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 1xh2_1_A DATA FIRST_RESID 2 DATA SEQUENCE YSPNTQQGRT SIVHLFEWRW VDIALEcERY LAPKGFGGVQ VSPPNENVAI DATA SEQUENCE YNPFRPWWER YQPVSYKLcT RSGNEDEFRN MVTRcNNVGV RIYVDAVINH DATA SEQUENCE MCGNAVSAGT SSTcGSYFNP GSRDFPAVPY SGWDFNDGKc KTGSGDIENY DATA SEQUENCE NDATQVRDcR LTGLLDLALE KDYVRSKIAE YMNHLIDIGV AGFRLDASKH DATA SEQUENCE MWPGDIKAIL DKLHNLNSNW FPAGSKPFIY QEVIDLGGEP IKSSDYFGNG DATA SEQUENCE RVTEFKYGAK LGTVIRKWNG EKMSYLKNWG EGWGFVPSDR ALVFVDSHDN DATA SEQUENCE QRGHGAGGAS ILTFWDARLY KMAVGFMLAH PYGFTRVMSS YRWPRQFQNG DATA SEQUENCE NDVNDWVGPP NNNGVIKEVT INPDTTcGND WVcEHRWRQI RNMVIFRNVV DATA SEQUENCE DGQPFTNWYD NGSNQVAFGR GNRGFIVFNN DDWSFSLTLQ TGLPAGTYcD DATA SEQUENCE VISGDKINGN cTGIKIYVSD DGKAHFSISN SAEDPFIAIH AESKL 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.987 175.900 0.144 0.000 1.272 2 Y CA 0.000 58.204 58.100 0.173 0.000 1.940 2 Y CB 0.000 38.493 38.460 0.055 0.000 1.050 3 S N 4.217 120.009 115.700 0.153 0.000 2.513 3 S HA 0.216 4.686 4.470 0.000 0.000 0.276 3 S C -1.874 172.473 174.600 -0.421 0.000 1.254 3 S CA -0.838 57.291 58.200 -0.118 0.000 1.053 3 S CB 1.291 64.463 63.200 -0.047 0.000 0.958 3 S HN -0.003 nan 8.310 nan 0.000 0.491 4 P HA -0.030 nan 4.420 nan 0.000 0.222 4 P C 0.063 177.122 177.300 -0.402 0.000 1.147 4 P CA 0.563 62.752 63.100 -1.517 0.000 0.790 4 P CB -0.036 30.657 31.700 -1.677 0.000 0.780 5 N N -2.386 116.197 118.700 -0.195 0.000 2.782 5 N HA -0.104 4.636 4.740 0.000 0.000 0.251 5 N C 0.001 175.582 175.510 0.117 0.000 1.101 5 N CA 1.452 54.528 53.050 0.042 0.000 0.764 5 N CB -2.280 36.266 38.487 0.099 0.000 1.122 5 N HN 0.340 nan 8.380 nan 0.000 0.561 6 T N -2.583 111.990 114.554 0.032 0.000 2.788 6 T HA 0.267 4.617 4.350 0.000 0.000 0.287 6 T C 0.541 175.263 174.700 0.037 0.000 1.007 6 T CA -0.417 61.725 62.100 0.071 0.000 1.005 6 T CB 1.745 70.668 68.868 0.091 0.000 1.012 6 T HN 0.162 nan 8.240 nan 0.000 0.530 7 Q N 0.778 120.590 119.800 0.020 0.000 2.373 7 Q HA 0.075 4.415 4.340 0.000 0.000 0.255 7 Q C -0.018 175.983 176.000 0.001 0.000 0.980 7 Q CA -0.626 55.176 55.803 -0.002 0.000 0.882 7 Q CB 0.489 29.215 28.738 -0.018 0.000 1.249 7 Q HN 0.503 nan 8.270 nan 0.000 0.438 8 Q N 1.240 121.038 119.800 -0.004 0.000 2.262 8 Q HA 0.034 4.374 4.340 0.000 0.000 0.298 8 Q C 0.662 176.655 176.000 -0.013 0.000 1.083 8 Q CA 1.329 57.128 55.803 -0.006 0.000 0.962 8 Q CB 0.414 29.147 28.738 -0.008 0.000 1.104 8 Q HN 1.022 nan 8.270 nan 0.000 0.376 9 G N 3.241 112.032 108.800 -0.015 0.000 2.201 9 G HA2 -0.223 3.737 3.960 0.000 0.000 0.212 9 G HA3 -0.223 3.737 3.960 0.000 0.000 0.212 9 G C 0.032 174.909 174.900 -0.038 0.000 0.994 9 G CA -0.375 44.707 45.100 -0.030 0.000 0.644 9 G HN 0.475 nan 8.290 nan 0.000 0.508 10 R N 0.704 121.194 120.500 -0.017 0.000 2.343 10 R HA 0.570 4.910 4.340 0.000 0.000 0.320 10 R C 0.802 177.106 176.300 0.007 0.000 0.956 10 R CA 0.189 56.277 56.100 -0.020 0.000 0.836 10 R CB 1.200 31.506 30.300 0.009 0.000 1.151 10 R HN 0.283 nan 8.270 nan 0.000 0.450 11 T N -2.616 111.901 114.554 -0.062 0.000 3.132 11 T HA 0.251 4.601 4.350 0.000 0.000 0.274 11 T C 0.293 174.768 174.700 -0.375 0.000 1.011 11 T CA -0.279 61.767 62.100 -0.090 0.000 0.899 11 T CB 0.409 69.210 68.868 -0.113 0.000 1.089 11 T HN 0.270 nan 8.240 nan 0.000 0.543 12 S N 1.353 116.880 115.700 -0.289 0.000 2.564 12 S HA 0.767 5.237 4.470 0.000 0.000 0.274 12 S C -0.866 173.683 174.600 -0.085 0.000 1.124 12 S CA -1.074 56.883 58.200 -0.405 0.000 0.869 12 S CB 1.801 64.810 63.200 -0.318 0.000 1.105 12 S HN 0.597 nan 8.310 nan 0.000 0.472 13 I N -0.702 119.836 120.570 -0.052 0.000 2.693 13 I HA 0.908 5.078 4.170 0.000 0.000 0.303 13 I C -0.984 175.213 176.117 0.134 0.000 1.025 13 I CA -0.993 60.392 61.300 0.141 0.000 1.086 13 I CB 1.753 39.851 38.000 0.163 0.000 1.268 13 I HN 0.437 nan 8.210 nan 0.000 0.440 14 V N 4.121 124.126 119.914 0.152 0.000 2.555 14 V HA 0.406 4.526 4.120 0.000 0.000 0.302 14 V C -0.985 175.135 176.094 0.044 0.000 1.038 14 V CA -0.361 61.976 62.300 0.062 0.000 0.887 14 V CB 1.569 33.329 31.823 -0.105 0.000 0.991 14 V HN 0.873 nan 8.190 nan 0.000 0.434 15 H N 6.772 125.802 119.070 -0.066 0.000 2.820 15 H HA 0.397 4.953 4.556 -0.000 0.000 0.278 15 H C -0.327 174.930 175.328 -0.118 0.000 1.142 15 H CA -0.551 55.481 56.048 -0.026 0.000 1.346 15 H CB 0.358 30.139 29.762 0.032 0.000 1.438 15 H HN 0.603 nan 8.280 nan 0.000 0.473 16 L N 6.845 127.946 121.223 -0.203 0.000 2.423 16 L HA 0.084 4.424 4.340 0.000 0.000 0.249 16 L C 0.130 176.855 176.870 -0.242 0.000 1.276 16 L CA -0.591 53.851 54.840 -0.663 0.000 1.199 16 L CB -0.787 40.624 42.059 -1.079 0.000 1.407 16 L HN 0.458 nan 8.230 nan 0.000 0.410 17 F N 4.310 123.983 119.950 -0.462 0.000 2.569 17 F HA -0.063 4.464 4.527 -0.000 0.000 0.395 17 F C 1.396 177.410 175.800 0.356 0.000 1.028 17 F CA 0.381 58.221 58.000 -0.267 0.000 1.158 17 F CB -0.147 38.645 39.000 -0.345 0.000 1.023 17 F HN 0.516 nan 8.300 nan 0.000 0.547 18 E N 2.217 122.392 120.200 -0.042 0.000 3.673 18 E HA -0.308 4.042 4.350 0.000 0.000 0.309 18 E C -0.217 176.501 176.600 0.197 0.000 0.819 18 E CA 1.019 57.395 56.400 -0.040 0.000 1.111 18 E CB -1.671 27.890 29.700 -0.233 0.000 1.561 18 E HN 0.641 nan 8.360 nan 0.000 0.450 19 W N 1.573 122.827 121.300 -0.076 0.000 2.123 19 W HA 0.139 4.799 4.660 -0.000 0.000 0.351 19 W C 1.520 177.892 176.519 -0.246 0.000 1.292 19 W CA 0.220 57.415 57.345 -0.250 0.000 1.263 19 W CB 0.195 29.504 29.460 -0.252 0.000 1.165 19 W HN -0.088 nan 8.180 nan 0.000 0.590 20 R N 1.329 121.778 120.500 -0.086 0.000 2.459 20 R HA 0.136 4.476 4.340 0.000 0.000 0.281 20 R C 1.048 177.404 176.300 0.095 0.000 1.050 20 R CA -0.473 55.512 56.100 -0.192 0.000 1.055 20 R CB 0.567 30.762 30.300 -0.174 0.000 1.045 20 R HN 0.669 nan 8.270 nan 0.000 0.495 21 W N 0.708 122.063 121.300 0.092 0.000 2.318 21 W HA -0.253 4.407 4.660 0.000 0.000 0.313 21 W C 1.941 178.482 176.519 0.037 0.000 1.221 21 W CA 0.239 57.633 57.345 0.081 0.000 1.266 21 W CB -0.330 29.198 29.460 0.115 0.000 1.150 21 W HN 0.420 nan 8.180 nan 0.000 0.496 22 V N 1.064 121.127 119.914 0.249 0.000 2.407 22 V HA -0.273 3.847 4.120 0.000 0.000 0.248 22 V C 1.736 177.885 176.094 0.091 0.000 1.055 22 V CA 2.338 64.717 62.300 0.131 0.000 1.049 22 V CB -0.549 31.320 31.823 0.075 0.000 0.662 22 V HN 0.076 nan 8.190 nan 0.000 0.455 23 D N -0.220 120.224 120.400 0.073 0.000 2.149 23 D HA -0.061 4.579 4.640 0.000 0.000 0.201 23 D C 2.056 178.485 176.300 0.216 0.000 0.972 23 D CA 1.556 55.583 54.000 0.046 0.000 0.835 23 D CB -0.066 40.639 40.800 -0.159 0.000 0.966 23 D HN 0.492 nan 8.370 nan 0.000 0.476 24 I N 1.116 121.852 120.570 0.277 0.000 2.252 24 I HA -0.202 3.968 4.170 0.000 0.000 0.245 24 I C 2.523 178.696 176.117 0.093 0.000 1.102 24 I CA 0.703 62.129 61.300 0.211 0.000 1.385 24 I CB -0.274 37.848 38.000 0.204 0.000 1.064 24 I HN -0.100 nan 8.210 nan 0.000 0.414 25 A N 1.390 124.258 122.820 0.080 0.000 1.883 25 A HA -0.185 4.135 4.320 0.000 0.000 0.217 25 A C 2.319 179.922 177.584 0.032 0.000 1.186 25 A CA 1.544 53.594 52.037 0.021 0.000 0.624 25 A CB -0.888 18.125 19.000 0.022 0.000 0.822 25 A HN 0.379 nan 8.150 nan 0.000 0.444 26 L N -1.196 120.061 121.223 0.058 0.000 2.056 26 L HA -0.180 4.161 4.340 0.000 0.000 0.207 26 L C 2.655 179.573 176.870 0.080 0.000 1.078 26 L CA 1.694 56.568 54.840 0.057 0.000 0.749 26 L CB -0.441 41.648 42.059 0.049 0.000 0.901 26 L HN 0.453 nan 8.230 nan 0.000 0.433 27 E N -0.327 119.943 120.200 0.115 0.000 2.110 27 E HA -0.202 4.148 4.350 0.000 0.000 0.193 27 E C 2.252 178.904 176.600 0.086 0.000 0.988 27 E CA 1.345 57.828 56.400 0.138 0.000 0.804 27 E CB -0.228 29.575 29.700 0.171 0.000 0.745 27 E HN 0.415 nan 8.360 nan 0.000 0.458 28 c N 0.555 119.174 118.600 0.031 0.000 2.429 28 c HA -0.107 4.463 4.570 0.000 0.000 0.277 28 c C 2.332 176.434 174.090 0.020 0.000 1.262 28 c CA 1.239 57.567 56.329 -0.001 0.000 1.733 28 c CB -0.835 41.648 42.510 -0.045 0.000 2.010 28 c HN 0.539 nan 8.230 nan 0.000 0.483 29 E N 0.382 120.599 120.200 0.028 0.000 2.051 29 E HA -0.140 4.210 4.350 0.000 0.000 0.189 29 E C 2.346 178.978 176.600 0.053 0.000 0.979 29 E CA 0.833 57.251 56.400 0.029 0.000 0.803 29 E CB -0.256 29.458 29.700 0.023 0.000 0.761 29 E HN 0.694 nan 8.360 nan 0.000 0.451 30 R N -0.810 119.741 120.500 0.085 0.000 2.200 30 R HA -0.022 4.318 4.340 0.000 0.000 0.208 30 R C 1.202 177.614 176.300 0.187 0.000 1.033 30 R CA 1.036 57.204 56.100 0.114 0.000 1.000 30 R CB 0.053 30.421 30.300 0.113 0.000 0.906 30 R HN 0.231 nan 8.270 nan 0.000 0.462 31 Y N 0.072 120.390 120.300 0.031 0.000 3.199 31 Y HA 0.249 4.799 4.550 0.000 0.000 0.211 31 Y C 1.811 177.739 175.900 0.047 0.000 0.959 31 Y CA -0.223 57.900 58.100 0.039 0.000 1.528 31 Y CB 0.077 38.552 38.460 0.025 0.000 1.487 31 Y HN -0.171 nan 8.280 nan 0.000 0.403 32 L N 0.724 122.015 121.223 0.114 0.000 1.997 32 L HA -0.317 4.024 4.340 0.000 0.000 0.216 32 L C 2.609 179.537 176.870 0.097 0.000 1.074 32 L CA 1.922 56.783 54.840 0.035 0.000 0.763 32 L CB -1.101 40.947 42.059 -0.019 0.000 0.890 32 L HN 0.429 nan 8.230 nan 0.000 0.434 33 A N 0.196 123.043 122.820 0.044 0.000 1.858 33 A HA -0.108 4.212 4.320 0.000 0.000 0.216 33 A C 0.106 177.696 177.584 0.010 0.000 1.190 33 A CA 1.696 53.750 52.037 0.028 0.000 0.617 33 A CB -1.897 17.107 19.000 0.006 0.000 0.827 33 A HN 0.320 nan 8.150 nan 0.000 0.443 34 P HA -0.101 nan 4.420 nan 0.000 0.219 34 P C 0.826 178.087 177.300 -0.065 0.000 1.146 34 P CA 1.295 64.372 63.100 -0.038 0.000 0.808 34 P CB 0.025 31.701 31.700 -0.040 0.000 0.779 35 K N -1.639 118.702 120.400 -0.099 0.000 2.404 35 K HA 0.332 4.652 4.320 0.000 0.000 0.194 35 K C 1.117 177.714 176.600 -0.004 0.000 1.023 35 K CA 0.512 56.749 56.287 -0.084 0.000 1.094 35 K CB -0.721 31.642 32.500 -0.229 0.000 0.841 35 K HN 0.114 nan 8.250 nan 0.000 0.523 36 G N 0.515 109.330 108.800 0.025 0.000 2.137 36 G HA2 -0.262 3.698 3.960 0.000 0.000 0.237 36 G HA3 -0.262 3.698 3.960 0.000 0.000 0.237 36 G C -0.244 174.623 174.900 -0.057 0.000 1.002 36 G CA -0.392 44.690 45.100 -0.030 0.000 0.702 36 G HN 0.169 nan 8.290 nan 0.000 0.515 37 F N 0.408 120.339 119.950 -0.033 0.000 2.429 37 F HA 0.514 5.041 4.527 -0.000 0.000 0.348 37 F C 1.800 177.604 175.800 0.007 0.000 1.109 37 F CA 0.906 58.904 58.000 -0.004 0.000 1.232 37 F CB 1.402 40.416 39.000 0.022 0.000 1.157 37 F HN -0.001 nan 8.300 nan 0.000 0.564 38 G N 1.261 110.160 108.800 0.165 0.000 2.426 38 G HA2 0.400 4.360 3.960 0.000 0.000 0.214 38 G HA3 0.400 4.360 3.960 0.000 0.000 0.214 38 G C 0.486 175.512 174.900 0.211 0.000 1.156 38 G CA 0.678 45.873 45.100 0.158 0.000 0.802 38 G HN 1.005 nan 8.290 nan 0.000 0.534 39 G N -2.010 106.951 108.800 0.269 0.000 2.548 39 G HA2 0.468 4.428 3.960 0.000 0.000 0.301 39 G HA3 0.468 4.428 3.960 0.000 0.000 0.301 39 G C -2.220 172.825 174.900 0.241 0.000 1.349 39 G CA -0.240 45.032 45.100 0.288 0.000 0.792 39 G HN 0.479 nan 8.290 nan 0.000 0.481 40 V N 0.370 120.416 119.914 0.220 0.000 2.686 40 V HA 0.527 4.647 4.120 0.000 0.000 0.306 40 V C -0.308 175.940 176.094 0.257 0.000 1.065 40 V CA -0.645 61.736 62.300 0.136 0.000 0.894 40 V CB 1.666 33.476 31.823 -0.023 0.000 1.004 40 V HN 0.848 nan 8.190 nan 0.000 0.424 41 Q N 3.547 123.506 119.800 0.266 0.000 2.322 41 Q HA 0.609 4.949 4.340 0.000 0.000 0.256 41 Q C -0.594 175.604 176.000 0.330 0.000 0.960 41 Q CA -0.423 55.559 55.803 0.298 0.000 0.934 41 Q CB 1.734 30.581 28.738 0.181 0.000 1.200 41 Q HN 0.813 nan 8.270 nan 0.000 0.435 42 V N 1.207 121.298 119.914 0.295 0.000 2.834 42 V HA 0.588 4.708 4.120 0.000 0.000 0.313 42 V C 0.121 176.483 176.094 0.446 0.000 1.060 42 V CA -0.817 61.723 62.300 0.400 0.000 0.989 42 V CB 1.672 33.713 31.823 0.363 0.000 1.041 42 V HN 0.754 nan 8.190 nan 0.000 0.459 43 S N 2.724 118.740 115.700 0.527 0.000 2.600 43 S HA 0.354 4.824 4.470 0.000 0.000 0.265 43 S C -2.393 172.414 174.600 0.345 0.000 1.325 43 S CA -0.397 58.048 58.200 0.409 0.000 1.002 43 S CB 0.205 63.584 63.200 0.297 0.000 0.921 43 S HN 0.851 nan 8.310 nan 0.000 0.554 44 P HA 0.044 nan 4.420 nan 0.000 0.258 44 P C -1.927 175.499 177.300 0.209 0.000 1.172 44 P CA -0.679 62.482 63.100 0.103 0.000 0.762 44 P CB 0.006 31.634 31.700 -0.120 0.000 0.764 45 P HA -0.041 nan 4.420 nan 0.000 0.255 45 P C -0.095 177.272 177.300 0.111 0.000 1.248 45 P CA 0.624 63.861 63.100 0.228 0.000 0.807 45 P CB 0.159 31.672 31.700 -0.312 0.000 1.150 46 N N 0.580 119.337 118.700 0.095 0.000 2.495 46 N HA 0.043 4.783 4.740 0.000 0.000 0.280 46 N C -0.201 175.282 175.510 -0.045 0.000 1.168 46 N CA -0.469 52.589 53.050 0.013 0.000 0.978 46 N CB 1.270 39.703 38.487 -0.091 0.000 1.191 46 N HN -0.041 nan 8.380 nan 0.000 0.497 47 E N 0.394 120.547 120.200 -0.078 0.000 2.465 47 E HA -0.078 4.272 4.350 0.000 0.000 0.260 47 E C -0.379 176.128 176.600 -0.155 0.000 0.980 47 E CA -0.068 56.272 56.400 -0.099 0.000 0.927 47 E CB 0.261 29.904 29.700 -0.095 0.000 0.934 47 E HN 0.720 nan 8.360 nan 0.000 0.459 48 N N 2.067 120.678 118.700 -0.149 0.000 2.577 48 N HA 0.252 4.992 4.740 0.000 0.000 0.285 48 N C -0.858 174.525 175.510 -0.211 0.000 1.309 48 N CA -0.758 52.185 53.050 -0.177 0.000 0.798 48 N CB 1.075 39.480 38.487 -0.136 0.000 1.463 48 N HN 0.171 nan 8.380 nan 0.000 0.518 49 V N 0.229 120.005 119.914 -0.229 0.000 2.637 49 V HA 0.345 4.465 4.120 0.000 0.000 0.296 49 V C 0.636 176.633 176.094 -0.162 0.000 1.046 49 V CA -0.557 61.614 62.300 -0.216 0.000 1.066 49 V CB 0.646 32.379 31.823 -0.150 0.000 0.968 49 V HN 0.846 nan 8.190 nan 0.000 0.483 50 A N 6.942 129.683 122.820 -0.133 0.000 2.279 50 A HA 0.669 4.990 4.320 0.000 0.000 0.306 50 A C -0.353 176.991 177.584 -0.400 0.000 1.300 50 A CA -0.340 51.520 52.037 -0.295 0.000 0.925 50 A CB -0.195 18.672 19.000 -0.221 0.000 1.152 50 A HN 0.760 nan 8.150 nan 0.000 0.544 51 I N 2.650 122.909 120.570 -0.519 0.000 2.339 51 I HA 0.235 4.405 4.170 0.000 0.000 0.290 51 I C -0.264 175.472 176.117 -0.636 0.000 0.994 51 I CA -0.191 60.855 61.300 -0.424 0.000 1.191 51 I CB 1.340 39.151 38.000 -0.314 0.000 1.343 51 I HN 0.792 nan 8.210 nan 0.000 0.458 52 Y N 3.192 123.427 120.300 -0.108 0.000 2.449 52 Y HA 0.179 4.729 4.550 -0.000 0.000 0.254 52 Y C 0.715 176.612 175.900 -0.005 0.000 1.140 52 Y CA -0.275 57.799 58.100 -0.043 0.000 1.272 52 Y CB 0.231 38.715 38.460 0.039 0.000 1.114 52 Y HN 0.496 nan 8.280 nan 0.000 0.525 53 N N 1.463 120.179 118.700 0.026 0.000 2.648 53 N HA 0.236 4.977 4.740 0.000 0.000 0.261 53 N C -2.944 172.495 175.510 -0.118 0.000 1.138 53 N CA -1.876 51.154 53.050 -0.035 0.000 0.804 53 N CB 1.071 39.570 38.487 0.019 0.000 1.237 53 N HN -0.155 nan 8.380 nan 0.000 0.532 54 P HA 0.156 nan 4.420 nan 0.000 0.273 54 P C -0.439 176.710 177.300 -0.253 0.000 1.250 54 P CA -0.377 62.403 63.100 -0.532 0.000 0.793 54 P CB 0.581 31.453 31.700 -1.380 0.000 1.011 55 F N 2.782 122.622 119.950 -0.184 0.000 2.506 55 F HA 0.055 4.582 4.527 -0.000 0.000 0.369 55 F C 0.777 176.589 175.800 0.021 0.000 1.114 55 F CA -0.072 57.941 58.000 0.022 0.000 1.121 55 F CB -0.210 38.883 39.000 0.154 0.000 1.104 55 F HN 0.218 nan 8.300 nan 0.000 0.564 56 R N 3.879 123.959 120.500 -0.700 0.000 2.800 56 R HA -0.165 4.175 4.340 0.000 0.000 0.246 56 R C -2.654 173.419 176.300 -0.378 0.000 0.855 56 R CA 0.161 55.865 56.100 -0.660 0.000 0.631 56 R CB -2.239 27.573 30.300 -0.812 0.000 1.386 56 R HN 0.381 nan 8.270 nan 0.000 0.519 57 P HA 0.002 nan 4.420 nan 0.000 0.274 57 P C 1.450 178.433 177.300 -0.528 0.000 1.237 57 P CA -0.573 62.200 63.100 -0.547 0.000 0.793 57 P CB 0.272 31.119 31.700 -1.422 0.000 0.977 58 W N 3.073 124.245 121.300 -0.214 0.000 2.374 58 W HA -0.118 4.542 4.660 -0.000 0.000 0.288 58 W C 1.557 178.179 176.519 0.171 0.000 1.218 58 W CA 0.860 58.210 57.345 0.009 0.000 1.245 58 W CB -1.760 27.856 29.460 0.261 0.000 1.126 58 W HN 0.462 nan 8.180 nan 0.000 0.545 59 W N 3.338 124.095 121.300 -0.905 0.000 2.961 59 W HA 0.024 4.684 4.660 0.000 0.000 0.240 59 W C 1.526 177.934 176.519 -0.185 0.000 1.305 59 W CA 0.884 57.771 57.345 -0.764 0.000 1.465 59 W CB -1.395 27.275 29.460 -1.318 0.000 1.135 59 W HN 0.212 nan 8.180 nan 0.000 0.688 60 E N 1.718 121.845 120.200 -0.121 0.000 2.338 60 E HA -0.134 4.216 4.350 0.000 0.000 0.197 60 E C 1.776 178.382 176.600 0.011 0.000 1.007 60 E CA 0.690 57.061 56.400 -0.047 0.000 0.849 60 E CB -0.482 29.049 29.700 -0.283 0.000 0.774 60 E HN 0.235 nan 8.360 nan 0.000 0.506 61 R N -0.350 120.172 120.500 0.037 0.000 2.323 61 R HA 0.015 4.355 4.340 0.000 0.000 0.198 61 R C 0.240 176.392 176.300 -0.248 0.000 0.988 61 R CA 0.500 56.546 56.100 -0.090 0.000 1.041 61 R CB 0.041 30.282 30.300 -0.098 0.000 0.926 61 R HN 0.328 nan 8.270 nan 0.000 0.476 62 Y N 0.060 120.450 120.300 0.150 0.000 2.681 62 Y HA 0.226 4.777 4.550 0.000 0.000 0.267 62 Y C 0.147 176.176 175.900 0.215 0.000 1.166 62 Y CA -0.159 58.065 58.100 0.207 0.000 1.209 62 Y CB 0.749 39.368 38.460 0.264 0.000 1.161 62 Y HN -0.114 nan 8.280 nan 0.000 0.534 63 Q N 1.298 121.195 119.800 0.162 0.000 2.907 63 Q HA 0.275 4.615 4.340 0.000 0.000 0.262 63 Q C -2.748 173.231 176.000 -0.036 0.000 0.997 63 Q CA -2.064 53.806 55.803 0.111 0.000 0.797 63 Q CB 1.275 30.073 28.738 0.100 0.000 1.228 63 Q HN 0.061 nan 8.270 nan 0.000 0.466 64 P HA -0.067 nan 4.420 nan 0.000 0.266 64 P C 0.221 177.370 177.300 -0.251 0.000 1.195 64 P CA 0.185 63.166 63.100 -0.198 0.000 0.768 64 P CB 1.151 32.711 31.700 -0.234 0.000 0.838 65 V N 0.817 120.557 119.914 -0.291 0.000 3.484 65 V HA 0.111 4.231 4.120 0.000 0.000 0.252 65 V C 0.850 176.834 176.094 -0.183 0.000 1.282 65 V CA 1.411 63.556 62.300 -0.258 0.000 1.104 65 V CB 0.436 31.982 31.823 -0.463 0.000 0.868 65 V HN 0.813 nan 8.190 nan 0.000 0.457 66 S N -2.210 113.286 115.700 -0.340 0.000 2.703 66 S HA 0.449 4.919 4.470 0.000 0.000 0.273 66 S C -0.905 173.324 174.600 -0.619 0.000 1.178 66 S CA -0.389 57.539 58.200 -0.453 0.000 0.838 66 S CB 0.878 63.958 63.200 -0.201 0.000 1.178 66 S HN -0.046 nan 8.310 nan 0.000 0.494 67 Y N 0.935 121.075 120.300 -0.265 0.000 2.607 67 Y HA 0.459 5.009 4.550 0.000 0.000 0.266 67 Y C 0.573 176.368 175.900 -0.175 0.000 1.178 67 Y CA -0.785 57.064 58.100 -0.419 0.000 1.226 67 Y CB -0.119 38.040 38.460 -0.502 0.000 1.144 67 Y HN 0.394 nan 8.280 nan 0.000 0.528 68 K N 1.000 121.391 120.400 -0.015 0.000 2.379 68 K HA 0.143 4.463 4.320 0.000 0.000 0.284 68 K C -0.473 176.164 176.600 0.061 0.000 1.044 68 K CA -0.470 55.841 56.287 0.040 0.000 0.974 68 K CB 0.723 33.233 32.500 0.017 0.000 0.962 68 K HN -0.044 nan 8.250 nan 0.000 0.474 69 L N 4.040 125.325 121.223 0.102 0.000 2.388 69 L HA 0.031 4.371 4.340 0.000 0.000 0.252 69 L C -0.179 176.761 176.870 0.116 0.000 1.357 69 L CA 0.273 55.150 54.840 0.063 0.000 1.214 69 L CB -0.764 41.293 42.059 -0.003 0.000 1.392 69 L HN 0.600 nan 8.230 nan 0.000 0.432 70 c N 1.853 120.511 118.600 0.096 0.000 2.781 70 c HA 0.736 5.306 4.570 0.000 0.000 0.348 70 c C 0.364 174.480 174.090 0.043 0.000 1.051 70 c CA 0.090 56.473 56.329 0.090 0.000 1.347 70 c CB 0.131 42.679 42.510 0.065 0.000 1.846 70 c HN 0.873 nan 8.230 nan 0.000 0.473 71 T N 1.954 116.528 114.554 0.034 0.000 2.654 71 T HA 0.497 4.847 4.350 0.000 0.000 0.289 71 T C 0.920 175.548 174.700 -0.119 0.000 1.062 71 T CA -0.652 61.419 62.100 -0.049 0.000 1.041 71 T CB 1.000 69.836 68.868 -0.052 0.000 1.417 71 T HN 0.520 nan 8.240 nan 0.000 0.510 72 R N 0.102 120.504 120.500 -0.164 0.000 2.285 72 R HA 0.065 4.405 4.340 0.000 0.000 0.213 72 R C 1.941 178.070 176.300 -0.285 0.000 1.068 72 R CA 0.788 56.778 56.100 -0.184 0.000 1.004 72 R CB -0.368 29.827 30.300 -0.176 0.000 0.873 72 R HN 0.525 nan 8.270 nan 0.000 0.467 73 S N -0.542 114.870 115.700 -0.480 0.000 2.470 73 S HA 0.150 4.620 4.470 0.000 0.000 0.225 73 S C 0.684 174.738 174.600 -0.911 0.000 1.006 73 S CA 0.660 58.319 58.200 -0.902 0.000 0.934 73 S CB 0.747 62.870 63.200 -1.795 0.000 0.778 73 S HN 0.638 nan 8.310 nan 0.000 0.517 74 G N 1.412 109.927 108.800 -0.475 0.000 2.359 74 G HA2 0.122 4.082 3.960 0.000 0.000 0.314 74 G HA3 0.122 4.082 3.960 0.000 0.000 0.314 74 G C -1.218 173.805 174.900 0.204 0.000 1.364 74 G CA -0.689 44.365 45.100 -0.077 0.000 0.978 74 G HN 0.344 nan 8.290 nan 0.000 0.615 75 N N -0.657 118.196 118.700 0.255 0.000 2.476 75 N HA 0.410 5.150 4.740 0.000 0.000 0.287 75 N C 1.133 176.841 175.510 0.329 0.000 1.262 75 N CA 0.157 53.353 53.050 0.243 0.000 0.980 75 N CB 0.811 39.394 38.487 0.160 0.000 1.163 75 N HN 0.787 nan 8.380 nan 0.000 0.592 76 E N -0.995 119.350 120.200 0.241 0.000 2.153 76 E HA -0.229 4.121 4.350 0.000 0.000 0.194 76 E C 0.384 177.132 176.600 0.246 0.000 0.988 76 E CA 1.237 57.785 56.400 0.247 0.000 0.811 76 E CB -0.102 29.723 29.700 0.207 0.000 0.746 76 E HN 0.527 nan 8.360 nan 0.000 0.466 77 D N 0.643 121.162 120.400 0.198 0.000 2.097 77 D HA -0.161 4.479 4.640 0.000 0.000 0.197 77 D C 1.744 178.141 176.300 0.162 0.000 0.984 77 D CA 1.226 55.320 54.000 0.156 0.000 0.826 77 D CB -0.130 40.745 40.800 0.124 0.000 0.973 77 D HN 0.399 nan 8.370 nan 0.000 0.460 78 E N 0.048 120.382 120.200 0.224 0.000 2.150 78 E HA -0.142 4.208 4.350 0.000 0.000 0.193 78 E C 1.924 178.662 176.600 0.231 0.000 0.985 78 E CA 0.358 56.906 56.400 0.248 0.000 0.814 78 E CB -0.195 29.701 29.700 0.327 0.000 0.752 78 E HN 0.220 nan 8.360 nan 0.000 0.466 79 F N 2.084 122.075 119.950 0.069 0.000 2.084 79 F HA -0.134 4.393 4.527 0.000 0.000 0.296 79 F C 2.467 178.109 175.800 -0.263 0.000 1.111 79 F CA 1.568 59.338 58.000 -0.382 0.000 1.224 79 F CB -0.019 38.709 39.000 -0.453 0.000 0.991 79 F HN -0.238 nan 8.300 nan 0.000 0.471 80 R N 0.586 121.049 120.500 -0.061 0.000 2.096 80 R HA -0.225 4.115 4.340 0.000 0.000 0.235 80 R C 2.327 178.534 176.300 -0.155 0.000 1.127 80 R CA 1.695 57.719 56.100 -0.126 0.000 0.968 80 R CB -0.824 29.501 30.300 0.042 0.000 0.861 80 R HN 0.446 nan 8.270 nan 0.000 0.440 81 N N 0.552 119.207 118.700 -0.074 0.000 2.166 81 N HA -0.219 4.522 4.740 0.000 0.000 0.186 81 N C 1.897 177.338 175.510 -0.116 0.000 1.019 81 N CA 1.497 54.519 53.050 -0.047 0.000 0.856 81 N CB -0.071 38.426 38.487 0.017 0.000 0.993 81 N HN 0.360 nan 8.380 nan 0.000 0.426 82 M N 0.716 120.197 119.600 -0.198 0.000 2.132 82 M HA -0.113 4.367 4.480 0.000 0.000 0.263 82 M C 1.797 177.880 176.300 -0.362 0.000 1.065 82 M CA 1.258 56.413 55.300 -0.240 0.000 1.122 82 M CB -0.043 32.397 32.600 -0.266 0.000 1.365 82 M HN -0.061 nan 8.290 nan 0.000 0.411 83 V N 0.681 120.270 119.914 -0.541 0.000 2.343 83 V HA -0.247 3.873 4.120 0.000 0.000 0.247 83 V C 2.354 178.143 176.094 -0.508 0.000 1.051 83 V CA 2.344 64.299 62.300 -0.575 0.000 1.036 83 V CB -1.391 30.041 31.823 -0.651 0.000 0.654 83 V HN 0.574 nan 8.190 nan 0.000 0.451 84 T N -0.149 114.213 114.554 -0.319 0.000 2.674 84 T HA -0.214 4.136 4.350 0.000 0.000 0.265 84 T C 2.099 176.717 174.700 -0.137 0.000 1.039 84 T CA 1.810 63.826 62.100 -0.140 0.000 1.150 84 T CB -0.249 68.675 68.868 0.094 0.000 0.864 84 T HN 0.422 nan 8.240 nan 0.000 0.427 85 R N 0.021 120.450 120.500 -0.117 0.000 2.081 85 R HA -0.017 4.323 4.340 0.000 0.000 0.235 85 R C 2.813 179.031 176.300 -0.137 0.000 1.131 85 R CA 1.312 57.362 56.100 -0.082 0.000 0.960 85 R CB -0.750 29.518 30.300 -0.054 0.000 0.856 85 R HN 0.372 nan 8.270 nan 0.000 0.436 86 c N 0.669 119.142 118.600 -0.211 0.000 2.446 86 c HA -0.021 4.549 4.570 0.000 0.000 0.277 86 c C 2.319 176.233 174.090 -0.294 0.000 1.275 86 c CA 0.481 56.677 56.329 -0.222 0.000 1.727 86 c CB -0.957 41.403 42.510 -0.250 0.000 2.010 86 c HN 0.503 nan 8.230 nan 0.000 0.486 87 N N 1.491 119.897 118.700 -0.490 0.000 2.188 87 N HA -0.080 4.660 4.740 0.000 0.000 0.184 87 N C 1.299 176.557 175.510 -0.420 0.000 1.018 87 N CA 1.045 53.669 53.050 -0.711 0.000 0.858 87 N CB -0.621 36.891 38.487 -1.626 0.000 0.989 87 N HN 0.485 nan 8.380 nan 0.000 0.426 88 N N 0.112 118.697 118.700 -0.191 0.000 2.519 88 N HA -0.077 4.663 4.740 0.000 0.000 0.186 88 N C 1.083 176.583 175.510 -0.018 0.000 1.062 88 N CA 0.253 53.324 53.050 0.035 0.000 0.910 88 N CB 0.149 38.692 38.487 0.092 0.000 0.958 88 N HN 0.049 nan 8.380 nan 0.000 0.445 89 V N -1.007 118.863 119.914 -0.074 0.000 3.276 89 V HA 0.327 4.447 4.120 0.000 0.000 0.319 89 V C 0.971 177.028 176.094 -0.062 0.000 1.427 89 V CA 0.619 62.889 62.300 -0.050 0.000 1.102 89 V CB -0.245 31.555 31.823 -0.037 0.000 1.020 89 V HN 0.371 nan 8.190 nan 0.000 0.456 90 G N 0.529 109.267 108.800 -0.103 0.000 2.141 90 G HA2 -0.195 3.765 3.960 0.000 0.000 0.242 90 G HA3 -0.195 3.765 3.960 0.000 0.000 0.242 90 G C 0.081 174.927 174.900 -0.089 0.000 0.982 90 G CA 0.227 45.268 45.100 -0.099 0.000 0.662 90 G HN 0.684 nan 8.290 nan 0.000 0.527 91 V N 2.546 122.393 119.914 -0.112 0.000 2.347 91 V HA 0.587 4.707 4.120 0.000 0.000 0.280 91 V C 0.619 176.618 176.094 -0.158 0.000 1.021 91 V CA -1.286 60.967 62.300 -0.078 0.000 0.847 91 V CB 1.389 33.183 31.823 -0.049 0.000 0.990 91 V HN 0.324 nan 8.190 nan 0.000 0.444 92 R N 4.149 124.574 120.500 -0.125 0.000 2.577 92 R HA 0.550 4.890 4.340 0.000 0.000 0.269 92 R C -0.615 175.453 176.300 -0.387 0.000 1.084 92 R CA -0.638 55.295 56.100 -0.278 0.000 1.163 92 R CB 1.002 31.128 30.300 -0.289 0.000 1.100 92 R HN 0.430 nan 8.270 nan 0.000 0.547 93 I N 2.326 122.545 120.570 -0.584 0.000 2.436 93 I HA 0.285 4.455 4.170 0.000 0.000 0.289 93 I C -0.755 174.943 176.117 -0.698 0.000 1.010 93 I CA -0.903 60.099 61.300 -0.497 0.000 1.098 93 I CB 1.229 38.967 38.000 -0.437 0.000 1.266 93 I HN 0.421 nan 8.210 nan 0.000 0.434 94 Y N 4.754 125.022 120.300 -0.053 0.000 2.328 94 Y HA 0.457 5.007 4.550 0.000 0.000 0.336 94 Y C 0.242 176.109 175.900 -0.055 0.000 0.960 94 Y CA -0.915 57.153 58.100 -0.054 0.000 1.134 94 Y CB 1.853 40.414 38.460 0.168 0.000 1.166 94 Y HN 0.182 nan 8.280 nan 0.000 0.464 95 V N 3.168 123.041 119.914 -0.068 0.000 2.465 95 V HA 0.082 4.203 4.120 0.000 0.000 0.279 95 V C -0.044 176.139 176.094 0.148 0.000 1.045 95 V CA -0.726 61.606 62.300 0.053 0.000 0.938 95 V CB 1.330 33.174 31.823 0.035 0.000 0.986 95 V HN 0.660 nan 8.190 nan 0.000 0.467 96 D N 4.299 124.798 120.400 0.165 0.000 2.359 96 D HA 0.300 4.941 4.640 0.000 0.000 0.250 96 D C 0.117 176.521 176.300 0.173 0.000 1.264 96 D CA -0.017 54.072 54.000 0.148 0.000 0.911 96 D CB 1.112 42.019 40.800 0.177 0.000 1.056 96 D HN 0.688 nan 8.370 nan 0.000 0.499 97 A N 4.211 127.128 122.820 0.162 0.000 2.316 97 A HA 0.372 4.692 4.320 0.000 0.000 0.311 97 A C -0.039 177.609 177.584 0.107 0.000 1.339 97 A CA -0.678 51.452 52.037 0.155 0.000 0.960 97 A CB 0.599 19.623 19.000 0.040 0.000 1.152 97 A HN 0.374 nan 8.150 nan 0.000 0.547 98 V N 5.588 125.564 119.914 0.104 0.000 2.267 98 V HA 0.117 4.237 4.120 0.000 0.000 0.254 98 V C 0.917 176.974 176.094 -0.061 0.000 1.144 98 V CA 0.327 62.633 62.300 0.011 0.000 0.992 98 V CB -0.648 31.155 31.823 -0.033 0.000 1.199 98 V HN 0.874 nan 8.190 nan 0.000 0.493 99 I N 0.204 120.742 120.570 -0.054 0.000 4.082 99 I HA 0.316 4.486 4.170 0.000 0.000 0.337 99 I C 1.575 177.648 176.117 -0.073 0.000 1.352 99 I CA 0.274 61.549 61.300 -0.042 0.000 1.097 99 I CB 0.066 38.044 38.000 -0.036 0.000 1.048 99 I HN 0.461 nan 8.210 nan 0.000 0.393 100 N N 1.504 120.141 118.700 -0.105 0.000 2.354 100 N HA -0.078 4.663 4.740 0.000 0.000 0.179 100 N C 0.613 176.145 175.510 0.037 0.000 1.021 100 N CA 1.034 54.098 53.050 0.023 0.000 0.887 100 N CB 0.182 38.793 38.487 0.206 0.000 0.974 100 N HN 0.683 nan 8.380 nan 0.000 0.437 101 H N -3.709 115.375 119.070 0.023 0.000 2.928 101 H HA 0.314 4.870 4.556 0.000 0.000 0.285 101 H C -0.463 174.851 175.328 -0.024 0.000 1.438 101 H CA -0.869 55.183 56.048 0.008 0.000 1.176 101 H CB 0.478 30.249 29.762 0.014 0.000 1.864 101 H HN -0.178 nan 8.280 nan 0.000 0.567 102 M N 0.684 120.350 119.600 0.110 0.000 2.325 102 M HA 0.322 4.802 4.480 0.000 0.000 0.220 102 M C 0.921 177.286 176.300 0.108 0.000 0.728 102 M CA -0.340 54.921 55.300 -0.064 0.000 1.790 102 M CB 0.152 32.496 32.600 -0.426 0.000 1.150 102 M HN 0.865 nan 8.290 nan 0.000 0.887 103 C N 0.014 119.359 119.300 0.076 0.000 2.411 103 C HA 0.818 5.278 4.460 0.000 0.000 0.358 103 C C 0.979 176.030 174.990 0.103 0.000 1.349 103 C CA -0.933 58.154 59.018 0.114 0.000 2.326 103 C CB -0.368 27.430 27.740 0.096 0.000 2.166 103 C HN 0.833 nan 8.230 nan 0.000 0.609 104 G N 1.532 110.375 108.800 0.071 0.000 2.491 104 G HA2 0.173 4.133 3.960 0.000 0.000 0.238 104 G HA3 0.173 4.133 3.960 0.000 0.000 0.238 104 G C 0.907 175.829 174.900 0.036 0.000 1.277 104 G CA 0.240 45.354 45.100 0.023 0.000 0.851 104 G HN 1.044 nan 8.290 nan 0.000 0.573 105 N N 1.282 119.977 118.700 -0.008 0.000 2.381 105 N HA -0.091 4.649 4.740 0.000 0.000 0.182 105 N C 1.792 177.291 175.510 -0.020 0.000 1.025 105 N CA 1.058 54.093 53.050 -0.026 0.000 0.888 105 N CB -0.042 38.411 38.487 -0.056 0.000 0.965 105 N HN 0.434 nan 8.380 nan 0.000 0.438 106 A N 0.919 123.733 122.820 -0.010 0.000 2.178 106 A HA 0.233 4.553 4.320 0.000 0.000 0.211 106 A C 0.919 178.509 177.584 0.009 0.000 1.157 106 A CA -0.230 51.801 52.037 -0.009 0.000 0.780 106 A CB -0.124 18.869 19.000 -0.012 0.000 0.828 106 A HN 0.106 nan 8.150 nan 0.000 0.476 107 V N 1.657 121.597 119.914 0.044 0.000 2.694 107 V HA 0.031 4.151 4.120 0.000 0.000 0.306 107 V C 0.770 176.876 176.094 0.020 0.000 1.054 107 V CA 0.045 62.394 62.300 0.081 0.000 1.161 107 V CB 0.868 32.807 31.823 0.193 0.000 0.916 107 V HN 0.395 nan 8.190 nan 0.000 0.490 108 S N 3.593 119.288 115.700 -0.009 0.000 2.549 108 S HA 0.462 4.932 4.470 0.000 0.000 0.279 108 S C 0.554 174.996 174.600 -0.263 0.000 1.321 108 S CA -0.165 57.979 58.200 -0.095 0.000 1.054 108 S CB 0.972 64.135 63.200 -0.060 0.000 0.899 108 S HN 1.079 nan 8.310 nan 0.000 0.497 109 A N 2.731 125.354 122.820 -0.328 0.000 2.429 109 A HA 0.696 5.016 4.320 0.000 0.000 0.242 109 A C 1.043 178.319 177.584 -0.513 0.000 1.088 109 A CA 0.469 52.160 52.037 -0.577 0.000 0.784 109 A CB -0.429 18.351 19.000 -0.367 0.000 1.038 109 A HN 1.394 nan 8.150 nan 0.000 0.501 110 G N -1.182 107.215 108.800 -0.671 0.000 2.291 110 G HA2 0.383 4.343 3.960 0.000 0.000 0.249 110 G HA3 0.383 4.343 3.960 0.000 0.000 0.249 110 G C 0.049 174.803 174.900 -0.243 0.000 1.340 110 G CA 0.641 45.596 45.100 -0.242 0.000 1.017 110 G HN 1.855 nan 8.290 nan 0.000 0.470 111 T N -2.423 112.132 114.554 0.000 0.000 3.331 111 T HA 0.540 4.890 4.350 0.000 0.000 0.282 111 T C 0.686 175.516 174.700 0.217 0.000 1.010 111 T CA 0.960 63.151 62.100 0.153 0.000 0.928 111 T CB 0.723 69.688 68.868 0.161 0.000 1.154 111 T HN 1.095 nan 8.240 nan 0.000 0.516 112 S N 2.862 118.716 115.700 0.258 0.000 4.183 112 S HA 0.443 4.913 4.470 0.000 0.000 0.195 112 S C 0.367 175.164 174.600 0.329 0.000 1.421 112 S CA -0.536 57.841 58.200 0.295 0.000 0.920 112 S CB -0.938 62.426 63.200 0.273 0.000 1.525 112 S HN 0.781 nan 8.310 nan 0.000 0.447 113 S N 0.830 116.666 115.700 0.228 0.000 2.671 113 S HA 0.427 4.897 4.470 0.000 0.000 0.299 113 S C 1.083 175.697 174.600 0.023 0.000 1.116 113 S CA -0.435 57.803 58.200 0.063 0.000 0.912 113 S CB 1.041 64.267 63.200 0.042 0.000 1.130 113 S HN 0.438 nan 8.310 nan 0.000 0.501 114 T N -3.378 111.154 114.554 -0.037 0.000 3.118 114 T HA 0.017 4.367 4.350 0.000 0.000 0.260 114 T C 0.924 175.624 174.700 0.001 0.000 1.139 114 T CA 0.540 62.621 62.100 -0.033 0.000 1.085 114 T CB -0.607 68.222 68.868 -0.066 0.000 0.934 114 T HN 0.612 nan 8.240 nan 0.000 0.518 115 c N 0.737 119.347 118.600 0.017 0.000 3.512 115 c HA 0.668 5.238 4.570 0.000 0.000 0.276 115 c C 1.995 176.120 174.090 0.058 0.000 1.592 115 c CA -0.140 56.209 56.329 0.035 0.000 1.803 115 c CB -0.871 41.655 42.510 0.027 0.000 2.996 115 c HN 0.851 nan 8.230 nan 0.000 0.590 116 G N 1.596 110.443 108.800 0.079 0.000 2.184 116 G HA2 -0.238 3.722 3.960 0.000 0.000 0.264 116 G HA3 -0.238 3.722 3.960 0.000 0.000 0.264 116 G C 0.278 175.260 174.900 0.137 0.000 0.975 116 G CA 0.658 45.821 45.100 0.104 0.000 0.642 116 G HN 0.601 nan 8.290 nan 0.000 0.536 117 S N -0.232 115.547 115.700 0.132 0.000 2.560 117 S HA 0.390 4.860 4.470 0.000 0.000 0.284 117 S C 0.020 174.789 174.600 0.281 0.000 1.327 117 S CA -0.193 58.106 58.200 0.165 0.000 1.055 117 S CB 0.696 63.958 63.200 0.103 0.000 0.868 117 S HN 0.596 nan 8.310 nan 0.000 0.506 118 Y N 4.172 124.557 120.300 0.143 0.000 2.299 118 Y HA 0.562 5.112 4.550 0.000 0.000 0.326 118 Y C -0.544 175.469 175.900 0.189 0.000 1.164 118 Y CA -1.086 57.082 58.100 0.112 0.000 1.234 118 Y CB 0.407 38.869 38.460 0.003 0.000 1.219 118 Y HN 0.564 nan 8.280 nan 0.000 0.497 119 F N 3.509 122.794 119.950 -1.109 0.000 2.641 119 F HA 0.433 4.960 4.527 -0.000 0.000 0.308 119 F C -1.883 173.236 175.800 -1.135 0.000 1.105 119 F CA -1.398 56.002 58.000 -0.999 0.000 0.964 119 F CB 1.291 39.962 39.000 -0.549 0.000 1.294 119 F HN 0.433 nan 8.300 nan 0.000 0.442 120 N N 3.587 121.716 118.700 -0.952 0.000 2.716 120 N HA 0.392 5.132 4.740 0.000 0.000 0.253 120 N C -2.467 172.733 175.510 -0.517 0.000 1.170 120 N CA -2.169 50.479 53.050 -0.670 0.000 0.807 120 N CB 1.868 40.112 38.487 -0.405 0.000 1.183 120 N HN 0.299 nan 8.380 nan 0.000 0.524 121 P HA -0.054 nan 4.420 nan 0.000 0.216 121 P C 1.348 178.545 177.300 -0.171 0.000 1.153 121 P CA 1.167 64.161 63.100 -0.176 0.000 0.858 121 P CB 0.203 31.909 31.700 0.011 0.000 0.789 122 G N -0.021 108.682 108.800 -0.161 0.000 2.469 122 G HA2 -0.262 3.698 3.960 0.000 0.000 0.219 122 G HA3 -0.262 3.698 3.960 0.000 0.000 0.219 122 G C 1.442 176.263 174.900 -0.132 0.000 1.150 122 G CA 1.436 46.459 45.100 -0.128 0.000 0.763 122 G HN 0.451 nan 8.290 nan 0.000 0.561 123 S N -1.214 114.397 115.700 -0.149 0.000 2.577 123 S HA 0.345 4.815 4.470 0.000 0.000 0.219 123 S C 0.986 175.508 174.600 -0.129 0.000 0.962 123 S CA 0.078 58.202 58.200 -0.127 0.000 0.921 123 S CB 0.414 63.553 63.200 -0.102 0.000 0.789 123 S HN 0.204 nan 8.310 nan 0.000 0.497 124 R N 0.583 120.984 120.500 -0.165 0.000 3.423 124 R HA -0.127 4.213 4.340 0.000 0.000 0.271 124 R C -1.597 174.760 176.300 0.094 0.000 1.093 124 R CA 0.651 56.691 56.100 -0.099 0.000 0.730 124 R CB -2.772 27.469 30.300 -0.098 0.000 1.190 124 R HN 0.584 nan 8.270 nan 0.000 0.437 125 D N -0.464 119.829 120.400 -0.179 0.000 2.381 125 D HA 0.425 5.065 4.640 0.000 0.000 0.235 125 D C -0.642 175.427 176.300 -0.384 0.000 1.068 125 D CA -0.153 53.791 54.000 -0.093 0.000 0.832 125 D CB 0.437 41.197 40.800 -0.067 0.000 1.101 125 D HN 0.055 nan 8.370 nan 0.000 0.515 126 F N 4.231 124.297 119.950 0.194 0.000 2.622 126 F HA 0.274 4.800 4.527 -0.000 0.000 0.338 126 F C -1.494 174.377 175.800 0.118 0.000 1.334 126 F CA -1.615 56.482 58.000 0.163 0.000 1.179 126 F CB 1.522 40.659 39.000 0.228 0.000 1.471 126 F HN 0.265 nan 8.300 nan 0.000 0.576 127 P HA -0.243 nan 4.420 nan 0.000 0.220 127 P C 1.380 178.751 177.300 0.117 0.000 1.144 127 P CA 1.458 64.659 63.100 0.168 0.000 0.800 127 P CB 0.310 32.122 31.700 0.186 0.000 0.772 128 A N -0.758 122.126 122.820 0.106 0.000 2.168 128 A HA 0.033 4.353 4.320 0.000 0.000 0.215 128 A C 2.248 179.812 177.584 -0.033 0.000 1.152 128 A CA 0.860 52.922 52.037 0.042 0.000 0.716 128 A CB -1.031 17.990 19.000 0.035 0.000 0.794 128 A HN 0.094 nan 8.150 nan 0.000 0.465 129 V N 0.391 120.254 119.914 -0.085 0.000 2.341 129 V HA 0.049 4.169 4.120 0.000 0.000 0.240 129 V C -1.557 174.462 176.094 -0.124 0.000 1.035 129 V CA 1.175 63.333 62.300 -0.237 0.000 1.033 129 V CB -0.824 30.592 31.823 -0.677 0.000 0.678 129 V HN 0.465 nan 8.190 nan 0.000 0.464 130 P HA 0.442 nan 4.420 nan 0.000 0.292 130 P C -1.929 175.433 177.300 0.104 0.000 1.300 130 P CA -0.356 62.765 63.100 0.035 0.000 0.900 130 P CB 1.595 33.370 31.700 0.126 0.000 1.139 131 Y N -0.492 119.987 120.300 0.299 0.000 2.499 131 Y HA 0.553 5.103 4.550 0.000 0.000 0.347 131 Y C 0.905 177.025 175.900 0.366 0.000 0.987 131 Y CA -0.449 57.842 58.100 0.318 0.000 1.044 131 Y CB 2.289 40.886 38.460 0.228 0.000 1.245 131 Y HN 0.508 nan 8.280 nan 0.000 0.461 132 S N -0.923 115.072 115.700 0.492 0.000 2.851 132 S HA 0.591 5.061 4.470 0.000 0.000 0.317 132 S C 1.051 175.852 174.600 0.335 0.000 1.144 132 S CA -0.301 58.093 58.200 0.322 0.000 0.862 132 S CB 1.164 64.435 63.200 0.119 0.000 1.259 132 S HN 0.833 nan 8.310 nan 0.000 0.564 133 G N -0.260 108.564 108.800 0.039 0.000 2.462 133 G HA2 -0.150 3.810 3.960 0.000 0.000 0.220 133 G HA3 -0.150 3.810 3.960 0.000 0.000 0.220 133 G C 0.812 175.790 174.900 0.130 0.000 1.121 133 G CA 0.424 45.530 45.100 0.011 0.000 0.758 133 G HN 0.782 nan 8.290 nan 0.000 0.559 134 W N 0.666 122.076 121.300 0.184 0.000 2.611 134 W HA 0.106 4.766 4.660 0.000 0.000 0.251 134 W C 1.049 177.610 176.519 0.070 0.000 1.265 134 W CA -0.109 57.300 57.345 0.107 0.000 1.295 134 W CB 0.422 29.916 29.460 0.058 0.000 1.129 134 W HN 0.120 nan 8.180 nan 0.000 0.630 135 D N -0.924 119.612 120.400 0.227 0.000 2.368 135 D HA 0.116 4.756 4.640 0.000 0.000 0.218 135 D C -0.379 175.599 176.300 -0.537 0.000 1.112 135 D CA 0.390 54.312 54.000 -0.131 0.000 0.834 135 D CB -0.155 40.510 40.800 -0.225 0.000 0.953 135 D HN 0.023 nan 8.370 nan 0.000 0.505 136 F N 0.204 120.189 119.950 0.059 0.000 2.598 136 F HA 0.321 4.848 4.527 0.000 0.000 0.327 136 F C 1.322 177.158 175.800 0.060 0.000 1.057 136 F CA -1.073 56.938 58.000 0.019 0.000 0.957 136 F CB 0.954 39.962 39.000 0.013 0.000 1.278 136 F HN -0.363 nan 8.300 nan 0.000 0.484 137 N N 0.929 119.775 118.700 0.243 0.000 2.322 137 N HA -0.019 4.721 4.740 0.000 0.000 0.216 137 N C 0.623 176.222 175.510 0.149 0.000 1.144 137 N CA 0.302 53.453 53.050 0.167 0.000 0.830 137 N CB -0.195 38.376 38.487 0.141 0.000 1.034 137 N HN 0.566 nan 8.380 nan 0.000 0.484 138 D N 0.334 120.832 120.400 0.164 0.000 2.123 138 D HA -0.127 4.513 4.640 0.000 0.000 0.196 138 D C 1.770 178.127 176.300 0.096 0.000 0.992 138 D CA 1.116 55.179 54.000 0.106 0.000 0.833 138 D CB -0.047 40.804 40.800 0.084 0.000 0.954 138 D HN 0.346 nan 8.370 nan 0.000 0.455 139 G N 0.361 109.233 108.800 0.120 0.000 2.572 139 G HA2 -0.179 3.781 3.960 0.000 0.000 0.216 139 G HA3 -0.179 3.781 3.960 0.000 0.000 0.216 139 G C 1.566 176.519 174.900 0.088 0.000 1.133 139 G CA 0.218 45.380 45.100 0.105 0.000 0.791 139 G HN 0.223 nan 8.290 nan 0.000 0.538 140 K N -0.504 119.954 120.400 0.096 0.000 2.211 140 K HA 0.075 4.395 4.320 0.000 0.000 0.201 140 K C 0.893 177.543 176.600 0.084 0.000 1.052 140 K CA -0.126 56.214 56.287 0.089 0.000 0.973 140 K CB -0.088 32.475 32.500 0.105 0.000 0.766 140 K HN 0.216 nan 8.250 nan 0.000 0.466 141 c N 2.669 121.316 118.600 0.078 0.000 2.637 141 c HA 0.179 4.749 4.570 0.000 0.000 0.418 141 c C 0.759 174.876 174.090 0.046 0.000 1.319 141 c CA -0.448 55.917 56.329 0.060 0.000 1.949 141 c CB 0.197 42.735 42.510 0.047 0.000 2.639 141 c HN 0.457 nan 8.230 nan 0.000 0.594 142 K N 2.822 123.245 120.400 0.039 0.000 2.355 142 K HA 0.163 4.483 4.320 0.000 0.000 0.198 142 K C 0.901 177.514 176.600 0.020 0.000 1.039 142 K CA 0.281 56.587 56.287 0.031 0.000 1.075 142 K CB -0.791 31.730 32.500 0.034 0.000 0.870 142 K HN 0.809 nan 8.250 nan 0.000 0.540 143 T N -2.005 112.558 114.554 0.014 0.000 2.856 143 T HA 0.251 4.601 4.350 0.000 0.000 0.306 143 T C 1.484 176.188 174.700 0.006 0.000 1.062 143 T CA -0.094 62.010 62.100 0.006 0.000 1.083 143 T CB 1.456 70.322 68.868 -0.005 0.000 0.984 143 T HN 0.194 nan 8.240 nan 0.000 0.542 144 G N 0.263 109.065 108.800 0.004 0.000 2.484 144 G HA2 -0.091 3.869 3.960 0.000 0.000 0.218 144 G HA3 -0.091 3.869 3.960 0.000 0.000 0.218 144 G C 1.633 176.533 174.900 -0.001 0.000 1.130 144 G CA 0.599 45.701 45.100 0.003 0.000 0.784 144 G HN 0.929 nan 8.290 nan 0.000 0.543 145 S N -1.351 114.347 115.700 -0.005 0.000 2.492 145 S HA 0.381 4.851 4.470 0.000 0.000 0.218 145 S C 1.926 176.519 174.600 -0.013 0.000 1.016 145 S CA 1.037 59.231 58.200 -0.010 0.000 0.916 145 S CB 0.227 63.419 63.200 -0.013 0.000 0.791 145 S HN 1.412 nan 8.310 nan 0.000 0.513 146 G N 0.857 109.651 108.800 -0.009 0.000 2.217 146 G HA2 -0.180 3.780 3.960 0.000 0.000 0.246 146 G HA3 -0.180 3.780 3.960 0.000 0.000 0.246 146 G C -0.325 174.563 174.900 -0.020 0.000 0.990 146 G CA 0.233 45.328 45.100 -0.009 0.000 0.627 146 G HN 0.553 nan 8.290 nan 0.000 0.522 147 D N -0.152 120.230 120.400 -0.029 0.000 2.487 147 D HA 0.600 5.240 4.640 0.000 0.000 0.262 147 D C 0.965 177.234 176.300 -0.053 0.000 1.130 147 D CA -0.614 53.358 54.000 -0.047 0.000 1.038 147 D CB 0.709 41.480 40.800 -0.048 0.000 1.142 147 D HN 0.232 nan 8.370 nan 0.000 0.575 148 I N 1.187 121.709 120.570 -0.079 0.000 2.452 148 I HA 0.037 4.208 4.170 0.000 0.000 0.287 148 I C 1.177 177.265 176.117 -0.049 0.000 1.079 148 I CA 0.405 61.638 61.300 -0.112 0.000 1.387 148 I CB 0.482 38.354 38.000 -0.213 0.000 1.404 148 I HN 0.292 nan 8.210 nan 0.000 0.522 149 E N 4.262 124.440 120.200 -0.036 0.000 2.399 149 E HA 0.113 4.464 4.350 0.000 0.000 0.205 149 E C 0.298 176.931 176.600 0.054 0.000 0.906 149 E CA 0.035 56.444 56.400 0.016 0.000 0.998 149 E CB 0.639 30.343 29.700 0.006 0.000 1.002 149 E HN 0.624 nan 8.360 nan 0.000 0.501 150 N N -0.245 118.468 118.700 0.022 0.000 2.500 150 N HA 0.080 4.821 4.740 0.000 0.000 0.291 150 N C -0.771 174.762 175.510 0.038 0.000 1.092 150 N CA -0.211 52.883 53.050 0.074 0.000 0.890 150 N CB 0.837 39.349 38.487 0.042 0.000 1.466 150 N HN -0.110 nan 8.380 nan 0.000 0.507 151 Y N 2.323 122.620 120.300 -0.004 0.000 2.632 151 Y HA 0.091 4.641 4.550 -0.000 0.000 0.301 151 Y C 1.453 177.343 175.900 -0.016 0.000 1.172 151 Y CA 0.678 58.771 58.100 -0.012 0.000 1.328 151 Y CB -0.132 38.319 38.460 -0.015 0.000 1.016 151 Y HN 0.629 nan 8.280 nan 0.000 0.529 152 N N -0.558 118.203 118.700 0.101 0.000 2.398 152 N HA -0.073 4.667 4.740 0.000 0.000 0.188 152 N C -0.203 175.322 175.510 0.025 0.000 1.122 152 N CA 0.130 53.215 53.050 0.058 0.000 0.866 152 N CB 0.259 38.776 38.487 0.050 0.000 0.970 152 N HN 0.107 nan 8.380 nan 0.000 0.462 153 D N 0.323 120.724 120.400 0.002 0.000 2.477 153 D HA 0.281 4.921 4.640 0.000 0.000 0.239 153 D C 0.683 176.955 176.300 -0.047 0.000 1.102 153 D CA -0.598 53.397 54.000 -0.009 0.000 0.901 153 D CB 0.815 41.611 40.800 -0.006 0.000 1.026 153 D HN 0.071 nan 8.370 nan 0.000 0.515 154 A N 2.720 125.516 122.820 -0.040 0.000 2.084 154 A HA -0.173 4.147 4.320 0.000 0.000 0.221 154 A C 1.973 179.457 177.584 -0.167 0.000 1.161 154 A CA 1.765 53.735 52.037 -0.112 0.000 0.653 154 A CB -0.449 18.508 19.000 -0.072 0.000 0.802 154 A HN 0.567 nan 8.150 nan 0.000 0.457 155 T N 0.325 114.877 114.554 -0.004 0.000 2.770 155 T HA -0.156 4.194 4.350 0.000 0.000 0.263 155 T C 2.098 176.815 174.700 0.029 0.000 1.039 155 T CA 1.611 63.785 62.100 0.123 0.000 1.142 155 T CB -0.284 68.709 68.868 0.208 0.000 0.868 155 T HN 0.901 nan 8.240 nan 0.000 0.435 156 Q N 0.935 120.724 119.800 -0.018 0.000 2.297 156 Q HA 0.027 4.367 4.340 0.000 0.000 0.204 156 Q C 2.044 177.970 176.000 -0.122 0.000 0.962 156 Q CA 0.861 56.638 55.803 -0.043 0.000 0.879 156 Q CB -0.596 28.114 28.738 -0.046 0.000 0.947 156 Q HN 0.286 nan 8.270 nan 0.000 0.462 157 V N 0.839 120.631 119.914 -0.204 0.000 2.594 157 V HA -0.194 3.926 4.120 0.000 0.000 0.253 157 V C 1.961 177.962 176.094 -0.155 0.000 1.069 157 V CA 1.938 64.081 62.300 -0.261 0.000 1.082 157 V CB -0.386 31.231 31.823 -0.345 0.000 0.680 157 V HN 0.285 nan 8.190 nan 0.000 0.469 158 R N -0.560 119.778 120.500 -0.270 0.000 2.195 158 R HA 0.091 4.431 4.340 0.000 0.000 0.197 158 R C 1.578 177.840 176.300 -0.063 0.000 0.990 158 R CA 0.669 56.570 56.100 -0.332 0.000 1.048 158 R CB -0.104 29.548 30.300 -1.080 0.000 0.997 158 R HN 0.402 nan 8.270 nan 0.000 0.502 159 D N -1.139 119.283 120.400 0.036 0.000 2.367 159 D HA 0.109 4.749 4.640 0.000 0.000 0.207 159 D C 0.012 176.353 176.300 0.068 0.000 1.034 159 D CA 0.288 54.364 54.000 0.125 0.000 0.861 159 D CB 0.333 41.247 40.800 0.191 0.000 0.943 159 D HN 0.087 nan 8.370 nan 0.000 0.515 160 c N 0.620 119.228 118.600 0.013 0.000 2.423 160 c HA 0.488 5.058 4.570 0.000 0.000 0.378 160 c C 0.675 174.742 174.090 -0.038 0.000 1.244 160 c CA -0.995 55.329 56.329 -0.008 0.000 1.978 160 c CB 1.413 43.904 42.510 -0.032 0.000 2.252 160 c HN 0.064 nan 8.230 nan 0.000 0.526 161 R N 1.026 121.496 120.500 -0.049 0.000 2.347 161 R HA 0.332 4.672 4.340 0.000 0.000 0.304 161 R C -0.657 175.550 176.300 -0.155 0.000 1.072 161 R CA -0.476 55.573 56.100 -0.085 0.000 0.980 161 R CB 0.256 30.515 30.300 -0.067 0.000 0.986 161 R HN 0.469 nan 8.270 nan 0.000 0.448 162 L N 4.622 125.694 121.223 -0.251 0.000 2.407 162 L HA 0.008 4.348 4.340 0.000 0.000 0.282 162 L C 0.252 176.975 176.870 -0.245 0.000 1.110 162 L CA 0.669 55.312 54.840 -0.328 0.000 0.863 162 L CB 0.155 41.870 42.059 -0.573 0.000 1.207 162 L HN 0.930 nan 8.230 nan 0.000 0.454 163 T N 1.724 116.182 114.554 -0.160 0.000 3.639 163 T HA -0.170 4.180 4.350 0.000 0.000 0.386 163 T C 1.129 175.742 174.700 -0.145 0.000 0.764 163 T CA 1.113 63.130 62.100 -0.138 0.000 1.954 163 T CB -2.406 66.369 68.868 -0.155 0.000 1.755 163 T HN 2.304 nan 8.240 nan 0.000 0.715 164 G N -0.063 108.665 108.800 -0.120 0.000 2.234 164 G HA2 -0.286 3.674 3.960 0.000 0.000 0.260 164 G HA3 -0.286 3.674 3.960 0.000 0.000 0.260 164 G C 0.174 175.015 174.900 -0.098 0.000 0.987 164 G CA 0.097 45.139 45.100 -0.097 0.000 0.625 164 G HN 1.108 nan 8.290 nan 0.000 0.532 165 L N 1.538 122.671 121.223 -0.150 0.000 2.477 165 L HA 0.304 4.644 4.340 0.000 0.000 0.272 165 L C 1.333 178.176 176.870 -0.045 0.000 1.157 165 L CA -0.525 54.234 54.840 -0.136 0.000 0.889 165 L CB 0.570 42.396 42.059 -0.388 0.000 1.158 165 L HN 0.120 nan 8.230 nan 0.000 0.473 166 L N 3.591 124.820 121.223 0.010 0.000 2.628 166 L HA -0.071 4.269 4.340 0.000 0.000 0.274 166 L C 0.277 177.278 176.870 0.219 0.000 1.209 166 L CA 0.261 55.115 54.840 0.024 0.000 0.930 166 L CB -0.087 41.865 42.059 -0.178 0.000 1.183 166 L HN 0.568 nan 8.230 nan 0.000 0.492 167 D N 3.870 124.411 120.400 0.235 0.000 2.295 167 D HA 0.308 4.948 4.640 0.000 0.000 0.248 167 D C -0.233 176.206 176.300 0.231 0.000 1.154 167 D CA -0.246 53.884 54.000 0.216 0.000 0.857 167 D CB 0.811 41.688 40.800 0.128 0.000 1.117 167 D HN 0.256 nan 8.370 nan 0.000 0.468 168 L N 2.490 123.735 121.223 0.037 0.000 2.416 168 L HA 0.286 4.626 4.340 0.000 0.000 0.272 168 L C 0.667 177.461 176.870 -0.126 0.000 1.161 168 L CA -0.695 53.992 54.840 -0.254 0.000 0.845 168 L CB 0.944 42.809 42.059 -0.323 0.000 1.119 168 L HN 0.491 nan 8.230 nan 0.000 0.464 169 A N 5.369 128.079 122.820 -0.183 0.000 2.990 169 A HA 0.264 4.585 4.320 0.000 0.000 0.282 169 A C 1.104 178.671 177.584 -0.028 0.000 1.688 169 A CA -0.332 51.680 52.037 -0.042 0.000 1.391 169 A CB -0.553 18.438 19.000 -0.015 0.000 1.112 169 A HN 0.836 nan 8.150 nan 0.000 0.588 170 L N 0.742 121.970 121.223 0.009 0.000 2.642 170 L HA -0.113 4.227 4.340 0.000 0.000 0.236 170 L C 2.485 179.376 176.870 0.035 0.000 1.169 170 L CA 1.062 55.914 54.840 0.021 0.000 0.851 170 L CB -0.225 41.868 42.059 0.057 0.000 0.968 170 L HN 0.854 nan 8.230 nan 0.000 0.453 171 E N 1.081 121.302 120.200 0.036 0.000 2.442 171 E HA -0.058 4.292 4.350 0.000 0.000 0.195 171 E C 0.303 176.909 176.600 0.010 0.000 1.030 171 E CA 0.112 56.519 56.400 0.012 0.000 0.869 171 E CB 0.187 29.878 29.700 -0.015 0.000 0.857 171 E HN 0.365 nan 8.360 nan 0.000 0.505 172 K N 1.610 122.025 120.400 0.026 0.000 2.276 172 K HA 0.036 4.356 4.320 0.000 0.000 0.283 172 K C 0.143 176.778 176.600 0.058 0.000 1.044 172 K CA 0.088 56.405 56.287 0.050 0.000 0.944 172 K CB 1.171 33.723 32.500 0.087 0.000 1.012 172 K HN -0.084 nan 8.250 nan 0.000 0.472 173 D N 1.920 122.357 120.400 0.062 0.000 2.149 173 D HA -0.239 4.402 4.640 0.000 0.000 0.198 173 D C 1.484 177.831 176.300 0.078 0.000 0.990 173 D CA 1.382 55.414 54.000 0.053 0.000 0.839 173 D CB 0.055 40.885 40.800 0.050 0.000 0.948 173 D HN 0.620 nan 8.370 nan 0.000 0.460 174 Y N 0.344 120.662 120.300 0.031 0.000 2.128 174 Y HA -0.194 4.356 4.550 -0.000 0.000 0.284 174 Y C 2.049 178.002 175.900 0.088 0.000 1.154 174 Y CA 1.420 59.554 58.100 0.057 0.000 1.149 174 Y CB -0.520 37.986 38.460 0.076 0.000 0.976 174 Y HN -0.073 nan 8.280 nan 0.000 0.505 175 V N 0.756 120.670 119.914 -0.001 0.000 2.358 175 V HA -0.279 3.841 4.120 0.000 0.000 0.246 175 V C 2.396 178.444 176.094 -0.077 0.000 1.047 175 V CA 2.218 64.496 62.300 -0.036 0.000 1.035 175 V CB -0.607 31.204 31.823 -0.019 0.000 0.658 175 V HN 0.325 nan 8.190 nan 0.000 0.452 176 R N -0.088 120.376 120.500 -0.060 0.000 2.096 176 R HA -0.124 4.216 4.340 0.000 0.000 0.235 176 R C 2.556 178.792 176.300 -0.107 0.000 1.127 176 R CA 1.668 57.727 56.100 -0.068 0.000 0.968 176 R CB -0.397 29.880 30.300 -0.040 0.000 0.861 176 R HN 0.445 nan 8.270 nan 0.000 0.440 177 S N 0.434 116.058 115.700 -0.127 0.000 2.371 177 S HA -0.038 4.432 4.470 0.000 0.000 0.224 177 S C 1.630 176.113 174.600 -0.195 0.000 1.029 177 S CA 0.881 58.998 58.200 -0.139 0.000 0.978 177 S CB 0.071 63.206 63.200 -0.108 0.000 0.833 177 S HN 0.153 nan 8.310 nan 0.000 0.466 178 K N 1.470 121.699 120.400 -0.283 0.000 2.147 178 K HA 0.120 4.440 4.320 0.000 0.000 0.205 178 K C 1.811 178.251 176.600 -0.266 0.000 1.049 178 K CA 0.833 56.954 56.287 -0.277 0.000 0.936 178 K CB -0.556 31.733 32.500 -0.353 0.000 0.722 178 K HN 0.420 nan 8.250 nan 0.000 0.446 179 I N 0.489 120.923 120.570 -0.227 0.000 2.333 179 I HA -0.175 3.995 4.170 0.000 0.000 0.246 179 I C 2.289 178.252 176.117 -0.257 0.000 1.106 179 I CA 0.845 61.971 61.300 -0.289 0.000 1.411 179 I CB -0.317 37.580 38.000 -0.173 0.000 1.082 179 I HN -0.003 nan 8.210 nan 0.000 0.420 180 A N 0.358 123.049 122.820 -0.215 0.000 1.930 180 A HA -0.242 4.078 4.320 0.000 0.000 0.217 180 A C 2.288 179.743 177.584 -0.215 0.000 1.175 180 A CA 1.641 53.545 52.037 -0.221 0.000 0.627 180 A CB -0.584 18.314 19.000 -0.169 0.000 0.815 180 A HN 0.465 nan 8.150 nan 0.000 0.443 181 E N -1.383 118.714 120.200 -0.170 0.000 2.085 181 E HA -0.264 4.086 4.350 0.000 0.000 0.194 181 E C 1.821 178.374 176.600 -0.078 0.000 0.994 181 E CA 1.686 58.014 56.400 -0.120 0.000 0.801 181 E CB -0.323 29.316 29.700 -0.102 0.000 0.743 181 E HN 0.728 nan 8.360 nan 0.000 0.453 182 Y N 0.740 120.868 120.300 -0.288 0.000 2.163 182 Y HA -0.144 4.406 4.550 0.000 0.000 0.288 182 Y C 2.048 177.858 175.900 -0.150 0.000 1.136 182 Y CA 1.870 59.808 58.100 -0.270 0.000 1.147 182 Y CB -0.361 37.700 38.460 -0.665 0.000 0.987 182 Y HN 0.012 nan 8.280 nan 0.000 0.509 183 M N 0.068 119.374 119.600 -0.490 0.000 2.175 183 M HA -0.189 4.291 4.480 0.000 0.000 0.264 183 M C 1.709 177.873 176.300 -0.228 0.000 1.063 183 M CA 1.414 56.388 55.300 -0.543 0.000 1.119 183 M CB -0.367 31.782 32.600 -0.750 0.000 1.377 183 M HN 0.223 nan 8.290 nan 0.000 0.415 184 N N -0.294 118.257 118.700 -0.248 0.000 2.244 184 N HA -0.170 4.570 4.740 0.000 0.000 0.183 184 N C 1.590 177.055 175.510 -0.074 0.000 1.016 184 N CA 1.225 54.101 53.050 -0.291 0.000 0.866 184 N CB -0.546 37.578 38.487 -0.607 0.000 0.980 184 N HN 0.414 nan 8.380 nan 0.000 0.430 185 H N 1.035 120.034 119.070 -0.117 0.000 2.352 185 H HA 0.047 4.603 4.556 0.000 0.000 0.299 185 H C 1.992 177.323 175.328 0.005 0.000 1.097 185 H CA 1.420 57.454 56.048 -0.024 0.000 1.311 185 H CB -0.344 29.419 29.762 0.001 0.000 1.377 185 H HN 0.112 nan 8.280 nan 0.000 0.504 186 L N -0.585 120.568 121.223 -0.116 0.000 2.072 186 L HA -0.090 4.250 4.340 0.000 0.000 0.205 186 L C 2.581 179.418 176.870 -0.056 0.000 1.079 186 L CA 1.032 55.805 54.840 -0.112 0.000 0.752 186 L CB -0.314 41.699 42.059 -0.076 0.000 0.906 186 L HN 0.281 nan 8.230 nan 0.000 0.436 187 I N 0.059 120.633 120.570 0.006 0.000 2.226 187 I HA -0.296 3.874 4.170 0.000 0.000 0.245 187 I C 1.942 178.083 176.117 0.041 0.000 1.100 187 I CA 1.254 62.556 61.300 0.004 0.000 1.374 187 I CB -0.360 37.667 38.000 0.047 0.000 1.057 187 I HN 0.270 nan 8.210 nan 0.000 0.413 188 D N 0.713 121.159 120.400 0.076 0.000 2.264 188 D HA -0.087 4.553 4.640 0.000 0.000 0.208 188 D C 2.180 178.544 176.300 0.107 0.000 0.966 188 D CA 1.072 55.147 54.000 0.125 0.000 0.864 188 D CB -0.067 40.830 40.800 0.162 0.000 0.933 188 D HN 0.368 nan 8.370 nan 0.000 0.499 189 I N -0.482 120.106 120.570 0.029 0.000 2.439 189 I HA -0.062 4.108 4.170 0.000 0.000 0.251 189 I C 1.696 177.873 176.117 0.100 0.000 1.139 189 I CA 1.199 62.515 61.300 0.027 0.000 1.438 189 I CB 0.190 38.148 38.000 -0.069 0.000 1.085 189 I HN 0.170 nan 8.210 nan 0.000 0.427 190 G N 0.394 109.232 108.800 0.064 0.000 2.370 190 G HA2 -0.157 3.803 3.960 0.000 0.000 0.174 190 G HA3 -0.157 3.803 3.960 0.000 0.000 0.174 190 G C 0.345 175.171 174.900 -0.122 0.000 1.002 190 G CA -0.033 45.108 45.100 0.067 0.000 0.730 190 G HN 0.197 nan 8.290 nan 0.000 0.497 191 V N -0.237 119.542 119.914 -0.226 0.000 2.872 191 V HA 0.679 4.799 4.120 0.000 0.000 0.307 191 V C 1.256 177.089 176.094 -0.436 0.000 1.072 191 V CA 1.094 63.167 62.300 -0.378 0.000 1.148 191 V CB 1.481 33.041 31.823 -0.439 0.000 0.954 191 V HN 1.364 nan 8.190 nan 0.000 0.490 192 A N 2.920 125.420 122.820 -0.534 0.000 2.303 192 A HA 0.774 5.094 4.320 0.000 0.000 0.217 192 A C 1.130 178.558 177.584 -0.261 0.000 1.205 192 A CA 0.613 52.356 52.037 -0.489 0.000 0.875 192 A CB -0.440 18.333 19.000 -0.378 0.000 0.910 192 A HN 2.095 nan 8.150 nan 0.000 0.501 193 G N -1.869 106.724 108.800 -0.345 0.000 2.342 193 G HA2 0.486 4.446 3.960 0.000 0.000 0.297 193 G HA3 0.486 4.446 3.960 0.000 0.000 0.297 193 G C -1.605 173.032 174.900 -0.439 0.000 1.313 193 G CA -0.692 44.368 45.100 -0.067 0.000 0.830 193 G HN 0.177 nan 8.290 nan 0.000 0.506 194 F N -0.527 119.441 119.950 0.030 0.000 2.613 194 F HA 0.692 5.219 4.527 0.000 0.000 0.310 194 F C 0.260 175.748 175.800 -0.519 0.000 1.085 194 F CA -0.884 57.028 58.000 -0.146 0.000 0.945 194 F CB 2.542 41.442 39.000 -0.166 0.000 1.298 194 F HN 0.484 nan 8.300 nan 0.000 0.455 195 R N 3.234 123.488 120.500 -0.410 0.000 2.198 195 R HA 0.522 4.862 4.340 0.000 0.000 0.339 195 R C -1.553 174.580 176.300 -0.278 0.000 1.020 195 R CA -0.386 55.216 56.100 -0.829 0.000 0.864 195 R CB 0.385 30.284 30.300 -0.668 0.000 1.105 195 R HN 0.787 nan 8.270 nan 0.000 0.463 196 L N 4.626 125.709 121.223 -0.234 0.000 2.342 196 L HA 0.149 4.489 4.340 0.000 0.000 0.285 196 L C 0.206 177.070 176.870 -0.011 0.000 1.095 196 L CA -0.417 54.372 54.840 -0.085 0.000 0.843 196 L CB 0.671 42.684 42.059 -0.077 0.000 1.201 196 L HN 0.655 nan 8.230 nan 0.000 0.445 197 D N 3.509 123.950 120.400 0.068 0.000 2.414 197 D HA 0.265 4.906 4.640 0.000 0.000 0.242 197 D C 0.874 177.275 176.300 0.168 0.000 1.129 197 D CA 0.589 54.691 54.000 0.169 0.000 0.885 197 D CB 0.944 41.915 40.800 0.285 0.000 1.198 197 D HN 0.723 nan 8.370 nan 0.000 0.437 198 A N 2.764 125.706 122.820 0.202 0.000 2.704 198 A HA -0.247 4.073 4.320 0.000 0.000 0.299 198 A C 1.803 179.472 177.584 0.141 0.000 1.507 198 A CA 1.198 53.393 52.037 0.264 0.000 0.776 198 A CB -2.047 17.198 19.000 0.408 0.000 1.027 198 A HN 0.452 nan 8.150 nan 0.000 0.475 199 S N -0.662 115.037 115.700 -0.002 0.000 2.419 199 S HA -0.157 4.313 4.470 0.000 0.000 0.233 199 S C 1.809 176.286 174.600 -0.206 0.000 1.016 199 S CA 1.492 59.632 58.200 -0.099 0.000 0.974 199 S CB -0.132 62.934 63.200 -0.224 0.000 0.786 199 S HN 0.877 nan 8.310 nan 0.000 0.492 200 K N 0.807 121.021 120.400 -0.309 0.000 2.209 200 K HA -0.138 4.182 4.320 0.000 0.000 0.204 200 K C 1.132 177.502 176.600 -0.384 0.000 1.048 200 K CA 1.185 57.247 56.287 -0.375 0.000 0.940 200 K CB -0.116 32.113 32.500 -0.453 0.000 0.729 200 K HN 0.452 nan 8.250 nan 0.000 0.451 201 H N -0.369 118.673 119.070 -0.046 0.000 2.533 201 H HA 0.165 4.721 4.556 -0.000 0.000 0.271 201 H C 0.046 175.311 175.328 -0.105 0.000 1.000 201 H CA 0.377 56.372 56.048 -0.089 0.000 1.149 201 H CB 0.029 29.771 29.762 -0.033 0.000 1.375 201 H HN 0.195 nan 8.280 nan 0.000 0.582 202 M N -0.287 119.317 119.600 0.008 0.000 2.535 202 M HA 0.203 4.683 4.480 0.000 0.000 0.314 202 M C -0.944 175.371 176.300 0.025 0.000 1.153 202 M CA -0.865 54.457 55.300 0.037 0.000 0.924 202 M CB 2.217 34.893 32.600 0.127 0.000 1.710 202 M HN -0.027 nan 8.290 nan 0.000 0.451 203 W N 2.375 123.721 121.300 0.077 0.000 2.253 203 W HA 0.229 4.889 4.660 0.000 0.000 0.322 203 W C -1.733 174.771 176.519 -0.025 0.000 1.342 203 W CA -0.982 56.368 57.345 0.008 0.000 1.218 203 W CB -0.241 29.211 29.460 -0.014 0.000 1.205 203 W HN 0.494 nan 8.180 nan 0.000 0.551 204 P HA -0.220 nan 4.420 nan 0.000 0.217 204 P C 1.714 179.035 177.300 0.035 0.000 1.151 204 P CA 2.461 65.495 63.100 -0.110 0.000 0.849 204 P CB 0.082 31.550 31.700 -0.387 0.000 0.787 205 G N -0.616 108.228 108.800 0.073 0.000 2.422 205 G HA2 -0.213 3.747 3.960 0.000 0.000 0.218 205 G HA3 -0.213 3.747 3.960 0.000 0.000 0.218 205 G C 1.236 176.170 174.900 0.056 0.000 1.140 205 G CA 0.679 45.805 45.100 0.043 0.000 0.775 205 G HN 0.183 nan 8.290 nan 0.000 0.545 206 D N 0.501 120.970 120.400 0.114 0.000 2.149 206 D HA -0.009 4.631 4.640 0.000 0.000 0.201 206 D C 2.546 178.886 176.300 0.067 0.000 0.972 206 D CA 0.259 54.316 54.000 0.095 0.000 0.835 206 D CB -0.030 40.867 40.800 0.161 0.000 0.966 206 D HN 0.348 nan 8.370 nan 0.000 0.476 207 I N 0.791 121.415 120.570 0.089 0.000 2.226 207 I HA -0.258 3.912 4.170 0.000 0.000 0.245 207 I C 2.387 178.519 176.117 0.025 0.000 1.100 207 I CA 0.996 62.332 61.300 0.061 0.000 1.374 207 I CB -0.115 37.954 38.000 0.115 0.000 1.057 207 I HN -0.057 nan 8.210 nan 0.000 0.413 208 K N 1.662 122.082 120.400 0.034 0.000 2.057 208 K HA -0.162 4.158 4.320 0.000 0.000 0.207 208 K C 2.136 178.735 176.600 -0.001 0.000 1.049 208 K CA 1.563 57.859 56.287 0.016 0.000 0.931 208 K CB -0.171 32.342 32.500 0.021 0.000 0.714 208 K HN 0.256 nan 8.250 nan 0.000 0.440 209 A N 0.892 123.712 122.820 0.001 0.000 1.972 209 A HA -0.093 4.227 4.320 0.000 0.000 0.219 209 A C 2.082 179.651 177.584 -0.025 0.000 1.169 209 A CA 1.476 53.508 52.037 -0.009 0.000 0.635 209 A CB -0.533 18.463 19.000 -0.006 0.000 0.810 209 A HN 0.393 nan 8.150 nan 0.000 0.446 210 I N -0.621 119.928 120.570 -0.035 0.000 2.333 210 I HA -0.161 4.009 4.170 0.000 0.000 0.246 210 I C 2.118 178.183 176.117 -0.087 0.000 1.106 210 I CA 0.754 62.013 61.300 -0.069 0.000 1.411 210 I CB -0.250 37.699 38.000 -0.084 0.000 1.082 210 I HN 0.255 nan 8.210 nan 0.000 0.420 211 L N 0.354 121.534 121.223 -0.072 0.000 2.191 211 L HA -0.199 4.141 4.340 0.000 0.000 0.212 211 L C 1.767 178.607 176.870 -0.049 0.000 1.103 211 L CA 0.940 55.736 54.840 -0.074 0.000 0.769 211 L CB -0.624 41.402 42.059 -0.055 0.000 0.908 211 L HN 0.252 nan 8.230 nan 0.000 0.438 212 D N 0.350 120.730 120.400 -0.033 0.000 2.269 212 D HA -0.111 4.529 4.640 0.000 0.000 0.208 212 D C 1.811 178.104 176.300 -0.012 0.000 0.963 212 D CA 1.019 55.010 54.000 -0.016 0.000 0.864 212 D CB 0.102 40.897 40.800 -0.010 0.000 0.936 212 D HN 0.299 nan 8.370 nan 0.000 0.505 213 K N -0.240 120.142 120.400 -0.031 0.000 2.404 213 K HA 0.075 4.395 4.320 0.000 0.000 0.194 213 K C 0.032 176.610 176.600 -0.038 0.000 1.023 213 K CA -0.317 55.954 56.287 -0.026 0.000 1.094 213 K CB 0.664 33.132 32.500 -0.053 0.000 0.841 213 K HN -0.027 nan 8.250 nan 0.000 0.523 214 L N 1.238 122.431 121.223 -0.049 0.000 2.395 214 L HA 0.151 4.491 4.340 0.000 0.000 0.269 214 L C 0.496 177.405 176.870 0.066 0.000 1.133 214 L CA -0.051 54.748 54.840 -0.068 0.000 0.812 214 L CB 0.479 42.492 42.059 -0.076 0.000 1.125 214 L HN 0.134 nan 8.230 nan 0.000 0.452 215 H N 0.984 120.045 119.070 -0.015 0.000 2.581 215 H HA 0.224 4.780 4.556 0.000 0.000 0.369 215 H C -0.103 175.217 175.328 -0.013 0.000 1.351 215 H CA -0.705 55.338 56.048 -0.007 0.000 1.434 215 H CB 0.708 30.472 29.762 0.003 0.000 1.558 215 H HN 0.594 nan 8.280 nan 0.000 0.608 216 N N -0.010 118.764 118.700 0.123 0.000 2.445 216 N HA 0.136 4.877 4.740 0.000 0.000 0.264 216 N C -0.367 175.154 175.510 0.019 0.000 1.227 216 N CA -0.653 52.422 53.050 0.041 0.000 0.963 216 N CB 0.843 39.343 38.487 0.023 0.000 1.188 216 N HN 0.188 nan 8.380 nan 0.000 0.491 217 L N 1.054 122.228 121.223 -0.080 0.000 2.482 217 L HA -0.002 4.338 4.340 0.000 0.000 0.273 217 L C 0.769 177.667 176.870 0.046 0.000 1.228 217 L CA -0.033 54.688 54.840 -0.197 0.000 0.827 217 L CB -0.042 41.577 42.059 -0.734 0.000 1.099 217 L HN 0.603 nan 8.230 nan 0.000 0.494 218 N N 0.025 118.833 118.700 0.181 0.000 2.365 218 N HA -0.091 4.649 4.740 0.000 0.000 0.265 218 N C 1.040 176.756 175.510 0.343 0.000 1.288 218 N CA 0.236 53.467 53.050 0.302 0.000 0.869 218 N CB 0.634 39.389 38.487 0.448 0.000 1.071 218 N HN 0.604 nan 8.380 nan 0.000 0.480 219 S N 2.379 118.172 115.700 0.156 0.000 2.547 219 S HA -0.054 4.416 4.470 0.000 0.000 0.235 219 S C 1.113 175.719 174.600 0.010 0.000 0.980 219 S CA 0.292 58.550 58.200 0.097 0.000 0.941 219 S CB -0.045 63.175 63.200 0.033 0.000 0.763 219 S HN 0.616 nan 8.310 nan 0.000 0.532 220 N N -0.058 118.596 118.700 -0.077 0.000 2.446 220 N HA 0.068 4.809 4.740 0.000 0.000 0.179 220 N C 0.486 175.735 175.510 -0.435 0.000 1.054 220 N CA 0.742 53.583 53.050 -0.350 0.000 0.905 220 N CB -0.006 38.084 38.487 -0.662 0.000 0.973 220 N HN 0.614 nan 8.380 nan 0.000 0.448 221 W N -0.675 120.573 121.300 -0.087 0.000 2.782 221 W HA 0.289 4.949 4.660 0.000 0.000 0.268 221 W C -0.308 175.886 176.519 -0.542 0.000 1.043 221 W CA -0.170 56.958 57.345 -0.361 0.000 1.387 221 W CB 0.202 29.316 29.460 -0.577 0.000 0.904 221 W HN -0.193 nan 8.180 nan 0.000 0.625 222 F N 1.929 121.986 119.950 0.178 0.000 2.538 222 F HA 0.497 5.024 4.527 0.000 0.000 0.325 222 F C -1.758 174.073 175.800 0.051 0.000 1.066 222 F CA -2.743 55.315 58.000 0.096 0.000 0.946 222 F CB 0.199 39.247 39.000 0.080 0.000 1.199 222 F HN -0.429 nan 8.300 nan 0.000 0.473 223 P HA 0.180 nan 4.420 nan 0.000 0.271 223 P C -0.730 176.638 177.300 0.114 0.000 1.218 223 P CA -0.309 62.863 63.100 0.119 0.000 0.780 223 P CB 0.658 32.412 31.700 0.090 0.000 0.901 224 A N 1.966 124.828 122.820 0.071 0.000 2.561 224 A HA 0.363 4.683 4.320 0.000 0.000 0.234 224 A C 1.545 179.158 177.584 0.048 0.000 1.055 224 A CA 0.882 52.950 52.037 0.053 0.000 0.756 224 A CB -1.436 17.582 19.000 0.030 0.000 0.986 224 A HN 0.950 nan 8.150 nan 0.000 0.505 225 G N 1.167 109.989 108.800 0.037 0.000 2.179 225 G HA2 -0.220 3.740 3.960 0.000 0.000 0.260 225 G HA3 -0.220 3.740 3.960 0.000 0.000 0.260 225 G C 0.508 175.424 174.900 0.027 0.000 0.977 225 G CA 0.449 45.566 45.100 0.028 0.000 0.641 225 G HN 1.278 nan 8.290 nan 0.000 0.533 226 S N 1.159 116.880 115.700 0.036 0.000 2.516 226 S HA 0.385 4.855 4.470 0.000 0.000 0.282 226 S C 0.543 175.124 174.600 -0.032 0.000 1.286 226 S CA 0.254 58.462 58.200 0.014 0.000 1.066 226 S CB 0.946 64.164 63.200 0.031 0.000 0.884 226 S HN 0.441 nan 8.310 nan 0.000 0.491 227 K N 4.014 124.399 120.400 -0.025 0.000 2.138 227 K HA 0.369 4.689 4.320 0.000 0.000 0.263 227 K C -2.445 174.136 176.600 -0.033 0.000 0.965 227 K CA -2.266 54.004 56.287 -0.028 0.000 0.868 227 K CB 0.899 33.387 32.500 -0.020 0.000 1.083 227 K HN 0.324 nan 8.250 nan 0.000 0.443 228 P HA -0.095 nan 4.420 nan 0.000 0.265 228 P C -0.541 176.837 177.300 0.130 0.000 1.193 228 P CA -0.093 63.023 63.100 0.027 0.000 0.765 228 P CB 0.271 32.036 31.700 0.109 0.000 0.823 229 F N 4.862 124.819 119.950 0.012 0.000 2.543 229 F HA 0.194 4.721 4.527 0.000 0.000 0.375 229 F C -0.130 175.743 175.800 0.121 0.000 1.075 229 F CA -0.466 57.560 58.000 0.044 0.000 1.225 229 F CB -0.105 38.948 39.000 0.088 0.000 1.099 229 F HN 0.128 nan 8.300 nan 0.000 0.561 230 I N 8.794 129.172 120.570 -0.320 0.000 2.418 230 I HA 0.181 4.351 4.170 0.000 0.000 0.287 230 I C -1.204 174.683 176.117 -0.384 0.000 1.008 230 I CA -0.764 60.360 61.300 -0.293 0.000 1.104 230 I CB 1.251 39.175 38.000 -0.126 0.000 1.264 230 I HN 0.536 nan 8.210 nan 0.000 0.438 231 Y N 3.551 123.546 120.300 -0.509 0.000 2.338 231 Y HA 0.697 5.247 4.550 -0.000 0.000 0.333 231 Y C -0.636 175.186 175.900 -0.129 0.000 0.968 231 Y CA -1.276 56.624 58.100 -0.334 0.000 1.123 231 Y CB 0.853 39.078 38.460 -0.392 0.000 1.165 231 Y HN 0.486 nan 8.280 nan 0.000 0.452 232 Q N 2.568 122.387 119.800 0.032 0.000 2.257 232 Q HA 0.224 4.564 4.340 0.000 0.000 0.255 232 Q C -0.605 175.409 176.000 0.023 0.000 0.920 232 Q CA -0.810 54.977 55.803 -0.027 0.000 0.927 232 Q CB 2.106 30.812 28.738 -0.054 0.000 1.229 232 Q HN 0.696 nan 8.270 nan 0.000 0.433 233 E N 3.094 123.310 120.200 0.026 0.000 2.003 233 E HA 0.167 4.517 4.350 0.000 0.000 0.279 233 E C -1.358 175.263 176.600 0.036 0.000 1.132 233 E CA -0.184 56.298 56.400 0.137 0.000 0.888 233 E CB 0.454 30.258 29.700 0.173 0.000 1.056 233 E HN 0.340 nan 8.360 nan 0.000 0.399 234 V N 7.138 127.093 119.914 0.069 0.000 2.443 234 V HA 0.309 4.429 4.120 0.000 0.000 0.293 234 V C 0.129 176.263 176.094 0.067 0.000 1.021 234 V CA -0.684 61.574 62.300 -0.071 0.000 0.848 234 V CB 1.503 33.178 31.823 -0.246 0.000 0.998 234 V HN 0.576 nan 8.190 nan 0.000 0.424 235 I N 4.192 124.706 120.570 -0.093 0.000 2.281 235 I HA 0.328 4.498 4.170 0.000 0.000 0.293 235 I C -0.413 175.660 176.117 -0.075 0.000 1.085 235 I CA 0.233 61.415 61.300 -0.198 0.000 1.257 235 I CB 0.643 38.355 38.000 -0.480 0.000 1.430 235 I HN 0.585 nan 8.210 nan 0.000 0.489 236 D N 7.842 128.258 120.400 0.028 0.000 2.440 236 D HA 0.346 4.986 4.640 0.000 0.000 0.252 236 D C -0.249 176.085 176.300 0.057 0.000 1.180 236 D CA -0.374 53.647 54.000 0.035 0.000 0.894 236 D CB 0.998 41.833 40.800 0.057 0.000 1.111 236 D HN 0.383 nan 8.370 nan 0.000 0.544 237 L N 3.038 124.280 121.223 0.032 0.000 3.062 237 L HA 0.609 4.949 4.340 0.000 0.000 0.255 237 L C 0.972 177.868 176.870 0.042 0.000 1.274 237 L CA -0.341 54.530 54.840 0.052 0.000 1.047 237 L CB 0.160 42.245 42.059 0.043 0.000 1.402 237 L HN 0.598 nan 8.230 nan 0.000 0.550 238 G N -0.717 108.106 108.800 0.038 0.000 2.712 238 G HA2 0.191 4.151 3.960 0.000 0.000 0.686 238 G HA3 0.191 4.151 3.960 0.000 0.000 0.686 238 G C 0.451 175.361 174.900 0.017 0.000 1.321 238 G CA -0.340 44.778 45.100 0.030 0.000 0.813 238 G HN 0.764 nan 8.290 nan 0.000 0.599 239 G N -0.260 108.549 108.800 0.015 0.000 2.198 239 G HA2 0.045 4.005 3.960 0.000 0.000 0.257 239 G HA3 0.045 4.005 3.960 0.000 0.000 0.257 239 G C 0.063 174.973 174.900 0.017 0.000 1.042 239 G CA 1.495 46.602 45.100 0.012 0.000 0.791 239 G HN 1.297 nan 8.290 nan 0.000 0.502 240 E N -1.002 119.211 120.200 0.022 0.000 2.366 240 E HA 0.337 4.687 4.350 0.000 0.000 0.278 240 E C -1.714 174.903 176.600 0.028 0.000 0.923 240 E CA -1.687 54.733 56.400 0.034 0.000 0.761 240 E CB 2.277 32.004 29.700 0.044 0.000 1.231 240 E HN 0.012 nan 8.360 nan 0.000 0.443 241 P HA -0.064 nan 4.420 nan 0.000 0.221 241 P C 0.287 177.593 177.300 0.011 0.000 1.145 241 P CA 1.072 64.182 63.100 0.018 0.000 0.795 241 P CB 0.414 32.123 31.700 0.016 0.000 0.775 242 I N 0.368 120.946 120.570 0.014 0.000 2.331 242 I HA 0.169 4.339 4.170 0.000 0.000 0.292 242 I C 0.539 176.678 176.117 0.037 0.000 0.998 242 I CA -0.549 60.763 61.300 0.020 0.000 1.267 242 I CB 0.995 39.003 38.000 0.012 0.000 1.386 242 I HN -0.251 nan 8.210 nan 0.000 0.476 243 K N 3.557 123.979 120.400 0.038 0.000 2.259 243 K HA 0.296 4.616 4.320 0.000 0.000 0.252 243 K C 0.833 177.468 176.600 0.058 0.000 0.936 243 K CA -0.550 55.751 56.287 0.024 0.000 0.810 243 K CB 1.845 34.332 32.500 -0.021 0.000 1.143 243 K HN 0.633 nan 8.250 nan 0.000 0.427 244 S N -0.309 115.417 115.700 0.043 0.000 2.507 244 S HA -0.164 4.306 4.470 0.000 0.000 0.235 244 S C 1.715 176.202 174.600 -0.189 0.000 0.988 244 S CA 1.217 59.461 58.200 0.073 0.000 0.944 244 S CB -0.362 62.904 63.200 0.109 0.000 0.762 244 S HN 0.646 nan 8.310 nan 0.000 0.526 245 S N 1.741 117.154 115.700 -0.478 0.000 2.481 245 S HA -0.063 4.407 4.470 0.000 0.000 0.231 245 S C 1.064 175.211 174.600 -0.754 0.000 0.996 245 S CA 0.696 58.146 58.200 -1.251 0.000 0.942 245 S CB -0.455 62.339 63.200 -0.678 0.000 0.768 245 S HN 0.427 nan 8.310 nan 0.000 0.520 246 D N 0.473 120.680 120.400 -0.322 0.000 2.348 246 D HA 0.013 4.653 4.640 0.000 0.000 0.216 246 D C 0.296 176.396 176.300 -0.332 0.000 0.970 246 D CA 0.801 54.632 54.000 -0.282 0.000 0.889 246 D CB -0.218 40.400 40.800 -0.303 0.000 0.912 246 D HN 0.615 nan 8.370 nan 0.000 0.524 247 Y N -1.051 119.180 120.300 -0.115 0.000 2.507 247 Y HA 0.143 4.693 4.550 -0.000 0.000 0.254 247 Y C 1.333 177.372 175.900 0.231 0.000 1.171 247 Y CA -0.493 57.637 58.100 0.051 0.000 1.238 247 Y CB 0.052 38.551 38.460 0.065 0.000 1.148 247 Y HN -0.182 nan 8.280 nan 0.000 0.525 248 F N -0.149 119.923 119.950 0.205 0.000 2.269 248 F HA -0.042 4.485 4.527 0.000 0.000 0.301 248 F C 2.268 178.218 175.800 0.250 0.000 1.082 248 F CA 1.004 59.123 58.000 0.198 0.000 1.360 248 F CB -1.132 37.936 39.000 0.112 0.000 1.041 248 F HN 0.129 nan 8.300 nan 0.000 0.512 249 G N -0.725 108.290 108.800 0.360 0.000 2.598 249 G HA2 -0.178 3.782 3.960 0.000 0.000 0.215 249 G HA3 -0.178 3.782 3.960 0.000 0.000 0.215 249 G C 1.470 176.500 174.900 0.216 0.000 1.131 249 G CA 0.417 45.681 45.100 0.273 0.000 0.785 249 G HN 0.256 nan 8.290 nan 0.000 0.539 250 N N 0.077 118.906 118.700 0.214 0.000 2.368 250 N HA 0.252 4.992 4.740 0.000 0.000 0.178 250 N C 1.082 176.604 175.510 0.021 0.000 1.076 250 N CA 0.955 54.066 53.050 0.103 0.000 0.889 250 N CB 1.399 39.966 38.487 0.133 0.000 1.040 250 N HN 0.424 nan 8.380 nan 0.000 0.463 251 G N -0.141 108.758 108.800 0.165 0.000 2.356 251 G HA2 0.097 4.057 3.960 0.000 0.000 0.266 251 G HA3 0.097 4.057 3.960 0.000 0.000 0.266 251 G C -1.275 173.845 174.900 0.366 0.000 1.312 251 G CA -0.898 44.253 45.100 0.084 0.000 0.922 251 G HN -0.042 nan 8.290 nan 0.000 0.480 252 R N -1.023 119.625 120.500 0.247 0.000 2.652 252 R HA 0.631 4.971 4.340 0.000 0.000 0.271 252 R C 0.039 176.463 176.300 0.207 0.000 1.129 252 R CA 0.067 56.299 56.100 0.220 0.000 1.200 252 R CB 1.158 31.545 30.300 0.145 0.000 1.146 252 R HN 1.077 nan 8.270 nan 0.000 0.581 253 V N -2.850 117.192 119.914 0.214 0.000 3.007 253 V HA 0.412 4.532 4.120 0.000 0.000 0.311 253 V C -0.062 176.145 176.094 0.188 0.000 1.120 253 V CA -1.153 61.273 62.300 0.211 0.000 0.980 253 V CB 1.792 33.775 31.823 0.267 0.000 1.033 253 V HN 0.914 nan 8.190 nan 0.000 0.429 254 T N -0.363 114.318 114.554 0.212 0.000 2.799 254 T HA 0.407 4.757 4.350 0.000 0.000 0.296 254 T C -0.093 174.680 174.700 0.122 0.000 0.947 254 T CA 0.031 62.254 62.100 0.205 0.000 1.141 254 T CB 0.853 69.875 68.868 0.257 0.000 0.891 254 T HN 0.998 nan 8.240 nan 0.000 0.533 255 E N 2.626 122.787 120.200 -0.066 0.000 1.986 255 E HA 0.300 4.650 4.350 0.000 0.000 0.264 255 E C -0.347 176.030 176.600 -0.372 0.000 1.023 255 E CA -1.084 55.230 56.400 -0.145 0.000 0.834 255 E CB -0.605 29.001 29.700 -0.156 0.000 1.111 255 E HN 0.684 nan 8.360 nan 0.000 0.417 256 F N 2.374 122.246 119.950 -0.131 0.000 2.502 256 F HA 0.011 4.539 4.527 0.000 0.000 0.298 256 F C 1.673 177.369 175.800 -0.173 0.000 1.111 256 F CA 0.737 58.659 58.000 -0.130 0.000 1.445 256 F CB 0.204 39.221 39.000 0.029 0.000 1.081 256 F HN 0.368 nan 8.300 nan 0.000 0.558 257 K N -1.070 119.277 120.400 -0.089 0.000 2.288 257 K HA -0.194 4.126 4.320 0.000 0.000 0.201 257 K C 1.706 178.105 176.600 -0.335 0.000 1.048 257 K CA 0.938 57.146 56.287 -0.132 0.000 0.956 257 K CB -0.350 32.099 32.500 -0.084 0.000 0.746 257 K HN 0.249 nan 8.250 nan 0.000 0.461 258 Y N 1.407 121.230 120.300 -0.794 0.000 2.070 258 Y HA -0.207 4.343 4.550 -0.000 0.000 0.280 258 Y C 2.388 178.175 175.900 -0.189 0.000 1.148 258 Y CA 1.990 59.670 58.100 -0.700 0.000 1.125 258 Y CB -0.688 37.355 38.460 -0.695 0.000 0.975 258 Y HN 0.034 nan 8.280 nan 0.000 0.492 259 G N -0.733 108.062 108.800 -0.008 0.000 2.408 259 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 259 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 259 G C 1.791 176.711 174.900 0.033 0.000 1.150 259 G CA 0.813 45.931 45.100 0.030 0.000 0.776 259 G HN 0.610 nan 8.290 nan 0.000 0.542 260 A N 0.916 123.766 122.820 0.050 0.000 1.877 260 A HA -0.007 4.313 4.320 0.000 0.000 0.216 260 A C 2.391 180.025 177.584 0.084 0.000 1.186 260 A CA 1.936 54.022 52.037 0.081 0.000 0.620 260 A CB -0.268 18.799 19.000 0.112 0.000 0.822 260 A HN 0.194 nan 8.150 nan 0.000 0.443 261 K N -0.721 119.767 120.400 0.146 0.000 2.062 261 K HA -0.010 4.310 4.320 0.000 0.000 0.205 261 K C 1.858 178.494 176.600 0.058 0.000 1.051 261 K CA 0.937 57.366 56.287 0.237 0.000 0.941 261 K CB -0.911 31.893 32.500 0.508 0.000 0.719 261 K HN 0.413 nan 8.250 nan 0.000 0.440 262 L N 0.930 122.120 121.223 -0.055 0.000 2.083 262 L HA -0.053 4.287 4.340 0.000 0.000 0.209 262 L C 2.037 178.723 176.870 -0.307 0.000 1.083 262 L CA 2.036 56.646 54.840 -0.385 0.000 0.752 262 L CB -1.049 40.759 42.059 -0.419 0.000 0.899 262 L HN 0.236 nan 8.230 nan 0.000 0.433 263 G N -1.724 106.963 108.800 -0.188 0.000 2.421 263 G HA2 -0.324 3.636 3.960 0.000 0.000 0.216 263 G HA3 -0.324 3.636 3.960 0.000 0.000 0.216 263 G C 1.547 176.234 174.900 -0.356 0.000 1.171 263 G CA 1.384 46.340 45.100 -0.239 0.000 0.775 263 G HN 0.507 nan 8.290 nan 0.000 0.543 264 T N -0.970 113.440 114.554 -0.240 0.000 2.821 264 T HA -0.054 4.296 4.350 0.000 0.000 0.267 264 T C 2.289 176.892 174.700 -0.162 0.000 1.046 264 T CA 1.481 63.457 62.100 -0.207 0.000 1.139 264 T CB -0.368 68.553 68.868 0.088 0.000 0.871 264 T HN 0.010 nan 8.240 nan 0.000 0.454 265 V N 1.227 121.050 119.914 -0.152 0.000 2.307 265 V HA 0.002 4.122 4.120 0.000 0.000 0.245 265 V C 2.689 178.616 176.094 -0.278 0.000 1.045 265 V CA 1.557 63.753 62.300 -0.173 0.000 1.024 265 V CB -0.537 31.127 31.823 -0.266 0.000 0.651 265 V HN 0.487 nan 8.190 nan 0.000 0.449 266 I N -0.614 119.738 120.570 -0.362 0.000 2.546 266 I HA -0.152 4.018 4.170 0.000 0.000 0.255 266 I C 2.480 178.418 176.117 -0.298 0.000 1.163 266 I CA 1.230 62.315 61.300 -0.357 0.000 1.457 266 I CB -0.228 37.546 38.000 -0.377 0.000 1.092 266 I HN 0.182 nan 8.210 nan 0.000 0.434 267 R N 0.892 121.166 120.500 -0.377 0.000 2.299 267 R HA 0.046 4.386 4.340 0.000 0.000 0.197 267 R C 0.212 176.395 176.300 -0.196 0.000 0.971 267 R CA 0.118 55.958 56.100 -0.432 0.000 1.030 267 R CB 0.082 29.740 30.300 -1.070 0.000 0.932 267 R HN 0.161 nan 8.270 nan 0.000 0.477 268 K N -0.331 119.992 120.400 -0.128 0.000 3.096 268 K HA -0.164 4.156 4.320 0.000 0.000 0.266 268 K C -1.095 175.640 176.600 0.224 0.000 1.043 268 K CA 0.372 56.669 56.287 0.018 0.000 0.758 268 K CB -1.028 31.477 32.500 0.008 0.000 1.260 268 K HN 0.141 nan 8.250 nan 0.000 0.481 269 W N 2.333 123.624 121.300 -0.014 0.000 2.272 269 W HA 0.128 4.788 4.660 0.001 0.000 0.318 269 W C 0.960 177.489 176.519 0.017 0.000 1.255 269 W CA -0.212 57.133 57.345 0.001 0.000 1.200 269 W CB -0.184 29.278 29.460 0.004 0.000 1.170 269 W HN 0.445 nan 8.180 nan 0.000 0.549 270 N N 0.489 119.305 118.700 0.192 0.000 2.689 270 N HA -0.203 4.537 4.740 0.000 0.000 0.263 270 N C 0.663 176.241 175.510 0.115 0.000 0.987 270 N CA 1.508 54.619 53.050 0.102 0.000 0.782 270 N CB -1.250 37.279 38.487 0.070 0.000 0.903 270 N HN 1.042 nan 8.380 nan 0.000 0.547 271 G N -1.964 106.905 108.800 0.114 0.000 2.241 271 G HA2 -0.337 3.623 3.960 0.000 0.000 0.244 271 G HA3 -0.337 3.623 3.960 0.000 0.000 0.244 271 G C -0.116 174.872 174.900 0.146 0.000 0.998 271 G CA 0.256 45.427 45.100 0.118 0.000 0.621 271 G HN 0.687 nan 8.290 nan 0.000 0.519 272 E N 1.345 121.642 120.200 0.160 0.000 2.398 272 E HA 0.428 4.778 4.350 0.000 0.000 0.263 272 E C 0.470 177.046 176.600 -0.039 0.000 1.046 272 E CA 0.713 57.209 56.400 0.161 0.000 0.908 272 E CB 0.727 30.534 29.700 0.178 0.000 0.963 272 E HN 0.785 nan 8.360 nan 0.000 0.431 273 K N 0.530 120.795 120.400 -0.224 0.000 2.536 273 K HA 0.361 4.681 4.320 0.000 0.000 0.269 273 K C 0.491 176.904 176.600 -0.311 0.000 0.965 273 K CA -0.836 55.254 56.287 -0.328 0.000 0.860 273 K CB 1.069 33.299 32.500 -0.450 0.000 1.423 273 K HN 0.217 nan 8.250 nan 0.000 0.438 274 M N 1.213 120.645 119.600 -0.281 0.000 2.460 274 M HA -0.127 4.353 4.480 0.000 0.000 0.263 274 M C 1.597 177.857 176.300 -0.068 0.000 1.071 274 M CA 1.629 56.766 55.300 -0.272 0.000 1.096 274 M CB -0.292 32.102 32.600 -0.344 0.000 1.408 274 M HN 0.860 nan 8.290 nan 0.000 0.463 275 S N -0.491 115.164 115.700 -0.074 0.000 2.447 275 S HA -0.133 4.337 4.470 0.000 0.000 0.233 275 S C 1.446 176.233 174.600 0.312 0.000 1.006 275 S CA 0.719 59.016 58.200 0.163 0.000 0.957 275 S CB -0.620 62.597 63.200 0.029 0.000 0.773 275 S HN 0.435 nan 8.310 nan 0.000 0.507 276 Y N 1.649 122.044 120.300 0.158 0.000 2.561 276 Y HA 0.332 4.882 4.550 -0.000 0.000 0.291 276 Y C 1.724 177.791 175.900 0.277 0.000 1.141 276 Y CA -0.786 57.430 58.100 0.194 0.000 1.303 276 Y CB -0.762 37.833 38.460 0.226 0.000 1.015 276 Y HN 0.289 nan 8.280 nan 0.000 0.547 277 L N -0.090 121.276 121.223 0.239 0.000 2.622 277 L HA -0.098 4.242 4.340 0.000 0.000 0.233 277 L C 2.314 179.079 176.870 -0.175 0.000 1.156 277 L CA 0.555 55.370 54.840 -0.041 0.000 0.866 277 L CB -0.326 41.484 42.059 -0.415 0.000 0.980 277 L HN 0.115 nan 8.230 nan 0.000 0.448 278 K N 1.693 121.835 120.400 -0.432 0.000 2.063 278 K HA -0.192 4.128 4.320 0.000 0.000 0.208 278 K C 1.264 177.570 176.600 -0.490 0.000 1.048 278 K CA 1.746 57.381 56.287 -1.086 0.000 0.928 278 K CB 0.057 32.027 32.500 -0.884 0.000 0.713 278 K HN 0.423 nan 8.250 nan 0.000 0.442 279 N N -0.209 118.401 118.700 -0.149 0.000 2.380 279 N HA -0.085 4.655 4.740 0.000 0.000 0.255 279 N C -0.506 175.007 175.510 0.004 0.000 1.158 279 N CA -0.482 52.527 53.050 -0.068 0.000 0.878 279 N CB -0.539 37.936 38.487 -0.020 0.000 1.138 279 N HN 0.252 nan 8.380 nan 0.000 0.509 280 W N 1.440 122.492 121.300 -0.414 0.000 2.293 280 W HA 0.293 4.953 4.660 -0.000 0.000 0.342 280 W C 0.509 176.611 176.519 -0.695 0.000 1.274 280 W CA 2.164 58.997 57.345 -0.853 0.000 1.290 280 W CB 0.444 29.387 29.460 -0.862 0.000 1.176 280 W HN 0.457 nan 8.180 nan 0.000 0.570 281 G N 3.546 111.446 108.800 -1.500 0.000 2.317 281 G HA2 -0.267 3.693 3.960 0.000 0.000 0.196 281 G HA3 -0.267 3.693 3.960 0.000 0.000 0.196 281 G C 0.484 174.875 174.900 -0.849 0.000 1.255 281 G CA 0.023 44.404 45.100 -1.199 0.000 1.243 281 G HN 0.529 nan 8.290 nan 0.000 0.535 282 E N 0.745 120.760 120.200 -0.309 0.000 2.204 282 E HA -0.017 4.333 4.350 0.000 0.000 0.195 282 E C 2.435 178.920 176.600 -0.192 0.000 0.990 282 E CA 0.976 57.298 56.400 -0.130 0.000 0.821 282 E CB -0.317 29.397 29.700 0.023 0.000 0.750 282 E HN 0.729 nan 8.360 nan 0.000 0.477 283 G N 0.292 108.979 108.800 -0.188 0.000 2.535 283 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 283 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 283 G C 0.511 175.287 174.900 -0.207 0.000 1.122 283 G CA 0.127 45.143 45.100 -0.140 0.000 0.769 283 G HN 0.256 nan 8.290 nan 0.000 0.549 284 W N -0.426 120.451 121.300 -0.705 0.000 3.239 284 W HA 0.444 5.104 4.660 -0.000 0.000 0.348 284 W C 1.593 177.731 176.519 -0.635 0.000 1.183 284 W CA -0.303 56.549 57.345 -0.821 0.000 1.819 284 W CB 0.219 28.797 29.460 -1.470 0.000 1.091 284 W HN 0.279 nan 8.180 nan 0.000 0.629 285 G N -0.608 108.045 108.800 -0.245 0.000 2.141 285 G HA2 -0.271 3.689 3.960 0.000 0.000 0.231 285 G HA3 -0.271 3.689 3.960 0.000 0.000 0.231 285 G C 0.026 175.034 174.900 0.180 0.000 0.984 285 G CA -0.578 44.501 45.100 -0.034 0.000 0.660 285 G HN -0.028 nan 8.290 nan 0.000 0.525 286 F N 0.540 120.446 119.950 -0.072 0.000 2.378 286 F HA 0.605 5.132 4.527 -0.000 0.000 0.319 286 F C 1.464 177.317 175.800 0.089 0.000 1.155 286 F CA -1.327 56.644 58.000 -0.049 0.000 1.157 286 F CB 0.414 39.245 39.000 -0.282 0.000 1.252 286 F HN 0.324 nan 8.300 nan 0.000 0.550 287 V N -0.332 119.813 119.914 0.384 0.000 3.185 287 V HA 0.316 4.436 4.120 0.000 0.000 0.305 287 V C -2.467 173.793 176.094 0.277 0.000 1.090 287 V CA -1.877 60.636 62.300 0.355 0.000 1.107 287 V CB -0.335 31.734 31.823 0.409 0.000 1.061 287 V HN 0.515 nan 8.190 nan 0.000 0.480 288 P HA 0.065 nan 4.420 nan 0.000 0.266 288 P C 0.982 178.228 177.300 -0.091 0.000 1.193 288 P CA 0.585 63.684 63.100 -0.001 0.000 0.770 288 P CB 0.643 32.249 31.700 -0.156 0.000 0.836 289 S N 2.172 117.798 115.700 -0.124 0.000 2.387 289 S HA -0.198 4.272 4.470 0.000 0.000 0.230 289 S C 1.241 175.638 174.600 -0.339 0.000 1.035 289 S CA 1.947 59.877 58.200 -0.449 0.000 1.014 289 S CB -0.923 62.099 63.200 -0.296 0.000 0.836 289 S HN 0.627 nan 8.310 nan 0.000 0.466 290 D N -0.396 119.858 120.400 -0.243 0.000 2.363 290 D HA 0.003 4.643 4.640 0.000 0.000 0.226 290 D C 1.248 177.398 176.300 -0.250 0.000 1.020 290 D CA 0.237 54.106 54.000 -0.219 0.000 0.892 290 D CB -0.208 40.461 40.800 -0.218 0.000 0.900 290 D HN 0.267 nan 8.370 nan 0.000 0.531 291 R N -0.184 120.145 120.500 -0.285 0.000 2.572 291 R HA 0.467 4.807 4.340 0.000 0.000 0.370 291 R C -0.248 175.999 176.300 -0.088 0.000 1.005 291 R CA -0.224 55.718 56.100 -0.264 0.000 1.146 291 R CB 0.981 30.858 30.300 -0.704 0.000 1.390 291 R HN 0.174 nan 8.270 nan 0.000 0.553 292 A N 1.403 124.154 122.820 -0.116 0.000 2.330 292 A HA 0.557 4.877 4.320 0.000 0.000 0.327 292 A C -0.798 176.757 177.584 -0.048 0.000 1.155 292 A CA -0.531 51.462 52.037 -0.072 0.000 0.803 292 A CB 1.257 20.164 19.000 -0.156 0.000 1.208 292 A HN 0.108 nan 8.150 nan 0.000 0.477 293 L N 4.886 126.114 121.223 0.007 0.000 2.280 293 L HA 0.643 4.983 4.340 0.000 0.000 0.287 293 L C -0.352 176.504 176.870 -0.023 0.000 1.023 293 L CA -0.251 54.605 54.840 0.028 0.000 0.819 293 L CB 0.808 42.867 42.059 0.001 0.000 1.212 293 L HN 0.683 nan 8.230 nan 0.000 0.420 294 V N 3.137 122.963 119.914 -0.148 0.000 2.994 294 V HA 0.837 4.957 4.120 0.000 0.000 0.318 294 V C -0.692 175.275 176.094 -0.212 0.000 1.085 294 V CA -0.689 61.327 62.300 -0.472 0.000 0.998 294 V CB 1.889 33.139 31.823 -0.953 0.000 1.063 294 V HN 0.736 nan 8.190 nan 0.000 0.447 295 F N -1.310 118.403 119.950 -0.396 0.000 2.769 295 F HA 0.722 5.249 4.527 -0.000 0.000 0.313 295 F C -0.030 175.744 175.800 -0.043 0.000 1.146 295 F CA -0.874 57.009 58.000 -0.196 0.000 0.934 295 F CB 0.594 39.499 39.000 -0.159 0.000 1.283 295 F HN 0.248 nan 8.300 nan 0.000 0.443 296 V N 0.087 120.111 119.914 0.183 0.000 2.302 296 V HA 0.026 4.146 4.120 0.000 0.000 0.243 296 V C 0.226 176.491 176.094 0.286 0.000 1.036 296 V CA 2.042 64.451 62.300 0.182 0.000 1.020 296 V CB -0.533 31.359 31.823 0.115 0.000 0.657 296 V HN 0.916 nan 8.190 nan 0.000 0.453 297 D N -0.918 119.725 120.400 0.405 0.000 2.552 297 D HA 0.481 5.121 4.640 0.000 0.000 0.239 297 D C -0.718 175.757 176.300 0.291 0.000 1.139 297 D CA -0.200 54.018 54.000 0.364 0.000 0.914 297 D CB 2.175 43.137 40.800 0.270 0.000 1.461 297 D HN 0.281 nan 8.370 nan 0.000 0.462 298 S N -1.308 114.470 115.700 0.130 0.000 2.671 298 S HA 0.291 4.761 4.470 0.000 0.000 0.299 298 S C 1.329 175.800 174.600 -0.214 0.000 1.116 298 S CA -0.631 57.497 58.200 -0.120 0.000 0.912 298 S CB 1.162 64.184 63.200 -0.296 0.000 1.130 298 S HN 0.709 nan 8.310 nan 0.000 0.501 299 H N -0.020 118.854 119.070 -0.327 0.000 2.492 299 H HA -0.108 4.448 4.556 0.000 0.000 0.296 299 H C 0.558 175.483 175.328 -0.672 0.000 1.095 299 H CA 1.858 57.435 56.048 -0.785 0.000 1.281 299 H CB -0.380 28.627 29.762 -1.260 0.000 1.374 299 H HN 0.615 nan 8.280 nan 0.000 0.545 300 D N 1.456 121.314 120.400 -0.903 0.000 2.154 300 D HA -0.128 4.512 4.640 0.000 0.000 0.211 300 D C 1.966 178.175 176.300 -0.152 0.000 0.977 300 D CA 1.452 55.144 54.000 -0.513 0.000 0.869 300 D CB -0.261 40.303 40.800 -0.394 0.000 1.022 300 D HN 0.583 nan 8.370 nan 0.000 0.461 301 N N 0.783 119.465 118.700 -0.031 0.000 2.521 301 N HA -0.130 4.610 4.740 0.000 0.000 0.188 301 N C 1.241 176.806 175.510 0.092 0.000 1.146 301 N CA 0.495 53.597 53.050 0.087 0.000 0.893 301 N CB -0.671 37.932 38.487 0.193 0.000 0.975 301 N HN 0.385 nan 8.380 nan 0.000 0.451 302 Q N 0.493 120.313 119.800 0.033 0.000 2.472 302 Q HA 0.009 4.349 4.340 0.000 0.000 0.208 302 Q C 0.731 176.862 176.000 0.218 0.000 0.958 302 Q CA 0.451 56.320 55.803 0.109 0.000 0.932 302 Q CB -0.056 28.726 28.738 0.074 0.000 1.007 302 Q HN 0.560 nan 8.270 nan 0.000 0.508 303 R N -0.995 119.575 120.500 0.115 0.000 2.600 303 R HA 0.414 4.754 4.340 0.000 0.000 0.392 303 R C 0.601 177.023 176.300 0.204 0.000 1.032 303 R CA 0.019 56.232 56.100 0.188 0.000 1.139 303 R CB 0.411 30.652 30.300 -0.097 0.000 1.400 303 R HN 0.175 nan 8.270 nan 0.000 0.566 304 G N 1.285 110.182 108.800 0.163 0.000 2.168 304 G HA2 -0.299 3.661 3.960 0.000 0.000 0.257 304 G HA3 -0.299 3.661 3.960 0.000 0.000 0.257 304 G C 0.362 175.292 174.900 0.050 0.000 0.997 304 G CA 0.497 45.666 45.100 0.114 0.000 0.708 304 G HN 0.568 nan 8.290 nan 0.000 0.520 305 H N 0.046 119.163 119.070 0.079 0.000 2.551 305 H HA 0.370 4.926 4.556 0.000 0.000 0.271 305 H C 1.448 176.787 175.328 0.017 0.000 0.984 305 H CA 1.201 57.304 56.048 0.093 0.000 1.164 305 H CB 0.737 30.637 29.762 0.231 0.000 1.437 305 H HN 0.607 nan 8.280 nan 0.000 0.550 306 G N -0.638 108.208 108.800 0.077 0.000 2.949 306 G HA2 0.522 4.482 3.960 0.000 0.000 0.285 306 G HA3 0.522 4.482 3.960 0.000 0.000 0.285 306 G C -0.977 173.899 174.900 -0.040 0.000 1.395 306 G CA -0.222 44.866 45.100 -0.020 0.000 0.901 306 G HN 0.246 nan 8.290 nan 0.000 0.519 307 A N -1.517 121.216 122.820 -0.146 0.000 2.445 307 A HA 0.629 4.949 4.320 0.000 0.000 0.242 307 A C 1.305 178.929 177.584 0.067 0.000 1.075 307 A CA 1.370 53.356 52.037 -0.084 0.000 0.777 307 A CB 0.212 19.101 19.000 -0.185 0.000 1.013 307 A HN 2.530 nan 8.150 nan 0.000 0.493 308 G N 0.277 109.126 108.800 0.082 0.000 3.180 308 G HA2 0.349 4.309 3.960 0.000 0.000 0.197 308 G HA3 0.349 4.309 3.960 0.000 0.000 0.197 308 G C 1.631 176.600 174.900 0.115 0.000 1.149 308 G CA 0.882 46.058 45.100 0.126 0.000 0.847 308 G HN 2.796 nan 8.290 nan 0.000 0.469 309 G N 0.576 109.439 108.800 0.104 0.000 2.556 309 G HA2 0.115 4.075 3.960 0.000 0.000 0.283 309 G HA3 0.115 4.075 3.960 0.000 0.000 0.283 309 G C 1.557 176.544 174.900 0.145 0.000 1.177 309 G CA 2.530 47.698 45.100 0.112 0.000 0.978 309 G HN 2.024 nan 8.290 nan 0.000 0.554 310 A N -0.375 122.560 122.820 0.192 0.000 1.969 310 A HA 0.227 4.547 4.320 0.000 0.000 0.218 310 A C 2.782 180.518 177.584 0.252 0.000 1.169 310 A CA 3.224 55.423 52.037 0.271 0.000 0.635 310 A CB -0.788 18.422 19.000 0.350 0.000 0.810 310 A HN 2.155 nan 8.150 nan 0.000 0.445 311 S N -0.368 115.441 115.700 0.181 0.000 2.453 311 S HA 0.039 4.509 4.470 0.000 0.000 0.231 311 S C 0.842 175.341 174.600 -0.168 0.000 1.005 311 S CA 0.010 58.084 58.200 -0.210 0.000 0.949 311 S CB -0.544 62.607 63.200 -0.081 0.000 0.774 311 S HN 0.271 nan 8.310 nan 0.000 0.510 312 I N 2.785 123.353 120.570 -0.003 0.000 2.845 312 I HA 0.075 4.245 4.170 0.000 0.000 0.296 312 I C 0.350 176.485 176.117 0.030 0.000 1.216 312 I CA 0.028 61.354 61.300 0.043 0.000 1.438 312 I CB -0.488 37.580 38.000 0.113 0.000 1.342 312 I HN 0.340 nan 8.210 nan 0.000 0.577 313 L N 6.658 127.925 121.223 0.074 0.000 2.322 313 L HA 0.529 4.869 4.340 0.000 0.000 0.279 313 L C 0.541 177.524 176.870 0.188 0.000 1.036 313 L CA -0.301 54.620 54.840 0.135 0.000 0.807 313 L CB 1.733 43.904 42.059 0.186 0.000 1.226 313 L HN 0.797 nan 8.230 nan 0.000 0.433 314 T N -2.110 112.410 114.554 -0.057 0.000 2.696 314 T HA 0.333 4.683 4.350 0.000 0.000 0.291 314 T C 0.746 174.894 174.700 -0.920 0.000 1.095 314 T CA -0.599 61.169 62.100 -0.554 0.000 1.026 314 T CB 0.671 69.370 68.868 -0.281 0.000 1.390 314 T HN 0.429 nan 8.240 nan 0.000 0.513 315 F N -0.975 118.425 119.950 -0.918 0.000 2.250 315 F HA 0.151 4.678 4.527 0.000 0.000 0.301 315 F C 1.758 177.464 175.800 -0.156 0.000 1.077 315 F CA 0.166 57.859 58.000 -0.511 0.000 1.348 315 F CB -1.011 37.724 39.000 -0.442 0.000 1.040 315 F HN 0.553 nan 8.300 nan 0.000 0.509 316 W N 1.644 122.537 121.300 -0.678 0.000 2.350 316 W HA -0.133 4.528 4.660 0.001 0.000 0.289 316 W C 0.777 177.240 176.519 -0.094 0.000 1.215 316 W CA 0.995 58.125 57.345 -0.359 0.000 1.236 316 W CB -0.279 28.895 29.460 -0.478 0.000 1.130 316 W HN 0.001 nan 8.180 nan 0.000 0.541 317 D N 0.045 120.521 120.400 0.127 0.000 3.179 317 D HA 0.261 4.901 4.640 0.000 0.000 0.267 317 D C 1.460 177.899 176.300 0.232 0.000 1.348 317 D CA 0.339 54.428 54.000 0.148 0.000 0.897 317 D CB 0.070 40.933 40.800 0.104 0.000 1.062 317 D HN 0.024 nan 8.370 nan 0.000 0.494 318 A N 1.575 124.564 122.820 0.282 0.000 1.883 318 A HA -0.353 3.967 4.320 0.000 0.000 0.222 318 A C 2.191 179.987 177.584 0.353 0.000 1.339 318 A CA 1.994 54.269 52.037 0.396 0.000 0.692 318 A CB -0.531 18.589 19.000 0.200 0.000 0.845 318 A HN 0.361 nan 8.150 nan 0.000 0.467 319 R N -0.675 119.949 120.500 0.208 0.000 2.094 319 R HA -0.124 4.216 4.340 0.000 0.000 0.239 319 R C 2.181 178.578 176.300 0.162 0.000 1.137 319 R CA 2.043 58.245 56.100 0.170 0.000 0.943 319 R CB -0.436 29.928 30.300 0.107 0.000 0.850 319 R HN 0.581 nan 8.270 nan 0.000 0.433 320 L N -0.753 120.546 121.223 0.126 0.000 2.156 320 L HA -0.154 4.186 4.340 0.000 0.000 0.208 320 L C 2.279 179.199 176.870 0.084 0.000 1.095 320 L CA 0.835 55.705 54.840 0.049 0.000 0.770 320 L CB -0.484 41.578 42.059 0.005 0.000 0.914 320 L HN 0.308 nan 8.230 nan 0.000 0.439 321 Y N 1.293 121.635 120.300 0.068 0.000 2.145 321 Y HA -0.245 4.305 4.550 0.000 0.000 0.286 321 Y C 2.540 178.512 175.900 0.120 0.000 1.145 321 Y CA 1.523 59.680 58.100 0.096 0.000 1.148 321 Y CB -0.087 38.481 38.460 0.180 0.000 0.981 321 Y HN -0.017 nan 8.280 nan 0.000 0.507 322 K N -0.517 120.020 120.400 0.227 0.000 2.097 322 K HA -0.229 4.091 4.320 0.000 0.000 0.206 322 K C 2.281 178.864 176.600 -0.027 0.000 1.049 322 K CA 1.834 58.247 56.287 0.211 0.000 0.933 322 K CB -0.261 32.502 32.500 0.439 0.000 0.717 322 K HN 0.394 nan 8.250 nan 0.000 0.442 323 M N 0.146 119.619 119.600 -0.212 0.000 2.132 323 M HA -0.156 4.324 4.480 0.000 0.000 0.263 323 M C 2.228 178.282 176.300 -0.410 0.000 1.065 323 M CA 1.463 56.382 55.300 -0.635 0.000 1.122 323 M CB -0.093 32.245 32.600 -0.436 0.000 1.365 323 M HN 0.219 nan 8.290 nan 0.000 0.411 324 A N -0.588 122.055 122.820 -0.295 0.000 1.877 324 A HA -0.130 4.190 4.320 0.000 0.000 0.216 324 A C 2.022 179.507 177.584 -0.165 0.000 1.186 324 A CA 1.765 53.647 52.037 -0.258 0.000 0.620 324 A CB -1.063 17.809 19.000 -0.214 0.000 0.822 324 A HN 0.353 nan 8.150 nan 0.000 0.443 325 V N -0.013 119.754 119.914 -0.245 0.000 2.407 325 V HA -0.170 3.950 4.120 0.000 0.000 0.248 325 V C 2.783 178.852 176.094 -0.043 0.000 1.055 325 V CA 1.863 64.055 62.300 -0.179 0.000 1.049 325 V CB -1.422 30.220 31.823 -0.302 0.000 0.662 325 V HN 0.626 nan 8.190 nan 0.000 0.455 326 G N -0.855 107.926 108.800 -0.032 0.000 2.418 326 G HA2 -0.314 3.646 3.960 0.000 0.000 0.217 326 G HA3 -0.314 3.646 3.960 0.000 0.000 0.217 326 G C 1.566 176.548 174.900 0.136 0.000 1.158 326 G CA 0.989 46.129 45.100 0.067 0.000 0.771 326 G HN 0.494 nan 8.290 nan 0.000 0.545 327 F N 0.867 120.811 119.950 -0.010 0.000 2.134 327 F HA 0.027 4.554 4.527 0.000 0.000 0.299 327 F C 2.620 178.488 175.800 0.113 0.000 1.097 327 F CA 1.969 59.982 58.000 0.023 0.000 1.264 327 F CB -0.099 38.621 39.000 -0.468 0.000 1.001 327 F HN 0.155 nan 8.300 nan 0.000 0.479 328 M N 0.005 119.714 119.600 0.181 0.000 2.065 328 M HA -0.226 4.254 4.480 0.000 0.000 0.259 328 M C 2.007 178.378 176.300 0.119 0.000 1.069 328 M CA 1.979 57.419 55.300 0.234 0.000 1.110 328 M CB -0.486 32.254 32.600 0.235 0.000 1.328 328 M HN 0.293 nan 8.290 nan 0.000 0.405 329 L N 0.019 121.273 121.223 0.052 0.000 2.201 329 L HA -0.113 4.227 4.340 0.000 0.000 0.212 329 L C 2.610 179.529 176.870 0.083 0.000 1.105 329 L CA 0.879 55.736 54.840 0.029 0.000 0.775 329 L CB -0.757 41.299 42.059 -0.005 0.000 0.913 329 L HN 0.442 nan 8.230 nan 0.000 0.440 330 A N -2.010 120.842 122.820 0.054 0.000 1.975 330 A HA -0.086 4.234 4.320 0.000 0.000 0.215 330 A C 1.225 179.012 177.584 0.339 0.000 1.170 330 A CA 0.252 52.377 52.037 0.147 0.000 0.656 330 A CB -0.376 18.566 19.000 -0.096 0.000 0.821 330 A HN 0.296 nan 8.150 nan 0.000 0.449 331 H N 0.972 120.099 119.070 0.095 0.000 2.683 331 H HA 0.154 4.710 4.556 0.000 0.000 0.339 331 H C -1.694 173.708 175.328 0.123 0.000 1.081 331 H CA -1.285 54.781 56.048 0.030 0.000 1.432 331 H CB 1.414 31.011 29.762 -0.275 0.000 1.462 331 H HN 0.109 nan 8.280 nan 0.000 0.557 332 P HA -0.140 nan 4.420 nan 0.000 0.230 332 P C 0.190 177.586 177.300 0.161 0.000 1.158 332 P CA 0.594 63.704 63.100 0.018 0.000 0.769 332 P CB -0.209 31.448 31.700 -0.071 0.000 0.807 333 Y N 2.105 122.605 120.300 0.333 0.000 2.442 333 Y HA 0.348 4.898 4.550 0.000 0.000 0.330 333 Y C 1.328 177.297 175.900 0.114 0.000 1.129 333 Y CA 1.144 59.386 58.100 0.237 0.000 1.365 333 Y CB -0.126 38.502 38.460 0.279 0.000 1.233 333 Y HN 0.282 nan 8.280 nan 0.000 0.529 334 G N 4.522 112.907 108.800 -0.692 0.000 2.740 334 G HA2 -0.340 3.620 3.960 0.000 0.000 0.250 334 G HA3 -0.340 3.620 3.960 0.000 0.000 0.250 334 G C -1.227 173.582 174.900 -0.152 0.000 1.358 334 G CA -0.081 44.714 45.100 -0.508 0.000 0.897 334 G HN 0.907 nan 8.290 nan 0.000 0.567 335 F N 1.980 121.789 119.950 -0.235 0.000 2.404 335 F HA 0.618 5.145 4.527 -0.000 0.000 0.354 335 F C 1.161 176.861 175.800 -0.168 0.000 1.122 335 F CA 0.047 57.942 58.000 -0.174 0.000 1.080 335 F CB 1.448 40.358 39.000 -0.151 0.000 1.131 335 F HN 0.800 nan 8.300 nan 0.000 0.471 336 T N 3.973 118.097 114.554 -0.715 0.000 2.845 336 T HA 0.432 4.782 4.350 0.000 0.000 0.288 336 T C -0.369 174.072 174.700 -0.431 0.000 0.980 336 T CA -0.897 60.930 62.100 -0.455 0.000 1.071 336 T CB 1.412 70.078 68.868 -0.337 0.000 0.941 336 T HN 0.781 nan 8.240 nan 0.000 0.487 337 R N 2.457 122.855 120.500 -0.169 0.000 2.393 337 R HA 0.586 4.926 4.340 0.000 0.000 0.315 337 R C -1.388 174.920 176.300 0.013 0.000 0.952 337 R CA -0.694 55.362 56.100 -0.074 0.000 0.842 337 R CB 1.333 31.598 30.300 -0.058 0.000 1.163 337 R HN 0.606 nan 8.270 nan 0.000 0.450 338 V N 5.473 125.412 119.914 0.042 0.000 2.567 338 V HA 0.309 4.429 4.120 0.000 0.000 0.289 338 V C 0.263 176.424 176.094 0.112 0.000 1.049 338 V CA -0.609 61.747 62.300 0.095 0.000 0.969 338 V CB 1.497 33.417 31.823 0.161 0.000 0.995 338 V HN 0.793 nan 8.190 nan 0.000 0.471 339 M N 3.834 123.515 119.600 0.136 0.000 2.367 339 M HA 0.509 4.989 4.480 0.000 0.000 0.339 339 M C -0.206 176.135 176.300 0.069 0.000 1.177 339 M CA 0.572 55.947 55.300 0.123 0.000 1.068 339 M CB 1.597 34.298 32.600 0.170 0.000 1.602 339 M HN 0.595 nan 8.290 nan 0.000 0.457 340 S N 2.498 118.206 115.700 0.013 0.000 2.789 340 S HA 0.762 5.232 4.470 0.000 0.000 0.286 340 S C -1.224 173.454 174.600 0.130 0.000 1.153 340 S CA -0.603 57.615 58.200 0.030 0.000 1.084 340 S CB 0.434 63.551 63.200 -0.139 0.000 1.036 340 S HN 0.857 nan 8.310 nan 0.000 0.484 341 S N 3.220 118.988 115.700 0.113 0.000 2.823 341 S HA 0.849 5.319 4.470 0.000 0.000 0.316 341 S C -1.125 173.589 174.600 0.190 0.000 1.116 341 S CA -0.841 57.452 58.200 0.154 0.000 0.911 341 S CB 0.558 63.778 63.200 0.034 0.000 1.276 341 S HN 0.768 nan 8.310 nan 0.000 0.565 342 Y N -1.014 119.379 120.300 0.155 0.000 2.562 342 Y HA 0.785 5.335 4.550 -0.000 0.000 0.343 342 Y C -0.408 175.491 175.900 -0.002 0.000 1.025 342 Y CA -1.504 56.556 58.100 -0.067 0.000 1.082 342 Y CB 0.803 39.052 38.460 -0.352 0.000 1.264 342 Y HN 0.481 nan 8.280 nan 0.000 0.478 343 R N 1.404 121.978 120.500 0.123 0.000 2.357 343 R HA 0.409 4.749 4.340 0.000 0.000 0.296 343 R C -1.475 175.137 176.300 0.520 0.000 1.052 343 R CA -0.368 55.852 56.100 0.199 0.000 0.988 343 R CB 0.834 31.140 30.300 0.010 0.000 1.025 343 R HN 0.944 nan 8.270 nan 0.000 0.469 344 W N 2.465 124.017 121.300 0.421 0.000 2.962 344 W HA 0.515 5.174 4.660 -0.000 0.000 0.341 344 W C -2.534 174.148 176.519 0.272 0.000 1.155 344 W CA -2.703 54.819 57.345 0.296 0.000 1.165 344 W CB 0.458 30.079 29.460 0.269 0.000 1.435 344 W HN 0.313 nan 8.180 nan 0.000 0.546 345 P HA 0.137 nan 4.420 nan 0.000 0.263 345 P C -0.310 176.899 177.300 -0.152 0.000 1.601 345 P CA 0.007 63.100 63.100 -0.013 0.000 1.161 345 P CB 0.293 32.019 31.700 0.043 0.000 1.730 346 R N 2.468 122.660 120.500 -0.513 0.000 2.484 346 R HA 0.054 4.394 4.340 0.000 0.000 0.293 346 R C 0.299 176.343 176.300 -0.427 0.000 1.023 346 R CA 0.313 56.045 56.100 -0.613 0.000 1.037 346 R CB 0.209 29.867 30.300 -1.069 0.000 0.951 346 R HN 0.398 nan 8.270 nan 0.000 0.418 347 Q N 3.803 123.382 119.800 -0.369 0.000 2.464 347 Q HA 0.245 4.585 4.340 0.000 0.000 0.256 347 Q C -1.534 174.321 176.000 -0.241 0.000 1.020 347 Q CA -0.285 55.397 55.803 -0.203 0.000 0.716 347 Q CB 0.509 29.220 28.738 -0.045 0.000 1.230 347 Q HN 0.323 nan 8.270 nan 0.000 0.494 348 F N 1.872 121.806 119.950 -0.026 0.000 2.412 348 F HA 0.413 4.939 4.527 -0.000 0.000 0.348 348 F C 0.382 176.187 175.800 0.008 0.000 1.102 348 F CA 0.106 58.099 58.000 -0.012 0.000 1.196 348 F CB 1.117 40.089 39.000 -0.046 0.000 1.144 348 F HN 0.350 nan 8.300 nan 0.000 0.541 349 Q N 2.965 122.903 119.800 0.230 0.000 2.309 349 Q HA 0.230 4.570 4.340 0.000 0.000 0.254 349 Q C -0.698 175.380 176.000 0.129 0.000 0.938 349 Q CA -0.747 55.141 55.803 0.141 0.000 0.789 349 Q CB 1.533 30.333 28.738 0.102 0.000 1.313 349 Q HN 0.655 nan 8.270 nan 0.000 0.438 350 N N 1.193 119.950 118.700 0.095 0.000 2.776 350 N HA -0.210 4.530 4.740 0.000 0.000 0.249 350 N C 0.574 176.129 175.510 0.075 0.000 1.111 350 N CA 1.483 54.573 53.050 0.066 0.000 0.711 350 N CB -1.029 37.492 38.487 0.057 0.000 1.065 350 N HN 1.143 nan 8.380 nan 0.000 0.556 351 G N -0.691 108.164 108.800 0.093 0.000 2.184 351 G HA2 -0.368 3.592 3.960 0.000 0.000 0.264 351 G HA3 -0.368 3.592 3.960 0.000 0.000 0.264 351 G C -0.073 174.963 174.900 0.227 0.000 0.975 351 G CA 0.827 45.969 45.100 0.070 0.000 0.642 351 G HN 0.980 nan 8.290 nan 0.000 0.536 352 N N -0.327 118.550 118.700 0.295 0.000 2.314 352 N HA 0.507 5.247 4.740 0.000 0.000 0.304 352 N C -1.186 174.469 175.510 0.241 0.000 1.073 352 N CA -0.671 52.550 53.050 0.285 0.000 0.822 352 N CB 1.953 40.529 38.487 0.148 0.000 1.280 352 N HN -0.005 nan 8.380 nan 0.000 0.489 353 D N 1.822 122.265 120.400 0.071 0.000 2.365 353 D HA 0.042 4.683 4.640 0.000 0.000 0.237 353 D C 1.174 177.489 176.300 0.024 0.000 1.190 353 D CA -0.800 53.054 54.000 -0.243 0.000 0.867 353 D CB 1.122 41.683 40.800 -0.399 0.000 1.050 353 D HN 0.478 nan 8.370 nan 0.000 0.491 354 V N 1.831 121.780 119.914 0.058 0.000 3.141 354 V HA 0.038 4.158 4.120 0.000 0.000 0.265 354 V C 0.793 177.086 176.094 0.332 0.000 1.126 354 V CA 0.758 63.178 62.300 0.201 0.000 1.141 354 V CB -0.502 31.430 31.823 0.182 0.000 0.743 354 V HN 0.361 nan 8.190 nan 0.000 0.492 355 N N 1.767 120.577 118.700 0.185 0.000 2.321 355 N HA 0.087 4.827 4.740 0.000 0.000 0.242 355 N C 0.785 176.270 175.510 -0.043 0.000 1.141 355 N CA 0.708 53.775 53.050 0.028 0.000 0.864 355 N CB 0.285 38.807 38.487 0.058 0.000 1.100 355 N HN 0.802 nan 8.380 nan 0.000 0.510 356 D N -0.696 119.813 120.400 0.181 0.000 2.348 356 D HA -0.131 4.509 4.640 0.000 0.000 0.216 356 D C 1.663 178.204 176.300 0.401 0.000 0.970 356 D CA 0.281 54.411 54.000 0.216 0.000 0.889 356 D CB -0.423 40.609 40.800 0.387 0.000 0.912 356 D HN 0.467 nan 8.370 nan 0.000 0.524 357 W N 0.961 122.532 121.300 0.451 0.000 2.640 357 W HA 0.249 4.909 4.660 0.000 0.000 0.268 357 W C -0.145 176.524 176.519 0.250 0.000 1.263 357 W CA -0.551 57.049 57.345 0.426 0.000 1.344 357 W CB -0.844 28.838 29.460 0.371 0.000 1.093 357 W HN -0.306 nan 8.180 nan 0.000 0.603 358 V N 3.526 122.941 119.914 -0.832 0.000 2.678 358 V HA 0.052 4.172 4.120 0.000 0.000 0.304 358 V C 1.477 177.561 176.094 -0.017 0.000 1.086 358 V CA 1.138 63.007 62.300 -0.719 0.000 1.246 358 V CB -0.618 30.858 31.823 -0.579 0.000 0.861 358 V HN 0.194 nan 8.190 nan 0.000 0.491 359 G N 6.858 115.657 108.800 -0.002 0.000 2.535 359 G HA2 0.477 4.437 3.960 0.000 0.000 0.282 359 G HA3 0.477 4.437 3.960 0.000 0.000 0.282 359 G C -2.306 172.375 174.900 -0.365 0.000 1.350 359 G CA -0.982 44.118 45.100 -0.000 0.000 1.039 359 G HN 0.651 nan 8.290 nan 0.000 0.509 360 P HA 0.187 nan 4.420 nan 0.000 0.270 360 P C -2.655 174.144 177.300 -0.836 0.000 1.223 360 P CA -1.032 61.266 63.100 -1.336 0.000 0.785 360 P CB -0.134 31.104 31.700 -0.770 0.000 0.923 361 P HA 0.049 nan 4.420 nan 0.000 0.262 361 P C -0.377 176.731 177.300 -0.319 0.000 1.182 361 P CA 0.738 63.486 63.100 -0.587 0.000 0.761 361 P CB -0.262 30.956 31.700 -0.805 0.000 0.795 362 N N 0.745 119.346 118.700 -0.165 0.000 2.708 362 N HA 0.328 5.068 4.740 0.000 0.000 0.257 362 N C -1.559 173.948 175.510 -0.006 0.000 1.373 362 N CA -1.036 51.977 53.050 -0.061 0.000 0.843 362 N CB 1.020 39.495 38.487 -0.020 0.000 1.503 362 N HN 0.066 nan 8.380 nan 0.000 0.504 363 N N 0.564 119.275 118.700 0.019 0.000 2.626 363 N HA 0.351 5.092 4.740 0.000 0.000 0.242 363 N C -1.043 174.508 175.510 0.069 0.000 1.005 363 N CA -0.742 52.325 53.050 0.028 0.000 0.905 363 N CB 0.457 38.953 38.487 0.013 0.000 1.128 363 N HN 0.540 nan 8.380 nan 0.000 0.512 364 N N 1.856 120.613 118.700 0.096 0.000 2.735 364 N HA -0.215 4.526 4.740 0.000 0.000 0.248 364 N C 0.890 176.602 175.510 0.337 0.000 1.083 364 N CA 1.298 54.446 53.050 0.164 0.000 0.703 364 N CB -1.114 37.431 38.487 0.096 0.000 1.005 364 N HN 0.986 nan 8.380 nan 0.000 0.550 365 G N -2.385 106.642 108.800 0.378 0.000 2.234 365 G HA2 -0.315 3.645 3.960 0.000 0.000 0.235 365 G HA3 -0.315 3.645 3.960 0.000 0.000 0.235 365 G C -0.014 174.909 174.900 0.037 0.000 0.997 365 G CA 0.152 45.366 45.100 0.190 0.000 0.623 365 G HN 0.440 nan 8.290 nan 0.000 0.514 366 V N 3.281 123.225 119.914 0.051 0.000 2.389 366 V HA 0.389 4.509 4.120 0.000 0.000 0.264 366 V C 1.298 177.383 176.094 -0.015 0.000 1.049 366 V CA -0.582 61.721 62.300 0.004 0.000 0.932 366 V CB 0.948 32.779 31.823 0.014 0.000 1.011 366 V HN 0.360 nan 8.190 nan 0.000 0.475 367 I N 5.193 125.737 120.570 -0.044 0.000 2.826 367 I HA -0.043 4.127 4.170 0.000 0.000 0.295 367 I C 0.985 177.110 176.117 0.014 0.000 1.213 367 I CA 0.453 61.734 61.300 -0.032 0.000 1.436 367 I CB 0.079 38.059 38.000 -0.034 0.000 1.348 367 I HN 0.569 nan 8.210 nan 0.000 0.570 368 K N 6.420 126.849 120.400 0.049 0.000 2.326 368 K HA 0.072 4.392 4.320 0.000 0.000 0.275 368 K C 0.290 176.982 176.600 0.153 0.000 1.018 368 K CA -0.545 55.794 56.287 0.087 0.000 0.962 368 K CB 0.521 33.060 32.500 0.064 0.000 0.953 368 K HN 0.489 nan 8.250 nan 0.000 0.475 369 E N 1.615 121.832 120.200 0.028 0.000 2.390 369 E HA 0.027 4.377 4.350 0.000 0.000 0.261 369 E C -0.440 176.047 176.600 -0.188 0.000 1.076 369 E CA -0.394 55.941 56.400 -0.108 0.000 0.905 369 E CB 0.525 30.170 29.700 -0.092 0.000 0.984 369 E HN 0.088 nan 8.360 nan 0.000 0.427 370 V N 3.036 122.615 119.914 -0.560 0.000 2.405 370 V HA 0.111 4.231 4.120 0.000 0.000 0.264 370 V C 0.582 176.472 176.094 -0.339 0.000 1.048 370 V CA -0.159 61.682 62.300 -0.764 0.000 0.966 370 V CB 0.214 31.151 31.823 -1.477 0.000 1.015 370 V HN 0.797 nan 8.190 nan 0.000 0.477 371 T N 4.164 118.629 114.554 -0.149 0.000 2.909 371 T HA 0.654 5.004 4.350 0.000 0.000 0.286 371 T C -0.436 174.229 174.700 -0.058 0.000 1.002 371 T CA -0.755 61.300 62.100 -0.075 0.000 1.074 371 T CB 1.462 70.318 68.868 -0.019 0.000 0.984 371 T HN 0.231 nan 8.240 nan 0.000 0.495 372 I N 3.232 123.777 120.570 -0.042 0.000 2.339 372 I HA 0.336 4.506 4.170 0.000 0.000 0.290 372 I C 0.273 176.385 176.117 -0.007 0.000 0.994 372 I CA -0.942 60.342 61.300 -0.027 0.000 1.191 372 I CB 1.017 39.003 38.000 -0.023 0.000 1.343 372 I HN 0.691 nan 8.210 nan 0.000 0.458 373 N N 8.502 127.202 118.700 -0.000 0.000 2.424 373 N HA 0.232 4.972 4.740 0.000 0.000 0.257 373 N C -1.401 174.115 175.510 0.009 0.000 1.250 373 N CA -1.248 51.806 53.050 0.006 0.000 0.946 373 N CB 0.605 39.098 38.487 0.010 0.000 1.175 373 N HN 0.349 nan 8.380 nan 0.000 0.477 374 P HA -0.137 nan 4.420 nan 0.000 0.220 374 P C 0.123 177.434 177.300 0.018 0.000 1.144 374 P CA 1.389 64.498 63.100 0.014 0.000 0.800 374 P CB 0.162 31.869 31.700 0.012 0.000 0.772 375 D N -1.363 119.046 120.400 0.016 0.000 2.395 375 D HA -0.000 4.640 4.640 0.000 0.000 0.226 375 D C 0.533 176.850 176.300 0.028 0.000 1.146 375 D CA 0.817 54.829 54.000 0.020 0.000 0.830 375 D CB -0.658 40.148 40.800 0.011 0.000 0.958 375 D HN 0.234 nan 8.370 nan 0.000 0.501 376 T N -3.248 111.320 114.554 0.025 0.000 6.412 376 T HA -0.277 4.073 4.350 0.000 0.000 0.279 376 T C 0.689 175.378 174.700 -0.018 0.000 2.177 376 T CA 1.625 63.733 62.100 0.014 0.000 3.599 376 T CB -2.927 65.976 68.868 0.057 0.000 1.259 376 T HN 0.506 nan 8.240 nan 0.000 1.146 377 T N -0.923 113.635 114.554 0.007 0.000 2.732 377 T HA 0.631 4.981 4.350 0.000 0.000 0.287 377 T C 0.834 175.544 174.700 0.016 0.000 0.993 377 T CA -0.232 61.882 62.100 0.024 0.000 0.966 377 T CB 1.177 70.067 68.868 0.036 0.000 1.047 377 T HN 0.651 nan 8.240 nan 0.000 0.527 378 c N 0.140 118.771 118.600 0.052 0.000 2.470 378 c HA 0.915 5.485 4.570 0.000 0.000 0.341 378 c C 1.188 175.327 174.090 0.082 0.000 1.190 378 c CA -0.386 55.978 56.329 0.058 0.000 1.904 378 c CB 0.968 43.540 42.510 0.103 0.000 2.354 378 c HN 1.213 nan 8.230 nan 0.000 0.509 379 G N 0.288 109.139 108.800 0.084 0.000 3.016 379 G HA2 0.526 4.486 3.960 0.000 0.000 0.270 379 G HA3 0.526 4.486 3.960 0.000 0.000 0.270 379 G C -0.197 174.789 174.900 0.144 0.000 1.352 379 G CA -0.209 44.939 45.100 0.080 0.000 1.060 379 G HN 0.743 nan 8.290 nan 0.000 0.538 380 N N 0.071 118.811 118.700 0.066 0.000 2.782 380 N HA -0.142 4.598 4.740 0.000 0.000 0.251 380 N C -0.054 175.347 175.510 -0.181 0.000 1.101 380 N CA 1.275 54.334 53.050 0.015 0.000 0.764 380 N CB -0.690 37.888 38.487 0.153 0.000 1.122 380 N HN 0.710 nan 8.380 nan 0.000 0.561 381 D N -3.662 116.666 120.400 -0.121 0.000 3.099 381 D HA -0.220 4.420 4.640 0.000 0.000 0.213 381 D C -0.566 175.591 176.300 -0.238 0.000 1.121 381 D CA 0.991 54.882 54.000 -0.183 0.000 0.951 381 D CB -1.485 39.179 40.800 -0.226 0.000 1.102 381 D HN 0.509 nan 8.370 nan 0.000 0.423 382 W N 0.501 121.782 121.300 -0.032 0.000 2.331 382 W HA 0.375 5.036 4.660 0.000 0.000 0.306 382 W C 1.720 178.228 176.519 -0.019 0.000 1.162 382 W CA -0.930 56.413 57.345 -0.004 0.000 1.232 382 W CB 0.828 30.235 29.460 -0.089 0.000 1.235 382 W HN -0.272 nan 8.180 nan 0.000 0.479 383 V N 2.234 122.214 119.914 0.110 0.000 2.307 383 V HA -0.268 3.852 4.120 0.000 0.000 0.245 383 V C 1.268 177.424 176.094 0.104 0.000 1.045 383 V CA 0.663 62.921 62.300 -0.070 0.000 1.024 383 V CB -0.970 30.502 31.823 -0.585 0.000 0.651 383 V HN 0.854 nan 8.190 nan 0.000 0.449 384 c N 0.981 119.690 118.600 0.182 0.000 4.067 384 c HA -0.150 4.420 4.570 0.000 0.000 0.305 384 c C 1.662 175.662 174.090 -0.150 0.000 1.305 384 c CA 0.475 56.903 56.329 0.166 0.000 2.111 384 c CB -2.550 40.026 42.510 0.111 0.000 1.339 384 c HN 0.691 nan 8.230 nan 0.000 0.668 385 E N 0.478 120.466 120.200 -0.353 0.000 2.160 385 E HA -0.193 4.157 4.350 0.000 0.000 0.195 385 E C 1.953 178.311 176.600 -0.403 0.000 0.991 385 E CA 1.694 57.504 56.400 -0.984 0.000 0.810 385 E CB -0.153 29.132 29.700 -0.693 0.000 0.742 385 E HN 0.971 nan 8.360 nan 0.000 0.466 386 H N -0.113 118.864 119.070 -0.156 0.000 2.543 386 H HA 0.071 4.627 4.556 0.000 0.000 0.286 386 H C 1.328 176.768 175.328 0.185 0.000 1.037 386 H CA 0.932 57.023 56.048 0.072 0.000 1.250 386 H CB -0.039 29.692 29.762 -0.051 0.000 1.373 386 H HN 0.090 nan 8.280 nan 0.000 0.580 387 R N -0.643 119.618 120.500 -0.397 0.000 2.312 387 R HA 0.048 4.388 4.340 0.000 0.000 0.205 387 R C -0.183 176.259 176.300 0.236 0.000 0.904 387 R CA -0.426 55.542 56.100 -0.219 0.000 1.052 387 R CB 0.243 30.238 30.300 -0.508 0.000 1.014 387 R HN 0.106 nan 8.270 nan 0.000 0.503 388 W N 1.998 123.326 121.300 0.046 0.000 2.264 388 W HA 0.081 4.741 4.660 -0.000 0.000 0.331 388 W C 1.581 178.175 176.519 0.125 0.000 1.364 388 W CA -0.816 56.583 57.345 0.090 0.000 1.253 388 W CB -0.016 29.520 29.460 0.126 0.000 1.215 388 W HN 0.089 nan 8.180 nan 0.000 0.561 389 R N 1.805 122.478 120.500 0.289 0.000 2.113 389 R HA -0.303 4.037 4.340 0.000 0.000 0.244 389 R C 1.674 178.093 176.300 0.198 0.000 1.142 389 R CA 2.426 58.648 56.100 0.203 0.000 0.953 389 R CB 0.025 30.392 30.300 0.111 0.000 0.860 389 R HN 0.488 nan 8.270 nan 0.000 0.438 390 Q N 0.005 119.931 119.800 0.211 0.000 2.170 390 Q HA -0.070 4.270 4.340 0.000 0.000 0.203 390 Q C 1.968 178.112 176.000 0.241 0.000 0.976 390 Q CA 1.627 57.542 55.803 0.187 0.000 0.858 390 Q CB 0.001 28.876 28.738 0.228 0.000 0.907 390 Q HN 0.476 nan 8.270 nan 0.000 0.433 391 I N -0.398 120.357 120.570 0.308 0.000 2.429 391 I HA -0.120 4.050 4.170 0.000 0.000 0.247 391 I C 2.476 178.728 176.117 0.225 0.000 1.099 391 I CA 0.446 61.895 61.300 0.248 0.000 1.422 391 I CB -0.232 37.913 38.000 0.243 0.000 1.112 391 I HN 0.143 nan 8.210 nan 0.000 0.430 392 R N 1.556 122.235 120.500 0.299 0.000 2.091 392 R HA -0.190 4.150 4.340 0.000 0.000 0.238 392 R C 1.712 178.107 176.300 0.157 0.000 1.136 392 R CA 1.819 58.107 56.100 0.314 0.000 0.959 392 R CB -0.387 30.164 30.300 0.418 0.000 0.856 392 R HN 0.313 nan 8.270 nan 0.000 0.437 393 N N 0.026 118.822 118.700 0.161 0.000 2.396 393 N HA -0.078 4.663 4.740 0.000 0.000 0.180 393 N C 1.475 177.073 175.510 0.146 0.000 1.028 393 N CA 0.904 54.040 53.050 0.144 0.000 0.893 393 N CB -0.041 38.529 38.487 0.138 0.000 0.967 393 N HN 0.218 nan 8.380 nan 0.000 0.440 394 M N -0.305 119.358 119.600 0.106 0.000 2.447 394 M HA 0.079 4.559 4.480 0.000 0.000 0.264 394 M C 1.778 178.105 176.300 0.045 0.000 1.095 394 M CA 0.333 55.676 55.300 0.071 0.000 1.125 394 M CB -0.476 32.142 32.600 0.029 0.000 1.389 394 M HN -0.123 nan 8.290 nan 0.000 0.459 395 V N 0.484 120.371 119.914 -0.046 0.000 2.358 395 V HA -0.235 3.885 4.120 0.000 0.000 0.246 395 V C 2.306 178.286 176.094 -0.191 0.000 1.047 395 V CA 1.468 63.638 62.300 -0.218 0.000 1.035 395 V CB -0.448 31.033 31.823 -0.570 0.000 0.658 395 V HN 0.340 nan 8.190 nan 0.000 0.452 396 I N -0.887 119.608 120.570 -0.126 0.000 2.315 396 I HA -0.226 3.944 4.170 0.000 0.000 0.248 396 I C 2.303 178.327 176.117 -0.155 0.000 1.117 396 I CA 1.580 62.804 61.300 -0.126 0.000 1.404 396 I CB -0.399 37.568 38.000 -0.056 0.000 1.071 396 I HN 0.331 nan 8.210 nan 0.000 0.419 397 F N 1.929 121.739 119.950 -0.233 0.000 2.126 397 F HA -0.246 4.281 4.527 0.000 0.000 0.299 397 F C 2.664 178.340 175.800 -0.206 0.000 1.096 397 F CA 1.694 59.523 58.000 -0.286 0.000 1.255 397 F CB -0.327 38.643 39.000 -0.050 0.000 0.997 397 F HN -0.151 nan 8.300 nan 0.000 0.479 398 R N 0.219 120.816 120.500 0.161 0.000 2.092 398 R HA -0.164 4.176 4.340 0.000 0.000 0.231 398 R C 2.028 178.277 176.300 -0.085 0.000 1.119 398 R CA 1.633 57.774 56.100 0.069 0.000 0.970 398 R CB -0.317 29.991 30.300 0.014 0.000 0.864 398 R HN 0.282 nan 8.270 nan 0.000 0.440 399 N N -0.011 118.608 118.700 -0.135 0.000 2.120 399 N HA -0.135 4.605 4.740 0.000 0.000 0.188 399 N C 1.756 177.164 175.510 -0.169 0.000 1.024 399 N CA 1.317 54.282 53.050 -0.141 0.000 0.852 399 N CB -0.330 38.070 38.487 -0.145 0.000 1.003 399 N HN 0.048 nan 8.380 nan 0.000 0.424 400 V N 1.061 120.814 119.914 -0.269 0.000 2.427 400 V HA -0.126 3.994 4.120 0.000 0.000 0.248 400 V C 2.133 178.070 176.094 -0.261 0.000 1.051 400 V CA 1.497 63.618 62.300 -0.299 0.000 1.048 400 V CB -0.526 30.989 31.823 -0.514 0.000 0.666 400 V HN 0.299 nan 8.190 nan 0.000 0.456 401 V N -1.909 117.817 119.914 -0.314 0.000 3.649 401 V HA 0.223 4.343 4.120 0.000 0.000 0.275 401 V C 0.648 176.684 176.094 -0.096 0.000 1.281 401 V CA -0.150 62.017 62.300 -0.221 0.000 1.143 401 V CB -0.520 31.128 31.823 -0.292 0.000 0.892 401 V HN 0.464 nan 8.190 nan 0.000 0.441 402 D N 1.489 121.838 120.400 -0.085 0.000 2.531 402 D HA 0.375 5.015 4.640 0.000 0.000 0.239 402 D C 1.449 177.734 176.300 -0.025 0.000 1.144 402 D CA 2.146 56.121 54.000 -0.041 0.000 0.869 402 D CB 0.411 41.185 40.800 -0.043 0.000 1.160 402 D HN 0.577 nan 8.370 nan 0.000 0.484 403 G N 3.200 111.997 108.800 -0.005 0.000 2.284 403 G HA2 -0.245 3.715 3.960 0.000 0.000 0.230 403 G HA3 -0.245 3.715 3.960 0.000 0.000 0.230 403 G C 0.169 175.079 174.900 0.016 0.000 1.021 403 G CA -0.041 45.061 45.100 0.003 0.000 0.619 403 G HN 0.590 nan 8.290 nan 0.000 0.510 404 Q N 2.063 121.873 119.800 0.017 0.000 2.352 404 Q HA 0.387 4.727 4.340 0.000 0.000 0.260 404 Q C -1.881 174.161 176.000 0.071 0.000 0.976 404 Q CA -1.084 54.742 55.803 0.037 0.000 0.881 404 Q CB 1.215 29.969 28.738 0.027 0.000 1.235 404 Q HN 0.446 nan 8.270 nan 0.000 0.419 405 P HA 0.114 nan 4.420 nan 0.000 0.274 405 P C -0.743 176.672 177.300 0.192 0.000 1.256 405 P CA -0.425 62.748 63.100 0.123 0.000 0.795 405 P CB 0.488 32.252 31.700 0.105 0.000 1.038 406 F N 1.564 121.535 119.950 0.034 0.000 2.421 406 F HA 0.376 4.903 4.527 0.000 0.000 0.358 406 F C 0.122 175.996 175.800 0.123 0.000 1.115 406 F CA 0.686 58.716 58.000 0.051 0.000 1.160 406 F CB 0.085 39.039 39.000 -0.076 0.000 1.123 406 F HN 0.356 nan 8.300 nan 0.000 0.508 407 T N 1.574 116.047 114.554 -0.135 0.000 2.754 407 T HA 0.317 4.668 4.350 0.000 0.000 0.296 407 T C -0.456 174.244 174.700 -0.000 0.000 1.205 407 T CA -1.236 60.845 62.100 -0.030 0.000 1.009 407 T CB 1.369 70.283 68.868 0.077 0.000 1.368 407 T HN 0.468 nan 8.240 nan 0.000 0.509 408 N N 0.543 119.317 118.700 0.122 0.000 2.725 408 N HA -0.131 4.609 4.740 0.000 0.000 0.251 408 N C -0.463 175.217 175.510 0.282 0.000 1.031 408 N CA 0.589 53.770 53.050 0.219 0.000 0.720 408 N CB -0.762 37.885 38.487 0.267 0.000 0.930 408 N HN 0.750 nan 8.380 nan 0.000 0.543 409 W N 0.968 122.301 121.300 0.056 0.000 2.170 409 W HA 0.343 5.003 4.660 -0.000 0.000 0.336 409 W C -0.473 176.189 176.519 0.238 0.000 1.283 409 W CA -0.077 57.332 57.345 0.106 0.000 1.224 409 W CB 0.382 29.888 29.460 0.076 0.000 1.132 409 W HN 0.216 nan 8.180 nan 0.000 0.571 410 Y N 4.690 124.582 120.300 -0.679 0.000 2.544 410 Y HA 0.387 4.937 4.550 0.000 0.000 0.342 410 Y C -1.674 173.810 175.900 -0.694 0.000 1.062 410 Y CA -0.972 56.869 58.100 -0.432 0.000 1.023 410 Y CB 1.410 39.795 38.460 -0.124 0.000 1.308 410 Y HN 0.531 nan 8.280 nan 0.000 0.457 411 D N 1.861 121.331 120.400 -1.551 0.000 2.717 411 D HA 0.198 4.838 4.640 0.000 0.000 0.223 411 D C -1.268 174.514 176.300 -0.863 0.000 1.240 411 D CA -0.817 52.568 54.000 -1.025 0.000 0.801 411 D CB 0.953 41.590 40.800 -0.272 0.000 1.556 411 D HN 0.439 nan 8.370 nan 0.000 0.462 412 N N 1.238 119.710 118.700 -0.380 0.000 2.327 412 N HA 0.196 4.936 4.740 0.000 0.000 0.231 412 N C 1.328 176.864 175.510 0.042 0.000 1.130 412 N CA 0.167 53.204 53.050 -0.021 0.000 0.845 412 N CB 0.117 38.743 38.487 0.232 0.000 1.073 412 N HN 1.037 nan 8.380 nan 0.000 0.496 413 G N -1.476 107.318 108.800 -0.009 0.000 2.196 413 G HA2 -0.341 3.619 3.960 0.000 0.000 0.268 413 G HA3 -0.341 3.619 3.960 0.000 0.000 0.268 413 G C 0.417 175.326 174.900 0.015 0.000 0.975 413 G CA 0.864 45.986 45.100 0.036 0.000 0.648 413 G HN 0.632 nan 8.290 nan 0.000 0.538 414 S N -1.035 114.666 115.700 0.002 0.000 3.697 414 S HA 0.409 4.879 4.470 0.000 0.000 0.184 414 S C 0.930 175.451 174.600 -0.131 0.000 1.045 414 S CA 0.649 58.835 58.200 -0.024 0.000 1.330 414 S CB 0.164 63.440 63.200 0.127 0.000 1.393 414 S HN 0.303 nan 8.310 nan 0.000 0.855 415 N N 0.544 119.142 118.700 -0.170 0.000 2.291 415 N HA 0.348 5.088 4.740 0.000 0.000 0.244 415 N C -1.245 174.117 175.510 -0.247 0.000 1.216 415 N CA -0.025 52.883 53.050 -0.237 0.000 0.879 415 N CB 1.116 39.441 38.487 -0.270 0.000 1.167 415 N HN 0.254 nan 8.380 nan 0.000 0.515 416 Q N 1.573 121.255 119.800 -0.198 0.000 2.381 416 Q HA 0.420 4.760 4.340 0.000 0.000 0.263 416 Q C -0.848 175.006 176.000 -0.243 0.000 1.030 416 Q CA -0.682 54.998 55.803 -0.205 0.000 0.772 416 Q CB 1.983 30.700 28.738 -0.035 0.000 1.232 416 Q HN 0.115 nan 8.270 nan 0.000 0.476 417 V N -1.072 118.669 119.914 -0.288 0.000 3.126 417 V HA 1.066 5.186 4.120 0.000 0.000 0.314 417 V C -1.019 174.881 176.094 -0.322 0.000 1.138 417 V CA -0.872 61.165 62.300 -0.437 0.000 1.034 417 V CB 1.961 33.456 31.823 -0.546 0.000 1.075 417 V HN 0.695 nan 8.190 nan 0.000 0.442 418 A N 1.688 124.230 122.820 -0.464 0.000 2.605 418 A HA 0.994 5.314 4.320 0.000 0.000 0.294 418 A C -1.208 176.159 177.584 -0.361 0.000 1.062 418 A CA -0.199 51.563 52.037 -0.458 0.000 0.682 418 A CB 1.611 20.370 19.000 -0.402 0.000 1.278 418 A HN 2.408 nan 8.150 nan 0.000 0.410 419 F N -1.050 118.496 119.950 -0.673 0.000 2.770 419 F HA 0.842 5.369 4.527 0.000 0.000 0.313 419 F C -0.060 175.419 175.800 -0.535 0.000 1.154 419 F CA -0.297 57.442 58.000 -0.435 0.000 0.923 419 F CB 0.746 39.620 39.000 -0.211 0.000 1.301 419 F HN 1.156 nan 8.300 nan 0.000 0.449 420 G N 0.453 109.289 108.800 0.060 0.000 2.685 420 G HA2 0.695 4.655 3.960 0.000 0.000 0.298 420 G HA3 0.695 4.655 3.960 0.000 0.000 0.298 420 G C -1.622 173.414 174.900 0.227 0.000 1.277 420 G CA -1.336 43.873 45.100 0.182 0.000 0.986 420 G HN 0.600 nan 8.290 nan 0.000 0.487 421 R N 0.374 120.995 120.500 0.202 0.000 2.352 421 R HA 0.498 4.838 4.340 0.000 0.000 0.304 421 R C 0.827 177.185 176.300 0.096 0.000 1.104 421 R CA 0.087 56.288 56.100 0.167 0.000 0.991 421 R CB 0.430 30.824 30.300 0.157 0.000 1.140 421 R HN 1.304 nan 8.270 nan 0.000 0.540 422 G N 3.556 112.413 108.800 0.096 0.000 2.596 422 G HA2 -0.420 3.540 3.960 0.000 0.000 0.295 422 G HA3 -0.420 3.540 3.960 0.000 0.000 0.295 422 G C 0.286 175.222 174.900 0.061 0.000 1.240 422 G CA 0.597 45.737 45.100 0.067 0.000 0.985 422 G HN 0.672 nan 8.290 nan 0.000 0.555 423 N N 0.647 119.371 118.700 0.040 0.000 2.328 423 N HA 0.177 4.917 4.740 0.000 0.000 0.247 423 N C 1.214 176.740 175.510 0.027 0.000 1.165 423 N CA -0.019 53.051 53.050 0.034 0.000 0.873 423 N CB 0.450 38.957 38.487 0.032 0.000 1.125 423 N HN 0.596 nan 8.380 nan 0.000 0.513 424 R N -0.629 119.876 120.500 0.008 0.000 2.446 424 R HA 0.352 4.692 4.340 0.000 0.000 0.254 424 R C 0.304 176.562 176.300 -0.070 0.000 0.918 424 R CA 0.252 56.339 56.100 -0.022 0.000 1.069 424 R CB 1.393 31.655 30.300 -0.063 0.000 1.194 424 R HN 0.272 nan 8.270 nan 0.000 0.534 425 G N 0.613 109.390 108.800 -0.038 0.000 2.632 425 G HA2 0.514 4.474 3.960 0.000 0.000 0.292 425 G HA3 0.514 4.474 3.960 0.000 0.000 0.292 425 G C -2.094 172.935 174.900 0.214 0.000 1.465 425 G CA -0.440 44.645 45.100 -0.026 0.000 0.824 425 G HN -0.002 nan 8.290 nan 0.000 0.509 426 F N 0.403 120.407 119.950 0.090 0.000 2.628 426 F HA 0.795 5.322 4.527 0.000 0.000 0.309 426 F C -1.186 174.526 175.800 -0.148 0.000 1.108 426 F CA -0.942 57.026 58.000 -0.054 0.000 0.971 426 F CB 2.061 40.997 39.000 -0.106 0.000 1.279 426 F HN 0.541 nan 8.300 nan 0.000 0.441 427 I N 5.354 125.309 120.570 -1.026 0.000 2.686 427 I HA 0.750 4.920 4.170 0.000 0.000 0.295 427 I C -1.832 173.551 176.117 -1.223 0.000 1.114 427 I CA -0.726 59.984 61.300 -0.985 0.000 1.038 427 I CB 1.977 39.371 38.000 -1.010 0.000 1.238 427 I HN 0.371 nan 8.210 nan 0.000 0.420 428 V N 6.873 126.177 119.914 -1.017 0.000 2.656 428 V HA 0.550 4.670 4.120 0.000 0.000 0.307 428 V C -1.064 174.542 176.094 -0.812 0.000 1.051 428 V CA -0.509 61.265 62.300 -0.877 0.000 0.893 428 V CB 1.809 33.134 31.823 -0.831 0.000 0.999 428 V HN 0.484 nan 8.190 nan 0.000 0.426 429 F N 2.414 122.103 119.950 -0.435 0.000 2.540 429 F HA 0.574 5.101 4.527 0.000 0.000 0.317 429 F C 0.076 175.620 175.800 -0.426 0.000 1.104 429 F CA -0.660 57.151 58.000 -0.316 0.000 0.913 429 F CB 1.978 40.809 39.000 -0.281 0.000 1.170 429 F HN 0.471 nan 8.300 nan 0.000 0.450 430 N N 1.841 120.462 118.700 -0.131 0.000 2.573 430 N HA 0.210 4.950 4.740 0.000 0.000 0.262 430 N C -0.827 174.589 175.510 -0.156 0.000 1.029 430 N CA -0.242 52.684 53.050 -0.207 0.000 0.882 430 N CB 0.561 38.955 38.487 -0.155 0.000 1.204 430 N HN 0.549 nan 8.380 nan 0.000 0.519 431 N N 1.910 120.478 118.700 -0.220 0.000 2.234 431 N HA 0.167 4.907 4.740 0.000 0.000 0.227 431 N C -1.005 174.329 175.510 -0.294 0.000 1.151 431 N CA -0.154 52.764 53.050 -0.219 0.000 0.865 431 N CB 0.360 38.708 38.487 -0.231 0.000 1.066 431 N HN 0.524 nan 8.380 nan 0.000 0.515 432 D N -0.440 119.687 120.400 -0.455 0.000 2.388 432 D HA 0.125 4.765 4.640 0.000 0.000 0.254 432 D C 0.030 176.007 176.300 -0.539 0.000 1.111 432 D CA -0.133 53.419 54.000 -0.747 0.000 0.993 432 D CB 0.901 40.724 40.800 -1.628 0.000 1.118 432 D HN 0.053 nan 8.370 nan 0.000 0.502 433 D N 0.384 120.567 120.400 -0.362 0.000 2.323 433 D HA 0.096 4.736 4.640 0.000 0.000 0.239 433 D C -0.026 176.399 176.300 0.208 0.000 1.129 433 D CA 0.067 54.075 54.000 0.013 0.000 0.865 433 D CB -0.064 40.833 40.800 0.162 0.000 0.913 433 D HN 0.328 nan 8.370 nan 0.000 0.517 434 W N -0.918 120.418 121.300 0.059 0.000 3.031 434 W HA 0.571 5.231 4.660 -0.000 0.000 0.337 434 W C -0.262 176.316 176.519 0.098 0.000 1.187 434 W CA -1.077 56.309 57.345 0.068 0.000 1.166 434 W CB 0.160 29.657 29.460 0.062 0.000 1.437 434 W HN -0.435 nan 8.180 nan 0.000 0.551 435 S N 1.480 117.365 115.700 0.308 0.000 2.573 435 S HA 0.250 4.720 4.470 0.000 0.000 0.277 435 S C -1.067 173.711 174.600 0.296 0.000 1.346 435 S CA -0.170 58.167 58.200 0.228 0.000 1.034 435 S CB 0.177 63.490 63.200 0.190 0.000 0.879 435 S HN 0.418 nan 8.310 nan 0.000 0.528 436 F N 1.930 121.930 119.950 0.083 0.000 2.449 436 F HA 0.556 5.083 4.527 0.000 0.000 0.342 436 F C -0.109 175.736 175.800 0.074 0.000 1.127 436 F CA -0.315 57.734 58.000 0.081 0.000 0.975 436 F CB 1.345 40.358 39.000 0.021 0.000 1.146 436 F HN 0.415 nan 8.300 nan 0.000 0.444 437 S N 8.158 123.496 115.700 -0.604 0.000 2.673 437 S HA 0.715 5.185 4.470 0.000 0.000 0.256 437 S C -1.712 172.502 174.600 -0.645 0.000 1.141 437 S CA -0.492 57.429 58.200 -0.465 0.000 1.109 437 S CB 0.258 63.426 63.200 -0.053 0.000 1.101 437 S HN 0.796 nan 8.310 nan 0.000 0.471 438 L N 2.541 123.204 121.223 -0.934 0.000 2.671 438 L HA 0.555 4.895 4.340 0.000 0.000 0.259 438 L C -0.889 175.704 176.870 -0.461 0.000 1.021 438 L CA -0.622 53.862 54.840 -0.593 0.000 0.871 438 L CB 2.553 44.218 42.059 -0.656 0.000 1.472 438 L HN 0.489 nan 8.230 nan 0.000 0.410 439 T N 3.695 118.187 114.554 -0.102 0.000 2.743 439 T HA 0.544 4.894 4.350 0.000 0.000 0.292 439 T C -0.416 174.285 174.700 0.002 0.000 0.972 439 T CA -0.381 61.746 62.100 0.045 0.000 0.967 439 T CB 0.546 69.492 68.868 0.131 0.000 0.926 439 T HN 0.112 nan 8.240 nan 0.000 0.459 440 L N 2.614 123.886 121.223 0.082 0.000 2.313 440 L HA 0.572 4.912 4.340 0.000 0.000 0.268 440 L C 0.256 177.095 176.870 -0.051 0.000 1.010 440 L CA -1.089 53.756 54.840 0.009 0.000 0.814 440 L CB 1.439 43.535 42.059 0.060 0.000 1.304 440 L HN 0.511 nan 8.230 nan 0.000 0.441 441 Q N 0.440 120.193 119.800 -0.078 0.000 2.337 441 Q HA 0.223 4.563 4.340 0.000 0.000 0.255 441 Q C 0.616 176.417 176.000 -0.331 0.000 0.997 441 Q CA 0.115 55.845 55.803 -0.121 0.000 0.925 441 Q CB 1.057 29.782 28.738 -0.022 0.000 1.212 441 Q HN 0.756 nan 8.270 nan 0.000 0.436 442 T N 0.201 114.455 114.554 -0.501 0.000 3.037 442 T HA 0.256 4.606 4.350 0.000 0.000 0.252 442 T C 1.282 175.784 174.700 -0.329 0.000 1.073 442 T CA 0.445 61.993 62.100 -0.920 0.000 1.091 442 T CB -0.060 68.273 68.868 -0.891 0.000 0.935 442 T HN 0.978 nan 8.240 nan 0.000 0.488 443 G N 1.099 109.802 108.800 -0.162 0.000 2.168 443 G HA2 -0.179 3.781 3.960 0.000 0.000 0.263 443 G HA3 -0.179 3.781 3.960 0.000 0.000 0.263 443 G C -0.219 174.658 174.900 -0.038 0.000 0.977 443 G CA 0.311 45.382 45.100 -0.049 0.000 0.659 443 G HN 0.567 nan 8.290 nan 0.000 0.533 444 L N 1.665 122.835 121.223 -0.089 0.000 2.360 444 L HA 0.625 4.965 4.340 0.000 0.000 0.271 444 L C -1.370 175.516 176.870 0.026 0.000 1.057 444 L CA -2.437 52.372 54.840 -0.051 0.000 0.803 444 L CB 0.772 42.705 42.059 -0.211 0.000 1.207 444 L HN -0.050 nan 8.230 nan 0.000 0.445 445 P HA 0.189 nan 4.420 nan 0.000 0.274 445 P C -0.928 176.471 177.300 0.165 0.000 1.231 445 P CA -0.574 62.592 63.100 0.109 0.000 0.790 445 P CB 0.568 32.327 31.700 0.098 0.000 0.951 446 A N 1.591 124.471 122.820 0.100 0.000 2.555 446 A HA 0.474 4.794 4.320 0.000 0.000 0.233 446 A C 0.859 178.502 177.584 0.098 0.000 1.060 446 A CA 1.170 53.267 52.037 0.101 0.000 0.759 446 A CB -1.105 17.925 19.000 0.050 0.000 0.995 446 A HN 0.933 nan 8.150 nan 0.000 0.506 447 G N -0.400 108.464 108.800 0.106 0.000 2.368 447 G HA2 0.434 4.394 3.960 0.000 0.000 0.302 447 G HA3 0.434 4.394 3.960 0.000 0.000 0.302 447 G C -0.720 174.177 174.900 -0.005 0.000 1.329 447 G CA -0.243 44.843 45.100 -0.024 0.000 0.935 447 G HN 1.053 nan 8.290 nan 0.000 0.590 448 T N 1.093 115.561 114.554 -0.144 0.000 2.749 448 T HA 0.630 4.980 4.350 0.000 0.000 0.287 448 T C -1.041 173.475 174.700 -0.307 0.000 0.970 448 T CA 0.151 62.169 62.100 -0.136 0.000 0.980 448 T CB 0.638 69.465 68.868 -0.070 0.000 0.924 448 T HN 0.388 nan 8.240 nan 0.000 0.456 449 Y N 0.556 120.733 120.300 -0.205 0.000 2.446 449 Y HA 0.444 4.994 4.550 0.000 0.000 0.338 449 Y C 0.485 176.266 175.900 -0.200 0.000 1.055 449 Y CA -1.169 56.828 58.100 -0.171 0.000 1.101 449 Y CB 1.035 39.416 38.460 -0.131 0.000 1.221 449 Y HN 0.571 nan 8.280 nan 0.000 0.460 450 c N 2.078 120.665 118.600 -0.020 0.000 2.452 450 c HA 0.183 4.753 4.570 0.000 0.000 0.379 450 c C 0.259 174.314 174.090 -0.058 0.000 1.275 450 c CA -0.693 55.596 56.329 -0.066 0.000 2.056 450 c CB -0.212 42.254 42.510 -0.074 0.000 2.506 450 c HN 0.757 nan 8.230 nan 0.000 0.560 451 D N 1.603 121.963 120.400 -0.067 0.000 2.339 451 D HA 0.166 4.806 4.640 0.000 0.000 0.256 451 D C 1.005 177.258 176.300 -0.078 0.000 1.214 451 D CA -0.275 53.683 54.000 -0.070 0.000 0.877 451 D CB 0.978 41.731 40.800 -0.078 0.000 1.111 451 D HN 0.428 nan 8.370 nan 0.000 0.478 452 V N 2.613 122.485 119.914 -0.070 0.000 3.573 452 V HA -0.006 4.114 4.120 0.000 0.000 0.270 452 V C 1.508 177.560 176.094 -0.069 0.000 1.221 452 V CA 0.359 62.639 62.300 -0.032 0.000 1.163 452 V CB -0.660 31.198 31.823 0.060 0.000 0.847 452 V HN 0.511 nan 8.190 nan 0.000 0.468 453 I N 2.113 122.578 120.570 -0.175 0.000 2.429 453 I HA -0.022 4.148 4.170 0.000 0.000 0.247 453 I C 2.764 178.769 176.117 -0.186 0.000 1.099 453 I CA 1.866 63.001 61.300 -0.276 0.000 1.422 453 I CB -1.093 36.522 38.000 -0.643 0.000 1.112 453 I HN 0.571 nan 8.210 nan 0.000 0.430 454 S N -0.077 115.525 115.700 -0.163 0.000 2.436 454 S HA 0.208 4.678 4.470 0.000 0.000 0.228 454 S C 1.144 175.707 174.600 -0.063 0.000 1.014 454 S CA 0.533 58.670 58.200 -0.105 0.000 0.950 454 S CB -0.110 63.035 63.200 -0.092 0.000 0.784 454 S HN 0.430 nan 8.310 nan 0.000 0.504 455 G N -0.158 108.608 108.800 -0.056 0.000 2.896 455 G HA2 0.576 4.536 3.960 0.000 0.000 0.247 455 G HA3 0.576 4.536 3.960 0.000 0.000 0.247 455 G C -2.126 172.764 174.900 -0.015 0.000 1.187 455 G CA -0.565 44.517 45.100 -0.030 0.000 0.837 455 G HN 0.231 nan 8.290 nan 0.000 0.559 456 D N -0.335 120.059 120.400 -0.010 0.000 2.602 456 D HA 0.264 4.904 4.640 0.000 0.000 0.236 456 D C -1.099 175.195 176.300 -0.010 0.000 1.209 456 D CA -0.572 53.429 54.000 0.002 0.000 0.831 456 D CB 2.797 43.610 40.800 0.022 0.000 1.478 456 D HN 0.298 nan 8.370 nan 0.000 0.438 457 K N 2.018 122.412 120.400 -0.011 0.000 2.285 457 K HA 0.383 4.703 4.320 0.000 0.000 0.286 457 K C -0.874 175.722 176.600 -0.007 0.000 1.072 457 K CA -0.212 56.062 56.287 -0.021 0.000 0.913 457 K CB 0.261 32.742 32.500 -0.032 0.000 1.067 457 K HN 0.416 nan 8.250 nan 0.000 0.479 458 I N 5.689 126.253 120.570 -0.009 0.000 2.411 458 I HA 0.069 4.239 4.170 0.000 0.000 0.284 458 I C -0.141 175.972 176.117 -0.007 0.000 1.012 458 I CA -0.816 60.483 61.300 -0.002 0.000 1.119 458 I CB 1.236 39.238 38.000 0.003 0.000 1.261 458 I HN 0.810 nan 8.210 nan 0.000 0.448 459 N N 4.523 123.220 118.700 -0.006 0.000 2.637 459 N HA -0.252 4.488 4.740 0.000 0.000 0.287 459 N C 0.730 176.231 175.510 -0.014 0.000 1.130 459 N CA 0.581 53.626 53.050 -0.009 0.000 0.764 459 N CB -0.990 37.494 38.487 -0.005 0.000 0.935 459 N HN 1.150 nan 8.380 nan 0.000 0.558 460 G N 0.098 108.885 108.800 -0.022 0.000 2.184 460 G HA2 -0.316 3.644 3.960 0.000 0.000 0.264 460 G HA3 -0.316 3.644 3.960 0.000 0.000 0.264 460 G C -0.146 174.736 174.900 -0.029 0.000 0.975 460 G CA 0.663 45.747 45.100 -0.028 0.000 0.642 460 G HN 0.817 nan 8.290 nan 0.000 0.536 461 N N -1.466 117.217 118.700 -0.028 0.000 2.825 461 N HA 0.498 5.238 4.740 0.000 0.000 0.253 461 N C -0.875 174.616 175.510 -0.033 0.000 1.426 461 N CA 0.101 53.133 53.050 -0.029 0.000 0.851 461 N CB 1.463 39.940 38.487 -0.018 0.000 1.470 461 N HN 0.164 nan 8.380 nan 0.000 0.517 462 c N 0.497 119.075 118.600 -0.037 0.000 2.355 462 c HA 0.431 5.001 4.570 0.000 0.000 0.332 462 c C 1.876 175.949 174.090 -0.027 0.000 1.255 462 c CA -0.563 55.742 56.329 -0.040 0.000 1.792 462 c CB 0.464 42.938 42.510 -0.060 0.000 2.300 462 c HN 0.833 nan 8.230 nan 0.000 0.515 463 T N -0.948 113.593 114.554 -0.022 0.000 3.107 463 T HA 0.399 4.749 4.350 0.000 0.000 0.249 463 T C 0.740 175.428 174.700 -0.020 0.000 1.096 463 T CA 0.551 62.642 62.100 -0.016 0.000 1.012 463 T CB 0.049 68.912 68.868 -0.008 0.000 0.977 463 T HN 0.963 nan 8.240 nan 0.000 0.527 464 G N 0.672 109.453 108.800 -0.030 0.000 3.003 464 G HA2 0.613 4.573 3.960 0.000 0.000 0.243 464 G HA3 0.613 4.573 3.960 0.000 0.000 0.243 464 G C -0.919 173.955 174.900 -0.043 0.000 1.176 464 G CA -1.229 43.850 45.100 -0.035 0.000 0.812 464 G HN 0.379 nan 8.290 nan 0.000 0.584 465 I N 0.879 121.420 120.570 -0.050 0.000 2.872 465 I HA 0.124 4.294 4.170 0.000 0.000 0.291 465 I C 0.012 176.072 176.117 -0.096 0.000 1.216 465 I CA 0.749 62.015 61.300 -0.057 0.000 1.424 465 I CB 0.588 38.560 38.000 -0.047 0.000 1.351 465 I HN 0.199 nan 8.210 nan 0.000 0.592 466 K N 6.314 126.626 120.400 -0.146 0.000 2.345 466 K HA 0.602 4.922 4.320 0.000 0.000 0.255 466 K C -1.189 175.130 176.600 -0.469 0.000 0.934 466 K CA -0.681 55.432 56.287 -0.290 0.000 0.801 466 K CB 2.216 34.516 32.500 -0.334 0.000 1.137 466 K HN 0.296 nan 8.250 nan 0.000 0.424 467 I N 3.067 123.360 120.570 -0.462 0.000 2.441 467 I HA 0.295 4.465 4.170 0.000 0.000 0.295 467 I C -0.759 175.050 176.117 -0.514 0.000 0.994 467 I CA -0.910 60.109 61.300 -0.467 0.000 1.144 467 I CB 1.085 38.891 38.000 -0.323 0.000 1.314 467 I HN 0.545 nan 8.210 nan 0.000 0.445 468 Y N 4.450 124.693 120.300 -0.094 0.000 2.342 468 Y HA 0.468 5.018 4.550 0.000 0.000 0.338 468 Y C 0.186 176.054 175.900 -0.054 0.000 0.965 468 Y CA -0.907 57.170 58.100 -0.039 0.000 1.159 468 Y CB 1.535 39.962 38.460 -0.054 0.000 1.157 468 Y HN 0.161 nan 8.280 nan 0.000 0.486 469 V N 3.845 123.846 119.914 0.146 0.000 2.394 469 V HA 0.388 4.508 4.120 0.000 0.000 0.282 469 V C 0.192 176.333 176.094 0.079 0.000 1.031 469 V CA -0.844 61.501 62.300 0.074 0.000 0.881 469 V CB 1.160 33.041 31.823 0.097 0.000 0.982 469 V HN 0.905 nan 8.190 nan 0.000 0.451 470 S N 2.569 118.289 115.700 0.033 0.000 2.661 470 S HA 0.228 4.698 4.470 0.000 0.000 0.265 470 S C 0.784 175.395 174.600 0.019 0.000 1.225 470 S CA -0.512 57.701 58.200 0.022 0.000 0.986 470 S CB 0.802 64.004 63.200 0.003 0.000 1.008 470 S HN 0.652 nan 8.310 nan 0.000 0.565 471 D N 1.421 121.828 120.400 0.012 0.000 2.149 471 D HA -0.116 4.524 4.640 0.000 0.000 0.198 471 D C 1.097 177.401 176.300 0.007 0.000 0.990 471 D CA 1.763 55.769 54.000 0.011 0.000 0.839 471 D CB -0.597 40.206 40.800 0.005 0.000 0.948 471 D HN 0.854 nan 8.370 nan 0.000 0.460 472 D N -1.049 119.351 120.400 0.001 0.000 2.324 472 D HA 0.153 4.793 4.640 0.000 0.000 0.235 472 D C 1.455 177.748 176.300 -0.012 0.000 1.095 472 D CA 0.636 54.634 54.000 -0.002 0.000 0.871 472 D CB -0.297 40.502 40.800 -0.002 0.000 0.906 472 D HN 0.206 nan 8.370 nan 0.000 0.522 473 G N -0.064 108.727 108.800 -0.015 0.000 2.189 473 G HA2 -0.350 3.611 3.960 0.000 0.000 0.267 473 G HA3 -0.350 3.611 3.960 0.000 0.000 0.267 473 G C 0.252 175.104 174.900 -0.079 0.000 0.975 473 G CA 0.310 45.385 45.100 -0.042 0.000 0.644 473 G HN 0.474 nan 8.290 nan 0.000 0.537 474 K N 0.413 120.782 120.400 -0.052 0.000 2.154 474 K HA 0.712 5.032 4.320 0.000 0.000 0.264 474 K C 0.236 176.801 176.600 -0.058 0.000 1.008 474 K CA 0.315 56.568 56.287 -0.056 0.000 0.937 474 K CB 1.505 33.991 32.500 -0.023 0.000 1.002 474 K HN 0.720 nan 8.250 nan 0.000 0.469 475 A N 1.615 124.397 122.820 -0.063 0.000 2.594 475 A HA 0.335 4.655 4.320 0.000 0.000 0.295 475 A C -1.872 175.609 177.584 -0.171 0.000 1.071 475 A CA -0.691 51.254 52.037 -0.153 0.000 0.685 475 A CB 1.077 19.884 19.000 -0.321 0.000 1.285 475 A HN 0.839 nan 8.150 nan 0.000 0.405 476 H N 0.012 118.886 119.070 -0.327 0.000 2.473 476 H HA 0.728 5.285 4.556 0.000 0.000 0.327 476 H C -1.554 173.522 175.328 -0.420 0.000 1.105 476 H CA -0.126 55.791 56.048 -0.218 0.000 1.280 476 H CB 0.598 30.293 29.762 -0.112 0.000 1.450 476 H HN 0.429 nan 8.280 nan 0.000 0.492 477 F N 1.902 121.601 119.950 -0.419 0.000 2.540 477 F HA 0.454 4.981 4.527 0.000 0.000 0.317 477 F C -0.166 175.550 175.800 -0.140 0.000 1.104 477 F CA -0.675 57.264 58.000 -0.101 0.000 0.913 477 F CB 2.286 41.378 39.000 0.154 0.000 1.170 477 F HN 0.382 nan 8.300 nan 0.000 0.450 478 S N 3.557 119.390 115.700 0.222 0.000 2.707 478 S HA 0.726 5.196 4.470 0.000 0.000 0.303 478 S C -0.910 173.829 174.600 0.231 0.000 1.132 478 S CA -0.449 57.868 58.200 0.196 0.000 1.046 478 S CB 0.647 63.946 63.200 0.164 0.000 1.004 478 S HN 0.449 nan 8.310 nan 0.000 0.483 479 I N 3.029 123.772 120.570 0.289 0.000 2.503 479 I HA 0.288 4.458 4.170 0.000 0.000 0.282 479 I C 0.245 176.463 176.117 0.168 0.000 1.059 479 I CA -0.521 60.896 61.300 0.195 0.000 1.081 479 I CB 1.896 39.984 38.000 0.148 0.000 1.210 479 I HN 0.564 nan 8.210 nan 0.000 0.450 480 S N 4.453 120.223 115.700 0.117 0.000 2.576 480 S HA 0.103 4.573 4.470 0.000 0.000 0.276 480 S C 1.245 175.890 174.600 0.074 0.000 1.339 480 S CA -0.515 57.746 58.200 0.102 0.000 1.039 480 S CB 0.715 63.966 63.200 0.084 0.000 0.902 480 S HN 0.744 nan 8.310 nan 0.000 0.516 481 N N 2.315 121.054 118.700 0.064 0.000 2.609 481 N HA -0.059 4.681 4.740 0.000 0.000 0.190 481 N C 0.459 175.990 175.510 0.036 0.000 1.157 481 N CA 0.384 53.451 53.050 0.028 0.000 0.918 481 N CB -0.334 38.162 38.487 0.015 0.000 0.978 481 N HN 0.457 nan 8.380 nan 0.000 0.448 482 S N -0.596 115.133 115.700 0.048 0.000 2.539 482 S HA 0.342 4.812 4.470 0.000 0.000 0.221 482 S C 0.794 175.418 174.600 0.039 0.000 0.987 482 S CA -0.445 57.781 58.200 0.043 0.000 0.929 482 S CB 0.379 63.607 63.200 0.046 0.000 0.832 482 S HN 0.612 nan 8.310 nan 0.000 0.492 483 A N 1.646 124.491 122.820 0.041 0.000 2.445 483 A HA 0.296 4.616 4.320 0.000 0.000 0.242 483 A C 1.422 179.027 177.584 0.035 0.000 1.075 483 A CA -0.145 51.913 52.037 0.034 0.000 0.777 483 A CB 0.168 19.188 19.000 0.034 0.000 1.013 483 A HN 0.231 nan 8.150 nan 0.000 0.493 484 E N 0.970 121.183 120.200 0.022 0.000 2.085 484 E HA -0.142 4.208 4.350 0.000 0.000 0.194 484 E C -0.311 176.320 176.600 0.052 0.000 0.994 484 E CA 1.940 58.354 56.400 0.024 0.000 0.801 484 E CB 0.084 29.785 29.700 0.001 0.000 0.743 484 E HN 0.628 nan 8.360 nan 0.000 0.453 485 D N 0.951 121.376 120.400 0.042 0.000 2.446 485 D HA 0.134 4.774 4.640 0.000 0.000 0.251 485 D C -2.221 174.142 176.300 0.105 0.000 1.137 485 D CA -1.492 52.565 54.000 0.096 0.000 0.890 485 D CB 1.530 42.297 40.800 -0.055 0.000 1.071 485 D HN 0.177 nan 8.370 nan 0.000 0.528 486 P HA 0.048 nan 4.420 nan 0.000 0.269 486 P C -0.730 176.712 177.300 0.237 0.000 1.601 486 P CA -0.056 63.139 63.100 0.159 0.000 0.831 486 P CB -0.861 30.898 31.700 0.099 0.000 1.688 487 F N -1.643 118.234 119.950 -0.122 0.000 2.665 487 F HA 0.625 5.152 4.527 0.000 0.000 0.308 487 F C -1.695 173.941 175.800 -0.273 0.000 1.112 487 F CA -2.219 55.609 58.000 -0.287 0.000 0.972 487 F CB 0.629 39.386 39.000 -0.404 0.000 1.295 487 F HN -0.315 nan 8.300 nan 0.000 0.440 488 I N 2.499 122.849 120.570 -0.367 0.000 2.509 488 I HA 0.825 4.996 4.170 0.000 0.000 0.293 488 I C -0.704 175.217 176.117 -0.328 0.000 1.020 488 I CA -1.197 59.914 61.300 -0.314 0.000 1.088 488 I CB 2.076 40.050 38.000 -0.043 0.000 1.267 488 I HN 1.018 nan 8.210 nan 0.000 0.430 489 A N 7.407 130.075 122.820 -0.252 0.000 2.398 489 A HA 0.895 5.215 4.320 0.000 0.000 0.301 489 A C -0.889 176.718 177.584 0.038 0.000 1.041 489 A CA -0.481 51.460 52.037 -0.160 0.000 0.711 489 A CB 1.324 20.140 19.000 -0.308 0.000 1.240 489 A HN 0.724 nan 8.150 nan 0.000 0.420 490 I N 0.103 120.768 120.570 0.159 0.000 2.730 490 I HA 0.929 5.099 4.170 0.000 0.000 0.298 490 I C -0.675 175.533 176.117 0.151 0.000 1.089 490 I CA -0.917 60.429 61.300 0.077 0.000 1.041 490 I CB 2.368 40.357 38.000 -0.018 0.000 1.235 490 I HN 0.935 nan 8.210 nan 0.000 0.423 491 H N 2.902 122.047 119.070 0.124 0.000 2.966 491 H HA 0.754 5.310 4.556 0.000 0.000 0.330 491 H C 0.473 175.884 175.328 0.138 0.000 1.292 491 H CA -0.407 55.636 56.048 -0.008 0.000 1.127 491 H CB 1.193 30.806 29.762 -0.248 0.000 1.863 491 H HN 0.640 nan 8.280 nan 0.000 0.543 492 A N 0.052 123.046 122.820 0.289 0.000 1.986 492 A HA -0.191 4.129 4.320 0.000 0.000 0.220 492 A C 1.576 179.291 177.584 0.219 0.000 1.171 492 A CA 1.939 54.126 52.037 0.249 0.000 0.640 492 A CB -0.658 18.415 19.000 0.121 0.000 0.811 492 A HN 0.710 nan 8.150 nan 0.000 0.451 493 E N -0.160 120.275 120.200 0.391 0.000 2.478 493 E HA -0.016 4.334 4.350 0.000 0.000 0.194 493 E C 1.646 178.311 176.600 0.108 0.000 1.045 493 E CA 0.903 57.451 56.400 0.248 0.000 0.868 493 E CB -0.060 29.796 29.700 0.260 0.000 0.885 493 E HN 0.724 nan 8.360 nan 0.000 0.505 494 S N 0.133 115.766 115.700 -0.110 0.000 2.572 494 S HA 0.121 4.591 4.470 0.000 0.000 0.228 494 S C 0.716 175.251 174.600 -0.108 0.000 0.963 494 S CA -0.498 57.589 58.200 -0.190 0.000 0.939 494 S CB 0.062 63.005 63.200 -0.429 0.000 0.804 494 S HN -0.110 nan 8.310 nan 0.000 0.480 495 K N 1.421 121.742 120.400 -0.131 0.000 2.298 495 K HA 0.447 4.767 4.320 0.000 0.000 0.280 495 K C -0.325 176.103 176.600 -0.286 0.000 1.032 495 K CA -0.612 55.419 56.287 -0.426 0.000 0.958 495 K CB 0.285 32.497 32.500 -0.480 0.000 0.978 495 K HN 0.155 nan 8.250 nan 0.000 0.472 496 L N 0.000 121.033 121.223 -0.317 0.000 2.949 496 L HA 0.000 4.340 4.340 0.000 0.000 0.249 496 L CA 0.000 54.729 54.840 -0.185 0.000 0.813 496 L CB 0.000 41.970 42.059 -0.148 0.000 0.961 496 L HN 0.000 nan 8.230 nan 0.000 0.502