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 1v04_1_A DATA FIRST_RESID 16 DATA SEQUENCE LFDRQKSSFQ TRFNVHREVT PVELPNCNLV KGIDNGSEDL EILPNGLAFI DATA SEQUENCE SSGLKYXXXX XXXXDKSGKI LLMDLNEKEP AVSELEIIGN TLDISSFNPH DATA SEQUENCE GISTFIDDDN TVYLLVVNHP GSSSTVEVFK FQEEEKSLLH LKTIRHKLLP DATA SEQUENCE SVNDIVAVGP EHFYATNDHY FIDPYLKSWE MHLGLAWSFV TYYSPNDVRV DATA SEQUENCE VAEGFDFANG INISPDGKYV YIAELLAHKI HVYEKHANWT LTPLRVLSFD DATA SEQUENCE TLVDNISVDP VTGDLWVGCH PNGMRIFFYD AENPPGSEVL RIQDILSEEP DATA SEQUENCE KVTVVYAENG TVLQGSTVAA VYKGKLLIGT VFHKALYCDL 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 16 L HA 0.000 nan 4.340 nan 0.000 0.249 16 L C 0.000 176.963 176.870 0.155 0.000 1.165 16 L CA 0.000 54.897 54.840 0.095 0.000 0.813 16 L CB 0.000 42.103 42.059 0.073 0.000 0.961 17 F N -1.915 118.045 119.950 0.017 0.000 2.293 17 F HA 0.625 5.153 4.527 0.002 0.000 0.370 17 F C 0.664 176.479 175.800 0.024 0.000 1.090 17 F CA -0.519 57.495 58.000 0.022 0.000 1.133 17 F CB 0.523 39.538 39.000 0.025 0.000 1.360 17 F HN 0.024 nan 8.300 nan 0.000 0.489 18 D N 2.693 123.127 120.400 0.057 0.000 2.400 18 D HA -0.084 4.556 4.640 -0.001 0.000 0.242 18 D C 1.598 177.957 176.300 0.097 0.000 1.077 18 D CA 0.430 54.446 54.000 0.026 0.000 0.943 18 D CB 0.190 41.015 40.800 0.042 0.000 0.882 18 D HN 0.548 nan 8.370 nan 0.000 0.529 19 R N 0.112 120.746 120.500 0.222 0.000 2.093 19 R HA -0.064 4.276 4.340 -0.001 0.000 0.224 19 R C 2.046 178.483 176.300 0.229 0.000 1.101 19 R CA 0.494 56.750 56.100 0.260 0.000 0.979 19 R CB -0.458 30.048 30.300 0.344 0.000 0.877 19 R HN 0.181 nan 8.270 nan 0.000 0.441 20 Q N 1.244 121.178 119.800 0.222 0.000 2.096 20 Q HA -0.112 4.228 4.340 -0.001 0.000 0.204 20 Q C 1.715 177.796 176.000 0.135 0.000 0.982 20 Q CA 1.839 57.737 55.803 0.158 0.000 0.850 20 Q CB 0.006 28.766 28.738 0.036 0.000 0.901 20 Q HN 0.196 nan 8.270 nan 0.000 0.422 21 K N -0.733 119.707 120.400 0.067 0.000 2.025 21 K HA -0.090 4.229 4.320 -0.001 0.000 0.207 21 K C 2.199 178.891 176.600 0.154 0.000 1.049 21 K CA 1.417 57.747 56.287 0.072 0.000 0.933 21 K CB -0.317 32.188 32.500 0.008 0.000 0.714 21 K HN 0.277 nan 8.250 nan 0.000 0.438 22 S N 0.084 115.863 115.700 0.131 0.000 2.428 22 S HA -0.109 4.360 4.470 -0.001 0.000 0.230 22 S C 2.128 176.813 174.600 0.142 0.000 1.014 22 S CA 1.619 59.897 58.200 0.131 0.000 0.957 22 S CB -0.083 63.180 63.200 0.105 0.000 0.784 22 S HN 0.198 nan 8.310 nan 0.000 0.499 23 S N -0.084 115.713 115.700 0.162 0.000 2.387 23 S HA 0.018 4.487 4.470 -0.001 0.000 0.226 23 S C 1.461 176.171 174.600 0.182 0.000 1.026 23 S CA 0.838 59.127 58.200 0.147 0.000 0.972 23 S CB -0.769 62.522 63.200 0.153 0.000 0.814 23 S HN 0.624 nan 8.310 nan 0.000 0.477 24 F N 2.486 122.499 119.950 0.104 0.000 2.095 24 F HA -0.097 4.429 4.527 -0.001 0.000 0.298 24 F C 2.551 178.458 175.800 0.179 0.000 1.104 24 F CA 1.957 60.050 58.000 0.155 0.000 1.232 24 F CB -0.460 38.565 39.000 0.041 0.000 0.987 24 F HN 0.279 nan 8.300 nan 0.000 0.475 25 Q N -0.937 119.010 119.800 0.245 0.000 2.124 25 Q HA -0.208 4.131 4.340 -0.001 0.000 0.202 25 Q C 2.326 178.374 176.000 0.079 0.000 0.977 25 Q CA 2.092 57.978 55.803 0.138 0.000 0.850 25 Q CB -0.748 28.079 28.738 0.149 0.000 0.901 25 Q HN 0.554 nan 8.270 nan 0.000 0.429 26 T N -0.235 114.366 114.554 0.078 0.000 2.851 26 T HA -0.076 4.274 4.350 -0.001 0.000 0.262 26 T C 1.808 176.526 174.700 0.029 0.000 1.043 26 T CA 0.642 62.784 62.100 0.070 0.000 1.140 26 T CB 0.075 68.976 68.868 0.055 0.000 0.872 26 T HN 0.194 nan 8.240 nan 0.000 0.446 27 R N -0.178 120.262 120.500 -0.099 0.000 2.083 27 R HA -0.006 4.334 4.340 -0.001 0.000 0.237 27 R C 2.067 178.198 176.300 -0.282 0.000 1.137 27 R CA 1.892 57.820 56.100 -0.285 0.000 0.951 27 R CB -0.630 29.454 30.300 -0.359 0.000 0.851 27 R HN 0.418 nan 8.270 nan 0.000 0.434 28 F N 0.471 120.262 119.950 -0.265 0.000 2.811 28 F HA 0.104 4.630 4.527 -0.001 0.000 0.301 28 F C 0.375 176.130 175.800 -0.075 0.000 1.151 28 F CA -0.074 57.780 58.000 -0.244 0.000 1.412 28 F CB -0.158 38.474 39.000 -0.613 0.000 1.113 28 F HN -0.005 nan 8.300 nan 0.000 0.579 29 N N -0.133 118.624 118.700 0.096 0.000 2.727 29 N HA -0.162 4.578 4.740 -0.001 0.000 0.251 29 N C 1.030 176.566 175.510 0.043 0.000 1.040 29 N CA 0.703 53.802 53.050 0.081 0.000 0.712 29 N CB -1.120 37.372 38.487 0.008 0.000 0.912 29 N HN 0.235 nan 8.380 nan 0.000 0.545 30 V N -2.894 117.011 119.914 -0.014 0.000 2.759 30 V HA -0.079 4.040 4.120 -0.001 0.000 0.256 30 V C 1.539 177.474 176.094 -0.265 0.000 1.080 30 V CA 1.506 63.718 62.300 -0.146 0.000 1.101 30 V CB -0.251 31.425 31.823 -0.246 0.000 0.698 30 V HN 0.476 nan 8.190 nan 0.000 0.477 31 H N -0.210 118.900 119.070 0.067 0.000 2.652 31 H HA 0.400 4.955 4.556 -0.001 0.000 0.274 31 H C 1.002 176.354 175.328 0.040 0.000 1.021 31 H CA -0.391 55.687 56.048 0.049 0.000 1.187 31 H CB 0.305 30.092 29.762 0.041 0.000 1.505 31 H HN 0.425 nan 8.280 nan 0.000 0.530 32 R N 1.931 122.498 120.500 0.111 0.000 2.640 32 R HA -0.004 4.335 4.340 -0.001 0.000 0.270 32 R C -0.196 176.139 176.300 0.060 0.000 1.024 32 R CA 0.530 56.673 56.100 0.072 0.000 1.085 32 R CB 0.506 30.828 30.300 0.037 0.000 0.963 32 R HN 0.123 nan 8.270 nan 0.000 0.426 33 E N 2.866 123.092 120.200 0.044 0.000 2.234 33 E HA 0.172 4.521 4.350 -0.001 0.000 0.266 33 E C -0.937 175.670 176.600 0.012 0.000 0.877 33 E CA -0.767 55.651 56.400 0.031 0.000 0.758 33 E CB 2.157 31.876 29.700 0.031 0.000 1.170 33 E HN 0.299 nan 8.360 nan 0.000 0.415 34 V N 2.226 122.142 119.914 0.002 0.000 2.572 34 V HA 0.096 4.216 4.120 -0.001 0.000 0.291 34 V C 0.639 176.717 176.094 -0.026 0.000 1.039 34 V CA -0.042 62.248 62.300 -0.017 0.000 1.055 34 V CB 0.591 32.396 31.823 -0.030 0.000 0.969 34 V HN 0.563 nan 8.190 nan 0.000 0.482 35 T N 7.627 122.162 114.554 -0.032 0.000 2.723 35 T HA 0.279 4.628 4.350 -0.001 0.000 0.297 35 T C -2.113 172.548 174.700 -0.064 0.000 0.925 35 T CA -0.724 61.354 62.100 -0.037 0.000 1.030 35 T CB 0.707 69.559 68.868 -0.027 0.000 0.905 35 T HN 0.610 nan 8.240 nan 0.000 0.502 36 P HA 0.195 nan 4.420 nan 0.000 0.265 36 P C -0.897 176.335 177.300 -0.112 0.000 1.193 36 P CA -0.218 62.812 63.100 -0.118 0.000 0.765 36 P CB 0.594 32.237 31.700 -0.094 0.000 0.823 37 V N 3.754 123.565 119.914 -0.171 0.000 2.483 37 V HA 0.238 4.357 4.120 -0.001 0.000 0.297 37 V C 0.277 176.292 176.094 -0.132 0.000 1.027 37 V CA -0.523 61.709 62.300 -0.113 0.000 0.855 37 V CB 1.629 33.409 31.823 -0.071 0.000 0.995 37 V HN 0.498 nan 8.190 nan 0.000 0.424 38 E N 4.350 124.534 120.200 -0.026 0.000 2.248 38 E HA 0.728 5.078 4.350 -0.001 0.000 0.272 38 E C -1.132 175.555 176.600 0.146 0.000 1.008 38 E CA -0.627 55.807 56.400 0.057 0.000 0.856 38 E CB 2.306 32.030 29.700 0.039 0.000 1.120 38 E HN 0.457 nan 8.360 nan 0.000 0.397 39 L N 2.337 123.693 121.223 0.221 0.000 2.354 39 L HA 0.527 4.867 4.340 -0.001 0.000 0.264 39 L C -2.262 174.656 176.870 0.079 0.000 1.008 39 L CA -2.171 52.756 54.840 0.144 0.000 0.819 39 L CB 1.837 43.976 42.059 0.133 0.000 1.339 39 L HN 0.417 nan 8.230 nan 0.000 0.420 40 P HA 0.210 nan 4.420 nan 0.000 0.282 40 P C -0.692 176.597 177.300 -0.019 0.000 1.249 40 P CA -0.322 62.784 63.100 0.010 0.000 0.806 40 P CB 0.701 32.400 31.700 -0.000 0.000 0.984 41 N N -0.194 118.497 118.700 -0.015 0.000 2.727 41 N HA -0.142 4.597 4.740 -0.001 0.000 0.251 41 N C -1.120 174.360 175.510 -0.051 0.000 1.040 41 N CA 0.308 53.339 53.050 -0.032 0.000 0.712 41 N CB -1.552 36.905 38.487 -0.051 0.000 0.912 41 N HN 0.386 nan 8.380 nan 0.000 0.545 42 C N 1.151 120.435 119.300 -0.026 0.000 2.415 42 C HA 0.469 4.929 4.460 -0.001 0.000 0.369 42 C C 0.581 175.567 174.990 -0.006 0.000 1.279 42 C CA -0.445 58.548 59.018 -0.041 0.000 1.886 42 C CB -0.297 27.428 27.740 -0.027 0.000 2.468 42 C HN 0.545 nan 8.230 nan 0.000 0.553 43 N N 2.203 120.908 118.700 0.008 0.000 2.296 43 N HA 0.538 5.277 4.740 -0.001 0.000 0.294 43 N C -1.143 174.397 175.510 0.050 0.000 1.033 43 N CA -0.615 52.457 53.050 0.038 0.000 0.839 43 N CB 1.073 39.593 38.487 0.055 0.000 1.395 43 N HN 0.502 nan 8.380 nan 0.000 0.479 44 L N 1.513 122.761 121.223 0.041 0.000 2.453 44 L HA 0.157 4.496 4.340 -0.001 0.000 0.272 44 L C -0.084 176.807 176.870 0.036 0.000 1.182 44 L CA -0.481 54.383 54.840 0.040 0.000 0.858 44 L CB 0.455 42.537 42.059 0.039 0.000 1.120 44 L HN 0.281 nan 8.230 nan 0.000 0.474 45 V N 4.027 123.956 119.914 0.025 0.000 2.415 45 V HA 0.012 4.131 4.120 -0.001 0.000 0.267 45 V C 0.602 176.694 176.094 -0.004 0.000 1.042 45 V CA -0.407 61.891 62.300 -0.003 0.000 1.000 45 V CB 0.572 32.370 31.823 -0.042 0.000 1.015 45 V HN 0.599 nan 8.190 nan 0.000 0.478 46 K N 4.024 124.421 120.400 -0.005 0.000 2.491 46 K HA 0.274 4.594 4.320 -0.001 0.000 0.279 46 K C 1.204 177.796 176.600 -0.012 0.000 1.026 46 K CA 1.274 57.559 56.287 -0.004 0.000 1.070 46 K CB -0.087 32.409 32.500 -0.006 0.000 0.887 46 K HN 1.045 nan 8.250 nan 0.000 0.481 47 G N 3.574 112.373 108.800 -0.002 0.000 2.176 47 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.232 47 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.232 47 G C 0.009 174.909 174.900 0.000 0.000 0.986 47 G CA -0.080 45.018 45.100 -0.004 0.000 0.643 47 G HN 0.558 nan 8.290 nan 0.000 0.522 48 I N 1.471 122.045 120.570 0.007 0.000 2.359 48 I HA 0.376 4.545 4.170 -0.001 0.000 0.284 48 I C -0.282 175.861 176.117 0.043 0.000 1.018 48 I CA -0.484 60.826 61.300 0.017 0.000 1.173 48 I CB 1.264 39.268 38.000 0.007 0.000 1.326 48 I HN -0.031 nan 8.210 nan 0.000 0.462 49 D N 3.569 123.998 120.400 0.048 0.000 2.525 49 D HA 0.114 4.754 4.640 -0.001 0.000 0.231 49 D C 0.408 176.760 176.300 0.086 0.000 1.216 49 D CA 0.214 54.265 54.000 0.084 0.000 0.813 49 D CB 0.900 41.744 40.800 0.074 0.000 1.108 49 D HN 0.495 nan 8.370 nan 0.000 0.524 50 N N 0.781 119.501 118.700 0.033 0.000 2.365 50 N HA 0.306 5.045 4.740 -0.001 0.000 0.257 50 N C 0.273 175.784 175.510 0.001 0.000 1.287 50 N CA 0.105 53.144 53.050 -0.018 0.000 0.882 50 N CB 2.621 41.091 38.487 -0.028 0.000 1.250 50 N HN 0.096 nan 8.380 nan 0.000 0.507 51 G N 0.685 109.500 108.800 0.025 0.000 2.570 51 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.686 51 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.686 51 G C -0.526 174.388 174.900 0.022 0.000 1.257 51 G CA -0.343 44.777 45.100 0.035 0.000 0.846 51 G HN 0.201 nan 8.290 nan 0.000 0.627 52 S N -0.975 114.733 115.700 0.013 0.000 2.607 52 S HA 0.360 4.829 4.470 -0.001 0.000 0.196 52 S C 0.543 175.148 174.600 0.008 0.000 0.911 52 S CA 0.630 58.836 58.200 0.010 0.000 1.133 52 S CB 1.134 64.340 63.200 0.010 0.000 1.612 52 S HN 0.816 nan 8.310 nan 0.000 0.437 53 E N 1.701 121.903 120.200 0.003 0.000 2.110 53 E HA -0.106 4.243 4.350 -0.001 0.000 0.193 53 E C -0.145 176.479 176.600 0.040 0.000 0.988 53 E CA 1.358 57.763 56.400 0.009 0.000 0.804 53 E CB 0.185 29.896 29.700 0.018 0.000 0.745 53 E HN 0.664 nan 8.360 nan 0.000 0.458 54 D N -1.347 119.080 120.400 0.043 0.000 2.547 54 D HA 0.496 5.136 4.640 -0.001 0.000 0.231 54 D C -1.134 175.185 176.300 0.032 0.000 1.099 54 D CA -0.667 53.356 54.000 0.039 0.000 0.901 54 D CB 1.422 42.246 40.800 0.040 0.000 1.478 54 D HN 0.005 nan 8.370 nan 0.000 0.471 55 L N -0.957 120.285 121.223 0.033 0.000 2.622 55 L HA 0.809 5.148 4.340 -0.001 0.000 0.258 55 L C -1.178 175.720 176.870 0.047 0.000 0.996 55 L CA -0.814 54.047 54.840 0.035 0.000 0.858 55 L CB 2.089 44.153 42.059 0.007 0.000 1.449 55 L HN 0.317 nan 8.230 nan 0.000 0.411 56 E N 0.933 121.175 120.200 0.069 0.000 2.304 56 E HA 0.663 5.013 4.350 -0.001 0.000 0.277 56 E C -1.786 174.852 176.600 0.063 0.000 0.898 56 E CA -0.591 55.856 56.400 0.078 0.000 0.764 56 E CB 2.117 31.877 29.700 0.099 0.000 1.216 56 E HN 0.725 nan 8.360 nan 0.000 0.419 57 I N 5.132 125.709 120.570 0.012 0.000 2.336 57 I HA 0.276 4.445 4.170 -0.001 0.000 0.292 57 I C 0.166 176.267 176.117 -0.027 0.000 0.991 57 I CA -0.721 60.538 61.300 -0.069 0.000 1.227 57 I CB 0.842 38.780 38.000 -0.103 0.000 1.366 57 I HN 0.424 nan 8.210 nan 0.000 0.466 58 L N 7.397 128.584 121.223 -0.061 0.000 2.472 58 L HA 0.179 4.518 4.340 -0.001 0.000 0.260 58 L C -1.199 175.666 176.870 -0.007 0.000 1.209 58 L CA -1.329 53.509 54.840 -0.002 0.000 0.817 58 L CB 0.094 42.153 42.059 -0.000 0.000 1.106 58 L HN 0.375 nan 8.230 nan 0.000 0.479 59 P HA -0.173 nan 4.420 nan 0.000 0.217 59 P C 0.678 178.044 177.300 0.110 0.000 1.148 59 P CA 1.266 64.428 63.100 0.104 0.000 0.828 59 P CB -0.107 31.641 31.700 0.080 0.000 0.783 60 N N -1.336 117.386 118.700 0.036 0.000 2.521 60 N HA 0.040 4.779 4.740 -0.001 0.000 0.188 60 N C 1.245 176.714 175.510 -0.068 0.000 1.146 60 N CA 0.999 54.068 53.050 0.031 0.000 0.893 60 N CB -1.040 37.459 38.487 0.019 0.000 0.975 60 N HN 0.220 nan 8.380 nan 0.000 0.451 61 G N -0.526 108.081 108.800 -0.322 0.000 2.175 61 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.244 61 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.244 61 G C -0.263 174.279 174.900 -0.598 0.000 0.982 61 G CA 0.116 44.661 45.100 -0.924 0.000 0.641 61 G HN 0.342 nan 8.290 nan 0.000 0.527 62 L N 1.192 122.184 121.223 -0.384 0.000 2.410 62 L HA 0.539 4.878 4.340 -0.001 0.000 0.273 62 L C 0.869 177.436 176.870 -0.505 0.000 1.144 62 L CA 0.267 54.850 54.840 -0.428 0.000 0.863 62 L CB 1.107 42.916 42.059 -0.416 0.000 1.140 62 L HN 0.379 nan 8.230 nan 0.000 0.463 63 A N 4.534 127.045 122.820 -0.514 0.000 2.318 63 A HA 0.757 5.077 4.320 -0.001 0.000 0.324 63 A C -0.976 176.311 177.584 -0.495 0.000 1.170 63 A CA -0.414 51.382 52.037 -0.402 0.000 0.810 63 A CB 0.611 19.441 19.000 -0.284 0.000 1.198 63 A HN 0.488 nan 8.150 nan 0.000 0.484 64 F N 1.315 121.145 119.950 -0.200 0.000 2.422 64 F HA 0.667 5.193 4.527 -0.001 0.000 0.333 64 F C 0.172 175.897 175.800 -0.125 0.000 1.095 64 F CA -0.385 57.503 58.000 -0.187 0.000 1.038 64 F CB 1.780 40.660 39.000 -0.199 0.000 1.156 64 F HN 0.325 nan 8.300 nan 0.000 0.483 65 I N 1.968 122.586 120.570 0.081 0.000 2.499 65 I HA 0.285 4.454 4.170 -0.001 0.000 0.288 65 I C -0.613 175.530 176.117 0.042 0.000 1.048 65 I CA -0.750 60.571 61.300 0.035 0.000 1.062 65 I CB 2.192 40.183 38.000 -0.015 0.000 1.238 65 I HN 0.569 nan 8.210 nan 0.000 0.426 66 S N 4.012 119.733 115.700 0.035 0.000 2.586 66 S HA 0.800 5.270 4.470 -0.001 0.000 0.274 66 S C -0.144 174.464 174.600 0.013 0.000 1.281 66 S CA -0.483 57.732 58.200 0.025 0.000 1.035 66 S CB 1.578 64.785 63.200 0.010 0.000 0.962 66 S HN 0.741 nan 8.310 nan 0.000 0.512 67 S N 0.193 115.897 115.700 0.007 0.000 2.607 67 S HA 0.778 5.248 4.470 -0.001 0.000 0.273 67 S C 0.441 175.037 174.600 -0.007 0.000 1.148 67 S CA -0.328 57.875 58.200 0.006 0.000 0.833 67 S CB 0.809 64.017 63.200 0.013 0.000 1.130 67 S HN 2.438 nan 8.310 nan 0.000 0.470 68 G N -0.094 108.706 108.800 -0.001 0.000 2.137 68 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.237 68 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.237 68 G C -0.158 174.722 174.900 -0.034 0.000 1.002 68 G CA 0.059 45.146 45.100 -0.020 0.000 0.702 68 G HN 1.362 nan 8.290 nan 0.000 0.515 69 L N 0.462 121.690 121.223 0.008 0.000 2.559 69 L HA 0.530 4.869 4.340 -0.001 0.000 0.274 69 L C 0.425 177.332 176.870 0.061 0.000 1.205 69 L CA 0.555 55.410 54.840 0.025 0.000 0.907 69 L CB 0.312 42.378 42.059 0.010 0.000 1.153 69 L HN 0.231 nan 8.230 nan 0.000 0.490 70 K N 5.177 125.535 120.400 -0.071 0.000 2.244 70 K HA 0.381 4.700 4.320 -0.001 0.000 0.260 70 K C -0.760 175.756 176.600 -0.139 0.000 0.951 70 K CA -0.528 55.611 56.287 -0.246 0.000 0.826 70 K CB 1.201 33.481 32.500 -0.367 0.000 1.108 70 K HN 0.468 nan 8.250 nan 0.000 0.433 81 K N 0.655 121.035 120.400 -0.033 0.000 2.404 81 K HA 0.487 4.806 4.320 -0.001 0.000 0.257 81 K C 0.272 176.858 176.600 -0.025 0.000 1.026 81 K CA -0.578 55.694 56.287 -0.025 0.000 0.951 81 K CB 1.277 33.762 32.500 -0.025 0.000 1.203 81 K HN -0.102 nan 8.250 nan 0.000 0.446 82 S N 1.321 117.019 115.700 -0.002 0.000 2.587 82 S HA 0.206 4.675 4.470 -0.001 0.000 0.260 82 S C 0.866 175.486 174.600 0.034 0.000 1.353 82 S CA -0.414 57.799 58.200 0.020 0.000 0.995 82 S CB 0.347 63.578 63.200 0.051 0.000 0.912 82 S HN 0.688 nan 8.310 nan 0.000 0.568 83 G N 0.631 109.464 108.800 0.055 0.000 2.398 83 G HA2 0.425 4.384 3.960 -0.001 0.000 0.246 83 G HA3 0.425 4.384 3.960 -0.001 0.000 0.246 83 G C -0.298 174.744 174.900 0.236 0.000 1.289 83 G CA -0.552 44.578 45.100 0.051 0.000 0.869 83 G HN 0.735 nan 8.290 nan 0.000 0.543 84 K N 0.801 121.310 120.400 0.183 0.000 2.555 84 K HA 0.562 4.882 4.320 -0.001 0.000 0.279 84 K C -1.397 175.314 176.600 0.184 0.000 0.986 84 K CA -1.134 55.290 56.287 0.229 0.000 0.880 84 K CB 1.660 34.221 32.500 0.102 0.000 1.474 84 K HN 0.198 nan 8.250 nan 0.000 0.433 85 I N 2.666 123.322 120.570 0.144 0.000 2.377 85 I HA 0.381 4.550 4.170 -0.001 0.000 0.293 85 I C -0.139 176.002 176.117 0.041 0.000 0.987 85 I CA -0.821 60.525 61.300 0.078 0.000 1.185 85 I CB 0.994 39.005 38.000 0.019 0.000 1.341 85 I HN 0.573 nan 8.210 nan 0.000 0.455 86 L N 5.807 127.048 121.223 0.030 0.000 2.322 86 L HA 0.615 4.954 4.340 -0.001 0.000 0.269 86 L C -0.733 176.101 176.870 -0.060 0.000 1.012 86 L CA -1.001 53.831 54.840 -0.015 0.000 0.815 86 L CB 2.261 44.302 42.059 -0.030 0.000 1.295 86 L HN 0.320 nan 8.230 nan 0.000 0.438 87 L N 1.985 123.135 121.223 -0.122 0.000 2.385 87 L HA 0.647 4.986 4.340 -0.001 0.000 0.273 87 L C -0.965 175.765 176.870 -0.232 0.000 0.990 87 L CA -0.061 54.626 54.840 -0.256 0.000 0.821 87 L CB 1.816 43.736 42.059 -0.232 0.000 1.279 87 L HN 0.557 nan 8.230 nan 0.000 0.412 88 M N 3.508 122.929 119.600 -0.298 0.000 2.395 88 M HA 0.341 4.820 4.480 -0.001 0.000 0.307 88 M C -1.433 174.693 176.300 -0.291 0.000 1.091 88 M CA -0.666 54.474 55.300 -0.266 0.000 0.919 88 M CB 2.037 34.462 32.600 -0.292 0.000 1.662 88 M HN 0.505 nan 8.290 nan 0.000 0.440 89 D N 3.575 123.840 120.400 -0.226 0.000 2.428 89 D HA 0.257 4.896 4.640 -0.001 0.000 0.221 89 D C 0.349 176.540 176.300 -0.181 0.000 1.123 89 D CA -0.096 53.783 54.000 -0.202 0.000 0.869 89 D CB 0.757 41.480 40.800 -0.128 0.000 1.032 89 D HN 0.615 nan 8.370 nan 0.000 0.506 90 L N 3.113 124.196 121.223 -0.233 0.000 2.610 90 L HA 0.050 4.389 4.340 -0.001 0.000 0.232 90 L C 1.202 178.118 176.870 0.076 0.000 1.149 90 L CA 0.204 54.968 54.840 -0.125 0.000 0.872 90 L CB -0.257 41.690 42.059 -0.187 0.000 0.992 90 L HN 0.267 nan 8.230 nan 0.000 0.447 91 N N -0.315 118.409 118.700 0.041 0.000 2.457 91 N HA -0.048 4.691 4.740 -0.001 0.000 0.180 91 N C 0.274 175.825 175.510 0.069 0.000 1.050 91 N CA 0.224 53.347 53.050 0.121 0.000 0.906 91 N CB 0.184 38.727 38.487 0.093 0.000 0.968 91 N HN 0.368 nan 8.380 nan 0.000 0.445 92 E N 0.618 120.835 120.200 0.028 0.000 2.373 92 E HA 0.083 4.433 4.350 -0.001 0.000 0.263 92 E C 0.530 177.162 176.600 0.053 0.000 1.073 92 E CA -0.105 56.308 56.400 0.022 0.000 0.894 92 E CB 0.954 30.646 29.700 -0.012 0.000 1.008 92 E HN 0.089 nan 8.360 nan 0.000 0.420 93 K N 1.226 121.654 120.400 0.045 0.000 2.097 93 K HA -0.075 4.244 4.320 -0.001 0.000 0.205 93 K C -0.076 176.572 176.600 0.080 0.000 1.050 93 K CA 0.979 57.303 56.287 0.061 0.000 0.938 93 K CB 0.315 32.837 32.500 0.038 0.000 0.718 93 K HN 0.393 nan 8.250 nan 0.000 0.442 94 E N 1.307 121.537 120.200 0.051 0.000 2.546 94 E HA 0.214 4.563 4.350 -0.001 0.000 0.227 94 E C -2.586 174.015 176.600 0.001 0.000 1.009 94 E CA -1.952 54.476 56.400 0.047 0.000 0.813 94 E CB 1.150 30.865 29.700 0.025 0.000 1.269 94 E HN 0.079 nan 8.360 nan 0.000 0.432 95 P HA 0.064 nan 4.420 nan 0.000 0.265 95 P C -0.741 176.486 177.300 -0.123 0.000 1.193 95 P CA 0.111 63.137 63.100 -0.124 0.000 0.765 95 P CB 0.765 32.301 31.700 -0.273 0.000 0.823 96 A N 3.007 125.765 122.820 -0.103 0.000 2.337 96 A HA 0.605 4.925 4.320 -0.001 0.000 0.329 96 A C -0.056 177.467 177.584 -0.102 0.000 1.146 96 A CA -0.703 51.284 52.037 -0.084 0.000 0.800 96 A CB 1.002 19.968 19.000 -0.056 0.000 1.220 96 A HN 0.456 nan 8.150 nan 0.000 0.472 97 V N 1.017 120.876 119.914 -0.091 0.000 2.686 97 V HA 0.789 4.908 4.120 -0.001 0.000 0.295 97 V C 0.188 176.241 176.094 -0.068 0.000 1.057 97 V CA 0.150 62.395 62.300 -0.093 0.000 1.012 97 V CB 0.798 32.573 31.823 -0.079 0.000 1.006 97 V HN 1.321 nan 8.190 nan 0.000 0.477 98 S N 1.896 117.555 115.700 -0.069 0.000 2.570 98 S HA 0.540 5.010 4.470 -0.001 0.000 0.286 98 S C -0.639 173.941 174.600 -0.034 0.000 1.099 98 S CA -0.754 57.419 58.200 -0.045 0.000 0.913 98 S CB 1.781 64.958 63.200 -0.039 0.000 1.085 98 S HN 1.013 nan 8.310 nan 0.000 0.480 99 E N 1.601 121.788 120.200 -0.021 0.000 2.290 99 E HA 0.264 4.614 4.350 -0.001 0.000 0.277 99 E C -0.804 175.791 176.600 -0.007 0.000 1.035 99 E CA -0.437 55.956 56.400 -0.012 0.000 0.873 99 E CB 0.398 30.093 29.700 -0.009 0.000 1.029 99 E HN 0.595 nan 8.360 nan 0.000 0.419 100 L N 4.409 125.631 121.223 -0.001 0.000 2.360 100 L HA 0.157 4.497 4.340 -0.001 0.000 0.276 100 L C 0.743 177.594 176.870 -0.032 0.000 1.121 100 L CA 0.048 54.894 54.840 0.011 0.000 0.845 100 L CB 0.626 42.714 42.059 0.048 0.000 1.143 100 L HN 0.596 nan 8.230 nan 0.000 0.452 101 E N 3.782 123.968 120.200 -0.024 0.000 2.324 101 E HA 0.164 4.513 4.350 -0.001 0.000 0.271 101 E C -0.627 175.933 176.600 -0.067 0.000 1.028 101 E CA -0.432 55.941 56.400 -0.044 0.000 0.890 101 E CB 0.724 30.408 29.700 -0.026 0.000 1.004 101 E HN 0.425 nan 8.360 nan 0.000 0.431 102 I N 7.009 127.514 120.570 -0.109 0.000 2.337 102 I HA 0.156 4.326 4.170 -0.001 0.000 0.291 102 I C 0.402 176.506 176.117 -0.021 0.000 1.046 102 I CA -0.258 60.984 61.300 -0.096 0.000 1.324 102 I CB 0.327 38.209 38.000 -0.196 0.000 1.409 102 I HN 0.445 nan 8.210 nan 0.000 0.494 103 I N 3.603 124.196 120.570 0.037 0.000 2.607 103 I HA 1.039 5.208 4.170 -0.001 0.000 0.305 103 I C 0.186 176.355 176.117 0.086 0.000 0.995 103 I CA -0.345 60.980 61.300 0.042 0.000 1.148 103 I CB 1.961 39.978 38.000 0.027 0.000 1.323 103 I HN 0.668 nan 8.210 nan 0.000 0.461 104 G N 3.399 112.233 108.800 0.056 0.000 2.317 104 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.445 104 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.445 104 G C -0.867 174.053 174.900 0.034 0.000 1.486 104 G CA -0.712 44.431 45.100 0.071 0.000 0.991 104 G HN 0.685 nan 8.290 nan 0.000 0.660 105 N N -0.331 118.389 118.700 0.033 0.000 2.214 105 N HA 0.084 4.823 4.740 -0.001 0.000 0.214 105 N C 1.777 177.294 175.510 0.011 0.000 1.132 105 N CA 0.863 53.919 53.050 0.010 0.000 0.856 105 N CB 0.765 39.257 38.487 0.009 0.000 1.020 105 N HN 0.751 nan 8.380 nan 0.000 0.509 106 T N -2.016 112.567 114.554 0.047 0.000 3.086 106 T HA 0.231 4.580 4.350 -0.001 0.000 0.250 106 T C 0.370 175.037 174.700 -0.056 0.000 1.074 106 T CA -0.146 61.994 62.100 0.066 0.000 0.988 106 T CB 0.357 69.336 68.868 0.184 0.000 0.988 106 T HN -0.066 nan 8.240 nan 0.000 0.530 107 L N 1.713 122.804 121.223 -0.220 0.000 2.385 107 L HA 0.621 4.961 4.340 -0.001 0.000 0.273 107 L C -1.552 175.205 176.870 -0.188 0.000 0.990 107 L CA -0.831 53.765 54.840 -0.406 0.000 0.821 107 L CB 2.128 43.691 42.059 -0.826 0.000 1.279 107 L HN -0.089 nan 8.230 nan 0.000 0.412 108 D N 4.233 124.562 120.400 -0.117 0.000 2.365 108 D HA 0.147 4.786 4.640 -0.001 0.000 0.237 108 D C 1.201 177.482 176.300 -0.032 0.000 1.190 108 D CA -0.109 53.858 54.000 -0.055 0.000 0.867 108 D CB 0.617 41.404 40.800 -0.021 0.000 1.050 108 D HN 0.599 nan 8.370 nan 0.000 0.491 109 I N 1.253 121.793 120.570 -0.050 0.000 3.251 109 I HA -0.042 4.128 4.170 -0.001 0.000 0.277 109 I C 1.638 177.786 176.117 0.052 0.000 1.268 109 I CA 0.344 61.623 61.300 -0.034 0.000 1.449 109 I CB -0.103 37.829 38.000 -0.113 0.000 1.083 109 I HN 0.194 nan 8.210 nan 0.000 0.464 110 S N 1.208 116.926 115.700 0.031 0.000 2.453 110 S HA -0.088 4.381 4.470 -0.001 0.000 0.231 110 S C 1.832 176.463 174.600 0.053 0.000 1.005 110 S CA 0.828 59.048 58.200 0.033 0.000 0.949 110 S CB -0.704 62.502 63.200 0.010 0.000 0.774 110 S HN 0.686 nan 8.310 nan 0.000 0.510 111 S N -0.123 115.621 115.700 0.073 0.000 2.568 111 S HA 0.359 4.828 4.470 -0.001 0.000 0.232 111 S C -0.046 174.623 174.600 0.115 0.000 0.975 111 S CA -0.839 57.400 58.200 0.066 0.000 0.949 111 S CB -0.760 62.463 63.200 0.038 0.000 0.829 111 S HN 0.371 nan 8.310 nan 0.000 0.479 112 F N 3.825 123.767 119.950 -0.015 0.000 2.578 112 F HA 0.470 4.997 4.527 -0.001 0.000 0.376 112 F C 0.298 176.098 175.800 -0.001 0.000 1.085 112 F CA -0.405 57.594 58.000 -0.002 0.000 1.260 112 F CB 0.386 39.391 39.000 0.008 0.000 1.095 112 F HN 0.281 nan 8.300 nan 0.000 0.573 113 N N 7.292 125.678 118.700 -0.523 0.000 2.722 113 N HA 0.325 5.065 4.740 -0.001 0.000 0.242 113 N C -3.225 172.018 175.510 -0.445 0.000 1.398 113 N CA -1.833 51.008 53.050 -0.348 0.000 0.755 113 N CB 1.073 39.486 38.487 -0.124 0.000 1.268 113 N HN 0.136 nan 8.380 nan 0.000 0.522 114 P HA 0.260 nan 4.420 nan 0.000 0.281 114 P C -0.492 176.726 177.300 -0.135 0.000 1.249 114 P CA 0.131 62.935 63.100 -0.493 0.000 0.810 114 P CB 2.179 33.565 31.700 -0.522 0.000 1.008 115 H N 0.381 119.347 119.070 -0.173 0.000 5.185 115 H HA 0.449 5.005 4.556 -0.001 0.000 0.179 115 H C 0.627 175.923 175.328 -0.053 0.000 1.316 115 H CA -0.556 55.457 56.048 -0.058 0.000 0.320 115 H CB 0.621 30.391 29.762 0.013 0.000 1.613 115 H HN 0.516 nan 8.280 nan 0.000 0.308 116 G N 0.898 109.664 108.800 -0.057 0.000 2.594 116 G HA2 0.396 4.355 3.960 -0.001 0.000 0.243 116 G HA3 0.396 4.355 3.960 -0.001 0.000 0.243 116 G C -0.299 174.558 174.900 -0.071 0.000 1.229 116 G CA 0.315 45.355 45.100 -0.100 0.000 0.843 116 G HN 0.582 nan 8.290 nan 0.000 0.578 117 I N -2.766 117.775 120.570 -0.047 0.000 3.191 117 I HA 0.881 5.051 4.170 -0.001 0.000 0.313 117 I C -0.640 175.456 176.117 -0.036 0.000 1.193 117 I CA -1.101 60.169 61.300 -0.050 0.000 0.968 117 I CB 2.251 40.231 38.000 -0.033 0.000 1.262 117 I HN 0.624 nan 8.210 nan 0.000 0.456 118 S N 0.440 116.115 115.700 -0.041 0.000 2.565 118 S HA 0.777 5.246 4.470 -0.001 0.000 0.269 118 S C -0.842 173.761 174.600 0.005 0.000 1.153 118 S CA 0.044 58.251 58.200 0.012 0.000 0.835 118 S CB 2.010 65.234 63.200 0.041 0.000 1.122 118 S HN 1.095 nan 8.310 nan 0.000 0.462 119 T N 0.116 114.707 114.554 0.061 0.000 2.930 119 T HA 0.840 5.189 4.350 -0.001 0.000 0.290 119 T C -1.208 173.641 174.700 0.249 0.000 1.052 119 T CA -0.653 61.498 62.100 0.086 0.000 1.017 119 T CB 1.514 70.390 68.868 0.013 0.000 1.137 119 T HN 0.619 nan 8.240 nan 0.000 0.511 120 F N 0.626 120.657 119.950 0.135 0.000 2.588 120 F HA 0.680 5.206 4.527 -0.001 0.000 0.314 120 F C -1.856 174.082 175.800 0.231 0.000 1.134 120 F CA -1.488 56.612 58.000 0.167 0.000 0.961 120 F CB 1.406 40.495 39.000 0.149 0.000 1.239 120 F HN 0.633 nan 8.300 nan 0.000 0.448 121 I N 6.182 126.413 120.570 -0.565 0.000 2.328 121 I HA 0.208 4.378 4.170 -0.001 0.000 0.287 121 I C -0.454 175.319 176.117 -0.574 0.000 1.012 121 I CA -0.755 60.333 61.300 -0.353 0.000 1.195 121 I CB 0.817 38.704 38.000 -0.189 0.000 1.350 121 I HN 0.600 nan 8.210 nan 0.000 0.464 122 D N 4.352 124.685 120.400 -0.113 0.000 2.380 122 D HA -0.012 4.627 4.640 -0.001 0.000 0.254 122 D C 0.632 176.946 176.300 0.024 0.000 1.288 122 D CA -0.151 53.888 54.000 0.064 0.000 1.008 122 D CB 0.759 41.839 40.800 0.468 0.000 1.099 122 D HN 0.345 nan 8.370 nan 0.000 0.537 123 D N -0.877 119.578 120.400 0.091 0.000 2.144 123 D HA -0.134 4.505 4.640 -0.001 0.000 0.199 123 D C 0.969 177.302 176.300 0.055 0.000 0.984 123 D CA 1.416 55.452 54.000 0.061 0.000 0.834 123 D CB -0.493 40.352 40.800 0.075 0.000 0.955 123 D HN 0.664 nan 8.370 nan 0.000 0.465 124 D N -0.591 119.854 120.400 0.076 0.000 2.352 124 D HA -0.052 4.587 4.640 -0.001 0.000 0.232 124 D C 0.504 176.828 176.300 0.039 0.000 1.055 124 D CA 0.014 54.047 54.000 0.055 0.000 0.891 124 D CB -0.254 40.581 40.800 0.059 0.000 0.897 124 D HN -0.065 nan 8.370 nan 0.000 0.529 125 N N -1.297 117.423 118.700 0.034 0.000 2.984 125 N HA -0.152 4.587 4.740 -0.001 0.000 0.227 125 N C -0.793 174.724 175.510 0.011 0.000 0.903 125 N CA 1.052 54.112 53.050 0.017 0.000 0.995 125 N CB -1.707 36.788 38.487 0.014 0.000 1.065 125 N HN 0.291 nan 8.380 nan 0.000 0.585 126 T N 1.174 115.734 114.554 0.009 0.000 2.905 126 T HA 0.169 4.518 4.350 -0.001 0.000 0.299 126 T C 0.617 175.261 174.700 -0.093 0.000 1.024 126 T CA 0.151 62.199 62.100 -0.086 0.000 1.151 126 T CB 1.284 70.076 68.868 -0.126 0.000 0.987 126 T HN -0.005 nan 8.240 nan 0.000 0.535 127 V N 5.020 124.871 119.914 -0.105 0.000 2.370 127 V HA 0.317 4.436 4.120 -0.001 0.000 0.279 127 V C -0.600 175.412 176.094 -0.137 0.000 1.029 127 V CA -0.798 61.512 62.300 0.018 0.000 0.870 127 V CB 0.202 32.170 31.823 0.241 0.000 0.984 127 V HN 0.738 nan 8.190 nan 0.000 0.451 128 Y N 4.711 125.107 120.300 0.159 0.000 2.342 128 Y HA 0.627 5.176 4.550 -0.001 0.000 0.334 128 Y C -0.073 175.846 175.900 0.032 0.000 1.067 128 Y CA -0.758 57.425 58.100 0.138 0.000 1.128 128 Y CB 1.632 40.209 38.460 0.195 0.000 1.200 128 Y HN 0.507 nan 8.280 nan 0.000 0.464 129 L N 4.414 125.713 121.223 0.127 0.000 2.305 129 L HA 0.584 4.923 4.340 -0.001 0.000 0.284 129 L C -1.708 175.237 176.870 0.125 0.000 1.013 129 L CA -0.581 54.232 54.840 -0.045 0.000 0.819 129 L CB 0.727 42.603 42.059 -0.305 0.000 1.227 129 L HN 0.488 nan 8.230 nan 0.000 0.417 130 L N 5.890 127.133 121.223 0.034 0.000 2.317 130 L HA 0.707 5.046 4.340 -0.001 0.000 0.281 130 L C -0.643 176.212 176.870 -0.026 0.000 1.024 130 L CA -0.337 54.487 54.840 -0.026 0.000 0.810 130 L CB 1.977 43.934 42.059 -0.169 0.000 1.240 130 L HN 0.332 nan 8.230 nan 0.000 0.427 131 V N 3.404 123.334 119.914 0.027 0.000 2.623 131 V HA 0.421 4.541 4.120 -0.001 0.000 0.304 131 V C -0.323 175.726 176.094 -0.076 0.000 1.054 131 V CA -0.917 61.412 62.300 0.048 0.000 0.882 131 V CB 2.284 34.303 31.823 0.327 0.000 1.002 131 V HN 0.394 nan 8.190 nan 0.000 0.424 132 V N 4.240 124.057 119.914 -0.161 0.000 2.572 132 V HA 0.303 4.422 4.120 -0.001 0.000 0.291 132 V C 0.152 176.066 176.094 -0.300 0.000 1.039 132 V CA 0.097 62.247 62.300 -0.250 0.000 1.055 132 V CB 1.167 32.835 31.823 -0.258 0.000 0.969 132 V HN 0.943 nan 8.190 nan 0.000 0.482 133 N N 2.328 120.807 118.700 -0.368 0.000 2.225 133 N HA 0.384 5.123 4.740 -0.001 0.000 0.298 133 N C -0.969 174.277 175.510 -0.440 0.000 1.076 133 N CA -0.628 52.207 53.050 -0.358 0.000 0.792 133 N CB 1.527 39.938 38.487 -0.127 0.000 1.498 133 N HN 0.630 nan 8.380 nan 0.000 0.474 134 H N 2.238 121.269 119.070 -0.065 0.000 2.418 134 H HA 0.348 4.903 4.556 -0.001 0.000 0.238 134 H C -2.297 173.008 175.328 -0.038 0.000 1.403 134 H CA -1.467 54.563 56.048 -0.030 0.000 1.419 134 H CB 0.612 30.364 29.762 -0.017 0.000 1.463 134 H HN 0.413 nan 8.280 nan 0.000 0.515 135 P HA 0.138 nan 4.420 nan 0.000 0.276 135 P C 1.073 178.399 177.300 0.044 0.000 1.264 135 P CA 0.638 63.761 63.100 0.040 0.000 0.769 135 P CB 1.091 32.812 31.700 0.034 0.000 0.840 136 G N 3.962 112.777 108.800 0.025 0.000 2.566 136 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.280 136 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.280 136 G C 0.821 175.740 174.900 0.031 0.000 1.225 136 G CA 0.491 45.600 45.100 0.016 0.000 0.966 136 G HN 0.694 nan 8.290 nan 0.000 0.560 137 S N -0.333 115.384 115.700 0.028 0.000 2.572 137 S HA 0.531 5.001 4.470 -0.001 0.000 0.228 137 S C 1.078 175.716 174.600 0.063 0.000 0.963 137 S CA 0.977 59.194 58.200 0.029 0.000 0.939 137 S CB -0.136 63.070 63.200 0.010 0.000 0.804 137 S HN 2.099 nan 8.310 nan 0.000 0.480 138 S N 0.955 116.705 115.700 0.084 0.000 2.645 138 S HA 0.682 5.151 4.470 -0.001 0.000 0.266 138 S C -0.054 174.650 174.600 0.173 0.000 1.258 138 S CA -0.505 57.755 58.200 0.099 0.000 0.990 138 S CB 1.123 64.360 63.200 0.062 0.000 0.967 138 S HN 0.212 nan 8.310 nan 0.000 0.556 139 S N 0.567 116.348 115.700 0.135 0.000 2.513 139 S HA 0.817 5.286 4.470 -0.001 0.000 0.299 139 S C -0.238 174.364 174.600 0.002 0.000 1.087 139 S CA -0.664 57.599 58.200 0.104 0.000 1.012 139 S CB 1.694 64.967 63.200 0.122 0.000 1.044 139 S HN 1.077 nan 8.310 nan 0.000 0.485 140 T N -1.386 113.124 114.554 -0.073 0.000 2.865 140 T HA 0.774 5.123 4.350 -0.001 0.000 0.294 140 T C -1.186 173.419 174.700 -0.158 0.000 1.119 140 T CA -0.731 61.318 62.100 -0.085 0.000 1.007 140 T CB 1.020 69.854 68.868 -0.057 0.000 1.225 140 T HN 0.288 nan 8.240 nan 0.000 0.515 141 V N 1.965 121.765 119.914 -0.189 0.000 2.409 141 V HA 0.495 4.615 4.120 -0.001 0.000 0.291 141 V C -0.608 175.357 176.094 -0.215 0.000 1.020 141 V CA -0.784 61.344 62.300 -0.287 0.000 0.848 141 V CB 1.536 33.024 31.823 -0.559 0.000 0.990 141 V HN 0.886 nan 8.190 nan 0.000 0.430 142 E N 3.723 123.838 120.200 -0.141 0.000 2.174 142 E HA 0.456 4.805 4.350 -0.001 0.000 0.282 142 E C -0.822 175.588 176.600 -0.317 0.000 0.992 142 E CA -0.452 55.842 56.400 -0.177 0.000 0.803 142 E CB 2.352 32.018 29.700 -0.057 0.000 1.090 142 E HN 0.383 nan 8.360 nan 0.000 0.396 143 V N 4.267 123.913 119.914 -0.446 0.000 2.394 143 V HA 0.423 4.542 4.120 -0.001 0.000 0.282 143 V C -0.375 175.429 176.094 -0.482 0.000 1.031 143 V CA -0.514 61.597 62.300 -0.314 0.000 0.881 143 V CB 0.112 31.808 31.823 -0.210 0.000 0.982 143 V HN 0.451 nan 8.190 nan 0.000 0.451 144 F N 2.596 122.563 119.950 0.029 0.000 2.563 144 F HA 0.572 5.099 4.527 -0.001 0.000 0.316 144 F C 0.106 175.956 175.800 0.085 0.000 1.076 144 F CA -0.935 57.091 58.000 0.043 0.000 0.921 144 F CB 2.033 41.058 39.000 0.041 0.000 1.209 144 F HN 0.316 nan 8.300 nan 0.000 0.462 145 K N 2.378 122.918 120.400 0.233 0.000 2.211 145 K HA 0.363 4.682 4.320 -0.001 0.000 0.275 145 K C -1.163 175.515 176.600 0.129 0.000 1.024 145 K CA -0.516 55.797 56.287 0.043 0.000 0.887 145 K CB 0.699 33.156 32.500 -0.071 0.000 1.084 145 K HN 0.532 nan 8.250 nan 0.000 0.463 146 F N 4.489 124.399 119.950 -0.068 0.000 2.472 146 F HA 0.118 4.644 4.527 -0.001 0.000 0.364 146 F C -0.447 175.349 175.800 -0.006 0.000 1.090 146 F CA -0.064 57.942 58.000 0.011 0.000 1.188 146 F CB 0.630 39.693 39.000 0.105 0.000 1.105 146 F HN 0.497 nan 8.300 nan 0.000 0.536 147 Q N 6.067 125.610 119.800 -0.428 0.000 2.465 147 Q HA 0.094 4.434 4.340 -0.001 0.000 0.237 147 Q C 0.902 176.407 176.000 -0.824 0.000 1.051 147 Q CA -0.253 55.259 55.803 -0.484 0.000 0.874 147 Q CB 1.380 29.989 28.738 -0.215 0.000 1.207 147 Q HN 0.859 nan 8.270 nan 0.000 0.508 148 E N 3.313 122.925 120.200 -0.980 0.000 2.028 148 E HA -0.223 4.127 4.350 -0.001 0.000 0.191 148 E C 1.014 177.388 176.600 -0.375 0.000 0.988 148 E CA 1.087 56.928 56.400 -0.931 0.000 0.799 148 E CB 0.353 29.772 29.700 -0.469 0.000 0.755 148 E HN 0.598 nan 8.360 nan 0.000 0.447 149 E N 0.064 120.111 120.200 -0.255 0.000 2.097 149 E HA -0.238 4.111 4.350 -0.001 0.000 0.196 149 E C 1.900 178.427 176.600 -0.121 0.000 1.000 149 E CA 1.658 57.971 56.400 -0.145 0.000 0.804 149 E CB -0.022 29.609 29.700 -0.115 0.000 0.740 149 E HN 0.329 nan 8.360 nan 0.000 0.454 150 E N 0.030 120.144 120.200 -0.143 0.000 2.442 150 E HA 0.002 4.351 4.350 -0.001 0.000 0.195 150 E C -0.094 176.464 176.600 -0.070 0.000 1.030 150 E CA 0.067 56.412 56.400 -0.092 0.000 0.869 150 E CB 0.225 29.875 29.700 -0.083 0.000 0.857 150 E HN -0.042 nan 8.360 nan 0.000 0.505 151 K N 0.271 120.617 120.400 -0.089 0.000 3.239 151 K HA -0.141 4.179 4.320 -0.001 0.000 0.270 151 K C -1.257 175.380 176.600 0.063 0.000 1.049 151 K CA 0.775 57.077 56.287 0.024 0.000 0.769 151 K CB -1.834 30.679 32.500 0.022 0.000 1.305 151 K HN 0.305 nan 8.250 nan 0.000 0.469 152 S N -1.102 114.629 115.700 0.051 0.000 2.579 152 S HA 0.811 5.281 4.470 -0.001 0.000 0.272 152 S C -0.802 173.863 174.600 0.109 0.000 1.141 152 S CA -1.268 56.962 58.200 0.050 0.000 0.843 152 S CB 1.935 65.133 63.200 -0.003 0.000 1.122 152 S HN 0.120 nan 8.310 nan 0.000 0.468 153 L N 2.118 123.381 121.223 0.066 0.000 2.325 153 L HA 0.547 4.887 4.340 -0.001 0.000 0.281 153 L C -1.114 175.857 176.870 0.169 0.000 1.004 153 L CA -0.925 53.967 54.840 0.087 0.000 0.823 153 L CB 1.721 43.644 42.059 -0.227 0.000 1.236 153 L HN 0.720 nan 8.230 nan 0.000 0.415 154 L N 4.121 125.469 121.223 0.208 0.000 2.265 154 L HA 0.306 4.645 4.340 -0.001 0.000 0.288 154 L C 0.123 177.178 176.870 0.309 0.000 1.058 154 L CA 0.176 55.133 54.840 0.197 0.000 0.809 154 L CB 0.504 42.621 42.059 0.097 0.000 1.179 154 L HN 0.467 nan 8.230 nan 0.000 0.429 155 H N 5.512 124.702 119.070 0.200 0.000 2.803 155 H HA 0.135 4.690 4.556 -0.001 0.000 0.330 155 H C 0.096 175.383 175.328 -0.070 0.000 1.057 155 H CA 0.344 56.380 56.048 -0.020 0.000 1.458 155 H CB 1.100 30.806 29.762 -0.094 0.000 1.470 155 H HN 0.855 nan 8.280 nan 0.000 0.560 156 L N 3.961 124.783 121.223 -0.669 0.000 2.445 156 L HA 0.196 4.535 4.340 -0.001 0.000 0.207 156 L C 0.368 176.888 176.870 -0.584 0.000 1.053 156 L CA 0.317 54.909 54.840 -0.412 0.000 0.841 156 L CB 0.316 42.271 42.059 -0.174 0.000 1.074 156 L HN 0.545 nan 8.230 nan 0.000 0.479 157 K N -0.823 119.027 120.400 -0.918 0.000 2.625 157 K HA 0.308 4.628 4.320 -0.001 0.000 0.284 157 K C -1.483 174.914 176.600 -0.339 0.000 0.984 157 K CA -0.589 55.387 56.287 -0.519 0.000 0.865 157 K CB 1.886 34.237 32.500 -0.248 0.000 1.468 157 K HN -0.308 nan 8.250 nan 0.000 0.407 158 T N 2.854 117.367 114.554 -0.069 0.000 2.770 158 T HA 0.475 4.824 4.350 -0.001 0.000 0.283 158 T C -0.423 174.234 174.700 -0.073 0.000 0.988 158 T CA -0.545 61.550 62.100 -0.009 0.000 0.957 158 T CB 0.200 69.102 68.868 0.056 0.000 0.930 158 T HN 0.387 nan 8.240 nan 0.000 0.443 159 I N 5.148 125.641 120.570 -0.127 0.000 2.354 159 I HA 0.546 4.715 4.170 -0.001 0.000 0.292 159 I C 0.401 176.448 176.117 -0.117 0.000 0.989 159 I CA -0.811 60.384 61.300 -0.175 0.000 1.188 159 I CB 0.949 38.730 38.000 -0.366 0.000 1.342 159 I HN 0.481 nan 8.210 nan 0.000 0.457 160 R N 4.862 125.336 120.500 -0.043 0.000 2.855 160 R HA 0.671 5.010 4.340 -0.001 0.000 0.266 160 R C -1.180 175.190 176.300 0.117 0.000 1.034 160 R CA -0.997 55.112 56.100 0.015 0.000 0.944 160 R CB 2.701 33.005 30.300 0.008 0.000 1.219 160 R HN 0.559 nan 8.270 nan 0.000 0.474 161 H N 0.306 119.387 119.070 0.018 0.000 3.094 161 H HA 0.058 4.613 4.556 -0.001 0.000 0.335 161 H C -0.429 174.928 175.328 0.049 0.000 1.254 161 H CA -0.393 55.686 56.048 0.051 0.000 1.240 161 H CB 2.528 32.353 29.762 0.105 0.000 1.936 161 H HN 0.804 nan 8.280 nan 0.000 0.536 162 K N 3.058 123.317 120.400 -0.236 0.000 2.209 162 K HA 0.004 4.324 4.320 -0.001 0.000 0.204 162 K C 0.599 177.296 176.600 0.161 0.000 1.048 162 K CA 1.238 57.495 56.287 -0.050 0.000 0.940 162 K CB 0.112 32.525 32.500 -0.146 0.000 0.729 162 K HN 0.499 nan 8.250 nan 0.000 0.451 163 L N 1.349 122.832 121.223 0.432 0.000 2.612 163 L HA 0.134 4.473 4.340 -0.001 0.000 0.230 163 L C 0.561 177.627 176.870 0.327 0.000 1.140 163 L CA -0.020 55.083 54.840 0.439 0.000 0.896 163 L CB 0.169 42.462 42.059 0.389 0.000 1.065 163 L HN 0.140 nan 8.230 nan 0.000 0.447 164 L N 1.224 122.584 121.223 0.229 0.000 2.892 164 L HA 0.217 4.556 4.340 -0.001 0.000 0.251 164 L C -1.342 175.564 176.870 0.061 0.000 1.339 164 L CA -0.848 54.055 54.840 0.105 0.000 0.900 164 L CB 0.571 42.706 42.059 0.126 0.000 1.246 164 L HN -0.069 nan 8.230 nan 0.000 0.524 165 P HA -0.077 nan 4.420 nan 0.000 0.218 165 P C 0.722 178.047 177.300 0.042 0.000 1.152 165 P CA 0.828 63.949 63.100 0.035 0.000 0.826 165 P CB 0.590 32.296 31.700 0.010 0.000 0.790 166 S N -0.180 115.525 115.700 0.007 0.000 2.564 166 S HA 0.319 4.789 4.470 -0.001 0.000 0.141 166 S C -0.724 173.905 174.600 0.048 0.000 1.474 166 S CA -0.527 57.706 58.200 0.055 0.000 1.236 166 S CB -0.431 62.808 63.200 0.066 0.000 1.481 166 S HN -0.270 nan 8.310 nan 0.000 0.397 167 V N 3.982 123.966 119.914 0.118 0.000 2.607 167 V HA 0.428 4.547 4.120 -0.001 0.000 0.289 167 V C 1.159 177.288 176.094 0.059 0.000 1.053 167 V CA -0.370 61.945 62.300 0.026 0.000 0.996 167 V CB 1.610 33.419 31.823 -0.023 0.000 0.995 167 V HN 0.771 nan 8.190 nan 0.000 0.476 168 N N 1.874 120.514 118.700 -0.099 0.000 2.646 168 N HA 0.063 4.802 4.740 -0.001 0.000 0.214 168 N C -0.126 175.114 175.510 -0.450 0.000 1.042 168 N CA 0.345 53.218 53.050 -0.295 0.000 0.925 168 N CB 0.874 39.299 38.487 -0.104 0.000 1.383 168 N HN 0.799 nan 8.380 nan 0.000 0.439 169 D N 0.001 120.271 120.400 -0.217 0.000 2.579 169 D HA 0.344 4.984 4.640 -0.001 0.000 0.257 169 D C -0.917 175.329 176.300 -0.091 0.000 1.176 169 D CA -0.524 53.379 54.000 -0.163 0.000 0.914 169 D CB 2.099 42.844 40.800 -0.092 0.000 1.431 169 D HN 0.146 nan 8.370 nan 0.000 0.454 170 I N -0.551 119.976 120.570 -0.072 0.000 2.969 170 I HA 0.672 4.842 4.170 -0.001 0.000 0.307 170 I C -1.706 174.455 176.117 0.074 0.000 1.149 170 I CA -0.901 60.394 61.300 -0.009 0.000 1.008 170 I CB 1.130 38.977 38.000 -0.255 0.000 1.232 170 I HN 0.194 nan 8.210 nan 0.000 0.435 171 V N 4.446 124.481 119.914 0.202 0.000 2.444 171 V HA 0.839 4.959 4.120 -0.001 0.000 0.294 171 V C 0.237 176.502 176.094 0.286 0.000 1.022 171 V CA -0.191 62.245 62.300 0.226 0.000 0.850 171 V CB 1.264 33.238 31.823 0.251 0.000 0.992 171 V HN 1.209 nan 8.190 nan 0.000 0.426 172 A N 5.072 128.032 122.820 0.233 0.000 2.409 172 A HA 0.548 4.867 4.320 -0.001 0.000 0.262 172 A C 0.618 178.346 177.584 0.239 0.000 1.113 172 A CA 0.316 52.488 52.037 0.225 0.000 0.790 172 A CB 1.018 20.150 19.000 0.220 0.000 1.046 172 A HN 1.957 nan 8.150 nan 0.000 0.496 173 V N 0.279 120.233 119.914 0.067 0.000 3.253 173 V HA 0.666 4.785 4.120 -0.001 0.000 0.320 173 V C 0.471 176.226 176.094 -0.565 0.000 1.442 173 V CA 0.441 62.753 62.300 0.021 0.000 1.097 173 V CB -0.613 31.314 31.823 0.173 0.000 1.008 173 V HN 1.592 nan 8.190 nan 0.000 0.463 174 G N -0.237 107.918 108.800 -1.075 0.000 2.451 174 G HA2 0.488 4.447 3.960 -0.001 0.000 0.292 174 G HA3 0.488 4.447 3.960 -0.001 0.000 0.292 174 G C -2.897 171.411 174.900 -0.987 0.000 1.427 174 G CA -0.099 43.990 45.100 -1.685 0.000 0.792 174 G HN -0.080 nan 8.290 nan 0.000 0.498 175 P HA 0.019 nan 4.420 nan 0.000 0.219 175 P C 0.583 177.737 177.300 -0.244 0.000 1.146 175 P CA 1.371 64.118 63.100 -0.587 0.000 0.808 175 P CB 0.334 31.508 31.700 -0.878 0.000 0.779 176 E N -2.374 117.814 120.200 -0.020 0.000 3.586 176 E HA 0.131 4.480 4.350 -0.001 0.000 0.175 176 E C -0.757 175.705 176.600 -0.230 0.000 0.980 176 E CA -0.218 56.135 56.400 -0.078 0.000 1.391 176 E CB 0.234 29.807 29.700 -0.213 0.000 1.101 176 E HN 0.355 nan 8.360 nan 0.000 0.440 177 H N 0.180 119.120 119.070 -0.217 0.000 2.679 177 H HA 0.591 5.146 4.556 -0.001 0.000 0.360 177 H C -0.692 174.473 175.328 -0.272 0.000 1.105 177 H CA -1.003 54.770 56.048 -0.458 0.000 1.196 177 H CB 0.769 30.171 29.762 -0.599 0.000 1.636 177 H HN 0.108 nan 8.280 nan 0.000 0.531 178 F N -0.876 118.877 119.950 -0.329 0.000 2.719 178 F HA 0.509 5.035 4.527 -0.001 0.000 0.309 178 F C -2.014 173.647 175.800 -0.232 0.000 1.138 178 F CA -1.445 56.445 58.000 -0.183 0.000 0.943 178 F CB 0.832 39.772 39.000 -0.099 0.000 1.304 178 F HN 0.292 nan 8.300 nan 0.000 0.445 179 Y N 1.563 122.031 120.300 0.280 0.000 2.308 179 Y HA 0.730 5.280 4.550 -0.000 0.000 0.329 179 Y C 0.303 176.372 175.900 0.283 0.000 1.111 179 Y CA -0.498 57.738 58.100 0.226 0.000 1.179 179 Y CB 1.742 40.310 38.460 0.180 0.000 1.201 179 Y HN 0.956 nan 8.280 nan 0.000 0.483 180 A N 1.719 124.758 122.820 0.364 0.000 2.355 180 A HA 0.653 4.972 4.320 -0.001 0.000 0.317 180 A C -0.291 177.326 177.584 0.056 0.000 1.094 180 A CA -0.792 51.381 52.037 0.228 0.000 0.764 180 A CB 0.510 19.682 19.000 0.288 0.000 1.230 180 A HN 0.715 nan 8.150 nan 0.000 0.448 181 T N 0.550 115.084 114.554 -0.032 0.000 2.889 181 T HA 0.456 4.805 4.350 -0.001 0.000 0.291 181 T C -0.292 174.294 174.700 -0.190 0.000 0.995 181 T CA -0.802 61.211 62.100 -0.144 0.000 1.092 181 T CB 0.602 69.378 68.868 -0.153 0.000 0.954 181 T HN 0.495 nan 8.240 nan 0.000 0.506 182 N N 2.409 120.917 118.700 -0.321 0.000 2.417 182 N HA 0.193 4.932 4.740 -0.001 0.000 0.274 182 N C 0.021 175.367 175.510 -0.274 0.000 0.987 182 N CA -0.438 52.406 53.050 -0.344 0.000 0.912 182 N CB 1.946 40.012 38.487 -0.701 0.000 1.177 182 N HN 0.833 nan 8.380 nan 0.000 0.490 183 D N 0.389 120.650 120.400 -0.230 0.000 2.347 183 D HA -0.030 4.610 4.640 -0.001 0.000 0.215 183 D C -0.237 175.720 176.300 -0.571 0.000 0.976 183 D CA 1.256 54.961 54.000 -0.491 0.000 0.884 183 D CB 0.098 40.408 40.800 -0.817 0.000 0.915 183 D HN 0.497 nan 8.370 nan 0.000 0.526 184 H N -3.237 115.726 119.070 -0.178 0.000 3.008 184 H HA 0.261 4.816 4.556 -0.000 0.000 0.354 184 H C -0.794 174.622 175.328 0.146 0.000 1.252 184 H CA -0.934 55.133 56.048 0.032 0.000 1.117 184 H CB 1.180 30.997 29.762 0.090 0.000 1.857 184 H HN -0.132 nan 8.280 nan 0.000 0.547 185 Y N 0.378 120.859 120.300 0.301 0.000 2.389 185 Y HA 0.278 4.828 4.550 -0.001 0.000 0.292 185 Y C -0.341 175.622 175.900 0.106 0.000 1.117 185 Y CA 0.294 58.543 58.100 0.249 0.000 1.195 185 Y CB 0.495 39.096 38.460 0.236 0.000 1.076 185 Y HN 0.373 nan 8.280 nan 0.000 0.548 186 F N 0.382 120.648 119.950 0.526 0.000 2.371 186 F HA 0.259 4.786 4.527 -0.000 0.000 0.329 186 F C 0.899 176.797 175.800 0.163 0.000 1.107 186 F CA -0.343 57.863 58.000 0.344 0.000 1.137 186 F CB 0.938 40.164 39.000 0.378 0.000 1.214 186 F HN -0.181 nan 8.300 nan 0.000 0.536 187 I N -0.730 120.051 120.570 0.352 0.000 2.810 187 I HA -0.046 4.124 4.170 -0.001 0.000 0.262 187 I C 0.740 176.943 176.117 0.144 0.000 1.131 187 I CA 0.242 61.651 61.300 0.181 0.000 1.453 187 I CB -0.091 37.992 38.000 0.138 0.000 1.161 187 I HN 0.486 nan 8.210 nan 0.000 0.444 188 D N 2.452 122.957 120.400 0.174 0.000 2.493 188 D HA -0.026 4.613 4.640 -0.001 0.000 0.240 188 D C -1.767 174.599 176.300 0.110 0.000 1.142 188 D CA -1.141 52.929 54.000 0.116 0.000 0.872 188 D CB 1.802 42.667 40.800 0.109 0.000 1.173 188 D HN -0.043 nan 8.370 nan 0.000 0.467 189 P HA -0.130 nan 4.420 nan 0.000 0.217 189 P C 1.034 178.432 177.300 0.163 0.000 1.150 189 P CA 0.761 63.893 63.100 0.053 0.000 0.832 189 P CB 0.085 31.778 31.700 -0.012 0.000 0.787 190 Y N -0.500 119.849 120.300 0.082 0.000 2.114 190 Y HA -0.136 4.414 4.550 -0.001 0.000 0.284 190 Y C 2.193 178.228 175.900 0.225 0.000 1.143 190 Y CA 0.705 58.887 58.100 0.136 0.000 1.135 190 Y CB -1.378 37.163 38.460 0.135 0.000 0.980 190 Y HN -0.164 nan 8.280 nan 0.000 0.499 191 L N 0.685 122.078 121.223 0.284 0.000 2.012 191 L HA -0.234 4.105 4.340 -0.001 0.000 0.210 191 L C 2.488 179.509 176.870 0.252 0.000 1.073 191 L CA 2.176 57.072 54.840 0.093 0.000 0.748 191 L CB -1.053 40.835 42.059 -0.286 0.000 0.891 191 L HN 0.279 nan 8.230 nan 0.000 0.431 192 K N -1.411 119.159 120.400 0.282 0.000 2.097 192 K HA -0.140 4.179 4.320 -0.001 0.000 0.205 192 K C 2.217 179.050 176.600 0.388 0.000 1.050 192 K CA 1.614 58.101 56.287 0.333 0.000 0.938 192 K CB -0.559 31.914 32.500 -0.045 0.000 0.718 192 K HN 0.281 nan 8.250 nan 0.000 0.442 193 S N 0.244 116.130 115.700 0.310 0.000 2.368 193 S HA -0.135 4.335 4.470 -0.001 0.000 0.224 193 S C 1.778 176.580 174.600 0.336 0.000 1.029 193 S CA 0.527 58.925 58.200 0.330 0.000 0.988 193 S CB -0.585 62.726 63.200 0.186 0.000 0.838 193 S HN 0.604 nan 8.310 nan 0.000 0.462 194 W N 2.112 123.494 121.300 0.136 0.000 2.335 194 W HA -0.027 4.632 4.660 -0.002 0.000 0.311 194 W C 2.638 179.263 176.519 0.177 0.000 1.213 194 W CA 1.232 58.630 57.345 0.088 0.000 1.274 194 W CB -0.446 29.008 29.460 -0.010 0.000 1.148 194 W HN 0.524 nan 8.180 nan 0.000 0.498 195 E N 0.406 120.893 120.200 0.479 0.000 2.086 195 E HA -0.348 4.002 4.350 -0.001 0.000 0.200 195 E C 2.120 178.920 176.600 0.332 0.000 1.012 195 E CA 2.038 58.657 56.400 0.365 0.000 0.812 195 E CB -0.502 29.523 29.700 0.541 0.000 0.743 195 E HN 0.326 nan 8.360 nan 0.000 0.453 196 M N -0.059 119.813 119.600 0.454 0.000 2.099 196 M HA -0.164 4.315 4.480 -0.001 0.000 0.262 196 M C 2.082 178.621 176.300 0.399 0.000 1.067 196 M CA 1.655 57.199 55.300 0.407 0.000 1.124 196 M CB -0.277 32.633 32.600 0.517 0.000 1.353 196 M HN 0.257 nan 8.290 nan 0.000 0.410 197 H N -0.008 119.253 119.070 0.319 0.000 2.456 197 H HA -0.071 4.484 4.556 -0.001 0.000 0.296 197 H C 1.894 177.391 175.328 0.282 0.000 1.079 197 H CA 1.360 57.592 56.048 0.306 0.000 1.322 197 H CB -0.028 29.794 29.762 0.100 0.000 1.388 197 H HN 0.432 nan 8.280 nan 0.000 0.538 198 L N -0.397 121.042 121.223 0.360 0.000 2.492 198 L HA 0.070 4.409 4.340 -0.001 0.000 0.223 198 L C 1.481 178.458 176.870 0.180 0.000 1.132 198 L CA 0.422 55.412 54.840 0.250 0.000 0.850 198 L CB 0.132 42.308 42.059 0.196 0.000 0.966 198 L HN 0.327 nan 8.230 nan 0.000 0.454 199 G N 0.428 109.336 108.800 0.180 0.000 2.249 199 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.273 199 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.273 199 G C 0.913 175.831 174.900 0.030 0.000 1.036 199 G CA 0.406 45.577 45.100 0.118 0.000 0.824 199 G HN 0.338 nan 8.290 nan 0.000 0.504 200 L N -0.429 120.742 121.223 -0.088 0.000 2.081 200 L HA 0.044 4.384 4.340 -0.001 0.000 0.212 200 L C 2.416 179.174 176.870 -0.187 0.000 1.080 200 L CA 1.344 55.972 54.840 -0.354 0.000 0.754 200 L CB -0.547 40.937 42.059 -0.959 0.000 0.893 200 L HN 1.551 nan 8.230 nan 0.000 0.433 201 A N -1.355 121.460 122.820 -0.009 0.000 2.519 201 A HA -0.210 4.110 4.320 -0.001 0.000 0.297 201 A C 0.381 178.187 177.584 0.371 0.000 1.472 201 A CA 0.829 52.967 52.037 0.169 0.000 0.739 201 A CB -2.091 17.000 19.000 0.151 0.000 1.096 201 A HN 0.577 nan 8.150 nan 0.000 0.414 202 W N 0.306 121.704 121.300 0.162 0.000 3.132 202 W HA 0.328 4.986 4.660 -0.004 0.000 0.364 202 W C 1.306 178.061 176.519 0.392 0.000 1.129 202 W CA -0.092 57.357 57.345 0.172 0.000 1.815 202 W CB -0.677 28.780 29.460 -0.005 0.000 1.099 202 W HN 1.040 nan 8.180 nan 0.000 0.605 203 S N 1.672 117.702 115.700 0.551 0.000 2.593 203 S HA 0.583 5.052 4.470 -0.001 0.000 0.269 203 S C -0.493 174.468 174.600 0.602 0.000 1.334 203 S CA 0.022 58.493 58.200 0.453 0.000 1.015 203 S CB 0.767 64.067 63.200 0.166 0.000 0.912 203 S HN 0.143 nan 8.310 nan 0.000 0.541 204 F N -0.615 119.483 119.950 0.247 0.000 2.741 204 F HA 0.768 5.295 4.527 -0.002 0.000 0.313 204 F C -1.735 174.114 175.800 0.081 0.000 1.153 204 F CA -1.413 56.744 58.000 0.262 0.000 0.931 204 F CB 0.937 40.080 39.000 0.239 0.000 1.335 204 F HN 0.409 nan 8.300 nan 0.000 0.460 205 V N 1.008 121.068 119.914 0.244 0.000 2.495 205 V HA 0.670 4.789 4.120 -0.001 0.000 0.298 205 V C -0.678 175.568 176.094 0.253 0.000 1.031 205 V CA -0.398 61.952 62.300 0.082 0.000 0.871 205 V CB 1.845 33.665 31.823 -0.005 0.000 0.988 205 V HN 0.929 nan 8.190 nan 0.000 0.432 206 T N 4.153 118.829 114.554 0.203 0.000 2.824 206 T HA 0.447 4.797 4.350 -0.001 0.000 0.282 206 T C -1.181 173.612 174.700 0.155 0.000 0.993 206 T CA -0.318 61.905 62.100 0.206 0.000 0.967 206 T CB 1.152 70.115 68.868 0.158 0.000 0.960 206 T HN 0.531 nan 8.240 nan 0.000 0.441 207 Y N 3.697 123.969 120.300 -0.046 0.000 2.326 207 Y HA 0.558 5.108 4.550 -0.001 0.000 0.337 207 Y C -1.223 174.391 175.900 -0.476 0.000 1.023 207 Y CA -1.600 56.293 58.100 -0.345 0.000 1.143 207 Y CB 0.474 38.747 38.460 -0.311 0.000 1.183 207 Y HN 0.687 nan 8.280 nan 0.000 0.485 208 Y N 6.062 125.426 120.300 -1.561 0.000 2.364 208 Y HA 0.628 5.177 4.550 -0.001 0.000 0.340 208 Y C -0.847 174.027 175.900 -1.709 0.000 0.975 208 Y CA -0.379 56.813 58.100 -1.513 0.000 1.089 208 Y CB 1.198 38.607 38.460 -1.751 0.000 1.192 208 Y HN 0.719 nan 8.280 nan 0.000 0.454 209 S N 4.779 119.308 115.700 -1.952 0.000 2.618 209 S HA 0.533 5.002 4.470 -0.001 0.000 0.277 209 S C -2.677 171.117 174.600 -1.342 0.000 1.138 209 S CA -1.541 55.778 58.200 -1.468 0.000 0.844 209 S CB 2.111 64.714 63.200 -0.996 0.000 1.127 209 S HN 0.389 nan 8.310 nan 0.000 0.474 210 P HA -0.161 nan 4.420 nan 0.000 0.216 210 P C 1.227 178.264 177.300 -0.440 0.000 1.153 210 P CA 1.662 64.444 63.100 -0.529 0.000 0.858 210 P CB -0.229 31.258 31.700 -0.354 0.000 0.789 211 N N -1.129 117.340 118.700 -0.386 0.000 2.409 211 N HA -0.058 4.681 4.740 -0.001 0.000 0.179 211 N C -0.080 175.278 175.510 -0.253 0.000 1.032 211 N CA 0.973 53.879 53.050 -0.239 0.000 0.898 211 N CB -0.224 38.181 38.487 -0.137 0.000 0.971 211 N HN 0.117 nan 8.380 nan 0.000 0.441 212 D N -0.445 119.724 120.400 -0.385 0.000 2.871 212 D HA 0.342 4.982 4.640 -0.001 0.000 0.209 212 D C -1.891 174.121 176.300 -0.479 0.000 1.292 212 D CA -0.466 53.353 54.000 -0.302 0.000 0.869 212 D CB 2.224 42.952 40.800 -0.119 0.000 1.663 212 D HN -0.156 nan 8.370 nan 0.000 0.557 213 V N 4.437 124.110 119.914 -0.402 0.000 2.483 213 V HA 0.732 4.852 4.120 -0.001 0.000 0.297 213 V C -0.239 175.722 176.094 -0.222 0.000 1.027 213 V CA -0.708 61.290 62.300 -0.503 0.000 0.855 213 V CB 1.583 32.886 31.823 -0.865 0.000 0.995 213 V HN 0.659 nan 8.190 nan 0.000 0.424 214 R N 2.822 123.261 120.500 -0.102 0.000 2.680 214 R HA 0.755 5.095 4.340 -0.001 0.000 0.269 214 R C -1.839 174.519 176.300 0.096 0.000 1.026 214 R CA -0.814 55.295 56.100 0.016 0.000 0.889 214 R CB 1.897 32.221 30.300 0.039 0.000 1.241 214 R HN 0.283 nan 8.270 nan 0.000 0.463 215 V N 2.700 122.677 119.914 0.104 0.000 2.572 215 V HA 0.050 4.170 4.120 -0.001 0.000 0.291 215 V C 1.249 177.439 176.094 0.160 0.000 1.039 215 V CA 0.140 62.541 62.300 0.168 0.000 1.055 215 V CB 1.270 33.129 31.823 0.060 0.000 0.969 215 V HN 0.714 nan 8.190 nan 0.000 0.482 216 V N 1.279 121.317 119.914 0.206 0.000 3.556 216 V HA 0.807 4.927 4.120 -0.001 0.000 0.287 216 V C 0.461 176.626 176.094 0.119 0.000 1.422 216 V CA 0.538 62.934 62.300 0.161 0.000 1.038 216 V CB -0.015 31.936 31.823 0.213 0.000 0.850 216 V HN 1.016 nan 8.190 nan 0.000 0.437 217 A N 0.766 123.703 122.820 0.195 0.000 2.599 217 A HA 0.769 5.088 4.320 -0.001 0.000 0.294 217 A C -0.812 177.036 177.584 0.440 0.000 1.055 217 A CA -0.116 52.080 52.037 0.265 0.000 0.683 217 A CB 1.485 20.643 19.000 0.263 0.000 1.278 217 A HN 0.573 nan 8.150 nan 0.000 0.412 218 E N -0.392 119.997 120.200 0.314 0.000 2.421 218 E HA 0.669 5.018 4.350 -0.001 0.000 0.265 218 E C 0.515 177.131 176.600 0.026 0.000 0.990 218 E CA -0.800 55.795 56.400 0.325 0.000 0.874 218 E CB 0.891 30.703 29.700 0.186 0.000 1.646 218 E HN 2.341 nan 8.360 nan 0.000 0.451 219 G N -0.099 108.786 108.800 0.142 0.000 2.147 219 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.244 219 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.244 219 G C -0.511 174.374 174.900 -0.024 0.000 1.005 219 G CA 0.298 45.429 45.100 0.051 0.000 0.713 219 G HN 0.267 nan 8.290 nan 0.000 0.515 220 F N 0.606 120.663 119.950 0.179 0.000 2.412 220 F HA 0.430 4.959 4.527 0.004 0.000 0.348 220 F C 0.806 176.697 175.800 0.151 0.000 1.102 220 F CA -0.736 57.347 58.000 0.138 0.000 1.196 220 F CB 1.080 40.145 39.000 0.109 0.000 1.144 220 F HN -0.019 nan 8.300 nan 0.000 0.541 221 D N 4.419 125.012 120.400 0.321 0.000 2.483 221 D HA 0.078 4.717 4.640 -0.001 0.000 0.220 221 D C -0.245 176.253 176.300 0.330 0.000 1.173 221 D CA -0.027 54.120 54.000 0.243 0.000 0.964 221 D CB -0.721 40.169 40.800 0.150 0.000 1.046 221 D HN 0.507 nan 8.370 nan 0.000 0.517 222 F N 1.252 121.258 119.950 0.093 0.000 2.744 222 F HA -0.269 4.257 4.527 -0.002 0.000 0.377 222 F C -0.109 175.730 175.800 0.064 0.000 1.069 222 F CA 0.068 58.087 58.000 0.031 0.000 1.211 222 F CB -0.877 38.130 39.000 0.013 0.000 1.606 222 F HN 0.391 nan 8.300 nan 0.000 0.781 223 A N 2.025 124.925 122.820 0.133 0.000 2.498 223 A HA 0.451 4.770 4.320 -0.001 0.000 0.239 223 A C 0.574 178.193 177.584 0.058 0.000 1.068 223 A CA 0.832 52.842 52.037 -0.046 0.000 0.766 223 A CB 0.625 19.346 19.000 -0.466 0.000 1.003 223 A HN 0.722 nan 8.150 nan 0.000 0.497 224 N N 0.791 119.540 118.700 0.081 0.000 2.669 224 N HA 0.193 4.932 4.740 -0.001 0.000 0.156 224 N C 0.775 176.319 175.510 0.056 0.000 1.757 224 N CA 0.574 53.715 53.050 0.151 0.000 1.289 224 N CB -0.215 38.435 38.487 0.272 0.000 0.887 224 N HN 0.813 nan 8.380 nan 0.000 0.586 225 G N 1.246 110.088 108.800 0.070 0.000 2.594 225 G HA2 0.442 4.402 3.960 -0.001 0.000 0.243 225 G HA3 0.442 4.402 3.960 -0.001 0.000 0.243 225 G C -0.440 174.503 174.900 0.071 0.000 1.229 225 G CA 0.000 45.134 45.100 0.057 0.000 0.843 225 G HN 0.492 nan 8.290 nan 0.000 0.578 226 I N 0.787 121.410 120.570 0.088 0.000 2.775 226 I HA 0.488 4.658 4.170 -0.001 0.000 0.295 226 I C -1.349 174.865 176.117 0.163 0.000 1.287 226 I CA -0.908 60.465 61.300 0.121 0.000 1.029 226 I CB 2.245 40.294 38.000 0.081 0.000 1.282 226 I HN 0.616 nan 8.210 nan 0.000 0.426 227 N N 5.193 124.024 118.700 0.219 0.000 3.378 227 N HA 0.602 5.341 4.740 -0.001 0.000 0.294 227 N C -2.002 173.640 175.510 0.221 0.000 1.544 227 N CA -0.344 52.855 53.050 0.249 0.000 0.872 227 N CB 2.254 40.913 38.487 0.287 0.000 1.670 227 N HN 0.666 nan 8.380 nan 0.000 0.551 228 I N 0.414 121.124 120.570 0.234 0.000 2.913 228 I HA 0.373 4.542 4.170 -0.001 0.000 0.302 228 I C -0.104 176.140 176.117 0.212 0.000 1.246 228 I CA -0.469 60.884 61.300 0.089 0.000 1.010 228 I CB 1.932 40.019 38.000 0.144 0.000 1.259 228 I HN 0.690 nan 8.210 nan 0.000 0.434 229 S N 4.979 120.765 115.700 0.142 0.000 2.603 229 S HA 0.387 4.857 4.470 -0.001 0.000 0.268 229 S C -2.088 172.643 174.600 0.219 0.000 1.317 229 S CA -0.805 57.576 58.200 0.301 0.000 1.012 229 S CB 0.971 64.375 63.200 0.341 0.000 0.926 229 S HN 0.505 nan 8.310 nan 0.000 0.539 230 P HA -0.085 nan 4.420 nan 0.000 0.219 230 P C 0.666 178.048 177.300 0.136 0.000 1.146 230 P CA 1.270 64.468 63.100 0.162 0.000 0.808 230 P CB -0.151 31.636 31.700 0.146 0.000 0.779 231 D N -1.979 118.502 120.400 0.134 0.000 2.340 231 D HA 0.089 4.728 4.640 -0.001 0.000 0.220 231 D C 1.423 177.760 176.300 0.061 0.000 1.039 231 D CA 0.537 54.593 54.000 0.094 0.000 0.866 231 D CB -0.989 39.864 40.800 0.089 0.000 0.913 231 D HN 0.192 nan 8.370 nan 0.000 0.523 232 G N 0.684 109.531 108.800 0.079 0.000 2.184 232 G HA2 -0.396 3.563 3.960 -0.001 0.000 0.264 232 G HA3 -0.396 3.563 3.960 -0.001 0.000 0.264 232 G C 1.089 175.943 174.900 -0.076 0.000 0.975 232 G CA 0.539 45.670 45.100 0.051 0.000 0.642 232 G HN 0.463 nan 8.290 nan 0.000 0.536 233 K N -1.239 119.059 120.400 -0.170 0.000 2.314 233 K HA 0.238 4.557 4.320 -0.001 0.000 0.198 233 K C -0.051 176.100 176.600 -0.748 0.000 1.045 233 K CA 0.624 56.607 56.287 -0.506 0.000 0.988 233 K CB 0.196 32.285 32.500 -0.686 0.000 0.783 233 K HN 0.477 nan 8.250 nan 0.000 0.484 234 Y N -0.507 119.700 120.300 -0.154 0.000 2.406 234 Y HA 0.327 4.876 4.550 -0.003 0.000 0.340 234 Y C -0.438 175.166 175.900 -0.494 0.000 0.975 234 Y CA -1.166 56.770 58.100 -0.274 0.000 1.056 234 Y CB 1.715 40.034 38.460 -0.235 0.000 1.210 234 Y HN -0.400 nan 8.280 nan 0.000 0.448 235 V N 3.756 123.501 119.914 -0.282 0.000 2.581 235 V HA 0.441 4.560 4.120 -0.001 0.000 0.303 235 V C -1.201 174.766 176.094 -0.211 0.000 1.041 235 V CA -1.110 60.995 62.300 -0.325 0.000 0.907 235 V CB 1.375 33.014 31.823 -0.307 0.000 0.994 235 V HN 0.544 nan 8.190 nan 0.000 0.442 236 Y N 4.171 124.597 120.300 0.209 0.000 2.376 236 Y HA 0.715 5.264 4.550 -0.002 0.000 0.340 236 Y C -0.030 175.998 175.900 0.215 0.000 0.965 236 Y CA -1.248 56.990 58.100 0.231 0.000 1.078 236 Y CB 1.580 40.140 38.460 0.167 0.000 1.193 236 Y HN 0.367 nan 8.280 nan 0.000 0.452 237 I N 2.723 123.561 120.570 0.446 0.000 2.478 237 I HA 0.612 4.781 4.170 -0.001 0.000 0.287 237 I C -0.476 175.832 176.117 0.318 0.000 1.042 237 I CA -1.136 60.341 61.300 0.294 0.000 1.067 237 I CB 1.845 39.987 38.000 0.237 0.000 1.233 237 I HN 0.728 nan 8.210 nan 0.000 0.431 238 A N 5.143 128.086 122.820 0.205 0.000 2.331 238 A HA 0.406 4.726 4.320 -0.001 0.000 0.283 238 A C -0.138 177.597 177.584 0.251 0.000 1.142 238 A CA -0.270 51.900 52.037 0.222 0.000 0.812 238 A CB 0.622 19.696 19.000 0.124 0.000 1.074 238 A HN 0.786 nan 8.150 nan 0.000 0.497 239 E N 2.881 123.298 120.200 0.363 0.000 2.183 239 E HA 0.277 4.626 4.350 -0.001 0.000 0.250 239 E C 0.462 177.241 176.600 0.298 0.000 0.901 239 E CA -0.471 56.166 56.400 0.395 0.000 0.741 239 E CB 0.713 30.771 29.700 0.598 0.000 1.182 239 E HN 0.705 nan 8.360 nan 0.000 0.425 240 L N 4.637 126.011 121.223 0.252 0.000 1.971 240 L HA -0.195 4.145 4.340 -0.001 0.000 0.215 240 L C 1.579 178.531 176.870 0.137 0.000 1.072 240 L CA 1.949 56.872 54.840 0.139 0.000 0.758 240 L CB -0.063 41.983 42.059 -0.021 0.000 0.889 240 L HN 0.652 nan 8.230 nan 0.000 0.433 241 L N -0.902 120.355 121.223 0.057 0.000 2.492 241 L HA 0.083 4.423 4.340 -0.001 0.000 0.223 241 L C 2.255 179.028 176.870 -0.161 0.000 1.132 241 L CA 0.499 55.276 54.840 -0.105 0.000 0.850 241 L CB -0.504 41.378 42.059 -0.296 0.000 0.966 241 L HN 0.350 nan 8.230 nan 0.000 0.454 242 A N -1.969 120.845 122.820 -0.010 0.000 2.178 242 A HA -0.022 4.298 4.320 -0.001 0.000 0.211 242 A C 0.455 178.000 177.584 -0.066 0.000 1.157 242 A CA -0.002 51.982 52.037 -0.088 0.000 0.780 242 A CB -0.243 18.821 19.000 0.107 0.000 0.828 242 A HN 0.561 nan 8.150 nan 0.000 0.476 243 H N -0.971 118.164 119.070 0.109 0.000 2.882 243 H HA -0.108 4.449 4.556 0.000 0.000 0.314 243 H C -0.387 175.104 175.328 0.272 0.000 1.270 243 H CA 1.224 57.363 56.048 0.152 0.000 1.165 243 H CB -2.154 27.678 29.762 0.116 0.000 1.436 243 H HN 0.648 nan 8.280 nan 0.000 0.431 244 K N 0.153 120.784 120.400 0.385 0.000 2.477 244 K HA 0.731 5.050 4.320 -0.001 0.000 0.255 244 K C -0.049 176.781 176.600 0.383 0.000 0.952 244 K CA -0.799 55.682 56.287 0.323 0.000 0.826 244 K CB 2.627 35.206 32.500 0.132 0.000 1.331 244 K HN 0.022 nan 8.250 nan 0.000 0.437 245 I N 2.542 123.328 120.570 0.360 0.000 2.418 245 I HA 0.251 4.420 4.170 -0.001 0.000 0.287 245 I C -0.411 175.809 176.117 0.173 0.000 1.008 245 I CA -0.732 60.771 61.300 0.337 0.000 1.104 245 I CB 1.277 39.478 38.000 0.335 0.000 1.264 245 I HN 0.440 nan 8.210 nan 0.000 0.438 246 H N 5.527 124.755 119.070 0.263 0.000 2.489 246 H HA 0.441 4.995 4.556 -0.003 0.000 0.322 246 H C -0.721 174.676 175.328 0.115 0.000 1.091 246 H CA -0.618 55.509 56.048 0.132 0.000 1.291 246 H CB 2.341 32.249 29.762 0.242 0.000 1.436 246 H HN 0.200 nan 8.280 nan 0.000 0.480 247 V N 4.823 124.752 119.914 0.025 0.000 2.459 247 V HA 0.245 4.364 4.120 -0.001 0.000 0.295 247 V C -0.778 175.246 176.094 -0.115 0.000 1.029 247 V CA -0.689 61.695 62.300 0.140 0.000 0.874 247 V CB 0.888 32.821 31.823 0.184 0.000 0.985 247 V HN 0.615 nan 8.190 nan 0.000 0.438 248 Y N 1.208 121.601 120.300 0.154 0.000 2.499 248 Y HA 0.459 5.008 4.550 -0.001 0.000 0.347 248 Y C 0.305 176.252 175.900 0.078 0.000 0.987 248 Y CA -0.849 57.317 58.100 0.110 0.000 1.044 248 Y CB 1.816 40.306 38.460 0.051 0.000 1.245 248 Y HN 0.564 nan 8.280 nan 0.000 0.461 249 E N 2.345 122.658 120.200 0.189 0.000 2.290 249 E HA 0.092 4.441 4.350 -0.001 0.000 0.277 249 E C -0.737 175.750 176.600 -0.189 0.000 1.035 249 E CA -0.458 55.886 56.400 -0.094 0.000 0.873 249 E CB 0.662 30.267 29.700 -0.159 0.000 1.029 249 E HN 0.368 nan 8.360 nan 0.000 0.419 250 K N 3.995 124.202 120.400 -0.322 0.000 2.267 250 K HA 0.135 4.455 4.320 -0.001 0.000 0.282 250 K C -0.982 175.367 176.600 -0.418 0.000 1.078 250 K CA -0.477 55.658 56.287 -0.254 0.000 0.903 250 K CB 0.378 32.762 32.500 -0.192 0.000 1.111 250 K HN 0.463 nan 8.250 nan 0.000 0.475 251 H N 2.217 121.177 119.070 -0.184 0.000 2.679 251 H HA 0.107 4.662 4.556 -0.002 0.000 0.369 251 H C 1.272 176.339 175.328 -0.434 0.000 1.178 251 H CA 0.563 56.465 56.048 -0.244 0.000 1.419 251 H CB 1.392 31.054 29.762 -0.166 0.000 1.458 251 H HN 0.838 nan 8.280 nan 0.000 0.605 252 A N 2.251 124.880 122.820 -0.318 0.000 1.948 252 A HA -0.289 4.031 4.320 -0.001 0.000 0.220 252 A C 1.871 179.006 177.584 -0.749 0.000 1.177 252 A CA 2.002 53.740 52.037 -0.497 0.000 0.636 252 A CB -0.720 18.118 19.000 -0.271 0.000 0.815 252 A HN 0.893 nan 8.150 nan 0.000 0.449 253 N N -2.349 116.076 118.700 -0.459 0.000 2.501 253 N HA -0.009 4.731 4.740 -0.001 0.000 0.195 253 N C 0.032 175.370 175.510 -0.287 0.000 1.213 253 N CA 0.796 53.636 53.050 -0.350 0.000 0.864 253 N CB -0.956 37.465 38.487 -0.110 0.000 0.999 253 N HN 0.713 nan 8.380 nan 0.000 0.454 254 W N -2.331 118.864 121.300 -0.176 0.000 2.062 254 W HA -0.260 4.399 4.660 -0.001 0.000 0.257 254 W C -0.281 176.161 176.519 -0.128 0.000 1.024 254 W CA 0.465 57.629 57.345 -0.301 0.000 0.471 254 W CB -2.827 25.980 29.460 -1.089 0.000 2.039 254 W HN -0.106 nan 8.180 nan 0.000 1.321 255 T N 2.891 117.491 114.554 0.077 0.000 2.937 255 T HA 0.386 4.735 4.350 -0.001 0.000 0.316 255 T C 0.535 175.343 174.700 0.180 0.000 1.079 255 T CA 0.095 62.261 62.100 0.109 0.000 1.131 255 T CB 0.689 69.573 68.868 0.026 0.000 1.000 255 T HN 0.023 nan 8.240 nan 0.000 0.549 256 L N 3.245 124.550 121.223 0.137 0.000 2.333 256 L HA 0.472 4.812 4.340 -0.001 0.000 0.280 256 L C 0.488 177.519 176.870 0.269 0.000 1.004 256 L CA -0.905 54.008 54.840 0.121 0.000 0.820 256 L CB 1.725 43.677 42.059 -0.179 0.000 1.247 256 L HN 0.746 nan 8.230 nan 0.000 0.416 257 T N 0.350 115.124 114.554 0.367 0.000 2.797 257 T HA 0.520 4.869 4.350 -0.001 0.000 0.279 257 T C -2.650 172.262 174.700 0.353 0.000 0.991 257 T CA -2.337 59.970 62.100 0.345 0.000 0.979 257 T CB 1.615 70.662 68.868 0.299 0.000 0.943 257 T HN 0.230 nan 8.240 nan 0.000 0.444 258 P HA 0.117 nan 4.420 nan 0.000 0.265 258 P C 0.052 177.352 177.300 0.001 0.000 1.193 258 P CA -0.418 62.676 63.100 -0.010 0.000 0.765 258 P CB 1.121 32.834 31.700 0.023 0.000 0.823 259 L N 3.500 124.683 121.223 -0.068 0.000 2.600 259 L HA 0.293 4.632 4.340 -0.001 0.000 0.213 259 L C 0.842 177.692 176.870 -0.032 0.000 1.045 259 L CA 1.029 55.871 54.840 0.004 0.000 0.863 259 L CB 0.290 42.398 42.059 0.082 0.000 1.189 259 L HN 0.381 nan 8.230 nan 0.000 0.484 260 R N -1.646 118.810 120.500 -0.074 0.000 2.747 260 R HA 0.671 5.010 4.340 -0.001 0.000 0.272 260 R C -1.641 174.582 176.300 -0.129 0.000 1.032 260 R CA -0.914 55.136 56.100 -0.083 0.000 0.896 260 R CB 1.813 32.076 30.300 -0.063 0.000 1.253 260 R HN -0.249 nan 8.270 nan 0.000 0.461 261 V N 2.038 121.860 119.914 -0.152 0.000 2.525 261 V HA 0.331 4.451 4.120 -0.001 0.000 0.299 261 V C -0.980 174.991 176.094 -0.205 0.000 1.034 261 V CA -0.813 61.341 62.300 -0.243 0.000 0.863 261 V CB 1.743 33.375 31.823 -0.319 0.000 0.999 261 V HN 0.427 nan 8.190 nan 0.000 0.423 262 L N 3.818 124.930 121.223 -0.185 0.000 2.312 262 L HA 0.591 4.930 4.340 -0.001 0.000 0.281 262 L C 0.508 177.123 176.870 -0.424 0.000 1.070 262 L CA 0.704 55.361 54.840 -0.305 0.000 0.805 262 L CB 1.822 43.734 42.059 -0.245 0.000 1.174 262 L HN 0.645 nan 8.230 nan 0.000 0.434 263 S N 2.377 117.731 115.700 -0.577 0.000 2.549 263 S HA 0.802 5.271 4.470 -0.001 0.000 0.297 263 S C -0.858 173.262 174.600 -0.801 0.000 1.115 263 S CA -0.374 57.554 58.200 -0.453 0.000 1.059 263 S CB 0.972 64.043 63.200 -0.214 0.000 1.046 263 S HN 0.247 nan 8.310 nan 0.000 0.506 264 F N 0.650 120.620 119.950 0.033 0.000 2.640 264 F HA 0.347 4.875 4.527 0.001 0.000 0.324 264 F C 0.399 176.216 175.800 0.028 0.000 1.077 264 F CA -1.188 56.818 58.000 0.010 0.000 0.965 264 F CB 1.055 40.048 39.000 -0.011 0.000 1.351 264 F HN 0.519 nan 8.300 nan 0.000 0.487 265 D N -0.962 119.537 120.400 0.166 0.000 2.460 265 D HA 0.168 4.808 4.640 -0.001 0.000 0.229 265 D C 0.010 176.263 176.300 -0.078 0.000 1.170 265 D CA 0.072 54.112 54.000 0.066 0.000 0.827 265 D CB 0.283 41.111 40.800 0.046 0.000 0.973 265 D HN 0.387 nan 8.370 nan 0.000 0.496 266 T N -0.556 113.917 114.554 -0.135 0.000 2.868 266 T HA 0.462 4.811 4.350 -0.001 0.000 0.306 266 T C -1.583 172.929 174.700 -0.313 0.000 1.224 266 T CA -0.847 61.111 62.100 -0.237 0.000 1.012 266 T CB 0.888 69.691 68.868 -0.109 0.000 1.221 266 T HN -0.083 nan 8.240 nan 0.000 0.499 267 L N 4.019 125.084 121.223 -0.263 0.000 2.325 267 L HA 0.383 4.722 4.340 -0.001 0.000 0.284 267 L C 0.268 177.083 176.870 -0.090 0.000 1.089 267 L CA -0.164 54.614 54.840 -0.103 0.000 0.836 267 L CB 0.569 42.626 42.059 -0.004 0.000 1.184 267 L HN 0.501 nan 8.230 nan 0.000 0.444 268 V N 0.129 120.005 119.914 -0.063 0.000 2.498 268 V HA 0.436 4.556 4.120 -0.001 0.000 0.279 268 V C 0.182 176.234 176.094 -0.070 0.000 1.048 268 V CA -0.447 61.770 62.300 -0.138 0.000 0.967 268 V CB 1.488 33.200 31.823 -0.184 0.000 0.988 268 V HN 0.720 nan 8.190 nan 0.000 0.473 269 D N 3.021 123.347 120.400 -0.123 0.000 2.910 269 D HA 0.169 4.808 4.640 -0.001 0.000 0.241 269 D C -0.042 176.249 176.300 -0.015 0.000 1.346 269 D CA -0.082 53.881 54.000 -0.062 0.000 1.227 269 D CB 0.735 41.440 40.800 -0.159 0.000 0.926 269 D HN 0.642 nan 8.370 nan 0.000 0.212 270 N N 0.414 119.100 118.700 -0.022 0.000 2.498 270 N HA 0.335 5.074 4.740 -0.001 0.000 0.287 270 N C -0.493 175.028 175.510 0.019 0.000 1.097 270 N CA -0.141 52.918 53.050 0.014 0.000 0.973 270 N CB 1.649 40.150 38.487 0.023 0.000 1.153 270 N HN 0.248 nan 8.380 nan 0.000 0.472 271 I N 0.889 121.492 120.570 0.054 0.000 2.336 271 I HA 0.224 4.393 4.170 -0.001 0.000 0.292 271 I C 0.213 176.399 176.117 0.115 0.000 0.991 271 I CA -0.346 61.000 61.300 0.077 0.000 1.227 271 I CB 1.127 39.191 38.000 0.106 0.000 1.366 271 I HN 0.220 nan 8.210 nan 0.000 0.466 272 S N 4.622 120.408 115.700 0.143 0.000 2.638 272 S HA 0.646 5.116 4.470 -0.001 0.000 0.298 272 S C -0.422 174.309 174.600 0.218 0.000 1.111 272 S CA -0.656 57.647 58.200 0.170 0.000 1.027 272 S CB 2.325 65.615 63.200 0.151 0.000 1.064 272 S HN 0.304 nan 8.310 nan 0.000 0.525 273 V N 2.133 122.177 119.914 0.217 0.000 2.487 273 V HA 0.289 4.408 4.120 -0.001 0.000 0.298 273 V C -0.567 175.663 176.094 0.226 0.000 1.028 273 V CA -0.870 61.572 62.300 0.237 0.000 0.860 273 V CB 1.829 33.807 31.823 0.257 0.000 0.991 273 V HN 0.880 nan 8.190 nan 0.000 0.427 274 D N 7.602 128.168 120.400 0.276 0.000 2.339 274 D HA 0.216 4.856 4.640 -0.001 0.000 0.256 274 D C -1.086 175.316 176.300 0.170 0.000 1.214 274 D CA -1.739 52.388 54.000 0.210 0.000 0.877 274 D CB 1.734 42.709 40.800 0.291 0.000 1.111 274 D HN 0.251 nan 8.370 nan 0.000 0.478 275 P HA -0.142 nan 4.420 nan 0.000 0.220 275 P C 1.321 178.688 177.300 0.112 0.000 1.148 275 P CA 0.477 63.655 63.100 0.129 0.000 0.803 275 P CB 0.356 32.124 31.700 0.113 0.000 0.782 276 V N 0.549 120.523 119.914 0.100 0.000 2.407 276 V HA -0.117 4.003 4.120 -0.001 0.000 0.245 276 V C 2.579 178.725 176.094 0.087 0.000 1.041 276 V CA 2.560 64.908 62.300 0.080 0.000 1.040 276 V CB -1.727 30.131 31.823 0.058 0.000 0.671 276 V HN 0.310 nan 8.190 nan 0.000 0.455 277 T N -3.769 110.849 114.554 0.106 0.000 2.990 277 T HA 0.360 4.710 4.350 -0.001 0.000 0.250 277 T C 1.638 176.398 174.700 0.100 0.000 1.041 277 T CA 0.906 63.063 62.100 0.095 0.000 1.010 277 T CB 0.869 69.799 68.868 0.104 0.000 1.003 277 T HN 0.858 nan 8.240 nan 0.000 0.499 278 G N 1.872 110.750 108.800 0.130 0.000 2.179 278 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.260 278 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.260 278 G C -0.306 174.653 174.900 0.098 0.000 0.977 278 G CA 0.067 45.251 45.100 0.141 0.000 0.641 278 G HN 0.594 nan 8.290 nan 0.000 0.533 279 D N 0.430 120.884 120.400 0.090 0.000 2.472 279 D HA 0.355 4.994 4.640 -0.001 0.000 0.237 279 D C 0.837 177.141 176.300 0.008 0.000 1.141 279 D CA 0.152 54.151 54.000 -0.002 0.000 0.875 279 D CB 0.672 41.478 40.800 0.011 0.000 1.192 279 D HN 0.174 nan 8.370 nan 0.000 0.450 280 L N 2.117 123.236 121.223 -0.174 0.000 2.350 280 L HA 0.339 4.679 4.340 -0.001 0.000 0.275 280 L C -0.382 176.342 176.870 -0.244 0.000 1.099 280 L CA -0.182 54.572 54.840 -0.143 0.000 0.808 280 L CB 0.580 42.477 42.059 -0.269 0.000 1.149 280 L HN 0.335 nan 8.230 nan 0.000 0.442 281 W N 2.887 124.156 121.300 -0.052 0.000 2.600 281 W HA 0.701 5.361 4.660 0.000 0.000 0.325 281 W C -1.067 175.415 176.519 -0.061 0.000 1.034 281 W CA -0.580 56.739 57.345 -0.044 0.000 1.226 281 W CB 1.831 31.284 29.460 -0.012 0.000 1.379 281 W HN 0.053 nan 8.180 nan 0.000 0.466 282 V N 3.053 123.002 119.914 0.059 0.000 2.531 282 V HA 0.736 4.855 4.120 -0.001 0.000 0.301 282 V C 0.297 176.364 176.094 -0.044 0.000 1.034 282 V CA -0.991 61.281 62.300 -0.047 0.000 0.865 282 V CB 1.504 33.204 31.823 -0.205 0.000 0.995 282 V HN 0.649 nan 8.190 nan 0.000 0.424 283 G N 2.588 111.354 108.800 -0.058 0.000 2.338 283 G HA2 0.520 4.479 3.960 -0.001 0.000 0.298 283 G HA3 0.520 4.479 3.960 -0.001 0.000 0.298 283 G C -0.508 174.253 174.900 -0.231 0.000 1.140 283 G CA -0.132 44.908 45.100 -0.101 0.000 0.860 283 G HN 0.794 nan 8.290 nan 0.000 0.470 284 C N 1.620 120.759 119.300 -0.268 0.000 2.889 284 C HA 0.590 5.049 4.460 -0.001 0.000 0.307 284 C C -0.722 174.029 174.990 -0.398 0.000 1.251 284 C CA -1.063 57.749 59.018 -0.343 0.000 1.593 284 C CB 1.827 29.443 27.740 -0.208 0.000 2.104 284 C HN 0.764 nan 8.230 nan 0.000 0.476 285 H N 1.125 120.148 119.070 -0.078 0.000 2.638 285 H HA 0.226 4.781 4.556 -0.001 0.000 0.303 285 H C -2.076 173.209 175.328 -0.072 0.000 1.034 285 H CA -1.708 54.301 56.048 -0.065 0.000 1.225 285 H CB 1.081 30.795 29.762 -0.080 0.000 1.394 285 H HN 0.387 nan 8.280 nan 0.000 0.477 286 P HA -0.156 nan 4.420 nan 0.000 0.216 286 P C 0.492 177.798 177.300 0.010 0.000 1.150 286 P CA 1.303 64.403 63.100 0.000 0.000 0.837 286 P CB 0.557 32.262 31.700 0.009 0.000 0.786 287 N N -1.233 117.502 118.700 0.058 0.000 2.448 287 N HA 0.177 4.916 4.740 -0.001 0.000 0.279 287 N C 0.936 176.522 175.510 0.126 0.000 1.025 287 N CA -0.248 52.847 53.050 0.075 0.000 0.898 287 N CB 1.522 40.052 38.487 0.072 0.000 1.303 287 N HN -0.136 nan 8.380 nan 0.000 0.495 288 G N 2.747 111.656 108.800 0.181 0.000 2.464 288 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.217 288 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.217 288 G C 1.409 176.635 174.900 0.544 0.000 1.138 288 G CA 0.466 45.786 45.100 0.365 0.000 0.793 288 G HN 0.500 nan 8.290 nan 0.000 0.539 289 M N 0.273 120.106 119.600 0.387 0.000 2.159 289 M HA 0.065 4.545 4.480 -0.001 0.000 0.263 289 M C 2.473 178.992 176.300 0.366 0.000 1.063 289 M CA 1.052 56.606 55.300 0.423 0.000 1.110 289 M CB -0.786 31.937 32.600 0.206 0.000 1.374 289 M HN 0.184 nan 8.290 nan 0.000 0.411 290 R N -0.775 119.850 120.500 0.209 0.000 2.161 290 R HA 0.022 4.362 4.340 -0.001 0.000 0.213 290 R C 2.054 178.413 176.300 0.097 0.000 1.055 290 R CA 0.612 56.791 56.100 0.131 0.000 0.996 290 R CB -0.092 30.257 30.300 0.082 0.000 0.901 290 R HN 0.172 nan 8.270 nan 0.000 0.456 291 I N -0.548 120.034 120.570 0.019 0.000 2.480 291 I HA -0.087 4.083 4.170 -0.001 0.000 0.251 291 I C 1.149 177.094 176.117 -0.288 0.000 1.124 291 I CA 1.283 62.459 61.300 -0.207 0.000 1.444 291 I CB 0.157 37.792 38.000 -0.608 0.000 1.098 291 I HN -0.033 nan 8.210 nan 0.000 0.428 292 F N -0.536 119.342 119.950 -0.119 0.000 2.270 292 F HA 0.107 4.634 4.527 -0.001 0.000 0.295 292 F C 0.744 176.121 175.800 -0.704 0.000 1.087 292 F CA 0.742 58.489 58.000 -0.421 0.000 1.365 292 F CB -0.141 38.540 39.000 -0.530 0.000 1.056 292 F HN -0.177 nan 8.300 nan 0.000 0.506 293 F N -0.329 119.765 119.950 0.240 0.000 2.334 293 F HA 0.211 4.737 4.527 -0.002 0.000 0.343 293 F C -0.183 175.700 175.800 0.138 0.000 1.136 293 F CA -1.359 56.736 58.000 0.158 0.000 1.237 293 F CB -0.766 38.297 39.000 0.105 0.000 1.525 293 F HN -0.164 nan 8.300 nan 0.000 0.528 294 Y N 3.767 124.120 120.300 0.088 0.000 2.610 294 Y HA 0.269 4.818 4.550 -0.001 0.000 0.332 294 Y C -0.007 175.948 175.900 0.092 0.000 1.201 294 Y CA -0.178 57.972 58.100 0.083 0.000 1.465 294 Y CB 0.446 38.948 38.460 0.070 0.000 1.283 294 Y HN 0.592 nan 8.280 nan 0.000 0.563 295 D N 4.296 124.269 120.400 -0.712 0.000 2.977 295 D HA 0.231 4.870 4.640 -0.001 0.000 0.220 295 D C 0.070 175.870 176.300 -0.832 0.000 1.267 295 D CA -0.108 53.433 54.000 -0.765 0.000 0.884 295 D CB 1.214 41.870 40.800 -0.241 0.000 1.667 295 D HN 0.755 nan 8.370 nan 0.000 0.536 296 A N 2.291 124.676 122.820 -0.725 0.000 2.009 296 A HA -0.267 4.053 4.320 -0.001 0.000 0.222 296 A C 1.672 179.160 177.584 -0.160 0.000 1.175 296 A CA 1.551 53.420 52.037 -0.279 0.000 0.651 296 A CB -0.525 18.462 19.000 -0.021 0.000 0.815 296 A HN 0.611 nan 8.150 nan 0.000 0.459 297 E N -0.637 119.479 120.200 -0.139 0.000 2.418 297 E HA -0.093 4.256 4.350 -0.001 0.000 0.197 297 E C -0.063 176.495 176.600 -0.070 0.000 1.026 297 E CA 0.545 56.898 56.400 -0.078 0.000 0.862 297 E CB -0.099 29.570 29.700 -0.053 0.000 0.799 297 E HN 0.594 nan 8.360 nan 0.000 0.518 298 N N 0.305 118.946 118.700 -0.099 0.000 2.673 298 N HA 0.129 4.868 4.740 -0.001 0.000 0.265 298 N C -2.853 172.620 175.510 -0.062 0.000 1.709 298 N CA -1.362 51.652 53.050 -0.060 0.000 0.792 298 N CB 0.879 39.342 38.487 -0.039 0.000 1.286 298 N HN -0.153 nan 8.380 nan 0.000 0.506 299 P HA 0.324 nan 4.420 nan 0.000 0.274 299 P C -2.752 174.570 177.300 0.036 0.000 1.237 299 P CA -1.018 62.073 63.100 -0.014 0.000 0.793 299 P CB 0.145 31.851 31.700 0.009 0.000 0.977 300 P HA 0.103 nan 4.420 nan 0.000 0.271 300 P C 0.506 177.858 177.300 0.088 0.000 1.218 300 P CA 0.285 63.433 63.100 0.079 0.000 0.780 300 P CB 0.496 32.242 31.700 0.076 0.000 0.901 301 G N 1.218 110.065 108.800 0.079 0.000 2.531 301 G HA2 0.476 4.435 3.960 -0.001 0.000 0.253 301 G HA3 0.476 4.435 3.960 -0.001 0.000 0.253 301 G C -0.733 174.228 174.900 0.103 0.000 1.439 301 G CA -0.439 44.705 45.100 0.073 0.000 1.056 301 G HN 0.539 nan 8.290 nan 0.000 0.555 302 S N -1.308 114.439 115.700 0.078 0.000 2.564 302 S HA 0.610 5.080 4.470 -0.001 0.000 0.274 302 S C -1.185 173.442 174.600 0.045 0.000 1.124 302 S CA -0.587 57.672 58.200 0.099 0.000 0.869 302 S CB 2.353 65.670 63.200 0.195 0.000 1.105 302 S HN 0.724 nan 8.310 nan 0.000 0.472 303 E N 1.116 121.342 120.200 0.044 0.000 2.354 303 E HA 0.561 4.910 4.350 -0.001 0.000 0.283 303 E C -2.127 174.494 176.600 0.036 0.000 0.938 303 E CA -0.555 55.855 56.400 0.017 0.000 0.777 303 E CB 1.514 31.192 29.700 -0.035 0.000 1.222 303 E HN 0.373 nan 8.360 nan 0.000 0.423 304 V N 5.053 125.020 119.914 0.089 0.000 2.531 304 V HA 0.469 4.588 4.120 -0.001 0.000 0.301 304 V C -0.338 175.780 176.094 0.040 0.000 1.034 304 V CA -0.670 61.694 62.300 0.106 0.000 0.865 304 V CB 1.504 33.470 31.823 0.238 0.000 0.995 304 V HN 0.624 nan 8.190 nan 0.000 0.424 305 L N 4.646 125.839 121.223 -0.050 0.000 2.334 305 L HA 0.693 5.032 4.340 -0.001 0.000 0.276 305 L C -0.032 176.652 176.870 -0.310 0.000 1.014 305 L CA -0.646 54.101 54.840 -0.155 0.000 0.815 305 L CB 2.070 43.992 42.059 -0.228 0.000 1.268 305 L HN 0.597 nan 8.230 nan 0.000 0.428 306 R N 3.007 123.230 120.500 -0.463 0.000 2.514 306 R HA 0.708 5.048 4.340 -0.001 0.000 0.301 306 R C -1.442 174.569 176.300 -0.482 0.000 0.962 306 R CA -0.561 55.024 56.100 -0.859 0.000 0.882 306 R CB 1.400 30.986 30.300 -1.190 0.000 1.143 306 R HN 0.591 nan 8.270 nan 0.000 0.452 307 I N 3.909 124.211 120.570 -0.447 0.000 2.439 307 I HA 0.265 4.434 4.170 -0.001 0.000 0.285 307 I C -0.509 175.468 176.117 -0.234 0.000 1.021 307 I CA -0.599 60.552 61.300 -0.248 0.000 1.091 307 I CB 2.091 39.998 38.000 -0.155 0.000 1.242 307 I HN 0.489 nan 8.210 nan 0.000 0.439 308 Q N 4.734 124.433 119.800 -0.169 0.000 2.309 308 Q HA 0.333 4.673 4.340 -0.001 0.000 0.264 308 Q C -0.939 175.006 176.000 -0.092 0.000 1.008 308 Q CA -0.842 54.889 55.803 -0.121 0.000 0.853 308 Q CB 1.710 30.391 28.738 -0.096 0.000 1.314 308 Q HN 0.494 nan 8.270 nan 0.000 0.448 309 D N 1.643 121.999 120.400 -0.075 0.000 2.705 309 D HA -0.225 4.414 4.640 -0.001 0.000 0.240 309 D C 0.235 176.486 176.300 -0.081 0.000 1.137 309 D CA 0.496 54.456 54.000 -0.066 0.000 0.677 309 D CB -0.806 39.962 40.800 -0.053 0.000 1.049 309 D HN 0.697 nan 8.370 nan 0.000 0.427 310 I N -0.288 120.222 120.570 -0.099 0.000 2.700 310 I HA -0.201 3.969 4.170 -0.001 0.000 0.261 310 I C 1.944 178.007 176.117 -0.090 0.000 1.219 310 I CA 0.849 62.089 61.300 -0.099 0.000 1.463 310 I CB 0.159 38.073 38.000 -0.143 0.000 1.092 310 I HN 0.234 nan 8.210 nan 0.000 0.452 311 L N -0.255 120.900 121.223 -0.114 0.000 2.529 311 L HA 0.080 4.420 4.340 -0.001 0.000 0.223 311 L C 1.479 178.299 176.870 -0.082 0.000 1.113 311 L CA -0.086 54.679 54.840 -0.125 0.000 0.861 311 L CB -0.457 41.483 42.059 -0.198 0.000 1.012 311 L HN 0.266 nan 8.230 nan 0.000 0.461 312 S N -0.621 115.037 115.700 -0.070 0.000 2.617 312 S HA 0.055 4.525 4.470 -0.001 0.000 0.259 312 S C 1.154 175.723 174.600 -0.052 0.000 1.301 312 S CA -0.659 57.509 58.200 -0.053 0.000 0.984 312 S CB 0.795 63.967 63.200 -0.047 0.000 0.954 312 S HN 0.235 nan 8.310 nan 0.000 0.572 313 E N 1.421 121.595 120.200 -0.043 0.000 2.023 313 E HA -0.164 4.186 4.350 -0.001 0.000 0.196 313 E C 0.177 176.746 176.600 -0.052 0.000 1.003 313 E CA 1.081 57.455 56.400 -0.044 0.000 0.809 313 E CB -0.441 29.238 29.700 -0.035 0.000 0.755 313 E HN 0.880 nan 8.360 nan 0.000 0.449 314 E N 2.282 122.452 120.200 -0.050 0.000 2.101 314 E HA 0.375 4.725 4.350 -0.001 0.000 0.260 314 E C -2.604 173.961 176.600 -0.059 0.000 0.897 314 E CA -2.528 53.837 56.400 -0.057 0.000 0.744 314 E CB 1.030 30.698 29.700 -0.053 0.000 1.140 314 E HN -0.075 nan 8.360 nan 0.000 0.419 315 P HA -0.040 nan 4.420 nan 0.000 0.265 315 P C -0.459 176.803 177.300 -0.063 0.000 1.193 315 P CA 0.122 63.181 63.100 -0.068 0.000 0.765 315 P CB 0.500 32.157 31.700 -0.073 0.000 0.823 316 K N 2.949 123.311 120.400 -0.063 0.000 2.262 316 K HA 0.366 4.686 4.320 -0.001 0.000 0.282 316 K C -1.200 175.359 176.600 -0.069 0.000 1.066 316 K CA -0.510 55.740 56.287 -0.061 0.000 0.901 316 K CB 0.298 32.762 32.500 -0.060 0.000 1.089 316 K HN 0.142 nan 8.250 nan 0.000 0.476 317 V N 3.875 123.760 119.914 -0.047 0.000 2.448 317 V HA 0.403 4.522 4.120 -0.001 0.000 0.295 317 V C -0.553 175.514 176.094 -0.045 0.000 1.025 317 V CA -0.727 61.557 62.300 -0.026 0.000 0.859 317 V CB 1.836 33.702 31.823 0.073 0.000 0.988 317 V HN 0.861 nan 8.190 nan 0.000 0.431 318 T N 3.361 117.861 114.554 -0.089 0.000 2.881 318 T HA 0.425 4.774 4.350 -0.001 0.000 0.290 318 T C -0.436 174.218 174.700 -0.077 0.000 1.000 318 T CA -0.484 61.569 62.100 -0.080 0.000 0.978 318 T CB 1.838 70.645 68.868 -0.101 0.000 0.997 318 T HN 0.310 nan 8.240 nan 0.000 0.443 319 V N 4.167 124.060 119.914 -0.035 0.000 2.415 319 V HA 0.088 4.207 4.120 -0.001 0.000 0.267 319 V C 1.186 177.289 176.094 0.015 0.000 1.042 319 V CA 0.060 62.348 62.300 -0.019 0.000 1.000 319 V CB 0.804 32.617 31.823 -0.017 0.000 1.015 319 V HN 0.872 nan 8.190 nan 0.000 0.478 320 V N 4.946 124.898 119.914 0.064 0.000 3.174 320 V HA 0.137 4.257 4.120 -0.001 0.000 0.254 320 V C 0.091 176.320 176.094 0.226 0.000 1.120 320 V CA 0.709 63.099 62.300 0.150 0.000 1.114 320 V CB -0.355 31.629 31.823 0.268 0.000 0.756 320 V HN 0.799 nan 8.190 nan 0.000 0.467 321 Y N -0.375 119.958 120.300 0.054 0.000 2.436 321 Y HA 0.698 5.248 4.550 -0.001 0.000 0.327 321 Y C -0.821 175.094 175.900 0.026 0.000 1.138 321 Y CA -0.628 57.498 58.100 0.043 0.000 1.042 321 Y CB 1.473 39.966 38.460 0.056 0.000 1.302 321 Y HN -0.056 nan 8.280 nan 0.000 0.439 322 A N 4.793 127.232 122.820 -0.637 0.000 2.566 322 A HA 0.769 5.088 4.320 -0.001 0.000 0.297 322 A C -1.609 175.650 177.584 -0.542 0.000 1.059 322 A CA -0.370 51.410 52.037 -0.429 0.000 0.691 322 A CB 1.680 20.564 19.000 -0.194 0.000 1.282 322 A HN 0.830 nan 8.150 nan 0.000 0.401 323 E N 0.270 120.273 120.200 -0.329 0.000 2.416 323 E HA 0.409 4.758 4.350 -0.001 0.000 0.280 323 E C -0.389 176.168 176.600 -0.073 0.000 1.055 323 E CA -0.672 55.601 56.400 -0.212 0.000 0.825 323 E CB 0.713 30.289 29.700 -0.206 0.000 1.312 323 E HN 0.409 nan 8.360 nan 0.000 0.452 324 N N 0.897 119.575 118.700 -0.037 0.000 2.515 324 N HA 0.088 4.827 4.740 -0.001 0.000 0.191 324 N C 1.097 176.619 175.510 0.021 0.000 1.182 324 N CA 0.724 53.771 53.050 -0.005 0.000 0.879 324 N CB 0.423 38.908 38.487 -0.004 0.000 0.984 324 N HN 1.032 nan 8.380 nan 0.000 0.453 325 G N -0.890 107.932 108.800 0.037 0.000 2.157 325 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.248 325 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.248 325 G C 0.866 175.793 174.900 0.046 0.000 0.979 325 G CA 0.738 45.873 45.100 0.058 0.000 0.650 325 G HN 0.674 nan 8.290 nan 0.000 0.529 326 T N -2.513 112.063 114.554 0.036 0.000 3.085 326 T HA 0.350 4.699 4.350 -0.001 0.000 0.263 326 T C 2.039 176.765 174.700 0.043 0.000 1.127 326 T CA 2.015 64.133 62.100 0.030 0.000 1.103 326 T CB 0.267 69.147 68.868 0.020 0.000 0.921 326 T HN 0.502 nan 8.240 nan 0.000 0.510 327 V N -0.177 119.778 119.914 0.069 0.000 2.721 327 V HA 0.497 4.616 4.120 -0.001 0.000 0.236 327 V C 0.358 176.509 176.094 0.096 0.000 1.116 327 V CA 0.008 62.358 62.300 0.083 0.000 1.148 327 V CB 0.405 32.296 31.823 0.114 0.000 0.886 327 V HN 0.422 nan 8.190 nan 0.000 0.490 328 L N 1.219 122.522 121.223 0.132 0.000 2.343 328 L HA 0.501 4.840 4.340 -0.001 0.000 0.278 328 L C -0.543 176.411 176.870 0.139 0.000 0.996 328 L CA 0.102 55.027 54.840 0.141 0.000 0.831 328 L CB 1.551 43.713 42.059 0.172 0.000 1.232 328 L HN 0.266 nan 8.230 nan 0.000 0.413 329 Q N 3.905 123.786 119.800 0.135 0.000 2.290 329 Q HA 0.595 4.934 4.340 -0.001 0.000 0.259 329 Q C 0.550 176.660 176.000 0.183 0.000 0.941 329 Q CA -0.064 55.828 55.803 0.149 0.000 0.912 329 Q CB 1.620 30.445 28.738 0.145 0.000 1.244 329 Q HN 0.972 nan 8.270 nan 0.000 0.441 330 G N 2.070 110.976 108.800 0.176 0.000 2.248 330 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.263 330 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.263 330 G C 0.015 175.045 174.900 0.218 0.000 1.082 330 G CA 0.170 45.390 45.100 0.201 0.000 0.863 330 G HN 0.692 nan 8.290 nan 0.000 0.495 331 S N -0.705 115.084 115.700 0.148 0.000 2.558 331 S HA 0.440 4.909 4.470 -0.001 0.000 0.293 331 S C 1.395 175.946 174.600 -0.081 0.000 1.292 331 S CA 1.028 59.258 58.200 0.051 0.000 1.063 331 S CB 1.435 64.663 63.200 0.047 0.000 0.831 331 S HN 1.511 nan 8.310 nan 0.000 0.499 332 T N -0.818 113.701 114.554 -0.058 0.000 2.958 332 T HA 0.387 4.736 4.350 -0.001 0.000 0.256 332 T C 0.277 174.935 174.700 -0.069 0.000 0.983 332 T CA 0.266 62.298 62.100 -0.114 0.000 0.924 332 T CB 0.160 69.020 68.868 -0.014 0.000 1.136 332 T HN 0.862 nan 8.240 nan 0.000 0.506 333 V N 0.249 120.150 119.914 -0.022 0.000 3.120 333 V HA 0.835 4.955 4.120 -0.001 0.000 0.303 333 V C -2.060 174.051 176.094 0.028 0.000 1.238 333 V CA -0.346 61.959 62.300 0.008 0.000 1.008 333 V CB 1.810 33.644 31.823 0.019 0.000 1.064 333 V HN 0.790 nan 8.190 nan 0.000 0.434 334 A N 3.838 126.693 122.820 0.058 0.000 2.574 334 A HA 1.075 5.395 4.320 -0.001 0.000 0.297 334 A C -0.756 176.858 177.584 0.049 0.000 1.062 334 A CA 0.006 52.080 52.037 0.060 0.000 0.686 334 A CB 1.793 20.869 19.000 0.126 0.000 1.285 334 A HN 2.461 nan 8.150 nan 0.000 0.403 335 A N 0.296 123.076 122.820 -0.068 0.000 2.606 335 A HA 0.858 5.177 4.320 -0.001 0.000 0.293 335 A C -0.760 176.638 177.584 -0.310 0.000 1.082 335 A CA -0.000 51.930 52.037 -0.178 0.000 0.685 335 A CB 1.181 20.145 19.000 -0.061 0.000 1.284 335 A HN 2.297 nan 8.150 nan 0.000 0.408 336 V N -1.374 118.268 119.914 -0.454 0.000 2.680 336 V HA 0.887 5.006 4.120 -0.001 0.000 0.309 336 V C -0.991 175.038 176.094 -0.108 0.000 1.052 336 V CA -0.762 61.272 62.300 -0.445 0.000 0.908 336 V CB 1.369 32.668 31.823 -0.874 0.000 1.001 336 V HN 1.348 nan 8.190 nan 0.000 0.431 337 Y N 2.735 122.930 120.300 -0.174 0.000 2.323 337 Y HA 0.451 5.001 4.550 -0.001 0.000 0.322 337 Y C 0.267 176.125 175.900 -0.070 0.000 1.133 337 Y CA -1.124 56.922 58.100 -0.090 0.000 1.093 337 Y CB 1.623 40.060 38.460 -0.037 0.000 1.203 337 Y HN 0.914 nan 8.280 nan 0.000 0.427 338 K N 4.833 124.898 120.400 -0.559 0.000 3.278 338 K HA -0.226 4.094 4.320 -0.001 0.000 0.270 338 K C 0.834 177.304 176.600 -0.217 0.000 0.955 338 K CA 1.211 57.234 56.287 -0.440 0.000 0.723 338 K CB -1.564 30.582 32.500 -0.590 0.000 1.382 338 K HN 1.452 nan 8.250 nan 0.000 0.461 339 G N -0.464 108.230 108.800 -0.176 0.000 2.157 339 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.248 339 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.248 339 G C -0.155 174.648 174.900 -0.162 0.000 0.979 339 G CA 0.607 45.626 45.100 -0.135 0.000 0.650 339 G HN 0.294 nan 8.290 nan 0.000 0.529 340 K N -0.685 119.606 120.400 -0.182 0.000 2.385 340 K HA 0.729 5.048 4.320 -0.001 0.000 0.248 340 K C -1.282 175.185 176.600 -0.222 0.000 0.955 340 K CA -1.074 55.053 56.287 -0.268 0.000 0.816 340 K CB 2.591 34.870 32.500 -0.368 0.000 1.250 340 K HN 0.200 nan 8.250 nan 0.000 0.434 341 L N 2.962 124.030 121.223 -0.259 0.000 2.349 341 L HA 0.430 4.769 4.340 -0.001 0.000 0.278 341 L C -1.591 175.255 176.870 -0.040 0.000 0.996 341 L CA -0.825 53.900 54.840 -0.193 0.000 0.825 341 L CB 1.346 43.288 42.059 -0.194 0.000 1.243 341 L HN 0.495 nan 8.230 nan 0.000 0.412 342 L N 6.620 127.865 121.223 0.037 0.000 2.305 342 L HA 0.667 5.006 4.340 -0.001 0.000 0.284 342 L C -1.073 175.804 176.870 0.011 0.000 1.013 342 L CA -0.029 54.879 54.840 0.112 0.000 0.819 342 L CB 1.139 43.252 42.059 0.091 0.000 1.227 342 L HN 0.553 nan 8.230 nan 0.000 0.417 343 I N 4.690 125.259 120.570 -0.002 0.000 2.465 343 I HA 0.692 4.861 4.170 -0.001 0.000 0.291 343 I C 0.484 176.604 176.117 0.005 0.000 1.014 343 I CA -0.547 60.747 61.300 -0.010 0.000 1.093 343 I CB 1.860 39.831 38.000 -0.048 0.000 1.267 343 I HN 0.713 nan 8.210 nan 0.000 0.431 344 G N 2.818 111.626 108.800 0.013 0.000 2.644 344 G HA2 0.817 4.777 3.960 -0.001 0.000 0.307 344 G HA3 0.817 4.777 3.960 -0.001 0.000 0.307 344 G C -0.783 174.133 174.900 0.028 0.000 1.250 344 G CA -0.456 44.655 45.100 0.018 0.000 0.996 344 G HN 0.601 nan 8.290 nan 0.000 0.489 345 T N -3.288 111.285 114.554 0.032 0.000 2.865 345 T HA 0.445 4.794 4.350 -0.001 0.000 0.294 345 T C 0.902 175.580 174.700 -0.036 0.000 1.119 345 T CA 0.047 62.169 62.100 0.036 0.000 1.007 345 T CB 1.495 70.421 68.868 0.097 0.000 1.225 345 T HN 0.886 nan 8.240 nan 0.000 0.515 346 V N -0.094 119.738 119.914 -0.137 0.000 2.358 346 V HA 0.116 4.236 4.120 -0.001 0.000 0.246 346 V C 0.910 176.739 176.094 -0.441 0.000 1.047 346 V CA 1.564 63.601 62.300 -0.439 0.000 1.035 346 V CB -0.743 30.613 31.823 -0.780 0.000 0.658 346 V HN 0.839 nan 8.190 nan 0.000 0.452 347 F N -2.015 117.867 119.950 -0.114 0.000 2.871 347 F HA 0.416 4.942 4.527 -0.001 0.000 0.344 347 F C 1.554 177.020 175.800 -0.558 0.000 1.078 347 F CA -0.717 57.074 58.000 -0.348 0.000 1.149 347 F CB -0.058 38.651 39.000 -0.485 0.000 1.087 347 F HN 0.217 nan 8.300 nan 0.000 0.557 348 H N -0.570 118.605 119.070 0.175 0.000 5.214 348 H HA 0.411 4.967 4.556 -0.001 0.000 0.090 348 H C 0.411 175.787 175.328 0.080 0.000 1.307 348 H CA -0.037 56.086 56.048 0.124 0.000 0.450 348 H CB 0.246 30.088 29.762 0.133 0.000 1.651 348 H HN -0.152 nan 8.280 nan 0.000 0.136 349 K N 0.234 120.765 120.400 0.218 0.000 2.583 349 K HA 0.725 5.044 4.320 -0.001 0.000 0.263 349 K C -0.694 175.955 176.600 0.083 0.000 1.038 349 K CA -0.766 55.596 56.287 0.125 0.000 1.031 349 K CB 1.695 34.260 32.500 0.109 0.000 1.399 349 K HN 0.407 nan 8.250 nan 0.000 0.531 350 A N 0.480 123.332 122.820 0.053 0.000 2.556 350 A HA 0.670 4.989 4.320 -0.001 0.000 0.294 350 A C -1.999 175.601 177.584 0.026 0.000 1.091 350 A CA -0.590 51.465 52.037 0.031 0.000 0.704 350 A CB 1.370 20.373 19.000 0.005 0.000 1.300 350 A HN 0.401 nan 8.150 nan 0.000 0.406 351 L N 0.678 121.909 121.223 0.013 0.000 2.385 351 L HA 0.694 5.034 4.340 -0.001 0.000 0.273 351 L C -1.879 175.023 176.870 0.054 0.000 0.990 351 L CA -0.359 54.481 54.840 -0.000 0.000 0.821 351 L CB 1.811 43.818 42.059 -0.088 0.000 1.279 351 L HN 0.675 nan 8.230 nan 0.000 0.412 352 Y N 4.579 124.818 120.300 -0.102 0.000 2.338 352 Y HA 0.632 5.182 4.550 -0.001 0.000 0.328 352 Y C -0.790 175.050 175.900 -0.100 0.000 0.965 352 Y CA -1.249 56.793 58.100 -0.097 0.000 1.208 352 Y CB 1.100 39.520 38.460 -0.067 0.000 1.132 352 Y HN 0.715 nan 8.280 nan 0.000 0.469 353 C N 3.468 122.566 119.300 -0.337 0.000 2.707 353 C HA 0.469 4.929 4.460 -0.001 0.000 0.313 353 C C -0.620 174.158 174.990 -0.353 0.000 1.209 353 C CA -1.182 57.657 59.018 -0.299 0.000 1.635 353 C CB 1.592 29.186 27.740 -0.242 0.000 2.206 353 C HN 0.670 nan 8.230 nan 0.000 0.485 354 D N 1.474 121.732 120.400 -0.237 0.000 2.389 354 D HA 0.349 4.989 4.640 -0.001 0.000 0.247 354 D C 0.438 176.669 176.300 -0.116 0.000 1.128 354 D CA 0.156 54.046 54.000 -0.183 0.000 0.884 354 D CB 0.627 41.355 40.800 -0.120 0.000 1.194 354 D HN 0.365 nan 8.370 nan 0.000 0.441 355 L N 0.000 121.164 121.223 -0.099 0.000 2.949 355 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 355 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 355 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 355 L HN 0.000 nan 8.230 nan 0.000 0.502