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 1xv8_1_A DATA FIRST_RESID 2 DATA SEQUENCE YSSNTQQGRT SIVHLFEWRW VDIALEcERY LAPKGFGGVQ VSPPNENVAI DATA SEQUENCE HNPFRPWWER 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 0.000 175.978 175.900 0.130 0.000 1.272 2 Y CA 0.000 58.213 58.100 0.189 0.000 1.940 2 Y CB 0.000 38.511 38.460 0.084 0.000 1.050 3 S N 1.674 117.467 115.700 0.154 0.000 2.528 3 S HA 0.212 4.683 4.470 0.002 0.000 0.277 3 S C 1.290 175.676 174.600 -0.357 0.000 1.297 3 S CA 0.323 58.492 58.200 -0.052 0.000 1.052 3 S CB 1.268 64.480 63.200 0.019 0.000 0.917 3 S HN 0.437 nan 8.310 nan 0.000 0.492 4 S N 2.888 118.151 115.700 -0.729 0.000 2.447 4 S HA -0.117 4.354 4.470 0.002 0.000 0.233 4 S C 0.830 175.268 174.600 -0.271 0.000 1.006 4 S CA 0.662 58.135 58.200 -1.211 0.000 0.957 4 S CB -0.393 62.290 63.200 -0.862 0.000 0.773 4 S HN 0.785 nan 8.310 nan 0.000 0.507 5 N N 1.250 119.916 118.700 -0.056 0.000 2.909 5 N HA -0.153 4.588 4.740 0.002 0.000 0.242 5 N C 0.381 176.034 175.510 0.239 0.000 0.975 5 N CA 1.414 54.565 53.050 0.168 0.000 0.921 5 N CB -2.534 36.083 38.487 0.217 0.000 1.112 5 N HN 0.890 nan 8.380 nan 0.000 0.581 6 T N -1.564 113.083 114.554 0.155 0.000 2.589 6 T HA 0.100 4.452 4.350 0.002 0.000 0.342 6 T C 0.427 175.187 174.700 0.100 0.000 1.044 6 T CA 0.118 62.316 62.100 0.164 0.000 1.020 6 T CB 1.208 70.168 68.868 0.155 0.000 1.070 6 T HN 0.270 nan 8.240 nan 0.000 0.524 7 Q N 0.238 120.075 119.800 0.061 0.000 2.290 7 Q HA 0.204 4.545 4.340 0.002 0.000 0.269 7 Q C -1.325 174.681 176.000 0.010 0.000 1.016 7 Q CA -0.665 55.151 55.803 0.022 0.000 0.754 7 Q CB 0.711 29.443 28.738 -0.010 0.000 1.247 7 Q HN 0.669 nan 8.270 nan 0.000 0.451 8 Q N 1.977 121.779 119.800 0.003 0.000 2.401 8 Q HA -0.241 4.100 4.340 0.002 0.000 0.355 8 Q C 0.559 176.547 176.000 -0.019 0.000 1.355 8 Q CA 1.422 57.219 55.803 -0.009 0.000 0.971 8 Q CB -1.685 27.046 28.738 -0.012 0.000 1.102 8 Q HN 1.223 nan 8.270 nan 0.000 0.309 9 G N 1.689 110.474 108.800 -0.025 0.000 2.396 9 G HA2 -0.400 3.561 3.960 0.002 0.000 0.242 9 G HA3 -0.400 3.561 3.960 0.002 0.000 0.242 9 G C 0.205 175.069 174.900 -0.060 0.000 1.069 9 G CA 0.366 45.438 45.100 -0.047 0.000 0.633 9 G HN 0.506 nan 8.290 nan 0.000 0.517 10 R N 1.704 122.176 120.500 -0.046 0.000 2.638 10 R HA 0.202 4.543 4.340 0.002 0.000 0.351 10 R C 1.595 177.854 176.300 -0.068 0.000 0.871 10 R CA 1.092 57.160 56.100 -0.052 0.000 1.091 10 R CB -0.142 30.156 30.300 -0.003 0.000 0.900 10 R HN 0.632 nan 8.270 nan 0.000 0.405 11 T N -2.240 112.221 114.554 -0.155 0.000 3.022 11 T HA 0.046 4.397 4.350 0.002 0.000 0.250 11 T C 0.765 175.151 174.700 -0.523 0.000 1.060 11 T CA -0.174 61.753 62.100 -0.289 0.000 1.013 11 T CB 0.560 69.275 68.868 -0.255 0.000 0.982 11 T HN 0.316 nan 8.240 nan 0.000 0.508 12 S N 0.901 116.408 115.700 -0.320 0.000 2.549 12 S HA 0.738 5.210 4.470 0.002 0.000 0.280 12 S C -1.035 173.577 174.600 0.020 0.000 1.109 12 S CA -1.110 56.915 58.200 -0.291 0.000 0.905 12 S CB 1.274 64.325 63.200 -0.249 0.000 1.081 12 S HN 0.562 nan 8.310 nan 0.000 0.477 13 I N 1.786 122.452 120.570 0.160 0.000 2.509 13 I HA 0.825 4.996 4.170 0.002 0.000 0.293 13 I C -0.817 175.449 176.117 0.250 0.000 1.020 13 I CA -0.897 60.573 61.300 0.284 0.000 1.088 13 I CB 1.729 39.919 38.000 0.318 0.000 1.267 13 I HN 0.434 nan 8.210 nan 0.000 0.430 14 V N 6.171 126.243 119.914 0.263 0.000 2.612 14 V HA 0.352 4.473 4.120 0.002 0.000 0.301 14 V C -0.635 175.533 176.094 0.123 0.000 1.046 14 V CA -0.301 62.097 62.300 0.163 0.000 0.946 14 V CB 1.492 33.304 31.823 -0.017 0.000 1.003 14 V HN 0.922 nan 8.190 nan 0.000 0.459 15 H N 6.877 125.947 119.070 0.001 0.000 2.685 15 H HA 0.361 4.918 4.556 0.002 0.000 0.286 15 H C -0.577 174.708 175.328 -0.072 0.000 1.102 15 H CA -0.827 55.236 56.048 0.025 0.000 1.254 15 H CB 0.935 30.751 29.762 0.090 0.000 1.397 15 H HN 0.614 nan 8.280 nan 0.000 0.473 16 L N 7.227 128.253 121.223 -0.328 0.000 2.391 16 L HA 0.039 4.381 4.340 0.002 0.000 0.249 16 L C 0.113 176.748 176.870 -0.392 0.000 1.308 16 L CA -0.496 53.835 54.840 -0.849 0.000 1.209 16 L CB -0.811 40.453 42.059 -1.324 0.000 1.401 16 L HN 0.524 nan 8.230 nan 0.000 0.416 17 F N 3.985 123.601 119.950 -0.557 0.000 2.580 17 F HA -0.108 4.420 4.527 0.002 0.000 0.398 17 F C 1.488 177.556 175.800 0.448 0.000 1.023 17 F CA 0.484 58.341 58.000 -0.237 0.000 1.188 17 F CB -0.078 38.825 39.000 -0.161 0.000 1.005 17 F HN 0.512 nan 8.300 nan 0.000 0.546 18 E N 2.470 122.708 120.200 0.063 0.000 3.547 18 E HA -0.313 4.038 4.350 0.002 0.000 0.300 18 E C -0.217 176.517 176.600 0.224 0.000 0.857 18 E CA 1.104 57.501 56.400 -0.005 0.000 1.039 18 E CB -1.403 28.095 29.700 -0.337 0.000 1.524 18 E HN 0.642 nan 8.360 nan 0.000 0.457 19 W N 1.356 122.610 121.300 -0.077 0.000 2.089 19 W HA 0.153 4.814 4.660 0.002 0.000 0.355 19 W C 1.601 177.953 176.519 -0.279 0.000 1.305 19 W CA 0.160 57.334 57.345 -0.285 0.000 1.281 19 W CB 0.211 29.492 29.460 -0.298 0.000 1.183 19 W HN -0.115 nan 8.180 nan 0.000 0.604 20 R N 1.064 121.494 120.500 -0.116 0.000 2.486 20 R HA 0.147 4.488 4.340 0.002 0.000 0.286 20 R C 1.059 177.384 176.300 0.043 0.000 0.999 20 R CA -0.634 55.304 56.100 -0.269 0.000 0.993 20 R CB 0.722 30.888 30.300 -0.224 0.000 1.084 20 R HN 0.693 nan 8.270 nan 0.000 0.487 21 W N 0.658 122.012 121.300 0.089 0.000 2.317 21 W HA -0.275 4.386 4.660 0.002 0.000 0.318 21 W C 1.980 178.513 176.519 0.024 0.000 1.227 21 W CA 0.105 57.490 57.345 0.067 0.000 1.269 21 W CB -0.484 29.032 29.460 0.093 0.000 1.155 21 W HN 0.401 nan 8.180 nan 0.000 0.484 22 V N 1.203 121.259 119.914 0.236 0.000 2.380 22 V HA -0.313 3.808 4.120 0.002 0.000 0.251 22 V C 1.757 177.901 176.094 0.084 0.000 1.063 22 V CA 2.314 64.686 62.300 0.120 0.000 1.055 22 V CB -0.571 31.288 31.823 0.059 0.000 0.657 22 V HN 0.168 nan 8.190 nan 0.000 0.455 23 D N -0.692 119.750 120.400 0.071 0.000 2.194 23 D HA -0.009 4.632 4.640 0.002 0.000 0.204 23 D C 1.997 178.421 176.300 0.206 0.000 0.964 23 D CA 1.276 55.303 54.000 0.046 0.000 0.846 23 D CB 0.105 40.815 40.800 -0.151 0.000 0.962 23 D HN 0.478 nan 8.370 nan 0.000 0.490 24 I N 1.192 121.920 120.570 0.264 0.000 2.500 24 I HA -0.134 4.037 4.170 0.002 0.000 0.252 24 I C 2.552 178.723 176.117 0.090 0.000 1.142 24 I CA 0.278 61.702 61.300 0.206 0.000 1.451 24 I CB -0.133 37.983 38.000 0.193 0.000 1.093 24 I HN -0.127 nan 8.210 nan 0.000 0.430 25 A N 1.859 124.726 122.820 0.079 0.000 1.849 25 A HA -0.206 4.115 4.320 0.002 0.000 0.217 25 A C 2.283 179.887 177.584 0.033 0.000 1.202 25 A CA 1.630 53.679 52.037 0.020 0.000 0.629 25 A CB -1.057 17.957 19.000 0.024 0.000 0.834 25 A HN 0.318 nan 8.150 nan 0.000 0.447 26 L N -1.144 120.112 121.223 0.054 0.000 1.963 26 L HA -0.288 4.053 4.340 0.002 0.000 0.220 26 L C 2.709 179.629 176.870 0.083 0.000 1.076 26 L CA 2.056 56.931 54.840 0.057 0.000 0.772 26 L CB -0.784 41.304 42.059 0.050 0.000 0.892 26 L HN 0.485 nan 8.230 nan 0.000 0.435 27 E N -0.246 120.030 120.200 0.127 0.000 2.136 27 E HA -0.268 4.083 4.350 0.002 0.000 0.202 27 E C 2.191 178.859 176.600 0.113 0.000 1.019 27 E CA 2.032 58.533 56.400 0.167 0.000 0.819 27 E CB -0.497 29.343 29.700 0.234 0.000 0.739 27 E HN 0.488 nan 8.360 nan 0.000 0.458 28 c N 0.463 119.090 118.600 0.046 0.000 2.418 28 c HA -0.162 4.409 4.570 0.002 0.000 0.280 28 c C 2.381 176.493 174.090 0.036 0.000 1.223 28 c CA 1.361 57.695 56.329 0.010 0.000 1.736 28 c CB -1.135 41.355 42.510 -0.033 0.000 2.056 28 c HN 0.585 nan 8.230 nan 0.000 0.459 29 E N 0.751 120.971 120.200 0.034 0.000 2.058 29 E HA -0.247 4.104 4.350 0.002 0.000 0.194 29 E C 2.160 178.799 176.600 0.066 0.000 0.997 29 E CA 1.431 57.854 56.400 0.038 0.000 0.801 29 E CB -0.460 29.258 29.700 0.029 0.000 0.746 29 E HN 0.746 nan 8.360 nan 0.000 0.450 30 R N -0.960 119.597 120.500 0.096 0.000 2.240 30 R HA -0.024 4.317 4.340 0.002 0.000 0.203 30 R C 1.212 177.642 176.300 0.217 0.000 1.011 30 R CA 1.011 57.187 56.100 0.127 0.000 1.007 30 R CB 0.024 30.392 30.300 0.113 0.000 0.911 30 R HN 0.245 nan 8.270 nan 0.000 0.468 31 Y N -0.056 120.271 120.300 0.045 0.000 3.324 31 Y HA 0.228 4.779 4.550 0.002 0.000 0.187 31 Y C 1.708 177.651 175.900 0.070 0.000 0.920 31 Y CA -0.332 57.803 58.100 0.059 0.000 1.710 31 Y CB -0.059 38.430 38.460 0.049 0.000 1.461 31 Y HN -0.157 nan 8.280 nan 0.000 0.360 32 L N 0.955 122.196 121.223 0.030 0.000 2.011 32 L HA -0.367 3.974 4.340 0.002 0.000 0.225 32 L C 2.588 179.493 176.870 0.057 0.000 1.084 32 L CA 2.135 56.934 54.840 -0.067 0.000 0.791 32 L CB -1.105 40.918 42.059 -0.061 0.000 0.898 32 L HN 0.463 nan 8.230 nan 0.000 0.440 33 A N 0.149 122.989 122.820 0.034 0.000 1.845 33 A HA -0.114 4.208 4.320 0.002 0.000 0.215 33 A C 0.139 177.734 177.584 0.018 0.000 1.195 33 A CA 1.892 53.948 52.037 0.032 0.000 0.616 33 A CB -1.957 17.053 19.000 0.017 0.000 0.832 33 A HN 0.383 nan 8.150 nan 0.000 0.443 34 P HA -0.117 nan 4.420 nan 0.000 0.222 34 P C 0.441 177.722 177.300 -0.032 0.000 1.147 34 P CA 1.018 64.115 63.100 -0.005 0.000 0.790 34 P CB -0.032 31.676 31.700 0.013 0.000 0.780 35 K N -0.376 119.976 120.400 -0.080 0.000 2.500 35 K HA 0.227 4.548 4.320 0.002 0.000 0.206 35 K C 1.157 177.758 176.600 0.002 0.000 1.034 35 K CA 0.259 56.496 56.287 -0.084 0.000 1.179 35 K CB -0.653 31.634 32.500 -0.356 0.000 0.884 35 K HN 0.186 nan 8.250 nan 0.000 0.493 36 G N 1.556 110.360 108.800 0.005 0.000 2.187 36 G HA2 -0.292 3.669 3.960 0.002 0.000 0.261 36 G HA3 -0.292 3.669 3.960 0.002 0.000 0.261 36 G C 0.002 174.861 174.900 -0.069 0.000 1.000 36 G CA -0.029 45.045 45.100 -0.043 0.000 0.718 36 G HN 0.252 nan 8.290 nan 0.000 0.519 37 F N 0.341 120.258 119.950 -0.056 0.000 2.471 37 F HA 0.473 5.001 4.527 0.002 0.000 0.353 37 F C 1.850 177.656 175.800 0.010 0.000 1.113 37 F CA 0.937 58.927 58.000 -0.017 0.000 1.262 37 F CB 1.100 40.093 39.000 -0.011 0.000 1.146 37 F HN -0.003 nan 8.300 nan 0.000 0.578 38 G N 1.458 110.366 108.800 0.179 0.000 2.404 38 G HA2 0.382 4.343 3.960 0.002 0.000 0.213 38 G HA3 0.382 4.343 3.960 0.002 0.000 0.213 38 G C 0.498 175.551 174.900 0.255 0.000 1.189 38 G CA 0.712 45.924 45.100 0.187 0.000 0.796 38 G HN 0.984 nan 8.290 nan 0.000 0.532 39 G N -2.023 106.981 108.800 0.340 0.000 2.663 39 G HA2 0.481 4.443 3.960 0.002 0.000 0.299 39 G HA3 0.481 4.443 3.960 0.002 0.000 0.299 39 G C -2.135 172.945 174.900 0.300 0.000 1.372 39 G CA -0.283 45.027 45.100 0.351 0.000 0.781 39 G HN 0.457 nan 8.290 nan 0.000 0.491 40 V N 0.420 120.472 119.914 0.230 0.000 2.531 40 V HA 0.476 4.597 4.120 0.002 0.000 0.301 40 V C -0.130 176.128 176.094 0.274 0.000 1.034 40 V CA -0.641 61.753 62.300 0.157 0.000 0.865 40 V CB 1.570 33.385 31.823 -0.013 0.000 0.995 40 V HN 0.784 nan 8.190 nan 0.000 0.424 41 Q N 3.785 123.774 119.800 0.316 0.000 2.361 41 Q HA 0.468 4.809 4.340 0.002 0.000 0.250 41 Q C -0.336 175.905 176.000 0.401 0.000 1.023 41 Q CA -0.427 55.591 55.803 0.359 0.000 0.915 41 Q CB 1.390 30.289 28.738 0.270 0.000 1.238 41 Q HN 0.814 nan 8.270 nan 0.000 0.451 42 V N 1.285 121.394 119.914 0.325 0.000 3.083 42 V HA 0.469 4.590 4.120 0.002 0.000 0.306 42 V C 0.281 176.650 176.094 0.460 0.000 1.077 42 V CA -0.787 61.758 62.300 0.408 0.000 1.073 42 V CB 1.573 33.589 31.823 0.321 0.000 1.081 42 V HN 0.651 nan 8.190 nan 0.000 0.474 43 S N 2.264 118.291 115.700 0.545 0.000 2.617 43 S HA 0.422 4.893 4.470 0.002 0.000 0.269 43 S C -2.420 172.378 174.600 0.331 0.000 1.292 43 S CA -0.764 57.684 58.200 0.414 0.000 1.010 43 S CB 0.727 64.121 63.200 0.322 0.000 0.944 43 S HN 0.833 nan 8.310 nan 0.000 0.536 44 P HA -0.036 nan 4.420 nan 0.000 0.245 44 P C -1.912 175.473 177.300 0.142 0.000 1.123 44 P CA -0.399 62.737 63.100 0.059 0.000 0.853 44 P CB -0.039 31.548 31.700 -0.188 0.000 0.786 45 P HA -0.093 nan 4.420 nan 0.000 0.242 45 P C -0.238 177.082 177.300 0.034 0.000 1.197 45 P CA 0.633 63.833 63.100 0.166 0.000 0.765 45 P CB 0.175 31.701 31.700 -0.289 0.000 0.936 46 N N 0.448 119.155 118.700 0.012 0.000 2.508 46 N HA 0.086 4.827 4.740 0.002 0.000 0.285 46 N C -0.206 175.237 175.510 -0.111 0.000 1.144 46 N CA -0.580 52.414 53.050 -0.092 0.000 0.978 46 N CB 1.452 39.806 38.487 -0.222 0.000 1.180 46 N HN -0.014 nan 8.380 nan 0.000 0.484 47 E N 0.742 120.862 120.200 -0.134 0.000 2.465 47 E HA -0.073 4.278 4.350 0.002 0.000 0.260 47 E C -0.422 176.063 176.600 -0.191 0.000 0.980 47 E CA -0.155 56.164 56.400 -0.135 0.000 0.927 47 E CB 0.338 29.965 29.700 -0.122 0.000 0.934 47 E HN 0.711 nan 8.360 nan 0.000 0.459 48 N N 2.309 120.903 118.700 -0.176 0.000 2.966 48 N HA 0.261 5.002 4.740 0.002 0.000 0.314 48 N C -0.667 174.708 175.510 -0.224 0.000 1.397 48 N CA -0.685 52.245 53.050 -0.199 0.000 0.776 48 N CB 0.595 38.991 38.487 -0.152 0.000 1.576 48 N HN 0.213 nan 8.380 nan 0.000 0.592 49 V N -0.284 119.505 119.914 -0.209 0.000 3.051 49 V HA 0.469 4.590 4.120 0.002 0.000 0.306 49 V C 0.542 176.566 176.094 -0.117 0.000 1.083 49 V CA -0.549 61.654 62.300 -0.162 0.000 1.104 49 V CB 0.859 32.651 31.823 -0.051 0.000 1.027 49 V HN 0.891 nan 8.190 nan 0.000 0.483 50 A N 4.499 127.284 122.820 -0.059 0.000 2.277 50 A HA 0.643 4.964 4.320 0.002 0.000 0.318 50 A C -0.573 176.889 177.584 -0.205 0.000 1.339 50 A CA -0.460 51.475 52.037 -0.170 0.000 0.875 50 A CB -0.063 18.891 19.000 -0.076 0.000 1.158 50 A HN 0.536 nan 8.150 nan 0.000 0.514 51 I N 3.137 123.505 120.570 -0.337 0.000 2.312 51 I HA 0.192 4.363 4.170 0.002 0.000 0.291 51 I C 0.427 176.273 176.117 -0.451 0.000 1.031 51 I CA 0.029 61.159 61.300 -0.284 0.000 1.293 51 I CB 0.237 38.030 38.000 -0.346 0.000 1.403 51 I HN 0.686 nan 8.210 nan 0.000 0.484 52 H N 3.463 122.445 119.070 -0.147 0.000 2.551 52 H HA 0.214 4.771 4.556 0.002 0.000 0.271 52 H C 0.303 175.609 175.328 -0.038 0.000 0.984 52 H CA 0.150 56.141 56.048 -0.095 0.000 1.164 52 H CB 0.315 30.072 29.762 -0.007 0.000 1.437 52 H HN 0.416 nan 8.280 nan 0.000 0.550 53 N N 1.485 120.171 118.700 -0.024 0.000 2.594 53 N HA 0.106 4.847 4.740 0.002 0.000 0.280 53 N C -2.859 172.555 175.510 -0.160 0.000 1.156 53 N CA -1.350 51.653 53.050 -0.078 0.000 0.831 53 N CB 1.698 40.176 38.487 -0.014 0.000 1.379 53 N HN 0.015 nan 8.380 nan 0.000 0.536 54 P HA 0.168 nan 4.420 nan 0.000 0.275 54 P C -0.258 176.856 177.300 -0.309 0.000 1.270 54 P CA -0.394 62.335 63.100 -0.619 0.000 0.791 54 P CB 0.774 31.401 31.700 -1.789 0.000 1.089 55 F N 1.700 121.503 119.950 -0.245 0.000 2.533 55 F HA 0.109 4.637 4.527 0.002 0.000 0.378 55 F C 0.845 176.654 175.800 0.014 0.000 1.070 55 F CA -0.078 57.899 58.000 -0.038 0.000 1.172 55 F CB -0.057 38.994 39.000 0.086 0.000 1.085 55 F HN 0.193 nan 8.300 nan 0.000 0.552 56 R N 3.856 123.917 120.500 -0.732 0.000 2.711 56 R HA -0.170 4.171 4.340 0.002 0.000 0.253 56 R C -2.531 173.604 176.300 -0.275 0.000 0.879 56 R CA -0.070 55.662 56.100 -0.614 0.000 0.686 56 R CB -2.026 27.809 30.300 -0.775 0.000 1.618 56 R HN 0.393 nan 8.270 nan 0.000 0.525 57 P HA -0.066 nan 4.420 nan 0.000 0.270 57 P C 1.280 178.427 177.300 -0.256 0.000 1.227 57 P CA -0.048 62.769 63.100 -0.471 0.000 0.788 57 P CB 0.146 30.906 31.700 -1.565 0.000 0.926 58 W N 1.891 123.120 121.300 -0.118 0.000 2.800 58 W HA 0.023 4.684 4.660 0.002 0.000 0.249 58 W C 0.387 177.109 176.519 0.339 0.000 1.294 58 W CA 0.442 57.892 57.345 0.176 0.000 1.402 58 W CB -1.000 28.739 29.460 0.466 0.000 1.126 58 W HN 0.460 nan 8.180 nan 0.000 0.652 59 W N 2.736 123.838 121.300 -0.329 0.000 3.132 59 W HA 0.254 4.915 4.660 0.002 0.000 0.364 59 W C 1.254 177.757 176.519 -0.026 0.000 1.129 59 W CA 0.325 57.521 57.345 -0.248 0.000 1.815 59 W CB -1.453 27.598 29.460 -0.681 0.000 1.099 59 W HN 0.137 nan 8.180 nan 0.000 0.605 60 E N 1.621 121.715 120.200 -0.176 0.000 2.418 60 E HA -0.083 4.268 4.350 0.002 0.000 0.197 60 E C 1.625 178.202 176.600 -0.038 0.000 1.026 60 E CA 0.487 56.824 56.400 -0.106 0.000 0.862 60 E CB -0.332 29.209 29.700 -0.265 0.000 0.799 60 E HN 0.206 nan 8.360 nan 0.000 0.518 61 R N -0.269 120.199 120.500 -0.054 0.000 2.307 61 R HA 0.007 4.348 4.340 0.002 0.000 0.199 61 R C 0.321 176.451 176.300 -0.283 0.000 1.000 61 R CA 0.586 56.575 56.100 -0.185 0.000 1.023 61 R CB 0.015 30.174 30.300 -0.235 0.000 0.908 61 R HN 0.289 nan 8.270 nan 0.000 0.473 62 Y N 0.534 120.929 120.300 0.160 0.000 2.658 62 Y HA 0.234 4.785 4.550 0.002 0.000 0.276 62 Y C -0.013 176.042 175.900 0.259 0.000 1.167 62 Y CA -0.140 58.089 58.100 0.215 0.000 1.230 62 Y CB 0.571 39.195 38.460 0.272 0.000 1.144 62 Y HN -0.093 nan 8.280 nan 0.000 0.529 63 Q N 0.756 120.680 119.800 0.208 0.000 3.244 63 Q HA 0.276 4.617 4.340 0.002 0.000 0.249 63 Q C -2.744 173.258 176.000 0.002 0.000 0.951 63 Q CA -2.100 53.806 55.803 0.173 0.000 0.740 63 Q CB 1.436 30.281 28.738 0.179 0.000 1.334 63 Q HN 0.023 nan 8.270 nan 0.000 0.448 64 P HA -0.114 nan 4.420 nan 0.000 0.267 64 P C 0.125 177.276 177.300 -0.248 0.000 1.195 64 P CA 0.363 63.334 63.100 -0.215 0.000 0.773 64 P CB 1.033 32.556 31.700 -0.295 0.000 0.837 65 V N -0.186 119.540 119.914 -0.312 0.000 3.408 65 V HA 0.143 4.264 4.120 0.002 0.000 0.263 65 V C 0.553 176.544 176.094 -0.173 0.000 1.503 65 V CA 1.039 63.170 62.300 -0.280 0.000 1.046 65 V CB 0.563 32.050 31.823 -0.560 0.000 0.851 65 V HN 0.825 nan 8.190 nan 0.000 0.435 66 S N -1.789 113.694 115.700 -0.361 0.000 2.663 66 S HA 0.433 4.905 4.470 0.002 0.000 0.264 66 S C -1.151 173.084 174.600 -0.610 0.000 1.112 66 S CA -0.388 57.557 58.200 -0.425 0.000 0.823 66 S CB 0.710 63.801 63.200 -0.182 0.000 1.111 66 S HN -0.049 nan 8.310 nan 0.000 0.476 67 Y N 0.949 121.080 120.300 -0.280 0.000 2.658 67 Y HA 0.453 5.004 4.550 0.002 0.000 0.276 67 Y C 0.602 176.369 175.900 -0.223 0.000 1.167 67 Y CA -0.659 57.178 58.100 -0.438 0.000 1.230 67 Y CB 0.056 38.204 38.460 -0.519 0.000 1.144 67 Y HN 0.387 nan 8.280 nan 0.000 0.529 68 K N 1.319 121.698 120.400 -0.036 0.000 2.383 68 K HA 0.195 4.516 4.320 0.002 0.000 0.286 68 K C -0.144 176.460 176.600 0.007 0.000 1.051 68 K CA -0.131 56.171 56.287 0.026 0.000 0.974 68 K CB 0.646 33.155 32.500 0.015 0.000 0.968 68 K HN 0.237 nan 8.250 nan 0.000 0.475 69 L N 4.164 125.408 121.223 0.034 0.000 2.449 69 L HA 0.014 4.355 4.340 0.002 0.000 0.266 69 L C 0.046 176.946 176.870 0.050 0.000 1.321 69 L CA -0.276 54.533 54.840 -0.052 0.000 1.194 69 L CB -0.399 41.544 42.059 -0.193 0.000 1.384 69 L HN 0.636 nan 8.230 nan 0.000 0.438 70 c N 1.994 120.624 118.600 0.049 0.000 3.296 70 c HA 0.473 5.044 4.570 0.002 0.000 0.317 70 c C 0.601 174.704 174.090 0.021 0.000 1.040 70 c CA -0.256 56.114 56.329 0.067 0.000 1.352 70 c CB -0.041 42.497 42.510 0.046 0.000 1.797 70 c HN 0.802 nan 8.230 nan 0.000 0.552 71 T N 0.994 115.565 114.554 0.028 0.000 2.768 71 T HA 0.490 4.841 4.350 0.002 0.000 0.268 71 T C 1.141 175.761 174.700 -0.134 0.000 0.969 71 T CA -0.561 61.504 62.100 -0.059 0.000 1.008 71 T CB 0.842 69.681 68.868 -0.047 0.000 1.371 71 T HN 0.516 nan 8.240 nan 0.000 0.587 72 R N 0.033 120.424 120.500 -0.182 0.000 2.316 72 R HA 0.068 4.409 4.340 0.002 0.000 0.202 72 R C 1.944 178.060 176.300 -0.307 0.000 1.029 72 R CA 0.618 56.597 56.100 -0.202 0.000 1.018 72 R CB -0.328 29.860 30.300 -0.188 0.000 0.888 72 R HN 0.554 nan 8.270 nan 0.000 0.471 73 S N -0.562 114.823 115.700 -0.525 0.000 2.501 73 S HA 0.179 4.650 4.470 0.002 0.000 0.220 73 S C 0.736 174.762 174.600 -0.958 0.000 0.997 73 S CA 0.517 58.145 58.200 -0.954 0.000 0.919 73 S CB 0.985 62.986 63.200 -1.997 0.000 0.778 73 S HN 0.612 nan 8.310 nan 0.000 0.523 74 G N 1.679 110.170 108.800 -0.515 0.000 2.369 74 G HA2 0.152 4.113 3.960 0.002 0.000 0.295 74 G HA3 0.152 4.113 3.960 0.002 0.000 0.295 74 G C -1.507 173.501 174.900 0.179 0.000 1.298 74 G CA -0.765 44.270 45.100 -0.108 0.000 0.940 74 G HN 0.343 nan 8.290 nan 0.000 0.536 75 N N -0.711 118.139 118.700 0.250 0.000 2.491 75 N HA 0.474 5.215 4.740 0.002 0.000 0.279 75 N C 1.031 176.736 175.510 0.325 0.000 1.236 75 N CA 0.090 53.281 53.050 0.235 0.000 0.982 75 N CB 1.296 39.873 38.487 0.150 0.000 1.194 75 N HN 0.778 nan 8.380 nan 0.000 0.582 76 E N -0.516 119.825 120.200 0.235 0.000 2.097 76 E HA -0.302 4.049 4.350 0.002 0.000 0.196 76 E C 0.385 177.134 176.600 0.248 0.000 1.000 76 E CA 1.716 58.261 56.400 0.242 0.000 0.804 76 E CB -0.173 29.648 29.700 0.202 0.000 0.740 76 E HN 0.651 nan 8.360 nan 0.000 0.454 77 D N 0.246 120.763 120.400 0.194 0.000 2.103 77 D HA -0.197 4.444 4.640 0.002 0.000 0.190 77 D C 1.806 178.203 176.300 0.162 0.000 0.997 77 D CA 1.747 55.839 54.000 0.153 0.000 0.833 77 D CB -0.074 40.800 40.800 0.124 0.000 0.961 77 D HN 0.306 nan 8.370 nan 0.000 0.447 78 E N -0.774 119.560 120.200 0.224 0.000 2.110 78 E HA -0.179 4.172 4.350 0.002 0.000 0.193 78 E C 1.909 178.667 176.600 0.264 0.000 0.988 78 E CA 0.451 57.010 56.400 0.264 0.000 0.804 78 E CB -0.185 29.717 29.700 0.337 0.000 0.745 78 E HN 0.283 nan 8.360 nan 0.000 0.458 79 F N 1.945 121.958 119.950 0.104 0.000 2.075 79 F HA -0.165 4.363 4.527 0.002 0.000 0.297 79 F C 2.292 177.928 175.800 -0.274 0.000 1.113 79 F CA 1.598 59.371 58.000 -0.378 0.000 1.218 79 F CB -0.076 38.672 39.000 -0.421 0.000 0.984 79 F HN -0.218 nan 8.300 nan 0.000 0.472 80 R N 0.266 120.695 120.500 -0.119 0.000 2.094 80 R HA -0.261 4.080 4.340 0.002 0.000 0.239 80 R C 2.330 178.499 176.300 -0.219 0.000 1.137 80 R CA 1.671 57.667 56.100 -0.173 0.000 0.943 80 R CB -1.073 29.236 30.300 0.015 0.000 0.850 80 R HN 0.432 nan 8.270 nan 0.000 0.433 81 N N 0.967 119.604 118.700 -0.104 0.000 2.060 81 N HA -0.263 4.478 4.740 0.002 0.000 0.195 81 N C 1.800 177.220 175.510 -0.150 0.000 1.028 81 N CA 1.873 54.877 53.050 -0.076 0.000 0.861 81 N CB -0.079 38.409 38.487 0.001 0.000 1.029 81 N HN 0.248 nan 8.380 nan 0.000 0.428 82 M N 0.724 120.194 119.600 -0.216 0.000 2.065 82 M HA -0.170 4.312 4.480 0.002 0.000 0.259 82 M C 2.108 178.178 176.300 -0.384 0.000 1.071 82 M CA 1.575 56.719 55.300 -0.259 0.000 1.109 82 M CB -0.187 32.228 32.600 -0.309 0.000 1.313 82 M HN 0.004 nan 8.290 nan 0.000 0.408 83 V N 0.573 120.132 119.914 -0.592 0.000 2.233 83 V HA -0.314 3.807 4.120 0.002 0.000 0.247 83 V C 2.344 178.110 176.094 -0.547 0.000 1.050 83 V CA 2.529 64.462 62.300 -0.612 0.000 1.010 83 V CB -1.544 29.860 31.823 -0.699 0.000 0.637 83 V HN 0.594 nan 8.190 nan 0.000 0.444 84 T N 0.009 114.295 114.554 -0.447 0.000 2.597 84 T HA -0.305 4.046 4.350 0.002 0.000 0.267 84 T C 2.025 176.580 174.700 -0.241 0.000 1.053 84 T CA 2.309 64.207 62.100 -0.336 0.000 1.165 84 T CB -0.353 68.462 68.868 -0.088 0.000 0.863 84 T HN 0.450 nan 8.240 nan 0.000 0.427 85 R N -0.043 120.357 120.500 -0.168 0.000 2.083 85 R HA -0.057 4.284 4.340 0.002 0.000 0.237 85 R C 2.863 179.081 176.300 -0.137 0.000 1.137 85 R CA 1.545 57.582 56.100 -0.106 0.000 0.951 85 R CB -0.932 29.326 30.300 -0.070 0.000 0.851 85 R HN 0.391 nan 8.270 nan 0.000 0.434 86 c N 0.727 119.207 118.600 -0.201 0.000 2.429 86 c HA -0.038 4.534 4.570 0.002 0.000 0.277 86 c C 2.341 176.290 174.090 -0.234 0.000 1.262 86 c CA 0.552 56.766 56.329 -0.192 0.000 1.733 86 c CB -1.049 41.326 42.510 -0.224 0.000 2.010 86 c HN 0.501 nan 8.230 nan 0.000 0.483 87 N N 1.295 119.757 118.700 -0.397 0.000 2.223 87 N HA -0.091 4.650 4.740 0.002 0.000 0.185 87 N C 1.227 176.588 175.510 -0.250 0.000 1.016 87 N CA 1.135 53.868 53.050 -0.528 0.000 0.863 87 N CB -0.672 37.045 38.487 -1.284 0.000 0.983 87 N HN 0.508 nan 8.380 nan 0.000 0.429 88 N N -0.505 118.124 118.700 -0.118 0.000 2.520 88 N HA -0.075 4.666 4.740 0.002 0.000 0.185 88 N C 0.991 176.509 175.510 0.013 0.000 1.068 88 N CA 0.519 53.602 53.050 0.055 0.000 0.911 88 N CB 0.252 38.782 38.487 0.071 0.000 0.961 88 N HN 0.180 nan 8.380 nan 0.000 0.446 89 V N -4.936 114.957 119.914 -0.035 0.000 3.319 89 V HA 0.562 4.683 4.120 0.002 0.000 0.317 89 V C 1.195 177.273 176.094 -0.025 0.000 1.411 89 V CA 0.082 62.371 62.300 -0.020 0.000 1.112 89 V CB -0.040 31.773 31.823 -0.015 0.000 1.031 89 V HN 0.134 nan 8.190 nan 0.000 0.448 90 G N 0.463 109.234 108.800 -0.047 0.000 2.143 90 G HA2 -0.208 3.753 3.960 0.002 0.000 0.249 90 G HA3 -0.208 3.753 3.960 0.002 0.000 0.249 90 G C 0.040 174.918 174.900 -0.037 0.000 0.981 90 G CA 0.105 45.178 45.100 -0.044 0.000 0.665 90 G HN 0.824 nan 8.290 nan 0.000 0.528 91 V N 2.795 122.673 119.914 -0.061 0.000 2.318 91 V HA 0.482 4.603 4.120 0.002 0.000 0.271 91 V C 0.758 176.789 176.094 -0.106 0.000 1.030 91 V CA -1.181 61.097 62.300 -0.037 0.000 0.844 91 V CB 1.120 32.924 31.823 -0.032 0.000 1.015 91 V HN 0.315 nan 8.190 nan 0.000 0.460 92 R N 4.153 124.612 120.500 -0.068 0.000 2.641 92 R HA 0.448 4.789 4.340 0.002 0.000 0.269 92 R C -0.467 175.605 176.300 -0.379 0.000 1.074 92 R CA -0.508 55.461 56.100 -0.219 0.000 1.133 92 R CB 0.840 31.031 30.300 -0.181 0.000 1.029 92 R HN 0.413 nan 8.270 nan 0.000 0.488 93 I N 3.137 123.375 120.570 -0.554 0.000 2.378 93 I HA 0.243 4.414 4.170 0.002 0.000 0.291 93 I C -0.617 175.084 176.117 -0.692 0.000 0.992 93 I CA -0.917 60.090 61.300 -0.488 0.000 1.154 93 I CB 1.013 38.759 38.000 -0.422 0.000 1.315 93 I HN 0.405 nan 8.210 nan 0.000 0.448 94 Y N 5.050 125.330 120.300 -0.034 0.000 2.328 94 Y HA 0.394 4.946 4.550 0.002 0.000 0.333 94 Y C 0.311 176.195 175.900 -0.028 0.000 0.958 94 Y CA -0.827 57.239 58.100 -0.057 0.000 1.167 94 Y CB 1.709 40.236 38.460 0.112 0.000 1.151 94 Y HN 0.194 nan 8.280 nan 0.000 0.470 95 V N 3.661 123.581 119.914 0.010 0.000 2.530 95 V HA 0.023 4.144 4.120 0.002 0.000 0.282 95 V C 0.122 176.323 176.094 0.177 0.000 1.048 95 V CA -0.469 61.909 62.300 0.129 0.000 0.997 95 V CB 1.133 33.045 31.823 0.150 0.000 0.987 95 V HN 0.659 nan 8.190 nan 0.000 0.477 96 D N 4.848 125.351 120.400 0.172 0.000 2.383 96 D HA 0.233 4.874 4.640 0.002 0.000 0.245 96 D C 0.234 176.632 176.300 0.165 0.000 1.263 96 D CA -0.095 53.997 54.000 0.153 0.000 0.936 96 D CB 0.926 41.847 40.800 0.202 0.000 1.053 96 D HN 0.658 nan 8.370 nan 0.000 0.507 97 A N 3.991 126.880 122.820 0.115 0.000 2.395 97 A HA 0.299 4.620 4.320 0.002 0.000 0.286 97 A C 0.120 177.774 177.584 0.116 0.000 1.193 97 A CA -0.505 51.583 52.037 0.085 0.000 0.852 97 A CB 0.462 19.381 19.000 -0.135 0.000 1.118 97 A HN 0.375 nan 8.150 nan 0.000 0.524 98 V N 5.801 125.812 119.914 0.163 0.000 2.284 98 V HA 0.170 4.291 4.120 0.002 0.000 0.260 98 V C 0.920 177.021 176.094 0.012 0.000 1.084 98 V CA 0.298 62.645 62.300 0.079 0.000 0.894 98 V CB -0.242 31.607 31.823 0.043 0.000 1.119 98 V HN 0.880 nan 8.190 nan 0.000 0.484 99 I N 0.852 121.417 120.570 -0.008 0.000 4.327 99 I HA 0.331 4.503 4.170 0.002 0.000 0.331 99 I C 1.459 177.557 176.117 -0.033 0.000 1.348 99 I CA 0.274 61.580 61.300 0.009 0.000 1.152 99 I CB 0.227 38.232 38.000 0.010 0.000 1.151 99 I HN 0.486 nan 8.210 nan 0.000 0.410 100 N N 1.589 120.272 118.700 -0.029 0.000 2.446 100 N HA -0.055 4.686 4.740 0.002 0.000 0.179 100 N C 0.495 176.060 175.510 0.092 0.000 1.054 100 N CA 0.751 53.846 53.050 0.074 0.000 0.905 100 N CB 0.187 38.801 38.487 0.211 0.000 0.973 100 N HN 0.690 nan 8.380 nan 0.000 0.448 101 H N -3.618 115.452 119.070 -0.000 0.000 2.918 101 H HA 0.278 4.835 4.556 0.002 0.000 0.303 101 H C -0.430 174.869 175.328 -0.049 0.000 1.380 101 H CA -0.842 55.195 56.048 -0.018 0.000 1.134 101 H CB 0.437 30.206 29.762 0.011 0.000 1.842 101 H HN -0.206 nan 8.280 nan 0.000 0.533 102 M N 0.679 120.324 119.600 0.075 0.000 2.318 102 M HA 0.312 4.793 4.480 0.002 0.000 0.215 102 M C 1.054 177.447 176.300 0.155 0.000 0.683 102 M CA -0.086 55.161 55.300 -0.087 0.000 1.862 102 M CB -0.265 32.066 32.600 -0.449 0.000 1.122 102 M HN 0.835 nan 8.290 nan 0.000 0.905 103 C N -0.092 119.309 119.300 0.168 0.000 2.464 103 C HA 0.860 5.321 4.460 0.002 0.000 0.398 103 C C 0.936 176.038 174.990 0.185 0.000 1.451 103 C CA -0.979 58.162 59.018 0.205 0.000 1.986 103 C CB -0.231 27.629 27.740 0.200 0.000 2.004 103 C HN 0.799 nan 8.230 nan 0.000 0.530 104 G N 1.327 110.212 108.800 0.142 0.000 2.491 104 G HA2 0.242 4.204 3.960 0.002 0.000 0.242 104 G HA3 0.242 4.204 3.960 0.002 0.000 0.242 104 G C 0.845 175.794 174.900 0.083 0.000 1.266 104 G CA 0.237 45.383 45.100 0.077 0.000 0.844 104 G HN 1.028 nan 8.290 nan 0.000 0.571 105 N N 1.239 119.956 118.700 0.027 0.000 2.309 105 N HA -0.110 4.631 4.740 0.002 0.000 0.182 105 N C 2.027 177.531 175.510 -0.010 0.000 1.018 105 N CA 1.250 54.299 53.050 -0.002 0.000 0.876 105 N CB -0.369 38.094 38.487 -0.040 0.000 0.972 105 N HN 0.446 nan 8.380 nan 0.000 0.434 106 A N 1.400 124.219 122.820 -0.001 0.000 1.969 106 A HA 0.103 4.424 4.320 0.002 0.000 0.218 106 A C 1.083 178.667 177.584 -0.001 0.000 1.169 106 A CA 0.263 52.295 52.037 -0.008 0.000 0.635 106 A CB -0.687 18.311 19.000 -0.004 0.000 0.810 106 A HN 0.134 nan 8.150 nan 0.000 0.445 107 V N 1.725 121.660 119.914 0.035 0.000 2.752 107 V HA -0.027 4.094 4.120 0.002 0.000 0.306 107 V C 0.801 176.872 176.094 -0.038 0.000 1.099 107 V CA 0.198 62.528 62.300 0.050 0.000 1.240 107 V CB 0.330 32.250 31.823 0.162 0.000 0.887 107 V HN 0.421 nan 8.190 nan 0.000 0.499 108 S N 3.438 119.097 115.700 -0.068 0.000 2.564 108 S HA 0.501 4.972 4.470 0.002 0.000 0.278 108 S C 0.493 174.887 174.600 -0.343 0.000 1.333 108 S CA -0.159 57.949 58.200 -0.153 0.000 1.048 108 S CB 1.116 64.252 63.200 -0.107 0.000 0.900 108 S HN 1.118 nan 8.310 nan 0.000 0.505 109 A N 2.343 124.923 122.820 -0.400 0.000 2.445 109 A HA 0.700 5.021 4.320 0.002 0.000 0.242 109 A C 0.955 178.219 177.584 -0.535 0.000 1.075 109 A CA 0.432 52.072 52.037 -0.662 0.000 0.777 109 A CB -0.254 18.498 19.000 -0.413 0.000 1.013 109 A HN 1.211 nan 8.150 nan 0.000 0.493 110 G N -0.616 107.719 108.800 -0.775 0.000 2.455 110 G HA2 0.400 4.361 3.960 0.002 0.000 0.223 110 G HA3 0.400 4.361 3.960 0.002 0.000 0.223 110 G C 0.167 174.929 174.900 -0.229 0.000 1.226 110 G CA 0.774 45.702 45.100 -0.286 0.000 0.948 110 G HN 1.622 nan 8.290 nan 0.000 0.478 111 T N -2.473 112.088 114.554 0.013 0.000 3.170 111 T HA 0.443 4.794 4.350 0.002 0.000 0.288 111 T C 1.000 175.808 174.700 0.181 0.000 0.992 111 T CA 1.117 63.303 62.100 0.144 0.000 0.909 111 T CB 0.630 69.579 68.868 0.135 0.000 1.133 111 T HN 1.044 nan 8.240 nan 0.000 0.530 112 S N 3.261 119.071 115.700 0.184 0.000 3.716 112 S HA 0.393 4.864 4.470 0.002 0.000 0.254 112 S C 0.124 174.864 174.600 0.234 0.000 1.209 112 S CA -0.240 58.083 58.200 0.205 0.000 1.026 112 S CB -1.181 62.139 63.200 0.200 0.000 1.625 112 S HN 0.801 nan 8.310 nan 0.000 0.500 113 S N 1.537 117.319 115.700 0.137 0.000 2.536 113 S HA 0.319 4.790 4.470 0.002 0.000 0.271 113 S C 1.022 175.614 174.600 -0.013 0.000 1.134 113 S CA -0.278 57.932 58.200 0.017 0.000 0.897 113 S CB 1.034 64.214 63.200 -0.033 0.000 1.094 113 S HN 0.497 nan 8.310 nan 0.000 0.473 114 T N -1.750 112.765 114.554 -0.065 0.000 2.836 114 T HA -0.214 4.137 4.350 0.002 0.000 0.268 114 T C 1.297 175.979 174.700 -0.030 0.000 1.080 114 T CA 1.737 63.799 62.100 -0.062 0.000 1.128 114 T CB -0.752 68.062 68.868 -0.091 0.000 0.839 114 T HN 0.738 nan 8.240 nan 0.000 0.507 115 c N 0.286 118.874 118.600 -0.020 0.000 3.491 115 c HA 0.670 5.241 4.570 0.002 0.000 0.298 115 c C 2.020 176.127 174.090 0.027 0.000 1.424 115 c CA -0.016 56.315 56.329 0.004 0.000 1.772 115 c CB -0.724 41.787 42.510 0.001 0.000 2.447 115 c HN 0.976 nan 8.230 nan 0.000 0.670 116 G N 1.645 110.469 108.800 0.040 0.000 2.143 116 G HA2 -0.207 3.754 3.960 0.002 0.000 0.249 116 G HA3 -0.207 3.754 3.960 0.002 0.000 0.249 116 G C 0.141 175.101 174.900 0.101 0.000 0.981 116 G CA 0.562 45.705 45.100 0.073 0.000 0.665 116 G HN 0.564 nan 8.290 nan 0.000 0.528 117 S N -0.467 115.289 115.700 0.093 0.000 2.576 117 S HA 0.478 4.949 4.470 0.002 0.000 0.276 117 S C 0.119 174.852 174.600 0.220 0.000 1.339 117 S CA -0.363 57.914 58.200 0.127 0.000 1.039 117 S CB 0.935 64.181 63.200 0.076 0.000 0.902 117 S HN 0.601 nan 8.310 nan 0.000 0.516 118 Y N 3.069 123.443 120.300 0.125 0.000 2.298 118 Y HA 0.559 5.111 4.550 0.002 0.000 0.329 118 Y C -0.467 175.553 175.900 0.199 0.000 1.293 118 Y CA -0.851 57.314 58.100 0.108 0.000 1.388 118 Y CB 0.453 38.917 38.460 0.007 0.000 1.309 118 Y HN 0.591 nan 8.280 nan 0.000 0.544 119 F N 2.705 121.777 119.950 -1.464 0.000 2.714 119 F HA 0.297 4.825 4.527 0.002 0.000 0.313 119 F C -2.361 172.713 175.800 -1.210 0.000 1.104 119 F CA -1.465 55.846 58.000 -1.148 0.000 1.005 119 F CB 0.552 39.096 39.000 -0.760 0.000 1.268 119 F HN 0.456 nan 8.300 nan 0.000 0.449 120 N N 4.566 122.671 118.700 -0.991 0.000 2.573 120 N HA 0.492 5.233 4.740 0.002 0.000 0.262 120 N C -2.582 172.627 175.510 -0.501 0.000 1.029 120 N CA -2.473 50.173 53.050 -0.672 0.000 0.882 120 N CB 2.324 40.633 38.487 -0.298 0.000 1.204 120 N HN 0.334 nan 8.380 nan 0.000 0.519 121 P HA 0.024 nan 4.420 nan 0.000 0.217 121 P C 1.258 178.459 177.300 -0.165 0.000 1.150 121 P CA 1.035 64.033 63.100 -0.171 0.000 0.832 121 P CB 0.202 31.903 31.700 0.002 0.000 0.787 122 G N -0.117 108.585 108.800 -0.162 0.000 2.432 122 G HA2 -0.220 3.741 3.960 0.002 0.000 0.219 122 G HA3 -0.220 3.741 3.960 0.002 0.000 0.219 122 G C 1.485 176.304 174.900 -0.136 0.000 1.135 122 G CA 1.204 46.226 45.100 -0.129 0.000 0.767 122 G HN 0.428 nan 8.290 nan 0.000 0.550 123 S N -1.317 114.292 115.700 -0.152 0.000 2.556 123 S HA 0.285 4.756 4.470 0.002 0.000 0.216 123 S C 1.106 175.607 174.600 -0.164 0.000 0.970 123 S CA 0.267 58.386 58.200 -0.133 0.000 0.912 123 S CB 0.282 63.422 63.200 -0.100 0.000 0.790 123 S HN 0.266 nan 8.310 nan 0.000 0.504 124 R N 0.450 120.824 120.500 -0.210 0.000 3.423 124 R HA -0.136 4.205 4.340 0.002 0.000 0.271 124 R C -1.743 174.547 176.300 -0.017 0.000 1.093 124 R CA 0.841 56.799 56.100 -0.237 0.000 0.730 124 R CB -2.346 27.741 30.300 -0.354 0.000 1.190 124 R HN 0.529 nan 8.270 nan 0.000 0.437 125 D N -0.439 119.880 120.400 -0.135 0.000 2.381 125 D HA 0.324 4.965 4.640 0.002 0.000 0.235 125 D C -0.812 175.372 176.300 -0.193 0.000 1.068 125 D CA -0.171 53.812 54.000 -0.027 0.000 0.832 125 D CB 0.503 41.294 40.800 -0.016 0.000 1.101 125 D HN 0.065 nan 8.370 nan 0.000 0.515 126 F N 4.371 124.448 119.950 0.211 0.000 2.449 126 F HA 0.276 4.804 4.527 0.002 0.000 0.329 126 F C -1.390 174.496 175.800 0.143 0.000 1.245 126 F CA -1.755 56.360 58.000 0.191 0.000 1.193 126 F CB 1.441 40.586 39.000 0.243 0.000 1.425 126 F HN 0.281 nan 8.300 nan 0.000 0.544 127 P HA -0.239 nan 4.420 nan 0.000 0.219 127 P C 1.131 178.519 177.300 0.146 0.000 1.144 127 P CA 1.364 64.580 63.100 0.194 0.000 0.806 127 P CB 0.323 32.146 31.700 0.206 0.000 0.771 128 A N -1.087 121.812 122.820 0.131 0.000 2.278 128 A HA 0.194 4.515 4.320 0.002 0.000 0.212 128 A C 2.010 179.596 177.584 0.003 0.000 1.213 128 A CA 0.279 52.356 52.037 0.068 0.000 0.840 128 A CB -0.624 18.409 19.000 0.055 0.000 0.866 128 A HN 0.087 nan 8.150 nan 0.000 0.489 129 V N 0.376 120.272 119.914 -0.030 0.000 2.599 129 V HA 0.104 4.225 4.120 0.002 0.000 0.237 129 V C -1.688 174.345 176.094 -0.101 0.000 1.081 129 V CA 0.853 63.044 62.300 -0.181 0.000 1.107 129 V CB -0.334 31.123 31.823 -0.610 0.000 0.808 129 V HN 0.475 nan 8.190 nan 0.000 0.486 130 P HA 0.455 nan 4.420 nan 0.000 0.292 130 P C -2.046 175.373 177.300 0.199 0.000 1.300 130 P CA -0.270 62.887 63.100 0.094 0.000 0.900 130 P CB 2.087 33.901 31.700 0.191 0.000 1.139 131 Y N -0.816 119.687 120.300 0.338 0.000 2.570 131 Y HA 0.667 5.218 4.550 0.002 0.000 0.345 131 Y C 0.763 176.859 175.900 0.327 0.000 1.014 131 Y CA -0.719 57.584 58.100 0.337 0.000 1.063 131 Y CB 2.334 40.924 38.460 0.216 0.000 1.272 131 Y HN 0.398 nan 8.280 nan 0.000 0.477 132 S N -1.084 114.834 115.700 0.363 0.000 2.688 132 S HA 0.501 4.972 4.470 0.002 0.000 0.275 132 S C 0.974 175.424 174.600 -0.250 0.000 1.175 132 S CA -0.125 58.057 58.200 -0.030 0.000 0.818 132 S CB 0.835 63.807 63.200 -0.380 0.000 1.157 132 S HN 0.980 nan 8.310 nan 0.000 0.482 133 G N 1.253 109.748 108.800 -0.508 0.000 2.759 133 G HA2 -0.293 3.668 3.960 0.002 0.000 0.224 133 G HA3 -0.293 3.668 3.960 0.002 0.000 0.224 133 G C 1.066 175.876 174.900 -0.150 0.000 1.173 133 G CA 2.025 46.914 45.100 -0.351 0.000 0.770 133 G HN 0.934 nan 8.290 nan 0.000 0.626 134 W N 0.443 121.849 121.300 0.177 0.000 2.961 134 W HA 0.382 5.043 4.660 0.002 0.000 0.240 134 W C 0.612 177.193 176.519 0.103 0.000 1.305 134 W CA 0.134 57.551 57.345 0.119 0.000 1.465 134 W CB -0.114 29.379 29.460 0.055 0.000 1.135 134 W HN 0.052 nan 8.180 nan 0.000 0.688 135 D N -0.132 120.381 120.400 0.189 0.000 2.349 135 D HA 0.084 4.725 4.640 0.002 0.000 0.214 135 D C -0.560 175.526 176.300 -0.357 0.000 1.063 135 D CA 0.287 54.297 54.000 0.017 0.000 0.847 135 D CB -0.091 40.696 40.800 -0.022 0.000 0.933 135 D HN 0.062 nan 8.370 nan 0.000 0.513 136 F N 0.280 120.211 119.950 -0.032 0.000 2.538 136 F HA 0.303 4.831 4.527 0.002 0.000 0.325 136 F C 1.372 177.177 175.800 0.008 0.000 1.066 136 F CA -1.086 56.885 58.000 -0.048 0.000 0.946 136 F CB 0.876 39.842 39.000 -0.057 0.000 1.199 136 F HN -0.367 nan 8.300 nan 0.000 0.473 137 N N 1.392 120.203 118.700 0.185 0.000 2.627 137 N HA -0.109 4.632 4.740 0.002 0.000 0.196 137 N C 0.961 176.543 175.510 0.120 0.000 1.268 137 N CA 0.458 53.589 53.050 0.135 0.000 0.904 137 N CB -0.345 38.211 38.487 0.115 0.000 1.016 137 N HN 0.596 nan 8.380 nan 0.000 0.448 138 D N 0.675 121.153 120.400 0.130 0.000 2.192 138 D HA -0.196 4.445 4.640 0.002 0.000 0.189 138 D C 1.873 178.214 176.300 0.067 0.000 1.007 138 D CA 1.637 55.684 54.000 0.078 0.000 0.859 138 D CB -0.367 40.468 40.800 0.059 0.000 0.936 138 D HN 0.361 nan 8.370 nan 0.000 0.447 139 G N 0.776 109.625 108.800 0.081 0.000 2.484 139 G HA2 -0.302 3.659 3.960 0.002 0.000 0.215 139 G HA3 -0.302 3.659 3.960 0.002 0.000 0.215 139 G C 1.569 176.507 174.900 0.063 0.000 1.219 139 G CA 1.100 46.241 45.100 0.069 0.000 0.791 139 G HN 0.263 nan 8.290 nan 0.000 0.550 140 K N -0.377 120.068 120.400 0.074 0.000 2.107 140 K HA -0.188 4.133 4.320 0.002 0.000 0.211 140 K C 1.244 177.888 176.600 0.073 0.000 1.049 140 K CA 0.893 57.225 56.287 0.075 0.000 0.927 140 K CB -0.528 32.029 32.500 0.095 0.000 0.714 140 K HN 0.333 nan 8.250 nan 0.000 0.452 141 c N 2.471 121.112 118.600 0.067 0.000 2.633 141 c HA 0.074 4.645 4.570 0.002 0.000 0.415 141 c C 1.233 175.345 174.090 0.037 0.000 1.393 141 c CA -0.515 55.845 56.329 0.051 0.000 1.700 141 c CB -0.017 42.514 42.510 0.035 0.000 2.541 141 c HN 0.378 nan 8.230 nan 0.000 0.603 142 K N 3.383 123.803 120.400 0.034 0.000 2.400 142 K HA 0.037 4.358 4.320 0.002 0.000 0.194 142 K C 1.302 177.909 176.600 0.012 0.000 1.033 142 K CA 0.506 56.808 56.287 0.025 0.000 1.021 142 K CB -0.421 32.096 32.500 0.029 0.000 0.808 142 K HN 0.932 nan 8.250 nan 0.000 0.505 143 T N -2.502 112.055 114.554 0.004 0.000 2.766 143 T HA 0.223 4.575 4.350 0.002 0.000 0.295 143 T C 1.554 176.251 174.700 -0.004 0.000 1.024 143 T CA 0.006 62.103 62.100 -0.005 0.000 1.018 143 T CB 1.476 70.333 68.868 -0.019 0.000 1.002 143 T HN 0.130 nan 8.240 nan 0.000 0.532 144 G N 0.323 109.118 108.800 -0.007 0.000 2.394 144 G HA2 -0.120 3.841 3.960 0.002 0.000 0.215 144 G HA3 -0.120 3.841 3.960 0.002 0.000 0.215 144 G C 1.776 176.670 174.900 -0.010 0.000 1.165 144 G CA 0.757 45.853 45.100 -0.006 0.000 0.784 144 G HN 0.959 nan 8.290 nan 0.000 0.535 145 S N -0.771 114.920 115.700 -0.015 0.000 2.478 145 S HA 0.342 4.814 4.470 0.002 0.000 0.222 145 S C 1.965 176.551 174.600 -0.023 0.000 1.008 145 S CA 1.096 59.284 58.200 -0.020 0.000 0.928 145 S CB 0.022 63.208 63.200 -0.025 0.000 0.781 145 S HN 1.533 nan 8.310 nan 0.000 0.518 146 G N 0.710 109.497 108.800 -0.021 0.000 2.176 146 G HA2 -0.190 3.771 3.960 0.002 0.000 0.253 146 G HA3 -0.190 3.771 3.960 0.002 0.000 0.253 146 G C -0.438 174.441 174.900 -0.035 0.000 0.979 146 G CA 0.217 45.306 45.100 -0.019 0.000 0.641 146 G HN 0.565 nan 8.290 nan 0.000 0.530 147 D N -0.312 120.060 120.400 -0.045 0.000 2.326 147 D HA 0.584 5.225 4.640 0.002 0.000 0.251 147 D C 0.940 177.191 176.300 -0.082 0.000 1.023 147 D CA -0.588 53.372 54.000 -0.067 0.000 0.966 147 D CB 0.905 41.670 40.800 -0.060 0.000 1.156 147 D HN 0.201 nan 8.370 nan 0.000 0.494 148 I N 1.833 122.331 120.570 -0.121 0.000 2.494 148 I HA 0.006 4.177 4.170 0.002 0.000 0.289 148 I C 1.220 177.271 176.117 -0.110 0.000 1.106 148 I CA 0.472 61.668 61.300 -0.174 0.000 1.369 148 I CB 0.389 38.203 38.000 -0.310 0.000 1.410 148 I HN 0.334 nan 8.210 nan 0.000 0.523 149 E N 3.849 123.998 120.200 -0.084 0.000 2.340 149 E HA 0.040 4.391 4.350 0.002 0.000 0.198 149 E C 0.123 176.726 176.600 0.005 0.000 0.961 149 E CA 0.238 56.621 56.400 -0.027 0.000 0.905 149 E CB 0.354 30.041 29.700 -0.022 0.000 0.884 149 E HN 0.489 nan 8.360 nan 0.000 0.491 150 N N -0.357 118.324 118.700 -0.031 0.000 2.558 150 N HA 0.082 4.823 4.740 0.002 0.000 0.285 150 N C -1.089 174.415 175.510 -0.011 0.000 1.112 150 N CA -0.315 52.749 53.050 0.022 0.000 0.857 150 N CB 0.453 38.948 38.487 0.013 0.000 1.376 150 N HN -0.106 nan 8.380 nan 0.000 0.526 151 Y N 1.387 121.683 120.300 -0.008 0.000 2.665 151 Y HA 0.061 4.613 4.550 0.002 0.000 0.320 151 Y C 1.842 177.735 175.900 -0.012 0.000 1.204 151 Y CA 0.503 58.597 58.100 -0.009 0.000 1.315 151 Y CB -0.187 38.265 38.460 -0.013 0.000 1.033 151 Y HN 0.613 nan 8.280 nan 0.000 0.509 152 N N 0.046 118.795 118.700 0.082 0.000 2.236 152 N HA -0.075 4.666 4.740 0.002 0.000 0.196 152 N C -0.454 175.070 175.510 0.023 0.000 1.114 152 N CA 0.336 53.418 53.050 0.053 0.000 0.859 152 N CB 0.311 38.826 38.487 0.047 0.000 0.982 152 N HN 0.234 nan 8.380 nan 0.000 0.493 153 D N 0.503 120.901 120.400 -0.003 0.000 2.736 153 D HA 0.387 5.029 4.640 0.002 0.000 0.293 153 D C 1.193 177.476 176.300 -0.028 0.000 1.241 153 D CA -0.284 53.712 54.000 -0.006 0.000 0.965 153 D CB 0.623 41.417 40.800 -0.010 0.000 0.992 153 D HN 0.178 nan 8.370 nan 0.000 0.510 154 A N 1.586 124.394 122.820 -0.019 0.000 1.968 154 A HA -0.372 3.949 4.320 0.002 0.000 0.227 154 A C 2.210 179.724 177.584 -0.118 0.000 1.381 154 A CA 2.668 54.667 52.037 -0.064 0.000 0.697 154 A CB -1.244 17.756 19.000 -0.001 0.000 0.836 154 A HN 0.509 nan 8.150 nan 0.000 0.497 155 T N -0.386 114.201 114.554 0.055 0.000 2.777 155 T HA -0.199 4.153 4.350 0.002 0.000 0.266 155 T C 2.041 176.782 174.700 0.068 0.000 1.040 155 T CA 1.912 64.132 62.100 0.199 0.000 1.141 155 T CB -0.402 68.656 68.868 0.318 0.000 0.868 155 T HN 0.851 nan 8.240 nan 0.000 0.444 156 Q N 0.166 119.967 119.800 0.002 0.000 2.369 156 Q HA 0.030 4.371 4.340 0.002 0.000 0.206 156 Q C 2.060 177.989 176.000 -0.119 0.000 0.963 156 Q CA 0.963 56.744 55.803 -0.035 0.000 0.894 156 Q CB -0.372 28.337 28.738 -0.049 0.000 0.965 156 Q HN 0.407 nan 8.270 nan 0.000 0.475 157 V N 0.944 120.744 119.914 -0.190 0.000 2.427 157 V HA -0.178 3.943 4.120 0.002 0.000 0.248 157 V C 1.918 177.928 176.094 -0.139 0.000 1.051 157 V CA 1.959 64.122 62.300 -0.228 0.000 1.048 157 V CB -0.289 31.362 31.823 -0.286 0.000 0.666 157 V HN 0.303 nan 8.190 nan 0.000 0.456 158 R N -0.185 120.140 120.500 -0.291 0.000 2.223 158 R HA 0.057 4.399 4.340 0.002 0.000 0.198 158 R C 1.410 177.667 176.300 -0.073 0.000 0.984 158 R CA 0.634 56.533 56.100 -0.335 0.000 1.018 158 R CB -0.114 29.535 30.300 -1.084 0.000 0.945 158 R HN 0.428 nan 8.270 nan 0.000 0.479 159 D N -1.148 119.269 120.400 0.028 0.000 2.360 159 D HA 0.104 4.745 4.640 0.002 0.000 0.210 159 D C -0.125 176.206 176.300 0.051 0.000 1.047 159 D CA 0.290 54.359 54.000 0.115 0.000 0.854 159 D CB 0.323 41.234 40.800 0.185 0.000 0.936 159 D HN 0.090 nan 8.370 nan 0.000 0.514 160 c N 0.444 119.039 118.600 -0.007 0.000 2.595 160 c HA 0.514 5.085 4.570 0.002 0.000 0.338 160 c C 0.480 174.529 174.090 -0.068 0.000 1.219 160 c CA -1.131 55.180 56.329 -0.030 0.000 1.811 160 c CB 1.754 44.232 42.510 -0.054 0.000 2.313 160 c HN 0.041 nan 8.230 nan 0.000 0.499 161 R N 1.082 121.542 120.500 -0.068 0.000 2.401 161 R HA 0.326 4.667 4.340 0.002 0.000 0.299 161 R C -0.558 175.635 176.300 -0.178 0.000 1.064 161 R CA -0.388 55.652 56.100 -0.101 0.000 1.000 161 R CB 0.211 30.472 30.300 -0.065 0.000 0.973 161 R HN 0.514 nan 8.270 nan 0.000 0.438 162 L N 2.950 124.008 121.223 -0.274 0.000 2.342 162 L HA 0.073 4.414 4.340 0.002 0.000 0.285 162 L C -0.212 176.493 176.870 -0.275 0.000 1.095 162 L CA 0.664 55.283 54.840 -0.369 0.000 0.843 162 L CB 0.720 42.408 42.059 -0.618 0.000 1.201 162 L HN 0.756 nan 8.230 nan 0.000 0.445 163 S N 3.784 119.369 115.700 -0.192 0.000 3.698 163 S HA -0.147 4.324 4.470 0.002 0.000 0.338 163 S C 1.186 175.700 174.600 -0.143 0.000 1.089 163 S CA 1.159 59.260 58.200 -0.166 0.000 0.991 163 S CB -1.907 61.167 63.200 -0.209 0.000 0.909 163 S HN 1.889 nan 8.310 nan 0.000 0.485 164 G N -0.511 108.218 108.800 -0.118 0.000 2.205 164 G HA2 -0.320 3.641 3.960 0.002 0.000 0.261 164 G HA3 -0.320 3.641 3.960 0.002 0.000 0.261 164 G C 0.068 174.924 174.900 -0.073 0.000 0.980 164 G CA 0.265 45.316 45.100 -0.083 0.000 0.632 164 G HN 0.736 nan 8.290 nan 0.000 0.533 165 L N 1.536 122.688 121.223 -0.118 0.000 2.562 165 L HA 0.229 4.570 4.340 0.002 0.000 0.271 165 L C 1.322 178.185 176.870 -0.011 0.000 1.167 165 L CA -0.433 54.348 54.840 -0.098 0.000 0.917 165 L CB 0.463 42.327 42.059 -0.325 0.000 1.187 165 L HN 0.150 nan 8.230 nan 0.000 0.482 166 L N 4.104 125.366 121.223 0.065 0.000 2.700 166 L HA -0.080 4.261 4.340 0.002 0.000 0.276 166 L C 0.617 177.641 176.870 0.257 0.000 1.200 166 L CA 0.293 55.205 54.840 0.120 0.000 0.951 166 L CB -0.246 41.841 42.059 0.047 0.000 1.226 166 L HN 0.554 nan 8.230 nan 0.000 0.489 167 D N 5.216 125.743 120.400 0.211 0.000 2.365 167 D HA 0.212 4.854 4.640 0.002 0.000 0.237 167 D C 0.039 176.418 176.300 0.131 0.000 1.190 167 D CA -0.326 53.769 54.000 0.158 0.000 0.867 167 D CB 0.722 41.570 40.800 0.080 0.000 1.050 167 D HN 0.292 nan 8.370 nan 0.000 0.491 168 L N 2.261 123.458 121.223 -0.045 0.000 2.525 168 L HA 0.030 4.371 4.340 0.002 0.000 0.278 168 L C 0.989 177.750 176.870 -0.181 0.000 1.218 168 L CA -0.258 54.357 54.840 -0.375 0.000 0.878 168 L CB 0.516 42.294 42.059 -0.470 0.000 1.127 168 L HN 0.437 nan 8.230 nan 0.000 0.492 169 A N 5.734 128.425 122.820 -0.215 0.000 2.906 169 A HA 0.256 4.577 4.320 0.002 0.000 0.289 169 A C 1.036 178.608 177.584 -0.020 0.000 1.675 169 A CA -0.302 51.710 52.037 -0.043 0.000 1.372 169 A CB -0.465 18.536 19.000 0.002 0.000 1.091 169 A HN 0.819 nan 8.150 nan 0.000 0.579 170 L N 1.840 123.076 121.223 0.022 0.000 2.622 170 L HA -0.041 4.301 4.340 0.002 0.000 0.233 170 L C 2.334 179.244 176.870 0.066 0.000 1.156 170 L CA 0.855 55.720 54.840 0.042 0.000 0.866 170 L CB -0.287 41.813 42.059 0.069 0.000 0.980 170 L HN 0.751 nan 8.230 nan 0.000 0.448 171 G N -0.211 108.633 108.800 0.073 0.000 2.430 171 G HA2 -0.098 3.863 3.960 0.002 0.000 0.216 171 G HA3 -0.098 3.863 3.960 0.002 0.000 0.216 171 G C 0.954 175.877 174.900 0.038 0.000 1.146 171 G CA -0.042 45.085 45.100 0.046 0.000 0.793 171 G HN 0.128 nan 8.290 nan 0.000 0.537 172 K N 0.767 121.201 120.400 0.057 0.000 2.326 172 K HA 0.073 4.394 4.320 0.002 0.000 0.275 172 K C 0.559 177.211 176.600 0.087 0.000 1.018 172 K CA -0.043 56.291 56.287 0.079 0.000 0.962 172 K CB 1.677 34.249 32.500 0.120 0.000 0.953 172 K HN 0.095 nan 8.250 nan 0.000 0.475 173 D N 1.672 122.125 120.400 0.089 0.000 2.144 173 D HA -0.206 4.435 4.640 0.002 0.000 0.200 173 D C 1.627 177.994 176.300 0.112 0.000 0.978 173 D CA 1.155 55.201 54.000 0.076 0.000 0.833 173 D CB -0.023 40.814 40.800 0.061 0.000 0.961 173 D HN 0.596 nan 8.370 nan 0.000 0.470 174 Y N 0.490 120.822 120.300 0.053 0.000 2.114 174 Y HA -0.241 4.310 4.550 0.002 0.000 0.282 174 Y C 2.039 178.009 175.900 0.117 0.000 1.165 174 Y CA 1.681 59.832 58.100 0.086 0.000 1.148 174 Y CB -0.475 38.057 38.460 0.120 0.000 0.972 174 Y HN -0.059 nan 8.280 nan 0.000 0.504 175 V N 0.684 120.708 119.914 0.183 0.000 2.358 175 V HA -0.281 3.840 4.120 0.002 0.000 0.246 175 V C 2.360 178.462 176.094 0.013 0.000 1.047 175 V CA 2.256 64.624 62.300 0.112 0.000 1.035 175 V CB -0.598 31.257 31.823 0.053 0.000 0.658 175 V HN 0.340 nan 8.190 nan 0.000 0.452 176 R N -0.034 120.467 120.500 0.001 0.000 2.096 176 R HA -0.120 4.222 4.340 0.002 0.000 0.235 176 R C 2.545 178.798 176.300 -0.077 0.000 1.127 176 R CA 1.657 57.737 56.100 -0.032 0.000 0.968 176 R CB -0.452 29.839 30.300 -0.015 0.000 0.861 176 R HN 0.426 nan 8.270 nan 0.000 0.440 177 S N 0.451 116.098 115.700 -0.088 0.000 2.387 177 S HA -0.035 4.436 4.470 0.002 0.000 0.226 177 S C 1.679 176.172 174.600 -0.179 0.000 1.026 177 S CA 0.854 58.981 58.200 -0.121 0.000 0.972 177 S CB 0.062 63.198 63.200 -0.105 0.000 0.814 177 S HN 0.145 nan 8.310 nan 0.000 0.477 178 K N 1.450 121.710 120.400 -0.233 0.000 2.097 178 K HA 0.118 4.439 4.320 0.002 0.000 0.205 178 K C 1.878 178.325 176.600 -0.256 0.000 1.050 178 K CA 0.920 57.058 56.287 -0.249 0.000 0.938 178 K CB -0.577 31.774 32.500 -0.249 0.000 0.718 178 K HN 0.398 nan 8.250 nan 0.000 0.442 179 I N 0.570 121.020 120.570 -0.199 0.000 2.233 179 I HA -0.220 3.951 4.170 0.002 0.000 0.243 179 I C 2.322 178.273 176.117 -0.278 0.000 1.093 179 I CA 1.007 62.141 61.300 -0.277 0.000 1.380 179 I CB -0.385 37.532 38.000 -0.140 0.000 1.067 179 I HN 0.014 nan 8.210 nan 0.000 0.413 180 A N 0.358 123.044 122.820 -0.225 0.000 1.940 180 A HA -0.281 4.040 4.320 0.002 0.000 0.219 180 A C 2.284 179.722 177.584 -0.244 0.000 1.176 180 A CA 1.998 53.892 52.037 -0.239 0.000 0.631 180 A CB -0.667 18.227 19.000 -0.177 0.000 0.814 180 A HN 0.513 nan 8.150 nan 0.000 0.446 181 E N -1.482 118.600 120.200 -0.197 0.000 2.077 181 E HA -0.250 4.101 4.350 0.002 0.000 0.193 181 E C 1.868 178.411 176.600 -0.096 0.000 0.989 181 E CA 1.570 57.883 56.400 -0.145 0.000 0.800 181 E CB -0.350 29.277 29.700 -0.121 0.000 0.746 181 E HN 0.717 nan 8.360 nan 0.000 0.452 182 Y N 1.009 121.113 120.300 -0.327 0.000 2.114 182 Y HA -0.193 4.359 4.550 0.002 0.000 0.284 182 Y C 2.051 177.818 175.900 -0.222 0.000 1.143 182 Y CA 1.984 59.888 58.100 -0.326 0.000 1.135 182 Y CB -0.558 37.429 38.460 -0.788 0.000 0.980 182 Y HN 0.026 nan 8.280 nan 0.000 0.499 183 M N 0.225 119.458 119.600 -0.612 0.000 2.213 183 M HA -0.222 4.259 4.480 0.002 0.000 0.263 183 M C 1.777 177.918 176.300 -0.265 0.000 1.062 183 M CA 1.575 56.478 55.300 -0.661 0.000 1.105 183 M CB -0.407 31.690 32.600 -0.837 0.000 1.385 183 M HN 0.264 nan 8.290 nan 0.000 0.417 184 N N -0.427 118.126 118.700 -0.245 0.000 2.270 184 N HA -0.151 4.590 4.740 0.002 0.000 0.181 184 N C 1.549 177.050 175.510 -0.015 0.000 1.016 184 N CA 1.061 53.973 53.050 -0.229 0.000 0.870 184 N CB -0.501 37.650 38.487 -0.559 0.000 0.979 184 N HN 0.575 nan 8.380 nan 0.000 0.431 185 H N 0.801 119.816 119.070 -0.091 0.000 2.290 185 H HA -0.057 4.500 4.556 0.002 0.000 0.298 185 H C 2.121 177.467 175.328 0.030 0.000 1.087 185 H CA 1.210 57.260 56.048 0.003 0.000 1.291 185 H CB -0.002 29.779 29.762 0.032 0.000 1.369 185 H HN 0.067 nan 8.280 nan 0.000 0.492 186 L N 0.566 121.747 121.223 -0.069 0.000 1.971 186 L HA -0.264 4.077 4.340 0.002 0.000 0.215 186 L C 2.818 179.695 176.870 0.012 0.000 1.072 186 L CA 1.553 56.342 54.840 -0.084 0.000 0.758 186 L CB -0.461 41.554 42.059 -0.074 0.000 0.889 186 L HN 0.404 nan 8.230 nan 0.000 0.433 187 I N -0.182 120.413 120.570 0.043 0.000 2.145 187 I HA -0.371 3.800 4.170 0.002 0.000 0.244 187 I C 2.123 178.298 176.117 0.098 0.000 1.075 187 I CA 1.461 62.780 61.300 0.031 0.000 1.332 187 I CB -0.631 37.402 38.000 0.055 0.000 1.033 187 I HN 0.356 nan 8.210 nan 0.000 0.410 188 D N 0.894 121.388 120.400 0.158 0.000 2.221 188 D HA -0.152 4.490 4.640 0.002 0.000 0.204 188 D C 2.189 178.611 176.300 0.204 0.000 0.982 188 D CA 1.327 55.450 54.000 0.206 0.000 0.857 188 D CB -0.116 40.825 40.800 0.234 0.000 0.934 188 D HN 0.442 nan 8.370 nan 0.000 0.475 189 I N -0.610 120.050 120.570 0.150 0.000 2.353 189 I HA -0.031 4.140 4.170 0.002 0.000 0.248 189 I C 1.675 177.798 176.117 0.009 0.000 1.119 189 I CA 1.137 62.493 61.300 0.094 0.000 1.417 189 I CB 0.090 38.114 38.000 0.040 0.000 1.078 189 I HN 0.112 nan 8.210 nan 0.000 0.421 190 G N 0.344 109.140 108.800 -0.007 0.000 2.456 190 G HA2 -0.094 3.867 3.960 0.002 0.000 0.208 190 G HA3 -0.094 3.867 3.960 0.002 0.000 0.208 190 G C 0.048 174.874 174.900 -0.124 0.000 1.004 190 G CA -0.552 44.504 45.100 -0.073 0.000 0.791 190 G HN 0.010 nan 8.290 nan 0.000 0.537 191 V N 0.956 120.760 119.914 -0.183 0.000 2.872 191 V HA 0.443 4.564 4.120 0.002 0.000 0.307 191 V C 1.637 177.468 176.094 -0.439 0.000 1.072 191 V CA 1.161 63.258 62.300 -0.337 0.000 1.148 191 V CB 1.526 33.116 31.823 -0.388 0.000 0.954 191 V HN 0.780 nan 8.190 nan 0.000 0.490 192 A N 2.395 124.890 122.820 -0.542 0.000 2.252 192 A HA 0.686 5.007 4.320 0.002 0.000 0.213 192 A C 0.911 178.297 177.584 -0.329 0.000 1.188 192 A CA 0.802 52.518 52.037 -0.536 0.000 0.863 192 A CB 0.121 18.904 19.000 -0.362 0.000 0.893 192 A HN 1.374 nan 8.150 nan 0.000 0.495 193 G N -1.929 106.582 108.800 -0.481 0.000 2.335 193 G HA2 0.470 4.431 3.960 0.002 0.000 0.291 193 G HA3 0.470 4.431 3.960 0.002 0.000 0.291 193 G C -1.329 173.020 174.900 -0.920 0.000 1.261 193 G CA -0.587 44.259 45.100 -0.423 0.000 0.871 193 G HN 0.272 nan 8.290 nan 0.000 0.491 194 F N -1.030 118.857 119.950 -0.106 0.000 2.715 194 F HA 0.785 5.313 4.527 0.002 0.000 0.318 194 F C 0.129 175.474 175.800 -0.758 0.000 1.141 194 F CA -0.979 56.851 58.000 -0.283 0.000 0.950 194 F CB 2.144 40.985 39.000 -0.265 0.000 1.374 194 F HN 0.459 nan 8.300 nan 0.000 0.477 195 R N 2.167 122.389 120.500 -0.464 0.000 2.358 195 R HA 0.415 4.756 4.340 0.002 0.000 0.309 195 R C -1.620 174.511 176.300 -0.283 0.000 1.026 195 R CA -0.466 55.153 56.100 -0.802 0.000 0.909 195 R CB 0.448 30.384 30.300 -0.607 0.000 1.153 195 R HN 0.550 nan 8.270 nan 0.000 0.515 196 I N 4.037 124.457 120.570 -0.250 0.000 2.389 196 I HA 0.020 4.191 4.170 0.002 0.000 0.295 196 I C 0.512 176.605 176.117 -0.041 0.000 1.117 196 I CA -0.305 60.925 61.300 -0.116 0.000 1.317 196 I CB -0.047 37.888 38.000 -0.109 0.000 1.431 196 I HN 0.570 nan 8.210 nan 0.000 0.521 197 D N 5.783 126.204 120.400 0.034 0.000 2.424 197 D HA 0.330 4.971 4.640 0.002 0.000 0.244 197 D C 0.913 177.281 176.300 0.112 0.000 1.134 197 D CA 0.389 54.456 54.000 0.111 0.000 0.881 197 D CB 0.764 41.704 40.800 0.233 0.000 1.191 197 D HN 0.765 nan 8.370 nan 0.000 0.445 198 A N 2.872 125.762 122.820 0.117 0.000 2.822 198 A HA -0.235 4.086 4.320 0.002 0.000 0.287 198 A C 1.849 179.452 177.584 0.031 0.000 1.479 198 A CA 1.148 53.280 52.037 0.158 0.000 0.779 198 A CB -2.194 17.009 19.000 0.339 0.000 1.022 198 A HN 0.475 nan 8.150 nan 0.000 0.532 199 S N -0.581 115.064 115.700 -0.091 0.000 2.402 199 S HA -0.211 4.260 4.470 0.002 0.000 0.233 199 S C 1.803 176.224 174.600 -0.298 0.000 1.030 199 S CA 1.648 59.728 58.200 -0.200 0.000 1.003 199 S CB -0.172 62.806 63.200 -0.369 0.000 0.813 199 S HN 0.848 nan 8.310 nan 0.000 0.477 200 K N 0.681 120.838 120.400 -0.404 0.000 2.147 200 K HA -0.138 4.183 4.320 0.002 0.000 0.205 200 K C 1.006 177.343 176.600 -0.437 0.000 1.049 200 K CA 1.145 57.178 56.287 -0.424 0.000 0.936 200 K CB -0.112 32.082 32.500 -0.510 0.000 0.722 200 K HN 0.469 nan 8.250 nan 0.000 0.446 201 H N -0.444 118.580 119.070 -0.077 0.000 2.555 201 H HA 0.178 4.735 4.556 0.002 0.000 0.283 201 H C -0.086 175.156 175.328 -0.144 0.000 1.037 201 H CA 0.398 56.373 56.048 -0.123 0.000 1.169 201 H CB -0.115 29.608 29.762 -0.065 0.000 1.375 201 H HN 0.169 nan 8.280 nan 0.000 0.582 202 M N -0.236 119.323 119.600 -0.069 0.000 2.393 202 M HA 0.178 4.659 4.480 0.002 0.000 0.299 202 M C -1.102 175.176 176.300 -0.036 0.000 1.103 202 M CA -0.790 54.492 55.300 -0.031 0.000 0.910 202 M CB 2.480 35.128 32.600 0.081 0.000 1.659 202 M HN 0.024 nan 8.290 nan 0.000 0.445 203 W N 3.146 124.493 121.300 0.078 0.000 2.251 203 W HA 0.190 4.851 4.660 0.002 0.000 0.327 203 W C -1.802 174.706 176.519 -0.019 0.000 1.361 203 W CA -0.846 56.506 57.345 0.011 0.000 1.234 203 W CB -0.216 29.237 29.460 -0.011 0.000 1.212 203 W HN 0.499 nan 8.180 nan 0.000 0.557 204 P HA -0.259 nan 4.420 nan 0.000 0.216 204 P C 1.807 179.129 177.300 0.038 0.000 1.157 204 P CA 2.803 65.830 63.100 -0.123 0.000 0.880 204 P CB 0.021 31.491 31.700 -0.385 0.000 0.791 205 G N -0.446 108.397 108.800 0.072 0.000 2.469 205 G HA2 -0.286 3.675 3.960 0.002 0.000 0.219 205 G HA3 -0.286 3.675 3.960 0.002 0.000 0.219 205 G C 1.336 176.278 174.900 0.069 0.000 1.150 205 G CA 1.150 46.282 45.100 0.053 0.000 0.763 205 G HN 0.196 nan 8.290 nan 0.000 0.561 206 D N 0.542 121.022 120.400 0.133 0.000 2.097 206 D HA -0.064 4.577 4.640 0.002 0.000 0.195 206 D C 2.605 178.948 176.300 0.072 0.000 0.989 206 D CA 0.506 54.572 54.000 0.112 0.000 0.827 206 D CB -0.209 40.701 40.800 0.183 0.000 0.966 206 D HN 0.357 nan 8.370 nan 0.000 0.456 207 I N 0.902 121.527 120.570 0.091 0.000 2.208 207 I HA -0.271 3.900 4.170 0.002 0.000 0.245 207 I C 2.500 178.631 176.117 0.024 0.000 1.097 207 I CA 1.075 62.409 61.300 0.058 0.000 1.363 207 I CB -0.178 37.890 38.000 0.114 0.000 1.051 207 I HN -0.010 nan 8.210 nan 0.000 0.413 208 K N 1.407 121.828 120.400 0.035 0.000 2.002 208 K HA -0.211 4.111 4.320 0.002 0.000 0.209 208 K C 2.270 178.870 176.600 0.000 0.000 1.048 208 K CA 1.607 57.904 56.287 0.017 0.000 0.930 208 K CB -0.201 32.313 32.500 0.023 0.000 0.714 208 K HN 0.254 nan 8.250 nan 0.000 0.438 209 A N 1.685 124.509 122.820 0.006 0.000 1.903 209 A HA -0.221 4.101 4.320 0.002 0.000 0.219 209 A C 2.134 179.705 177.584 -0.021 0.000 1.191 209 A CA 2.018 54.053 52.037 -0.003 0.000 0.638 209 A CB -0.755 18.248 19.000 0.005 0.000 0.823 209 A HN 0.425 nan 8.150 nan 0.000 0.451 210 I N -0.698 119.854 120.570 -0.031 0.000 2.202 210 I HA -0.221 3.950 4.170 0.002 0.000 0.242 210 I C 2.434 178.495 176.117 -0.093 0.000 1.091 210 I CA 1.009 62.268 61.300 -0.068 0.000 1.368 210 I CB -0.432 37.518 38.000 -0.083 0.000 1.058 210 I HN 0.310 nan 8.210 nan 0.000 0.410 211 L N 0.471 121.646 121.223 -0.080 0.000 2.012 211 L HA -0.262 4.079 4.340 0.002 0.000 0.210 211 L C 2.186 179.022 176.870 -0.056 0.000 1.073 211 L CA 1.401 56.191 54.840 -0.083 0.000 0.748 211 L CB -0.829 41.195 42.059 -0.059 0.000 0.891 211 L HN 0.275 nan 8.230 nan 0.000 0.431 212 D N 0.391 120.771 120.400 -0.034 0.000 2.228 212 D HA -0.189 4.452 4.640 0.002 0.000 0.203 212 D C 1.871 178.160 176.300 -0.017 0.000 0.988 212 D CA 1.243 55.233 54.000 -0.017 0.000 0.864 212 D CB -0.118 40.678 40.800 -0.006 0.000 0.928 212 D HN 0.345 nan 8.370 nan 0.000 0.469 213 K N -0.081 120.296 120.400 -0.039 0.000 2.525 213 K HA 0.098 4.420 4.320 0.002 0.000 0.192 213 K C 0.593 177.155 176.600 -0.064 0.000 1.029 213 K CA -0.024 56.238 56.287 -0.041 0.000 1.029 213 K CB 0.339 32.802 32.500 -0.062 0.000 0.814 213 K HN 0.143 nan 8.250 nan 0.000 0.503 214 L N 0.934 122.117 121.223 -0.067 0.000 2.395 214 L HA 0.170 4.511 4.340 0.002 0.000 0.269 214 L C 0.859 177.748 176.870 0.031 0.000 1.133 214 L CA -0.469 54.317 54.840 -0.090 0.000 0.812 214 L CB 0.612 42.629 42.059 -0.070 0.000 1.125 214 L HN 0.204 nan 8.230 nan 0.000 0.452 215 H N 0.761 119.830 119.070 -0.003 0.000 2.174 215 H HA 0.173 4.730 4.556 0.002 0.000 0.336 215 H C -0.290 175.040 175.328 0.003 0.000 1.810 215 H CA -0.616 55.434 56.048 0.005 0.000 1.416 215 H CB 0.534 30.305 29.762 0.015 0.000 1.688 215 H HN 0.576 nan 8.280 nan 0.000 0.576 216 N N -0.233 118.564 118.700 0.161 0.000 2.472 216 N HA 0.227 4.968 4.740 0.002 0.000 0.289 216 N C -0.661 174.882 175.510 0.056 0.000 1.156 216 N CA -0.693 52.399 53.050 0.071 0.000 0.940 216 N CB 1.362 39.881 38.487 0.052 0.000 1.200 216 N HN 0.186 nan 8.380 nan 0.000 0.511 217 L N 1.327 122.533 121.223 -0.028 0.000 2.516 217 L HA -0.042 4.299 4.340 0.002 0.000 0.288 217 L C 1.011 177.962 176.870 0.134 0.000 1.246 217 L CA 0.004 54.788 54.840 -0.093 0.000 0.844 217 L CB -0.017 41.752 42.059 -0.484 0.000 1.106 217 L HN 0.567 nan 8.230 nan 0.000 0.509 218 N N 1.162 120.021 118.700 0.265 0.000 2.414 218 N HA -0.087 4.654 4.740 0.002 0.000 0.268 218 N C 1.075 176.772 175.510 0.312 0.000 1.286 218 N CA 0.420 53.666 53.050 0.325 0.000 0.896 218 N CB 0.893 39.670 38.487 0.483 0.000 1.093 218 N HN 0.642 nan 8.380 nan 0.000 0.480 219 S N 2.744 118.530 115.700 0.143 0.000 2.520 219 S HA -0.104 4.367 4.470 0.002 0.000 0.249 219 S C 1.105 175.675 174.600 -0.051 0.000 0.983 219 S CA 0.591 58.830 58.200 0.065 0.000 0.958 219 S CB -0.064 63.144 63.200 0.013 0.000 0.750 219 S HN 0.589 nan 8.310 nan 0.000 0.527 220 N N -0.382 118.226 118.700 -0.154 0.000 2.467 220 N HA 0.065 4.806 4.740 0.002 0.000 0.184 220 N C 0.306 175.299 175.510 -0.862 0.000 1.106 220 N CA 0.681 53.371 53.050 -0.601 0.000 0.892 220 N CB 0.028 37.886 38.487 -1.047 0.000 0.969 220 N HN 0.659 nan 8.380 nan 0.000 0.454 221 W N -0.938 120.294 121.300 -0.113 0.000 2.120 221 W HA 0.254 4.915 4.660 0.002 0.000 0.227 221 W C -0.353 175.791 176.519 -0.626 0.000 0.910 221 W CA -0.202 56.912 57.345 -0.385 0.000 1.111 221 W CB 0.209 29.335 29.460 -0.557 0.000 0.887 221 W HN -0.194 nan 8.180 nan 0.000 0.598 222 F N 0.921 120.967 119.950 0.160 0.000 2.575 222 F HA 0.553 5.081 4.527 0.002 0.000 0.330 222 F C -1.857 173.970 175.800 0.045 0.000 1.056 222 F CA -2.278 55.778 58.000 0.094 0.000 0.964 222 F CB 0.012 39.065 39.000 0.088 0.000 1.258 222 F HN -0.473 nan 8.300 nan 0.000 0.484 223 P HA 0.108 nan 4.420 nan 0.000 0.277 223 P C -1.077 176.290 177.300 0.113 0.000 1.276 223 P CA -0.455 62.714 63.100 0.115 0.000 0.788 223 P CB 0.476 32.233 31.700 0.096 0.000 1.114 224 E N -0.124 120.117 120.200 0.068 0.000 2.344 224 E HA 0.384 4.735 4.350 0.002 0.000 0.270 224 E C 0.998 177.632 176.600 0.057 0.000 1.021 224 E CA 1.214 57.647 56.400 0.055 0.000 0.887 224 E CB -0.610 29.110 29.700 0.033 0.000 0.997 224 E HN 0.647 nan 8.360 nan 0.000 0.429 225 G N 3.030 111.862 108.800 0.053 0.000 2.136 225 G HA2 -0.270 3.691 3.960 0.002 0.000 0.242 225 G HA3 -0.270 3.691 3.960 0.002 0.000 0.242 225 G C 0.097 175.026 174.900 0.047 0.000 0.989 225 G CA 0.257 45.384 45.100 0.045 0.000 0.682 225 G HN 0.510 nan 8.290 nan 0.000 0.522 226 S N 1.088 116.824 115.700 0.060 0.000 2.516 226 S HA 0.392 4.863 4.470 0.002 0.000 0.282 226 S C 0.532 175.119 174.600 -0.021 0.000 1.286 226 S CA 0.106 58.330 58.200 0.041 0.000 1.066 226 S CB 1.038 64.286 63.200 0.080 0.000 0.884 226 S HN 0.376 nan 8.310 nan 0.000 0.491 227 K N 3.439 123.828 120.400 -0.020 0.000 2.159 227 K HA 0.340 4.661 4.320 0.002 0.000 0.266 227 K C -2.779 173.791 176.600 -0.050 0.000 0.975 227 K CA -2.366 53.905 56.287 -0.027 0.000 0.865 227 K CB 1.184 33.679 32.500 -0.008 0.000 1.087 227 K HN 0.254 nan 8.250 nan 0.000 0.446 228 P HA -0.095 nan 4.420 nan 0.000 0.261 228 P C -0.453 176.880 177.300 0.055 0.000 1.183 228 P CA 0.031 63.098 63.100 -0.056 0.000 0.761 228 P CB 0.085 31.820 31.700 0.059 0.000 0.785 229 F N 5.771 125.667 119.950 -0.092 0.000 2.538 229 F HA 0.180 4.708 4.527 0.002 0.000 0.371 229 F C -0.176 175.612 175.800 -0.020 0.000 1.087 229 F CA -0.267 57.701 58.000 -0.054 0.000 1.250 229 F CB -0.057 38.931 39.000 -0.019 0.000 1.110 229 F HN 0.153 nan 8.300 nan 0.000 0.570 230 I N 8.954 129.299 120.570 -0.376 0.000 2.439 230 I HA 0.160 4.331 4.170 0.002 0.000 0.283 230 I C -1.238 174.601 176.117 -0.464 0.000 1.023 230 I CA -0.703 60.365 61.300 -0.388 0.000 1.100 230 I CB 0.908 38.811 38.000 -0.162 0.000 1.238 230 I HN 0.559 nan 8.210 nan 0.000 0.445 231 Y N 3.810 123.751 120.300 -0.599 0.000 2.331 231 Y HA 0.720 5.271 4.550 0.002 0.000 0.334 231 Y C -0.575 175.214 175.900 -0.186 0.000 0.960 231 Y CA -1.122 56.736 58.100 -0.403 0.000 1.130 231 Y CB 1.037 39.195 38.460 -0.504 0.000 1.164 231 Y HN 0.492 nan 8.280 nan 0.000 0.458 232 Q N 2.808 122.610 119.800 0.003 0.000 2.290 232 Q HA 0.212 4.553 4.340 0.002 0.000 0.259 232 Q C -0.688 175.317 176.000 0.008 0.000 0.941 232 Q CA -0.851 54.925 55.803 -0.046 0.000 0.912 232 Q CB 2.293 30.989 28.738 -0.070 0.000 1.244 232 Q HN 0.739 nan 8.270 nan 0.000 0.441 233 E N 3.167 123.376 120.200 0.014 0.000 2.081 233 E HA 0.143 4.494 4.350 0.002 0.000 0.270 233 E C -1.317 175.286 176.600 0.006 0.000 1.180 233 E CA -0.093 56.373 56.400 0.111 0.000 0.926 233 E CB 0.405 30.180 29.700 0.124 0.000 1.035 233 E HN 0.344 nan 8.360 nan 0.000 0.418 234 V N 7.187 127.142 119.914 0.067 0.000 2.482 234 V HA 0.283 4.404 4.120 0.002 0.000 0.295 234 V C -0.020 176.124 176.094 0.083 0.000 1.026 234 V CA -0.665 61.589 62.300 -0.076 0.000 0.856 234 V CB 1.635 33.305 31.823 -0.255 0.000 1.001 234 V HN 0.577 nan 8.190 nan 0.000 0.424 235 I N 3.931 124.445 120.570 -0.094 0.000 2.269 235 I HA 0.347 4.518 4.170 0.002 0.000 0.293 235 I C -0.439 175.634 176.117 -0.073 0.000 1.106 235 I CA 0.165 61.345 61.300 -0.200 0.000 1.248 235 I CB 0.555 38.240 38.000 -0.524 0.000 1.444 235 I HN 0.598 nan 8.210 nan 0.000 0.497 236 D N 7.435 127.866 120.400 0.051 0.000 2.440 236 D HA 0.331 4.973 4.640 0.002 0.000 0.252 236 D C -0.213 176.131 176.300 0.073 0.000 1.180 236 D CA -0.333 53.694 54.000 0.045 0.000 0.894 236 D CB 0.949 41.783 40.800 0.057 0.000 1.111 236 D HN 0.388 nan 8.370 nan 0.000 0.544 237 L N 3.687 124.938 121.223 0.046 0.000 3.094 237 L HA 0.535 4.876 4.340 0.002 0.000 0.254 237 L C 1.062 177.960 176.870 0.047 0.000 1.298 237 L CA -0.401 54.477 54.840 0.063 0.000 1.050 237 L CB -0.245 41.849 42.059 0.058 0.000 1.420 237 L HN 0.674 nan 8.230 nan 0.000 0.548 238 G N -0.035 108.791 108.800 0.043 0.000 2.855 238 G HA2 0.002 3.963 3.960 0.002 0.000 0.352 238 G HA3 0.002 3.963 3.960 0.002 0.000 0.352 238 G C 0.685 175.597 174.900 0.020 0.000 1.415 238 G CA -0.194 44.926 45.100 0.033 0.000 0.871 238 G HN 0.741 nan 8.290 nan 0.000 0.543 239 G N -1.386 107.424 108.800 0.018 0.000 2.179 239 G HA2 -0.137 3.824 3.960 0.002 0.000 0.260 239 G HA3 -0.137 3.824 3.960 0.002 0.000 0.260 239 G C 0.217 175.130 174.900 0.021 0.000 0.977 239 G CA 1.780 46.888 45.100 0.014 0.000 0.641 239 G HN 1.378 nan 8.290 nan 0.000 0.533 240 E N -0.062 120.154 120.200 0.026 0.000 2.312 240 E HA 0.435 4.787 4.350 0.002 0.000 0.267 240 E C -1.492 175.129 176.600 0.034 0.000 0.894 240 E CA -1.601 54.822 56.400 0.039 0.000 0.773 240 E CB 2.275 32.005 29.700 0.050 0.000 1.241 240 E HN 0.062 nan 8.360 nan 0.000 0.432 241 P HA -0.041 nan 4.420 nan 0.000 0.221 241 P C 0.297 177.611 177.300 0.024 0.000 1.150 241 P CA 0.998 64.115 63.100 0.028 0.000 0.800 241 P CB 0.484 32.201 31.700 0.029 0.000 0.787 242 I N 0.694 121.280 120.570 0.027 0.000 2.395 242 I HA 0.150 4.321 4.170 0.002 0.000 0.289 242 I C 0.548 176.692 176.117 0.044 0.000 1.023 242 I CA -0.400 60.920 61.300 0.033 0.000 1.350 242 I CB 0.790 38.809 38.000 0.032 0.000 1.409 242 I HN -0.197 nan 8.210 nan 0.000 0.507 243 K N 3.986 124.411 120.400 0.042 0.000 2.316 243 K HA 0.401 4.722 4.320 0.002 0.000 0.251 243 K C 0.617 177.234 176.600 0.029 0.000 0.934 243 K CA -0.686 55.615 56.287 0.023 0.000 0.802 243 K CB 1.992 34.484 32.500 -0.013 0.000 1.171 243 K HN 0.429 nan 8.250 nan 0.000 0.426 244 S N 0.900 116.610 115.700 0.017 0.000 2.381 244 S HA -0.264 4.207 4.470 0.002 0.000 0.230 244 S C 1.967 176.382 174.600 -0.309 0.000 1.052 244 S CA 2.313 60.513 58.200 0.001 0.000 1.068 244 S CB -0.418 62.834 63.200 0.086 0.000 0.918 244 S HN 0.849 nan 8.310 nan 0.000 0.448 245 S N 2.332 117.643 115.700 -0.648 0.000 2.400 245 S HA -0.258 4.213 4.470 0.002 0.000 0.234 245 S C 1.221 175.350 174.600 -0.785 0.000 1.049 245 S CA 1.636 59.004 58.200 -1.388 0.000 1.039 245 S CB -0.913 61.965 63.200 -0.537 0.000 0.856 245 S HN 0.412 nan 8.310 nan 0.000 0.465 246 D N 0.599 120.797 120.400 -0.336 0.000 2.357 246 D HA -0.093 4.548 4.640 0.002 0.000 0.216 246 D C 0.684 176.717 176.300 -0.445 0.000 0.973 246 D CA 1.080 54.894 54.000 -0.310 0.000 0.912 246 D CB -0.320 40.302 40.800 -0.296 0.000 0.900 246 D HN 0.712 nan 8.370 nan 0.000 0.501 247 Y N -1.717 118.471 120.300 -0.187 0.000 2.500 247 Y HA 0.158 4.709 4.550 0.002 0.000 0.246 247 Y C 1.272 177.275 175.900 0.171 0.000 1.146 247 Y CA -0.544 57.552 58.100 -0.007 0.000 1.230 247 Y CB 0.005 38.475 38.460 0.016 0.000 1.214 247 Y HN -0.179 nan 8.280 nan 0.000 0.526 248 F N 0.061 120.139 119.950 0.213 0.000 2.307 248 F HA -0.086 4.442 4.527 0.002 0.000 0.301 248 F C 2.252 178.207 175.800 0.259 0.000 1.076 248 F CA 0.998 59.127 58.000 0.214 0.000 1.383 248 F CB -1.238 37.841 39.000 0.131 0.000 1.055 248 F HN 0.122 nan 8.300 nan 0.000 0.526 249 G N -0.664 108.346 108.800 0.350 0.000 2.534 249 G HA2 -0.183 3.778 3.960 0.002 0.000 0.217 249 G HA3 -0.183 3.778 3.960 0.002 0.000 0.217 249 G C 1.619 176.653 174.900 0.223 0.000 1.128 249 G CA 0.443 45.705 45.100 0.271 0.000 0.784 249 G HN 0.270 nan 8.290 nan 0.000 0.542 250 N N 0.221 119.045 118.700 0.206 0.000 2.415 250 N HA 0.224 4.966 4.740 0.002 0.000 0.174 250 N C 1.130 176.626 175.510 -0.025 0.000 1.048 250 N CA 1.056 54.159 53.050 0.089 0.000 0.895 250 N CB 1.140 39.697 38.487 0.115 0.000 1.036 250 N HN 0.425 nan 8.380 nan 0.000 0.449 251 G N -0.141 108.729 108.800 0.117 0.000 2.368 251 G HA2 0.142 4.103 3.960 0.002 0.000 0.269 251 G HA3 0.142 4.103 3.960 0.002 0.000 0.269 251 G C -1.259 173.839 174.900 0.331 0.000 1.291 251 G CA -0.892 44.214 45.100 0.011 0.000 0.903 251 G HN -0.013 nan 8.290 nan 0.000 0.483 252 R N -1.277 119.359 120.500 0.227 0.000 2.726 252 R HA 0.594 4.935 4.340 0.002 0.000 0.272 252 R C -0.443 175.986 176.300 0.215 0.000 1.097 252 R CA -0.206 56.028 56.100 0.222 0.000 1.198 252 R CB 0.910 31.298 30.300 0.148 0.000 1.114 252 R HN 0.341 nan 8.270 nan 0.000 0.550 253 V N 0.172 120.228 119.914 0.238 0.000 2.876 253 V HA 0.198 4.319 4.120 0.002 0.000 0.312 253 V C -0.249 175.963 176.094 0.196 0.000 1.085 253 V CA -1.032 61.411 62.300 0.239 0.000 0.945 253 V CB 2.187 34.222 31.823 0.354 0.000 1.017 253 V HN 0.947 nan 8.190 nan 0.000 0.428 254 T N 0.155 114.834 114.554 0.209 0.000 2.751 254 T HA 0.287 4.638 4.350 0.002 0.000 0.290 254 T C -0.147 174.641 174.700 0.147 0.000 0.919 254 T CA -0.288 61.941 62.100 0.214 0.000 1.136 254 T CB 0.558 69.605 68.868 0.297 0.000 0.875 254 T HN 0.672 nan 8.240 nan 0.000 0.532 255 E N 2.761 122.948 120.200 -0.022 0.000 1.941 255 E HA 0.269 4.620 4.350 0.002 0.000 0.275 255 E C -0.409 175.990 176.600 -0.335 0.000 1.113 255 E CA -1.004 55.340 56.400 -0.093 0.000 0.878 255 E CB -0.400 29.233 29.700 -0.112 0.000 1.070 255 E HN 0.657 nan 8.360 nan 0.000 0.399 256 F N 3.053 122.950 119.950 -0.089 0.000 2.661 256 F HA 0.064 4.592 4.527 0.002 0.000 0.298 256 F C 1.656 177.354 175.800 -0.169 0.000 1.137 256 F CA 0.521 58.452 58.000 -0.114 0.000 1.454 256 F CB 0.203 39.224 39.000 0.034 0.000 1.103 256 F HN 0.421 nan 8.300 nan 0.000 0.577 257 K N -0.801 119.541 120.400 -0.096 0.000 2.097 257 K HA -0.214 4.107 4.320 0.002 0.000 0.205 257 K C 1.768 178.132 176.600 -0.393 0.000 1.050 257 K CA 1.329 57.523 56.287 -0.155 0.000 0.938 257 K CB -0.551 31.880 32.500 -0.116 0.000 0.718 257 K HN 0.230 nan 8.250 nan 0.000 0.442 258 Y N 1.813 121.563 120.300 -0.917 0.000 1.993 258 Y HA -0.302 4.249 4.550 0.002 0.000 0.267 258 Y C 2.529 178.257 175.900 -0.288 0.000 1.155 258 Y CA 2.108 59.697 58.100 -0.851 0.000 1.105 258 Y CB -0.943 37.057 38.460 -0.767 0.000 0.960 258 Y HN 0.090 nan 8.280 nan 0.000 0.486 259 G N -0.637 108.123 108.800 -0.067 0.000 2.440 259 G HA2 -0.276 3.685 3.960 0.002 0.000 0.218 259 G HA3 -0.276 3.685 3.960 0.002 0.000 0.218 259 G C 1.754 176.656 174.900 0.005 0.000 1.154 259 G CA 1.296 46.381 45.100 -0.024 0.000 0.767 259 G HN 0.697 nan 8.290 nan 0.000 0.552 260 A N 1.140 123.972 122.820 0.021 0.000 1.829 260 A HA -0.069 4.252 4.320 0.002 0.000 0.216 260 A C 2.414 180.038 177.584 0.066 0.000 1.207 260 A CA 2.218 54.296 52.037 0.068 0.000 0.622 260 A CB -0.530 18.531 19.000 0.102 0.000 0.846 260 A HN 0.215 nan 8.150 nan 0.000 0.447 261 K N -0.721 119.755 120.400 0.127 0.000 2.015 261 K HA -0.218 4.103 4.320 0.002 0.000 0.216 261 K C 1.935 178.570 176.600 0.057 0.000 1.052 261 K CA 1.638 58.052 56.287 0.212 0.000 0.937 261 K CB -1.219 31.555 32.500 0.457 0.000 0.719 261 K HN 0.420 nan 8.250 nan 0.000 0.446 262 L N 0.974 122.190 121.223 -0.012 0.000 2.021 262 L HA -0.165 4.177 4.340 0.002 0.000 0.215 262 L C 2.261 178.930 176.870 -0.335 0.000 1.074 262 L CA 2.517 57.123 54.840 -0.390 0.000 0.760 262 L CB -1.241 40.569 42.059 -0.416 0.000 0.889 262 L HN 0.319 nan 8.230 nan 0.000 0.433 263 G N -2.277 106.404 108.800 -0.199 0.000 2.440 263 G HA2 -0.276 3.686 3.960 0.002 0.000 0.218 263 G HA3 -0.276 3.686 3.960 0.002 0.000 0.218 263 G C 1.428 176.148 174.900 -0.301 0.000 1.154 263 G CA 1.244 46.209 45.100 -0.226 0.000 0.767 263 G HN 0.465 nan 8.290 nan 0.000 0.552 264 T N 0.795 115.241 114.554 -0.180 0.000 2.759 264 T HA -0.111 4.240 4.350 0.002 0.000 0.269 264 T C 2.485 177.095 174.700 -0.149 0.000 1.042 264 T CA 1.252 63.281 62.100 -0.119 0.000 1.140 264 T CB -0.212 68.704 68.868 0.079 0.000 0.864 264 T HN 0.085 nan 8.240 nan 0.000 0.455 265 V N 1.439 121.243 119.914 -0.185 0.000 2.379 265 V HA -0.071 4.050 4.120 0.002 0.000 0.245 265 V C 2.436 178.333 176.094 -0.329 0.000 1.044 265 V CA 1.003 63.160 62.300 -0.238 0.000 1.036 265 V CB -0.462 31.143 31.823 -0.363 0.000 0.664 265 V HN 0.419 nan 8.190 nan 0.000 0.453 266 I N 0.197 120.532 120.570 -0.391 0.000 2.315 266 I HA -0.129 4.042 4.170 0.002 0.000 0.248 266 I C 2.468 178.387 176.117 -0.329 0.000 1.117 266 I CA 1.465 62.544 61.300 -0.368 0.000 1.404 266 I CB -1.162 36.626 38.000 -0.354 0.000 1.071 266 I HN 0.303 nan 8.210 nan 0.000 0.419 267 R N 1.148 121.383 120.500 -0.441 0.000 2.316 267 R HA -0.033 4.308 4.340 0.002 0.000 0.202 267 R C 0.273 176.356 176.300 -0.363 0.000 1.029 267 R CA 0.079 55.822 56.100 -0.596 0.000 1.018 267 R CB -0.066 29.405 30.300 -1.382 0.000 0.888 267 R HN 0.269 nan 8.270 nan 0.000 0.471 268 K N -0.526 119.748 120.400 -0.211 0.000 3.096 268 K HA -0.169 4.152 4.320 0.002 0.000 0.266 268 K C -1.043 175.690 176.600 0.221 0.000 1.043 268 K CA 0.488 56.758 56.287 -0.027 0.000 0.758 268 K CB -1.018 31.464 32.500 -0.031 0.000 1.260 268 K HN 0.147 nan 8.250 nan 0.000 0.481 269 W N 0.873 122.149 121.300 -0.040 0.000 2.436 269 W HA 0.287 4.948 4.660 0.002 0.000 0.347 269 W C 0.910 177.428 176.519 -0.002 0.000 1.136 269 W CA -0.903 56.430 57.345 -0.020 0.000 1.286 269 W CB -0.060 29.390 29.460 -0.017 0.000 1.253 269 W HN 0.220 nan 8.180 nan 0.000 0.617 270 N N 0.669 119.494 118.700 0.208 0.000 2.705 270 N HA -0.203 4.539 4.740 0.002 0.000 0.255 270 N C 0.919 176.503 175.510 0.123 0.000 1.008 270 N CA 0.342 53.468 53.050 0.125 0.000 0.742 270 N CB -1.020 37.548 38.487 0.135 0.000 0.906 270 N HN 0.927 nan 8.380 nan 0.000 0.541 271 G N -0.919 107.945 108.800 0.107 0.000 2.230 271 G HA2 -0.401 3.560 3.960 0.002 0.000 0.270 271 G HA3 -0.401 3.560 3.960 0.002 0.000 0.270 271 G C 0.243 175.217 174.900 0.122 0.000 0.987 271 G CA 1.017 46.182 45.100 0.108 0.000 0.664 271 G HN 0.587 nan 8.290 nan 0.000 0.539 272 E N 0.686 120.957 120.200 0.119 0.000 2.404 272 E HA 0.445 4.796 4.350 0.002 0.000 0.261 272 E C 0.807 177.322 176.600 -0.142 0.000 1.074 272 E CA 0.711 57.166 56.400 0.090 0.000 0.917 272 E CB 0.761 30.537 29.700 0.127 0.000 0.965 272 E HN 0.820 nan 8.360 nan 0.000 0.433 273 K N -0.058 120.135 120.400 -0.346 0.000 2.579 273 K HA 0.322 4.643 4.320 0.002 0.000 0.284 273 K C 0.568 176.939 176.600 -0.383 0.000 0.990 273 K CA -0.756 55.268 56.287 -0.437 0.000 0.880 273 K CB 0.648 32.793 32.500 -0.592 0.000 1.488 273 K HN 0.164 nan 8.250 nan 0.000 0.425 274 M N 0.975 120.380 119.600 -0.325 0.000 2.229 274 M HA -0.131 4.350 4.480 0.002 0.000 0.264 274 M C 1.806 178.116 176.300 0.018 0.000 1.063 274 M CA 2.050 57.194 55.300 -0.260 0.000 1.114 274 M CB -0.391 32.016 32.600 -0.323 0.000 1.387 274 M HN 0.837 nan 8.290 nan 0.000 0.420 275 S N -0.187 115.517 115.700 0.006 0.000 2.469 275 S HA -0.144 4.328 4.470 0.002 0.000 0.238 275 S C 1.471 176.375 174.600 0.507 0.000 0.998 275 S CA 0.797 59.178 58.200 0.302 0.000 0.957 275 S CB -0.690 62.590 63.200 0.133 0.000 0.764 275 S HN 0.426 nan 8.310 nan 0.000 0.514 276 Y N 1.327 121.745 120.300 0.198 0.000 2.583 276 Y HA 0.359 4.910 4.550 0.002 0.000 0.293 276 Y C 1.563 177.649 175.900 0.311 0.000 1.157 276 Y CA -0.908 57.329 58.100 0.228 0.000 1.315 276 Y CB -0.786 37.828 38.460 0.256 0.000 1.021 276 Y HN 0.309 nan 8.280 nan 0.000 0.536 277 L N -0.244 121.123 121.223 0.240 0.000 2.645 277 L HA -0.050 4.291 4.340 0.002 0.000 0.235 277 L C 1.735 178.319 176.870 -0.478 0.000 1.150 277 L CA 0.212 54.967 54.840 -0.142 0.000 0.911 277 L CB -0.301 41.541 42.059 -0.361 0.000 1.077 277 L HN 0.131 nan 8.230 nan 0.000 0.438 278 K N 1.263 121.262 120.400 -0.668 0.000 2.001 278 K HA -0.197 4.124 4.320 0.002 0.000 0.223 278 K C 0.937 177.209 176.600 -0.546 0.000 1.055 278 K CA 1.870 57.481 56.287 -1.127 0.000 0.965 278 K CB -0.428 31.717 32.500 -0.592 0.000 0.730 278 K HN 0.398 nan 8.250 nan 0.000 0.449 279 N N 0.852 119.427 118.700 -0.209 0.000 3.052 279 N HA -0.060 4.681 4.740 0.002 0.000 0.302 279 N C -0.876 174.572 175.510 -0.104 0.000 1.332 279 N CA -0.191 52.777 53.050 -0.137 0.000 1.129 279 N CB -0.441 38.015 38.487 -0.051 0.000 1.436 279 N HN 0.308 nan 8.380 nan 0.000 0.536 280 W N 1.369 122.329 121.300 -0.567 0.000 2.210 280 W HA 0.381 5.042 4.660 0.002 0.000 0.330 280 W C 0.338 176.454 176.519 -0.671 0.000 1.334 280 W CA 1.346 58.164 57.345 -0.879 0.000 1.227 280 W CB 0.637 29.526 29.460 -0.952 0.000 1.178 280 W HN 0.522 nan 8.180 nan 0.000 0.560 281 G N 4.060 112.175 108.800 -1.141 0.000 2.236 281 G HA2 -0.246 3.715 3.960 0.002 0.000 0.231 281 G HA3 -0.246 3.715 3.960 0.002 0.000 0.231 281 G C 0.151 174.662 174.900 -0.649 0.000 1.334 281 G CA -0.089 44.491 45.100 -0.866 0.000 1.137 281 G HN 0.421 nan 8.290 nan 0.000 0.482 282 E N 0.539 120.656 120.200 -0.139 0.000 2.267 282 E HA 0.039 4.391 4.350 0.002 0.000 0.197 282 E C 2.441 178.934 176.600 -0.179 0.000 0.998 282 E CA 1.653 58.026 56.400 -0.045 0.000 0.830 282 E CB -0.440 29.307 29.700 0.078 0.000 0.751 282 E HN 0.759 nan 8.360 nan 0.000 0.491 283 G N -0.284 108.396 108.800 -0.201 0.000 2.462 283 G HA2 -0.229 3.733 3.960 0.002 0.000 0.220 283 G HA3 -0.229 3.733 3.960 0.002 0.000 0.220 283 G C 0.481 175.269 174.900 -0.187 0.000 1.121 283 G CA 0.358 45.371 45.100 -0.145 0.000 0.758 283 G HN 0.270 nan 8.290 nan 0.000 0.559 284 W N 0.280 121.122 121.300 -0.764 0.000 3.325 284 W HA 0.465 5.126 4.660 0.002 0.000 0.370 284 W C 1.506 177.527 176.519 -0.830 0.000 1.169 284 W CA -0.496 56.319 57.345 -0.883 0.000 1.874 284 W CB -0.111 28.568 29.460 -1.301 0.000 1.076 284 W HN 0.314 nan 8.180 nan 0.000 0.684 285 G N -0.233 108.341 108.800 -0.377 0.000 2.137 285 G HA2 -0.277 3.684 3.960 0.002 0.000 0.237 285 G HA3 -0.277 3.684 3.960 0.002 0.000 0.237 285 G C -0.222 174.737 174.900 0.097 0.000 1.002 285 G CA -0.637 44.385 45.100 -0.130 0.000 0.702 285 G HN -0.011 nan 8.290 nan 0.000 0.515 286 F N 1.137 121.031 119.950 -0.093 0.000 2.379 286 F HA 0.658 5.187 4.527 0.002 0.000 0.332 286 F C 1.443 177.310 175.800 0.111 0.000 1.096 286 F CA -1.949 56.016 58.000 -0.059 0.000 1.105 286 F CB 0.693 39.491 39.000 -0.337 0.000 1.189 286 F HN 0.315 nan 8.300 nan 0.000 0.515 287 M N 1.884 121.722 119.600 0.396 0.000 2.246 287 M HA 0.217 4.698 4.480 0.002 0.000 0.327 287 M C -2.488 173.965 176.300 0.255 0.000 1.090 287 M CA -1.220 54.291 55.300 0.351 0.000 1.087 287 M CB -0.709 32.148 32.600 0.427 0.000 1.587 287 M HN 0.250 nan 8.290 nan 0.000 0.444 288 P HA -0.112 nan 4.420 nan 0.000 0.259 288 P C 0.506 177.716 177.300 -0.151 0.000 1.155 288 P CA 0.536 63.609 63.100 -0.044 0.000 0.759 288 P CB 0.527 32.110 31.700 -0.196 0.000 0.753 289 S N 3.516 119.116 115.700 -0.166 0.000 2.378 289 S HA -0.233 4.238 4.470 0.002 0.000 0.229 289 S C 1.124 175.490 174.600 -0.389 0.000 1.052 289 S CA 2.035 59.921 58.200 -0.523 0.000 1.084 289 S CB -0.762 62.245 63.200 -0.320 0.000 0.950 289 S HN 0.602 nan 8.310 nan 0.000 0.440 290 D N -0.547 119.704 120.400 -0.248 0.000 2.400 290 D HA 0.061 4.702 4.640 0.002 0.000 0.243 290 D C 1.016 177.190 176.300 -0.210 0.000 1.184 290 D CA 0.005 53.892 54.000 -0.189 0.000 0.853 290 D CB -0.021 40.692 40.800 -0.145 0.000 0.944 290 D HN 0.276 nan 8.370 nan 0.000 0.501 291 R N -0.203 120.136 120.500 -0.269 0.000 2.544 291 R HA 0.293 4.634 4.340 0.002 0.000 0.303 291 R C 0.144 176.376 176.300 -0.114 0.000 0.939 291 R CA -0.185 55.739 56.100 -0.293 0.000 1.102 291 R CB 1.103 30.888 30.300 -0.859 0.000 1.440 291 R HN 0.158 nan 8.270 nan 0.000 0.532 292 A N 1.311 124.053 122.820 -0.129 0.000 2.303 292 A HA 0.591 4.912 4.320 0.002 0.000 0.317 292 A C -0.605 176.964 177.584 -0.026 0.000 1.149 292 A CA -0.407 51.592 52.037 -0.063 0.000 0.822 292 A CB 0.907 19.816 19.000 -0.151 0.000 1.131 292 A HN 0.158 nan 8.150 nan 0.000 0.493 293 L N 4.394 125.624 121.223 0.011 0.000 2.388 293 L HA 0.539 4.880 4.340 0.002 0.000 0.267 293 L C -0.544 176.337 176.870 0.018 0.000 0.995 293 L CA -0.589 54.268 54.840 0.028 0.000 0.864 293 L CB 0.992 43.022 42.059 -0.047 0.000 1.216 293 L HN 0.727 nan 8.230 nan 0.000 0.430 294 V N 2.384 122.235 119.914 -0.105 0.000 3.096 294 V HA 0.799 4.920 4.120 0.002 0.000 0.319 294 V C -0.585 175.446 176.094 -0.105 0.000 1.082 294 V CA -0.372 61.684 62.300 -0.407 0.000 1.022 294 V CB 1.820 33.041 31.823 -1.004 0.000 1.103 294 V HN 0.705 nan 8.190 nan 0.000 0.455 295 F N -1.729 118.022 119.950 -0.332 0.000 2.829 295 F HA 0.691 5.219 4.527 0.002 0.000 0.319 295 F C -0.085 175.701 175.800 -0.022 0.000 1.153 295 F CA -0.762 57.151 58.000 -0.144 0.000 0.912 295 F CB 0.428 39.362 39.000 -0.109 0.000 1.292 295 F HN 0.271 nan 8.300 nan 0.000 0.447 296 V N 0.134 120.146 119.914 0.162 0.000 2.300 296 V HA 0.038 4.160 4.120 0.002 0.000 0.241 296 V C 0.157 176.398 176.094 0.245 0.000 1.034 296 V CA 1.990 64.371 62.300 0.135 0.000 1.021 296 V CB -0.338 31.524 31.823 0.065 0.000 0.662 296 V HN 0.905 nan 8.190 nan 0.000 0.458 297 D N 0.199 120.840 120.400 0.402 0.000 2.575 297 D HA 0.267 4.909 4.640 0.002 0.000 0.236 297 D C -1.008 175.550 176.300 0.430 0.000 1.075 297 D CA -0.600 53.654 54.000 0.423 0.000 0.860 297 D CB 1.813 42.828 40.800 0.358 0.000 1.475 297 D HN 0.331 nan 8.370 nan 0.000 0.474 298 N N -0.507 118.378 118.700 0.309 0.000 2.457 298 N HA 0.052 4.793 4.740 0.002 0.000 0.290 298 N C 1.406 176.934 175.510 0.030 0.000 1.232 298 N CA -0.422 52.657 53.050 0.048 0.000 0.852 298 N CB 0.846 39.186 38.487 -0.245 0.000 1.313 298 N HN 0.612 nan 8.380 nan 0.000 0.522 299 H N -0.238 118.774 119.070 -0.097 0.000 2.357 299 H HA -0.210 4.347 4.556 0.002 0.000 0.296 299 H C 0.562 175.676 175.328 -0.357 0.000 1.108 299 H CA 1.923 57.741 56.048 -0.384 0.000 1.273 299 H CB -0.369 28.953 29.762 -0.734 0.000 1.367 299 H HN 0.690 nan 8.280 nan 0.000 0.498 300 D N 1.837 121.693 120.400 -0.907 0.000 2.077 300 D HA -0.165 4.477 4.640 0.002 0.000 0.197 300 D C 1.918 178.092 176.300 -0.209 0.000 0.983 300 D CA 1.675 55.361 54.000 -0.522 0.000 0.841 300 D CB -0.232 40.359 40.800 -0.349 0.000 0.992 300 D HN 0.576 nan 8.370 nan 0.000 0.450 301 N N 1.065 119.745 118.700 -0.033 0.000 2.443 301 N HA -0.223 4.518 4.740 0.002 0.000 0.184 301 N C 1.684 177.234 175.510 0.068 0.000 1.037 301 N CA 1.404 54.497 53.050 0.072 0.000 0.896 301 N CB -1.022 37.586 38.487 0.203 0.000 0.959 301 N HN 0.496 nan 8.380 nan 0.000 0.442 302 Q N -0.125 119.700 119.800 0.042 0.000 2.439 302 Q HA -0.031 4.310 4.340 0.002 0.000 0.211 302 Q C 1.168 177.235 176.000 0.111 0.000 0.978 302 Q CA 0.852 56.705 55.803 0.083 0.000 0.897 302 Q CB -0.228 28.561 28.738 0.085 0.000 0.956 302 Q HN 0.338 nan 8.270 nan 0.000 0.483 303 R N -0.100 120.422 120.500 0.035 0.000 2.356 303 R HA 0.188 4.530 4.340 0.002 0.000 0.234 303 R C 0.832 177.185 176.300 0.088 0.000 0.929 303 R CA 0.408 56.551 56.100 0.073 0.000 1.084 303 R CB 0.545 30.758 30.300 -0.145 0.000 1.105 303 R HN 0.560 nan 8.270 nan 0.000 0.515 304 G N 0.769 109.602 108.800 0.055 0.000 3.586 304 G HA2 -0.284 3.677 3.960 0.002 0.000 0.212 304 G HA3 -0.284 3.677 3.960 0.002 0.000 0.212 304 G C 0.349 175.197 174.900 -0.087 0.000 1.411 304 G CA -0.276 44.796 45.100 -0.047 0.000 0.898 304 G HN 0.426 nan 8.290 nan 0.000 0.575 305 H N 3.158 122.296 119.070 0.112 0.000 2.813 305 H HA 0.490 5.047 4.556 0.002 0.000 0.312 305 H C 1.388 176.739 175.328 0.039 0.000 1.228 305 H CA 0.679 56.770 56.048 0.072 0.000 1.154 305 H CB -0.418 29.391 29.762 0.078 0.000 1.418 305 H HN 0.651 nan 8.280 nan 0.000 0.525 306 G N -0.452 108.423 108.800 0.125 0.000 2.574 306 G HA2 0.368 4.329 3.960 0.002 0.000 0.248 306 G HA3 0.368 4.329 3.960 0.002 0.000 0.248 306 G C 1.143 176.063 174.900 0.032 0.000 1.422 306 G CA 0.084 45.220 45.100 0.061 0.000 1.051 306 G HN 0.359 nan 8.290 nan 0.000 0.560 307 A N -0.581 122.226 122.820 -0.020 0.000 1.841 307 A HA 0.088 4.409 4.320 0.002 0.000 0.216 307 A C 2.637 180.263 177.584 0.070 0.000 1.199 307 A CA 2.595 54.612 52.037 -0.033 0.000 0.621 307 A CB -1.456 17.480 19.000 -0.108 0.000 0.835 307 A HN 1.216 nan 8.150 nan 0.000 0.445 308 G N -1.377 107.508 108.800 0.141 0.000 2.475 308 G HA2 0.277 4.239 3.960 0.002 0.000 0.220 308 G HA3 0.277 4.239 3.960 0.002 0.000 0.220 308 G C 1.293 176.264 174.900 0.119 0.000 1.125 308 G CA 1.350 46.529 45.100 0.132 0.000 0.755 308 G HN 1.909 nan 8.290 nan 0.000 0.565 309 G N -1.145 107.723 108.800 0.113 0.000 2.545 309 G HA2 0.213 4.174 3.960 0.002 0.000 0.216 309 G HA3 0.213 4.174 3.960 0.002 0.000 0.216 309 G C 1.041 176.003 174.900 0.103 0.000 1.314 309 G CA 0.851 46.021 45.100 0.116 0.000 0.906 309 G HN 1.232 nan 8.290 nan 0.000 0.563 310 A N -0.334 122.556 122.820 0.116 0.000 2.178 310 A HA 0.243 4.564 4.320 0.002 0.000 0.218 310 A C 2.631 180.323 177.584 0.179 0.000 1.157 310 A CA 2.928 55.037 52.037 0.121 0.000 0.689 310 A CB -0.798 18.279 19.000 0.129 0.000 0.787 310 A HN 2.240 nan 8.150 nan 0.000 0.465 311 S N -0.447 115.373 115.700 0.199 0.000 2.453 311 S HA 0.047 4.518 4.470 0.002 0.000 0.231 311 S C 0.756 175.302 174.600 -0.090 0.000 1.005 311 S CA 0.034 58.232 58.200 -0.004 0.000 0.949 311 S CB -0.432 62.832 63.200 0.106 0.000 0.774 311 S HN 0.271 nan 8.310 nan 0.000 0.510 312 I N 2.927 123.507 120.570 0.017 0.000 2.668 312 I HA 0.152 4.323 4.170 0.002 0.000 0.285 312 I C 0.341 176.477 176.117 0.032 0.000 1.168 312 I CA -0.632 60.695 61.300 0.046 0.000 1.424 312 I CB -0.269 37.798 38.000 0.111 0.000 1.377 312 I HN 0.334 nan 8.210 nan 0.000 0.560 313 L N 7.263 128.523 121.223 0.062 0.000 2.326 313 L HA 0.328 4.669 4.340 0.002 0.000 0.278 313 L C 0.775 177.808 176.870 0.271 0.000 1.092 313 L CA -0.183 54.734 54.840 0.129 0.000 0.810 313 L CB 1.197 43.343 42.059 0.145 0.000 1.153 313 L HN 0.754 nan 8.230 nan 0.000 0.439 314 T N -1.680 112.914 114.554 0.067 0.000 2.724 314 T HA 0.342 4.693 4.350 0.002 0.000 0.274 314 T C 0.858 175.012 174.700 -0.910 0.000 0.984 314 T CA -0.613 61.284 62.100 -0.338 0.000 1.024 314 T CB 0.720 69.440 68.868 -0.248 0.000 1.320 314 T HN 0.388 nan 8.240 nan 0.000 0.555 315 F N -1.003 118.378 119.950 -0.948 0.000 2.269 315 F HA 0.186 4.714 4.527 0.002 0.000 0.301 315 F C 1.755 177.462 175.800 -0.156 0.000 1.082 315 F CA -0.227 57.366 58.000 -0.678 0.000 1.360 315 F CB -1.394 37.293 39.000 -0.521 0.000 1.041 315 F HN 0.550 nan 8.300 nan 0.000 0.512 316 W N 1.691 122.661 121.300 -0.551 0.000 2.325 316 W HA -0.158 4.503 4.660 0.002 0.000 0.299 316 W C 0.611 177.117 176.519 -0.022 0.000 1.215 316 W CA 1.462 58.685 57.345 -0.203 0.000 1.244 316 W CB -0.475 28.753 29.460 -0.385 0.000 1.140 316 W HN -0.005 nan 8.180 nan 0.000 0.523 317 D N -0.122 120.386 120.400 0.180 0.000 2.638 317 D HA 0.290 4.931 4.640 0.002 0.000 0.245 317 D C 1.212 177.652 176.300 0.234 0.000 1.176 317 D CA 0.223 54.323 54.000 0.166 0.000 0.996 317 D CB 0.502 41.366 40.800 0.107 0.000 1.012 317 D HN 0.032 nan 8.370 nan 0.000 0.515 318 A N 1.702 124.681 122.820 0.264 0.000 1.892 318 A HA -0.278 4.043 4.320 0.002 0.000 0.218 318 A C 2.206 179.962 177.584 0.287 0.000 1.188 318 A CA 1.420 53.668 52.037 0.352 0.000 0.631 318 A CB -0.255 18.819 19.000 0.123 0.000 0.822 318 A HN 0.314 nan 8.150 nan 0.000 0.447 319 R N -0.372 120.226 120.500 0.164 0.000 2.103 319 R HA -0.076 4.265 4.340 0.002 0.000 0.242 319 R C 1.822 178.208 176.300 0.144 0.000 1.142 319 R CA 1.851 58.035 56.100 0.139 0.000 0.960 319 R CB -0.436 29.916 30.300 0.087 0.000 0.858 319 R HN 0.541 nan 8.270 nan 0.000 0.439 320 L N -1.203 120.096 121.223 0.126 0.000 2.375 320 L HA -0.017 4.324 4.340 0.002 0.000 0.215 320 L C 1.826 178.761 176.870 0.108 0.000 1.108 320 L CA 0.296 55.172 54.840 0.059 0.000 0.830 320 L CB -0.363 41.694 42.059 -0.004 0.000 0.959 320 L HN 0.234 nan 8.230 nan 0.000 0.457 321 Y N 1.592 121.948 120.300 0.095 0.000 2.133 321 Y HA -0.245 4.306 4.550 0.002 0.000 0.287 321 Y C 2.532 178.525 175.900 0.155 0.000 1.134 321 Y CA 1.558 59.741 58.100 0.138 0.000 1.133 321 Y CB -0.086 38.529 38.460 0.259 0.000 0.987 321 Y HN -0.050 nan 8.280 nan 0.000 0.502 322 K N -0.528 120.063 120.400 0.319 0.000 2.074 322 K HA -0.266 4.055 4.320 0.002 0.000 0.209 322 K C 2.261 178.827 176.600 -0.056 0.000 1.048 322 K CA 1.997 58.436 56.287 0.254 0.000 0.926 322 K CB -0.291 32.472 32.500 0.439 0.000 0.713 322 K HN 0.400 nan 8.250 nan 0.000 0.444 323 M N 0.052 119.529 119.600 -0.206 0.000 2.077 323 M HA -0.162 4.319 4.480 0.002 0.000 0.261 323 M C 2.478 178.596 176.300 -0.303 0.000 1.070 323 M CA 1.632 56.612 55.300 -0.535 0.000 1.125 323 M CB -0.407 32.000 32.600 -0.320 0.000 1.339 323 M HN 0.247 nan 8.290 nan 0.000 0.409 324 A N -0.333 122.346 122.820 -0.236 0.000 1.908 324 A HA -0.140 4.182 4.320 0.002 0.000 0.218 324 A C 2.130 179.642 177.584 -0.120 0.000 1.181 324 A CA 1.823 53.725 52.037 -0.225 0.000 0.627 324 A CB -1.065 17.810 19.000 -0.209 0.000 0.818 324 A HN 0.359 nan 8.150 nan 0.000 0.445 325 V N -0.236 119.569 119.914 -0.182 0.000 2.427 325 V HA -0.164 3.957 4.120 0.002 0.000 0.248 325 V C 2.779 178.873 176.094 -0.000 0.000 1.051 325 V CA 1.905 64.129 62.300 -0.126 0.000 1.048 325 V CB -1.361 30.318 31.823 -0.241 0.000 0.666 325 V HN 0.627 nan 8.190 nan 0.000 0.456 326 G N -0.937 107.852 108.800 -0.018 0.000 2.404 326 G HA2 -0.301 3.660 3.960 0.002 0.000 0.215 326 G HA3 -0.301 3.660 3.960 0.002 0.000 0.215 326 G C 1.576 176.569 174.900 0.156 0.000 1.174 326 G CA 0.957 46.089 45.100 0.053 0.000 0.780 326 G HN 0.475 nan 8.290 nan 0.000 0.537 327 F N 0.878 120.860 119.950 0.052 0.000 2.069 327 F HA -0.075 4.454 4.527 0.002 0.000 0.298 327 F C 2.692 178.571 175.800 0.131 0.000 1.113 327 F CA 2.239 60.272 58.000 0.055 0.000 1.214 327 F CB -0.135 38.576 39.000 -0.481 0.000 0.978 327 F HN 0.149 nan 8.300 nan 0.000 0.474 328 M N 0.209 120.012 119.600 0.339 0.000 2.082 328 M HA -0.288 4.193 4.480 0.002 0.000 0.258 328 M C 2.185 178.637 176.300 0.254 0.000 1.071 328 M CA 2.183 57.724 55.300 0.401 0.000 1.103 328 M CB -0.564 32.247 32.600 0.352 0.000 1.307 328 M HN 0.328 nan 8.290 nan 0.000 0.409 329 L N -0.107 121.205 121.223 0.149 0.000 2.079 329 L HA -0.199 4.142 4.340 0.002 0.000 0.210 329 L C 2.672 179.646 176.870 0.173 0.000 1.081 329 L CA 1.304 56.211 54.840 0.110 0.000 0.752 329 L CB -0.945 41.154 42.059 0.067 0.000 0.896 329 L HN 0.457 nan 8.230 nan 0.000 0.433 330 A N -1.942 120.954 122.820 0.126 0.000 2.014 330 A HA -0.143 4.178 4.320 0.002 0.000 0.218 330 A C 1.269 179.132 177.584 0.465 0.000 1.163 330 A CA 0.643 52.799 52.037 0.198 0.000 0.652 330 A CB -0.560 18.339 19.000 -0.169 0.000 0.808 330 A HN 0.353 nan 8.150 nan 0.000 0.449 331 H N 0.477 119.687 119.070 0.233 0.000 2.548 331 H HA 0.195 4.753 4.556 0.002 0.000 0.331 331 H C -1.615 173.841 175.328 0.214 0.000 1.093 331 H CA -1.588 54.559 56.048 0.165 0.000 1.367 331 H CB 1.555 31.262 29.762 -0.091 0.000 1.455 331 H HN 0.086 nan 8.280 nan 0.000 0.519 332 P HA -0.197 nan 4.420 nan 0.000 0.218 332 P C 0.496 177.934 177.300 0.230 0.000 1.148 332 P CA 0.844 64.020 63.100 0.128 0.000 0.822 332 P CB -0.069 31.635 31.700 0.006 0.000 0.784 333 Y N 2.055 122.571 120.300 0.361 0.000 2.805 333 Y HA 0.243 4.794 4.550 0.002 0.000 0.337 333 Y C 1.416 177.373 175.900 0.095 0.000 1.252 333 Y CA 1.317 59.547 58.100 0.217 0.000 1.515 333 Y CB -0.420 38.169 38.460 0.216 0.000 1.305 333 Y HN 0.337 nan 8.280 nan 0.000 0.600 334 G N 4.308 112.644 108.800 -0.773 0.000 2.914 334 G HA2 -0.333 3.628 3.960 0.002 0.000 0.254 334 G HA3 -0.333 3.628 3.960 0.002 0.000 0.254 334 G C -1.158 173.647 174.900 -0.159 0.000 1.449 334 G CA -0.115 44.683 45.100 -0.504 0.000 0.925 334 G HN 1.004 nan 8.290 nan 0.000 0.555 335 F N 1.968 121.800 119.950 -0.198 0.000 2.405 335 F HA 0.620 5.148 4.527 0.002 0.000 0.355 335 F C 1.195 176.915 175.800 -0.133 0.000 1.121 335 F CA 0.031 57.952 58.000 -0.131 0.000 1.112 335 F CB 1.198 40.150 39.000 -0.080 0.000 1.126 335 F HN 0.860 nan 8.300 nan 0.000 0.481 336 T N 4.260 118.523 114.554 -0.486 0.000 2.913 336 T HA 0.460 4.811 4.350 0.002 0.000 0.287 336 T C -0.450 174.187 174.700 -0.105 0.000 1.008 336 T CA -0.870 61.091 62.100 -0.231 0.000 1.067 336 T CB 1.494 70.238 68.868 -0.207 0.000 0.996 336 T HN 0.836 nan 8.240 nan 0.000 0.513 337 R N 1.702 122.220 120.500 0.030 0.000 2.538 337 R HA 0.591 4.932 4.340 0.002 0.000 0.292 337 R C -1.892 174.483 176.300 0.125 0.000 1.008 337 R CA -0.720 55.433 56.100 0.088 0.000 0.896 337 R CB 1.882 32.208 30.300 0.043 0.000 1.187 337 R HN 0.615 nan 8.270 nan 0.000 0.440 338 V N 5.176 125.181 119.914 0.152 0.000 2.483 338 V HA 0.396 4.517 4.120 0.002 0.000 0.295 338 V C 0.241 176.459 176.094 0.206 0.000 1.035 338 V CA -0.810 61.599 62.300 0.182 0.000 0.896 338 V CB 1.589 33.543 31.823 0.218 0.000 0.986 338 V HN 0.813 nan 8.190 nan 0.000 0.447 339 M N 3.480 123.220 119.600 0.232 0.000 2.288 339 M HA 0.523 5.004 4.480 0.002 0.000 0.334 339 M C -0.077 176.338 176.300 0.192 0.000 1.150 339 M CA 0.726 56.170 55.300 0.240 0.000 1.118 339 M CB 1.529 34.310 32.600 0.301 0.000 1.501 339 M HN 0.623 nan 8.290 nan 0.000 0.462 340 S N 2.151 117.934 115.700 0.139 0.000 2.673 340 S HA 0.625 5.096 4.470 0.002 0.000 0.256 340 S C -1.091 173.667 174.600 0.262 0.000 1.141 340 S CA -0.680 57.610 58.200 0.151 0.000 1.109 340 S CB 0.437 63.660 63.200 0.039 0.000 1.101 340 S HN 0.865 nan 8.310 nan 0.000 0.471 341 S N 2.930 118.782 115.700 0.254 0.000 2.647 341 S HA 0.799 5.270 4.470 0.002 0.000 0.284 341 S C -0.942 173.875 174.600 0.362 0.000 1.134 341 S CA -0.642 57.757 58.200 0.331 0.000 1.027 341 S CB 0.318 63.702 63.200 0.306 0.000 1.180 341 S HN 0.809 nan 8.310 nan 0.000 0.521 342 Y N -1.253 119.211 120.300 0.272 0.000 2.553 342 Y HA 0.728 5.279 4.550 0.002 0.000 0.347 342 Y C -0.520 175.398 175.900 0.031 0.000 1.019 342 Y CA -1.371 56.737 58.100 0.015 0.000 1.032 342 Y CB 0.793 39.100 38.460 -0.254 0.000 1.284 342 Y HN 0.497 nan 8.280 nan 0.000 0.466 343 R N 1.780 122.299 120.500 0.031 0.000 2.539 343 R HA 0.478 4.819 4.340 0.002 0.000 0.275 343 R C -1.651 174.857 176.300 0.347 0.000 1.077 343 R CA -0.236 55.858 56.100 -0.010 0.000 1.097 343 R CB 0.727 30.919 30.300 -0.180 0.000 1.018 343 R HN 0.945 nan 8.270 nan 0.000 0.483 344 W N 3.737 125.162 121.300 0.209 0.000 3.213 344 W HA 0.399 5.060 4.660 0.002 0.000 0.318 344 W C -2.621 174.020 176.519 0.204 0.000 1.248 344 W CA -2.254 55.200 57.345 0.181 0.000 1.187 344 W CB 0.528 30.081 29.460 0.155 0.000 1.403 344 W HN 0.411 nan 8.180 nan 0.000 0.556 345 P HA -0.062 nan 4.420 nan 0.000 0.232 345 P C -0.050 177.291 177.300 0.068 0.000 1.606 345 P CA 0.190 63.350 63.100 0.101 0.000 1.105 345 P CB -0.047 31.713 31.700 0.101 0.000 1.919 346 R N 2.329 122.678 120.500 -0.252 0.000 2.446 346 R HA 0.040 4.381 4.340 0.002 0.000 0.314 346 R C -1.037 175.139 176.300 -0.206 0.000 1.003 346 R CA 0.028 55.891 56.100 -0.395 0.000 1.018 346 R CB -0.241 29.407 30.300 -1.086 0.000 0.945 346 R HN 0.338 nan 8.270 nan 0.000 0.419 347 Y N 6.130 126.261 120.300 -0.281 0.000 2.402 347 Y HA 0.288 4.839 4.550 0.002 0.000 0.325 347 Y C -1.355 174.448 175.900 -0.162 0.000 1.009 347 Y CA -1.140 56.861 58.100 -0.166 0.000 1.278 347 Y CB 0.573 39.020 38.460 -0.022 0.000 1.105 347 Y HN 0.472 nan 8.280 nan 0.000 0.476 348 F N 3.715 123.431 119.950 -0.389 0.000 2.429 348 F HA 0.331 4.859 4.527 0.002 0.000 0.348 348 F C 0.263 175.754 175.800 -0.515 0.000 1.109 348 F CA -0.061 57.733 58.000 -0.343 0.000 1.232 348 F CB 1.138 39.991 39.000 -0.245 0.000 1.157 348 F HN 0.467 nan 8.300 nan 0.000 0.564 349 E N 2.857 123.041 120.200 -0.026 0.000 2.294 349 E HA 0.175 4.526 4.350 0.002 0.000 0.272 349 E C -0.924 175.700 176.600 0.041 0.000 0.896 349 E CA -0.733 55.627 56.400 -0.067 0.000 0.802 349 E CB 0.581 30.260 29.700 -0.034 0.000 1.267 349 E HN 0.769 nan 8.360 nan 0.000 0.406 350 N N 3.443 122.150 118.700 0.012 0.000 2.684 350 N HA -0.336 4.405 4.740 0.002 0.000 0.284 350 N C 0.740 176.282 175.510 0.053 0.000 1.067 350 N CA 0.463 53.525 53.050 0.019 0.000 0.791 350 N CB -1.151 37.351 38.487 0.026 0.000 0.934 350 N HN 0.900 nan 8.380 nan 0.000 0.566 351 G N -0.080 108.743 108.800 0.039 0.000 2.383 351 G HA2 -0.382 3.579 3.960 0.002 0.000 0.229 351 G HA3 -0.382 3.579 3.960 0.002 0.000 0.229 351 G C 0.015 175.088 174.900 0.288 0.000 1.089 351 G CA 0.820 45.985 45.100 0.109 0.000 0.640 351 G HN 0.808 nan 8.290 nan 0.000 0.510 352 K N 0.606 121.207 120.400 0.334 0.000 2.350 352 K HA 0.508 4.829 4.320 0.002 0.000 0.241 352 K C -1.567 175.279 176.600 0.409 0.000 0.994 352 K CA -0.730 55.828 56.287 0.452 0.000 0.839 352 K CB 1.504 34.242 32.500 0.396 0.000 1.244 352 K HN 0.009 nan 8.250 nan 0.000 0.443 353 D N 2.426 122.990 120.400 0.275 0.000 2.411 353 D HA 0.059 4.700 4.640 0.002 0.000 0.225 353 D C 1.037 177.422 176.300 0.143 0.000 1.156 353 D CA -0.292 53.674 54.000 -0.058 0.000 0.874 353 D CB 1.262 41.947 40.800 -0.192 0.000 1.034 353 D HN 0.386 nan 8.370 nan 0.000 0.502 354 V N 1.845 121.865 119.914 0.176 0.000 3.330 354 V HA -0.036 4.085 4.120 0.002 0.000 0.273 354 V C 0.666 177.006 176.094 0.410 0.000 1.179 354 V CA 0.918 63.413 62.300 0.324 0.000 1.174 354 V CB -0.493 31.545 31.823 0.358 0.000 0.794 354 V HN 0.321 nan 8.190 nan 0.000 0.527 355 N N 0.969 119.792 118.700 0.205 0.000 2.197 355 N HA 0.082 4.824 4.740 0.002 0.000 0.228 355 N C 0.785 176.107 175.510 -0.315 0.000 1.212 355 N CA 0.726 53.703 53.050 -0.122 0.000 0.883 355 N CB 0.304 38.798 38.487 0.012 0.000 1.107 355 N HN 0.775 nan 8.380 nan 0.000 0.519 356 D N -0.271 120.115 120.400 -0.024 0.000 2.403 356 D HA -0.144 4.497 4.640 0.002 0.000 0.227 356 D C 1.489 177.866 176.300 0.129 0.000 0.995 356 D CA 0.230 54.136 54.000 -0.156 0.000 0.928 356 D CB -0.523 40.319 40.800 0.069 0.000 0.887 356 D HN 0.522 nan 8.370 nan 0.000 0.529 357 W N 0.220 121.765 121.300 0.408 0.000 2.812 357 W HA 0.282 4.943 4.660 0.002 0.000 0.263 357 W C -0.165 176.647 176.519 0.488 0.000 1.284 357 W CA -0.625 57.142 57.345 0.704 0.000 1.430 357 W CB -0.666 29.135 29.460 0.569 0.000 1.088 357 W HN -0.296 nan 8.180 nan 0.000 0.623 358 V N 3.287 122.721 119.914 -0.798 0.000 2.790 358 V HA 0.060 4.181 4.120 0.002 0.000 0.304 358 V C 1.468 177.577 176.094 0.025 0.000 1.142 358 V CA 1.314 63.197 62.300 -0.695 0.000 1.282 358 V CB -0.173 31.262 31.823 -0.646 0.000 0.877 358 V HN 0.212 nan 8.190 nan 0.000 0.504 359 G N 6.628 115.484 108.800 0.093 0.000 2.494 359 G HA2 0.478 4.439 3.960 0.002 0.000 0.270 359 G HA3 0.478 4.439 3.960 0.002 0.000 0.270 359 G C -2.391 172.302 174.900 -0.345 0.000 1.423 359 G CA -0.868 44.268 45.100 0.060 0.000 1.055 359 G HN 0.652 nan 8.290 nan 0.000 0.536 360 P HA 0.235 nan 4.420 nan 0.000 0.274 360 P C -2.706 174.092 177.300 -0.836 0.000 1.237 360 P CA -1.145 61.078 63.100 -1.462 0.000 0.793 360 P CB 0.417 31.552 31.700 -0.942 0.000 0.977 361 P HA 0.026 nan 4.420 nan 0.000 0.263 361 P C -0.289 176.805 177.300 -0.343 0.000 1.175 361 P CA 0.843 63.617 63.100 -0.543 0.000 0.761 361 P CB -0.045 31.222 31.700 -0.721 0.000 0.794 362 N N 0.056 118.648 118.700 -0.180 0.000 3.106 362 N HA 0.401 5.142 4.740 0.002 0.000 0.253 362 N C -1.805 173.682 175.510 -0.038 0.000 1.506 362 N CA -0.859 52.138 53.050 -0.088 0.000 0.876 362 N CB 1.092 39.556 38.487 -0.038 0.000 1.452 362 N HN 0.040 nan 8.380 nan 0.000 0.542 363 D N 0.219 120.615 120.400 -0.006 0.000 2.400 363 D HA 0.295 4.936 4.640 0.002 0.000 0.272 363 D C -0.757 175.564 176.300 0.034 0.000 1.220 363 D CA -0.165 53.834 54.000 -0.001 0.000 0.897 363 D CB 0.073 40.867 40.800 -0.010 0.000 1.134 363 D HN 0.603 nan 8.370 nan 0.000 0.507 364 N N 0.980 119.713 118.700 0.054 0.000 2.814 364 N HA -0.155 4.586 4.740 0.002 0.000 0.247 364 N C 0.992 176.703 175.510 0.336 0.000 1.089 364 N CA 1.021 54.144 53.050 0.121 0.000 0.682 364 N CB -1.331 37.199 38.487 0.071 0.000 0.970 364 N HN 0.783 nan 8.380 nan 0.000 0.554 365 G N -2.393 106.675 108.800 0.447 0.000 2.159 365 G HA2 -0.306 3.655 3.960 0.002 0.000 0.256 365 G HA3 -0.306 3.655 3.960 0.002 0.000 0.256 365 G C -0.034 174.888 174.900 0.037 0.000 0.977 365 G CA 0.347 45.589 45.100 0.238 0.000 0.652 365 G HN 0.542 nan 8.290 nan 0.000 0.531 366 V N 2.033 121.974 119.914 0.045 0.000 2.347 366 V HA 0.468 4.589 4.120 0.002 0.000 0.280 366 V C 0.940 177.015 176.094 -0.032 0.000 1.021 366 V CA -0.064 62.230 62.300 -0.010 0.000 0.847 366 V CB 1.428 33.252 31.823 0.001 0.000 0.990 366 V HN 0.318 nan 8.190 nan 0.000 0.444 367 T N 6.160 120.677 114.554 -0.061 0.000 2.871 367 T HA 0.073 4.424 4.350 0.002 0.000 0.296 367 T C 0.316 175.011 174.700 -0.009 0.000 0.998 367 T CA 0.138 62.206 62.100 -0.054 0.000 1.162 367 T CB -0.018 68.818 68.868 -0.054 0.000 0.947 367 T HN 0.528 nan 8.240 nan 0.000 0.536 368 K N 3.151 123.558 120.400 0.012 0.000 2.382 368 K HA 0.090 4.411 4.320 0.002 0.000 0.275 368 K C 0.997 177.688 176.600 0.152 0.000 1.009 368 K CA -0.324 55.997 56.287 0.056 0.000 0.970 368 K CB 0.598 33.106 32.500 0.013 0.000 0.934 368 K HN 0.716 nan 8.250 nan 0.000 0.479 369 E N 0.796 121.018 120.200 0.037 0.000 2.408 369 E HA 0.073 4.424 4.350 0.002 0.000 0.259 369 E C -0.775 175.752 176.600 -0.121 0.000 1.110 369 E CA -0.721 55.633 56.400 -0.076 0.000 0.929 369 E CB 0.634 30.287 29.700 -0.077 0.000 0.971 369 E HN 0.061 nan 8.360 nan 0.000 0.438 370 V N 2.848 122.472 119.914 -0.484 0.000 2.368 370 V HA 0.169 4.290 4.120 0.002 0.000 0.266 370 V C 0.330 176.228 176.094 -0.327 0.000 1.045 370 V CA -0.277 61.590 62.300 -0.722 0.000 0.899 370 V CB 0.421 31.342 31.823 -1.504 0.000 1.006 370 V HN 0.829 nan 8.190 nan 0.000 0.470 371 T N 4.041 118.508 114.554 -0.144 0.000 2.875 371 T HA 0.679 5.030 4.350 0.002 0.000 0.284 371 T C -0.464 174.196 174.700 -0.067 0.000 0.995 371 T CA -0.736 61.316 62.100 -0.080 0.000 1.060 371 T CB 1.437 70.286 68.868 -0.031 0.000 0.967 371 T HN 0.219 nan 8.240 nan 0.000 0.476 372 I N 3.201 123.739 120.570 -0.053 0.000 2.359 372 I HA 0.383 4.555 4.170 0.002 0.000 0.294 372 I C 0.129 176.232 176.117 -0.025 0.000 0.987 372 I CA -0.958 60.316 61.300 -0.043 0.000 1.225 372 I CB 1.214 39.190 38.000 -0.040 0.000 1.366 372 I HN 0.694 nan 8.210 nan 0.000 0.466 373 N N 7.520 126.208 118.700 -0.021 0.000 2.489 373 N HA 0.343 5.084 4.740 0.002 0.000 0.284 373 N C -1.779 173.726 175.510 -0.007 0.000 1.158 373 N CA -1.643 51.400 53.050 -0.011 0.000 0.965 373 N CB 1.067 39.549 38.487 -0.007 0.000 1.195 373 N HN 0.229 nan 8.380 nan 0.000 0.506 374 P HA -0.138 nan 4.420 nan 0.000 0.219 374 P C 0.215 177.519 177.300 0.007 0.000 1.144 374 P CA 1.310 64.412 63.100 0.004 0.000 0.806 374 P CB 0.142 31.845 31.700 0.003 0.000 0.771 375 D N -2.198 118.204 120.400 0.003 0.000 2.395 375 D HA -0.001 4.641 4.640 0.002 0.000 0.226 375 D C 0.481 176.785 176.300 0.006 0.000 1.146 375 D CA 0.817 54.821 54.000 0.006 0.000 0.830 375 D CB -1.054 39.746 40.800 -0.000 0.000 0.958 375 D HN 0.189 nan 8.370 nan 0.000 0.501 376 T N -2.890 111.662 114.554 -0.003 0.000 6.885 376 T HA -0.270 4.081 4.350 0.002 0.000 0.286 376 T C 0.490 175.156 174.700 -0.056 0.000 2.119 376 T CA 1.728 63.809 62.100 -0.031 0.000 3.358 376 T CB -2.969 65.896 68.868 -0.005 0.000 1.764 376 T HN 0.557 nan 8.240 nan 0.000 1.202 377 T N -1.406 113.136 114.554 -0.019 0.000 2.862 377 T HA 0.704 5.056 4.350 0.002 0.000 0.276 377 T C 0.856 175.551 174.700 -0.008 0.000 0.974 377 T CA -0.362 61.741 62.100 0.004 0.000 0.966 377 T CB 1.526 70.410 68.868 0.027 0.000 1.072 377 T HN 0.572 nan 8.240 nan 0.000 0.538 378 c N 0.229 118.843 118.600 0.023 0.000 2.345 378 c HA 0.922 5.493 4.570 0.002 0.000 0.370 378 c C 1.434 175.553 174.090 0.048 0.000 1.209 378 c CA -0.182 56.164 56.329 0.028 0.000 2.133 378 c CB 0.862 43.414 42.510 0.069 0.000 2.293 378 c HN 1.213 nan 8.230 nan 0.000 0.544 379 G N -0.195 108.640 108.800 0.057 0.000 3.122 379 G HA2 0.370 4.331 3.960 0.002 0.000 0.180 379 G HA3 0.370 4.331 3.960 0.002 0.000 0.180 379 G C 0.023 174.977 174.900 0.091 0.000 1.279 379 G CA -0.186 44.944 45.100 0.049 0.000 0.987 379 G HN 0.702 nan 8.290 nan 0.000 0.589 380 N N 0.691 119.411 118.700 0.035 0.000 2.644 380 N HA -0.174 4.568 4.740 0.002 0.000 0.248 380 N C 0.030 175.432 175.510 -0.179 0.000 1.150 380 N CA 1.565 54.603 53.050 -0.021 0.000 0.727 380 N CB -0.427 38.098 38.487 0.064 0.000 1.091 380 N HN 0.659 nan 8.380 nan 0.000 0.556 381 D N -3.758 116.562 120.400 -0.133 0.000 3.091 381 D HA -0.199 4.442 4.640 0.002 0.000 0.216 381 D C -0.748 175.400 176.300 -0.254 0.000 1.129 381 D CA 0.765 54.643 54.000 -0.202 0.000 0.913 381 D CB -1.370 39.283 40.800 -0.245 0.000 1.101 381 D HN 0.475 nan 8.370 nan 0.000 0.426 382 W N 0.281 121.540 121.300 -0.068 0.000 2.335 382 W HA 0.393 5.055 4.660 0.002 0.000 0.307 382 W C 1.673 178.164 176.519 -0.046 0.000 1.117 382 W CA -0.921 56.405 57.345 -0.032 0.000 1.228 382 W CB 0.957 30.338 29.460 -0.132 0.000 1.240 382 W HN -0.274 nan 8.180 nan 0.000 0.468 383 V N 2.312 122.281 119.914 0.092 0.000 2.295 383 V HA -0.287 3.834 4.120 0.002 0.000 0.246 383 V C 1.215 177.338 176.094 0.048 0.000 1.049 383 V CA 1.009 63.242 62.300 -0.111 0.000 1.024 383 V CB -0.872 30.598 31.823 -0.588 0.000 0.648 383 V HN 0.864 nan 8.190 nan 0.000 0.447 384 c N 0.775 119.459 118.600 0.140 0.000 4.234 384 c HA -0.134 4.437 4.570 0.002 0.000 0.308 384 c C 1.572 175.500 174.090 -0.270 0.000 1.286 384 c CA 0.388 56.769 56.329 0.087 0.000 2.102 384 c CB -2.507 40.036 42.510 0.055 0.000 1.311 384 c HN 0.705 nan 8.230 nan 0.000 0.689 385 E N 0.418 120.337 120.200 -0.469 0.000 2.153 385 E HA -0.173 4.178 4.350 0.002 0.000 0.194 385 E C 1.951 178.270 176.600 -0.469 0.000 0.988 385 E CA 1.561 57.243 56.400 -1.197 0.000 0.811 385 E CB -0.177 29.028 29.700 -0.826 0.000 0.746 385 E HN 0.971 nan 8.360 nan 0.000 0.466 386 H N 0.188 119.186 119.070 -0.121 0.000 2.543 386 H HA 0.061 4.618 4.556 0.002 0.000 0.286 386 H C 1.356 176.871 175.328 0.312 0.000 1.037 386 H CA 0.964 57.104 56.048 0.154 0.000 1.250 386 H CB -0.004 29.788 29.762 0.051 0.000 1.373 386 H HN 0.087 nan 8.280 nan 0.000 0.580 387 R N -0.759 119.566 120.500 -0.291 0.000 2.290 387 R HA 0.053 4.394 4.340 0.002 0.000 0.197 387 R C -0.053 176.405 176.300 0.263 0.000 0.913 387 R CA -0.424 55.587 56.100 -0.149 0.000 1.040 387 R CB 0.263 30.246 30.300 -0.529 0.000 0.992 387 R HN 0.102 nan 8.270 nan 0.000 0.500 388 W N 1.899 123.249 121.300 0.083 0.000 2.257 388 W HA 0.038 4.699 4.660 0.002 0.000 0.337 388 W C 1.585 178.200 176.519 0.160 0.000 1.321 388 W CA -0.593 56.822 57.345 0.117 0.000 1.267 388 W CB 0.001 29.555 29.460 0.156 0.000 1.187 388 W HN 0.092 nan 8.180 nan 0.000 0.565 389 R N 1.453 122.142 120.500 0.314 0.000 2.080 389 R HA -0.272 4.069 4.340 0.002 0.000 0.236 389 R C 1.938 178.377 176.300 0.232 0.000 1.137 389 R CA 2.327 58.565 56.100 0.230 0.000 0.943 389 R CB -0.082 30.294 30.300 0.127 0.000 0.846 389 R HN 0.458 nan 8.270 nan 0.000 0.431 390 Q N 0.211 120.148 119.800 0.229 0.000 2.173 390 Q HA -0.182 4.159 4.340 0.002 0.000 0.208 390 Q C 1.961 178.143 176.000 0.304 0.000 0.989 390 Q CA 2.069 58.013 55.803 0.235 0.000 0.872 390 Q CB -0.182 28.738 28.738 0.303 0.000 0.909 390 Q HN 0.492 nan 8.270 nan 0.000 0.420 391 I N -0.680 120.108 120.570 0.364 0.000 2.364 391 I HA -0.143 4.028 4.170 0.002 0.000 0.241 391 I C 2.474 178.746 176.117 0.257 0.000 1.082 391 I CA 0.433 61.914 61.300 0.302 0.000 1.401 391 I CB -0.396 37.792 38.000 0.313 0.000 1.126 391 I HN 0.153 nan 8.210 nan 0.000 0.429 392 R N 1.743 122.442 120.500 0.331 0.000 2.162 392 R HA -0.277 4.064 4.340 0.002 0.000 0.245 392 R C 1.928 178.329 176.300 0.168 0.000 1.129 392 R CA 2.597 58.889 56.100 0.321 0.000 0.940 392 R CB -0.618 29.929 30.300 0.413 0.000 0.875 392 R HN 0.384 nan 8.270 nan 0.000 0.437 393 N N -0.064 118.745 118.700 0.182 0.000 2.166 393 N HA -0.129 4.612 4.740 0.002 0.000 0.186 393 N C 1.728 177.354 175.510 0.193 0.000 1.019 393 N CA 1.320 54.473 53.050 0.171 0.000 0.856 393 N CB -0.252 38.332 38.487 0.162 0.000 0.993 393 N HN 0.261 nan 8.380 nan 0.000 0.426 394 M N 0.190 119.891 119.600 0.168 0.000 2.296 394 M HA 0.009 4.490 4.480 0.002 0.000 0.265 394 M C 1.973 178.343 176.300 0.117 0.000 1.064 394 M CA 0.447 55.842 55.300 0.158 0.000 1.109 394 M CB -0.764 31.895 32.600 0.098 0.000 1.396 394 M HN -0.101 nan 8.290 nan 0.000 0.430 395 V N 1.052 120.973 119.914 0.011 0.000 2.490 395 V HA -0.267 3.854 4.120 0.002 0.000 0.250 395 V C 2.104 178.095 176.094 -0.172 0.000 1.061 395 V CA 1.987 64.185 62.300 -0.170 0.000 1.064 395 V CB -0.733 30.796 31.823 -0.490 0.000 0.670 395 V HN 0.510 nan 8.190 nan 0.000 0.461 396 N N -0.469 118.182 118.700 -0.082 0.000 2.290 396 N HA -0.134 4.607 4.740 0.002 0.000 0.179 396 N C 1.672 177.142 175.510 -0.067 0.000 1.016 396 N CA 1.083 54.081 53.050 -0.087 0.000 0.871 396 N CB -0.313 38.153 38.487 -0.035 0.000 0.987 396 N HN 0.397 nan 8.380 nan 0.000 0.431 397 F N 1.750 121.650 119.950 -0.084 0.000 2.120 397 F HA -0.161 4.368 4.527 0.002 0.000 0.300 397 F C 2.413 178.154 175.800 -0.099 0.000 1.095 397 F CA 1.600 59.566 58.000 -0.057 0.000 1.249 397 F CB -0.394 38.677 39.000 0.118 0.000 0.995 397 F HN 0.007 nan 8.300 nan 0.000 0.480 398 R N 0.513 121.154 120.500 0.235 0.000 2.083 398 R HA -0.220 4.121 4.340 0.002 0.000 0.237 398 R C 2.144 178.393 176.300 -0.086 0.000 1.137 398 R CA 2.234 58.396 56.100 0.102 0.000 0.951 398 R CB -0.622 29.698 30.300 0.033 0.000 0.851 398 R HN 0.500 nan 8.270 nan 0.000 0.434 399 N N -0.588 118.033 118.700 -0.132 0.000 2.036 399 N HA -0.197 4.544 4.740 0.002 0.000 0.195 399 N C 1.802 177.195 175.510 -0.194 0.000 1.037 399 N CA 1.697 54.653 53.050 -0.157 0.000 0.855 399 N CB -0.144 38.247 38.487 -0.160 0.000 1.033 399 N HN 0.017 nan 8.380 nan 0.000 0.423 400 V N 1.307 121.044 119.914 -0.295 0.000 2.332 400 V HA -0.171 3.950 4.120 0.002 0.000 0.248 400 V C 2.055 177.970 176.094 -0.298 0.000 1.055 400 V CA 1.689 63.777 62.300 -0.354 0.000 1.038 400 V CB -0.576 30.857 31.823 -0.650 0.000 0.651 400 V HN 0.358 nan 8.190 nan 0.000 0.450 401 V N -1.901 117.801 119.914 -0.353 0.000 3.577 401 V HA 0.231 4.352 4.120 0.002 0.000 0.294 401 V C 0.578 176.601 176.094 -0.118 0.000 1.317 401 V CA -0.320 61.828 62.300 -0.253 0.000 1.169 401 V CB -0.717 30.899 31.823 -0.345 0.000 1.011 401 V HN 0.429 nan 8.190 nan 0.000 0.426 402 D N 1.561 121.895 120.400 -0.110 0.000 2.525 402 D HA 0.371 5.013 4.640 0.002 0.000 0.235 402 D C 1.531 177.807 176.300 -0.040 0.000 1.137 402 D CA 2.178 56.138 54.000 -0.066 0.000 0.868 402 D CB 0.631 41.386 40.800 -0.075 0.000 1.180 402 D HN 0.513 nan 8.370 nan 0.000 0.465 403 G N 2.714 111.504 108.800 -0.018 0.000 2.304 403 G HA2 -0.273 3.688 3.960 0.002 0.000 0.252 403 G HA3 -0.273 3.688 3.960 0.002 0.000 0.252 403 G C 0.221 175.127 174.900 0.010 0.000 1.014 403 G CA 0.156 45.252 45.100 -0.005 0.000 0.619 403 G HN 0.576 nan 8.290 nan 0.000 0.525 404 Q N 1.764 121.570 119.800 0.011 0.000 2.314 404 Q HA 0.396 4.737 4.340 0.002 0.000 0.258 404 Q C -1.955 174.086 176.000 0.068 0.000 0.954 404 Q CA -1.399 54.423 55.803 0.032 0.000 0.890 404 Q CB 1.324 30.073 28.738 0.019 0.000 1.210 404 Q HN 0.440 nan 8.270 nan 0.000 0.410 405 P HA 0.101 nan 4.420 nan 0.000 0.274 405 P C -0.609 176.801 177.300 0.185 0.000 1.237 405 P CA -0.441 62.731 63.100 0.121 0.000 0.793 405 P CB 0.524 32.286 31.700 0.103 0.000 0.977 406 F N 1.600 121.570 119.950 0.032 0.000 2.495 406 F HA 0.423 4.951 4.527 0.002 0.000 0.365 406 F C 0.438 176.318 175.800 0.133 0.000 1.090 406 F CA 1.226 59.255 58.000 0.047 0.000 1.235 406 F CB 0.526 39.447 39.000 -0.131 0.000 1.119 406 F HN 0.401 nan 8.300 nan 0.000 0.562 407 T N 3.846 118.242 114.554 -0.264 0.000 2.677 407 T HA 0.218 4.570 4.350 0.002 0.000 0.305 407 T C -0.687 174.000 174.700 -0.023 0.000 1.569 407 T CA -0.376 61.661 62.100 -0.104 0.000 0.984 407 T CB 0.744 69.645 68.868 0.055 0.000 1.629 407 T HN 0.737 nan 8.240 nan 0.000 0.494 408 N N 0.608 119.372 118.700 0.106 0.000 2.716 408 N HA -0.137 4.604 4.740 0.002 0.000 0.250 408 N C -0.543 175.143 175.510 0.294 0.000 1.033 408 N CA 0.804 53.981 53.050 0.211 0.000 0.727 408 N CB -0.582 38.050 38.487 0.242 0.000 0.950 408 N HN 0.532 nan 8.380 nan 0.000 0.541 409 W N 1.510 122.843 121.300 0.054 0.000 2.216 409 W HA 0.368 5.029 4.660 0.002 0.000 0.326 409 W C -0.720 175.959 176.519 0.266 0.000 1.319 409 W CA -0.165 57.254 57.345 0.124 0.000 1.213 409 W CB 0.283 29.783 29.460 0.068 0.000 1.171 409 W HN 0.147 nan 8.180 nan 0.000 0.557 410 Y N 5.394 125.280 120.300 -0.690 0.000 2.492 410 Y HA 0.415 4.966 4.550 0.002 0.000 0.346 410 Y C -1.455 173.998 175.900 -0.746 0.000 0.997 410 Y CA -0.978 56.853 58.100 -0.449 0.000 1.025 410 Y CB 1.420 39.821 38.460 -0.100 0.000 1.263 410 Y HN 0.545 nan 8.280 nan 0.000 0.454 411 D N 1.873 121.429 120.400 -1.407 0.000 2.602 411 D HA 0.237 4.878 4.640 0.002 0.000 0.236 411 D C -1.254 174.448 176.300 -0.996 0.000 1.209 411 D CA -0.803 52.608 54.000 -0.982 0.000 0.831 411 D CB 1.228 41.934 40.800 -0.158 0.000 1.478 411 D HN 0.451 nan 8.370 nan 0.000 0.438 412 N N 0.783 119.169 118.700 -0.523 0.000 2.328 412 N HA 0.201 4.942 4.740 0.002 0.000 0.247 412 N C 1.149 176.634 175.510 -0.043 0.000 1.165 412 N CA 0.061 52.995 53.050 -0.194 0.000 0.873 412 N CB 0.340 38.787 38.487 -0.067 0.000 1.125 412 N HN 0.999 nan 8.380 nan 0.000 0.513 413 G N -0.797 107.984 108.800 -0.031 0.000 2.180 413 G HA2 -0.335 3.626 3.960 0.002 0.000 0.263 413 G HA3 -0.335 3.626 3.960 0.002 0.000 0.263 413 G C 0.256 175.175 174.900 0.032 0.000 0.989 413 G CA 1.022 46.159 45.100 0.061 0.000 0.692 413 G HN 0.650 nan 8.290 nan 0.000 0.526 414 S N -1.399 114.278 115.700 -0.037 0.000 4.333 414 S HA 0.495 4.966 4.470 0.002 0.000 0.203 414 S C 1.133 175.614 174.600 -0.199 0.000 1.107 414 S CA 0.361 58.521 58.200 -0.067 0.000 1.753 414 S CB 0.340 63.577 63.200 0.061 0.000 1.009 414 S HN 0.160 nan 8.310 nan 0.000 0.779 415 N N 1.122 119.667 118.700 -0.257 0.000 2.205 415 N HA 0.252 4.993 4.740 0.002 0.000 0.201 415 N C -0.845 174.452 175.510 -0.354 0.000 1.128 415 N CA 0.100 52.962 53.050 -0.313 0.000 0.867 415 N CB 0.564 38.852 38.487 -0.331 0.000 0.996 415 N HN 0.454 nan 8.380 nan 0.000 0.503 416 Q N 1.471 121.008 119.800 -0.439 0.000 2.456 416 Q HA 0.283 4.624 4.340 0.002 0.000 0.234 416 Q C 0.149 175.883 176.000 -0.442 0.000 1.061 416 Q CA -0.374 55.050 55.803 -0.632 0.000 0.896 416 Q CB 1.396 29.405 28.738 -1.216 0.000 1.233 416 Q HN 0.058 nan 8.270 nan 0.000 0.506 417 V N -0.881 118.903 119.914 -0.216 0.000 3.240 417 V HA 1.038 5.159 4.120 0.002 0.000 0.306 417 V C -0.552 175.526 176.094 -0.027 0.000 1.227 417 V CA -0.779 61.334 62.300 -0.311 0.000 1.047 417 V CB 1.726 33.278 31.823 -0.452 0.000 1.203 417 V HN 0.675 nan 8.190 nan 0.000 0.471 418 A N 0.516 123.202 122.820 -0.225 0.000 2.592 418 A HA 0.722 5.044 4.320 0.002 0.000 0.300 418 A C -1.241 176.199 177.584 -0.240 0.000 0.994 418 A CA -0.029 51.853 52.037 -0.258 0.000 0.707 418 A CB 0.429 19.277 19.000 -0.252 0.000 1.273 418 A HN 2.486 nan 8.150 nan 0.000 0.413 419 F N -0.539 119.118 119.950 -0.489 0.000 2.741 419 F HA 0.899 5.427 4.527 0.002 0.000 0.311 419 F C -0.006 175.580 175.800 -0.356 0.000 1.149 419 F CA -0.295 57.538 58.000 -0.279 0.000 0.930 419 F CB 0.802 39.754 39.000 -0.080 0.000 1.312 419 F HN 1.345 nan 8.300 nan 0.000 0.450 420 G N 0.630 109.492 108.800 0.103 0.000 2.630 420 G HA2 0.657 4.618 3.960 0.002 0.000 0.296 420 G HA3 0.657 4.618 3.960 0.002 0.000 0.296 420 G C -1.646 173.402 174.900 0.247 0.000 1.285 420 G CA -1.333 43.883 45.100 0.193 0.000 0.958 420 G HN 0.594 nan 8.290 nan 0.000 0.479 421 R N 0.575 121.203 120.500 0.213 0.000 2.287 421 R HA 0.473 4.814 4.340 0.002 0.000 0.316 421 R C 1.009 177.366 176.300 0.095 0.000 1.050 421 R CA 0.131 56.335 56.100 0.173 0.000 0.983 421 R CB 0.343 30.733 30.300 0.150 0.000 1.140 421 R HN 1.214 nan 8.270 nan 0.000 0.528 422 G N 3.875 112.731 108.800 0.095 0.000 2.634 422 G HA2 -0.438 3.523 3.960 0.002 0.000 0.309 422 G HA3 -0.438 3.523 3.960 0.002 0.000 0.309 422 G C 0.320 175.250 174.900 0.050 0.000 1.265 422 G CA 0.715 45.852 45.100 0.062 0.000 0.998 422 G HN 0.801 nan 8.290 nan 0.000 0.551 423 N N -0.109 118.608 118.700 0.029 0.000 2.328 423 N HA 0.334 5.075 4.740 0.002 0.000 0.247 423 N C 1.197 176.718 175.510 0.019 0.000 1.165 423 N CA -0.256 52.806 53.050 0.020 0.000 0.873 423 N CB 0.476 38.975 38.487 0.019 0.000 1.125 423 N HN 0.518 nan 8.380 nan 0.000 0.513 424 R N -0.023 120.479 120.500 0.003 0.000 2.509 424 R HA 0.272 4.613 4.340 0.002 0.000 0.297 424 R C 0.068 176.336 176.300 -0.053 0.000 0.951 424 R CA -0.044 56.046 56.100 -0.016 0.000 1.103 424 R CB 1.595 31.855 30.300 -0.067 0.000 1.283 424 R HN 0.223 nan 8.270 nan 0.000 0.534 425 G N 0.623 109.406 108.800 -0.028 0.000 2.632 425 G HA2 0.502 4.463 3.960 0.002 0.000 0.292 425 G HA3 0.502 4.463 3.960 0.002 0.000 0.292 425 G C -2.126 172.906 174.900 0.220 0.000 1.465 425 G CA -0.407 44.690 45.100 -0.006 0.000 0.824 425 G HN 0.006 nan 8.290 nan 0.000 0.509 426 F N 0.308 120.317 119.950 0.098 0.000 2.650 426 F HA 0.803 5.331 4.527 0.002 0.000 0.310 426 F C -1.366 174.360 175.800 -0.124 0.000 1.112 426 F CA -1.046 56.920 58.000 -0.058 0.000 0.986 426 F CB 2.021 40.946 39.000 -0.124 0.000 1.285 426 F HN 0.549 nan 8.300 nan 0.000 0.440 427 I N 5.325 125.276 120.570 -1.031 0.000 2.656 427 I HA 0.721 4.892 4.170 0.002 0.000 0.292 427 I C -1.820 173.652 176.117 -1.075 0.000 1.144 427 I CA -0.742 60.013 61.300 -0.909 0.000 1.038 427 I CB 1.974 39.451 38.000 -0.872 0.000 1.244 427 I HN 0.385 nan 8.210 nan 0.000 0.420 428 V N 6.629 126.030 119.914 -0.855 0.000 2.588 428 V HA 0.549 4.670 4.120 0.002 0.000 0.304 428 V C -0.881 174.948 176.094 -0.440 0.000 1.042 428 V CA -0.558 61.377 62.300 -0.608 0.000 0.877 428 V CB 1.592 32.953 31.823 -0.771 0.000 0.996 428 V HN 0.475 nan 8.190 nan 0.000 0.425 429 F N 2.260 122.201 119.950 -0.015 0.000 2.522 429 F HA 0.639 5.168 4.527 0.002 0.000 0.324 429 F C 0.193 176.028 175.800 0.058 0.000 1.077 429 F CA -0.721 57.307 58.000 0.047 0.000 0.944 429 F CB 2.046 41.027 39.000 -0.031 0.000 1.175 429 F HN 0.557 nan 8.300 nan 0.000 0.468 430 N N 1.253 120.073 118.700 0.200 0.000 2.640 430 N HA 0.181 4.922 4.740 0.002 0.000 0.262 430 N C -1.106 174.352 175.510 -0.087 0.000 1.174 430 N CA -0.242 52.802 53.050 -0.010 0.000 0.791 430 N CB 0.410 38.957 38.487 0.100 0.000 1.279 430 N HN 0.521 nan 8.380 nan 0.000 0.535 431 N N 1.694 120.282 118.700 -0.186 0.000 2.273 431 N HA 0.173 4.915 4.740 0.002 0.000 0.231 431 N C -0.949 174.369 175.510 -0.320 0.000 1.134 431 N CA -0.156 52.774 53.050 -0.200 0.000 0.856 431 N CB 0.298 38.667 38.487 -0.196 0.000 1.068 431 N HN 0.512 nan 8.380 nan 0.000 0.510 432 D N -0.665 119.432 120.400 -0.505 0.000 2.437 432 D HA 0.164 4.805 4.640 0.002 0.000 0.259 432 D C -0.273 175.615 176.300 -0.687 0.000 1.118 432 D CA -0.130 53.354 54.000 -0.861 0.000 1.017 432 D CB 0.909 40.725 40.800 -1.639 0.000 1.120 432 D HN 0.108 nan 8.370 nan 0.000 0.541 433 D N 0.516 120.519 120.400 -0.662 0.000 2.460 433 D HA 0.154 4.795 4.640 0.002 0.000 0.229 433 D C -0.450 175.946 176.300 0.161 0.000 1.170 433 D CA -0.123 53.811 54.000 -0.110 0.000 0.827 433 D CB -0.040 40.828 40.800 0.113 0.000 0.973 433 D HN 0.290 nan 8.370 nan 0.000 0.496 434 W N -0.941 120.370 121.300 0.018 0.000 3.274 434 W HA 0.339 5.000 4.660 0.002 0.000 0.327 434 W C -0.212 176.347 176.519 0.067 0.000 1.172 434 W CA -1.270 56.097 57.345 0.037 0.000 1.217 434 W CB -0.172 29.306 29.460 0.029 0.000 1.376 434 W HN -0.321 nan 8.180 nan 0.000 0.507 435 T N 2.800 117.508 114.554 0.257 0.000 2.872 435 T HA -0.051 4.300 4.350 0.002 0.000 0.292 435 T C -0.722 174.170 174.700 0.320 0.000 1.036 435 T CA 0.529 62.762 62.100 0.221 0.000 1.136 435 T CB -0.080 68.907 68.868 0.199 0.000 1.052 435 T HN 0.453 nan 8.240 nan 0.000 0.512 436 F N 5.541 125.536 119.950 0.075 0.000 2.308 436 F HA 0.559 5.087 4.527 0.002 0.000 0.370 436 F C -0.034 175.811 175.800 0.076 0.000 1.100 436 F CA -1.402 56.644 58.000 0.077 0.000 1.108 436 F CB 0.504 39.510 39.000 0.011 0.000 1.293 436 F HN 0.490 nan 8.300 nan 0.000 0.478 437 S N 7.454 123.362 115.700 0.348 0.000 2.561 437 S HA 0.883 5.354 4.470 0.002 0.000 0.303 437 S C -1.654 172.979 174.600 0.054 0.000 1.110 437 S CA -0.419 57.832 58.200 0.085 0.000 1.034 437 S CB 0.960 64.314 63.200 0.256 0.000 1.010 437 S HN 0.764 nan 8.310 nan 0.000 0.482 438 L N 3.479 124.523 121.223 -0.298 0.000 2.948 438 L HA 0.430 4.771 4.340 0.002 0.000 0.248 438 L C -1.034 175.688 176.870 -0.246 0.000 0.977 438 L CA 0.013 54.773 54.840 -0.134 0.000 1.002 438 L CB 1.653 43.687 42.059 -0.042 0.000 1.519 438 L HN 0.642 nan 8.230 nan 0.000 0.422 439 T N 4.322 118.855 114.554 -0.036 0.000 2.728 439 T HA 0.676 5.027 4.350 0.002 0.000 0.296 439 T C -0.270 174.394 174.700 -0.059 0.000 0.940 439 T CA -0.172 61.916 62.100 -0.020 0.000 1.013 439 T CB 0.144 69.033 68.868 0.035 0.000 0.912 439 T HN 0.412 nan 8.240 nan 0.000 0.484 440 L N 2.708 123.937 121.223 0.009 0.000 2.330 440 L HA 0.535 4.876 4.340 0.002 0.000 0.271 440 L C 0.258 177.057 176.870 -0.119 0.000 1.013 440 L CA -1.312 53.504 54.840 -0.040 0.000 0.816 440 L CB 1.607 43.694 42.059 0.048 0.000 1.287 440 L HN 0.427 nan 8.230 nan 0.000 0.435 441 Q N 0.792 120.497 119.800 -0.159 0.000 2.344 441 Q HA 0.071 4.412 4.340 0.002 0.000 0.253 441 Q C 0.722 176.403 176.000 -0.531 0.000 1.050 441 Q CA 0.054 55.725 55.803 -0.220 0.000 0.912 441 Q CB 1.037 29.720 28.738 -0.092 0.000 1.258 441 Q HN 0.678 nan 8.270 nan 0.000 0.443 442 T N 0.802 114.922 114.554 -0.723 0.000 3.100 442 T HA 0.155 4.506 4.350 0.002 0.000 0.253 442 T C 1.226 175.601 174.700 -0.541 0.000 1.118 442 T CA 0.376 61.720 62.100 -1.261 0.000 1.058 442 T CB -0.369 67.961 68.868 -0.896 0.000 0.953 442 T HN 0.993 nan 8.240 nan 0.000 0.515 443 G N 1.320 109.949 108.800 -0.286 0.000 2.321 443 G HA2 -0.219 3.742 3.960 0.002 0.000 0.287 443 G HA3 -0.219 3.742 3.960 0.002 0.000 0.287 443 G C -0.141 174.700 174.900 -0.098 0.000 1.018 443 G CA 0.774 45.801 45.100 -0.121 0.000 0.855 443 G HN 0.661 nan 8.290 nan 0.000 0.507 444 L N -0.716 120.416 121.223 -0.150 0.000 2.333 444 L HA 0.533 4.874 4.340 0.002 0.000 0.269 444 L C -1.996 174.860 176.870 -0.024 0.000 1.010 444 L CA -2.645 52.128 54.840 -0.112 0.000 0.818 444 L CB 2.040 43.914 42.059 -0.308 0.000 1.306 444 L HN -0.152 nan 8.230 nan 0.000 0.430 445 P HA 0.097 nan 4.420 nan 0.000 0.269 445 P C -0.737 176.660 177.300 0.161 0.000 1.209 445 P CA -0.270 62.892 63.100 0.103 0.000 0.776 445 P CB 0.642 32.412 31.700 0.117 0.000 0.876 446 A N 2.384 125.262 122.820 0.097 0.000 2.520 446 A HA 0.521 4.842 4.320 0.002 0.000 0.235 446 A C 0.838 178.507 177.584 0.142 0.000 1.065 446 A CA 1.180 53.281 52.037 0.107 0.000 0.764 446 A CB -0.805 18.225 19.000 0.050 0.000 1.002 446 A HN 0.765 nan 8.150 nan 0.000 0.502 447 G N -0.566 108.333 108.800 0.164 0.000 2.356 447 G HA2 0.441 4.402 3.960 0.002 0.000 0.288 447 G HA3 0.441 4.402 3.960 0.002 0.000 0.288 447 G C -0.808 174.156 174.900 0.107 0.000 1.302 447 G CA -0.138 45.001 45.100 0.064 0.000 0.887 447 G HN 0.991 nan 8.290 nan 0.000 0.521 448 T N 1.313 115.840 114.554 -0.045 0.000 2.788 448 T HA 0.598 4.949 4.350 0.002 0.000 0.296 448 T C -1.149 173.439 174.700 -0.187 0.000 1.009 448 T CA 0.041 62.123 62.100 -0.029 0.000 0.949 448 T CB 0.395 69.280 68.868 0.027 0.000 0.946 448 T HN 0.364 nan 8.240 nan 0.000 0.453 449 Y N 0.914 121.109 120.300 -0.174 0.000 2.361 449 Y HA 0.419 4.970 4.550 0.002 0.000 0.332 449 Y C 0.724 176.511 175.900 -0.189 0.000 1.101 449 Y CA -1.209 56.800 58.100 -0.151 0.000 1.137 449 Y CB 0.761 39.154 38.460 -0.112 0.000 1.207 449 Y HN 0.544 nan 8.280 nan 0.000 0.463 450 c N 2.360 120.940 118.600 -0.033 0.000 2.435 450 c HA 0.165 4.737 4.570 0.002 0.000 0.375 450 c C 0.309 174.355 174.090 -0.073 0.000 1.281 450 c CA -0.858 55.425 56.329 -0.077 0.000 1.963 450 c CB -0.232 42.228 42.510 -0.082 0.000 2.490 450 c HN 0.780 nan 8.230 nan 0.000 0.557 451 D N 1.701 122.048 120.400 -0.088 0.000 2.338 451 D HA 0.139 4.780 4.640 0.002 0.000 0.255 451 D C 1.026 177.259 176.300 -0.111 0.000 1.237 451 D CA -0.281 53.658 54.000 -0.102 0.000 0.883 451 D CB 0.888 41.615 40.800 -0.121 0.000 1.087 451 D HN 0.455 nan 8.370 nan 0.000 0.485 452 V N 2.640 122.489 119.914 -0.110 0.000 3.623 452 V HA -0.003 4.118 4.120 0.002 0.000 0.274 452 V C 1.245 177.298 176.094 -0.069 0.000 1.244 452 V CA 0.371 62.633 62.300 -0.063 0.000 1.182 452 V CB -0.851 30.969 31.823 -0.005 0.000 0.925 452 V HN 0.514 nan 8.190 nan 0.000 0.462 453 I N 1.774 122.244 120.570 -0.166 0.000 2.685 453 I HA 0.028 4.199 4.170 0.002 0.000 0.251 453 I C 2.638 178.643 176.117 -0.186 0.000 1.102 453 I CA 1.791 62.940 61.300 -0.251 0.000 1.442 453 I CB -0.963 36.681 38.000 -0.593 0.000 1.194 453 I HN 0.559 nan 8.210 nan 0.000 0.448 454 S N 0.001 115.591 115.700 -0.183 0.000 2.522 454 S HA 0.309 4.781 4.470 0.002 0.000 0.227 454 S C 0.991 175.545 174.600 -0.077 0.000 0.986 454 S CA 0.444 58.568 58.200 -0.126 0.000 0.929 454 S CB -0.040 63.087 63.200 -0.122 0.000 0.769 454 S HN 0.493 nan 8.310 nan 0.000 0.529 455 G N -0.294 108.465 108.800 -0.067 0.000 2.500 455 G HA2 0.484 4.445 3.960 0.002 0.000 0.299 455 G HA3 0.484 4.445 3.960 0.002 0.000 0.299 455 G C -2.319 172.566 174.900 -0.024 0.000 1.242 455 G CA -0.574 44.504 45.100 -0.037 0.000 0.859 455 G HN 0.212 nan 8.290 nan 0.000 0.481 456 D N -0.678 119.713 120.400 -0.016 0.000 2.652 456 D HA 0.372 5.013 4.640 0.002 0.000 0.285 456 D C -1.069 175.221 176.300 -0.017 0.000 1.173 456 D CA -0.578 53.419 54.000 -0.005 0.000 0.981 456 D CB 2.598 43.412 40.800 0.022 0.000 1.440 456 D HN 0.413 nan 8.370 nan 0.000 0.485 457 K N 1.612 122.005 120.400 -0.012 0.000 2.316 457 K HA 0.517 4.838 4.320 0.002 0.000 0.267 457 K C -1.229 175.368 176.600 -0.005 0.000 1.025 457 K CA -0.336 55.938 56.287 -0.021 0.000 0.896 457 K CB 0.332 32.813 32.500 -0.033 0.000 1.124 457 K HN 0.372 nan 8.250 nan 0.000 0.451 458 I N 3.489 124.055 120.570 -0.006 0.000 2.533 458 I HA 0.175 4.346 4.170 0.002 0.000 0.290 458 I C -0.255 175.859 176.117 -0.004 0.000 1.056 458 I CA -1.056 60.245 61.300 0.001 0.000 1.057 458 I CB 1.804 39.809 38.000 0.008 0.000 1.240 458 I HN 0.756 nan 8.210 nan 0.000 0.423 459 N N 4.803 123.502 118.700 -0.002 0.000 2.705 459 N HA -0.187 4.554 4.740 0.002 0.000 0.255 459 N C 0.896 176.400 175.510 -0.011 0.000 1.008 459 N CA 1.252 54.299 53.050 -0.005 0.000 0.742 459 N CB -0.540 37.946 38.487 -0.002 0.000 0.906 459 N HN 1.218 nan 8.380 nan 0.000 0.541 460 G N -0.599 108.191 108.800 -0.016 0.000 2.179 460 G HA2 -0.321 3.640 3.960 0.002 0.000 0.257 460 G HA3 -0.321 3.640 3.960 0.002 0.000 0.257 460 G C -0.068 174.817 174.900 -0.025 0.000 1.010 460 G CA 0.609 45.695 45.100 -0.024 0.000 0.736 460 G HN 0.638 nan 8.290 nan 0.000 0.513 461 N N -1.625 117.061 118.700 -0.024 0.000 2.591 461 N HA 0.368 5.109 4.740 0.002 0.000 0.263 461 N C -0.494 174.999 175.510 -0.029 0.000 1.308 461 N CA -0.091 52.944 53.050 -0.024 0.000 0.837 461 N CB 1.501 39.980 38.487 -0.014 0.000 1.548 461 N HN 0.126 nan 8.380 nan 0.000 0.493 462 c N 0.561 119.140 118.600 -0.035 0.000 2.463 462 c HA 0.385 4.956 4.570 0.002 0.000 0.380 462 c C 2.078 176.151 174.090 -0.030 0.000 1.264 462 c CA -0.344 55.960 56.329 -0.042 0.000 2.161 462 c CB 0.301 42.773 42.510 -0.063 0.000 2.515 462 c HN 0.827 nan 8.230 nan 0.000 0.565 463 T N -0.847 113.691 114.554 -0.027 0.000 3.040 463 T HA 0.317 4.668 4.350 0.002 0.000 0.250 463 T C 0.793 175.477 174.700 -0.027 0.000 1.058 463 T CA 0.541 62.629 62.100 -0.020 0.000 0.988 463 T CB 0.166 69.028 68.868 -0.011 0.000 0.993 463 T HN 0.836 nan 8.240 nan 0.000 0.519 464 G N 0.958 109.734 108.800 -0.040 0.000 3.211 464 G HA2 0.669 4.630 3.960 0.002 0.000 0.167 464 G HA3 0.669 4.630 3.960 0.002 0.000 0.167 464 G C -0.568 174.296 174.900 -0.060 0.000 1.212 464 G CA -1.253 43.817 45.100 -0.050 0.000 0.928 464 G HN 0.402 nan 8.290 nan 0.000 0.607 465 I N 0.754 121.279 120.570 -0.075 0.000 2.813 465 I HA 0.145 4.316 4.170 0.002 0.000 0.287 465 I C 0.069 176.111 176.117 -0.124 0.000 1.196 465 I CA 0.531 61.780 61.300 -0.086 0.000 1.421 465 I CB 0.747 38.694 38.000 -0.088 0.000 1.365 465 I HN 0.168 nan 8.210 nan 0.000 0.591 466 K N 5.973 126.268 120.400 -0.176 0.000 2.244 466 K HA 0.574 4.895 4.320 0.002 0.000 0.260 466 K C -1.079 175.194 176.600 -0.546 0.000 0.951 466 K CA -0.705 55.381 56.287 -0.336 0.000 0.826 466 K CB 2.056 34.342 32.500 -0.358 0.000 1.108 466 K HN 0.329 nan 8.250 nan 0.000 0.433 467 I N 3.635 123.891 120.570 -0.524 0.000 2.404 467 I HA 0.246 4.417 4.170 0.002 0.000 0.293 467 I C -0.817 174.959 176.117 -0.568 0.000 0.992 467 I CA -0.848 60.145 61.300 -0.511 0.000 1.149 467 I CB 1.068 38.912 38.000 -0.260 0.000 1.315 467 I HN 0.526 nan 8.210 nan 0.000 0.446 468 Y N 5.221 125.448 120.300 -0.121 0.000 2.369 468 Y HA 0.456 5.007 4.550 0.002 0.000 0.337 468 Y C 0.269 176.110 175.900 -0.098 0.000 0.961 468 Y CA -0.834 57.224 58.100 -0.070 0.000 1.186 468 Y CB 1.324 39.737 38.460 -0.079 0.000 1.139 468 Y HN 0.171 nan 8.280 nan 0.000 0.494 469 V N 3.518 123.486 119.914 0.091 0.000 2.483 469 V HA 0.554 4.676 4.120 0.002 0.000 0.295 469 V C -0.113 176.008 176.094 0.044 0.000 1.035 469 V CA -0.853 61.456 62.300 0.014 0.000 0.896 469 V CB 1.654 33.468 31.823 -0.015 0.000 0.986 469 V HN 0.837 nan 8.190 nan 0.000 0.447 470 S N 1.773 117.472 115.700 -0.002 0.000 2.638 470 S HA 0.376 4.848 4.470 0.002 0.000 0.298 470 S C 0.612 175.208 174.600 -0.006 0.000 1.111 470 S CA -0.787 57.414 58.200 0.001 0.000 1.027 470 S CB 1.539 64.731 63.200 -0.013 0.000 1.064 470 S HN 0.679 nan 8.310 nan 0.000 0.525 471 D N 1.989 122.389 120.400 -0.000 0.000 2.242 471 D HA -0.229 4.412 4.640 0.002 0.000 0.190 471 D C 1.327 177.620 176.300 -0.012 0.000 1.012 471 D CA 2.142 56.141 54.000 -0.002 0.000 0.875 471 D CB -0.491 40.308 40.800 -0.002 0.000 0.922 471 D HN 0.889 nan 8.370 nan 0.000 0.448 472 D N -0.470 119.919 120.400 -0.019 0.000 2.392 472 D HA -0.036 4.605 4.640 0.002 0.000 0.228 472 D C 1.672 177.948 176.300 -0.041 0.000 1.003 472 D CA 1.226 55.211 54.000 -0.024 0.000 0.917 472 D CB -0.388 40.398 40.800 -0.023 0.000 0.890 472 D HN 0.397 nan 8.370 nan 0.000 0.532 473 G N 0.113 108.882 108.800 -0.052 0.000 2.225 473 G HA2 -0.335 3.626 3.960 0.002 0.000 0.254 473 G HA3 -0.335 3.626 3.960 0.002 0.000 0.254 473 G C 0.316 175.133 174.900 -0.138 0.000 0.988 473 G CA 0.343 45.388 45.100 -0.092 0.000 0.625 473 G HN 0.504 nan 8.290 nan 0.000 0.527 474 K N 0.730 121.068 120.400 -0.105 0.000 2.219 474 K HA 0.638 4.959 4.320 0.002 0.000 0.258 474 K C 0.230 176.752 176.600 -0.130 0.000 1.008 474 K CA 0.469 56.687 56.287 -0.114 0.000 0.928 474 K CB 1.173 33.631 32.500 -0.070 0.000 0.983 474 K HN 1.017 nan 8.250 nan 0.000 0.484 475 A N 1.480 124.205 122.820 -0.157 0.000 2.577 475 A HA 0.257 4.578 4.320 0.002 0.000 0.297 475 A C -1.831 175.527 177.584 -0.377 0.000 1.060 475 A CA -0.751 51.120 52.037 -0.277 0.000 0.697 475 A CB 0.828 19.575 19.000 -0.422 0.000 1.281 475 A HN 0.869 nan 8.150 nan 0.000 0.402 476 H N 0.509 119.310 119.070 -0.448 0.000 2.511 476 H HA 0.767 5.325 4.556 0.002 0.000 0.346 476 H C -1.312 173.599 175.328 -0.694 0.000 1.128 476 H CA 0.133 55.957 56.048 -0.373 0.000 1.342 476 H CB 0.527 30.172 29.762 -0.196 0.000 1.470 476 H HN 0.460 nan 8.280 nan 0.000 0.546 477 F N 1.309 120.728 119.950 -0.886 0.000 2.588 477 F HA 0.445 4.973 4.527 0.002 0.000 0.314 477 F C -0.307 175.094 175.800 -0.665 0.000 1.069 477 F CA -0.799 56.846 58.000 -0.591 0.000 0.931 477 F CB 2.380 41.047 39.000 -0.556 0.000 1.260 477 F HN 0.442 nan 8.300 nan 0.000 0.465 478 S N 2.696 118.330 115.700 -0.111 0.000 2.737 478 S HA 0.662 5.133 4.470 0.002 0.000 0.269 478 S C -1.290 173.323 174.600 0.022 0.000 1.150 478 S CA -0.324 57.866 58.200 -0.017 0.000 1.077 478 S CB 0.214 63.490 63.200 0.126 0.000 1.075 478 S HN 0.496 nan 8.310 nan 0.000 0.476 479 I N 3.339 123.941 120.570 0.053 0.000 2.448 479 I HA 0.318 4.489 4.170 0.002 0.000 0.281 479 I C 0.368 176.558 176.117 0.122 0.000 1.027 479 I CA -0.571 60.779 61.300 0.084 0.000 1.111 479 I CB 1.854 39.914 38.000 0.100 0.000 1.236 479 I HN 0.520 nan 8.210 nan 0.000 0.452 480 S N 4.889 120.641 115.700 0.086 0.000 2.549 480 S HA 0.014 4.485 4.470 0.002 0.000 0.283 480 S C 1.586 176.222 174.600 0.060 0.000 1.320 480 S CA -0.484 57.766 58.200 0.083 0.000 1.058 480 S CB 0.474 63.714 63.200 0.065 0.000 0.882 480 S HN 0.763 nan 8.310 nan 0.000 0.498 481 N N 2.993 121.720 118.700 0.046 0.000 2.513 481 N HA -0.131 4.610 4.740 0.002 0.000 0.187 481 N C 0.891 176.409 175.510 0.014 0.000 1.056 481 N CA 1.228 54.276 53.050 -0.003 0.000 0.907 481 N CB -0.446 38.024 38.487 -0.028 0.000 0.954 481 N HN 0.569 nan 8.380 nan 0.000 0.445 482 S N -1.752 113.968 115.700 0.033 0.000 2.664 482 S HA 0.613 5.084 4.470 0.002 0.000 0.245 482 S C 0.548 175.166 174.600 0.029 0.000 1.019 482 S CA -0.516 57.703 58.200 0.031 0.000 0.996 482 S CB 0.102 63.322 63.200 0.034 0.000 0.878 482 S HN 0.504 nan 8.310 nan 0.000 0.493 483 A N 1.587 124.425 122.820 0.031 0.000 2.429 483 A HA 0.408 4.729 4.320 0.002 0.000 0.242 483 A C 1.474 179.067 177.584 0.016 0.000 1.088 483 A CA 0.237 52.286 52.037 0.020 0.000 0.784 483 A CB -0.085 18.926 19.000 0.017 0.000 1.038 483 A HN 0.455 nan 8.150 nan 0.000 0.501 484 E N 0.294 120.493 120.200 -0.001 0.000 2.049 484 E HA -0.151 4.200 4.350 0.002 0.000 0.198 484 E C -0.321 176.285 176.600 0.011 0.000 1.007 484 E CA 2.072 58.468 56.400 -0.006 0.000 0.809 484 E CB 0.080 29.763 29.700 -0.028 0.000 0.749 484 E HN 0.623 nan 8.360 nan 0.000 0.450 485 D N -0.236 120.160 120.400 -0.007 0.000 2.542 485 D HA 0.125 4.766 4.640 0.002 0.000 0.252 485 D C -2.234 174.089 176.300 0.039 0.000 1.222 485 D CA -1.426 52.595 54.000 0.035 0.000 0.895 485 D CB 1.804 42.533 40.800 -0.118 0.000 1.207 485 D HN 0.137 nan 8.370 nan 0.000 0.558 486 P HA 0.012 nan 4.420 nan 0.000 0.279 486 P C -0.587 176.854 177.300 0.235 0.000 1.451 486 P CA 0.080 63.277 63.100 0.162 0.000 0.783 486 P CB -0.680 31.101 31.700 0.135 0.000 1.490 487 F N -1.619 118.249 119.950 -0.136 0.000 2.628 487 F HA 0.633 5.161 4.527 0.002 0.000 0.309 487 F C -1.524 174.077 175.800 -0.331 0.000 1.108 487 F CA -2.274 55.521 58.000 -0.341 0.000 0.971 487 F CB 0.627 39.255 39.000 -0.620 0.000 1.279 487 F HN -0.339 nan 8.300 nan 0.000 0.441 488 I N 2.719 123.020 120.570 -0.449 0.000 2.569 488 I HA 0.855 5.026 4.170 0.002 0.000 0.296 488 I C -0.644 175.236 176.117 -0.395 0.000 1.028 488 I CA -1.219 59.839 61.300 -0.404 0.000 1.082 488 I CB 2.113 40.011 38.000 -0.171 0.000 1.264 488 I HN 1.022 nan 8.210 nan 0.000 0.429 489 A N 6.998 129.639 122.820 -0.298 0.000 2.455 489 A HA 0.887 5.208 4.320 0.002 0.000 0.300 489 A C -0.948 176.627 177.584 -0.015 0.000 1.040 489 A CA -0.475 51.442 52.037 -0.200 0.000 0.697 489 A CB 1.457 20.264 19.000 -0.322 0.000 1.265 489 A HN 0.706 nan 8.150 nan 0.000 0.407 490 I N -0.274 120.367 120.570 0.118 0.000 2.934 490 I HA 0.964 5.135 4.170 0.002 0.000 0.306 490 I C -0.698 175.518 176.117 0.164 0.000 1.110 490 I CA -1.000 60.340 61.300 0.066 0.000 1.019 490 I CB 2.527 40.544 38.000 0.029 0.000 1.227 490 I HN 0.956 nan 8.210 nan 0.000 0.434 491 H N 2.223 121.412 119.070 0.199 0.000 2.981 491 H HA 0.685 5.242 4.556 0.002 0.000 0.327 491 H C 0.277 175.721 175.328 0.193 0.000 1.342 491 H CA -0.430 55.655 56.048 0.062 0.000 1.123 491 H CB 1.000 30.645 29.762 -0.194 0.000 1.851 491 H HN 0.705 nan 8.280 nan 0.000 0.531 492 A N 0.292 123.325 122.820 0.356 0.000 2.009 492 A HA -0.257 4.064 4.320 0.002 0.000 0.222 492 A C 1.512 179.224 177.584 0.214 0.000 1.175 492 A CA 2.196 54.389 52.037 0.260 0.000 0.651 492 A CB -0.841 18.221 19.000 0.103 0.000 0.815 492 A HN 0.799 nan 8.150 nan 0.000 0.459 493 E N -0.271 120.156 120.200 0.379 0.000 2.442 493 E HA -0.009 4.343 4.350 0.002 0.000 0.195 493 E C 1.203 177.914 176.600 0.186 0.000 1.030 493 E CA 0.632 57.173 56.400 0.235 0.000 0.869 493 E CB 0.032 29.822 29.700 0.151 0.000 0.857 493 E HN 0.742 nan 8.360 nan 0.000 0.505 494 S N 0.807 116.565 115.700 0.096 0.000 2.583 494 S HA 0.127 4.598 4.470 0.002 0.000 0.239 494 S C 0.337 174.852 174.600 -0.141 0.000 0.966 494 S CA -0.462 57.683 58.200 -0.092 0.000 0.973 494 S CB -0.057 62.950 63.200 -0.321 0.000 0.794 494 S HN 0.005 nan 8.310 nan 0.000 0.463 495 K N 1.856 122.116 120.400 -0.234 0.000 2.172 495 K HA 0.446 4.768 4.320 0.002 0.000 0.276 495 K C -0.189 176.240 176.600 -0.285 0.000 1.013 495 K CA -0.730 55.239 56.287 -0.530 0.000 0.913 495 K CB 0.669 32.695 32.500 -0.791 0.000 1.055 495 K HN 0.257 nan 8.250 nan 0.000 0.461 496 L N 0.000 121.070 121.223 -0.254 0.000 2.949 496 L HA 0.000 4.341 4.340 0.002 0.000 0.249 496 L CA 0.000 54.754 54.840 -0.144 0.000 0.813 496 L CB 0.000 41.995 42.059 -0.106 0.000 0.961 496 L HN 0.000 nan 8.230 nan 0.000 0.502