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 1nm9_1_A DATA FIRST_RESID 2 DATA SEQUENCE YSSNTQQGRT SIVHLFEWRW VDIALEcERY LAPKGFGGVQ VSPPNENVAI DATA SEQUENCE HNPFRPAWER YQPVSYKLcT RSGNEDEFRN MVTRcNNVGV RIYVDAVINH DATA SEQUENCE MCGNAVSAGT SSTcGSYFNP GSRDFPAVPY SGWDFNDGKc KTGSGDIENY DATA SEQUENCE NDATQVRDcR LSGLLDLALG KDYVRSKIAE YMNHLIDIGV AGFRIDASKH DATA SEQUENCE MWPGDIKAIL DKLHNLNSNW FPEGSKPFIY QEVIDLGGEP IKSSDYFGNG DATA SEQUENCE RVTEFKYGAK LGTVIRKWNG EKMSYLKNWG EGWGFMPSDR ALVFVDNHDN DATA SEQUENCE QRGHGAGGAS ILTFWDARLY KMAVGFMLAH PYGFTRVMSS YRWPRYFENG DATA SEQUENCE KDVNDWVGPP NDNGVTKEVT INPDTTcGND WVcEHRWRQI RNMVNFRNVV DATA SEQUENCE DGQPFTNWYD NGSNQVAFGR GNRGFIVFNN DDWTFSLTLQ 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 0.000 175.953 175.900 0.088 0.000 1.272 2 Y CA 0.000 58.199 58.100 0.165 0.000 1.940 2 Y CB 0.000 38.493 38.460 0.055 0.000 1.050 3 S N 1.602 117.369 115.700 0.113 0.000 2.523 3 S HA 0.227 4.699 4.470 0.003 0.000 0.275 3 S C 1.278 175.608 174.600 -0.450 0.000 1.281 3 S CA 0.226 58.351 58.200 -0.125 0.000 1.050 3 S CB 1.419 64.600 63.200 -0.031 0.000 0.937 3 S HN 0.432 nan 8.310 nan 0.000 0.492 4 S N 2.767 117.910 115.700 -0.928 0.000 2.419 4 S HA -0.168 4.304 4.470 0.003 0.000 0.233 4 S C 0.788 175.174 174.600 -0.357 0.000 1.016 4 S CA 0.858 58.215 58.200 -1.405 0.000 0.974 4 S CB -0.507 61.907 63.200 -1.311 0.000 0.786 4 S HN 0.796 nan 8.310 nan 0.000 0.492 5 N N 1.479 120.096 118.700 -0.139 0.000 2.800 5 N HA -0.140 4.602 4.740 0.003 0.000 0.250 5 N C 0.075 175.693 175.510 0.181 0.000 1.078 5 N CA 1.379 54.478 53.050 0.081 0.000 0.804 5 N CB -2.574 35.957 38.487 0.074 0.000 1.135 5 N HN 0.892 nan 8.380 nan 0.000 0.565 6 T N -1.977 112.643 114.554 0.111 0.000 2.813 6 T HA 0.216 4.567 4.350 0.003 0.000 0.297 6 T C 0.633 175.384 174.700 0.085 0.000 1.036 6 T CA -0.460 61.722 62.100 0.136 0.000 1.044 6 T CB 1.536 70.499 68.868 0.158 0.000 0.993 6 T HN 0.071 nan 8.240 nan 0.000 0.535 7 Q N 1.008 120.842 119.800 0.056 0.000 2.386 7 Q HA 0.025 4.367 4.340 0.003 0.000 0.282 7 Q C 0.268 176.282 176.000 0.024 0.000 1.050 7 Q CA -0.156 55.662 55.803 0.026 0.000 0.918 7 Q CB 0.398 29.139 28.738 0.005 0.000 1.266 7 Q HN 0.660 nan 8.270 nan 0.000 0.423 8 Q N 0.481 120.290 119.800 0.015 0.000 2.283 8 Q HA 0.055 4.397 4.340 0.003 0.000 0.301 8 Q C 0.566 176.562 176.000 -0.006 0.000 1.063 8 Q CA 1.665 57.471 55.803 0.006 0.000 0.952 8 Q CB -0.049 28.691 28.738 0.003 0.000 1.166 8 Q HN 0.836 nan 8.270 nan 0.000 0.381 9 G N 3.804 112.595 108.800 -0.014 0.000 2.147 9 G HA2 -0.289 3.673 3.960 0.003 0.000 0.244 9 G HA3 -0.289 3.673 3.960 0.003 0.000 0.244 9 G C -0.292 174.582 174.900 -0.042 0.000 1.005 9 G CA 0.292 45.371 45.100 -0.035 0.000 0.713 9 G HN 0.584 nan 8.290 nan 0.000 0.515 10 R N -0.406 120.081 120.500 -0.022 0.000 2.476 10 R HA 0.579 4.920 4.340 0.003 0.000 0.305 10 R C 0.891 177.179 176.300 -0.021 0.000 0.965 10 R CA 0.064 56.150 56.100 -0.025 0.000 0.867 10 R CB 1.344 31.654 30.300 0.018 0.000 1.176 10 R HN 0.297 nan 8.270 nan 0.000 0.447 11 T N -2.881 111.606 114.554 -0.112 0.000 3.043 11 T HA 0.237 4.589 4.350 0.003 0.000 0.272 11 T C 0.410 174.779 174.700 -0.551 0.000 0.990 11 T CA -0.200 61.752 62.100 -0.247 0.000 0.897 11 T CB 0.553 69.278 68.868 -0.238 0.000 1.111 11 T HN 0.251 nan 8.240 nan 0.000 0.529 12 S N 1.443 116.957 115.700 -0.311 0.000 2.568 12 S HA 0.804 5.276 4.470 0.003 0.000 0.293 12 S C -0.832 173.782 174.600 0.023 0.000 1.089 12 S CA -0.955 57.069 58.200 -0.294 0.000 0.945 12 S CB 1.880 64.949 63.200 -0.218 0.000 1.077 12 S HN 0.589 nan 8.310 nan 0.000 0.485 13 I N 0.018 120.647 120.570 0.097 0.000 2.648 13 I HA 0.879 5.051 4.170 0.003 0.000 0.304 13 I C -0.784 175.438 176.117 0.175 0.000 1.009 13 I CA -0.798 60.618 61.300 0.193 0.000 1.114 13 I CB 1.655 39.752 38.000 0.161 0.000 1.293 13 I HN 0.404 nan 8.210 nan 0.000 0.449 14 V N 5.837 125.860 119.914 0.181 0.000 2.459 14 V HA 0.380 4.502 4.120 0.003 0.000 0.295 14 V C -0.712 175.424 176.094 0.070 0.000 1.029 14 V CA -0.403 61.957 62.300 0.100 0.000 0.874 14 V CB 1.255 33.049 31.823 -0.048 0.000 0.985 14 V HN 0.938 nan 8.190 nan 0.000 0.438 15 H N 7.049 126.108 119.070 -0.018 0.000 3.004 15 H HA 0.333 4.890 4.556 0.003 0.000 0.267 15 H C -0.305 174.972 175.328 -0.084 0.000 1.165 15 H CA -0.647 55.408 56.048 0.012 0.000 1.450 15 H CB 0.695 30.500 29.762 0.072 0.000 1.488 15 H HN 0.607 nan 8.280 nan 0.000 0.478 16 L N 7.677 128.814 121.223 -0.144 0.000 2.399 16 L HA 0.052 4.394 4.340 0.003 0.000 0.257 16 L C -0.115 176.655 176.870 -0.166 0.000 1.236 16 L CA -0.497 53.970 54.840 -0.622 0.000 1.144 16 L CB -0.614 40.765 42.059 -1.133 0.000 1.379 16 L HN 0.536 nan 8.230 nan 0.000 0.414 17 F N 4.204 123.982 119.950 -0.287 0.000 2.533 17 F HA 0.039 4.567 4.527 0.003 0.000 0.378 17 F C 1.362 177.392 175.800 0.384 0.000 1.070 17 F CA 0.041 57.918 58.000 -0.205 0.000 1.172 17 F CB -0.025 38.729 39.000 -0.410 0.000 1.085 17 F HN 0.500 nan 8.300 nan 0.000 0.552 18 E N 2.411 122.591 120.200 -0.033 0.000 3.799 18 E HA -0.304 4.048 4.350 0.003 0.000 0.320 18 E C -0.419 176.285 176.600 0.173 0.000 0.760 18 E CA 0.997 57.368 56.400 -0.048 0.000 1.153 18 E CB -1.649 27.890 29.700 -0.269 0.000 1.589 18 E HN 0.638 nan 8.360 nan 0.000 0.448 19 W N 1.931 123.166 121.300 -0.107 0.000 2.170 19 W HA 0.111 4.772 4.660 0.003 0.000 0.342 19 W C 1.562 177.900 176.519 -0.302 0.000 1.294 19 W CA 0.223 57.381 57.345 -0.312 0.000 1.246 19 W CB 0.196 29.477 29.460 -0.298 0.000 1.156 19 W HN -0.082 nan 8.180 nan 0.000 0.572 20 R N 2.020 122.421 120.500 -0.164 0.000 2.539 20 R HA 0.065 4.406 4.340 0.003 0.000 0.275 20 R C 1.054 177.363 176.300 0.015 0.000 1.077 20 R CA -0.398 55.535 56.100 -0.277 0.000 1.097 20 R CB 0.501 30.664 30.300 -0.229 0.000 1.018 20 R HN 0.702 nan 8.270 nan 0.000 0.483 21 W N 1.187 122.526 121.300 0.066 0.000 2.338 21 W HA -0.236 4.425 4.660 0.003 0.000 0.304 21 W C 2.049 178.575 176.519 0.012 0.000 1.212 21 W CA 0.524 57.897 57.345 0.048 0.000 1.264 21 W CB -0.404 29.101 29.460 0.074 0.000 1.142 21 W HN 0.480 nan 8.180 nan 0.000 0.512 22 V N -1.696 118.344 119.914 0.210 0.000 2.490 22 V HA -0.253 3.869 4.120 0.003 0.000 0.250 22 V C 1.640 177.778 176.094 0.073 0.000 1.061 22 V CA 2.239 64.604 62.300 0.108 0.000 1.064 22 V CB -0.865 30.992 31.823 0.056 0.000 0.670 22 V HN 0.055 nan 8.190 nan 0.000 0.461 23 D N 0.700 121.131 120.400 0.052 0.000 2.123 23 D HA 0.000 4.642 4.640 0.003 0.000 0.200 23 D C 2.214 178.645 176.300 0.219 0.000 0.976 23 D CA 1.785 55.807 54.000 0.035 0.000 0.831 23 D CB -0.088 40.595 40.800 -0.196 0.000 0.974 23 D HN 0.509 nan 8.370 nan 0.000 0.469 24 I N 1.402 122.140 120.570 0.279 0.000 2.226 24 I HA -0.251 3.921 4.170 0.003 0.000 0.245 24 I C 2.568 178.729 176.117 0.073 0.000 1.100 24 I CA 0.913 62.327 61.300 0.189 0.000 1.374 24 I CB -0.306 37.801 38.000 0.178 0.000 1.057 24 I HN -0.092 nan 8.210 nan 0.000 0.413 25 A N 1.257 124.116 122.820 0.064 0.000 1.873 25 A HA -0.215 4.107 4.320 0.003 0.000 0.218 25 A C 2.319 179.917 177.584 0.023 0.000 1.193 25 A CA 1.689 53.732 52.037 0.010 0.000 0.629 25 A CB -0.990 18.019 19.000 0.015 0.000 0.826 25 A HN 0.383 nan 8.150 nan 0.000 0.447 26 L N -1.204 120.048 121.223 0.049 0.000 2.046 26 L HA -0.201 4.141 4.340 0.003 0.000 0.208 26 L C 2.680 179.595 176.870 0.075 0.000 1.077 26 L CA 1.761 56.633 54.840 0.053 0.000 0.747 26 L CB -0.438 41.648 42.059 0.046 0.000 0.896 26 L HN 0.476 nan 8.230 nan 0.000 0.432 27 E N -0.371 119.893 120.200 0.107 0.000 2.118 27 E HA -0.224 4.128 4.350 0.003 0.000 0.195 27 E C 2.247 178.892 176.600 0.075 0.000 0.992 27 E CA 1.587 58.062 56.400 0.125 0.000 0.804 27 E CB -0.277 29.511 29.700 0.147 0.000 0.741 27 E HN 0.445 nan 8.360 nan 0.000 0.458 28 c N 0.415 119.025 118.600 0.016 0.000 2.413 28 c HA -0.112 4.460 4.570 0.003 0.000 0.276 28 c C 2.421 176.523 174.090 0.020 0.000 1.236 28 c CA 1.199 57.523 56.329 -0.009 0.000 1.735 28 c CB -0.885 41.592 42.510 -0.055 0.000 2.031 28 c HN 0.536 nan 8.230 nan 0.000 0.474 29 E N 0.244 120.460 120.200 0.028 0.000 2.046 29 E HA -0.148 4.204 4.350 0.003 0.000 0.190 29 E C 2.388 179.023 176.600 0.057 0.000 0.982 29 E CA 0.889 57.308 56.400 0.031 0.000 0.800 29 E CB -0.179 29.537 29.700 0.025 0.000 0.756 29 E HN 0.689 nan 8.360 nan 0.000 0.449 30 R N -1.150 119.405 120.500 0.092 0.000 2.246 30 R HA -0.001 4.341 4.340 0.003 0.000 0.199 30 R C 1.060 177.477 176.300 0.195 0.000 0.984 30 R CA 0.957 57.131 56.100 0.122 0.000 1.015 30 R CB 0.145 30.518 30.300 0.122 0.000 0.930 30 R HN 0.224 nan 8.270 nan 0.000 0.475 31 Y N -0.101 120.221 120.300 0.037 0.000 3.147 31 Y HA 0.251 4.803 4.550 0.003 0.000 0.219 31 Y C 1.709 177.645 175.900 0.059 0.000 1.021 31 Y CA -0.242 57.888 58.100 0.050 0.000 1.440 31 Y CB 0.213 38.698 38.460 0.042 0.000 1.472 31 Y HN -0.161 nan 8.280 nan 0.000 0.408 32 L N 0.417 121.725 121.223 0.142 0.000 2.046 32 L HA -0.153 4.188 4.340 0.003 0.000 0.208 32 L C 2.575 179.531 176.870 0.142 0.000 1.077 32 L CA 1.509 56.394 54.840 0.075 0.000 0.747 32 L CB -0.885 41.149 42.059 -0.042 0.000 0.896 32 L HN 0.361 nan 8.230 nan 0.000 0.432 33 A N 0.825 123.684 122.820 0.065 0.000 1.845 33 A HA -0.093 4.229 4.320 0.003 0.000 0.215 33 A C 0.134 177.734 177.584 0.027 0.000 1.195 33 A CA 1.647 53.709 52.037 0.043 0.000 0.616 33 A CB -1.929 17.079 19.000 0.014 0.000 0.832 33 A HN 0.310 nan 8.150 nan 0.000 0.443 34 P HA -0.113 nan 4.420 nan 0.000 0.220 34 P C 0.441 177.710 177.300 -0.051 0.000 1.148 34 P CA 1.053 64.136 63.100 -0.029 0.000 0.803 34 P CB -0.046 31.631 31.700 -0.039 0.000 0.782 35 K N -0.843 119.518 120.400 -0.064 0.000 2.444 35 K HA 0.232 4.553 4.320 0.003 0.000 0.193 35 K C 1.411 178.028 176.600 0.029 0.000 1.024 35 K CA 0.352 56.621 56.287 -0.030 0.000 1.077 35 K CB -1.059 31.407 32.500 -0.057 0.000 0.833 35 K HN 0.240 nan 8.250 nan 0.000 0.517 36 G N 1.339 110.171 108.800 0.052 0.000 2.147 36 G HA2 -0.276 3.686 3.960 0.003 0.000 0.244 36 G HA3 -0.276 3.686 3.960 0.003 0.000 0.244 36 G C -0.184 174.699 174.900 -0.027 0.000 1.005 36 G CA -0.308 44.786 45.100 -0.010 0.000 0.713 36 G HN 0.203 nan 8.290 nan 0.000 0.515 37 F N 0.469 120.415 119.950 -0.007 0.000 2.484 37 F HA 0.476 5.004 4.527 0.003 0.000 0.360 37 F C 1.858 177.673 175.800 0.025 0.000 1.101 37 F CA 0.967 58.978 58.000 0.018 0.000 1.251 37 F CB 1.234 40.259 39.000 0.042 0.000 1.132 37 F HN 0.004 nan 8.300 nan 0.000 0.570 38 G N 1.543 110.457 108.800 0.190 0.000 2.403 38 G HA2 0.380 4.342 3.960 0.003 0.000 0.216 38 G HA3 0.380 4.342 3.960 0.003 0.000 0.216 38 G C 0.495 175.540 174.900 0.241 0.000 1.154 38 G CA 0.696 45.906 45.100 0.184 0.000 0.784 38 G HN 1.046 nan 8.290 nan 0.000 0.538 39 G N -2.219 106.755 108.800 0.289 0.000 2.349 39 G HA2 0.436 4.398 3.960 0.003 0.000 0.294 39 G HA3 0.436 4.398 3.960 0.003 0.000 0.294 39 G C -2.178 172.880 174.900 0.262 0.000 1.380 39 G CA -0.295 44.988 45.100 0.305 0.000 0.811 39 G HN 0.499 nan 8.290 nan 0.000 0.519 40 V N 0.648 120.693 119.914 0.219 0.000 2.531 40 V HA 0.522 4.644 4.120 0.003 0.000 0.301 40 V C 0.087 176.330 176.094 0.248 0.000 1.034 40 V CA -0.632 61.742 62.300 0.124 0.000 0.865 40 V CB 1.545 33.343 31.823 -0.042 0.000 0.995 40 V HN 0.838 nan 8.190 nan 0.000 0.424 41 Q N 3.628 123.583 119.800 0.258 0.000 2.295 41 Q HA 0.520 4.862 4.340 0.003 0.000 0.259 41 Q C -0.476 175.703 176.000 0.297 0.000 0.976 41 Q CA -0.388 55.578 55.803 0.271 0.000 0.923 41 Q CB 1.601 30.441 28.738 0.169 0.000 1.185 41 Q HN 0.806 nan 8.270 nan 0.000 0.410 42 V N 1.336 121.410 119.914 0.267 0.000 2.837 42 V HA 0.538 4.660 4.120 0.003 0.000 0.310 42 V C 0.155 176.506 176.094 0.428 0.000 1.059 42 V CA -0.841 61.683 62.300 0.373 0.000 1.004 42 V CB 1.678 33.690 31.823 0.315 0.000 1.045 42 V HN 0.745 nan 8.190 nan 0.000 0.465 43 S N 3.299 119.306 115.700 0.511 0.000 2.584 43 S HA 0.307 4.779 4.470 0.003 0.000 0.270 43 S C -2.339 172.467 174.600 0.343 0.000 1.346 43 S CA -0.286 58.150 58.200 0.393 0.000 1.018 43 S CB 0.220 63.576 63.200 0.261 0.000 0.899 43 S HN 0.849 nan 8.310 nan 0.000 0.542 44 P HA 0.040 nan 4.420 nan 0.000 0.258 44 P C -1.933 175.491 177.300 0.205 0.000 1.172 44 P CA -0.690 62.475 63.100 0.108 0.000 0.762 44 P CB 0.042 31.677 31.700 -0.108 0.000 0.764 45 P HA -0.041 nan 4.420 nan 0.000 0.249 45 P C -0.152 177.211 177.300 0.106 0.000 1.229 45 P CA 0.652 63.883 63.100 0.219 0.000 0.788 45 P CB 0.134 31.609 31.700 -0.374 0.000 1.072 46 N N 0.441 119.188 118.700 0.078 0.000 2.508 46 N HA 0.063 4.805 4.740 0.003 0.000 0.285 46 N C -0.232 175.238 175.510 -0.066 0.000 1.144 46 N CA -0.515 52.520 53.050 -0.025 0.000 0.978 46 N CB 1.445 39.814 38.487 -0.197 0.000 1.180 46 N HN -0.047 nan 8.380 nan 0.000 0.484 47 E N 0.568 120.713 120.200 -0.092 0.000 2.502 47 E HA -0.091 4.260 4.350 0.003 0.000 0.261 47 E C -0.394 176.112 176.600 -0.157 0.000 0.974 47 E CA 0.040 56.379 56.400 -0.102 0.000 0.936 47 E CB 0.308 29.951 29.700 -0.095 0.000 0.926 47 E HN 0.746 nan 8.360 nan 0.000 0.459 48 N N 1.840 120.455 118.700 -0.142 0.000 2.577 48 N HA 0.230 4.972 4.740 0.003 0.000 0.285 48 N C -0.894 174.505 175.510 -0.187 0.000 1.309 48 N CA -0.771 52.182 53.050 -0.161 0.000 0.798 48 N CB 1.016 39.435 38.487 -0.114 0.000 1.463 48 N HN 0.175 nan 8.380 nan 0.000 0.518 49 V N 0.413 120.213 119.914 -0.190 0.000 2.585 49 V HA 0.230 4.351 4.120 0.003 0.000 0.296 49 V C 0.783 176.838 176.094 -0.066 0.000 1.035 49 V CA -0.448 61.770 62.300 -0.137 0.000 1.084 49 V CB 0.339 32.147 31.823 -0.024 0.000 0.953 49 V HN 0.825 nan 8.190 nan 0.000 0.483 50 A N 7.479 130.285 122.820 -0.024 0.000 2.376 50 A HA 0.498 4.820 4.320 0.003 0.000 0.298 50 A C -0.107 177.413 177.584 -0.106 0.000 1.271 50 A CA -0.342 51.631 52.037 -0.108 0.000 0.926 50 A CB -0.351 18.631 19.000 -0.030 0.000 1.141 50 A HN 0.650 nan 8.150 nan 0.000 0.539 51 I N 3.085 123.512 120.570 -0.238 0.000 2.325 51 I HA 0.167 4.339 4.170 0.003 0.000 0.291 51 I C 0.482 176.389 176.117 -0.349 0.000 1.019 51 I CA 0.100 61.296 61.300 -0.174 0.000 1.302 51 I CB 0.839 38.722 38.000 -0.195 0.000 1.401 51 I HN 0.779 nan 8.210 nan 0.000 0.485 52 H N 3.470 122.498 119.070 -0.071 0.000 2.648 52 H HA 0.154 4.712 4.556 0.003 0.000 0.265 52 H C 0.158 175.487 175.328 0.001 0.000 0.961 52 H CA 0.147 56.173 56.048 -0.037 0.000 1.185 52 H CB 0.401 30.185 29.762 0.036 0.000 1.449 52 H HN 0.446 nan 8.280 nan 0.000 0.523 53 N N 1.651 120.373 118.700 0.037 0.000 2.504 53 N HA 0.158 4.900 4.740 0.003 0.000 0.280 53 N C -2.634 172.819 175.510 -0.095 0.000 1.052 53 N CA -1.953 51.076 53.050 -0.035 0.000 0.887 53 N CB 1.552 40.044 38.487 0.008 0.000 1.323 53 N HN -0.054 nan 8.380 nan 0.000 0.509 54 P HA 0.174 nan 4.420 nan 0.000 0.286 54 P C -0.551 176.546 177.300 -0.339 0.000 1.293 54 P CA -0.398 62.364 63.100 -0.563 0.000 0.770 54 P CB 0.561 31.331 31.700 -1.550 0.000 1.206 55 F N 2.009 121.773 119.950 -0.310 0.000 2.468 55 F HA 0.148 4.676 4.527 0.003 0.000 0.356 55 F C 0.699 176.492 175.800 -0.011 0.000 1.167 55 F CA -0.225 57.741 58.000 -0.058 0.000 1.135 55 F CB -0.296 38.752 39.000 0.081 0.000 1.197 55 F HN 0.200 nan 8.300 nan 0.000 0.569 56 R N 3.345 123.458 120.500 -0.645 0.000 3.127 56 R HA -0.150 4.192 4.340 0.003 0.000 0.247 56 R C -2.706 173.403 176.300 -0.319 0.000 0.896 56 R CA 0.234 55.971 56.100 -0.606 0.000 0.624 56 R CB -2.461 27.356 30.300 -0.805 0.000 1.154 56 R HN 0.395 nan 8.270 nan 0.000 0.474 57 P HA 0.094 nan 4.420 nan 0.000 0.274 57 P C 0.838 177.955 177.300 -0.305 0.000 1.237 57 P CA 0.307 63.214 63.100 -0.321 0.000 0.793 57 P CB 0.690 31.712 31.700 -1.130 0.000 0.977 58 A N 3.230 126.013 122.820 -0.061 0.000 1.927 58 A HA -0.176 4.145 4.320 0.003 0.000 0.220 58 A C 1.920 179.692 177.584 0.314 0.000 1.185 58 A CA 1.802 53.944 52.037 0.175 0.000 0.639 58 A CB -1.777 17.496 19.000 0.456 0.000 0.820 58 A HN 0.836 nan 8.150 nan 0.000 0.451 59 W N 0.991 122.515 121.300 0.373 0.000 2.825 59 W HA -0.014 4.648 4.660 0.003 0.000 0.243 59 W C 1.289 177.988 176.519 0.299 0.000 1.293 59 W CA 0.693 58.281 57.345 0.405 0.000 1.403 59 W CB -0.736 28.898 29.460 0.292 0.000 1.134 59 W HN 0.737 nan 8.180 nan 0.000 0.666 60 E N 1.936 122.220 120.200 0.140 0.000 2.204 60 E HA -0.191 4.161 4.350 0.003 0.000 0.195 60 E C 1.899 178.556 176.600 0.096 0.000 0.990 60 E CA 0.981 57.435 56.400 0.090 0.000 0.821 60 E CB -0.592 29.007 29.700 -0.168 0.000 0.750 60 E HN 0.234 nan 8.360 nan 0.000 0.477 61 R N -0.482 120.049 120.500 0.051 0.000 2.328 61 R HA -0.054 4.288 4.340 0.003 0.000 0.207 61 R C 0.505 176.622 176.300 -0.307 0.000 1.056 61 R CA 0.838 56.847 56.100 -0.152 0.000 1.016 61 R CB -0.072 30.084 30.300 -0.241 0.000 0.872 61 R HN 0.356 nan 8.270 nan 0.000 0.471 62 Y N 0.205 120.646 120.300 0.236 0.000 2.571 62 Y HA 0.192 4.744 4.550 0.003 0.000 0.275 62 Y C 0.196 176.267 175.900 0.285 0.000 1.179 62 Y CA -0.092 58.173 58.100 0.275 0.000 1.242 62 Y CB 0.539 39.199 38.460 0.334 0.000 1.126 62 Y HN -0.114 nan 8.280 nan 0.000 0.524 63 Q N 1.383 121.327 119.800 0.240 0.000 2.700 63 Q HA 0.286 4.627 4.340 0.003 0.000 0.249 63 Q C -2.753 173.252 176.000 0.009 0.000 1.033 63 Q CA -2.044 53.864 55.803 0.174 0.000 0.804 63 Q CB 1.261 30.109 28.738 0.183 0.000 1.164 63 Q HN 0.077 nan 8.270 nan 0.000 0.500 64 P HA -0.025 nan 4.420 nan 0.000 0.269 64 P C 0.214 177.354 177.300 -0.267 0.000 1.209 64 P CA 0.035 63.019 63.100 -0.194 0.000 0.776 64 P CB 1.237 32.789 31.700 -0.245 0.000 0.876 65 V N 0.546 120.274 119.914 -0.310 0.000 3.219 65 V HA 0.097 4.219 4.120 0.003 0.000 0.240 65 V C 0.902 176.881 176.094 -0.191 0.000 1.222 65 V CA 1.523 63.662 62.300 -0.269 0.000 1.181 65 V CB 0.415 31.952 31.823 -0.477 0.000 0.941 65 V HN 0.799 nan 8.190 nan 0.000 0.471 66 S N -2.220 113.270 115.700 -0.350 0.000 2.800 66 S HA 0.456 4.927 4.470 0.003 0.000 0.293 66 S C -0.708 173.483 174.600 -0.681 0.000 1.209 66 S CA -0.352 57.559 58.200 -0.481 0.000 0.884 66 S CB 0.955 64.035 63.200 -0.200 0.000 1.244 66 S HN -0.020 nan 8.310 nan 0.000 0.540 67 Y N 0.749 120.902 120.300 -0.244 0.000 2.584 67 Y HA 0.480 5.032 4.550 0.003 0.000 0.254 67 Y C 0.560 176.390 175.900 -0.117 0.000 1.177 67 Y CA -0.867 57.005 58.100 -0.380 0.000 1.216 67 Y CB -0.172 38.034 38.460 -0.423 0.000 1.172 67 Y HN 0.393 nan 8.280 nan 0.000 0.529 68 K N 1.279 121.696 120.400 0.028 0.000 2.448 68 K HA 0.136 4.458 4.320 0.003 0.000 0.278 68 K C -0.202 176.438 176.600 0.068 0.000 1.009 68 K CA 0.125 56.458 56.287 0.077 0.000 0.995 68 K CB 0.514 33.042 32.500 0.046 0.000 0.917 68 K HN 0.175 nan 8.250 nan 0.000 0.481 69 L N 3.938 125.219 121.223 0.095 0.000 2.399 69 L HA 0.184 4.525 4.340 0.003 0.000 0.257 69 L C -0.376 176.566 176.870 0.120 0.000 1.236 69 L CA -0.539 54.325 54.840 0.040 0.000 1.144 69 L CB 0.058 42.059 42.059 -0.096 0.000 1.379 69 L HN 0.594 nan 8.230 nan 0.000 0.414 70 c N 2.177 120.841 118.600 0.108 0.000 2.892 70 c HA 0.632 5.203 4.570 0.003 0.000 0.360 70 c C 0.307 174.428 174.090 0.053 0.000 1.054 70 c CA -0.148 56.240 56.329 0.099 0.000 1.326 70 c CB 0.495 43.046 42.510 0.069 0.000 1.806 70 c HN 0.841 nan 8.230 nan 0.000 0.490 71 T N 1.786 116.365 114.554 0.043 0.000 2.696 71 T HA 0.500 4.852 4.350 0.003 0.000 0.291 71 T C 0.980 175.607 174.700 -0.122 0.000 1.095 71 T CA -0.691 61.384 62.100 -0.041 0.000 1.026 71 T CB 1.106 69.957 68.868 -0.028 0.000 1.390 71 T HN 0.513 nan 8.240 nan 0.000 0.513 72 R N 0.152 120.550 120.500 -0.170 0.000 2.193 72 R HA -0.003 4.339 4.340 0.003 0.000 0.229 72 R C 2.183 178.293 176.300 -0.316 0.000 1.110 72 R CA 1.169 57.147 56.100 -0.204 0.000 0.988 72 R CB -0.478 29.703 30.300 -0.198 0.000 0.871 72 R HN 0.570 nan 8.270 nan 0.000 0.458 73 S N -0.483 114.907 115.700 -0.518 0.000 2.453 73 S HA 0.091 4.563 4.470 0.003 0.000 0.231 73 S C 0.827 174.771 174.600 -1.093 0.000 1.005 73 S CA 0.745 58.341 58.200 -1.006 0.000 0.949 73 S CB 0.521 62.547 63.200 -1.957 0.000 0.774 73 S HN 0.657 nan 8.310 nan 0.000 0.510 74 G N 1.316 109.767 108.800 -0.583 0.000 2.369 74 G HA2 0.132 4.094 3.960 0.003 0.000 0.295 74 G HA3 0.132 4.094 3.960 0.003 0.000 0.295 74 G C -1.316 173.695 174.900 0.186 0.000 1.298 74 G CA -0.579 44.430 45.100 -0.151 0.000 0.940 74 G HN 0.329 nan 8.290 nan 0.000 0.536 75 N N -0.673 118.183 118.700 0.261 0.000 2.566 75 N HA 0.414 5.156 4.740 0.003 0.000 0.299 75 N C 1.106 176.815 175.510 0.332 0.000 1.277 75 N CA 0.141 53.342 53.050 0.253 0.000 0.965 75 N CB 0.832 39.415 38.487 0.160 0.000 1.142 75 N HN 0.806 nan 8.380 nan 0.000 0.596 76 E N -0.836 119.504 120.200 0.234 0.000 2.077 76 E HA -0.223 4.129 4.350 0.003 0.000 0.193 76 E C 0.408 177.147 176.600 0.231 0.000 0.989 76 E CA 1.313 57.846 56.400 0.223 0.000 0.800 76 E CB -0.132 29.683 29.700 0.192 0.000 0.746 76 E HN 0.517 nan 8.360 nan 0.000 0.452 77 D N 0.671 121.186 120.400 0.191 0.000 2.104 77 D HA -0.181 4.461 4.640 0.003 0.000 0.194 77 D C 1.802 178.200 176.300 0.165 0.000 0.994 77 D CA 1.334 55.428 54.000 0.156 0.000 0.830 77 D CB -0.193 40.682 40.800 0.125 0.000 0.959 77 D HN 0.356 nan 8.370 nan 0.000 0.452 78 E N -0.508 119.827 120.200 0.225 0.000 2.106 78 E HA -0.140 4.212 4.350 0.003 0.000 0.192 78 E C 1.911 178.654 176.600 0.239 0.000 0.984 78 E CA 0.353 56.910 56.400 0.261 0.000 0.806 78 E CB -0.171 29.740 29.700 0.352 0.000 0.750 78 E HN 0.216 nan 8.360 nan 0.000 0.458 79 F N 1.687 121.676 119.950 0.065 0.000 2.075 79 F HA -0.173 4.356 4.527 0.003 0.000 0.297 79 F C 2.243 177.900 175.800 -0.238 0.000 1.113 79 F CA 1.573 59.342 58.000 -0.386 0.000 1.218 79 F CB 0.049 38.750 39.000 -0.498 0.000 0.984 79 F HN -0.203 nan 8.300 nan 0.000 0.472 80 R N 0.194 120.700 120.500 0.010 0.000 2.091 80 R HA -0.228 4.114 4.340 0.003 0.000 0.238 80 R C 2.326 178.574 176.300 -0.086 0.000 1.136 80 R CA 1.540 57.623 56.100 -0.028 0.000 0.959 80 R CB -0.933 29.426 30.300 0.099 0.000 0.856 80 R HN 0.443 nan 8.270 nan 0.000 0.437 81 N N 0.929 119.610 118.700 -0.031 0.000 2.061 81 N HA -0.239 4.502 4.740 0.003 0.000 0.193 81 N C 1.859 177.311 175.510 -0.096 0.000 1.030 81 N CA 1.625 54.662 53.050 -0.022 0.000 0.856 81 N CB -0.022 38.484 38.487 0.032 0.000 1.023 81 N HN 0.231 nan 8.380 nan 0.000 0.424 82 M N 0.819 120.314 119.600 -0.175 0.000 2.067 82 M HA -0.139 4.343 4.480 0.003 0.000 0.260 82 M C 1.999 178.084 176.300 -0.358 0.000 1.069 82 M CA 1.413 56.571 55.300 -0.236 0.000 1.117 82 M CB -0.116 32.328 32.600 -0.262 0.000 1.334 82 M HN -0.020 nan 8.290 nan 0.000 0.407 83 V N 0.568 120.160 119.914 -0.538 0.000 2.287 83 V HA -0.268 3.853 4.120 0.003 0.000 0.248 83 V C 2.352 178.156 176.094 -0.483 0.000 1.053 83 V CA 2.375 64.342 62.300 -0.554 0.000 1.027 83 V CB -1.416 30.043 31.823 -0.606 0.000 0.646 83 V HN 0.585 nan 8.190 nan 0.000 0.447 84 T N -0.270 114.121 114.554 -0.273 0.000 2.652 84 T HA -0.231 4.121 4.350 0.003 0.000 0.267 84 T C 2.096 176.717 174.700 -0.132 0.000 1.039 84 T CA 1.841 63.887 62.100 -0.089 0.000 1.153 84 T CB -0.266 68.688 68.868 0.143 0.000 0.863 84 T HN 0.408 nan 8.240 nan 0.000 0.428 85 R N -0.152 120.279 120.500 -0.114 0.000 2.115 85 R HA -0.013 4.329 4.340 0.003 0.000 0.230 85 R C 2.760 178.974 176.300 -0.143 0.000 1.111 85 R CA 1.174 57.225 56.100 -0.083 0.000 0.976 85 R CB -0.585 29.684 30.300 -0.053 0.000 0.870 85 R HN 0.391 nan 8.270 nan 0.000 0.445 86 c N 0.458 118.921 118.600 -0.229 0.000 2.476 86 c HA 0.016 4.588 4.570 0.003 0.000 0.278 86 c C 2.273 176.164 174.090 -0.333 0.000 1.274 86 c CA 0.325 56.508 56.329 -0.243 0.000 1.713 86 c CB -0.873 41.479 42.510 -0.263 0.000 2.039 86 c HN 0.511 nan 8.230 nan 0.000 0.484 87 N N 1.766 120.120 118.700 -0.577 0.000 2.149 87 N HA -0.109 4.633 4.740 0.003 0.000 0.188 87 N C 1.305 176.489 175.510 -0.543 0.000 1.019 87 N CA 1.204 53.723 53.050 -0.885 0.000 0.857 87 N CB -0.673 36.570 38.487 -2.073 0.000 0.997 87 N HN 0.509 nan 8.380 nan 0.000 0.426 88 N N 0.370 118.917 118.700 -0.254 0.000 2.364 88 N HA -0.093 4.649 4.740 0.003 0.000 0.183 88 N C 1.359 176.854 175.510 -0.025 0.000 1.022 88 N CA 0.645 53.709 53.050 0.023 0.000 0.883 88 N CB -0.021 38.523 38.487 0.096 0.000 0.965 88 N HN 0.280 nan 8.380 nan 0.000 0.438 89 V N -4.128 115.738 119.914 -0.081 0.000 3.271 89 V HA 0.542 4.664 4.120 0.003 0.000 0.327 89 V C 1.088 177.142 176.094 -0.067 0.000 1.389 89 V CA 0.133 62.401 62.300 -0.053 0.000 1.156 89 V CB -0.143 31.660 31.823 -0.034 0.000 1.103 89 V HN 0.187 nan 8.190 nan 0.000 0.453 90 G N 0.218 108.949 108.800 -0.115 0.000 2.147 90 G HA2 -0.192 3.770 3.960 0.003 0.000 0.244 90 G HA3 -0.192 3.770 3.960 0.003 0.000 0.244 90 G C -0.048 174.799 174.900 -0.088 0.000 1.005 90 G CA 0.176 45.212 45.100 -0.107 0.000 0.713 90 G HN 0.953 nan 8.290 nan 0.000 0.515 91 V N 1.510 121.353 119.914 -0.119 0.000 2.417 91 V HA 0.658 4.780 4.120 0.003 0.000 0.291 91 V C 0.439 176.441 176.094 -0.152 0.000 1.024 91 V CA -1.301 60.954 62.300 -0.075 0.000 0.861 91 V CB 1.605 33.400 31.823 -0.046 0.000 0.985 91 V HN 0.309 nan 8.190 nan 0.000 0.436 92 R N 3.853 124.296 120.500 -0.095 0.000 2.528 92 R HA 0.583 4.925 4.340 0.003 0.000 0.271 92 R C -0.650 175.439 176.300 -0.351 0.000 1.056 92 R CA -0.852 55.104 56.100 -0.241 0.000 1.117 92 R CB 1.075 31.239 30.300 -0.227 0.000 1.085 92 R HN 0.438 nan 8.270 nan 0.000 0.530 93 I N 2.696 122.938 120.570 -0.547 0.000 2.406 93 I HA 0.295 4.467 4.170 0.003 0.000 0.290 93 I C -0.666 175.036 176.117 -0.691 0.000 0.999 93 I CA -0.891 60.123 61.300 -0.477 0.000 1.124 93 I CB 1.080 38.813 38.000 -0.445 0.000 1.289 93 I HN 0.416 nan 8.210 nan 0.000 0.441 94 Y N 4.729 124.976 120.300 -0.089 0.000 2.328 94 Y HA 0.454 5.006 4.550 0.003 0.000 0.336 94 Y C 0.214 176.049 175.900 -0.109 0.000 0.960 94 Y CA -0.901 57.131 58.100 -0.113 0.000 1.134 94 Y CB 1.918 40.437 38.460 0.098 0.000 1.166 94 Y HN 0.187 nan 8.280 nan 0.000 0.464 95 V N 3.389 123.235 119.914 -0.113 0.000 2.465 95 V HA 0.078 4.200 4.120 0.003 0.000 0.279 95 V C -0.053 176.107 176.094 0.110 0.000 1.045 95 V CA -0.710 61.604 62.300 0.023 0.000 0.938 95 V CB 1.339 33.172 31.823 0.017 0.000 0.986 95 V HN 0.675 nan 8.190 nan 0.000 0.467 96 D N 4.547 125.028 120.400 0.135 0.000 2.348 96 D HA 0.248 4.889 4.640 0.003 0.000 0.259 96 D C 0.105 176.511 176.300 0.177 0.000 1.296 96 D CA 0.035 54.117 54.000 0.136 0.000 0.931 96 D CB 1.072 41.981 40.800 0.181 0.000 1.067 96 D HN 0.660 nan 8.370 nan 0.000 0.503 97 A N 4.322 127.236 122.820 0.156 0.000 2.294 97 A HA 0.392 4.714 4.320 0.003 0.000 0.316 97 A C -0.144 177.508 177.584 0.113 0.000 1.359 97 A CA -0.686 51.444 52.037 0.155 0.000 0.956 97 A CB 0.617 19.627 19.000 0.017 0.000 1.155 97 A HN 0.358 nan 8.150 nan 0.000 0.544 98 V N 5.254 125.243 119.914 0.126 0.000 2.304 98 V HA 0.224 4.346 4.120 0.003 0.000 0.262 98 V C 0.788 176.846 176.094 -0.061 0.000 1.061 98 V CA 0.295 62.606 62.300 0.017 0.000 0.872 98 V CB -0.343 31.488 31.823 0.013 0.000 1.077 98 V HN 0.881 nan 8.190 nan 0.000 0.480 99 I N 0.707 121.218 120.570 -0.098 0.000 4.338 99 I HA 0.361 4.533 4.170 0.003 0.000 0.329 99 I C 1.459 177.519 176.117 -0.095 0.000 1.378 99 I CA 0.175 61.438 61.300 -0.062 0.000 1.170 99 I CB 0.276 38.246 38.000 -0.050 0.000 1.206 99 I HN 0.456 nan 8.210 nan 0.000 0.432 100 N N 1.780 120.393 118.700 -0.146 0.000 2.354 100 N HA -0.068 4.674 4.740 0.003 0.000 0.179 100 N C 0.399 175.930 175.510 0.035 0.000 1.021 100 N CA 1.066 54.117 53.050 0.001 0.000 0.887 100 N CB 0.147 38.750 38.487 0.192 0.000 0.974 100 N HN 0.695 nan 8.380 nan 0.000 0.437 101 H N -3.484 115.592 119.070 0.009 0.000 3.014 101 H HA 0.259 4.816 4.556 0.003 0.000 0.337 101 H C -0.532 174.781 175.328 -0.026 0.000 1.320 101 H CA -0.930 55.120 56.048 0.004 0.000 1.128 101 H CB 0.513 30.283 29.762 0.013 0.000 1.862 101 H HN -0.195 nan 8.280 nan 0.000 0.536 102 M N 0.956 120.626 119.600 0.116 0.000 2.330 102 M HA 0.288 4.769 4.480 0.003 0.000 0.218 102 M C 1.234 177.601 176.300 0.111 0.000 0.801 102 M CA -0.372 54.879 55.300 -0.081 0.000 1.764 102 M CB -0.087 32.179 32.600 -0.557 0.000 1.138 102 M HN 0.868 nan 8.290 nan 0.000 0.873 103 C N -0.215 119.146 119.300 0.101 0.000 2.574 103 C HA 0.778 5.240 4.460 0.003 0.000 0.335 103 C C 0.991 176.073 174.990 0.153 0.000 1.493 103 C CA -0.964 58.157 59.018 0.171 0.000 2.217 103 C CB -0.626 27.230 27.740 0.192 0.000 2.056 103 C HN 0.830 nan 8.230 nan 0.000 0.607 104 G N 1.483 110.357 108.800 0.124 0.000 2.380 104 G HA2 0.174 4.135 3.960 0.003 0.000 0.242 104 G HA3 0.174 4.135 3.960 0.003 0.000 0.242 104 G C 0.939 175.878 174.900 0.065 0.000 1.298 104 G CA 0.221 45.355 45.100 0.057 0.000 0.878 104 G HN 1.047 nan 8.290 nan 0.000 0.542 105 N N 1.447 120.152 118.700 0.009 0.000 2.443 105 N HA -0.117 4.624 4.740 0.003 0.000 0.184 105 N C 1.457 176.957 175.510 -0.017 0.000 1.037 105 N CA 1.147 54.188 53.050 -0.016 0.000 0.896 105 N CB 0.111 38.568 38.487 -0.050 0.000 0.959 105 N HN 0.419 nan 8.380 nan 0.000 0.442 106 A N 0.485 123.303 122.820 -0.003 0.000 2.390 106 A HA 0.336 4.658 4.320 0.003 0.000 0.232 106 A C 0.573 178.163 177.584 0.012 0.000 1.233 106 A CA -0.416 51.616 52.037 -0.009 0.000 0.907 106 A CB 0.343 19.334 19.000 -0.017 0.000 0.967 106 A HN 0.082 nan 8.150 nan 0.000 0.512 107 V N 1.745 121.691 119.914 0.053 0.000 2.655 107 V HA 0.095 4.217 4.120 0.003 0.000 0.300 107 V C 0.807 176.904 176.094 0.004 0.000 1.044 107 V CA 0.037 62.391 62.300 0.090 0.000 1.095 107 V CB 1.091 33.048 31.823 0.223 0.000 0.952 107 V HN 0.441 nan 8.190 nan 0.000 0.485 108 S N 3.255 118.934 115.700 -0.035 0.000 2.572 108 S HA 0.455 4.926 4.470 0.003 0.000 0.279 108 S C 0.500 174.894 174.600 -0.344 0.000 1.341 108 S CA -0.179 57.940 58.200 -0.136 0.000 1.043 108 S CB 0.984 64.128 63.200 -0.093 0.000 0.887 108 S HN 1.082 nan 8.310 nan 0.000 0.516 109 A N 1.905 124.492 122.820 -0.387 0.000 2.425 109 A HA 0.681 5.002 4.320 0.003 0.000 0.242 109 A C 0.970 178.213 177.584 -0.569 0.000 1.077 109 A CA 0.450 52.111 52.037 -0.627 0.000 0.781 109 A CB -0.410 18.360 19.000 -0.383 0.000 1.020 109 A HN 1.356 nan 8.150 nan 0.000 0.494 110 G N -0.666 107.647 108.800 -0.811 0.000 2.334 110 G HA2 0.382 4.343 3.960 0.003 0.000 0.249 110 G HA3 0.382 4.343 3.960 0.003 0.000 0.249 110 G C 0.022 174.737 174.900 -0.309 0.000 1.327 110 G CA 0.483 45.378 45.100 -0.342 0.000 0.979 110 G HN 1.675 nan 8.290 nan 0.000 0.471 111 T N -2.135 112.415 114.554 -0.007 0.000 3.293 111 T HA 0.520 4.871 4.350 0.003 0.000 0.276 111 T C 0.761 175.582 174.700 0.201 0.000 1.003 111 T CA 0.898 63.089 62.100 0.151 0.000 0.916 111 T CB 0.690 69.651 68.868 0.155 0.000 1.134 111 T HN 1.085 nan 8.240 nan 0.000 0.530 112 S N 2.950 118.786 115.700 0.227 0.000 3.919 112 S HA 0.463 4.935 4.470 0.003 0.000 0.245 112 S C 0.135 174.934 174.600 0.332 0.000 1.344 112 S CA -0.517 57.837 58.200 0.256 0.000 0.896 112 S CB -1.015 62.316 63.200 0.218 0.000 1.557 112 S HN 0.780 nan 8.310 nan 0.000 0.468 113 S N 1.236 117.066 115.700 0.218 0.000 2.579 113 S HA 0.377 4.848 4.470 0.003 0.000 0.272 113 S C 0.877 175.498 174.600 0.036 0.000 1.141 113 S CA -0.360 57.887 58.200 0.079 0.000 0.843 113 S CB 1.075 64.310 63.200 0.059 0.000 1.122 113 S HN 0.438 nan 8.310 nan 0.000 0.468 114 T N -2.965 111.575 114.554 -0.023 0.000 3.051 114 T HA -0.036 4.315 4.350 0.003 0.000 0.269 114 T C 1.107 175.810 174.700 0.004 0.000 1.127 114 T CA 0.956 63.042 62.100 -0.023 0.000 1.107 114 T CB -0.580 68.254 68.868 -0.056 0.000 0.898 114 T HN 0.635 nan 8.240 nan 0.000 0.517 115 c N 0.660 119.271 118.600 0.018 0.000 3.491 115 c HA 0.668 5.240 4.570 0.003 0.000 0.298 115 c C 2.041 176.168 174.090 0.061 0.000 1.424 115 c CA -0.128 56.225 56.329 0.039 0.000 1.772 115 c CB -0.955 41.578 42.510 0.038 0.000 2.447 115 c HN 0.878 nan 8.230 nan 0.000 0.670 116 G N 1.583 110.431 108.800 0.079 0.000 2.148 116 G HA2 -0.224 3.738 3.960 0.003 0.000 0.254 116 G HA3 -0.224 3.738 3.960 0.003 0.000 0.254 116 G C 0.178 175.163 174.900 0.142 0.000 0.981 116 G CA 0.590 45.755 45.100 0.109 0.000 0.670 116 G HN 0.572 nan 8.290 nan 0.000 0.528 117 S N -0.318 115.467 115.700 0.141 0.000 2.560 117 S HA 0.378 4.850 4.470 0.003 0.000 0.284 117 S C 0.123 174.899 174.600 0.293 0.000 1.327 117 S CA -0.328 57.980 58.200 0.180 0.000 1.055 117 S CB 0.812 64.090 63.200 0.129 0.000 0.868 117 S HN 0.546 nan 8.310 nan 0.000 0.506 118 Y N 3.925 124.320 120.300 0.158 0.000 2.346 118 Y HA 0.473 5.024 4.550 0.002 0.000 0.330 118 Y C -0.380 175.657 175.900 0.229 0.000 1.178 118 Y CA -0.568 57.611 58.100 0.132 0.000 1.331 118 Y CB 0.266 38.743 38.460 0.028 0.000 1.253 118 Y HN 0.566 nan 8.280 nan 0.000 0.529 119 F N 3.448 122.833 119.950 -0.941 0.000 2.641 119 F HA 0.431 4.960 4.527 0.003 0.000 0.308 119 F C -1.896 173.246 175.800 -1.097 0.000 1.105 119 F CA -1.463 56.008 58.000 -0.881 0.000 0.964 119 F CB 1.228 39.908 39.000 -0.533 0.000 1.294 119 F HN 0.400 nan 8.300 nan 0.000 0.442 120 N N 3.419 121.581 118.700 -0.897 0.000 2.664 120 N HA 0.422 5.164 4.740 0.003 0.000 0.257 120 N C -2.510 172.696 175.510 -0.506 0.000 1.108 120 N CA -2.314 50.347 53.050 -0.648 0.000 0.822 120 N CB 1.911 40.195 38.487 -0.339 0.000 1.199 120 N HN 0.284 nan 8.380 nan 0.000 0.529 121 P HA -0.040 nan 4.420 nan 0.000 0.215 121 P C 1.291 178.493 177.300 -0.165 0.000 1.153 121 P CA 1.183 64.178 63.100 -0.176 0.000 0.853 121 P CB 0.221 31.922 31.700 0.001 0.000 0.788 122 G N -0.208 108.498 108.800 -0.157 0.000 2.422 122 G HA2 -0.238 3.724 3.960 0.003 0.000 0.218 122 G HA3 -0.238 3.724 3.960 0.003 0.000 0.218 122 G C 1.510 176.338 174.900 -0.121 0.000 1.146 122 G CA 1.296 46.322 45.100 -0.123 0.000 0.769 122 G HN 0.444 nan 8.290 nan 0.000 0.547 123 S N -1.260 114.364 115.700 -0.127 0.000 2.556 123 S HA 0.284 4.756 4.470 0.003 0.000 0.216 123 S C 1.143 175.690 174.600 -0.088 0.000 0.970 123 S CA 0.304 58.449 58.200 -0.093 0.000 0.912 123 S CB 0.230 63.396 63.200 -0.056 0.000 0.790 123 S HN 0.303 nan 8.310 nan 0.000 0.504 124 R N 0.986 121.398 120.500 -0.146 0.000 3.651 124 R HA -0.104 4.238 4.340 0.003 0.000 0.292 124 R C -1.632 174.745 176.300 0.128 0.000 1.161 124 R CA 1.010 57.039 56.100 -0.118 0.000 0.787 124 R CB -2.126 28.069 30.300 -0.175 0.000 1.249 124 R HN 0.487 nan 8.270 nan 0.000 0.476 125 D N 0.102 120.466 120.400 -0.061 0.000 2.329 125 D HA 0.215 4.857 4.640 0.003 0.000 0.232 125 D C -0.404 175.810 176.300 -0.143 0.000 1.088 125 D CA 0.056 54.090 54.000 0.056 0.000 0.835 125 D CB 0.492 41.333 40.800 0.069 0.000 1.078 125 D HN 0.016 nan 8.370 nan 0.000 0.495 126 F N 3.302 123.420 119.950 0.281 0.000 2.550 126 F HA 0.236 4.765 4.527 0.002 0.000 0.348 126 F C -1.444 174.466 175.800 0.183 0.000 1.219 126 F CA -1.670 56.475 58.000 0.242 0.000 1.203 126 F CB 1.749 40.923 39.000 0.290 0.000 1.436 126 F HN 0.160 nan 8.300 nan 0.000 0.541 127 P HA -0.083 nan 4.420 nan 0.000 0.233 127 P C 1.267 178.662 177.300 0.157 0.000 1.167 127 P CA 0.809 64.039 63.100 0.216 0.000 0.770 127 P CB 0.327 32.154 31.700 0.211 0.000 0.837 128 A N -0.342 122.569 122.820 0.151 0.000 2.167 128 A HA 0.035 4.357 4.320 0.003 0.000 0.214 128 A C 2.169 179.758 177.584 0.009 0.000 1.151 128 A CA 0.763 52.849 52.037 0.081 0.000 0.735 128 A CB -1.121 17.925 19.000 0.075 0.000 0.802 128 A HN 0.053 nan 8.150 nan 0.000 0.467 129 V N 0.765 120.657 119.914 -0.036 0.000 2.256 129 V HA 0.005 4.127 4.120 0.003 0.000 0.240 129 V C -1.429 174.612 176.094 -0.089 0.000 1.036 129 V CA 1.311 63.495 62.300 -0.193 0.000 1.008 129 V CB -1.119 30.329 31.823 -0.625 0.000 0.648 129 V HN 0.459 nan 8.190 nan 0.000 0.453 130 P HA 0.346 nan 4.420 nan 0.000 0.290 130 P C -1.790 175.579 177.300 0.115 0.000 1.275 130 P CA -0.146 63.001 63.100 0.079 0.000 0.841 130 P CB 1.086 32.886 31.700 0.166 0.000 1.042 131 Y N -0.145 120.363 120.300 0.346 0.000 2.485 131 Y HA 0.515 5.066 4.550 0.003 0.000 0.345 131 Y C 1.097 177.269 175.900 0.454 0.000 0.998 131 Y CA -0.451 57.876 58.100 0.379 0.000 1.059 131 Y CB 2.136 40.769 38.460 0.289 0.000 1.234 131 Y HN 0.460 nan 8.280 nan 0.000 0.461 132 S N -0.843 115.227 115.700 0.616 0.000 2.810 132 S HA 0.584 5.055 4.470 0.003 0.000 0.315 132 S C 1.127 176.037 174.600 0.517 0.000 1.138 132 S CA -0.319 58.181 58.200 0.500 0.000 0.889 132 S CB 1.187 64.627 63.200 0.400 0.000 1.236 132 S HN 0.838 nan 8.310 nan 0.000 0.548 133 G N -0.068 108.886 108.800 0.257 0.000 2.507 133 G HA2 -0.197 3.765 3.960 0.003 0.000 0.221 133 G HA3 -0.197 3.765 3.960 0.003 0.000 0.221 133 G C 0.798 175.746 174.900 0.080 0.000 1.119 133 G CA 0.777 45.932 45.100 0.092 0.000 0.751 133 G HN 0.798 nan 8.290 nan 0.000 0.574 134 W N 0.867 122.286 121.300 0.199 0.000 2.468 134 W HA 0.104 4.764 4.660 0.000 0.000 0.262 134 W C 1.305 177.890 176.519 0.110 0.000 1.241 134 W CA 0.514 57.936 57.345 0.128 0.000 1.232 134 W CB 0.263 29.765 29.460 0.071 0.000 1.124 134 W HN 0.127 nan 8.180 nan 0.000 0.597 135 D N -1.337 119.234 120.400 0.286 0.000 2.340 135 D HA 0.106 4.748 4.640 0.003 0.000 0.217 135 D C -0.263 175.754 176.300 -0.472 0.000 1.081 135 D CA 0.417 54.385 54.000 -0.055 0.000 0.842 135 D CB -0.126 40.613 40.800 -0.102 0.000 0.934 135 D HN 0.029 nan 8.370 nan 0.000 0.511 136 F N 0.054 120.020 119.950 0.028 0.000 2.618 136 F HA 0.330 4.858 4.527 0.002 0.000 0.332 136 F C 1.315 177.126 175.800 0.018 0.000 1.061 136 F CA -1.087 56.907 58.000 -0.010 0.000 0.974 136 F CB 0.817 39.812 39.000 -0.008 0.000 1.310 136 F HN -0.391 nan 8.300 nan 0.000 0.491 137 N N 0.822 119.653 118.700 0.217 0.000 2.322 137 N HA -0.014 4.728 4.740 0.003 0.000 0.216 137 N C 0.691 176.264 175.510 0.105 0.000 1.144 137 N CA 0.299 53.431 53.050 0.136 0.000 0.830 137 N CB -0.276 38.283 38.487 0.120 0.000 1.034 137 N HN 0.540 nan 8.380 nan 0.000 0.484 138 D N 0.135 120.596 120.400 0.101 0.000 2.133 138 D HA -0.140 4.502 4.640 0.003 0.000 0.195 138 D C 1.730 178.049 176.300 0.031 0.000 0.997 138 D CA 1.215 55.241 54.000 0.043 0.000 0.840 138 D CB -0.061 40.744 40.800 0.008 0.000 0.947 138 D HN 0.355 nan 8.370 nan 0.000 0.452 139 G N 0.192 109.015 108.800 0.039 0.000 2.623 139 G HA2 -0.160 3.802 3.960 0.003 0.000 0.214 139 G HA3 -0.160 3.802 3.960 0.003 0.000 0.214 139 G C 1.574 176.502 174.900 0.047 0.000 1.138 139 G CA 0.095 45.215 45.100 0.034 0.000 0.794 139 G HN 0.202 nan 8.290 nan 0.000 0.535 140 K N -0.479 119.959 120.400 0.063 0.000 2.186 140 K HA 0.053 4.374 4.320 0.003 0.000 0.202 140 K C 0.880 177.521 176.600 0.068 0.000 1.052 140 K CA -0.099 56.230 56.287 0.071 0.000 0.965 140 K CB -0.119 32.437 32.500 0.093 0.000 0.746 140 K HN 0.245 nan 8.250 nan 0.000 0.457 141 c N 2.195 120.831 118.600 0.059 0.000 2.653 141 c HA 0.132 4.704 4.570 0.003 0.000 0.421 141 c C 0.798 174.905 174.090 0.029 0.000 1.334 141 c CA 0.032 56.387 56.329 0.043 0.000 1.885 141 c CB -0.235 42.292 42.510 0.028 0.000 2.645 141 c HN 0.404 nan 8.230 nan 0.000 0.601 142 K N 2.647 123.062 120.400 0.025 0.000 2.387 142 K HA 0.115 4.437 4.320 0.003 0.000 0.203 142 K C 0.791 177.395 176.600 0.005 0.000 1.030 142 K CA 0.021 56.318 56.287 0.017 0.000 1.099 142 K CB 0.386 32.901 32.500 0.024 0.000 0.863 142 K HN 0.899 nan 8.250 nan 0.000 0.529 143 T N -3.252 111.301 114.554 -0.003 0.000 2.899 143 T HA 0.236 4.588 4.350 0.003 0.000 0.284 143 T C 1.480 176.174 174.700 -0.011 0.000 1.004 143 T CA -0.481 61.612 62.100 -0.011 0.000 1.043 143 T CB 1.729 70.584 68.868 -0.023 0.000 1.013 143 T HN 0.117 nan 8.240 nan 0.000 0.518 144 G N 0.896 109.689 108.800 -0.012 0.000 2.440 144 G HA2 -0.223 3.738 3.960 0.003 0.000 0.218 144 G HA3 -0.223 3.738 3.960 0.003 0.000 0.218 144 G C 1.763 176.653 174.900 -0.017 0.000 1.154 144 G CA 0.990 46.082 45.100 -0.012 0.000 0.767 144 G HN 0.985 nan 8.290 nan 0.000 0.552 145 S N -0.615 115.072 115.700 -0.021 0.000 2.461 145 S HA 0.315 4.787 4.470 0.003 0.000 0.228 145 S C 2.074 176.656 174.600 -0.029 0.000 1.005 145 S CA 1.098 59.282 58.200 -0.026 0.000 0.942 145 S CB -0.129 63.053 63.200 -0.030 0.000 0.776 145 S HN 1.614 nan 8.310 nan 0.000 0.514 146 G N 0.946 109.730 108.800 -0.026 0.000 2.199 146 G HA2 -0.199 3.763 3.960 0.003 0.000 0.254 146 G HA3 -0.199 3.763 3.960 0.003 0.000 0.254 146 G C -0.358 174.521 174.900 -0.035 0.000 0.982 146 G CA 0.348 45.433 45.100 -0.025 0.000 0.632 146 G HN 0.584 nan 8.290 nan 0.000 0.529 147 D N -0.132 120.240 120.400 -0.046 0.000 2.384 147 D HA 0.570 5.212 4.640 0.003 0.000 0.250 147 D C 0.993 177.248 176.300 -0.075 0.000 1.029 147 D CA -0.695 53.266 54.000 -0.065 0.000 0.990 147 D CB 0.867 41.625 40.800 -0.069 0.000 1.175 147 D HN 0.238 nan 8.370 nan 0.000 0.532 148 I N 1.089 121.597 120.570 -0.105 0.000 2.533 148 I HA -0.019 4.153 4.170 0.003 0.000 0.284 148 I C 1.249 177.305 176.117 -0.101 0.000 1.109 148 I CA 0.562 61.773 61.300 -0.147 0.000 1.412 148 I CB 0.382 38.234 38.000 -0.247 0.000 1.396 148 I HN 0.299 nan 8.210 nan 0.000 0.543 149 E N 3.544 123.691 120.200 -0.088 0.000 2.434 149 E HA 0.086 4.438 4.350 0.003 0.000 0.207 149 E C -0.056 176.542 176.600 -0.003 0.000 0.929 149 E CA 0.048 56.429 56.400 -0.032 0.000 1.001 149 E CB 0.505 30.190 29.700 -0.026 0.000 1.016 149 E HN 0.526 nan 8.360 nan 0.000 0.502 150 N N -0.334 118.337 118.700 -0.049 0.000 2.571 150 N HA 0.077 4.819 4.740 0.003 0.000 0.286 150 N C -0.974 174.508 175.510 -0.048 0.000 1.138 150 N CA -0.290 52.761 53.050 0.002 0.000 0.859 150 N CB 0.442 38.926 38.487 -0.004 0.000 1.414 150 N HN -0.118 nan 8.380 nan 0.000 0.529 151 Y N 1.347 121.635 120.300 -0.020 0.000 2.616 151 Y HA 0.110 4.662 4.550 0.003 0.000 0.296 151 Y C 1.422 177.303 175.900 -0.032 0.000 1.154 151 Y CA 0.448 58.530 58.100 -0.030 0.000 1.325 151 Y CB 0.145 38.584 38.460 -0.036 0.000 1.007 151 Y HN 0.539 nan 8.280 nan 0.000 0.542 152 N N -0.077 118.677 118.700 0.090 0.000 2.512 152 N HA -0.096 4.646 4.740 0.003 0.000 0.183 152 N C -0.205 175.314 175.510 0.015 0.000 1.073 152 N CA 0.781 53.859 53.050 0.047 0.000 0.911 152 N CB -0.055 38.455 38.487 0.038 0.000 0.964 152 N HN 0.258 nan 8.380 nan 0.000 0.447 153 D N -0.082 120.310 120.400 -0.013 0.000 2.472 153 D HA 0.390 5.031 4.640 0.003 0.000 0.234 153 D C 0.716 176.977 176.300 -0.065 0.000 1.088 153 D CA -0.532 53.453 54.000 -0.026 0.000 0.882 153 D CB 0.964 41.747 40.800 -0.029 0.000 1.037 153 D HN 0.017 nan 8.370 nan 0.000 0.520 154 A N 2.887 125.679 122.820 -0.047 0.000 1.978 154 A HA -0.148 4.174 4.320 0.003 0.000 0.220 154 A C 2.004 179.484 177.584 -0.173 0.000 1.170 154 A CA 1.679 53.651 52.037 -0.109 0.000 0.636 154 A CB -0.441 18.523 19.000 -0.060 0.000 0.810 154 A HN 0.579 nan 8.150 nan 0.000 0.448 155 T N 0.438 114.979 114.554 -0.022 0.000 2.701 155 T HA -0.185 4.167 4.350 0.003 0.000 0.263 155 T C 2.142 176.838 174.700 -0.006 0.000 1.040 155 T CA 1.725 63.877 62.100 0.086 0.000 1.147 155 T CB -0.339 68.647 68.868 0.196 0.000 0.865 155 T HN 0.874 nan 8.240 nan 0.000 0.426 156 Q N 0.966 120.742 119.800 -0.041 0.000 2.224 156 Q HA -0.031 4.311 4.340 0.003 0.000 0.203 156 Q C 2.108 178.024 176.000 -0.139 0.000 0.970 156 Q CA 1.091 56.854 55.803 -0.067 0.000 0.865 156 Q CB -0.650 28.046 28.738 -0.070 0.000 0.922 156 Q HN 0.314 nan 8.270 nan 0.000 0.445 157 V N 0.902 120.683 119.914 -0.222 0.000 2.490 157 V HA -0.217 3.905 4.120 0.003 0.000 0.250 157 V C 2.083 178.083 176.094 -0.156 0.000 1.061 157 V CA 2.035 64.173 62.300 -0.270 0.000 1.064 157 V CB -0.456 31.147 31.823 -0.367 0.000 0.670 157 V HN 0.287 nan 8.190 nan 0.000 0.461 158 R N -0.252 120.084 120.500 -0.273 0.000 2.128 158 R HA 0.057 4.399 4.340 0.003 0.000 0.211 158 R C 1.623 177.877 176.300 -0.076 0.000 1.067 158 R CA 0.875 56.772 56.100 -0.337 0.000 1.010 158 R CB -0.236 29.442 30.300 -1.036 0.000 0.922 158 R HN 0.431 nan 8.270 nan 0.000 0.457 159 D N -1.370 119.038 120.400 0.013 0.000 2.389 159 D HA 0.125 4.767 4.640 0.003 0.000 0.206 159 D C -0.074 176.259 176.300 0.056 0.000 1.055 159 D CA 0.256 54.319 54.000 0.105 0.000 0.856 159 D CB 0.364 41.267 40.800 0.171 0.000 0.957 159 D HN 0.074 nan 8.370 nan 0.000 0.509 160 c N 0.552 119.155 118.600 0.006 0.000 2.505 160 c HA 0.498 5.070 4.570 0.003 0.000 0.358 160 c C 0.572 174.638 174.090 -0.040 0.000 1.226 160 c CA -1.025 55.294 56.329 -0.016 0.000 1.900 160 c CB 1.551 44.036 42.510 -0.043 0.000 2.306 160 c HN 0.043 nan 8.230 nan 0.000 0.512 161 R N 1.185 121.654 120.500 -0.052 0.000 2.296 161 R HA 0.285 4.627 4.340 0.003 0.000 0.323 161 R C -0.560 175.649 176.300 -0.152 0.000 1.067 161 R CA -0.438 55.613 56.100 -0.082 0.000 0.946 161 R CB 0.200 30.461 30.300 -0.066 0.000 0.991 161 R HN 0.484 nan 8.270 nan 0.000 0.448 162 L N 3.326 124.405 121.223 -0.241 0.000 2.530 162 L HA -0.053 4.288 4.340 0.003 0.000 0.273 162 L C 0.542 177.249 176.870 -0.271 0.000 1.141 162 L CA 1.046 55.684 54.840 -0.337 0.000 0.905 162 L CB 0.489 42.192 42.059 -0.592 0.000 1.202 162 L HN 0.823 nan 8.230 nan 0.000 0.473 163 S N 3.910 119.493 115.700 -0.195 0.000 3.587 163 S HA -0.192 4.280 4.470 0.003 0.000 0.337 163 S C 1.177 175.677 174.600 -0.167 0.000 1.119 163 S CA 1.465 59.556 58.200 -0.182 0.000 0.976 163 S CB -1.656 61.405 63.200 -0.232 0.000 0.922 163 S HN 2.132 nan 8.310 nan 0.000 0.503 164 G N -0.854 107.863 108.800 -0.137 0.000 2.179 164 G HA2 -0.289 3.672 3.960 0.003 0.000 0.260 164 G HA3 -0.289 3.672 3.960 0.003 0.000 0.260 164 G C 0.006 174.847 174.900 -0.098 0.000 0.977 164 G CA 0.271 45.308 45.100 -0.104 0.000 0.641 164 G HN 0.847 nan 8.290 nan 0.000 0.533 165 L N 0.992 122.127 121.223 -0.147 0.000 2.462 165 L HA 0.320 4.662 4.340 0.003 0.000 0.272 165 L C 1.339 178.189 176.870 -0.033 0.000 1.166 165 L CA -0.555 54.205 54.840 -0.132 0.000 0.880 165 L CB 0.676 42.506 42.059 -0.381 0.000 1.142 165 L HN 0.105 nan 8.230 nan 0.000 0.473 166 L N 3.631 124.878 121.223 0.039 0.000 2.615 166 L HA -0.038 4.304 4.340 0.003 0.000 0.271 166 L C 0.218 177.242 176.870 0.256 0.000 1.183 166 L CA 0.232 55.115 54.840 0.072 0.000 0.933 166 L CB 0.054 42.061 42.059 -0.087 0.000 1.199 166 L HN 0.563 nan 8.230 nan 0.000 0.487 167 D N 4.027 124.576 120.400 0.247 0.000 2.347 167 D HA 0.309 4.951 4.640 0.003 0.000 0.235 167 D C -0.230 176.190 176.300 0.200 0.000 1.149 167 D CA -0.318 53.803 54.000 0.201 0.000 0.850 167 D CB 0.742 41.611 40.800 0.114 0.000 1.061 167 D HN 0.256 nan 8.370 nan 0.000 0.487 168 L N 2.568 123.798 121.223 0.012 0.000 2.456 168 L HA 0.253 4.595 4.340 0.003 0.000 0.272 168 L C 0.740 177.516 176.870 -0.156 0.000 1.189 168 L CA -0.627 54.025 54.840 -0.312 0.000 0.846 168 L CB 0.808 42.612 42.059 -0.425 0.000 1.111 168 L HN 0.501 nan 8.230 nan 0.000 0.475 169 A N 5.255 127.953 122.820 -0.204 0.000 2.990 169 A HA 0.270 4.592 4.320 0.003 0.000 0.282 169 A C 1.061 178.630 177.584 -0.025 0.000 1.688 169 A CA -0.292 51.718 52.037 -0.046 0.000 1.391 169 A CB -0.571 18.427 19.000 -0.004 0.000 1.112 169 A HN 0.820 nan 8.150 nan 0.000 0.588 170 L N 1.318 122.548 121.223 0.012 0.000 2.551 170 L HA -0.039 4.303 4.340 0.003 0.000 0.228 170 L C 2.319 179.219 176.870 0.049 0.000 1.153 170 L CA 0.850 55.707 54.840 0.027 0.000 0.851 170 L CB -0.192 41.901 42.059 0.058 0.000 0.959 170 L HN 0.705 nan 8.230 nan 0.000 0.451 171 G N 0.045 108.879 108.800 0.057 0.000 2.650 171 G HA2 -0.078 3.883 3.960 0.003 0.000 0.214 171 G HA3 -0.078 3.883 3.960 0.003 0.000 0.214 171 G C 0.707 175.622 174.900 0.025 0.000 1.136 171 G CA -0.082 45.035 45.100 0.028 0.000 0.789 171 G HN 0.250 nan 8.290 nan 0.000 0.536 172 K N 0.406 120.830 120.400 0.041 0.000 2.201 172 K HA 0.204 4.526 4.320 0.003 0.000 0.278 172 K C 0.339 176.979 176.600 0.066 0.000 1.027 172 K CA -0.349 55.976 56.287 0.064 0.000 0.909 172 K CB 1.880 34.442 32.500 0.104 0.000 1.062 172 K HN -0.051 nan 8.250 nan 0.000 0.465 173 D N 1.736 122.176 120.400 0.067 0.000 2.149 173 D HA -0.244 4.398 4.640 0.003 0.000 0.198 173 D C 1.452 177.801 176.300 0.082 0.000 0.990 173 D CA 1.475 55.509 54.000 0.057 0.000 0.839 173 D CB 0.071 40.901 40.800 0.050 0.000 0.948 173 D HN 0.622 nan 8.370 nan 0.000 0.460 174 Y N 0.316 120.634 120.300 0.030 0.000 2.145 174 Y HA -0.193 4.360 4.550 0.004 0.000 0.286 174 Y C 2.095 178.048 175.900 0.090 0.000 1.145 174 Y CA 1.543 59.675 58.100 0.053 0.000 1.148 174 Y CB -0.484 38.015 38.460 0.065 0.000 0.981 174 Y HN -0.074 nan 8.280 nan 0.000 0.507 175 V N 0.898 120.849 119.914 0.063 0.000 2.295 175 V HA -0.309 3.813 4.120 0.003 0.000 0.246 175 V C 2.371 178.437 176.094 -0.048 0.000 1.049 175 V CA 2.288 64.602 62.300 0.023 0.000 1.024 175 V CB -0.684 31.136 31.823 -0.004 0.000 0.648 175 V HN 0.338 nan 8.190 nan 0.000 0.447 176 R N 0.283 120.757 120.500 -0.043 0.000 2.103 176 R HA -0.158 4.184 4.340 0.003 0.000 0.242 176 R C 2.541 178.776 176.300 -0.108 0.000 1.142 176 R CA 1.855 57.917 56.100 -0.063 0.000 0.960 176 R CB -0.579 29.698 30.300 -0.037 0.000 0.858 176 R HN 0.471 nan 8.270 nan 0.000 0.439 177 S N 0.540 116.164 115.700 -0.127 0.000 2.383 177 S HA -0.055 4.416 4.470 0.003 0.000 0.227 177 S C 1.662 176.135 174.600 -0.212 0.000 1.026 177 S CA 0.931 59.041 58.200 -0.151 0.000 0.981 177 S CB 0.020 63.148 63.200 -0.119 0.000 0.818 177 S HN 0.176 nan 8.310 nan 0.000 0.472 178 K N 1.458 121.678 120.400 -0.300 0.000 2.097 178 K HA 0.103 4.425 4.320 0.003 0.000 0.206 178 K C 1.890 178.330 176.600 -0.266 0.000 1.049 178 K CA 0.935 57.052 56.287 -0.283 0.000 0.933 178 K CB -0.678 31.615 32.500 -0.345 0.000 0.717 178 K HN 0.399 nan 8.250 nan 0.000 0.442 179 I N 0.896 121.326 120.570 -0.234 0.000 2.252 179 I HA -0.226 3.946 4.170 0.003 0.000 0.245 179 I C 2.344 178.290 176.117 -0.284 0.000 1.102 179 I CA 1.087 62.196 61.300 -0.319 0.000 1.385 179 I CB -0.306 37.582 38.000 -0.185 0.000 1.064 179 I HN 0.024 nan 8.210 nan 0.000 0.414 180 A N 0.144 122.826 122.820 -0.230 0.000 1.930 180 A HA -0.253 4.069 4.320 0.003 0.000 0.217 180 A C 2.289 179.735 177.584 -0.230 0.000 1.175 180 A CA 1.792 53.690 52.037 -0.232 0.000 0.627 180 A CB -0.601 18.294 19.000 -0.175 0.000 0.815 180 A HN 0.483 nan 8.150 nan 0.000 0.443 181 E N -1.316 118.772 120.200 -0.185 0.000 2.058 181 E HA -0.268 4.084 4.350 0.003 0.000 0.194 181 E C 1.855 178.404 176.600 -0.086 0.000 0.997 181 E CA 1.698 58.018 56.400 -0.133 0.000 0.801 181 E CB -0.376 29.260 29.700 -0.106 0.000 0.746 181 E HN 0.703 nan 8.360 nan 0.000 0.450 182 Y N 0.893 121.021 120.300 -0.286 0.000 2.097 182 Y HA -0.220 4.332 4.550 0.003 0.000 0.282 182 Y C 2.048 177.845 175.900 -0.173 0.000 1.152 182 Y CA 2.096 60.038 58.100 -0.263 0.000 1.136 182 Y CB -0.420 37.634 38.460 -0.676 0.000 0.975 182 Y HN 0.050 nan 8.280 nan 0.000 0.498 183 M N 0.097 119.390 119.600 -0.512 0.000 2.175 183 M HA -0.208 4.274 4.480 0.003 0.000 0.264 183 M C 1.758 177.918 176.300 -0.233 0.000 1.063 183 M CA 1.552 56.524 55.300 -0.548 0.000 1.119 183 M CB -0.398 31.754 32.600 -0.746 0.000 1.377 183 M HN 0.244 nan 8.290 nan 0.000 0.415 184 N N -0.330 118.216 118.700 -0.257 0.000 2.188 184 N HA -0.161 4.581 4.740 0.003 0.000 0.184 184 N C 1.552 177.019 175.510 -0.071 0.000 1.018 184 N CA 1.121 53.987 53.050 -0.307 0.000 0.858 184 N CB -0.611 37.491 38.487 -0.642 0.000 0.989 184 N HN 0.556 nan 8.380 nan 0.000 0.426 185 H N 0.754 119.746 119.070 -0.130 0.000 2.289 185 H HA -0.067 4.491 4.556 0.003 0.000 0.296 185 H C 1.992 177.314 175.328 -0.010 0.000 1.091 185 H CA 1.290 57.316 56.048 -0.036 0.000 1.274 185 H CB 0.031 29.784 29.762 -0.014 0.000 1.364 185 H HN 0.086 nan 8.280 nan 0.000 0.490 186 L N 0.287 121.448 121.223 -0.103 0.000 2.017 186 L HA -0.208 4.133 4.340 0.003 0.000 0.208 186 L C 2.736 179.605 176.870 -0.001 0.000 1.073 186 L CA 1.100 55.874 54.840 -0.109 0.000 0.745 186 L CB -0.332 41.638 42.059 -0.150 0.000 0.894 186 L HN 0.357 nan 8.230 nan 0.000 0.432 187 I N -0.079 120.516 120.570 0.041 0.000 2.163 187 I HA -0.310 3.862 4.170 0.003 0.000 0.243 187 I C 2.109 178.293 176.117 0.113 0.000 1.085 187 I CA 1.323 62.649 61.300 0.043 0.000 1.347 187 I CB -0.391 37.651 38.000 0.069 0.000 1.044 187 I HN 0.283 nan 8.210 nan 0.000 0.408 188 D N 0.797 121.295 120.400 0.164 0.000 2.144 188 D HA -0.121 4.521 4.640 0.003 0.000 0.200 188 D C 2.227 178.654 176.300 0.212 0.000 0.978 188 D CA 1.219 55.345 54.000 0.210 0.000 0.833 188 D CB -0.227 40.715 40.800 0.236 0.000 0.961 188 D HN 0.347 nan 8.370 nan 0.000 0.470 189 I N -0.039 120.643 120.570 0.187 0.000 2.335 189 I HA -0.169 4.003 4.170 0.003 0.000 0.251 189 I C 1.653 177.903 176.117 0.221 0.000 1.129 189 I CA 1.549 62.957 61.300 0.180 0.000 1.402 189 I CB -0.021 38.056 38.000 0.129 0.000 1.069 189 I HN 0.194 nan 8.210 nan 0.000 0.424 190 G N -0.233 108.674 108.800 0.179 0.000 2.276 190 G HA2 -0.135 3.827 3.960 0.003 0.000 0.177 190 G HA3 -0.135 3.827 3.960 0.003 0.000 0.177 190 G C 0.087 174.983 174.900 -0.007 0.000 1.017 190 G CA -0.422 44.820 45.100 0.236 0.000 0.750 190 G HN 0.034 nan 8.290 nan 0.000 0.506 191 V N 1.160 120.991 119.914 -0.138 0.000 2.673 191 V HA 0.385 4.507 4.120 0.003 0.000 0.303 191 V C 1.702 177.528 176.094 -0.446 0.000 1.046 191 V CA 1.308 63.404 62.300 -0.340 0.000 1.126 191 V CB 1.466 33.059 31.823 -0.383 0.000 0.934 191 V HN 0.874 nan 8.190 nan 0.000 0.487 192 A N 3.460 125.929 122.820 -0.585 0.000 2.195 192 A HA 0.642 4.964 4.320 0.003 0.000 0.210 192 A C 0.941 178.299 177.584 -0.376 0.000 1.165 192 A CA 0.832 52.505 52.037 -0.606 0.000 0.806 192 A CB -0.067 18.607 19.000 -0.543 0.000 0.847 192 A HN 1.390 nan 8.150 nan 0.000 0.482 193 G N -1.991 106.523 108.800 -0.477 0.000 2.317 193 G HA2 0.444 4.405 3.960 0.003 0.000 0.293 193 G HA3 0.444 4.405 3.960 0.003 0.000 0.293 193 G C -1.624 172.907 174.900 -0.614 0.000 1.287 193 G CA -0.780 44.177 45.100 -0.239 0.000 0.850 193 G HN 0.227 nan 8.290 nan 0.000 0.515 194 F N -0.016 119.894 119.950 -0.066 0.000 2.581 194 F HA 0.652 5.181 4.527 0.003 0.000 0.311 194 F C 0.309 175.713 175.800 -0.660 0.000 1.113 194 F CA -0.878 56.974 58.000 -0.246 0.000 0.935 194 F CB 2.441 41.305 39.000 -0.227 0.000 1.232 194 F HN 0.419 nan 8.300 nan 0.000 0.445 195 R N 4.158 124.322 120.500 -0.560 0.000 2.210 195 R HA 0.382 4.724 4.340 0.003 0.000 0.338 195 R C -1.041 175.083 176.300 -0.292 0.000 1.062 195 R CA -0.313 55.270 56.100 -0.862 0.000 0.902 195 R CB 0.283 30.217 30.300 -0.610 0.000 1.050 195 R HN 0.592 nan 8.270 nan 0.000 0.461 196 I N 4.470 124.889 120.570 -0.250 0.000 2.308 196 I HA 0.043 4.215 4.170 0.003 0.000 0.293 196 I C 0.401 176.501 176.117 -0.028 0.000 1.078 196 I CA -0.525 60.715 61.300 -0.100 0.000 1.292 196 I CB 0.361 38.304 38.000 -0.094 0.000 1.423 196 I HN 0.582 nan 8.210 nan 0.000 0.493 197 D N 5.652 126.079 120.400 0.046 0.000 2.443 197 D HA 0.292 4.934 4.640 0.003 0.000 0.239 197 D C 0.961 177.334 176.300 0.121 0.000 1.136 197 D CA 0.454 54.531 54.000 0.128 0.000 0.879 197 D CB 0.825 41.770 40.800 0.241 0.000 1.195 197 D HN 0.780 nan 8.370 nan 0.000 0.443 198 A N 2.707 125.617 122.820 0.151 0.000 2.745 198 A HA -0.236 4.086 4.320 0.003 0.000 0.296 198 A C 1.799 179.463 177.584 0.134 0.000 1.500 198 A CA 1.165 53.342 52.037 0.233 0.000 0.766 198 A CB -2.116 17.083 19.000 0.331 0.000 1.030 198 A HN 0.446 nan 8.150 nan 0.000 0.489 199 S N -0.595 115.087 115.700 -0.030 0.000 2.399 199 S HA -0.147 4.325 4.470 0.003 0.000 0.231 199 S C 1.820 176.246 174.600 -0.290 0.000 1.022 199 S CA 1.444 59.547 58.200 -0.161 0.000 0.983 199 S CB -0.145 62.871 63.200 -0.308 0.000 0.803 199 S HN 0.847 nan 8.310 nan 0.000 0.480 200 K N 0.743 120.915 120.400 -0.380 0.000 2.211 200 K HA -0.156 4.165 4.320 0.003 0.000 0.204 200 K C 1.074 177.435 176.600 -0.398 0.000 1.047 200 K CA 1.204 57.246 56.287 -0.408 0.000 0.935 200 K CB -0.132 32.082 32.500 -0.476 0.000 0.728 200 K HN 0.476 nan 8.250 nan 0.000 0.452 201 H N -0.555 118.478 119.070 -0.061 0.000 2.533 201 H HA 0.170 4.728 4.556 0.003 0.000 0.271 201 H C 0.026 175.293 175.328 -0.102 0.000 1.000 201 H CA 0.361 56.356 56.048 -0.088 0.000 1.149 201 H CB 0.071 29.815 29.762 -0.030 0.000 1.375 201 H HN 0.179 nan 8.280 nan 0.000 0.582 202 M N -0.257 119.343 119.600 -0.001 0.000 2.464 202 M HA 0.187 4.668 4.480 0.003 0.000 0.308 202 M C -0.991 175.312 176.300 0.004 0.000 1.127 202 M CA -0.868 54.447 55.300 0.023 0.000 0.913 202 M CB 2.318 34.988 32.600 0.117 0.000 1.689 202 M HN -0.013 nan 8.290 nan 0.000 0.445 203 W N 2.932 124.278 121.300 0.077 0.000 2.264 203 W HA 0.146 4.808 4.660 0.003 0.000 0.331 203 W C -1.708 174.798 176.519 -0.022 0.000 1.364 203 W CA -0.826 56.525 57.345 0.009 0.000 1.253 203 W CB -0.304 29.149 29.460 -0.012 0.000 1.215 203 W HN 0.497 nan 8.180 nan 0.000 0.561 204 P HA -0.228 nan 4.420 nan 0.000 0.217 204 P C 1.745 179.064 177.300 0.031 0.000 1.151 204 P CA 2.496 65.524 63.100 -0.120 0.000 0.849 204 P CB 0.049 31.522 31.700 -0.379 0.000 0.787 205 G N -0.640 108.207 108.800 0.077 0.000 2.422 205 G HA2 -0.220 3.742 3.960 0.003 0.000 0.218 205 G HA3 -0.220 3.742 3.960 0.003 0.000 0.218 205 G C 1.187 176.123 174.900 0.059 0.000 1.140 205 G CA 0.760 45.889 45.100 0.048 0.000 0.775 205 G HN 0.193 nan 8.290 nan 0.000 0.545 206 D N 0.565 121.037 120.400 0.120 0.000 2.137 206 D HA -0.009 4.633 4.640 0.003 0.000 0.202 206 D C 2.593 178.929 176.300 0.061 0.000 0.970 206 D CA 0.223 54.281 54.000 0.096 0.000 0.837 206 D CB -0.150 40.745 40.800 0.160 0.000 0.981 206 D HN 0.339 nan 8.370 nan 0.000 0.475 207 I N 1.170 121.790 120.570 0.083 0.000 2.151 207 I HA -0.281 3.891 4.170 0.003 0.000 0.243 207 I C 2.506 178.631 176.117 0.013 0.000 1.080 207 I CA 1.149 62.478 61.300 0.048 0.000 1.339 207 I CB -0.254 37.807 38.000 0.102 0.000 1.039 207 I HN -0.025 nan 8.210 nan 0.000 0.409 208 K N 1.600 122.016 120.400 0.026 0.000 2.032 208 K HA -0.241 4.081 4.320 0.003 0.000 0.209 208 K C 2.172 178.767 176.600 -0.008 0.000 1.048 208 K CA 1.948 58.239 56.287 0.008 0.000 0.927 208 K CB -0.221 32.288 32.500 0.016 0.000 0.712 208 K HN 0.321 nan 8.250 nan 0.000 0.441 209 A N 1.270 124.087 122.820 -0.004 0.000 1.978 209 A HA -0.141 4.181 4.320 0.003 0.000 0.220 209 A C 2.187 179.752 177.584 -0.033 0.000 1.170 209 A CA 1.497 53.526 52.037 -0.014 0.000 0.636 209 A CB -0.464 18.531 19.000 -0.007 0.000 0.810 209 A HN 0.379 nan 8.150 nan 0.000 0.448 210 I N -0.395 120.147 120.570 -0.046 0.000 2.233 210 I HA -0.222 3.950 4.170 0.003 0.000 0.243 210 I C 2.272 178.326 176.117 -0.106 0.000 1.093 210 I CA 1.006 62.255 61.300 -0.086 0.000 1.380 210 I CB -0.309 37.627 38.000 -0.106 0.000 1.067 210 I HN 0.271 nan 8.210 nan 0.000 0.413 211 L N 0.258 121.426 121.223 -0.093 0.000 2.127 211 L HA -0.236 4.106 4.340 0.003 0.000 0.211 211 L C 1.988 178.822 176.870 -0.059 0.000 1.089 211 L CA 1.073 55.859 54.840 -0.091 0.000 0.757 211 L CB -0.875 41.141 42.059 -0.071 0.000 0.899 211 L HN 0.297 nan 8.230 nan 0.000 0.434 212 D N 0.644 121.020 120.400 -0.040 0.000 2.221 212 D HA -0.167 4.475 4.640 0.003 0.000 0.204 212 D C 1.890 178.178 176.300 -0.020 0.000 0.982 212 D CA 1.261 55.247 54.000 -0.022 0.000 0.857 212 D CB -0.023 40.769 40.800 -0.014 0.000 0.934 212 D HN 0.369 nan 8.370 nan 0.000 0.475 213 K N -0.222 120.153 120.400 -0.041 0.000 2.404 213 K HA 0.157 4.478 4.320 0.003 0.000 0.194 213 K C 0.598 177.171 176.600 -0.046 0.000 1.023 213 K CA -0.075 56.189 56.287 -0.038 0.000 1.094 213 K CB 0.633 33.095 32.500 -0.064 0.000 0.841 213 K HN 0.098 nan 8.250 nan 0.000 0.523 214 L N 1.349 122.539 121.223 -0.056 0.000 2.395 214 L HA 0.182 4.524 4.340 0.003 0.000 0.269 214 L C 0.594 177.497 176.870 0.055 0.000 1.133 214 L CA -0.511 54.284 54.840 -0.075 0.000 0.812 214 L CB 0.540 42.547 42.059 -0.085 0.000 1.125 214 L HN 0.205 nan 8.230 nan 0.000 0.452 215 H N 0.957 120.021 119.070 -0.009 0.000 2.745 215 H HA 0.062 4.619 4.556 0.003 0.000 0.373 215 H C -0.141 175.187 175.328 0.000 0.000 1.226 215 H CA -0.610 55.439 56.048 0.002 0.000 1.435 215 H CB 0.562 30.332 29.762 0.014 0.000 1.461 215 H HN 0.575 nan 8.280 nan 0.000 0.616 216 N N 0.337 119.117 118.700 0.133 0.000 2.444 216 N HA 0.065 4.806 4.740 0.003 0.000 0.255 216 N C -0.279 175.270 175.510 0.065 0.000 1.255 216 N CA -0.517 52.572 53.050 0.066 0.000 0.933 216 N CB 0.691 39.205 38.487 0.045 0.000 1.143 216 N HN 0.214 nan 8.380 nan 0.000 0.453 217 L N 1.112 122.326 121.223 -0.015 0.000 2.482 217 L HA -0.001 4.341 4.340 0.003 0.000 0.273 217 L C 1.109 178.068 176.870 0.149 0.000 1.228 217 L CA -0.184 54.607 54.840 -0.081 0.000 0.827 217 L CB 0.069 41.799 42.059 -0.547 0.000 1.099 217 L HN 0.638 nan 8.230 nan 0.000 0.494 218 N N 1.062 119.943 118.700 0.302 0.000 2.414 218 N HA -0.094 4.648 4.740 0.003 0.000 0.268 218 N C 0.886 176.604 175.510 0.346 0.000 1.286 218 N CA 0.318 53.576 53.050 0.346 0.000 0.896 218 N CB 0.908 39.664 38.487 0.449 0.000 1.093 218 N HN 0.667 nan 8.380 nan 0.000 0.480 219 S N 2.854 118.642 115.700 0.147 0.000 2.603 219 S HA 0.002 4.474 4.470 0.003 0.000 0.229 219 S C 1.181 175.769 174.600 -0.019 0.000 0.972 219 S CA 0.058 58.310 58.200 0.087 0.000 0.935 219 S CB 0.021 63.243 63.200 0.038 0.000 0.769 219 S HN 0.576 nan 8.310 nan 0.000 0.536 220 N N 0.474 119.088 118.700 -0.142 0.000 2.270 220 N HA -0.009 4.733 4.740 0.003 0.000 0.181 220 N C 0.719 175.991 175.510 -0.395 0.000 1.016 220 N CA 1.116 53.940 53.050 -0.376 0.000 0.870 220 N CB -0.085 37.956 38.487 -0.743 0.000 0.979 220 N HN 0.604 nan 8.380 nan 0.000 0.431 221 W N -0.340 120.863 121.300 -0.161 0.000 2.871 221 W HA 0.293 4.955 4.660 0.003 0.000 0.267 221 W C -0.116 176.045 176.519 -0.596 0.000 1.180 221 W CA -0.202 56.869 57.345 -0.457 0.000 1.463 221 W CB 0.014 29.028 29.460 -0.743 0.000 0.966 221 W HN -0.179 nan 8.180 nan 0.000 0.605 222 F N 1.094 121.156 119.950 0.186 0.000 2.508 222 F HA 0.443 4.972 4.527 0.003 0.000 0.325 222 F C -1.925 173.911 175.800 0.060 0.000 1.090 222 F CA -2.839 55.225 58.000 0.107 0.000 0.945 222 F CB 0.227 39.284 39.000 0.096 0.000 1.156 222 F HN -0.455 nan 8.300 nan 0.000 0.463 223 P HA -0.022 nan 4.420 nan 0.000 0.265 223 P C -0.449 176.922 177.300 0.119 0.000 1.187 223 P CA -0.099 63.076 63.100 0.125 0.000 0.766 223 P CB 0.470 32.232 31.700 0.102 0.000 0.820 224 E N 1.406 121.652 120.200 0.076 0.000 2.568 224 E HA 0.151 4.503 4.350 0.003 0.000 0.262 224 E C 1.333 177.966 176.600 0.055 0.000 0.961 224 E CA 1.661 58.096 56.400 0.058 0.000 0.945 224 E CB -0.417 29.304 29.700 0.035 0.000 0.924 224 E HN 0.742 nan 8.360 nan 0.000 0.467 225 G N 2.771 111.600 108.800 0.047 0.000 2.159 225 G HA2 -0.303 3.658 3.960 0.003 0.000 0.256 225 G HA3 -0.303 3.658 3.960 0.003 0.000 0.256 225 G C 0.157 175.081 174.900 0.040 0.000 0.977 225 G CA 0.267 45.390 45.100 0.039 0.000 0.652 225 G HN 0.526 nan 8.290 nan 0.000 0.531 226 S N 0.830 116.560 115.700 0.050 0.000 2.533 226 S HA 0.413 4.885 4.470 0.003 0.000 0.282 226 S C 0.525 175.113 174.600 -0.019 0.000 1.304 226 S CA 0.247 58.463 58.200 0.026 0.000 1.063 226 S CB 0.956 64.186 63.200 0.051 0.000 0.881 226 S HN 0.497 nan 8.310 nan 0.000 0.493 227 K N 3.768 124.155 120.400 -0.022 0.000 2.164 227 K HA 0.398 4.720 4.320 0.003 0.000 0.258 227 K C -2.584 173.992 176.600 -0.041 0.000 0.951 227 K CA -2.292 53.980 56.287 -0.024 0.000 0.844 227 K CB 0.733 33.226 32.500 -0.012 0.000 1.099 227 K HN 0.307 nan 8.250 nan 0.000 0.435 228 P HA -0.139 nan 4.420 nan 0.000 0.262 228 P C -0.536 176.829 177.300 0.108 0.000 1.182 228 P CA 0.036 63.142 63.100 0.010 0.000 0.761 228 P CB 0.225 32.010 31.700 0.142 0.000 0.795 229 F N 5.323 125.257 119.950 -0.026 0.000 2.578 229 F HA 0.122 4.651 4.527 0.003 0.000 0.381 229 F C -0.014 175.826 175.800 0.066 0.000 1.069 229 F CA -0.455 57.551 58.000 0.009 0.000 1.231 229 F CB -0.125 38.917 39.000 0.070 0.000 1.086 229 F HN 0.138 nan 8.300 nan 0.000 0.564 230 I N 8.850 129.268 120.570 -0.253 0.000 2.418 230 I HA 0.191 4.362 4.170 0.003 0.000 0.287 230 I C -1.074 174.786 176.117 -0.428 0.000 1.008 230 I CA -0.783 60.343 61.300 -0.290 0.000 1.104 230 I CB 1.011 38.929 38.000 -0.137 0.000 1.264 230 I HN 0.542 nan 8.210 nan 0.000 0.438 231 Y N 3.477 123.452 120.300 -0.541 0.000 2.361 231 Y HA 0.719 5.271 4.550 0.003 0.000 0.337 231 Y C -0.656 175.148 175.900 -0.161 0.000 0.965 231 Y CA -1.193 56.681 58.100 -0.378 0.000 1.091 231 Y CB 0.993 39.156 38.460 -0.494 0.000 1.182 231 Y HN 0.493 nan 8.280 nan 0.000 0.450 232 Q N 2.638 122.447 119.800 0.015 0.000 2.271 232 Q HA 0.215 4.556 4.340 0.003 0.000 0.258 232 Q C -0.677 175.339 176.000 0.027 0.000 0.936 232 Q CA -0.828 54.958 55.803 -0.029 0.000 0.909 232 Q CB 2.071 30.791 28.738 -0.031 0.000 1.253 232 Q HN 0.723 nan 8.270 nan 0.000 0.440 233 E N 3.028 123.240 120.200 0.021 0.000 2.104 233 E HA 0.169 4.520 4.350 0.003 0.000 0.278 233 E C -1.357 175.254 176.600 0.017 0.000 1.127 233 E CA -0.148 56.330 56.400 0.130 0.000 0.897 233 E CB 0.455 30.246 29.700 0.151 0.000 1.043 233 E HN 0.309 nan 8.360 nan 0.000 0.410 234 V N 7.197 127.153 119.914 0.070 0.000 2.482 234 V HA 0.285 4.407 4.120 0.003 0.000 0.295 234 V C 0.074 176.192 176.094 0.039 0.000 1.026 234 V CA -0.677 61.574 62.300 -0.081 0.000 0.856 234 V CB 1.545 33.233 31.823 -0.226 0.000 1.001 234 V HN 0.605 nan 8.190 nan 0.000 0.424 235 I N 4.339 124.786 120.570 -0.205 0.000 2.294 235 I HA 0.303 4.475 4.170 0.003 0.000 0.295 235 I C -0.340 175.690 176.117 -0.145 0.000 1.098 235 I CA 0.372 61.446 61.300 -0.376 0.000 1.277 235 I CB 0.469 38.064 38.000 -0.676 0.000 1.434 235 I HN 0.586 nan 8.210 nan 0.000 0.498 236 D N 7.218 127.615 120.400 -0.004 0.000 2.389 236 D HA 0.242 4.884 4.640 0.003 0.000 0.256 236 D C -0.069 176.256 176.300 0.042 0.000 1.239 236 D CA -0.428 53.578 54.000 0.010 0.000 0.925 236 D CB 1.277 42.097 40.800 0.034 0.000 1.145 236 D HN 0.162 nan 8.370 nan 0.000 0.542 237 L N 2.576 123.809 121.223 0.017 0.000 2.628 237 L HA 0.557 4.899 4.340 0.003 0.000 0.229 237 L C 1.249 178.142 176.870 0.038 0.000 1.137 237 L CA 0.477 55.341 54.840 0.040 0.000 0.909 237 L CB -0.618 41.459 42.059 0.029 0.000 1.137 237 L HN 0.734 nan 8.230 nan 0.000 0.470 238 G N -1.586 107.230 108.800 0.026 0.000 2.612 238 G HA2 0.333 4.295 3.960 0.003 0.000 0.686 238 G HA3 0.333 4.295 3.960 0.003 0.000 0.686 238 G C 0.530 175.436 174.900 0.009 0.000 1.274 238 G CA -0.494 44.620 45.100 0.023 0.000 0.849 238 G HN 0.684 nan 8.290 nan 0.000 0.595 239 G N -0.864 107.942 108.800 0.010 0.000 2.148 239 G HA2 -0.106 3.856 3.960 0.003 0.000 0.254 239 G HA3 -0.106 3.856 3.960 0.003 0.000 0.254 239 G C 0.174 175.080 174.900 0.009 0.000 0.981 239 G CA 1.596 46.700 45.100 0.007 0.000 0.670 239 G HN 1.152 nan 8.290 nan 0.000 0.528 240 E N -0.340 119.867 120.200 0.012 0.000 2.256 240 E HA 0.402 4.754 4.350 0.003 0.000 0.267 240 E C -1.513 175.099 176.600 0.020 0.000 0.892 240 E CA -1.859 54.555 56.400 0.023 0.000 0.775 240 E CB 2.290 32.006 29.700 0.026 0.000 1.207 240 E HN 0.031 nan 8.360 nan 0.000 0.420 241 P HA -0.055 nan 4.420 nan 0.000 0.222 241 P C 0.244 177.549 177.300 0.008 0.000 1.147 241 P CA 1.016 64.124 63.100 0.013 0.000 0.790 241 P CB 0.405 32.113 31.700 0.012 0.000 0.780 242 I N 0.718 121.294 120.570 0.010 0.000 2.365 242 I HA 0.187 4.359 4.170 0.003 0.000 0.291 242 I C 0.757 176.894 176.117 0.033 0.000 1.004 242 I CA -0.475 60.836 61.300 0.019 0.000 1.311 242 I CB 0.931 38.938 38.000 0.011 0.000 1.401 242 I HN -0.280 nan 8.210 nan 0.000 0.491 243 K N 4.075 124.499 120.400 0.040 0.000 2.259 243 K HA 0.400 4.722 4.320 0.003 0.000 0.249 243 K C 0.580 177.208 176.600 0.047 0.000 0.942 243 K CA -0.677 55.622 56.287 0.020 0.000 0.816 243 K CB 1.921 34.405 32.500 -0.026 0.000 1.155 243 K HN 0.447 nan 8.250 nan 0.000 0.428 244 S N 0.923 116.641 115.700 0.029 0.000 2.374 244 S HA -0.192 4.280 4.470 0.003 0.000 0.227 244 S C 1.853 176.325 174.600 -0.214 0.000 1.037 244 S CA 2.254 60.481 58.200 0.046 0.000 1.024 244 S CB -0.218 63.057 63.200 0.125 0.000 0.861 244 S HN 0.796 nan 8.310 nan 0.000 0.456 245 S N 1.748 117.102 115.700 -0.577 0.000 2.440 245 S HA -0.158 4.313 4.470 0.003 0.000 0.238 245 S C 1.117 175.289 174.600 -0.713 0.000 1.010 245 S CA 1.203 58.585 58.200 -1.363 0.000 0.972 245 S CB -0.497 62.245 63.200 -0.763 0.000 0.774 245 S HN 0.366 nan 8.310 nan 0.000 0.501 246 D N 0.575 120.797 120.400 -0.297 0.000 2.309 246 D HA -0.042 4.600 4.640 0.003 0.000 0.212 246 D C 0.631 176.700 176.300 -0.385 0.000 0.968 246 D CA 0.990 54.822 54.000 -0.281 0.000 0.882 246 D CB -0.262 40.365 40.800 -0.289 0.000 0.918 246 D HN 0.653 nan 8.370 nan 0.000 0.503 247 Y N -1.253 118.991 120.300 -0.093 0.000 2.467 247 Y HA 0.130 4.682 4.550 0.003 0.000 0.250 247 Y C 1.421 177.474 175.900 0.256 0.000 1.155 247 Y CA -0.456 57.685 58.100 0.068 0.000 1.249 247 Y CB 0.069 38.575 38.460 0.076 0.000 1.146 247 Y HN -0.172 nan 8.280 nan 0.000 0.524 248 F N -0.031 120.039 119.950 0.201 0.000 2.269 248 F HA -0.083 4.446 4.527 0.003 0.000 0.301 248 F C 2.302 178.261 175.800 0.265 0.000 1.082 248 F CA 1.008 59.136 58.000 0.214 0.000 1.360 248 F CB -1.274 37.806 39.000 0.132 0.000 1.041 248 F HN 0.120 nan 8.300 nan 0.000 0.512 249 G N -0.391 108.623 108.800 0.358 0.000 2.471 249 G HA2 -0.225 3.736 3.960 0.003 0.000 0.219 249 G HA3 -0.225 3.736 3.960 0.003 0.000 0.219 249 G C 1.563 176.593 174.900 0.217 0.000 1.125 249 G CA 0.624 45.884 45.100 0.267 0.000 0.775 249 G HN 0.277 nan 8.290 nan 0.000 0.548 250 N N 0.337 119.155 118.700 0.196 0.000 2.356 250 N HA 0.241 4.982 4.740 0.003 0.000 0.178 250 N C 1.100 176.592 175.510 -0.031 0.000 1.075 250 N CA 0.980 54.078 53.050 0.080 0.000 0.889 250 N CB 1.156 39.713 38.487 0.116 0.000 0.999 250 N HN 0.456 nan 8.380 nan 0.000 0.464 251 G N -0.205 108.641 108.800 0.076 0.000 2.350 251 G HA2 0.071 4.032 3.960 0.003 0.000 0.276 251 G HA3 0.071 4.032 3.960 0.003 0.000 0.276 251 G C -1.259 173.819 174.900 0.297 0.000 1.313 251 G CA -0.926 44.158 45.100 -0.026 0.000 0.903 251 G HN -0.038 nan 8.290 nan 0.000 0.490 252 R N -1.155 119.466 120.500 0.202 0.000 2.726 252 R HA 0.562 4.904 4.340 0.003 0.000 0.272 252 R C -0.504 175.915 176.300 0.198 0.000 1.097 252 R CA -0.152 56.061 56.100 0.188 0.000 1.198 252 R CB 0.921 31.297 30.300 0.126 0.000 1.114 252 R HN 0.380 nan 8.270 nan 0.000 0.550 253 V N 0.310 120.358 119.914 0.223 0.000 2.841 253 V HA 0.153 4.275 4.120 0.003 0.000 0.310 253 V C -0.026 176.197 176.094 0.214 0.000 1.090 253 V CA -1.118 61.330 62.300 0.245 0.000 0.930 253 V CB 2.014 34.049 31.823 0.354 0.000 1.014 253 V HN 0.965 nan 8.190 nan 0.000 0.425 254 T N 0.227 114.923 114.554 0.237 0.000 2.867 254 T HA 0.212 4.563 4.350 0.003 0.000 0.297 254 T C -0.066 174.754 174.700 0.201 0.000 0.989 254 T CA -0.122 62.132 62.100 0.256 0.000 1.159 254 T CB 0.670 69.727 68.868 0.316 0.000 0.928 254 T HN 0.729 nan 8.240 nan 0.000 0.538 255 E N 2.480 122.690 120.200 0.016 0.000 1.986 255 E HA 0.310 4.662 4.350 0.003 0.000 0.264 255 E C -0.333 176.081 176.600 -0.310 0.000 1.023 255 E CA -0.968 55.384 56.400 -0.080 0.000 0.834 255 E CB -0.579 29.064 29.700 -0.095 0.000 1.111 255 E HN 0.667 nan 8.360 nan 0.000 0.417 256 F N 2.456 122.338 119.950 -0.114 0.000 2.502 256 F HA 0.017 4.545 4.527 0.003 0.000 0.298 256 F C 1.743 177.427 175.800 -0.192 0.000 1.111 256 F CA 0.690 58.611 58.000 -0.130 0.000 1.445 256 F CB 0.125 39.144 39.000 0.031 0.000 1.081 256 F HN 0.386 nan 8.300 nan 0.000 0.558 257 K N -0.786 119.549 120.400 -0.108 0.000 2.152 257 K HA -0.245 4.076 4.320 0.003 0.000 0.206 257 K C 1.819 178.123 176.600 -0.493 0.000 1.048 257 K CA 1.474 57.617 56.287 -0.239 0.000 0.933 257 K CB -0.471 31.854 32.500 -0.291 0.000 0.721 257 K HN 0.272 nan 8.250 nan 0.000 0.447 258 Y N 1.175 120.946 120.300 -0.882 0.000 2.049 258 Y HA -0.253 4.299 4.550 0.003 0.000 0.277 258 Y C 2.436 178.200 175.900 -0.227 0.000 1.143 258 Y CA 2.109 59.745 58.100 -0.773 0.000 1.115 258 Y CB -0.702 37.361 38.460 -0.662 0.000 0.975 258 Y HN 0.058 nan 8.280 nan 0.000 0.487 259 G N -0.935 107.817 108.800 -0.080 0.000 2.421 259 G HA2 -0.148 3.813 3.960 0.003 0.000 0.217 259 G HA3 -0.148 3.813 3.960 0.003 0.000 0.217 259 G C 1.738 176.645 174.900 0.012 0.000 1.143 259 G CA 0.732 45.827 45.100 -0.009 0.000 0.784 259 G HN 0.618 nan 8.290 nan 0.000 0.541 260 A N 0.929 123.764 122.820 0.026 0.000 1.877 260 A HA 0.021 4.343 4.320 0.003 0.000 0.216 260 A C 2.384 180.022 177.584 0.090 0.000 1.186 260 A CA 1.738 53.822 52.037 0.079 0.000 0.620 260 A CB -0.221 18.841 19.000 0.104 0.000 0.822 260 A HN 0.204 nan 8.150 nan 0.000 0.443 261 K N -0.780 119.696 120.400 0.127 0.000 2.062 261 K HA -0.006 4.316 4.320 0.003 0.000 0.205 261 K C 1.900 178.519 176.600 0.031 0.000 1.051 261 K CA 0.956 57.378 56.287 0.225 0.000 0.941 261 K CB -0.747 32.048 32.500 0.493 0.000 0.719 261 K HN 0.421 nan 8.250 nan 0.000 0.440 262 L N 1.095 122.266 121.223 -0.087 0.000 2.056 262 L HA -0.029 4.313 4.340 0.003 0.000 0.207 262 L C 2.127 178.807 176.870 -0.317 0.000 1.078 262 L CA 2.031 56.614 54.840 -0.428 0.000 0.749 262 L CB -1.102 40.649 42.059 -0.512 0.000 0.901 262 L HN 0.217 nan 8.230 nan 0.000 0.433 263 G N -1.709 106.988 108.800 -0.171 0.000 2.476 263 G HA2 -0.299 3.662 3.960 0.003 0.000 0.218 263 G HA3 -0.299 3.662 3.960 0.003 0.000 0.218 263 G C 1.451 176.205 174.900 -0.242 0.000 1.164 263 G CA 1.340 46.334 45.100 -0.175 0.000 0.768 263 G HN 0.427 nan 8.290 nan 0.000 0.560 264 T N 0.796 115.278 114.554 -0.119 0.000 2.684 264 T HA -0.138 4.214 4.350 0.003 0.000 0.267 264 T C 2.546 177.194 174.700 -0.088 0.000 1.036 264 T CA 1.389 63.465 62.100 -0.039 0.000 1.148 264 T CB -0.345 68.604 68.868 0.135 0.000 0.863 264 T HN 0.073 nan 8.240 nan 0.000 0.436 265 V N 1.719 121.557 119.914 -0.127 0.000 2.261 265 V HA -0.131 3.991 4.120 0.003 0.000 0.246 265 V C 2.489 178.414 176.094 -0.282 0.000 1.047 265 V CA 1.285 63.474 62.300 -0.186 0.000 1.015 265 V CB -0.545 31.074 31.823 -0.340 0.000 0.642 265 V HN 0.426 nan 8.190 nan 0.000 0.446 266 I N -0.089 120.265 120.570 -0.360 0.000 2.394 266 I HA -0.131 4.041 4.170 0.003 0.000 0.251 266 I C 2.493 178.424 176.117 -0.309 0.000 1.136 266 I CA 1.443 62.532 61.300 -0.352 0.000 1.425 266 I CB -1.160 36.626 38.000 -0.357 0.000 1.079 266 I HN 0.317 nan 8.210 nan 0.000 0.425 267 R N 1.106 121.365 120.500 -0.402 0.000 2.280 267 R HA -0.039 4.303 4.340 0.003 0.000 0.207 267 R C 0.302 176.401 176.300 -0.335 0.000 1.043 267 R CA 0.051 55.814 56.100 -0.563 0.000 1.006 267 R CB -0.034 29.492 30.300 -1.290 0.000 0.885 267 R HN 0.264 nan 8.270 nan 0.000 0.467 268 K N -0.504 119.789 120.400 -0.178 0.000 3.077 268 K HA -0.183 4.139 4.320 0.003 0.000 0.264 268 K C -0.899 175.834 176.600 0.222 0.000 1.008 268 K CA 0.461 56.744 56.287 -0.008 0.000 0.740 268 K CB -1.013 31.477 32.500 -0.018 0.000 1.273 268 K HN 0.147 nan 8.250 nan 0.000 0.477 269 W N 0.751 122.044 121.300 -0.012 0.000 2.332 269 W HA 0.311 4.973 4.660 0.003 0.000 0.351 269 W C 1.400 177.935 176.519 0.026 0.000 1.195 269 W CA -1.151 56.197 57.345 0.005 0.000 1.334 269 W CB 0.001 29.465 29.460 0.007 0.000 1.206 269 W HN 0.303 nan 8.180 nan 0.000 0.637 270 N N 0.070 118.910 118.700 0.233 0.000 2.714 270 N HA -0.263 4.479 4.740 0.003 0.000 0.250 270 N C 0.956 176.546 175.510 0.133 0.000 1.117 270 N CA 0.870 54.006 53.050 0.143 0.000 0.719 270 N CB -0.884 37.699 38.487 0.159 0.000 1.081 270 N HN 0.934 nan 8.380 nan 0.000 0.557 271 G N -0.775 108.105 108.800 0.133 0.000 2.168 271 G HA2 -0.313 3.649 3.960 0.003 0.000 0.263 271 G HA3 -0.313 3.649 3.960 0.003 0.000 0.263 271 G C -0.126 174.888 174.900 0.189 0.000 0.977 271 G CA 0.809 45.989 45.100 0.133 0.000 0.659 271 G HN 0.562 nan 8.290 nan 0.000 0.533 272 E N 0.577 120.892 120.200 0.192 0.000 2.383 272 E HA 0.495 4.846 4.350 0.003 0.000 0.264 272 E C 0.508 177.099 176.600 -0.014 0.000 1.050 272 E CA 0.332 56.866 56.400 0.224 0.000 0.896 272 E CB 0.842 30.681 29.700 0.232 0.000 0.982 272 E HN 0.589 nan 8.360 nan 0.000 0.424 273 K N 1.730 121.974 120.400 -0.260 0.000 2.469 273 K HA 0.359 4.680 4.320 0.003 0.000 0.254 273 K C 0.989 177.364 176.600 -0.374 0.000 0.939 273 K CA -0.663 55.360 56.287 -0.441 0.000 0.812 273 K CB 1.720 33.794 32.500 -0.709 0.000 1.301 273 K HN 0.233 nan 8.250 nan 0.000 0.433 274 M N 0.940 120.355 119.600 -0.309 0.000 2.279 274 M HA -0.173 4.308 4.480 0.003 0.000 0.264 274 M C 1.828 178.097 176.300 -0.052 0.000 1.062 274 M CA 1.762 56.897 55.300 -0.275 0.000 1.099 274 M CB -0.289 32.123 32.600 -0.314 0.000 1.394 274 M HN 0.806 nan 8.290 nan 0.000 0.426 275 S N -0.338 115.319 115.700 -0.072 0.000 2.442 275 S HA -0.160 4.312 4.470 0.003 0.000 0.236 275 S C 1.501 176.288 174.600 0.312 0.000 1.007 275 S CA 0.850 59.159 58.200 0.181 0.000 0.965 275 S CB -0.715 62.505 63.200 0.034 0.000 0.773 275 S HN 0.446 nan 8.310 nan 0.000 0.504 276 Y N 1.806 122.200 120.300 0.156 0.000 2.509 276 Y HA 0.275 4.826 4.550 0.003 0.000 0.293 276 Y C 1.840 177.931 175.900 0.319 0.000 1.133 276 Y CA -0.666 57.552 58.100 0.196 0.000 1.283 276 Y CB -0.905 37.694 38.460 0.231 0.000 1.001 276 Y HN 0.290 nan 8.280 nan 0.000 0.555 277 L N 0.693 122.063 121.223 0.244 0.000 2.622 277 L HA -0.138 4.204 4.340 0.003 0.000 0.233 277 L C 2.186 178.918 176.870 -0.231 0.000 1.156 277 L CA 0.612 55.415 54.840 -0.063 0.000 0.866 277 L CB -0.507 41.273 42.059 -0.464 0.000 0.980 277 L HN 0.262 nan 8.230 nan 0.000 0.448 278 K N 1.250 121.339 120.400 -0.520 0.000 2.103 278 K HA -0.226 4.095 4.320 0.003 0.000 0.207 278 K C 1.090 177.389 176.600 -0.502 0.000 1.048 278 K CA 2.116 57.687 56.287 -1.194 0.000 0.930 278 K CB -0.554 31.313 32.500 -1.055 0.000 0.716 278 K HN 0.597 nan 8.250 nan 0.000 0.444 279 N N -0.504 118.098 118.700 -0.164 0.000 2.321 279 N HA -0.009 4.733 4.740 0.003 0.000 0.242 279 N C -0.444 175.080 175.510 0.022 0.000 1.141 279 N CA -0.930 52.073 53.050 -0.078 0.000 0.864 279 N CB 0.078 38.534 38.487 -0.051 0.000 1.100 279 N HN 0.272 nan 8.380 nan 0.000 0.510 280 W N 1.857 122.934 121.300 -0.371 0.000 2.391 280 W HA 0.146 4.808 4.660 0.003 0.000 0.339 280 W C 0.625 176.761 176.519 -0.639 0.000 1.252 280 W CA 2.141 59.031 57.345 -0.759 0.000 1.304 280 W CB 0.454 29.372 29.460 -0.903 0.000 1.179 280 W HN 0.521 nan 8.180 nan 0.000 0.567 281 G N 3.757 111.754 108.800 -1.339 0.000 2.395 281 G HA2 -0.281 3.681 3.960 0.003 0.000 0.201 281 G HA3 -0.281 3.681 3.960 0.003 0.000 0.201 281 G C 0.446 174.840 174.900 -0.844 0.000 1.206 281 G CA 0.085 44.449 45.100 -1.227 0.000 1.210 281 G HN 0.518 nan 8.290 nan 0.000 0.557 282 E N 0.700 120.723 120.200 -0.295 0.000 2.204 282 E HA 0.020 4.372 4.350 0.003 0.000 0.195 282 E C 2.463 178.950 176.600 -0.188 0.000 0.990 282 E CA 1.083 57.412 56.400 -0.118 0.000 0.821 282 E CB -0.383 29.343 29.700 0.044 0.000 0.750 282 E HN 0.688 nan 8.360 nan 0.000 0.477 283 G N -0.137 108.541 108.800 -0.203 0.000 2.498 283 G HA2 -0.204 3.757 3.960 0.003 0.000 0.219 283 G HA3 -0.204 3.757 3.960 0.003 0.000 0.219 283 G C 0.509 175.255 174.900 -0.256 0.000 1.119 283 G CA 0.084 45.080 45.100 -0.173 0.000 0.766 283 G HN 0.260 nan 8.290 nan 0.000 0.552 284 W N -0.076 120.789 121.300 -0.726 0.000 3.330 284 W HA 0.438 5.100 4.660 0.003 0.000 0.348 284 W C 1.626 177.733 176.519 -0.686 0.000 1.205 284 W CA -0.178 56.648 57.345 -0.866 0.000 1.841 284 W CB 0.176 28.729 29.460 -1.510 0.000 1.084 284 W HN 0.278 nan 8.180 nan 0.000 0.665 285 G N -0.667 107.970 108.800 -0.272 0.000 2.141 285 G HA2 -0.289 3.673 3.960 0.003 0.000 0.242 285 G HA3 -0.289 3.673 3.960 0.003 0.000 0.242 285 G C 0.064 175.062 174.900 0.163 0.000 0.982 285 G CA -0.498 44.575 45.100 -0.045 0.000 0.662 285 G HN -0.008 nan 8.290 nan 0.000 0.527 286 F N 1.372 121.277 119.950 -0.075 0.000 2.403 286 F HA 0.645 5.174 4.527 0.003 0.000 0.320 286 F C 1.597 177.458 175.800 0.101 0.000 1.176 286 F CA -1.495 56.477 58.000 -0.046 0.000 1.206 286 F CB 0.295 39.121 39.000 -0.290 0.000 1.235 286 F HN 0.349 nan 8.300 nan 0.000 0.565 287 M N 1.451 121.292 119.600 0.401 0.000 2.184 287 M HA 0.297 4.779 4.480 0.003 0.000 0.296 287 M C -2.521 173.979 176.300 0.333 0.000 1.165 287 M CA -1.232 54.295 55.300 0.378 0.000 1.175 287 M CB -0.611 32.252 32.600 0.439 0.000 1.392 287 M HN 0.172 nan 8.290 nan 0.000 0.457 288 P HA -0.015 nan 4.420 nan 0.000 0.264 288 P C 0.219 177.471 177.300 -0.079 0.000 1.183 288 P CA 0.186 63.315 63.100 0.049 0.000 0.763 288 P CB 0.755 32.399 31.700 -0.093 0.000 0.807 289 S N 2.736 118.351 115.700 -0.142 0.000 2.383 289 S HA -0.196 4.276 4.470 0.003 0.000 0.229 289 S C 1.330 175.703 174.600 -0.379 0.000 1.030 289 S CA 1.918 59.778 58.200 -0.566 0.000 1.002 289 S CB -0.887 62.100 63.200 -0.354 0.000 0.829 289 S HN 0.614 nan 8.310 nan 0.000 0.467 290 D N -0.297 119.961 120.400 -0.236 0.000 2.378 290 D HA -0.018 4.624 4.640 0.003 0.000 0.227 290 D C 1.604 177.778 176.300 -0.211 0.000 1.012 290 D CA 0.374 54.258 54.000 -0.194 0.000 0.905 290 D CB -0.201 40.493 40.800 -0.177 0.000 0.895 290 D HN 0.281 nan 8.370 nan 0.000 0.532 291 R N -0.188 120.148 120.500 -0.272 0.000 2.419 291 R HA 0.398 4.740 4.340 0.003 0.000 0.235 291 R C 0.305 176.549 176.300 -0.094 0.000 0.899 291 R CA 0.102 56.047 56.100 -0.258 0.000 1.048 291 R CB 0.240 30.102 30.300 -0.730 0.000 1.182 291 R HN 0.179 nan 8.270 nan 0.000 0.544 292 A N 2.363 125.099 122.820 -0.139 0.000 2.409 292 A HA 0.317 4.639 4.320 0.003 0.000 0.262 292 A C -0.153 177.402 177.584 -0.049 0.000 1.113 292 A CA -0.210 51.776 52.037 -0.085 0.000 0.790 292 A CB 0.333 19.205 19.000 -0.214 0.000 1.046 292 A HN 0.113 nan 8.150 nan 0.000 0.496 293 L N 5.748 126.981 121.223 0.017 0.000 2.276 293 L HA 0.557 4.899 4.340 0.003 0.000 0.286 293 L C -0.201 176.686 176.870 0.028 0.000 1.024 293 L CA -0.181 54.677 54.840 0.031 0.000 0.826 293 L CB 0.748 42.802 42.059 -0.008 0.000 1.211 293 L HN 0.649 nan 8.230 nan 0.000 0.422 294 V N 3.434 123.286 119.914 -0.103 0.000 2.881 294 V HA 0.840 4.962 4.120 0.003 0.000 0.316 294 V C -0.760 175.237 176.094 -0.162 0.000 1.070 294 V CA -0.609 61.421 62.300 -0.450 0.000 0.976 294 V CB 1.884 33.087 31.823 -1.034 0.000 1.038 294 V HN 0.699 nan 8.190 nan 0.000 0.446 295 F N -0.485 119.284 119.950 -0.301 0.000 2.746 295 F HA 0.712 5.240 4.527 0.003 0.000 0.311 295 F C -0.043 175.800 175.800 0.072 0.000 1.135 295 F CA -0.862 57.080 58.000 -0.096 0.000 0.954 295 F CB 0.577 39.520 39.000 -0.094 0.000 1.276 295 F HN 0.262 nan 8.300 nan 0.000 0.440 296 V N 0.121 120.184 119.914 0.250 0.000 2.302 296 V HA 0.012 4.133 4.120 0.003 0.000 0.243 296 V C 0.287 176.568 176.094 0.312 0.000 1.036 296 V CA 2.083 64.523 62.300 0.232 0.000 1.020 296 V CB -0.547 31.385 31.823 0.181 0.000 0.657 296 V HN 0.923 nan 8.190 nan 0.000 0.453 297 D N -0.499 120.169 120.400 0.446 0.000 2.552 297 D HA 0.327 4.969 4.640 0.003 0.000 0.239 297 D C -0.890 175.651 176.300 0.401 0.000 1.139 297 D CA -0.677 53.572 54.000 0.415 0.000 0.914 297 D CB 1.710 42.697 40.800 0.311 0.000 1.461 297 D HN 0.287 nan 8.370 nan 0.000 0.462 298 N N -1.718 117.132 118.700 0.251 0.000 2.966 298 N HA 0.098 4.840 4.740 0.003 0.000 0.314 298 N C 1.128 176.631 175.510 -0.010 0.000 1.397 298 N CA -0.505 52.570 53.050 0.042 0.000 0.776 298 N CB 0.325 38.679 38.487 -0.222 0.000 1.576 298 N HN 0.604 nan 8.380 nan 0.000 0.592 299 H N -1.262 117.729 119.070 -0.132 0.000 2.456 299 H HA -0.002 4.555 4.556 0.003 0.000 0.296 299 H C -0.276 174.909 175.328 -0.240 0.000 1.079 299 H CA 1.250 57.026 56.048 -0.453 0.000 1.322 299 H CB 0.001 29.233 29.762 -0.883 0.000 1.388 299 H HN 0.477 nan 8.280 nan 0.000 0.538 300 D N 1.404 121.471 120.400 -0.555 0.000 2.146 300 D HA -0.124 4.517 4.640 0.003 0.000 0.209 300 D C 2.067 178.334 176.300 -0.054 0.000 0.973 300 D CA 1.366 55.216 54.000 -0.251 0.000 0.860 300 D CB -0.285 40.369 40.800 -0.242 0.000 1.015 300 D HN 0.547 nan 8.370 nan 0.000 0.465 301 N N 1.328 120.051 118.700 0.039 0.000 2.459 301 N HA -0.173 4.569 4.740 0.003 0.000 0.181 301 N C 1.544 177.128 175.510 0.124 0.000 1.046 301 N CA 0.860 53.984 53.050 0.123 0.000 0.904 301 N CB -0.759 37.864 38.487 0.226 0.000 0.964 301 N HN 0.368 nan 8.380 nan 0.000 0.444 302 Q N 0.695 120.558 119.800 0.106 0.000 2.291 302 Q HA -0.102 4.239 4.340 0.003 0.000 0.205 302 Q C 0.869 177.012 176.000 0.239 0.000 0.970 302 Q CA 0.974 56.876 55.803 0.165 0.000 0.876 302 Q CB -0.224 28.616 28.738 0.170 0.000 0.935 302 Q HN 0.590 nan 8.270 nan 0.000 0.455 303 R N -0.733 119.805 120.500 0.064 0.000 2.586 303 R HA 0.437 4.779 4.340 0.003 0.000 0.336 303 R C 0.724 176.975 176.300 -0.081 0.000 1.060 303 R CA 0.119 56.214 56.100 -0.007 0.000 1.079 303 R CB 0.466 30.523 30.300 -0.406 0.000 1.317 303 R HN 0.253 nan 8.270 nan 0.000 0.568 304 G N 0.869 109.697 108.800 0.048 0.000 2.184 304 G HA2 -0.333 3.629 3.960 0.003 0.000 0.264 304 G HA3 -0.333 3.629 3.960 0.003 0.000 0.264 304 G C -0.032 174.961 174.900 0.154 0.000 0.975 304 G CA 0.453 45.617 45.100 0.106 0.000 0.642 304 G HN 0.634 nan 8.290 nan 0.000 0.536 305 H N -0.276 118.817 119.070 0.039 0.000 2.581 305 H HA 0.436 4.993 4.556 0.003 0.000 0.369 305 H C 1.618 176.919 175.328 -0.045 0.000 1.351 305 H CA -0.190 55.852 56.048 -0.009 0.000 1.434 305 H CB 0.804 30.550 29.762 -0.027 0.000 1.558 305 H HN 0.953 nan 8.280 nan 0.000 0.608 306 G N -0.070 108.749 108.800 0.032 0.000 2.602 306 G HA2 -0.380 3.582 3.960 0.003 0.000 0.310 306 G HA3 -0.380 3.582 3.960 0.003 0.000 0.310 306 G C 0.635 175.474 174.900 -0.101 0.000 1.183 306 G CA 0.772 45.816 45.100 -0.093 0.000 0.979 306 G HN 0.818 nan 8.290 nan 0.000 0.545 307 A N -1.631 121.116 122.820 -0.122 0.000 3.893 307 A HA 0.781 5.103 4.320 0.003 0.000 0.178 307 A C 2.743 180.352 177.584 0.041 0.000 1.767 307 A CA 2.211 54.203 52.037 -0.075 0.000 1.675 307 A CB -0.627 18.295 19.000 -0.130 0.000 1.358 307 A HN 2.913 nan 8.150 nan 0.000 0.477 308 G N -1.816 107.047 108.800 0.104 0.000 4.886 308 G HA2 0.251 4.213 3.960 0.003 0.000 0.305 308 G HA3 0.251 4.213 3.960 0.003 0.000 0.305 308 G C 1.779 176.754 174.900 0.126 0.000 1.483 308 G CA 1.207 46.394 45.100 0.146 0.000 1.029 308 G HN 2.857 nan 8.290 nan 0.000 0.746 309 G N -0.882 107.988 108.800 0.117 0.000 2.693 309 G HA2 0.297 4.259 3.960 0.003 0.000 0.226 309 G HA3 0.297 4.259 3.960 0.003 0.000 0.226 309 G C 1.168 176.165 174.900 0.163 0.000 1.354 309 G CA 1.873 47.049 45.100 0.127 0.000 0.873 309 G HN 2.296 nan 8.290 nan 0.000 0.562 310 A N -0.621 122.320 122.820 0.202 0.000 2.066 310 A HA 0.297 4.618 4.320 0.003 0.000 0.218 310 A C 2.682 180.454 177.584 0.313 0.000 1.157 310 A CA 2.709 54.912 52.037 0.277 0.000 0.670 310 A CB -0.646 18.544 19.000 0.317 0.000 0.804 310 A HN 2.325 nan 8.150 nan 0.000 0.453 311 S N -0.338 115.524 115.700 0.270 0.000 2.481 311 S HA 0.075 4.546 4.470 0.003 0.000 0.231 311 S C 0.776 175.361 174.600 -0.025 0.000 0.996 311 S CA -0.101 58.139 58.200 0.067 0.000 0.942 311 S CB -0.460 62.819 63.200 0.132 0.000 0.768 311 S HN 0.278 nan 8.310 nan 0.000 0.520 312 I N 2.957 123.568 120.570 0.069 0.000 2.668 312 I HA 0.115 4.287 4.170 0.003 0.000 0.285 312 I C 0.309 176.465 176.117 0.066 0.000 1.168 312 I CA 0.045 61.398 61.300 0.087 0.000 1.424 312 I CB -0.274 37.812 38.000 0.144 0.000 1.377 312 I HN 0.338 nan 8.210 nan 0.000 0.560 313 L N 7.105 128.384 121.223 0.094 0.000 2.312 313 L HA 0.431 4.773 4.340 0.003 0.000 0.281 313 L C 0.644 177.622 176.870 0.180 0.000 1.070 313 L CA -0.188 54.736 54.840 0.140 0.000 0.805 313 L CB 1.540 43.711 42.059 0.188 0.000 1.174 313 L HN 0.767 nan 8.230 nan 0.000 0.434 314 T N -1.786 112.716 114.554 -0.086 0.000 2.696 314 T HA 0.320 4.672 4.350 0.003 0.000 0.291 314 T C 0.773 174.950 174.700 -0.870 0.000 1.095 314 T CA -0.619 61.131 62.100 -0.584 0.000 1.026 314 T CB 0.711 69.407 68.868 -0.287 0.000 1.390 314 T HN 0.409 nan 8.240 nan 0.000 0.513 315 F N -0.970 118.465 119.950 -0.858 0.000 2.250 315 F HA 0.143 4.671 4.527 0.003 0.000 0.301 315 F C 1.747 177.496 175.800 -0.085 0.000 1.077 315 F CA 0.190 57.955 58.000 -0.392 0.000 1.348 315 F CB -1.110 37.681 39.000 -0.348 0.000 1.040 315 F HN 0.569 nan 8.300 nan 0.000 0.509 316 W N 1.347 122.244 121.300 -0.672 0.000 2.392 316 W HA -0.103 4.558 4.660 0.003 0.000 0.279 316 W C 0.685 177.135 176.519 -0.116 0.000 1.225 316 W CA 0.843 57.954 57.345 -0.389 0.000 1.233 316 W CB -0.141 29.013 29.460 -0.509 0.000 1.122 316 W HN -0.034 nan 8.180 nan 0.000 0.561 317 D N -0.158 120.317 120.400 0.126 0.000 2.930 317 D HA 0.240 4.881 4.640 0.003 0.000 0.304 317 D C 1.251 177.684 176.300 0.220 0.000 1.298 317 D CA 0.106 54.189 54.000 0.138 0.000 0.949 317 D CB 0.633 41.483 40.800 0.084 0.000 1.013 317 D HN 0.008 nan 8.370 nan 0.000 0.510 318 A N 1.247 124.225 122.820 0.264 0.000 1.892 318 A HA -0.263 4.059 4.320 0.003 0.000 0.218 318 A C 2.173 179.967 177.584 0.350 0.000 1.188 318 A CA 1.393 53.666 52.037 0.394 0.000 0.631 318 A CB -0.235 18.879 19.000 0.189 0.000 0.822 318 A HN 0.328 nan 8.150 nan 0.000 0.447 319 R N -0.435 120.189 120.500 0.206 0.000 2.070 319 R HA -0.046 4.295 4.340 0.003 0.000 0.233 319 R C 2.040 178.446 176.300 0.178 0.000 1.137 319 R CA 1.713 57.917 56.100 0.174 0.000 0.945 319 R CB -0.407 29.957 30.300 0.108 0.000 0.845 319 R HN 0.511 nan 8.270 nan 0.000 0.430 320 L N -0.354 120.948 121.223 0.131 0.000 2.141 320 L HA -0.161 4.180 4.340 0.003 0.000 0.209 320 L C 2.375 179.307 176.870 0.104 0.000 1.094 320 L CA 0.943 55.819 54.840 0.060 0.000 0.763 320 L CB -0.606 41.445 42.059 -0.014 0.000 0.908 320 L HN 0.286 nan 8.230 nan 0.000 0.437 321 Y N 1.489 121.838 120.300 0.082 0.000 2.097 321 Y HA -0.299 4.252 4.550 0.003 0.000 0.282 321 Y C 2.575 178.566 175.900 0.152 0.000 1.152 321 Y CA 1.638 59.811 58.100 0.122 0.000 1.136 321 Y CB -0.194 38.394 38.460 0.212 0.000 0.975 321 Y HN -0.012 nan 8.280 nan 0.000 0.498 322 K N -0.549 119.999 120.400 0.247 0.000 2.103 322 K HA -0.227 4.095 4.320 0.003 0.000 0.207 322 K C 2.101 178.692 176.600 -0.015 0.000 1.048 322 K CA 2.060 58.479 56.287 0.220 0.000 0.930 322 K CB -0.263 32.521 32.500 0.473 0.000 0.716 322 K HN 0.424 nan 8.250 nan 0.000 0.444 323 M N 0.002 119.505 119.600 -0.161 0.000 2.099 323 M HA -0.115 4.367 4.480 0.003 0.000 0.262 323 M C 2.481 178.559 176.300 -0.369 0.000 1.067 323 M CA 1.530 56.499 55.300 -0.551 0.000 1.124 323 M CB -0.370 32.054 32.600 -0.293 0.000 1.353 323 M HN 0.183 nan 8.290 nan 0.000 0.410 324 A N 0.096 122.758 122.820 -0.263 0.000 1.877 324 A HA -0.096 4.226 4.320 0.003 0.000 0.216 324 A C 2.270 179.771 177.584 -0.139 0.000 1.186 324 A CA 1.638 53.533 52.037 -0.238 0.000 0.620 324 A CB -1.013 17.873 19.000 -0.189 0.000 0.822 324 A HN 0.289 nan 8.150 nan 0.000 0.443 325 V N -0.073 119.716 119.914 -0.209 0.000 2.427 325 V HA -0.161 3.960 4.120 0.003 0.000 0.248 325 V C 2.793 178.872 176.094 -0.025 0.000 1.051 325 V CA 1.862 64.074 62.300 -0.146 0.000 1.048 325 V CB -1.380 30.264 31.823 -0.298 0.000 0.666 325 V HN 0.623 nan 8.190 nan 0.000 0.456 326 G N -0.894 107.882 108.800 -0.040 0.000 2.421 326 G HA2 -0.318 3.644 3.960 0.003 0.000 0.216 326 G HA3 -0.318 3.644 3.960 0.003 0.000 0.216 326 G C 1.573 176.542 174.900 0.115 0.000 1.171 326 G CA 1.005 46.125 45.100 0.034 0.000 0.775 326 G HN 0.470 nan 8.290 nan 0.000 0.543 327 F N 0.910 120.845 119.950 -0.025 0.000 2.095 327 F HA -0.067 4.462 4.527 0.003 0.000 0.298 327 F C 2.702 178.573 175.800 0.118 0.000 1.104 327 F CA 2.187 60.171 58.000 -0.027 0.000 1.232 327 F CB -0.126 38.557 39.000 -0.528 0.000 0.987 327 F HN 0.160 nan 8.300 nan 0.000 0.475 328 M N -0.129 119.614 119.600 0.238 0.000 2.080 328 M HA -0.250 4.231 4.480 0.003 0.000 0.260 328 M C 1.988 178.399 176.300 0.186 0.000 1.068 328 M CA 1.986 57.480 55.300 0.323 0.000 1.109 328 M CB -0.448 32.342 32.600 0.316 0.000 1.342 328 M HN 0.301 nan 8.290 nan 0.000 0.405 329 L N -0.182 121.099 121.223 0.097 0.000 2.217 329 L HA -0.066 4.276 4.340 0.003 0.000 0.211 329 L C 2.607 179.548 176.870 0.119 0.000 1.107 329 L CA 0.759 55.637 54.840 0.064 0.000 0.783 329 L CB -0.674 41.400 42.059 0.025 0.000 0.919 329 L HN 0.414 nan 8.230 nan 0.000 0.442 330 A N -1.927 120.939 122.820 0.076 0.000 1.975 330 A HA -0.097 4.224 4.320 0.003 0.000 0.215 330 A C 1.207 179.056 177.584 0.442 0.000 1.170 330 A CA 0.409 52.548 52.037 0.171 0.000 0.656 330 A CB -0.383 18.506 19.000 -0.186 0.000 0.821 330 A HN 0.294 nan 8.150 nan 0.000 0.449 331 H N 0.668 119.861 119.070 0.205 0.000 2.610 331 H HA 0.200 4.758 4.556 0.003 0.000 0.336 331 H C -1.780 173.651 175.328 0.173 0.000 1.087 331 H CA -1.492 54.632 56.048 0.127 0.000 1.405 331 H CB 1.561 31.244 29.762 -0.132 0.000 1.460 331 H HN 0.099 nan 8.280 nan 0.000 0.538 332 P HA -0.133 nan 4.420 nan 0.000 0.230 332 P C 0.206 177.604 177.300 0.163 0.000 1.158 332 P CA 0.514 63.648 63.100 0.056 0.000 0.769 332 P CB -0.185 31.504 31.700 -0.019 0.000 0.807 333 Y N 2.323 122.799 120.300 0.293 0.000 2.544 333 Y HA 0.336 4.888 4.550 0.003 0.000 0.330 333 Y C 1.125 177.080 175.900 0.091 0.000 1.136 333 Y CA 1.443 59.666 58.100 0.204 0.000 1.417 333 Y CB -0.278 38.321 38.460 0.230 0.000 1.229 333 Y HN 0.314 nan 8.280 nan 0.000 0.532 334 G N 4.607 113.064 108.800 -0.571 0.000 2.795 334 G HA2 -0.267 3.694 3.960 0.003 0.000 0.664 334 G HA3 -0.267 3.694 3.960 0.003 0.000 0.664 334 G C -1.517 173.287 174.900 -0.160 0.000 1.381 334 G CA -0.456 44.361 45.100 -0.471 0.000 0.853 334 G HN 0.871 nan 8.290 nan 0.000 0.545 335 F N 1.955 121.776 119.950 -0.216 0.000 2.415 335 F HA 0.648 5.176 4.527 0.003 0.000 0.348 335 F C 1.206 176.914 175.800 -0.155 0.000 1.119 335 F CA 0.188 58.096 58.000 -0.154 0.000 1.069 335 F CB 1.531 40.463 39.000 -0.113 0.000 1.124 335 F HN 0.809 nan 8.300 nan 0.000 0.472 336 T N 4.176 118.406 114.554 -0.539 0.000 2.845 336 T HA 0.420 4.772 4.350 0.003 0.000 0.288 336 T C -0.396 174.195 174.700 -0.181 0.000 0.980 336 T CA -0.901 61.028 62.100 -0.284 0.000 1.071 336 T CB 1.417 70.138 68.868 -0.246 0.000 0.941 336 T HN 0.783 nan 8.240 nan 0.000 0.487 337 R N 2.344 122.829 120.500 -0.025 0.000 2.480 337 R HA 0.592 4.934 4.340 0.003 0.000 0.306 337 R C -1.564 174.791 176.300 0.091 0.000 0.958 337 R CA -0.723 55.393 56.100 0.028 0.000 0.861 337 R CB 1.481 31.772 30.300 -0.016 0.000 1.171 337 R HN 0.590 nan 8.270 nan 0.000 0.445 338 V N 5.755 125.736 119.914 0.112 0.000 2.439 338 V HA 0.258 4.380 4.120 0.003 0.000 0.282 338 V C 0.343 176.542 176.094 0.175 0.000 1.039 338 V CA -0.668 61.724 62.300 0.152 0.000 0.913 338 V CB 1.429 33.368 31.823 0.192 0.000 0.983 338 V HN 0.805 nan 8.190 nan 0.000 0.460 339 M N 4.640 124.366 119.600 0.209 0.000 2.233 339 M HA 0.368 4.850 4.480 0.003 0.000 0.350 339 M C 0.001 176.388 176.300 0.144 0.000 1.176 339 M CA 0.775 56.199 55.300 0.206 0.000 1.150 339 M CB 1.118 33.872 32.600 0.257 0.000 1.530 339 M HN 0.645 nan 8.290 nan 0.000 0.459 340 S N 2.736 118.489 115.700 0.087 0.000 2.647 340 S HA 0.796 5.268 4.470 0.003 0.000 0.300 340 S C -1.170 173.542 174.600 0.186 0.000 1.129 340 S CA -0.613 57.641 58.200 0.090 0.000 1.029 340 S CB 0.750 63.934 63.200 -0.027 0.000 1.007 340 S HN 0.812 nan 8.310 nan 0.000 0.484 341 S N 2.725 118.523 115.700 0.163 0.000 2.726 341 S HA 0.764 5.235 4.470 0.003 0.000 0.308 341 S C -1.374 173.361 174.600 0.225 0.000 1.115 341 S CA -0.714 57.581 58.200 0.158 0.000 0.965 341 S CB 0.866 64.047 63.200 -0.031 0.000 1.145 341 S HN 0.755 nan 8.310 nan 0.000 0.532 342 Y N -0.755 119.676 120.300 0.218 0.000 2.509 342 Y HA 0.732 5.284 4.550 0.003 0.000 0.341 342 Y C -0.143 175.759 175.900 0.004 0.000 1.038 342 Y CA -1.376 56.707 58.100 -0.029 0.000 1.089 342 Y CB 0.605 38.880 38.460 -0.309 0.000 1.241 342 Y HN 0.380 nan 8.280 nan 0.000 0.468 343 R N 1.833 122.360 120.500 0.045 0.000 2.438 343 R HA 0.276 4.618 4.340 0.003 0.000 0.287 343 R C -1.367 175.222 176.300 0.481 0.000 1.077 343 R CA -0.153 56.012 56.100 0.109 0.000 1.034 343 R CB 0.547 30.827 30.300 -0.033 0.000 0.993 343 R HN 0.948 nan 8.270 nan 0.000 0.459 344 W N 3.013 124.552 121.300 0.398 0.000 2.962 344 W HA 0.490 5.152 4.660 0.003 0.000 0.341 344 W C -2.428 174.255 176.519 0.273 0.000 1.155 344 W CA -2.635 54.876 57.345 0.277 0.000 1.165 344 W CB 0.328 29.931 29.460 0.237 0.000 1.435 344 W HN 0.333 nan 8.180 nan 0.000 0.546 345 P HA 0.037 nan 4.420 nan 0.000 0.244 345 P C -0.180 177.114 177.300 -0.010 0.000 1.723 345 P CA 0.005 63.146 63.100 0.068 0.000 1.110 345 P CB -0.009 31.738 31.700 0.079 0.000 1.972 346 R N 2.415 122.709 120.500 -0.343 0.000 2.502 346 R HA 0.060 4.402 4.340 0.003 0.000 0.292 346 R C -1.015 175.134 176.300 -0.251 0.000 0.998 346 R CA 0.250 56.063 56.100 -0.479 0.000 1.056 346 R CB -0.122 29.504 30.300 -1.123 0.000 0.939 346 R HN 0.282 nan 8.270 nan 0.000 0.411 347 Y N 5.604 125.682 120.300 -0.370 0.000 2.307 347 Y HA 0.294 4.845 4.550 0.003 0.000 0.323 347 Y C -1.721 174.028 175.900 -0.252 0.000 1.100 347 Y CA -1.086 56.896 58.100 -0.197 0.000 1.140 347 Y CB 0.713 39.136 38.460 -0.061 0.000 1.159 347 Y HN 0.472 nan 8.280 nan 0.000 0.436 348 F N 4.084 123.913 119.950 -0.203 0.000 2.404 348 F HA 0.434 4.963 4.527 0.003 0.000 0.345 348 F C 0.246 175.992 175.800 -0.091 0.000 1.110 348 F CA -0.305 57.639 58.000 -0.094 0.000 1.130 348 F CB 1.404 40.325 39.000 -0.131 0.000 1.129 348 F HN 0.448 nan 8.300 nan 0.000 0.500 349 E N 2.446 122.782 120.200 0.225 0.000 2.279 349 E HA 0.270 4.621 4.350 0.003 0.000 0.252 349 E C -0.898 175.798 176.600 0.160 0.000 0.894 349 E CA -0.593 55.919 56.400 0.187 0.000 0.785 349 E CB 0.412 30.256 29.700 0.240 0.000 1.237 349 E HN 0.700 nan 8.360 nan 0.000 0.418 350 N N 3.363 122.131 118.700 0.114 0.000 2.696 350 N HA -0.262 4.480 4.740 0.003 0.000 0.256 350 N C 0.558 176.133 175.510 0.108 0.000 1.031 350 N CA 0.854 53.956 53.050 0.086 0.000 0.730 350 N CB -0.695 37.835 38.487 0.072 0.000 0.894 350 N HN 0.916 nan 8.380 nan 0.000 0.544 351 G N -1.131 107.748 108.800 0.133 0.000 2.189 351 G HA2 -0.376 3.585 3.960 0.003 0.000 0.267 351 G HA3 -0.376 3.585 3.960 0.003 0.000 0.267 351 G C 0.057 175.142 174.900 0.308 0.000 0.975 351 G CA 0.762 45.955 45.100 0.155 0.000 0.644 351 G HN 0.440 nan 8.290 nan 0.000 0.537 352 K N 0.772 121.358 120.400 0.311 0.000 2.244 352 K HA 0.357 4.679 4.320 0.003 0.000 0.260 352 K C -1.162 175.519 176.600 0.135 0.000 0.951 352 K CA -0.737 55.700 56.287 0.251 0.000 0.826 352 K CB 1.251 33.857 32.500 0.176 0.000 1.108 352 K HN 0.072 nan 8.250 nan 0.000 0.433 353 D N 3.606 123.950 120.400 -0.093 0.000 2.359 353 D HA -0.014 4.628 4.640 0.003 0.000 0.250 353 D C 1.263 177.569 176.300 0.010 0.000 1.264 353 D CA -0.191 53.590 54.000 -0.365 0.000 0.911 353 D CB 0.665 41.195 40.800 -0.450 0.000 1.056 353 D HN 0.310 nan 8.370 nan 0.000 0.499 354 V N 1.748 121.728 119.914 0.109 0.000 3.078 354 V HA -0.012 4.110 4.120 0.003 0.000 0.265 354 V C 0.856 177.145 176.094 0.325 0.000 1.122 354 V CA 0.882 63.327 62.300 0.241 0.000 1.141 354 V CB -0.450 31.520 31.823 0.244 0.000 0.735 354 V HN 0.339 nan 8.190 nan 0.000 0.498 355 N N 1.551 120.337 118.700 0.143 0.000 2.238 355 N HA 0.062 4.804 4.740 0.003 0.000 0.222 355 N C 0.986 176.332 175.510 -0.272 0.000 1.133 355 N CA 0.755 53.727 53.050 -0.130 0.000 0.854 355 N CB 0.162 38.640 38.487 -0.015 0.000 1.041 355 N HN 0.793 nan 8.380 nan 0.000 0.510 356 D N -0.182 120.190 120.400 -0.047 0.000 2.351 356 D HA -0.164 4.477 4.640 0.003 0.000 0.216 356 D C 1.607 177.814 176.300 -0.154 0.000 0.968 356 D CA 0.401 54.286 54.000 -0.191 0.000 0.899 356 D CB -0.536 40.197 40.800 -0.112 0.000 0.907 356 D HN 0.507 nan 8.370 nan 0.000 0.514 357 W N 1.019 122.390 121.300 0.118 0.000 2.770 357 W HA 0.249 4.911 4.660 0.003 0.000 0.256 357 W C -0.173 176.348 176.519 0.003 0.000 1.291 357 W CA -0.578 56.896 57.345 0.215 0.000 1.396 357 W CB -0.749 28.920 29.460 0.349 0.000 1.114 357 W HN -0.306 nan 8.180 nan 0.000 0.637 358 V N 3.234 122.659 119.914 -0.816 0.000 2.617 358 V HA 0.193 4.315 4.120 0.003 0.000 0.304 358 V C 1.464 177.450 176.094 -0.179 0.000 1.040 358 V CA 0.748 62.573 62.300 -0.791 0.000 1.149 358 V CB -0.087 31.300 31.823 -0.725 0.000 0.914 358 V HN 0.163 nan 8.190 nan 0.000 0.487 359 G N 6.273 114.996 108.800 -0.129 0.000 2.553 359 G HA2 0.421 4.383 3.960 0.003 0.000 0.278 359 G HA3 0.421 4.383 3.960 0.003 0.000 0.278 359 G C -2.343 172.202 174.900 -0.592 0.000 1.349 359 G CA -0.955 44.032 45.100 -0.188 0.000 1.037 359 G HN 0.635 nan 8.290 nan 0.000 0.508 360 P HA 0.169 nan 4.420 nan 0.000 0.271 360 P C -2.629 174.111 177.300 -0.932 0.000 1.233 360 P CA -0.999 61.169 63.100 -1.552 0.000 0.789 360 P CB -0.282 30.890 31.700 -0.880 0.000 0.951 361 P HA 0.034 nan 4.420 nan 0.000 0.262 361 P C -0.337 176.742 177.300 -0.367 0.000 1.182 361 P CA 0.774 63.514 63.100 -0.601 0.000 0.761 361 P CB -0.287 30.945 31.700 -0.781 0.000 0.795 362 N N 0.248 118.827 118.700 -0.202 0.000 2.591 362 N HA 0.399 5.141 4.740 0.003 0.000 0.263 362 N C -1.828 173.665 175.510 -0.028 0.000 1.308 362 N CA -0.880 52.112 53.050 -0.097 0.000 0.837 362 N CB 1.475 39.924 38.487 -0.064 0.000 1.548 362 N HN -0.008 nan 8.380 nan 0.000 0.493 363 D N 0.894 121.295 120.400 0.002 0.000 2.453 363 D HA 0.295 4.936 4.640 0.003 0.000 0.238 363 D C -0.440 175.902 176.300 0.070 0.000 1.088 363 D CA -0.115 53.897 54.000 0.021 0.000 0.854 363 D CB 0.624 41.426 40.800 0.003 0.000 1.076 363 D HN 0.626 nan 8.370 nan 0.000 0.533 364 N N 1.970 120.737 118.700 0.111 0.000 2.727 364 N HA -0.226 4.516 4.740 0.003 0.000 0.249 364 N C 1.121 176.856 175.510 0.375 0.000 1.048 364 N CA 1.365 54.544 53.050 0.215 0.000 0.714 364 N CB -1.012 37.541 38.487 0.110 0.000 0.959 364 N HN 0.899 nan 8.380 nan 0.000 0.544 365 G N -3.093 105.924 108.800 0.363 0.000 2.217 365 G HA2 -0.318 3.643 3.960 0.003 0.000 0.246 365 G HA3 -0.318 3.643 3.960 0.003 0.000 0.246 365 G C -0.000 174.882 174.900 -0.030 0.000 0.990 365 G CA 0.144 45.279 45.100 0.059 0.000 0.627 365 G HN 0.508 nan 8.290 nan 0.000 0.522 366 V N 2.961 122.882 119.914 0.013 0.000 2.405 366 V HA 0.409 4.531 4.120 0.003 0.000 0.264 366 V C 1.126 177.191 176.094 -0.049 0.000 1.048 366 V CA 0.301 62.586 62.300 -0.026 0.000 0.966 366 V CB 0.893 32.713 31.823 -0.006 0.000 1.015 366 V HN 0.332 nan 8.190 nan 0.000 0.477 367 T N 6.464 120.970 114.554 -0.080 0.000 2.866 367 T HA 0.032 4.384 4.350 0.003 0.000 0.293 367 T C 0.443 175.134 174.700 -0.016 0.000 1.005 367 T CA 0.229 62.286 62.100 -0.071 0.000 1.162 367 T CB -0.045 68.775 68.868 -0.079 0.000 0.968 367 T HN 0.558 nan 8.240 nan 0.000 0.530 368 K N 3.228 123.637 120.400 0.017 0.000 2.326 368 K HA 0.091 4.413 4.320 0.003 0.000 0.275 368 K C 0.956 177.657 176.600 0.169 0.000 1.018 368 K CA -0.362 55.967 56.287 0.069 0.000 0.962 368 K CB 0.708 33.223 32.500 0.025 0.000 0.953 368 K HN 0.740 nan 8.250 nan 0.000 0.475 369 E N 1.012 121.236 120.200 0.041 0.000 2.404 369 E HA 0.027 4.379 4.350 0.003 0.000 0.261 369 E C -0.743 175.776 176.600 -0.134 0.000 1.074 369 E CA -0.620 55.726 56.400 -0.090 0.000 0.917 369 E CB 0.667 30.313 29.700 -0.090 0.000 0.965 369 E HN 0.084 nan 8.360 nan 0.000 0.433 370 V N 3.860 123.438 119.914 -0.560 0.000 2.387 370 V HA 0.098 4.220 4.120 0.003 0.000 0.260 370 V C 0.367 176.270 176.094 -0.318 0.000 1.054 370 V CA -0.040 61.804 62.300 -0.761 0.000 0.967 370 V CB 0.027 30.952 31.823 -1.497 0.000 1.036 370 V HN 0.805 nan 8.190 nan 0.000 0.481 371 T N 4.100 118.580 114.554 -0.123 0.000 2.909 371 T HA 0.639 4.991 4.350 0.003 0.000 0.286 371 T C -0.389 174.281 174.700 -0.051 0.000 1.002 371 T CA -0.759 61.304 62.100 -0.062 0.000 1.074 371 T CB 1.521 70.383 68.868 -0.010 0.000 0.984 371 T HN 0.210 nan 8.240 nan 0.000 0.495 372 I N 3.229 123.776 120.570 -0.037 0.000 2.330 372 I HA 0.320 4.492 4.170 0.003 0.000 0.289 372 I C 0.387 176.504 176.117 -0.001 0.000 1.001 372 I CA -1.107 60.180 61.300 -0.022 0.000 1.193 372 I CB 0.715 38.704 38.000 -0.019 0.000 1.345 372 I HN 0.674 nan 8.210 nan 0.000 0.461 373 N N 8.247 126.951 118.700 0.008 0.000 2.399 373 N HA 0.161 4.903 4.740 0.003 0.000 0.250 373 N C -1.470 174.050 175.510 0.017 0.000 1.272 373 N CA -1.158 51.900 53.050 0.014 0.000 0.928 373 N CB 0.524 39.023 38.487 0.019 0.000 1.158 373 N HN 0.276 nan 8.380 nan 0.000 0.463 374 P HA -0.164 nan 4.420 nan 0.000 0.216 374 P C 0.472 177.788 177.300 0.027 0.000 1.154 374 P CA 1.451 64.563 63.100 0.020 0.000 0.865 374 P CB 0.086 31.796 31.700 0.016 0.000 0.789 375 D N -1.871 118.545 120.400 0.026 0.000 2.319 375 D HA -0.038 4.604 4.640 0.003 0.000 0.230 375 D C 0.549 176.876 176.300 0.045 0.000 1.094 375 D CA 1.170 55.188 54.000 0.032 0.000 0.856 375 D CB -1.242 39.571 40.800 0.021 0.000 0.915 375 D HN 0.276 nan 8.370 nan 0.000 0.517 376 T N -4.023 110.555 114.554 0.041 0.000 5.975 376 T HA -0.265 4.087 4.350 0.003 0.000 0.273 376 T C 0.535 175.238 174.700 0.005 0.000 2.189 376 T CA 1.461 63.583 62.100 0.037 0.000 3.660 376 T CB -3.051 65.874 68.868 0.095 0.000 1.044 376 T HN 0.547 nan 8.240 nan 0.000 1.166 377 T N -0.970 113.601 114.554 0.028 0.000 2.732 377 T HA 0.628 4.979 4.350 0.003 0.000 0.287 377 T C 0.890 175.608 174.700 0.030 0.000 0.993 377 T CA -0.237 61.892 62.100 0.047 0.000 0.966 377 T CB 1.065 69.974 68.868 0.068 0.000 1.047 377 T HN 0.636 nan 8.240 nan 0.000 0.527 378 c N 0.426 119.065 118.600 0.065 0.000 2.397 378 c HA 0.861 5.433 4.570 0.003 0.000 0.343 378 c C 1.368 175.509 174.090 0.086 0.000 1.188 378 c CA -0.452 55.916 56.329 0.065 0.000 1.992 378 c CB 0.724 43.298 42.510 0.106 0.000 2.358 378 c HN 1.172 nan 8.230 nan 0.000 0.518 379 G N 0.513 109.359 108.800 0.078 0.000 2.702 379 G HA2 0.423 4.385 3.960 0.003 0.000 0.254 379 G HA3 0.423 4.385 3.960 0.003 0.000 0.254 379 G C 0.092 175.066 174.900 0.123 0.000 1.380 379 G CA -0.160 44.984 45.100 0.074 0.000 1.042 379 G HN 0.775 nan 8.290 nan 0.000 0.557 380 N N 0.104 118.837 118.700 0.055 0.000 2.693 380 N HA -0.157 4.585 4.740 0.003 0.000 0.249 380 N C 0.080 175.480 175.510 -0.183 0.000 1.119 380 N CA 1.341 54.388 53.050 -0.004 0.000 0.717 380 N CB -0.544 38.003 38.487 0.100 0.000 1.071 380 N HN 0.643 nan 8.380 nan 0.000 0.555 381 D N -4.055 116.275 120.400 -0.117 0.000 3.028 381 D HA -0.229 4.413 4.640 0.003 0.000 0.207 381 D C -0.368 175.805 176.300 -0.211 0.000 1.100 381 D CA 1.079 54.979 54.000 -0.167 0.000 0.995 381 D CB -1.494 39.187 40.800 -0.199 0.000 1.108 381 D HN 0.551 nan 8.370 nan 0.000 0.421 382 W N 0.399 121.674 121.300 -0.042 0.000 2.304 382 W HA 0.338 5.000 4.660 0.003 0.000 0.313 382 W C 1.735 178.240 176.519 -0.024 0.000 1.323 382 W CA -0.877 56.456 57.345 -0.019 0.000 1.223 382 W CB 0.661 30.052 29.460 -0.116 0.000 1.237 382 W HN -0.266 nan 8.180 nan 0.000 0.535 383 V N 2.438 122.431 119.914 0.131 0.000 2.488 383 V HA -0.204 3.918 4.120 0.003 0.000 0.246 383 V C 1.239 177.399 176.094 0.110 0.000 1.046 383 V CA 0.445 62.718 62.300 -0.046 0.000 1.053 383 V CB -0.779 30.692 31.823 -0.586 0.000 0.679 383 V HN 0.878 nan 8.190 nan 0.000 0.458 384 c N 1.275 119.976 118.600 0.168 0.000 4.056 384 c HA -0.162 4.410 4.570 0.003 0.000 0.302 384 c C 1.702 175.655 174.090 -0.229 0.000 1.356 384 c CA 0.518 56.924 56.329 0.128 0.000 2.074 384 c CB -2.538 40.027 42.510 0.092 0.000 1.328 384 c HN 0.685 nan 8.230 nan 0.000 0.684 385 E N 0.442 120.369 120.200 -0.456 0.000 2.171 385 E HA -0.211 4.141 4.350 0.003 0.000 0.197 385 E C 1.945 178.307 176.600 -0.396 0.000 0.997 385 E CA 1.766 57.530 56.400 -1.059 0.000 0.810 385 E CB -0.170 29.119 29.700 -0.686 0.000 0.738 385 E HN 0.976 nan 8.360 nan 0.000 0.467 386 H N -0.149 118.843 119.070 -0.130 0.000 2.521 386 H HA 0.082 4.640 4.556 0.003 0.000 0.286 386 H C 1.400 176.874 175.328 0.244 0.000 1.034 386 H CA 0.978 57.093 56.048 0.112 0.000 1.278 386 H CB -0.008 29.748 29.762 -0.010 0.000 1.386 386 H HN 0.079 nan 8.280 nan 0.000 0.567 387 R N -0.637 119.618 120.500 -0.407 0.000 2.312 387 R HA 0.054 4.396 4.340 0.003 0.000 0.205 387 R C -0.211 176.240 176.300 0.252 0.000 0.904 387 R CA -0.436 55.562 56.100 -0.170 0.000 1.052 387 R CB 0.267 30.271 30.300 -0.493 0.000 1.014 387 R HN 0.106 nan 8.270 nan 0.000 0.503 388 W N 2.023 123.362 121.300 0.065 0.000 2.322 388 W HA 0.089 4.751 4.660 0.003 0.000 0.328 388 W C 1.531 178.132 176.519 0.137 0.000 1.395 388 W CA -0.834 56.574 57.345 0.105 0.000 1.267 388 W CB -0.056 29.488 29.460 0.140 0.000 1.259 388 W HN 0.098 nan 8.180 nan 0.000 0.560 389 R N 1.938 122.620 120.500 0.302 0.000 2.119 389 R HA -0.308 4.034 4.340 0.003 0.000 0.246 389 R C 1.641 178.064 176.300 0.205 0.000 1.146 389 R CA 2.453 58.682 56.100 0.215 0.000 0.962 389 R CB 0.047 30.420 30.300 0.122 0.000 0.863 389 R HN 0.487 nan 8.270 nan 0.000 0.442 390 Q N -0.040 119.889 119.800 0.214 0.000 2.170 390 Q HA -0.086 4.255 4.340 0.003 0.000 0.203 390 Q C 1.963 178.116 176.000 0.255 0.000 0.976 390 Q CA 1.643 57.559 55.803 0.188 0.000 0.858 390 Q CB -0.028 28.838 28.738 0.215 0.000 0.907 390 Q HN 0.473 nan 8.270 nan 0.000 0.433 391 I N -0.490 120.267 120.570 0.312 0.000 2.429 391 I HA -0.117 4.055 4.170 0.003 0.000 0.247 391 I C 2.473 178.723 176.117 0.221 0.000 1.099 391 I CA 0.352 61.804 61.300 0.253 0.000 1.422 391 I CB -0.211 37.936 38.000 0.244 0.000 1.112 391 I HN 0.119 nan 8.210 nan 0.000 0.430 392 R N 1.500 122.178 120.500 0.296 0.000 2.103 392 R HA -0.215 4.127 4.340 0.003 0.000 0.242 392 R C 1.762 178.141 176.300 0.132 0.000 1.142 392 R CA 1.958 58.235 56.100 0.296 0.000 0.960 392 R CB -0.428 30.127 30.300 0.425 0.000 0.858 392 R HN 0.340 nan 8.270 nan 0.000 0.439 393 N N 0.024 118.815 118.700 0.151 0.000 2.270 393 N HA -0.084 4.657 4.740 0.003 0.000 0.181 393 N C 1.641 177.241 175.510 0.151 0.000 1.016 393 N CA 1.030 54.164 53.050 0.140 0.000 0.870 393 N CB -0.142 38.428 38.487 0.139 0.000 0.979 393 N HN 0.198 nan 8.380 nan 0.000 0.431 394 M N 0.098 119.772 119.600 0.123 0.000 2.254 394 M HA 0.004 4.486 4.480 0.003 0.000 0.265 394 M C 1.916 178.249 176.300 0.055 0.000 1.066 394 M CA 0.494 55.853 55.300 0.099 0.000 1.123 394 M CB -0.774 31.868 32.600 0.070 0.000 1.388 394 M HN -0.102 nan 8.290 nan 0.000 0.425 395 V N 0.896 120.782 119.914 -0.045 0.000 2.287 395 V HA -0.297 3.825 4.120 0.003 0.000 0.248 395 V C 2.277 178.254 176.094 -0.196 0.000 1.053 395 V CA 1.922 64.089 62.300 -0.220 0.000 1.027 395 V CB -0.877 30.599 31.823 -0.577 0.000 0.646 395 V HN 0.578 nan 8.190 nan 0.000 0.447 396 N N -0.769 117.847 118.700 -0.139 0.000 2.188 396 N HA -0.186 4.555 4.740 0.003 0.000 0.184 396 N C 1.985 177.384 175.510 -0.185 0.000 1.018 396 N CA 1.285 54.250 53.050 -0.143 0.000 0.858 396 N CB -0.098 38.335 38.487 -0.089 0.000 0.989 396 N HN 0.455 nan 8.380 nan 0.000 0.426 397 F N 2.536 122.338 119.950 -0.247 0.000 2.091 397 F HA -0.206 4.323 4.527 0.003 0.000 0.299 397 F C 2.685 178.367 175.800 -0.197 0.000 1.103 397 F CA 1.605 59.444 58.000 -0.268 0.000 1.228 397 F CB -0.407 38.584 39.000 -0.015 0.000 0.984 397 F HN -0.059 nan 8.300 nan 0.000 0.477 398 R N 0.418 121.017 120.500 0.166 0.000 2.091 398 R HA -0.208 4.134 4.340 0.003 0.000 0.238 398 R C 2.059 178.305 176.300 -0.089 0.000 1.136 398 R CA 2.163 58.300 56.100 0.061 0.000 0.959 398 R CB -0.577 29.724 30.300 0.002 0.000 0.856 398 R HN 0.492 nan 8.270 nan 0.000 0.437 399 N N -0.605 118.011 118.700 -0.139 0.000 2.069 399 N HA -0.176 4.566 4.740 0.003 0.000 0.191 399 N C 1.735 177.141 175.510 -0.174 0.000 1.031 399 N CA 1.532 54.492 53.050 -0.150 0.000 0.852 399 N CB -0.063 38.334 38.487 -0.152 0.000 1.018 399 N HN 0.012 nan 8.380 nan 0.000 0.423 400 V N 1.060 120.810 119.914 -0.272 0.000 2.407 400 V HA -0.136 3.986 4.120 0.003 0.000 0.248 400 V C 2.047 177.990 176.094 -0.252 0.000 1.055 400 V CA 1.515 63.634 62.300 -0.301 0.000 1.049 400 V CB -0.377 31.136 31.823 -0.516 0.000 0.662 400 V HN 0.381 nan 8.190 nan 0.000 0.455 401 V N -2.147 117.591 119.914 -0.292 0.000 3.647 401 V HA 0.248 4.370 4.120 0.003 0.000 0.279 401 V C 0.641 176.681 176.094 -0.090 0.000 1.314 401 V CA -0.233 61.941 62.300 -0.209 0.000 1.125 401 V CB -0.418 31.231 31.823 -0.291 0.000 0.907 401 V HN 0.446 nan 8.190 nan 0.000 0.434 402 D N 1.988 122.337 120.400 -0.086 0.000 2.662 402 D HA 0.304 4.946 4.640 0.003 0.000 0.233 402 D C 1.530 177.814 176.300 -0.027 0.000 1.129 402 D CA 2.082 56.053 54.000 -0.049 0.000 0.851 402 D CB 0.211 40.976 40.800 -0.057 0.000 1.152 402 D HN 0.721 nan 8.370 nan 0.000 0.507 403 G N 3.058 111.854 108.800 -0.007 0.000 2.205 403 G HA2 -0.263 3.699 3.960 0.003 0.000 0.261 403 G HA3 -0.263 3.699 3.960 0.003 0.000 0.261 403 G C 0.228 175.138 174.900 0.017 0.000 0.980 403 G CA 0.146 45.249 45.100 0.004 0.000 0.632 403 G HN 0.584 nan 8.290 nan 0.000 0.533 404 Q N 1.214 121.026 119.800 0.021 0.000 2.293 404 Q HA 0.400 4.741 4.340 0.003 0.000 0.251 404 Q C -2.194 173.852 176.000 0.076 0.000 0.930 404 Q CA -1.516 54.310 55.803 0.039 0.000 0.893 404 Q CB 1.487 30.241 28.738 0.027 0.000 1.215 404 Q HN 0.372 nan 8.270 nan 0.000 0.425 405 P HA 0.058 nan 4.420 nan 0.000 0.275 405 P C -0.378 177.034 177.300 0.186 0.000 1.227 405 P CA -0.462 62.713 63.100 0.125 0.000 0.781 405 P CB 0.334 32.097 31.700 0.105 0.000 0.906 406 F N 2.934 122.901 119.950 0.028 0.000 2.580 406 F HA 0.152 4.681 4.527 0.003 0.000 0.398 406 F C 0.598 176.476 175.800 0.131 0.000 1.023 406 F CA 1.619 59.642 58.000 0.039 0.000 1.188 406 F CB -0.050 38.879 39.000 -0.119 0.000 1.005 406 F HN 0.316 nan 8.300 nan 0.000 0.546 407 T N 4.636 119.088 114.554 -0.170 0.000 2.762 407 T HA 0.241 4.593 4.350 0.003 0.000 0.301 407 T C -0.445 174.259 174.700 0.006 0.000 1.299 407 T CA -0.651 61.414 62.100 -0.059 0.000 1.005 407 T CB 0.941 69.847 68.868 0.064 0.000 1.377 407 T HN 0.591 nan 8.240 nan 0.000 0.504 408 N N 0.959 119.723 118.700 0.106 0.000 2.721 408 N HA -0.140 4.601 4.740 0.003 0.000 0.249 408 N C -0.417 175.268 175.510 0.292 0.000 1.072 408 N CA 0.723 53.896 53.050 0.204 0.000 0.710 408 N CB -0.809 37.812 38.487 0.223 0.000 0.993 408 N HN 0.609 nan 8.380 nan 0.000 0.547 409 W N 1.078 122.403 121.300 0.041 0.000 2.223 409 W HA 0.191 4.853 4.660 0.003 0.000 0.334 409 W C -0.275 176.401 176.519 0.261 0.000 1.334 409 W CA 0.179 57.593 57.345 0.116 0.000 1.246 409 W CB 0.127 29.618 29.460 0.052 0.000 1.184 409 W HN 0.222 nan 8.180 nan 0.000 0.563 410 Y N 5.485 125.430 120.300 -0.591 0.000 2.512 410 Y HA 0.404 4.955 4.550 0.003 0.000 0.348 410 Y C -1.311 174.158 175.900 -0.718 0.000 0.990 410 Y CA -0.816 57.049 58.100 -0.391 0.000 1.033 410 Y CB 1.451 39.864 38.460 -0.078 0.000 1.259 410 Y HN 0.528 nan 8.280 nan 0.000 0.461 411 D N 1.633 121.282 120.400 -1.253 0.000 2.602 411 D HA 0.206 4.848 4.640 0.003 0.000 0.236 411 D C -1.028 174.658 176.300 -1.024 0.000 1.209 411 D CA -0.854 52.575 54.000 -0.951 0.000 0.831 411 D CB 1.084 41.791 40.800 -0.154 0.000 1.478 411 D HN 0.451 nan 8.370 nan 0.000 0.438 412 N N 0.741 119.120 118.700 -0.536 0.000 2.276 412 N HA 0.173 4.915 4.740 0.003 0.000 0.212 412 N C 1.313 176.780 175.510 -0.072 0.000 1.127 412 N CA 0.236 53.164 53.050 -0.203 0.000 0.834 412 N CB 0.361 38.822 38.487 -0.043 0.000 1.014 412 N HN 1.009 nan 8.380 nan 0.000 0.491 413 G N -1.260 107.490 108.800 -0.083 0.000 2.184 413 G HA2 -0.329 3.633 3.960 0.003 0.000 0.264 413 G HA3 -0.329 3.633 3.960 0.003 0.000 0.264 413 G C 0.404 175.282 174.900 -0.036 0.000 0.975 413 G CA 0.755 45.848 45.100 -0.012 0.000 0.642 413 G HN 0.638 nan 8.290 nan 0.000 0.536 414 S N -1.124 114.533 115.700 -0.073 0.000 3.697 414 S HA 0.437 4.909 4.470 0.003 0.000 0.184 414 S C 0.870 175.345 174.600 -0.209 0.000 1.045 414 S CA 0.543 58.681 58.200 -0.102 0.000 1.330 414 S CB 0.304 63.532 63.200 0.047 0.000 1.393 414 S HN 0.247 nan 8.310 nan 0.000 0.855 415 N N 1.263 119.807 118.700 -0.261 0.000 2.299 415 N HA 0.259 5.001 4.740 0.003 0.000 0.246 415 N C -1.243 174.069 175.510 -0.331 0.000 1.254 415 N CA 0.072 52.944 53.050 -0.297 0.000 0.879 415 N CB 1.093 39.398 38.487 -0.303 0.000 1.214 415 N HN 0.453 nan 8.380 nan 0.000 0.510 416 Q N 1.633 121.188 119.800 -0.408 0.000 2.372 416 Q HA 0.429 4.771 4.340 0.003 0.000 0.259 416 Q C -0.337 175.446 176.000 -0.361 0.000 0.993 416 Q CA -0.522 54.921 55.803 -0.601 0.000 0.854 416 Q CB 2.386 30.331 28.738 -1.320 0.000 1.231 416 Q HN 0.064 nan 8.270 nan 0.000 0.462 417 V N -1.081 118.789 119.914 -0.074 0.000 3.102 417 V HA 1.046 5.168 4.120 0.003 0.000 0.312 417 V C -1.307 174.821 176.094 0.056 0.000 1.135 417 V CA -0.818 61.398 62.300 -0.139 0.000 1.022 417 V CB 1.991 33.613 31.823 -0.335 0.000 1.056 417 V HN 0.742 nan 8.190 nan 0.000 0.436 418 A N 2.491 125.184 122.820 -0.212 0.000 2.604 418 A HA 1.031 5.353 4.320 0.003 0.000 0.295 418 A C -1.185 176.216 177.584 -0.305 0.000 1.067 418 A CA -0.280 51.550 52.037 -0.345 0.000 0.683 418 A CB 1.764 20.513 19.000 -0.417 0.000 1.281 418 A HN 2.362 nan 8.150 nan 0.000 0.407 419 F N -0.974 118.656 119.950 -0.532 0.000 2.713 419 F HA 0.854 5.382 4.527 0.003 0.000 0.311 419 F C 0.014 175.664 175.800 -0.250 0.000 1.141 419 F CA -0.422 57.434 58.000 -0.240 0.000 0.939 419 F CB 0.931 39.922 39.000 -0.014 0.000 1.325 419 F HN 1.006 nan 8.300 nan 0.000 0.453 420 G N 0.546 109.533 108.800 0.311 0.000 2.568 420 G HA2 0.678 4.640 3.960 0.003 0.000 0.313 420 G HA3 0.678 4.640 3.960 0.003 0.000 0.313 420 G C -1.480 173.623 174.900 0.340 0.000 1.227 420 G CA -1.289 44.042 45.100 0.386 0.000 0.979 420 G HN 0.599 nan 8.290 nan 0.000 0.486 421 R N 0.534 121.193 120.500 0.265 0.000 2.358 421 R HA 0.467 4.809 4.340 0.003 0.000 0.309 421 R C 0.910 177.272 176.300 0.103 0.000 1.026 421 R CA 0.115 56.335 56.100 0.200 0.000 0.909 421 R CB 0.552 30.964 30.300 0.187 0.000 1.153 421 R HN 1.168 nan 8.270 nan 0.000 0.515 422 G N 3.985 112.845 108.800 0.099 0.000 2.652 422 G HA2 -0.451 3.511 3.960 0.003 0.000 0.318 422 G HA3 -0.451 3.511 3.960 0.003 0.000 0.318 422 G C 0.335 175.265 174.900 0.050 0.000 1.295 422 G CA 0.776 45.915 45.100 0.064 0.000 0.999 422 G HN 0.821 nan 8.290 nan 0.000 0.548 423 N N -0.200 118.517 118.700 0.028 0.000 2.321 423 N HA 0.357 5.098 4.740 0.003 0.000 0.242 423 N C 1.443 176.960 175.510 0.013 0.000 1.141 423 N CA -0.220 52.841 53.050 0.018 0.000 0.864 423 N CB 0.395 38.892 38.487 0.018 0.000 1.100 423 N HN 0.458 nan 8.380 nan 0.000 0.510 424 R N -0.334 120.163 120.500 -0.005 0.000 2.369 424 R HA 0.261 4.602 4.340 0.003 0.000 0.210 424 R C 0.196 176.438 176.300 -0.096 0.000 0.881 424 R CA 0.345 56.421 56.100 -0.040 0.000 1.031 424 R CB 1.392 31.644 30.300 -0.079 0.000 1.184 424 R HN 0.270 nan 8.270 nan 0.000 0.581 425 G N 0.383 109.125 108.800 -0.097 0.000 2.673 425 G HA2 0.502 4.464 3.960 0.003 0.000 0.292 425 G HA3 0.502 4.464 3.960 0.003 0.000 0.292 425 G C -2.100 172.924 174.900 0.208 0.000 1.450 425 G CA -0.388 44.636 45.100 -0.125 0.000 0.837 425 G HN -0.005 nan 8.290 nan 0.000 0.505 426 F N 0.534 120.559 119.950 0.126 0.000 2.608 426 F HA 0.817 5.346 4.527 0.003 0.000 0.309 426 F C -1.141 174.610 175.800 -0.082 0.000 1.103 426 F CA -1.096 56.899 58.000 -0.008 0.000 0.954 426 F CB 2.086 41.022 39.000 -0.106 0.000 1.267 426 F HN 0.513 nan 8.300 nan 0.000 0.444 427 I N 5.215 125.199 120.570 -0.977 0.000 2.686 427 I HA 0.738 4.910 4.170 0.003 0.000 0.295 427 I C -1.818 173.589 176.117 -1.184 0.000 1.114 427 I CA -0.766 59.958 61.300 -0.960 0.000 1.038 427 I CB 2.044 39.463 38.000 -0.968 0.000 1.238 427 I HN 0.377 nan 8.210 nan 0.000 0.420 428 V N 6.847 126.168 119.914 -0.988 0.000 2.638 428 V HA 0.517 4.638 4.120 0.003 0.000 0.306 428 V C -1.106 174.657 176.094 -0.552 0.000 1.052 428 V CA -0.505 61.344 62.300 -0.752 0.000 0.885 428 V CB 1.750 33.004 31.823 -0.948 0.000 0.999 428 V HN 0.461 nan 8.190 nan 0.000 0.424 429 F N 2.545 122.487 119.950 -0.013 0.000 2.520 429 F HA 0.570 5.099 4.527 0.003 0.000 0.322 429 F C 0.193 176.091 175.800 0.163 0.000 1.103 429 F CA -0.635 57.404 58.000 0.066 0.000 0.926 429 F CB 1.957 40.938 39.000 -0.031 0.000 1.154 429 F HN 0.455 nan 8.300 nan 0.000 0.453 430 N N 1.997 120.876 118.700 0.299 0.000 2.564 430 N HA 0.192 4.933 4.740 0.003 0.000 0.248 430 N C -0.689 174.814 175.510 -0.012 0.000 0.986 430 N CA -0.215 52.914 53.050 0.132 0.000 0.921 430 N CB 0.438 39.036 38.487 0.186 0.000 1.136 430 N HN 0.515 nan 8.380 nan 0.000 0.509 431 N N 1.967 120.587 118.700 -0.133 0.000 2.275 431 N HA 0.165 4.907 4.740 0.003 0.000 0.236 431 N C -1.092 174.245 175.510 -0.289 0.000 1.154 431 N CA -0.155 52.789 53.050 -0.176 0.000 0.866 431 N CB 0.288 38.665 38.487 -0.183 0.000 1.093 431 N HN 0.513 nan 8.380 nan 0.000 0.515 432 D N -0.639 119.483 120.400 -0.463 0.000 2.387 432 D HA 0.172 4.814 4.640 0.003 0.000 0.255 432 D C -0.140 175.813 176.300 -0.579 0.000 1.081 432 D CA -0.216 53.325 54.000 -0.765 0.000 0.994 432 D CB 1.003 40.824 40.800 -1.632 0.000 1.127 432 D HN 0.045 nan 8.370 nan 0.000 0.513 433 D N 0.720 120.854 120.400 -0.443 0.000 2.413 433 D HA 0.140 4.782 4.640 0.003 0.000 0.237 433 D C -0.099 176.345 176.300 0.240 0.000 1.171 433 D CA 0.003 53.997 54.000 -0.010 0.000 0.839 433 D CB -0.132 40.759 40.800 0.152 0.000 0.950 433 D HN 0.319 nan 8.370 nan 0.000 0.499 434 W N -1.696 119.619 121.300 0.025 0.000 3.025 434 W HA 0.430 5.092 4.660 0.003 0.000 0.343 434 W C -0.579 175.980 176.519 0.067 0.000 1.246 434 W CA -1.076 56.293 57.345 0.040 0.000 1.178 434 W CB -0.122 29.358 29.460 0.032 0.000 1.463 434 W HN -0.437 nan 8.180 nan 0.000 0.578 435 T N 2.908 117.651 114.554 0.316 0.000 2.901 435 T HA 0.145 4.497 4.350 0.003 0.000 0.301 435 T C -1.016 173.876 174.700 0.320 0.000 1.012 435 T CA 0.189 62.429 62.100 0.235 0.000 1.135 435 T CB 0.179 69.174 68.868 0.213 0.000 0.936 435 T HN 0.323 nan 8.240 nan 0.000 0.539 436 F N 3.797 123.776 119.950 0.048 0.000 2.335 436 F HA 0.501 5.029 4.527 0.003 0.000 0.365 436 F C 0.154 175.982 175.800 0.046 0.000 1.122 436 F CA -1.462 56.566 58.000 0.048 0.000 1.151 436 F CB 0.169 39.156 39.000 -0.023 0.000 1.282 436 F HN 0.400 nan 8.300 nan 0.000 0.513 437 S N 7.364 123.274 115.700 0.350 0.000 2.756 437 S HA 0.800 5.272 4.470 0.003 0.000 0.303 437 S C -1.742 172.921 174.600 0.104 0.000 1.135 437 S CA -0.434 57.833 58.200 0.111 0.000 1.066 437 S CB 0.508 63.840 63.200 0.219 0.000 1.008 437 S HN 0.647 nan 8.310 nan 0.000 0.482 438 L N 3.846 124.947 121.223 -0.203 0.000 2.672 438 L HA 0.518 4.860 4.340 0.003 0.000 0.256 438 L C -0.672 176.110 176.870 -0.146 0.000 0.946 438 L CA 0.041 54.840 54.840 -0.069 0.000 0.889 438 L CB 2.079 44.141 42.059 0.004 0.000 1.441 438 L HN 0.569 nan 8.230 nan 0.000 0.418 439 T N 4.662 119.251 114.554 0.058 0.000 2.771 439 T HA 0.718 5.070 4.350 0.003 0.000 0.291 439 T C -0.468 174.232 174.700 0.001 0.000 0.954 439 T CA -0.055 62.089 62.100 0.072 0.000 1.045 439 T CB 0.211 69.148 68.868 0.116 0.000 0.917 439 T HN 0.398 nan 8.240 nan 0.000 0.484 440 L N 2.688 123.926 121.223 0.024 0.000 2.388 440 L HA 0.478 4.820 4.340 0.003 0.000 0.264 440 L C -0.172 176.635 176.870 -0.105 0.000 0.998 440 L CA -1.301 53.517 54.840 -0.037 0.000 0.817 440 L CB 2.265 44.313 42.059 -0.018 0.000 1.338 440 L HN 0.410 nan 8.230 nan 0.000 0.414 441 Q N 0.788 120.512 119.800 -0.126 0.000 2.286 441 Q HA 0.097 4.438 4.340 0.003 0.000 0.267 441 Q C 0.717 176.399 176.000 -0.531 0.000 1.028 441 Q CA 0.461 56.144 55.803 -0.201 0.000 0.901 441 Q CB 1.156 29.848 28.738 -0.077 0.000 1.183 441 Q HN 0.706 nan 8.270 nan 0.000 0.392 442 T N 0.307 114.457 114.554 -0.672 0.000 3.037 442 T HA 0.253 4.604 4.350 0.003 0.000 0.251 442 T C 1.312 175.691 174.700 -0.533 0.000 1.079 442 T CA 0.391 61.768 62.100 -1.205 0.000 1.067 442 T CB -0.061 68.284 68.868 -0.872 0.000 0.948 442 T HN 0.988 nan 8.240 nan 0.000 0.496 443 G N 1.369 110.009 108.800 -0.267 0.000 2.189 443 G HA2 -0.220 3.741 3.960 0.003 0.000 0.267 443 G HA3 -0.220 3.741 3.960 0.003 0.000 0.267 443 G C -0.065 174.787 174.900 -0.081 0.000 0.975 443 G CA 0.499 45.535 45.100 -0.107 0.000 0.644 443 G HN 0.647 nan 8.290 nan 0.000 0.537 444 L N 0.666 121.810 121.223 -0.131 0.000 2.360 444 L HA 0.521 4.862 4.340 0.003 0.000 0.271 444 L C -1.766 175.108 176.870 0.007 0.000 1.057 444 L CA -2.459 52.336 54.840 -0.075 0.000 0.803 444 L CB 1.198 43.120 42.059 -0.229 0.000 1.207 444 L HN -0.157 nan 8.230 nan 0.000 0.445 445 P HA 0.030 nan 4.420 nan 0.000 0.267 445 P C -0.692 176.705 177.300 0.162 0.000 1.200 445 P CA -0.269 62.894 63.100 0.104 0.000 0.772 445 P CB 0.494 32.256 31.700 0.103 0.000 0.855 446 A N 2.178 125.053 122.820 0.092 0.000 2.540 446 A HA 0.500 4.822 4.320 0.003 0.000 0.239 446 A C 0.838 178.476 177.584 0.090 0.000 1.061 446 A CA 1.234 53.326 52.037 0.092 0.000 0.758 446 A CB -0.921 18.104 19.000 0.043 0.000 0.991 446 A HN 0.763 nan 8.150 nan 0.000 0.502 447 G N 0.113 108.982 108.800 0.115 0.000 2.341 447 G HA2 0.454 4.416 3.960 0.003 0.000 0.293 447 G HA3 0.454 4.416 3.960 0.003 0.000 0.293 447 G C -0.798 174.094 174.900 -0.014 0.000 1.298 447 G CA -0.206 44.878 45.100 -0.028 0.000 0.868 447 G HN 0.914 nan 8.290 nan 0.000 0.540 448 T N 0.914 115.353 114.554 -0.191 0.000 2.767 448 T HA 0.632 4.984 4.350 0.003 0.000 0.284 448 T C -1.261 173.220 174.700 -0.366 0.000 0.973 448 T CA 0.176 62.113 62.100 -0.272 0.000 0.996 448 T CB 0.674 69.402 68.868 -0.233 0.000 0.927 448 T HN 0.363 nan 8.240 nan 0.000 0.456 449 Y N 0.647 120.770 120.300 -0.295 0.000 2.409 449 Y HA 0.391 4.942 4.550 0.003 0.000 0.343 449 Y C 0.401 176.158 175.900 -0.238 0.000 0.973 449 Y CA -1.191 56.776 58.100 -0.221 0.000 1.064 449 Y CB 1.028 39.385 38.460 -0.171 0.000 1.207 449 Y HN 0.600 nan 8.280 nan 0.000 0.452 450 c N 2.354 120.916 118.600 -0.063 0.000 2.585 450 c HA 0.118 4.690 4.570 0.003 0.000 0.406 450 c C 0.473 174.518 174.090 -0.074 0.000 1.312 450 c CA -0.698 55.578 56.329 -0.088 0.000 1.924 450 c CB -0.772 41.684 42.510 -0.090 0.000 2.578 450 c HN 0.777 nan 8.230 nan 0.000 0.580 451 D N 1.816 122.167 120.400 -0.081 0.000 2.371 451 D HA 0.148 4.789 4.640 0.003 0.000 0.256 451 D C 0.980 177.226 176.300 -0.090 0.000 1.193 451 D CA -0.261 53.689 54.000 -0.084 0.000 0.881 451 D CB 0.923 41.665 40.800 -0.096 0.000 1.143 451 D HN 0.449 nan 8.370 nan 0.000 0.473 452 V N 2.567 122.434 119.914 -0.077 0.000 3.623 452 V HA 0.021 4.142 4.120 0.003 0.000 0.271 452 V C 1.509 177.564 176.094 -0.064 0.000 1.248 452 V CA 0.210 62.489 62.300 -0.034 0.000 1.156 452 V CB -0.619 31.241 31.823 0.060 0.000 0.870 452 V HN 0.501 nan 8.190 nan 0.000 0.453 453 I N 2.440 122.905 120.570 -0.175 0.000 2.296 453 I HA -0.054 4.117 4.170 0.003 0.000 0.242 453 I C 2.844 178.840 176.117 -0.201 0.000 1.087 453 I CA 2.041 63.165 61.300 -0.293 0.000 1.393 453 I CB -1.401 36.183 38.000 -0.694 0.000 1.093 453 I HN 0.587 nan 8.210 nan 0.000 0.421 454 S N -0.236 115.357 115.700 -0.179 0.000 2.461 454 S HA 0.225 4.696 4.470 0.003 0.000 0.228 454 S C 1.084 175.642 174.600 -0.070 0.000 1.005 454 S CA 0.516 58.645 58.200 -0.119 0.000 0.942 454 S CB -0.202 62.932 63.200 -0.109 0.000 0.776 454 S HN 0.481 nan 8.310 nan 0.000 0.514 455 G N -0.305 108.459 108.800 -0.060 0.000 2.664 455 G HA2 0.531 4.493 3.960 0.003 0.000 0.303 455 G HA3 0.531 4.493 3.960 0.003 0.000 0.303 455 G C -2.317 172.572 174.900 -0.019 0.000 1.243 455 G CA -0.637 44.444 45.100 -0.033 0.000 0.826 455 G HN 0.199 nan 8.290 nan 0.000 0.498 456 D N -0.181 120.211 120.400 -0.013 0.000 2.581 456 D HA 0.321 4.963 4.640 0.003 0.000 0.232 456 D C -0.909 175.379 176.300 -0.019 0.000 1.143 456 D CA -0.572 53.426 54.000 -0.003 0.000 0.881 456 D CB 2.926 43.736 40.800 0.017 0.000 1.500 456 D HN 0.375 nan 8.370 nan 0.000 0.458 457 K N 1.764 122.151 120.400 -0.021 0.000 2.297 457 K HA 0.322 4.643 4.320 0.003 0.000 0.286 457 K C -0.698 175.893 176.600 -0.016 0.000 1.053 457 K CA -0.256 56.012 56.287 -0.031 0.000 0.940 457 K CB 0.445 32.920 32.500 -0.041 0.000 1.019 457 K HN 0.337 nan 8.250 nan 0.000 0.475 458 I N 4.743 125.301 120.570 -0.019 0.000 2.448 458 I HA 0.105 4.276 4.170 0.003 0.000 0.281 458 I C -0.647 175.459 176.117 -0.018 0.000 1.027 458 I CA -1.118 60.175 61.300 -0.012 0.000 1.111 458 I CB 1.099 39.096 38.000 -0.005 0.000 1.236 458 I HN 0.734 nan 8.210 nan 0.000 0.452 459 N N 5.752 124.442 118.700 -0.018 0.000 1.982 459 N HA -0.232 4.509 4.740 0.003 0.000 0.354 459 N C 1.230 176.724 175.510 -0.028 0.000 1.170 459 N CA 1.417 54.453 53.050 -0.023 0.000 0.800 459 N CB -0.286 38.191 38.487 -0.017 0.000 1.027 459 N HN 1.126 nan 8.380 nan 0.000 0.549 460 G N 0.600 109.377 108.800 -0.038 0.000 2.241 460 G HA2 -0.315 3.647 3.960 0.003 0.000 0.244 460 G HA3 -0.315 3.647 3.960 0.003 0.000 0.244 460 G C 0.135 175.010 174.900 -0.042 0.000 0.998 460 G CA 0.542 45.618 45.100 -0.041 0.000 0.621 460 G HN 0.781 nan 8.290 nan 0.000 0.519 461 N N -1.735 116.941 118.700 -0.040 0.000 2.902 461 N HA 0.699 5.440 4.740 0.003 0.000 0.268 461 N C -0.825 174.658 175.510 -0.046 0.000 1.450 461 N CA 0.018 53.043 53.050 -0.041 0.000 0.819 461 N CB 1.672 40.144 38.487 -0.026 0.000 1.540 461 N HN 0.296 nan 8.380 nan 0.000 0.545 462 c N -0.021 118.551 118.600 -0.047 0.000 2.493 462 c HA 0.469 5.041 4.570 0.003 0.000 0.326 462 c C 1.622 175.692 174.090 -0.034 0.000 1.200 462 c CA -0.537 55.762 56.329 -0.049 0.000 1.739 462 c CB 1.008 43.475 42.510 -0.070 0.000 2.300 462 c HN 0.898 nan 8.230 nan 0.000 0.500 463 T N -1.367 113.170 114.554 -0.029 0.000 3.081 463 T HA 0.327 4.679 4.350 0.003 0.000 0.250 463 T C 0.784 175.468 174.700 -0.027 0.000 1.100 463 T CA 0.668 62.755 62.100 -0.021 0.000 1.038 463 T CB 0.125 68.986 68.868 -0.012 0.000 0.962 463 T HN 0.898 nan 8.240 nan 0.000 0.516 464 G N 0.943 109.720 108.800 -0.038 0.000 3.264 464 G HA2 0.658 4.619 3.960 0.003 0.000 0.168 464 G HA3 0.658 4.619 3.960 0.003 0.000 0.168 464 G C -0.684 174.186 174.900 -0.050 0.000 1.145 464 G CA -1.255 43.818 45.100 -0.045 0.000 0.855 464 G HN 0.393 nan 8.290 nan 0.000 0.629 465 I N 1.090 121.623 120.570 -0.062 0.000 2.754 465 I HA 0.161 4.333 4.170 0.003 0.000 0.285 465 I C 0.210 176.269 176.117 -0.096 0.000 1.166 465 I CA 0.527 61.788 61.300 -0.065 0.000 1.417 465 I CB 0.783 38.742 38.000 -0.069 0.000 1.382 465 I HN 0.110 nan 8.210 nan 0.000 0.588 466 K N 6.202 126.530 120.400 -0.120 0.000 2.221 466 K HA 0.581 4.903 4.320 0.003 0.000 0.258 466 K C -1.087 175.296 176.600 -0.361 0.000 0.944 466 K CA -0.817 55.315 56.287 -0.257 0.000 0.823 466 K CB 2.135 34.447 32.500 -0.314 0.000 1.113 466 K HN 0.321 nan 8.250 nan 0.000 0.431 467 I N 3.078 123.399 120.570 -0.416 0.000 2.441 467 I HA 0.265 4.436 4.170 0.003 0.000 0.295 467 I C -0.703 175.125 176.117 -0.481 0.000 0.994 467 I CA -0.864 60.194 61.300 -0.403 0.000 1.144 467 I CB 1.044 38.851 38.000 -0.322 0.000 1.314 467 I HN 0.523 nan 8.210 nan 0.000 0.445 468 Y N 4.723 124.946 120.300 -0.129 0.000 2.402 468 Y HA 0.397 4.949 4.550 0.003 0.000 0.332 468 Y C 0.219 176.074 175.900 -0.074 0.000 0.960 468 Y CA -0.817 57.247 58.100 -0.061 0.000 1.228 468 Y CB 1.438 39.855 38.460 -0.072 0.000 1.120 468 Y HN 0.169 nan 8.280 nan 0.000 0.491 469 V N 4.337 124.312 119.914 0.102 0.000 2.385 469 V HA 0.261 4.382 4.120 0.003 0.000 0.269 469 V C 0.245 176.381 176.094 0.069 0.000 1.043 469 V CA -0.632 61.697 62.300 0.047 0.000 0.906 469 V CB 0.569 32.428 31.823 0.059 0.000 0.995 469 V HN 0.879 nan 8.190 nan 0.000 0.467 470 S N 3.148 118.864 115.700 0.027 0.000 2.671 470 S HA 0.248 4.720 4.470 0.003 0.000 0.272 470 S C 0.852 175.459 174.600 0.012 0.000 1.174 470 S CA -0.715 57.498 58.200 0.022 0.000 1.004 470 S CB 0.761 63.963 63.200 0.004 0.000 1.077 470 S HN 0.691 nan 8.310 nan 0.000 0.553 471 D N 1.365 121.769 120.400 0.007 0.000 2.221 471 D HA -0.117 4.525 4.640 0.003 0.000 0.204 471 D C 0.808 177.107 176.300 -0.001 0.000 0.982 471 D CA 1.423 55.426 54.000 0.005 0.000 0.857 471 D CB -0.312 40.489 40.800 0.002 0.000 0.934 471 D HN 0.772 nan 8.370 nan 0.000 0.475 472 D N -0.952 119.444 120.400 -0.007 0.000 2.325 472 D HA 0.114 4.756 4.640 0.003 0.000 0.225 472 D C 1.470 177.754 176.300 -0.028 0.000 1.096 472 D CA 0.492 54.485 54.000 -0.012 0.000 0.844 472 D CB 0.062 40.856 40.800 -0.010 0.000 0.925 472 D HN 0.185 nan 8.370 nan 0.000 0.513 473 G N 0.234 109.013 108.800 -0.035 0.000 2.179 473 G HA2 -0.307 3.654 3.960 0.003 0.000 0.260 473 G HA3 -0.307 3.654 3.960 0.003 0.000 0.260 473 G C 0.171 175.002 174.900 -0.115 0.000 0.977 473 G CA 0.140 45.196 45.100 -0.073 0.000 0.641 473 G HN 0.457 nan 8.290 nan 0.000 0.533 474 K N 0.560 120.914 120.400 -0.077 0.000 2.174 474 K HA 0.716 5.038 4.320 0.003 0.000 0.275 474 K C 0.165 176.722 176.600 -0.072 0.000 1.015 474 K CA 0.306 56.547 56.287 -0.077 0.000 0.933 474 K CB 1.621 34.098 32.500 -0.038 0.000 1.025 474 K HN 0.688 nan 8.250 nan 0.000 0.463 475 A N 1.888 124.662 122.820 -0.077 0.000 2.549 475 A HA 0.301 4.623 4.320 0.003 0.000 0.297 475 A C -1.759 175.708 177.584 -0.195 0.000 1.061 475 A CA -0.717 51.219 52.037 -0.168 0.000 0.690 475 A CB 0.963 19.758 19.000 -0.341 0.000 1.287 475 A HN 0.847 nan 8.150 nan 0.000 0.402 476 H N 0.370 119.249 119.070 -0.319 0.000 2.548 476 H HA 0.666 5.223 4.556 0.003 0.000 0.331 476 H C -1.542 173.479 175.328 -0.512 0.000 1.093 476 H CA 0.155 56.050 56.048 -0.255 0.000 1.367 476 H CB 0.358 30.034 29.762 -0.143 0.000 1.455 476 H HN 0.410 nan 8.280 nan 0.000 0.519 477 F N 2.387 121.888 119.950 -0.749 0.000 2.529 477 F HA 0.339 4.868 4.527 0.003 0.000 0.320 477 F C -0.165 175.238 175.800 -0.663 0.000 1.118 477 F CA -0.695 56.966 58.000 -0.565 0.000 0.915 477 F CB 2.132 40.800 39.000 -0.553 0.000 1.161 477 F HN 0.429 nan 8.300 nan 0.000 0.445 478 S N 4.764 120.361 115.700 -0.172 0.000 2.774 478 S HA 0.724 5.196 4.470 0.003 0.000 0.297 478 S C -1.067 173.525 174.600 -0.013 0.000 1.143 478 S CA -0.357 57.805 58.200 -0.063 0.000 1.090 478 S CB 0.122 63.372 63.200 0.083 0.000 1.019 478 S HN 0.520 nan 8.310 nan 0.000 0.482 479 I N 3.792 124.366 120.570 0.007 0.000 2.411 479 I HA 0.310 4.481 4.170 0.003 0.000 0.284 479 I C 0.378 176.550 176.117 0.091 0.000 1.012 479 I CA -0.551 60.776 61.300 0.044 0.000 1.119 479 I CB 1.892 39.918 38.000 0.042 0.000 1.261 479 I HN 0.562 nan 8.210 nan 0.000 0.448 480 S N 4.747 120.489 115.700 0.069 0.000 2.572 480 S HA 0.037 4.509 4.470 0.003 0.000 0.279 480 S C 1.499 176.132 174.600 0.055 0.000 1.341 480 S CA -0.443 57.800 58.200 0.073 0.000 1.043 480 S CB 0.530 63.766 63.200 0.060 0.000 0.887 480 S HN 0.765 nan 8.310 nan 0.000 0.516 481 N N 3.158 121.885 118.700 0.044 0.000 2.453 481 N HA -0.073 4.668 4.740 0.003 0.000 0.183 481 N C 1.003 176.528 175.510 0.024 0.000 1.041 481 N CA 0.783 53.839 53.050 0.009 0.000 0.900 481 N CB -0.417 38.061 38.487 -0.015 0.000 0.961 481 N HN 0.415 nan 8.380 nan 0.000 0.443 482 S N -0.042 115.680 115.700 0.038 0.000 2.593 482 S HA 0.289 4.761 4.470 0.003 0.000 0.217 482 S C 0.831 175.450 174.600 0.032 0.000 0.966 482 S CA -0.225 57.996 58.200 0.035 0.000 0.914 482 S CB -0.103 63.120 63.200 0.037 0.000 0.776 482 S HN 0.628 nan 8.310 nan 0.000 0.523 483 A N 1.427 124.267 122.820 0.034 0.000 2.511 483 A HA 0.141 4.463 4.320 0.003 0.000 0.242 483 A C 1.107 178.712 177.584 0.035 0.000 1.069 483 A CA -0.096 51.958 52.037 0.029 0.000 0.763 483 A CB 0.122 19.139 19.000 0.028 0.000 1.001 483 A HN 0.434 nan 8.150 nan 0.000 0.498 484 E N 0.858 121.071 120.200 0.022 0.000 2.106 484 E HA -0.122 4.230 4.350 0.003 0.000 0.192 484 E C -0.425 176.208 176.600 0.055 0.000 0.984 484 E CA 1.084 57.501 56.400 0.028 0.000 0.806 484 E CB 0.173 29.876 29.700 0.005 0.000 0.750 484 E HN 0.729 nan 8.360 nan 0.000 0.458 485 D N 0.641 121.060 120.400 0.033 0.000 2.462 485 D HA 0.109 4.751 4.640 0.003 0.000 0.249 485 D C -2.246 174.090 176.300 0.061 0.000 1.117 485 D CA -1.421 52.615 54.000 0.061 0.000 0.900 485 D CB 1.460 42.194 40.800 -0.112 0.000 1.039 485 D HN 0.120 nan 8.370 nan 0.000 0.516 486 P HA 0.131 nan 4.420 nan 0.000 0.235 486 P C -0.816 176.644 177.300 0.268 0.000 1.725 486 P CA -0.272 62.929 63.100 0.168 0.000 0.894 486 P CB -0.757 31.028 31.700 0.141 0.000 1.704 487 F N -1.333 118.556 119.950 -0.101 0.000 2.668 487 F HA 0.694 5.223 4.527 0.003 0.000 0.309 487 F C -1.633 173.992 175.800 -0.292 0.000 1.117 487 F CA -2.140 55.683 58.000 -0.296 0.000 0.951 487 F CB 0.879 39.556 39.000 -0.538 0.000 1.323 487 F HN -0.304 nan 8.300 nan 0.000 0.451 488 I N 1.978 122.320 120.570 -0.380 0.000 2.647 488 I HA 0.796 4.968 4.170 0.003 0.000 0.295 488 I C -0.971 174.949 176.117 -0.327 0.000 1.078 488 I CA -1.171 59.935 61.300 -0.324 0.000 1.048 488 I CB 2.182 40.122 38.000 -0.100 0.000 1.239 488 I HN 1.040 nan 8.210 nan 0.000 0.421 489 A N 7.141 129.827 122.820 -0.225 0.000 2.398 489 A HA 0.909 5.231 4.320 0.003 0.000 0.301 489 A C -0.979 176.637 177.584 0.053 0.000 1.041 489 A CA -0.471 51.490 52.037 -0.127 0.000 0.711 489 A CB 1.393 20.251 19.000 -0.236 0.000 1.240 489 A HN 0.706 nan 8.150 nan 0.000 0.420 490 I N -0.039 120.631 120.570 0.165 0.000 2.828 490 I HA 0.950 5.122 4.170 0.003 0.000 0.302 490 I C -0.645 175.539 176.117 0.112 0.000 1.101 490 I CA -0.954 60.376 61.300 0.050 0.000 1.031 490 I CB 2.432 40.397 38.000 -0.059 0.000 1.231 490 I HN 0.942 nan 8.210 nan 0.000 0.427 491 H N 2.580 121.724 119.070 0.122 0.000 2.960 491 H HA 0.730 5.288 4.556 0.003 0.000 0.323 491 H C 0.407 175.829 175.328 0.156 0.000 1.326 491 H CA -0.401 55.642 56.048 -0.008 0.000 1.124 491 H CB 1.069 30.675 29.762 -0.260 0.000 1.853 491 H HN 0.664 nan 8.280 nan 0.000 0.536 492 A N 0.165 123.159 122.820 0.291 0.000 1.958 492 A HA -0.244 4.078 4.320 0.003 0.000 0.221 492 A C 1.597 179.295 177.584 0.191 0.000 1.178 492 A CA 2.190 54.365 52.037 0.230 0.000 0.642 492 A CB -0.911 18.151 19.000 0.104 0.000 0.816 492 A HN 0.815 nan 8.150 nan 0.000 0.453 493 E N -0.485 119.923 120.200 0.346 0.000 2.489 493 E HA 0.002 4.354 4.350 0.003 0.000 0.193 493 E C 1.519 178.187 176.600 0.112 0.000 1.057 493 E CA 0.534 57.065 56.400 0.218 0.000 0.866 493 E CB 0.072 29.892 29.700 0.200 0.000 0.916 493 E HN 0.754 nan 8.360 nan 0.000 0.500 494 S N -0.026 115.631 115.700 -0.072 0.000 2.540 494 S HA 0.107 4.579 4.470 0.003 0.000 0.218 494 S C 0.639 175.152 174.600 -0.145 0.000 0.977 494 S CA -0.436 57.653 58.200 -0.184 0.000 0.918 494 S CB 0.145 63.089 63.200 -0.427 0.000 0.806 494 S HN -0.046 nan 8.310 nan 0.000 0.496 495 K N 1.830 122.102 120.400 -0.214 0.000 2.368 495 K HA 0.278 4.600 4.320 0.003 0.000 0.282 495 K C -0.074 176.329 176.600 -0.329 0.000 1.035 495 K CA -0.325 55.623 56.287 -0.566 0.000 0.973 495 K CB 0.377 32.435 32.500 -0.736 0.000 0.957 495 K HN 0.355 nan 8.250 nan 0.000 0.474 496 L N 0.000 121.028 121.223 -0.324 0.000 2.949 496 L HA 0.000 4.342 4.340 0.003 0.000 0.249 496 L CA 0.000 54.722 54.840 -0.197 0.000 0.813 496 L CB 0.000 41.962 42.059 -0.162 0.000 0.961 496 L HN 0.000 nan 8.230 nan 0.000 0.502