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 3nvx_1_B DATA FIRST_RESID 13 DATA SEQUENCE IEWHKFETSE EIISTYLLDD VLYTGVNGAV YTFSNNKLNK TGLTNNNYIT DATA SEQUENCE TSIKXXXXXX DTLVcGTNNG NPKcWKIDGS DDPKHRGRGY APYQNSKVTI DATA SEQUENCE ISYNEcVLSD INISKEGIKR WRRFDGPcGY DLYTADNVIP KDGLRGAFVD DATA SEQUENCE KDGTYDKVYI LFTDTIGSKR IVKIPYIAQM cLNDEGGPSS LSSHRWSTFL DATA SEQUENCE KVELEcDIDG RSYRQIIHSR TIKTDNDTIL YVFFDSPYSK SALcTYSMNT DATA SEQUENCE IKQSFSTSKL EGYTKQLPSP APGIcLPAGK VVSHTTFEVI EKYNVLDDII DATA SEQUENCE KPLSNQPIFE GPSGVKWFDI KEKXXXXREY RIYFIKENSI YSFDTKSKQT DATA SEQUENCE RSSQVDARLF SVMVTSKPLF IADIGIGVGM P 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 13 I HA 0.000 nan 4.170 nan 0.000 0.288 13 I C 0.000 176.014 176.117 -0.172 0.000 1.063 13 I CA 0.000 61.179 61.300 -0.201 0.000 1.566 13 I CB 0.000 37.938 38.000 -0.103 0.000 1.214 14 E N 1.833 121.903 120.200 -0.218 0.000 2.055 14 E HA 0.205 4.555 4.350 -0.000 0.000 0.274 14 E C -1.653 174.838 176.600 -0.181 0.000 0.949 14 E CA -0.781 55.548 56.400 -0.118 0.000 0.775 14 E CB 0.460 30.152 29.700 -0.013 0.000 1.097 14 E HN 0.270 nan 8.360 nan 0.000 0.404 15 W N 3.076 124.328 121.300 -0.079 0.000 2.322 15 W HA 0.206 4.866 4.660 -0.000 0.000 0.307 15 W C -0.184 176.218 176.519 -0.195 0.000 1.220 15 W CA -0.480 56.803 57.345 -0.104 0.000 1.210 15 W CB 0.746 30.123 29.460 -0.138 0.000 1.223 15 W HN 0.545 nan 8.180 nan 0.000 0.511 16 H N 2.460 121.524 119.070 -0.010 0.000 2.685 16 H HA 0.262 4.818 4.556 -0.000 0.000 0.286 16 H C -0.215 175.004 175.328 -0.182 0.000 1.102 16 H CA -0.672 55.343 56.048 -0.055 0.000 1.254 16 H CB 0.450 30.185 29.762 -0.045 0.000 1.397 16 H HN 0.150 nan 8.280 nan 0.000 0.473 17 K N 2.631 122.990 120.400 -0.067 0.000 2.174 17 K HA 0.231 4.551 4.320 -0.000 0.000 0.275 17 K C -0.415 176.084 176.600 -0.169 0.000 1.015 17 K CA -0.650 55.518 56.287 -0.199 0.000 0.933 17 K CB 0.830 33.267 32.500 -0.106 0.000 1.025 17 K HN 0.242 nan 8.250 nan 0.000 0.463 18 F N 1.446 121.363 119.950 -0.055 0.000 2.490 18 F HA -0.038 4.489 4.527 -0.000 0.000 0.336 18 F C 2.081 177.887 175.800 0.010 0.000 1.178 18 F CA -0.212 57.757 58.000 -0.052 0.000 1.301 18 F CB 0.228 39.121 39.000 -0.178 0.000 1.175 18 F HN 0.706 nan 8.300 nan 0.000 0.593 19 E N -0.065 120.291 120.200 0.261 0.000 2.077 19 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 19 E C -0.105 176.565 176.600 0.116 0.000 0.989 19 E CA 1.249 57.738 56.400 0.147 0.000 0.800 19 E CB 0.218 29.994 29.700 0.126 0.000 0.746 19 E HN 0.625 nan 8.360 nan 0.000 0.452 20 T N 0.173 114.812 114.554 0.142 0.000 2.876 20 T HA 0.248 4.598 4.350 -0.000 0.000 0.289 20 T C -0.828 173.939 174.700 0.111 0.000 1.014 20 T CA -0.647 61.507 62.100 0.090 0.000 0.986 20 T CB 1.889 70.787 68.868 0.050 0.000 1.021 20 T HN -0.057 nan 8.240 nan 0.000 0.458 21 S N 3.039 118.787 115.700 0.080 0.000 2.558 21 S HA 0.098 4.568 4.470 -0.000 0.000 0.291 21 S C 0.271 174.894 174.600 0.037 0.000 1.306 21 S CA -0.009 58.245 58.200 0.090 0.000 1.056 21 S CB 0.194 63.416 63.200 0.037 0.000 0.836 21 S HN 0.503 nan 8.310 nan 0.000 0.504 22 E N 1.492 121.705 120.200 0.022 0.000 2.281 22 E HA 0.274 4.624 4.350 -0.000 0.000 0.262 22 E C -0.517 176.051 176.600 -0.054 0.000 0.933 22 E CA -0.637 55.686 56.400 -0.128 0.000 0.809 22 E CB 1.496 30.892 29.700 -0.507 0.000 1.242 22 E HN 0.676 nan 8.360 nan 0.000 0.418 23 E N 2.319 122.482 120.200 -0.061 0.000 2.055 23 E HA 0.193 4.543 4.350 -0.000 0.000 0.274 23 E C -0.420 176.153 176.600 -0.044 0.000 0.949 23 E CA -0.566 55.835 56.400 0.002 0.000 0.775 23 E CB 0.409 30.148 29.700 0.064 0.000 1.097 23 E HN 0.257 nan 8.360 nan 0.000 0.404 24 I N 6.545 127.065 120.570 -0.083 0.000 2.452 24 I HA -0.030 4.140 4.170 -0.000 0.000 0.287 24 I C 1.020 176.910 176.117 -0.378 0.000 1.079 24 I CA 0.064 61.169 61.300 -0.324 0.000 1.387 24 I CB 0.344 38.041 38.000 -0.506 0.000 1.404 24 I HN 0.724 nan 8.210 nan 0.000 0.522 25 I N 3.813 124.197 120.570 -0.310 0.000 3.039 25 I HA 0.045 4.215 4.170 -0.000 0.000 0.270 25 I C 1.001 177.066 176.117 -0.087 0.000 1.150 25 I CA 0.791 62.060 61.300 -0.051 0.000 1.448 25 I CB -0.393 37.695 38.000 0.145 0.000 1.197 25 I HN 0.670 nan 8.210 nan 0.000 0.450 26 S N 0.461 116.023 115.700 -0.229 0.000 2.570 26 S HA 0.679 5.149 4.470 -0.000 0.000 0.270 26 S C -0.419 174.108 174.600 -0.121 0.000 1.149 26 S CA -0.498 57.685 58.200 -0.029 0.000 0.837 26 S CB 2.320 65.691 63.200 0.286 0.000 1.124 26 S HN 0.224 nan 8.310 nan 0.000 0.465 27 T N -0.229 114.273 114.554 -0.088 0.000 2.991 27 T HA 0.717 5.067 4.350 -0.000 0.000 0.303 27 T C -1.606 173.009 174.700 -0.142 0.000 1.015 27 T CA -0.483 61.592 62.100 -0.042 0.000 1.007 27 T CB 0.556 69.364 68.868 -0.100 0.000 1.034 27 T HN 0.672 nan 8.240 nan 0.000 0.446 28 Y N 1.124 121.570 120.300 0.244 0.000 2.553 28 Y HA 0.635 5.185 4.550 -0.000 0.000 0.347 28 Y C -0.362 175.692 175.900 0.256 0.000 1.019 28 Y CA -1.477 56.774 58.100 0.251 0.000 1.032 28 Y CB 2.116 40.695 38.460 0.199 0.000 1.284 28 Y HN 0.589 nan 8.280 nan 0.000 0.466 29 L N 4.213 125.662 121.223 0.376 0.000 2.272 29 L HA 0.535 4.875 4.340 -0.000 0.000 0.289 29 L C -1.120 175.912 176.870 0.270 0.000 1.032 29 L CA -0.530 54.491 54.840 0.301 0.000 0.810 29 L CB 0.946 43.130 42.059 0.209 0.000 1.205 29 L HN 0.461 nan 8.230 nan 0.000 0.422 30 L N 3.763 125.156 121.223 0.284 0.000 2.343 30 L HA 0.372 4.712 4.340 -0.000 0.000 0.278 30 L C -0.563 176.421 176.870 0.190 0.000 0.996 30 L CA -0.807 54.141 54.840 0.181 0.000 0.831 30 L CB 1.652 43.740 42.059 0.049 0.000 1.232 30 L HN 0.549 nan 8.230 nan 0.000 0.413 31 D N 2.243 122.721 120.400 0.130 0.000 2.692 31 D HA -0.226 4.414 4.640 -0.000 0.000 0.233 31 D C 0.244 176.608 176.300 0.107 0.000 1.172 31 D CA 1.228 55.291 54.000 0.105 0.000 0.636 31 D CB -0.757 40.097 40.800 0.090 0.000 1.028 31 D HN 0.765 nan 8.370 nan 0.000 0.419 32 D N -3.076 117.394 120.400 0.116 0.000 3.046 32 D HA -0.191 4.449 4.640 -0.000 0.000 0.210 32 D C -0.061 176.298 176.300 0.099 0.000 1.124 32 D CA 0.973 55.030 54.000 0.094 0.000 0.986 32 D CB -1.015 39.820 40.800 0.058 0.000 1.118 32 D HN 0.377 nan 8.370 nan 0.000 0.416 33 V N 1.477 121.482 119.914 0.152 0.000 2.383 33 V HA 0.304 4.424 4.120 -0.000 0.000 0.275 33 V C 0.551 176.775 176.094 0.217 0.000 1.036 33 V CA -0.819 61.560 62.300 0.132 0.000 0.889 33 V CB 1.571 33.478 31.823 0.141 0.000 0.985 33 V HN 0.111 nan 8.190 nan 0.000 0.459 34 L N 6.936 128.250 121.223 0.151 0.000 2.313 34 L HA 0.380 4.720 4.340 -0.000 0.000 0.282 34 L C -0.908 176.045 176.870 0.139 0.000 1.092 34 L CA 0.369 55.330 54.840 0.202 0.000 0.831 34 L CB 0.097 42.259 42.059 0.170 0.000 1.159 34 L HN 0.527 nan 8.230 nan 0.000 0.442 35 Y N 3.431 123.852 120.300 0.203 0.000 2.385 35 Y HA 0.405 4.955 4.550 -0.000 0.000 0.341 35 Y C 0.423 176.450 175.900 0.212 0.000 0.965 35 Y CA -0.509 57.721 58.100 0.216 0.000 1.180 35 Y CB 1.281 39.877 38.460 0.227 0.000 1.139 35 Y HN 0.516 nan 8.280 nan 0.000 0.502 36 T N 3.450 118.164 114.554 0.267 0.000 2.801 36 T HA 0.411 4.761 4.350 -0.000 0.000 0.306 36 T C 0.476 175.272 174.700 0.161 0.000 1.020 36 T CA -0.781 61.419 62.100 0.166 0.000 0.948 36 T CB 0.481 69.424 68.868 0.125 0.000 0.962 36 T HN 0.858 nan 8.240 nan 0.000 0.465 37 G N 2.218 111.092 108.800 0.124 0.000 2.372 37 G HA2 0.577 4.537 3.960 -0.000 0.000 0.283 37 G HA3 0.577 4.537 3.960 -0.000 0.000 0.283 37 G C 0.086 174.981 174.900 -0.008 0.000 1.177 37 G CA -0.486 44.677 45.100 0.105 0.000 0.842 37 G HN 0.737 nan 8.290 nan 0.000 0.503 38 V N 0.137 120.044 119.914 -0.012 0.000 3.119 38 V HA 0.628 4.748 4.120 -0.000 0.000 0.309 38 V C -0.038 176.009 176.094 -0.078 0.000 1.304 38 V CA -1.566 60.690 62.300 -0.074 0.000 1.057 38 V CB 1.670 33.405 31.823 -0.147 0.000 1.150 38 V HN 0.540 nan 8.190 nan 0.000 0.474 39 N N 0.867 119.478 118.700 -0.148 0.000 2.402 39 N HA 0.422 5.161 4.740 -0.000 0.000 0.259 39 N C 0.833 176.194 175.510 -0.250 0.000 1.167 39 N CA 1.244 54.099 53.050 -0.324 0.000 0.949 39 N CB 0.070 38.307 38.487 -0.416 0.000 1.212 39 N HN 1.719 nan 8.380 nan 0.000 0.493 40 G N 1.505 110.167 108.800 -0.230 0.000 2.157 40 G HA2 0.034 3.994 3.960 -0.000 0.000 0.239 40 G HA3 0.034 3.994 3.960 -0.000 0.000 0.239 40 G C 0.031 174.805 174.900 -0.211 0.000 0.982 40 G CA 0.243 45.219 45.100 -0.207 0.000 0.650 40 G HN 1.089 nan 8.290 nan 0.000 0.527 41 A N -2.148 120.564 122.820 -0.180 0.000 2.540 41 A HA 0.954 5.274 4.320 -0.000 0.000 0.291 41 A C -1.164 176.343 177.584 -0.128 0.000 1.083 41 A CA 0.172 52.081 52.037 -0.213 0.000 0.650 41 A CB 1.616 20.449 19.000 -0.279 0.000 1.292 41 A HN 1.809 nan 8.150 nan 0.000 0.435 42 V N 0.305 120.124 119.914 -0.159 0.000 2.709 42 V HA 0.753 4.873 4.120 -0.000 0.000 0.308 42 V C -2.032 174.005 176.094 -0.095 0.000 1.062 42 V CA -0.572 61.722 62.300 -0.010 0.000 0.901 42 V CB 1.639 33.514 31.823 0.086 0.000 1.003 42 V HN 0.827 nan 8.190 nan 0.000 0.425 43 Y N 3.075 123.368 120.300 -0.011 0.000 2.387 43 Y HA 0.641 5.191 4.550 -0.000 0.000 0.336 43 Y C 0.727 176.617 175.900 -0.017 0.000 1.067 43 Y CA -0.400 57.712 58.100 0.020 0.000 1.114 43 Y CB 2.259 40.791 38.460 0.120 0.000 1.208 43 Y HN 0.566 nan 8.280 nan 0.000 0.458 44 T N 4.105 118.694 114.554 0.059 0.000 2.859 44 T HA 0.525 4.875 4.350 -0.000 0.000 0.281 44 T C -1.726 173.028 174.700 0.091 0.000 1.005 44 T CA -0.463 61.549 62.100 -0.146 0.000 1.025 44 T CB 0.248 68.944 68.868 -0.286 0.000 0.977 44 T HN 0.438 nan 8.240 nan 0.000 0.458 45 F N 3.423 123.298 119.950 -0.125 0.000 2.617 45 F HA 0.556 5.083 4.527 -0.000 0.000 0.325 45 F C -0.442 175.298 175.800 -0.100 0.000 1.179 45 F CA -0.300 57.649 58.000 -0.085 0.000 0.965 45 F CB 1.171 40.126 39.000 -0.074 0.000 1.232 45 F HN 0.617 nan 8.300 nan 0.000 0.461 46 S N 3.957 119.302 115.700 -0.593 0.000 2.565 46 S HA 0.384 4.854 4.470 -0.000 0.000 0.269 46 S C -0.768 173.512 174.600 -0.533 0.000 1.153 46 S CA -1.114 56.810 58.200 -0.460 0.000 0.835 46 S CB 1.708 64.787 63.200 -0.202 0.000 1.122 46 S HN 0.718 nan 8.310 nan 0.000 0.462 47 N N 1.653 120.128 118.700 -0.376 0.000 2.727 47 N HA -0.191 4.549 4.740 -0.000 0.000 0.249 47 N C -0.199 175.083 175.510 -0.380 0.000 1.048 47 N CA 1.003 53.880 53.050 -0.287 0.000 0.714 47 N CB -1.222 37.154 38.487 -0.185 0.000 0.959 47 N HN 0.836 nan 8.380 nan 0.000 0.544 48 N N -1.447 116.876 118.700 -0.630 0.000 2.732 48 N HA -0.196 4.544 4.740 -0.000 0.000 0.250 48 N C -0.752 174.452 175.510 -0.510 0.000 1.097 48 N CA 1.425 54.128 53.050 -0.579 0.000 0.812 48 N CB -0.592 37.831 38.487 -0.106 0.000 1.148 48 N HN 0.606 nan 8.380 nan 0.000 0.572 49 K N 0.455 120.451 120.400 -0.673 0.000 2.307 49 K HA 0.392 4.712 4.320 -0.000 0.000 0.263 49 K C 0.038 176.545 176.600 -0.156 0.000 0.973 49 K CA -0.564 55.567 56.287 -0.260 0.000 0.846 49 K CB 1.803 34.205 32.500 -0.163 0.000 1.100 49 K HN 0.032 nan 8.250 nan 0.000 0.438 50 L N 2.779 124.134 121.223 0.220 0.000 2.349 50 L HA 0.205 4.545 4.340 -0.000 0.000 0.275 50 L C -0.279 176.723 176.870 0.219 0.000 1.115 50 L CA -0.208 54.858 54.840 0.377 0.000 0.820 50 L CB 0.665 42.993 42.059 0.447 0.000 1.135 50 L HN 0.628 nan 8.230 nan 0.000 0.445 51 N N 3.046 121.862 118.700 0.193 0.000 2.371 51 N HA 0.268 5.008 4.740 -0.000 0.000 0.291 51 N C -1.301 174.191 175.510 -0.029 0.000 1.053 51 N CA -0.659 52.429 53.050 0.064 0.000 0.870 51 N CB 1.734 40.218 38.487 -0.006 0.000 1.503 51 N HN 0.409 nan 8.380 nan 0.000 0.485 52 K N 1.850 122.148 120.400 -0.169 0.000 2.138 52 K HA 0.548 4.868 4.320 -0.000 0.000 0.263 52 K C -1.093 175.305 176.600 -0.336 0.000 0.965 52 K CA -0.325 55.649 56.287 -0.520 0.000 0.868 52 K CB 0.910 32.992 32.500 -0.696 0.000 1.083 52 K HN 0.478 nan 8.250 nan 0.000 0.443 53 T N 2.299 116.639 114.554 -0.355 0.000 2.815 53 T HA 0.324 4.674 4.350 -0.000 0.000 0.289 53 T C -0.192 174.334 174.700 -0.291 0.000 1.000 53 T CA -0.700 61.250 62.100 -0.249 0.000 0.958 53 T CB 1.439 70.207 68.868 -0.167 0.000 0.944 53 T HN 0.729 nan 8.240 nan 0.000 0.442 54 G N 2.916 111.560 108.800 -0.260 0.000 2.432 54 G HA2 0.610 4.570 3.960 -0.000 0.000 0.257 54 G HA3 0.610 4.570 3.960 -0.000 0.000 0.257 54 G C -0.443 174.270 174.900 -0.312 0.000 1.238 54 G CA -0.280 44.664 45.100 -0.259 0.000 0.838 54 G HN 0.631 nan 8.290 nan 0.000 0.547 55 L N 0.018 121.031 121.223 -0.349 0.000 2.307 55 L HA 0.575 4.915 4.340 -0.000 0.000 0.252 55 L C 1.218 177.885 176.870 -0.338 0.000 1.191 55 L CA -1.062 53.476 54.840 -0.503 0.000 1.206 55 L CB 1.093 42.704 42.059 -0.747 0.000 1.687 55 L HN 0.664 nan 8.230 nan 0.000 0.520 56 T N -2.447 111.915 114.554 -0.319 0.000 2.732 56 T HA 0.295 4.645 4.350 -0.000 0.000 0.287 56 T C -0.085 174.546 174.700 -0.114 0.000 0.993 56 T CA -0.664 61.358 62.100 -0.129 0.000 0.966 56 T CB 0.506 69.378 68.868 0.007 0.000 1.047 56 T HN 0.360 nan 8.240 nan 0.000 0.527 57 N N 0.892 119.553 118.700 -0.065 0.000 2.478 57 N HA 0.259 4.999 4.740 -0.000 0.000 0.275 57 N C 0.428 175.893 175.510 -0.075 0.000 1.221 57 N CA -0.695 52.305 53.050 -0.085 0.000 0.979 57 N CB 0.064 38.515 38.487 -0.059 0.000 1.202 57 N HN 0.949 nan 8.380 nan 0.000 0.564 58 N N 0.255 118.877 118.700 -0.130 0.000 2.701 58 N HA -0.294 4.446 4.740 -0.000 0.000 0.252 58 N C -0.993 174.466 175.510 -0.084 0.000 1.002 58 N CA 0.274 53.251 53.050 -0.121 0.000 0.758 58 N CB -0.876 37.644 38.487 0.055 0.000 0.937 58 N HN 0.484 nan 8.380 nan 0.000 0.538 59 N N 1.014 119.585 118.700 -0.215 0.000 2.776 59 N HA 0.161 4.901 4.740 -0.000 0.000 0.245 59 N C -1.546 173.924 175.510 -0.066 0.000 1.121 59 N CA -0.362 52.677 53.050 -0.017 0.000 0.852 59 N CB 0.098 38.593 38.487 0.014 0.000 1.142 59 N HN 0.128 nan 8.380 nan 0.000 0.514 60 Y N 3.094 123.453 120.300 0.098 0.000 2.480 60 Y HA 0.253 4.803 4.550 -0.000 0.000 0.341 60 Y C 0.645 176.622 175.900 0.129 0.000 1.031 60 Y CA -0.757 57.400 58.100 0.094 0.000 1.295 60 Y CB 0.625 39.143 38.460 0.097 0.000 1.162 60 Y HN 0.286 nan 8.280 nan 0.000 0.523 61 I N 4.603 125.300 120.570 0.212 0.000 2.311 61 I HA -0.013 4.157 4.170 -0.000 0.000 0.297 61 I C 1.286 177.556 176.117 0.255 0.000 1.131 61 I CA 0.011 61.444 61.300 0.221 0.000 1.289 61 I CB -0.249 37.845 38.000 0.157 0.000 1.446 61 I HN 0.728 nan 8.210 nan 0.000 0.524 62 T N 0.479 115.204 114.554 0.286 0.000 3.065 62 T HA 0.115 4.465 4.350 -0.000 0.000 0.252 62 T C 0.755 175.713 174.700 0.430 0.000 1.099 62 T CA 0.161 62.456 62.100 0.325 0.000 1.063 62 T CB 0.093 69.132 68.868 0.284 0.000 0.948 62 T HN 0.425 nan 8.240 nan 0.000 0.506 63 T N 1.672 116.427 114.554 0.335 0.000 3.011 63 T HA 0.560 4.910 4.350 -0.000 0.000 0.303 63 T C -1.205 173.481 174.700 -0.022 0.000 0.997 63 T CA -0.582 61.617 62.100 0.166 0.000 1.007 63 T CB 1.901 70.865 68.868 0.161 0.000 1.017 63 T HN 0.071 nan 8.240 nan 0.000 0.443 64 S N 3.635 119.051 115.700 -0.474 0.000 2.756 64 S HA 0.702 5.172 4.470 -0.000 0.000 0.303 64 S C -0.311 173.935 174.600 -0.591 0.000 1.135 64 S CA -0.800 57.161 58.200 -0.400 0.000 1.066 64 S CB 0.347 63.421 63.200 -0.211 0.000 1.008 64 S HN 0.740 nan 8.310 nan 0.000 0.482 65 I N -0.146 120.229 120.570 -0.326 0.000 2.828 65 I HA 0.647 4.817 4.170 -0.000 0.000 0.302 65 I C -0.475 175.556 176.117 -0.143 0.000 1.101 65 I CA -1.114 60.055 61.300 -0.218 0.000 1.031 65 I CB 1.861 39.812 38.000 -0.081 0.000 1.231 65 I HN 0.389 nan 8.210 nan 0.000 0.427 74 T N 1.353 115.909 114.554 0.003 0.000 2.812 74 T HA 0.563 4.913 4.350 -0.000 0.000 0.282 74 T C -0.834 173.849 174.700 -0.027 0.000 0.990 74 T CA -0.440 61.632 62.100 -0.048 0.000 0.960 74 T CB 1.016 69.842 68.868 -0.070 0.000 0.948 74 T HN 0.297 nan 8.240 nan 0.000 0.438 75 L N 4.899 126.088 121.223 -0.057 0.000 2.282 75 L HA 0.699 5.039 4.340 -0.000 0.000 0.288 75 L C -0.935 175.934 176.870 -0.002 0.000 1.033 75 L CA -0.332 54.493 54.840 -0.026 0.000 0.807 75 L CB 0.961 42.991 42.059 -0.049 0.000 1.209 75 L HN 0.433 nan 8.230 nan 0.000 0.423 76 V N 4.462 124.430 119.914 0.090 0.000 2.459 76 V HA 0.545 4.665 4.120 -0.000 0.000 0.295 76 V C -0.546 175.704 176.094 0.260 0.000 1.029 76 V CA -0.472 61.930 62.300 0.172 0.000 0.874 76 V CB 1.490 33.452 31.823 0.231 0.000 0.985 76 V HN 0.911 nan 8.190 nan 0.000 0.438 77 c N 3.167 121.909 118.600 0.236 0.000 2.712 77 c HA 0.995 5.565 4.570 -0.000 0.000 0.308 77 c C 0.597 174.864 174.090 0.295 0.000 1.201 77 c CA -0.665 55.784 56.329 0.200 0.000 1.554 77 c CB 1.215 43.795 42.510 0.117 0.000 2.117 77 c HN 1.114 nan 8.230 nan 0.000 0.480 78 G N 0.233 109.227 108.800 0.322 0.000 2.694 78 G HA2 0.563 4.523 3.960 -0.000 0.000 0.290 78 G HA3 0.563 4.523 3.960 -0.000 0.000 0.290 78 G C 0.603 175.640 174.900 0.228 0.000 1.386 78 G CA 0.384 45.684 45.100 0.334 0.000 0.872 78 G HN 0.813 nan 8.290 nan 0.000 0.475 79 T N -1.582 113.115 114.554 0.238 0.000 2.881 79 T HA -0.140 4.210 4.350 -0.000 0.000 0.270 79 T C 1.293 176.090 174.700 0.161 0.000 1.068 79 T CA 1.266 63.472 62.100 0.177 0.000 1.131 79 T CB -0.325 68.698 68.868 0.259 0.000 0.871 79 T HN 1.216 nan 8.240 nan 0.000 0.479 80 N N 2.582 121.421 118.700 0.232 0.000 2.688 80 N HA -0.301 4.439 4.740 -0.000 0.000 0.258 80 N C 0.321 175.928 175.510 0.161 0.000 1.016 80 N CA 1.102 54.288 53.050 0.226 0.000 0.747 80 N CB -2.232 36.389 38.487 0.223 0.000 0.895 80 N HN 0.843 nan 8.380 nan 0.000 0.543 81 N N -1.157 117.645 118.700 0.169 0.000 2.909 81 N HA -0.218 4.522 4.740 -0.000 0.000 0.242 81 N C 0.504 176.104 175.510 0.150 0.000 0.975 81 N CA 1.421 54.560 53.050 0.148 0.000 0.921 81 N CB -1.293 37.262 38.487 0.113 0.000 1.112 81 N HN 1.367 nan 8.380 nan 0.000 0.581 82 G N 0.145 109.042 108.800 0.163 0.000 2.145 82 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.176 82 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.176 82 G C -0.543 174.476 174.900 0.198 0.000 1.013 82 G CA 0.215 45.437 45.100 0.202 0.000 0.689 82 G HN 0.513 nan 8.290 nan 0.000 0.506 83 N N 0.498 119.252 118.700 0.090 0.000 2.697 83 N HA 0.333 5.073 4.740 -0.000 0.000 0.253 83 N C -2.907 172.558 175.510 -0.074 0.000 1.604 83 N CA -1.045 52.026 53.050 0.034 0.000 0.772 83 N CB 1.433 39.954 38.487 0.057 0.000 1.267 83 N HN 0.020 nan 8.380 nan 0.000 0.510 84 P HA -0.082 nan 4.420 nan 0.000 0.260 84 P C -0.618 176.553 177.300 -0.216 0.000 1.147 84 P CA 0.975 63.942 63.100 -0.222 0.000 0.758 84 P CB 0.398 31.883 31.700 -0.359 0.000 0.744 85 K N 2.599 122.830 120.400 -0.282 0.000 2.527 85 K HA 0.555 4.875 4.320 -0.000 0.000 0.260 85 K C -1.602 174.490 176.600 -0.847 0.000 0.937 85 K CA -0.634 55.313 56.287 -0.567 0.000 0.826 85 K CB 1.398 33.500 32.500 -0.663 0.000 1.359 85 K HN 0.370 nan 8.250 nan 0.000 0.434 86 c N 2.416 120.497 118.600 -0.864 0.000 2.529 86 c HA 0.681 5.251 4.570 -0.000 0.000 0.329 86 c C -0.914 172.734 174.090 -0.736 0.000 1.194 86 c CA -0.688 55.255 56.329 -0.644 0.000 1.779 86 c CB 0.516 42.780 42.510 -0.410 0.000 2.322 86 c HN 0.726 nan 8.230 nan 0.000 0.500 87 W N 0.658 121.922 121.300 -0.059 0.000 3.032 87 W HA 0.440 5.100 4.660 -0.000 0.000 0.341 87 W C -0.494 175.996 176.519 -0.047 0.000 1.202 87 W CA -0.749 56.566 57.345 -0.051 0.000 1.132 87 W CB 1.140 30.583 29.460 -0.029 0.000 1.465 87 W HN 0.383 nan 8.180 nan 0.000 0.576 88 K N 0.988 121.512 120.400 0.208 0.000 2.098 88 K HA 0.159 4.479 4.320 -0.000 0.000 0.244 88 K C 0.702 177.381 176.600 0.132 0.000 1.014 88 K CA -0.642 55.716 56.287 0.118 0.000 0.917 88 K CB 1.235 33.774 32.500 0.065 0.000 1.072 88 K HN 0.363 nan 8.250 nan 0.000 0.477 89 I N 1.950 122.590 120.570 0.116 0.000 2.423 89 I HA -0.271 3.899 4.170 -0.000 0.000 0.254 89 I C 1.185 177.338 176.117 0.059 0.000 1.151 89 I CA 1.686 63.064 61.300 0.131 0.000 1.421 89 I CB -0.405 37.715 38.000 0.201 0.000 1.079 89 I HN 0.646 nan 8.210 nan 0.000 0.431 90 D N -0.528 119.898 120.400 0.043 0.000 2.349 90 D HA 0.138 4.778 4.640 -0.000 0.000 0.224 90 D C 1.750 178.039 176.300 -0.017 0.000 1.029 90 D CA 0.799 54.803 54.000 0.006 0.000 0.879 90 D CB -0.410 40.396 40.800 0.010 0.000 0.906 90 D HN 0.414 nan 8.370 nan 0.000 0.528 91 G N 0.025 108.822 108.800 -0.005 0.000 2.194 91 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.236 91 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.236 91 G C 0.449 175.377 174.900 0.046 0.000 0.987 91 G CA 0.315 45.377 45.100 -0.064 0.000 0.635 91 G HN 0.834 nan 8.290 nan 0.000 0.520 92 S N 0.570 116.318 115.700 0.080 0.000 2.579 92 S HA 0.479 4.949 4.470 -0.000 0.000 0.275 92 S C -0.048 174.666 174.600 0.190 0.000 1.345 92 S CA 0.042 58.304 58.200 0.104 0.000 1.031 92 S CB 1.444 64.675 63.200 0.052 0.000 0.892 92 S HN 0.232 nan 8.310 nan 0.000 0.529 93 D N 0.835 121.327 120.400 0.154 0.000 2.362 93 D HA 0.230 4.870 4.640 -0.000 0.000 0.242 93 D C -0.323 175.948 176.300 -0.048 0.000 1.132 93 D CA 0.063 54.123 54.000 0.100 0.000 0.907 93 D CB 0.396 41.229 40.800 0.055 0.000 1.195 93 D HN 0.662 nan 8.370 nan 0.000 0.429 94 D N 1.196 121.493 120.400 -0.172 0.000 2.358 94 D HA 0.078 4.718 4.640 -0.000 0.000 0.258 94 D C -1.767 174.294 176.300 -0.398 0.000 1.223 94 D CA -1.584 52.267 54.000 -0.249 0.000 0.886 94 D CB 1.141 41.753 40.800 -0.314 0.000 1.120 94 D HN 0.017 nan 8.370 nan 0.000 0.482 95 P HA -0.115 nan 4.420 nan 0.000 0.218 95 P C 0.585 177.525 177.300 -0.600 0.000 1.148 95 P CA 1.233 64.076 63.100 -0.427 0.000 0.822 95 P CB 0.207 31.782 31.700 -0.210 0.000 0.784 96 K N -1.987 118.169 120.400 -0.406 0.000 2.487 96 K HA 0.004 4.324 4.320 -0.000 0.000 0.192 96 K C -0.069 176.400 176.600 -0.219 0.000 1.027 96 K CA 0.148 56.276 56.287 -0.265 0.000 1.054 96 K CB -0.348 32.046 32.500 -0.177 0.000 0.824 96 K HN 0.259 nan 8.250 nan 0.000 0.510 97 H N -0.032 118.927 119.070 -0.185 0.000 2.861 97 H HA -0.160 4.396 4.556 -0.000 0.000 0.289 97 H C -0.377 174.790 175.328 -0.268 0.000 1.176 97 H CA 0.554 56.475 56.048 -0.211 0.000 1.146 97 H CB -1.873 27.798 29.762 -0.153 0.000 1.330 97 H HN 0.285 nan 8.280 nan 0.000 0.379 98 R N 0.107 120.428 120.500 -0.299 0.000 2.640 98 R HA 0.247 4.587 4.340 -0.000 0.000 0.270 98 R C 1.437 177.492 176.300 -0.408 0.000 1.024 98 R CA 0.983 56.799 56.100 -0.474 0.000 1.085 98 R CB 0.608 30.337 30.300 -0.950 0.000 0.963 98 R HN 0.466 nan 8.270 nan 0.000 0.426 99 G N 2.203 110.845 108.800 -0.263 0.000 3.410 99 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.127 99 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.127 99 G C -0.822 174.050 174.900 -0.046 0.000 1.332 99 G CA -0.600 44.398 45.100 -0.170 0.000 1.156 99 G HN 0.598 nan 8.290 nan 0.000 0.591 100 R N 0.811 121.262 120.500 -0.082 0.000 2.585 100 R HA 0.444 4.784 4.340 -0.000 0.000 0.275 100 R C 1.166 177.440 176.300 -0.044 0.000 1.018 100 R CA 0.991 57.039 56.100 -0.087 0.000 1.072 100 R CB 0.503 30.775 30.300 -0.047 0.000 0.953 100 R HN 1.601 nan 8.270 nan 0.000 0.419 101 G N 1.721 110.523 108.800 0.004 0.000 2.284 101 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.247 101 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.247 101 G C 0.402 175.396 174.900 0.156 0.000 1.012 101 G CA 0.509 45.675 45.100 0.109 0.000 0.618 101 G HN 0.707 nan 8.290 nan 0.000 0.521 102 Y N 1.045 121.385 120.300 0.068 0.000 2.509 102 Y HA 0.634 5.184 4.550 -0.000 0.000 0.270 102 Y C 1.637 177.579 175.900 0.070 0.000 1.103 102 Y CA 1.093 59.254 58.100 0.101 0.000 1.278 102 Y CB 0.591 39.060 38.460 0.016 0.000 1.087 102 Y HN 0.709 nan 8.280 nan 0.000 0.542 103 A N 0.185 123.095 122.820 0.150 0.000 2.539 103 A HA 0.627 4.947 4.320 -0.000 0.000 0.296 103 A C -2.815 174.776 177.584 0.012 0.000 1.073 103 A CA -1.728 50.372 52.037 0.104 0.000 0.700 103 A CB 1.195 20.255 19.000 0.099 0.000 1.296 103 A HN -0.198 nan 8.150 nan 0.000 0.405 104 P HA 0.250 nan 4.420 nan 0.000 0.279 104 P C -0.188 177.092 177.300 -0.034 0.000 1.282 104 P CA 0.016 63.145 63.100 0.049 0.000 0.788 104 P CB 0.514 32.291 31.700 0.128 0.000 1.139 105 Y N -1.441 118.906 120.300 0.078 0.000 2.475 105 Y HA -0.010 4.540 4.550 -0.000 0.000 0.289 105 Y C 1.713 177.656 175.900 0.071 0.000 1.121 105 Y CA 0.871 59.013 58.100 0.069 0.000 1.257 105 Y CB 0.351 38.840 38.460 0.048 0.000 1.026 105 Y HN 0.368 nan 8.280 nan 0.000 0.555 106 Q N -0.481 119.427 119.800 0.179 0.000 2.501 106 Q HA 0.241 4.580 4.340 -0.000 0.000 0.288 106 Q C -1.309 174.681 176.000 -0.016 0.000 1.051 106 Q CA -1.222 54.629 55.803 0.079 0.000 0.788 106 Q CB 1.118 29.892 28.738 0.059 0.000 1.469 106 Q HN -0.001 nan 8.270 nan 0.000 0.416 107 N N 1.078 119.631 118.700 -0.245 0.000 2.414 107 N HA 0.134 4.874 4.740 -0.000 0.000 0.268 107 N C -1.472 173.964 175.510 -0.122 0.000 1.286 107 N CA 1.072 53.895 53.050 -0.379 0.000 0.896 107 N CB 0.286 38.148 38.487 -1.042 0.000 1.093 107 N HN 0.705 nan 8.380 nan 0.000 0.480 108 S N 1.572 117.275 115.700 0.005 0.000 2.615 108 S HA 0.290 4.760 4.470 -0.000 0.000 0.268 108 S C -1.009 173.673 174.600 0.137 0.000 1.146 108 S CA -1.220 57.022 58.200 0.069 0.000 0.818 108 S CB 0.807 64.052 63.200 0.075 0.000 1.111 108 S HN 0.540 nan 8.310 nan 0.000 0.465 109 K N 0.953 121.442 120.400 0.149 0.000 2.350 109 K HA 0.507 4.827 4.320 -0.000 0.000 0.279 109 K C -0.258 176.454 176.600 0.187 0.000 1.027 109 K CA -0.313 56.086 56.287 0.187 0.000 0.969 109 K CB 0.411 33.009 32.500 0.163 0.000 0.954 109 K HN 0.780 nan 8.250 nan 0.000 0.474 110 V N 0.226 120.276 119.914 0.226 0.000 3.001 110 V HA 0.584 4.704 4.120 -0.000 0.000 0.314 110 V C -0.794 175.449 176.094 0.249 0.000 1.099 110 V CA -0.703 61.734 62.300 0.230 0.000 0.989 110 V CB 2.041 34.012 31.823 0.247 0.000 1.040 110 V HN 0.718 nan 8.190 nan 0.000 0.434 111 T N 5.064 119.768 114.554 0.249 0.000 2.833 111 T HA 0.713 5.063 4.350 -0.000 0.000 0.297 111 T C -0.674 174.229 174.700 0.338 0.000 1.015 111 T CA 0.016 62.281 62.100 0.275 0.000 0.963 111 T CB 0.689 69.680 68.868 0.205 0.000 0.955 111 T HN 0.932 nan 8.240 nan 0.000 0.449 112 I N 5.260 126.022 120.570 0.321 0.000 2.644 112 I HA 0.680 4.850 4.170 -0.000 0.000 0.291 112 I C -1.517 174.739 176.117 0.233 0.000 1.180 112 I CA -1.258 60.176 61.300 0.224 0.000 1.040 112 I CB 1.234 39.312 38.000 0.130 0.000 1.255 112 I HN 0.738 nan 8.210 nan 0.000 0.422 113 I N 3.785 124.467 120.570 0.187 0.000 2.934 113 I HA 0.806 4.976 4.170 -0.000 0.000 0.306 113 I C -0.976 175.215 176.117 0.122 0.000 1.110 113 I CA -0.528 60.890 61.300 0.196 0.000 1.019 113 I CB 2.368 40.530 38.000 0.270 0.000 1.227 113 I HN 0.560 nan 8.210 nan 0.000 0.434 114 S N 2.450 118.237 115.700 0.145 0.000 2.548 114 S HA 0.717 5.187 4.470 -0.000 0.000 0.286 114 S C -1.396 173.337 174.600 0.222 0.000 1.098 114 S CA -0.636 57.648 58.200 0.140 0.000 0.930 114 S CB 1.780 65.038 63.200 0.097 0.000 1.070 114 S HN 0.858 nan 8.310 nan 0.000 0.480 115 Y N 1.912 122.252 120.300 0.067 0.000 2.330 115 Y HA 0.389 4.939 4.550 -0.000 0.000 0.324 115 Y C -0.292 175.643 175.900 0.058 0.000 1.093 115 Y CA -0.367 57.778 58.100 0.074 0.000 1.103 115 Y CB 1.058 39.573 38.460 0.091 0.000 1.183 115 Y HN 0.909 nan 8.280 nan 0.000 0.433 116 N N 4.889 123.392 118.700 -0.329 0.000 2.735 116 N HA -0.260 4.480 4.740 -0.000 0.000 0.248 116 N C 0.009 175.498 175.510 -0.035 0.000 1.083 116 N CA 1.745 54.676 53.050 -0.197 0.000 0.703 116 N CB -0.867 37.527 38.487 -0.155 0.000 1.005 116 N HN 1.020 nan 8.380 nan 0.000 0.550 117 E N -4.603 115.593 120.200 -0.005 0.000 4.028 117 E HA -0.253 4.097 4.350 -0.000 0.000 0.343 117 E C -0.554 176.087 176.600 0.068 0.000 0.700 117 E CA 1.300 57.719 56.400 0.032 0.000 1.288 117 E CB -1.943 27.766 29.700 0.015 0.000 1.677 117 E HN 0.571 nan 8.360 nan 0.000 0.424 118 c N 1.570 120.222 118.600 0.086 0.000 2.435 118 c HA 0.494 5.064 4.570 -0.000 0.000 0.375 118 c C 0.824 174.960 174.090 0.077 0.000 1.281 118 c CA -0.702 55.681 56.329 0.088 0.000 1.963 118 c CB 0.455 43.026 42.510 0.102 0.000 2.490 118 c HN 0.106 nan 8.230 nan 0.000 0.557 119 V N 4.938 124.874 119.914 0.036 0.000 2.513 119 V HA 0.603 4.723 4.120 -0.000 0.000 0.299 119 V C -0.289 175.572 176.094 -0.389 0.000 1.035 119 V CA -0.343 61.913 62.300 -0.073 0.000 0.889 119 V CB 1.480 33.324 31.823 0.036 0.000 0.988 119 V HN 0.671 nan 8.190 nan 0.000 0.440 120 L N 3.684 124.634 121.223 -0.456 0.000 2.401 120 L HA 0.849 5.189 4.340 -0.000 0.000 0.266 120 L C -0.261 176.101 176.870 -0.846 0.000 0.991 120 L CA -0.056 54.286 54.840 -0.831 0.000 0.818 120 L CB 2.216 43.896 42.059 -0.633 0.000 1.321 120 L HN 0.696 nan 8.230 nan 0.000 0.413 121 S N -0.114 114.900 115.700 -1.142 0.000 2.535 121 S HA 0.394 4.864 4.470 -0.000 0.000 0.272 121 S C -0.868 173.638 174.600 -0.156 0.000 1.149 121 S CA -0.608 57.321 58.200 -0.452 0.000 0.888 121 S CB 1.333 64.270 63.200 -0.438 0.000 1.110 121 S HN 0.760 nan 8.310 nan 0.000 0.463 122 D N 3.035 123.609 120.400 0.291 0.000 2.342 122 D HA 0.159 4.799 4.640 -0.000 0.000 0.221 122 D C 0.331 176.751 176.300 0.199 0.000 1.101 122 D CA -0.198 53.992 54.000 0.317 0.000 0.837 122 D CB -0.366 40.655 40.800 0.368 0.000 0.938 122 D HN 0.560 nan 8.370 nan 0.000 0.508 123 I N 1.392 122.065 120.570 0.172 0.000 2.517 123 I HA -0.013 4.157 4.170 -0.000 0.000 0.285 123 I C 0.354 176.581 176.117 0.183 0.000 1.106 123 I CA -0.526 60.880 61.300 0.176 0.000 1.402 123 I CB 0.138 38.241 38.000 0.171 0.000 1.399 123 I HN -0.197 nan 8.210 nan 0.000 0.535 124 N N 6.638 125.447 118.700 0.181 0.000 2.357 124 N HA -0.040 4.700 4.740 -0.000 0.000 0.257 124 N C 0.804 176.463 175.510 0.249 0.000 1.250 124 N CA 0.276 53.439 53.050 0.188 0.000 0.862 124 N CB 0.558 39.159 38.487 0.189 0.000 1.066 124 N HN 0.570 nan 8.380 nan 0.000 0.468 125 I N -1.596 119.086 120.570 0.187 0.000 3.875 125 I HA 0.209 4.379 4.170 -0.000 0.000 0.329 125 I C -0.031 176.217 176.117 0.219 0.000 1.295 125 I CA -0.232 61.175 61.300 0.178 0.000 1.129 125 I CB -0.071 37.966 38.000 0.062 0.000 1.008 125 I HN 0.291 nan 8.210 nan 0.000 0.413 126 S N 0.282 116.087 115.700 0.175 0.000 2.550 126 S HA 0.393 4.863 4.470 -0.000 0.000 0.270 126 S C -0.741 173.635 174.600 -0.373 0.000 1.145 126 S CA -0.970 57.185 58.200 -0.074 0.000 0.852 126 S CB 1.965 65.115 63.200 -0.084 0.000 1.119 126 S HN 0.266 nan 8.310 nan 0.000 0.465 127 K N 1.018 120.923 120.400 -0.824 0.000 2.412 127 K HA 0.127 4.447 4.320 -0.000 0.000 0.281 127 K C -0.076 176.359 176.600 -0.276 0.000 1.027 127 K CA 0.538 56.410 56.287 -0.692 0.000 0.989 127 K CB -0.097 32.003 32.500 -0.666 0.000 0.935 127 K HN 0.796 nan 8.250 nan 0.000 0.475 128 E N 0.392 120.498 120.200 -0.156 0.000 2.791 128 E HA -0.222 4.128 4.350 -0.000 0.000 0.271 128 E C 0.258 176.818 176.600 -0.068 0.000 1.044 128 E CA 0.441 56.792 56.400 -0.081 0.000 0.814 128 E CB -1.677 27.976 29.700 -0.078 0.000 1.400 128 E HN 0.849 nan 8.360 nan 0.000 0.423 129 G N 0.323 109.083 108.800 -0.065 0.000 2.588 129 G HA2 0.528 4.488 3.960 -0.000 0.000 0.281 129 G HA3 0.528 4.488 3.960 -0.000 0.000 0.281 129 G C 0.300 175.186 174.900 -0.025 0.000 1.236 129 G CA -0.689 44.382 45.100 -0.049 0.000 0.969 129 G HN 0.143 nan 8.290 nan 0.000 0.504 130 I N -0.102 120.448 120.570 -0.033 0.000 2.575 130 I HA 0.144 4.314 4.170 -0.000 0.000 0.285 130 I C 0.408 176.524 176.117 -0.003 0.000 1.085 130 I CA -0.626 60.659 61.300 -0.024 0.000 1.403 130 I CB 1.363 39.337 38.000 -0.042 0.000 1.409 130 I HN 0.233 nan 8.210 nan 0.000 0.557 131 K N 6.865 127.269 120.400 0.008 0.000 2.349 131 K HA 0.302 4.622 4.320 -0.000 0.000 0.288 131 K C -0.805 175.814 176.600 0.032 0.000 1.058 131 K CA 0.249 56.553 56.287 0.029 0.000 0.953 131 K CB 0.432 32.944 32.500 0.019 0.000 0.997 131 K HN 0.512 nan 8.250 nan 0.000 0.477 132 R N 3.110 123.659 120.500 0.081 0.000 2.774 132 R HA 0.339 4.679 4.340 -0.000 0.000 0.272 132 R C -1.256 175.187 176.300 0.239 0.000 1.000 132 R CA -0.958 55.221 56.100 0.132 0.000 0.906 132 R CB 1.328 31.713 30.300 0.142 0.000 1.227 132 R HN 0.685 nan 8.270 nan 0.000 0.468 133 W N 3.791 125.128 121.300 0.062 0.000 2.349 133 W HA 0.420 5.080 4.660 -0.000 0.000 0.309 133 W C -1.109 175.585 176.519 0.291 0.000 1.083 133 W CA -0.522 56.882 57.345 0.098 0.000 1.224 133 W CB 1.029 30.504 29.460 0.025 0.000 1.256 133 W HN 0.441 nan 8.180 nan 0.000 0.461 134 R N 4.466 124.743 120.500 -0.370 0.000 2.670 134 R HA 0.395 4.735 4.340 -0.000 0.000 0.289 134 R C -0.430 175.476 176.300 -0.657 0.000 0.965 134 R CA -1.091 54.836 56.100 -0.288 0.000 0.899 134 R CB 2.879 33.135 30.300 -0.074 0.000 1.173 134 R HN 0.459 nan 8.270 nan 0.000 0.456 135 R N 2.712 122.975 120.500 -0.394 0.000 2.254 135 R HA 0.252 4.592 4.340 -0.000 0.000 0.318 135 R C -0.911 175.273 176.300 -0.194 0.000 1.031 135 R CA -0.415 55.451 56.100 -0.391 0.000 0.905 135 R CB 0.543 30.644 30.300 -0.332 0.000 1.050 135 R HN 0.315 nan 8.270 nan 0.000 0.456 136 F N 2.219 122.066 119.950 -0.171 0.000 2.412 136 F HA 0.107 4.634 4.527 -0.000 0.000 0.348 136 F C 0.773 176.539 175.800 -0.057 0.000 1.102 136 F CA -1.115 56.820 58.000 -0.108 0.000 1.196 136 F CB 0.444 39.380 39.000 -0.107 0.000 1.144 136 F HN 0.544 nan 8.300 nan 0.000 0.541 137 D N 1.218 121.731 120.400 0.188 0.000 2.586 137 D HA 0.366 5.006 4.640 -0.000 0.000 0.234 137 D C 0.350 176.702 176.300 0.087 0.000 1.132 137 D CA 1.340 55.412 54.000 0.119 0.000 0.860 137 D CB 0.402 41.281 40.800 0.131 0.000 1.159 137 D HN 0.780 nan 8.370 nan 0.000 0.490 138 G N 2.949 111.762 108.800 0.021 0.000 2.356 138 G HA2 0.137 4.097 3.960 -0.000 0.000 0.281 138 G HA3 0.137 4.097 3.960 -0.000 0.000 0.281 138 G C -2.197 172.679 174.900 -0.039 0.000 1.246 138 G CA -0.424 44.683 45.100 0.012 0.000 0.889 138 G HN 0.312 nan 8.290 nan 0.000 0.486 139 P HA 0.104 nan 4.420 nan 0.000 0.221 139 P C 1.377 178.655 177.300 -0.035 0.000 1.145 139 P CA 1.140 64.224 63.100 -0.026 0.000 0.795 139 P CB 0.076 31.777 31.700 0.002 0.000 0.775 140 c N -1.548 117.036 118.600 -0.027 0.000 2.791 140 c HA 0.631 5.201 4.570 -0.000 0.000 0.270 140 c C 1.323 175.358 174.090 -0.092 0.000 1.257 140 c CA 0.496 56.810 56.329 -0.024 0.000 1.699 140 c CB -1.323 41.202 42.510 0.025 0.000 1.904 140 c HN 0.403 nan 8.230 nan 0.000 0.603 141 G N -0.743 107.956 108.800 -0.168 0.000 2.343 141 G HA2 0.105 4.065 3.960 -0.000 0.000 0.465 141 G HA3 0.105 4.065 3.960 -0.000 0.000 0.465 141 G C -1.109 173.625 174.900 -0.277 0.000 1.282 141 G CA -0.931 43.992 45.100 -0.296 0.000 0.996 141 G HN 0.035 nan 8.290 nan 0.000 0.521 142 Y N 0.583 120.845 120.300 -0.063 0.000 2.258 142 Y HA 0.358 4.908 4.550 -0.000 0.000 0.345 142 Y C 1.375 177.265 175.900 -0.016 0.000 1.303 142 Y CA 0.112 58.204 58.100 -0.013 0.000 1.537 142 Y CB 0.296 38.751 38.460 -0.010 0.000 1.383 142 Y HN 0.415 nan 8.280 nan 0.000 0.606 143 D N 1.470 122.034 120.400 0.274 0.000 2.533 143 D HA 0.100 4.740 4.640 -0.000 0.000 0.236 143 D C -0.619 175.724 176.300 0.071 0.000 1.137 143 D CA 0.846 54.932 54.000 0.144 0.000 0.867 143 D CB 0.178 41.013 40.800 0.060 0.000 1.170 143 D HN 0.302 nan 8.370 nan 0.000 0.474 144 L N 2.615 123.705 121.223 -0.221 0.000 2.388 144 L HA 0.511 4.851 4.340 -0.000 0.000 0.264 144 L C -0.724 175.899 176.870 -0.411 0.000 0.998 144 L CA -1.217 53.277 54.840 -0.577 0.000 0.817 144 L CB 1.600 42.843 42.059 -1.360 0.000 1.338 144 L HN 0.374 nan 8.230 nan 0.000 0.414 145 Y N -0.891 119.226 120.300 -0.305 0.000 2.562 145 Y HA 0.709 5.259 4.550 -0.000 0.000 0.345 145 Y C -0.186 175.861 175.900 0.245 0.000 1.045 145 Y CA -1.273 56.835 58.100 0.013 0.000 1.028 145 Y CB 0.976 39.444 38.460 0.013 0.000 1.297 145 Y HN 0.585 nan 8.280 nan 0.000 0.463 146 T N 0.272 115.133 114.554 0.512 0.000 2.904 146 T HA 0.744 5.094 4.350 -0.000 0.000 0.290 146 T C 0.527 175.346 174.700 0.199 0.000 1.018 146 T CA -0.238 61.996 62.100 0.224 0.000 1.075 146 T CB 1.086 69.900 68.868 -0.090 0.000 0.986 146 T HN 1.118 nan 8.240 nan 0.000 0.523 147 A N 1.576 124.413 122.820 0.027 0.000 2.327 147 A HA 0.397 4.717 4.320 -0.000 0.000 0.255 147 A C 0.203 177.791 177.584 0.007 0.000 1.099 147 A CA -0.696 51.379 52.037 0.063 0.000 0.801 147 A CB -0.444 18.548 19.000 -0.014 0.000 1.062 147 A HN 0.889 nan 8.150 nan 0.000 0.496 148 D N 0.572 120.982 120.400 0.018 0.000 2.583 148 D HA 0.097 4.737 4.640 -0.000 0.000 0.232 148 D C 0.638 176.910 176.300 -0.047 0.000 1.128 148 D CA 1.745 55.736 54.000 -0.014 0.000 0.859 148 D CB -0.257 40.537 40.800 -0.009 0.000 1.169 148 D HN 0.612 nan 8.370 nan 0.000 0.481 149 N N 0.067 118.734 118.700 -0.055 0.000 2.863 149 N HA -0.229 4.511 4.740 -0.000 0.000 0.245 149 N C 0.846 176.286 175.510 -0.118 0.000 1.001 149 N CA 0.525 53.533 53.050 -0.069 0.000 0.901 149 N CB -0.920 37.541 38.487 -0.043 0.000 1.124 149 N HN 0.215 nan 8.380 nan 0.000 0.582 150 V N 0.036 119.849 119.914 -0.170 0.000 2.427 150 V HA -0.066 4.054 4.120 -0.000 0.000 0.248 150 V C 1.090 176.950 176.094 -0.391 0.000 1.051 150 V CA 1.177 63.313 62.300 -0.274 0.000 1.048 150 V CB -0.129 31.434 31.823 -0.432 0.000 0.666 150 V HN 0.296 nan 8.190 nan 0.000 0.456 151 I N 1.153 121.512 120.570 -0.352 0.000 2.359 151 I HA 0.398 4.568 4.170 -0.000 0.000 0.294 151 I C -2.406 173.548 176.117 -0.271 0.000 0.987 151 I CA -3.121 57.902 61.300 -0.463 0.000 1.225 151 I CB 0.849 38.690 38.000 -0.266 0.000 1.366 151 I HN 0.098 nan 8.210 nan 0.000 0.466 152 P HA 0.256 nan 4.420 nan 0.000 0.274 152 P C 0.393 177.676 177.300 -0.029 0.000 1.237 152 P CA -0.475 62.585 63.100 -0.067 0.000 0.793 152 P CB 0.771 32.493 31.700 0.036 0.000 0.977 153 K N 0.562 120.964 120.400 0.004 0.000 2.211 153 K HA -0.208 4.112 4.320 -0.000 0.000 0.204 153 K C 1.362 177.984 176.600 0.037 0.000 1.047 153 K CA 1.619 57.918 56.287 0.019 0.000 0.935 153 K CB -0.410 32.103 32.500 0.023 0.000 0.728 153 K HN 0.466 nan 8.250 nan 0.000 0.452 154 D N 0.141 120.570 120.400 0.048 0.000 2.309 154 D HA -0.065 4.575 4.640 -0.000 0.000 0.212 154 D C 0.863 177.204 176.300 0.068 0.000 0.968 154 D CA 1.248 55.287 54.000 0.065 0.000 0.882 154 D CB 0.064 40.915 40.800 0.084 0.000 0.918 154 D HN 0.332 nan 8.370 nan 0.000 0.503 155 G N -1.063 107.767 108.800 0.049 0.000 2.584 155 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.229 155 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.229 155 G C -0.593 174.341 174.900 0.056 0.000 1.320 155 G CA -0.182 44.950 45.100 0.052 0.000 0.891 155 G HN 0.270 nan 8.290 nan 0.000 0.573 156 L N 0.116 121.374 121.223 0.059 0.000 2.334 156 L HA 0.733 5.073 4.340 -0.000 0.000 0.270 156 L C 1.004 177.898 176.870 0.039 0.000 1.018 156 L CA -1.068 53.800 54.840 0.047 0.000 0.811 156 L CB 1.764 43.790 42.059 -0.055 0.000 1.271 156 L HN 0.535 nan 8.230 nan 0.000 0.443 157 R N 0.969 121.476 120.500 0.011 0.000 2.629 157 R HA 0.434 4.774 4.340 -0.000 0.000 0.408 157 R C -0.321 175.900 176.300 -0.131 0.000 1.057 157 R CA -0.287 55.782 56.100 -0.051 0.000 1.119 157 R CB 1.159 31.430 30.300 -0.049 0.000 1.403 157 R HN 0.879 nan 8.270 nan 0.000 0.576 158 G N -0.481 108.256 108.800 -0.105 0.000 2.376 158 G HA2 0.479 4.439 3.960 -0.000 0.000 0.302 158 G HA3 0.479 4.439 3.960 -0.000 0.000 0.302 158 G C -1.867 172.997 174.900 -0.060 0.000 1.586 158 G CA -0.113 44.931 45.100 -0.094 0.000 0.907 158 G HN 0.222 nan 8.290 nan 0.000 0.655 159 A N 0.202 123.052 122.820 0.050 0.000 2.565 159 A HA 1.038 5.358 4.320 -0.000 0.000 0.298 159 A C -1.002 176.719 177.584 0.228 0.000 1.062 159 A CA -0.103 51.923 52.037 -0.019 0.000 0.723 159 A CB 0.845 19.762 19.000 -0.137 0.000 1.282 159 A HN 2.369 nan 8.150 nan 0.000 0.400 160 F N -0.337 119.637 119.950 0.042 0.000 2.741 160 F HA 0.761 5.288 4.527 -0.000 0.000 0.311 160 F C -1.527 174.318 175.800 0.075 0.000 1.149 160 F CA -1.227 56.818 58.000 0.075 0.000 0.930 160 F CB 0.976 40.011 39.000 0.058 0.000 1.312 160 F HN 0.402 nan 8.300 nan 0.000 0.450 161 V N 1.498 121.519 119.914 0.178 0.000 2.483 161 V HA 0.638 4.758 4.120 -0.000 0.000 0.295 161 V C -1.330 174.831 176.094 0.112 0.000 1.035 161 V CA -0.157 62.098 62.300 -0.075 0.000 0.896 161 V CB 1.516 33.024 31.823 -0.525 0.000 0.986 161 V HN 0.827 nan 8.190 nan 0.000 0.447 162 D N 2.680 123.168 120.400 0.147 0.000 2.947 162 D HA 0.329 4.969 4.640 -0.000 0.000 0.224 162 D C -0.641 175.766 176.300 0.178 0.000 1.230 162 D CA -0.656 53.490 54.000 0.244 0.000 0.871 162 D CB 1.857 42.907 40.800 0.417 0.000 1.671 162 D HN 0.395 nan 8.370 nan 0.000 0.507 163 K N 1.902 122.382 120.400 0.134 0.000 2.401 163 K HA 0.197 4.517 4.320 -0.000 0.000 0.278 163 K C -0.630 176.058 176.600 0.148 0.000 1.018 163 K CA -0.107 56.250 56.287 0.117 0.000 0.981 163 K CB 0.610 33.168 32.500 0.097 0.000 0.933 163 K HN 0.317 nan 8.250 nan 0.000 0.477 164 D N 2.299 122.787 120.400 0.147 0.000 2.464 164 D HA 0.254 4.894 4.640 -0.000 0.000 0.243 164 D C 0.742 177.118 176.300 0.126 0.000 1.104 164 D CA 0.411 54.503 54.000 0.153 0.000 0.883 164 D CB 0.543 41.446 40.800 0.172 0.000 1.050 164 D HN 0.703 nan 8.370 nan 0.000 0.524 165 G N 3.497 112.352 108.800 0.091 0.000 2.634 165 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.318 165 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.318 165 G C 1.225 176.128 174.900 0.005 0.000 1.207 165 G CA 0.869 46.002 45.100 0.055 0.000 0.987 165 G HN 0.480 nan 8.290 nan 0.000 0.547 166 T N 0.376 114.888 114.554 -0.069 0.000 2.904 166 T HA 0.199 4.549 4.350 -0.000 0.000 0.267 166 T C 0.859 175.337 174.700 -0.370 0.000 1.059 166 T CA 1.795 63.721 62.100 -0.289 0.000 1.137 166 T CB -0.108 68.423 68.868 -0.562 0.000 0.879 166 T HN 0.365 nan 8.240 nan 0.000 0.467 167 Y N 1.143 121.461 120.300 0.030 0.000 2.420 167 Y HA 0.421 4.971 4.550 -0.000 0.000 0.334 167 Y C 0.069 175.977 175.900 0.012 0.000 1.094 167 Y CA -1.673 56.439 58.100 0.020 0.000 1.126 167 Y CB 0.744 39.207 38.460 0.005 0.000 1.217 167 Y HN -0.101 nan 8.280 nan 0.000 0.462 168 D N 2.638 123.137 120.400 0.165 0.000 2.351 168 D HA 0.219 4.859 4.640 -0.000 0.000 0.251 168 D C -0.578 175.711 176.300 -0.019 0.000 1.137 168 D CA 0.001 54.030 54.000 0.047 0.000 0.879 168 D CB 0.891 41.695 40.800 0.008 0.000 1.181 168 D HN 0.399 nan 8.370 nan 0.000 0.448 169 K N 0.723 121.061 120.400 -0.103 0.000 2.318 169 K HA 0.520 4.840 4.320 -0.000 0.000 0.249 169 K C -0.884 175.436 176.600 -0.467 0.000 0.942 169 K CA -1.007 55.087 56.287 -0.321 0.000 0.808 169 K CB 2.419 34.632 32.500 -0.477 0.000 1.189 169 K HN 0.097 nan 8.250 nan 0.000 0.428 170 V N 3.037 122.624 119.914 -0.546 0.000 2.439 170 V HA 0.300 4.420 4.120 -0.000 0.000 0.282 170 V C -1.004 174.556 176.094 -0.890 0.000 1.039 170 V CA -0.598 61.404 62.300 -0.497 0.000 0.913 170 V CB 0.257 31.977 31.823 -0.172 0.000 0.983 170 V HN 0.574 nan 8.190 nan 0.000 0.460 171 Y N 5.052 124.938 120.300 -0.690 0.000 2.364 171 Y HA 0.748 5.298 4.550 -0.000 0.000 0.340 171 Y C 0.241 175.684 175.900 -0.761 0.000 0.975 171 Y CA -0.828 56.779 58.100 -0.821 0.000 1.089 171 Y CB 1.859 39.623 38.460 -1.161 0.000 1.192 171 Y HN 0.624 nan 8.280 nan 0.000 0.454 172 I N 0.738 121.049 120.570 -0.433 0.000 2.785 172 I HA 0.758 4.928 4.170 -0.000 0.000 0.302 172 I C -1.764 174.246 176.117 -0.179 0.000 1.069 172 I CA -1.257 59.809 61.300 -0.390 0.000 1.045 172 I CB 2.137 39.735 38.000 -0.671 0.000 1.236 172 I HN 0.344 nan 8.210 nan 0.000 0.429 173 L N 5.027 126.187 121.223 -0.106 0.000 2.346 173 L HA 0.736 5.076 4.340 -0.000 0.000 0.274 173 L C -0.771 176.120 176.870 0.036 0.000 1.007 173 L CA -0.246 54.522 54.840 -0.119 0.000 0.818 173 L CB 1.791 43.781 42.059 -0.115 0.000 1.284 173 L HN 0.723 nan 8.230 nan 0.000 0.424 174 F N -1.459 118.479 119.950 -0.019 0.000 2.713 174 F HA 0.698 5.225 4.527 -0.000 0.000 0.311 174 F C -0.732 175.124 175.800 0.094 0.000 1.141 174 F CA -0.887 57.124 58.000 0.019 0.000 0.939 174 F CB 1.429 40.438 39.000 0.016 0.000 1.325 174 F HN 0.158 nan 8.300 nan 0.000 0.453 175 T N 1.703 116.433 114.554 0.294 0.000 2.756 175 T HA 0.328 4.678 4.350 -0.000 0.000 0.290 175 T C -1.017 173.890 174.700 0.346 0.000 0.985 175 T CA -0.355 61.890 62.100 0.242 0.000 0.955 175 T CB 0.706 69.670 68.868 0.160 0.000 0.930 175 T HN 0.470 nan 8.240 nan 0.000 0.451 176 D N 2.085 122.736 120.400 0.417 0.000 2.329 176 D HA 0.395 5.035 4.640 -0.000 0.000 0.246 176 D C -0.008 176.421 176.300 0.215 0.000 1.111 176 D CA -0.017 54.200 54.000 0.362 0.000 0.941 176 D CB 1.121 42.215 40.800 0.491 0.000 1.169 176 D HN 0.304 nan 8.370 nan 0.000 0.441 177 T N 1.275 115.925 114.554 0.160 0.000 2.786 177 T HA 0.589 4.939 4.350 -0.000 0.000 0.283 177 T C -0.058 174.700 174.700 0.097 0.000 0.992 177 T CA -0.491 61.674 62.100 0.109 0.000 0.954 177 T CB 0.320 69.238 68.868 0.082 0.000 0.934 177 T HN 0.320 nan 8.240 nan 0.000 0.440 178 I N 0.033 120.655 120.570 0.086 0.000 3.343 178 I HA 1.019 5.189 4.170 -0.000 0.000 0.315 178 I C 0.104 176.252 176.117 0.051 0.000 1.153 178 I CA -0.716 60.628 61.300 0.074 0.000 0.952 178 I CB 1.635 39.691 38.000 0.095 0.000 1.287 178 I HN 0.887 nan 8.210 nan 0.000 0.472 179 G N 0.817 109.643 108.800 0.043 0.000 2.612 179 G HA2 0.278 4.238 3.960 -0.000 0.000 0.686 179 G HA3 0.278 4.238 3.960 -0.000 0.000 0.686 179 G C -0.215 174.700 174.900 0.025 0.000 1.274 179 G CA -0.035 45.084 45.100 0.031 0.000 0.849 179 G HN 1.586 nan 8.290 nan 0.000 0.595 180 S N -0.415 115.297 115.700 0.020 0.000 3.334 180 S HA 0.266 4.736 4.470 -0.000 0.000 0.224 180 S C 1.778 176.386 174.600 0.013 0.000 0.959 180 S CA 0.932 59.142 58.200 0.016 0.000 0.815 180 S CB 0.099 63.307 63.200 0.014 0.000 0.861 180 S HN 0.711 nan 8.310 nan 0.000 0.596 181 K N 0.907 121.314 120.400 0.012 0.000 2.057 181 K HA 0.130 4.450 4.320 -0.000 0.000 0.206 181 K C 0.267 176.872 176.600 0.010 0.000 1.050 181 K CA 0.841 57.134 56.287 0.009 0.000 0.935 181 K CB 0.018 32.523 32.500 0.008 0.000 0.715 181 K HN 0.150 nan 8.250 nan 0.000 0.439 182 R N 1.207 121.714 120.500 0.011 0.000 2.310 182 R HA 0.272 4.612 4.340 -0.000 0.000 0.324 182 R C -0.766 175.543 176.300 0.016 0.000 0.955 182 R CA -0.618 55.489 56.100 0.011 0.000 0.830 182 R CB 0.954 31.259 30.300 0.009 0.000 1.154 182 R HN -0.008 nan 8.270 nan 0.000 0.458 183 I N 3.843 124.423 120.570 0.017 0.000 2.337 183 I HA 0.107 4.277 4.170 -0.000 0.000 0.291 183 I C 0.518 176.650 176.117 0.024 0.000 1.046 183 I CA -0.275 61.039 61.300 0.023 0.000 1.324 183 I CB 1.126 39.139 38.000 0.023 0.000 1.409 183 I HN 0.274 nan 8.210 nan 0.000 0.494 184 V N 3.181 123.113 119.914 0.030 0.000 3.001 184 V HA 0.670 4.790 4.120 -0.000 0.000 0.314 184 V C -0.491 175.627 176.094 0.040 0.000 1.099 184 V CA -1.084 61.232 62.300 0.026 0.000 0.989 184 V CB 1.990 33.821 31.823 0.013 0.000 1.040 184 V HN 0.559 nan 8.190 nan 0.000 0.434 185 K N 3.003 123.424 120.400 0.036 0.000 2.164 185 K HA 0.710 5.030 4.320 -0.000 0.000 0.258 185 K C -1.371 175.241 176.600 0.020 0.000 0.951 185 K CA -0.726 55.594 56.287 0.055 0.000 0.844 185 K CB 1.912 34.454 32.500 0.070 0.000 1.099 185 K HN 0.562 nan 8.250 nan 0.000 0.435 186 I N 4.433 125.015 120.570 0.020 0.000 2.468 186 I HA 0.262 4.432 4.170 -0.000 0.000 0.285 186 I C -2.509 173.491 176.117 -0.196 0.000 1.039 186 I CA -2.910 58.310 61.300 -0.133 0.000 1.074 186 I CB 1.438 39.322 38.000 -0.193 0.000 1.228 186 I HN 0.329 nan 8.210 nan 0.000 0.436 187 P HA 0.368 nan 4.420 nan 0.000 0.280 187 P C -1.508 175.523 177.300 -0.448 0.000 1.244 187 P CA -0.027 62.983 63.100 -0.151 0.000 0.784 187 P CB 0.650 32.440 31.700 0.150 0.000 0.913 188 Y N 1.485 121.554 120.300 -0.386 0.000 2.545 188 Y HA 0.552 5.102 4.550 -0.000 0.000 0.348 188 Y C 0.343 175.893 175.900 -0.584 0.000 1.002 188 Y CA -0.986 56.794 58.100 -0.533 0.000 1.039 188 Y CB 2.225 40.193 38.460 -0.820 0.000 1.271 188 Y HN 0.252 nan 8.280 nan 0.000 0.467 189 I N 2.120 122.568 120.570 -0.203 0.000 2.441 189 I HA 0.859 5.029 4.170 -0.000 0.000 0.295 189 I C -1.001 175.095 176.117 -0.035 0.000 0.994 189 I CA -0.494 60.714 61.300 -0.154 0.000 1.144 189 I CB 0.943 38.899 38.000 -0.073 0.000 1.314 189 I HN 0.725 nan 8.210 nan 0.000 0.445 190 A N 6.238 128.972 122.820 -0.143 0.000 2.374 190 A HA 0.754 5.074 4.320 -0.000 0.000 0.317 190 A C -1.211 176.039 177.584 -0.557 0.000 1.094 190 A CA -0.604 51.225 52.037 -0.346 0.000 0.765 190 A CB 1.665 20.348 19.000 -0.528 0.000 1.268 190 A HN 0.720 nan 8.150 nan 0.000 0.438 191 Q N 0.615 119.844 119.800 -0.951 0.000 2.413 191 Q HA 0.883 5.223 4.340 -0.000 0.000 0.276 191 Q C -0.769 174.631 176.000 -0.999 0.000 1.099 191 Q CA -0.743 54.383 55.803 -1.128 0.000 0.814 191 Q CB 2.043 29.918 28.738 -1.438 0.000 1.379 191 Q HN 0.976 nan 8.270 nan 0.000 0.436 192 M N -0.542 118.556 119.600 -0.837 0.000 2.603 192 M HA 0.560 5.040 4.480 -0.000 0.000 0.275 192 M C -1.465 174.617 176.300 -0.364 0.000 1.226 192 M CA -0.913 54.061 55.300 -0.543 0.000 0.870 192 M CB 1.510 33.701 32.600 -0.681 0.000 1.716 192 M HN 0.713 nan 8.290 nan 0.000 0.482 193 c N 2.361 120.882 118.600 -0.133 0.000 2.585 193 c HA 0.219 4.789 4.570 -0.000 0.000 0.406 193 c C 1.982 176.123 174.090 0.085 0.000 1.312 193 c CA -0.564 55.728 56.329 -0.062 0.000 1.924 193 c CB 0.066 42.538 42.510 -0.063 0.000 2.578 193 c HN 0.884 nan 8.230 nan 0.000 0.580 194 L N 4.075 125.318 121.223 0.033 0.000 2.079 194 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 194 L C 1.359 178.297 176.870 0.113 0.000 1.081 194 L CA 2.023 56.919 54.840 0.094 0.000 0.752 194 L CB -0.526 41.553 42.059 0.032 0.000 0.896 194 L HN 0.757 nan 8.230 nan 0.000 0.433 195 N N -0.482 118.262 118.700 0.073 0.000 2.279 195 N HA 0.038 4.778 4.740 -0.000 0.000 0.226 195 N C -0.487 175.022 175.510 -0.002 0.000 1.126 195 N CA -0.167 52.903 53.050 0.033 0.000 0.846 195 N CB -0.176 38.342 38.487 0.051 0.000 1.050 195 N HN 0.273 nan 8.380 nan 0.000 0.502 196 D N 1.711 122.135 120.400 0.040 0.000 2.658 196 D HA -0.128 4.512 4.640 -0.000 0.000 0.230 196 D C 0.538 176.799 176.300 -0.065 0.000 1.118 196 D CA 0.865 54.881 54.000 0.027 0.000 0.848 196 D CB 0.693 41.613 40.800 0.200 0.000 1.160 196 D HN 0.343 nan 8.370 nan 0.000 0.497 197 E N 1.971 122.128 120.200 -0.072 0.000 2.474 197 E HA 0.281 4.631 4.350 -0.000 0.000 0.195 197 E C 1.175 177.698 176.600 -0.129 0.000 1.039 197 E CA 0.169 56.515 56.400 -0.090 0.000 0.881 197 E CB 0.192 29.849 29.700 -0.071 0.000 0.970 197 E HN 0.721 nan 8.360 nan 0.000 0.486 198 G N 0.921 109.632 108.800 -0.149 0.000 2.728 198 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.294 198 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.294 198 G C 0.253 174.969 174.900 -0.308 0.000 1.342 198 G CA -0.860 44.108 45.100 -0.220 0.000 0.866 198 G HN 0.328 nan 8.290 nan 0.000 0.534 199 G N -0.423 108.071 108.800 -0.510 0.000 2.630 199 G HA2 0.470 4.430 3.960 -0.000 0.000 0.236 199 G HA3 0.470 4.430 3.960 -0.000 0.000 0.236 199 G C -0.657 173.832 174.900 -0.686 0.000 1.248 199 G CA 0.202 44.694 45.100 -1.013 0.000 0.844 199 G HN 0.585 nan 8.290 nan 0.000 0.588 200 P HA 0.006 nan 4.420 nan 0.000 0.225 200 P C 0.693 177.761 177.300 -0.386 0.000 1.148 200 P CA 1.364 64.127 63.100 -0.562 0.000 0.779 200 P CB 0.243 31.355 31.700 -0.979 0.000 0.780 201 S N -3.578 111.904 115.700 -0.364 0.000 2.688 201 S HA 0.333 4.803 4.470 -0.000 0.000 0.275 201 S C 1.174 175.655 174.600 -0.197 0.000 1.175 201 S CA 0.076 58.161 58.200 -0.191 0.000 0.818 201 S CB 0.722 63.894 63.200 -0.048 0.000 1.157 201 S HN -0.039 nan 8.310 nan 0.000 0.482 202 S N 0.475 116.094 115.700 -0.134 0.000 2.400 202 S HA -0.102 4.368 4.470 -0.000 0.000 0.232 202 S C 1.711 176.246 174.600 -0.108 0.000 1.025 202 S CA 0.899 59.017 58.200 -0.136 0.000 0.993 202 S CB -0.756 62.391 63.200 -0.089 0.000 0.808 202 S HN 0.630 nan 8.310 nan 0.000 0.478 203 L N 1.996 123.175 121.223 -0.073 0.000 2.275 203 L HA 0.068 4.408 4.340 -0.000 0.000 0.215 203 L C 1.866 178.710 176.870 -0.043 0.000 1.119 203 L CA 1.967 56.790 54.840 -0.029 0.000 0.790 203 L CB -0.778 41.283 42.059 0.005 0.000 0.919 203 L HN 0.703 nan 8.230 nan 0.000 0.443 204 S N -3.490 112.119 115.700 -0.152 0.000 2.780 204 S HA 0.007 4.477 4.470 -0.000 0.000 0.248 204 S C 1.578 175.967 174.600 -0.352 0.000 1.036 204 S CA 0.227 58.293 58.200 -0.223 0.000 1.061 204 S CB 0.089 63.051 63.200 -0.396 0.000 1.037 204 S HN 0.390 nan 8.310 nan 0.000 0.584 205 S N 1.240 116.727 115.700 -0.354 0.000 2.447 205 S HA -0.061 4.409 4.470 -0.000 0.000 0.233 205 S C 1.179 175.474 174.600 -0.508 0.000 1.006 205 S CA 0.554 58.483 58.200 -0.452 0.000 0.957 205 S CB -0.838 62.072 63.200 -0.483 0.000 0.773 205 S HN 0.695 nan 8.310 nan 0.000 0.507 206 H N 1.217 120.139 119.070 -0.247 0.000 2.526 206 H HA 0.357 4.913 4.556 -0.000 0.000 0.274 206 H C 0.114 175.066 175.328 -0.626 0.000 0.999 206 H CA 0.027 55.892 56.048 -0.304 0.000 1.157 206 H CB 0.136 29.842 29.762 -0.093 0.000 1.407 206 H HN 0.439 nan 8.280 nan 0.000 0.568 207 R N 0.119 120.356 120.500 -0.437 0.000 2.407 207 R HA 0.098 4.438 4.340 -0.000 0.000 0.303 207 R C -0.626 175.583 176.300 -0.153 0.000 0.981 207 R CA -0.760 55.101 56.100 -0.399 0.000 0.905 207 R CB 1.232 31.491 30.300 -0.068 0.000 1.099 207 R HN 0.090 nan 8.270 nan 0.000 0.459 208 W N 1.246 122.490 121.300 -0.094 0.000 2.293 208 W HA -0.110 4.550 4.660 -0.000 0.000 0.342 208 W C 1.304 177.907 176.519 0.139 0.000 1.274 208 W CA 0.671 58.030 57.345 0.023 0.000 1.290 208 W CB 0.397 29.900 29.460 0.072 0.000 1.176 208 W HN 0.635 nan 8.180 nan 0.000 0.570 209 S N -1.193 114.749 115.700 0.403 0.000 2.733 209 S HA 0.053 4.523 4.470 -0.000 0.000 0.247 209 S C 0.642 175.384 174.600 0.237 0.000 1.043 209 S CA 0.173 58.600 58.200 0.378 0.000 1.066 209 S CB 0.003 63.366 63.200 0.271 0.000 1.045 209 S HN 0.522 nan 8.310 nan 0.000 0.586 210 T N -1.761 112.927 114.554 0.224 0.000 3.209 210 T HA 0.396 4.746 4.350 -0.000 0.000 0.295 210 T C -0.289 174.403 174.700 -0.013 0.000 0.977 210 T CA -0.460 61.683 62.100 0.072 0.000 0.922 210 T CB -0.667 68.213 68.868 0.020 0.000 1.152 210 T HN 0.227 nan 8.240 nan 0.000 0.527 211 F N 2.953 122.857 119.950 -0.077 0.000 2.494 211 F HA 0.612 5.139 4.527 -0.000 0.000 0.369 211 F C -0.506 175.206 175.800 -0.146 0.000 1.098 211 F CA -0.961 56.926 58.000 -0.188 0.000 1.154 211 F CB 0.162 39.066 39.000 -0.159 0.000 1.103 211 F HN 0.117 nan 8.300 nan 0.000 0.549 212 L N 6.381 127.289 121.223 -0.525 0.000 2.371 212 L HA 0.556 4.896 4.340 -0.000 0.000 0.262 212 L C -1.051 175.632 176.870 -0.312 0.000 1.006 212 L CA -1.154 53.544 54.840 -0.237 0.000 0.818 212 L CB 2.471 44.502 42.059 -0.046 0.000 1.354 212 L HN 0.498 nan 8.230 nan 0.000 0.415 213 K N 0.751 121.173 120.400 0.037 0.000 2.435 213 K HA 0.834 5.154 4.320 -0.000 0.000 0.251 213 K C -1.691 175.037 176.600 0.214 0.000 0.954 213 K CA -0.843 55.508 56.287 0.106 0.000 0.820 213 K CB 3.013 35.469 32.500 -0.074 0.000 1.292 213 K HN 0.303 nan 8.250 nan 0.000 0.436 214 V N 0.889 120.901 119.914 0.164 0.000 2.841 214 V HA 0.264 4.384 4.120 -0.000 0.000 0.310 214 V C -0.965 175.150 176.094 0.035 0.000 1.090 214 V CA -0.679 61.627 62.300 0.009 0.000 0.930 214 V CB 1.854 33.442 31.823 -0.392 0.000 1.014 214 V HN 1.008 nan 8.190 nan 0.000 0.425 215 E N 4.191 124.357 120.200 -0.057 0.000 2.413 215 E HA 0.289 4.639 4.350 -0.000 0.000 0.263 215 E C -1.073 175.357 176.600 -0.282 0.000 1.015 215 E CA -0.091 56.100 56.400 -0.347 0.000 0.916 215 E CB 0.729 30.238 29.700 -0.318 0.000 0.947 215 E HN 0.637 nan 8.360 nan 0.000 0.440 216 L N 3.440 124.478 121.223 -0.308 0.000 2.325 216 L HA 0.394 4.734 4.340 -0.000 0.000 0.278 216 L C 0.030 176.810 176.870 -0.150 0.000 1.023 216 L CA -0.559 54.128 54.840 -0.255 0.000 0.811 216 L CB 1.646 43.531 42.059 -0.291 0.000 1.249 216 L HN 0.626 nan 8.230 nan 0.000 0.431 217 E N 1.745 121.915 120.200 -0.051 0.000 2.171 217 E HA 0.314 4.664 4.350 -0.000 0.000 0.271 217 E C -1.634 174.925 176.600 -0.068 0.000 0.916 217 E CA -0.533 55.819 56.400 -0.079 0.000 0.774 217 E CB 2.023 31.677 29.700 -0.075 0.000 1.128 217 E HN 0.606 nan 8.360 nan 0.000 0.403 218 c N 5.660 124.098 118.600 -0.270 0.000 3.164 218 c HA 0.442 5.012 4.570 -0.000 0.000 0.250 218 c C -1.549 172.402 174.090 -0.232 0.000 1.151 218 c CA -0.581 55.531 56.329 -0.361 0.000 1.449 218 c CB -0.904 41.112 42.510 -0.824 0.000 1.825 218 c HN 0.676 nan 8.230 nan 0.000 0.478 219 D N 2.765 123.067 120.400 -0.164 0.000 2.457 219 D HA 0.682 5.322 4.640 -0.000 0.000 0.240 219 D C -0.726 175.517 176.300 -0.095 0.000 1.041 219 D CA -0.097 53.835 54.000 -0.113 0.000 0.861 219 D CB 2.308 43.033 40.800 -0.125 0.000 1.394 219 D HN 0.624 nan 8.370 nan 0.000 0.473 220 I N 0.570 121.100 120.570 -0.067 0.000 2.667 220 I HA 0.098 4.268 4.170 -0.000 0.000 0.288 220 I C -1.149 174.926 176.117 -0.070 0.000 1.267 220 I CA -0.452 60.809 61.300 -0.066 0.000 1.055 220 I CB 1.282 39.250 38.000 -0.054 0.000 1.294 220 I HN 0.195 nan 8.210 nan 0.000 0.429 221 D N 5.815 126.172 120.400 -0.072 0.000 2.737 221 D HA -0.200 4.440 4.640 -0.000 0.000 0.233 221 D C 0.988 177.232 176.300 -0.092 0.000 1.155 221 D CA 1.819 55.777 54.000 -0.071 0.000 0.667 221 D CB -1.039 39.727 40.800 -0.057 0.000 1.060 221 D HN 1.303 nan 8.370 nan 0.000 0.427 222 G N -0.624 108.112 108.800 -0.106 0.000 2.241 222 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.244 222 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.244 222 G C 0.384 175.173 174.900 -0.185 0.000 0.998 222 G CA 0.216 45.239 45.100 -0.129 0.000 0.621 222 G HN 0.494 nan 8.290 nan 0.000 0.519 223 R N 0.854 121.230 120.500 -0.207 0.000 2.347 223 R HA 0.508 4.848 4.340 -0.000 0.000 0.304 223 R C -0.283 175.814 176.300 -0.338 0.000 1.072 223 R CA 0.554 56.450 56.100 -0.340 0.000 0.980 223 R CB 1.297 31.396 30.300 -0.334 0.000 0.986 223 R HN 0.154 nan 8.270 nan 0.000 0.448 224 S N 3.671 119.119 115.700 -0.420 0.000 2.718 224 S HA 0.297 4.767 4.470 -0.000 0.000 0.294 224 S C -1.126 173.241 174.600 -0.387 0.000 1.157 224 S CA -0.678 57.333 58.200 -0.315 0.000 1.121 224 S CB 0.220 63.292 63.200 -0.214 0.000 1.015 224 S HN 0.402 nan 8.310 nan 0.000 0.479 225 Y N 3.680 123.792 120.300 -0.314 0.000 2.335 225 Y HA 0.440 4.990 4.550 -0.000 0.000 0.331 225 Y C 1.707 177.385 175.900 -0.370 0.000 1.094 225 Y CA -0.265 57.636 58.100 -0.331 0.000 1.253 225 Y CB 0.805 38.978 38.460 -0.479 0.000 1.203 225 Y HN 0.542 nan 8.280 nan 0.000 0.508 226 R N 0.661 121.207 120.500 0.075 0.000 2.470 226 R HA 0.058 4.398 4.340 -0.000 0.000 0.210 226 R C -0.153 176.349 176.300 0.337 0.000 0.873 226 R CA -0.136 56.046 56.100 0.137 0.000 1.015 226 R CB -0.022 30.305 30.300 0.047 0.000 1.348 226 R HN 0.486 nan 8.270 nan 0.000 0.650 227 Q N 2.114 122.123 119.800 0.349 0.000 2.361 227 Q HA 0.294 4.634 4.340 -0.000 0.000 0.250 227 Q C -0.593 175.539 176.000 0.221 0.000 1.023 227 Q CA 0.074 56.028 55.803 0.251 0.000 0.915 227 Q CB 0.175 29.023 28.738 0.183 0.000 1.238 227 Q HN 0.122 nan 8.270 nan 0.000 0.451 228 I N 5.826 126.426 120.570 0.049 0.000 2.556 228 I HA 0.003 4.173 4.170 -0.000 0.000 0.284 228 I C 0.945 177.018 176.117 -0.074 0.000 1.114 228 I CA 0.061 61.232 61.300 -0.215 0.000 1.418 228 I CB 0.647 38.473 38.000 -0.291 0.000 1.394 228 I HN 0.738 nan 8.210 nan 0.000 0.552 229 I N 3.975 124.508 120.570 -0.063 0.000 2.556 229 I HA 0.039 4.209 4.170 -0.000 0.000 0.251 229 I C 0.507 176.644 176.117 0.033 0.000 1.105 229 I CA 0.512 61.823 61.300 0.018 0.000 1.436 229 I CB 0.109 38.134 38.000 0.041 0.000 1.139 229 I HN 0.634 nan 8.210 nan 0.000 0.438 230 H N -0.345 118.667 119.070 -0.097 0.000 3.043 230 H HA 0.403 4.959 4.556 -0.000 0.000 0.317 230 H C -1.233 174.120 175.328 0.042 0.000 1.321 230 H CA -0.715 55.234 56.048 -0.165 0.000 1.243 230 H CB 1.372 30.918 29.762 -0.360 0.000 1.924 230 H HN 0.055 nan 8.280 nan 0.000 0.527 231 S N 2.733 118.130 115.700 -0.505 0.000 2.607 231 S HA 0.897 5.367 4.470 -0.000 0.000 0.273 231 S C -0.990 173.404 174.600 -0.342 0.000 1.148 231 S CA -0.826 57.297 58.200 -0.129 0.000 0.833 231 S CB 2.913 66.049 63.200 -0.106 0.000 1.130 231 S HN 1.024 nan 8.310 nan 0.000 0.470 232 R N -0.839 119.619 120.500 -0.070 0.000 2.747 232 R HA 0.800 5.140 4.340 -0.000 0.000 0.272 232 R C -1.349 174.870 176.300 -0.135 0.000 1.032 232 R CA -0.795 55.196 56.100 -0.181 0.000 0.896 232 R CB 0.768 30.934 30.300 -0.223 0.000 1.253 232 R HN 0.854 nan 8.270 nan 0.000 0.461 233 T N -0.890 113.519 114.554 -0.242 0.000 2.924 233 T HA 0.693 5.043 4.350 -0.000 0.000 0.291 233 T C -0.370 174.267 174.700 -0.104 0.000 1.045 233 T CA -0.850 61.115 62.100 -0.225 0.000 1.015 233 T CB 1.471 70.024 68.868 -0.526 0.000 1.103 233 T HN 0.376 nan 8.240 nan 0.000 0.496 234 I N 1.437 121.993 120.570 -0.023 0.000 2.569 234 I HA 0.377 4.546 4.170 -0.000 0.000 0.290 234 I C -0.150 175.999 176.117 0.054 0.000 1.088 234 I CA -0.859 60.446 61.300 0.008 0.000 1.047 234 I CB 2.469 40.452 38.000 -0.029 0.000 1.237 234 I HN 0.775 nan 8.210 nan 0.000 0.421 235 K N 3.821 124.262 120.400 0.068 0.000 2.218 235 K HA 0.473 4.792 4.320 -0.000 0.000 0.276 235 K C 0.352 177.019 176.600 0.112 0.000 1.022 235 K CA -0.299 56.035 56.287 0.079 0.000 0.946 235 K CB 1.292 33.837 32.500 0.074 0.000 1.000 235 K HN 0.732 nan 8.250 nan 0.000 0.468 236 T N -1.812 112.802 114.554 0.101 0.000 2.804 236 T HA 0.191 4.541 4.350 -0.000 0.000 0.272 236 T C 0.601 175.347 174.700 0.077 0.000 0.986 236 T CA -0.717 61.448 62.100 0.109 0.000 0.999 236 T CB 0.757 69.694 68.868 0.114 0.000 1.307 236 T HN 0.387 nan 8.240 nan 0.000 0.586 237 D N 1.351 121.791 120.400 0.067 0.000 2.104 237 D HA -0.083 4.557 4.640 -0.000 0.000 0.194 237 D C 1.346 177.674 176.300 0.046 0.000 0.994 237 D CA 1.933 55.964 54.000 0.051 0.000 0.830 237 D CB -0.174 40.651 40.800 0.042 0.000 0.959 237 D HN 0.758 nan 8.370 nan 0.000 0.452 238 N N -1.163 117.564 118.700 0.046 0.000 2.160 238 N HA 0.128 4.868 4.740 -0.000 0.000 0.226 238 N C -0.832 174.702 175.510 0.039 0.000 1.256 238 N CA -0.146 52.927 53.050 0.039 0.000 0.890 238 N CB 0.895 39.401 38.487 0.032 0.000 1.116 238 N HN -0.041 nan 8.380 nan 0.000 0.517 239 D N -1.113 119.314 120.400 0.045 0.000 2.665 239 D HA 0.419 5.059 4.640 -0.000 0.000 0.287 239 D C -1.419 174.907 176.300 0.044 0.000 1.266 239 D CA -0.082 53.942 54.000 0.039 0.000 0.830 239 D CB 1.869 42.688 40.800 0.031 0.000 1.356 239 D HN -0.078 nan 8.370 nan 0.000 0.437 240 T N 1.359 115.931 114.554 0.030 0.000 2.809 240 T HA 0.484 4.833 4.350 -0.000 0.000 0.284 240 T C -0.302 174.398 174.700 -0.000 0.000 0.992 240 T CA -0.561 61.550 62.100 0.018 0.000 0.957 240 T CB 0.614 69.485 68.868 0.006 0.000 0.942 240 T HN 0.167 nan 8.240 nan 0.000 0.439 241 I N 4.102 124.685 120.570 0.021 0.000 2.331 241 I HA 0.335 4.505 4.170 -0.000 0.000 0.292 241 I C -0.120 176.011 176.117 0.023 0.000 0.998 241 I CA -0.977 60.326 61.300 0.004 0.000 1.267 241 I CB 1.134 39.145 38.000 0.018 0.000 1.386 241 I HN 0.464 nan 8.210 nan 0.000 0.476 242 L N 8.696 129.902 121.223 -0.029 0.000 2.260 242 L HA 0.376 4.716 4.340 -0.000 0.000 0.289 242 L C -1.205 175.680 176.870 0.026 0.000 1.057 242 L CA -0.031 54.816 54.840 0.012 0.000 0.811 242 L CB 0.358 42.436 42.059 0.031 0.000 1.184 242 L HN 0.244 nan 8.230 nan 0.000 0.429 243 Y N 4.339 124.634 120.300 -0.007 0.000 2.328 243 Y HA 0.612 5.162 4.550 -0.000 0.000 0.337 243 Y C -0.215 175.717 175.900 0.052 0.000 1.008 243 Y CA -0.561 57.536 58.100 -0.004 0.000 1.129 243 Y CB 1.765 40.292 38.460 0.112 0.000 1.185 243 Y HN 0.315 nan 8.280 nan 0.000 0.476 244 V N 5.283 125.188 119.914 -0.015 0.000 2.524 244 V HA 0.272 4.392 4.120 -0.000 0.000 0.297 244 V C -1.000 174.884 176.094 -0.350 0.000 1.035 244 V CA -1.092 61.139 62.300 -0.116 0.000 0.867 244 V CB 1.386 33.147 31.823 -0.103 0.000 1.004 244 V HN 0.466 nan 8.190 nan 0.000 0.426 245 F N 5.010 124.713 119.950 -0.412 0.000 2.408 245 F HA 0.738 5.265 4.527 0.000 0.000 0.344 245 F C -0.432 175.127 175.800 -0.403 0.000 1.112 245 F CA -0.880 56.858 58.000 -0.436 0.000 1.096 245 F CB 1.070 39.860 39.000 -0.350 0.000 1.129 245 F HN 0.325 nan 8.300 nan 0.000 0.486 246 F N 3.121 123.081 119.950 0.018 0.000 2.508 246 F HA 0.319 4.846 4.527 -0.000 0.000 0.325 246 F C 0.140 176.015 175.800 0.125 0.000 1.090 246 F CA -0.814 57.214 58.000 0.047 0.000 0.945 246 F CB 1.275 40.263 39.000 -0.020 0.000 1.156 246 F HN 0.320 nan 8.300 nan 0.000 0.463 247 D N 0.382 120.988 120.400 0.344 0.000 2.437 247 D HA 0.626 5.266 4.640 -0.000 0.000 0.259 247 D C -0.837 175.683 176.300 0.366 0.000 1.118 247 D CA -0.051 54.123 54.000 0.289 0.000 1.017 247 D CB 1.766 42.675 40.800 0.181 0.000 1.120 247 D HN 0.515 nan 8.370 nan 0.000 0.541 248 S N -0.712 115.170 115.700 0.302 0.000 2.607 248 S HA 0.581 5.051 4.470 -0.000 0.000 0.273 248 S C -2.509 172.184 174.600 0.157 0.000 1.148 248 S CA -1.001 57.350 58.200 0.252 0.000 0.833 248 S CB 1.879 65.245 63.200 0.277 0.000 1.130 248 S HN 0.201 nan 8.310 nan 0.000 0.470 249 P HA 0.212 nan 4.420 nan 0.000 0.245 249 P C -0.453 176.683 177.300 -0.273 0.000 1.212 249 P CA 0.629 63.644 63.100 -0.143 0.000 0.774 249 P CB -0.269 31.257 31.700 -0.290 0.000 0.999 250 Y N -0.158 120.154 120.300 0.021 0.000 3.045 250 Y HA 0.234 4.784 4.550 -0.000 0.000 0.391 250 Y C 2.147 178.077 175.900 0.050 0.000 1.234 250 Y CA -0.059 58.053 58.100 0.020 0.000 1.281 250 Y CB -0.604 37.849 38.460 -0.011 0.000 1.401 250 Y HN -0.270 nan 8.280 nan 0.000 0.837 251 S N -1.018 114.836 115.700 0.256 0.000 2.572 251 S HA 0.367 4.837 4.470 -0.000 0.000 0.228 251 S C -0.164 174.539 174.600 0.170 0.000 0.963 251 S CA -0.381 57.920 58.200 0.169 0.000 0.939 251 S CB -0.398 62.883 63.200 0.135 0.000 0.804 251 S HN 0.383 nan 8.310 nan 0.000 0.480 252 K N 1.163 121.695 120.400 0.219 0.000 2.395 252 K HA 0.657 4.977 4.320 -0.000 0.000 0.247 252 K C -0.761 176.017 176.600 0.297 0.000 0.973 252 K CA -0.593 55.834 56.287 0.234 0.000 0.828 252 K CB 2.183 34.840 32.500 0.261 0.000 1.272 252 K HN 0.327 nan 8.250 nan 0.000 0.439 253 S N -0.338 115.459 115.700 0.162 0.000 2.667 253 S HA 0.906 5.376 4.470 -0.000 0.000 0.292 253 S C -1.301 173.081 174.600 -0.363 0.000 1.126 253 S CA -0.954 57.288 58.200 0.070 0.000 0.881 253 S CB 2.083 65.404 63.200 0.203 0.000 1.132 253 S HN 0.676 nan 8.310 nan 0.000 0.492 254 A N 0.311 122.730 122.820 -0.668 0.000 2.547 254 A HA 0.702 5.022 4.320 -0.000 0.000 0.297 254 A C -1.693 175.154 177.584 -1.227 0.000 1.056 254 A CA -0.619 50.763 52.037 -1.092 0.000 0.688 254 A CB 1.395 19.458 19.000 -1.563 0.000 1.282 254 A HN 1.172 nan 8.150 nan 0.000 0.400 255 L N 2.082 122.305 121.223 -1.666 0.000 2.287 255 L HA 0.745 5.085 4.340 -0.000 0.000 0.287 255 L C -0.719 175.558 176.870 -0.987 0.000 1.022 255 L CA -0.064 53.814 54.840 -1.603 0.000 0.814 255 L CB 0.862 41.588 42.059 -2.221 0.000 1.217 255 L HN 0.746 nan 8.230 nan 0.000 0.420 256 c N 2.322 120.556 118.600 -0.609 0.000 2.470 256 c HA 0.899 5.469 4.570 -0.000 0.000 0.341 256 c C 0.288 173.968 174.090 -0.684 0.000 1.190 256 c CA -0.322 55.654 56.329 -0.588 0.000 1.904 256 c CB 1.810 44.054 42.510 -0.444 0.000 2.354 256 c HN 0.907 nan 8.230 nan 0.000 0.509 257 T N -0.210 113.819 114.554 -0.874 0.000 2.908 257 T HA 0.772 5.122 4.350 -0.000 0.000 0.290 257 T C -1.374 172.731 174.700 -0.992 0.000 1.034 257 T CA -0.423 61.156 62.100 -0.868 0.000 1.010 257 T CB 1.148 69.482 68.868 -0.890 0.000 1.068 257 T HN 0.590 nan 8.240 nan 0.000 0.481 258 Y N -0.178 119.952 120.300 -0.284 0.000 2.524 258 Y HA 0.613 5.163 4.550 -0.000 0.000 0.347 258 Y C 0.426 176.230 175.900 -0.160 0.000 1.005 258 Y CA -1.145 56.843 58.100 -0.187 0.000 1.025 258 Y CB 2.380 40.755 38.460 -0.142 0.000 1.275 258 Y HN 0.792 nan 8.280 nan 0.000 0.460 259 S N 3.017 118.729 115.700 0.020 0.000 2.474 259 S HA 0.177 4.647 4.470 -0.000 0.000 0.276 259 S C 1.003 175.605 174.600 0.005 0.000 1.227 259 S CA -0.664 57.533 58.200 -0.005 0.000 1.050 259 S CB 0.344 63.534 63.200 -0.016 0.000 0.939 259 S HN 0.734 nan 8.310 nan 0.000 0.490 260 M N 4.283 123.876 119.600 -0.012 0.000 2.213 260 M HA -0.058 4.422 4.480 -0.000 0.000 0.263 260 M C 1.521 177.812 176.300 -0.015 0.000 1.062 260 M CA 1.151 56.427 55.300 -0.039 0.000 1.105 260 M CB -1.583 30.985 32.600 -0.054 0.000 1.385 260 M HN 0.637 nan 8.290 nan 0.000 0.417 261 N N 0.098 118.801 118.700 0.005 0.000 2.120 261 N HA -0.107 4.633 4.740 -0.000 0.000 0.188 261 N C 1.670 177.188 175.510 0.013 0.000 1.024 261 N CA 1.752 54.813 53.050 0.019 0.000 0.852 261 N CB -0.637 37.861 38.487 0.018 0.000 1.003 261 N HN 0.338 nan 8.380 nan 0.000 0.424 262 T N 1.672 116.225 114.554 -0.001 0.000 2.746 262 T HA 0.035 4.385 4.350 -0.000 0.000 0.267 262 T C 2.102 176.782 174.700 -0.035 0.000 1.039 262 T CA 0.625 62.716 62.100 -0.015 0.000 1.142 262 T CB -0.134 68.724 68.868 -0.016 0.000 0.866 262 T HN 0.175 nan 8.240 nan 0.000 0.444 263 I N 0.701 121.248 120.570 -0.038 0.000 2.179 263 I HA -0.191 3.979 4.170 -0.000 0.000 0.242 263 I C 2.531 178.675 176.117 0.044 0.000 1.088 263 I CA 1.394 62.651 61.300 -0.073 0.000 1.357 263 I CB -0.300 37.661 38.000 -0.066 0.000 1.051 263 I HN 0.192 nan 8.210 nan 0.000 0.409 264 K N 0.210 120.682 120.400 0.121 0.000 2.063 264 K HA -0.273 4.047 4.320 -0.000 0.000 0.208 264 K C 2.182 178.874 176.600 0.153 0.000 1.048 264 K CA 1.521 57.939 56.287 0.217 0.000 0.928 264 K CB -0.208 32.384 32.500 0.153 0.000 0.713 264 K HN 0.126 nan 8.250 nan 0.000 0.442 265 Q N 0.784 120.625 119.800 0.068 0.000 2.124 265 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 265 Q C 2.133 178.141 176.000 0.012 0.000 0.977 265 Q CA 1.803 57.630 55.803 0.040 0.000 0.850 265 Q CB -0.333 28.413 28.738 0.014 0.000 0.901 265 Q HN 0.181 nan 8.270 nan 0.000 0.429 266 S N -1.204 114.464 115.700 -0.054 0.000 2.368 266 S HA -0.095 4.375 4.470 -0.000 0.000 0.225 266 S C 1.529 176.054 174.600 -0.125 0.000 1.030 266 S CA 1.019 59.134 58.200 -0.142 0.000 0.999 266 S CB -0.374 62.655 63.200 -0.285 0.000 0.844 266 S HN 0.468 nan 8.310 nan 0.000 0.459 267 F N 2.266 122.215 119.950 -0.002 0.000 2.171 267 F HA -0.020 4.507 4.527 -0.000 0.000 0.300 267 F C 2.846 178.643 175.800 -0.004 0.000 1.090 267 F CA 1.313 59.309 58.000 -0.006 0.000 1.293 267 F CB -0.623 38.379 39.000 0.003 0.000 1.013 267 F HN 0.364 nan 8.300 nan 0.000 0.486 268 S N -2.024 113.787 115.700 0.184 0.000 2.528 268 S HA -0.027 4.443 4.470 -0.000 0.000 0.219 268 S C 1.571 176.212 174.600 0.067 0.000 0.985 268 S CA 0.880 59.148 58.200 0.113 0.000 0.914 268 S CB -0.704 62.556 63.200 0.099 0.000 0.776 268 S HN 0.426 nan 8.310 nan 0.000 0.526 269 T N -2.418 112.165 114.554 0.048 0.000 2.958 269 T HA 0.334 4.684 4.350 -0.000 0.000 0.256 269 T C 0.565 175.273 174.700 0.013 0.000 0.983 269 T CA -0.189 61.926 62.100 0.025 0.000 0.924 269 T CB -0.070 68.806 68.868 0.015 0.000 1.136 269 T HN 0.162 nan 8.240 nan 0.000 0.506 270 S N 2.079 117.781 115.700 0.004 0.000 2.592 270 S HA 0.364 4.834 4.470 -0.000 0.000 0.271 270 S C 0.074 174.682 174.600 0.014 0.000 1.326 270 S CA -0.729 57.467 58.200 -0.008 0.000 1.024 270 S CB 1.129 64.302 63.200 -0.045 0.000 0.921 270 S HN 0.594 nan 8.310 nan 0.000 0.527 271 K N 1.856 122.265 120.400 0.016 0.000 2.219 271 K HA 0.251 4.571 4.320 -0.000 0.000 0.258 271 K C -0.843 175.781 176.600 0.040 0.000 1.008 271 K CA -0.363 55.945 56.287 0.034 0.000 0.928 271 K CB 0.243 32.764 32.500 0.035 0.000 0.983 271 K HN 0.506 nan 8.250 nan 0.000 0.484 272 L N 2.846 124.100 121.223 0.051 0.000 2.305 272 L HA 0.183 4.523 4.340 -0.000 0.000 0.281 272 L C 0.163 177.100 176.870 0.112 0.000 1.085 272 L CA -0.654 54.228 54.840 0.070 0.000 0.813 272 L CB 1.156 43.228 42.059 0.022 0.000 1.157 272 L HN 0.769 nan 8.230 nan 0.000 0.436 273 E N 2.091 122.369 120.200 0.131 0.000 2.694 273 E HA 0.120 4.470 4.350 -0.000 0.000 0.250 273 E C 1.003 177.744 176.600 0.235 0.000 0.963 273 E CA 1.403 57.892 56.400 0.150 0.000 0.949 273 E CB 0.165 29.953 29.700 0.145 0.000 0.911 273 E HN 0.745 nan 8.360 nan 0.000 0.500 274 G N 3.482 112.389 108.800 0.178 0.000 2.143 274 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.249 274 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.249 274 G C -0.522 174.438 174.900 0.101 0.000 0.981 274 G CA 0.291 45.521 45.100 0.217 0.000 0.665 274 G HN 0.548 nan 8.290 nan 0.000 0.528 275 Y N 0.570 120.766 120.300 -0.175 0.000 2.326 275 Y HA 0.561 5.111 4.550 -0.000 0.000 0.329 275 Y C 1.145 176.940 175.900 -0.176 0.000 0.973 275 Y CA 0.127 58.011 58.100 -0.360 0.000 1.162 275 Y CB 1.903 40.014 38.460 -0.582 0.000 1.147 275 Y HN 0.010 nan 8.280 nan 0.000 0.456 276 T N 3.365 117.684 114.554 -0.392 0.000 2.990 276 T HA 0.167 4.517 4.350 -0.000 0.000 0.249 276 T C 0.418 174.978 174.700 -0.233 0.000 1.039 276 T CA -0.036 61.937 62.100 -0.212 0.000 1.036 276 T CB 0.096 68.868 68.868 -0.160 0.000 0.994 276 T HN 0.381 nan 8.240 nan 0.000 0.489 277 K N 1.999 122.109 120.400 -0.483 0.000 2.187 277 K HA 0.182 4.502 4.320 -0.000 0.000 0.247 277 K C 0.403 176.988 176.600 -0.025 0.000 1.019 277 K CA -0.237 55.877 56.287 -0.290 0.000 0.893 277 K CB 0.345 32.608 32.500 -0.396 0.000 1.025 277 K HN 0.195 nan 8.250 nan 0.000 0.500 278 Q N 1.691 121.506 119.800 0.025 0.000 2.269 278 Q HA -0.052 4.288 4.340 -0.000 0.000 0.300 278 Q C -0.667 175.447 176.000 0.192 0.000 1.070 278 Q CA 0.084 55.938 55.803 0.086 0.000 0.957 278 Q CB 0.286 29.053 28.738 0.049 0.000 1.131 278 Q HN 0.328 nan 8.270 nan 0.000 0.377 279 L N 6.296 127.621 121.223 0.169 0.000 2.464 279 L HA 0.273 4.613 4.340 -0.000 0.000 0.264 279 L C -1.792 175.117 176.870 0.065 0.000 1.199 279 L CA -1.911 52.995 54.840 0.109 0.000 0.818 279 L CB 0.160 42.226 42.059 0.013 0.000 1.102 279 L HN 0.686 nan 8.230 nan 0.000 0.473 280 P HA 0.080 nan 4.420 nan 0.000 0.272 280 P C -1.087 176.227 177.300 0.024 0.000 1.230 280 P CA -0.381 62.741 63.100 0.036 0.000 0.788 280 P CB 0.886 32.605 31.700 0.031 0.000 0.949 281 S N 1.097 116.814 115.700 0.029 0.000 2.733 281 S HA 0.501 4.971 4.470 -0.000 0.000 0.307 281 S C -2.561 172.054 174.600 0.024 0.000 1.127 281 S CA -1.372 56.842 58.200 0.023 0.000 1.097 281 S CB -0.373 62.843 63.200 0.025 0.000 1.003 281 S HN 0.229 nan 8.310 nan 0.000 0.477 282 P HA 0.341 nan 4.420 nan 0.000 0.271 282 P C -0.469 176.833 177.300 0.004 0.000 1.226 282 P CA -0.369 62.736 63.100 0.008 0.000 0.765 282 P CB 0.463 32.163 31.700 -0.000 0.000 0.835 283 A N 6.015 128.836 122.820 0.002 0.000 2.531 283 A HA 0.309 4.629 4.320 -0.000 0.000 0.236 283 A C -2.035 175.540 177.584 -0.014 0.000 1.062 283 A CA -0.912 51.122 52.037 -0.005 0.000 0.760 283 A CB -1.070 17.934 19.000 0.006 0.000 0.995 283 A HN 0.420 nan 8.150 nan 0.000 0.501 284 P HA 0.296 nan 4.420 nan 0.000 0.265 284 P C 1.058 178.345 177.300 -0.021 0.000 1.193 284 P CA 1.719 64.803 63.100 -0.025 0.000 0.765 284 P CB 0.775 32.447 31.700 -0.048 0.000 0.823 285 G N 2.468 111.246 108.800 -0.036 0.000 2.234 285 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.235 285 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.235 285 G C 0.247 175.089 174.900 -0.098 0.000 0.997 285 G CA 0.147 45.196 45.100 -0.085 0.000 0.623 285 G HN 0.682 nan 8.290 nan 0.000 0.514 286 I N 0.017 120.549 120.570 -0.064 0.000 2.581 286 I HA 0.656 4.826 4.170 -0.000 0.000 0.288 286 I C 0.890 176.919 176.117 -0.147 0.000 1.047 286 I CA -1.170 60.084 61.300 -0.077 0.000 1.374 286 I CB 0.995 38.973 38.000 -0.036 0.000 1.423 286 I HN 0.106 nan 8.210 nan 0.000 0.549 287 c N 6.004 124.456 118.600 -0.246 0.000 2.604 287 c HA 0.536 5.106 4.570 -0.000 0.000 0.396 287 c C 0.501 174.222 174.090 -0.616 0.000 1.282 287 c CA -0.497 55.544 56.329 -0.480 0.000 2.292 287 c CB 0.116 42.194 42.510 -0.721 0.000 2.633 287 c HN 0.633 nan 8.230 nan 0.000 0.620 288 L N 2.275 123.186 121.223 -0.520 0.000 2.322 288 L HA 0.468 4.808 4.340 -0.000 0.000 0.269 288 L C -2.190 174.527 176.870 -0.254 0.000 1.012 288 L CA -1.751 52.902 54.840 -0.312 0.000 0.815 288 L CB 0.692 42.665 42.059 -0.145 0.000 1.295 288 L HN 0.352 nan 8.230 nan 0.000 0.438 289 P HA -0.007 nan 4.420 nan 0.000 0.267 289 P C -0.612 176.730 177.300 0.071 0.000 1.201 289 P CA -0.205 62.978 63.100 0.139 0.000 0.775 289 P CB 0.405 32.169 31.700 0.106 0.000 0.854 290 A N 2.378 125.262 122.820 0.106 0.000 2.565 290 A HA 0.388 4.708 4.320 -0.000 0.000 0.237 290 A C 1.577 179.174 177.584 0.022 0.000 1.053 290 A CA 0.849 52.919 52.037 0.056 0.000 0.755 290 A CB -1.320 17.716 19.000 0.060 0.000 0.980 290 A HN 0.905 nan 8.150 nan 0.000 0.506 291 G N 1.220 110.019 108.800 -0.002 0.000 2.217 291 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.246 291 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.246 291 G C 0.372 175.264 174.900 -0.014 0.000 0.990 291 G CA 0.703 45.798 45.100 -0.008 0.000 0.627 291 G HN 0.944 nan 8.290 nan 0.000 0.522 292 K N 0.471 120.859 120.400 -0.019 0.000 2.130 292 K HA 0.655 4.975 4.320 -0.000 0.000 0.268 292 K C -0.208 176.364 176.600 -0.047 0.000 0.983 292 K CA -0.547 55.724 56.287 -0.026 0.000 0.893 292 K CB 1.614 34.103 32.500 -0.019 0.000 1.066 292 K HN 0.035 nan 8.250 nan 0.000 0.450 293 V N 4.152 124.036 119.914 -0.051 0.000 2.715 293 V HA 0.235 4.355 4.120 -0.000 0.000 0.310 293 V C -0.057 175.998 176.094 -0.064 0.000 1.054 293 V CA -1.066 61.189 62.300 -0.075 0.000 0.928 293 V CB 1.592 33.353 31.823 -0.102 0.000 1.007 293 V HN 0.694 nan 8.190 nan 0.000 0.437 294 V N 2.149 122.025 119.914 -0.063 0.000 2.999 294 V HA 0.388 4.508 4.120 -0.000 0.000 0.307 294 V C 0.717 176.791 176.094 -0.032 0.000 1.084 294 V CA -0.013 62.273 62.300 -0.024 0.000 1.155 294 V CB 0.890 32.733 31.823 0.033 0.000 0.975 294 V HN 1.101 nan 8.190 nan 0.000 0.490 295 S N 1.601 117.312 115.700 0.018 0.000 2.593 295 S HA 0.201 4.671 4.470 -0.000 0.000 0.269 295 S C 0.783 175.427 174.600 0.074 0.000 1.334 295 S CA 0.446 58.678 58.200 0.054 0.000 1.015 295 S CB 0.279 63.527 63.200 0.079 0.000 0.912 295 S HN 0.877 nan 8.310 nan 0.000 0.541 296 H N 1.026 120.130 119.070 0.057 0.000 2.352 296 H HA -0.069 4.487 4.556 -0.000 0.000 0.299 296 H C 2.533 177.945 175.328 0.139 0.000 1.097 296 H CA 2.648 58.754 56.048 0.098 0.000 1.311 296 H CB -0.530 29.269 29.762 0.062 0.000 1.377 296 H HN 0.918 nan 8.280 nan 0.000 0.504 297 T N -3.400 111.284 114.554 0.217 0.000 2.812 297 T HA -0.132 4.218 4.350 -0.000 0.000 0.264 297 T C 2.128 176.899 174.700 0.118 0.000 1.042 297 T CA 1.557 63.750 62.100 0.155 0.000 1.140 297 T CB -0.670 68.269 68.868 0.118 0.000 0.870 297 T HN 0.230 nan 8.240 nan 0.000 0.445 298 T N 1.414 116.030 114.554 0.104 0.000 2.684 298 T HA -0.017 4.332 4.350 -0.000 0.000 0.267 298 T C 1.323 176.077 174.700 0.090 0.000 1.036 298 T CA 1.541 63.681 62.100 0.067 0.000 1.148 298 T CB -0.691 68.212 68.868 0.058 0.000 0.863 298 T HN 0.407 nan 8.240 nan 0.000 0.436 299 F N 1.912 121.855 119.950 -0.013 0.000 2.095 299 F HA -0.107 4.420 4.527 -0.000 0.000 0.298 299 F C 2.310 178.116 175.800 0.010 0.000 1.104 299 F CA 1.488 59.475 58.000 -0.021 0.000 1.232 299 F CB -0.324 38.631 39.000 -0.075 0.000 0.987 299 F HN 0.213 nan 8.300 nan 0.000 0.475 300 E N -0.457 119.772 120.200 0.049 0.000 2.110 300 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 300 E C 2.341 178.916 176.600 -0.041 0.000 0.988 300 E CA 1.511 57.898 56.400 -0.021 0.000 0.804 300 E CB -0.361 29.406 29.700 0.112 0.000 0.745 300 E HN 0.296 nan 8.360 nan 0.000 0.458 301 V N 1.505 121.425 119.914 0.009 0.000 2.261 301 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 301 V C 2.287 178.387 176.094 0.011 0.000 1.047 301 V CA 1.614 63.939 62.300 0.041 0.000 1.015 301 V CB -0.288 31.463 31.823 -0.121 0.000 0.642 301 V HN 0.306 nan 8.190 nan 0.000 0.446 302 I N -0.401 120.117 120.570 -0.087 0.000 2.493 302 I HA -0.158 4.012 4.170 -0.000 0.000 0.254 302 I C 2.538 178.568 176.117 -0.145 0.000 1.160 302 I CA 1.183 62.434 61.300 -0.081 0.000 1.445 302 I CB -0.099 37.867 38.000 -0.056 0.000 1.086 302 I HN 0.346 nan 8.210 nan 0.000 0.433 303 E N 0.693 120.701 120.200 -0.320 0.000 2.153 303 E HA -0.278 4.072 4.350 -0.000 0.000 0.194 303 E C 1.936 178.403 176.600 -0.221 0.000 0.988 303 E CA 1.111 57.304 56.400 -0.346 0.000 0.811 303 E CB -0.055 29.321 29.700 -0.541 0.000 0.746 303 E HN 0.524 nan 8.360 nan 0.000 0.466 304 K N -0.644 119.630 120.400 -0.210 0.000 2.202 304 K HA -0.019 4.301 4.320 -0.000 0.000 0.201 304 K C -0.060 176.259 176.600 -0.468 0.000 1.051 304 K CA 0.337 56.413 56.287 -0.352 0.000 0.977 304 K CB 0.379 32.611 32.500 -0.446 0.000 0.792 304 K HN -0.036 nan 8.250 nan 0.000 0.469 305 Y N 1.940 122.210 120.300 -0.049 0.000 2.842 305 Y HA 0.203 4.753 4.550 0.000 0.000 0.334 305 Y C 0.007 175.890 175.900 -0.029 0.000 1.019 305 Y CA -1.051 57.033 58.100 -0.026 0.000 1.258 305 Y CB 0.742 39.173 38.460 -0.047 0.000 1.106 305 Y HN 0.164 nan 8.280 nan 0.000 0.545 306 N N -0.242 118.517 118.700 0.098 0.000 2.187 306 N HA 0.092 4.832 4.740 -0.000 0.000 0.212 306 N C -1.003 174.579 175.510 0.119 0.000 1.152 306 N CA 0.106 53.222 53.050 0.110 0.000 0.872 306 N CB 0.421 38.993 38.487 0.141 0.000 1.025 306 N HN 0.189 nan 8.380 nan 0.000 0.514 307 V N 1.917 121.902 119.914 0.118 0.000 2.417 307 V HA 0.379 4.499 4.120 -0.000 0.000 0.291 307 V C 0.384 176.547 176.094 0.116 0.000 1.024 307 V CA -0.946 61.425 62.300 0.119 0.000 0.861 307 V CB 1.841 33.739 31.823 0.124 0.000 0.985 307 V HN 0.121 nan 8.190 nan 0.000 0.436 308 L N 3.134 124.412 121.223 0.091 0.000 2.426 308 L HA 0.261 4.601 4.340 -0.000 0.000 0.271 308 L C 0.620 177.509 176.870 0.031 0.000 1.169 308 L CA -0.195 54.668 54.840 0.039 0.000 0.836 308 L CB 0.375 42.400 42.059 -0.057 0.000 1.112 308 L HN 0.620 nan 8.230 nan 0.000 0.465 309 D N 2.383 122.798 120.400 0.026 0.000 2.608 309 D HA 0.144 4.784 4.640 -0.000 0.000 0.224 309 D C -0.677 175.611 176.300 -0.019 0.000 1.123 309 D CA 0.300 54.310 54.000 0.016 0.000 1.030 309 D CB -0.120 40.695 40.800 0.026 0.000 1.093 309 D HN 0.492 nan 8.370 nan 0.000 0.497 310 D N 0.835 121.211 120.400 -0.041 0.000 2.671 310 D HA 0.429 5.069 4.640 -0.000 0.000 0.273 310 D C -1.698 174.549 176.300 -0.088 0.000 1.264 310 D CA -0.679 53.278 54.000 -0.072 0.000 0.788 310 D CB 1.164 41.900 40.800 -0.107 0.000 1.324 310 D HN 0.186 nan 8.370 nan 0.000 0.424 311 I N 1.471 121.981 120.570 -0.099 0.000 2.607 311 I HA 0.401 4.571 4.170 -0.000 0.000 0.290 311 I C -1.209 174.842 176.117 -0.109 0.000 1.129 311 I CA -0.832 60.399 61.300 -0.115 0.000 1.042 311 I CB 1.252 39.190 38.000 -0.103 0.000 1.242 311 I HN 0.281 nan 8.210 nan 0.000 0.421 312 I N 6.492 126.985 120.570 -0.129 0.000 2.396 312 I HA 0.260 4.430 4.170 -0.000 0.000 0.289 312 I C 0.130 176.266 176.117 0.033 0.000 1.056 312 I CA -0.388 60.864 61.300 -0.081 0.000 1.365 312 I CB 0.480 38.389 38.000 -0.152 0.000 1.407 312 I HN 0.496 nan 8.210 nan 0.000 0.509 313 K N 8.276 128.694 120.400 0.030 0.000 2.174 313 K HA 0.426 4.746 4.320 -0.000 0.000 0.275 313 K C -2.236 174.375 176.600 0.019 0.000 1.015 313 K CA -1.296 55.001 56.287 0.018 0.000 0.933 313 K CB 0.490 32.964 32.500 -0.043 0.000 1.025 313 K HN 0.362 nan 8.250 nan 0.000 0.463 314 P HA 0.116 nan 4.420 nan 0.000 0.276 314 P C -0.540 176.561 177.300 -0.332 0.000 1.252 314 P CA -0.478 62.321 63.100 -0.502 0.000 0.802 314 P CB 0.588 31.894 31.700 -0.658 0.000 1.035 315 L N 1.551 122.551 121.223 -0.372 0.000 2.499 315 L HA -0.022 4.318 4.340 -0.000 0.000 0.273 315 L C 1.515 178.250 176.870 -0.225 0.000 1.195 315 L CA 1.093 55.786 54.840 -0.245 0.000 0.882 315 L CB -0.359 41.558 42.059 -0.237 0.000 1.133 315 L HN 0.836 nan 8.230 nan 0.000 0.483 316 S N 1.344 116.952 115.700 -0.153 0.000 2.691 316 S HA -0.315 4.155 4.470 -0.000 0.000 0.262 316 S C 0.783 175.304 174.600 -0.132 0.000 1.284 316 S CA 1.031 59.156 58.200 -0.126 0.000 1.372 316 S CB -1.483 61.643 63.200 -0.124 0.000 1.693 316 S HN 1.003 nan 8.310 nan 0.000 0.647 317 N N 0.643 119.248 118.700 -0.158 0.000 2.828 317 N HA -0.225 4.515 4.740 -0.000 0.000 0.248 317 N C -0.377 175.039 175.510 -0.157 0.000 1.044 317 N CA 2.229 55.193 53.050 -0.144 0.000 0.851 317 N CB -0.823 37.603 38.487 -0.103 0.000 1.136 317 N HN 1.233 nan 8.380 nan 0.000 0.572 318 Q N -2.953 116.733 119.800 -0.191 0.000 2.648 318 Q HA 0.651 4.991 4.340 -0.000 0.000 0.300 318 Q C -3.228 172.603 176.000 -0.281 0.000 0.954 318 Q CA -1.940 53.742 55.803 -0.202 0.000 0.757 318 Q CB 1.636 30.285 28.738 -0.148 0.000 1.482 318 Q HN -0.165 nan 8.270 nan 0.000 0.437 319 P HA 0.008 nan 4.420 nan 0.000 0.267 319 P C 0.524 177.577 177.300 -0.413 0.000 1.200 319 P CA -0.225 62.599 63.100 -0.461 0.000 0.772 319 P CB 0.408 31.787 31.700 -0.535 0.000 0.855 320 I N 2.044 122.312 120.570 -0.504 0.000 2.264 320 I HA -0.110 4.060 4.170 -0.000 0.000 0.248 320 I C 1.176 177.107 176.117 -0.309 0.000 1.111 320 I CA 1.807 62.899 61.300 -0.346 0.000 1.382 320 I CB -1.375 36.428 38.000 -0.328 0.000 1.060 320 I HN 0.417 nan 8.210 nan 0.000 0.418 321 F N -1.359 118.220 119.950 -0.618 0.000 2.773 321 F HA 0.643 5.170 4.527 -0.000 0.000 0.314 321 F C -0.771 174.700 175.800 -0.549 0.000 1.160 321 F CA -1.491 56.158 58.000 -0.584 0.000 0.920 321 F CB 0.869 39.314 39.000 -0.925 0.000 1.323 321 F HN -0.206 nan 8.300 nan 0.000 0.457 322 E N 0.365 120.482 120.200 -0.139 0.000 2.207 322 E HA 0.671 5.021 4.350 -0.000 0.000 0.270 322 E C -0.368 176.286 176.600 0.091 0.000 0.927 322 E CA -1.046 55.241 56.400 -0.188 0.000 0.799 322 E CB 2.291 31.924 29.700 -0.111 0.000 1.172 322 E HN 0.965 nan 8.360 nan 0.000 0.404 323 G N 1.605 110.429 108.800 0.040 0.000 3.211 323 G HA2 0.556 4.516 3.960 -0.000 0.000 0.262 323 G HA3 0.556 4.516 3.960 -0.000 0.000 0.262 323 G C -2.699 172.262 174.900 0.102 0.000 1.352 323 G CA -1.220 43.965 45.100 0.142 0.000 1.004 323 G HN 0.317 nan 8.290 nan 0.000 0.559 324 P HA 0.261 nan 4.420 nan 0.000 0.279 324 P C 0.231 177.588 177.300 0.094 0.000 1.252 324 P CA -0.225 62.927 63.100 0.087 0.000 0.811 324 P CB 1.540 33.279 31.700 0.065 0.000 1.035 325 S N -0.223 115.548 115.700 0.118 0.000 2.600 325 S HA 0.442 4.912 4.470 -0.000 0.000 0.265 325 S C 1.212 175.870 174.600 0.096 0.000 1.325 325 S CA 0.414 58.688 58.200 0.123 0.000 1.002 325 S CB -0.472 62.809 63.200 0.136 0.000 0.921 325 S HN 0.982 nan 8.310 nan 0.000 0.554 326 G N -0.561 108.291 108.800 0.086 0.000 2.157 326 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.239 326 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.239 326 G C 0.011 174.946 174.900 0.058 0.000 0.982 326 G CA -0.152 44.993 45.100 0.076 0.000 0.650 326 G HN 1.139 nan 8.290 nan 0.000 0.527 327 V N 0.780 120.699 119.914 0.009 0.000 2.599 327 V HA 0.186 4.306 4.120 -0.000 0.000 0.300 327 V C 1.514 177.567 176.094 -0.068 0.000 1.034 327 V CA 1.413 63.666 62.300 -0.078 0.000 1.115 327 V CB 1.296 32.872 31.823 -0.412 0.000 0.934 327 V HN 0.454 nan 8.190 nan 0.000 0.485 328 K N 3.617 124.021 120.400 0.008 0.000 2.348 328 K HA 0.177 4.497 4.320 -0.000 0.000 0.194 328 K C 0.062 176.721 176.600 0.099 0.000 1.052 328 K CA 0.276 56.591 56.287 0.047 0.000 1.004 328 K CB 0.857 33.394 32.500 0.063 0.000 0.873 328 K HN 0.680 nan 8.250 nan 0.000 0.523 329 W N 0.570 121.766 121.300 -0.174 0.000 3.173 329 W HA 0.250 4.910 4.660 0.000 0.000 0.313 329 W C -2.146 174.361 176.519 -0.021 0.000 1.228 329 W CA -1.083 56.094 57.345 -0.280 0.000 1.185 329 W CB 1.367 30.617 29.460 -0.351 0.000 1.390 329 W HN -0.111 nan 8.180 nan 0.000 0.568 330 F N 2.072 122.010 119.950 -0.020 0.000 2.713 330 F HA 0.764 5.291 4.527 -0.000 0.000 0.311 330 F C -1.600 174.384 175.800 0.307 0.000 1.141 330 F CA -0.746 57.433 58.000 0.299 0.000 0.939 330 F CB 1.894 41.128 39.000 0.389 0.000 1.325 330 F HN 0.126 nan 8.300 nan 0.000 0.453 331 D N 0.482 121.091 120.400 0.348 0.000 2.665 331 D HA 0.644 5.284 4.640 -0.000 0.000 0.287 331 D C -1.662 174.871 176.300 0.388 0.000 1.266 331 D CA -0.286 53.798 54.000 0.140 0.000 0.830 331 D CB 2.765 43.642 40.800 0.128 0.000 1.356 331 D HN 0.710 nan 8.370 nan 0.000 0.437 332 I N 0.725 121.435 120.570 0.234 0.000 2.647 332 I HA 0.384 4.554 4.170 -0.000 0.000 0.295 332 I C -0.453 175.815 176.117 0.251 0.000 1.078 332 I CA -0.839 60.592 61.300 0.218 0.000 1.048 332 I CB 2.428 40.393 38.000 -0.057 0.000 1.239 332 I HN 0.090 nan 8.210 nan 0.000 0.421 333 K N 5.166 125.756 120.400 0.317 0.000 2.413 333 K HA 0.327 4.647 4.320 -0.000 0.000 0.257 333 K C -0.667 176.095 176.600 0.271 0.000 0.946 333 K CA -0.537 55.921 56.287 0.284 0.000 0.823 333 K CB 1.816 34.520 32.500 0.340 0.000 1.109 333 K HN 0.650 nan 8.250 nan 0.000 0.427 334 E N 3.932 124.279 120.200 0.244 0.000 2.384 334 E HA -0.017 4.333 4.350 -0.000 0.000 0.266 334 E C -0.425 176.168 176.600 -0.011 0.000 1.012 334 E CA -0.194 56.264 56.400 0.096 0.000 0.901 334 E CB 0.824 30.564 29.700 0.067 0.000 0.967 334 E HN 0.335 nan 8.360 nan 0.000 0.435 341 E N 0.048 120.016 120.200 -0.387 0.000 2.222 341 E HA 0.788 5.138 4.350 -0.000 0.000 0.272 341 E C -0.895 175.385 176.600 -0.533 0.000 0.982 341 E CA -0.490 55.734 56.400 -0.292 0.000 0.842 341 E CB 0.897 30.521 29.700 -0.128 0.000 1.144 341 E HN 0.623 nan 8.360 nan 0.000 0.397 342 Y N -0.484 119.856 120.300 0.067 0.000 2.581 342 Y HA 0.608 5.158 4.550 -0.000 0.000 0.345 342 Y C 0.364 176.284 175.900 0.034 0.000 1.036 342 Y CA -1.070 57.071 58.100 0.069 0.000 1.042 342 Y CB 2.479 41.005 38.460 0.110 0.000 1.289 342 Y HN 0.493 nan 8.280 nan 0.000 0.471 343 R N 2.206 122.802 120.500 0.159 0.000 2.338 343 R HA 0.622 4.962 4.340 -0.000 0.000 0.317 343 R C -1.324 174.943 176.300 -0.054 0.000 0.968 343 R CA -0.568 55.512 56.100 -0.033 0.000 0.849 343 R CB 1.304 31.498 30.300 -0.176 0.000 1.128 343 R HN 0.589 nan 8.270 nan 0.000 0.448 344 I N 4.223 124.816 120.570 0.038 0.000 2.330 344 I HA 0.254 4.424 4.170 -0.000 0.000 0.289 344 I C -0.736 175.518 176.117 0.229 0.000 1.001 344 I CA -0.825 60.630 61.300 0.258 0.000 1.193 344 I CB 0.775 39.097 38.000 0.536 0.000 1.345 344 I HN 0.419 nan 8.210 nan 0.000 0.461 345 Y N 6.952 127.549 120.300 0.495 0.000 2.320 345 Y HA 0.536 5.086 4.550 -0.000 0.000 0.334 345 Y C -0.007 176.281 175.900 0.647 0.000 1.055 345 Y CA -0.712 57.661 58.100 0.455 0.000 1.143 345 Y CB 0.915 39.553 38.460 0.297 0.000 1.193 345 Y HN 0.428 nan 8.280 nan 0.000 0.477 346 F N 2.082 122.384 119.950 0.587 0.000 2.626 346 F HA 0.889 5.416 4.527 -0.000 0.000 0.311 346 F C -1.298 174.782 175.800 0.466 0.000 1.088 346 F CA -2.126 56.152 58.000 0.463 0.000 0.949 346 F CB 1.187 40.373 39.000 0.311 0.000 1.322 346 F HN 0.319 nan 8.300 nan 0.000 0.461 347 I N -0.571 120.277 120.570 0.464 0.000 2.828 347 I HA 0.716 4.886 4.170 -0.000 0.000 0.302 347 I C -1.166 175.144 176.117 0.321 0.000 1.101 347 I CA -1.000 60.523 61.300 0.371 0.000 1.031 347 I CB 2.591 40.777 38.000 0.311 0.000 1.231 347 I HN 0.686 nan 8.210 nan 0.000 0.427 348 K N 1.749 122.345 120.400 0.327 0.000 2.354 348 K HA 0.336 4.656 4.320 -0.000 0.000 0.238 348 K C 0.362 177.064 176.600 0.169 0.000 1.068 348 K CA -0.730 55.697 56.287 0.235 0.000 0.925 348 K CB 1.291 33.959 32.500 0.280 0.000 1.286 348 K HN 0.664 nan 8.250 nan 0.000 0.500 349 E N 0.999 121.278 120.200 0.130 0.000 2.130 349 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 349 E C 0.090 176.742 176.600 0.086 0.000 0.998 349 E CA 1.968 58.429 56.400 0.102 0.000 0.806 349 E CB -0.032 29.719 29.700 0.086 0.000 0.738 349 E HN 0.517 nan 8.360 nan 0.000 0.459 350 N N -1.110 117.639 118.700 0.081 0.000 2.305 350 N HA 0.176 4.916 4.740 -0.000 0.000 0.248 350 N C -1.553 173.964 175.510 0.011 0.000 1.290 350 N CA 0.141 53.214 53.050 0.039 0.000 0.873 350 N CB 1.266 39.767 38.487 0.023 0.000 1.261 350 N HN -0.008 nan 8.380 nan 0.000 0.504 351 S N -0.287 115.430 115.700 0.028 0.000 2.570 351 S HA 0.587 5.057 4.470 -0.000 0.000 0.270 351 S C -1.126 173.391 174.600 -0.138 0.000 1.149 351 S CA -0.824 57.315 58.200 -0.101 0.000 0.837 351 S CB 1.770 64.875 63.200 -0.159 0.000 1.124 351 S HN -0.001 nan 8.310 nan 0.000 0.465 352 I N 1.616 121.957 120.570 -0.381 0.000 2.465 352 I HA 0.509 4.679 4.170 -0.000 0.000 0.291 352 I C -1.493 174.289 176.117 -0.558 0.000 1.014 352 I CA -0.720 60.396 61.300 -0.307 0.000 1.093 352 I CB 1.596 39.355 38.000 -0.402 0.000 1.267 352 I HN 0.689 nan 8.210 nan 0.000 0.431 353 Y N 3.061 123.156 120.300 -0.341 0.000 2.524 353 Y HA 0.644 5.194 4.550 -0.000 0.000 0.344 353 Y C 0.235 175.913 175.900 -0.370 0.000 1.012 353 Y CA -0.808 56.956 58.100 -0.560 0.000 1.068 353 Y CB 2.279 39.903 38.460 -1.394 0.000 1.249 353 Y HN 0.544 nan 8.280 nan 0.000 0.468 354 S N 1.492 117.165 115.700 -0.044 0.000 2.569 354 S HA 0.766 5.236 4.470 -0.000 0.000 0.280 354 S C -1.683 172.972 174.600 0.091 0.000 1.111 354 S CA -0.725 57.481 58.200 0.010 0.000 0.887 354 S CB 1.995 65.156 63.200 -0.065 0.000 1.095 354 S HN 0.597 nan 8.310 nan 0.000 0.476 355 F N 1.935 121.837 119.950 -0.079 0.000 2.539 355 F HA 0.509 5.036 4.527 -0.000 0.000 0.318 355 F C -1.071 174.673 175.800 -0.094 0.000 1.135 355 F CA -0.542 57.360 58.000 -0.164 0.000 0.915 355 F CB 1.660 40.352 39.000 -0.514 0.000 1.176 355 F HN 0.748 nan 8.300 nan 0.000 0.440 356 D N 3.916 123.873 120.400 -0.739 0.000 2.274 356 D HA 0.118 4.758 4.640 -0.000 0.000 0.239 356 D C 1.100 176.959 176.300 -0.735 0.000 1.104 356 D CA 0.152 53.847 54.000 -0.509 0.000 0.840 356 D CB 2.061 42.660 40.800 -0.336 0.000 1.100 356 D HN 0.793 nan 8.370 nan 0.000 0.477 357 T N 1.325 115.736 114.554 -0.239 0.000 2.915 357 T HA -0.097 4.253 4.350 -0.000 0.000 0.269 357 T C 1.592 176.261 174.700 -0.051 0.000 1.071 357 T CA 0.886 62.989 62.100 0.005 0.000 1.132 357 T CB 0.271 69.320 68.868 0.301 0.000 0.878 357 T HN 0.300 nan 8.240 nan 0.000 0.479 358 K N 1.324 121.665 120.400 -0.100 0.000 2.005 358 K HA -0.010 4.310 4.320 -0.000 0.000 0.206 358 K C 2.955 179.495 176.600 -0.101 0.000 1.044 358 K CA 1.527 57.770 56.287 -0.073 0.000 0.942 358 K CB -0.199 32.260 32.500 -0.069 0.000 0.727 358 K HN 0.518 nan 8.250 nan 0.000 0.439 359 S N 0.491 116.097 115.700 -0.157 0.000 2.436 359 S HA -0.029 4.441 4.470 -0.000 0.000 0.228 359 S C 0.568 175.062 174.600 -0.177 0.000 1.014 359 S CA 0.757 58.871 58.200 -0.142 0.000 0.950 359 S CB -0.087 63.027 63.200 -0.143 0.000 0.784 359 S HN 0.263 nan 8.310 nan 0.000 0.504 360 K N -0.438 119.748 120.400 -0.356 0.000 3.341 360 K HA -0.184 4.136 4.320 -0.000 0.000 0.305 360 K C -0.172 176.240 176.600 -0.314 0.000 1.270 360 K CA 0.911 56.949 56.287 -0.414 0.000 0.897 360 K CB -1.625 30.882 32.500 0.012 0.000 1.264 360 K HN 0.581 nan 8.250 nan 0.000 0.468 361 Q N 1.310 120.898 119.800 -0.354 0.000 2.267 361 Q HA 0.214 4.554 4.340 -0.000 0.000 0.255 361 Q C -0.770 175.126 176.000 -0.172 0.000 0.923 361 Q CA 0.343 56.040 55.803 -0.176 0.000 0.925 361 Q CB 1.256 29.916 28.738 -0.130 0.000 1.195 361 Q HN 0.125 nan 8.270 nan 0.000 0.417 362 T N 5.191 119.751 114.554 0.012 0.000 2.794 362 T HA 0.616 4.966 4.350 -0.000 0.000 0.280 362 T C -0.512 174.225 174.700 0.062 0.000 0.987 362 T CA -0.632 61.525 62.100 0.095 0.000 0.993 362 T CB 0.733 69.725 68.868 0.207 0.000 0.939 362 T HN 0.526 nan 8.240 nan 0.000 0.449 363 R N 1.369 121.894 120.500 0.041 0.000 2.778 363 R HA 0.789 5.129 4.340 -0.000 0.000 0.277 363 R C -0.337 175.945 176.300 -0.029 0.000 0.977 363 R CA -0.816 55.288 56.100 0.006 0.000 0.950 363 R CB 1.849 32.137 30.300 -0.019 0.000 1.165 363 R HN 0.792 nan 8.270 nan 0.000 0.474 364 S N -0.500 115.140 115.700 -0.099 0.000 2.697 364 S HA 0.761 5.231 4.470 -0.000 0.000 0.289 364 S C -0.947 173.490 174.600 -0.272 0.000 1.149 364 S CA -0.878 57.135 58.200 -0.312 0.000 0.850 364 S CB 2.134 65.102 63.200 -0.387 0.000 1.151 364 S HN 0.487 nan 8.310 nan 0.000 0.491 365 S N 0.254 115.728 115.700 -0.376 0.000 2.560 365 S HA 0.346 4.816 4.470 -0.000 0.000 0.283 365 S C -2.041 172.406 174.600 -0.255 0.000 1.141 365 S CA -0.643 57.410 58.200 -0.246 0.000 0.902 365 S CB 1.234 64.314 63.200 -0.200 0.000 1.104 365 S HN 0.670 nan 8.310 nan 0.000 0.454 366 Q N 2.082 121.785 119.800 -0.162 0.000 2.260 366 Q HA 0.575 4.915 4.340 -0.000 0.000 0.242 366 Q C 0.196 176.140 176.000 -0.095 0.000 0.932 366 Q CA -0.557 55.174 55.803 -0.120 0.000 0.891 366 Q CB 1.540 30.233 28.738 -0.075 0.000 1.222 366 Q HN 0.936 nan 8.270 nan 0.000 0.453 367 V N -1.965 117.904 119.914 -0.075 0.000 2.962 367 V HA 0.320 4.440 4.120 -0.000 0.000 0.313 367 V C 0.193 176.236 176.094 -0.086 0.000 1.099 367 V CA -0.839 61.425 62.300 -0.060 0.000 0.971 367 V CB 2.125 33.946 31.823 -0.003 0.000 1.028 367 V HN 0.645 nan 8.190 nan 0.000 0.430 368 D N 1.674 121.991 120.400 -0.138 0.000 2.317 368 D HA 0.229 4.869 4.640 -0.000 0.000 0.211 368 D C 0.942 177.140 176.300 -0.170 0.000 0.966 368 D CA 1.242 55.154 54.000 -0.147 0.000 0.876 368 D CB 0.301 40.999 40.800 -0.170 0.000 0.927 368 D HN 1.094 nan 8.370 nan 0.000 0.519 369 A N -0.023 122.655 122.820 -0.237 0.000 2.272 369 A HA 0.530 4.850 4.320 -0.000 0.000 0.275 369 A C 0.034 177.570 177.584 -0.080 0.000 1.096 369 A CA -0.414 51.483 52.037 -0.233 0.000 0.822 369 A CB 0.460 19.192 19.000 -0.446 0.000 1.088 369 A HN 0.155 nan 8.150 nan 0.000 0.495 370 R N 0.602 121.082 120.500 -0.034 0.000 2.204 370 R HA 0.376 4.716 4.340 -0.000 0.000 0.341 370 R C -1.164 175.195 176.300 0.097 0.000 1.035 370 R CA -0.132 55.991 56.100 0.039 0.000 0.887 370 R CB 0.450 30.780 30.300 0.050 0.000 1.114 370 R HN 0.572 nan 8.270 nan 0.000 0.473 371 L N 3.185 124.481 121.223 0.121 0.000 2.349 371 L HA 0.200 4.540 4.340 -0.000 0.000 0.275 371 L C 0.823 177.799 176.870 0.177 0.000 1.115 371 L CA -0.016 54.927 54.840 0.171 0.000 0.820 371 L CB 0.476 42.640 42.059 0.174 0.000 1.135 371 L HN 0.618 nan 8.230 nan 0.000 0.445 372 F N 1.055 121.005 119.950 0.000 0.000 2.514 372 F HA 0.167 4.694 4.527 -0.000 0.000 0.281 372 F C 0.920 176.567 175.800 -0.257 0.000 1.060 372 F CA 0.414 58.371 58.000 -0.072 0.000 1.397 372 F CB 0.726 39.672 39.000 -0.090 0.000 1.129 372 F HN 0.580 nan 8.300 nan 0.000 0.620 373 S N -0.458 115.099 115.700 -0.238 0.000 2.611 373 S HA 0.552 5.022 4.470 -0.000 0.000 0.268 373 S C -1.720 172.599 174.600 -0.468 0.000 1.156 373 S CA -0.535 57.162 58.200 -0.838 0.000 0.817 373 S CB 1.362 63.405 63.200 -1.928 0.000 1.122 373 S HN 0.292 nan 8.310 nan 0.000 0.466 374 V N 2.183 121.796 119.914 -0.503 0.000 2.531 374 V HA 0.772 4.892 4.120 -0.000 0.000 0.301 374 V C -1.356 174.579 176.094 -0.266 0.000 1.034 374 V CA -0.708 61.366 62.300 -0.375 0.000 0.865 374 V CB 1.409 33.088 31.823 -0.240 0.000 0.995 374 V HN 0.987 nan 8.190 nan 0.000 0.424 375 M N 6.329 125.746 119.600 -0.305 0.000 2.393 375 M HA 0.551 5.031 4.480 -0.000 0.000 0.299 375 M C -1.320 174.884 176.300 -0.160 0.000 1.103 375 M CA -0.791 54.439 55.300 -0.116 0.000 0.910 375 M CB 2.306 34.877 32.600 -0.048 0.000 1.659 375 M HN 0.391 nan 8.290 nan 0.000 0.445 376 V N 2.518 122.393 119.914 -0.066 0.000 2.370 376 V HA 0.406 4.526 4.120 -0.000 0.000 0.279 376 V C 0.616 176.703 176.094 -0.012 0.000 1.029 376 V CA -0.233 62.023 62.300 -0.074 0.000 0.870 376 V CB 1.233 33.054 31.823 -0.003 0.000 0.984 376 V HN 1.081 nan 8.190 nan 0.000 0.451 377 T N 1.554 116.093 114.554 -0.025 0.000 2.507 377 T HA 0.069 4.419 4.350 -0.000 0.000 0.180 377 T C 1.662 176.371 174.700 0.013 0.000 0.681 377 T CA 0.657 62.764 62.100 0.012 0.000 1.959 377 T CB -0.266 68.612 68.868 0.017 0.000 2.896 377 T HN 0.611 nan 8.240 nan 0.000 0.391 378 S N 0.347 116.051 115.700 0.007 0.000 2.496 378 S HA 0.280 4.750 4.470 -0.000 0.000 0.224 378 S C 0.626 175.227 174.600 0.001 0.000 0.996 378 S CA -0.111 58.096 58.200 0.012 0.000 0.927 378 S CB -0.428 62.777 63.200 0.008 0.000 0.774 378 S HN 0.551 nan 8.310 nan 0.000 0.524 379 K N 0.801 121.181 120.400 -0.032 0.000 2.466 379 K HA 0.508 4.828 4.320 -0.000 0.000 0.260 379 K C -3.373 173.111 176.600 -0.194 0.000 1.011 379 K CA -2.580 53.661 56.287 -0.077 0.000 0.871 379 K CB 1.718 34.182 32.500 -0.060 0.000 1.404 379 K HN -0.106 nan 8.250 nan 0.000 0.450 380 P HA 0.170 nan 4.420 nan 0.000 0.276 380 P C -1.035 175.878 177.300 -0.645 0.000 1.243 380 P CA -0.001 62.678 63.100 -0.701 0.000 0.768 380 P CB 0.377 31.377 31.700 -1.167 0.000 0.856 381 L N 4.267 125.099 121.223 -0.652 0.000 2.313 381 L HA 0.481 4.821 4.340 -0.000 0.000 0.283 381 L C -0.283 176.160 176.870 -0.711 0.000 1.013 381 L CA -0.631 53.888 54.840 -0.534 0.000 0.816 381 L CB 0.680 42.553 42.059 -0.309 0.000 1.236 381 L HN 0.252 nan 8.230 nan 0.000 0.419 382 F N 3.825 123.565 119.950 -0.349 0.000 2.361 382 F HA 0.443 4.970 4.527 -0.000 0.000 0.364 382 F C 0.067 175.750 175.800 -0.195 0.000 1.117 382 F CA -0.539 57.303 58.000 -0.264 0.000 1.071 382 F CB 1.137 39.963 39.000 -0.289 0.000 1.188 382 F HN 0.214 nan 8.300 nan 0.000 0.464 383 I N 3.684 124.259 120.570 0.009 0.000 2.315 383 I HA 0.638 4.808 4.170 -0.000 0.000 0.291 383 I C 0.176 176.391 176.117 0.162 0.000 1.006 383 I CA -0.009 61.309 61.300 0.030 0.000 1.265 383 I CB 0.903 38.877 38.000 -0.044 0.000 1.387 383 I HN 0.679 nan 8.210 nan 0.000 0.475 384 A N 4.132 127.069 122.820 0.196 0.000 2.530 384 A HA 0.539 4.859 4.320 -0.000 0.000 0.288 384 A C 0.563 178.242 177.584 0.158 0.000 1.172 384 A CA -0.495 51.656 52.037 0.190 0.000 0.733 384 A CB 0.815 19.931 19.000 0.193 0.000 1.320 384 A HN 0.696 nan 8.150 nan 0.000 0.419 385 D N 0.103 120.571 120.400 0.113 0.000 2.190 385 D HA -0.230 4.410 4.640 -0.000 0.000 0.200 385 D C 1.349 177.747 176.300 0.162 0.000 0.992 385 D CA 2.066 56.139 54.000 0.122 0.000 0.854 385 D CB -0.582 40.254 40.800 0.060 0.000 0.936 385 D HN 0.692 nan 8.370 nan 0.000 0.462 386 I N -3.970 116.593 120.570 -0.012 0.000 3.419 386 I HA 0.423 4.593 4.170 -0.000 0.000 0.286 386 I C 1.181 177.076 176.117 -0.370 0.000 1.268 386 I CA 0.412 61.638 61.300 -0.122 0.000 1.414 386 I CB 0.270 38.081 38.000 -0.316 0.000 1.074 386 I HN 0.208 nan 8.210 nan 0.000 0.457 387 G N 1.658 110.093 108.800 -0.609 0.000 2.291 387 G HA2 0.149 4.109 3.960 -0.000 0.000 0.249 387 G HA3 0.149 4.109 3.960 -0.000 0.000 0.249 387 G C -1.407 173.181 174.900 -0.520 0.000 1.340 387 G CA -0.552 43.696 45.100 -1.419 0.000 1.017 387 G HN 0.048 nan 8.290 nan 0.000 0.470 388 I N 2.163 122.449 120.570 -0.474 0.000 2.355 388 I HA 0.529 4.699 4.170 -0.000 0.000 0.288 388 I C 0.880 176.740 176.117 -0.429 0.000 0.999 388 I CA -0.325 60.699 61.300 -0.460 0.000 1.163 388 I CB 0.484 37.926 38.000 -0.929 0.000 1.316 388 I HN 0.833 nan 8.210 nan 0.000 0.454 389 G N 6.164 114.574 108.800 -0.650 0.000 2.327 389 G HA2 0.487 4.447 3.960 -0.000 0.000 0.302 389 G HA3 0.487 4.447 3.960 -0.000 0.000 0.302 389 G C -0.375 174.198 174.900 -0.546 0.000 1.113 389 G CA -0.253 44.149 45.100 -1.164 0.000 0.921 389 G HN 0.347 nan 8.290 nan 0.000 0.425 390 V N 2.797 122.488 119.914 -0.371 0.000 2.383 390 V HA 0.785 4.905 4.120 -0.000 0.000 0.275 390 V C 0.970 176.990 176.094 -0.123 0.000 1.036 390 V CA 0.704 62.898 62.300 -0.176 0.000 0.889 390 V CB 0.102 31.906 31.823 -0.032 0.000 0.985 390 V HN 1.562 nan 8.190 nan 0.000 0.459 391 G N 4.592 113.359 108.800 -0.056 0.000 2.746 391 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.685 391 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.685 391 G C -0.752 174.192 174.900 0.074 0.000 1.350 391 G CA -0.373 44.726 45.100 -0.001 0.000 0.837 391 G HN 0.734 nan 8.290 nan 0.000 0.564 392 M N 1.256 120.904 119.600 0.079 0.000 2.314 392 M HA 0.517 4.997 4.480 -0.000 0.000 0.342 392 M C -1.747 174.532 176.300 -0.036 0.000 1.171 392 M CA -1.611 53.721 55.300 0.053 0.000 1.098 392 M CB 1.217 33.927 32.600 0.183 0.000 1.559 392 M HN 0.521 nan 8.290 nan 0.000 0.459 393 P HA 0.000 nan 4.420 nan 0.000 0.216 393 P CA 0.000 63.055 63.100 -0.075 0.000 0.800 393 P CB 0.000 31.637 31.700 -0.105 0.000 0.726