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 1kbb_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 QAVIDLGGEP IKSSDYFGNG DATA SEQUENCE RVTEFKYGAK LGTVIRKWNG EKMSYLKNWG EGWGFVPSDR ALVFVDNHDN 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 0.000 175.969 175.900 0.115 0.000 1.272 2 Y CA 0.000 58.193 58.100 0.155 0.000 1.940 2 Y CB 0.000 38.491 38.460 0.051 0.000 1.050 3 S N 4.067 119.839 115.700 0.120 0.000 2.513 3 S HA 0.249 4.721 4.470 0.003 0.000 0.276 3 S C -1.284 173.069 174.600 -0.411 0.000 1.254 3 S CA -1.432 56.691 58.200 -0.128 0.000 1.053 3 S CB 1.037 64.206 63.200 -0.052 0.000 0.958 3 S HN 0.074 nan 8.310 nan 0.000 0.491 4 P HA -0.057 nan 4.420 nan 0.000 0.226 4 P C -0.251 176.830 177.300 -0.366 0.000 1.153 4 P CA 0.672 62.930 63.100 -1.403 0.000 0.777 4 P CB -0.201 30.436 31.700 -1.772 0.000 0.794 5 N N -0.729 117.864 118.700 -0.179 0.000 2.776 5 N HA -0.087 4.655 4.740 0.003 0.000 0.250 5 N C 0.147 175.733 175.510 0.126 0.000 1.112 5 N CA 1.399 54.478 53.050 0.048 0.000 0.733 5 N CB -2.434 36.109 38.487 0.093 0.000 1.097 5 N HN 0.407 nan 8.380 nan 0.000 0.558 6 T N -2.273 112.305 114.554 0.040 0.000 2.816 6 T HA 0.309 4.660 4.350 0.003 0.000 0.282 6 T C 0.606 175.335 174.700 0.048 0.000 0.993 6 T CA -0.582 61.567 62.100 0.082 0.000 0.994 6 T CB 1.659 70.590 68.868 0.106 0.000 1.025 6 T HN 0.050 nan 8.240 nan 0.000 0.529 7 Q N 0.874 120.691 119.800 0.029 0.000 2.373 7 Q HA 0.115 4.456 4.340 0.003 0.000 0.255 7 Q C 0.105 176.110 176.000 0.009 0.000 0.980 7 Q CA -0.441 55.366 55.803 0.006 0.000 0.882 7 Q CB 0.555 29.285 28.738 -0.013 0.000 1.249 7 Q HN 0.658 nan 8.270 nan 0.000 0.438 8 Q N 0.343 120.145 119.800 0.003 0.000 2.308 8 Q HA 0.024 4.366 4.340 0.003 0.000 0.313 8 Q C 0.775 176.771 176.000 -0.007 0.000 1.075 8 Q CA 1.899 57.702 55.803 -0.000 0.000 0.995 8 Q CB -0.185 28.551 28.738 -0.003 0.000 1.107 8 Q HN 0.858 nan 8.270 nan 0.000 0.380 9 G N 3.777 112.572 108.800 -0.009 0.000 2.284 9 G HA2 -0.277 3.685 3.960 0.003 0.000 0.230 9 G HA3 -0.277 3.685 3.960 0.003 0.000 0.230 9 G C -0.126 174.755 174.900 -0.030 0.000 1.021 9 G CA 0.083 45.168 45.100 -0.024 0.000 0.619 9 G HN 0.605 nan 8.290 nan 0.000 0.510 10 R N 1.110 121.604 120.500 -0.010 0.000 2.265 10 R HA 0.528 4.869 4.340 0.003 0.000 0.314 10 R C 1.217 177.530 176.300 0.021 0.000 1.053 10 R CA 0.538 56.631 56.100 -0.010 0.000 0.931 10 R CB 0.843 31.155 30.300 0.019 0.000 1.024 10 R HN 0.362 nan 8.270 nan 0.000 0.457 11 T N -2.599 111.924 114.554 -0.051 0.000 3.040 11 T HA 0.233 4.584 4.350 0.003 0.000 0.266 11 T C 0.367 174.807 174.700 -0.434 0.000 1.005 11 T CA -0.288 61.753 62.100 -0.098 0.000 0.906 11 T CB 0.496 69.291 68.868 -0.122 0.000 1.082 11 T HN 0.284 nan 8.240 nan 0.000 0.531 12 S N 1.183 116.695 115.700 -0.314 0.000 2.627 12 S HA 0.821 5.292 4.470 0.003 0.000 0.283 12 S C -0.916 173.638 174.600 -0.077 0.000 1.127 12 S CA -1.047 56.904 58.200 -0.416 0.000 0.863 12 S CB 1.821 64.846 63.200 -0.290 0.000 1.121 12 S HN 0.603 nan 8.310 nan 0.000 0.479 13 I N -1.275 119.270 120.570 -0.042 0.000 2.785 13 I HA 0.905 5.076 4.170 0.003 0.000 0.302 13 I C -1.345 174.838 176.117 0.110 0.000 1.069 13 I CA -1.097 60.279 61.300 0.127 0.000 1.045 13 I CB 1.822 39.898 38.000 0.126 0.000 1.236 13 I HN 0.327 nan 8.210 nan 0.000 0.429 14 V N 2.662 122.641 119.914 0.108 0.000 2.628 14 V HA 0.340 4.461 4.120 0.003 0.000 0.306 14 V C -0.702 175.406 176.094 0.024 0.000 1.045 14 V CA -0.549 61.762 62.300 0.018 0.000 0.905 14 V CB 1.362 33.063 31.823 -0.203 0.000 0.997 14 V HN 0.793 nan 8.190 nan 0.000 0.436 15 H N 4.505 123.521 119.070 -0.090 0.000 2.741 15 H HA 0.447 5.005 4.556 0.003 0.000 0.282 15 H C -0.499 174.749 175.328 -0.132 0.000 1.122 15 H CA -0.922 55.097 56.048 -0.047 0.000 1.293 15 H CB 0.493 30.254 29.762 -0.002 0.000 1.415 15 H HN 0.561 nan 8.280 nan 0.000 0.472 16 L N 6.808 127.890 121.223 -0.234 0.000 2.423 16 L HA 0.095 4.437 4.340 0.003 0.000 0.249 16 L C 0.060 176.776 176.870 -0.257 0.000 1.276 16 L CA -0.631 53.786 54.840 -0.705 0.000 1.199 16 L CB -0.689 40.670 42.059 -1.166 0.000 1.407 16 L HN 0.472 nan 8.230 nan 0.000 0.410 17 F N 4.318 123.995 119.950 -0.455 0.000 2.569 17 F HA -0.057 4.472 4.527 0.003 0.000 0.395 17 F C 1.393 177.413 175.800 0.366 0.000 1.028 17 F CA 0.270 58.105 58.000 -0.275 0.000 1.158 17 F CB -0.129 38.627 39.000 -0.407 0.000 1.023 17 F HN 0.515 nan 8.300 nan 0.000 0.547 18 E N 2.370 122.589 120.200 0.032 0.000 3.496 18 E HA -0.307 4.044 4.350 0.003 0.000 0.300 18 E C -0.435 176.291 176.600 0.210 0.000 0.877 18 E CA 0.959 57.368 56.400 0.016 0.000 1.050 18 E CB -1.669 27.915 29.700 -0.193 0.000 1.532 18 E HN 0.629 nan 8.360 nan 0.000 0.447 19 W N 1.557 122.803 121.300 -0.090 0.000 2.137 19 W HA 0.176 4.838 4.660 0.003 0.000 0.344 19 W C 1.488 177.842 176.519 -0.275 0.000 1.286 19 W CA 0.064 57.240 57.345 -0.282 0.000 1.240 19 W CB 0.268 29.564 29.460 -0.273 0.000 1.141 19 W HN -0.098 nan 8.180 nan 0.000 0.579 20 R N 1.769 122.189 120.500 -0.134 0.000 2.490 20 R HA 0.095 4.437 4.340 0.003 0.000 0.278 20 R C 1.031 177.363 176.300 0.052 0.000 1.069 20 R CA -0.399 55.561 56.100 -0.233 0.000 1.080 20 R CB 0.530 30.709 30.300 -0.200 0.000 1.030 20 R HN 0.692 nan 8.270 nan 0.000 0.491 21 W N 0.803 122.147 121.300 0.073 0.000 2.321 21 W HA -0.245 4.417 4.660 0.003 0.000 0.306 21 W C 1.936 178.463 176.519 0.014 0.000 1.217 21 W CA 0.188 57.565 57.345 0.053 0.000 1.257 21 W CB -0.276 29.231 29.460 0.080 0.000 1.145 21 W HN 0.432 nan 8.180 nan 0.000 0.509 22 V N 1.014 121.065 119.914 0.227 0.000 2.490 22 V HA -0.254 3.868 4.120 0.003 0.000 0.250 22 V C 1.672 177.813 176.094 0.078 0.000 1.061 22 V CA 2.288 64.659 62.300 0.117 0.000 1.064 22 V CB -0.490 31.372 31.823 0.064 0.000 0.670 22 V HN 0.066 nan 8.190 nan 0.000 0.461 23 D N -0.265 120.171 120.400 0.059 0.000 2.194 23 D HA -0.028 4.614 4.640 0.003 0.000 0.204 23 D C 2.051 178.483 176.300 0.219 0.000 0.964 23 D CA 1.356 55.380 54.000 0.039 0.000 0.846 23 D CB 0.011 40.693 40.800 -0.196 0.000 0.962 23 D HN 0.486 nan 8.370 nan 0.000 0.490 24 I N 1.258 121.990 120.570 0.270 0.000 2.252 24 I HA -0.209 3.963 4.170 0.003 0.000 0.245 24 I C 2.531 178.693 176.117 0.074 0.000 1.102 24 I CA 0.732 62.147 61.300 0.191 0.000 1.385 24 I CB -0.185 37.918 38.000 0.171 0.000 1.064 24 I HN -0.098 nan 8.210 nan 0.000 0.414 25 A N 1.214 124.071 122.820 0.062 0.000 1.883 25 A HA -0.188 4.133 4.320 0.003 0.000 0.217 25 A C 2.305 179.904 177.584 0.025 0.000 1.186 25 A CA 1.533 53.575 52.037 0.008 0.000 0.624 25 A CB -0.895 18.110 19.000 0.009 0.000 0.822 25 A HN 0.370 nan 8.150 nan 0.000 0.444 26 L N -1.177 120.078 121.223 0.052 0.000 2.017 26 L HA -0.200 4.142 4.340 0.003 0.000 0.208 26 L C 2.684 179.601 176.870 0.078 0.000 1.073 26 L CA 1.781 56.654 54.840 0.054 0.000 0.745 26 L CB -0.523 41.564 42.059 0.047 0.000 0.894 26 L HN 0.442 nan 8.230 nan 0.000 0.432 27 E N -0.235 120.033 120.200 0.114 0.000 2.118 27 E HA -0.222 4.129 4.350 0.003 0.000 0.195 27 E C 2.253 178.906 176.600 0.089 0.000 0.992 27 E CA 1.565 58.047 56.400 0.137 0.000 0.804 27 E CB -0.287 29.506 29.700 0.155 0.000 0.741 27 E HN 0.431 nan 8.360 nan 0.000 0.458 28 c N 0.528 119.144 118.600 0.026 0.000 2.413 28 c HA -0.125 4.446 4.570 0.003 0.000 0.276 28 c C 2.329 176.430 174.090 0.019 0.000 1.236 28 c CA 1.324 57.651 56.329 -0.004 0.000 1.735 28 c CB -0.903 41.576 42.510 -0.052 0.000 2.031 28 c HN 0.544 nan 8.230 nan 0.000 0.474 29 E N 0.387 120.603 120.200 0.027 0.000 2.112 29 E HA -0.135 4.217 4.350 0.003 0.000 0.190 29 E C 2.314 178.946 176.600 0.053 0.000 0.979 29 E CA 0.780 57.197 56.400 0.029 0.000 0.814 29 E CB -0.254 29.460 29.700 0.022 0.000 0.762 29 E HN 0.708 nan 8.360 nan 0.000 0.460 30 R N -0.765 119.787 120.500 0.086 0.000 2.246 30 R HA -0.001 4.341 4.340 0.003 0.000 0.199 30 R C 1.189 177.601 176.300 0.186 0.000 0.984 30 R CA 0.954 57.123 56.100 0.114 0.000 1.015 30 R CB 0.055 30.424 30.300 0.115 0.000 0.930 30 R HN 0.236 nan 8.270 nan 0.000 0.475 31 Y N 0.099 120.423 120.300 0.040 0.000 3.087 31 Y HA 0.258 4.809 4.550 0.003 0.000 0.227 31 Y C 1.758 177.700 175.900 0.071 0.000 1.015 31 Y CA -0.230 57.904 58.100 0.055 0.000 1.399 31 Y CB 0.136 38.626 38.460 0.050 0.000 1.483 31 Y HN -0.156 nan 8.280 nan 0.000 0.420 32 L N 0.727 122.030 121.223 0.132 0.000 2.013 32 L HA -0.246 4.095 4.340 0.003 0.000 0.212 32 L C 2.646 179.576 176.870 0.101 0.000 1.073 32 L CA 1.739 56.616 54.840 0.062 0.000 0.753 32 L CB -0.993 41.059 42.059 -0.011 0.000 0.890 32 L HN 0.409 nan 8.230 nan 0.000 0.432 33 A N 0.557 123.403 122.820 0.043 0.000 1.845 33 A HA -0.113 4.209 4.320 0.003 0.000 0.215 33 A C 0.200 177.788 177.584 0.007 0.000 1.195 33 A CA 1.823 53.875 52.037 0.025 0.000 0.616 33 A CB -1.956 17.047 19.000 0.005 0.000 0.832 33 A HN 0.348 nan 8.150 nan 0.000 0.443 34 P HA -0.122 nan 4.420 nan 0.000 0.220 34 P C 0.523 177.784 177.300 -0.065 0.000 1.148 34 P CA 1.032 64.110 63.100 -0.037 0.000 0.803 34 P CB -0.037 31.643 31.700 -0.034 0.000 0.782 35 K N -0.899 119.441 120.400 -0.100 0.000 2.417 35 K HA 0.207 4.528 4.320 0.003 0.000 0.196 35 K C 1.329 177.903 176.600 -0.043 0.000 1.023 35 K CA 0.519 56.745 56.287 -0.101 0.000 1.122 35 K CB -0.520 31.816 32.500 -0.273 0.000 0.850 35 K HN 0.244 nan 8.250 nan 0.000 0.521 36 G N 1.596 110.392 108.800 -0.007 0.000 2.143 36 G HA2 -0.264 3.697 3.960 0.003 0.000 0.248 36 G HA3 -0.264 3.697 3.960 0.003 0.000 0.248 36 G C -0.113 174.732 174.900 -0.091 0.000 0.991 36 G CA -0.287 44.776 45.100 -0.062 0.000 0.689 36 G HN 0.191 nan 8.290 nan 0.000 0.522 37 F N 0.443 120.370 119.950 -0.039 0.000 2.429 37 F HA 0.506 5.035 4.527 0.003 0.000 0.348 37 F C 1.809 177.610 175.800 0.001 0.000 1.109 37 F CA 0.851 58.844 58.000 -0.012 0.000 1.232 37 F CB 1.301 40.308 39.000 0.011 0.000 1.157 37 F HN -0.009 nan 8.300 nan 0.000 0.564 38 G N 1.204 110.107 108.800 0.171 0.000 2.426 38 G HA2 0.404 4.365 3.960 0.003 0.000 0.214 38 G HA3 0.404 4.365 3.960 0.003 0.000 0.214 38 G C 0.469 175.495 174.900 0.211 0.000 1.156 38 G CA 0.659 45.857 45.100 0.163 0.000 0.802 38 G HN 1.011 nan 8.290 nan 0.000 0.534 39 G N -2.010 106.948 108.800 0.262 0.000 2.495 39 G HA2 0.465 4.426 3.960 0.003 0.000 0.294 39 G HA3 0.465 4.426 3.960 0.003 0.000 0.294 39 G C -2.209 172.831 174.900 0.232 0.000 1.397 39 G CA -0.298 44.974 45.100 0.286 0.000 0.790 39 G HN 0.448 nan 8.290 nan 0.000 0.486 40 V N 0.386 120.422 119.914 0.205 0.000 2.638 40 V HA 0.554 4.676 4.120 0.003 0.000 0.306 40 V C -0.233 176.006 176.094 0.242 0.000 1.052 40 V CA -0.660 61.710 62.300 0.117 0.000 0.885 40 V CB 1.667 33.461 31.823 -0.049 0.000 0.999 40 V HN 0.846 nan 8.190 nan 0.000 0.424 41 Q N 3.473 123.421 119.800 0.247 0.000 2.303 41 Q HA 0.634 4.976 4.340 0.003 0.000 0.257 41 Q C -0.661 175.523 176.000 0.306 0.000 0.941 41 Q CA -0.451 55.523 55.803 0.285 0.000 0.931 41 Q CB 1.832 30.683 28.738 0.188 0.000 1.215 41 Q HN 0.799 nan 8.270 nan 0.000 0.437 42 V N 1.051 121.133 119.914 0.281 0.000 2.966 42 V HA 0.597 4.719 4.120 0.003 0.000 0.317 42 V C 0.129 176.489 176.094 0.444 0.000 1.070 42 V CA -0.843 61.691 62.300 0.388 0.000 1.008 42 V CB 1.653 33.696 31.823 0.366 0.000 1.070 42 V HN 0.758 nan 8.190 nan 0.000 0.457 43 S N 2.379 118.396 115.700 0.528 0.000 2.600 43 S HA 0.364 4.836 4.470 0.003 0.000 0.265 43 S C -2.386 172.430 174.600 0.360 0.000 1.325 43 S CA -0.405 58.048 58.200 0.421 0.000 1.002 43 S CB 0.300 63.689 63.200 0.314 0.000 0.921 43 S HN 0.839 nan 8.310 nan 0.000 0.554 44 P HA 0.035 nan 4.420 nan 0.000 0.258 44 P C -1.908 175.529 177.300 0.227 0.000 1.172 44 P CA -0.627 62.548 63.100 0.125 0.000 0.762 44 P CB 0.095 31.742 31.700 -0.089 0.000 0.764 45 P HA -0.031 nan 4.420 nan 0.000 0.255 45 P C -0.301 177.071 177.300 0.121 0.000 1.248 45 P CA 0.508 63.763 63.100 0.258 0.000 0.807 45 P CB 0.250 31.792 31.700 -0.264 0.000 1.150 46 N N 0.574 119.328 118.700 0.091 0.000 2.508 46 N HA 0.058 4.800 4.740 0.003 0.000 0.285 46 N C -0.217 175.267 175.510 -0.043 0.000 1.144 46 N CA -0.477 52.576 53.050 0.005 0.000 0.978 46 N CB 1.426 39.846 38.487 -0.112 0.000 1.180 46 N HN -0.036 nan 8.380 nan 0.000 0.484 47 E N 0.744 120.902 120.200 -0.069 0.000 2.529 47 E HA -0.111 4.240 4.350 0.003 0.000 0.259 47 E C -0.399 176.113 176.600 -0.147 0.000 0.966 47 E CA 0.064 56.410 56.400 -0.089 0.000 0.937 47 E CB 0.272 29.922 29.700 -0.083 0.000 0.923 47 E HN 0.732 nan 8.360 nan 0.000 0.468 48 N N 2.564 121.180 118.700 -0.140 0.000 2.577 48 N HA 0.263 5.005 4.740 0.003 0.000 0.285 48 N C -0.929 174.462 175.510 -0.199 0.000 1.309 48 N CA -0.823 52.125 53.050 -0.169 0.000 0.798 48 N CB 1.463 39.872 38.487 -0.130 0.000 1.463 48 N HN 0.311 nan 8.380 nan 0.000 0.518 49 V N -0.178 119.605 119.914 -0.218 0.000 2.614 49 V HA 0.501 4.623 4.120 0.003 0.000 0.291 49 V C 0.139 176.162 176.094 -0.118 0.000 1.049 49 V CA -0.449 61.733 62.300 -0.196 0.000 1.038 49 V CB 0.220 31.945 31.823 -0.163 0.000 0.980 49 V HN 0.864 nan 8.190 nan 0.000 0.481 50 A N 8.097 130.877 122.820 -0.067 0.000 2.310 50 A HA 0.601 4.923 4.320 0.003 0.000 0.300 50 A C -0.184 177.272 177.584 -0.213 0.000 1.269 50 A CA -0.393 51.531 52.037 -0.188 0.000 0.909 50 A CB -0.291 18.657 19.000 -0.087 0.000 1.144 50 A HN 0.838 nan 8.150 nan 0.000 0.540 51 I N 2.743 123.093 120.570 -0.366 0.000 2.315 51 I HA 0.186 4.357 4.170 0.003 0.000 0.291 51 I C -0.143 175.680 176.117 -0.490 0.000 1.006 51 I CA -0.068 61.060 61.300 -0.286 0.000 1.265 51 I CB 1.057 38.896 38.000 -0.269 0.000 1.387 51 I HN 0.784 nan 8.210 nan 0.000 0.475 52 Y N 3.547 123.777 120.300 -0.116 0.000 2.457 52 Y HA 0.176 4.728 4.550 0.003 0.000 0.263 52 Y C 0.641 176.530 175.900 -0.017 0.000 1.164 52 Y CA -0.178 57.884 58.100 -0.063 0.000 1.274 52 Y CB 0.272 38.745 38.460 0.023 0.000 1.097 52 Y HN 0.510 nan 8.280 nan 0.000 0.523 53 N N 1.189 119.894 118.700 0.008 0.000 2.581 53 N HA 0.217 4.958 4.740 0.003 0.000 0.279 53 N C -2.870 172.550 175.510 -0.150 0.000 1.124 53 N CA -1.757 51.258 53.050 -0.058 0.000 0.833 53 N CB 1.260 39.750 38.487 0.004 0.000 1.338 53 N HN -0.168 nan 8.380 nan 0.000 0.533 54 P HA 0.153 nan 4.420 nan 0.000 0.274 54 P C -0.448 176.644 177.300 -0.347 0.000 1.260 54 P CA -0.353 62.369 63.100 -0.631 0.000 0.793 54 P CB 0.574 31.277 31.700 -1.661 0.000 1.048 55 F N 2.196 121.969 119.950 -0.295 0.000 2.490 55 F HA 0.092 4.620 4.527 0.003 0.000 0.357 55 F C 0.742 176.533 175.800 -0.015 0.000 1.166 55 F CA -0.085 57.889 58.000 -0.042 0.000 1.116 55 F CB -0.297 38.773 39.000 0.117 0.000 1.171 55 F HN 0.213 nan 8.300 nan 0.000 0.576 56 R N 3.533 123.599 120.500 -0.723 0.000 3.092 56 R HA -0.163 4.179 4.340 0.003 0.000 0.245 56 R C -2.618 173.465 176.300 -0.363 0.000 0.881 56 R CA 0.254 55.954 56.100 -0.667 0.000 0.614 56 R CB -2.409 27.393 30.300 -0.829 0.000 1.128 56 R HN 0.404 nan 8.270 nan 0.000 0.483 57 P HA -0.029 nan 4.420 nan 0.000 0.272 57 P C 1.468 178.483 177.300 -0.474 0.000 1.240 57 P CA -0.465 62.340 63.100 -0.492 0.000 0.791 57 P CB 0.247 31.124 31.700 -1.371 0.000 0.978 58 W N 2.589 123.774 121.300 -0.191 0.000 2.374 58 W HA -0.097 4.565 4.660 0.003 0.000 0.288 58 W C 1.617 178.268 176.519 0.219 0.000 1.218 58 W CA 0.731 58.106 57.345 0.050 0.000 1.245 58 W CB -1.739 27.915 29.460 0.323 0.000 1.126 58 W HN 0.453 nan 8.180 nan 0.000 0.545 59 W N 3.441 124.296 121.300 -0.742 0.000 2.961 59 W HA 0.039 4.700 4.660 0.003 0.000 0.240 59 W C 1.533 177.977 176.519 -0.126 0.000 1.305 59 W CA 0.864 57.859 57.345 -0.583 0.000 1.465 59 W CB -1.380 27.397 29.460 -1.138 0.000 1.135 59 W HN 0.221 nan 8.180 nan 0.000 0.688 60 E N 1.837 121.965 120.200 -0.120 0.000 2.204 60 E HA -0.153 4.199 4.350 0.003 0.000 0.194 60 E C 1.827 178.428 176.600 0.000 0.000 0.989 60 E CA 0.729 57.095 56.400 -0.057 0.000 0.824 60 E CB -0.565 28.975 29.700 -0.266 0.000 0.756 60 E HN 0.232 nan 8.360 nan 0.000 0.477 61 R N -0.331 120.166 120.500 -0.005 0.000 2.328 61 R HA -0.045 4.297 4.340 0.003 0.000 0.207 61 R C 0.386 176.520 176.300 -0.276 0.000 1.056 61 R CA 0.734 56.755 56.100 -0.133 0.000 1.016 61 R CB -0.089 30.119 30.300 -0.153 0.000 0.872 61 R HN 0.322 nan 8.270 nan 0.000 0.471 62 Y N 0.312 120.724 120.300 0.187 0.000 2.625 62 Y HA 0.215 4.766 4.550 0.003 0.000 0.285 62 Y C 0.073 176.110 175.900 0.227 0.000 1.168 62 Y CA -0.083 58.159 58.100 0.236 0.000 1.250 62 Y CB 0.579 39.220 38.460 0.301 0.000 1.130 62 Y HN -0.096 nan 8.280 nan 0.000 0.526 63 Q N 1.033 120.936 119.800 0.172 0.000 2.932 63 Q HA 0.280 4.621 4.340 0.003 0.000 0.248 63 Q C -2.753 173.230 176.000 -0.027 0.000 0.982 63 Q CA -2.072 53.805 55.803 0.123 0.000 0.730 63 Q CB 1.505 30.311 28.738 0.113 0.000 1.249 63 Q HN 0.069 nan 8.270 nan 0.000 0.476 64 P HA -0.052 nan 4.420 nan 0.000 0.267 64 P C 0.094 177.236 177.300 -0.264 0.000 1.200 64 P CA 0.117 63.097 63.100 -0.201 0.000 0.772 64 P CB 1.195 32.752 31.700 -0.238 0.000 0.855 65 V N 0.390 120.123 119.914 -0.301 0.000 3.371 65 V HA 0.121 4.242 4.120 0.003 0.000 0.246 65 V C 0.745 176.735 176.094 -0.174 0.000 1.303 65 V CA 1.364 63.518 62.300 -0.243 0.000 1.156 65 V CB 0.541 32.094 31.823 -0.451 0.000 0.929 65 V HN 0.807 nan 8.190 nan 0.000 0.459 66 S N -2.112 113.376 115.700 -0.353 0.000 2.703 66 S HA 0.463 4.935 4.470 0.003 0.000 0.273 66 S C -0.983 173.222 174.600 -0.659 0.000 1.178 66 S CA -0.370 57.551 58.200 -0.465 0.000 0.838 66 S CB 0.940 64.027 63.200 -0.189 0.000 1.178 66 S HN -0.033 nan 8.310 nan 0.000 0.494 67 Y N 0.926 121.086 120.300 -0.234 0.000 2.681 67 Y HA 0.465 5.017 4.550 0.003 0.000 0.267 67 Y C 0.505 176.327 175.900 -0.130 0.000 1.166 67 Y CA -0.813 57.061 58.100 -0.377 0.000 1.209 67 Y CB -0.079 38.097 38.460 -0.473 0.000 1.161 67 Y HN 0.385 nan 8.280 nan 0.000 0.534 68 K N 1.152 121.564 120.400 0.021 0.000 2.350 68 K HA 0.242 4.563 4.320 0.003 0.000 0.279 68 K C -0.167 176.474 176.600 0.069 0.000 1.027 68 K CA -0.174 56.159 56.287 0.077 0.000 0.969 68 K CB 0.811 33.340 32.500 0.048 0.000 0.954 68 K HN 0.181 nan 8.250 nan 0.000 0.474 69 L N 3.731 125.007 121.223 0.088 0.000 2.384 69 L HA 0.140 4.481 4.340 0.003 0.000 0.258 69 L C -0.239 176.698 176.870 0.113 0.000 1.266 69 L CA -0.493 54.367 54.840 0.033 0.000 1.162 69 L CB -0.206 41.791 42.059 -0.103 0.000 1.375 69 L HN 0.594 nan 8.230 nan 0.000 0.420 70 c N 2.229 120.890 118.600 0.102 0.000 2.781 70 c HA 0.665 5.237 4.570 0.003 0.000 0.348 70 c C 0.365 174.488 174.090 0.054 0.000 1.051 70 c CA -0.111 56.276 56.329 0.098 0.000 1.347 70 c CB 0.520 43.073 42.510 0.071 0.000 1.846 70 c HN 0.827 nan 8.230 nan 0.000 0.473 71 T N 2.016 116.598 114.554 0.048 0.000 2.696 71 T HA 0.500 4.852 4.350 0.003 0.000 0.291 71 T C 0.937 175.569 174.700 -0.115 0.000 1.095 71 T CA -0.674 61.404 62.100 -0.036 0.000 1.026 71 T CB 1.063 69.916 68.868 -0.025 0.000 1.390 71 T HN 0.541 nan 8.240 nan 0.000 0.513 72 R N 0.104 120.507 120.500 -0.162 0.000 2.237 72 R HA 0.036 4.378 4.340 0.003 0.000 0.219 72 R C 2.060 178.185 176.300 -0.292 0.000 1.080 72 R CA 0.969 56.956 56.100 -0.188 0.000 0.995 72 R CB -0.388 29.803 30.300 -0.182 0.000 0.875 72 R HN 0.551 nan 8.270 nan 0.000 0.462 73 S N -0.515 114.890 115.700 -0.492 0.000 2.470 73 S HA 0.128 4.600 4.470 0.003 0.000 0.225 73 S C 0.751 174.759 174.600 -0.985 0.000 1.006 73 S CA 0.686 58.325 58.200 -0.935 0.000 0.934 73 S CB 0.705 62.789 63.200 -1.859 0.000 0.778 73 S HN 0.636 nan 8.310 nan 0.000 0.517 74 G N 1.378 109.858 108.800 -0.533 0.000 2.368 74 G HA2 0.155 4.117 3.960 0.003 0.000 0.302 74 G HA3 0.155 4.117 3.960 0.003 0.000 0.302 74 G C -1.265 173.767 174.900 0.220 0.000 1.329 74 G CA -0.695 44.342 45.100 -0.105 0.000 0.935 74 G HN 0.323 nan 8.290 nan 0.000 0.590 75 N N -0.630 118.234 118.700 0.274 0.000 2.495 75 N HA 0.413 5.155 4.740 0.003 0.000 0.294 75 N C 1.101 176.809 175.510 0.330 0.000 1.276 75 N CA 0.126 53.328 53.050 0.254 0.000 0.973 75 N CB 0.785 39.370 38.487 0.164 0.000 1.143 75 N HN 0.741 nan 8.380 nan 0.000 0.589 76 E N -0.970 119.367 120.200 0.229 0.000 2.072 76 E HA -0.208 4.143 4.350 0.003 0.000 0.191 76 E C 0.446 177.180 176.600 0.223 0.000 0.985 76 E CA 1.157 57.685 56.400 0.214 0.000 0.801 76 E CB -0.097 29.709 29.700 0.177 0.000 0.750 76 E HN 0.503 nan 8.360 nan 0.000 0.452 77 D N 0.600 121.112 120.400 0.185 0.000 2.117 77 D HA -0.173 4.469 4.640 0.003 0.000 0.197 77 D C 1.742 178.135 176.300 0.154 0.000 0.987 77 D CA 1.164 55.254 54.000 0.150 0.000 0.829 77 D CB -0.113 40.760 40.800 0.121 0.000 0.961 77 D HN 0.367 nan 8.370 nan 0.000 0.460 78 E N -0.253 120.076 120.200 0.215 0.000 2.106 78 E HA -0.136 4.216 4.350 0.003 0.000 0.192 78 E C 1.914 178.635 176.600 0.201 0.000 0.984 78 E CA 0.311 56.856 56.400 0.242 0.000 0.806 78 E CB -0.152 29.755 29.700 0.344 0.000 0.750 78 E HN 0.212 nan 8.360 nan 0.000 0.458 79 F N 1.800 121.764 119.950 0.023 0.000 2.113 79 F HA -0.115 4.414 4.527 0.003 0.000 0.297 79 F C 2.237 177.883 175.800 -0.256 0.000 1.103 79 F CA 1.435 59.194 58.000 -0.402 0.000 1.248 79 F CB 0.094 38.799 39.000 -0.491 0.000 0.999 79 F HN -0.219 nan 8.300 nan 0.000 0.475 80 R N 0.116 120.606 120.500 -0.016 0.000 2.081 80 R HA -0.199 4.143 4.340 0.003 0.000 0.235 80 R C 2.305 178.541 176.300 -0.106 0.000 1.131 80 R CA 1.419 57.489 56.100 -0.050 0.000 0.960 80 R CB -0.818 29.531 30.300 0.082 0.000 0.856 80 R HN 0.408 nan 8.270 nan 0.000 0.436 81 N N 0.982 119.651 118.700 -0.051 0.000 2.120 81 N HA -0.210 4.531 4.740 0.003 0.000 0.188 81 N C 1.845 177.292 175.510 -0.106 0.000 1.024 81 N CA 1.349 54.379 53.050 -0.034 0.000 0.852 81 N CB 0.025 38.524 38.487 0.021 0.000 1.003 81 N HN 0.229 nan 8.380 nan 0.000 0.424 82 M N 0.759 120.246 119.600 -0.189 0.000 2.099 82 M HA -0.124 4.358 4.480 0.003 0.000 0.262 82 M C 1.902 177.986 176.300 -0.360 0.000 1.067 82 M CA 1.322 56.475 55.300 -0.244 0.000 1.124 82 M CB -0.090 32.337 32.600 -0.288 0.000 1.353 82 M HN -0.050 nan 8.290 nan 0.000 0.410 83 V N 0.692 120.285 119.914 -0.534 0.000 2.343 83 V HA -0.261 3.861 4.120 0.003 0.000 0.247 83 V C 2.341 178.154 176.094 -0.468 0.000 1.051 83 V CA 2.352 64.321 62.300 -0.550 0.000 1.036 83 V CB -1.313 30.152 31.823 -0.597 0.000 0.654 83 V HN 0.591 nan 8.190 nan 0.000 0.451 84 T N -0.324 114.062 114.554 -0.279 0.000 2.674 84 T HA -0.198 4.153 4.350 0.003 0.000 0.265 84 T C 2.090 176.715 174.700 -0.125 0.000 1.039 84 T CA 1.656 63.687 62.100 -0.115 0.000 1.150 84 T CB -0.250 68.680 68.868 0.104 0.000 0.864 84 T HN 0.403 nan 8.240 nan 0.000 0.427 85 R N 0.041 120.477 120.500 -0.107 0.000 2.081 85 R HA -0.055 4.286 4.340 0.003 0.000 0.235 85 R C 2.787 179.008 176.300 -0.131 0.000 1.131 85 R CA 1.402 57.456 56.100 -0.077 0.000 0.960 85 R CB -0.728 29.541 30.300 -0.053 0.000 0.856 85 R HN 0.387 nan 8.270 nan 0.000 0.436 86 c N 0.479 118.952 118.600 -0.211 0.000 2.453 86 c HA -0.001 4.571 4.570 0.003 0.000 0.277 86 c C 2.309 176.212 174.090 -0.311 0.000 1.262 86 c CA 0.356 56.548 56.329 -0.228 0.000 1.718 86 c CB -0.939 41.418 42.510 -0.256 0.000 2.031 86 c HN 0.509 nan 8.230 nan 0.000 0.480 87 N N 1.683 120.066 118.700 -0.527 0.000 2.120 87 N HA -0.095 4.646 4.740 0.003 0.000 0.188 87 N C 1.292 176.517 175.510 -0.475 0.000 1.024 87 N CA 1.143 53.704 53.050 -0.815 0.000 0.852 87 N CB -0.650 36.684 38.487 -1.922 0.000 1.003 87 N HN 0.508 nan 8.380 nan 0.000 0.424 88 N N 0.221 118.808 118.700 -0.188 0.000 2.443 88 N HA -0.060 4.681 4.740 0.003 0.000 0.184 88 N C 1.048 176.556 175.510 -0.005 0.000 1.037 88 N CA 0.394 53.484 53.050 0.067 0.000 0.896 88 N CB 0.114 38.676 38.487 0.126 0.000 0.959 88 N HN 0.122 nan 8.380 nan 0.000 0.442 89 V N -1.455 118.417 119.914 -0.070 0.000 3.483 89 V HA 0.353 4.475 4.120 0.003 0.000 0.301 89 V C 1.340 177.397 176.094 -0.062 0.000 1.389 89 V CA 0.399 62.670 62.300 -0.048 0.000 1.101 89 V CB -0.039 31.760 31.823 -0.039 0.000 0.971 89 V HN 0.294 nan 8.190 nan 0.000 0.434 90 G N 0.764 109.501 108.800 -0.106 0.000 2.143 90 G HA2 -0.210 3.751 3.960 0.003 0.000 0.249 90 G HA3 -0.210 3.751 3.960 0.003 0.000 0.249 90 G C 0.062 174.905 174.900 -0.094 0.000 0.981 90 G CA 0.139 45.178 45.100 -0.102 0.000 0.665 90 G HN 0.475 nan 8.290 nan 0.000 0.528 91 V N 2.291 122.131 119.914 -0.122 0.000 2.357 91 V HA 0.584 4.706 4.120 0.003 0.000 0.284 91 V C 0.585 176.582 176.094 -0.161 0.000 1.018 91 V CA -1.297 60.952 62.300 -0.085 0.000 0.841 91 V CB 1.411 33.198 31.823 -0.060 0.000 0.991 91 V HN 0.317 nan 8.190 nan 0.000 0.437 92 R N 4.090 124.520 120.500 -0.117 0.000 2.615 92 R HA 0.528 4.869 4.340 0.003 0.000 0.270 92 R C -0.547 175.537 176.300 -0.360 0.000 1.081 92 R CA -0.655 55.290 56.100 -0.257 0.000 1.154 92 R CB 0.846 30.995 30.300 -0.251 0.000 1.063 92 R HN 0.430 nan 8.270 nan 0.000 0.519 93 I N 2.622 122.856 120.570 -0.560 0.000 2.436 93 I HA 0.290 4.462 4.170 0.003 0.000 0.289 93 I C -0.737 174.973 176.117 -0.679 0.000 1.010 93 I CA -0.885 60.130 61.300 -0.475 0.000 1.098 93 I CB 1.244 38.985 38.000 -0.432 0.000 1.266 93 I HN 0.425 nan 8.210 nan 0.000 0.434 94 Y N 4.701 124.962 120.300 -0.065 0.000 2.350 94 Y HA 0.473 5.025 4.550 0.003 0.000 0.338 94 Y C 0.203 176.060 175.900 -0.072 0.000 0.961 94 Y CA -0.917 57.140 58.100 -0.071 0.000 1.100 94 Y CB 1.956 40.512 38.460 0.160 0.000 1.179 94 Y HN 0.177 nan 8.280 nan 0.000 0.454 95 V N 3.070 122.932 119.914 -0.087 0.000 2.509 95 V HA 0.105 4.227 4.120 0.003 0.000 0.284 95 V C -0.159 176.017 176.094 0.135 0.000 1.047 95 V CA -0.709 61.614 62.300 0.039 0.000 0.952 95 V CB 1.428 33.257 31.823 0.009 0.000 0.988 95 V HN 0.667 nan 8.190 nan 0.000 0.469 96 D N 4.200 124.697 120.400 0.162 0.000 2.352 96 D HA 0.324 4.966 4.640 0.003 0.000 0.245 96 D C 0.090 176.505 176.300 0.192 0.000 1.224 96 D CA -0.059 54.033 54.000 0.152 0.000 0.879 96 D CB 1.192 42.105 40.800 0.190 0.000 1.057 96 D HN 0.678 nan 8.370 nan 0.000 0.491 97 A N 4.209 127.136 122.820 0.178 0.000 2.279 97 A HA 0.383 4.704 4.320 0.003 0.000 0.306 97 A C -0.095 177.564 177.584 0.124 0.000 1.300 97 A CA -0.661 51.480 52.037 0.174 0.000 0.925 97 A CB 0.565 19.599 19.000 0.057 0.000 1.152 97 A HN 0.380 nan 8.150 nan 0.000 0.544 98 V N 5.619 125.609 119.914 0.126 0.000 2.284 98 V HA 0.152 4.274 4.120 0.003 0.000 0.260 98 V C 0.887 176.956 176.094 -0.041 0.000 1.084 98 V CA 0.256 62.579 62.300 0.038 0.000 0.894 98 V CB -0.410 31.429 31.823 0.025 0.000 1.119 98 V HN 0.872 nan 8.190 nan 0.000 0.484 99 I N 0.528 121.063 120.570 -0.057 0.000 4.154 99 I HA 0.334 4.506 4.170 0.003 0.000 0.334 99 I C 1.515 177.587 176.117 -0.075 0.000 1.371 99 I CA 0.222 61.495 61.300 -0.046 0.000 1.110 99 I CB 0.137 38.112 38.000 -0.040 0.000 1.085 99 I HN 0.479 nan 8.210 nan 0.000 0.398 100 N N 1.588 120.214 118.700 -0.123 0.000 2.354 100 N HA -0.066 4.676 4.740 0.003 0.000 0.179 100 N C 0.569 176.102 175.510 0.038 0.000 1.021 100 N CA 0.977 54.032 53.050 0.008 0.000 0.887 100 N CB 0.186 38.785 38.487 0.186 0.000 0.974 100 N HN 0.681 nan 8.380 nan 0.000 0.437 101 H N -3.735 115.359 119.070 0.040 0.000 2.933 101 H HA 0.312 4.870 4.556 0.003 0.000 0.310 101 H C -0.473 174.852 175.328 -0.005 0.000 1.351 101 H CA -0.868 55.197 56.048 0.029 0.000 1.137 101 H CB 0.489 30.266 29.762 0.024 0.000 1.853 101 H HN -0.184 nan 8.280 nan 0.000 0.539 102 M N 0.682 120.358 119.600 0.126 0.000 2.325 102 M HA 0.321 4.803 4.480 0.003 0.000 0.220 102 M C 0.982 177.333 176.300 0.085 0.000 0.728 102 M CA -0.336 54.914 55.300 -0.084 0.000 1.790 102 M CB 0.145 32.457 32.600 -0.481 0.000 1.150 102 M HN 0.879 nan 8.290 nan 0.000 0.887 103 C N -0.138 119.198 119.300 0.060 0.000 2.517 103 C HA 0.818 5.280 4.460 0.003 0.000 0.357 103 C C 0.956 176.013 174.990 0.112 0.000 1.485 103 C CA -0.911 58.180 59.018 0.122 0.000 2.148 103 C CB -0.499 27.315 27.740 0.123 0.000 2.019 103 C HN 0.826 nan 8.230 nan 0.000 0.576 104 G N 1.137 109.989 108.800 0.087 0.000 2.365 104 G HA2 0.253 4.215 3.960 0.003 0.000 0.249 104 G HA3 0.253 4.215 3.960 0.003 0.000 0.249 104 G C 0.612 175.543 174.900 0.052 0.000 1.288 104 G CA 0.370 45.491 45.100 0.036 0.000 0.887 104 G HN 1.067 nan 8.290 nan 0.000 0.524 105 N N 1.397 120.101 118.700 0.006 0.000 2.348 105 N HA -0.075 4.667 4.740 0.003 0.000 0.185 105 N C 1.710 177.217 175.510 -0.005 0.000 1.019 105 N CA 1.528 54.572 53.050 -0.009 0.000 0.880 105 N CB 0.094 38.557 38.487 -0.041 0.000 0.965 105 N HN 0.439 nan 8.380 nan 0.000 0.437 106 A N -0.018 122.802 122.820 -0.001 0.000 2.307 106 A HA 0.326 4.648 4.320 0.003 0.000 0.218 106 A C 0.275 177.868 177.584 0.015 0.000 1.228 106 A CA -0.406 51.630 52.037 -0.003 0.000 0.857 106 A CB -0.073 18.920 19.000 -0.011 0.000 0.897 106 A HN 0.124 nan 8.150 nan 0.000 0.495 107 V N 1.181 121.124 119.914 0.048 0.000 2.686 107 V HA 0.148 4.270 4.120 0.003 0.000 0.295 107 V C 0.787 176.891 176.094 0.018 0.000 1.055 107 V CA -0.236 62.112 62.300 0.080 0.000 1.050 107 V CB 1.335 33.273 31.823 0.191 0.000 0.984 107 V HN 0.393 nan 8.190 nan 0.000 0.482 108 S N 3.046 118.736 115.700 -0.016 0.000 2.562 108 S HA 0.457 4.929 4.470 0.003 0.000 0.281 108 S C 0.469 174.900 174.600 -0.283 0.000 1.333 108 S CA -0.192 57.946 58.200 -0.105 0.000 1.052 108 S CB 0.968 64.124 63.200 -0.073 0.000 0.884 108 S HN 1.054 nan 8.310 nan 0.000 0.506 109 A N 2.111 124.728 122.820 -0.339 0.000 2.386 109 A HA 0.740 5.062 4.320 0.003 0.000 0.248 109 A C 0.965 178.226 177.584 -0.537 0.000 1.082 109 A CA 0.400 52.084 52.037 -0.589 0.000 0.789 109 A CB -0.257 18.523 19.000 -0.367 0.000 1.025 109 A HN 1.331 nan 8.150 nan 0.000 0.490 110 G N -0.821 107.510 108.800 -0.782 0.000 2.347 110 G HA2 0.389 4.350 3.960 0.003 0.000 0.224 110 G HA3 0.389 4.350 3.960 0.003 0.000 0.224 110 G C 0.028 174.730 174.900 -0.331 0.000 1.318 110 G CA 0.611 45.516 45.100 -0.325 0.000 1.016 110 G HN 1.787 nan 8.290 nan 0.000 0.469 111 T N -2.400 112.137 114.554 -0.029 0.000 3.380 111 T HA 0.540 4.891 4.350 0.003 0.000 0.289 111 T C 0.632 175.455 174.700 0.206 0.000 1.012 111 T CA 0.957 63.142 62.100 0.142 0.000 0.944 111 T CB 0.688 69.651 68.868 0.157 0.000 1.172 111 T HN 1.153 nan 8.240 nan 0.000 0.502 112 S N 2.801 118.648 115.700 0.246 0.000 4.120 112 S HA 0.469 4.941 4.470 0.003 0.000 0.196 112 S C 0.273 175.069 174.600 0.327 0.000 1.447 112 S CA -0.547 57.818 58.200 0.275 0.000 0.939 112 S CB -0.960 62.391 63.200 0.253 0.000 1.496 112 S HN 0.775 nan 8.310 nan 0.000 0.460 113 S N 0.922 116.763 115.700 0.234 0.000 2.599 113 S HA 0.398 4.870 4.470 0.003 0.000 0.294 113 S C 1.147 175.771 174.600 0.040 0.000 1.094 113 S CA -0.347 57.900 58.200 0.078 0.000 0.931 113 S CB 1.083 64.310 63.200 0.044 0.000 1.093 113 S HN 0.455 nan 8.310 nan 0.000 0.488 114 T N -3.050 111.489 114.554 -0.025 0.000 3.025 114 T HA -0.086 4.266 4.350 0.003 0.000 0.270 114 T C 1.084 175.789 174.700 0.008 0.000 1.126 114 T CA 1.028 63.115 62.100 -0.023 0.000 1.105 114 T CB -0.636 68.197 68.868 -0.058 0.000 0.884 114 T HN 0.637 nan 8.240 nan 0.000 0.522 115 c N 0.634 119.248 118.600 0.022 0.000 3.386 115 c HA 0.678 5.250 4.570 0.003 0.000 0.279 115 c C 2.030 176.157 174.090 0.063 0.000 1.508 115 c CA -0.159 56.194 56.329 0.041 0.000 1.801 115 c CB -0.960 41.572 42.510 0.036 0.000 2.798 115 c HN 0.892 nan 8.230 nan 0.000 0.605 116 G N 1.571 110.421 108.800 0.083 0.000 2.184 116 G HA2 -0.231 3.731 3.960 0.003 0.000 0.264 116 G HA3 -0.231 3.731 3.960 0.003 0.000 0.264 116 G C 0.243 175.227 174.900 0.141 0.000 0.975 116 G CA 0.623 45.788 45.100 0.109 0.000 0.642 116 G HN 0.586 nan 8.290 nan 0.000 0.536 117 S N -0.306 115.477 115.700 0.138 0.000 2.568 117 S HA 0.413 4.884 4.470 0.003 0.000 0.282 117 S C 0.040 174.810 174.600 0.284 0.000 1.338 117 S CA -0.250 58.053 58.200 0.172 0.000 1.045 117 S CB 0.829 64.099 63.200 0.116 0.000 0.873 117 S HN 0.574 nan 8.310 nan 0.000 0.516 118 Y N 3.672 124.064 120.300 0.153 0.000 2.301 118 Y HA 0.557 5.108 4.550 0.002 0.000 0.325 118 Y C -0.489 175.537 175.900 0.209 0.000 1.203 118 Y CA -0.929 57.245 58.100 0.122 0.000 1.255 118 Y CB 0.414 38.880 38.460 0.012 0.000 1.232 118 Y HN 0.577 nan 8.280 nan 0.000 0.501 119 F N 3.054 122.339 119.950 -1.108 0.000 2.665 119 F HA 0.419 4.947 4.527 0.003 0.000 0.308 119 F C -1.958 173.177 175.800 -1.110 0.000 1.112 119 F CA -1.417 56.014 58.000 -0.948 0.000 0.972 119 F CB 1.232 39.893 39.000 -0.564 0.000 1.295 119 F HN 0.423 nan 8.300 nan 0.000 0.440 120 N N 3.166 121.337 118.700 -0.882 0.000 2.648 120 N HA 0.402 5.143 4.740 0.003 0.000 0.261 120 N C -2.532 172.702 175.510 -0.460 0.000 1.138 120 N CA -2.116 50.565 53.050 -0.616 0.000 0.804 120 N CB 2.047 40.341 38.487 -0.322 0.000 1.237 120 N HN 0.297 nan 8.380 nan 0.000 0.532 121 P HA -0.050 nan 4.420 nan 0.000 0.215 121 P C 1.301 178.531 177.300 -0.117 0.000 1.153 121 P CA 1.199 64.226 63.100 -0.122 0.000 0.853 121 P CB 0.254 31.971 31.700 0.028 0.000 0.788 122 G N -0.059 108.670 108.800 -0.119 0.000 2.446 122 G HA2 -0.262 3.699 3.960 0.003 0.000 0.217 122 G HA3 -0.262 3.699 3.960 0.003 0.000 0.217 122 G C 1.554 176.415 174.900 -0.065 0.000 1.168 122 G CA 1.429 46.480 45.100 -0.080 0.000 0.771 122 G HN 0.425 nan 8.290 nan 0.000 0.551 123 S N -0.824 114.832 115.700 -0.074 0.000 2.593 123 S HA 0.211 4.682 4.470 0.003 0.000 0.217 123 S C 1.111 175.709 174.600 -0.004 0.000 0.966 123 S CA 0.405 58.588 58.200 -0.029 0.000 0.914 123 S CB 0.105 63.294 63.200 -0.020 0.000 0.776 123 S HN 0.430 nan 8.310 nan 0.000 0.523 124 R N 1.186 121.652 120.500 -0.057 0.000 3.422 124 R HA -0.101 4.241 4.340 0.003 0.000 0.267 124 R C -1.589 174.846 176.300 0.225 0.000 1.074 124 R CA 0.946 57.056 56.100 0.017 0.000 0.718 124 R CB -2.032 28.261 30.300 -0.013 0.000 1.157 124 R HN 0.513 nan 8.270 nan 0.000 0.440 125 D N 0.242 120.624 120.400 -0.030 0.000 2.381 125 D HA 0.211 4.852 4.640 0.003 0.000 0.235 125 D C -0.383 175.817 176.300 -0.167 0.000 1.068 125 D CA -0.124 53.911 54.000 0.059 0.000 0.832 125 D CB 0.652 41.481 40.800 0.048 0.000 1.101 125 D HN 0.010 nan 8.370 nan 0.000 0.515 126 F N 3.070 123.172 119.950 0.254 0.000 2.531 126 F HA 0.227 4.756 4.527 0.002 0.000 0.333 126 F C -1.339 174.549 175.800 0.146 0.000 1.292 126 F CA -1.693 56.431 58.000 0.206 0.000 1.184 126 F CB 1.489 40.639 39.000 0.251 0.000 1.426 126 F HN 0.162 nan 8.300 nan 0.000 0.559 127 P HA -0.224 nan 4.420 nan 0.000 0.222 127 P C 1.311 178.688 177.300 0.129 0.000 1.142 127 P CA 1.285 64.490 63.100 0.176 0.000 0.788 127 P CB 0.313 32.118 31.700 0.176 0.000 0.767 128 A N -0.585 122.312 122.820 0.129 0.000 2.168 128 A HA 0.026 4.348 4.320 0.003 0.000 0.215 128 A C 2.242 179.824 177.584 -0.004 0.000 1.152 128 A CA 0.891 52.967 52.037 0.066 0.000 0.716 128 A CB -1.030 18.007 19.000 0.061 0.000 0.794 128 A HN 0.103 nan 8.150 nan 0.000 0.465 129 V N 0.413 120.297 119.914 -0.049 0.000 2.326 129 V HA 0.047 4.168 4.120 0.003 0.000 0.238 129 V C -1.504 174.527 176.094 -0.105 0.000 1.038 129 V CA 1.223 63.405 62.300 -0.197 0.000 1.032 129 V CB -0.829 30.630 31.823 -0.607 0.000 0.675 129 V HN 0.484 nan 8.190 nan 0.000 0.467 130 P HA 0.418 nan 4.420 nan 0.000 0.296 130 P C -2.011 175.362 177.300 0.122 0.000 1.310 130 P CA -0.291 62.838 63.100 0.048 0.000 0.900 130 P CB 1.913 33.684 31.700 0.118 0.000 1.111 131 Y N -0.184 120.297 120.300 0.301 0.000 2.524 131 Y HA 0.538 5.089 4.550 0.003 0.000 0.344 131 Y C 1.003 177.121 175.900 0.364 0.000 1.012 131 Y CA -0.428 57.857 58.100 0.308 0.000 1.068 131 Y CB 2.286 40.880 38.460 0.222 0.000 1.249 131 Y HN 0.486 nan 8.280 nan 0.000 0.468 132 S N -1.136 114.865 115.700 0.502 0.000 2.732 132 S HA 0.568 5.040 4.470 0.003 0.000 0.293 132 S C 0.978 175.891 174.600 0.522 0.000 1.159 132 S CA -0.344 58.095 58.200 0.399 0.000 0.847 132 S CB 1.239 64.529 63.200 0.150 0.000 1.169 132 S HN 0.847 nan 8.310 nan 0.000 0.501 133 G N -0.249 108.800 108.800 0.415 0.000 2.499 133 G HA2 -0.154 3.807 3.960 0.003 0.000 0.221 133 G HA3 -0.154 3.807 3.960 0.003 0.000 0.221 133 G C 0.569 175.814 174.900 0.574 0.000 1.109 133 G CA 0.504 45.898 45.100 0.490 0.000 0.749 133 G HN 0.685 nan 8.290 nan 0.000 0.568 134 W N 1.062 122.474 121.300 0.186 0.000 2.961 134 W HA 0.217 4.877 4.660 0.000 0.000 0.240 134 W C 0.780 177.329 176.519 0.050 0.000 1.305 134 W CA -0.107 57.299 57.345 0.101 0.000 1.465 134 W CB 0.230 29.721 29.460 0.052 0.000 1.135 134 W HN 0.187 nan 8.180 nan 0.000 0.688 135 D N -1.673 118.844 120.400 0.194 0.000 2.395 135 D HA 0.084 4.726 4.640 0.003 0.000 0.213 135 D C -0.147 175.820 176.300 -0.554 0.000 1.110 135 D CA 0.306 54.197 54.000 -0.182 0.000 0.835 135 D CB 0.028 40.650 40.800 -0.296 0.000 0.965 135 D HN -0.047 nan 8.370 nan 0.000 0.505 136 F N 0.328 120.314 119.950 0.061 0.000 2.594 136 F HA 0.332 4.860 4.527 0.002 0.000 0.335 136 F C 1.380 177.203 175.800 0.038 0.000 1.058 136 F CA -1.053 56.962 58.000 0.025 0.000 0.981 136 F CB 0.787 39.817 39.000 0.051 0.000 1.289 136 F HN -0.365 nan 8.300 nan 0.000 0.490 137 N N 0.834 119.675 118.700 0.235 0.000 2.322 137 N HA -0.010 4.731 4.740 0.003 0.000 0.216 137 N C 0.580 176.164 175.510 0.124 0.000 1.144 137 N CA 0.272 53.408 53.050 0.143 0.000 0.830 137 N CB -0.261 38.300 38.487 0.124 0.000 1.034 137 N HN 0.542 nan 8.380 nan 0.000 0.484 138 D N 0.276 120.763 120.400 0.146 0.000 2.158 138 D HA -0.131 4.510 4.640 0.003 0.000 0.197 138 D C 1.779 178.120 176.300 0.069 0.000 0.995 138 D CA 1.094 55.151 54.000 0.096 0.000 0.846 138 D CB -0.002 40.859 40.800 0.101 0.000 0.941 138 D HN 0.362 nan 8.370 nan 0.000 0.456 139 G N 0.433 109.274 108.800 0.067 0.000 2.551 139 G HA2 -0.160 3.802 3.960 0.003 0.000 0.216 139 G HA3 -0.160 3.802 3.960 0.003 0.000 0.216 139 G C 1.692 176.611 174.900 0.031 0.000 1.137 139 G CA 0.138 45.261 45.100 0.038 0.000 0.798 139 G HN 0.214 nan 8.290 nan 0.000 0.536 140 K N -0.499 119.927 120.400 0.044 0.000 2.021 140 K HA 0.034 4.356 4.320 0.003 0.000 0.205 140 K C 1.273 177.903 176.600 0.050 0.000 1.047 140 K CA 0.135 56.450 56.287 0.047 0.000 0.943 140 K CB -0.356 32.187 32.500 0.071 0.000 0.725 140 K HN 0.233 nan 8.250 nan 0.000 0.439 141 c N 3.050 121.683 118.600 0.055 0.000 2.538 141 c HA -0.021 4.551 4.570 0.003 0.000 0.408 141 c C 0.678 174.783 174.090 0.026 0.000 1.421 141 c CA 0.410 56.763 56.329 0.040 0.000 1.642 141 c CB -0.615 41.914 42.510 0.031 0.000 2.553 141 c HN 0.359 nan 8.230 nan 0.000 0.604 142 K N 3.736 124.148 120.400 0.020 0.000 2.618 142 K HA 0.137 4.459 4.320 0.003 0.000 0.207 142 K C 0.692 177.294 176.600 0.004 0.000 1.058 142 K CA -0.066 56.228 56.287 0.013 0.000 1.086 142 K CB 0.414 32.923 32.500 0.015 0.000 0.827 142 K HN 0.899 nan 8.250 nan 0.000 0.481 143 T N -3.760 110.793 114.554 -0.002 0.000 2.847 143 T HA 0.269 4.621 4.350 0.003 0.000 0.279 143 T C 1.446 176.142 174.700 -0.007 0.000 0.984 143 T CA -0.473 61.621 62.100 -0.010 0.000 0.988 143 T CB 1.707 70.561 68.868 -0.024 0.000 1.040 143 T HN 0.122 nan 8.240 nan 0.000 0.528 144 G N 0.410 109.205 108.800 -0.008 0.000 2.394 144 G HA2 -0.141 3.821 3.960 0.003 0.000 0.215 144 G HA3 -0.141 3.821 3.960 0.003 0.000 0.215 144 G C 1.775 176.670 174.900 -0.008 0.000 1.165 144 G CA 0.790 45.886 45.100 -0.006 0.000 0.784 144 G HN 0.940 nan 8.290 nan 0.000 0.535 145 S N -0.476 115.216 115.700 -0.013 0.000 2.461 145 S HA 0.304 4.776 4.470 0.003 0.000 0.228 145 S C 2.029 176.618 174.600 -0.018 0.000 1.005 145 S CA 1.173 59.363 58.200 -0.016 0.000 0.942 145 S CB -0.148 63.039 63.200 -0.021 0.000 0.776 145 S HN 1.588 nan 8.310 nan 0.000 0.514 146 G N 0.522 109.312 108.800 -0.017 0.000 2.195 146 G HA2 -0.187 3.775 3.960 0.003 0.000 0.246 146 G HA3 -0.187 3.775 3.960 0.003 0.000 0.246 146 G C -0.389 174.496 174.900 -0.026 0.000 0.984 146 G CA 0.221 45.313 45.100 -0.014 0.000 0.633 146 G HN 0.584 nan 8.290 nan 0.000 0.525 147 D N -0.285 120.092 120.400 -0.038 0.000 2.384 147 D HA 0.624 5.266 4.640 0.003 0.000 0.250 147 D C 0.902 177.157 176.300 -0.074 0.000 1.029 147 D CA -0.634 53.331 54.000 -0.058 0.000 0.990 147 D CB 0.886 41.651 40.800 -0.059 0.000 1.175 147 D HN 0.221 nan 8.370 nan 0.000 0.532 148 I N 1.365 121.870 120.570 -0.110 0.000 2.533 148 I HA 0.020 4.192 4.170 0.003 0.000 0.284 148 I C 1.138 177.168 176.117 -0.145 0.000 1.109 148 I CA 0.559 61.751 61.300 -0.180 0.000 1.412 148 I CB 0.463 38.282 38.000 -0.302 0.000 1.396 148 I HN 0.360 nan 8.210 nan 0.000 0.543 149 E N 4.180 124.301 120.200 -0.131 0.000 2.421 149 E HA 0.106 4.458 4.350 0.003 0.000 0.209 149 E C 0.277 176.851 176.600 -0.044 0.000 0.871 149 E CA -0.011 56.354 56.400 -0.059 0.000 1.064 149 E CB 0.600 30.279 29.700 -0.035 0.000 1.075 149 E HN 0.629 nan 8.360 nan 0.000 0.513 150 N N -0.128 118.509 118.700 -0.106 0.000 2.448 150 N HA 0.130 4.872 4.740 0.003 0.000 0.279 150 N C -0.699 174.732 175.510 -0.132 0.000 1.025 150 N CA -0.227 52.793 53.050 -0.050 0.000 0.898 150 N CB 0.820 39.293 38.487 -0.024 0.000 1.303 150 N HN -0.085 nan 8.380 nan 0.000 0.495 151 Y N 2.254 122.553 120.300 -0.001 0.000 2.529 151 Y HA 0.129 4.681 4.550 0.003 0.000 0.290 151 Y C 1.130 177.021 175.900 -0.015 0.000 1.177 151 Y CA 0.562 58.656 58.100 -0.009 0.000 1.305 151 Y CB 0.082 38.536 38.460 -0.010 0.000 1.047 151 Y HN 0.633 nan 8.280 nan 0.000 0.522 152 N N -0.396 118.354 118.700 0.083 0.000 2.270 152 N HA -0.046 4.696 4.740 0.003 0.000 0.198 152 N C -0.472 175.051 175.510 0.021 0.000 1.117 152 N CA 0.026 53.108 53.050 0.053 0.000 0.845 152 N CB 0.331 38.846 38.487 0.046 0.000 0.980 152 N HN 0.090 nan 8.380 nan 0.000 0.486 153 D N 0.286 120.682 120.400 -0.008 0.000 2.464 153 D HA 0.310 4.952 4.640 0.003 0.000 0.243 153 D C 0.694 176.968 176.300 -0.043 0.000 1.104 153 D CA -0.603 53.388 54.000 -0.016 0.000 0.883 153 D CB 1.034 41.820 40.800 -0.023 0.000 1.050 153 D HN 0.063 nan 8.370 nan 0.000 0.524 154 A N 2.795 125.601 122.820 -0.023 0.000 1.948 154 A HA -0.193 4.129 4.320 0.003 0.000 0.220 154 A C 2.002 179.502 177.584 -0.141 0.000 1.177 154 A CA 1.999 53.986 52.037 -0.083 0.000 0.636 154 A CB -0.628 18.354 19.000 -0.031 0.000 0.815 154 A HN 0.585 nan 8.150 nan 0.000 0.449 155 T N -0.644 113.935 114.554 0.041 0.000 2.708 155 T HA -0.195 4.156 4.350 0.003 0.000 0.266 155 T C 2.079 176.805 174.700 0.045 0.000 1.037 155 T CA 1.631 63.837 62.100 0.177 0.000 1.146 155 T CB -0.255 68.755 68.868 0.237 0.000 0.865 155 T HN 0.699 nan 8.240 nan 0.000 0.435 156 Q N 0.583 120.374 119.800 -0.016 0.000 2.061 156 Q HA -0.124 4.218 4.340 0.003 0.000 0.204 156 Q C 2.297 178.226 176.000 -0.118 0.000 0.984 156 Q CA 1.462 57.230 55.803 -0.059 0.000 0.846 156 Q CB -0.281 28.403 28.738 -0.089 0.000 0.902 156 Q HN 0.350 nan 8.270 nan 0.000 0.421 157 V N 0.748 120.551 119.914 -0.184 0.000 2.469 157 V HA -0.257 3.865 4.120 0.003 0.000 0.251 157 V C 2.241 178.284 176.094 -0.085 0.000 1.064 157 V CA 2.064 64.257 62.300 -0.179 0.000 1.066 157 V CB -0.471 31.224 31.823 -0.214 0.000 0.667 157 V HN 0.266 nan 8.190 nan 0.000 0.461 158 R N 0.056 120.413 120.500 -0.240 0.000 2.090 158 R HA 0.032 4.374 4.340 0.003 0.000 0.219 158 R C 1.745 178.014 176.300 -0.051 0.000 1.100 158 R CA 1.025 56.935 56.100 -0.317 0.000 0.991 158 R CB -0.396 29.262 30.300 -1.071 0.000 0.893 158 R HN 0.487 nan 8.270 nan 0.000 0.443 159 D N -1.147 119.282 120.400 0.047 0.000 2.367 159 D HA 0.082 4.724 4.640 0.003 0.000 0.207 159 D C 0.061 176.402 176.300 0.067 0.000 1.034 159 D CA 0.274 54.347 54.000 0.121 0.000 0.861 159 D CB 0.235 41.144 40.800 0.181 0.000 0.943 159 D HN 0.081 nan 8.370 nan 0.000 0.515 160 c N 0.849 119.460 118.600 0.018 0.000 2.345 160 c HA 0.467 5.039 4.570 0.003 0.000 0.370 160 c C 0.711 174.783 174.090 -0.030 0.000 1.209 160 c CA -1.000 55.324 56.329 -0.007 0.000 2.133 160 c CB 1.281 43.767 42.510 -0.041 0.000 2.293 160 c HN 0.085 nan 8.230 nan 0.000 0.544 161 R N 1.130 121.605 120.500 -0.042 0.000 2.401 161 R HA 0.294 4.636 4.340 0.003 0.000 0.299 161 R C -0.538 175.675 176.300 -0.145 0.000 1.064 161 R CA -0.421 55.633 56.100 -0.077 0.000 1.000 161 R CB 0.116 30.377 30.300 -0.065 0.000 0.973 161 R HN 0.471 nan 8.270 nan 0.000 0.438 162 L N 4.060 125.142 121.223 -0.235 0.000 2.363 162 L HA 0.057 4.398 4.340 0.003 0.000 0.286 162 L C -0.248 176.465 176.870 -0.263 0.000 1.106 162 L CA 0.746 55.391 54.840 -0.325 0.000 0.859 162 L CB 0.020 41.728 42.059 -0.585 0.000 1.223 162 L HN 0.830 nan 8.230 nan 0.000 0.446 163 T N 3.678 118.126 114.554 -0.177 0.000 4.039 163 T HA -0.154 4.198 4.350 0.003 0.000 0.352 163 T C 1.085 175.690 174.700 -0.159 0.000 0.756 163 T CA 1.252 63.253 62.100 -0.164 0.000 1.923 163 T CB -1.995 66.746 68.868 -0.211 0.000 1.848 163 T HN 1.700 nan 8.240 nan 0.000 0.835 164 G N -1.161 107.562 108.800 -0.128 0.000 2.205 164 G HA2 -0.257 3.705 3.960 0.003 0.000 0.261 164 G HA3 -0.257 3.705 3.960 0.003 0.000 0.261 164 G C -0.007 174.834 174.900 -0.098 0.000 0.980 164 G CA -0.027 45.013 45.100 -0.099 0.000 0.632 164 G HN 0.699 nan 8.290 nan 0.000 0.533 165 L N 1.563 122.696 121.223 -0.150 0.000 2.477 165 L HA 0.336 4.678 4.340 0.003 0.000 0.272 165 L C 1.388 178.233 176.870 -0.043 0.000 1.157 165 L CA -0.114 54.643 54.840 -0.138 0.000 0.889 165 L CB 0.439 42.263 42.059 -0.393 0.000 1.158 165 L HN 0.229 nan 8.230 nan 0.000 0.473 166 L N 3.747 124.973 121.223 0.005 0.000 2.700 166 L HA -0.095 4.247 4.340 0.003 0.000 0.272 166 L C 0.388 177.382 176.870 0.207 0.000 1.176 166 L CA 0.167 55.011 54.840 0.007 0.000 0.961 166 L CB -0.241 41.690 42.059 -0.213 0.000 1.249 166 L HN 0.573 nan 8.230 nan 0.000 0.487 167 D N 4.013 124.541 120.400 0.213 0.000 2.325 167 D HA 0.301 4.943 4.640 0.003 0.000 0.251 167 D C -0.111 176.349 176.300 0.267 0.000 1.196 167 D CA -0.252 53.879 54.000 0.219 0.000 0.866 167 D CB 0.758 41.635 40.800 0.128 0.000 1.101 167 D HN 0.253 nan 8.370 nan 0.000 0.476 168 L N 2.421 123.705 121.223 0.103 0.000 2.439 168 L HA 0.300 4.641 4.340 0.003 0.000 0.269 168 L C 0.689 177.503 176.870 -0.093 0.000 1.179 168 L CA -0.710 54.025 54.840 -0.176 0.000 0.828 168 L CB 0.838 42.716 42.059 -0.301 0.000 1.106 168 L HN 0.481 nan 8.230 nan 0.000 0.467 169 A N 4.583 127.303 122.820 -0.166 0.000 3.004 169 A HA 0.315 4.637 4.320 0.003 0.000 0.286 169 A C 1.012 178.574 177.584 -0.037 0.000 1.632 169 A CA -0.372 51.635 52.037 -0.049 0.000 1.339 169 A CB -0.522 18.450 19.000 -0.046 0.000 1.136 169 A HN 0.820 nan 8.150 nan 0.000 0.577 170 L N 0.783 122.011 121.223 0.009 0.000 2.633 170 L HA -0.104 4.238 4.340 0.003 0.000 0.235 170 L C 2.411 179.300 176.870 0.033 0.000 1.163 170 L CA 0.908 55.760 54.840 0.021 0.000 0.859 170 L CB -0.214 41.881 42.059 0.061 0.000 0.973 170 L HN 0.820 nan 8.230 nan 0.000 0.451 171 E N 0.949 121.167 120.200 0.029 0.000 2.385 171 E HA -0.069 4.283 4.350 0.003 0.000 0.194 171 E C 0.349 176.951 176.600 0.003 0.000 1.013 171 E CA 0.192 56.594 56.400 0.004 0.000 0.866 171 E CB 0.010 29.693 29.700 -0.028 0.000 0.832 171 E HN 0.345 nan 8.360 nan 0.000 0.500 172 K N 1.738 122.147 120.400 0.016 0.000 2.379 172 K HA 0.019 4.340 4.320 0.003 0.000 0.284 172 K C 0.229 176.867 176.600 0.063 0.000 1.044 172 K CA 0.241 56.556 56.287 0.046 0.000 0.974 172 K CB 0.958 33.505 32.500 0.078 0.000 0.962 172 K HN -0.075 nan 8.250 nan 0.000 0.474 173 D N 2.090 122.531 120.400 0.069 0.000 2.218 173 D HA -0.233 4.409 4.640 0.003 0.000 0.204 173 D C 1.429 177.784 176.300 0.091 0.000 0.976 173 D CA 1.297 55.335 54.000 0.062 0.000 0.853 173 D CB 0.078 40.913 40.800 0.059 0.000 0.939 173 D HN 0.629 nan 8.370 nan 0.000 0.481 174 Y N 0.258 120.585 120.300 0.045 0.000 2.145 174 Y HA -0.161 4.391 4.550 0.004 0.000 0.286 174 Y C 2.063 178.022 175.900 0.099 0.000 1.145 174 Y CA 1.381 59.525 58.100 0.073 0.000 1.148 174 Y CB -0.500 38.020 38.460 0.099 0.000 0.981 174 Y HN -0.083 nan 8.280 nan 0.000 0.507 175 V N 0.988 120.921 119.914 0.033 0.000 2.343 175 V HA -0.299 3.823 4.120 0.003 0.000 0.247 175 V C 2.396 178.454 176.094 -0.061 0.000 1.051 175 V CA 2.273 64.569 62.300 -0.006 0.000 1.036 175 V CB -0.634 31.179 31.823 -0.016 0.000 0.654 175 V HN 0.342 nan 8.190 nan 0.000 0.451 176 R N 0.050 120.520 120.500 -0.050 0.000 2.105 176 R HA -0.137 4.205 4.340 0.003 0.000 0.239 176 R C 2.559 178.797 176.300 -0.102 0.000 1.135 176 R CA 1.738 57.801 56.100 -0.063 0.000 0.967 176 R CB -0.494 29.785 30.300 -0.036 0.000 0.861 176 R HN 0.466 nan 8.270 nan 0.000 0.442 177 S N 0.682 116.310 115.700 -0.121 0.000 2.368 177 S HA -0.067 4.405 4.470 0.003 0.000 0.224 177 S C 1.694 176.180 174.600 -0.190 0.000 1.029 177 S CA 0.964 59.082 58.200 -0.137 0.000 0.988 177 S CB 0.011 63.144 63.200 -0.113 0.000 0.838 177 S HN 0.233 nan 8.310 nan 0.000 0.462 178 K N 1.153 121.387 120.400 -0.276 0.000 2.057 178 K HA 0.029 4.350 4.320 0.003 0.000 0.207 178 K C 1.999 178.454 176.600 -0.241 0.000 1.049 178 K CA 0.986 57.119 56.287 -0.257 0.000 0.931 178 K CB -0.530 31.790 32.500 -0.300 0.000 0.714 178 K HN 0.401 nan 8.250 nan 0.000 0.440 179 I N 0.969 121.407 120.570 -0.220 0.000 2.252 179 I HA -0.222 3.949 4.170 0.003 0.000 0.245 179 I C 2.487 178.455 176.117 -0.249 0.000 1.102 179 I CA 0.975 62.094 61.300 -0.301 0.000 1.385 179 I CB -0.365 37.525 38.000 -0.184 0.000 1.064 179 I HN 0.053 nan 8.210 nan 0.000 0.414 180 A N 0.332 123.029 122.820 -0.205 0.000 1.969 180 A HA -0.255 4.066 4.320 0.003 0.000 0.218 180 A C 2.292 179.753 177.584 -0.205 0.000 1.169 180 A CA 1.827 53.738 52.037 -0.210 0.000 0.635 180 A CB -0.602 18.303 19.000 -0.158 0.000 0.810 180 A HN 0.524 nan 8.150 nan 0.000 0.445 181 E N -1.381 118.722 120.200 -0.161 0.000 2.077 181 E HA -0.259 4.093 4.350 0.003 0.000 0.193 181 E C 1.845 178.404 176.600 -0.069 0.000 0.989 181 E CA 1.596 57.927 56.400 -0.115 0.000 0.800 181 E CB -0.387 29.261 29.700 -0.087 0.000 0.746 181 E HN 0.702 nan 8.360 nan 0.000 0.452 182 Y N 0.933 121.081 120.300 -0.253 0.000 2.145 182 Y HA -0.157 4.395 4.550 0.003 0.000 0.286 182 Y C 2.067 177.871 175.900 -0.160 0.000 1.145 182 Y CA 1.992 59.955 58.100 -0.230 0.000 1.148 182 Y CB -0.362 37.746 38.460 -0.586 0.000 0.981 182 Y HN 0.028 nan 8.280 nan 0.000 0.507 183 M N 0.214 119.520 119.600 -0.489 0.000 2.213 183 M HA -0.215 4.267 4.480 0.003 0.000 0.263 183 M C 1.644 177.799 176.300 -0.242 0.000 1.062 183 M CA 1.490 56.465 55.300 -0.541 0.000 1.105 183 M CB -0.353 31.832 32.600 -0.692 0.000 1.385 183 M HN 0.266 nan 8.290 nan 0.000 0.417 184 N N -0.558 117.990 118.700 -0.254 0.000 2.331 184 N HA -0.147 4.595 4.740 0.003 0.000 0.180 184 N C 1.529 176.986 175.510 -0.089 0.000 1.019 184 N CA 1.020 53.890 53.050 -0.301 0.000 0.881 184 N CB -0.507 37.606 38.487 -0.623 0.000 0.972 184 N HN 0.582 nan 8.380 nan 0.000 0.435 185 H N 0.718 119.696 119.070 -0.152 0.000 2.321 185 H HA 0.020 4.577 4.556 0.003 0.000 0.300 185 H C 1.973 177.281 175.328 -0.034 0.000 1.087 185 H CA 0.940 56.953 56.048 -0.058 0.000 1.319 185 H CB 0.158 29.901 29.762 -0.031 0.000 1.379 185 H HN 0.070 nan 8.280 nan 0.000 0.501 186 L N 0.385 121.543 121.223 -0.110 0.000 2.056 186 L HA -0.177 4.165 4.340 0.003 0.000 0.207 186 L C 2.652 179.513 176.870 -0.015 0.000 1.078 186 L CA 0.887 55.655 54.840 -0.120 0.000 0.749 186 L CB -0.293 41.673 42.059 -0.155 0.000 0.901 186 L HN 0.362 nan 8.230 nan 0.000 0.433 187 I N 0.056 120.645 120.570 0.031 0.000 2.163 187 I HA -0.306 3.866 4.170 0.003 0.000 0.243 187 I C 2.061 178.233 176.117 0.092 0.000 1.085 187 I CA 1.319 62.639 61.300 0.032 0.000 1.347 187 I CB -0.430 37.603 38.000 0.056 0.000 1.044 187 I HN 0.290 nan 8.210 nan 0.000 0.408 188 D N 0.812 121.296 120.400 0.139 0.000 2.218 188 D HA -0.117 4.525 4.640 0.003 0.000 0.204 188 D C 2.187 178.609 176.300 0.202 0.000 0.976 188 D CA 1.189 55.306 54.000 0.195 0.000 0.853 188 D CB -0.119 40.812 40.800 0.219 0.000 0.939 188 D HN 0.387 nan 8.370 nan 0.000 0.481 189 I N -0.370 120.300 120.570 0.167 0.000 2.439 189 I HA -0.076 4.096 4.170 0.003 0.000 0.251 189 I C 1.682 177.906 176.117 0.178 0.000 1.139 189 I CA 1.231 62.627 61.300 0.160 0.000 1.438 189 I CB 0.145 38.206 38.000 0.101 0.000 1.085 189 I HN 0.158 nan 8.210 nan 0.000 0.427 190 G N 0.468 109.347 108.800 0.132 0.000 2.321 190 G HA2 -0.134 3.828 3.960 0.003 0.000 0.174 190 G HA3 -0.134 3.828 3.960 0.003 0.000 0.174 190 G C 0.272 175.129 174.900 -0.072 0.000 1.008 190 G CA -0.062 45.109 45.100 0.119 0.000 0.739 190 G HN 0.180 nan 8.290 nan 0.000 0.502 191 V N -0.580 119.232 119.914 -0.171 0.000 2.843 191 V HA 0.723 4.844 4.120 0.003 0.000 0.305 191 V C 1.278 177.119 176.094 -0.421 0.000 1.065 191 V CA 0.904 62.995 62.300 -0.348 0.000 1.116 191 V CB 1.433 32.992 31.823 -0.440 0.000 0.968 191 V HN 1.247 nan 8.190 nan 0.000 0.487 192 A N 2.896 125.396 122.820 -0.532 0.000 2.220 192 A HA 0.750 5.072 4.320 0.003 0.000 0.211 192 A C 1.177 178.582 177.584 -0.298 0.000 1.176 192 A CA 0.697 52.418 52.037 -0.526 0.000 0.834 192 A CB -0.430 18.318 19.000 -0.419 0.000 0.868 192 A HN 2.007 nan 8.150 nan 0.000 0.488 193 G N -2.006 106.577 108.800 -0.362 0.000 2.342 193 G HA2 0.490 4.452 3.960 0.003 0.000 0.297 193 G HA3 0.490 4.452 3.960 0.003 0.000 0.297 193 G C -1.623 172.999 174.900 -0.463 0.000 1.313 193 G CA -0.695 44.358 45.100 -0.078 0.000 0.830 193 G HN 0.173 nan 8.290 nan 0.000 0.506 194 F N -0.445 119.507 119.950 0.004 0.000 2.601 194 F HA 0.689 5.218 4.527 0.003 0.000 0.309 194 F C 0.236 175.665 175.800 -0.619 0.000 1.089 194 F CA -0.863 57.022 58.000 -0.192 0.000 0.940 194 F CB 2.551 41.437 39.000 -0.190 0.000 1.273 194 F HN 0.500 nan 8.300 nan 0.000 0.450 195 R N 3.186 123.378 120.500 -0.512 0.000 2.229 195 R HA 0.571 4.913 4.340 0.003 0.000 0.328 195 R C -1.605 174.513 176.300 -0.304 0.000 1.009 195 R CA -0.407 55.129 56.100 -0.940 0.000 0.864 195 R CB 0.552 30.474 30.300 -0.629 0.000 1.085 195 R HN 0.808 nan 8.270 nan 0.000 0.453 196 L N 4.751 125.827 121.223 -0.246 0.000 2.282 196 L HA 0.184 4.525 4.340 0.003 0.000 0.287 196 L C 0.070 176.934 176.870 -0.010 0.000 1.075 196 L CA -0.630 54.158 54.840 -0.087 0.000 0.839 196 L CB 0.891 42.904 42.059 -0.077 0.000 1.219 196 L HN 0.696 nan 8.230 nan 0.000 0.434 197 D N 3.563 124.002 120.400 0.066 0.000 2.443 197 D HA 0.225 4.867 4.640 0.003 0.000 0.239 197 D C 0.915 177.308 176.300 0.156 0.000 1.136 197 D CA 0.615 54.709 54.000 0.157 0.000 0.879 197 D CB 0.935 41.900 40.800 0.276 0.000 1.195 197 D HN 0.727 nan 8.370 nan 0.000 0.443 198 A N 2.733 125.665 122.820 0.187 0.000 2.640 198 A HA -0.241 4.081 4.320 0.003 0.000 0.300 198 A C 1.783 179.460 177.584 0.155 0.000 1.499 198 A CA 1.196 53.382 52.037 0.247 0.000 0.759 198 A CB -2.030 17.189 19.000 0.364 0.000 1.048 198 A HN 0.448 nan 8.150 nan 0.000 0.450 199 S N -0.523 115.186 115.700 0.015 0.000 2.419 199 S HA -0.144 4.327 4.470 0.003 0.000 0.233 199 S C 1.839 176.336 174.600 -0.171 0.000 1.016 199 S CA 1.404 59.552 58.200 -0.086 0.000 0.974 199 S CB -0.125 62.933 63.200 -0.236 0.000 0.786 199 S HN 0.874 nan 8.310 nan 0.000 0.492 200 K N 0.825 121.067 120.400 -0.262 0.000 2.280 200 K HA -0.135 4.187 4.320 0.003 0.000 0.202 200 K C 0.965 177.369 176.600 -0.327 0.000 1.047 200 K CA 1.128 57.232 56.287 -0.304 0.000 0.942 200 K CB -0.133 32.128 32.500 -0.397 0.000 0.739 200 K HN 0.462 nan 8.250 nan 0.000 0.457 201 H N -0.329 118.734 119.070 -0.013 0.000 2.533 201 H HA 0.185 4.743 4.556 0.003 0.000 0.271 201 H C 0.108 175.385 175.328 -0.085 0.000 1.000 201 H CA 0.337 56.355 56.048 -0.050 0.000 1.149 201 H CB 0.062 29.830 29.762 0.010 0.000 1.375 201 H HN 0.186 nan 8.280 nan 0.000 0.582 202 M N -0.407 119.202 119.600 0.015 0.000 2.602 202 M HA 0.210 4.692 4.480 0.003 0.000 0.312 202 M C -1.012 175.276 176.300 -0.021 0.000 1.181 202 M CA -0.854 54.461 55.300 0.024 0.000 0.910 202 M CB 2.357 35.033 32.600 0.127 0.000 1.723 202 M HN -0.021 nan 8.290 nan 0.000 0.459 203 W N 1.818 123.164 121.300 0.077 0.000 2.238 203 W HA 0.270 4.932 4.660 0.002 0.000 0.321 203 W C -1.801 174.695 176.519 -0.038 0.000 1.293 203 W CA -1.022 56.324 57.345 0.002 0.000 1.204 203 W CB -0.128 29.321 29.460 -0.018 0.000 1.167 203 W HN 0.480 nan 8.180 nan 0.000 0.553 204 P HA -0.207 nan 4.420 nan 0.000 0.216 204 P C 1.729 179.047 177.300 0.029 0.000 1.150 204 P CA 2.405 65.431 63.100 -0.124 0.000 0.843 204 P CB 0.115 31.590 31.700 -0.375 0.000 0.787 205 G N -0.486 108.357 108.800 0.072 0.000 2.422 205 G HA2 -0.228 3.734 3.960 0.003 0.000 0.218 205 G HA3 -0.228 3.734 3.960 0.003 0.000 0.218 205 G C 1.238 176.171 174.900 0.055 0.000 1.146 205 G CA 0.801 45.927 45.100 0.043 0.000 0.769 205 G HN 0.190 nan 8.290 nan 0.000 0.547 206 D N 0.572 121.039 120.400 0.111 0.000 2.149 206 D HA -0.025 4.617 4.640 0.003 0.000 0.201 206 D C 2.579 178.916 176.300 0.061 0.000 0.972 206 D CA 0.307 54.360 54.000 0.089 0.000 0.835 206 D CB -0.097 40.792 40.800 0.149 0.000 0.966 206 D HN 0.351 nan 8.370 nan 0.000 0.476 207 I N 0.982 121.602 120.570 0.083 0.000 2.226 207 I HA -0.239 3.933 4.170 0.003 0.000 0.245 207 I C 2.510 178.640 176.117 0.022 0.000 1.100 207 I CA 0.962 62.296 61.300 0.056 0.000 1.374 207 I CB -0.191 37.875 38.000 0.109 0.000 1.057 207 I HN -0.066 nan 8.210 nan 0.000 0.413 208 K N 1.645 122.064 120.400 0.031 0.000 2.057 208 K HA -0.191 4.131 4.320 0.003 0.000 0.207 208 K C 2.139 178.738 176.600 -0.002 0.000 1.049 208 K CA 1.794 58.090 56.287 0.015 0.000 0.931 208 K CB -0.180 32.332 32.500 0.020 0.000 0.714 208 K HN 0.305 nan 8.250 nan 0.000 0.440 209 A N 1.320 124.140 122.820 -0.000 0.000 1.933 209 A HA -0.125 4.196 4.320 0.003 0.000 0.218 209 A C 2.235 179.804 177.584 -0.026 0.000 1.175 209 A CA 1.380 53.411 52.037 -0.010 0.000 0.628 209 A CB -0.440 18.557 19.000 -0.006 0.000 0.814 209 A HN 0.350 nan 8.150 nan 0.000 0.444 210 I N -0.468 120.080 120.570 -0.036 0.000 2.286 210 I HA -0.195 3.977 4.170 0.003 0.000 0.245 210 I C 2.148 178.211 176.117 -0.091 0.000 1.104 210 I CA 0.878 62.135 61.300 -0.072 0.000 1.397 210 I CB -0.274 37.672 38.000 -0.089 0.000 1.072 210 I HN 0.272 nan 8.210 nan 0.000 0.417 211 L N 0.207 121.385 121.223 -0.076 0.000 2.201 211 L HA -0.185 4.156 4.340 0.003 0.000 0.212 211 L C 1.871 178.711 176.870 -0.050 0.000 1.105 211 L CA 0.894 55.688 54.840 -0.078 0.000 0.775 211 L CB -0.701 41.322 42.059 -0.059 0.000 0.913 211 L HN 0.252 nan 8.230 nan 0.000 0.440 212 D N 0.698 121.078 120.400 -0.033 0.000 2.218 212 D HA -0.137 4.504 4.640 0.003 0.000 0.204 212 D C 1.814 178.107 176.300 -0.012 0.000 0.976 212 D CA 1.125 55.115 54.000 -0.016 0.000 0.853 212 D CB 0.034 40.829 40.800 -0.009 0.000 0.939 212 D HN 0.355 nan 8.370 nan 0.000 0.481 213 K N -0.180 120.202 120.400 -0.030 0.000 2.444 213 K HA 0.059 4.381 4.320 0.003 0.000 0.193 213 K C 0.074 176.658 176.600 -0.027 0.000 1.024 213 K CA -0.270 56.003 56.287 -0.024 0.000 1.077 213 K CB 0.565 33.036 32.500 -0.048 0.000 0.833 213 K HN -0.027 nan 8.250 nan 0.000 0.517 214 L N 1.302 122.501 121.223 -0.040 0.000 2.371 214 L HA 0.152 4.494 4.340 0.003 0.000 0.272 214 L C 0.583 177.501 176.870 0.080 0.000 1.124 214 L CA -0.123 54.688 54.840 -0.050 0.000 0.816 214 L CB 0.421 42.437 42.059 -0.072 0.000 1.129 214 L HN 0.137 nan 8.230 nan 0.000 0.448 215 H N 0.964 120.028 119.070 -0.011 0.000 2.639 215 H HA 0.181 4.738 4.556 0.003 0.000 0.373 215 H C -0.105 175.220 175.328 -0.004 0.000 1.372 215 H CA -0.585 55.462 56.048 -0.001 0.000 1.448 215 H CB 0.664 30.433 29.762 0.011 0.000 1.544 215 H HN 0.590 nan 8.280 nan 0.000 0.615 216 N N -0.140 118.641 118.700 0.135 0.000 2.463 216 N HA 0.169 4.911 4.740 0.003 0.000 0.270 216 N C -0.468 175.072 175.510 0.049 0.000 1.205 216 N CA -0.681 52.403 53.050 0.056 0.000 0.974 216 N CB 0.923 39.432 38.487 0.037 0.000 1.197 216 N HN 0.198 nan 8.380 nan 0.000 0.504 217 L N 1.213 122.413 121.223 -0.038 0.000 2.483 217 L HA -0.005 4.337 4.340 0.003 0.000 0.275 217 L C 1.060 178.001 176.870 0.119 0.000 1.220 217 L CA -0.119 54.650 54.840 -0.118 0.000 0.833 217 L CB 0.050 41.755 42.059 -0.590 0.000 1.102 217 L HN 0.619 nan 8.230 nan 0.000 0.490 218 N N 1.265 120.118 118.700 0.254 0.000 2.374 218 N HA -0.105 4.637 4.740 0.003 0.000 0.269 218 N C 0.987 176.710 175.510 0.355 0.000 1.310 218 N CA 0.358 53.608 53.050 0.333 0.000 0.877 218 N CB 0.863 39.630 38.487 0.468 0.000 1.096 218 N HN 0.682 nan 8.380 nan 0.000 0.484 219 S N 2.874 118.671 115.700 0.161 0.000 2.547 219 S HA -0.030 4.442 4.470 0.003 0.000 0.235 219 S C 1.180 175.774 174.600 -0.009 0.000 0.980 219 S CA 0.250 58.507 58.200 0.096 0.000 0.941 219 S CB 0.049 63.271 63.200 0.037 0.000 0.763 219 S HN 0.569 nan 8.310 nan 0.000 0.532 220 N N 0.252 118.878 118.700 -0.123 0.000 2.354 220 N HA 0.039 4.781 4.740 0.003 0.000 0.179 220 N C 0.671 175.902 175.510 -0.465 0.000 1.021 220 N CA 0.955 53.760 53.050 -0.408 0.000 0.887 220 N CB -0.058 37.952 38.487 -0.795 0.000 0.974 220 N HN 0.626 nan 8.380 nan 0.000 0.437 221 W N -0.539 120.678 121.300 -0.139 0.000 2.873 221 W HA 0.293 4.954 4.660 0.003 0.000 0.282 221 W C -0.167 175.975 176.519 -0.629 0.000 1.118 221 W CA -0.201 56.878 57.345 -0.442 0.000 1.480 221 W CB 0.115 29.147 29.460 -0.714 0.000 0.954 221 W HN -0.180 nan 8.180 nan 0.000 0.591 222 F N 0.735 120.795 119.950 0.183 0.000 2.538 222 F HA 0.485 5.014 4.527 0.003 0.000 0.325 222 F C -1.993 173.840 175.800 0.055 0.000 1.066 222 F CA -2.725 55.336 58.000 0.102 0.000 0.946 222 F CB -0.002 39.051 39.000 0.088 0.000 1.199 222 F HN -0.475 nan 8.300 nan 0.000 0.473 223 P HA 0.166 nan 4.420 nan 0.000 0.269 223 P C -0.845 176.527 177.300 0.119 0.000 1.209 223 P CA -0.273 62.902 63.100 0.125 0.000 0.776 223 P CB 0.474 32.233 31.700 0.100 0.000 0.876 224 A N 2.384 125.248 122.820 0.074 0.000 2.531 224 A HA 0.418 4.739 4.320 0.003 0.000 0.236 224 A C 1.513 179.127 177.584 0.051 0.000 1.062 224 A CA 0.715 52.786 52.037 0.057 0.000 0.760 224 A CB -1.278 17.742 19.000 0.033 0.000 0.995 224 A HN 0.890 nan 8.150 nan 0.000 0.501 225 G N 1.306 110.131 108.800 0.042 0.000 2.179 225 G HA2 -0.216 3.746 3.960 0.003 0.000 0.260 225 G HA3 -0.216 3.746 3.960 0.003 0.000 0.260 225 G C 0.511 175.430 174.900 0.031 0.000 0.977 225 G CA 0.417 45.536 45.100 0.032 0.000 0.641 225 G HN 1.195 nan 8.290 nan 0.000 0.533 226 S N 1.174 116.899 115.700 0.041 0.000 2.562 226 S HA 0.469 4.941 4.470 0.003 0.000 0.281 226 S C 0.440 175.025 174.600 -0.026 0.000 1.333 226 S CA 0.075 58.285 58.200 0.018 0.000 1.052 226 S CB 1.137 64.358 63.200 0.035 0.000 0.884 226 S HN 0.348 nan 8.310 nan 0.000 0.506 227 K N 3.383 123.764 120.400 -0.032 0.000 2.207 227 K HA 0.424 4.745 4.320 0.003 0.000 0.255 227 K C -2.598 173.975 176.600 -0.044 0.000 0.941 227 K CA -2.451 53.816 56.287 -0.033 0.000 0.825 227 K CB 1.374 33.860 32.500 -0.023 0.000 1.119 227 K HN 0.356 nan 8.250 nan 0.000 0.430 228 P HA -0.032 nan 4.420 nan 0.000 0.268 228 P C -0.311 177.059 177.300 0.116 0.000 1.205 228 P CA -0.243 62.864 63.100 0.012 0.000 0.771 228 P CB 0.298 32.065 31.700 0.112 0.000 0.858 229 F N 4.623 124.578 119.950 0.007 0.000 2.504 229 F HA 0.256 4.785 4.527 0.003 0.000 0.369 229 F C -0.267 175.610 175.800 0.128 0.000 1.082 229 F CA -0.645 57.383 58.000 0.047 0.000 1.216 229 F CB -0.017 39.044 39.000 0.102 0.000 1.108 229 F HN 0.110 nan 8.300 nan 0.000 0.554 230 I N 8.642 128.998 120.570 -0.356 0.000 2.418 230 I HA 0.199 4.371 4.170 0.003 0.000 0.287 230 I C -1.213 174.635 176.117 -0.449 0.000 1.008 230 I CA -0.766 60.332 61.300 -0.336 0.000 1.104 230 I CB 1.123 39.037 38.000 -0.143 0.000 1.264 230 I HN 0.569 nan 8.210 nan 0.000 0.438 231 Y N 3.403 123.373 120.300 -0.551 0.000 2.338 231 Y HA 0.684 5.236 4.550 0.003 0.000 0.333 231 Y C -0.607 175.205 175.900 -0.146 0.000 0.968 231 Y CA -1.258 56.622 58.100 -0.368 0.000 1.123 231 Y CB 0.847 39.051 38.460 -0.427 0.000 1.165 231 Y HN 0.486 nan 8.280 nan 0.000 0.452 232 Q N 3.027 122.843 119.800 0.028 0.000 2.274 232 Q HA 0.661 5.003 4.340 0.003 0.000 0.256 232 Q C -0.350 175.667 176.000 0.028 0.000 0.927 232 Q CA -0.796 54.994 55.803 -0.021 0.000 0.939 232 Q CB 1.846 30.562 28.738 -0.037 0.000 1.201 232 Q HN 0.906 nan 8.270 nan 0.000 0.426 233 A N 3.432 126.273 122.820 0.035 0.000 2.785 233 A HA 0.313 4.635 4.320 0.003 0.000 0.294 233 A C -0.342 177.297 177.584 0.092 0.000 1.597 233 A CA -0.291 51.837 52.037 0.152 0.000 1.283 233 A CB -0.290 18.810 19.000 0.167 0.000 1.088 233 A HN 0.496 nan 8.150 nan 0.000 0.568 234 V N 4.547 124.527 119.914 0.109 0.000 2.409 234 V HA 0.274 4.396 4.120 0.003 0.000 0.291 234 V C 0.029 176.198 176.094 0.125 0.000 1.020 234 V CA -0.277 62.002 62.300 -0.035 0.000 0.848 234 V CB 1.446 33.141 31.823 -0.213 0.000 0.990 234 V HN 0.677 nan 8.190 nan 0.000 0.430 235 I N 4.370 124.894 120.570 -0.077 0.000 2.269 235 I HA 0.308 4.480 4.170 0.003 0.000 0.293 235 I C -0.420 175.644 176.117 -0.088 0.000 1.106 235 I CA 0.156 61.320 61.300 -0.226 0.000 1.248 235 I CB 0.641 38.323 38.000 -0.529 0.000 1.444 235 I HN 0.571 nan 8.210 nan 0.000 0.497 236 D N 7.363 127.789 120.400 0.043 0.000 2.440 236 D HA 0.293 4.935 4.640 0.003 0.000 0.252 236 D C 0.145 176.490 176.300 0.075 0.000 1.180 236 D CA -0.356 53.670 54.000 0.045 0.000 0.894 236 D CB 1.133 41.975 40.800 0.071 0.000 1.111 236 D HN 0.391 nan 8.370 nan 0.000 0.544 237 L N 2.790 124.037 121.223 0.040 0.000 2.700 237 L HA 0.462 4.804 4.340 0.003 0.000 0.234 237 L C 1.129 178.033 176.870 0.055 0.000 1.156 237 L CA 0.006 54.883 54.840 0.062 0.000 0.946 237 L CB -0.400 41.682 42.059 0.038 0.000 1.216 237 L HN 0.640 nan 8.230 nan 0.000 0.493 238 G N -0.551 108.277 108.800 0.046 0.000 2.712 238 G HA2 0.113 4.075 3.960 0.003 0.000 0.686 238 G HA3 0.113 4.075 3.960 0.003 0.000 0.686 238 G C 0.550 175.463 174.900 0.023 0.000 1.321 238 G CA -0.394 44.729 45.100 0.038 0.000 0.813 238 G HN 0.502 nan 8.290 nan 0.000 0.599 239 G N -0.632 108.179 108.800 0.019 0.000 2.199 239 G HA2 -0.161 3.800 3.960 0.003 0.000 0.254 239 G HA3 -0.161 3.800 3.960 0.003 0.000 0.254 239 G C 0.255 175.166 174.900 0.019 0.000 0.982 239 G CA 1.428 46.537 45.100 0.015 0.000 0.632 239 G HN 1.240 nan 8.290 nan 0.000 0.529 240 E N 0.622 120.835 120.200 0.021 0.000 2.227 240 E HA 0.419 4.770 4.350 0.003 0.000 0.268 240 E C -1.269 175.347 176.600 0.027 0.000 0.990 240 E CA -1.597 54.821 56.400 0.029 0.000 0.856 240 E CB 1.866 31.585 29.700 0.031 0.000 1.159 240 E HN 0.084 nan 8.360 nan 0.000 0.401 241 P HA -0.073 nan 4.420 nan 0.000 0.222 241 P C 0.215 177.526 177.300 0.017 0.000 1.147 241 P CA 1.094 64.207 63.100 0.021 0.000 0.790 241 P CB 0.375 32.088 31.700 0.022 0.000 0.780 242 I N 0.219 120.801 120.570 0.019 0.000 2.342 242 I HA 0.173 4.345 4.170 0.003 0.000 0.291 242 I C 0.261 176.404 176.117 0.045 0.000 1.010 242 I CA -0.677 60.641 61.300 0.029 0.000 1.308 242 I CB 0.965 38.980 38.000 0.025 0.000 1.400 242 I HN -0.279 nan 8.210 nan 0.000 0.488 243 K N 3.250 123.679 120.400 0.048 0.000 2.259 243 K HA 0.293 4.615 4.320 0.003 0.000 0.252 243 K C 0.819 177.461 176.600 0.070 0.000 0.936 243 K CA -0.600 55.706 56.287 0.032 0.000 0.810 243 K CB 1.732 34.220 32.500 -0.021 0.000 1.143 243 K HN 0.571 nan 8.250 nan 0.000 0.427 244 S N -0.116 115.620 115.700 0.060 0.000 2.419 244 S HA -0.217 4.255 4.470 0.003 0.000 0.233 244 S C 1.688 176.201 174.600 -0.145 0.000 1.016 244 S CA 1.411 59.669 58.200 0.096 0.000 0.974 244 S CB -0.545 62.745 63.200 0.150 0.000 0.786 244 S HN 0.631 nan 8.310 nan 0.000 0.492 245 S N 2.091 117.481 115.700 -0.518 0.000 2.442 245 S HA -0.125 4.347 4.470 0.003 0.000 0.236 245 S C 1.192 175.330 174.600 -0.769 0.000 1.007 245 S CA 0.996 58.346 58.200 -1.417 0.000 0.965 245 S CB -0.592 62.129 63.200 -0.799 0.000 0.773 245 S HN 0.448 nan 8.310 nan 0.000 0.504 246 D N 0.527 120.743 120.400 -0.306 0.000 2.350 246 D HA -0.028 4.614 4.640 0.003 0.000 0.216 246 D C 0.460 176.571 176.300 -0.315 0.000 0.968 246 D CA 0.900 54.740 54.000 -0.267 0.000 0.894 246 D CB -0.229 40.402 40.800 -0.281 0.000 0.909 246 D HN 0.631 nan 8.370 nan 0.000 0.520 247 Y N -1.126 119.114 120.300 -0.099 0.000 2.467 247 Y HA 0.130 4.682 4.550 0.003 0.000 0.250 247 Y C 1.431 177.487 175.900 0.260 0.000 1.155 247 Y CA -0.492 57.653 58.100 0.074 0.000 1.249 247 Y CB -0.020 38.495 38.460 0.093 0.000 1.146 247 Y HN -0.178 nan 8.280 nan 0.000 0.524 248 F N 0.015 120.096 119.950 0.220 0.000 2.250 248 F HA -0.093 4.436 4.527 0.003 0.000 0.301 248 F C 2.292 178.254 175.800 0.269 0.000 1.077 248 F CA 1.020 59.147 58.000 0.212 0.000 1.348 248 F CB -1.266 37.803 39.000 0.115 0.000 1.040 248 F HN 0.134 nan 8.300 nan 0.000 0.509 249 G N -0.416 108.607 108.800 0.372 0.000 2.471 249 G HA2 -0.211 3.751 3.960 0.003 0.000 0.219 249 G HA3 -0.211 3.751 3.960 0.003 0.000 0.219 249 G C 1.558 176.602 174.900 0.239 0.000 1.125 249 G CA 0.542 45.814 45.100 0.286 0.000 0.775 249 G HN 0.278 nan 8.290 nan 0.000 0.548 250 N N 0.429 119.264 118.700 0.225 0.000 2.405 250 N HA 0.225 4.967 4.740 0.003 0.000 0.175 250 N C 1.144 176.673 175.510 0.032 0.000 1.051 250 N CA 1.002 54.122 53.050 0.116 0.000 0.899 250 N CB 1.038 39.607 38.487 0.137 0.000 1.000 250 N HN 0.455 nan 8.380 nan 0.000 0.451 251 G N -0.228 108.674 108.800 0.169 0.000 2.368 251 G HA2 0.097 4.059 3.960 0.003 0.000 0.269 251 G HA3 0.097 4.059 3.960 0.003 0.000 0.269 251 G C -1.272 173.842 174.900 0.357 0.000 1.291 251 G CA -0.894 44.243 45.100 0.062 0.000 0.903 251 G HN -0.032 nan 8.290 nan 0.000 0.483 252 R N -0.963 119.677 120.500 0.234 0.000 2.652 252 R HA 0.632 4.973 4.340 0.003 0.000 0.271 252 R C 0.020 176.441 176.300 0.202 0.000 1.129 252 R CA 0.015 56.245 56.100 0.217 0.000 1.200 252 R CB 1.247 31.649 30.300 0.170 0.000 1.146 252 R HN 1.054 nan 8.270 nan 0.000 0.581 253 V N -2.738 117.302 119.914 0.209 0.000 2.962 253 V HA 0.430 4.552 4.120 0.003 0.000 0.313 253 V C -0.020 176.183 176.094 0.183 0.000 1.099 253 V CA -1.124 61.303 62.300 0.212 0.000 0.971 253 V CB 1.803 33.794 31.823 0.281 0.000 1.028 253 V HN 0.918 nan 8.190 nan 0.000 0.430 254 T N -0.193 114.480 114.554 0.199 0.000 2.834 254 T HA 0.430 4.782 4.350 0.003 0.000 0.298 254 T C -0.106 174.664 174.700 0.116 0.000 0.966 254 T CA 0.028 62.239 62.100 0.185 0.000 1.141 254 T CB 0.951 69.932 68.868 0.187 0.000 0.905 254 T HN 1.033 nan 8.240 nan 0.000 0.535 255 E N 2.487 122.652 120.200 -0.057 0.000 2.042 255 E HA 0.310 4.661 4.350 0.003 0.000 0.260 255 E C -0.372 176.020 176.600 -0.347 0.000 0.975 255 E CA -1.096 55.231 56.400 -0.122 0.000 0.799 255 E CB -0.553 29.064 29.700 -0.138 0.000 1.131 255 E HN 0.666 nan 8.360 nan 0.000 0.423 256 F N 2.445 122.343 119.950 -0.087 0.000 2.502 256 F HA 0.007 4.536 4.527 0.003 0.000 0.298 256 F C 1.642 177.362 175.800 -0.134 0.000 1.111 256 F CA 0.791 58.738 58.000 -0.088 0.000 1.445 256 F CB 0.180 39.221 39.000 0.067 0.000 1.081 256 F HN 0.381 nan 8.300 nan 0.000 0.558 257 K N -1.153 119.232 120.400 -0.025 0.000 2.288 257 K HA -0.183 4.139 4.320 0.003 0.000 0.201 257 K C 1.701 178.138 176.600 -0.273 0.000 1.048 257 K CA 0.871 57.135 56.287 -0.039 0.000 0.956 257 K CB -0.353 32.200 32.500 0.089 0.000 0.746 257 K HN 0.241 nan 8.250 nan 0.000 0.461 258 Y N 1.533 121.360 120.300 -0.788 0.000 2.049 258 Y HA -0.229 4.323 4.550 0.003 0.000 0.277 258 Y C 2.436 178.195 175.900 -0.235 0.000 1.143 258 Y CA 2.074 59.690 58.100 -0.806 0.000 1.115 258 Y CB -0.765 37.214 38.460 -0.802 0.000 0.975 258 Y HN 0.041 nan 8.280 nan 0.000 0.487 259 G N -0.762 108.030 108.800 -0.013 0.000 2.422 259 G HA2 -0.180 3.782 3.960 0.003 0.000 0.218 259 G HA3 -0.180 3.782 3.960 0.003 0.000 0.218 259 G C 1.750 176.675 174.900 0.041 0.000 1.140 259 G CA 0.832 45.954 45.100 0.038 0.000 0.775 259 G HN 0.630 nan 8.290 nan 0.000 0.545 260 A N 0.898 123.754 122.820 0.059 0.000 1.873 260 A HA 0.028 4.349 4.320 0.003 0.000 0.215 260 A C 2.301 179.946 177.584 0.103 0.000 1.186 260 A CA 1.877 53.973 52.037 0.097 0.000 0.616 260 A CB -0.295 18.782 19.000 0.128 0.000 0.823 260 A HN 0.360 nan 8.150 nan 0.000 0.442 261 K N -1.053 119.437 120.400 0.151 0.000 2.116 261 K HA 0.028 4.350 4.320 0.003 0.000 0.203 261 K C 1.850 178.488 176.600 0.064 0.000 1.052 261 K CA 0.980 57.406 56.287 0.233 0.000 0.952 261 K CB -0.232 32.558 32.500 0.484 0.000 0.729 261 K HN 0.356 nan 8.250 nan 0.000 0.446 262 L N 0.769 121.959 121.223 -0.055 0.000 2.093 262 L HA -0.021 4.320 4.340 0.003 0.000 0.208 262 L C 2.020 178.713 176.870 -0.294 0.000 1.085 262 L CA 1.735 56.344 54.840 -0.385 0.000 0.755 262 L CB -0.816 40.982 42.059 -0.434 0.000 0.904 262 L HN 0.166 nan 8.230 nan 0.000 0.435 263 G N -1.961 106.743 108.800 -0.161 0.000 2.408 263 G HA2 -0.227 3.735 3.960 0.003 0.000 0.217 263 G HA3 -0.227 3.735 3.960 0.003 0.000 0.217 263 G C 1.438 176.179 174.900 -0.265 0.000 1.150 263 G CA 1.114 46.102 45.100 -0.185 0.000 0.776 263 G HN 0.413 nan 8.290 nan 0.000 0.542 264 T N 0.797 115.265 114.554 -0.144 0.000 2.777 264 T HA -0.085 4.267 4.350 0.003 0.000 0.266 264 T C 2.571 177.210 174.700 -0.102 0.000 1.040 264 T CA 1.188 63.242 62.100 -0.076 0.000 1.141 264 T CB -0.180 68.762 68.868 0.124 0.000 0.868 264 T HN 0.070 nan 8.240 nan 0.000 0.444 265 V N 1.873 121.710 119.914 -0.129 0.000 2.307 265 V HA -0.112 4.009 4.120 0.003 0.000 0.245 265 V C 2.488 178.417 176.094 -0.275 0.000 1.045 265 V CA 1.161 63.356 62.300 -0.176 0.000 1.024 265 V CB -0.538 31.108 31.823 -0.294 0.000 0.651 265 V HN 0.425 nan 8.190 nan 0.000 0.449 266 I N 0.163 120.521 120.570 -0.353 0.000 2.286 266 I HA -0.171 4.001 4.170 0.003 0.000 0.248 266 I C 2.482 178.421 176.117 -0.297 0.000 1.115 266 I CA 1.606 62.698 61.300 -0.347 0.000 1.392 266 I CB -1.164 36.629 38.000 -0.345 0.000 1.065 266 I HN 0.323 nan 8.210 nan 0.000 0.418 267 R N 0.991 121.263 120.500 -0.380 0.000 2.307 267 R HA -0.009 4.333 4.340 0.003 0.000 0.199 267 R C 0.287 176.423 176.300 -0.273 0.000 1.000 267 R CA 0.004 55.808 56.100 -0.494 0.000 1.023 267 R CB -0.036 29.565 30.300 -1.166 0.000 0.908 267 R HN 0.263 nan 8.270 nan 0.000 0.473 268 K N -0.391 119.916 120.400 -0.156 0.000 3.096 268 K HA -0.178 4.143 4.320 0.003 0.000 0.266 268 K C -0.913 175.816 176.600 0.216 0.000 1.043 268 K CA 0.426 56.712 56.287 -0.002 0.000 0.758 268 K CB -0.897 31.594 32.500 -0.014 0.000 1.260 268 K HN 0.145 nan 8.250 nan 0.000 0.481 269 W N 0.440 121.729 121.300 -0.017 0.000 2.390 269 W HA 0.301 4.963 4.660 0.003 0.000 0.362 269 W C 1.414 177.945 176.519 0.020 0.000 1.206 269 W CA -1.181 56.164 57.345 0.000 0.000 1.355 269 W CB 0.027 29.488 29.460 0.002 0.000 1.278 269 W HN 0.296 nan 8.180 nan 0.000 0.653 270 N N 0.185 119.021 118.700 0.227 0.000 2.696 270 N HA -0.229 4.513 4.740 0.003 0.000 0.249 270 N C 0.807 176.394 175.510 0.128 0.000 1.090 270 N CA 2.197 55.328 53.050 0.135 0.000 0.716 270 N CB -1.034 37.546 38.487 0.155 0.000 1.020 270 N HN 0.925 nan 8.380 nan 0.000 0.548 271 G N -1.962 106.913 108.800 0.125 0.000 2.168 271 G HA2 -0.335 3.627 3.960 0.003 0.000 0.263 271 G HA3 -0.335 3.627 3.960 0.003 0.000 0.263 271 G C -0.166 174.832 174.900 0.163 0.000 0.977 271 G CA 0.569 45.742 45.100 0.122 0.000 0.659 271 G HN 0.536 nan 8.290 nan 0.000 0.533 272 E N 0.695 120.997 120.200 0.168 0.000 2.383 272 E HA 0.495 4.847 4.350 0.003 0.000 0.264 272 E C 0.702 177.277 176.600 -0.042 0.000 1.050 272 E CA 0.363 56.872 56.400 0.182 0.000 0.896 272 E CB 0.981 30.798 29.700 0.195 0.000 0.982 272 E HN 0.807 nan 8.360 nan 0.000 0.424 273 K N 0.575 120.814 120.400 -0.268 0.000 2.527 273 K HA 0.362 4.684 4.320 0.003 0.000 0.260 273 K C 0.582 176.967 176.600 -0.358 0.000 0.937 273 K CA -0.736 55.317 56.287 -0.391 0.000 0.826 273 K CB 1.117 33.297 32.500 -0.532 0.000 1.359 273 K HN 0.182 nan 8.250 nan 0.000 0.434 274 M N 1.237 120.665 119.600 -0.287 0.000 2.260 274 M HA -0.183 4.299 4.480 0.003 0.000 0.261 274 M C 1.741 178.010 176.300 -0.051 0.000 1.066 274 M CA 2.181 57.322 55.300 -0.264 0.000 1.082 274 M CB -0.382 32.025 32.600 -0.321 0.000 1.388 274 M HN 0.893 nan 8.290 nan 0.000 0.419 275 S N -0.471 115.204 115.700 -0.041 0.000 2.469 275 S HA -0.146 4.325 4.470 0.003 0.000 0.238 275 S C 1.451 176.262 174.600 0.352 0.000 0.998 275 S CA 0.748 59.077 58.200 0.215 0.000 0.957 275 S CB -0.653 62.606 63.200 0.098 0.000 0.764 275 S HN 0.448 nan 8.310 nan 0.000 0.514 276 Y N 1.643 122.040 120.300 0.161 0.000 2.571 276 Y HA 0.316 4.868 4.550 0.003 0.000 0.294 276 Y C 1.738 177.801 175.900 0.272 0.000 1.141 276 Y CA -0.749 57.469 58.100 0.197 0.000 1.308 276 Y CB -0.794 37.815 38.460 0.248 0.000 1.002 276 Y HN 0.303 nan 8.280 nan 0.000 0.551 277 L N -0.047 121.314 121.223 0.230 0.000 2.610 277 L HA -0.087 4.255 4.340 0.003 0.000 0.232 277 L C 2.251 179.021 176.870 -0.166 0.000 1.149 277 L CA 0.404 55.222 54.840 -0.036 0.000 0.872 277 L CB -0.257 41.564 42.059 -0.396 0.000 0.992 277 L HN -0.023 nan 8.230 nan 0.000 0.447 278 K N 2.064 122.189 120.400 -0.458 0.000 2.152 278 K HA -0.188 4.134 4.320 0.003 0.000 0.206 278 K C 1.398 177.697 176.600 -0.502 0.000 1.048 278 K CA 1.632 57.266 56.287 -1.089 0.000 0.933 278 K CB -0.131 31.772 32.500 -0.994 0.000 0.721 278 K HN 0.434 nan 8.250 nan 0.000 0.447 279 N N -0.548 118.061 118.700 -0.151 0.000 2.328 279 N HA -0.075 4.667 4.740 0.003 0.000 0.247 279 N C -0.474 175.072 175.510 0.060 0.000 1.165 279 N CA -0.496 52.512 53.050 -0.070 0.000 0.873 279 N CB -0.558 37.909 38.487 -0.034 0.000 1.125 279 N HN 0.274 nan 8.380 nan 0.000 0.513 280 W N 1.575 122.685 121.300 -0.317 0.000 2.293 280 W HA 0.270 4.931 4.660 0.003 0.000 0.342 280 W C 0.435 176.629 176.519 -0.541 0.000 1.274 280 W CA 2.168 59.086 57.345 -0.712 0.000 1.290 280 W CB 0.452 29.435 29.460 -0.794 0.000 1.176 280 W HN 0.432 nan 8.180 nan 0.000 0.570 281 G N 3.853 111.934 108.800 -1.199 0.000 2.250 281 G HA2 -0.260 3.702 3.960 0.003 0.000 0.196 281 G HA3 -0.260 3.702 3.960 0.003 0.000 0.196 281 G C 0.208 174.628 174.900 -0.801 0.000 1.308 281 G CA 0.008 44.503 45.100 -1.008 0.000 1.207 281 G HN 0.447 nan 8.290 nan 0.000 0.505 282 E N 0.604 120.609 120.200 -0.325 0.000 2.209 282 E HA 0.046 4.398 4.350 0.003 0.000 0.196 282 E C 2.481 178.937 176.600 -0.241 0.000 0.993 282 E CA 1.688 57.984 56.400 -0.174 0.000 0.819 282 E CB -0.482 29.218 29.700 -0.001 0.000 0.745 282 E HN 0.795 nan 8.360 nan 0.000 0.477 283 G N -0.203 108.465 108.800 -0.220 0.000 2.462 283 G HA2 -0.231 3.730 3.960 0.003 0.000 0.220 283 G HA3 -0.231 3.730 3.960 0.003 0.000 0.220 283 G C 0.505 175.254 174.900 -0.252 0.000 1.121 283 G CA 0.478 45.477 45.100 -0.167 0.000 0.758 283 G HN 0.276 nan 8.290 nan 0.000 0.559 284 W N -0.035 120.806 121.300 -0.764 0.000 3.353 284 W HA 0.452 5.114 4.660 0.003 0.000 0.304 284 W C 1.618 177.661 176.519 -0.793 0.000 1.273 284 W CA -0.293 56.523 57.345 -0.881 0.000 1.773 284 W CB -0.024 28.604 29.460 -1.387 0.000 1.095 284 W HN 0.318 nan 8.180 nan 0.000 0.676 285 G N -0.647 107.918 108.800 -0.392 0.000 2.132 285 G HA2 -0.279 3.682 3.960 0.003 0.000 0.234 285 G HA3 -0.279 3.682 3.960 0.003 0.000 0.234 285 G C -0.036 174.885 174.900 0.035 0.000 0.989 285 G CA -0.575 44.432 45.100 -0.154 0.000 0.676 285 G HN -0.012 nan 8.290 nan 0.000 0.522 286 F N 0.292 120.184 119.950 -0.096 0.000 2.378 286 F HA 0.621 5.150 4.527 0.003 0.000 0.319 286 F C 1.434 177.282 175.800 0.079 0.000 1.155 286 F CA -1.341 56.622 58.000 -0.062 0.000 1.157 286 F CB 0.293 39.119 39.000 -0.289 0.000 1.252 286 F HN 0.337 nan 8.300 nan 0.000 0.550 287 V N -0.546 119.605 119.914 0.395 0.000 3.237 287 V HA 0.277 4.399 4.120 0.003 0.000 0.305 287 V C -2.491 173.773 176.094 0.284 0.000 1.096 287 V CA -1.864 60.647 62.300 0.353 0.000 1.130 287 V CB -0.429 31.631 31.823 0.393 0.000 1.048 287 V HN 0.526 nan 8.190 nan 0.000 0.484 288 P HA 0.046 nan 4.420 nan 0.000 0.265 288 P C 0.992 178.265 177.300 -0.044 0.000 1.187 288 P CA 0.735 63.853 63.100 0.029 0.000 0.766 288 P CB 0.653 32.281 31.700 -0.121 0.000 0.820 289 S N 2.653 118.324 115.700 -0.049 0.000 2.387 289 S HA -0.221 4.251 4.470 0.003 0.000 0.230 289 S C 1.244 175.651 174.600 -0.322 0.000 1.035 289 S CA 2.103 60.059 58.200 -0.407 0.000 1.014 289 S CB -0.973 62.064 63.200 -0.271 0.000 0.836 289 S HN 0.635 nan 8.310 nan 0.000 0.466 290 D N -0.349 119.920 120.400 -0.218 0.000 2.378 290 D HA -0.027 4.615 4.640 0.003 0.000 0.227 290 D C 1.440 177.606 176.300 -0.224 0.000 1.012 290 D CA 0.430 54.310 54.000 -0.199 0.000 0.905 290 D CB -0.123 40.560 40.800 -0.195 0.000 0.895 290 D HN 0.259 nan 8.370 nan 0.000 0.532 291 R N -0.222 120.115 120.500 -0.272 0.000 2.535 291 R HA 0.481 4.822 4.340 0.003 0.000 0.323 291 R C -0.113 176.127 176.300 -0.100 0.000 0.979 291 R CA -0.166 55.778 56.100 -0.260 0.000 1.120 291 R CB 0.684 30.565 30.300 -0.697 0.000 1.306 291 R HN 0.200 nan 8.270 nan 0.000 0.540 292 A N 1.456 124.202 122.820 -0.123 0.000 2.312 292 A HA 0.585 4.907 4.320 0.003 0.000 0.326 292 A C -0.667 176.886 177.584 -0.051 0.000 1.172 292 A CA -0.461 51.527 52.037 -0.082 0.000 0.821 292 A CB 1.048 19.943 19.000 -0.175 0.000 1.166 292 A HN 0.122 nan 8.150 nan 0.000 0.493 293 L N 4.506 125.725 121.223 -0.007 0.000 2.342 293 L HA 0.627 4.969 4.340 0.003 0.000 0.276 293 L C -0.516 176.332 176.870 -0.037 0.000 0.997 293 L CA -0.413 54.438 54.840 0.017 0.000 0.838 293 L CB 0.919 42.978 42.059 0.000 0.000 1.224 293 L HN 0.706 nan 8.230 nan 0.000 0.416 294 V N 3.039 122.844 119.914 -0.181 0.000 2.881 294 V HA 0.848 4.970 4.120 0.003 0.000 0.316 294 V C -0.699 175.236 176.094 -0.265 0.000 1.070 294 V CA -0.575 61.411 62.300 -0.524 0.000 0.976 294 V CB 1.868 33.065 31.823 -1.044 0.000 1.038 294 V HN 0.720 nan 8.190 nan 0.000 0.446 295 F N -0.680 119.022 119.950 -0.414 0.000 2.744 295 F HA 0.742 5.271 4.527 0.003 0.000 0.311 295 F C -0.007 175.767 175.800 -0.043 0.000 1.144 295 F CA -0.874 57.005 58.000 -0.202 0.000 0.938 295 F CB 0.679 39.584 39.000 -0.158 0.000 1.292 295 F HN 0.245 nan 8.300 nan 0.000 0.444 296 V N 0.036 120.057 119.914 0.179 0.000 2.379 296 V HA 0.052 4.173 4.120 0.003 0.000 0.243 296 V C 0.108 176.376 176.094 0.291 0.000 1.035 296 V CA 1.968 64.375 62.300 0.178 0.000 1.035 296 V CB -0.494 31.390 31.823 0.101 0.000 0.673 296 V HN 0.916 nan 8.190 nan 0.000 0.457 297 D N -0.443 120.208 120.400 0.418 0.000 2.570 297 D HA 0.294 4.936 4.640 0.003 0.000 0.244 297 D C -1.032 175.463 176.300 0.325 0.000 1.178 297 D CA -0.627 53.608 54.000 0.391 0.000 0.881 297 D CB 1.806 42.789 40.800 0.305 0.000 1.453 297 D HN 0.277 nan 8.370 nan 0.000 0.447 298 N N -1.526 117.273 118.700 0.165 0.000 2.761 298 N HA 0.091 4.833 4.740 0.003 0.000 0.283 298 N C 1.215 176.644 175.510 -0.135 0.000 1.377 298 N CA -0.469 52.545 53.050 -0.061 0.000 0.791 298 N CB 0.517 38.828 38.487 -0.294 0.000 1.540 298 N HN 0.605 nan 8.380 nan 0.000 0.539 299 H N -0.640 118.242 119.070 -0.314 0.000 2.422 299 H HA -0.066 4.492 4.556 0.003 0.000 0.298 299 H C -0.082 174.870 175.328 -0.628 0.000 1.098 299 H CA 1.569 57.174 56.048 -0.739 0.000 1.315 299 H CB -0.168 28.871 29.762 -1.205 0.000 1.382 299 H HN 0.541 nan 8.280 nan 0.000 0.523 300 D N 1.420 121.268 120.400 -0.919 0.000 2.106 300 D HA -0.123 4.519 4.640 0.003 0.000 0.203 300 D C 1.845 178.060 176.300 -0.140 0.000 0.977 300 D CA 1.418 55.108 54.000 -0.517 0.000 0.844 300 D CB -0.276 40.293 40.800 -0.386 0.000 1.002 300 D HN 0.564 nan 8.370 nan 0.000 0.461 301 N N 1.252 119.932 118.700 -0.033 0.000 2.515 301 N HA -0.149 4.592 4.740 0.003 0.000 0.185 301 N C 1.498 177.073 175.510 0.108 0.000 1.109 301 N CA 0.484 53.589 53.050 0.092 0.000 0.903 301 N CB -0.637 37.959 38.487 0.182 0.000 0.969 301 N HN 0.358 nan 8.380 nan 0.000 0.450 302 Q N 0.047 119.887 119.800 0.067 0.000 2.435 302 Q HA 0.069 4.411 4.340 0.003 0.000 0.207 302 Q C 0.892 177.045 176.000 0.255 0.000 0.956 302 Q CA 0.443 56.333 55.803 0.146 0.000 0.917 302 Q CB -0.038 28.776 28.738 0.128 0.000 0.997 302 Q HN 0.304 nan 8.270 nan 0.000 0.497 303 R N 0.027 120.626 120.500 0.166 0.000 2.466 303 R HA 0.237 4.579 4.340 0.003 0.000 0.279 303 R C 0.664 177.091 176.300 0.212 0.000 0.976 303 R CA 0.369 56.615 56.100 0.243 0.000 1.081 303 R CB 0.694 31.046 30.300 0.087 0.000 1.215 303 R HN 0.491 nan 8.270 nan 0.000 0.546 304 G N 0.608 109.505 108.800 0.161 0.000 2.234 304 G HA2 -0.291 3.670 3.960 0.003 0.000 0.260 304 G HA3 -0.291 3.670 3.960 0.003 0.000 0.260 304 G C 0.374 175.247 174.900 -0.045 0.000 0.987 304 G CA 0.200 45.345 45.100 0.075 0.000 0.625 304 G HN 0.394 nan 8.290 nan 0.000 0.532 305 H N 0.628 119.769 119.070 0.119 0.000 2.469 305 H HA 0.512 5.070 4.556 0.003 0.000 0.289 305 H C 1.521 176.872 175.328 0.038 0.000 1.595 305 H CA 0.863 56.961 56.048 0.083 0.000 1.536 305 H CB 0.187 30.017 29.762 0.114 0.000 1.726 305 H HN 1.325 nan 8.280 nan 0.000 0.794 306 G N -0.654 108.251 108.800 0.175 0.000 2.740 306 G HA2 -0.035 3.926 3.960 0.003 0.000 0.250 306 G HA3 -0.035 3.926 3.960 0.003 0.000 0.250 306 G C -0.549 174.353 174.900 0.003 0.000 1.358 306 G CA 0.054 45.164 45.100 0.016 0.000 0.897 306 G HN 0.783 nan 8.290 nan 0.000 0.567 307 A N -0.797 121.986 122.820 -0.062 0.000 2.330 307 A HA 0.856 5.178 4.320 0.003 0.000 0.327 307 A C 1.042 178.679 177.584 0.089 0.000 1.155 307 A CA 0.624 52.650 52.037 -0.019 0.000 0.803 307 A CB 1.693 20.631 19.000 -0.104 0.000 1.208 307 A HN 2.322 nan 8.150 nan 0.000 0.477 308 G N 0.405 109.279 108.800 0.122 0.000 2.815 308 G HA2 0.530 4.491 3.960 0.003 0.000 0.215 308 G HA3 0.530 4.491 3.960 0.003 0.000 0.215 308 G C 0.927 175.896 174.900 0.116 0.000 1.054 308 G CA 0.841 46.021 45.100 0.132 0.000 0.832 308 G HN 2.243 nan 8.290 nan 0.000 0.557 309 G N 0.016 108.878 108.800 0.102 0.000 2.542 309 G HA2 0.174 4.136 3.960 0.003 0.000 0.235 309 G HA3 0.174 4.136 3.960 0.003 0.000 0.235 309 G C 1.212 176.189 174.900 0.129 0.000 1.286 309 G CA 0.563 45.725 45.100 0.103 0.000 0.904 309 G HN 1.229 nan 8.290 nan 0.000 0.577 310 A N -0.325 122.596 122.820 0.169 0.000 2.216 310 A HA 0.294 4.616 4.320 0.003 0.000 0.214 310 A C 2.600 180.315 177.584 0.219 0.000 1.160 310 A CA 2.822 54.991 52.037 0.221 0.000 0.725 310 A CB -0.706 18.466 19.000 0.286 0.000 0.784 310 A HN 2.220 nan 8.150 nan 0.000 0.472 311 S N -0.352 115.452 115.700 0.173 0.000 2.461 311 S HA 0.094 4.566 4.470 0.003 0.000 0.228 311 S C 0.765 175.310 174.600 -0.092 0.000 1.005 311 S CA -0.189 57.969 58.200 -0.070 0.000 0.942 311 S CB -0.418 62.805 63.200 0.039 0.000 0.776 311 S HN 0.273 nan 8.310 nan 0.000 0.514 312 I N 3.108 123.694 120.570 0.027 0.000 2.821 312 I HA 0.053 4.225 4.170 0.003 0.000 0.294 312 I C 0.330 176.476 176.117 0.049 0.000 1.210 312 I CA 0.046 61.385 61.300 0.065 0.000 1.430 312 I CB -0.736 37.338 38.000 0.123 0.000 1.356 312 I HN 0.350 nan 8.210 nan 0.000 0.563 313 L N 7.133 128.410 121.223 0.089 0.000 2.312 313 L HA 0.409 4.750 4.340 0.003 0.000 0.281 313 L C 0.525 177.530 176.870 0.226 0.000 1.070 313 L CA -0.060 54.869 54.840 0.148 0.000 0.805 313 L CB 1.361 43.534 42.059 0.189 0.000 1.174 313 L HN 0.662 nan 8.230 nan 0.000 0.434 314 T N 0.542 115.095 114.554 -0.000 0.000 2.864 314 T HA 0.237 4.589 4.350 0.003 0.000 0.289 314 T C 0.647 174.862 174.700 -0.808 0.000 1.082 314 T CA -0.485 61.374 62.100 -0.401 0.000 1.009 314 T CB 1.279 70.048 68.868 -0.165 0.000 1.234 314 T HN 0.441 nan 8.240 nan 0.000 0.526 315 F N -1.289 118.126 119.950 -0.892 0.000 2.307 315 F HA 0.051 4.579 4.527 0.003 0.000 0.301 315 F C 1.543 177.233 175.800 -0.183 0.000 1.076 315 F CA 0.616 58.280 58.000 -0.560 0.000 1.383 315 F CB -0.801 37.906 39.000 -0.489 0.000 1.055 315 F HN 0.544 nan 8.300 nan 0.000 0.526 316 W N 1.449 122.269 121.300 -0.800 0.000 2.392 316 W HA -0.084 4.578 4.660 0.003 0.000 0.279 316 W C 0.697 177.127 176.519 -0.149 0.000 1.225 316 W CA 0.869 57.931 57.345 -0.472 0.000 1.233 316 W CB -0.143 28.988 29.460 -0.548 0.000 1.122 316 W HN -0.014 nan 8.180 nan 0.000 0.561 317 D N -0.156 120.302 120.400 0.097 0.000 3.123 317 D HA 0.247 4.889 4.640 0.003 0.000 0.305 317 D C 1.440 177.860 176.300 0.201 0.000 1.373 317 D CA 0.207 54.281 54.000 0.123 0.000 0.889 317 D CB 0.284 41.133 40.800 0.081 0.000 1.070 317 D HN 0.006 nan 8.370 nan 0.000 0.494 318 A N 1.268 124.234 122.820 0.243 0.000 1.909 318 A HA -0.329 3.992 4.320 0.003 0.000 0.221 318 A C 2.187 179.964 177.584 0.322 0.000 1.223 318 A CA 1.784 54.037 52.037 0.360 0.000 0.658 318 A CB -0.419 18.689 19.000 0.179 0.000 0.831 318 A HN 0.333 nan 8.150 nan 0.000 0.462 319 R N -0.629 119.983 120.500 0.187 0.000 2.083 319 R HA -0.075 4.267 4.340 0.003 0.000 0.237 319 R C 2.125 178.522 176.300 0.161 0.000 1.137 319 R CA 1.804 58.000 56.100 0.159 0.000 0.951 319 R CB -0.382 29.976 30.300 0.096 0.000 0.851 319 R HN 0.568 nan 8.270 nan 0.000 0.434 320 L N -0.666 120.630 121.223 0.122 0.000 2.156 320 L HA -0.156 4.186 4.340 0.003 0.000 0.208 320 L C 2.282 179.210 176.870 0.096 0.000 1.095 320 L CA 0.859 55.731 54.840 0.053 0.000 0.770 320 L CB -0.554 41.501 42.059 -0.006 0.000 0.914 320 L HN 0.279 nan 8.230 nan 0.000 0.439 321 Y N 1.454 121.799 120.300 0.075 0.000 2.128 321 Y HA -0.288 4.264 4.550 0.003 0.000 0.284 321 Y C 2.574 178.557 175.900 0.138 0.000 1.154 321 Y CA 1.638 59.804 58.100 0.110 0.000 1.149 321 Y CB -0.141 38.438 38.460 0.198 0.000 0.976 321 Y HN -0.014 nan 8.280 nan 0.000 0.505 322 K N -0.622 119.937 120.400 0.264 0.000 2.103 322 K HA -0.226 4.096 4.320 0.003 0.000 0.207 322 K C 2.244 178.849 176.600 0.009 0.000 1.048 322 K CA 1.834 58.265 56.287 0.241 0.000 0.930 322 K CB -0.241 32.538 32.500 0.464 0.000 0.716 322 K HN 0.398 nan 8.250 nan 0.000 0.444 323 M N -0.003 119.509 119.600 -0.147 0.000 2.099 323 M HA -0.160 4.322 4.480 0.003 0.000 0.262 323 M C 2.417 178.499 176.300 -0.364 0.000 1.067 323 M CA 1.562 56.538 55.300 -0.540 0.000 1.124 323 M CB -0.296 32.101 32.600 -0.339 0.000 1.353 323 M HN 0.236 nan 8.290 nan 0.000 0.410 324 A N -0.231 122.425 122.820 -0.274 0.000 1.883 324 A HA -0.135 4.187 4.320 0.003 0.000 0.217 324 A C 2.122 179.609 177.584 -0.160 0.000 1.186 324 A CA 1.824 53.711 52.037 -0.250 0.000 0.624 324 A CB -1.082 17.788 19.000 -0.217 0.000 0.822 324 A HN 0.330 nan 8.150 nan 0.000 0.444 325 V N -0.029 119.738 119.914 -0.244 0.000 2.407 325 V HA -0.176 3.946 4.120 0.003 0.000 0.248 325 V C 2.793 178.851 176.094 -0.060 0.000 1.055 325 V CA 1.887 64.078 62.300 -0.182 0.000 1.049 325 V CB -1.487 30.158 31.823 -0.297 0.000 0.662 325 V HN 0.630 nan 8.190 nan 0.000 0.455 326 G N -0.830 107.932 108.800 -0.064 0.000 2.418 326 G HA2 -0.316 3.645 3.960 0.003 0.000 0.217 326 G HA3 -0.316 3.645 3.960 0.003 0.000 0.217 326 G C 1.564 176.503 174.900 0.065 0.000 1.158 326 G CA 1.002 46.100 45.100 -0.003 0.000 0.771 326 G HN 0.492 nan 8.290 nan 0.000 0.545 327 F N 0.890 120.808 119.950 -0.054 0.000 2.134 327 F HA 0.021 4.550 4.527 0.003 0.000 0.299 327 F C 2.622 178.470 175.800 0.080 0.000 1.097 327 F CA 1.976 59.959 58.000 -0.029 0.000 1.264 327 F CB -0.104 38.600 39.000 -0.493 0.000 1.001 327 F HN 0.158 nan 8.300 nan 0.000 0.479 328 M N -0.457 119.222 119.600 0.132 0.000 2.086 328 M HA -0.197 4.285 4.480 0.003 0.000 0.261 328 M C 1.714 178.068 176.300 0.090 0.000 1.067 328 M CA 1.676 57.098 55.300 0.204 0.000 1.116 328 M CB -0.304 32.434 32.600 0.231 0.000 1.348 328 M HN 0.217 nan 8.290 nan 0.000 0.407 329 L N 0.482 121.719 121.223 0.023 0.000 2.275 329 L HA -0.000 4.341 4.340 0.003 0.000 0.215 329 L C 2.635 179.541 176.870 0.060 0.000 1.119 329 L CA 1.743 56.586 54.840 0.005 0.000 0.790 329 L CB -1.655 40.388 42.059 -0.025 0.000 0.919 329 L HN 0.416 nan 8.230 nan 0.000 0.443 330 A N -2.681 120.153 122.820 0.022 0.000 2.030 330 A HA -0.067 4.255 4.320 0.003 0.000 0.215 330 A C 1.231 179.026 177.584 0.350 0.000 1.164 330 A CA 0.127 52.246 52.037 0.136 0.000 0.697 330 A CB -0.459 18.457 19.000 -0.140 0.000 0.827 330 A HN 0.363 nan 8.150 nan 0.000 0.457 331 H N 1.055 120.178 119.070 0.088 0.000 2.646 331 H HA 0.175 4.733 4.556 0.003 0.000 0.325 331 H C -1.660 173.752 175.328 0.140 0.000 1.075 331 H CA -1.383 54.697 56.048 0.053 0.000 1.421 331 H CB 1.507 31.145 29.762 -0.206 0.000 1.461 331 H HN 0.109 nan 8.280 nan 0.000 0.525 332 P HA -0.169 nan 4.420 nan 0.000 0.225 332 P C 0.284 177.670 177.300 0.143 0.000 1.148 332 P CA 0.632 63.746 63.100 0.023 0.000 0.779 332 P CB -0.182 31.491 31.700 -0.045 0.000 0.780 333 Y N 2.300 122.779 120.300 0.297 0.000 2.632 333 Y HA 0.314 4.865 4.550 0.003 0.000 0.329 333 Y C 1.321 177.289 175.900 0.113 0.000 1.174 333 Y CA 1.279 59.521 58.100 0.237 0.000 1.469 333 Y CB -0.391 38.255 38.460 0.309 0.000 1.242 333 Y HN 0.308 nan 8.280 nan 0.000 0.540 334 G N 4.704 113.079 108.800 -0.708 0.000 2.806 334 G HA2 -0.324 3.637 3.960 0.003 0.000 0.236 334 G HA3 -0.324 3.637 3.960 0.003 0.000 0.236 334 G C -1.251 173.543 174.900 -0.177 0.000 1.387 334 G CA -0.180 44.599 45.100 -0.536 0.000 0.884 334 G HN 0.909 nan 8.290 nan 0.000 0.560 335 F N 1.907 121.702 119.950 -0.259 0.000 2.415 335 F HA 0.630 5.159 4.527 0.003 0.000 0.348 335 F C 1.168 176.851 175.800 -0.195 0.000 1.119 335 F CA 0.057 57.937 58.000 -0.201 0.000 1.069 335 F CB 1.508 40.391 39.000 -0.195 0.000 1.124 335 F HN 0.822 nan 8.300 nan 0.000 0.472 336 T N 4.084 118.213 114.554 -0.709 0.000 2.845 336 T HA 0.425 4.776 4.350 0.003 0.000 0.288 336 T C -0.348 174.104 174.700 -0.414 0.000 0.980 336 T CA -0.872 60.947 62.100 -0.468 0.000 1.071 336 T CB 1.345 70.004 68.868 -0.349 0.000 0.941 336 T HN 0.788 nan 8.240 nan 0.000 0.487 337 R N 2.361 122.760 120.500 -0.169 0.000 2.437 337 R HA 0.598 4.940 4.340 0.003 0.000 0.310 337 R C -1.464 174.842 176.300 0.009 0.000 0.955 337 R CA -0.726 55.327 56.100 -0.078 0.000 0.851 337 R CB 1.455 31.718 30.300 -0.062 0.000 1.161 337 R HN 0.605 nan 8.270 nan 0.000 0.446 338 V N 5.462 125.399 119.914 0.040 0.000 2.481 338 V HA 0.319 4.440 4.120 0.003 0.000 0.286 338 V C 0.221 176.378 176.094 0.104 0.000 1.042 338 V CA -0.700 61.654 62.300 0.091 0.000 0.928 338 V CB 1.500 33.415 31.823 0.155 0.000 0.986 338 V HN 0.796 nan 8.190 nan 0.000 0.462 339 M N 4.052 123.731 119.600 0.132 0.000 2.277 339 M HA 0.514 4.996 4.480 0.003 0.000 0.350 339 M C -0.164 176.171 176.300 0.059 0.000 1.180 339 M CA 0.605 55.977 55.300 0.119 0.000 1.103 339 M CB 1.489 34.191 32.600 0.169 0.000 1.577 339 M HN 0.632 nan 8.290 nan 0.000 0.459 340 S N 2.655 118.357 115.700 0.003 0.000 2.779 340 S HA 0.789 5.260 4.470 0.003 0.000 0.293 340 S C -1.199 173.466 174.600 0.109 0.000 1.150 340 S CA -0.624 57.587 58.200 0.017 0.000 1.057 340 S CB 0.544 63.681 63.200 -0.104 0.000 1.021 340 S HN 0.858 nan 8.310 nan 0.000 0.485 341 S N 3.123 118.871 115.700 0.080 0.000 2.801 341 S HA 0.832 5.303 4.470 0.003 0.000 0.312 341 S C -1.267 173.433 174.600 0.167 0.000 1.112 341 S CA -0.796 57.477 58.200 0.121 0.000 0.943 341 S CB 0.556 63.738 63.200 -0.030 0.000 1.269 341 S HN 0.817 nan 8.310 nan 0.000 0.558 342 Y N -1.045 119.331 120.300 0.126 0.000 2.536 342 Y HA 0.764 5.315 4.550 0.003 0.000 0.347 342 Y C -0.453 175.461 175.900 0.022 0.000 1.000 342 Y CA -1.401 56.651 58.100 -0.079 0.000 1.051 342 Y CB 0.809 39.053 38.460 -0.361 0.000 1.259 342 Y HN 0.427 nan 8.280 nan 0.000 0.468 343 R N 1.549 122.121 120.500 0.119 0.000 2.459 343 R HA 0.447 4.789 4.340 0.003 0.000 0.281 343 R C -1.473 175.144 176.300 0.527 0.000 1.050 343 R CA -0.366 55.857 56.100 0.204 0.000 1.055 343 R CB 0.953 31.251 30.300 -0.002 0.000 1.045 343 R HN 0.964 nan 8.270 nan 0.000 0.495 344 W N 1.609 123.146 121.300 0.395 0.000 3.083 344 W HA 0.457 5.119 4.660 0.003 0.000 0.333 344 W C -2.543 174.107 176.519 0.219 0.000 1.217 344 W CA -2.487 55.009 57.345 0.252 0.000 1.170 344 W CB 0.358 29.956 29.460 0.230 0.000 1.437 344 W HN 0.326 nan 8.180 nan 0.000 0.557 345 P HA 0.050 nan 4.420 nan 0.000 0.259 345 P C -0.258 176.998 177.300 -0.072 0.000 1.635 345 P CA 0.011 63.124 63.100 0.022 0.000 1.199 345 P CB 0.236 31.969 31.700 0.055 0.000 1.850 346 R N 2.615 122.875 120.500 -0.401 0.000 2.484 346 R HA 0.070 4.411 4.340 0.003 0.000 0.293 346 R C 0.059 176.119 176.300 -0.399 0.000 1.023 346 R CA 0.306 56.084 56.100 -0.536 0.000 1.037 346 R CB 0.262 29.922 30.300 -1.065 0.000 0.951 346 R HN 0.407 nan 8.270 nan 0.000 0.418 347 Q N 4.896 124.478 119.800 -0.363 0.000 2.444 347 Q HA 0.214 4.555 4.340 0.003 0.000 0.251 347 Q C -1.502 174.354 176.000 -0.239 0.000 0.939 347 Q CA -0.567 55.106 55.803 -0.218 0.000 0.740 347 Q CB 0.705 29.412 28.738 -0.051 0.000 1.308 347 Q HN 0.467 nan 8.270 nan 0.000 0.461 348 F N 1.666 121.607 119.950 -0.014 0.000 2.389 348 F HA 0.356 4.885 4.527 0.003 0.000 0.337 348 F C 0.430 176.241 175.800 0.019 0.000 1.112 348 F CA 0.186 58.187 58.000 0.002 0.000 1.192 348 F CB 1.135 40.114 39.000 -0.036 0.000 1.185 348 F HN 0.404 nan 8.300 nan 0.000 0.552 349 Q N 1.703 121.648 119.800 0.242 0.000 2.444 349 Q HA 0.209 4.550 4.340 0.003 0.000 0.239 349 Q C -0.991 175.090 176.000 0.134 0.000 0.853 349 Q CA -0.825 55.067 55.803 0.148 0.000 0.856 349 Q CB 1.445 30.252 28.738 0.114 0.000 1.413 349 Q HN 0.720 nan 8.270 nan 0.000 0.437 350 N N 1.187 119.946 118.700 0.098 0.000 2.780 350 N HA -0.220 4.522 4.740 0.003 0.000 0.248 350 N C 0.582 176.137 175.510 0.074 0.000 1.102 350 N CA 1.550 54.640 53.050 0.068 0.000 0.697 350 N CB -1.079 37.446 38.487 0.063 0.000 1.028 350 N HN 1.086 nan 8.380 nan 0.000 0.554 351 G N -1.594 107.253 108.800 0.079 0.000 2.212 351 G HA2 -0.378 3.583 3.960 0.003 0.000 0.266 351 G HA3 -0.378 3.583 3.960 0.003 0.000 0.266 351 G C -0.032 174.999 174.900 0.218 0.000 0.978 351 G CA 0.576 45.703 45.100 0.044 0.000 0.632 351 G HN 0.630 nan 8.290 nan 0.000 0.537 352 N N 0.614 119.483 118.700 0.281 0.000 2.405 352 N HA 0.432 5.174 4.740 0.003 0.000 0.299 352 N C -1.566 174.114 175.510 0.283 0.000 1.075 352 N CA -0.673 52.548 53.050 0.284 0.000 0.884 352 N CB 1.208 39.793 38.487 0.163 0.000 1.194 352 N HN 0.106 nan 8.380 nan 0.000 0.491 353 D N 1.857 122.326 120.400 0.116 0.000 2.339 353 D HA 0.051 4.693 4.640 0.003 0.000 0.241 353 D C 1.106 177.447 176.300 0.069 0.000 1.183 353 D CA -0.603 53.273 54.000 -0.208 0.000 0.859 353 D CB 1.158 41.753 40.800 -0.342 0.000 1.067 353 D HN 0.342 nan 8.370 nan 0.000 0.484 354 V N 1.825 121.795 119.914 0.093 0.000 3.217 354 V HA 0.075 4.197 4.120 0.003 0.000 0.264 354 V C 0.687 177.000 176.094 0.364 0.000 1.135 354 V CA 0.692 63.134 62.300 0.237 0.000 1.142 354 V CB -0.413 31.534 31.823 0.206 0.000 0.754 354 V HN 0.396 nan 8.190 nan 0.000 0.484 355 N N 1.702 120.513 118.700 0.185 0.000 2.328 355 N HA 0.079 4.821 4.740 0.003 0.000 0.247 355 N C 0.734 176.157 175.510 -0.145 0.000 1.165 355 N CA 0.719 53.737 53.050 -0.053 0.000 0.873 355 N CB 0.341 38.830 38.487 0.003 0.000 1.125 355 N HN 0.776 nan 8.380 nan 0.000 0.513 356 D N -0.246 120.228 120.400 0.123 0.000 2.378 356 D HA -0.128 4.514 4.640 0.003 0.000 0.227 356 D C 1.553 178.026 176.300 0.287 0.000 1.012 356 D CA 0.104 54.181 54.000 0.129 0.000 0.905 356 D CB -0.414 40.606 40.800 0.367 0.000 0.895 356 D HN 0.486 nan 8.370 nan 0.000 0.532 357 W N 0.800 122.306 121.300 0.345 0.000 2.812 357 W HA 0.271 4.933 4.660 0.003 0.000 0.263 357 W C -0.175 176.472 176.519 0.212 0.000 1.284 357 W CA -0.578 56.990 57.345 0.371 0.000 1.430 357 W CB -0.719 28.939 29.460 0.329 0.000 1.088 357 W HN -0.310 nan 8.180 nan 0.000 0.623 358 V N 3.444 122.902 119.914 -0.760 0.000 2.681 358 V HA 0.112 4.234 4.120 0.003 0.000 0.306 358 V C 1.439 177.517 176.094 -0.026 0.000 1.077 358 V CA 1.053 62.934 62.300 -0.697 0.000 1.224 358 V CB -0.376 31.069 31.823 -0.632 0.000 0.879 358 V HN 0.180 nan 8.190 nan 0.000 0.494 359 G N 6.478 115.259 108.800 -0.031 0.000 2.535 359 G HA2 0.480 4.442 3.960 0.003 0.000 0.282 359 G HA3 0.480 4.442 3.960 0.003 0.000 0.282 359 G C -2.318 172.279 174.900 -0.505 0.000 1.350 359 G CA -1.036 44.031 45.100 -0.055 0.000 1.039 359 G HN 0.651 nan 8.290 nan 0.000 0.509 360 P HA 0.168 nan 4.420 nan 0.000 0.270 360 P C -2.658 174.107 177.300 -0.890 0.000 1.223 360 P CA -0.930 61.275 63.100 -1.492 0.000 0.785 360 P CB -0.049 31.144 31.700 -0.845 0.000 0.923 361 P HA 0.007 nan 4.420 nan 0.000 0.261 361 P C -0.302 176.803 177.300 -0.325 0.000 1.173 361 P CA 0.878 63.628 63.100 -0.583 0.000 0.760 361 P CB -0.200 31.039 31.700 -0.768 0.000 0.783 362 N N 0.708 119.304 118.700 -0.174 0.000 2.708 362 N HA 0.331 5.073 4.740 0.003 0.000 0.257 362 N C -1.571 173.934 175.510 -0.009 0.000 1.373 362 N CA -1.047 51.960 53.050 -0.070 0.000 0.843 362 N CB 1.219 39.683 38.487 -0.038 0.000 1.503 362 N HN 0.091 nan 8.380 nan 0.000 0.504 363 N N 0.591 119.303 118.700 0.020 0.000 2.626 363 N HA 0.330 5.071 4.740 0.003 0.000 0.249 363 N C -1.152 174.406 175.510 0.080 0.000 1.021 363 N CA -0.691 52.379 53.050 0.032 0.000 0.886 363 N CB 0.532 39.028 38.487 0.015 0.000 1.149 363 N HN 0.540 nan 8.380 nan 0.000 0.517 364 N N 1.984 120.756 118.700 0.120 0.000 2.725 364 N HA -0.211 4.531 4.740 0.003 0.000 0.251 364 N C 0.979 176.709 175.510 0.367 0.000 1.031 364 N CA 1.516 54.695 53.050 0.215 0.000 0.720 364 N CB -1.105 37.453 38.487 0.117 0.000 0.930 364 N HN 1.038 nan 8.380 nan 0.000 0.543 365 G N -3.018 106.007 108.800 0.376 0.000 2.258 365 G HA2 -0.323 3.639 3.960 0.003 0.000 0.233 365 G HA3 -0.323 3.639 3.960 0.003 0.000 0.233 365 G C 0.014 174.915 174.900 0.001 0.000 1.006 365 G CA 0.150 45.314 45.100 0.106 0.000 0.620 365 G HN 0.501 nan 8.290 nan 0.000 0.511 366 V N 3.125 123.059 119.914 0.033 0.000 2.408 366 V HA 0.402 4.524 4.120 0.003 0.000 0.267 366 V C 1.256 177.333 176.094 -0.028 0.000 1.047 366 V CA -0.504 61.791 62.300 -0.008 0.000 0.937 366 V CB 1.178 33.006 31.823 0.008 0.000 0.999 366 V HN 0.353 nan 8.190 nan 0.000 0.472 367 I N 5.580 126.116 120.570 -0.056 0.000 2.668 367 I HA 0.034 4.206 4.170 0.003 0.000 0.285 367 I C 0.921 177.040 176.117 0.004 0.000 1.168 367 I CA 0.274 61.549 61.300 -0.042 0.000 1.424 367 I CB 0.127 38.100 38.000 -0.045 0.000 1.377 367 I HN 0.568 nan 8.210 nan 0.000 0.560 368 K N 6.651 127.074 120.400 0.038 0.000 2.326 368 K HA 0.108 4.430 4.320 0.003 0.000 0.275 368 K C 0.250 176.936 176.600 0.143 0.000 1.018 368 K CA -0.428 55.901 56.287 0.070 0.000 0.962 368 K CB 0.662 33.185 32.500 0.040 0.000 0.953 368 K HN 0.604 nan 8.250 nan 0.000 0.475 369 E N 0.860 121.073 120.200 0.022 0.000 2.408 369 E HA 0.059 4.411 4.350 0.003 0.000 0.259 369 E C -0.752 175.751 176.600 -0.161 0.000 1.110 369 E CA -0.693 55.642 56.400 -0.108 0.000 0.929 369 E CB 0.674 30.313 29.700 -0.101 0.000 0.971 369 E HN 0.073 nan 8.360 nan 0.000 0.438 370 V N 3.278 122.870 119.914 -0.537 0.000 2.389 370 V HA 0.142 4.263 4.120 0.003 0.000 0.264 370 V C 0.323 176.232 176.094 -0.308 0.000 1.049 370 V CA -0.079 61.791 62.300 -0.717 0.000 0.932 370 V CB 0.301 31.288 31.823 -1.392 0.000 1.011 370 V HN 0.828 nan 8.190 nan 0.000 0.475 371 T N 4.116 118.594 114.554 -0.127 0.000 2.907 371 T HA 0.681 5.033 4.350 0.003 0.000 0.284 371 T C -0.489 174.182 174.700 -0.049 0.000 1.004 371 T CA -0.786 61.274 62.100 -0.066 0.000 1.063 371 T CB 1.629 70.486 68.868 -0.017 0.000 0.992 371 T HN 0.215 nan 8.240 nan 0.000 0.483 372 I N 3.175 123.723 120.570 -0.036 0.000 2.339 372 I HA 0.342 4.514 4.170 0.003 0.000 0.290 372 I C 0.232 176.346 176.117 -0.004 0.000 0.994 372 I CA -1.034 60.254 61.300 -0.021 0.000 1.191 372 I CB 0.981 38.971 38.000 -0.017 0.000 1.343 372 I HN 0.683 nan 8.210 nan 0.000 0.458 373 N N 7.978 126.679 118.700 0.002 0.000 2.424 373 N HA 0.232 4.974 4.740 0.003 0.000 0.257 373 N C -1.636 173.881 175.510 0.011 0.000 1.250 373 N CA -1.373 51.682 53.050 0.008 0.000 0.946 373 N CB 0.589 39.082 38.487 0.010 0.000 1.175 373 N HN 0.266 nan 8.380 nan 0.000 0.477 374 P HA -0.137 nan 4.420 nan 0.000 0.218 374 P C 0.297 177.608 177.300 0.018 0.000 1.146 374 P CA 1.287 64.396 63.100 0.014 0.000 0.813 374 P CB 0.106 31.813 31.700 0.011 0.000 0.778 375 D N -1.981 118.429 120.400 0.015 0.000 2.336 375 D HA -0.021 4.620 4.640 0.003 0.000 0.228 375 D C 0.670 176.986 176.300 0.027 0.000 1.120 375 D CA 0.970 54.981 54.000 0.018 0.000 0.839 375 D CB -1.281 39.524 40.800 0.008 0.000 0.932 375 D HN 0.227 nan 8.370 nan 0.000 0.509 376 T N -3.738 110.832 114.554 0.027 0.000 6.974 376 T HA -0.277 4.075 4.350 0.003 0.000 0.287 376 T C 0.530 175.227 174.700 -0.004 0.000 2.146 376 T CA 1.647 63.763 62.100 0.026 0.000 3.451 376 T CB -2.971 65.937 68.868 0.067 0.000 1.630 376 T HN 0.574 nan 8.240 nan 0.000 1.173 377 T N -0.830 113.730 114.554 0.011 0.000 2.816 377 T HA 0.653 5.004 4.350 0.003 0.000 0.282 377 T C 0.898 175.607 174.700 0.015 0.000 0.993 377 T CA -0.303 61.811 62.100 0.023 0.000 0.994 377 T CB 1.249 70.140 68.868 0.038 0.000 1.025 377 T HN 0.604 nan 8.240 nan 0.000 0.529 378 c N 0.720 119.346 118.600 0.043 0.000 2.351 378 c HA 0.877 5.449 4.570 0.003 0.000 0.359 378 c C 1.376 175.510 174.090 0.073 0.000 1.193 378 c CA -0.310 56.050 56.329 0.052 0.000 2.270 378 c CB 0.622 43.189 42.510 0.096 0.000 2.369 378 c HN 1.188 nan 8.230 nan 0.000 0.553 379 G N 0.149 108.994 108.800 0.075 0.000 2.938 379 G HA2 0.468 4.429 3.960 0.003 0.000 0.258 379 G HA3 0.468 4.429 3.960 0.003 0.000 0.258 379 G C -0.094 174.881 174.900 0.125 0.000 1.356 379 G CA -0.223 44.919 45.100 0.071 0.000 1.052 379 G HN 0.730 nan 8.290 nan 0.000 0.550 380 N N 0.227 118.963 118.700 0.060 0.000 2.714 380 N HA -0.153 4.588 4.740 0.003 0.000 0.250 380 N C -0.005 175.408 175.510 -0.162 0.000 1.117 380 N CA 1.355 54.412 53.050 0.012 0.000 0.719 380 N CB -0.550 38.012 38.487 0.124 0.000 1.081 380 N HN 0.676 nan 8.380 nan 0.000 0.557 381 D N -3.950 116.383 120.400 -0.112 0.000 3.077 381 D HA -0.224 4.418 4.640 0.003 0.000 0.212 381 D C -0.455 175.710 176.300 -0.226 0.000 1.125 381 D CA 1.042 54.936 54.000 -0.177 0.000 0.970 381 D CB -1.466 39.198 40.800 -0.227 0.000 1.110 381 D HN 0.527 nan 8.370 nan 0.000 0.419 382 W N 0.477 121.752 121.300 -0.041 0.000 2.322 382 W HA 0.380 5.041 4.660 0.003 0.000 0.307 382 W C 1.703 178.204 176.519 -0.030 0.000 1.220 382 W CA -0.898 56.437 57.345 -0.017 0.000 1.210 382 W CB 0.814 30.210 29.460 -0.107 0.000 1.223 382 W HN -0.277 nan 8.180 nan 0.000 0.511 383 V N 2.392 122.361 119.914 0.091 0.000 2.379 383 V HA -0.251 3.870 4.120 0.003 0.000 0.245 383 V C 1.272 177.409 176.094 0.072 0.000 1.044 383 V CA 0.685 62.937 62.300 -0.081 0.000 1.036 383 V CB -0.884 30.573 31.823 -0.609 0.000 0.664 383 V HN 0.876 nan 8.190 nan 0.000 0.453 384 c N 1.031 119.715 118.600 0.139 0.000 4.056 384 c HA -0.158 4.413 4.570 0.003 0.000 0.302 384 c C 1.656 175.595 174.090 -0.252 0.000 1.356 384 c CA 0.485 56.868 56.329 0.090 0.000 2.074 384 c CB -2.592 39.944 42.510 0.043 0.000 1.328 384 c HN 0.687 nan 8.230 nan 0.000 0.684 385 E N 0.427 120.342 120.200 -0.474 0.000 2.209 385 E HA -0.199 4.152 4.350 0.003 0.000 0.196 385 E C 1.929 178.261 176.600 -0.445 0.000 0.993 385 E CA 1.694 57.426 56.400 -1.113 0.000 0.819 385 E CB -0.169 29.059 29.700 -0.785 0.000 0.745 385 E HN 0.973 nan 8.360 nan 0.000 0.477 386 H N -0.266 118.689 119.070 -0.193 0.000 2.545 386 H HA 0.108 4.666 4.556 0.003 0.000 0.282 386 H C 1.328 176.747 175.328 0.152 0.000 1.020 386 H CA 0.863 56.927 56.048 0.026 0.000 1.243 386 H CB 0.001 29.683 29.762 -0.134 0.000 1.377 386 H HN 0.081 nan 8.280 nan 0.000 0.581 387 R N -0.621 119.614 120.500 -0.443 0.000 2.362 387 R HA 0.060 4.402 4.340 0.003 0.000 0.227 387 R C -0.270 176.162 176.300 0.221 0.000 0.905 387 R CA -0.442 55.517 56.100 -0.235 0.000 1.067 387 R CB 0.281 30.266 30.300 -0.525 0.000 1.078 387 R HN 0.097 nan 8.270 nan 0.000 0.516 388 W N 1.826 123.148 121.300 0.036 0.000 2.308 388 W HA 0.124 4.786 4.660 0.003 0.000 0.324 388 W C 1.541 178.132 176.519 0.119 0.000 1.387 388 W CA -0.939 56.455 57.345 0.081 0.000 1.250 388 W CB 0.041 29.571 29.460 0.116 0.000 1.257 388 W HN 0.073 nan 8.180 nan 0.000 0.554 389 R N 1.786 122.457 120.500 0.285 0.000 2.113 389 R HA -0.301 4.040 4.340 0.003 0.000 0.244 389 R C 1.658 178.073 176.300 0.192 0.000 1.142 389 R CA 2.434 58.655 56.100 0.200 0.000 0.953 389 R CB 0.050 30.415 30.300 0.108 0.000 0.860 389 R HN 0.498 nan 8.270 nan 0.000 0.438 390 Q N -0.023 119.896 119.800 0.200 0.000 2.170 390 Q HA -0.077 4.265 4.340 0.003 0.000 0.203 390 Q C 1.975 178.117 176.000 0.237 0.000 0.976 390 Q CA 1.571 57.478 55.803 0.174 0.000 0.858 390 Q CB -0.015 28.840 28.738 0.194 0.000 0.907 390 Q HN 0.469 nan 8.270 nan 0.000 0.433 391 I N -0.307 120.443 120.570 0.302 0.000 2.296 391 I HA -0.137 4.034 4.170 0.003 0.000 0.242 391 I C 2.503 178.748 176.117 0.213 0.000 1.087 391 I CA 0.516 61.963 61.300 0.244 0.000 1.393 391 I CB -0.253 37.894 38.000 0.245 0.000 1.093 391 I HN 0.156 nan 8.210 nan 0.000 0.421 392 R N 1.528 122.200 120.500 0.286 0.000 2.105 392 R HA -0.200 4.142 4.340 0.003 0.000 0.239 392 R C 1.682 178.055 176.300 0.122 0.000 1.135 392 R CA 1.821 58.093 56.100 0.286 0.000 0.967 392 R CB -0.376 30.172 30.300 0.414 0.000 0.861 392 R HN 0.347 nan 8.270 nan 0.000 0.442 393 N N -0.029 118.754 118.700 0.138 0.000 2.396 393 N HA -0.074 4.667 4.740 0.003 0.000 0.180 393 N C 1.473 177.059 175.510 0.127 0.000 1.028 393 N CA 0.854 53.979 53.050 0.125 0.000 0.893 393 N CB -0.035 38.532 38.487 0.133 0.000 0.967 393 N HN 0.219 nan 8.380 nan 0.000 0.440 394 M N -0.200 119.456 119.600 0.092 0.000 2.447 394 M HA 0.080 4.562 4.480 0.003 0.000 0.264 394 M C 1.799 178.114 176.300 0.025 0.000 1.095 394 M CA 0.318 55.654 55.300 0.059 0.000 1.125 394 M CB -0.478 32.133 32.600 0.018 0.000 1.389 394 M HN -0.130 nan 8.290 nan 0.000 0.459 395 V N 0.408 120.283 119.914 -0.065 0.000 2.358 395 V HA -0.229 3.893 4.120 0.003 0.000 0.246 395 V C 2.291 178.258 176.094 -0.212 0.000 1.047 395 V CA 1.438 63.600 62.300 -0.231 0.000 1.035 395 V CB -0.394 31.084 31.823 -0.575 0.000 0.658 395 V HN 0.333 nan 8.190 nan 0.000 0.452 396 I N -1.019 119.458 120.570 -0.155 0.000 2.353 396 I HA -0.216 3.956 4.170 0.003 0.000 0.248 396 I C 2.271 178.269 176.117 -0.198 0.000 1.119 396 I CA 1.502 62.707 61.300 -0.158 0.000 1.417 396 I CB -0.361 37.587 38.000 -0.087 0.000 1.078 396 I HN 0.329 nan 8.210 nan 0.000 0.421 397 F N 1.896 121.672 119.950 -0.290 0.000 2.091 397 F HA -0.279 4.250 4.527 0.003 0.000 0.299 397 F C 2.709 178.371 175.800 -0.230 0.000 1.103 397 F CA 1.814 59.610 58.000 -0.341 0.000 1.228 397 F CB -0.353 38.593 39.000 -0.091 0.000 0.984 397 F HN -0.150 nan 8.300 nan 0.000 0.477 398 R N 0.227 120.833 120.500 0.176 0.000 2.096 398 R HA -0.186 4.156 4.340 0.003 0.000 0.235 398 R C 2.010 178.262 176.300 -0.080 0.000 1.127 398 R CA 1.703 57.848 56.100 0.074 0.000 0.968 398 R CB -0.358 29.951 30.300 0.015 0.000 0.861 398 R HN 0.312 nan 8.270 nan 0.000 0.440 399 N N -0.014 118.605 118.700 -0.134 0.000 2.084 399 N HA -0.133 4.609 4.740 0.003 0.000 0.190 399 N C 1.778 177.192 175.510 -0.160 0.000 1.030 399 N CA 1.337 54.304 53.050 -0.138 0.000 0.849 399 N CB -0.388 38.011 38.487 -0.146 0.000 1.012 399 N HN 0.034 nan 8.380 nan 0.000 0.423 400 V N 1.073 120.835 119.914 -0.253 0.000 2.343 400 V HA -0.141 3.981 4.120 0.003 0.000 0.247 400 V C 2.152 178.104 176.094 -0.236 0.000 1.051 400 V CA 1.617 63.753 62.300 -0.274 0.000 1.036 400 V CB -0.578 30.967 31.823 -0.465 0.000 0.654 400 V HN 0.319 nan 8.190 nan 0.000 0.451 401 V N -1.869 117.871 119.914 -0.289 0.000 3.649 401 V HA 0.223 4.345 4.120 0.003 0.000 0.275 401 V C 0.675 176.718 176.094 -0.084 0.000 1.281 401 V CA -0.093 62.085 62.300 -0.203 0.000 1.143 401 V CB -0.486 31.165 31.823 -0.287 0.000 0.892 401 V HN 0.478 nan 8.190 nan 0.000 0.441 402 D N 1.607 121.962 120.400 -0.075 0.000 2.586 402 D HA 0.351 4.993 4.640 0.003 0.000 0.234 402 D C 1.477 177.766 176.300 -0.018 0.000 1.132 402 D CA 2.148 56.128 54.000 -0.035 0.000 0.860 402 D CB 0.267 41.044 40.800 -0.038 0.000 1.159 402 D HN 0.644 nan 8.370 nan 0.000 0.490 403 G N 3.031 111.831 108.800 0.000 0.000 2.241 403 G HA2 -0.251 3.710 3.960 0.003 0.000 0.244 403 G HA3 -0.251 3.710 3.960 0.003 0.000 0.244 403 G C 0.235 175.146 174.900 0.019 0.000 0.998 403 G CA 0.033 45.138 45.100 0.007 0.000 0.621 403 G HN 0.590 nan 8.290 nan 0.000 0.519 404 Q N 1.638 121.451 119.800 0.021 0.000 2.340 404 Q HA 0.415 4.757 4.340 0.003 0.000 0.249 404 Q C -2.024 174.019 176.000 0.072 0.000 0.957 404 Q CA -1.265 54.561 55.803 0.039 0.000 0.882 404 Q CB 1.240 29.995 28.738 0.029 0.000 1.235 404 Q HN 0.435 nan 8.270 nan 0.000 0.439 405 P HA 0.118 nan 4.420 nan 0.000 0.277 405 P C -0.737 176.672 177.300 0.181 0.000 1.240 405 P CA -0.446 62.727 63.100 0.123 0.000 0.798 405 P CB 0.466 32.230 31.700 0.106 0.000 0.979 406 F N 3.298 123.270 119.950 0.037 0.000 2.466 406 F HA 0.299 4.828 4.527 0.003 0.000 0.363 406 F C 0.244 176.123 175.800 0.132 0.000 1.109 406 F CA 0.714 58.746 58.000 0.054 0.000 1.161 406 F CB 0.064 38.998 39.000 -0.109 0.000 1.117 406 F HN 0.414 nan 8.300 nan 0.000 0.539 407 T N 1.706 116.180 114.554 -0.132 0.000 2.696 407 T HA 0.322 4.673 4.350 0.003 0.000 0.291 407 T C -0.214 174.497 174.700 0.019 0.000 1.095 407 T CA -1.060 61.030 62.100 -0.016 0.000 1.026 407 T CB 1.314 70.235 68.868 0.088 0.000 1.390 407 T HN 0.519 nan 8.240 nan 0.000 0.513 408 N N 0.626 119.410 118.700 0.140 0.000 2.716 408 N HA -0.129 4.612 4.740 0.003 0.000 0.250 408 N C -0.532 175.159 175.510 0.302 0.000 1.033 408 N CA 0.663 53.850 53.050 0.229 0.000 0.727 408 N CB -0.856 37.788 38.487 0.261 0.000 0.950 408 N HN 0.743 nan 8.380 nan 0.000 0.541 409 W N 1.190 122.546 121.300 0.092 0.000 2.216 409 W HA 0.337 4.999 4.660 0.003 0.000 0.326 409 W C -0.526 176.156 176.519 0.271 0.000 1.319 409 W CA -0.194 57.245 57.345 0.156 0.000 1.213 409 W CB 0.273 29.820 29.460 0.144 0.000 1.171 409 W HN 0.211 nan 8.180 nan 0.000 0.557 410 Y N 5.429 125.314 120.300 -0.692 0.000 2.524 410 Y HA 0.429 4.981 4.550 0.003 0.000 0.347 410 Y C -1.557 173.926 175.900 -0.696 0.000 1.005 410 Y CA -0.888 56.959 58.100 -0.422 0.000 1.025 410 Y CB 1.479 39.879 38.460 -0.100 0.000 1.275 410 Y HN 0.536 nan 8.280 nan 0.000 0.460 411 D N 1.756 121.381 120.400 -1.291 0.000 2.654 411 D HA 0.193 4.835 4.640 0.003 0.000 0.231 411 D C -1.152 174.678 176.300 -0.784 0.000 1.239 411 D CA -0.782 52.748 54.000 -0.783 0.000 0.790 411 D CB 0.948 41.693 40.800 -0.092 0.000 1.480 411 D HN 0.453 nan 8.370 nan 0.000 0.442 412 N N 0.887 119.418 118.700 -0.280 0.000 2.235 412 N HA 0.200 4.941 4.740 0.003 0.000 0.209 412 N C 1.357 176.901 175.510 0.056 0.000 1.122 412 N CA 0.313 53.352 53.050 -0.019 0.000 0.845 412 N CB 0.421 39.058 38.487 0.250 0.000 1.004 412 N HN 1.059 nan 8.380 nan 0.000 0.499 413 G N -1.243 107.572 108.800 0.025 0.000 2.179 413 G HA2 -0.323 3.638 3.960 0.003 0.000 0.260 413 G HA3 -0.323 3.638 3.960 0.003 0.000 0.260 413 G C 0.417 175.346 174.900 0.048 0.000 0.977 413 G CA 0.670 45.809 45.100 0.066 0.000 0.641 413 G HN 0.635 nan 8.290 nan 0.000 0.533 414 S N -0.687 115.043 115.700 0.049 0.000 3.896 414 S HA 0.449 4.921 4.470 0.003 0.000 0.187 414 S C 0.888 175.435 174.600 -0.088 0.000 1.007 414 S CA 0.753 58.962 58.200 0.015 0.000 1.499 414 S CB 0.223 63.522 63.200 0.166 0.000 0.986 414 S HN 0.301 nan 8.310 nan 0.000 0.827 415 N N 0.694 119.321 118.700 -0.122 0.000 2.351 415 N HA 0.343 5.085 4.740 0.003 0.000 0.254 415 N C -1.375 174.036 175.510 -0.165 0.000 1.241 415 N CA -0.084 52.856 53.050 -0.183 0.000 0.883 415 N CB 1.094 39.440 38.487 -0.235 0.000 1.202 415 N HN 0.293 nan 8.380 nan 0.000 0.512 416 Q N 1.458 121.214 119.800 -0.074 0.000 2.381 416 Q HA 0.483 4.825 4.340 0.003 0.000 0.263 416 Q C -0.891 175.099 176.000 -0.017 0.000 1.030 416 Q CA -0.751 55.040 55.803 -0.021 0.000 0.772 416 Q CB 2.248 31.141 28.738 0.259 0.000 1.232 416 Q HN 0.116 nan 8.270 nan 0.000 0.476 417 V N -1.220 118.618 119.914 -0.126 0.000 3.078 417 V HA 1.050 5.172 4.120 0.003 0.000 0.311 417 V C -1.298 174.655 176.094 -0.236 0.000 1.138 417 V CA -0.823 61.319 62.300 -0.264 0.000 1.007 417 V CB 1.980 33.555 31.823 -0.415 0.000 1.045 417 V HN 0.744 nan 8.190 nan 0.000 0.432 418 A N 2.522 125.115 122.820 -0.379 0.000 2.594 418 A HA 1.047 5.368 4.320 0.003 0.000 0.295 418 A C -1.188 176.173 177.584 -0.371 0.000 1.071 418 A CA -0.276 51.480 52.037 -0.469 0.000 0.685 418 A CB 1.820 20.544 19.000 -0.461 0.000 1.285 418 A HN 2.405 nan 8.150 nan 0.000 0.405 419 F N -1.092 118.477 119.950 -0.635 0.000 2.719 419 F HA 0.813 5.342 4.527 0.003 0.000 0.309 419 F C -0.070 175.480 175.800 -0.417 0.000 1.138 419 F CA -0.328 57.453 58.000 -0.365 0.000 0.943 419 F CB 0.752 39.639 39.000 -0.189 0.000 1.304 419 F HN 1.066 nan 8.300 nan 0.000 0.445 420 G N 0.665 109.565 108.800 0.167 0.000 2.644 420 G HA2 0.691 4.652 3.960 0.003 0.000 0.307 420 G HA3 0.691 4.652 3.960 0.003 0.000 0.307 420 G C -1.456 173.600 174.900 0.260 0.000 1.250 420 G CA -1.290 43.975 45.100 0.275 0.000 0.996 420 G HN 0.591 nan 8.290 nan 0.000 0.489 421 R N 0.268 120.897 120.500 0.215 0.000 2.415 421 R HA 0.483 4.825 4.340 0.003 0.000 0.292 421 R C 0.845 177.201 176.300 0.094 0.000 1.295 421 R CA 0.013 56.214 56.100 0.167 0.000 1.137 421 R CB 0.302 30.689 30.300 0.145 0.000 1.135 421 R HN 1.276 nan 8.270 nan 0.000 0.560 422 G N 3.480 112.338 108.800 0.096 0.000 2.611 422 G HA2 -0.421 3.540 3.960 0.003 0.000 0.301 422 G HA3 -0.421 3.540 3.960 0.003 0.000 0.301 422 G C 0.288 175.224 174.900 0.060 0.000 1.233 422 G CA 0.609 45.749 45.100 0.067 0.000 0.993 422 G HN 0.646 nan 8.290 nan 0.000 0.553 423 N N 0.625 119.348 118.700 0.039 0.000 2.282 423 N HA 0.191 4.933 4.740 0.003 0.000 0.240 423 N C 1.273 176.800 175.510 0.028 0.000 1.182 423 N CA -0.045 53.025 53.050 0.032 0.000 0.874 423 N CB 0.527 39.032 38.487 0.030 0.000 1.126 423 N HN 0.546 nan 8.380 nan 0.000 0.516 424 R N -0.398 120.108 120.500 0.010 0.000 2.373 424 R HA 0.345 4.687 4.340 0.003 0.000 0.221 424 R C 0.383 176.644 176.300 -0.066 0.000 0.893 424 R CA 0.379 56.468 56.100 -0.019 0.000 1.049 424 R CB 1.261 31.523 30.300 -0.063 0.000 1.119 424 R HN 0.288 nan 8.270 nan 0.000 0.535 425 G N 0.481 109.249 108.800 -0.053 0.000 2.667 425 G HA2 0.500 4.462 3.960 0.003 0.000 0.294 425 G HA3 0.500 4.462 3.960 0.003 0.000 0.294 425 G C -2.080 172.948 174.900 0.213 0.000 1.467 425 G CA -0.430 44.630 45.100 -0.066 0.000 0.852 425 G HN -0.005 nan 8.290 nan 0.000 0.521 426 F N 0.607 120.626 119.950 0.114 0.000 2.608 426 F HA 0.823 5.352 4.527 0.003 0.000 0.309 426 F C -1.154 174.585 175.800 -0.102 0.000 1.103 426 F CA -1.031 56.954 58.000 -0.024 0.000 0.954 426 F CB 2.083 41.026 39.000 -0.096 0.000 1.267 426 F HN 0.535 nan 8.300 nan 0.000 0.444 427 I N 5.180 125.119 120.570 -1.051 0.000 2.722 427 I HA 0.728 4.900 4.170 0.003 0.000 0.295 427 I C -1.854 173.524 176.117 -1.231 0.000 1.161 427 I CA -0.767 59.948 61.300 -0.975 0.000 1.032 427 I CB 2.064 39.489 38.000 -0.959 0.000 1.244 427 I HN 0.379 nan 8.210 nan 0.000 0.421 428 V N 6.711 126.006 119.914 -1.031 0.000 2.638 428 V HA 0.537 4.659 4.120 0.003 0.000 0.306 428 V C -1.033 174.559 176.094 -0.837 0.000 1.052 428 V CA -0.511 61.239 62.300 -0.917 0.000 0.885 428 V CB 1.732 32.969 31.823 -0.978 0.000 0.999 428 V HN 0.472 nan 8.190 nan 0.000 0.424 429 F N 2.441 122.108 119.950 -0.472 0.000 2.532 429 F HA 0.617 5.146 4.527 0.003 0.000 0.321 429 F C 0.182 175.732 175.800 -0.418 0.000 1.089 429 F CA -0.672 57.126 58.000 -0.336 0.000 0.926 429 F CB 1.982 40.809 39.000 -0.288 0.000 1.168 429 F HN 0.471 nan 8.300 nan 0.000 0.459 430 N N 1.776 120.406 118.700 -0.118 0.000 2.576 430 N HA 0.190 4.932 4.740 0.003 0.000 0.269 430 N C -1.057 174.375 175.510 -0.130 0.000 1.058 430 N CA -0.277 52.668 53.050 -0.174 0.000 0.860 430 N CB 0.544 38.940 38.487 -0.151 0.000 1.249 430 N HN 0.573 nan 8.380 nan 0.000 0.525 431 N N 1.960 120.552 118.700 -0.180 0.000 2.338 431 N HA 0.194 4.936 4.740 0.003 0.000 0.251 431 N C -1.129 174.220 175.510 -0.269 0.000 1.199 431 N CA -0.195 52.741 53.050 -0.190 0.000 0.879 431 N CB 0.335 38.702 38.487 -0.200 0.000 1.159 431 N HN 0.478 nan 8.380 nan 0.000 0.514 432 D N -0.677 119.476 120.400 -0.412 0.000 2.385 432 D HA 0.184 4.826 4.640 0.003 0.000 0.254 432 D C -0.129 175.828 176.300 -0.572 0.000 1.053 432 D CA -0.224 53.350 54.000 -0.710 0.000 0.992 432 D CB 1.031 40.947 40.800 -1.473 0.000 1.145 432 D HN 0.089 nan 8.370 nan 0.000 0.523 433 D N 0.720 120.839 120.400 -0.468 0.000 2.413 433 D HA 0.120 4.761 4.640 0.003 0.000 0.237 433 D C -0.098 176.318 176.300 0.193 0.000 1.171 433 D CA 0.043 54.019 54.000 -0.040 0.000 0.839 433 D CB -0.087 40.794 40.800 0.136 0.000 0.950 433 D HN 0.306 nan 8.370 nan 0.000 0.499 434 W N -1.171 120.166 121.300 0.062 0.000 3.075 434 W HA 0.514 5.176 4.660 0.003 0.000 0.334 434 W C -0.432 176.144 176.519 0.095 0.000 1.243 434 W CA -1.051 56.334 57.345 0.067 0.000 1.170 434 W CB 0.066 29.561 29.460 0.058 0.000 1.452 434 W HN -0.422 nan 8.180 nan 0.000 0.572 435 S N 1.366 117.257 115.700 0.319 0.000 2.576 435 S HA 0.322 4.793 4.470 0.003 0.000 0.272 435 S C -1.122 173.664 174.600 0.310 0.000 1.352 435 S CA -0.124 58.218 58.200 0.238 0.000 1.021 435 S CB 0.211 63.527 63.200 0.193 0.000 0.887 435 S HN 0.420 nan 8.310 nan 0.000 0.542 436 F N 1.966 121.972 119.950 0.093 0.000 2.477 436 F HA 0.554 5.083 4.527 0.003 0.000 0.335 436 F C -0.183 175.658 175.800 0.067 0.000 1.130 436 F CA -0.376 57.677 58.000 0.089 0.000 0.948 436 F CB 1.351 40.364 39.000 0.022 0.000 1.154 436 F HN 0.409 nan 8.300 nan 0.000 0.439 437 S N 7.544 123.038 115.700 -0.343 0.000 2.775 437 S HA 0.787 5.259 4.470 0.003 0.000 0.277 437 S C -1.998 172.375 174.600 -0.379 0.000 1.156 437 S CA -0.432 57.648 58.200 -0.200 0.000 1.081 437 S CB 0.601 63.843 63.200 0.069 0.000 1.054 437 S HN 0.776 nan 8.310 nan 0.000 0.482 438 L N 3.596 124.510 121.223 -0.514 0.000 2.582 438 L HA 0.630 4.971 4.340 0.003 0.000 0.257 438 L C -0.765 176.054 176.870 -0.085 0.000 0.974 438 L CA 0.007 54.654 54.840 -0.321 0.000 0.851 438 L CB 2.227 43.887 42.059 -0.665 0.000 1.424 438 L HN 0.537 nan 8.230 nan 0.000 0.412 439 T N 4.131 118.731 114.554 0.076 0.000 2.767 439 T HA 0.735 5.086 4.350 0.003 0.000 0.288 439 T C -0.462 174.266 174.700 0.047 0.000 0.963 439 T CA -0.153 62.025 62.100 0.131 0.000 1.019 439 T CB 0.377 69.319 68.868 0.124 0.000 0.923 439 T HN 0.400 nan 8.240 nan 0.000 0.468 440 L N 2.240 123.522 121.223 0.099 0.000 2.309 440 L HA 0.595 4.937 4.340 0.003 0.000 0.261 440 L C -0.248 176.594 176.870 -0.047 0.000 1.021 440 L CA -1.400 53.448 54.840 0.014 0.000 0.823 440 L CB 1.951 44.031 42.059 0.034 0.000 1.366 440 L HN 0.382 nan 8.230 nan 0.000 0.423 441 Q N 0.307 120.060 119.800 -0.079 0.000 2.279 441 Q HA 0.222 4.564 4.340 0.003 0.000 0.256 441 Q C 0.380 176.161 176.000 -0.365 0.000 0.937 441 Q CA 0.088 55.811 55.803 -0.133 0.000 0.933 441 Q CB 1.458 30.174 28.738 -0.036 0.000 1.189 441 Q HN 0.704 nan 8.270 nan 0.000 0.417 442 T N 0.165 114.409 114.554 -0.516 0.000 3.015 442 T HA 0.289 4.641 4.350 0.003 0.000 0.250 442 T C 1.254 175.718 174.700 -0.394 0.000 1.057 442 T CA 0.372 61.890 62.100 -0.970 0.000 1.066 442 T CB -0.039 68.282 68.868 -0.912 0.000 0.959 442 T HN 1.060 nan 8.240 nan 0.000 0.488 443 G N 1.141 109.824 108.800 -0.196 0.000 2.162 443 G HA2 -0.170 3.792 3.960 0.003 0.000 0.260 443 G HA3 -0.170 3.792 3.960 0.003 0.000 0.260 443 G C -0.257 174.610 174.900 -0.056 0.000 0.976 443 G CA 0.265 45.324 45.100 -0.069 0.000 0.655 443 G HN 0.558 nan 8.290 nan 0.000 0.533 444 L N 0.669 121.825 121.223 -0.112 0.000 2.344 444 L HA 0.656 4.998 4.340 0.003 0.000 0.272 444 L C -1.733 175.136 176.870 -0.001 0.000 1.035 444 L CA -2.400 52.397 54.840 -0.071 0.000 0.807 444 L CB 0.921 42.846 42.059 -0.223 0.000 1.237 444 L HN -0.158 nan 8.230 nan 0.000 0.442 445 P HA 0.169 nan 4.420 nan 0.000 0.269 445 P C -0.908 176.493 177.300 0.167 0.000 1.215 445 P CA -0.340 62.826 63.100 0.110 0.000 0.780 445 P CB 0.478 32.248 31.700 0.116 0.000 0.898 446 A N 2.010 124.893 122.820 0.105 0.000 2.483 446 A HA 0.543 4.865 4.320 0.003 0.000 0.238 446 A C 0.786 178.453 177.584 0.138 0.000 1.070 446 A CA 1.118 53.224 52.037 0.115 0.000 0.770 446 A CB -0.793 18.243 19.000 0.060 0.000 1.008 446 A HN 0.752 nan 8.150 nan 0.000 0.497 447 G N -0.391 108.509 108.800 0.167 0.000 2.341 447 G HA2 0.447 4.408 3.960 0.003 0.000 0.293 447 G HA3 0.447 4.408 3.960 0.003 0.000 0.293 447 G C -0.816 174.123 174.900 0.064 0.000 1.298 447 G CA -0.181 44.945 45.100 0.043 0.000 0.868 447 G HN 0.961 nan 8.290 nan 0.000 0.540 448 T N 1.033 115.510 114.554 -0.129 0.000 2.758 448 T HA 0.637 4.989 4.350 0.003 0.000 0.285 448 T C -1.247 173.278 174.700 -0.291 0.000 0.981 448 T CA 0.079 62.061 62.100 -0.195 0.000 0.965 448 T CB 0.664 69.418 68.868 -0.191 0.000 0.927 448 T HN 0.374 nan 8.240 nan 0.000 0.448 449 Y N 0.654 120.795 120.300 -0.266 0.000 2.429 449 Y HA 0.436 4.988 4.550 0.003 0.000 0.342 449 Y C 0.477 176.247 175.900 -0.218 0.000 1.004 449 Y CA -1.284 56.694 58.100 -0.203 0.000 1.075 449 Y CB 0.970 39.339 38.460 -0.153 0.000 1.214 449 Y HN 0.574 nan 8.280 nan 0.000 0.455 450 c N 2.214 120.786 118.600 -0.048 0.000 2.514 450 c HA 0.178 4.750 4.570 0.003 0.000 0.392 450 c C 0.348 174.407 174.090 -0.052 0.000 1.294 450 c CA -0.746 55.539 56.329 -0.075 0.000 1.957 450 c CB -0.434 42.028 42.510 -0.081 0.000 2.541 450 c HN 0.793 nan 8.230 nan 0.000 0.569 451 D N 1.615 121.980 120.400 -0.057 0.000 2.371 451 D HA 0.158 4.800 4.640 0.003 0.000 0.256 451 D C 0.994 177.256 176.300 -0.064 0.000 1.193 451 D CA -0.311 53.657 54.000 -0.054 0.000 0.881 451 D CB 0.973 41.732 40.800 -0.067 0.000 1.143 451 D HN 0.437 nan 8.370 nan 0.000 0.473 452 V N 2.632 122.518 119.914 -0.046 0.000 3.573 452 V HA 0.009 4.131 4.120 0.003 0.000 0.270 452 V C 1.458 177.521 176.094 -0.053 0.000 1.221 452 V CA 0.346 62.638 62.300 -0.014 0.000 1.163 452 V CB -0.665 31.212 31.823 0.089 0.000 0.847 452 V HN 0.537 nan 8.190 nan 0.000 0.468 453 I N 2.126 122.601 120.570 -0.158 0.000 2.429 453 I HA -0.016 4.156 4.170 0.003 0.000 0.247 453 I C 2.690 178.685 176.117 -0.203 0.000 1.099 453 I CA 1.901 63.035 61.300 -0.276 0.000 1.422 453 I CB -0.984 36.631 38.000 -0.643 0.000 1.112 453 I HN 0.600 nan 8.210 nan 0.000 0.430 454 S N -0.304 115.293 115.700 -0.172 0.000 2.501 454 S HA 0.298 4.769 4.470 0.003 0.000 0.220 454 S C 1.016 175.574 174.600 -0.069 0.000 0.997 454 S CA 0.369 58.499 58.200 -0.117 0.000 0.919 454 S CB 0.122 63.259 63.200 -0.105 0.000 0.778 454 S HN 0.418 nan 8.310 nan 0.000 0.523 455 G N -0.298 108.468 108.800 -0.057 0.000 2.731 455 G HA2 0.551 4.513 3.960 0.003 0.000 0.309 455 G HA3 0.551 4.513 3.960 0.003 0.000 0.309 455 G C -2.269 172.622 174.900 -0.015 0.000 1.273 455 G CA -0.596 44.486 45.100 -0.031 0.000 0.798 455 G HN 0.174 nan 8.290 nan 0.000 0.509 456 D N -0.392 120.003 120.400 -0.009 0.000 2.552 456 D HA 0.375 5.017 4.640 0.003 0.000 0.239 456 D C -0.943 175.348 176.300 -0.014 0.000 1.139 456 D CA -0.513 53.488 54.000 0.002 0.000 0.914 456 D CB 2.861 43.673 40.800 0.020 0.000 1.461 456 D HN 0.400 nan 8.370 nan 0.000 0.462 457 K N 1.515 121.906 120.400 -0.015 0.000 2.234 457 K HA 0.520 4.842 4.320 0.003 0.000 0.277 457 K C -0.966 175.624 176.600 -0.016 0.000 1.038 457 K CA -0.359 55.909 56.287 -0.031 0.000 0.888 457 K CB 0.501 32.973 32.500 -0.047 0.000 1.091 457 K HN 0.372 nan 8.250 nan 0.000 0.467 458 I N 4.415 124.974 120.570 -0.018 0.000 2.542 458 I HA 0.123 4.294 4.170 0.003 0.000 0.278 458 I C -0.986 175.122 176.117 -0.015 0.000 1.069 458 I CA -0.982 60.312 61.300 -0.010 0.000 1.100 458 I CB 1.275 39.274 38.000 -0.003 0.000 1.204 458 I HN 0.798 nan 8.210 nan 0.000 0.470 459 N N 4.581 123.271 118.700 -0.017 0.000 2.614 459 N HA -0.188 4.553 4.740 0.003 0.000 0.276 459 N C 0.962 176.457 175.510 -0.025 0.000 1.119 459 N CA 1.198 54.236 53.050 -0.019 0.000 0.742 459 N CB -0.805 37.675 38.487 -0.012 0.000 0.900 459 N HN 1.117 nan 8.380 nan 0.000 0.549 460 G N -1.081 107.697 108.800 -0.036 0.000 2.175 460 G HA2 -0.366 3.595 3.960 0.003 0.000 0.265 460 G HA3 -0.366 3.595 3.960 0.003 0.000 0.265 460 G C -0.113 174.763 174.900 -0.040 0.000 0.979 460 G CA 0.479 45.554 45.100 -0.042 0.000 0.663 460 G HN 0.664 nan 8.290 nan 0.000 0.533 461 N N -0.917 117.762 118.700 -0.036 0.000 2.265 461 N HA 0.593 5.334 4.740 0.003 0.000 0.300 461 N C -0.719 174.768 175.510 -0.038 0.000 1.148 461 N CA -0.073 52.958 53.050 -0.032 0.000 0.772 461 N CB 1.900 40.375 38.487 -0.020 0.000 1.434 461 N HN 0.128 nan 8.380 nan 0.000 0.481 462 c N 0.378 118.955 118.600 -0.039 0.000 2.351 462 c HA 0.403 4.975 4.570 0.003 0.000 0.326 462 c C 1.844 175.917 174.090 -0.029 0.000 1.272 462 c CA -0.550 55.754 56.329 -0.043 0.000 1.650 462 c CB 0.696 43.170 42.510 -0.061 0.000 2.257 462 c HN 0.838 nan 8.230 nan 0.000 0.505 463 T N -0.808 113.732 114.554 -0.024 0.000 3.081 463 T HA 0.309 4.661 4.350 0.003 0.000 0.250 463 T C 0.825 175.512 174.700 -0.021 0.000 1.100 463 T CA 0.622 62.712 62.100 -0.017 0.000 1.038 463 T CB 0.214 69.076 68.868 -0.009 0.000 0.962 463 T HN 0.844 nan 8.240 nan 0.000 0.516 464 G N 0.895 109.677 108.800 -0.030 0.000 3.264 464 G HA2 0.668 4.630 3.960 0.003 0.000 0.168 464 G HA3 0.668 4.630 3.960 0.003 0.000 0.168 464 G C -0.733 174.145 174.900 -0.038 0.000 1.145 464 G CA -1.221 43.857 45.100 -0.035 0.000 0.855 464 G HN 0.394 nan 8.290 nan 0.000 0.629 465 I N 0.958 121.501 120.570 -0.046 0.000 2.696 465 I HA 0.211 4.383 4.170 0.003 0.000 0.284 465 I C 0.093 176.165 176.117 -0.074 0.000 1.129 465 I CA 0.268 61.542 61.300 -0.044 0.000 1.410 465 I CB 1.017 38.993 38.000 -0.040 0.000 1.399 465 I HN 0.124 nan 8.210 nan 0.000 0.579 466 K N 6.063 126.404 120.400 -0.098 0.000 2.244 466 K HA 0.572 4.894 4.320 0.003 0.000 0.260 466 K C -1.096 175.296 176.600 -0.346 0.000 0.951 466 K CA -0.775 55.372 56.287 -0.233 0.000 0.826 466 K CB 2.055 34.385 32.500 -0.284 0.000 1.108 466 K HN 0.326 nan 8.250 nan 0.000 0.433 467 I N 3.343 123.684 120.570 -0.381 0.000 2.404 467 I HA 0.252 4.424 4.170 0.003 0.000 0.293 467 I C -0.673 175.166 176.117 -0.463 0.000 0.992 467 I CA -0.848 60.233 61.300 -0.366 0.000 1.149 467 I CB 1.007 38.851 38.000 -0.260 0.000 1.315 467 I HN 0.520 nan 8.210 nan 0.000 0.446 468 Y N 4.873 125.116 120.300 -0.096 0.000 2.369 468 Y HA 0.406 4.958 4.550 0.003 0.000 0.337 468 Y C 0.259 176.122 175.900 -0.063 0.000 0.961 468 Y CA -0.789 57.288 58.100 -0.038 0.000 1.186 468 Y CB 1.444 39.876 38.460 -0.047 0.000 1.139 468 Y HN 0.170 nan 8.280 nan 0.000 0.494 469 V N 4.277 124.255 119.914 0.107 0.000 2.364 469 V HA 0.281 4.403 4.120 0.003 0.000 0.272 469 V C 0.182 176.318 176.094 0.071 0.000 1.036 469 V CA -0.814 61.509 62.300 0.037 0.000 0.880 469 V CB 0.885 32.714 31.823 0.009 0.000 0.991 469 V HN 0.895 nan 8.190 nan 0.000 0.460 470 S N 2.890 118.608 115.700 0.031 0.000 2.634 470 S HA 0.169 4.641 4.470 0.003 0.000 0.261 470 S C 0.875 175.487 174.600 0.020 0.000 1.271 470 S CA -0.579 57.637 58.200 0.027 0.000 0.985 470 S CB 0.702 63.907 63.200 0.008 0.000 0.968 470 S HN 0.689 nan 8.310 nan 0.000 0.568 471 D N 1.289 121.699 120.400 0.016 0.000 2.239 471 D HA -0.141 4.501 4.640 0.003 0.000 0.202 471 D C 0.913 177.217 176.300 0.007 0.000 0.993 471 D CA 1.596 55.605 54.000 0.014 0.000 0.874 471 D CB -0.321 40.484 40.800 0.009 0.000 0.922 471 D HN 0.846 nan 8.370 nan 0.000 0.464 472 D N -1.147 119.254 120.400 0.000 0.000 2.358 472 D HA 0.146 4.787 4.640 0.003 0.000 0.224 472 D C 1.417 177.706 176.300 -0.017 0.000 1.123 472 D CA 0.401 54.398 54.000 -0.004 0.000 0.833 472 D CB 0.074 40.873 40.800 -0.003 0.000 0.946 472 D HN 0.187 nan 8.370 nan 0.000 0.505 473 G N 0.623 109.408 108.800 -0.025 0.000 2.184 473 G HA2 -0.283 3.679 3.960 0.003 0.000 0.264 473 G HA3 -0.283 3.679 3.960 0.003 0.000 0.264 473 G C 0.247 175.090 174.900 -0.095 0.000 0.975 473 G CA 0.064 45.126 45.100 -0.062 0.000 0.642 473 G HN 0.329 nan 8.290 nan 0.000 0.536 474 K N 0.484 120.849 120.400 -0.058 0.000 2.185 474 K HA 0.772 5.093 4.320 0.003 0.000 0.271 474 K C 0.250 176.815 176.600 -0.058 0.000 1.013 474 K CA 0.488 56.743 56.287 -0.052 0.000 0.943 474 K CB 1.719 34.207 32.500 -0.020 0.000 0.998 474 K HN 1.046 nan 8.250 nan 0.000 0.468 475 A N 1.751 124.536 122.820 -0.058 0.000 2.547 475 A HA 0.349 4.670 4.320 0.003 0.000 0.297 475 A C -1.653 175.838 177.584 -0.154 0.000 1.056 475 A CA -0.722 51.224 52.037 -0.152 0.000 0.688 475 A CB 0.977 19.787 19.000 -0.317 0.000 1.282 475 A HN 0.809 nan 8.150 nan 0.000 0.400 476 H N 0.483 119.381 119.070 -0.287 0.000 2.473 476 H HA 0.730 5.288 4.556 0.003 0.000 0.327 476 H C -1.588 173.525 175.328 -0.358 0.000 1.105 476 H CA -0.272 55.672 56.048 -0.174 0.000 1.280 476 H CB 0.488 30.196 29.762 -0.090 0.000 1.450 476 H HN 0.415 nan 8.280 nan 0.000 0.492 477 F N 2.174 121.804 119.950 -0.534 0.000 2.540 477 F HA 0.445 4.973 4.527 0.003 0.000 0.317 477 F C -0.223 175.425 175.800 -0.253 0.000 1.104 477 F CA -0.659 57.212 58.000 -0.214 0.000 0.913 477 F CB 2.215 41.251 39.000 0.060 0.000 1.170 477 F HN 0.409 nan 8.300 nan 0.000 0.450 478 S N 4.057 119.823 115.700 0.109 0.000 2.605 478 S HA 0.739 5.210 4.470 0.003 0.000 0.308 478 S C -0.822 173.891 174.600 0.189 0.000 1.113 478 S CA -0.520 57.774 58.200 0.158 0.000 1.049 478 S CB 0.944 64.235 63.200 0.150 0.000 1.001 478 S HN 0.435 nan 8.310 nan 0.000 0.480 479 I N 2.280 122.992 120.570 0.237 0.000 2.497 479 I HA 0.275 4.447 4.170 0.003 0.000 0.284 479 I C 0.122 176.319 176.117 0.133 0.000 1.060 479 I CA -0.441 60.943 61.300 0.140 0.000 1.071 479 I CB 1.937 39.973 38.000 0.060 0.000 1.216 479 I HN 0.531 nan 8.210 nan 0.000 0.442 480 S N 4.392 120.147 115.700 0.092 0.000 2.572 480 S HA 0.070 4.542 4.470 0.003 0.000 0.279 480 S C 1.425 176.060 174.600 0.058 0.000 1.341 480 S CA -0.420 57.830 58.200 0.083 0.000 1.043 480 S CB 0.550 63.789 63.200 0.065 0.000 0.887 480 S HN 0.771 nan 8.310 nan 0.000 0.516 481 N N 2.266 120.998 118.700 0.053 0.000 2.550 481 N HA -0.087 4.655 4.740 0.003 0.000 0.186 481 N C 0.839 176.361 175.510 0.020 0.000 1.110 481 N CA 0.854 53.912 53.050 0.013 0.000 0.912 481 N CB -0.299 38.188 38.487 -0.001 0.000 0.968 481 N HN 0.523 nan 8.380 nan 0.000 0.448 482 S N -1.335 114.386 115.700 0.034 0.000 2.574 482 S HA 0.552 5.024 4.470 0.003 0.000 0.242 482 S C 0.582 175.198 174.600 0.026 0.000 0.982 482 S CA -0.699 57.520 58.200 0.030 0.000 0.977 482 S CB 0.041 63.263 63.200 0.035 0.000 0.814 482 S HN 0.465 nan 8.310 nan 0.000 0.464 483 A N 1.591 124.426 122.820 0.025 0.000 2.407 483 A HA 0.392 4.714 4.320 0.003 0.000 0.248 483 A C 1.398 178.991 177.584 0.016 0.000 1.082 483 A CA -0.410 51.638 52.037 0.017 0.000 0.785 483 A CB 0.230 19.238 19.000 0.013 0.000 1.020 483 A HN 0.324 nan 8.150 nan 0.000 0.489 484 E N 0.810 121.012 120.200 0.002 0.000 2.048 484 E HA -0.172 4.180 4.350 0.003 0.000 0.202 484 E C -0.364 176.249 176.600 0.021 0.000 1.021 484 E CA 1.470 57.870 56.400 0.000 0.000 0.825 484 E CB -0.016 29.670 29.700 -0.024 0.000 0.756 484 E HN 0.683 nan 8.360 nan 0.000 0.454 485 D N 0.488 120.885 120.400 -0.004 0.000 2.461 485 D HA 0.134 4.776 4.640 0.003 0.000 0.240 485 D C -2.102 174.215 176.300 0.028 0.000 1.094 485 D CA -1.482 52.533 54.000 0.025 0.000 0.868 485 D CB 1.518 42.218 40.800 -0.167 0.000 1.062 485 D HN 0.041 nan 8.370 nan 0.000 0.530 486 P HA 0.049 nan 4.420 nan 0.000 0.271 486 P C -0.698 176.702 177.300 0.166 0.000 1.535 486 P CA -0.064 63.105 63.100 0.116 0.000 0.820 486 P CB -0.704 31.046 31.700 0.082 0.000 1.606 487 F N -1.577 118.266 119.950 -0.180 0.000 2.645 487 F HA 0.682 5.210 4.527 0.003 0.000 0.310 487 F C -1.390 174.209 175.800 -0.334 0.000 1.102 487 F CA -2.269 55.508 58.000 -0.372 0.000 0.952 487 F CB 0.770 39.415 39.000 -0.592 0.000 1.326 487 F HN -0.336 nan 8.300 nan 0.000 0.456 488 I N 1.973 122.316 120.570 -0.378 0.000 2.608 488 I HA 0.822 4.993 4.170 0.003 0.000 0.295 488 I C -0.845 175.089 176.117 -0.305 0.000 1.049 488 I CA -1.199 59.917 61.300 -0.307 0.000 1.063 488 I CB 2.156 40.117 38.000 -0.065 0.000 1.248 488 I HN 1.024 nan 8.210 nan 0.000 0.424 489 A N 7.040 129.741 122.820 -0.197 0.000 2.427 489 A HA 0.892 5.213 4.320 0.003 0.000 0.298 489 A C -0.991 176.643 177.584 0.083 0.000 1.036 489 A CA -0.466 51.512 52.037 -0.099 0.000 0.701 489 A CB 1.431 20.307 19.000 -0.205 0.000 1.250 489 A HN 0.714 nan 8.150 nan 0.000 0.412 490 I N -0.024 120.663 120.570 0.195 0.000 2.865 490 I HA 0.943 5.115 4.170 0.003 0.000 0.302 490 I C -0.703 175.526 176.117 0.185 0.000 1.140 490 I CA -0.936 60.432 61.300 0.113 0.000 1.021 490 I CB 2.423 40.430 38.000 0.012 0.000 1.233 490 I HN 0.964 nan 8.210 nan 0.000 0.427 491 H N 2.681 121.849 119.070 0.163 0.000 2.966 491 H HA 0.740 5.298 4.556 0.003 0.000 0.330 491 H C 0.454 175.877 175.328 0.159 0.000 1.292 491 H CA -0.362 55.701 56.048 0.024 0.000 1.127 491 H CB 1.157 30.780 29.762 -0.231 0.000 1.863 491 H HN 0.655 nan 8.280 nan 0.000 0.543 492 A N 0.105 123.092 122.820 0.278 0.000 1.958 492 A HA -0.207 4.115 4.320 0.003 0.000 0.221 492 A C 1.480 179.161 177.584 0.162 0.000 1.178 492 A CA 2.019 54.185 52.037 0.216 0.000 0.642 492 A CB -0.673 18.393 19.000 0.110 0.000 0.816 492 A HN 0.705 nan 8.150 nan 0.000 0.453 493 E N -0.125 120.271 120.200 0.327 0.000 2.489 493 E HA 0.002 4.353 4.350 0.003 0.000 0.193 493 E C 1.483 178.088 176.600 0.009 0.000 1.057 493 E CA 0.864 57.376 56.400 0.188 0.000 0.866 493 E CB -0.096 29.763 29.700 0.265 0.000 0.916 493 E HN 0.740 nan 8.360 nan 0.000 0.500 494 S N -0.349 115.212 115.700 -0.232 0.000 2.568 494 S HA 0.151 4.623 4.470 0.003 0.000 0.232 494 S C 0.704 175.182 174.600 -0.204 0.000 0.975 494 S CA -0.481 57.566 58.200 -0.255 0.000 0.949 494 S CB 0.232 63.174 63.200 -0.431 0.000 0.829 494 S HN -0.040 nan 8.310 nan 0.000 0.479 495 K N 1.829 122.055 120.400 -0.290 0.000 2.249 495 K HA 0.397 4.719 4.320 0.003 0.000 0.280 495 K C -0.224 176.158 176.600 -0.363 0.000 1.033 495 K CA -0.583 55.331 56.287 -0.622 0.000 0.946 495 K CB 0.541 32.511 32.500 -0.883 0.000 1.005 495 K HN 0.308 nan 8.250 nan 0.000 0.469 496 L N 0.000 121.020 121.223 -0.338 0.000 2.949 496 L HA 0.000 4.342 4.340 0.003 0.000 0.249 496 L CA 0.000 54.719 54.840 -0.201 0.000 0.813 496 L CB 0.000 41.964 42.059 -0.158 0.000 0.961 496 L HN 0.000 nan 8.230 nan 0.000 0.502