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 2x0d_1_A DATA FIRST_RESID 26 DATA SEQUENCE FIETSIPEIT PFNARTSSIK GKRLNLLVPS INQEHXFGGI STALKLFEQF DATA SEQUENCE DNKKFKKRII LTDATPNPKD LQSFKSFKYV XPEEDKDFAL QIVPFNDRYN DATA SEQUENCE RTIPVAKHDI FIATAWWTAY AAQRIVSWQS DTYGIPPNKI LYIIQDFEPG DATA SEQUENCE FYQWSSQYVL AESTYKYRGP QIAVFNSELL KQYFNNKGYN FTDEYFFQPK DATA SEQUENCE INTTLKNYIN DKRQKEKIIL VYGRPSVKRN AFTLIVEALK IFVQKYDRSN DATA SEQUENCE EWKIISVGEK HKDIALGKGI HLNSLGKLTL EDYADLLKRS SIGISLXISP DATA SEQUENCE HPSYPPLEXA HFGLRVITNK YENKDLSNWH SNIVSLEQLN PENIAETLVE DATA SEQUENCE LCXSFNXXXX XXXESSNXXF YINXXXEFSF IKEIEEKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 26 F HA 0.000 nan 4.527 nan 0.000 0.279 26 F C 0.000 175.795 175.800 -0.009 0.000 0.967 26 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 26 F CB 0.000 38.991 39.000 -0.016 0.000 1.145 27 I N 1.298 121.601 120.570 -0.445 0.000 2.566 27 I HA 0.671 4.841 4.170 -0.001 0.000 0.303 27 I C 0.089 175.728 176.117 -0.797 0.000 0.983 27 I CA -0.782 60.202 61.300 -0.527 0.000 1.235 27 I CB 1.227 39.086 38.000 -0.234 0.000 1.386 27 I HN 0.559 nan 8.210 nan 0.000 0.494 28 E N 3.015 122.849 120.200 -0.610 0.000 2.406 28 E HA 0.134 4.483 4.350 -0.001 0.000 0.258 28 E C -0.071 176.408 176.600 -0.202 0.000 1.043 28 E CA 0.454 56.605 56.400 -0.414 0.000 0.929 28 E CB 0.771 30.338 29.700 -0.221 0.000 0.969 28 E HN 0.791 nan 8.360 nan 0.000 0.462 29 T N 1.388 115.882 114.554 -0.099 0.000 3.114 29 T HA 0.101 4.451 4.350 -0.001 0.000 0.240 29 T C 0.237 174.939 174.700 0.002 0.000 0.983 29 T CA 0.507 62.591 62.100 -0.025 0.000 1.151 29 T CB 0.113 68.995 68.868 0.023 0.000 0.974 29 T HN 0.537 nan 8.240 nan 0.000 0.442 30 S N 0.416 116.135 115.700 0.031 0.000 2.715 30 S HA 0.740 5.209 4.470 -0.001 0.000 0.307 30 S C -0.991 173.618 174.600 0.015 0.000 1.119 30 S CA -0.968 57.245 58.200 0.022 0.000 0.937 30 S CB 1.155 64.371 63.200 0.026 0.000 1.150 30 S HN 0.266 nan 8.310 nan 0.000 0.521 31 I N 1.629 122.196 120.570 -0.005 0.000 2.359 31 I HA 0.343 4.513 4.170 -0.001 0.000 0.284 31 I C -2.031 174.051 176.117 -0.058 0.000 1.018 31 I CA -2.314 58.971 61.300 -0.026 0.000 1.173 31 I CB 1.829 39.809 38.000 -0.033 0.000 1.326 31 I HN 0.476 nan 8.210 nan 0.000 0.462 32 P HA -0.118 nan 4.420 nan 0.000 0.218 32 P C 1.047 178.217 177.300 -0.217 0.000 1.149 32 P CA 1.131 64.155 63.100 -0.127 0.000 0.817 32 P CB 0.305 31.926 31.700 -0.131 0.000 0.785 33 E N -0.267 119.761 120.200 -0.286 0.000 2.267 33 E HA -0.131 4.218 4.350 -0.001 0.000 0.197 33 E C 1.571 177.969 176.600 -0.338 0.000 0.998 33 E CA 0.900 56.998 56.400 -0.503 0.000 0.830 33 E CB -0.742 28.633 29.700 -0.542 0.000 0.751 33 E HN 0.468 nan 8.360 nan 0.000 0.491 34 I N -2.470 117.974 120.570 -0.210 0.000 3.927 34 I HA 0.227 4.397 4.170 -0.001 0.000 0.332 34 I C -0.338 175.777 176.117 -0.003 0.000 1.485 34 I CA -0.563 60.643 61.300 -0.156 0.000 1.131 34 I CB 0.304 38.101 38.000 -0.339 0.000 1.092 34 I HN -0.309 nan 8.210 nan 0.000 0.410 35 T N 4.034 118.575 114.554 -0.023 0.000 2.849 35 T HA 0.063 4.413 4.350 -0.001 0.000 0.289 35 T C -2.081 172.660 174.700 0.069 0.000 1.010 35 T CA -0.285 61.818 62.100 0.005 0.000 1.161 35 T CB -0.473 68.365 68.868 -0.050 0.000 0.989 35 T HN 0.222 nan 8.240 nan 0.000 0.523 36 P HA 0.095 nan 4.420 nan 0.000 0.266 36 P C -0.659 176.695 177.300 0.090 0.000 1.193 36 P CA -0.058 63.102 63.100 0.100 0.000 0.770 36 P CB 0.257 31.986 31.700 0.049 0.000 0.836 37 F N 2.772 122.711 119.950 -0.017 0.000 2.453 37 F HA 0.280 4.807 4.527 -0.001 0.000 0.358 37 F C 0.009 175.808 175.800 -0.002 0.000 1.129 37 F CA -0.699 57.320 58.000 0.031 0.000 1.200 37 F CB 0.150 39.162 39.000 0.020 0.000 1.431 37 F HN 0.115 nan 8.300 nan 0.000 0.503 38 N N 2.639 121.375 118.700 0.060 0.000 2.529 38 N HA 0.597 5.336 4.740 -0.001 0.000 0.278 38 N C -0.326 175.074 175.510 -0.184 0.000 1.146 38 N CA -0.085 52.909 53.050 -0.094 0.000 0.980 38 N CB 1.679 40.099 38.487 -0.111 0.000 1.124 38 N HN 0.477 nan 8.380 nan 0.000 0.458 39 A N 1.507 124.017 122.820 -0.516 0.000 2.350 39 A HA 0.837 5.156 4.320 -0.001 0.000 0.318 39 A C -0.127 177.112 177.584 -0.575 0.000 1.132 39 A CA -0.745 50.901 52.037 -0.653 0.000 0.811 39 A CB 1.426 19.781 19.000 -1.075 0.000 1.313 39 A HN 0.792 nan 8.150 nan 0.000 0.454 40 R N -0.641 119.696 120.500 -0.270 0.000 2.867 40 R HA 0.734 5.073 4.340 -0.001 0.000 0.268 40 R C -0.435 176.019 176.300 0.256 0.000 1.014 40 R CA -0.178 55.941 56.100 0.031 0.000 0.946 40 R CB 0.919 31.226 30.300 0.011 0.000 1.208 40 R HN 0.699 nan 8.270 nan 0.000 0.477 41 T N -1.094 113.666 114.554 0.342 0.000 2.828 41 T HA 0.352 4.701 4.350 -0.001 0.000 0.290 41 T C 0.172 175.019 174.700 0.245 0.000 1.019 41 T CA -0.570 61.745 62.100 0.358 0.000 1.031 41 T CB 1.346 70.300 68.868 0.144 0.000 1.001 41 T HN 0.592 nan 8.240 nan 0.000 0.531 42 S N -0.726 115.143 115.700 0.282 0.000 2.595 42 S HA 0.489 4.959 4.470 -0.001 0.000 0.281 42 S C 0.757 175.438 174.600 0.135 0.000 1.117 42 S CA -0.771 57.524 58.200 0.158 0.000 0.873 42 S CB 1.746 65.018 63.200 0.120 0.000 1.108 42 S HN 0.658 nan 8.310 nan 0.000 0.477 43 S N 1.691 117.434 115.700 0.071 0.000 2.528 43 S HA 0.303 4.773 4.470 -0.001 0.000 0.219 43 S C 0.661 175.272 174.600 0.018 0.000 0.985 43 S CA -0.225 58.002 58.200 0.045 0.000 0.914 43 S CB -0.407 62.808 63.200 0.025 0.000 0.776 43 S HN 0.659 nan 8.310 nan 0.000 0.526 44 I N 2.421 122.999 120.570 0.012 0.000 2.826 44 I HA -0.073 4.097 4.170 -0.001 0.000 0.295 44 I C 1.349 177.465 176.117 -0.002 0.000 1.213 44 I CA 0.113 61.412 61.300 -0.002 0.000 1.436 44 I CB 0.542 38.540 38.000 -0.003 0.000 1.348 44 I HN 0.013 nan 8.210 nan 0.000 0.570 45 K N 4.639 125.042 120.400 0.004 0.000 2.214 45 K HA 0.174 4.494 4.320 -0.001 0.000 0.201 45 K C 0.878 177.510 176.600 0.052 0.000 1.049 45 K CA 0.342 56.643 56.287 0.024 0.000 0.978 45 K CB -0.069 32.436 32.500 0.009 0.000 0.842 45 K HN 0.776 nan 8.250 nan 0.000 0.474 46 G N 1.203 110.012 108.800 0.015 0.000 2.563 46 G HA2 0.150 4.109 3.960 -0.001 0.000 0.283 46 G HA3 0.150 4.109 3.960 -0.001 0.000 0.283 46 G C -0.621 174.290 174.900 0.018 0.000 1.309 46 G CA -0.438 44.654 45.100 -0.012 0.000 1.022 46 G HN 0.012 nan 8.290 nan 0.000 0.501 47 K N -0.041 120.346 120.400 -0.023 0.000 2.322 47 K HA 0.276 4.596 4.320 -0.001 0.000 0.283 47 K C 0.033 176.707 176.600 0.123 0.000 1.042 47 K CA 0.045 56.369 56.287 0.061 0.000 0.958 47 K CB 0.921 33.459 32.500 0.063 0.000 0.984 47 K HN 0.427 nan 8.250 nan 0.000 0.473 48 R N 4.503 125.062 120.500 0.098 0.000 2.502 48 R HA 0.275 4.615 4.340 -0.001 0.000 0.300 48 R C -1.169 175.114 176.300 -0.029 0.000 0.984 48 R CA -0.579 55.557 56.100 0.060 0.000 0.882 48 R CB 0.735 31.043 30.300 0.013 0.000 1.180 48 R HN 0.497 nan 8.270 nan 0.000 0.444 49 L N 4.232 125.441 121.223 -0.024 0.000 2.305 49 L HA 0.348 4.687 4.340 -0.001 0.000 0.281 49 L C -0.041 176.826 176.870 -0.005 0.000 1.085 49 L CA -0.382 54.385 54.840 -0.122 0.000 0.813 49 L CB 1.062 42.965 42.059 -0.260 0.000 1.157 49 L HN 0.582 nan 8.230 nan 0.000 0.436 50 N N 4.431 123.023 118.700 -0.180 0.000 2.564 50 N HA 0.257 4.997 4.740 -0.001 0.000 0.248 50 N C -1.091 174.308 175.510 -0.185 0.000 0.986 50 N CA -0.617 52.326 53.050 -0.178 0.000 0.921 50 N CB 2.496 40.759 38.487 -0.373 0.000 1.136 50 N HN 0.315 nan 8.380 nan 0.000 0.509 51 L N 3.716 124.695 121.223 -0.406 0.000 2.283 51 L HA 0.345 4.684 4.340 -0.001 0.000 0.287 51 L C -0.713 176.003 176.870 -0.257 0.000 1.073 51 L CA -0.218 54.300 54.840 -0.536 0.000 0.822 51 L CB 0.294 41.605 42.059 -1.247 0.000 1.186 51 L HN 0.350 nan 8.230 nan 0.000 0.436 52 L N 6.943 128.084 121.223 -0.138 0.000 2.283 52 L HA 0.499 4.838 4.340 -0.001 0.000 0.287 52 L C -0.381 176.419 176.870 -0.116 0.000 1.073 52 L CA -0.591 54.202 54.840 -0.078 0.000 0.822 52 L CB 0.902 42.899 42.059 -0.103 0.000 1.186 52 L HN 0.510 nan 8.230 nan 0.000 0.436 53 V N 1.257 121.125 119.914 -0.076 0.000 2.789 53 V HA 0.483 4.603 4.120 -0.001 0.000 0.311 53 V C -2.325 173.776 176.094 0.013 0.000 1.073 53 V CA -1.808 60.454 62.300 -0.063 0.000 0.921 53 V CB 1.916 33.695 31.823 -0.072 0.000 1.009 53 V HN 0.308 nan 8.190 nan 0.000 0.426 54 P HA -0.035 nan 4.420 nan 0.000 0.216 54 P C 0.525 177.876 177.300 0.086 0.000 1.153 54 P CA 1.651 64.835 63.100 0.141 0.000 0.858 54 P CB 0.270 32.088 31.700 0.196 0.000 0.789 55 S N -2.253 113.484 115.700 0.062 0.000 2.547 55 S HA 0.467 4.937 4.470 -0.001 0.000 0.270 55 S C -0.270 174.375 174.600 0.076 0.000 1.150 55 S CA -0.723 57.532 58.200 0.091 0.000 0.850 55 S CB 0.453 63.758 63.200 0.174 0.000 1.118 55 S HN 0.013 nan 8.310 nan 0.000 0.461 56 I N 0.206 120.805 120.570 0.048 0.000 3.936 56 I HA 0.536 4.705 4.170 -0.001 0.000 0.330 56 I C -0.369 175.802 176.117 0.089 0.000 1.509 56 I CA -0.680 60.644 61.300 0.040 0.000 1.126 56 I CB -0.075 37.814 38.000 -0.186 0.000 1.115 56 I HN 0.214 nan 8.210 nan 0.000 0.424 57 N N 2.736 121.489 118.700 0.088 0.000 2.483 57 N HA 0.041 4.781 4.740 -0.001 0.000 0.264 57 N C 1.076 176.540 175.510 -0.077 0.000 1.197 57 N CA 0.045 53.090 53.050 -0.010 0.000 0.927 57 N CB 0.697 39.133 38.487 -0.086 0.000 1.065 57 N HN 0.297 nan 8.380 nan 0.000 0.461 58 Q N 1.750 121.491 119.800 -0.098 0.000 2.112 58 Q HA -0.227 4.113 4.340 -0.001 0.000 0.206 58 Q C 1.191 177.029 176.000 -0.270 0.000 0.987 58 Q CA 1.297 57.013 55.803 -0.146 0.000 0.858 58 Q CB -0.145 28.521 28.738 -0.119 0.000 0.905 58 Q HN 0.686 nan 8.270 nan 0.000 0.420 59 E N -0.438 119.575 120.200 -0.311 0.000 2.200 59 E HA -0.216 4.134 4.350 -0.001 0.000 0.211 59 E C 0.138 176.436 176.600 -0.503 0.000 1.048 59 E CA 1.550 57.686 56.400 -0.440 0.000 0.851 59 E CB 0.012 29.352 29.700 -0.599 0.000 0.747 59 E HN 0.529 nan 8.360 nan 0.000 0.462 63 G N 1.302 110.348 108.800 0.410 0.000 3.181 63 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.292 63 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.292 63 G C 1.529 176.607 174.900 0.298 0.000 0.965 63 G CA 1.920 47.224 45.100 0.339 0.000 0.846 63 G HN 1.571 nan 8.290 nan 0.000 1.096 64 G N 0.070 109.027 108.800 0.263 0.000 2.459 64 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.217 64 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.217 64 G C 1.933 176.951 174.900 0.197 0.000 1.183 64 G CA 1.333 46.574 45.100 0.235 0.000 0.776 64 G HN 0.635 nan 8.290 nan 0.000 0.552 65 I N 0.627 121.301 120.570 0.173 0.000 2.252 65 I HA -0.157 4.012 4.170 -0.001 0.000 0.245 65 I C 3.041 179.238 176.117 0.133 0.000 1.102 65 I CA 1.293 62.672 61.300 0.132 0.000 1.385 65 I CB -0.187 37.888 38.000 0.125 0.000 1.064 65 I HN 0.300 nan 8.210 nan 0.000 0.414 66 S N 0.093 115.883 115.700 0.150 0.000 2.368 66 S HA -0.200 4.270 4.470 -0.001 0.000 0.225 66 S C 2.063 176.740 174.600 0.128 0.000 1.030 66 S CA 2.301 60.578 58.200 0.128 0.000 0.999 66 S CB -0.343 62.935 63.200 0.130 0.000 0.844 66 S HN 0.424 nan 8.310 nan 0.000 0.459 67 T N 1.989 116.647 114.554 0.173 0.000 2.737 67 T HA 0.077 4.426 4.350 -0.001 0.000 0.265 67 T C 2.132 176.889 174.700 0.096 0.000 1.038 67 T CA 1.286 63.495 62.100 0.182 0.000 1.144 67 T CB -0.776 68.284 68.868 0.320 0.000 0.866 67 T HN 0.546 nan 8.240 nan 0.000 0.434 68 A N 1.350 124.240 122.820 0.118 0.000 1.908 68 A HA -0.026 4.294 4.320 -0.001 0.000 0.218 68 A C 2.284 179.912 177.584 0.073 0.000 1.181 68 A CA 1.308 53.393 52.037 0.080 0.000 0.627 68 A CB -0.893 18.150 19.000 0.071 0.000 0.818 68 A HN 0.486 nan 8.150 nan 0.000 0.445 69 L N -1.258 120.021 121.223 0.094 0.000 2.093 69 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 69 L C 2.564 179.501 176.870 0.110 0.000 1.085 69 L CA 1.681 56.613 54.840 0.153 0.000 0.755 69 L CB -0.365 41.798 42.059 0.173 0.000 0.904 69 L HN 0.260 nan 8.230 nan 0.000 0.435 70 K N 0.663 121.072 120.400 0.014 0.000 2.057 70 K HA -0.152 4.167 4.320 -0.001 0.000 0.206 70 K C 2.013 178.439 176.600 -0.290 0.000 1.050 70 K CA 1.268 57.512 56.287 -0.072 0.000 0.935 70 K CB -0.372 32.120 32.500 -0.013 0.000 0.715 70 K HN 0.138 nan 8.250 nan 0.000 0.439 71 L N -0.438 120.504 121.223 -0.469 0.000 2.017 71 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 71 L C 2.072 178.804 176.870 -0.231 0.000 1.073 71 L CA 1.419 55.789 54.840 -0.783 0.000 0.745 71 L CB -0.383 41.294 42.059 -0.637 0.000 0.894 71 L HN 0.205 nan 8.230 nan 0.000 0.432 72 F N 1.118 121.024 119.950 -0.073 0.000 2.161 72 F HA -0.289 4.238 4.527 -0.001 0.000 0.300 72 F C 2.480 178.369 175.800 0.149 0.000 1.089 72 F CA 2.112 60.202 58.000 0.150 0.000 1.282 72 F CB -0.334 38.714 39.000 0.081 0.000 1.010 72 F HN 0.264 nan 8.300 nan 0.000 0.485 73 E N -0.575 119.646 120.200 0.034 0.000 2.265 73 E HA -0.221 4.128 4.350 -0.001 0.000 0.196 73 E C 1.857 178.377 176.600 -0.134 0.000 0.996 73 E CA 0.971 57.340 56.400 -0.052 0.000 0.832 73 E CB -0.006 29.694 29.700 -0.000 0.000 0.756 73 E HN 0.462 nan 8.360 nan 0.000 0.491 74 Q N -0.474 119.185 119.800 -0.235 0.000 2.378 74 Q HA -0.025 4.314 4.340 -0.001 0.000 0.205 74 Q C 0.077 175.880 176.000 -0.329 0.000 0.954 74 Q CA 0.493 56.104 55.803 -0.319 0.000 0.901 74 Q CB -0.096 28.340 28.738 -0.504 0.000 0.981 74 Q HN 0.228 nan 8.270 nan 0.000 0.483 75 F N 2.145 121.937 119.950 -0.264 0.000 2.484 75 F HA -0.007 4.519 4.527 -0.001 0.000 0.360 75 F C 1.107 176.831 175.800 -0.125 0.000 1.101 75 F CA -0.426 57.435 58.000 -0.230 0.000 1.251 75 F CB 0.460 39.228 39.000 -0.386 0.000 1.132 75 F HN -0.149 nan 8.300 nan 0.000 0.570 76 D N 3.629 124.151 120.400 0.203 0.000 2.346 76 D HA -0.046 4.593 4.640 -0.001 0.000 0.260 76 D C 0.818 177.219 176.300 0.169 0.000 1.252 76 D CA 0.143 54.229 54.000 0.143 0.000 0.895 76 D CB 0.373 41.252 40.800 0.132 0.000 1.097 76 D HN 0.461 nan 8.370 nan 0.000 0.489 77 N N 3.664 122.395 118.700 0.052 0.000 2.289 77 N HA -0.138 4.602 4.740 -0.001 0.000 0.184 77 N C 1.176 176.687 175.510 0.003 0.000 1.016 77 N CA 0.723 53.782 53.050 0.015 0.000 0.872 77 N CB 0.203 38.666 38.487 -0.040 0.000 0.973 77 N HN 0.525 nan 8.380 nan 0.000 0.433 78 K N 0.998 121.392 120.400 -0.009 0.000 2.288 78 K HA 0.002 4.321 4.320 -0.001 0.000 0.201 78 K C 1.511 178.057 176.600 -0.090 0.000 1.048 78 K CA 0.780 57.041 56.287 -0.043 0.000 0.956 78 K CB 0.149 32.624 32.500 -0.041 0.000 0.746 78 K HN 0.223 nan 8.250 nan 0.000 0.461 79 K N -0.564 119.767 120.400 -0.114 0.000 2.348 79 K HA 0.140 4.460 4.320 -0.001 0.000 0.194 79 K C -0.202 176.014 176.600 -0.640 0.000 1.052 79 K CA 0.265 56.326 56.287 -0.376 0.000 1.004 79 K CB 0.563 32.797 32.500 -0.443 0.000 0.873 79 K HN -0.082 nan 8.250 nan 0.000 0.523 80 F N 1.298 121.222 119.950 -0.043 0.000 2.561 80 F HA 0.341 4.868 4.527 -0.001 0.000 0.313 80 F C -0.131 175.631 175.800 -0.063 0.000 1.126 80 F CA -1.236 56.730 58.000 -0.057 0.000 0.918 80 F CB 1.499 40.454 39.000 -0.075 0.000 1.199 80 F HN -0.410 nan 8.300 nan 0.000 0.444 81 K N 2.052 122.524 120.400 0.120 0.000 2.230 81 K HA 0.444 4.763 4.320 -0.001 0.000 0.253 81 K C -0.725 175.934 176.600 0.097 0.000 1.008 81 K CA -0.454 55.877 56.287 0.073 0.000 0.910 81 K CB 0.662 33.194 32.500 0.053 0.000 0.994 81 K HN 0.539 nan 8.250 nan 0.000 0.495 82 K N 1.391 121.850 120.400 0.098 0.000 2.513 82 K HA 0.312 4.632 4.320 -0.001 0.000 0.251 82 K C -1.244 175.540 176.600 0.307 0.000 0.939 82 K CA -0.732 55.685 56.287 0.217 0.000 0.793 82 K CB 2.281 34.872 32.500 0.153 0.000 1.241 82 K HN 0.420 nan 8.250 nan 0.000 0.431 83 R N 3.932 124.635 120.500 0.339 0.000 2.574 83 R HA 0.452 4.792 4.340 -0.001 0.000 0.288 83 R C -1.351 175.034 176.300 0.143 0.000 1.004 83 R CA -0.555 55.691 56.100 0.243 0.000 0.895 83 R CB 1.062 31.433 30.300 0.118 0.000 1.191 83 R HN 0.561 nan 8.270 nan 0.000 0.444 84 I N 5.896 126.522 120.570 0.094 0.000 2.321 84 I HA 0.323 4.493 4.170 -0.001 0.000 0.291 84 I C -0.226 175.863 176.117 -0.048 0.000 0.998 84 I CA -0.580 60.658 61.300 -0.102 0.000 1.227 84 I CB 1.633 39.484 38.000 -0.248 0.000 1.368 84 I HN 0.474 nan 8.210 nan 0.000 0.466 85 I N 7.290 127.847 120.570 -0.021 0.000 2.330 85 I HA 0.296 4.465 4.170 -0.001 0.000 0.289 85 I C -0.388 175.784 176.117 0.092 0.000 1.001 85 I CA -0.480 60.863 61.300 0.071 0.000 1.193 85 I CB 0.953 39.058 38.000 0.175 0.000 1.345 85 I HN 0.315 nan 8.210 nan 0.000 0.461 86 L N 6.151 127.432 121.223 0.098 0.000 2.281 86 L HA 0.250 4.590 4.340 -0.001 0.000 0.285 86 L C 1.412 178.383 176.870 0.168 0.000 1.074 86 L CA -0.193 54.706 54.840 0.098 0.000 0.817 86 L CB 1.049 43.155 42.059 0.078 0.000 1.168 86 L HN 0.717 nan 8.230 nan 0.000 0.434 87 T N -2.936 111.732 114.554 0.190 0.000 3.037 87 T HA 0.079 4.429 4.350 -0.001 0.000 0.252 87 T C 0.675 175.467 174.700 0.152 0.000 1.073 87 T CA 0.486 62.741 62.100 0.258 0.000 1.091 87 T CB 0.221 69.327 68.868 0.396 0.000 0.935 87 T HN 0.560 nan 8.240 nan 0.000 0.488 88 D N 1.040 121.510 120.400 0.117 0.000 2.434 88 D HA 0.548 5.188 4.640 -0.001 0.000 0.288 88 D C 0.348 176.660 176.300 0.019 0.000 1.083 88 D CA 0.325 54.354 54.000 0.048 0.000 0.903 88 D CB 0.967 41.808 40.800 0.068 0.000 1.476 88 D HN 0.570 nan 8.370 nan 0.000 0.502 89 A N 0.338 123.188 122.820 0.051 0.000 2.486 89 A HA 0.627 4.946 4.320 -0.001 0.000 0.300 89 A C -0.427 177.206 177.584 0.083 0.000 1.048 89 A CA -0.694 51.385 52.037 0.069 0.000 0.696 89 A CB 1.106 20.179 19.000 0.121 0.000 1.278 89 A HN -0.000 nan 8.150 nan 0.000 0.405 90 T N 0.778 115.378 114.554 0.077 0.000 2.909 90 T HA 0.770 5.120 4.350 -0.001 0.000 0.286 90 T C -2.483 172.248 174.700 0.051 0.000 1.002 90 T CA -1.665 60.490 62.100 0.091 0.000 1.074 90 T CB 1.217 70.150 68.868 0.109 0.000 0.984 90 T HN 0.449 nan 8.240 nan 0.000 0.495 91 P HA 0.294 nan 4.420 nan 0.000 0.279 91 P C -0.368 176.874 177.300 -0.098 0.000 1.252 91 P CA -0.769 62.294 63.100 -0.062 0.000 0.811 91 P CB 0.762 32.386 31.700 -0.127 0.000 1.035 92 N N 1.400 120.049 118.700 -0.085 0.000 2.424 92 N HA 0.076 4.816 4.740 -0.001 0.000 0.257 92 N C -1.622 173.816 175.510 -0.119 0.000 1.250 92 N CA -1.110 51.888 53.050 -0.086 0.000 0.946 92 N CB -0.097 38.351 38.487 -0.064 0.000 1.175 92 N HN 0.279 nan 8.380 nan 0.000 0.477 93 P HA -0.141 nan 4.420 nan 0.000 0.216 93 P C 1.245 178.504 177.300 -0.068 0.000 1.150 93 P CA 1.461 64.503 63.100 -0.096 0.000 0.837 93 P CB 0.277 31.939 31.700 -0.063 0.000 0.786 94 K N -0.280 120.087 120.400 -0.055 0.000 2.032 94 K HA -0.191 4.129 4.320 -0.001 0.000 0.209 94 K C 1.731 178.310 176.600 -0.036 0.000 1.048 94 K CA 1.823 58.084 56.287 -0.044 0.000 0.927 94 K CB -0.486 31.986 32.500 -0.046 0.000 0.712 94 K HN 0.047 nan 8.250 nan 0.000 0.441 95 D N 0.713 121.089 120.400 -0.040 0.000 2.123 95 D HA -0.183 4.457 4.640 -0.001 0.000 0.196 95 D C 1.855 178.191 176.300 0.060 0.000 0.992 95 D CA 1.088 55.086 54.000 -0.004 0.000 0.833 95 D CB -0.122 40.664 40.800 -0.024 0.000 0.954 95 D HN 0.256 nan 8.370 nan 0.000 0.455 96 L N 0.860 122.082 121.223 -0.001 0.000 2.456 96 L HA -0.106 4.234 4.340 -0.001 0.000 0.224 96 L C 2.418 179.344 176.870 0.092 0.000 1.148 96 L CA 0.446 55.312 54.840 0.043 0.000 0.825 96 L CB -0.232 41.757 42.059 -0.117 0.000 0.937 96 L HN -0.009 nan 8.230 nan 0.000 0.450 97 Q N -0.060 119.759 119.800 0.033 0.000 2.226 97 Q HA -0.164 4.176 4.340 -0.001 0.000 0.204 97 Q C 2.222 178.213 176.000 -0.016 0.000 0.975 97 Q CA 1.799 57.607 55.803 0.009 0.000 0.866 97 Q CB -0.067 28.662 28.738 -0.016 0.000 0.915 97 Q HN 0.600 nan 8.270 nan 0.000 0.440 98 S N -1.224 114.443 115.700 -0.054 0.000 2.631 98 S HA 0.072 4.542 4.470 -0.001 0.000 0.217 98 S C 0.388 174.686 174.600 -0.503 0.000 0.958 98 S CA -0.226 57.822 58.200 -0.253 0.000 0.920 98 S CB -0.070 62.934 63.200 -0.328 0.000 0.776 98 S HN 0.165 nan 8.310 nan 0.000 0.517 99 F N 1.155 121.098 119.950 -0.012 0.000 2.623 99 F HA 0.512 5.039 4.527 -0.001 0.000 0.361 99 F C 1.232 177.112 175.800 0.134 0.000 1.469 99 F CA -0.943 57.075 58.000 0.030 0.000 1.126 99 F CB 0.668 39.590 39.000 -0.130 0.000 1.221 99 F HN -0.008 nan 8.300 nan 0.000 0.536 100 K N 0.052 120.571 120.400 0.198 0.000 2.147 100 K HA -0.121 4.198 4.320 -0.001 0.000 0.205 100 K C 2.034 178.729 176.600 0.157 0.000 1.049 100 K CA 1.656 58.028 56.287 0.140 0.000 0.936 100 K CB 0.003 32.542 32.500 0.064 0.000 0.722 100 K HN 0.392 nan 8.250 nan 0.000 0.446 101 S N 0.102 115.927 115.700 0.209 0.000 2.515 101 S HA -0.008 4.461 4.470 -0.001 0.000 0.231 101 S C 0.487 175.111 174.600 0.040 0.000 0.987 101 S CA 0.194 58.453 58.200 0.099 0.000 0.936 101 S CB -0.228 63.002 63.200 0.051 0.000 0.766 101 S HN -0.018 nan 8.310 nan 0.000 0.528 102 F N 1.836 121.829 119.950 0.073 0.000 2.397 102 F HA 0.646 5.173 4.527 -0.001 0.000 0.331 102 F C 0.434 176.220 175.800 -0.024 0.000 1.090 102 F CA -1.231 56.799 58.000 0.051 0.000 1.065 102 F CB 1.039 40.117 39.000 0.130 0.000 1.184 102 F HN -0.148 nan 8.300 nan 0.000 0.499 103 K N 2.014 122.427 120.400 0.021 0.000 2.201 103 K HA 0.230 4.549 4.320 -0.001 0.000 0.278 103 K C -1.578 175.062 176.600 0.067 0.000 1.027 103 K CA -0.388 55.813 56.287 -0.143 0.000 0.909 103 K CB 0.318 32.366 32.500 -0.754 0.000 1.062 103 K HN 0.491 nan 8.250 nan 0.000 0.465 104 Y N 4.505 124.784 120.300 -0.035 0.000 2.383 104 Y HA 0.430 4.980 4.550 -0.001 0.000 0.344 104 Y C -0.676 175.238 175.900 0.023 0.000 0.986 104 Y CA -0.256 57.846 58.100 0.005 0.000 1.175 104 Y CB 0.479 38.941 38.460 0.004 0.000 1.152 104 Y HN 0.334 nan 8.280 nan 0.000 0.511 108 E N 1.356 121.532 120.200 -0.041 0.000 2.265 108 E HA -0.038 4.311 4.350 -0.001 0.000 0.196 108 E C 0.488 177.072 176.600 -0.028 0.000 0.996 108 E CA 0.983 57.367 56.400 -0.028 0.000 0.832 108 E CB -0.069 29.624 29.700 -0.012 0.000 0.756 108 E HN 0.601 nan 8.360 nan 0.000 0.491 109 E N 0.306 120.488 120.200 -0.030 0.000 2.314 109 E HA 0.267 4.617 4.350 -0.001 0.000 0.262 109 E C -0.540 176.043 176.600 -0.028 0.000 1.093 109 E CA -0.254 56.134 56.400 -0.020 0.000 0.908 109 E CB 0.690 30.390 29.700 0.001 0.000 1.091 109 E HN -0.162 nan 8.360 nan 0.000 0.425 110 D N 1.174 121.556 120.400 -0.031 0.000 2.328 110 D HA 0.180 4.820 4.640 -0.001 0.000 0.243 110 D C -1.491 174.765 176.300 -0.074 0.000 1.324 110 D CA -0.385 53.593 54.000 -0.037 0.000 0.966 110 D CB 0.277 41.063 40.800 -0.024 0.000 1.324 110 D HN 0.175 nan 8.370 nan 0.000 0.549 111 K N 1.648 121.986 120.400 -0.103 0.000 2.324 111 K HA 0.271 4.590 4.320 -0.001 0.000 0.253 111 K C -0.616 175.809 176.600 -0.292 0.000 0.932 111 K CA -0.878 55.244 56.287 -0.275 0.000 0.799 111 K CB 2.032 34.261 32.500 -0.451 0.000 1.154 111 K HN 0.034 nan 8.250 nan 0.000 0.425 112 D N 2.701 122.900 120.400 -0.335 0.000 3.085 112 D HA 0.100 4.740 4.640 -0.001 0.000 0.243 112 D C -0.700 175.493 176.300 -0.178 0.000 1.232 112 D CA -0.234 53.651 54.000 -0.192 0.000 0.913 112 D CB -0.498 40.224 40.800 -0.130 0.000 1.108 112 D HN 0.202 nan 8.370 nan 0.000 0.468 113 F N 0.179 120.124 119.950 -0.007 0.000 2.459 113 F HA 0.256 4.782 4.527 -0.001 0.000 0.346 113 F C 1.806 177.589 175.800 -0.027 0.000 1.128 113 F CA -0.649 57.343 58.000 -0.015 0.000 1.268 113 F CB 0.702 39.699 39.000 -0.005 0.000 1.161 113 F HN 0.094 nan 8.300 nan 0.000 0.583 114 A N 3.083 126.008 122.820 0.176 0.000 1.930 114 A HA 0.114 4.434 4.320 -0.001 0.000 0.217 114 A C 0.451 178.023 177.584 -0.021 0.000 1.175 114 A CA 1.085 53.148 52.037 0.044 0.000 0.627 114 A CB -0.437 18.561 19.000 -0.003 0.000 0.815 114 A HN 0.573 nan 8.150 nan 0.000 0.443 115 L N -0.100 121.079 121.223 -0.073 0.000 2.439 115 L HA 0.464 4.803 4.340 -0.001 0.000 0.270 115 L C -0.819 176.007 176.870 -0.074 0.000 0.972 115 L CA -0.646 54.016 54.840 -0.297 0.000 0.836 115 L CB 1.966 43.514 42.059 -0.853 0.000 1.255 115 L HN 0.576 nan 8.230 nan 0.000 0.404 116 Q N 3.239 123.169 119.800 0.217 0.000 2.482 116 Q HA 0.777 5.117 4.340 -0.001 0.000 0.286 116 Q C -1.682 174.533 176.000 0.358 0.000 1.007 116 Q CA -0.967 55.005 55.803 0.282 0.000 0.801 116 Q CB 2.981 31.851 28.738 0.221 0.000 1.455 116 Q HN 0.534 nan 8.270 nan 0.000 0.398 117 I N 1.383 122.082 120.570 0.216 0.000 2.498 117 I HA 0.543 4.713 4.170 -0.001 0.000 0.290 117 I C -1.059 175.048 176.117 -0.017 0.000 1.032 117 I CA -1.279 60.079 61.300 0.097 0.000 1.073 117 I CB 2.362 40.415 38.000 0.088 0.000 1.251 117 I HN 0.432 nan 8.210 nan 0.000 0.426 118 V N 7.124 127.010 119.914 -0.046 0.000 2.483 118 V HA 0.399 4.519 4.120 -0.001 0.000 0.297 118 V C -2.363 173.701 176.094 -0.050 0.000 1.027 118 V CA -1.698 60.528 62.300 -0.123 0.000 0.855 118 V CB 1.933 33.699 31.823 -0.095 0.000 0.995 118 V HN 0.543 nan 8.190 nan 0.000 0.424 119 P HA 0.340 nan 4.420 nan 0.000 0.281 119 P C -0.801 176.592 177.300 0.156 0.000 1.252 119 P CA -0.123 63.010 63.100 0.056 0.000 0.778 119 P CB 0.875 32.611 31.700 0.060 0.000 0.895 120 F N 3.743 123.649 119.950 -0.074 0.000 2.470 120 F HA 0.147 4.674 4.527 -0.001 0.000 0.383 120 F C 0.828 176.537 175.800 -0.151 0.000 1.510 120 F CA -0.540 57.369 58.000 -0.152 0.000 1.085 120 F CB -0.074 38.795 39.000 -0.218 0.000 1.466 120 F HN 0.177 nan 8.300 nan 0.000 0.517 121 N N -0.702 117.924 118.700 -0.123 0.000 2.325 121 N HA 0.034 4.774 4.740 -0.001 0.000 0.182 121 N C -0.298 175.081 175.510 -0.218 0.000 1.088 121 N CA 0.297 53.257 53.050 -0.150 0.000 0.879 121 N CB 0.255 38.715 38.487 -0.044 0.000 0.983 121 N HN 0.309 nan 8.380 nan 0.000 0.471 122 D N 0.536 120.789 120.400 -0.245 0.000 2.464 122 D HA 0.308 4.948 4.640 -0.001 0.000 0.243 122 D C 0.254 176.342 176.300 -0.352 0.000 1.104 122 D CA -0.466 53.403 54.000 -0.219 0.000 0.883 122 D CB 0.843 41.578 40.800 -0.110 0.000 1.050 122 D HN 0.005 nan 8.370 nan 0.000 0.524 123 R N 2.406 122.638 120.500 -0.448 0.000 2.373 123 R HA 0.058 4.397 4.340 -0.001 0.000 0.221 123 R C 0.124 176.225 176.300 -0.331 0.000 0.893 123 R CA -0.491 55.180 56.100 -0.715 0.000 1.049 123 R CB 0.452 30.148 30.300 -1.008 0.000 1.119 123 R HN 0.407 nan 8.270 nan 0.000 0.535 124 Y N 2.978 123.124 120.300 -0.257 0.000 2.729 124 Y HA -0.188 4.361 4.550 -0.001 0.000 0.331 124 Y C 0.647 176.480 175.900 -0.112 0.000 1.208 124 Y CA 0.816 58.822 58.100 -0.157 0.000 1.521 124 Y CB -0.050 38.338 38.460 -0.119 0.000 1.233 124 Y HN 0.238 nan 8.280 nan 0.000 0.539 125 N N 2.488 120.764 118.700 -0.707 0.000 2.741 125 N HA -0.276 4.464 4.740 -0.001 0.000 0.251 125 N C -1.028 174.354 175.510 -0.214 0.000 1.112 125 N CA 1.132 53.870 53.050 -0.520 0.000 0.750 125 N CB -0.342 37.808 38.487 -0.562 0.000 1.119 125 N HN 0.703 nan 8.380 nan 0.000 0.561 126 R N -0.633 119.780 120.500 -0.145 0.000 2.832 126 R HA 0.660 5.000 4.340 -0.001 0.000 0.271 126 R C -0.139 176.217 176.300 0.094 0.000 0.996 126 R CA -0.208 55.889 56.100 -0.005 0.000 0.977 126 R CB 1.715 32.050 30.300 0.057 0.000 1.168 126 R HN 0.216 nan 8.270 nan 0.000 0.482 127 T N -1.622 112.989 114.554 0.095 0.000 2.916 127 T HA 0.639 4.989 4.350 -0.001 0.000 0.292 127 T C -0.398 174.172 174.700 -0.217 0.000 1.064 127 T CA -0.772 61.337 62.100 0.016 0.000 1.011 127 T CB 1.362 70.178 68.868 -0.088 0.000 1.152 127 T HN 0.429 nan 8.240 nan 0.000 0.510 128 I N 2.099 122.382 120.570 -0.477 0.000 2.530 128 I HA 0.473 4.642 4.170 -0.001 0.000 0.297 128 I C -2.400 173.562 176.117 -0.259 0.000 1.011 128 I CA -3.011 57.937 61.300 -0.586 0.000 1.107 128 I CB 2.731 40.093 38.000 -1.064 0.000 1.285 128 I HN 0.497 nan 8.210 nan 0.000 0.436 129 P HA 0.098 nan 4.420 nan 0.000 0.276 129 P C -1.090 176.244 177.300 0.057 0.000 1.253 129 P CA 0.013 63.100 63.100 -0.021 0.000 0.766 129 P CB 0.905 32.600 31.700 -0.009 0.000 0.845 130 V N 3.887 123.905 119.914 0.175 0.000 2.407 130 V HA 0.497 4.617 4.120 -0.001 0.000 0.291 130 V C 0.666 176.996 176.094 0.393 0.000 1.018 130 V CA -0.827 61.662 62.300 0.315 0.000 0.842 130 V CB 1.299 33.388 31.823 0.444 0.000 0.996 130 V HN 0.676 nan 8.190 nan 0.000 0.426 131 A N 4.031 126.967 122.820 0.193 0.000 2.287 131 A HA 0.432 4.751 4.320 -0.001 0.000 0.273 131 A C 1.425 178.877 177.584 -0.220 0.000 1.091 131 A CA -0.088 51.971 52.037 0.037 0.000 0.817 131 A CB 0.368 19.356 19.000 -0.020 0.000 1.069 131 A HN 0.927 nan 8.150 nan 0.000 0.492 132 K N -0.289 119.639 120.400 -0.786 0.000 2.059 132 K HA -0.203 4.117 4.320 -0.001 0.000 0.212 132 K C 0.492 176.665 176.600 -0.711 0.000 1.050 132 K CA 2.041 57.537 56.287 -1.319 0.000 0.927 132 K CB -0.226 31.474 32.500 -1.333 0.000 0.714 132 K HN 0.818 nan 8.250 nan 0.000 0.447 133 H N 0.527 119.463 119.070 -0.223 0.000 2.524 133 H HA 0.154 4.710 4.556 -0.001 0.000 0.299 133 H C -0.649 174.625 175.328 -0.090 0.000 1.074 133 H CA -0.331 55.651 56.048 -0.110 0.000 1.115 133 H CB -0.038 29.677 29.762 -0.078 0.000 1.522 133 H HN 0.181 nan 8.280 nan 0.000 0.543 134 D N 1.482 121.855 120.400 -0.046 0.000 2.401 134 D HA 0.112 4.752 4.640 -0.001 0.000 0.254 134 D C 0.386 176.519 176.300 -0.278 0.000 1.192 134 D CA 0.261 54.150 54.000 -0.185 0.000 0.885 134 D CB 0.978 41.653 40.800 -0.210 0.000 1.147 134 D HN 0.246 nan 8.370 nan 0.000 0.478 135 I N 3.109 123.468 120.570 -0.352 0.000 2.412 135 I HA 0.298 4.467 4.170 -0.001 0.000 0.296 135 I C -0.182 175.635 176.117 -0.499 0.000 0.987 135 I CA -0.737 60.402 61.300 -0.268 0.000 1.180 135 I CB 1.061 38.984 38.000 -0.127 0.000 1.340 135 I HN 0.112 nan 8.210 nan 0.000 0.455 136 F N 5.994 125.921 119.950 -0.037 0.000 2.443 136 F HA 0.573 5.100 4.527 -0.001 0.000 0.335 136 F C 0.047 175.784 175.800 -0.105 0.000 1.104 136 F CA -0.584 57.366 58.000 -0.083 0.000 1.013 136 F CB 1.333 40.272 39.000 -0.102 0.000 1.136 136 F HN 0.139 nan 8.300 nan 0.000 0.470 137 I N 3.197 123.786 120.570 0.031 0.000 2.382 137 I HA 0.510 4.680 4.170 -0.001 0.000 0.285 137 I C -0.274 175.818 176.117 -0.042 0.000 1.007 137 I CA -0.649 60.639 61.300 -0.020 0.000 1.142 137 I CB 1.295 39.246 38.000 -0.081 0.000 1.289 137 I HN 0.665 nan 8.210 nan 0.000 0.453 138 A N 4.272 127.063 122.820 -0.047 0.000 2.293 138 A HA 0.755 5.074 4.320 -0.001 0.000 0.302 138 A C 0.696 178.288 177.584 0.014 0.000 1.119 138 A CA -0.041 51.915 52.037 -0.136 0.000 0.823 138 A CB 0.848 19.604 19.000 -0.407 0.000 1.097 138 A HN 0.800 nan 8.150 nan 0.000 0.491 139 T N -0.758 113.762 114.554 -0.056 0.000 3.463 139 T HA 0.557 4.907 4.350 -0.001 0.000 0.203 139 T C 1.011 175.704 174.700 -0.013 0.000 0.955 139 T CA 0.636 62.745 62.100 0.015 0.000 1.230 139 T CB -0.840 68.001 68.868 -0.045 0.000 1.392 139 T HN 1.485 nan 8.240 nan 0.000 0.361 140 A N 2.496 125.120 122.820 -0.327 0.000 2.445 140 A HA 0.418 4.738 4.320 -0.001 0.000 0.242 140 A C 1.390 178.614 177.584 -0.599 0.000 1.075 140 A CA -0.165 51.481 52.037 -0.651 0.000 0.777 140 A CB -0.356 17.703 19.000 -1.569 0.000 1.013 140 A HN 0.807 nan 8.150 nan 0.000 0.493 141 W N 1.734 122.849 121.300 -0.307 0.000 2.325 141 W HA -0.278 4.382 4.660 -0.001 0.000 0.299 141 W C 1.397 177.864 176.519 -0.088 0.000 1.215 141 W CA 1.629 58.933 57.345 -0.070 0.000 1.244 141 W CB -1.081 28.386 29.460 0.011 0.000 1.140 141 W HN 0.932 nan 8.180 nan 0.000 0.523 142 W N 3.285 124.037 121.300 -0.914 0.000 2.425 142 W HA -0.061 4.599 4.660 -0.001 0.000 0.277 142 W C 2.496 178.791 176.519 -0.374 0.000 1.231 142 W CA 2.742 59.567 57.345 -0.866 0.000 1.248 142 W CB -1.583 27.144 29.460 -1.221 0.000 1.117 142 W HN -0.089 nan 8.180 nan 0.000 0.568 143 T N -0.979 113.194 114.554 -0.634 0.000 2.821 143 T HA -0.056 4.294 4.350 -0.001 0.000 0.267 143 T C 1.970 176.404 174.700 -0.443 0.000 1.046 143 T CA 1.857 63.677 62.100 -0.467 0.000 1.139 143 T CB -0.855 67.747 68.868 -0.443 0.000 0.871 143 T HN 0.275 nan 8.240 nan 0.000 0.454 144 A N 0.029 122.574 122.820 -0.458 0.000 1.930 144 A HA 0.075 4.395 4.320 -0.001 0.000 0.217 144 A C 2.151 179.506 177.584 -0.383 0.000 1.175 144 A CA 1.286 52.964 52.037 -0.600 0.000 0.627 144 A CB -1.226 17.084 19.000 -1.149 0.000 0.815 144 A HN 0.614 nan 8.150 nan 0.000 0.443 145 Y N 0.665 120.808 120.300 -0.261 0.000 2.128 145 Y HA -0.181 4.368 4.550 -0.001 0.000 0.284 145 Y C 2.682 178.447 175.900 -0.225 0.000 1.154 145 Y CA 1.587 59.613 58.100 -0.123 0.000 1.149 145 Y CB -0.405 38.122 38.460 0.112 0.000 0.976 145 Y HN 0.318 nan 8.280 nan 0.000 0.505 146 A N 0.122 122.861 122.820 -0.136 0.000 1.898 146 A HA -0.088 4.232 4.320 -0.001 0.000 0.216 146 A C 2.405 179.666 177.584 -0.539 0.000 1.181 146 A CA 1.740 53.552 52.037 -0.376 0.000 0.620 146 A CB -1.502 16.977 19.000 -0.868 0.000 0.819 146 A HN 0.580 nan 8.150 nan 0.000 0.442 147 A N -0.494 121.965 122.820 -0.602 0.000 1.908 147 A HA -0.254 4.066 4.320 -0.001 0.000 0.218 147 A C 2.094 179.390 177.584 -0.480 0.000 1.181 147 A CA 1.804 53.461 52.037 -0.634 0.000 0.627 147 A CB -0.635 18.076 19.000 -0.482 0.000 0.818 147 A HN 0.661 nan 8.150 nan 0.000 0.445 148 Q N -1.076 118.416 119.800 -0.513 0.000 2.226 148 Q HA -0.131 4.209 4.340 -0.001 0.000 0.204 148 Q C 2.241 178.081 176.000 -0.268 0.000 0.975 148 Q CA 1.487 56.947 55.803 -0.571 0.000 0.866 148 Q CB -0.093 28.082 28.738 -0.938 0.000 0.915 148 Q HN 0.626 nan 8.270 nan 0.000 0.440 149 R N -0.079 120.267 120.500 -0.257 0.000 2.127 149 R HA 0.048 4.387 4.340 -0.001 0.000 0.217 149 R C 2.047 178.333 176.300 -0.023 0.000 1.074 149 R CA 0.699 56.733 56.100 -0.109 0.000 0.991 149 R CB 0.032 30.268 30.300 -0.105 0.000 0.895 149 R HN 0.206 nan 8.270 nan 0.000 0.450 150 I N -0.130 120.359 120.570 -0.134 0.000 2.179 150 I HA -0.266 3.903 4.170 -0.001 0.000 0.242 150 I C 2.034 178.255 176.117 0.173 0.000 1.088 150 I CA 1.092 62.362 61.300 -0.050 0.000 1.357 150 I CB -0.288 37.457 38.000 -0.425 0.000 1.051 150 I HN -0.034 nan 8.210 nan 0.000 0.409 151 V N -0.053 119.901 119.914 0.068 0.000 2.324 151 V HA -0.342 3.777 4.120 -0.001 0.000 0.250 151 V C 2.614 178.828 176.094 0.201 0.000 1.060 151 V CA 2.343 64.753 62.300 0.184 0.000 1.042 151 V CB -0.497 31.422 31.823 0.160 0.000 0.650 151 V HN 0.415 nan 8.190 nan 0.000 0.450 152 S N -1.894 113.912 115.700 0.176 0.000 2.368 152 S HA -0.230 4.240 4.470 -0.001 0.000 0.224 152 S C 1.565 176.262 174.600 0.162 0.000 1.029 152 S CA 1.647 59.940 58.200 0.155 0.000 0.988 152 S CB -0.399 62.882 63.200 0.135 0.000 0.838 152 S HN 0.767 nan 8.310 nan 0.000 0.462 153 W N 2.101 123.421 121.300 0.033 0.000 2.358 153 W HA -0.154 4.506 4.660 -0.001 0.000 0.303 153 W C 2.311 178.857 176.519 0.046 0.000 1.208 153 W CA 1.806 59.167 57.345 0.026 0.000 1.274 153 W CB -0.615 28.856 29.460 0.018 0.000 1.138 153 W HN 0.331 nan 8.180 nan 0.000 0.515 154 Q N 0.065 119.983 119.800 0.197 0.000 2.020 154 Q HA -0.267 4.073 4.340 -0.001 0.000 0.202 154 Q C 2.503 178.482 176.000 -0.036 0.000 0.982 154 Q CA 2.372 58.197 55.803 0.037 0.000 0.838 154 Q CB -0.755 28.231 28.738 0.413 0.000 0.899 154 Q HN 0.296 nan 8.270 nan 0.000 0.423 155 S N 0.382 116.106 115.700 0.041 0.000 2.372 155 S HA -0.218 4.252 4.470 -0.001 0.000 0.227 155 S C 1.457 176.016 174.600 -0.067 0.000 1.044 155 S CA 1.933 60.144 58.200 0.019 0.000 1.050 155 S CB -0.410 62.820 63.200 0.051 0.000 0.901 155 S HN 0.445 nan 8.310 nan 0.000 0.447 156 D N 0.036 120.353 120.400 -0.138 0.000 2.117 156 D HA -0.028 4.612 4.640 -0.001 0.000 0.198 156 D C 2.103 178.223 176.300 -0.300 0.000 0.982 156 D CA 1.521 55.414 54.000 -0.178 0.000 0.828 156 D CB -0.776 39.931 40.800 -0.155 0.000 0.967 156 D HN 0.451 nan 8.370 nan 0.000 0.464 157 T N -0.240 113.976 114.554 -0.564 0.000 2.777 157 T HA -0.130 4.220 4.350 -0.001 0.000 0.266 157 T C 1.435 175.751 174.700 -0.640 0.000 1.040 157 T CA 0.897 62.527 62.100 -0.783 0.000 1.141 157 T CB -0.223 67.746 68.868 -1.499 0.000 0.868 157 T HN 0.211 nan 8.240 nan 0.000 0.444 158 Y N 0.430 120.550 120.300 -0.300 0.000 2.458 158 Y HA 0.427 4.976 4.550 -0.001 0.000 0.256 158 Y C 1.726 177.547 175.900 -0.132 0.000 1.159 158 Y CA -0.560 57.422 58.100 -0.195 0.000 1.261 158 Y CB -0.043 38.301 38.460 -0.193 0.000 1.119 158 Y HN 0.283 nan 8.280 nan 0.000 0.524 159 G N 1.916 110.707 108.800 -0.015 0.000 2.295 159 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.287 159 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.287 159 G C -0.009 174.903 174.900 0.020 0.000 1.055 159 G CA 0.612 45.707 45.100 -0.009 0.000 0.922 159 G HN 0.512 nan 8.290 nan 0.000 0.503 160 I N -3.383 117.206 120.570 0.033 0.000 2.846 160 I HA 0.824 4.993 4.170 -0.001 0.000 0.307 160 I C -2.351 173.793 176.117 0.045 0.000 1.053 160 I CA -3.515 57.809 61.300 0.040 0.000 1.050 160 I CB 1.822 39.843 38.000 0.035 0.000 1.239 160 I HN -0.129 nan 8.210 nan 0.000 0.439 161 P HA 0.254 nan 4.420 nan 0.000 0.269 161 P C -2.549 174.799 177.300 0.080 0.000 1.209 161 P CA -0.874 62.262 63.100 0.059 0.000 0.776 161 P CB -0.407 31.329 31.700 0.060 0.000 0.876 162 P HA 0.033 nan 4.420 nan 0.000 0.264 162 P C -0.220 177.165 177.300 0.141 0.000 1.193 162 P CA 0.450 63.624 63.100 0.125 0.000 0.763 162 P CB 0.157 31.935 31.700 0.131 0.000 0.810 163 N N 2.664 121.460 118.700 0.161 0.000 2.453 163 N HA 0.062 4.802 4.740 -0.001 0.000 0.253 163 N C 0.237 175.859 175.510 0.185 0.000 1.252 163 N CA 0.038 53.187 53.050 0.165 0.000 0.917 163 N CB 0.513 39.101 38.487 0.168 0.000 1.117 163 N HN 0.301 nan 8.380 nan 0.000 0.442 164 K N 1.354 121.856 120.400 0.171 0.000 2.350 164 K HA 0.260 4.580 4.320 -0.001 0.000 0.279 164 K C 0.117 176.825 176.600 0.180 0.000 1.027 164 K CA 0.051 56.450 56.287 0.187 0.000 0.969 164 K CB 0.726 33.328 32.500 0.171 0.000 0.954 164 K HN 0.402 nan 8.250 nan 0.000 0.474 165 I N 3.134 123.824 120.570 0.200 0.000 2.428 165 I HA 0.140 4.310 4.170 -0.001 0.000 0.296 165 I C -0.419 175.793 176.117 0.159 0.000 0.985 165 I CA -1.062 60.330 61.300 0.152 0.000 1.260 165 I CB 1.113 39.160 38.000 0.078 0.000 1.389 165 I HN 0.316 nan 8.210 nan 0.000 0.484 166 L N 7.500 128.794 121.223 0.119 0.000 2.272 166 L HA 0.368 4.707 4.340 -0.001 0.000 0.289 166 L C -1.272 175.698 176.870 0.168 0.000 1.032 166 L CA -0.185 54.739 54.840 0.140 0.000 0.810 166 L CB 0.657 42.779 42.059 0.105 0.000 1.205 166 L HN 0.366 nan 8.230 nan 0.000 0.422 167 Y N 6.554 126.854 120.300 -0.000 0.000 2.376 167 Y HA 0.463 5.013 4.550 -0.001 0.000 0.326 167 Y C -0.435 175.403 175.900 -0.104 0.000 0.970 167 Y CA -1.848 56.225 58.100 -0.045 0.000 1.248 167 Y CB 0.984 39.425 38.460 -0.030 0.000 1.117 167 Y HN 0.501 nan 8.280 nan 0.000 0.476 168 I N 7.982 128.683 120.570 0.219 0.000 2.278 168 I HA 0.187 4.357 4.170 -0.001 0.000 0.296 168 I C -0.184 175.910 176.117 -0.039 0.000 1.121 168 I CA 0.112 61.471 61.300 0.099 0.000 1.267 168 I CB 0.092 38.208 38.000 0.194 0.000 1.447 168 I HN 0.402 nan 8.210 nan 0.000 0.509 169 I N 6.708 127.071 120.570 -0.345 0.000 2.297 169 I HA 0.137 4.307 4.170 -0.001 0.000 0.291 169 I C 1.035 177.089 176.117 -0.106 0.000 1.033 169 I CA 0.037 61.075 61.300 -0.438 0.000 1.253 169 I CB 0.948 38.369 38.000 -0.965 0.000 1.396 169 I HN 0.632 nan 8.210 nan 0.000 0.476 170 Q N 3.122 122.952 119.800 0.049 0.000 2.350 170 Q HA 0.218 4.557 4.340 -0.001 0.000 0.225 170 Q C -0.243 175.844 176.000 0.145 0.000 0.878 170 Q CA 0.253 56.144 55.803 0.147 0.000 0.935 170 Q CB 1.211 30.070 28.738 0.201 0.000 1.099 170 Q HN 0.612 nan 8.270 nan 0.000 0.527 171 D N -1.007 119.496 120.400 0.171 0.000 2.639 171 D HA 0.144 4.783 4.640 -0.001 0.000 0.271 171 D C -1.679 174.791 176.300 0.282 0.000 1.254 171 D CA -0.789 53.335 54.000 0.206 0.000 0.810 171 D CB 1.282 42.224 40.800 0.237 0.000 1.351 171 D HN -0.064 nan 8.370 nan 0.000 0.427 172 F N 2.212 122.251 119.950 0.149 0.000 2.556 172 F HA 0.116 4.643 4.527 -0.001 0.000 0.344 172 F C 1.603 177.309 175.800 -0.155 0.000 1.255 172 F CA 0.230 58.315 58.000 0.142 0.000 1.091 172 F CB 0.228 39.238 39.000 0.017 0.000 1.325 172 F HN 0.258 nan 8.300 nan 0.000 0.627 173 E N 4.337 124.281 120.200 -0.427 0.000 2.268 173 E HA -0.142 4.207 4.350 -0.001 0.000 0.195 173 E C -0.926 175.181 176.600 -0.821 0.000 0.995 173 E CA 0.542 56.379 56.400 -0.938 0.000 0.836 173 E CB -0.749 28.746 29.700 -0.342 0.000 0.763 173 E HN 0.577 nan 8.360 nan 0.000 0.491 174 P HA -0.116 nan 4.420 nan 0.000 0.222 174 P C 1.343 178.457 177.300 -0.310 0.000 1.147 174 P CA 1.319 63.895 63.100 -0.873 0.000 0.790 174 P CB -0.177 30.495 31.700 -1.712 0.000 0.780 175 G N -1.519 107.152 108.800 -0.215 0.000 2.559 175 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.216 175 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.216 175 G C 1.058 176.091 174.900 0.222 0.000 1.126 175 G CA -0.107 45.091 45.100 0.163 0.000 0.778 175 G HN 0.292 nan 8.290 nan 0.000 0.543 176 F N -0.831 119.041 119.950 -0.129 0.000 2.802 176 F HA 0.229 4.755 4.527 -0.001 0.000 0.300 176 F C 0.197 175.634 175.800 -0.605 0.000 1.168 176 F CA -0.371 57.398 58.000 -0.385 0.000 1.433 176 F CB 0.018 38.697 39.000 -0.536 0.000 1.115 176 F HN 0.053 nan 8.300 nan 0.000 0.582 177 Y N -0.237 120.238 120.300 0.293 0.000 2.553 177 Y HA 0.235 4.784 4.550 -0.001 0.000 0.347 177 Y C 0.008 176.047 175.900 0.231 0.000 1.019 177 Y CA -1.906 56.340 58.100 0.243 0.000 1.032 177 Y CB 0.829 39.429 38.460 0.234 0.000 1.284 177 Y HN -0.120 nan 8.280 nan 0.000 0.466 178 Q N 0.830 120.802 119.800 0.288 0.000 2.474 178 Q HA 0.041 4.381 4.340 -0.001 0.000 0.256 178 Q C -0.842 175.274 176.000 0.192 0.000 1.048 178 Q CA -0.513 55.367 55.803 0.128 0.000 0.922 178 Q CB 0.676 29.462 28.738 0.080 0.000 1.288 178 Q HN 0.615 nan 8.270 nan 0.000 0.484 179 W N 2.271 123.505 121.300 -0.110 0.000 2.476 179 W HA 0.085 4.744 4.660 -0.001 0.000 0.338 179 W C 0.143 176.619 176.519 -0.071 0.000 1.328 179 W CA 0.850 58.030 57.345 -0.274 0.000 1.300 179 W CB -0.870 28.415 29.460 -0.292 0.000 1.252 179 W HN 0.871 nan 8.180 nan 0.000 0.568 180 S N -0.052 115.771 115.700 0.205 0.000 2.656 180 S HA 0.246 4.715 4.470 -0.001 0.000 0.265 180 S C 0.605 175.246 174.600 0.069 0.000 1.110 180 S CA -0.309 57.964 58.200 0.122 0.000 0.821 180 S CB 0.750 64.026 63.200 0.128 0.000 1.099 180 S HN 0.105 nan 8.310 nan 0.000 0.471 181 S N 0.815 116.518 115.700 0.005 0.000 2.359 181 S HA -0.209 4.261 4.470 -0.001 0.000 0.223 181 S C 1.814 176.326 174.600 -0.146 0.000 1.039 181 S CA 2.289 60.462 58.200 -0.044 0.000 1.042 181 S CB -0.745 62.429 63.200 -0.044 0.000 0.915 181 S HN 0.712 nan 8.310 nan 0.000 0.439 182 Q N -0.197 119.448 119.800 -0.258 0.000 2.124 182 Q HA -0.073 4.267 4.340 -0.001 0.000 0.202 182 Q C 1.862 177.429 176.000 -0.722 0.000 0.977 182 Q CA 1.439 56.868 55.803 -0.624 0.000 0.850 182 Q CB -0.548 27.554 28.738 -1.060 0.000 0.901 182 Q HN 0.680 nan 8.270 nan 0.000 0.429 183 Y N 0.534 120.585 120.300 -0.415 0.000 2.081 183 Y HA -0.285 4.265 4.550 -0.001 0.000 0.280 183 Y C 2.024 177.781 175.900 -0.238 0.000 1.163 183 Y CA 1.889 59.886 58.100 -0.171 0.000 1.135 183 Y CB -0.295 38.245 38.460 0.133 0.000 0.970 183 Y HN 0.075 nan 8.280 nan 0.000 0.498 184 V N -1.903 118.054 119.914 0.072 0.000 2.591 184 V HA -0.182 3.938 4.120 -0.001 0.000 0.249 184 V C 2.142 178.144 176.094 -0.153 0.000 1.053 184 V CA 1.692 64.008 62.300 0.027 0.000 1.068 184 V CB -1.051 30.820 31.823 0.082 0.000 0.689 184 V HN 0.433 nan 8.190 nan 0.000 0.462 185 L N 0.899 121.950 121.223 -0.285 0.000 2.093 185 L HA 0.002 4.342 4.340 -0.001 0.000 0.208 185 L C 3.023 179.540 176.870 -0.589 0.000 1.085 185 L CA 1.589 56.246 54.840 -0.305 0.000 0.755 185 L CB -0.864 41.002 42.059 -0.321 0.000 0.904 185 L HN 0.397 nan 8.230 nan 0.000 0.435 186 A N -0.343 121.724 122.820 -1.255 0.000 1.898 186 A HA -0.242 4.078 4.320 -0.001 0.000 0.216 186 A C 2.286 179.374 177.584 -0.826 0.000 1.181 186 A CA 1.689 52.919 52.037 -1.345 0.000 0.620 186 A CB -0.497 17.454 19.000 -1.749 0.000 0.819 186 A HN 0.433 nan 8.150 nan 0.000 0.442 187 E N 0.388 120.191 120.200 -0.661 0.000 2.153 187 E HA -0.170 4.180 4.350 -0.001 0.000 0.194 187 E C 2.165 178.633 176.600 -0.221 0.000 0.988 187 E CA 1.291 57.444 56.400 -0.411 0.000 0.811 187 E CB -0.097 29.542 29.700 -0.102 0.000 0.746 187 E HN 0.757 nan 8.360 nan 0.000 0.466 188 S N -0.031 115.588 115.700 -0.134 0.000 2.419 188 S HA -0.182 4.287 4.470 -0.001 0.000 0.235 188 S C 2.137 176.755 174.600 0.031 0.000 1.019 188 S CA 1.718 59.929 58.200 0.018 0.000 0.982 188 S CB -0.904 62.348 63.200 0.087 0.000 0.789 188 S HN 0.403 nan 8.310 nan 0.000 0.490 189 T N -1.785 112.725 114.554 -0.074 0.000 2.962 189 T HA -0.040 4.310 4.350 -0.001 0.000 0.270 189 T C 1.352 176.185 174.700 0.222 0.000 1.088 189 T CA 0.783 62.889 62.100 0.009 0.000 1.127 189 T CB -0.697 68.184 68.868 0.022 0.000 0.883 189 T HN 0.522 nan 8.240 nan 0.000 0.493 190 Y N 1.323 121.778 120.300 0.258 0.000 2.517 190 Y HA 0.436 4.985 4.550 -0.001 0.000 0.281 190 Y C 2.214 178.169 175.900 0.092 0.000 1.125 190 Y CA -0.619 57.603 58.100 0.203 0.000 1.283 190 Y CB -0.055 38.303 38.460 -0.171 0.000 1.042 190 Y HN 0.257 nan 8.280 nan 0.000 0.547 191 K N -0.405 120.161 120.400 0.277 0.000 2.374 191 K HA 0.002 4.322 4.320 -0.001 0.000 0.196 191 K C -0.261 176.445 176.600 0.177 0.000 1.023 191 K CA -0.248 56.175 56.287 0.226 0.000 1.103 191 K CB -0.029 32.600 32.500 0.216 0.000 0.848 191 K HN 0.144 nan 8.250 nan 0.000 0.528 192 Y N 2.082 122.430 120.300 0.080 0.000 2.620 192 Y HA -0.113 4.437 4.550 -0.001 0.000 0.330 192 Y C 0.943 176.874 175.900 0.052 0.000 1.186 192 Y CA 0.283 58.416 58.100 0.055 0.000 1.467 192 Y CB 0.580 39.078 38.460 0.064 0.000 1.262 192 Y HN -0.153 nan 8.280 nan 0.000 0.550 193 R N 4.078 124.296 120.500 -0.470 0.000 2.290 193 R HA 0.192 4.532 4.340 -0.001 0.000 0.197 193 R C 0.787 176.793 176.300 -0.489 0.000 0.913 193 R CA 0.532 56.416 56.100 -0.360 0.000 1.040 193 R CB -0.253 29.929 30.300 -0.196 0.000 0.992 193 R HN 0.868 nan 8.270 nan 0.000 0.500 194 G N 2.155 110.307 108.800 -1.079 0.000 2.616 194 G HA2 0.287 4.246 3.960 -0.001 0.000 0.268 194 G HA3 0.287 4.246 3.960 -0.001 0.000 0.268 194 G C -2.474 172.332 174.900 -0.157 0.000 1.213 194 G CA -0.916 43.823 45.100 -0.602 0.000 0.926 194 G HN -0.064 nan 8.290 nan 0.000 0.523 195 P HA 0.187 nan 4.420 nan 0.000 0.271 195 P C -0.695 176.801 177.300 0.327 0.000 1.226 195 P CA 0.284 63.501 63.100 0.195 0.000 0.765 195 P CB 0.808 32.607 31.700 0.165 0.000 0.835 196 Q N 2.997 123.002 119.800 0.341 0.000 2.280 196 Q HA 0.413 4.753 4.340 -0.001 0.000 0.259 196 Q C -1.501 174.725 176.000 0.376 0.000 0.964 196 Q CA -0.429 55.620 55.803 0.409 0.000 0.844 196 Q CB 1.284 30.375 28.738 0.588 0.000 1.334 196 Q HN 0.339 nan 8.270 nan 0.000 0.423 197 I N 2.979 123.720 120.570 0.283 0.000 2.304 197 I HA 0.497 4.666 4.170 -0.001 0.000 0.291 197 I C 0.093 176.252 176.117 0.069 0.000 1.018 197 I CA -0.549 60.884 61.300 0.222 0.000 1.260 197 I CB 1.509 39.665 38.000 0.259 0.000 1.390 197 I HN 0.636 nan 8.210 nan 0.000 0.475 198 A N 7.025 129.724 122.820 -0.202 0.000 2.320 198 A HA 0.600 4.919 4.320 -0.001 0.000 0.287 198 A C -0.334 176.940 177.584 -0.515 0.000 1.181 198 A CA -0.364 51.227 52.037 -0.742 0.000 0.831 198 A CB 0.555 18.474 19.000 -1.801 0.000 1.102 198 A HN 0.494 nan 8.150 nan 0.000 0.513 199 V N 3.866 123.516 119.914 -0.440 0.000 2.334 199 V HA 0.348 4.467 4.120 -0.001 0.000 0.281 199 V C -0.849 175.078 176.094 -0.278 0.000 1.016 199 V CA -0.195 62.002 62.300 -0.172 0.000 0.832 199 V CB 0.357 32.275 31.823 0.157 0.000 0.999 199 V HN 0.701 nan 8.190 nan 0.000 0.439 200 F N 2.844 122.743 119.950 -0.085 0.000 2.394 200 F HA 0.384 4.911 4.527 -0.001 0.000 0.340 200 F C 0.949 176.510 175.800 -0.399 0.000 1.105 200 F CA -0.562 57.307 58.000 -0.218 0.000 1.124 200 F CB 0.867 39.714 39.000 -0.254 0.000 1.145 200 F HN 0.390 nan 8.300 nan 0.000 0.505 201 N N 3.140 121.730 118.700 -0.184 0.000 2.406 201 N HA 0.151 4.890 4.740 -0.001 0.000 0.269 201 N C -0.573 174.839 175.510 -0.164 0.000 1.210 201 N CA 0.676 53.435 53.050 -0.484 0.000 0.966 201 N CB -0.059 38.508 38.487 0.132 0.000 1.293 201 N HN 0.820 nan 8.380 nan 0.000 0.491 202 S N 1.330 116.844 115.700 -0.310 0.000 3.054 202 S HA -0.120 4.349 4.470 -0.001 0.000 0.850 202 S C 0.700 175.196 174.600 -0.173 0.000 0.982 202 S CA 0.232 58.345 58.200 -0.144 0.000 1.324 202 S CB -0.825 62.226 63.200 -0.248 0.000 0.940 202 S HN 0.667 nan 8.310 nan 0.000 0.242 203 E N 1.395 121.402 120.200 -0.322 0.000 2.072 203 E HA -0.068 4.282 4.350 -0.001 0.000 0.191 203 E C 1.946 178.295 176.600 -0.420 0.000 0.985 203 E CA 1.388 57.344 56.400 -0.741 0.000 0.801 203 E CB -0.211 28.880 29.700 -1.015 0.000 0.750 203 E HN 0.653 nan 8.360 nan 0.000 0.452 204 L N 0.670 121.774 121.223 -0.198 0.000 2.081 204 L HA -0.245 4.095 4.340 -0.001 0.000 0.212 204 L C 2.659 179.474 176.870 -0.092 0.000 1.080 204 L CA 0.782 55.566 54.840 -0.094 0.000 0.754 204 L CB -0.351 41.690 42.059 -0.030 0.000 0.893 204 L HN 0.284 nan 8.230 nan 0.000 0.433 205 L N 0.017 121.167 121.223 -0.120 0.000 2.072 205 L HA -0.204 4.136 4.340 -0.001 0.000 0.205 205 L C 2.580 179.294 176.870 -0.260 0.000 1.079 205 L CA 1.698 56.516 54.840 -0.038 0.000 0.752 205 L CB -0.496 41.594 42.059 0.052 0.000 0.906 205 L HN 0.113 nan 8.230 nan 0.000 0.436 206 K N -0.798 119.201 120.400 -0.669 0.000 2.044 206 K HA -0.271 4.049 4.320 -0.001 0.000 0.210 206 K C 2.104 178.397 176.600 -0.511 0.000 1.049 206 K CA 2.169 57.754 56.287 -1.170 0.000 0.927 206 K CB -0.178 31.856 32.500 -0.777 0.000 0.713 206 K HN 0.497 nan 8.250 nan 0.000 0.443 207 Q N -0.995 118.631 119.800 -0.290 0.000 2.167 207 Q HA -0.187 4.153 4.340 -0.001 0.000 0.202 207 Q C 1.896 177.870 176.000 -0.044 0.000 0.970 207 Q CA 1.579 57.292 55.803 -0.149 0.000 0.855 207 Q CB -0.157 28.501 28.738 -0.133 0.000 0.911 207 Q HN 0.442 nan 8.270 nan 0.000 0.438 208 Y N -0.058 120.184 120.300 -0.097 0.000 2.181 208 Y HA -0.262 4.287 4.550 -0.001 0.000 0.288 208 Y C 1.589 177.453 175.900 -0.060 0.000 1.146 208 Y CA 1.446 59.508 58.100 -0.064 0.000 1.164 208 Y CB -0.142 38.306 38.460 -0.020 0.000 0.982 208 Y HN 0.010 nan 8.280 nan 0.000 0.515 209 F N 0.877 120.797 119.950 -0.050 0.000 2.134 209 F HA -0.251 4.276 4.527 -0.001 0.000 0.299 209 F C 2.168 177.979 175.800 0.017 0.000 1.097 209 F CA 1.745 59.783 58.000 0.063 0.000 1.264 209 F CB -0.812 38.240 39.000 0.087 0.000 1.001 209 F HN 0.136 nan 8.300 nan 0.000 0.479 210 N N 0.308 119.065 118.700 0.094 0.000 2.120 210 N HA -0.168 4.571 4.740 -0.001 0.000 0.188 210 N C 1.474 176.930 175.510 -0.090 0.000 1.024 210 N CA 1.277 54.340 53.050 0.022 0.000 0.852 210 N CB -0.766 37.711 38.487 -0.017 0.000 1.003 210 N HN 0.234 nan 8.380 nan 0.000 0.424 211 N N 0.926 119.529 118.700 -0.160 0.000 2.223 211 N HA -0.083 4.657 4.740 -0.001 0.000 0.185 211 N C 1.192 176.519 175.510 -0.304 0.000 1.016 211 N CA 0.797 53.717 53.050 -0.217 0.000 0.863 211 N CB -0.037 38.312 38.487 -0.231 0.000 0.983 211 N HN 0.180 nan 8.380 nan 0.000 0.429 212 K N -0.307 119.835 120.400 -0.429 0.000 2.418 212 K HA 0.150 4.470 4.320 -0.001 0.000 0.195 212 K C 1.027 177.263 176.600 -0.606 0.000 1.035 212 K CA 0.457 56.404 56.287 -0.565 0.000 1.003 212 K CB -0.225 31.822 32.500 -0.755 0.000 0.793 212 K HN 0.274 nan 8.250 nan 0.000 0.494 213 G N 1.008 109.561 108.800 -0.412 0.000 2.130 213 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.216 213 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.216 213 G C -0.465 174.283 174.900 -0.254 0.000 0.999 213 G CA -0.356 44.574 45.100 -0.283 0.000 0.686 213 G HN 0.142 nan 8.290 nan 0.000 0.515 214 Y N 0.778 121.097 120.300 0.032 0.000 2.411 214 Y HA 0.472 5.021 4.550 -0.001 0.000 0.333 214 Y C 0.862 176.739 175.900 -0.039 0.000 1.186 214 Y CA -0.565 57.550 58.100 0.026 0.000 1.381 214 Y CB 0.573 39.163 38.460 0.217 0.000 1.273 214 Y HN 0.130 nan 8.280 nan 0.000 0.546 215 N N 2.456 121.100 118.700 -0.093 0.000 2.321 215 N HA 0.496 5.235 4.740 -0.001 0.000 0.299 215 N C -1.491 173.785 175.510 -0.390 0.000 1.048 215 N CA -0.646 52.347 53.050 -0.096 0.000 0.836 215 N CB 1.309 39.783 38.487 -0.022 0.000 1.269 215 N HN 0.370 nan 8.380 nan 0.000 0.486 216 F N -0.938 119.143 119.950 0.218 0.000 2.603 216 F HA 0.334 4.860 4.527 -0.001 0.000 0.317 216 F C 1.750 177.638 175.800 0.146 0.000 1.066 216 F CA -0.811 57.311 58.000 0.203 0.000 0.941 216 F CB 1.323 40.447 39.000 0.206 0.000 1.291 216 F HN 0.287 nan 8.300 nan 0.000 0.472 217 T N -1.088 113.662 114.554 0.327 0.000 2.720 217 T HA -0.082 4.268 4.350 -0.001 0.000 0.268 217 T C -0.095 174.719 174.700 0.189 0.000 1.037 217 T CA 1.308 63.537 62.100 0.215 0.000 1.144 217 T CB -0.164 68.823 68.868 0.197 0.000 0.864 217 T HN 0.437 nan 8.240 nan 0.000 0.444 218 D N 0.233 120.757 120.400 0.206 0.000 2.645 218 D HA 0.455 5.094 4.640 -0.001 0.000 0.228 218 D C -0.902 175.407 176.300 0.015 0.000 1.148 218 D CA -0.469 53.578 54.000 0.078 0.000 0.860 218 D CB 2.424 43.284 40.800 0.100 0.000 1.548 218 D HN 0.195 nan 8.370 nan 0.000 0.460 219 E N 0.596 120.680 120.200 -0.194 0.000 2.234 219 E HA 0.468 4.817 4.350 -0.001 0.000 0.266 219 E C -1.314 175.000 176.600 -0.478 0.000 0.877 219 E CA -0.606 55.711 56.400 -0.139 0.000 0.758 219 E CB 2.046 31.826 29.700 0.133 0.000 1.170 219 E HN 0.302 nan 8.360 nan 0.000 0.415 220 Y N 1.170 121.450 120.300 -0.033 0.000 2.609 220 Y HA 0.575 5.124 4.550 -0.001 0.000 0.342 220 Y C -0.551 175.325 175.900 -0.041 0.000 1.058 220 Y CA -1.123 56.836 58.100 -0.235 0.000 1.055 220 Y CB 1.475 39.506 38.460 -0.715 0.000 1.292 220 Y HN 0.472 nan 8.280 nan 0.000 0.476 221 F N 0.182 120.101 119.950 -0.051 0.000 2.613 221 F HA 0.855 5.382 4.527 -0.001 0.000 0.310 221 F C -1.792 174.081 175.800 0.120 0.000 1.085 221 F CA -1.969 56.030 58.000 -0.003 0.000 0.945 221 F CB 1.314 40.295 39.000 -0.030 0.000 1.298 221 F HN 0.272 nan 8.300 nan 0.000 0.455 222 F N -0.179 119.949 119.950 0.296 0.000 2.546 222 F HA 0.720 5.246 4.527 -0.001 0.000 0.320 222 F C -0.743 175.227 175.800 0.282 0.000 1.076 222 F CA -1.055 57.083 58.000 0.230 0.000 0.928 222 F CB 1.409 40.530 39.000 0.201 0.000 1.189 222 F HN 0.493 nan 8.300 nan 0.000 0.465 223 Q N 1.726 121.705 119.800 0.297 0.000 2.214 223 Q HA 0.430 4.770 4.340 -0.001 0.000 0.251 223 Q C -2.563 173.685 176.000 0.413 0.000 0.936 223 Q CA -1.923 53.999 55.803 0.197 0.000 0.894 223 Q CB 1.571 30.233 28.738 -0.126 0.000 1.252 223 Q HN 0.429 nan 8.270 nan 0.000 0.448 224 P HA 0.008 nan 4.420 nan 0.000 0.262 224 P C -0.648 177.091 177.300 0.732 0.000 1.182 224 P CA 0.518 64.075 63.100 0.761 0.000 0.761 224 P CB 0.443 32.647 31.700 0.840 0.000 0.795 225 K N 3.792 124.448 120.400 0.427 0.000 2.426 225 K HA 0.375 4.694 4.320 -0.001 0.000 0.254 225 K C -0.184 176.262 176.600 -0.256 0.000 0.936 225 K CA -1.058 55.258 56.287 0.049 0.000 0.801 225 K CB 1.469 33.985 32.500 0.026 0.000 1.139 225 K HN 0.406 nan 8.250 nan 0.000 0.424 226 I N 4.085 124.103 120.570 -0.920 0.000 2.826 226 I HA -0.144 4.026 4.170 -0.001 0.000 0.295 226 I C 0.586 176.554 176.117 -0.247 0.000 1.213 226 I CA 0.415 61.270 61.300 -0.741 0.000 1.436 226 I CB 0.233 37.740 38.000 -0.822 0.000 1.348 226 I HN 0.706 nan 8.210 nan 0.000 0.570 227 N N 5.033 123.681 118.700 -0.086 0.000 2.356 227 N HA -0.085 4.655 4.740 -0.001 0.000 0.252 227 N C 0.689 176.196 175.510 -0.004 0.000 1.241 227 N CA 0.630 53.672 53.050 -0.013 0.000 0.861 227 N CB 1.169 39.690 38.487 0.058 0.000 1.075 227 N HN 0.664 nan 8.380 nan 0.000 0.461 228 T N 2.490 117.045 114.554 0.002 0.000 2.915 228 T HA -0.074 4.276 4.350 -0.001 0.000 0.269 228 T C 1.526 176.253 174.700 0.046 0.000 1.071 228 T CA 1.416 63.518 62.100 0.004 0.000 1.132 228 T CB 0.004 68.870 68.868 -0.003 0.000 0.878 228 T HN 0.596 nan 8.240 nan 0.000 0.479 229 T N 2.154 116.763 114.554 0.091 0.000 2.770 229 T HA 0.139 4.488 4.350 -0.001 0.000 0.263 229 T C 1.971 176.845 174.700 0.290 0.000 1.039 229 T CA 0.638 62.840 62.100 0.169 0.000 1.142 229 T CB -0.324 68.650 68.868 0.176 0.000 0.868 229 T HN 0.245 nan 8.240 nan 0.000 0.435 230 L N 0.969 122.338 121.223 0.244 0.000 2.042 230 L HA -0.151 4.189 4.340 -0.001 0.000 0.210 230 L C 2.688 179.793 176.870 0.391 0.000 1.076 230 L CA 1.462 56.503 54.840 0.334 0.000 0.749 230 L CB -0.522 41.667 42.059 0.217 0.000 0.893 230 L HN 0.240 nan 8.230 nan 0.000 0.432 231 K N 0.300 120.802 120.400 0.170 0.000 2.097 231 K HA -0.175 4.144 4.320 -0.001 0.000 0.206 231 K C 1.724 178.336 176.600 0.020 0.000 1.049 231 K CA 1.342 57.657 56.287 0.048 0.000 0.933 231 K CB 0.017 32.493 32.500 -0.040 0.000 0.717 231 K HN 0.320 nan 8.250 nan 0.000 0.442 232 N N -0.069 118.632 118.700 0.002 0.000 2.519 232 N HA -0.149 4.590 4.740 -0.001 0.000 0.186 232 N C 0.534 175.881 175.510 -0.272 0.000 1.062 232 N CA 1.039 53.990 53.050 -0.165 0.000 0.910 232 N CB -0.022 38.302 38.487 -0.272 0.000 0.958 232 N HN 0.354 nan 8.380 nan 0.000 0.445 233 Y N -0.296 120.066 120.300 0.104 0.000 2.467 233 Y HA 0.343 4.892 4.550 -0.001 0.000 0.250 233 Y C 1.870 177.799 175.900 0.049 0.000 1.155 233 Y CA -0.448 57.744 58.100 0.153 0.000 1.249 233 Y CB 0.271 38.903 38.460 0.287 0.000 1.146 233 Y HN -0.038 nan 8.280 nan 0.000 0.524 234 I N 0.400 120.948 120.570 -0.038 0.000 2.614 234 I HA -0.253 3.916 4.170 -0.001 0.000 0.258 234 I C 0.796 176.778 176.117 -0.225 0.000 1.189 234 I CA 1.259 62.317 61.300 -0.404 0.000 1.462 234 I CB 0.186 37.992 38.000 -0.325 0.000 1.092 234 I HN 0.253 nan 8.210 nan 0.000 0.442 235 N N 0.401 119.046 118.700 -0.091 0.000 2.205 235 N HA 0.061 4.801 4.740 -0.001 0.000 0.201 235 N C -0.368 175.138 175.510 -0.007 0.000 1.128 235 N CA 0.020 53.040 53.050 -0.050 0.000 0.867 235 N CB 0.011 38.470 38.487 -0.045 0.000 0.996 235 N HN 0.176 nan 8.380 nan 0.000 0.503 236 D N 1.922 122.343 120.400 0.035 0.000 2.443 236 D HA -0.031 4.609 4.640 -0.001 0.000 0.239 236 D C 0.698 177.039 176.300 0.068 0.000 1.136 236 D CA 0.207 54.253 54.000 0.076 0.000 0.879 236 D CB 0.883 41.782 40.800 0.165 0.000 1.195 236 D HN 0.203 nan 8.370 nan 0.000 0.443 237 K N 2.028 122.463 120.400 0.059 0.000 2.472 237 K HA 0.118 4.438 4.320 -0.001 0.000 0.280 237 K C -0.169 176.477 176.600 0.076 0.000 1.028 237 K CA 0.106 56.426 56.287 0.055 0.000 1.045 237 K CB 0.722 33.248 32.500 0.044 0.000 0.902 237 K HN 0.257 nan 8.250 nan 0.000 0.478 238 R N 2.168 122.714 120.500 0.077 0.000 2.474 238 R HA 0.104 4.443 4.340 -0.001 0.000 0.295 238 R C -0.607 175.743 176.300 0.083 0.000 0.980 238 R CA -0.879 55.279 56.100 0.097 0.000 0.934 238 R CB 1.230 31.599 30.300 0.115 0.000 1.101 238 R HN 0.568 nan 8.270 nan 0.000 0.469 239 Q N 2.753 122.606 119.800 0.088 0.000 2.607 239 Q HA 0.158 4.497 4.340 -0.001 0.000 0.247 239 Q C -1.153 174.913 176.000 0.110 0.000 1.033 239 Q CA -0.553 55.300 55.803 0.082 0.000 0.769 239 Q CB 0.673 29.450 28.738 0.064 0.000 1.169 239 Q HN 0.156 nan 8.270 nan 0.000 0.508 240 K N 2.343 122.832 120.400 0.149 0.000 2.451 240 K HA 0.131 4.450 4.320 -0.001 0.000 0.280 240 K C -0.328 176.433 176.600 0.267 0.000 1.020 240 K CA 0.325 56.753 56.287 0.235 0.000 1.008 240 K CB 0.528 33.238 32.500 0.351 0.000 0.917 240 K HN 0.663 nan 8.250 nan 0.000 0.478 241 E N 1.615 121.905 120.200 0.151 0.000 2.281 241 E HA 0.235 4.585 4.350 -0.001 0.000 0.262 241 E C -0.609 175.817 176.600 -0.289 0.000 0.933 241 E CA -0.954 55.449 56.400 0.005 0.000 0.809 241 E CB 1.492 31.185 29.700 -0.013 0.000 1.242 241 E HN 0.166 nan 8.360 nan 0.000 0.418 242 K N 1.679 121.747 120.400 -0.553 0.000 2.199 242 K HA 0.201 4.521 4.320 -0.001 0.000 0.226 242 K C -0.601 175.786 176.600 -0.355 0.000 1.237 242 K CA 0.357 55.980 56.287 -1.107 0.000 1.170 242 K CB -0.578 30.994 32.500 -1.547 0.000 1.418 242 K HN 0.249 nan 8.250 nan 0.000 0.255 243 I N 2.939 123.507 120.570 -0.003 0.000 2.466 243 I HA 0.301 4.470 4.170 -0.001 0.000 0.289 243 I C -0.250 176.027 176.117 0.267 0.000 1.026 243 I CA -0.898 60.507 61.300 0.176 0.000 1.078 243 I CB 1.753 39.802 38.000 0.082 0.000 1.249 243 I HN 0.180 nan 8.210 nan 0.000 0.429 244 I N 6.639 127.345 120.570 0.227 0.000 2.331 244 I HA 0.258 4.427 4.170 -0.001 0.000 0.292 244 I C -0.619 175.533 176.117 0.058 0.000 0.998 244 I CA -0.537 60.795 61.300 0.054 0.000 1.267 244 I CB 1.395 39.331 38.000 -0.108 0.000 1.386 244 I HN 0.331 nan 8.210 nan 0.000 0.476 245 L N 8.548 129.803 121.223 0.053 0.000 2.280 245 L HA 0.527 4.867 4.340 -0.001 0.000 0.287 245 L C -0.638 176.283 176.870 0.085 0.000 1.023 245 L CA -0.300 54.591 54.840 0.085 0.000 0.819 245 L CB 1.399 43.522 42.059 0.106 0.000 1.212 245 L HN 0.282 nan 8.230 nan 0.000 0.420 246 V N 5.433 125.410 119.914 0.106 0.000 2.435 246 V HA 0.225 4.345 4.120 -0.001 0.000 0.290 246 V C -0.824 175.394 176.094 0.207 0.000 1.030 246 V CA -0.657 61.714 62.300 0.118 0.000 0.881 246 V CB 1.393 33.267 31.823 0.085 0.000 0.983 246 V HN 0.582 nan 8.190 nan 0.000 0.445 247 Y N 3.960 124.303 120.300 0.072 0.000 2.585 247 Y HA 0.566 5.116 4.550 -0.001 0.000 0.354 247 Y C 0.695 176.663 175.900 0.114 0.000 1.024 247 Y CA -0.973 57.172 58.100 0.075 0.000 1.321 247 Y CB 0.621 39.115 38.460 0.057 0.000 1.151 247 Y HN 0.628 nan 8.280 nan 0.000 0.525 248 G N 6.978 115.722 108.800 -0.092 0.000 2.468 248 G HA2 0.452 4.412 3.960 -0.001 0.000 0.320 248 G HA3 0.452 4.412 3.960 -0.001 0.000 0.320 248 G C -0.670 174.066 174.900 -0.272 0.000 1.137 248 G CA -0.915 44.219 45.100 0.056 0.000 0.984 248 G HN 0.641 nan 8.290 nan 0.000 0.462 249 R N 3.679 123.963 120.500 -0.359 0.000 2.513 249 R HA 0.188 4.527 4.340 -0.001 0.000 0.283 249 R C -2.222 173.810 176.300 -0.445 0.000 1.535 249 R CA -1.507 54.325 56.100 -0.448 0.000 1.315 249 R CB 2.555 32.561 30.300 -0.489 0.000 1.163 249 R HN 0.286 nan 8.270 nan 0.000 0.573 250 P HA -0.211 nan 4.420 nan 0.000 0.217 250 P C 1.378 178.492 177.300 -0.310 0.000 1.148 250 P CA 1.411 64.102 63.100 -0.682 0.000 0.828 250 P CB 0.352 31.542 31.700 -0.850 0.000 0.783 251 S N -1.972 113.565 115.700 -0.272 0.000 2.496 251 S HA 0.020 4.490 4.470 -0.001 0.000 0.224 251 S C 0.794 175.289 174.600 -0.175 0.000 0.996 251 S CA 0.119 58.210 58.200 -0.182 0.000 0.927 251 S CB -0.807 62.304 63.200 -0.149 0.000 0.774 251 S HN -0.117 nan 8.310 nan 0.000 0.524 252 V N 3.608 123.399 119.914 -0.204 0.000 2.288 252 V HA 0.330 4.449 4.120 -0.001 0.000 0.266 252 V C 0.754 176.761 176.094 -0.144 0.000 1.048 252 V CA -0.706 61.477 62.300 -0.195 0.000 0.842 252 V CB 1.029 32.725 31.823 -0.211 0.000 1.064 252 V HN 0.236 nan 8.190 nan 0.000 0.472 253 K N 3.237 123.561 120.400 -0.128 0.000 2.147 253 K HA -0.096 4.223 4.320 -0.001 0.000 0.205 253 K C 1.917 178.484 176.600 -0.055 0.000 1.049 253 K CA 0.946 57.189 56.287 -0.073 0.000 0.936 253 K CB -0.085 32.379 32.500 -0.060 0.000 0.722 253 K HN 0.429 nan 8.250 nan 0.000 0.446 254 R N 0.896 121.349 120.500 -0.078 0.000 2.211 254 R HA -0.092 4.247 4.340 -0.001 0.000 0.240 254 R C 1.369 177.652 176.300 -0.028 0.000 1.144 254 R CA 1.378 57.446 56.100 -0.054 0.000 0.992 254 R CB -0.217 30.044 30.300 -0.065 0.000 0.869 254 R HN 0.362 nan 8.270 nan 0.000 0.462 255 N N -0.490 118.196 118.700 -0.024 0.000 2.398 255 N HA 0.107 4.847 4.740 -0.001 0.000 0.188 255 N C -0.084 175.444 175.510 0.031 0.000 1.122 255 N CA 0.397 53.457 53.050 0.018 0.000 0.866 255 N CB 0.659 39.133 38.487 -0.021 0.000 0.970 255 N HN 0.138 nan 8.380 nan 0.000 0.462 256 A N 0.386 123.218 122.820 0.020 0.000 2.687 256 A HA -0.263 4.056 4.320 -0.001 0.000 0.299 256 A C 1.004 178.606 177.584 0.029 0.000 1.497 256 A CA 0.339 52.388 52.037 0.019 0.000 0.751 256 A CB -2.587 16.414 19.000 0.001 0.000 1.048 256 A HN 0.549 nan 8.150 nan 0.000 0.464 257 F N 1.429 121.319 119.950 -0.099 0.000 2.091 257 F HA -0.223 4.304 4.527 -0.001 0.000 0.299 257 F C 2.526 178.264 175.800 -0.103 0.000 1.103 257 F CA 3.284 61.210 58.000 -0.124 0.000 1.228 257 F CB -0.542 38.352 39.000 -0.176 0.000 0.984 257 F HN 0.656 nan 8.300 nan 0.000 0.477 258 T N -1.149 113.364 114.554 -0.069 0.000 2.915 258 T HA -0.182 4.168 4.350 -0.001 0.000 0.269 258 T C 1.876 176.472 174.700 -0.174 0.000 1.071 258 T CA 1.203 63.209 62.100 -0.157 0.000 1.132 258 T CB -0.852 68.006 68.868 -0.016 0.000 0.878 258 T HN 0.316 nan 8.240 nan 0.000 0.479 259 L N 0.959 122.110 121.223 -0.120 0.000 2.056 259 L HA 0.254 4.594 4.340 -0.001 0.000 0.207 259 L C 2.265 179.052 176.870 -0.138 0.000 1.078 259 L CA 1.210 55.990 54.840 -0.099 0.000 0.749 259 L CB -0.726 41.298 42.059 -0.057 0.000 0.901 259 L HN 0.284 nan 8.230 nan 0.000 0.433 260 I N -1.468 118.991 120.570 -0.184 0.000 2.179 260 I HA -0.288 3.881 4.170 -0.001 0.000 0.242 260 I C 2.355 178.322 176.117 -0.250 0.000 1.088 260 I CA 1.312 62.491 61.300 -0.202 0.000 1.357 260 I CB -0.448 37.431 38.000 -0.201 0.000 1.051 260 I HN 0.077 nan 8.210 nan 0.000 0.409 261 V N 0.632 120.310 119.914 -0.393 0.000 2.287 261 V HA -0.271 3.849 4.120 -0.001 0.000 0.248 261 V C 2.488 178.476 176.094 -0.177 0.000 1.053 261 V CA 1.849 63.945 62.300 -0.340 0.000 1.027 261 V CB -0.686 30.851 31.823 -0.475 0.000 0.646 261 V HN 0.422 nan 8.190 nan 0.000 0.447 262 E N 0.204 120.315 120.200 -0.148 0.000 2.153 262 E HA -0.200 4.150 4.350 -0.001 0.000 0.194 262 E C 2.327 178.891 176.600 -0.059 0.000 0.988 262 E CA 1.468 57.818 56.400 -0.084 0.000 0.811 262 E CB -0.351 29.307 29.700 -0.069 0.000 0.746 262 E HN 0.610 nan 8.360 nan 0.000 0.466 263 A N 1.136 123.912 122.820 -0.073 0.000 1.930 263 A HA -0.094 4.225 4.320 -0.001 0.000 0.217 263 A C 2.331 179.908 177.584 -0.011 0.000 1.175 263 A CA 0.771 52.779 52.037 -0.048 0.000 0.627 263 A CB -0.566 18.389 19.000 -0.075 0.000 0.815 263 A HN 0.143 nan 8.150 nan 0.000 0.443 264 L N -0.759 120.442 121.223 -0.036 0.000 2.083 264 L HA -0.193 4.147 4.340 -0.001 0.000 0.209 264 L C 2.542 179.473 176.870 0.101 0.000 1.083 264 L CA 1.587 56.445 54.840 0.030 0.000 0.752 264 L CB -0.412 41.631 42.059 -0.027 0.000 0.899 264 L HN 0.345 nan 8.230 nan 0.000 0.433 265 K N 0.255 120.672 120.400 0.028 0.000 2.057 265 K HA -0.140 4.179 4.320 -0.001 0.000 0.207 265 K C 2.053 178.672 176.600 0.032 0.000 1.049 265 K CA 1.317 57.616 56.287 0.020 0.000 0.931 265 K CB -0.161 32.332 32.500 -0.012 0.000 0.714 265 K HN 0.232 nan 8.250 nan 0.000 0.440 266 I N 0.280 120.872 120.570 0.037 0.000 2.179 266 I HA -0.277 3.892 4.170 -0.001 0.000 0.242 266 I C 2.236 178.397 176.117 0.073 0.000 1.088 266 I CA 1.094 62.417 61.300 0.038 0.000 1.357 266 I CB -0.325 37.690 38.000 0.026 0.000 1.051 266 I HN 0.075 nan 8.210 nan 0.000 0.409 267 F N 1.652 121.578 119.950 -0.039 0.000 2.063 267 F HA -0.276 4.251 4.527 -0.001 0.000 0.298 267 F C 2.393 178.212 175.800 0.031 0.000 1.109 267 F CA 1.920 59.902 58.000 -0.031 0.000 1.212 267 F CB -0.599 38.353 39.000 -0.080 0.000 0.973 267 F HN -0.222 nan 8.300 nan 0.000 0.480 268 V N 0.444 120.346 119.914 -0.020 0.000 2.332 268 V HA -0.300 3.819 4.120 -0.001 0.000 0.248 268 V C 2.428 178.442 176.094 -0.133 0.000 1.055 268 V CA 2.139 64.370 62.300 -0.116 0.000 1.038 268 V CB -0.669 31.170 31.823 0.028 0.000 0.651 268 V HN 0.431 nan 8.190 nan 0.000 0.450 269 Q N -0.523 119.232 119.800 -0.075 0.000 2.187 269 Q HA -0.063 4.276 4.340 -0.001 0.000 0.199 269 Q C 2.222 178.183 176.000 -0.065 0.000 0.957 269 Q CA 1.122 56.889 55.803 -0.060 0.000 0.857 269 Q CB -0.075 28.643 28.738 -0.033 0.000 0.929 269 Q HN 0.580 nan 8.270 nan 0.000 0.453 270 K N -0.785 119.577 120.400 -0.063 0.000 2.284 270 K HA -0.009 4.311 4.320 -0.001 0.000 0.198 270 K C 0.086 176.682 176.600 -0.007 0.000 1.048 270 K CA -0.047 56.222 56.287 -0.030 0.000 0.987 270 K CB 0.382 32.877 32.500 -0.008 0.000 0.800 270 K HN -0.010 nan 8.250 nan 0.000 0.486 271 Y N 2.624 122.754 120.300 -0.284 0.000 2.404 271 Y HA 0.064 4.614 4.550 -0.001 0.000 0.344 271 Y C 0.200 175.957 175.900 -0.239 0.000 0.970 271 Y CA -1.271 56.640 58.100 -0.315 0.000 1.180 271 Y CB 0.543 38.618 38.460 -0.641 0.000 1.138 271 Y HN 0.027 nan 8.280 nan 0.000 0.510 272 D N 3.876 124.095 120.400 -0.302 0.000 2.350 272 D HA -0.086 4.554 4.640 -0.001 0.000 0.216 272 D C 1.085 177.128 176.300 -0.429 0.000 0.968 272 D CA 1.101 54.925 54.000 -0.294 0.000 0.894 272 D CB 0.173 40.874 40.800 -0.165 0.000 0.909 272 D HN 0.611 nan 8.370 nan 0.000 0.520 273 R N 0.118 120.087 120.500 -0.886 0.000 2.427 273 R HA 0.107 4.446 4.340 -0.001 0.000 0.262 273 R C 1.711 177.783 176.300 -0.380 0.000 0.943 273 R CA 0.059 55.769 56.100 -0.650 0.000 1.081 273 R CB 0.308 30.229 30.300 -0.632 0.000 1.166 273 R HN 0.066 nan 8.270 nan 0.000 0.534 274 S N 1.198 116.666 115.700 -0.386 0.000 2.474 274 S HA -0.156 4.314 4.470 -0.001 0.000 0.235 274 S C 1.658 176.354 174.600 0.160 0.000 0.997 274 S CA 1.173 59.352 58.200 -0.034 0.000 0.949 274 S CB -0.242 62.771 63.200 -0.312 0.000 0.766 274 S HN 0.402 nan 8.310 nan 0.000 0.517 275 N N 1.902 120.627 118.700 0.042 0.000 2.459 275 N HA -0.102 4.638 4.740 -0.001 0.000 0.181 275 N C 1.072 176.623 175.510 0.068 0.000 1.046 275 N CA 1.077 54.158 53.050 0.053 0.000 0.904 275 N CB -0.650 37.835 38.487 -0.004 0.000 0.964 275 N HN 0.642 nan 8.380 nan 0.000 0.444 276 E N -1.079 119.170 120.200 0.081 0.000 2.427 276 E HA -0.000 4.349 4.350 -0.001 0.000 0.196 276 E C -0.537 175.961 176.600 -0.170 0.000 1.028 276 E CA 0.239 56.605 56.400 -0.057 0.000 0.864 276 E CB 0.020 29.651 29.700 -0.115 0.000 0.813 276 E HN 0.383 nan 8.360 nan 0.000 0.514 277 W N 1.226 122.567 121.300 0.069 0.000 2.570 277 W HA 0.353 5.012 4.660 -0.001 0.000 0.337 277 W C 0.038 176.601 176.519 0.074 0.000 1.067 277 W CA -0.702 56.694 57.345 0.085 0.000 1.229 277 W CB 1.024 30.607 29.460 0.205 0.000 1.355 277 W HN -0.390 nan 8.180 nan 0.000 0.555 278 K N 3.087 123.640 120.400 0.254 0.000 2.182 278 K HA 0.574 4.894 4.320 -0.001 0.000 0.262 278 K C -0.804 175.917 176.600 0.202 0.000 0.957 278 K CA -0.667 55.729 56.287 0.181 0.000 0.842 278 K CB 1.350 33.905 32.500 0.093 0.000 1.099 278 K HN 0.330 nan 8.250 nan 0.000 0.438 279 I N 5.152 125.822 120.570 0.167 0.000 2.382 279 I HA 0.393 4.562 4.170 -0.001 0.000 0.285 279 I C -0.455 175.730 176.117 0.113 0.000 1.007 279 I CA -0.587 60.792 61.300 0.132 0.000 1.142 279 I CB 0.947 39.021 38.000 0.123 0.000 1.289 279 I HN 0.383 nan 8.210 nan 0.000 0.453 280 I N 4.128 124.758 120.570 0.100 0.000 2.646 280 I HA 0.382 4.552 4.170 -0.001 0.000 0.299 280 I C -0.140 176.041 176.117 0.107 0.000 1.036 280 I CA -0.580 60.776 61.300 0.094 0.000 1.074 280 I CB 2.383 40.431 38.000 0.081 0.000 1.258 280 I HN 0.460 nan 8.210 nan 0.000 0.430 281 S N 4.861 120.624 115.700 0.105 0.000 2.473 281 S HA 0.791 5.260 4.470 -0.001 0.000 0.307 281 S C -0.777 173.866 174.600 0.073 0.000 1.094 281 S CA -0.529 57.756 58.200 0.142 0.000 1.070 281 S CB 1.242 64.607 63.200 0.276 0.000 1.019 281 S HN 0.448 nan 8.310 nan 0.000 0.480 282 V N 2.135 122.105 119.914 0.093 0.000 3.001 282 V HA 1.045 5.165 4.120 -0.001 0.000 0.314 282 V C 0.793 176.893 176.094 0.011 0.000 1.099 282 V CA 0.177 62.497 62.300 0.032 0.000 0.989 282 V CB 0.838 32.670 31.823 0.015 0.000 1.040 282 V HN 1.318 nan 8.190 nan 0.000 0.434 283 G N 2.235 111.000 108.800 -0.057 0.000 2.483 283 G HA2 -0.084 3.876 3.960 -0.001 0.000 0.196 283 G HA3 -0.084 3.876 3.960 -0.001 0.000 0.196 283 G C -0.131 174.676 174.900 -0.155 0.000 2.335 283 G CA 0.240 45.257 45.100 -0.139 0.000 1.576 283 G HN 1.039 nan 8.290 nan 0.000 0.499 284 E N 0.797 120.895 120.200 -0.169 0.000 2.199 284 E HA 0.577 4.926 4.350 -0.001 0.000 0.265 284 E C -0.676 175.881 176.600 -0.072 0.000 0.882 284 E CA -0.859 55.461 56.400 -0.135 0.000 0.759 284 E CB 1.644 31.216 29.700 -0.214 0.000 1.148 284 E HN 0.219 nan 8.360 nan 0.000 0.412 285 K N 2.747 123.104 120.400 -0.071 0.000 2.451 285 K HA 0.080 4.399 4.320 -0.001 0.000 0.280 285 K C -1.188 175.372 176.600 -0.066 0.000 1.020 285 K CA 0.536 56.758 56.287 -0.108 0.000 1.008 285 K CB 0.060 32.517 32.500 -0.072 0.000 0.917 285 K HN 0.560 nan 8.250 nan 0.000 0.478 286 H N 0.305 119.324 119.070 -0.084 0.000 3.008 286 H HA 0.516 5.072 4.556 -0.001 0.000 0.354 286 H C -0.968 174.347 175.328 -0.022 0.000 1.252 286 H CA -1.242 54.754 56.048 -0.085 0.000 1.117 286 H CB 0.531 30.189 29.762 -0.173 0.000 1.857 286 H HN 0.204 nan 8.280 nan 0.000 0.547 287 K N 1.366 121.852 120.400 0.143 0.000 2.485 287 K HA 0.055 4.374 4.320 -0.001 0.000 0.277 287 K C -0.570 176.148 176.600 0.197 0.000 0.990 287 K CA -0.069 56.285 56.287 0.112 0.000 0.994 287 K CB 0.100 32.663 32.500 0.105 0.000 0.906 287 K HN 0.665 nan 8.250 nan 0.000 0.488 288 D N 1.599 122.058 120.400 0.098 0.000 2.455 288 D HA 0.077 4.716 4.640 -0.001 0.000 0.241 288 D C 0.137 176.570 176.300 0.222 0.000 1.138 288 D CA 0.189 54.273 54.000 0.140 0.000 0.877 288 D CB 0.310 41.132 40.800 0.038 0.000 1.187 288 D HN 0.254 nan 8.370 nan 0.000 0.451 289 I N 1.545 122.278 120.570 0.270 0.000 2.404 289 I HA 0.345 4.514 4.170 -0.001 0.000 0.293 289 I C 0.338 176.570 176.117 0.193 0.000 0.992 289 I CA -0.884 60.548 61.300 0.219 0.000 1.149 289 I CB 1.709 39.814 38.000 0.174 0.000 1.315 289 I HN 0.305 nan 8.210 nan 0.000 0.446 290 A N 6.912 129.811 122.820 0.133 0.000 2.454 290 A HA 0.415 4.735 4.320 -0.001 0.000 0.260 290 A C 0.595 178.132 177.584 -0.077 0.000 1.106 290 A CA 0.088 52.081 52.037 -0.073 0.000 0.780 290 A CB 0.054 19.030 19.000 -0.041 0.000 1.044 290 A HN 0.882 nan 8.150 nan 0.000 0.498 291 L N 2.369 123.512 121.223 -0.133 0.000 2.766 291 L HA 0.423 4.762 4.340 -0.001 0.000 0.242 291 L C 1.011 177.847 176.870 -0.057 0.000 1.136 291 L CA 0.608 55.413 54.840 -0.059 0.000 0.933 291 L CB -0.170 41.883 42.059 -0.010 0.000 1.241 291 L HN 1.120 nan 8.230 nan 0.000 0.522 292 G N 0.242 108.985 108.800 -0.095 0.000 2.617 292 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.686 292 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.686 292 G C 0.016 174.872 174.900 -0.074 0.000 1.214 292 G CA -0.547 44.511 45.100 -0.069 0.000 0.796 292 G HN 0.135 nan 8.290 nan 0.000 0.654 293 K N -0.847 119.519 120.400 -0.057 0.000 3.130 293 K HA -0.171 4.148 4.320 -0.001 0.000 0.282 293 K C 1.645 178.220 176.600 -0.042 0.000 1.145 293 K CA 2.013 58.274 56.287 -0.044 0.000 0.831 293 K CB -1.415 31.061 32.500 -0.040 0.000 1.226 293 K HN 2.711 nan 8.250 nan 0.000 0.478 294 G N -0.028 108.728 108.800 -0.075 0.000 2.162 294 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.260 294 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.260 294 G C 0.220 175.059 174.900 -0.102 0.000 0.976 294 G CA 0.552 45.614 45.100 -0.064 0.000 0.655 294 G HN 0.395 nan 8.290 nan 0.000 0.533 295 I N 0.889 121.374 120.570 -0.142 0.000 2.396 295 I HA 0.497 4.667 4.170 -0.001 0.000 0.292 295 I C 0.486 176.474 176.117 -0.215 0.000 0.999 295 I CA -0.827 60.439 61.300 -0.057 0.000 1.310 295 I CB 0.938 38.954 38.000 0.028 0.000 1.404 295 I HN 0.120 nan 8.210 nan 0.000 0.496 296 H N 4.724 123.836 119.070 0.071 0.000 2.569 296 H HA 0.412 4.968 4.556 -0.001 0.000 0.357 296 H C -0.789 174.590 175.328 0.085 0.000 1.153 296 H CA -0.865 55.226 56.048 0.072 0.000 1.193 296 H CB 1.793 31.592 29.762 0.061 0.000 1.602 296 H HN 0.366 nan 8.280 nan 0.000 0.523 297 L N 2.498 123.844 121.223 0.205 0.000 2.385 297 L HA 0.223 4.563 4.340 -0.001 0.000 0.281 297 L C -0.732 176.255 176.870 0.194 0.000 1.106 297 L CA -0.015 54.936 54.840 0.185 0.000 0.856 297 L CB -0.465 41.701 42.059 0.178 0.000 1.186 297 L HN 0.590 nan 8.230 nan 0.000 0.453 298 N N 3.026 121.807 118.700 0.135 0.000 2.419 298 N HA 0.251 4.991 4.740 -0.001 0.000 0.264 298 N C -0.697 174.812 175.510 -0.001 0.000 1.031 298 N CA -0.231 52.856 53.050 0.063 0.000 0.951 298 N CB 1.076 39.594 38.487 0.051 0.000 1.101 298 N HN 0.639 nan 8.380 nan 0.000 0.488 299 S N 2.679 118.308 115.700 -0.118 0.000 2.452 299 S HA 0.280 4.750 4.470 -0.001 0.000 0.284 299 S C 0.841 175.344 174.600 -0.161 0.000 1.171 299 S CA -0.649 57.388 58.200 -0.272 0.000 1.064 299 S CB 0.268 63.010 63.200 -0.764 0.000 0.967 299 S HN 0.530 nan 8.310 nan 0.000 0.484 300 L N 4.838 126.000 121.223 -0.101 0.000 2.463 300 L HA 0.319 4.658 4.340 -0.001 0.000 0.219 300 L C 1.738 178.562 176.870 -0.076 0.000 1.088 300 L CA 0.469 55.269 54.840 -0.066 0.000 0.849 300 L CB -0.888 41.158 42.059 -0.023 0.000 1.012 300 L HN 1.030 nan 8.230 nan 0.000 0.468 301 G N 1.051 109.794 108.800 -0.096 0.000 2.531 301 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.274 301 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.274 301 G C -0.113 174.750 174.900 -0.061 0.000 1.159 301 G CA -0.227 44.824 45.100 -0.082 0.000 0.969 301 G HN 0.237 nan 8.290 nan 0.000 0.554 302 K N 0.880 121.261 120.400 -0.032 0.000 2.273 302 K HA 0.570 4.889 4.320 -0.001 0.000 0.287 302 K C 0.277 176.861 176.600 -0.027 0.000 1.089 302 K CA -0.234 56.042 56.287 -0.019 0.000 0.909 302 K CB 0.733 33.263 32.500 0.049 0.000 1.123 302 K HN 0.395 nan 8.250 nan 0.000 0.473 303 L N 2.051 123.241 121.223 -0.054 0.000 2.399 303 L HA 0.284 4.623 4.340 -0.001 0.000 0.265 303 L C 1.043 177.913 176.870 0.001 0.000 1.089 303 L CA -0.850 53.977 54.840 -0.020 0.000 0.802 303 L CB 1.060 43.118 42.059 -0.001 0.000 1.180 303 L HN 0.663 nan 8.230 nan 0.000 0.454 304 T N -1.458 113.106 114.554 0.016 0.000 2.855 304 T HA 0.096 4.446 4.350 -0.001 0.000 0.322 304 T C 1.254 175.988 174.700 0.056 0.000 1.088 304 T CA -0.392 61.725 62.100 0.029 0.000 1.104 304 T CB 0.509 69.390 68.868 0.022 0.000 0.996 304 T HN 0.459 nan 8.240 nan 0.000 0.549 305 L N 0.555 121.820 121.223 0.070 0.000 2.131 305 L HA -0.073 4.266 4.340 -0.001 0.000 0.210 305 L C 2.846 179.716 176.870 0.001 0.000 1.092 305 L CA 1.368 56.267 54.840 0.099 0.000 0.759 305 L CB -0.702 41.424 42.059 0.111 0.000 0.903 305 L HN 0.711 nan 8.230 nan 0.000 0.435 306 E N 0.225 120.410 120.200 -0.024 0.000 2.038 306 E HA -0.217 4.132 4.350 -0.001 0.000 0.195 306 E C 1.834 178.320 176.600 -0.190 0.000 1.000 306 E CA 1.470 57.785 56.400 -0.141 0.000 0.803 306 E CB -0.237 29.451 29.700 -0.020 0.000 0.750 306 E HN 0.358 nan 8.360 nan 0.000 0.448 307 D N -0.663 119.697 120.400 -0.066 0.000 2.144 307 D HA -0.146 4.494 4.640 -0.001 0.000 0.200 307 D C 1.722 178.016 176.300 -0.011 0.000 0.978 307 D CA 0.746 54.722 54.000 -0.040 0.000 0.833 307 D CB -0.304 40.496 40.800 0.000 0.000 0.961 307 D HN 0.153 nan 8.370 nan 0.000 0.470 308 Y N 1.797 122.011 120.300 -0.142 0.000 2.181 308 Y HA -0.128 4.421 4.550 -0.001 0.000 0.288 308 Y C 2.203 177.939 175.900 -0.274 0.000 1.146 308 Y CA 1.190 59.196 58.100 -0.156 0.000 1.164 308 Y CB -0.729 37.663 38.460 -0.113 0.000 0.982 308 Y HN -0.056 nan 8.280 nan 0.000 0.515 309 A N -0.177 122.396 122.820 -0.411 0.000 1.908 309 A HA -0.253 4.066 4.320 -0.001 0.000 0.218 309 A C 2.036 179.355 177.584 -0.442 0.000 1.181 309 A CA 2.089 53.740 52.037 -0.644 0.000 0.627 309 A CB -1.156 17.383 19.000 -0.767 0.000 0.818 309 A HN 0.562 nan 8.150 nan 0.000 0.445 310 D N -0.880 119.338 120.400 -0.304 0.000 2.097 310 D HA -0.150 4.489 4.640 -0.001 0.000 0.195 310 D C 1.779 178.024 176.300 -0.091 0.000 0.989 310 D CA 1.341 55.252 54.000 -0.148 0.000 0.827 310 D CB -0.134 40.608 40.800 -0.097 0.000 0.966 310 D HN 0.258 nan 8.370 nan 0.000 0.456 311 L N 0.178 121.348 121.223 -0.088 0.000 2.046 311 L HA -0.030 4.309 4.340 -0.001 0.000 0.208 311 L C 1.994 178.825 176.870 -0.065 0.000 1.077 311 L CA 1.442 56.263 54.840 -0.031 0.000 0.747 311 L CB -0.565 41.519 42.059 0.042 0.000 0.896 311 L HN 0.192 nan 8.230 nan 0.000 0.432 312 L N -0.658 120.427 121.223 -0.230 0.000 2.046 312 L HA -0.243 4.096 4.340 -0.001 0.000 0.208 312 L C 2.600 179.454 176.870 -0.027 0.000 1.077 312 L CA 1.519 56.194 54.840 -0.274 0.000 0.747 312 L CB -0.655 40.898 42.059 -0.843 0.000 0.896 312 L HN 0.232 nan 8.230 nan 0.000 0.432 313 K N 0.279 120.698 120.400 0.032 0.000 2.063 313 K HA -0.205 4.115 4.320 -0.001 0.000 0.208 313 K C 2.052 178.733 176.600 0.135 0.000 1.048 313 K CA 1.736 58.141 56.287 0.195 0.000 0.928 313 K CB -0.190 32.421 32.500 0.184 0.000 0.713 313 K HN 0.457 nan 8.250 nan 0.000 0.442 314 R N 0.143 120.693 120.500 0.083 0.000 2.300 314 R HA 0.160 4.500 4.340 -0.001 0.000 0.199 314 R C 0.262 176.619 176.300 0.094 0.000 0.920 314 R CA 0.072 56.225 56.100 0.087 0.000 1.046 314 R CB 0.256 30.593 30.300 0.061 0.000 0.984 314 R HN -0.166 nan 8.270 nan 0.000 0.493 315 S N 0.605 116.358 115.700 0.089 0.000 2.584 315 S HA 0.220 4.689 4.470 -0.001 0.000 0.273 315 S C 0.282 174.967 174.600 0.141 0.000 1.311 315 S CA -0.716 57.543 58.200 0.099 0.000 1.034 315 S CB 1.874 65.122 63.200 0.080 0.000 0.939 315 S HN 0.227 nan 8.310 nan 0.000 0.513 316 S N 1.087 116.883 115.700 0.160 0.000 2.564 316 S HA 0.357 4.827 4.470 -0.001 0.000 0.231 316 S C 0.255 174.961 174.600 0.177 0.000 1.067 316 S CA -0.013 58.322 58.200 0.225 0.000 0.908 316 S CB 0.175 63.548 63.200 0.289 0.000 0.809 316 S HN 0.581 nan 8.310 nan 0.000 0.491 317 I N 1.428 122.069 120.570 0.119 0.000 2.498 317 I HA 0.593 4.762 4.170 -0.001 0.000 0.290 317 I C -0.038 176.082 176.117 0.004 0.000 1.032 317 I CA -0.760 60.551 61.300 0.019 0.000 1.073 317 I CB 2.083 40.011 38.000 -0.121 0.000 1.251 317 I HN 0.151 nan 8.210 nan 0.000 0.426 318 G N 6.168 114.965 108.800 -0.004 0.000 2.448 318 G HA2 0.828 4.787 3.960 -0.001 0.000 0.324 318 G HA3 0.828 4.787 3.960 -0.001 0.000 0.324 318 G C -1.010 173.876 174.900 -0.024 0.000 1.203 318 G CA -0.505 44.600 45.100 0.008 0.000 0.954 318 G HN 0.478 nan 8.290 nan 0.000 0.480 319 I N 0.983 121.551 120.570 -0.003 0.000 2.439 319 I HA 0.430 4.600 4.170 -0.001 0.000 0.285 319 I C -0.313 175.839 176.117 0.057 0.000 1.021 319 I CA -0.588 60.707 61.300 -0.010 0.000 1.091 319 I CB 2.240 40.209 38.000 -0.052 0.000 1.242 319 I HN 0.396 nan 8.210 nan 0.000 0.439 320 S N 7.223 122.952 115.700 0.050 0.000 2.775 320 S HA 0.654 5.123 4.470 -0.001 0.000 0.277 320 S C -0.669 173.966 174.600 0.059 0.000 1.156 320 S CA -0.455 57.805 58.200 0.099 0.000 1.081 320 S CB 0.596 63.824 63.200 0.047 0.000 1.054 320 S HN 0.445 nan 8.310 nan 0.000 0.482 324 S N 6.082 121.385 115.700 -0.660 0.000 2.714 324 S HA 0.540 5.010 4.470 -0.001 0.000 0.284 324 S C -2.652 171.715 174.600 -0.389 0.000 1.019 324 S CA -0.381 57.454 58.200 -0.609 0.000 0.856 324 S CB 1.799 64.879 63.200 -0.200 0.000 1.075 324 S HN 0.177 nan 8.310 nan 0.000 0.455 325 P HA 0.007 nan 4.420 nan 0.000 0.233 325 P C 0.359 177.613 177.300 -0.077 0.000 1.167 325 P CA 0.515 63.542 63.100 -0.122 0.000 0.770 325 P CB -0.404 31.117 31.700 -0.299 0.000 0.837 326 H N 2.156 121.141 119.070 -0.141 0.000 2.732 326 H HA 0.069 4.624 4.556 -0.001 0.000 0.351 326 H C -1.248 173.987 175.328 -0.155 0.000 1.090 326 H CA -1.054 54.926 56.048 -0.114 0.000 1.431 326 H CB 1.278 30.987 29.762 -0.087 0.000 1.447 326 H HN -0.078 nan 8.280 nan 0.000 0.582 327 P HA -0.108 nan 4.420 nan 0.000 0.222 327 P C 0.001 177.229 177.300 -0.121 0.000 1.153 327 P CA 1.213 64.130 63.100 -0.304 0.000 0.798 327 P CB 0.096 31.558 31.700 -0.397 0.000 0.796 328 S N -1.971 113.773 115.700 0.074 0.000 3.522 328 S HA -0.221 4.249 4.470 -0.001 0.000 0.829 328 S C 0.371 174.889 174.600 -0.138 0.000 1.219 328 S CA 0.255 58.417 58.200 -0.064 0.000 1.016 328 S CB -1.881 61.298 63.200 -0.035 0.000 0.587 328 S HN 0.056 nan 8.310 nan 0.000 0.357 329 Y N 1.177 121.549 120.300 0.120 0.000 2.301 329 Y HA 0.220 4.770 4.550 -0.001 0.000 0.295 329 Y C -0.202 175.712 175.900 0.024 0.000 1.119 329 Y CA 0.917 59.092 58.100 0.124 0.000 1.162 329 Y CB -1.949 36.622 38.460 0.185 0.000 1.046 329 Y HN 0.505 nan 8.280 nan 0.000 0.538 330 P HA -0.143 nan 4.420 nan 0.000 0.216 330 P C -1.318 175.980 177.300 -0.003 0.000 1.153 330 P CA 2.207 65.254 63.100 -0.089 0.000 0.858 330 P CB -1.126 30.241 31.700 -0.556 0.000 0.789 331 P HA -0.120 nan 4.420 nan 0.000 0.217 331 P C 1.596 178.891 177.300 -0.007 0.000 1.150 331 P CA 1.362 64.448 63.100 -0.023 0.000 0.832 331 P CB -0.531 31.133 31.700 -0.060 0.000 0.787 332 L N -0.730 120.491 121.223 -0.002 0.000 2.046 332 L HA -0.098 4.242 4.340 -0.001 0.000 0.208 332 L C 1.659 178.615 176.870 0.143 0.000 1.077 332 L CA 1.180 55.983 54.840 -0.061 0.000 0.747 332 L CB -1.179 40.669 42.059 -0.352 0.000 0.896 332 L HN 0.047 nan 8.230 nan 0.000 0.432 336 H N -1.577 117.434 119.070 -0.098 0.000 2.551 336 H HA 0.321 4.877 4.556 -0.001 0.000 0.266 336 H C 0.613 175.873 175.328 -0.112 0.000 0.977 336 H CA 1.263 57.288 56.048 -0.039 0.000 1.163 336 H CB -0.077 29.732 29.762 0.079 0.000 1.381 336 H HN 0.487 nan 8.280 nan 0.000 0.581 337 F N -0.889 119.102 119.950 0.068 0.000 2.647 337 F HA 0.280 4.806 4.527 -0.001 0.000 0.300 337 F C 1.495 177.321 175.800 0.042 0.000 1.106 337 F CA 0.327 58.357 58.000 0.050 0.000 1.313 337 F CB 0.924 39.928 39.000 0.007 0.000 1.007 337 F HN 0.204 nan 8.300 nan 0.000 0.536 338 G N 0.473 109.352 108.800 0.130 0.000 2.157 338 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.248 338 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.248 338 G C -0.047 174.929 174.900 0.126 0.000 0.979 338 G CA -0.396 44.773 45.100 0.114 0.000 0.650 338 G HN 0.119 nan 8.290 nan 0.000 0.529 339 L N 1.338 122.631 121.223 0.117 0.000 2.397 339 L HA 0.538 4.877 4.340 -0.001 0.000 0.271 339 L C 0.996 177.906 176.870 0.067 0.000 1.148 339 L CA -0.488 54.413 54.840 0.102 0.000 0.825 339 L CB 0.617 42.727 42.059 0.086 0.000 1.117 339 L HN 0.053 nan 8.230 nan 0.000 0.456 340 R N 2.638 123.183 120.500 0.075 0.000 2.316 340 R HA 0.351 4.690 4.340 -0.001 0.000 0.314 340 R C -0.979 175.327 176.300 0.011 0.000 1.069 340 R CA -0.368 55.759 56.100 0.045 0.000 0.959 340 R CB 0.460 30.791 30.300 0.052 0.000 0.987 340 R HN 0.309 nan 8.270 nan 0.000 0.446 341 V N 5.816 125.728 119.914 -0.004 0.000 2.384 341 V HA 0.388 4.507 4.120 -0.001 0.000 0.287 341 V C 0.685 176.758 176.094 -0.034 0.000 1.020 341 V CA -0.741 61.547 62.300 -0.019 0.000 0.850 341 V CB 1.760 33.571 31.823 -0.021 0.000 0.987 341 V HN 0.563 nan 8.190 nan 0.000 0.436 342 I N 4.497 125.038 120.570 -0.048 0.000 2.352 342 I HA 0.454 4.624 4.170 -0.001 0.000 0.290 342 I C 0.527 176.617 176.117 -0.044 0.000 1.036 342 I CA 0.673 61.940 61.300 -0.056 0.000 1.336 342 I CB 1.301 39.252 38.000 -0.082 0.000 1.407 342 I HN 0.712 nan 8.210 nan 0.000 0.497 343 T N 5.257 119.784 114.554 -0.046 0.000 2.654 343 T HA 0.426 4.775 4.350 -0.001 0.000 0.289 343 T C -1.450 173.224 174.700 -0.044 0.000 1.062 343 T CA -0.820 61.253 62.100 -0.045 0.000 1.041 343 T CB 1.500 70.332 68.868 -0.060 0.000 1.417 343 T HN 0.741 nan 8.240 nan 0.000 0.510 344 N N 1.277 119.953 118.700 -0.039 0.000 2.269 344 N HA 0.334 5.073 4.740 -0.001 0.000 0.304 344 N C -1.003 174.494 175.510 -0.022 0.000 1.072 344 N CA -0.812 52.225 53.050 -0.020 0.000 0.802 344 N CB 2.144 40.637 38.487 0.011 0.000 1.348 344 N HN 0.667 nan 8.380 nan 0.000 0.484 345 K N 1.042 121.431 120.400 -0.018 0.000 2.355 345 K HA 0.046 4.365 4.320 -0.001 0.000 0.270 345 K C -1.498 175.138 176.600 0.060 0.000 1.003 345 K CA -0.111 56.166 56.287 -0.017 0.000 0.957 345 K CB 0.391 32.867 32.500 -0.039 0.000 0.939 345 K HN 0.668 nan 8.250 nan 0.000 0.482 346 Y N 3.987 124.247 120.300 -0.067 0.000 2.307 346 Y HA 0.102 4.652 4.550 -0.001 0.000 0.323 346 Y C -0.216 175.670 175.900 -0.023 0.000 1.100 346 Y CA -0.245 57.829 58.100 -0.044 0.000 1.140 346 Y CB 0.714 39.140 38.460 -0.057 0.000 1.159 346 Y HN 1.069 nan 8.280 nan 0.000 0.436 347 E N 1.427 121.404 120.200 -0.373 0.000 3.357 347 E HA -0.445 3.905 4.350 -0.001 0.000 0.416 347 E C 0.701 177.279 176.600 -0.036 0.000 1.565 347 E CA 1.858 58.150 56.400 -0.179 0.000 1.422 347 E CB -0.769 28.895 29.700 -0.061 0.000 1.536 347 E HN 0.874 nan 8.360 nan 0.000 0.459 348 N N 2.645 121.376 118.700 0.050 0.000 2.512 348 N HA -0.102 4.637 4.740 -0.001 0.000 0.183 348 N C 0.630 176.150 175.510 0.015 0.000 1.073 348 N CA 0.869 53.938 53.050 0.032 0.000 0.911 348 N CB -0.025 38.494 38.487 0.053 0.000 0.964 348 N HN 0.227 nan 8.380 nan 0.000 0.447 349 K N 1.026 121.432 120.400 0.011 0.000 2.285 349 K HA 0.058 4.377 4.320 -0.001 0.000 0.286 349 K C -1.415 175.127 176.600 -0.097 0.000 1.072 349 K CA -0.355 55.894 56.287 -0.063 0.000 0.913 349 K CB 0.569 33.022 32.500 -0.078 0.000 1.067 349 K HN -0.130 nan 8.250 nan 0.000 0.479 350 D N 5.751 126.065 120.400 -0.143 0.000 2.476 350 D HA 0.133 4.772 4.640 -0.001 0.000 0.251 350 D C 0.537 176.675 176.300 -0.270 0.000 1.291 350 D CA -0.454 53.456 54.000 -0.149 0.000 0.939 350 D CB 1.109 41.871 40.800 -0.064 0.000 1.221 350 D HN 0.580 nan 8.370 nan 0.000 0.567 351 L N 2.363 123.359 121.223 -0.378 0.000 2.610 351 L HA -0.008 4.332 4.340 -0.001 0.000 0.232 351 L C 2.120 178.896 176.870 -0.158 0.000 1.149 351 L CA 0.313 54.834 54.840 -0.532 0.000 0.872 351 L CB -0.304 41.446 42.059 -0.515 0.000 0.992 351 L HN 0.302 nan 8.230 nan 0.000 0.447 352 S N -1.203 114.456 115.700 -0.068 0.000 2.461 352 S HA -0.079 4.390 4.470 -0.001 0.000 0.228 352 S C 1.609 176.257 174.600 0.081 0.000 1.005 352 S CA 0.615 58.823 58.200 0.013 0.000 0.942 352 S CB -0.157 63.042 63.200 -0.002 0.000 0.776 352 S HN 0.388 nan 8.310 nan 0.000 0.514 353 N N 0.131 118.909 118.700 0.129 0.000 2.446 353 N HA 0.145 4.885 4.740 -0.001 0.000 0.179 353 N C 0.627 176.332 175.510 0.325 0.000 1.054 353 N CA 0.483 53.651 53.050 0.197 0.000 0.905 353 N CB -0.319 38.288 38.487 0.199 0.000 0.973 353 N HN 0.519 nan 8.380 nan 0.000 0.448 354 W N 0.282 121.607 121.300 0.042 0.000 2.409 354 W HA 0.119 4.779 4.660 -0.001 0.000 0.299 354 W C 0.961 177.520 176.519 0.067 0.000 1.203 354 W CA 0.707 58.090 57.345 0.063 0.000 1.298 354 W CB -0.270 29.234 29.460 0.073 0.000 1.127 354 W HN 0.016 nan 8.180 nan 0.000 0.528 355 H N -1.135 118.041 119.070 0.177 0.000 3.029 355 H HA 0.102 4.658 4.556 -0.001 0.000 0.358 355 H C 1.148 176.485 175.328 0.016 0.000 1.129 355 H CA 0.439 56.512 56.048 0.042 0.000 1.230 355 H CB 1.716 31.467 29.762 -0.019 0.000 1.827 355 H HN -0.110 nan 8.280 nan 0.000 0.530 356 S N 2.747 118.417 115.700 -0.049 0.000 2.469 356 S HA -0.130 4.339 4.470 -0.001 0.000 0.238 356 S C 1.009 175.698 174.600 0.147 0.000 0.998 356 S CA 1.092 59.312 58.200 0.034 0.000 0.957 356 S CB 0.104 63.271 63.200 -0.055 0.000 0.764 356 S HN 0.528 nan 8.310 nan 0.000 0.514 357 N N 0.987 119.900 118.700 0.356 0.000 2.463 357 N HA 0.295 5.034 4.740 -0.001 0.000 0.181 357 N C -0.075 175.484 175.510 0.082 0.000 1.078 357 N CA 0.233 53.391 53.050 0.179 0.000 0.902 357 N CB -0.153 38.399 38.487 0.108 0.000 0.970 357 N HN 0.517 nan 8.380 nan 0.000 0.451 358 I N 0.888 121.514 120.570 0.093 0.000 2.325 358 I HA 0.084 4.253 4.170 -0.001 0.000 0.291 358 I C -0.143 175.981 176.117 0.012 0.000 1.019 358 I CA -0.477 60.839 61.300 0.026 0.000 1.302 358 I CB 1.631 39.640 38.000 0.015 0.000 1.401 358 I HN -0.280 nan 8.210 nan 0.000 0.485 359 V N 6.954 126.861 119.914 -0.010 0.000 2.350 359 V HA 0.323 4.443 4.120 -0.001 0.000 0.276 359 V C -0.014 176.059 176.094 -0.035 0.000 1.028 359 V CA 0.039 62.327 62.300 -0.020 0.000 0.860 359 V CB 1.641 33.450 31.823 -0.024 0.000 0.990 359 V HN 0.748 nan 8.190 nan 0.000 0.453 360 S N 7.213 122.892 115.700 -0.036 0.000 2.429 360 S HA 0.615 5.084 4.470 -0.001 0.000 0.302 360 S C -0.597 173.980 174.600 -0.038 0.000 1.115 360 S CA -0.647 57.525 58.200 -0.046 0.000 1.095 360 S CB 0.530 63.696 63.200 -0.057 0.000 0.987 360 S HN 0.704 nan 8.310 nan 0.000 0.474 361 L N 4.914 126.115 121.223 -0.037 0.000 2.265 361 L HA 0.393 4.733 4.340 -0.001 0.000 0.288 361 L C 1.390 178.243 176.870 -0.028 0.000 1.058 361 L CA -0.306 54.514 54.840 -0.032 0.000 0.809 361 L CB 1.245 43.284 42.059 -0.033 0.000 1.179 361 L HN 0.759 nan 8.230 nan 0.000 0.429 362 E N 1.870 122.053 120.200 -0.029 0.000 2.112 362 E HA -0.148 4.202 4.350 -0.001 0.000 0.190 362 E C 0.518 177.101 176.600 -0.028 0.000 0.979 362 E CA 0.639 57.020 56.400 -0.031 0.000 0.814 362 E CB 0.451 30.131 29.700 -0.032 0.000 0.762 362 E HN 0.530 nan 8.360 nan 0.000 0.460 363 Q N 0.966 120.751 119.800 -0.025 0.000 2.400 363 Q HA 0.291 4.631 4.340 -0.001 0.000 0.255 363 Q C -1.738 174.250 176.000 -0.020 0.000 1.008 363 Q CA -0.354 55.436 55.803 -0.022 0.000 0.841 363 Q CB 1.152 29.878 28.738 -0.021 0.000 1.220 363 Q HN 0.134 nan 8.270 nan 0.000 0.474 364 L N 5.305 126.519 121.223 -0.014 0.000 2.314 364 L HA 0.519 4.859 4.340 -0.001 0.000 0.275 364 L C -1.430 175.431 176.870 -0.015 0.000 1.068 364 L CA -0.021 54.810 54.840 -0.014 0.000 0.894 364 L CB 0.068 42.126 42.059 -0.002 0.000 1.275 364 L HN 0.794 nan 8.230 nan 0.000 0.432 365 N N 2.833 121.520 118.700 -0.022 0.000 2.455 365 N HA 0.632 5.371 4.740 -0.001 0.000 0.278 365 N C -2.613 172.879 175.510 -0.029 0.000 1.291 365 N CA -1.973 51.064 53.050 -0.023 0.000 0.780 365 N CB 0.924 39.400 38.487 -0.019 0.000 1.520 365 N HN -0.069 nan 8.380 nan 0.000 0.486 366 P HA -0.106 nan 4.420 nan 0.000 0.218 366 P C 0.449 177.734 177.300 -0.024 0.000 1.148 366 P CA 1.447 64.528 63.100 -0.033 0.000 0.822 366 P CB 0.280 31.961 31.700 -0.031 0.000 0.784 367 E N -0.578 119.610 120.200 -0.019 0.000 2.051 367 E HA -0.155 4.195 4.350 -0.001 0.000 0.192 367 E C 1.908 178.497 176.600 -0.019 0.000 0.991 367 E CA 1.140 57.531 56.400 -0.014 0.000 0.799 367 E CB -0.824 28.869 29.700 -0.012 0.000 0.748 367 E HN 0.240 nan 8.360 nan 0.000 0.449 368 N N 0.389 119.074 118.700 -0.024 0.000 2.188 368 N HA -0.094 4.645 4.740 -0.001 0.000 0.184 368 N C 1.877 177.361 175.510 -0.042 0.000 1.018 368 N CA 0.924 53.956 53.050 -0.030 0.000 0.858 368 N CB -0.137 38.333 38.487 -0.029 0.000 0.989 368 N HN 0.217 nan 8.380 nan 0.000 0.426 369 I N 1.050 121.591 120.570 -0.048 0.000 2.226 369 I HA -0.211 3.959 4.170 -0.001 0.000 0.245 369 I C 2.349 178.417 176.117 -0.081 0.000 1.100 369 I CA 0.984 62.242 61.300 -0.071 0.000 1.374 369 I CB -0.362 37.593 38.000 -0.075 0.000 1.057 369 I HN 0.049 nan 8.210 nan 0.000 0.413 370 A N 0.697 123.492 122.820 -0.041 0.000 1.902 370 A HA -0.260 4.059 4.320 -0.001 0.000 0.217 370 A C 2.230 179.821 177.584 0.011 0.000 1.181 370 A CA 2.029 54.074 52.037 0.013 0.000 0.623 370 A CB -0.592 18.442 19.000 0.057 0.000 0.818 370 A HN 0.451 nan 8.150 nan 0.000 0.443 371 E N -0.149 120.041 120.200 -0.017 0.000 2.058 371 E HA -0.159 4.191 4.350 -0.001 0.000 0.194 371 E C 1.948 178.510 176.600 -0.063 0.000 0.997 371 E CA 2.281 58.662 56.400 -0.032 0.000 0.801 371 E CB -0.641 29.043 29.700 -0.027 0.000 0.746 371 E HN 0.488 nan 8.360 nan 0.000 0.450 372 T N 0.911 115.421 114.554 -0.074 0.000 2.720 372 T HA -0.154 4.196 4.350 -0.001 0.000 0.268 372 T C 1.631 176.244 174.700 -0.147 0.000 1.037 372 T CA 1.223 63.268 62.100 -0.093 0.000 1.144 372 T CB -0.362 68.454 68.868 -0.086 0.000 0.864 372 T HN 0.114 nan 8.240 nan 0.000 0.444 373 L N 1.273 122.379 121.223 -0.196 0.000 2.141 373 L HA 0.012 4.352 4.340 -0.001 0.000 0.209 373 L C 2.390 179.068 176.870 -0.320 0.000 1.094 373 L CA 1.287 55.915 54.840 -0.353 0.000 0.763 373 L CB -0.688 41.037 42.059 -0.557 0.000 0.908 373 L HN 0.086 nan 8.230 nan 0.000 0.437 374 V N -0.349 119.451 119.914 -0.190 0.000 2.358 374 V HA -0.265 3.854 4.120 -0.001 0.000 0.246 374 V C 2.417 178.332 176.094 -0.298 0.000 1.047 374 V CA 1.931 64.003 62.300 -0.381 0.000 1.035 374 V CB -0.606 31.035 31.823 -0.304 0.000 0.658 374 V HN 0.497 nan 8.190 nan 0.000 0.452 375 E N 0.136 120.238 120.200 -0.163 0.000 2.072 375 E HA -0.166 4.184 4.350 -0.001 0.000 0.191 375 E C 2.250 178.810 176.600 -0.067 0.000 0.985 375 E CA 1.157 57.505 56.400 -0.086 0.000 0.801 375 E CB -0.203 29.464 29.700 -0.055 0.000 0.750 375 E HN 0.488 nan 8.360 nan 0.000 0.452 376 L N 0.836 121.993 121.223 -0.110 0.000 2.056 376 L HA -0.116 4.224 4.340 -0.001 0.000 0.207 376 L C 1.692 178.533 176.870 -0.048 0.000 1.078 376 L CA 0.167 54.960 54.840 -0.077 0.000 0.749 376 L CB -0.378 41.605 42.059 -0.127 0.000 0.901 376 L HN 0.225 nan 8.230 nan 0.000 0.433 380 F N 3.862 123.920 119.950 0.179 0.000 2.411 380 F HA -0.000 4.526 4.527 -0.001 0.000 0.299 380 F C 0.618 176.513 175.800 0.158 0.000 1.077 380 F CA 1.529 59.657 58.000 0.213 0.000 1.439 380 F CB -0.069 39.166 39.000 0.391 0.000 1.085 380 F HN 0.172 nan 8.300 nan 0.000 0.564 390 S N 0.790 116.357 115.700 -0.221 0.000 2.519 390 S HA 0.530 5.000 4.470 -0.001 0.000 0.309 390 S C -0.837 173.491 174.600 -0.453 0.000 1.100 390 S CA -0.456 57.600 58.200 -0.241 0.000 1.059 390 S CB 2.150 65.265 63.200 -0.142 0.000 1.008 390 S HN 0.088 nan 8.310 nan 0.000 0.478 391 S N 3.442 118.938 115.700 -0.339 0.000 2.532 391 S HA 0.602 5.072 4.470 -0.001 0.000 0.299 391 S C -0.887 173.638 174.600 -0.124 0.000 1.105 391 S CA -0.728 57.280 58.200 -0.319 0.000 1.018 391 S CB 0.554 63.626 63.200 -0.213 0.000 1.021 391 S HN 0.708 nan 8.310 nan 0.000 0.483 396 Y N 4.593 124.545 120.300 -0.580 0.000 2.293 396 Y HA 0.295 4.844 4.550 -0.001 0.000 0.291 396 Y C 0.918 176.720 175.900 -0.163 0.000 1.137 396 Y CA 0.870 58.786 58.100 -0.307 0.000 1.202 396 Y CB 0.078 38.245 38.460 -0.488 0.000 0.990 396 Y HN 0.225 nan 8.280 nan 0.000 0.537 397 I N -0.963 119.485 120.570 -0.203 0.000 2.460 397 I HA 0.393 4.562 4.170 -0.001 0.000 0.298 397 I C -0.495 175.557 176.117 -0.108 0.000 0.989 397 I CA -0.983 60.183 61.300 -0.224 0.000 1.173 397 I CB 1.511 39.398 38.000 -0.188 0.000 1.338 397 I HN 0.275 nan 8.210 nan 0.000 0.456 403 F N 2.177 121.941 119.950 -0.310 0.000 2.893 403 F HA 0.210 4.736 4.527 -0.001 0.000 0.340 403 F C 1.466 176.816 175.800 -0.750 0.000 1.300 403 F CA 0.158 57.724 58.000 -0.723 0.000 1.227 403 F CB 1.074 39.672 39.000 -0.670 0.000 1.044 403 F HN -0.008 nan 8.300 nan 0.000 0.512 404 S N -0.084 115.414 115.700 -0.336 0.000 2.419 404 S HA -0.260 4.209 4.470 -0.001 0.000 0.233 404 S C 1.746 176.226 174.600 -0.199 0.000 1.016 404 S CA 0.966 59.046 58.200 -0.200 0.000 0.974 404 S CB -1.005 62.153 63.200 -0.070 0.000 0.786 404 S HN 0.597 nan 8.310 nan 0.000 0.492 405 F N 0.539 120.439 119.950 -0.083 0.000 2.802 405 F HA 0.367 4.894 4.527 -0.001 0.000 0.300 405 F C 1.613 177.250 175.800 -0.271 0.000 1.168 405 F CA -0.423 57.478 58.000 -0.165 0.000 1.433 405 F CB -0.540 38.336 39.000 -0.208 0.000 1.115 405 F HN 0.041 nan 8.300 nan 0.000 0.582 406 I N 1.553 121.821 120.570 -0.504 0.000 2.252 406 I HA -0.204 3.966 4.170 -0.001 0.000 0.245 406 I C 2.213 178.154 176.117 -0.293 0.000 1.102 406 I CA 1.308 62.295 61.300 -0.521 0.000 1.385 406 I CB -0.951 36.576 38.000 -0.789 0.000 1.064 406 I HN 0.267 nan 8.210 nan 0.000 0.414 407 K N 0.427 120.716 120.400 -0.186 0.000 2.097 407 K HA -0.203 4.116 4.320 -0.001 0.000 0.206 407 K C 2.028 178.634 176.600 0.010 0.000 1.049 407 K CA 1.168 57.420 56.287 -0.059 0.000 0.933 407 K CB -0.142 32.331 32.500 -0.044 0.000 0.717 407 K HN 0.287 nan 8.250 nan 0.000 0.442 408 E N 0.874 121.080 120.200 0.009 0.000 2.110 408 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 408 E C 1.899 178.542 176.600 0.071 0.000 0.988 408 E CA 0.989 57.427 56.400 0.063 0.000 0.804 408 E CB 0.046 29.807 29.700 0.102 0.000 0.745 408 E HN 0.285 nan 8.360 nan 0.000 0.458 409 I N 0.693 121.267 120.570 0.007 0.000 2.286 409 I HA -0.211 3.958 4.170 -0.001 0.000 0.245 409 I C 2.235 178.468 176.117 0.193 0.000 1.104 409 I CA 0.888 62.236 61.300 0.080 0.000 1.397 409 I CB -0.258 37.785 38.000 0.072 0.000 1.072 409 I HN 0.098 nan 8.210 nan 0.000 0.417 410 E N 0.778 121.106 120.200 0.214 0.000 2.114 410 E HA -0.250 4.100 4.350 -0.001 0.000 0.199 410 E C 1.875 178.673 176.600 0.329 0.000 1.008 410 E CA 1.228 57.835 56.400 0.345 0.000 0.810 410 E CB -0.023 29.894 29.700 0.362 0.000 0.739 410 E HN 0.429 nan 8.360 nan 0.000 0.456 411 E N 0.228 120.550 120.200 0.204 0.000 2.358 411 E HA -0.084 4.266 4.350 -0.001 0.000 0.195 411 E C 1.433 178.124 176.600 0.152 0.000 1.010 411 E CA 0.688 57.182 56.400 0.157 0.000 0.856 411 E CB 0.109 29.876 29.700 0.111 0.000 0.795 411 E HN 0.250 nan 8.360 nan 0.000 0.504 412 K N -0.087 120.415 120.400 0.170 0.000 2.352 412 K HA 0.188 4.508 4.320 -0.001 0.000 0.194 412 K C 1.105 177.801 176.600 0.160 0.000 1.038 412 K CA 0.047 56.431 56.287 0.161 0.000 1.023 412 K CB 0.588 33.198 32.500 0.184 0.000 0.840 412 K HN -0.021 nan 8.250 nan 0.000 0.519 413 L N 0.000 121.329 121.223 0.177 0.000 2.949 413 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 413 L CA 0.000 54.934 54.840 0.156 0.000 0.813 413 L CB 0.000 42.110 42.059 0.084 0.000 0.961 413 L HN 0.000 nan 8.230 nan 0.000 0.502