 nan 0.000 0.398 320 L N 1.840 123.101 121.223 0.064 0.000 2.083 320 L HA 0.071 4.410 4.340 -0.002 0.000 0.209 320 L C 3.194 180.096 176.870 0.053 0.000 1.083 320 L CA 2.463 57.337 54.840 0.058 0.000 0.752 320 L CB -1.164 40.907 42.059 0.019 0.000 0.899 320 L HN 1.000 nan 8.230 nan 0.000 0.433 321 T N -0.951 113.634 114.554 0.052 0.000 2.857 321 T HA -0.061 4.288 4.350 -0.002 0.000 0.266 321 T C 1.819 176.591 174.700 0.120 0.000 1.048 321 T CA 1.277 63.408 62.100 0.052 0.000 1.139 321 T CB -0.317 68.570 68.868 0.033 0.000 0.874 321 T HN 0.498 nan 8.240 nan 0.000 0.455 322 G N 0.431 109.357 108.800 0.211 0.000 2.394 322 G HA2 0.056 4.015 3.960 -0.002 0.000 0.214 322 G HA3 0.056 4.015 3.960 -0.002 0.000 0.214 322 G C 1.872 176.968 174.900 0.325 0.000 1.176 322 G CA 0.816 46.181 45.100 0.443 0.000 0.786 322 G HN 0.564 nan 8.290 nan 0.000 0.533 323 A N 0.731 123.655 122.820 0.174 0.000 1.940 323 A HA -0.073 4.246 4.320 -0.002 0.000 0.219 323 A C 2.623 180.197 177.584 -0.017 0.000 1.176 323 A CA 2.428 54.466 52.037 0.002 0.000 0.631 323 A CB -0.840 18.253 19.000 0.154 0.000 0.814 323 A HN 0.453 nan 8.150 nan 0.000 0.446 324 S N -0.752 114.921 115.700 -0.045 0.000 2.382 324 S HA -0.188 4.281 4.470 -0.002 0.000 0.228 324 S C 2.171 176.703 174.600 -0.114 0.000 1.027 324 S CA 1.473 59.574 58.200 -0.165 0.000 0.991 324 S CB -0.341 62.794 63.200 -0.107 0.000 0.823 324 S HN 0.631 nan 8.310 nan 0.000 0.469 325 R N 0.093 120.620 120.500 0.045 0.000 2.075 325 R HA -0.019 4.320 4.340 -0.002 0.000 0.232 325 R C 2.277 178.663 176.300 0.142 0.000 1.126 325 R CA 1.485 57.643 56.100 0.096 0.000 0.963 325 R CB -0.653 29.745 30.300 0.163 0.000 0.858 325 R HN 0.336 nan 8.270 nan 0.000 0.435 326 V N 1.298 121.305 119.914 0.155 0.000 2.282 326 V HA -0.317 3.802 4.120 -0.002 0.000 0.249 326 V C 2.507 178.620 176.094 0.032 0.000 1.057 326 V CA 2.083 64.374 62.300 -0.015 0.000 1.032 326 V CB -0.871 30.700 31.823 -0.420 0.000 0.645 326 V HN 0.425 nan 8.190 nan 0.000 0.447 327 A N -0.384 122.361 122.820 -0.125 0.000 1.865 327 A HA -0.331 3.988 4.320 -0.002 0.000 0.217 327 A C 2.189 179.670 177.584 -0.170 0.000 1.191 327 A CA 2.299 54.107 52.037 -0.382 0.000 0.623 327 A CB -0.587 17.776 19.000 -1.062 0.000 0.826 327 A HN 0.672 nan 8.150 nan 0.000 0.444 328 Q N -1.012 118.686 119.800 -0.170 0.000 2.030 328 Q HA -0.177 4.162 4.340 -0.002 0.000 0.204 328 Q C 2.155 178.082 176.000 -0.122 0.000 0.986 328 Q CA 1.545 57.272 55.803 -0.126 0.000 0.843 328 Q CB -0.439 28.225 28.738 -0.123 0.000 0.904 328 Q HN 0.562 nan 8.270 nan 0.000 0.420 329 L N 0.590 121.721 121.223 -0.154 0.000 2.012 329 L HA -0.203 4.136 4.340 -0.002 0.000 0.210 329 L C 2.321 179.098 176.870 -0.155 0.000 1.073 329 L CA 1.613 56.267 54.840 -0.310 0.000 0.748 329 L CB -0.507 41.333 42.059 -0.366 0.000 0.891 329 L HN 0.356 nan 8.230 nan 0.000 0.431 330 C N -0.481 118.813 119.300 -0.010 0.000 2.385 330 C HA -0.221 4.238 4.460 -0.002 0.000 0.275 330 C C 2.646 177.697 174.990 0.102 0.000 1.207 330 C CA 1.401 60.471 59.018 0.087 0.000 1.760 330 C CB -1.510 26.307 27.740 0.127 0.000 2.051 330 C HN 0.730 nan 8.230 nan 0.000 0.467 331 N N 0.838 119.570 118.700 0.054 0.000 2.058 331 N HA -0.138 4.601 4.740 -0.002 0.000 0.191 331 N C 1.489 177.054 175.510 0.091 0.000 1.037 331 N CA 1.713 54.797 53.050 0.055 0.000 0.848 331 N CB -0.299 38.192 38.487 0.007 0.000 1.021 331 N HN 0.565 nan 8.380 nan 0.000 0.422 332 E N -1.930 118.319 120.200 0.081 0.000 2.347 332 E HA -0.091 4.258 4.350 -0.002 0.000 0.196 332 E C 0.453 177.319 176.600 0.444 0.000 1.008 332 E CA 0.581 57.088 56.400 0.179 0.000 0.852 332 E CB -0.042 29.717 29.700 0.098 0.000 0.783 332 E HN 0.535 nan 8.360 nan 0.000 0.505 333 W N -0.647 120.675 121.300 0.037 0.000 2.870 333 W HA 0.387 5.045 4.660 -0.002 0.000 0.358 333 W C 1.160 177.700 176.519 0.036 0.000 1.043 333 W CA 0.229 57.598 57.345 0.039 0.000 1.692 333 W CB 0.665 30.156 29.460 0.052 0.000 1.100 333 W HN 0.121 nan 8.180 nan 0.000 0.557 334 G N 0.434 109.367 108.800 0.222 0.000 2.176 334 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.253 334 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.253 334 G C 0.334 175.304 174.900 0.118 0.000 0.979 334 G CA 0.193 45.374 45.100 0.134 0.000 0.641 334 G HN 0.133 nan 8.290 nan 0.000 0.530 335 L N 0.518 121.828 121.223 0.146 0.000 2.490 335 L HA 0.639 4.978 4.340 -0.002 0.000 0.245 335 L C 0.715 177.634 176.870 0.081 0.000 1.185 335 L CA -0.325 54.577 54.840 0.103 0.000 0.813 335 L CB 0.876 43.004 42.059 0.116 0.000 1.233 335 L HN 0.127 nan 8.230 nan 0.000 0.489 336 T N -1.419 113.160 114.554 0.042 0.000 2.807 336 T HA 0.221 4.570 4.350 -0.002 0.000 0.279 336 T C -0.863 173.862 174.700 0.042 0.000 0.993 336 T CA -0.397 61.731 62.100 0.045 0.000 0.970 336 T CB 1.161 70.032 68.868 0.006 0.000 0.950 336 T HN 0.371 nan 8.240 nan 0.000 0.441 337 W N 2.355 123.607 121.300 -0.081 0.000 2.184 337 W HA 0.557 5.217 4.660 -0.000 0.000 0.338 337 W C 0.557 177.011 176.519 -0.109 0.000 1.257 337 W CA 0.698 57.975 57.345 -0.113 0.000 1.243 337 W CB 0.535 29.932 29.460 -0.106 0.000 1.122 337 W HN 0.905 nan 8.180 nan 0.000 0.585 338 G N 1.192 109.426 108.800 -0.943 0.000 2.870 338 G HA2 0.604 4.563 3.960 -0.002 0.000 0.299 338 G HA3 0.604 4.563 3.960 -0.002 0.000 0.299 338 G C -2.092 171.972 174.900 -1.394 0.000 1.324 338 G CA -0.644 43.968 45.100 -0.814 0.000 0.808 338 G HN 0.670 nan 8.290 nan 0.000 0.535 339 C N -0.523 118.337 119.300 -0.734 0.000 3.090 339 C HA 0.664 5.123 4.460 -0.002 0.000 0.347 339 C C -0.567 174.301 174.990 -0.204 0.000 1.147 339 C CA -0.760 57.922 59.018 -0.559 0.000 1.305 339 C CB 0.897 28.371 27.740 -0.443 0.000 1.692 339 C HN 0.948 nan 8.230 nan 0.000 0.506 340 H N 2.165 121.152 119.070 -0.139 0.000 2.496 340 H HA 0.684 5.240 4.556 -0.001 0.000 0.342 340 H C -0.634 174.744 175.328 0.084 0.000 1.170 340 H CA 0.254 56.341 56.048 0.066 0.000 1.274 340 H CB 1.989 31.888 29.762 0.228 0.000 1.538 340 H HN 0.664 nan 8.280 nan 0.000 0.542 341 S N 2.081 117.451 115.700 -0.550 0.000 2.599 341 S HA 0.426 4.895 4.470 -0.002 0.000 0.287 341 S C -1.102 173.264 174.600 -0.391 0.000 1.105 341 S CA -0.695 57.317 58.200 -0.314 0.000 0.899 341 S CB 1.427 64.687 63.200 0.101 0.000 1.100 341 S HN 0.873 nan 8.310 nan 0.000 0.482 342 N N 0.441 118.959 118.700 -0.302 0.000 2.761 342 N HA 0.391 5.130 4.740 -0.002 0.000 0.283 342 N C -1.625 173.487 175.510 -0.662 0.000 1.377 342 N CA -0.936 51.758 53.050 -0.594 0.000 0.791 342 N CB 0.810 39.097 38.487 -0.333 0.000 1.540 342 N HN 0.628 nan 8.380 nan 0.000 0.539 343 N N 0.264 118.442 118.700 -0.871 0.000 2.434 343 N HA 0.082 4.821 4.740 -0.002 0.000 0.268 343 N C -1.180 174.074 175.510 -0.427 0.000 1.256 343 N CA 0.366 52.949 53.050 -0.780 0.000 0.914 343 N CB -0.051 37.777 38.487 -1.098 0.000 1.088 343 N HN 0.494 nan 8.380 nan 0.000 0.478 344 H N -0.004 118.927 119.070 -0.232 0.000 2.985 344 H HA 0.524 5.079 4.556 -0.002 0.000 0.360 344 H C -1.304 174.250 175.328 0.376 0.000 1.221 344 H CA -1.013 55.152 56.048 0.195 0.000 1.121 344 H CB 0.717 30.636 29.762 0.261 0.000 1.854 344 H HN 0.222 nan 8.280 nan 0.000 0.551 345 F N 0.243 120.555 119.950 0.603 0.000 2.403 345 F HA 0.135 4.661 4.527 -0.001 0.000 0.326 345 F C 1.254 177.265 175.800 0.352 0.000 1.099 345 F CA -0.633 57.717 58.000 0.583 0.000 1.036 345 F CB 1.093 40.362 39.000 0.449 0.000 1.336 345 F HN 0.814 nan 8.300 nan 0.000 0.497 346 D N 0.096 120.764 120.400 0.446 0.000 2.338 346 D HA -0.047 4.592 4.640 -0.002 0.000 0.239 346 D C 1.404 177.712 176.300 0.014 0.000 1.095 346 D CA 0.807 54.761 54.000 -0.077 0.000 0.888 346 D CB -0.289 40.531 40.800 0.032 0.000 0.899 346 D HN 0.417 nan 8.370 nan 0.000 0.525 347 I N 0.235 120.888 120.570 0.139 0.000 2.385 347 I HA -0.166 4.003 4.170 -0.002 0.000 0.244 347 I C 2.354 178.486 176.117 0.026 0.000 1.089 347 I CA 0.428 61.771 61.300 0.073 0.000 1.410 347 I CB -0.053 38.011 38.000 0.107 0.000 1.117 347 I HN -0.125 nan 8.210 nan 0.000 0.429 348 S N 1.015 116.805 115.700 0.149 0.000 2.370 348 S HA -0.204 4.266 4.470 -0.002 0.000 0.226 348 S C 1.977 176.351 174.600 -0.377 0.000 1.033 348 S CA 1.360 59.631 58.200 0.119 0.000 1.011 348 S CB -0.488 63.015 63.200 0.505 0.000 0.852 348 S HN 0.276 nan 8.310 nan 0.000 0.457 349 L N 1.605 122.638 121.223 -0.316 0.000 2.051 349 L HA -0.090 4.249 4.340 -0.002 0.000 0.214 349 L C 1.264 177.638 176.870 -0.828 0.000 1.076 349 L CA 1.578 55.988 54.840 -0.717 0.000 0.758 349 L CB -1.075 40.661 42.059 -0.538 0.000 0.890 349 L HN 0.289 nan 8.230 nan 0.000 0.433 353 S N 0.364 116.072 115.700 0.013 0.000 2.383 353 S HA -0.074 4.395 4.470 -0.002 0.000 0.227 353 S C 1.533 176.066 174.600 -0.111 0.000 1.026 353 S CA 1.499 59.687 58.200 -0.020 0.000 0.981 353 S CB -0.616 62.458 63.200 -0.209 0.000 0.818 353 S HN 0.537 nan 8.310 nan 0.000 0.472 354 H N 0.220 119.279 119.070 -0.018 0.000 2.529 354 H HA 0.139 4.694 4.556 -0.002 0.000 0.277 354 H C 2.046 177.349 175.328 -0.041 0.000 0.999 354 H CA 0.828 56.855 56.048 -0.034 0.000 1.256 354 H CB 0.029 29.762 29.762 -0.050 0.000 1.402 354 H HN 0.258 nan 8.280 nan 0.000 0.566 355 V N 0.081 120.053 119.914 0.096 0.000 2.283 355 V HA -0.091 4.028 4.120 -0.002 0.000 0.243 355 V C 2.762 178.741 176.094 -0.191 0.000 1.039 355 V CA 1.758 64.046 62.300 -0.020 0.000 1.016 355 V CB -0.984 30.905 31.823 0.110 0.000 0.650 355 V HN 0.439 nan 8.190 nan 0.000 0.449 356 G N -0.433 108.346 108.800 -0.034 0.000 2.471 356 G HA2 -0.055 3.904 3.960 -0.002 0.000 0.219 356 G HA3 -0.055 3.904 3.960 -0.002 0.000 0.219 356 G C 1.487 176.335 174.900 -0.087 0.000 1.125 356 G CA 0.851 45.921 45.100 -0.049 0.000 0.775 356 G HN 0.617 nan 8.290 nan 0.000 0.548 357 A N 0.093 122.867 122.820 -0.076 0.000 2.218 357 A HA 0.646 4.965 4.320 -0.002 0.000 0.209 357 A C 2.221 179.749 177.584 -0.095 0.000 1.168 357 A CA 1.306 53.296 52.037 -0.078 0.000 0.804 357 A CB -0.018 18.926 19.000 -0.093 0.000 0.834 357 A HN 0.553 nan 8.150 nan 0.000 0.482 358 A N -0.853 121.884 122.820 -0.139 0.000 2.343 358 A HA 0.641 4.960 4.320 -0.002 0.000 0.223 358 A C 1.225 178.680 177.584 -0.215 0.000 1.214 358 A CA 0.599 52.548 52.037 -0.147 0.000 0.900 358 A CB -0.301 18.622 19.000 -0.129 0.000 0.942 358 A HN 0.824 nan 8.150 nan 0.000 0.507 359 A N 2.613 125.249 122.820 -0.306 0.000 2.438 359 A HA 0.535 4.854 4.320 -0.002 0.000 0.280 359 A C -2.215 175.252 177.584 -0.197 0.000 1.160 359 A CA -1.187 50.617 52.037 -0.388 0.000 0.821 359 A CB -0.379 18.258 19.000 -0.605 0.000 1.101 359 A HN 0.309 nan 8.150 nan 0.000 0.515 360 P HA 0.367 nan 4.420 nan 0.000 0.272 360 P C 1.007 178.283 177.300 -0.040 0.000 1.240 360 P CA 1.220 64.271 63.100 -0.082 0.000 0.791 360 P CB 0.721 32.377 31.700 -0.073 0.000 0.978 361 G N 2.363 111.153 108.800 -0.016 0.000 2.531 361 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.274 361 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.274 361 G C -0.483 174.428 174.900 0.019 0.000 1.159 361 G CA 0.226 45.331 45.100 0.009 0.000 0.969 361 G HN 0.654 nan 8.290 nan 0.000 0.554 362 N N 2.514 121.237 118.700 0.038 0.000 2.844 362 N HA 0.500 5.239 4.740 -0.002 0.000 0.268 362 N C -2.538 173.016 175.510 0.073 0.000 1.574 362 N CA -0.803 52.276 53.050 0.048 0.000 0.838 362 N CB 1.669 40.182 38.487 0.044 0.000 1.177 362 N HN 0.552 nan 8.380 nan 0.000 0.495 363 P HA 0.010 nan 4.420 nan 0.000 0.270 363 P C 0.421 177.794 177.300 0.121 0.000 1.223 363 P CA -0.063 63.135 63.100 0.163 0.000 0.785 363 P CB 0.857 32.703 31.700 0.243 0.000 0.923 364 T N -0.301 114.315 114.554 0.104 0.000 2.771 364 T HA 0.467 4.816 4.350 -0.002 0.000 0.290 364 T C 0.320 175.058 174.700 0.064 0.000 1.005 364 T CA -0.239 61.903 62.100 0.069 0.000 0.944 364 T CB 0.035 68.930 68.868 0.044 0.000 1.147 364 T HN 0.535 nan 8.240 nan 0.000 0.534 365 A N 1.041 123.883 122.820 0.038 0.000 2.386 365 A HA 0.530 4.849 4.320 -0.002 0.000 0.246 365 A C -0.706 176.858 177.584 -0.033 0.000 1.089 365 A CA -0.228 51.812 52.037 0.004 0.000 0.790 365 A CB -0.143 18.831 19.000 -0.042 0.000 1.042 365 A HN 0.589 nan 8.150 nan 0.000 0.497 366 L N 0.872 122.065 121.223 -0.050 0.000 2.334 366 L HA 0.398 4.737 4.340 -0.002 0.000 0.276 366 L C -0.436 176.325 176.870 -0.181 0.000 1.014 366 L CA -0.231 54.540 54.840 -0.116 0.000 0.815 366 L CB 1.610 43.632 42.059 -0.063 0.000 1.268 366 L HN 0.633 nan 8.230 nan 0.000 0.428 367 D N 0.874 121.140 120.400 -0.223 0.000 2.382 367 D HA 0.530 5.169 4.640 -0.002 0.000 0.245 367 D C -0.543 175.679 176.300 -0.130 0.000 1.120 367 D CA 0.471 54.375 54.000 -0.160 0.000 0.890 367 D CB 0.821 41.595 40.800 -0.043 0.000 1.201 367 D HN 0.538 nan 8.370 nan 0.000 0.433 368 T N 0.192 114.813 114.554 0.112 0.000 3.041 368 T HA 0.224 4.573 4.350 -0.002 0.000 0.321 368 T C -0.059 174.867 174.700 0.378 0.000 1.184 368 T CA -0.625 61.635 62.100 0.268 0.000 1.050 368 T CB 1.112 70.181 68.868 0.336 0.000 1.159 368 T HN 0.299 nan 8.240 nan 0.000 0.469 369 H N -0.042 119.307 119.070 0.465 0.000 2.553 369 H HA 0.224 4.779 4.556 -0.002 0.000 0.265 369 H C 1.459 177.015 175.328 0.380 0.000 0.964 369 H CA -0.038 56.267 56.048 0.430 0.000 1.156 369 H CB 0.271 30.126 29.762 0.156 0.000 1.411 369 H HN 0.695 nan 8.280 nan 0.000 0.558 370 W N 2.137 123.585 121.300 0.247 0.000 2.313 370 W HA -0.229 4.430 4.660 -0.002 0.000 0.293 370 W C 1.152 177.704 176.519 0.056 0.000 1.216 370 W CA 1.634 59.019 57.345 0.067 0.000 1.223 370 W CB -0.044 29.546 29.460 0.216 0.000 1.138 370 W HN 0.338 nan 8.180 nan 0.000 0.535 371 I N -2.874 117.665 120.570 -0.051 0.000 3.010 371 I HA -0.173 3.996 4.170 -0.002 0.000 0.271 371 I C 1.415 177.448 176.117 -0.139 0.000 1.293 371 I CA 1.236 62.355 61.300 -0.303 0.000 1.452 371 I CB -1.088 36.576 38.000 -0.559 0.000 1.082 371 I HN -0.103 nan 8.210 nan 0.000 0.484 372 W N 0.458 121.782 121.300 0.041 0.000 3.013 372 W HA 0.214 4.874 4.660 -0.001 0.000 0.280 372 W C 2.058 178.450 176.519 -0.211 0.000 1.249 372 W CA -0.276 57.024 57.345 -0.074 0.000 1.577 372 W CB 0.118 29.491 29.460 -0.145 0.000 1.057 372 W HN 0.037 nan 8.180 nan 0.000 0.613 373 Q N -0.072 119.591 119.800 -0.228 0.000 2.316 373 Q HA 0.061 4.400 4.340 -0.002 0.000 0.235 373 Q C 0.891 176.358 176.000 -0.888 0.000 0.863 373 Q CA 0.205 55.713 55.803 -0.490 0.000 0.939 373 Q CB 0.280 28.678 28.738 -0.566 0.000 1.108 373 Q HN -0.092 nan 8.270 nan 0.000 0.522 374 E N 0.536 120.081 120.200 -1.091 0.000 2.413 374 E HA 0.128 4.477 4.350 -0.002 0.000 0.263 374 E C 0.395 176.950 176.600 -0.075 0.000 1.015 374 E CA 1.090 57.030 56.400 -0.766 0.000 0.916 374 E CB 0.355 29.855 29.700 -0.334 0.000 0.947 374 E HN 0.457 nan 8.360 nan 0.000 0.440 375 G N 3.820 112.678 108.800 0.097 0.000 2.176 375 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.252 375 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.252 375 G C 0.343 175.232 174.900 -0.018 0.000 1.024 375 G CA 0.613 45.821 45.100 0.180 0.000 0.755 375 G HN 0.644 nan 8.290 nan 0.000 0.507 376 D N -1.433 118.891 120.400 -0.127 0.000 2.973 376 D HA 0.448 5.087 4.640 -0.002 0.000 0.187 376 D C 0.035 176.384 176.300 0.082 0.000 1.467 376 D CA 0.177 54.170 54.000 -0.011 0.000 1.515 376 D CB 0.276 41.094 40.800 0.031 0.000 1.182 376 D HN 0.229 nan 8.370 nan 0.000 0.213 377 F N 0.436 120.284 119.950 -0.170 0.000 2.565 377 F HA 0.585 5.111 4.527 -0.002 0.000 0.313 377 F C -1.410 174.366 175.800 -0.040 0.000 1.091 377 F CA -0.681 57.333 58.000 0.023 0.000 0.915 377 F CB 1.562 40.687 39.000 0.208 0.000 1.208 377 F HN -0.013 nan 8.300 nan 0.000 0.453 378 Y N 4.624 124.783 120.300 -0.236 0.000 2.545 378 Y HA 0.484 5.034 4.550 -0.001 0.000 0.348 378 Y C 0.156 175.854 175.900 -0.337 0.000 1.002 378 Y CA -0.873 57.214 58.100 -0.021 0.000 1.039 378 Y CB 1.873 40.372 38.460 0.066 0.000 1.271 378 Y HN 0.436 nan 8.280 nan 0.000 0.467 379 L N 0.820 122.046 121.223 0.005 0.000 2.664 379 L HA 0.199 4.538 4.340 -0.002 0.000 0.233 379 L C 0.361 177.219 176.870 -0.020 0.000 1.113 379 L CA 0.171 54.940 54.840 -0.118 0.000 0.896 379 L CB 0.289 42.237 42.059 -0.185 0.000 1.163 379 L HN 0.718 nan 8.230 nan 0.000 0.497 380 T N -4.179 110.410 114.554 0.058 0.000 2.885 380 T HA 0.323 4.672 4.350 -0.002 0.000 0.285 380 T C 0.560 175.251 174.700 -0.015 0.000 1.019 380 T CA -0.776 61.336 62.100 0.020 0.000 1.010 380 T CB 2.315 71.199 68.868 0.027 0.000 1.022 380 T HN -0.050 nan 8.240 nan 0.000 0.466 381 K N 1.157 121.535 120.400 -0.037 0.000 2.366 381 K HA 0.036 4.355 4.320 -0.002 0.000 0.198 381 K C 0.531 177.086 176.600 -0.076 0.000 1.044 381 K CA 0.582 56.833 56.287 -0.060 0.000 0.973 381 K CB -0.030 32.445 32.500 -0.042 0.000 0.767 381 K HN 0.720 nan 8.250 nan 0.000 0.475 382 N N 0.800 119.466 118.700 -0.056 0.000 2.757 382 N HA 0.160 4.899 4.740 -0.002 0.000 0.296 382 N C -2.976 172.507 175.510 -0.044 0.000 1.874 382 N CA -1.694 51.324 53.050 -0.053 0.000 0.885 382 N CB 0.386 38.853 38.487 -0.034 0.000 1.242 382 N HN -0.121 nan 8.380 nan 0.000 0.488 383 P HA 0.200 nan 4.420 nan 0.000 0.272 383 P C 0.096 177.397 177.300 0.001 0.000 1.223 383 P CA -0.348 62.751 63.100 -0.002 0.000 0.784 383 P CB 1.512 33.250 31.700 0.064 0.000 0.923 384 L N 1.201 122.409 121.223 -0.026 0.000 2.439 384 L HA 0.367 4.706 4.340 -0.002 0.000 0.259 384 L C 1.089 178.003 176.870 0.075 0.000 1.129 384 L CA -0.411 54.420 54.840 -0.015 0.000 0.803 384 L CB 0.329 42.344 42.059 -0.074 0.000 1.161 384 L HN 0.338 nan 8.230 nan 0.000 0.462 385 E N 1.347 121.603 120.200 0.095 0.000 2.256 385 E HA 0.434 4.783 4.350 -0.002 0.000 0.267 385 E C -1.091 175.603 176.600 0.155 0.000 0.892 385 E CA -0.704 55.802 56.400 0.177 0.000 0.775 385 E CB 2.624 32.397 29.700 0.123 0.000 1.207 385 E HN 0.395 nan 8.360 nan 0.000 0.420 386 I N 2.786 123.498 120.570 0.235 0.000 2.278 386 I HA 0.106 4.276 4.170 -0.002 0.000 0.296 386 I C 0.197 176.336 176.117 0.037 0.000 1.121 386 I CA -0.060 61.331 61.300 0.151 0.000 1.267 386 I CB -0.019 38.081 38.000 0.166 0.000 1.447 386 I HN 0.081 nan 8.210 nan 0.000 0.509 387 K N 6.701 127.100 120.400 -0.002 0.000 2.339 387 K HA 0.150 4.469 4.320 -0.002 0.000 0.264 387 K C -0.465 176.100 176.600 -0.059 0.000 0.986 387 K CA -0.228 56.032 56.287 -0.045 0.000 0.866 387 K CB 0.945 33.431 32.500 -0.022 0.000 1.103 387 K HN 0.490 nan 8.250 nan 0.000 0.441 388 D N 2.987 123.328 120.400 -0.098 0.000 3.017 388 D HA -0.158 4.481 4.640 -0.002 0.000 0.220 388 D C 0.505 176.762 176.300 -0.072 0.000 1.141 388 D CA 1.556 55.509 54.000 -0.079 0.000 0.848 388 D CB -1.092 39.684 40.800 -0.039 0.000 1.102 388 D HN 1.069 nan 8.370 nan 0.000 0.427 389 G N -0.445 108.274 108.800 -0.135 0.000 2.179 389 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.257 389 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.257 389 G C 0.237 175.164 174.900 0.046 0.000 1.010 389 G CA 1.235 46.318 45.100 -0.029 0.000 0.736 389 G HN 0.482 nan 8.290 nan 0.000 0.513 390 K N -1.123 119.289 120.400 0.020 0.000 2.480 390 K HA 0.791 5.110 4.320 -0.002 0.000 0.258 390 K C -0.231 176.398 176.600 0.048 0.000 0.990 390 K CA -0.797 55.516 56.287 0.043 0.000 0.857 390 K CB 1.843 34.357 32.500 0.024 0.000 1.384 390 K HN 0.107 nan 8.250 nan 0.000 0.446 391 I N 1.889 122.493 120.570 0.056 0.000 2.411 391 I HA 0.281 4.450 4.170 -0.002 0.000 0.284 391 I C -0.546 175.574 176.117 0.005 0.000 1.012 391 I CA -0.845 60.480 61.300 0.041 0.000 1.119 391 I CB 1.605 39.643 38.000 0.063 0.000 1.261 391 I HN 0.420 nan 8.210 nan 0.000 0.448 392 K N 7.894 128.290 120.400 -0.007 0.000 2.276 392 K HA 0.506 4.825 4.320 -0.002 0.000 0.283 392 K C -0.829 175.744 176.600 -0.046 0.000 1.044 392 K CA -0.485 55.787 56.287 -0.025 0.000 0.944 392 K CB 0.881 33.370 32.500 -0.018 0.000 1.012 392 K HN 0.577 nan 8.250 nan 0.000 0.472 393 L N 3.443 124.620 121.223 -0.076 0.000 2.395 393 L HA 0.208 4.547 4.340 -0.002 0.000 0.269 393 L C 0.346 177.182 176.870 -0.057 0.000 1.133 393 L CA -1.109 53.668 54.840 -0.104 0.000 0.812 393 L CB 0.373 42.316 42.059 -0.194 0.000 1.125 393 L HN 0.788 nan 8.230 nan 0.000 0.452 394 N N -0.149 118.527 118.700 -0.039 0.000 2.444 394 N HA 0.008 4.747 4.740 -0.002 0.000 0.255 394 N C 0.088 175.593 175.510 -0.008 0.000 1.255 394 N CA -0.562 52.476 53.050 -0.019 0.000 0.933 394 N CB 0.345 38.824 38.487 -0.014 0.000 1.143 394 N HN 0.669 nan 8.380 nan 0.000 0.453 395 D N -1.769 118.626 120.400 -0.009 0.000 2.378 395 D HA -0.044 4.595 4.640 -0.002 0.000 0.227 395 D C -0.334 175.963 176.300 -0.005 0.000 1.012 395 D CA 0.437 54.433 54.000 -0.007 0.000 0.905 395 D CB -0.064 40.729 40.800 -0.012 0.000 0.895 395 D HN 0.318 nan 8.370 nan 0.000 0.532 396 K N 1.716 122.115 120.400 -0.002 0.000 2.414 396 K HA 0.208 4.527 4.320 -0.002 0.000 0.272 396 K C -2.083 174.515 176.600 -0.004 0.000 0.993 396 K CA -1.476 54.806 56.287 -0.009 0.000 0.964 396 K CB 0.341 32.836 32.500 -0.009 0.000 0.925 396 K HN 0.107 nan 8.250 nan 0.000 0.487 397 P HA 0.219 nan 4.420 nan 0.000 0.279 397 P C 0.408 177.662 177.300 -0.077 0.000 1.276 397 P CA -0.211 62.860 63.100 -0.049 0.000 0.801 397 P CB 0.736 32.390 31.700 -0.076 0.000 1.127 398 G N 0.075 108.812 108.800 -0.106 0.000 2.622 398 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.307 398 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.307 398 G C 0.895 175.606 174.900 -0.314 0.000 1.226 398 G CA 0.481 45.478 45.100 -0.171 0.000 0.997 398 G HN 0.504 nan 8.290 nan 0.000 0.551 399 L N 2.475 123.529 121.223 -0.281 0.000 2.554 399 L HA 0.352 4.691 4.340 -0.002 0.000 0.226 399 L C 2.039 178.894 176.870 -0.024 0.000 1.137 399 L CA 0.808 55.463 54.840 -0.309 0.000 0.863 399 L CB -0.613 41.339 42.059 -0.178 0.000 0.985 399 L HN 1.899 nan 8.230 nan 0.000 0.451 400 G N 1.859 110.644 108.800 -0.024 0.000 2.370 400 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.295 400 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.295 400 G C -0.363 174.539 174.900 0.003 0.000 1.045 400 G CA -0.040 45.070 45.100 0.017 0.000 1.199 400 G HN 0.300 nan 8.290 nan 0.000 0.513 401 I N -0.193 120.366 120.570 -0.019 0.000 2.499 401 I HA 0.300 4.469 4.170 -0.002 0.000 0.288 401 I C 0.028 176.135 176.117 -0.017 0.000 1.048 401 I CA -0.648 60.642 61.300 -0.016 0.000 1.062 401 I CB 1.943 39.933 38.000 -0.017 0.000 1.238 401 I HN 0.171 nan 8.210 nan 0.000 0.426 402 E N 6.277 126.468 120.200 -0.016 0.000 2.042 402 E HA 0.260 4.609 4.350 -0.002 0.000 0.260 402 E C -0.728 175.863 176.600 -0.015 0.000 0.975 402 E CA -0.797 55.594 56.400 -0.014 0.000 0.799 402 E CB 1.447 31.137 29.700 -0.017 0.000 1.131 402 E HN 0.329 nan 8.360 nan 0.000 0.423 403 L N 3.249 124.465 121.223 -0.012 0.000 2.485 403 L HA 0.015 4.354 4.340 -0.002 0.000 0.275 403 L C 0.269 177.126 176.870 -0.022 0.000 1.207 403 L CA 0.552 55.382 54.840 -0.015 0.000 0.855 403 L CB 0.235 42.286 42.059 -0.013 0.000 1.114 403 L HN 0.390 nan 8.230 nan 0.000 0.485 407 N N 1.076 119.791 118.700 0.025 0.000 2.459 407 N HA -0.014 4.725 4.740 -0.002 0.000 0.181 407 N C 1.803 177.365 175.510 0.087 0.000 1.046 407 N CA 0.488 53.571 53.050 0.055 0.000 0.904 407 N CB 0.290 38.590 38.487 -0.311 0.000 0.964 407 N HN 0.108 nan 8.380 nan 0.000 0.444 408 V N 0.790 120.708 119.914 0.006 0.000 2.453 408 V HA -0.082 4.037 4.120 -0.002 0.000 0.247 408 V C 2.145 178.265 176.094 0.043 0.000 1.048 408 V CA 1.046 63.340 62.300 -0.009 0.000 1.049 408 V CB -0.298 31.501 31.823 -0.039 0.000 0.672 408 V HN 0.228 nan 8.190 nan 0.000 0.457 409 L N -0.773 120.485 121.223 0.057 0.000 2.240 409 L HA -0.069 4.270 4.340 -0.002 0.000 0.211 409 L C 2.493 179.440 176.870 0.128 0.000 1.106 409 L CA 1.235 56.127 54.840 0.086 0.000 0.793 409 L CB -0.431 41.660 42.059 0.054 0.000 0.927 409 L HN 0.242 nan 8.230 nan 0.000 0.446 410 K N 0.091 120.578 120.400 0.144 0.000 2.103 410 K HA -0.042 4.277 4.320 -0.002 0.000 0.204 410 K C 2.128 178.757 176.600 0.049 0.000 1.052 410 K CA 1.149 57.516 56.287 0.133 0.000 0.945 410 K CB -0.053 32.601 32.500 0.257 0.000 0.722 410 K HN 0.245 nan 8.250 nan 0.000 0.443 411 A N 0.347 123.233 122.820 0.110 0.000 2.119 411 A HA -0.152 4.167 4.320 -0.002 0.000 0.216 411 A C 1.717 179.306 177.584 0.008 0.000 1.152 411 A CA 1.223 53.258 52.037 -0.004 0.000 0.708 411 A CB -0.555 18.482 19.000 0.061 0.000 0.805 411 A HN 0.352 nan 8.150 nan 0.000 0.460 412 H N 0.327 119.379 119.070 -0.031 0.000 2.428 412 H HA -0.028 4.527 4.556 -0.002 0.000 0.296 412 H C 1.777 177.099 175.328 -0.010 0.000 1.062 412 H CA 1.636 57.666 56.048 -0.029 0.000 1.350 412 H CB 0.125 29.866 29.762 -0.036 0.000 1.403 412 H HN 0.432 nan 8.280 nan 0.000 0.533 413 E N 0.168 120.282 120.200 -0.143 0.000 2.077 413 E HA -0.150 4.199 4.350 -0.002 0.000 0.193 413 E C 2.246 178.708 176.600 -0.230 0.000 0.989 413 E CA 0.862 57.145 56.400 -0.195 0.000 0.800 413 E CB -0.398 29.246 29.700 -0.094 0.000 0.746 413 E HN 0.413 nan 8.360 nan 0.000 0.452 414 L N 1.227 122.319 121.223 -0.219 0.000 2.093 414 L HA -0.152 4.187 4.340 -0.002 0.000 0.208 414 L C 2.521 179.201 176.870 -0.317 0.000 1.085 414 L CA 1.646 56.311 54.840 -0.292 0.000 0.755 414 L CB -0.593 41.270 42.059 -0.328 0.000 0.904 414 L HN 0.221 nan 8.230 nan 0.000 0.435 415 H N 0.020 118.897 119.070 -0.322 0.000 2.353 415 H HA -0.163 4.392 4.556 -0.002 0.000 0.300 415 H C 2.020 177.183 175.328 -0.275 0.000 1.090 415 H CA 1.839 57.723 56.048 -0.274 0.000 1.327 415 H CB 0.287 29.943 29.762 -0.176 0.000 1.383 415 H HN 0.353 nan 8.280 nan 0.000 0.508 416 K N 0.335 120.583 120.400 -0.254 0.000 2.097 416 K HA -0.087 4.232 4.320 -0.002 0.000 0.206 416 K C 2.083 178.539 176.600 -0.240 0.000 1.049 416 K CA 0.992 57.133 56.287 -0.243 0.000 0.933 416 K CB 0.161 32.499 32.500 -0.271 0.000 0.717 416 K HN 0.233 nan 8.250 nan 0.000 0.442 417 K N 0.554 120.797 120.400 -0.261 0.000 2.486 417 K HA 0.035 4.354 4.320 -0.002 0.000 0.194 417 K C 0.669 177.104 176.600 -0.275 0.000 1.033 417 K CA 0.361 56.505 56.287 -0.238 0.000 1.004 417 K CB 0.026 32.386 32.500 -0.235 0.000 0.798 417 K HN 0.139 nan 8.250 nan 0.000 0.495 418 L N 1.706 122.718 121.223 -0.351 0.000 2.312 418 L HA 0.121 4.460 4.340 -0.002 0.000 0.281 418 L C -1.297 175.413 176.870 -0.266 0.000 1.070 418 L CA -1.796 52.836 54.840 -0.347 0.000 0.805 418 L CB 1.222 43.020 42.059 -0.435 0.000 1.174 418 L HN -0.139 nan 8.230 nan 0.000 0.434 419 P HA -0.191 nan 4.420 nan 0.000 0.217 419 P C -0.211 177.012 177.300 -0.129 0.000 1.162 419 P CA 1.428 64.455 63.100 -0.122 0.000 0.901 419 P CB 0.142 31.796 31.700 -0.076 0.000 0.793 420 N N -2.251 116.361 118.700 -0.147 0.000 2.328 420 N HA 0.283 5.022 4.740 -0.002 0.000 0.299 420 N C 0.629 176.036 175.510 -0.171 0.000 1.179 420 N CA -0.208 52.774 53.050 -0.114 0.000 0.793 420 N CB 1.711 40.165 38.487 -0.055 0.000 1.366 420 N HN -0.103 nan 8.380 nan 0.000 0.493 421 G N -0.042 108.717 108.800 -0.068 0.000 2.986 421 G HA2 0.365 4.324 3.960 -0.002 0.000 0.213 421 G HA3 0.365 4.324 3.960 -0.002 0.000 0.213 421 G C 0.128 175.096 174.900 0.112 0.000 1.156 421 G CA 0.221 45.367 45.100 0.077 0.000 0.763 421 G HN 0.650 nan 8.290 nan 0.000 0.547 422 A N -0.289 122.562 122.820 0.052 0.000 2.389 422 A HA 0.823 5.142 4.320 -0.002 0.000 0.293 422 A C -0.285 177.312 177.584 0.021 0.000 1.186 422 A CA -0.886 51.188 52.037 0.062 0.000 0.828 422 A CB 1.119 20.169 19.000 0.084 0.000 1.369 422 A HN 0.153 nan 8.150 nan 0.000 0.446 423 R N 0.535 121.046 120.500 0.019 0.000 2.308 423 R HA 0.409 4.748 4.340 -0.002 0.000 0.305 423 R C -1.420 174.857 176.300 -0.038 0.000 1.053 423 R CA -0.169 55.889 56.100 -0.071 0.000 0.957 423 R CB 0.345 30.502 30.300 -0.238 0.000 1.022 423 R HN 0.665 nan 8.270 nan 0.000 0.461 424 N N 2.598 121.257 118.700 -0.068 0.000 2.594 424 N HA 0.132 4.871 4.740 -0.002 0.000 0.280 424 N C -1.066 174.412 175.510 -0.054 0.000 1.156 424 N CA -0.429 52.599 53.050 -0.036 0.000 0.831 424 N CB 1.533 40.029 38.487 0.016 0.000 1.379 424 N HN 0.533 nan 8.380 nan 0.000 0.536 425 D N 1.267 121.610 120.400 -0.095 0.000 2.317 425 D HA 0.077 4.716 4.640 -0.002 0.000 0.211 425 D C 1.540 177.823 176.300 -0.029 0.000 0.966 425 D CA 0.518 54.460 54.000 -0.096 0.000 0.876 425 D CB 0.281 40.980 40.800 -0.168 0.000 0.927 425 D HN 0.616 nan 8.370 nan 0.000 0.519 426 A N 0.694 123.567 122.820 0.088 0.000 2.014 426 A HA -0.081 4.238 4.320 -0.002 0.000 0.218 426 A C 2.001 179.673 177.584 0.146 0.000 1.163 426 A CA 0.468 52.636 52.037 0.219 0.000 0.652 426 A CB -0.259 19.029 19.000 0.480 0.000 0.808 426 A HN 0.080 nan 8.150 nan 0.000 0.449 427 I N 0.186 120.819 120.570 0.104 0.000 2.142 427 I HA -0.068 4.101 4.170 -0.002 0.000 0.240 427 I C -1.210 174.986 176.117 0.131 0.000 1.078 427 I CA 0.582 61.937 61.300 0.092 0.000 1.343 427 I CB -2.605 35.439 38.000 0.074 0.000 1.046 427 I HN 0.133 nan 8.210 nan 0.000 0.405 431 F N -0.382 119.585 119.950 0.028 0.000 2.558 431 F HA 0.047 4.573 4.527 -0.002 0.000 0.298 431 F C 1.731 177.406 175.800 -0.207 0.000 1.119 431 F CA 0.960 58.913 58.000 -0.079 0.000 1.451 431 F CB 0.094 39.024 39.000 -0.118 0.000 1.091 431 F HN 0.078 nan 8.300 nan 0.000 0.563 432 Y N -2.482 117.834 120.300 0.026 0.000 2.301 432 Y HA 0.060 4.609 4.550 -0.001 0.000 0.295 432 Y C 0.069 175.758 175.900 -0.351 0.000 1.126 432 Y CA 0.661 58.658 58.100 -0.172 0.000 1.154 432 Y CB -0.016 38.343 38.460 -0.169 0.000 1.075 432 Y HN -0.213 nan 8.280 nan 0.000 0.534 433 Y N 0.481 120.911 120.300 0.217 0.000 2.646 433 Y HA 0.379 4.930 4.550 0.002 0.000 0.334 433 Y C -2.613 173.398 175.900 0.185 0.000 1.004 433 Y CA -3.644 54.586 58.100 0.216 0.000 1.301 433 Y CB 0.636 39.300 38.460 0.339 0.000 1.093 433 Y HN -0.128 nan 8.280 nan 0.000 0.530 434 P HA 0.115 nan 4.420 nan 0.000 0.261 434 P C 0.847 178.241 177.300 0.156 0.000 1.203 434 P CA 1.287 64.453 63.100 0.110 0.000 0.767 434 P CB 0.458 32.181 31.700 0.038 0.000 0.785 435 G N 2.229 111.125 108.800 0.161 0.000 2.148 435 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.203 435 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.203 435 G C -0.198 174.818 174.900 0.194 0.000 0.993 435 G CA -0.706 44.480 45.100 0.144 0.000 0.661 435 G HN 0.523 nan 8.290 nan 0.000 0.518 436 W N 2.385 123.741 121.300 0.094 0.000 2.223 436 W HA 0.553 5.215 4.660 0.002 0.000 0.334 436 W C 0.412 176.981 176.519 0.082 0.000 1.334 436 W CA 0.403 57.806 57.345 0.097 0.000 1.246 436 W CB 0.478 30.036 29.460 0.164 0.000 1.184 436 W HN 0.142 nan 8.180 nan 0.000 0.563 437 K N 6.354 126.313 120.400 -0.734 0.000 2.375 437 K HA 0.292 4.611 4.320 -0.002 0.000 0.249 437 K C -1.258 174.524 176.600 -1.364 0.000 0.942 437 K CA -1.311 54.532 56.287 -0.739 0.000 0.806 437 K CB 1.873 34.164 32.500 -0.349 0.000 1.227 437 K HN 0.336 nan 8.250 nan 0.000 0.430 438 F N 2.912 122.300 119.950 -0.936 0.000 2.494 438 F HA 0.062 4.592 4.527 0.005 0.000 0.369 438 F C -0.166 175.451 175.800 -0.305 0.000 1.098 438 F CA -0.182 57.486 58.000 -0.554 0.000 1.154 438 F CB 0.187 39.194 39.000 0.011 0.000 1.103 438 F HN 0.348 nan 8.300 nan 0.000 0.549 439 D N 6.335 126.251 120.400 -0.806 0.000 2.329 439 D HA 0.153 4.792 4.640 -0.002 0.000 0.232 439 D C 1.059 176.828 176.300 -0.886 0.000 1.088 439 D CA -0.496 53.068 54.000 -0.726 0.000 0.835 439 D CB 0.970 41.528 40.800 -0.403 0.000 1.078 439 D HN 0.770 nan 8.370 nan 0.000 0.495 440 R N 2.486 122.385 120.500 -1.002 0.000 2.307 440 R HA 0.084 4.423 4.340 -0.002 0.000 0.199 440 R C 0.517 176.665 176.300 -0.252 0.000 1.000 440 R CA 0.566 56.277 56.100 -0.649 0.000 1.023 440 R CB 0.292 30.335 30.300 -0.428 0.000 0.908 440 R HN 0.043 nan 8.270 nan 0.000 0.473 441 K N 0.544 120.811 120.400 -0.220 0.000 2.469 441 K HA 0.200 4.519 4.320 -0.002 0.000 0.204 441 K C -0.477 176.100 176.600 -0.038 0.000 1.047 441 K CA -0.260 55.974 56.287 -0.089 0.000 1.072 441 K CB 1.024 33.477 32.500 -0.079 0.000 0.863 441 K HN -0.037 nan 8.250 nan 0.000 0.530 442 R N 1.266 121.726 120.500 -0.067 0.000 2.628 442 R HA 0.334 4.673 4.340 -0.002 0.000 0.288 442 R C -2.947 173.384 176.300 0.050 0.000 0.980 442 R CA -1.959 54.137 56.100 -0.007 0.000 0.891 442 R CB 1.523 31.783 30.300 -0.067 0.000 1.188 442 R HN -0.182 nan 8.270 nan 0.000 0.450 443 P HA 0.176 nan 4.420 nan 0.000 0.271 443 P C -0.692 176.691 177.300 0.139 0.000 1.216 443 P CA -0.181 63.003 63.100 0.140 0.000 0.776 443 P CB 1.008 32.801 31.700 0.156 0.000 0.881 447 R N 0.000 120.375 120.500 -0.209 0.000 2.786 447 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 447 R CA 0.000 55.907 56.100 -0.322 0.000 0.921 447 R CB 0.000 29.783 30.300 -0.861 0.000 0.687 447 R HN 0.000 nan 8.270 nan 0.000 0.535