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 2z31_1_D DATA FIRST_RESID 2 DATA SEQUENCE DSERHFVVQF QPFcYFTNGT QRIRYVTRYI YNREEYLRFD SDVGEYRAVT DATA SEQUENCE ELGRPDAEYY NKQXXYLERT RAELDTVcRY NYETEVPTSL RRLEQPNVVI DATA SEQUENCE SLSRTEALNH HNTLVcSVTD FYPAKIKVRW FRNGQEETVG VSSTQLIRNG DATA SEQUENCE DWTFQVLVML EMTPRRGEVY TcHVEHPSLK SPITVEWRA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.328 176.300 0.047 0.000 2.045 2 D CA 0.000 54.021 54.000 0.035 0.000 0.868 2 D CB 0.000 40.822 40.800 0.037 0.000 0.688 3 S N -0.109 115.619 115.700 0.045 0.000 2.402 3 S HA -0.115 4.360 4.470 0.009 0.000 0.229 3 S C 1.394 176.029 174.600 0.059 0.000 1.021 3 S CA 0.596 58.832 58.200 0.060 0.000 0.974 3 S CB -0.041 63.188 63.200 0.050 0.000 0.800 3 S HN 0.324 nan 8.310 nan 0.000 0.484 4 E N 1.306 121.524 120.200 0.030 0.000 2.405 4 E HA 0.042 4.397 4.350 0.009 0.000 0.194 4 E C 0.116 176.712 176.600 -0.007 0.000 1.149 4 E CA 0.085 56.492 56.400 0.010 0.000 0.933 4 E CB -0.125 29.568 29.700 -0.011 0.000 1.028 4 E HN 0.310 nan 8.360 nan 0.000 0.487 5 R N 0.998 121.500 120.500 0.002 0.000 2.593 5 R HA 0.095 4.441 4.340 0.009 0.000 0.282 5 R C -0.145 176.032 176.300 -0.205 0.000 1.300 5 R CA -0.319 55.720 56.100 -0.102 0.000 1.221 5 R CB 0.083 30.361 30.300 -0.037 0.000 1.157 5 R HN 0.101 nan 8.270 nan 0.000 0.555 6 H N 1.252 120.105 119.070 -0.362 0.000 2.581 6 H HA 0.324 4.885 4.556 0.009 0.000 0.369 6 H C -0.629 174.258 175.328 -0.736 0.000 1.351 6 H CA 0.646 56.501 56.048 -0.321 0.000 1.434 6 H CB 0.486 30.152 29.762 -0.161 0.000 1.558 6 H HN 0.240 nan 8.280 nan 0.000 0.608 7 F N -0.458 119.282 119.950 -0.350 0.000 2.711 7 F HA 0.498 5.030 4.527 0.008 0.000 0.313 7 F C -0.852 174.817 175.800 -0.220 0.000 1.141 7 F CA -0.672 57.208 58.000 -0.199 0.000 0.941 7 F CB 1.640 40.592 39.000 -0.080 0.000 1.349 7 F HN 0.435 nan 8.300 nan 0.000 0.464 8 V N 1.466 121.463 119.914 0.139 0.000 3.088 8 V HA 0.768 4.893 4.120 0.009 0.000 0.272 8 V C -2.227 173.970 176.094 0.171 0.000 1.611 8 V CA -0.655 61.710 62.300 0.107 0.000 0.990 8 V CB 1.739 33.604 31.823 0.070 0.000 1.234 8 V HN 1.099 nan 8.190 nan 0.000 0.453 9 V N 2.744 122.785 119.914 0.212 0.000 3.040 9 V HA 0.861 4.986 4.120 0.009 0.000 0.312 9 V C -0.890 175.337 176.094 0.222 0.000 1.115 9 V CA -0.601 61.879 62.300 0.299 0.000 0.998 9 V CB 1.947 33.980 31.823 0.350 0.000 1.042 9 V HN 1.077 nan 8.190 nan 0.000 0.433 10 Q N 2.004 121.940 119.800 0.227 0.000 2.359 10 Q HA 0.616 4.961 4.340 0.009 0.000 0.274 10 Q C -1.898 174.192 176.000 0.149 0.000 1.074 10 Q CA -0.411 55.485 55.803 0.155 0.000 0.810 10 Q CB 3.294 32.088 28.738 0.092 0.000 1.342 10 Q HN 0.847 nan 8.270 nan 0.000 0.427 11 F N 2.036 121.954 119.950 -0.053 0.000 2.445 11 F HA 0.360 4.891 4.527 0.006 0.000 0.348 11 F C -1.045 174.631 175.800 -0.207 0.000 1.125 11 F CA -0.206 57.678 58.000 -0.194 0.000 0.983 11 F CB 1.255 40.151 39.000 -0.173 0.000 1.198 11 F HN 0.404 nan 8.300 nan 0.000 0.436 12 Q N 8.676 127.959 119.800 -0.861 0.000 2.401 12 Q HA 0.365 4.710 4.340 0.009 0.000 0.260 12 Q C -2.625 172.692 176.000 -1.137 0.000 1.034 12 Q CA -2.096 53.212 55.803 -0.825 0.000 0.737 12 Q CB 2.232 30.755 28.738 -0.359 0.000 1.227 12 Q HN 0.389 nan 8.270 nan 0.000 0.488 13 P HA 0.406 nan 4.420 nan 0.000 0.290 13 P C -1.099 175.617 177.300 -0.973 0.000 1.275 13 P CA -0.425 62.169 63.100 -0.844 0.000 0.841 13 P CB 1.002 32.460 31.700 -0.403 0.000 1.042 14 F N 0.384 120.203 119.950 -0.219 0.000 2.574 14 F HA 0.305 4.836 4.527 0.007 0.000 0.313 14 F C -0.360 175.296 175.800 -0.240 0.000 1.130 14 F CA -0.458 57.356 58.000 -0.310 0.000 0.936 14 F CB 1.466 40.202 39.000 -0.440 0.000 1.219 14 F HN 0.212 nan 8.300 nan 0.000 0.445 15 c N 3.108 121.604 118.600 -0.174 0.000 2.321 15 c HA 0.492 5.067 4.570 0.009 0.000 0.323 15 c C -0.889 172.777 174.090 -0.707 0.000 1.191 15 c CA -1.066 55.075 56.329 -0.313 0.000 1.455 15 c CB -0.734 41.666 42.510 -0.182 0.000 2.083 15 c HN 0.596 nan 8.230 nan 0.000 0.442 16 Y N 2.566 122.625 120.300 -0.402 0.000 2.404 16 Y HA 0.498 5.053 4.550 0.008 0.000 0.344 16 Y C 0.052 175.690 175.900 -0.436 0.000 0.970 16 Y CA -0.376 57.556 58.100 -0.279 0.000 1.180 16 Y CB 0.255 38.644 38.460 -0.118 0.000 1.138 16 Y HN 0.544 nan 8.280 nan 0.000 0.510 17 F N 1.745 121.806 119.950 0.184 0.000 2.388 17 F HA 0.475 5.008 4.527 0.010 0.000 0.358 17 F C 0.132 175.970 175.800 0.063 0.000 1.122 17 F CA -0.865 57.173 58.000 0.062 0.000 1.056 17 F CB 1.421 40.434 39.000 0.021 0.000 1.155 17 F HN 0.234 nan 8.300 nan 0.000 0.461 18 T N 2.670 117.321 114.554 0.162 0.000 2.815 18 T HA 0.289 4.644 4.350 0.009 0.000 0.289 18 T C -0.571 174.169 174.700 0.066 0.000 1.000 18 T CA -0.963 61.200 62.100 0.105 0.000 0.958 18 T CB 0.785 69.691 68.868 0.062 0.000 0.944 18 T HN 0.607 nan 8.240 nan 0.000 0.442 19 N N 2.678 121.417 118.700 0.066 0.000 2.573 19 N HA -0.122 4.623 4.740 0.009 0.000 0.275 19 N C 0.825 176.341 175.510 0.009 0.000 1.208 19 N CA 1.785 54.860 53.050 0.042 0.000 0.688 19 N CB -1.155 37.348 38.487 0.028 0.000 0.882 19 N HN 1.378 nan 8.380 nan 0.000 0.548 20 G N 1.799 110.602 108.800 0.005 0.000 2.611 20 G HA2 -0.375 3.590 3.960 0.009 0.000 0.301 20 G HA3 -0.375 3.590 3.960 0.009 0.000 0.301 20 G C 0.827 175.495 174.900 -0.386 0.000 1.233 20 G CA 1.483 46.507 45.100 -0.128 0.000 0.993 20 G HN 1.748 nan 8.290 nan 0.000 0.553 21 T N -2.774 111.598 114.554 -0.303 0.000 3.092 21 T HA 0.416 4.771 4.350 0.009 0.000 0.258 21 T C 1.679 176.358 174.700 -0.035 0.000 1.031 21 T CA 1.205 63.193 62.100 -0.187 0.000 0.925 21 T CB 0.861 69.631 68.868 -0.163 0.000 1.036 21 T HN 0.502 nan 8.240 nan 0.000 0.544 22 Q N 1.412 121.195 119.800 -0.029 0.000 2.508 22 Q HA 0.114 4.459 4.340 0.009 0.000 0.214 22 Q C 0.561 176.569 176.000 0.013 0.000 0.979 22 Q CA 0.802 56.605 55.803 0.000 0.000 0.911 22 Q CB -0.020 28.720 28.738 0.003 0.000 0.969 22 Q HN 0.581 nan 8.270 nan 0.000 0.504 23 R N -0.345 120.167 120.500 0.020 0.000 2.792 23 R HA 0.368 4.713 4.340 0.009 0.000 0.285 23 R C -2.085 174.233 176.300 0.031 0.000 1.207 23 R CA -0.045 56.070 56.100 0.025 0.000 1.091 23 R CB 0.140 30.452 30.300 0.019 0.000 1.263 23 R HN 0.025 nan 8.270 nan 0.000 0.403 24 I N 3.336 123.919 120.570 0.021 0.000 2.647 24 I HA 0.574 4.749 4.170 0.009 0.000 0.295 24 I C -0.427 175.697 176.117 0.012 0.000 1.078 24 I CA -1.094 60.190 61.300 -0.026 0.000 1.048 24 I CB 2.459 40.441 38.000 -0.031 0.000 1.239 24 I HN 0.520 nan 8.210 nan 0.000 0.421 25 R N 4.277 124.795 120.500 0.028 0.000 2.480 25 R HA 0.399 4.744 4.340 0.009 0.000 0.306 25 R C -1.971 174.468 176.300 0.232 0.000 0.958 25 R CA -0.605 55.560 56.100 0.108 0.000 0.861 25 R CB 1.606 31.942 30.300 0.062 0.000 1.171 25 R HN 0.582 nan 8.270 nan 0.000 0.445 26 Y N 4.862 125.225 120.300 0.106 0.000 2.331 26 Y HA 0.417 4.972 4.550 0.009 0.000 0.338 26 Y C -1.269 174.773 175.900 0.238 0.000 0.976 26 Y CA -0.669 57.527 58.100 0.161 0.000 1.137 26 Y CB 1.328 39.903 38.460 0.191 0.000 1.172 26 Y HN 0.253 nan 8.280 nan 0.000 0.478 27 V N 5.274 125.124 119.914 -0.107 0.000 2.487 27 V HA 0.493 4.618 4.120 0.009 0.000 0.298 27 V C -0.411 175.522 176.094 -0.268 0.000 1.028 27 V CA -0.784 61.460 62.300 -0.093 0.000 0.860 27 V CB 1.811 33.736 31.823 0.170 0.000 0.991 27 V HN 0.786 nan 8.190 nan 0.000 0.427 28 T N 5.321 119.752 114.554 -0.204 0.000 2.815 28 T HA 0.498 4.853 4.350 0.009 0.000 0.289 28 T C -0.261 174.373 174.700 -0.110 0.000 1.000 28 T CA -0.560 61.396 62.100 -0.241 0.000 0.958 28 T CB 0.687 69.552 68.868 -0.005 0.000 0.944 28 T HN 0.592 nan 8.240 nan 0.000 0.442 29 R N 2.814 123.120 120.500 -0.324 0.000 2.310 29 R HA 0.365 4.710 4.340 0.009 0.000 0.324 29 R C -1.204 174.863 176.300 -0.388 0.000 0.955 29 R CA -0.725 55.250 56.100 -0.208 0.000 0.830 29 R CB 1.270 31.523 30.300 -0.079 0.000 1.154 29 R HN 0.553 nan 8.270 nan 0.000 0.458 30 Y N 3.557 123.754 120.300 -0.171 0.000 2.404 30 Y HA 0.348 4.906 4.550 0.013 0.000 0.344 30 Y C 0.479 175.963 175.900 -0.693 0.000 0.970 30 Y CA -0.331 57.598 58.100 -0.285 0.000 1.180 30 Y CB 0.788 39.054 38.460 -0.323 0.000 1.138 30 Y HN 0.343 nan 8.280 nan 0.000 0.510 31 I N 3.664 124.170 120.570 -0.106 0.000 2.562 31 I HA 0.259 4.435 4.170 0.009 0.000 0.301 31 I C -1.231 175.199 176.117 0.521 0.000 1.003 31 I CA -1.271 60.086 61.300 0.095 0.000 1.127 31 I CB 1.906 39.955 38.000 0.082 0.000 1.304 31 I HN 0.419 nan 8.210 nan 0.000 0.446 32 Y N 6.736 127.296 120.300 0.434 0.000 2.326 32 Y HA 0.343 4.899 4.550 0.011 0.000 0.329 32 Y C 0.502 176.542 175.900 0.233 0.000 0.973 32 Y CA -0.875 57.444 58.100 0.365 0.000 1.162 32 Y CB 0.453 39.110 38.460 0.329 0.000 1.147 32 Y HN 0.762 nan 8.280 nan 0.000 0.456 33 N N 3.348 121.900 118.700 -0.247 0.000 3.594 33 N HA -0.358 4.387 4.740 0.009 0.000 0.203 33 N C 0.606 176.086 175.510 -0.051 0.000 0.298 33 N CA 2.782 55.684 53.050 -0.247 0.000 2.288 33 N CB -0.788 37.446 38.487 -0.421 0.000 1.381 33 N HN 0.848 nan 8.380 nan 0.000 0.377 34 R N 1.473 121.961 120.500 -0.021 0.000 2.494 34 R HA 0.352 4.698 4.340 0.009 0.000 0.400 34 R C -0.595 175.741 176.300 0.060 0.000 0.856 34 R CA -0.147 55.969 56.100 0.028 0.000 1.112 34 R CB 0.258 30.564 30.300 0.009 0.000 1.697 34 R HN 0.386 nan 8.270 nan 0.000 0.544 35 E N 1.772 122.038 120.200 0.110 0.000 2.175 35 E HA 0.111 4.466 4.350 0.009 0.000 0.278 35 E C -1.215 175.496 176.600 0.185 0.000 0.969 35 E CA -0.630 55.862 56.400 0.154 0.000 0.796 35 E CB 1.364 31.194 29.700 0.217 0.000 1.104 35 E HN 0.329 nan 8.360 nan 0.000 0.395 36 E N 4.555 124.821 120.200 0.110 0.000 2.081 36 E HA 0.048 4.404 4.350 0.009 0.000 0.281 36 E C -0.346 176.296 176.600 0.070 0.000 0.986 36 E CA -0.339 56.077 56.400 0.027 0.000 0.796 36 E CB 0.397 30.097 29.700 0.000 0.000 1.085 36 E HN 0.654 nan 8.360 nan 0.000 0.398 37 Y N 3.661 124.051 120.300 0.149 0.000 2.481 37 Y HA 0.343 4.896 4.550 0.005 0.000 0.258 37 Y C -0.403 175.551 175.900 0.091 0.000 1.103 37 Y CA -0.608 57.558 58.100 0.110 0.000 1.287 37 Y CB 0.461 38.980 38.460 0.099 0.000 1.108 37 Y HN 0.352 nan 8.280 nan 0.000 0.529 38 L N 0.881 122.045 121.223 -0.098 0.000 2.540 38 L HA 0.677 5.022 4.340 0.009 0.000 0.256 38 L C -1.278 175.680 176.870 0.146 0.000 1.001 38 L CA -1.488 53.394 54.840 0.069 0.000 0.843 38 L CB 2.351 44.443 42.059 0.055 0.000 1.436 38 L HN 0.268 nan 8.230 nan 0.000 0.410 39 R N 2.531 123.186 120.500 0.259 0.000 2.687 39 R HA 0.416 4.761 4.340 0.009 0.000 0.265 39 R C -2.366 174.067 176.300 0.221 0.000 1.048 39 R CA -0.568 55.684 56.100 0.253 0.000 0.884 39 R CB 1.201 31.551 30.300 0.083 0.000 1.258 39 R HN 0.588 nan 8.270 nan 0.000 0.469 40 F N 2.668 122.598 119.950 -0.034 0.000 2.495 40 F HA 0.497 5.028 4.527 0.006 0.000 0.327 40 F C -1.072 174.613 175.800 -0.191 0.000 1.103 40 F CA -0.492 57.334 58.000 -0.291 0.000 0.949 40 F CB 1.718 40.341 39.000 -0.628 0.000 1.142 40 F HN 0.440 nan 8.300 nan 0.000 0.457 41 D N 3.067 122.806 120.400 -1.102 0.000 2.575 41 D HA 0.113 4.758 4.640 0.009 0.000 0.250 41 D C 0.496 176.337 176.300 -0.765 0.000 1.279 41 D CA 0.006 53.627 54.000 -0.632 0.000 0.925 41 D CB 2.041 42.633 40.800 -0.347 0.000 1.261 41 D HN 0.646 nan 8.370 nan 0.000 0.567 42 S N 2.240 117.782 115.700 -0.263 0.000 2.528 42 S HA -0.163 4.312 4.470 0.009 0.000 0.244 42 S C 0.863 175.427 174.600 -0.060 0.000 0.982 42 S CA 0.927 59.145 58.200 0.030 0.000 0.953 42 S CB 0.193 63.569 63.200 0.294 0.000 0.754 42 S HN 0.345 nan 8.310 nan 0.000 0.529 43 D N 0.467 120.786 120.400 -0.136 0.000 2.324 43 D HA 0.184 4.830 4.640 0.009 0.000 0.212 43 D C 1.733 177.955 176.300 -0.129 0.000 0.984 43 D CA 0.322 54.263 54.000 -0.100 0.000 0.885 43 D CB 0.124 40.871 40.800 -0.088 0.000 0.996 43 D HN 0.319 nan 8.370 nan 0.000 0.505 44 V N -0.429 119.360 119.914 -0.208 0.000 2.951 44 V HA 0.179 4.304 4.120 0.009 0.000 0.255 44 V C 1.903 177.893 176.094 -0.174 0.000 1.088 44 V CA 1.179 63.371 62.300 -0.180 0.000 1.109 44 V CB -0.169 31.529 31.823 -0.208 0.000 0.724 44 V HN 0.406 nan 8.190 nan 0.000 0.471 45 G N 1.161 109.809 108.800 -0.254 0.000 2.179 45 G HA2 -0.261 3.704 3.960 0.009 0.000 0.260 45 G HA3 -0.261 3.704 3.960 0.009 0.000 0.260 45 G C 0.132 174.984 174.900 -0.080 0.000 0.977 45 G CA 0.624 45.648 45.100 -0.128 0.000 0.641 45 G HN 0.730 nan 8.290 nan 0.000 0.533 46 E N -1.799 118.251 120.200 -0.251 0.000 2.449 46 E HA 0.634 4.989 4.350 0.009 0.000 0.278 46 E C -1.039 175.520 176.600 -0.069 0.000 1.059 46 E CA -1.413 54.996 56.400 0.015 0.000 0.854 46 E CB 0.660 30.426 29.700 0.111 0.000 1.465 46 E HN 0.107 nan 8.360 nan 0.000 0.462 47 Y N 0.389 120.853 120.300 0.273 0.000 2.336 47 Y HA 0.432 4.985 4.550 0.006 0.000 0.331 47 Y C 0.361 176.325 175.900 0.107 0.000 1.211 47 Y CA 0.069 58.324 58.100 0.258 0.000 1.346 47 Y CB 0.938 39.586 38.460 0.313 0.000 1.271 47 Y HN 0.193 nan 8.280 nan 0.000 0.538 48 R N 1.273 121.909 120.500 0.227 0.000 2.651 48 R HA 0.591 4.937 4.340 0.009 0.000 0.278 48 R C -1.219 175.153 176.300 0.119 0.000 1.010 48 R CA -1.256 54.919 56.100 0.124 0.000 0.896 48 R CB 1.854 32.183 30.300 0.049 0.000 1.211 48 R HN 0.718 nan 8.270 nan 0.000 0.456 49 A N 2.182 125.056 122.820 0.090 0.000 2.409 49 A HA 0.314 4.639 4.320 0.009 0.000 0.267 49 A C 1.040 178.671 177.584 0.078 0.000 1.127 49 A CA -0.356 51.733 52.037 0.087 0.000 0.795 49 A CB 0.466 19.506 19.000 0.067 0.000 1.061 49 A HN 0.477 nan 8.150 nan 0.000 0.502 50 V N 2.478 122.448 119.914 0.092 0.000 2.331 50 V HA -0.020 4.105 4.120 0.009 0.000 0.242 50 V C 1.791 177.932 176.094 0.080 0.000 1.034 50 V CA 2.298 64.642 62.300 0.072 0.000 1.027 50 V CB -0.647 31.215 31.823 0.064 0.000 0.667 50 V HN 1.055 nan 8.190 nan 0.000 0.457 51 T N -2.959 111.665 114.554 0.116 0.000 2.819 51 T HA 0.321 4.676 4.350 0.009 0.000 0.271 51 T C 0.902 175.657 174.700 0.090 0.000 0.986 51 T CA 0.101 62.264 62.100 0.105 0.000 0.989 51 T CB 1.689 70.639 68.868 0.137 0.000 1.396 51 T HN 0.045 nan 8.240 nan 0.000 0.597 52 E N -0.184 120.060 120.200 0.072 0.000 2.106 52 E HA 0.029 4.384 4.350 0.009 0.000 0.192 52 E C 1.979 178.598 176.600 0.031 0.000 0.984 52 E CA 1.080 57.507 56.400 0.044 0.000 0.806 52 E CB -0.812 28.909 29.700 0.035 0.000 0.750 52 E HN 0.622 nan 8.360 nan 0.000 0.458 53 L N -0.466 120.783 121.223 0.044 0.000 2.081 53 L HA -0.134 4.212 4.340 0.009 0.000 0.212 53 L C 1.979 178.814 176.870 -0.059 0.000 1.080 53 L CA 1.606 56.427 54.840 -0.032 0.000 0.754 53 L CB -0.405 41.636 42.059 -0.030 0.000 0.893 53 L HN 0.350 nan 8.230 nan 0.000 0.433 54 G N -1.701 107.155 108.800 0.094 0.000 2.920 54 G HA2 -0.163 3.803 3.960 0.009 0.000 0.208 54 G HA3 -0.163 3.803 3.960 0.009 0.000 0.208 54 G C 1.428 176.346 174.900 0.030 0.000 1.159 54 G CA -0.118 45.054 45.100 0.120 0.000 0.784 54 G HN 0.176 nan 8.290 nan 0.000 0.535 55 R N 0.994 121.503 120.500 0.014 0.000 2.127 55 R HA -0.013 4.332 4.340 0.009 0.000 0.238 55 R C -0.070 176.223 176.300 -0.011 0.000 1.134 55 R CA 1.302 57.406 56.100 0.007 0.000 0.975 55 R CB -0.960 29.343 30.300 0.005 0.000 0.865 55 R HN 0.332 nan 8.270 nan 0.000 0.447 56 P HA -0.055 nan 4.420 nan 0.000 0.213 56 P C 0.471 177.759 177.300 -0.021 0.000 1.170 56 P CA 1.186 64.260 63.100 -0.044 0.000 0.889 56 P CB 0.008 31.659 31.700 -0.082 0.000 0.782 57 D N -0.143 120.223 120.400 -0.058 0.000 2.133 57 D HA -0.212 4.433 4.640 0.009 0.000 0.195 57 D C 1.925 178.214 176.300 -0.018 0.000 0.997 57 D CA 1.659 55.621 54.000 -0.063 0.000 0.840 57 D CB -0.742 39.793 40.800 -0.442 0.000 0.947 57 D HN 0.028 nan 8.370 nan 0.000 0.452 58 A N 1.478 124.272 122.820 -0.043 0.000 1.883 58 A HA -0.381 3.944 4.320 0.009 0.000 0.232 58 A C 2.137 179.766 177.584 0.074 0.000 1.671 58 A CA 2.717 54.772 52.037 0.030 0.000 0.748 58 A CB -1.155 17.873 19.000 0.047 0.000 0.850 58 A HN 0.391 nan 8.150 nan 0.000 0.488 59 E N -2.407 117.836 120.200 0.073 0.000 2.077 59 E HA -0.220 4.135 4.350 0.009 0.000 0.193 59 E C 1.953 178.595 176.600 0.069 0.000 0.989 59 E CA 1.414 57.856 56.400 0.070 0.000 0.800 59 E CB -0.304 29.432 29.700 0.060 0.000 0.746 59 E HN 0.736 nan 8.360 nan 0.000 0.452 60 Y N -0.277 120.006 120.300 -0.029 0.000 2.200 60 Y HA -0.243 4.308 4.550 0.002 0.000 0.290 60 Y C 1.672 177.431 175.900 -0.235 0.000 1.137 60 Y CA 1.626 59.668 58.100 -0.096 0.000 1.163 60 Y CB -0.325 38.104 38.460 -0.052 0.000 0.988 60 Y HN 0.132 nan 8.280 nan 0.000 0.518 61 Y N 0.431 120.454 120.300 -0.462 0.000 2.242 61 Y HA -0.195 4.359 4.550 0.007 0.000 0.291 61 Y C 2.476 178.061 175.900 -0.525 0.000 1.137 61 Y CA 1.490 59.139 58.100 -0.752 0.000 1.181 61 Y CB -0.645 37.360 38.460 -0.759 0.000 0.989 61 Y HN 0.222 nan 8.280 nan 0.000 0.527 62 N N 0.041 118.714 118.700 -0.045 0.000 2.135 62 N HA -0.157 4.588 4.740 0.009 0.000 0.186 62 N C 1.959 177.456 175.510 -0.022 0.000 1.027 62 N CA 1.126 54.244 53.050 0.113 0.000 0.849 62 N CB -0.230 38.359 38.487 0.170 0.000 1.002 62 N HN 0.308 nan 8.380 nan 0.000 0.425 63 K N 0.711 121.040 120.400 -0.118 0.000 2.063 63 K HA -0.101 4.224 4.320 0.009 0.000 0.208 63 K C 0.812 177.274 176.600 -0.229 0.000 1.048 63 K CA 1.024 57.230 56.287 -0.134 0.000 0.928 63 K CB 0.205 32.633 32.500 -0.120 0.000 0.713 63 K HN 0.110 nan 8.250 nan 0.000 0.442 68 L N 1.328 122.700 121.223 0.249 0.000 1.963 68 L HA -0.252 4.093 4.340 0.009 0.000 0.220 68 L C 1.896 178.859 176.870 0.155 0.000 1.076 68 L CA 2.839 57.849 54.840 0.284 0.000 0.772 68 L CB -0.384 41.817 42.059 0.237 0.000 0.892 68 L HN 0.369 nan 8.230 nan 0.000 0.435 69 E N -0.222 120.043 120.200 0.109 0.000 2.160 69 E HA -0.244 4.111 4.350 0.009 0.000 0.195 69 E C 2.275 178.901 176.600 0.043 0.000 0.991 69 E CA 1.283 57.726 56.400 0.071 0.000 0.810 69 E CB -0.092 29.640 29.700 0.052 0.000 0.742 69 E HN 0.323 nan 8.360 nan 0.000 0.466 70 R N -1.114 119.418 120.500 0.052 0.000 2.090 70 R HA 0.013 4.358 4.340 0.009 0.000 0.228 70 R C 2.070 178.367 176.300 -0.006 0.000 1.110 70 R CA 1.662 57.777 56.100 0.025 0.000 0.973 70 R CB -0.217 30.105 30.300 0.037 0.000 0.869 70 R HN 0.113 nan 8.270 nan 0.000 0.440 71 T N -0.116 114.425 114.554 -0.022 0.000 2.857 71 T HA -0.008 4.347 4.350 0.009 0.000 0.266 71 T C 1.650 176.162 174.700 -0.314 0.000 1.048 71 T CA 0.883 62.872 62.100 -0.185 0.000 1.139 71 T CB -0.063 68.562 68.868 -0.405 0.000 0.874 71 T HN 0.226 nan 8.240 nan 0.000 0.455 72 R N 1.048 121.420 120.500 -0.213 0.000 2.096 72 R HA 0.015 4.360 4.340 0.009 0.000 0.235 72 R C 2.772 179.082 176.300 0.017 0.000 1.127 72 R CA 1.291 57.403 56.100 0.019 0.000 0.968 72 R CB -0.432 29.954 30.300 0.143 0.000 0.861 72 R HN 0.349 nan 8.270 nan 0.000 0.440 73 A N 1.406 124.213 122.820 -0.020 0.000 1.972 73 A HA -0.180 4.145 4.320 0.009 0.000 0.219 73 A C 1.763 179.292 177.584 -0.092 0.000 1.169 73 A CA 1.253 53.270 52.037 -0.033 0.000 0.635 73 A CB -0.323 18.661 19.000 -0.026 0.000 0.810 73 A HN 0.339 nan 8.150 nan 0.000 0.446 74 E N -0.407 119.699 120.200 -0.156 0.000 2.273 74 E HA -0.227 4.128 4.350 0.009 0.000 0.198 74 E C 1.814 178.135 176.600 -0.465 0.000 1.002 74 E CA 1.052 57.276 56.400 -0.293 0.000 0.828 74 E CB -0.423 29.079 29.700 -0.329 0.000 0.747 74 E HN 0.724 nan 8.360 nan 0.000 0.491 75 L N 0.897 121.880 121.223 -0.401 0.000 2.127 75 L HA -0.215 4.131 4.340 0.009 0.000 0.211 75 L C 1.536 178.353 176.870 -0.088 0.000 1.089 75 L CA 1.575 56.255 54.840 -0.266 0.000 0.757 75 L CB 0.120 42.160 42.059 -0.031 0.000 0.899 75 L HN -0.009 nan 8.230 nan 0.000 0.434 76 D N -1.532 118.836 120.400 -0.054 0.000 2.431 76 D HA -0.060 4.586 4.640 0.009 0.000 0.235 76 D C 2.170 178.495 176.300 0.040 0.000 0.980 76 D CA 1.593 55.604 54.000 0.019 0.000 0.912 76 D CB 0.096 40.905 40.800 0.016 0.000 1.056 76 D HN 0.449 nan 8.370 nan 0.000 0.494 77 T N -1.219 113.320 114.554 -0.025 0.000 2.951 77 T HA 0.001 4.356 4.350 0.009 0.000 0.268 77 T C 1.945 176.666 174.700 0.036 0.000 1.073 77 T CA 0.897 62.966 62.100 -0.052 0.000 1.134 77 T CB -0.141 68.666 68.868 -0.102 0.000 0.884 77 T HN -0.092 nan 8.240 nan 0.000 0.479 78 V N 0.112 120.045 119.914 0.032 0.000 2.784 78 V HA 0.088 4.214 4.120 0.009 0.000 0.231 78 V C 3.006 179.206 176.094 0.176 0.000 1.128 78 V CA 0.477 62.841 62.300 0.107 0.000 1.178 78 V CB -0.789 31.043 31.823 0.015 0.000 0.943 78 V HN 0.524 nan 8.190 nan 0.000 0.500 79 c N 0.701 119.356 118.600 0.092 0.000 2.437 79 c HA -0.203 4.372 4.570 0.009 0.000 0.284 79 c C 2.910 177.279 174.090 0.466 0.000 1.208 79 c CA 2.048 58.568 56.329 0.318 0.000 1.764 79 c CB -1.071 41.498 42.510 0.099 0.000 2.039 79 c HN 0.590 nan 8.230 nan 0.000 0.444 80 R N -0.648 120.046 120.500 0.323 0.000 2.083 80 R HA -0.207 4.139 4.340 0.009 0.000 0.237 80 R C 2.336 178.763 176.300 0.211 0.000 1.137 80 R CA 2.234 58.490 56.100 0.260 0.000 0.951 80 R CB -0.789 29.612 30.300 0.168 0.000 0.851 80 R HN 0.680 nan 8.270 nan 0.000 0.434 81 Y N 1.860 122.214 120.300 0.091 0.000 2.053 81 Y HA -0.294 4.261 4.550 0.009 0.000 0.277 81 Y C 2.008 177.945 175.900 0.063 0.000 1.159 81 Y CA 2.180 60.316 58.100 0.061 0.000 1.125 81 Y CB -0.606 37.875 38.460 0.036 0.000 0.969 81 Y HN 0.178 nan 8.280 nan 0.000 0.492 82 N N -0.358 118.312 118.700 -0.049 0.000 2.069 82 N HA -0.274 4.471 4.740 0.009 0.000 0.191 82 N C 1.681 177.091 175.510 -0.167 0.000 1.031 82 N CA 1.696 54.652 53.050 -0.156 0.000 0.852 82 N CB -1.199 37.318 38.487 0.050 0.000 1.018 82 N HN 0.561 nan 8.380 nan 0.000 0.423 83 Y N 2.983 123.137 120.300 -0.244 0.000 2.821 83 Y HA -0.219 4.336 4.550 0.009 0.000 0.292 83 Y C 1.206 176.940 175.900 -0.276 0.000 1.160 83 Y CA 0.637 58.495 58.100 -0.403 0.000 1.468 83 Y CB -0.368 37.621 38.460 -0.784 0.000 0.962 83 Y HN 0.031 nan 8.280 nan 0.000 0.579 84 E N -0.874 119.162 120.200 -0.273 0.000 2.664 84 E HA -0.392 3.963 4.350 0.009 0.000 0.267 84 E C 1.818 178.267 176.600 -0.251 0.000 1.223 84 E CA 2.446 58.658 56.400 -0.312 0.000 1.127 84 E CB -1.117 28.221 29.700 -0.603 0.000 0.934 84 E HN 0.738 nan 8.360 nan 0.000 0.411 85 T N -3.177 111.222 114.554 -0.258 0.000 3.026 85 T HA 0.110 4.465 4.350 0.009 0.000 0.245 85 T C 1.551 176.143 174.700 -0.181 0.000 1.004 85 T CA 0.090 62.079 62.100 -0.185 0.000 1.069 85 T CB 0.252 69.032 68.868 -0.148 0.000 1.005 85 T HN -0.111 nan 8.240 nan 0.000 0.472 86 E N 1.721 121.774 120.200 -0.245 0.000 2.047 86 E HA 0.012 4.367 4.350 0.009 0.000 0.191 86 E C 2.490 178.918 176.600 -0.285 0.000 0.987 86 E CA 0.749 56.974 56.400 -0.292 0.000 0.799 86 E CB -0.844 28.547 29.700 -0.516 0.000 0.752 86 E HN 0.340 nan 8.360 nan 0.000 0.449 87 V N 2.405 122.129 119.914 -0.315 0.000 2.380 87 V HA -0.192 3.933 4.120 0.009 0.000 0.251 87 V C -0.626 175.392 176.094 -0.127 0.000 1.063 87 V CA 2.181 64.355 62.300 -0.211 0.000 1.055 87 V CB -1.495 30.240 31.823 -0.146 0.000 0.657 87 V HN 0.254 nan 8.190 nan 0.000 0.455 88 P HA 0.018 nan 4.420 nan 0.000 0.251 88 P C 0.992 178.238 177.300 -0.091 0.000 1.223 88 P CA 1.419 64.465 63.100 -0.089 0.000 0.796 88 P CB 0.334 31.983 31.700 -0.086 0.000 1.068 89 T N -3.942 110.549 114.554 -0.105 0.000 3.257 89 T HA 0.158 4.513 4.350 0.009 0.000 0.176 89 T C 1.915 176.572 174.700 -0.072 0.000 0.892 89 T CA 0.547 62.578 62.100 -0.115 0.000 1.147 89 T CB -0.905 67.873 68.868 -0.150 0.000 1.840 89 T HN -0.211 nan 8.240 nan 0.000 0.375 90 S N 2.239 117.926 115.700 -0.021 0.000 2.414 90 S HA -0.081 4.394 4.470 0.009 0.000 0.238 90 S C 1.403 176.103 174.600 0.166 0.000 1.055 90 S CA 1.879 60.180 58.200 0.168 0.000 1.174 90 S CB -1.210 62.114 63.200 0.207 0.000 1.087 90 S HN 0.520 nan 8.310 nan 0.000 0.428 91 L N 1.540 122.787 121.223 0.040 0.000 2.803 91 L HA 0.307 4.652 4.340 0.009 0.000 0.241 91 L C 1.263 178.146 176.870 0.022 0.000 1.404 91 L CA 0.206 55.061 54.840 0.025 0.000 1.211 91 L CB -0.531 41.459 42.059 -0.114 0.000 1.585 91 L HN 0.224 nan 8.230 nan 0.000 0.430 92 R N -0.221 120.317 120.500 0.063 0.000 2.243 92 R HA 0.092 4.437 4.340 0.009 0.000 0.168 92 R C 0.612 176.948 176.300 0.061 0.000 0.848 92 R CA -0.361 55.761 56.100 0.037 0.000 1.662 92 R CB 0.328 30.621 30.300 -0.011 0.000 1.566 92 R HN 0.254 nan 8.270 nan 0.000 0.460 93 R N 1.794 122.346 120.500 0.087 0.000 2.401 93 R HA 0.284 4.629 4.340 0.009 0.000 0.299 93 R C -1.029 175.411 176.300 0.234 0.000 1.064 93 R CA 0.221 56.363 56.100 0.070 0.000 1.000 93 R CB 0.346 30.588 30.300 -0.097 0.000 0.973 93 R HN 0.135 nan 8.270 nan 0.000 0.438 94 L N 4.829 126.169 121.223 0.196 0.000 2.457 94 L HA 0.342 4.687 4.340 0.009 0.000 0.266 94 L C -0.822 176.196 176.870 0.246 0.000 0.979 94 L CA -0.657 54.344 54.840 0.268 0.000 0.857 94 L CB 1.989 44.153 42.059 0.174 0.000 1.213 94 L HN 0.574 nan 8.230 nan 0.000 0.418 95 E N 3.848 124.250 120.200 0.338 0.000 2.114 95 E HA 0.268 4.623 4.350 0.009 0.000 0.266 95 E C -0.733 175.986 176.600 0.199 0.000 0.896 95 E CA -0.533 56.011 56.400 0.239 0.000 0.750 95 E CB 1.966 31.812 29.700 0.243 0.000 1.121 95 E HN 0.496 nan 8.360 nan 0.000 0.413 96 Q N 3.526 123.404 119.800 0.131 0.000 2.361 96 Q HA 0.181 4.527 4.340 0.009 0.000 0.276 96 Q C -1.922 174.111 176.000 0.055 0.000 1.022 96 Q CA -1.190 54.654 55.803 0.069 0.000 0.898 96 Q CB 0.192 28.964 28.738 0.058 0.000 1.246 96 Q HN 0.252 nan 8.270 nan 0.000 0.410 97 P HA 0.160 nan 4.420 nan 0.000 0.285 97 P C -0.941 176.391 177.300 0.054 0.000 1.269 97 P CA -0.609 62.547 63.100 0.093 0.000 0.844 97 P CB 0.990 32.764 31.700 0.123 0.000 1.094 98 N N 0.165 118.907 118.700 0.071 0.000 2.498 98 N HA 0.348 5.093 4.740 0.009 0.000 0.287 98 N C -0.822 174.711 175.510 0.039 0.000 1.097 98 N CA -0.338 52.737 53.050 0.042 0.000 0.973 98 N CB 1.326 39.836 38.487 0.039 0.000 1.153 98 N HN 0.142 nan 8.380 nan 0.000 0.472 99 V N 2.173 122.099 119.914 0.019 0.000 2.462 99 V HA 0.289 4.414 4.120 0.009 0.000 0.288 99 V C 0.007 176.111 176.094 0.016 0.000 1.020 99 V CA -0.803 61.500 62.300 0.004 0.000 0.857 99 V CB 1.466 33.268 31.823 -0.034 0.000 1.013 99 V HN 0.476 nan 8.190 nan 0.000 0.431 100 V N 3.016 122.948 119.914 0.031 0.000 3.019 100 V HA 0.753 4.878 4.120 0.009 0.000 0.317 100 V C -0.591 175.548 176.094 0.076 0.000 1.094 100 V CA -0.898 61.436 62.300 0.058 0.000 1.000 100 V CB 2.539 34.399 31.823 0.061 0.000 1.060 100 V HN 0.600 nan 8.190 nan 0.000 0.443 101 I N 2.928 123.572 120.570 0.124 0.000 2.468 101 I HA 0.539 4.715 4.170 0.009 0.000 0.285 101 I C -0.234 175.953 176.117 0.117 0.000 1.039 101 I CA -0.233 61.168 61.300 0.167 0.000 1.074 101 I CB 2.089 40.262 38.000 0.289 0.000 1.228 101 I HN 0.944 nan 8.210 nan 0.000 0.436 102 S N 6.512 122.237 115.700 0.042 0.000 2.482 102 S HA 0.641 5.116 4.470 0.009 0.000 0.303 102 S C -0.841 173.664 174.600 -0.157 0.000 1.091 102 S CA -0.794 57.395 58.200 -0.019 0.000 1.057 102 S CB 2.209 65.416 63.200 0.011 0.000 1.031 102 S HN 0.459 nan 8.310 nan 0.000 0.485 103 L N 3.402 124.487 121.223 -0.229 0.000 2.319 103 L HA 0.426 4.771 4.340 0.009 0.000 0.280 103 L C 1.296 178.059 176.870 -0.178 0.000 1.099 103 L CA 0.612 55.243 54.840 -0.349 0.000 0.828 103 L CB 0.617 42.462 42.059 -0.357 0.000 1.150 103 L HN 0.936 nan 8.230 nan 0.000 0.442 104 S N 3.918 119.509 115.700 -0.182 0.000 2.359 104 S HA -0.077 4.398 4.470 0.009 0.000 0.223 104 S C 0.917 175.475 174.600 -0.071 0.000 1.039 104 S CA 1.406 59.542 58.200 -0.107 0.000 1.042 104 S CB -0.095 63.040 63.200 -0.110 0.000 0.915 104 S HN 0.678 nan 8.310 nan 0.000 0.439 105 R N -0.102 120.354 120.500 -0.073 0.000 2.981 105 R HA 0.498 4.843 4.340 0.009 0.000 0.228 105 R C -0.230 176.055 176.300 -0.025 0.000 1.421 105 R CA -0.647 55.431 56.100 -0.037 0.000 1.073 105 R CB -0.085 30.200 30.300 -0.025 0.000 1.568 105 R HN -0.015 nan 8.270 nan 0.000 0.514 106 T N 1.210 115.758 114.554 -0.009 0.000 2.913 106 T HA 0.034 4.389 4.350 0.009 0.000 0.297 106 T C 0.225 174.936 174.700 0.020 0.000 1.029 106 T CA -0.223 61.882 62.100 0.008 0.000 1.104 106 T CB 0.810 69.678 68.868 -0.000 0.000 0.964 106 T HN 0.365 nan 8.240 nan 0.000 0.532 107 E N 0.402 120.639 120.200 0.062 0.000 2.410 107 E HA 0.427 4.782 4.350 0.009 0.000 0.255 107 E C -0.585 176.046 176.600 0.052 0.000 1.194 107 E CA -0.367 56.094 56.400 0.103 0.000 0.955 107 E CB 0.361 30.171 29.700 0.183 0.000 0.988 107 E HN 0.777 nan 8.360 nan 0.000 0.461 108 A N 2.655 125.522 122.820 0.078 0.000 2.104 108 A HA 0.180 4.505 4.320 0.009 0.000 0.294 108 A C -1.372 176.297 177.584 0.141 0.000 0.988 108 A CA -0.814 51.241 52.037 0.029 0.000 0.992 108 A CB -0.064 18.845 19.000 -0.153 0.000 1.198 108 A HN 0.439 nan 8.150 nan 0.000 0.345 109 L N 2.952 124.255 121.223 0.135 0.000 2.593 109 L HA 0.095 4.440 4.340 0.009 0.000 0.287 109 L C 1.217 178.211 176.870 0.207 0.000 1.243 109 L CA 1.795 56.729 54.840 0.157 0.000 0.890 109 L CB -0.456 41.670 42.059 0.111 0.000 1.134 109 L HN 0.832 nan 8.230 nan 0.000 0.502 110 N N 1.198 119.997 118.700 0.164 0.000 2.741 110 N HA -0.243 4.502 4.740 0.009 0.000 0.251 110 N C -0.609 174.926 175.510 0.042 0.000 1.112 110 N CA 0.719 53.831 53.050 0.104 0.000 0.750 110 N CB -1.342 37.183 38.487 0.063 0.000 1.119 110 N HN 0.664 nan 8.380 nan 0.000 0.561 111 H N -0.231 118.880 119.070 0.068 0.000 2.547 111 H HA 0.288 4.849 4.556 0.009 0.000 0.342 111 H C -0.059 175.340 175.328 0.117 0.000 1.048 111 H CA -0.383 55.696 56.048 0.051 0.000 1.204 111 H CB 0.704 30.481 29.762 0.024 0.000 1.493 111 H HN 0.137 nan 8.280 nan 0.000 0.511 112 H N 3.061 122.137 119.070 0.010 0.000 3.231 112 H HA -0.106 4.455 4.556 0.009 0.000 0.280 112 H C 0.103 175.419 175.328 -0.020 0.000 0.901 112 H CA 0.760 56.796 56.048 -0.019 0.000 1.414 112 H CB 0.402 30.144 29.762 -0.034 0.000 1.433 112 H HN 0.621 nan 8.280 nan 0.000 0.549 113 N N 1.462 120.162 118.700 0.000 0.000 2.853 113 N HA 0.279 5.024 4.740 0.009 0.000 0.258 113 N C -1.403 173.976 175.510 -0.218 0.000 1.444 113 N CA -0.631 52.363 53.050 -0.095 0.000 0.837 113 N CB 2.105 40.525 38.487 -0.112 0.000 1.489 113 N HN 0.317 nan 8.380 nan 0.000 0.529 114 T N 0.951 115.355 114.554 -0.250 0.000 2.932 114 T HA 0.520 4.875 4.350 0.009 0.000 0.289 114 T C -0.909 173.539 174.700 -0.420 0.000 1.039 114 T CA -0.500 61.416 62.100 -0.306 0.000 1.024 114 T CB 1.061 69.811 68.868 -0.197 0.000 1.090 114 T HN 0.208 nan 8.240 nan 0.000 0.496 115 L N 2.373 123.302 121.223 -0.490 0.000 2.372 115 L HA 0.557 4.902 4.340 0.009 0.000 0.274 115 L C -0.940 175.847 176.870 -0.139 0.000 0.988 115 L CA -0.952 53.579 54.840 -0.514 0.000 0.833 115 L CB 1.729 43.221 42.059 -0.945 0.000 1.236 115 L HN 0.395 nan 8.230 nan 0.000 0.410 116 V N 1.616 121.545 119.914 0.024 0.000 2.472 116 V HA 0.331 4.456 4.120 0.009 0.000 0.290 116 V C -0.161 176.107 176.094 0.290 0.000 1.037 116 V CA -0.687 61.721 62.300 0.180 0.000 0.908 116 V CB 1.880 33.743 31.823 0.067 0.000 0.985 116 V HN 0.852 nan 8.190 nan 0.000 0.454 117 c N 4.147 122.926 118.600 0.299 0.000 2.301 117 c HA 0.635 5.210 4.570 0.009 0.000 0.323 117 c C 0.513 174.638 174.090 0.058 0.000 1.265 117 c CA -0.203 56.183 56.329 0.096 0.000 1.503 117 c CB 0.049 42.430 42.510 -0.216 0.000 2.195 117 c HN 0.913 nan 8.230 nan 0.000 0.477 118 S N 4.380 120.112 115.700 0.052 0.000 2.422 118 S HA 0.477 4.952 4.470 0.009 0.000 0.298 118 S C -0.347 174.288 174.600 0.058 0.000 1.118 118 S CA -0.391 57.843 58.200 0.058 0.000 1.083 118 S CB 0.955 64.187 63.200 0.053 0.000 0.971 118 S HN 0.669 nan 8.310 nan 0.000 0.478 119 V N 4.675 124.648 119.914 0.099 0.000 2.304 119 V HA 0.497 4.622 4.120 0.009 0.000 0.278 119 V C 0.341 176.594 176.094 0.264 0.000 1.018 119 V CA -0.675 61.722 62.300 0.163 0.000 0.814 119 V CB 0.813 32.720 31.823 0.141 0.000 1.021 119 V HN 0.951 nan 8.190 nan 0.000 0.440 120 T N -0.120 114.535 114.554 0.168 0.000 2.930 120 T HA 0.580 4.935 4.350 0.009 0.000 0.290 120 T C -0.399 174.308 174.700 0.012 0.000 1.052 120 T CA -0.619 61.505 62.100 0.039 0.000 1.017 120 T CB 1.845 70.718 68.868 0.008 0.000 1.137 120 T HN 0.566 nan 8.240 nan 0.000 0.511 121 D N 0.557 120.875 120.400 -0.136 0.000 2.699 121 D HA -0.129 4.516 4.640 0.009 0.000 0.239 121 D C -0.415 175.896 176.300 0.018 0.000 1.136 121 D CA 0.916 54.868 54.000 -0.080 0.000 0.668 121 D CB -1.639 39.159 40.800 -0.004 0.000 1.060 121 D HN 0.603 nan 8.370 nan 0.000 0.429 122 F N -1.231 118.768 119.950 0.080 0.000 2.575 122 F HA 0.806 5.338 4.527 0.008 0.000 0.330 122 F C -0.723 175.254 175.800 0.294 0.000 1.056 122 F CA -1.568 56.458 58.000 0.043 0.000 0.964 122 F CB 1.369 40.215 39.000 -0.258 0.000 1.258 122 F HN -0.097 nan 8.300 nan 0.000 0.484 123 Y N 1.221 121.839 120.300 0.529 0.000 2.474 123 Y HA 0.518 5.073 4.550 0.008 0.000 0.326 123 Y C -3.038 173.215 175.900 0.587 0.000 1.160 123 Y CA -2.366 56.081 58.100 0.578 0.000 1.056 123 Y CB 2.255 40.959 38.460 0.408 0.000 1.330 123 Y HN 0.414 nan 8.280 nan 0.000 0.447 124 P HA 0.283 nan 4.420 nan 0.000 0.302 124 P C -0.186 177.087 177.300 -0.045 0.000 1.301 124 P CA 0.932 63.786 63.100 -0.411 0.000 0.745 124 P CB 0.687 32.196 31.700 -0.318 0.000 1.331 125 A N -1.094 121.432 122.820 -0.490 0.000 1.930 125 A HA -0.055 4.270 4.320 0.009 0.000 0.215 125 A C 0.716 178.171 177.584 -0.214 0.000 1.176 125 A CA 1.120 52.785 52.037 -0.620 0.000 0.632 125 A CB -0.963 17.302 19.000 -1.225 0.000 0.819 125 A HN 0.381 nan 8.150 nan 0.000 0.445 126 K N 0.382 120.660 120.400 -0.204 0.000 2.430 126 K HA 0.354 4.679 4.320 0.009 0.000 0.280 126 K C -0.625 175.888 176.600 -0.144 0.000 1.063 126 K CA 0.513 56.705 56.287 -0.158 0.000 1.071 126 K CB 0.188 32.596 32.500 -0.152 0.000 0.899 126 K HN 0.541 nan 8.250 nan 0.000 0.473 127 I N 1.683 122.170 120.570 -0.139 0.000 3.263 127 I HA 0.402 4.577 4.170 0.009 0.000 0.314 127 I C -1.939 174.105 176.117 -0.122 0.000 1.269 127 I CA -1.004 60.211 61.300 -0.142 0.000 0.942 127 I CB 2.264 40.026 38.000 -0.396 0.000 1.305 127 I HN 0.332 nan 8.210 nan 0.000 0.474 128 K N 2.975 123.309 120.400 -0.108 0.000 2.619 128 K HA 0.583 4.908 4.320 0.009 0.000 0.251 128 K C -2.193 174.379 176.600 -0.046 0.000 0.987 128 K CA -0.352 55.901 56.287 -0.055 0.000 0.844 128 K CB 1.806 34.299 32.500 -0.011 0.000 1.237 128 K HN 0.291 nan 8.250 nan 0.000 0.447 129 V N 4.912 124.801 119.914 -0.041 0.000 2.459 129 V HA 0.645 4.770 4.120 0.009 0.000 0.295 129 V C -0.076 176.016 176.094 -0.002 0.000 1.029 129 V CA -0.786 61.481 62.300 -0.055 0.000 0.874 129 V CB 1.598 33.357 31.823 -0.107 0.000 0.985 129 V HN 0.678 nan 8.190 nan 0.000 0.438 130 R N 2.273 122.810 120.500 0.060 0.000 2.854 130 R HA 0.587 4.932 4.340 0.009 0.000 0.271 130 R C -1.718 174.634 176.300 0.087 0.000 0.994 130 R CA -0.633 55.521 56.100 0.091 0.000 0.945 130 R CB 2.548 32.945 30.300 0.162 0.000 1.194 130 R HN 0.646 nan 8.270 nan 0.000 0.476 131 W N 0.865 122.172 121.300 0.011 0.000 2.689 131 W HA 0.514 5.179 4.660 0.009 0.000 0.340 131 W C -0.924 175.531 176.519 -0.108 0.000 1.060 131 W CA -0.373 57.038 57.345 0.110 0.000 1.218 131 W CB 1.398 30.906 29.460 0.080 0.000 1.410 131 W HN 0.300 nan 8.180 nan 0.000 0.528 132 F N 1.578 121.799 119.950 0.452 0.000 2.599 132 F HA 0.544 5.076 4.527 0.009 0.000 0.311 132 F C -0.220 175.697 175.800 0.196 0.000 1.076 132 F CA -1.391 56.748 58.000 0.231 0.000 0.937 132 F CB 2.222 41.302 39.000 0.134 0.000 1.282 132 F HN 0.086 nan 8.300 nan 0.000 0.460 133 R N 2.230 122.835 120.500 0.176 0.000 2.473 133 R HA 0.366 4.712 4.340 0.009 0.000 0.303 133 R C -1.066 175.182 176.300 -0.086 0.000 1.002 133 R CA -0.510 55.491 56.100 -0.165 0.000 0.884 133 R CB 0.457 30.584 30.300 -0.289 0.000 1.173 133 R HN 0.793 nan 8.270 nan 0.000 0.464 134 N N 2.941 121.588 118.700 -0.088 0.000 2.708 134 N HA -0.171 4.574 4.740 0.009 0.000 0.255 134 N C 0.459 175.991 175.510 0.036 0.000 1.046 134 N CA 1.538 54.568 53.050 -0.033 0.000 0.715 134 N CB -1.191 37.261 38.487 -0.057 0.000 0.895 134 N HN 1.068 nan 8.380 nan 0.000 0.545 135 G N -0.976 107.876 108.800 0.087 0.000 2.337 135 G HA2 -0.348 3.618 3.960 0.009 0.000 0.290 135 G HA3 -0.348 3.618 3.960 0.009 0.000 0.290 135 G C -0.038 174.994 174.900 0.219 0.000 1.003 135 G CA 1.028 46.199 45.100 0.118 0.000 0.825 135 G HN 0.665 nan 8.290 nan 0.000 0.509 136 Q N -0.433 119.507 119.800 0.233 0.000 2.290 136 Q HA 0.489 4.834 4.340 0.009 0.000 0.269 136 Q C -0.057 175.991 176.000 0.080 0.000 1.016 136 Q CA -0.635 55.257 55.803 0.148 0.000 0.754 136 Q CB 0.994 29.763 28.738 0.052 0.000 1.247 136 Q HN 0.469 nan 8.270 nan 0.000 0.451 137 E N 2.729 122.877 120.200 -0.088 0.000 2.480 137 E HA -0.070 4.285 4.350 0.009 0.000 0.258 137 E C -0.644 175.822 176.600 -0.224 0.000 0.984 137 E CA 0.264 56.380 56.400 -0.475 0.000 0.930 137 E CB 0.647 29.955 29.700 -0.652 0.000 0.936 137 E HN 0.381 nan 8.360 nan 0.000 0.466 138 E N 3.532 123.634 120.200 -0.165 0.000 2.152 138 E HA 0.035 4.390 4.350 0.009 0.000 0.285 138 E C 0.500 177.067 176.600 -0.056 0.000 1.043 138 E CA 0.094 56.464 56.400 -0.049 0.000 0.839 138 E CB 1.619 31.340 29.700 0.035 0.000 1.069 138 E HN 0.731 nan 8.360 nan 0.000 0.399 139 T N -1.453 113.069 114.554 -0.053 0.000 3.038 139 T HA 0.049 4.404 4.350 0.009 0.000 0.244 139 T C 1.136 175.820 174.700 -0.028 0.000 1.016 139 T CA 0.064 62.139 62.100 -0.042 0.000 1.098 139 T CB -0.127 68.711 68.868 -0.049 0.000 0.954 139 T HN 0.233 nan 8.240 nan 0.000 0.469 140 V N 0.430 120.323 119.914 -0.034 0.000 2.649 140 V HA 0.720 4.845 4.120 0.009 0.000 0.292 140 V C 1.237 177.299 176.094 -0.053 0.000 1.055 140 V CA -0.052 62.225 62.300 -0.038 0.000 1.023 140 V CB -0.004 31.796 31.823 -0.038 0.000 0.992 140 V HN 1.027 nan 8.190 nan 0.000 0.480 141 G N 2.622 111.388 108.800 -0.057 0.000 2.246 141 G HA2 -0.131 3.835 3.960 0.009 0.000 0.273 141 G HA3 -0.131 3.835 3.960 0.009 0.000 0.273 141 G C -0.234 174.615 174.900 -0.086 0.000 1.055 141 G CA 0.118 45.169 45.100 -0.082 0.000 0.851 141 G HN 1.450 nan 8.290 nan 0.000 0.500 142 V N 0.889 120.782 119.914 -0.035 0.000 2.444 142 V HA 0.834 4.959 4.120 0.009 0.000 0.294 142 V C 0.421 176.536 176.094 0.035 0.000 1.022 142 V CA 0.149 62.459 62.300 0.016 0.000 0.850 142 V CB 1.803 33.673 31.823 0.079 0.000 0.992 142 V HN 1.106 nan 8.190 nan 0.000 0.426 143 S N 3.355 119.086 115.700 0.051 0.000 2.697 143 S HA 0.986 5.461 4.470 0.009 0.000 0.289 143 S C -0.509 174.135 174.600 0.074 0.000 1.149 143 S CA -0.340 57.887 58.200 0.045 0.000 0.850 143 S CB 2.359 65.569 63.200 0.016 0.000 1.151 143 S HN 1.189 nan 8.310 nan 0.000 0.491 144 S N -0.390 115.344 115.700 0.057 0.000 2.615 144 S HA 0.752 5.227 4.470 0.009 0.000 0.269 144 S C -0.339 174.291 174.600 0.050 0.000 1.161 144 S CA -0.396 57.843 58.200 0.066 0.000 0.817 144 S CB 0.731 63.974 63.200 0.071 0.000 1.131 144 S HN 1.435 nan 8.310 nan 0.000 0.467 145 T N -0.232 114.356 114.554 0.055 0.000 2.824 145 T HA 0.523 4.878 4.350 0.009 0.000 0.277 145 T C -0.372 174.358 174.700 0.050 0.000 0.975 145 T CA -0.698 61.430 62.100 0.047 0.000 0.966 145 T CB 0.313 69.211 68.868 0.050 0.000 1.054 145 T HN 0.581 nan 8.240 nan 0.000 0.533 146 Q N 1.098 120.924 119.800 0.043 0.000 2.295 146 Q HA 0.271 4.616 4.340 0.009 0.000 0.259 146 Q C -0.187 175.851 176.000 0.064 0.000 0.976 146 Q CA -0.605 55.224 55.803 0.045 0.000 0.923 146 Q CB 0.799 29.557 28.738 0.034 0.000 1.185 146 Q HN 0.694 nan 8.270 nan 0.000 0.410 147 L N 4.251 125.520 121.223 0.077 0.000 2.769 147 L HA -0.145 4.201 4.340 0.009 0.000 0.293 147 L C -0.443 176.507 176.870 0.133 0.000 1.224 147 L CA 1.160 56.072 54.840 0.118 0.000 0.906 147 L CB 0.051 42.160 42.059 0.083 0.000 1.193 147 L HN 0.533 nan 8.230 nan 0.000 0.488 148 I N 6.196 126.847 120.570 0.136 0.000 2.359 148 I HA 0.311 4.486 4.170 0.009 0.000 0.294 148 I C 0.440 176.621 176.117 0.107 0.000 0.987 148 I CA -0.641 60.714 61.300 0.092 0.000 1.225 148 I CB 1.173 39.187 38.000 0.023 0.000 1.366 148 I HN 0.602 nan 8.210 nan 0.000 0.466 149 R N 5.903 126.430 120.500 0.044 0.000 2.235 149 R HA 0.231 4.576 4.340 0.009 0.000 0.338 149 R C 0.475 176.639 176.300 -0.226 0.000 1.087 149 R CA -0.081 55.900 56.100 -0.197 0.000 0.948 149 R CB 0.167 30.411 30.300 -0.093 0.000 1.099 149 R HN 0.667 nan 8.270 nan 0.000 0.483 150 N N 2.379 120.899 118.700 -0.300 0.000 2.453 150 N HA -0.091 4.654 4.740 0.009 0.000 0.183 150 N C 0.991 176.405 175.510 -0.159 0.000 1.041 150 N CA 0.793 53.728 53.050 -0.191 0.000 0.900 150 N CB 0.149 38.527 38.487 -0.182 0.000 0.961 150 N HN 0.921 nan 8.380 nan 0.000 0.443 151 G N 1.466 110.134 108.800 -0.220 0.000 2.225 151 G HA2 -0.257 3.708 3.960 0.009 0.000 0.254 151 G HA3 -0.257 3.708 3.960 0.009 0.000 0.254 151 G C 0.033 174.896 174.900 -0.062 0.000 0.988 151 G CA 0.566 45.578 45.100 -0.145 0.000 0.625 151 G HN 0.577 nan 8.290 nan 0.000 0.527 152 D N -1.210 119.165 120.400 -0.042 0.000 3.035 152 D HA 0.306 4.951 4.640 0.009 0.000 0.290 152 D C 0.446 176.858 176.300 0.186 0.000 1.360 152 D CA -1.221 52.830 54.000 0.085 0.000 0.862 152 D CB -0.962 39.854 40.800 0.027 0.000 1.078 152 D HN 0.552 nan 8.370 nan 0.000 0.487 153 W N 0.355 121.573 121.300 -0.137 0.000 5.963 153 W HA -0.215 4.450 4.660 0.009 0.000 0.400 153 W C 0.212 176.714 176.519 -0.029 0.000 1.530 153 W CA 1.093 58.371 57.345 -0.111 0.000 1.004 153 W CB -2.342 26.995 29.460 -0.205 0.000 2.706 153 W HN 0.412 nan 8.180 nan 0.000 1.495 154 T N -2.055 112.450 114.554 -0.081 0.000 2.802 154 T HA 0.783 5.138 4.350 0.009 0.000 0.311 154 T C -0.899 173.453 174.700 -0.580 0.000 1.405 154 T CA -0.844 61.197 62.100 -0.099 0.000 1.016 154 T CB 1.289 70.126 68.868 -0.051 0.000 1.352 154 T HN -0.012 nan 8.240 nan 0.000 0.498 155 F N 1.091 120.798 119.950 -0.404 0.000 2.620 155 F HA 0.759 5.291 4.527 0.008 0.000 0.320 155 F C -0.020 175.096 175.800 -1.139 0.000 1.069 155 F CA -0.746 56.867 58.000 -0.645 0.000 0.953 155 F CB 2.384 41.048 39.000 -0.560 0.000 1.322 155 F HN 0.878 nan 8.300 nan 0.000 0.479 156 Q N 0.396 119.919 119.800 -0.462 0.000 2.462 156 Q HA 0.862 5.207 4.340 0.009 0.000 0.285 156 Q C -2.330 173.699 176.000 0.049 0.000 1.035 156 Q CA -1.018 54.611 55.803 -0.289 0.000 0.799 156 Q CB 3.025 31.680 28.738 -0.138 0.000 1.452 156 Q HN 0.611 nan 8.270 nan 0.000 0.404 157 V N 1.537 121.566 119.914 0.192 0.000 3.147 157 V HA 0.553 4.678 4.120 0.009 0.000 0.299 157 V C -1.905 174.272 176.094 0.138 0.000 1.302 157 V CA -0.707 61.700 62.300 0.177 0.000 1.015 157 V CB 2.467 34.428 31.823 0.230 0.000 1.086 157 V HN 0.820 nan 8.190 nan 0.000 0.437 158 L N 4.970 126.253 121.223 0.101 0.000 2.362 158 L HA 0.748 5.094 4.340 0.009 0.000 0.275 158 L C -1.100 175.832 176.870 0.103 0.000 0.998 158 L CA -0.939 53.956 54.840 0.092 0.000 0.820 158 L CB 2.035 44.139 42.059 0.075 0.000 1.270 158 L HN 0.386 nan 8.230 nan 0.000 0.415 159 V N 3.442 123.436 119.914 0.133 0.000 2.444 159 V HA 0.449 4.574 4.120 0.009 0.000 0.294 159 V C -0.006 176.300 176.094 0.353 0.000 1.022 159 V CA -0.477 61.940 62.300 0.195 0.000 0.850 159 V CB 1.769 33.684 31.823 0.155 0.000 0.992 159 V HN 0.653 nan 8.190 nan 0.000 0.426 160 M N 5.185 124.929 119.600 0.239 0.000 2.444 160 M HA 0.657 5.143 4.480 0.009 0.000 0.319 160 M C -0.766 175.536 176.300 0.003 0.000 1.183 160 M CA -0.629 54.753 55.300 0.136 0.000 1.032 160 M CB 1.410 34.017 32.600 0.012 0.000 1.569 160 M HN 0.529 nan 8.290 nan 0.000 0.468 161 L N 1.499 122.517 121.223 -0.343 0.000 2.457 161 L HA 0.461 4.806 4.340 0.009 0.000 0.266 161 L C -1.093 175.482 176.870 -0.490 0.000 0.979 161 L CA -0.108 54.367 54.840 -0.610 0.000 0.857 161 L CB 1.244 42.397 42.059 -1.510 0.000 1.213 161 L HN 0.722 nan 8.230 nan 0.000 0.418 162 E N 5.267 125.278 120.200 -0.314 0.000 2.344 162 E HA 0.487 4.842 4.350 0.009 0.000 0.270 162 E C -0.602 175.815 176.600 -0.305 0.000 1.021 162 E CA -0.032 56.197 56.400 -0.286 0.000 0.887 162 E CB 0.859 30.425 29.700 -0.222 0.000 0.997 162 E HN 0.655 nan 8.360 nan 0.000 0.429 163 M N -0.250 119.156 119.600 -0.324 0.000 2.755 163 M HA 0.460 4.945 4.480 0.009 0.000 0.273 163 M C -0.779 175.428 176.300 -0.155 0.000 1.278 163 M CA -0.805 54.344 55.300 -0.251 0.000 0.819 163 M CB 1.593 33.927 32.600 -0.444 0.000 1.694 163 M HN -0.018 nan 8.290 nan 0.000 0.460 164 T N 2.237 116.790 114.554 -0.001 0.000 2.934 164 T HA 0.579 4.934 4.350 0.009 0.000 0.328 164 T C -2.814 171.995 174.700 0.182 0.000 1.068 164 T CA -0.944 61.210 62.100 0.090 0.000 1.018 164 T CB 1.043 69.983 68.868 0.120 0.000 1.009 164 T HN 0.522 nan 8.240 nan 0.000 0.471 165 P HA 0.148 nan 4.420 nan 0.000 0.260 165 P C -0.513 176.930 177.300 0.239 0.000 1.207 165 P CA -0.111 63.168 63.100 0.299 0.000 0.780 165 P CB 0.549 32.438 31.700 0.314 0.000 0.789 166 R N 2.424 123.067 120.500 0.237 0.000 2.750 166 R HA 0.406 4.751 4.340 0.009 0.000 0.281 166 R C 0.393 176.760 176.300 0.110 0.000 0.972 166 R CA -1.231 54.957 56.100 0.146 0.000 0.912 166 R CB 2.066 32.436 30.300 0.116 0.000 1.187 166 R HN 0.429 nan 8.270 nan 0.000 0.464 167 R N 0.716 121.260 120.500 0.072 0.000 2.478 167 R HA -0.175 4.170 4.340 0.009 0.000 0.281 167 R C 0.662 176.978 176.300 0.027 0.000 0.939 167 R CA 2.022 58.147 56.100 0.041 0.000 1.120 167 R CB -0.065 30.253 30.300 0.030 0.000 0.885 167 R HN 0.972 nan 8.270 nan 0.000 0.415 168 G N 2.848 111.652 108.800 0.007 0.000 2.196 168 G HA2 -0.330 3.635 3.960 0.009 0.000 0.268 168 G HA3 -0.330 3.635 3.960 0.009 0.000 0.268 168 G C -0.125 174.770 174.900 -0.009 0.000 0.975 168 G CA 0.677 45.772 45.100 -0.008 0.000 0.648 168 G HN 0.716 nan 8.290 nan 0.000 0.538 169 E N -0.385 119.826 120.200 0.017 0.000 2.373 169 E HA 0.436 4.792 4.350 0.009 0.000 0.267 169 E C -0.216 176.397 176.600 0.023 0.000 1.032 169 E CA -0.169 56.233 56.400 0.004 0.000 0.889 169 E CB 1.752 31.497 29.700 0.075 0.000 0.984 169 E HN 0.136 nan 8.360 nan 0.000 0.425 170 V N 4.385 124.282 119.914 -0.029 0.000 2.398 170 V HA 0.166 4.291 4.120 0.009 0.000 0.282 170 V C -1.085 175.073 176.094 0.106 0.000 1.014 170 V CA -0.788 61.553 62.300 0.068 0.000 0.838 170 V CB -0.111 31.731 31.823 0.031 0.000 1.018 170 V HN 0.544 nan 8.190 nan 0.000 0.432 171 Y N 1.987 122.479 120.300 0.321 0.000 2.301 171 Y HA 0.608 5.163 4.550 0.009 0.000 0.325 171 Y C 1.033 177.229 175.900 0.493 0.000 1.203 171 Y CA -0.125 58.228 58.100 0.421 0.000 1.255 171 Y CB 1.507 40.233 38.460 0.443 0.000 1.232 171 Y HN 0.514 nan 8.280 nan 0.000 0.501 172 T N 1.677 116.645 114.554 0.691 0.000 2.881 172 T HA 0.265 4.620 4.350 0.009 0.000 0.290 172 T C -1.250 173.679 174.700 0.381 0.000 1.000 172 T CA -0.652 61.732 62.100 0.473 0.000 0.978 172 T CB 1.071 70.081 68.868 0.238 0.000 0.997 172 T HN 0.755 nan 8.240 nan 0.000 0.443 173 c N 3.709 122.296 118.600 -0.021 0.000 2.307 173 c HA 0.583 5.159 4.570 0.009 0.000 0.340 173 c C -0.072 173.962 174.090 -0.093 0.000 1.275 173 c CA -0.309 55.750 56.329 -0.450 0.000 1.811 173 c CB -1.133 40.935 42.510 -0.736 0.000 2.372 173 c HN 1.037 nan 8.230 nan 0.000 0.531 174 H N 3.640 122.654 119.070 -0.094 0.000 2.595 174 H HA 0.635 5.196 4.556 0.009 0.000 0.313 174 H C -0.934 174.367 175.328 -0.046 0.000 1.023 174 H CA -0.217 55.830 56.048 -0.002 0.000 1.218 174 H CB 1.006 30.929 29.762 0.268 0.000 1.403 174 H HN 0.510 nan 8.280 nan 0.000 0.477 175 V N 5.746 125.445 119.914 -0.358 0.000 2.409 175 V HA 0.286 4.411 4.120 0.009 0.000 0.291 175 V C -0.379 175.537 176.094 -0.296 0.000 1.020 175 V CA -0.828 61.312 62.300 -0.267 0.000 0.848 175 V CB 1.482 33.181 31.823 -0.207 0.000 0.990 175 V HN 0.809 nan 8.190 nan 0.000 0.430 176 E N 3.478 123.569 120.200 -0.182 0.000 2.158 176 E HA 0.645 5.001 4.350 0.009 0.000 0.271 176 E C -1.244 175.336 176.600 -0.034 0.000 0.911 176 E CA -0.704 55.631 56.400 -0.108 0.000 0.767 176 E CB 2.401 32.078 29.700 -0.038 0.000 1.120 176 E HN 0.779 nan 8.360 nan 0.000 0.405 177 H N 2.070 121.057 119.070 -0.138 0.000 2.961 177 H HA 0.246 4.807 4.556 0.009 0.000 0.371 177 H C -2.276 173.010 175.328 -0.070 0.000 1.190 177 H CA -2.048 53.920 56.048 -0.133 0.000 1.138 177 H CB 2.023 31.691 29.762 -0.157 0.000 1.816 177 H HN 0.198 nan 8.280 nan 0.000 0.551 178 P HA -0.125 nan 4.420 nan 0.000 0.223 178 P C 0.627 177.873 177.300 -0.090 0.000 1.144 178 P CA 1.684 64.618 63.100 -0.277 0.000 0.783 178 P CB 0.258 31.747 31.700 -0.353 0.000 0.771 179 S N -2.273 113.455 115.700 0.046 0.000 2.575 179 S HA 0.133 4.608 4.470 0.009 0.000 0.215 179 S C 0.468 175.134 174.600 0.110 0.000 0.966 179 S CA -0.176 58.122 58.200 0.163 0.000 0.911 179 S CB -0.639 62.768 63.200 0.345 0.000 0.780 179 S HN 0.014 nan 8.310 nan 0.000 0.514 180 L N 1.711 122.978 121.223 0.073 0.000 2.305 180 L HA 0.483 4.828 4.340 0.009 0.000 0.284 180 L C 0.895 177.770 176.870 0.008 0.000 1.013 180 L CA -0.735 54.125 54.840 0.034 0.000 0.819 180 L CB 1.658 43.726 42.059 0.016 0.000 1.227 180 L HN 0.010 nan 8.230 nan 0.000 0.417 181 K N 0.711 121.115 120.400 0.007 0.000 2.148 181 K HA -0.012 4.313 4.320 0.009 0.000 0.204 181 K C 0.696 177.293 176.600 -0.005 0.000 1.050 181 K CA 0.785 57.073 56.287 0.002 0.000 0.942 181 K CB 0.153 32.655 32.500 0.003 0.000 0.724 181 K HN 0.482 nan 8.250 nan 0.000 0.446 182 S N -0.312 115.381 115.700 -0.012 0.000 2.579 182 S HA 0.374 4.849 4.470 0.009 0.000 0.272 182 S C -2.828 171.741 174.600 -0.052 0.000 1.141 182 S CA -1.700 56.488 58.200 -0.021 0.000 0.843 182 S CB 1.474 64.666 63.200 -0.015 0.000 1.122 182 S HN -0.241 nan 8.310 nan 0.000 0.468 183 P HA 0.260 nan 4.420 nan 0.000 0.266 183 P C -0.888 176.302 177.300 -0.183 0.000 1.195 183 P CA -0.004 62.968 63.100 -0.214 0.000 0.768 183 P CB 0.181 31.632 31.700 -0.415 0.000 0.838 184 I N 2.203 122.654 120.570 -0.198 0.000 2.395 184 I HA 0.219 4.394 4.170 0.009 0.000 0.289 184 I C 0.603 176.626 176.117 -0.157 0.000 1.023 184 I CA 0.109 61.329 61.300 -0.132 0.000 1.350 184 I CB 0.824 38.760 38.000 -0.106 0.000 1.409 184 I HN 0.360 nan 8.210 nan 0.000 0.507 185 T N 3.464 117.964 114.554 -0.090 0.000 2.841 185 T HA 0.683 5.038 4.350 0.009 0.000 0.285 185 T C -0.706 173.984 174.700 -0.017 0.000 0.991 185 T CA -0.714 61.353 62.100 -0.056 0.000 0.966 185 T CB 1.547 70.394 68.868 -0.034 0.000 0.962 185 T HN 0.184 nan 8.240 nan 0.000 0.438 186 V N 3.151 123.066 119.914 0.001 0.000 2.540 186 V HA 0.502 4.627 4.120 0.009 0.000 0.302 186 V C -0.039 176.130 176.094 0.125 0.000 1.035 186 V CA -0.841 61.488 62.300 0.048 0.000 0.873 186 V CB 1.729 33.574 31.823 0.037 0.000 0.992 186 V HN 0.976 nan 8.190 nan 0.000 0.428 187 E N 2.322 122.613 120.200 0.152 0.000 2.250 187 E HA 0.486 4.842 4.350 0.009 0.000 0.265 187 E C -1.550 175.247 176.600 0.328 0.000 1.033 187 E CA -0.604 55.932 56.400 0.227 0.000 0.888 187 E CB 2.216 31.996 29.700 0.133 0.000 1.151 187 E HN 0.630 nan 8.360 nan 0.000 0.412 188 W N 1.673 123.110 121.300 0.229 0.000 2.968 188 W HA 0.360 5.026 4.660 0.009 0.000 0.337 188 W C -1.232 175.414 176.519 0.212 0.000 1.060 188 W CA -0.518 56.955 57.345 0.212 0.000 1.240 188 W CB 0.992 30.602 29.460 0.249 0.000 1.370 188 W HN 0.334 nan 8.180 nan 0.000 0.459 189 R N 3.945 123.984 120.500 -0.770 0.000 2.407 189 R HA 0.756 5.101 4.340 0.009 0.000 0.303 189 R C 0.405 175.999 176.300 -1.177 0.000 0.981 189 R CA -0.495 55.204 56.100 -0.669 0.000 0.905 189 R CB 1.606 31.699 30.300 -0.346 0.000 1.099 189 R HN 0.528 nan 8.270 nan 0.000 0.459 190 A N 0.000 122.415 122.820 -0.675 0.000 2.254 190 A HA 0.000 4.325 4.320 0.009 0.000 0.244 190 A CA 0.000 51.763 52.037 -0.456 0.000 0.836 190 A CB 0.000 19.003 19.000 0.005 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486