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 1vle_1_V DATA FIRST_RESID 1 DATA SEQUENCE MEQYYMVIDV AKCQDCNNCF MGCMDEHELN EWPGYTASMQ RGHRWMNIER DATA SEQUENCE RERGTYPRND INYRPTPCMH CENAPCVAKG NGAVYQREDG IVLIDPEKAK DATA SEQUENCE GKKELLDTCP YGVMYWNEEE NVAQKCTMCA HLLDDESWAP KMPRCAHNCG DATA SEQUENCE SFVYEFLKTT PEAMAKKVEE EGLEVIKPEL GTKPRVYYKN LYRFEKNYVT DATA SEQUENCE AGILVQGDCF EGAKVVLKSG GKEVASAETN FFGEFKFDAL DNGEYTVEID DATA SEQUENCE ADGKSYSDTV VIDDKSVDLG FIKL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 E N 2.157 122.323 120.200 -0.056 0.000 2.277 2 E HA 0.466 4.817 4.350 0.001 0.000 0.274 2 E C -0.980 175.529 176.600 -0.152 0.000 1.022 2 E CA -0.112 56.242 56.400 -0.077 0.000 0.853 2 E CB 1.355 30.994 29.700 -0.101 0.000 1.086 2 E HN 0.619 nan 8.360 nan 0.000 0.397 3 Q N 1.451 121.168 119.800 -0.137 0.000 2.458 3 Q HA 0.331 4.672 4.340 0.001 0.000 0.282 3 Q C -1.324 174.402 176.000 -0.456 0.000 1.106 3 Q CA -0.880 54.740 55.803 -0.304 0.000 0.814 3 Q CB 1.832 30.397 28.738 -0.288 0.000 1.425 3 Q HN 0.531 nan 8.270 nan 0.000 0.437 4 Y N 0.199 120.238 120.300 -0.435 0.000 2.310 4 Y HA 0.424 4.974 4.550 0.001 0.000 0.326 4 Y C -0.750 174.721 175.900 -0.716 0.000 1.151 4 Y CA -0.209 57.616 58.100 -0.458 0.000 1.195 4 Y CB 0.912 39.214 38.460 -0.264 0.000 1.210 4 Y HN 0.461 nan 8.280 nan 0.000 0.483 5 Y N 1.859 122.120 120.300 -0.065 0.000 2.597 5 Y HA 0.500 5.050 4.550 0.001 0.000 0.340 5 Y C -0.580 175.310 175.900 -0.017 0.000 1.097 5 Y CA -1.295 56.817 58.100 0.020 0.000 1.037 5 Y CB 2.127 40.622 38.460 0.059 0.000 1.305 5 Y HN 0.439 nan 8.280 nan 0.000 0.463 6 M N 2.534 122.313 119.600 0.298 0.000 2.263 6 M HA 0.741 5.221 4.480 0.001 0.000 0.295 6 M C -2.287 174.139 176.300 0.210 0.000 1.028 6 M CA -0.778 54.694 55.300 0.287 0.000 0.921 6 M CB 1.429 34.227 32.600 0.329 0.000 1.601 6 M HN 0.479 nan 8.290 nan 0.000 0.440 7 V N 6.396 126.406 119.914 0.159 0.000 2.409 7 V HA 0.516 4.637 4.120 0.001 0.000 0.291 7 V C -0.390 175.684 176.094 -0.033 0.000 1.020 7 V CA -0.509 61.825 62.300 0.057 0.000 0.848 7 V CB 1.583 33.436 31.823 0.051 0.000 0.990 7 V HN 0.774 nan 8.190 nan 0.000 0.430 8 I N 3.650 124.096 120.570 -0.205 0.000 2.378 8 I HA 0.375 4.545 4.170 0.001 0.000 0.291 8 I C -0.457 175.601 176.117 -0.098 0.000 0.992 8 I CA -0.374 60.761 61.300 -0.275 0.000 1.154 8 I CB 1.815 39.560 38.000 -0.426 0.000 1.315 8 I HN 0.509 nan 8.210 nan 0.000 0.448 9 D N 6.233 126.592 120.400 -0.069 0.000 2.428 9 D HA 0.154 4.795 4.640 0.001 0.000 0.221 9 D C 0.957 177.274 176.300 0.028 0.000 1.123 9 D CA -0.248 53.761 54.000 0.015 0.000 0.869 9 D CB 1.567 42.384 40.800 0.029 0.000 1.032 9 D HN 0.255 nan 8.370 nan 0.000 0.506 10 V N 4.006 123.959 119.914 0.066 0.000 2.380 10 V HA -0.274 3.846 4.120 0.001 0.000 0.251 10 V C 2.453 178.564 176.094 0.028 0.000 1.063 10 V CA 2.145 64.473 62.300 0.047 0.000 1.055 10 V CB -0.687 31.144 31.823 0.013 0.000 0.657 10 V HN 0.681 nan 8.190 nan 0.000 0.455 11 A N -0.735 122.086 122.820 0.002 0.000 2.125 11 A HA -0.174 4.147 4.320 0.001 0.000 0.219 11 A C 2.141 179.758 177.584 0.055 0.000 1.156 11 A CA 1.545 53.588 52.037 0.010 0.000 0.671 11 A CB -0.295 18.715 19.000 0.017 0.000 0.794 11 A HN 0.600 nan 8.150 nan 0.000 0.459 12 K N -1.844 118.597 120.400 0.069 0.000 2.358 12 K HA 0.166 4.487 4.320 0.001 0.000 0.200 12 K C -0.138 176.529 176.600 0.112 0.000 1.030 12 K CA -0.338 56.005 56.287 0.094 0.000 1.097 12 K CB 0.239 32.801 32.500 0.103 0.000 0.862 12 K HN 0.363 nan 8.250 nan 0.000 0.534 13 C N 2.588 121.965 119.300 0.128 0.000 2.637 13 C HA 0.053 4.514 4.460 0.001 0.000 0.418 13 C C 1.386 176.540 174.990 0.273 0.000 1.319 13 C CA 0.065 59.186 59.018 0.172 0.000 1.949 13 C CB 0.001 27.879 27.740 0.231 0.000 2.639 13 C HN 0.581 nan 8.230 nan 0.000 0.594 14 Q N 1.470 121.354 119.800 0.140 0.000 2.149 14 Q HA 0.212 4.552 4.340 0.001 0.000 0.221 14 Q C 0.152 176.015 176.000 -0.227 0.000 0.807 14 Q CA 0.133 56.002 55.803 0.110 0.000 1.000 14 Q CB 0.070 28.861 28.738 0.090 0.000 1.157 14 Q HN 0.740 nan 8.270 nan 0.000 0.487 15 D N 0.435 120.579 120.400 -0.428 0.000 2.772 15 D HA -0.208 4.432 4.640 0.001 0.000 0.233 15 D C 0.557 176.705 176.300 -0.253 0.000 1.143 15 D CA 1.045 54.699 54.000 -0.578 0.000 0.700 15 D CB -1.363 38.603 40.800 -1.390 0.000 1.076 15 D HN 0.681 nan 8.370 nan 0.000 0.430 16 C N -1.508 117.724 119.300 -0.114 0.000 2.481 16 C HA 0.199 4.659 4.460 0.001 0.000 0.275 16 C C 1.437 176.418 174.990 -0.015 0.000 1.419 16 C CA 0.293 59.281 59.018 -0.049 0.000 1.773 16 C CB -0.879 26.849 27.740 -0.021 0.000 1.862 16 C HN 0.633 nan 8.230 nan 0.000 0.530 17 N N 1.133 119.837 118.700 0.006 0.000 2.818 17 N HA -0.172 4.569 4.740 0.001 0.000 0.250 17 N C -0.022 175.536 175.510 0.080 0.000 1.108 17 N CA 0.790 53.891 53.050 0.085 0.000 0.745 17 N CB -1.435 37.130 38.487 0.129 0.000 1.104 17 N HN 0.629 nan 8.380 nan 0.000 0.557 18 N N 0.463 119.190 118.700 0.045 0.000 2.223 18 N HA -0.033 4.707 4.740 0.001 0.000 0.185 18 N C 1.809 177.335 175.510 0.026 0.000 1.016 18 N CA 1.544 54.602 53.050 0.013 0.000 0.863 18 N CB -0.283 38.199 38.487 -0.008 0.000 0.983 18 N HN 0.497 nan 8.380 nan 0.000 0.429 19 C N 0.254 119.605 119.300 0.085 0.000 2.440 19 C HA -0.095 4.365 4.460 0.001 0.000 0.282 19 C C 2.373 177.440 174.990 0.128 0.000 1.223 19 C CA 0.037 59.108 59.018 0.089 0.000 1.744 19 C CB -1.634 26.213 27.740 0.178 0.000 2.061 19 C HN 0.373 nan 8.230 nan 0.000 0.456 20 F N 1.714 121.666 119.950 0.004 0.000 2.087 20 F HA -0.228 4.299 4.527 0.000 0.000 0.299 20 F C 2.320 178.091 175.800 -0.049 0.000 1.100 20 F CA 2.063 60.053 58.000 -0.015 0.000 1.226 20 F CB -0.836 38.158 39.000 -0.011 0.000 0.983 20 F HN 0.083 nan 8.300 nan 0.000 0.479 21 M N 0.733 120.226 119.600 -0.177 0.000 2.279 21 M HA -0.010 4.470 4.480 0.001 0.000 0.264 21 M C 2.402 178.584 176.300 -0.197 0.000 1.062 21 M CA 1.514 56.638 55.300 -0.295 0.000 1.099 21 M CB -1.632 30.866 32.600 -0.169 0.000 1.394 21 M HN 0.229 nan 8.290 nan 0.000 0.426 22 G N -1.529 107.211 108.800 -0.101 0.000 2.402 22 G HA2 -0.188 3.772 3.960 0.001 0.000 0.216 22 G HA3 -0.188 3.772 3.960 0.001 0.000 0.216 22 G C 1.698 176.534 174.900 -0.107 0.000 1.162 22 G CA 0.910 45.957 45.100 -0.088 0.000 0.777 22 G HN 0.501 nan 8.290 nan 0.000 0.539 23 C N 0.657 119.931 119.300 -0.044 0.000 2.436 23 C HA -0.008 4.452 4.460 0.001 0.000 0.277 23 C C 3.070 177.982 174.990 -0.130 0.000 1.241 23 C CA 1.205 60.235 59.018 0.020 0.000 1.721 23 C CB -0.778 27.030 27.740 0.112 0.000 2.043 23 C HN 0.465 nan 8.230 nan 0.000 0.472 24 M N 0.236 119.700 119.600 -0.227 0.000 2.202 24 M HA -0.175 4.306 4.480 0.001 0.000 0.262 24 M C 1.746 177.913 176.300 -0.223 0.000 1.063 24 M CA 1.952 57.082 55.300 -0.283 0.000 1.097 24 M CB -0.843 31.516 32.600 -0.402 0.000 1.382 24 M HN 0.434 nan 8.290 nan 0.000 0.413 25 D N 0.321 120.599 120.400 -0.203 0.000 2.178 25 D HA -0.176 4.465 4.640 0.001 0.000 0.202 25 D C 1.852 178.059 176.300 -0.156 0.000 0.974 25 D CA 1.270 55.174 54.000 -0.159 0.000 0.841 25 D CB 0.177 40.898 40.800 -0.132 0.000 0.953 25 D HN 0.249 nan 8.370 nan 0.000 0.478 26 E N -1.255 118.803 120.200 -0.237 0.000 2.140 26 E HA -0.043 4.308 4.350 0.001 0.000 0.191 26 E C 1.392 177.823 176.600 -0.281 0.000 0.973 26 E CA 1.069 57.273 56.400 -0.327 0.000 0.829 26 E CB 0.071 29.392 29.700 -0.632 0.000 0.781 26 E HN 0.431 nan 8.360 nan 0.000 0.466 27 H N -1.195 117.872 119.070 -0.005 0.000 2.885 27 H HA 0.175 4.731 4.556 0.001 0.000 0.260 27 H C 1.418 176.645 175.328 -0.168 0.000 0.985 27 H CA 0.348 56.371 56.048 -0.042 0.000 1.210 27 H CB 0.471 30.082 29.762 -0.252 0.000 1.466 27 H HN 0.137 nan 8.280 nan 0.000 0.493 28 E N 1.590 121.714 120.200 -0.126 0.000 2.047 28 E HA -0.048 4.302 4.350 0.001 0.000 0.191 28 E C 1.678 178.200 176.600 -0.130 0.000 0.987 28 E CA 0.576 56.881 56.400 -0.159 0.000 0.799 28 E CB 0.165 29.751 29.700 -0.190 0.000 0.752 28 E HN 0.349 nan 8.360 nan 0.000 0.449 29 L N 0.959 122.106 121.223 -0.127 0.000 2.640 29 L HA 0.131 4.471 4.340 0.001 0.000 0.230 29 L C 0.004 176.768 176.870 -0.178 0.000 1.123 29 L CA -0.027 54.733 54.840 -0.134 0.000 0.900 29 L CB 0.194 42.182 42.059 -0.119 0.000 1.146 29 L HN -0.061 nan 8.230 nan 0.000 0.484 30 N N 0.338 118.914 118.700 -0.208 0.000 2.335 30 N HA 0.368 5.108 4.740 0.001 0.000 0.304 30 N C -0.856 174.330 175.510 -0.541 0.000 1.135 30 N CA -0.396 52.391 53.050 -0.438 0.000 0.817 30 N CB 1.865 40.047 38.487 -0.509 0.000 1.294 30 N HN -0.001 nan 8.380 nan 0.000 0.497 31 E N 0.292 120.021 120.200 -0.784 0.000 2.222 31 E HA 0.361 4.711 4.350 0.001 0.000 0.267 31 E C -1.055 175.041 176.600 -0.841 0.000 0.884 31 E CA -0.528 55.538 56.400 -0.555 0.000 0.764 31 E CB 1.789 31.312 29.700 -0.295 0.000 1.169 31 E HN 0.411 nan 8.360 nan 0.000 0.413 32 W N 3.714 125.003 121.300 -0.017 0.000 2.413 32 W HA 0.317 4.978 4.660 0.000 0.000 0.308 32 W C -2.332 174.275 176.519 0.147 0.000 0.997 32 W CA -2.134 55.209 57.345 -0.004 0.000 1.447 32 W CB 1.064 30.379 29.460 -0.242 0.000 1.263 32 W HN 0.307 nan 8.180 nan 0.000 0.416 33 P HA -0.013 nan 4.420 nan 0.000 0.258 33 P C 1.053 178.465 177.300 0.186 0.000 1.172 33 P CA 2.101 65.309 63.100 0.180 0.000 0.762 33 P CB 0.493 32.271 31.700 0.129 0.000 0.764 34 G N 1.961 110.801 108.800 0.067 0.000 2.268 34 G HA2 -0.361 3.599 3.960 0.001 0.000 0.240 34 G HA3 -0.361 3.599 3.960 0.001 0.000 0.240 34 G C 0.682 175.483 174.900 -0.165 0.000 1.010 34 G CA 0.140 45.182 45.100 -0.097 0.000 0.618 34 G HN 0.485 nan 8.290 nan 0.000 0.516 35 Y N 0.189 120.575 120.300 0.143 0.000 2.351 35 Y HA 0.556 5.106 4.550 0.001 0.000 0.291 35 Y C 1.601 177.554 175.900 0.088 0.000 1.153 35 Y CA 1.254 59.430 58.100 0.127 0.000 1.193 35 Y CB 0.468 39.016 38.460 0.146 0.000 1.187 35 Y HN 0.446 nan 8.280 nan 0.000 0.524 36 T N -0.702 114.040 114.554 0.313 0.000 2.893 36 T HA 0.660 5.011 4.350 0.001 0.000 0.337 36 T C -1.305 173.517 174.700 0.203 0.000 1.587 36 T CA -0.434 61.791 62.100 0.209 0.000 1.066 36 T CB 0.609 69.594 68.868 0.196 0.000 1.414 36 T HN 0.308 nan 8.240 nan 0.000 0.488 37 A N 2.241 125.142 122.820 0.135 0.000 2.249 37 A HA 0.762 5.082 4.320 0.001 0.000 0.281 37 A C 0.857 178.512 177.584 0.119 0.000 1.127 37 A CA 0.099 52.179 52.037 0.073 0.000 0.833 37 A CB -0.104 18.913 19.000 0.028 0.000 1.140 37 A HN 1.734 nan 8.150 nan 0.000 0.502 38 S N 0.337 116.053 115.700 0.026 0.000 2.568 38 S HA 0.264 4.735 4.470 0.001 0.000 0.282 38 S C 0.374 175.009 174.600 0.058 0.000 1.338 38 S CA -0.157 58.053 58.200 0.016 0.000 1.045 38 S CB -0.062 63.095 63.200 -0.072 0.000 0.873 38 S HN 0.817 nan 8.310 nan 0.000 0.516 39 M N 2.029 121.626 119.600 -0.004 0.000 2.245 39 M HA 0.115 4.596 4.480 0.001 0.000 0.330 39 M C 0.136 176.336 176.300 -0.167 0.000 1.098 39 M CA -0.020 55.212 55.300 -0.113 0.000 1.172 39 M CB 0.546 32.795 32.600 -0.586 0.000 1.467 39 M HN 0.911 nan 8.290 nan 0.000 0.454 40 Q N 3.599 123.246 119.800 -0.254 0.000 2.257 40 Q HA 0.292 4.632 4.340 0.001 0.000 0.255 40 Q C -0.941 174.803 176.000 -0.427 0.000 0.920 40 Q CA -0.576 54.969 55.803 -0.431 0.000 0.927 40 Q CB 1.040 29.329 28.738 -0.749 0.000 1.229 40 Q HN 0.714 nan 8.270 nan 0.000 0.433 41 R N 1.618 121.965 120.500 -0.256 0.000 2.538 41 R HA 0.077 4.417 4.340 0.001 0.000 0.282 41 R C 0.891 177.121 176.300 -0.116 0.000 1.009 41 R CA 1.509 57.512 56.100 -0.162 0.000 1.063 41 R CB 0.186 30.419 30.300 -0.111 0.000 0.945 41 R HN 1.057 nan 8.270 nan 0.000 0.414 42 G N 1.185 109.972 108.800 -0.021 0.000 2.254 42 G HA2 -0.260 3.700 3.960 0.001 0.000 0.225 42 G HA3 -0.260 3.700 3.960 0.001 0.000 0.225 42 G C 0.060 175.023 174.900 0.106 0.000 1.003 42 G CA -0.330 44.809 45.100 0.065 0.000 0.622 42 G HN 0.737 nan 8.290 nan 0.000 0.507 43 H N 0.415 119.419 119.070 -0.110 0.000 2.679 43 H HA 0.536 5.092 4.556 0.001 0.000 0.369 43 H C 0.628 175.681 175.328 -0.459 0.000 1.178 43 H CA -0.107 55.695 56.048 -0.409 0.000 1.419 43 H CB 0.477 30.083 29.762 -0.260 0.000 1.458 43 H HN 0.150 nan 8.280 nan 0.000 0.605 44 R N 2.367 122.388 120.500 -0.798 0.000 2.681 44 R HA -0.006 4.334 4.340 0.001 0.000 0.277 44 R C -0.058 176.221 176.300 -0.034 0.000 1.563 44 R CA -0.363 55.518 56.100 -0.366 0.000 1.673 44 R CB 0.296 30.431 30.300 -0.274 0.000 1.258 44 R HN 0.677 nan 8.270 nan 0.000 0.650 45 W N 0.689 121.900 121.300 -0.148 0.000 2.325 45 W HA -0.147 4.514 4.660 0.001 0.000 0.299 45 W C 0.931 177.485 176.519 0.058 0.000 1.215 45 W CA 0.658 58.013 57.345 0.018 0.000 1.244 45 W CB -0.128 29.351 29.460 0.032 0.000 1.140 45 W HN 0.223 nan 8.180 nan 0.000 0.523 46 M N 1.571 121.328 119.600 0.262 0.000 2.047 46 M HA 0.251 4.731 4.480 0.001 0.000 0.342 46 M C -0.964 175.325 176.300 -0.018 0.000 1.058 46 M CA -0.275 55.123 55.300 0.164 0.000 0.991 46 M CB 0.496 33.224 32.600 0.213 0.000 1.474 46 M HN -0.239 nan 8.290 nan 0.000 0.419 47 N N 5.912 124.626 118.700 0.023 0.000 2.476 47 N HA 0.380 5.120 4.740 0.001 0.000 0.257 47 N C -1.609 173.890 175.510 -0.018 0.000 0.970 47 N CA -0.273 52.753 53.050 -0.039 0.000 0.938 47 N CB 0.715 39.243 38.487 0.067 0.000 1.144 47 N HN 0.829 nan 8.380 nan 0.000 0.500 48 I N 2.881 123.415 120.570 -0.060 0.000 2.281 48 I HA 0.125 4.296 4.170 0.001 0.000 0.293 48 I C 0.526 176.668 176.117 0.042 0.000 1.085 48 I CA -0.541 60.758 61.300 -0.003 0.000 1.257 48 I CB 0.464 38.459 38.000 -0.008 0.000 1.430 48 I HN 0.179 nan 8.210 nan 0.000 0.489 49 E N 7.082 127.302 120.200 0.035 0.000 2.354 49 E HA 0.312 4.662 4.350 0.001 0.000 0.269 49 E C -0.283 176.535 176.600 0.363 0.000 1.036 49 E CA -0.159 56.331 56.400 0.151 0.000 0.876 49 E CB 1.055 30.812 29.700 0.096 0.000 1.009 49 E HN 0.466 nan 8.360 nan 0.000 0.416 50 R N 2.205 122.954 120.500 0.416 0.000 2.534 50 R HA 0.520 4.861 4.340 0.001 0.000 0.301 50 R C 0.121 176.550 176.300 0.215 0.000 0.961 50 R CA -0.703 55.658 56.100 0.436 0.000 0.871 50 R CB 2.374 32.908 30.300 0.389 0.000 1.170 50 R HN 0.238 nan 8.270 nan 0.000 0.446 51 R N 2.416 122.918 120.500 0.004 0.000 2.510 51 R HA 0.179 4.519 4.340 0.001 0.000 0.294 51 R C -1.082 175.078 176.300 -0.234 0.000 1.056 51 R CA -0.397 55.551 56.100 -0.252 0.000 0.918 51 R CB 1.717 31.556 30.300 -0.768 0.000 1.187 51 R HN 0.706 nan 8.270 nan 0.000 0.437 52 E N 3.412 123.525 120.200 -0.145 0.000 2.313 52 E HA 0.327 4.678 4.350 0.001 0.000 0.272 52 E C -0.451 176.079 176.600 -0.117 0.000 1.038 52 E CA -0.458 55.878 56.400 -0.107 0.000 0.863 52 E CB 1.560 31.229 29.700 -0.051 0.000 1.060 52 E HN 0.365 nan 8.360 nan 0.000 0.402 53 R N 0.718 121.172 120.500 -0.077 0.000 2.854 53 R HA 0.606 4.946 4.340 0.001 0.000 0.271 53 R C 0.039 176.299 176.300 -0.068 0.000 0.994 53 R CA -0.445 55.593 56.100 -0.104 0.000 0.945 53 R CB 1.931 32.178 30.300 -0.088 0.000 1.194 53 R HN 0.778 nan 8.270 nan 0.000 0.476 54 G N 0.692 109.381 108.800 -0.186 0.000 2.697 54 G HA2 -0.266 3.695 3.960 0.001 0.000 0.240 54 G HA3 -0.266 3.695 3.960 0.001 0.000 0.240 54 G C -0.516 174.354 174.900 -0.051 0.000 1.346 54 G CA -0.120 44.901 45.100 -0.132 0.000 0.887 54 G HN 0.843 nan 8.290 nan 0.000 0.569 55 T N -3.149 111.387 114.554 -0.030 0.000 2.906 55 T HA 0.579 4.929 4.350 0.001 0.000 0.295 55 T C -0.268 174.436 174.700 0.006 0.000 1.061 55 T CA -0.055 62.044 62.100 -0.002 0.000 1.000 55 T CB 2.054 70.914 68.868 -0.014 0.000 1.103 55 T HN 1.704 nan 8.240 nan 0.000 0.486 56 Y N 3.927 124.191 120.300 -0.060 0.000 2.811 56 Y HA 0.296 4.846 4.550 0.001 0.000 0.334 56 Y C -1.346 174.494 175.900 -0.099 0.000 1.247 56 Y CA -0.983 57.074 58.100 -0.072 0.000 1.526 56 Y CB 0.791 39.216 38.460 -0.058 0.000 1.284 56 Y HN 0.525 nan 8.280 nan 0.000 0.586 57 P HA 0.163 nan 4.420 nan 0.000 0.266 57 P C -0.439 176.560 177.300 -0.502 0.000 1.381 57 P CA 0.386 62.800 63.100 -1.144 0.000 0.940 57 P CB 0.401 31.227 31.700 -1.456 0.000 1.435 58 R N 1.154 121.455 120.500 -0.332 0.000 2.935 58 R HA 0.202 4.543 4.340 0.001 0.000 0.354 58 R C 0.168 176.426 176.300 -0.071 0.000 1.206 58 R CA -0.255 55.707 56.100 -0.231 0.000 1.082 58 R CB -0.140 30.011 30.300 -0.248 0.000 1.431 58 R HN 0.398 nan 8.270 nan 0.000 0.582 59 N N -0.045 118.629 118.700 -0.045 0.000 2.476 59 N HA 0.291 5.032 4.740 0.001 0.000 0.276 59 N C -0.620 174.906 175.510 0.027 0.000 1.204 59 N CA -0.696 52.386 53.050 0.053 0.000 0.974 59 N CB 0.923 39.434 38.487 0.040 0.000 1.204 59 N HN -0.043 nan 8.380 nan 0.000 0.543 60 D N -1.263 119.174 120.400 0.062 0.000 2.759 60 D HA 0.516 5.156 4.640 0.001 0.000 0.321 60 D C -1.242 175.045 176.300 -0.021 0.000 1.267 60 D CA -0.668 53.334 54.000 0.004 0.000 0.933 60 D CB 0.954 41.740 40.800 -0.022 0.000 1.431 60 D HN 0.667 nan 8.370 nan 0.000 0.504 61 I N -0.647 119.872 120.570 -0.085 0.000 2.787 61 I HA 0.427 4.598 4.170 0.001 0.000 0.294 61 I C -2.037 173.877 176.117 -0.339 0.000 1.365 61 I CA -0.542 60.640 61.300 -0.197 0.000 1.029 61 I CB 1.795 39.680 38.000 -0.192 0.000 1.313 61 I HN 0.412 nan 8.210 nan 0.000 0.431 62 N N 5.040 123.499 118.700 -0.402 0.000 2.357 62 N HA 0.519 5.259 4.740 0.001 0.000 0.284 62 N C -1.973 173.348 175.510 -0.316 0.000 1.236 62 N CA -0.427 52.412 53.050 -0.352 0.000 0.774 62 N CB 2.163 40.617 38.487 -0.054 0.000 1.534 62 N HN 0.411 nan 8.380 nan 0.000 0.478 63 Y N -0.275 120.160 120.300 0.226 0.000 2.562 63 Y HA 0.515 5.065 4.550 0.000 0.000 0.343 63 Y C 0.410 176.270 175.900 -0.066 0.000 1.025 63 Y CA -0.965 57.235 58.100 0.166 0.000 1.082 63 Y CB 2.235 40.748 38.460 0.088 0.000 1.264 63 Y HN 0.185 nan 8.280 nan 0.000 0.478 64 R N 2.602 123.002 120.500 -0.167 0.000 2.576 64 R HA 0.399 4.740 4.340 0.001 0.000 0.283 64 R C -3.253 172.951 176.300 -0.160 0.000 1.493 64 R CA -1.941 53.903 56.100 -0.427 0.000 1.170 64 R CB 1.171 30.699 30.300 -1.287 0.000 1.189 64 R HN 0.331 nan 8.270 nan 0.000 0.542 65 P HA 0.044 nan 4.420 nan 0.000 0.265 65 P C -1.044 176.355 177.300 0.166 0.000 1.222 65 P CA 0.385 63.547 63.100 0.104 0.000 0.767 65 P CB 0.960 32.739 31.700 0.132 0.000 0.801 66 T N 6.563 121.185 114.554 0.113 0.000 2.963 66 T HA 0.337 4.687 4.350 0.001 0.000 0.343 66 T C -2.108 172.677 174.700 0.142 0.000 1.146 66 T CA -1.449 60.733 62.100 0.136 0.000 1.016 66 T CB 0.919 69.817 68.868 0.051 0.000 1.046 66 T HN 0.293 nan 8.240 nan 0.000 0.496 67 P HA 0.352 nan 4.420 nan 0.000 0.346 67 P C -0.124 177.233 177.300 0.096 0.000 1.325 67 P CA -0.598 62.600 63.100 0.163 0.000 0.803 67 P CB 0.834 32.651 31.700 0.195 0.000 1.856 68 C N 0.519 119.868 119.300 0.082 0.000 2.463 68 C HA 0.294 4.754 4.460 0.001 0.000 0.380 68 C C 2.206 177.162 174.990 -0.056 0.000 1.264 68 C CA -0.498 58.461 59.018 -0.098 0.000 2.161 68 C CB -1.042 26.480 27.740 -0.364 0.000 2.515 68 C HN 0.336 nan 8.230 nan 0.000 0.565 69 M N 2.147 121.609 119.600 -0.230 0.000 2.419 69 M HA 0.034 4.514 4.480 0.001 0.000 0.264 69 M C 1.003 177.277 176.300 -0.044 0.000 1.082 69 M CA 1.031 56.203 55.300 -0.213 0.000 1.119 69 M CB -1.500 30.776 32.600 -0.540 0.000 1.398 69 M HN 0.938 nan 8.290 nan 0.000 0.453 70 H N -0.779 118.222 119.070 -0.114 0.000 2.655 70 H HA -0.140 4.417 4.556 0.001 0.000 0.313 70 H C 0.371 175.658 175.328 -0.068 0.000 1.141 70 H CA 0.379 56.380 56.048 -0.078 0.000 1.138 70 H CB -2.356 27.371 29.762 -0.058 0.000 1.446 70 H HN 0.579 nan 8.280 nan 0.000 0.415 71 C N -0.932 118.356 119.300 -0.020 0.000 2.611 71 C HA 0.008 4.468 4.460 0.001 0.000 0.416 71 C C 2.104 177.113 174.990 0.032 0.000 1.366 71 C CA -0.239 58.780 59.018 0.001 0.000 1.761 71 C CB 0.602 28.351 27.740 0.015 0.000 2.619 71 C HN 0.662 nan 8.230 nan 0.000 0.606 72 E N 1.226 121.455 120.200 0.048 0.000 2.219 72 E HA -0.216 4.134 4.350 0.001 0.000 0.198 72 E C 0.805 177.435 176.600 0.051 0.000 0.998 72 E CA 1.223 57.657 56.400 0.056 0.000 0.818 72 E CB -0.137 29.611 29.700 0.080 0.000 0.741 72 E HN 0.799 nan 8.360 nan 0.000 0.477 73 N N 0.267 118.997 118.700 0.051 0.000 2.914 73 N HA 0.271 5.011 4.740 0.001 0.000 0.304 73 N C -1.258 174.279 175.510 0.045 0.000 1.727 73 N CA -0.468 52.610 53.050 0.048 0.000 0.986 73 N CB 0.642 39.159 38.487 0.051 0.000 1.297 73 N HN 0.002 nan 8.380 nan 0.000 0.490 74 A N 1.513 124.354 122.820 0.035 0.000 2.515 74 A HA 0.149 4.469 4.320 0.001 0.000 0.263 74 A C -1.468 176.130 177.584 0.023 0.000 1.096 74 A CA -0.782 51.270 52.037 0.025 0.000 0.769 74 A CB 0.266 19.266 19.000 -0.001 0.000 1.040 74 A HN 0.395 nan 8.150 nan 0.000 0.505 75 P HA -0.129 nan 4.420 nan 0.000 0.216 75 P C 1.373 178.677 177.300 0.005 0.000 1.153 75 P CA 1.690 64.799 63.100 0.015 0.000 0.848 75 P CB -0.102 31.605 31.700 0.013 0.000 0.787 76 C N -3.177 116.122 119.300 -0.002 0.000 2.491 76 C HA 0.111 4.571 4.460 0.001 0.000 0.277 76 C C 2.421 177.410 174.990 -0.003 0.000 1.455 76 C CA -0.283 58.730 59.018 -0.009 0.000 1.758 76 C CB -1.785 25.941 27.740 -0.024 0.000 1.745 76 C HN 0.049 nan 8.230 nan 0.000 0.558 77 V N 1.648 121.564 119.914 0.003 0.000 2.379 77 V HA 0.015 4.135 4.120 0.001 0.000 0.243 77 V C 2.989 179.098 176.094 0.025 0.000 1.035 77 V CA 2.039 64.350 62.300 0.018 0.000 1.035 77 V CB -1.040 30.797 31.823 0.023 0.000 0.673 77 V HN 0.566 nan 8.190 nan 0.000 0.457 78 A N -0.315 122.517 122.820 0.020 0.000 1.930 78 A HA -0.123 4.197 4.320 0.001 0.000 0.217 78 A C 2.122 179.714 177.584 0.014 0.000 1.175 78 A CA 1.320 53.368 52.037 0.018 0.000 0.627 78 A CB -0.207 18.802 19.000 0.016 0.000 0.815 78 A HN 0.409 nan 8.150 nan 0.000 0.443 79 K N -0.527 119.878 120.400 0.009 0.000 2.379 79 K HA 0.081 4.402 4.320 0.001 0.000 0.194 79 K C 1.806 178.411 176.600 0.008 0.000 1.031 79 K CA 0.787 57.077 56.287 0.005 0.000 1.037 79 K CB -0.289 32.209 32.500 -0.003 0.000 0.824 79 K HN 0.410 nan 8.250 nan 0.000 0.516 80 G N 1.927 110.735 108.800 0.014 0.000 2.471 80 G HA2 -0.246 3.714 3.960 0.001 0.000 0.219 80 G HA3 -0.246 3.714 3.960 0.001 0.000 0.219 80 G C 0.714 175.631 174.900 0.028 0.000 1.125 80 G CA 0.108 45.220 45.100 0.021 0.000 0.775 80 G HN 0.411 nan 8.290 nan 0.000 0.548 81 N N -0.556 118.160 118.700 0.026 0.000 2.740 81 N HA -0.218 4.522 4.740 0.001 0.000 0.248 81 N C 1.326 176.855 175.510 0.032 0.000 1.062 81 N CA 1.501 54.566 53.050 0.025 0.000 0.704 81 N CB -1.364 37.134 38.487 0.019 0.000 0.968 81 N HN 1.166 nan 8.380 nan 0.000 0.547 82 G N -1.800 107.026 108.800 0.043 0.000 2.176 82 G HA2 -0.270 3.690 3.960 0.001 0.000 0.253 82 G HA3 -0.270 3.690 3.960 0.001 0.000 0.253 82 G C 0.948 175.892 174.900 0.073 0.000 0.979 82 G CA 1.099 46.231 45.100 0.053 0.000 0.641 82 G HN 1.194 nan 8.290 nan 0.000 0.530 83 A N -0.868 121.993 122.820 0.068 0.000 2.119 83 A HA 0.625 4.945 4.320 0.001 0.000 0.216 83 A C 0.936 178.577 177.584 0.095 0.000 1.152 83 A CA 1.672 53.755 52.037 0.075 0.000 0.708 83 A CB 0.315 19.349 19.000 0.058 0.000 0.805 83 A HN 1.177 nan 8.150 nan 0.000 0.460 84 V N -0.006 119.967 119.914 0.099 0.000 2.733 84 V HA 0.508 4.628 4.120 0.001 0.000 0.306 84 V C -0.859 175.315 176.094 0.133 0.000 1.084 84 V CA -0.896 61.443 62.300 0.065 0.000 0.905 84 V CB 1.348 33.162 31.823 -0.014 0.000 1.010 84 V HN 0.447 nan 8.190 nan 0.000 0.424 85 Y N 1.184 121.485 120.300 0.002 0.000 2.662 85 Y HA 0.834 5.385 4.550 0.001 0.000 0.335 85 Y C -0.431 175.482 175.900 0.022 0.000 1.066 85 Y CA -1.502 56.604 58.100 0.010 0.000 1.116 85 Y CB 1.691 40.155 38.460 0.006 0.000 1.308 85 Y HN 0.583 nan 8.280 nan 0.000 0.502 86 Q N 2.122 122.021 119.800 0.165 0.000 2.327 86 Q HA 0.452 4.792 4.340 0.001 0.000 0.270 86 Q C -1.137 174.961 176.000 0.164 0.000 1.022 86 Q CA -0.842 55.010 55.803 0.082 0.000 0.773 86 Q CB 1.307 30.084 28.738 0.064 0.000 1.251 86 Q HN 0.857 nan 8.270 nan 0.000 0.457 87 R N 2.351 122.936 120.500 0.142 0.000 2.637 87 R HA 0.118 4.458 4.340 0.001 0.000 0.269 87 R C 0.499 176.856 176.300 0.095 0.000 1.089 87 R CA -0.378 55.819 56.100 0.162 0.000 1.177 87 R CB 0.601 31.003 30.300 0.171 0.000 1.091 87 R HN 0.726 nan 8.270 nan 0.000 0.540 88 E N 1.101 121.347 120.200 0.077 0.000 2.204 88 E HA -0.184 4.166 4.350 0.001 0.000 0.195 88 E C 0.572 177.176 176.600 0.008 0.000 0.990 88 E CA 1.425 57.849 56.400 0.039 0.000 0.821 88 E CB 0.009 29.727 29.700 0.030 0.000 0.750 88 E HN 0.582 nan 8.360 nan 0.000 0.477 89 D N -1.014 119.395 120.400 0.014 0.000 2.336 89 D HA 0.032 4.672 4.640 0.001 0.000 0.229 89 D C 1.275 177.549 176.300 -0.043 0.000 1.061 89 D CA 0.714 54.684 54.000 -0.049 0.000 0.875 89 D CB 0.262 41.047 40.800 -0.024 0.000 0.904 89 D HN 0.197 nan 8.370 nan 0.000 0.525 90 G N 0.299 109.092 108.800 -0.011 0.000 2.268 90 G HA2 -0.287 3.673 3.960 0.001 0.000 0.240 90 G HA3 -0.287 3.673 3.960 0.001 0.000 0.240 90 G C 0.274 175.191 174.900 0.028 0.000 1.010 90 G CA 0.026 45.110 45.100 -0.026 0.000 0.618 90 G HN 0.434 nan 8.290 nan 0.000 0.516 91 I N 1.859 122.462 120.570 0.056 0.000 2.668 91 I HA 0.249 4.420 4.170 0.001 0.000 0.285 91 I C 0.644 176.825 176.117 0.107 0.000 1.168 91 I CA -0.031 61.306 61.300 0.062 0.000 1.424 91 I CB 1.096 39.119 38.000 0.038 0.000 1.377 91 I HN -0.069 nan 8.210 nan 0.000 0.560 92 V N 8.388 128.463 119.914 0.268 0.000 2.370 92 V HA 0.381 4.502 4.120 0.001 0.000 0.279 92 V C 0.109 176.123 176.094 -0.133 0.000 1.029 92 V CA -0.423 61.873 62.300 -0.007 0.000 0.870 92 V CB 1.246 33.028 31.823 -0.069 0.000 0.984 92 V HN 0.452 nan 8.190 nan 0.000 0.451 93 L N 5.824 126.788 121.223 -0.431 0.000 2.362 93 L HA 0.599 4.939 4.340 0.001 0.000 0.275 93 L C -0.254 176.331 176.870 -0.475 0.000 0.998 93 L CA -0.587 53.977 54.840 -0.460 0.000 0.820 93 L CB 2.272 44.024 42.059 -0.513 0.000 1.270 93 L HN 0.445 nan 8.230 nan 0.000 0.415 94 I N 1.832 122.265 120.570 -0.228 0.000 2.638 94 I HA 0.035 4.205 4.170 0.001 0.000 0.286 94 I C 0.309 176.431 176.117 0.008 0.000 1.088 94 I CA 0.098 61.334 61.300 -0.106 0.000 1.397 94 I CB 0.779 38.721 38.000 -0.097 0.000 1.414 94 I HN 0.592 nan 8.210 nan 0.000 0.566 95 D N 7.571 128.037 120.400 0.110 0.000 2.380 95 D HA 0.183 4.823 4.640 0.001 0.000 0.230 95 D C -1.766 174.582 176.300 0.080 0.000 1.154 95 D CA -1.928 52.174 54.000 0.170 0.000 0.859 95 D CB 1.627 42.535 40.800 0.180 0.000 1.045 95 D HN 0.168 nan 8.370 nan 0.000 0.495 96 P HA -0.178 nan 4.420 nan 0.000 0.218 96 P C 0.885 178.202 177.300 0.029 0.000 1.150 96 P CA 1.181 64.304 63.100 0.037 0.000 0.841 96 P CB 0.529 32.256 31.700 0.045 0.000 0.784 97 E N -0.615 119.604 120.200 0.032 0.000 2.065 97 E HA -0.002 4.349 4.350 0.001 0.000 0.191 97 E C 1.826 178.446 176.600 0.033 0.000 0.960 97 E CA 0.873 57.288 56.400 0.025 0.000 0.824 97 E CB -0.603 29.106 29.700 0.014 0.000 0.793 97 E HN 0.293 nan 8.360 nan 0.000 0.459 98 K N 1.068 121.491 120.400 0.038 0.000 2.211 98 K HA -0.036 4.284 4.320 0.001 0.000 0.204 98 K C 1.944 178.578 176.600 0.056 0.000 1.047 98 K CA 1.081 57.393 56.287 0.042 0.000 0.935 98 K CB -0.035 32.491 32.500 0.043 0.000 0.728 98 K HN 0.024 nan 8.250 nan 0.000 0.452 99 A N 1.512 124.370 122.820 0.063 0.000 2.072 99 A HA -0.018 4.303 4.320 0.001 0.000 0.216 99 A C 0.391 178.039 177.584 0.107 0.000 1.156 99 A CA 0.225 52.310 52.037 0.080 0.000 0.701 99 A CB -0.024 19.016 19.000 0.067 0.000 0.816 99 A HN 0.115 nan 8.150 nan 0.000 0.458 100 K N -0.207 120.240 120.400 0.078 0.000 2.530 100 K HA 0.212 4.532 4.320 0.001 0.000 0.280 100 K C 1.086 177.781 176.600 0.157 0.000 1.004 100 K CA 0.769 57.110 56.287 0.089 0.000 1.071 100 K CB -0.114 32.416 32.500 0.050 0.000 0.876 100 K HN 0.675 nan 8.250 nan 0.000 0.487 101 G N 2.833 111.801 108.800 0.280 0.000 2.148 101 G HA2 -0.315 3.645 3.960 0.001 0.000 0.254 101 G HA3 -0.315 3.645 3.960 0.001 0.000 0.254 101 G C -0.305 174.747 174.900 0.254 0.000 0.981 101 G CA 0.204 45.498 45.100 0.324 0.000 0.670 101 G HN 0.585 nan 8.290 nan 0.000 0.528 102 K N 0.214 120.792 120.400 0.296 0.000 2.499 102 K HA 0.341 4.661 4.320 0.001 0.000 0.215 102 K C 1.176 177.832 176.600 0.094 0.000 1.041 102 K CA -0.597 55.771 56.287 0.135 0.000 1.031 102 K CB 0.923 33.489 32.500 0.110 0.000 1.479 102 K HN 0.168 nan 8.250 nan 0.000 0.518 103 K N 1.104 121.365 120.400 -0.231 0.000 2.209 103 K HA -0.169 4.151 4.320 0.001 0.000 0.204 103 K C 0.855 177.342 176.600 -0.187 0.000 1.048 103 K CA 1.332 57.332 56.287 -0.480 0.000 0.940 103 K CB 0.189 32.187 32.500 -0.838 0.000 0.729 103 K HN 0.365 nan 8.250 nan 0.000 0.451 104 E N 1.330 121.458 120.200 -0.119 0.000 2.267 104 E HA -0.172 4.179 4.350 0.001 0.000 0.197 104 E C 1.679 178.257 176.600 -0.037 0.000 0.998 104 E CA 0.739 57.094 56.400 -0.074 0.000 0.830 104 E CB -0.409 29.259 29.700 -0.052 0.000 0.751 104 E HN 0.237 nan 8.360 nan 0.000 0.491 105 L N 0.299 121.521 121.223 -0.000 0.000 2.081 105 L HA -0.207 4.133 4.340 0.001 0.000 0.212 105 L C 2.200 179.065 176.870 -0.007 0.000 1.080 105 L CA 1.081 55.929 54.840 0.013 0.000 0.754 105 L CB -0.408 41.683 42.059 0.053 0.000 0.893 105 L HN 0.257 nan 8.230 nan 0.000 0.433 106 L N -0.631 120.587 121.223 -0.008 0.000 2.079 106 L HA -0.259 4.081 4.340 0.001 0.000 0.210 106 L C 1.968 178.801 176.870 -0.061 0.000 1.081 106 L CA 1.221 56.037 54.840 -0.041 0.000 0.752 106 L CB -0.731 41.300 42.059 -0.045 0.000 0.896 106 L HN 0.359 nan 8.230 nan 0.000 0.433 107 D N -0.501 119.864 120.400 -0.058 0.000 2.348 107 D HA -0.107 4.534 4.640 0.001 0.000 0.216 107 D C 2.045 178.316 176.300 -0.049 0.000 0.970 107 D CA 1.632 55.597 54.000 -0.058 0.000 0.889 107 D CB 0.032 40.798 40.800 -0.057 0.000 0.912 107 D HN 0.450 nan 8.370 nan 0.000 0.524 108 T N -2.299 112.231 114.554 -0.039 0.000 3.118 108 T HA -0.002 4.348 4.350 0.001 0.000 0.260 108 T C 1.060 175.742 174.700 -0.030 0.000 1.139 108 T CA -0.229 61.853 62.100 -0.031 0.000 1.085 108 T CB -0.392 68.464 68.868 -0.020 0.000 0.934 108 T HN -0.026 nan 8.240 nan 0.000 0.518 109 C N 3.253 122.531 119.300 -0.037 0.000 2.246 109 C HA 0.493 4.953 4.460 0.001 0.000 0.329 109 C C -0.993 173.965 174.990 -0.054 0.000 1.221 109 C CA -1.652 57.353 59.018 -0.020 0.000 1.697 109 C CB 0.905 28.633 27.740 -0.019 0.000 2.312 109 C HN 0.378 nan 8.230 nan 0.000 0.509 110 P HA -0.035 nan 4.420 nan 0.000 0.221 110 P C 0.327 177.419 177.300 -0.347 0.000 1.150 110 P CA 1.301 64.242 63.100 -0.265 0.000 0.800 110 P CB 0.051 31.509 31.700 -0.404 0.000 0.787 111 Y N -1.407 118.867 120.300 -0.043 0.000 2.500 111 Y HA 0.325 4.875 4.550 0.001 0.000 0.270 111 Y C 1.811 177.678 175.900 -0.056 0.000 1.134 111 Y CA 0.336 58.414 58.100 -0.037 0.000 1.293 111 Y CB -0.762 37.681 38.460 -0.027 0.000 1.063 111 Y HN -0.093 nan 8.280 nan 0.000 0.534 112 G N 1.114 109.930 108.800 0.028 0.000 2.341 112 G HA2 -0.312 3.649 3.960 0.001 0.000 0.292 112 G HA3 -0.312 3.649 3.960 0.001 0.000 0.292 112 G C 0.902 175.734 174.900 -0.113 0.000 1.021 112 G CA 0.719 45.776 45.100 -0.072 0.000 0.905 112 G HN 0.564 nan 8.290 nan 0.000 0.508 113 V N -2.455 117.440 119.914 -0.032 0.000 3.461 113 V HA 0.471 4.592 4.120 0.001 0.000 0.267 113 V C 1.449 177.531 176.094 -0.019 0.000 1.186 113 V CA 1.387 63.698 62.300 0.018 0.000 1.154 113 V CB -0.570 31.276 31.823 0.037 0.000 0.802 113 V HN 0.719 nan 8.190 nan 0.000 0.474 114 M N -0.099 119.396 119.600 -0.176 0.000 2.409 114 M HA 0.698 5.178 4.480 0.001 0.000 0.329 114 M C -1.194 174.890 176.300 -0.361 0.000 1.180 114 M CA -0.611 54.599 55.300 -0.150 0.000 1.053 114 M CB 1.300 33.827 32.600 -0.122 0.000 1.586 114 M HN 0.020 nan 8.290 nan 0.000 0.461 115 Y N -0.029 120.164 120.300 -0.179 0.000 2.536 115 Y HA 0.450 5.000 4.550 0.000 0.000 0.347 115 Y C -1.106 174.755 175.900 -0.065 0.000 1.000 115 Y CA -0.959 56.978 58.100 -0.272 0.000 1.051 115 Y CB 1.547 39.428 38.460 -0.966 0.000 1.259 115 Y HN 0.738 nan 8.280 nan 0.000 0.468 116 W N 4.560 125.899 121.300 0.065 0.000 2.331 116 W HA 0.262 4.922 4.660 0.000 0.000 0.306 116 W C -0.829 175.925 176.519 0.391 0.000 1.162 116 W CA -0.464 56.986 57.345 0.175 0.000 1.232 116 W CB 1.144 30.672 29.460 0.114 0.000 1.235 116 W HN 0.528 nan 8.180 nan 0.000 0.479 117 N N 5.061 123.552 118.700 -0.347 0.000 2.462 117 N HA -0.030 4.711 4.740 0.001 0.000 0.242 117 N C 0.964 176.105 175.510 -0.615 0.000 1.010 117 N CA 0.222 53.130 53.050 -0.236 0.000 0.939 117 N CB 0.987 39.407 38.487 -0.112 0.000 1.127 117 N HN 0.471 nan 8.380 nan 0.000 0.509 118 E N 2.572 122.618 120.200 -0.257 0.000 2.023 118 E HA -0.244 4.106 4.350 0.001 0.000 0.196 118 E C 1.068 177.625 176.600 -0.072 0.000 1.003 118 E CA 1.289 57.658 56.400 -0.052 0.000 0.809 118 E CB 0.030 29.804 29.700 0.124 0.000 0.755 118 E HN 0.769 nan 8.360 nan 0.000 0.449 119 E N 0.377 120.533 120.200 -0.074 0.000 2.085 119 E HA -0.191 4.159 4.350 0.001 0.000 0.194 119 E C 1.568 178.119 176.600 -0.083 0.000 0.994 119 E CA 1.087 57.452 56.400 -0.057 0.000 0.801 119 E CB 0.183 29.849 29.700 -0.057 0.000 0.743 119 E HN 0.086 nan 8.360 nan 0.000 0.453 120 E N 0.541 120.656 120.200 -0.142 0.000 2.435 120 E HA -0.040 4.311 4.350 0.001 0.000 0.195 120 E C 0.044 176.522 176.600 -0.203 0.000 1.029 120 E CA 0.068 56.382 56.400 -0.143 0.000 0.865 120 E CB -0.086 29.534 29.700 -0.133 0.000 0.833 120 E HN 0.273 nan 8.360 nan 0.000 0.510 121 N N 0.471 118.988 118.700 -0.306 0.000 2.688 121 N HA -0.185 4.556 4.740 0.001 0.000 0.258 121 N C -0.908 174.291 175.510 -0.518 0.000 1.016 121 N CA 0.778 53.651 53.050 -0.295 0.000 0.747 121 N CB -0.966 37.555 38.487 0.055 0.000 0.895 121 N HN 0.073 nan 8.380 nan 0.000 0.543 122 V N -0.936 118.300 119.914 -1.130 0.000 3.177 122 V HA 0.679 4.799 4.120 0.001 0.000 0.287 122 V C -1.105 174.637 176.094 -0.588 0.000 1.465 122 V CA -0.369 61.549 62.300 -0.638 0.000 1.020 122 V CB 2.050 33.748 31.823 -0.207 0.000 1.152 122 V HN 0.351 nan 8.190 nan 0.000 0.448 123 A N 4.374 127.177 122.820 -0.029 0.000 2.363 123 A HA 0.804 5.125 4.320 0.001 0.000 0.270 123 A C -0.291 177.283 177.584 -0.017 0.000 1.121 123 A CA -0.158 51.950 52.037 0.117 0.000 0.800 123 A CB 0.524 19.658 19.000 0.224 0.000 1.052 123 A HN 0.849 nan 8.150 nan 0.000 0.493 124 Q N 0.437 120.222 119.800 -0.026 0.000 2.484 124 Q HA 0.672 5.013 4.340 0.001 0.000 0.285 124 Q C -0.960 174.790 176.000 -0.415 0.000 1.097 124 Q CA -0.987 54.708 55.803 -0.179 0.000 0.802 124 Q CB 2.621 31.392 28.738 0.055 0.000 1.444 124 Q HN 0.864 nan 8.270 nan 0.000 0.429 125 K N -1.875 117.950 120.400 -0.957 0.000 2.756 125 K HA 0.333 4.653 4.320 0.001 0.000 0.286 125 K C -1.352 174.509 176.600 -1.232 0.000 1.029 125 K CA -0.766 54.886 56.287 -1.058 0.000 0.791 125 K CB -0.042 32.207 32.500 -0.417 0.000 1.481 125 K HN 0.586 nan 8.250 nan 0.000 0.360 126 C N 2.022 120.988 119.300 -0.556 0.000 2.523 126 C HA 0.237 4.697 4.460 0.001 0.000 0.406 126 C C 1.496 176.407 174.990 -0.131 0.000 1.449 126 C CA 1.094 59.999 59.018 -0.189 0.000 1.588 126 C CB -1.052 26.710 27.740 0.036 0.000 2.514 126 C HN 0.747 nan 8.230 nan 0.000 0.606 127 T N 2.531 117.056 114.554 -0.047 0.000 3.044 127 T HA 0.130 4.481 4.350 0.001 0.000 0.260 127 T C 0.910 175.649 174.700 0.066 0.000 1.019 127 T CA 0.173 62.297 62.100 0.039 0.000 0.921 127 T CB -0.250 68.623 68.868 0.007 0.000 1.053 127 T HN 0.939 nan 8.240 nan 0.000 0.533 128 M N 1.432 121.058 119.600 0.043 0.000 2.360 128 M HA -0.227 4.253 4.480 0.001 0.000 0.202 128 M C 0.086 176.266 176.300 -0.200 0.000 0.390 128 M CA 0.320 55.543 55.300 -0.129 0.000 0.470 128 M CB -2.132 30.260 32.600 -0.347 0.000 1.637 128 M HN 0.700 nan 8.290 nan 0.000 0.885 129 C N -0.685 118.561 119.300 -0.090 0.000 3.312 129 C HA -0.183 4.278 4.460 0.001 0.000 0.257 129 C C 2.019 176.719 174.990 -0.482 0.000 1.437 129 C CA 0.501 59.368 59.018 -0.251 0.000 2.089 129 C CB -3.046 24.387 27.740 -0.512 0.000 1.377 129 C HN 0.891 nan 8.230 nan 0.000 0.529 130 A N 1.097 123.767 122.820 -0.251 0.000 2.024 130 A HA -0.199 4.121 4.320 0.001 0.000 0.220 130 A C 2.111 179.421 177.584 -0.456 0.000 1.164 130 A CA 1.925 53.839 52.037 -0.206 0.000 0.643 130 A CB -0.587 18.479 19.000 0.111 0.000 0.806 130 A HN 1.021 nan 8.150 nan 0.000 0.451 131 H N -0.691 117.776 119.070 -1.005 0.000 2.423 131 H HA 0.014 4.571 4.556 0.001 0.000 0.297 131 H C 1.811 176.713 175.328 -0.709 0.000 1.075 131 H CA 1.425 56.722 56.048 -1.252 0.000 1.342 131 H CB -0.762 28.137 29.762 -1.438 0.000 1.395 131 H HN 0.456 nan 8.280 nan 0.000 0.530 132 L N 0.382 120.760 121.223 -1.408 0.000 2.068 132 L HA -0.058 4.282 4.340 0.001 0.000 0.204 132 L C 2.931 179.524 176.870 -0.463 0.000 1.076 132 L CA 0.591 54.786 54.840 -1.075 0.000 0.753 132 L CB -0.292 40.898 42.059 -1.448 0.000 0.910 132 L HN 0.151 nan 8.230 nan 0.000 0.439 133 L N -0.417 120.578 121.223 -0.380 0.000 2.131 133 L HA -0.198 4.143 4.340 0.001 0.000 0.210 133 L C 1.306 178.174 176.870 -0.003 0.000 1.092 133 L CA 0.841 55.605 54.840 -0.127 0.000 0.759 133 L CB -0.524 41.407 42.059 -0.213 0.000 0.903 133 L HN 0.282 nan 8.230 nan 0.000 0.435 134 D N -0.390 119.983 120.400 -0.046 0.000 2.324 134 D HA 0.002 4.643 4.640 0.001 0.000 0.235 134 D C 0.161 176.488 176.300 0.044 0.000 1.095 134 D CA 0.593 54.630 54.000 0.062 0.000 0.871 134 D CB 0.012 40.902 40.800 0.151 0.000 0.906 134 D HN 0.195 nan 8.370 nan 0.000 0.522 135 D N 0.588 120.989 120.400 0.002 0.000 2.593 135 D HA 0.060 4.701 4.640 0.001 0.000 0.251 135 D C 0.943 177.281 176.300 0.064 0.000 1.140 135 D CA -0.341 53.674 54.000 0.026 0.000 0.855 135 D CB 1.684 42.471 40.800 -0.021 0.000 1.267 135 D HN -0.266 nan 8.370 nan 0.000 0.532 136 E N 1.436 121.674 120.200 0.062 0.000 2.110 136 E HA -0.097 4.253 4.350 0.001 0.000 0.193 136 E C 1.629 178.261 176.600 0.054 0.000 0.988 136 E CA 0.726 57.159 56.400 0.055 0.000 0.804 136 E CB 0.167 29.893 29.700 0.043 0.000 0.745 136 E HN 0.408 nan 8.360 nan 0.000 0.458 137 S N 0.497 116.236 115.700 0.066 0.000 2.387 137 S HA -0.175 4.295 4.470 0.001 0.000 0.230 137 S C 0.727 175.392 174.600 0.110 0.000 1.035 137 S CA 0.553 58.797 58.200 0.073 0.000 1.014 137 S CB -0.376 62.873 63.200 0.081 0.000 0.836 137 S HN 0.473 nan 8.310 nan 0.000 0.466 138 W N 3.016 124.248 121.300 -0.113 0.000 2.429 138 W HA 0.327 4.987 4.660 0.001 0.000 0.431 138 W C 1.207 177.637 176.519 -0.148 0.000 1.038 138 W CA -0.539 56.706 57.345 -0.167 0.000 1.635 138 W CB -0.157 29.158 29.460 -0.242 0.000 1.721 138 W HN 0.291 nan 8.180 nan 0.000 0.366 139 A N 6.648 129.238 122.820 -0.383 0.000 1.903 139 A HA -0.229 4.091 4.320 0.001 0.000 0.219 139 A C -0.310 176.940 177.584 -0.557 0.000 1.191 139 A CA 1.685 53.489 52.037 -0.388 0.000 0.638 139 A CB -1.775 17.037 19.000 -0.313 0.000 0.823 139 A HN 0.478 nan 8.150 nan 0.000 0.451 140 P HA -0.163 nan 4.420 nan 0.000 0.216 140 P C 0.059 177.063 177.300 -0.493 0.000 1.150 140 P CA 1.422 63.982 63.100 -0.900 0.000 0.843 140 P CB -0.155 30.565 31.700 -1.633 0.000 0.787 141 K N -1.464 118.654 120.400 -0.471 0.000 3.071 141 K HA -0.187 4.133 4.320 0.001 0.000 0.265 141 K C 0.270 176.905 176.600 0.059 0.000 1.060 141 K CA 0.690 56.961 56.287 -0.027 0.000 0.767 141 K CB -2.011 30.508 32.500 0.033 0.000 1.241 141 K HN 0.419 nan 8.250 nan 0.000 0.486 142 M N -3.702 115.873 119.600 -0.042 0.000 2.644 142 M HA 0.551 5.031 4.480 0.001 0.000 0.273 142 M C -3.101 172.989 176.300 -0.349 0.000 1.253 142 M CA -2.438 52.635 55.300 -0.377 0.000 0.852 142 M CB 2.250 34.739 32.600 -0.185 0.000 1.708 142 M HN -0.351 nan 8.290 nan 0.000 0.471 143 P HA 0.220 nan 4.420 nan 0.000 0.271 143 P C 0.061 177.215 177.300 -0.243 0.000 1.233 143 P CA -0.372 62.440 63.100 -0.480 0.000 0.789 143 P CB 0.499 31.870 31.700 -0.548 0.000 0.951 144 R N 0.704 121.083 120.500 -0.202 0.000 2.096 144 R HA -0.099 4.242 4.340 0.001 0.000 0.235 144 R C 1.942 178.172 176.300 -0.117 0.000 1.127 144 R CA 1.479 57.523 56.100 -0.094 0.000 0.968 144 R CB -1.840 28.375 30.300 -0.142 0.000 0.861 144 R HN 0.593 nan 8.270 nan 0.000 0.440 145 C N 0.204 119.369 119.300 -0.225 0.000 2.442 145 C HA 0.023 4.484 4.460 0.001 0.000 0.279 145 C C 2.848 177.473 174.990 -0.609 0.000 1.237 145 C CA 0.416 59.222 59.018 -0.353 0.000 1.722 145 C CB -1.443 26.024 27.740 -0.455 0.000 2.056 145 C HN 0.468 nan 8.230 nan 0.000 0.469 146 A N 0.095 122.398 122.820 -0.862 0.000 1.917 146 A HA -0.294 4.026 4.320 0.001 0.000 0.219 146 A C 2.243 179.698 177.584 -0.215 0.000 1.182 146 A CA 2.207 53.831 52.037 -0.687 0.000 0.633 146 A CB -1.276 17.506 19.000 -0.363 0.000 0.819 146 A HN 0.863 nan 8.150 nan 0.000 0.448 147 H N -0.990 117.946 119.070 -0.224 0.000 2.428 147 H HA -0.030 4.527 4.556 0.001 0.000 0.296 147 H C 1.374 176.640 175.328 -0.103 0.000 1.062 147 H CA 1.336 57.313 56.048 -0.118 0.000 1.350 147 H CB 0.099 29.844 29.762 -0.028 0.000 1.403 147 H HN 0.437 nan 8.280 nan 0.000 0.533 148 N N 0.044 118.658 118.700 -0.143 0.000 2.494 148 N HA -0.040 4.701 4.740 0.001 0.000 0.182 148 N C 0.140 175.563 175.510 -0.145 0.000 1.076 148 N CA 0.015 52.974 53.050 -0.152 0.000 0.908 148 N CB -0.192 38.250 38.487 -0.074 0.000 0.967 148 N HN 0.155 nan 8.380 nan 0.000 0.449 149 C N -0.687 118.540 119.300 -0.123 0.000 2.679 149 C HA 0.363 4.823 4.460 0.001 0.000 0.417 149 C C 1.823 176.681 174.990 -0.219 0.000 1.302 149 C CA 0.052 59.028 59.018 -0.069 0.000 1.973 149 C CB 0.174 27.954 27.740 0.067 0.000 2.715 149 C HN 0.558 nan 8.230 nan 0.000 0.628 150 G N 1.067 109.745 108.800 -0.204 0.000 3.342 150 G HA2 0.110 4.070 3.960 0.001 0.000 0.252 150 G HA3 0.110 4.070 3.960 0.001 0.000 0.252 150 G C 0.858 175.584 174.900 -0.291 0.000 1.011 150 G CA 0.091 45.013 45.100 -0.297 0.000 0.869 150 G HN 0.676 nan 8.290 nan 0.000 0.514 151 S N 0.599 116.204 115.700 -0.159 0.000 2.578 151 S HA 0.247 4.718 4.470 0.001 0.000 0.231 151 S C 0.395 175.152 174.600 0.263 0.000 0.994 151 S CA -0.659 57.594 58.200 0.088 0.000 0.956 151 S CB -0.171 63.090 63.200 0.101 0.000 0.870 151 S HN 0.371 nan 8.310 nan 0.000 0.494 152 F N 0.146 120.139 119.950 0.073 0.000 3.067 152 F HA -0.228 4.299 4.527 0.001 0.000 0.279 152 F C 1.109 176.950 175.800 0.068 0.000 0.945 152 F CA -0.153 57.893 58.000 0.078 0.000 0.948 152 F CB -2.420 36.612 39.000 0.054 0.000 0.898 152 F HN 0.079 nan 8.300 nan 0.000 0.746 153 V N -2.179 117.827 119.914 0.155 0.000 2.535 153 V HA -0.128 3.992 4.120 0.001 0.000 0.246 153 V C 1.126 177.165 176.094 -0.092 0.000 1.045 153 V CA 1.226 63.518 62.300 -0.013 0.000 1.058 153 V CB -0.300 31.407 31.823 -0.194 0.000 0.689 153 V HN 0.314 nan 8.190 nan 0.000 0.461 154 Y N 0.261 120.615 120.300 0.091 0.000 2.307 154 Y HA 0.529 5.080 4.550 0.001 0.000 0.324 154 Y C 0.495 176.471 175.900 0.126 0.000 1.238 154 Y CA -0.746 57.413 58.100 0.099 0.000 1.280 154 Y CB 0.689 39.204 38.460 0.091 0.000 1.248 154 Y HN 0.080 nan 8.280 nan 0.000 0.508 155 E N 2.786 123.168 120.200 0.303 0.000 2.621 155 E HA 0.204 4.555 4.350 0.001 0.000 0.263 155 E C -1.950 174.816 176.600 0.277 0.000 1.033 155 E CA -0.469 56.072 56.400 0.235 0.000 0.778 155 E CB 0.483 30.267 29.700 0.140 0.000 1.426 155 E HN 0.507 nan 8.360 nan 0.000 0.394 156 F N 5.696 125.735 119.950 0.149 0.000 2.410 156 F HA 0.482 5.009 4.527 0.001 0.000 0.348 156 F C -1.150 174.738 175.800 0.146 0.000 1.106 156 F CA -0.422 57.660 58.000 0.136 0.000 1.163 156 F CB 0.435 39.485 39.000 0.084 0.000 1.129 156 F HN 0.381 nan 8.300 nan 0.000 0.516 157 L N 3.016 123.963 121.223 -0.460 0.000 2.469 157 L HA 0.606 4.946 4.340 0.001 0.000 0.256 157 L C -1.578 175.150 176.870 -0.238 0.000 1.006 157 L CA -1.306 53.386 54.840 -0.245 0.000 0.832 157 L CB 1.875 43.901 42.059 -0.055 0.000 1.421 157 L HN 0.510 nan 8.230 nan 0.000 0.410 158 K N 0.457 120.798 120.400 -0.100 0.000 2.559 158 K HA 0.748 5.068 4.320 0.001 0.000 0.249 158 K C -1.180 175.388 176.600 -0.054 0.000 0.958 158 K CA -0.098 56.107 56.287 -0.137 0.000 0.901 158 K CB 1.504 33.821 32.500 -0.306 0.000 1.124 158 K HN 0.988 nan 8.250 nan 0.000 0.437 159 T N 0.590 115.181 114.554 0.061 0.000 2.647 159 T HA 0.372 4.723 4.350 0.001 0.000 0.295 159 T C -0.826 173.942 174.700 0.113 0.000 1.126 159 T CA -0.423 61.700 62.100 0.038 0.000 1.040 159 T CB 1.148 70.004 68.868 -0.020 0.000 1.472 159 T HN 0.627 nan 8.240 nan 0.000 0.500 160 T N 0.586 115.163 114.554 0.038 0.000 2.882 160 T HA 0.451 4.802 4.350 0.001 0.000 0.287 160 T C -1.932 172.792 174.700 0.039 0.000 1.014 160 T CA -1.218 60.914 62.100 0.053 0.000 1.049 160 T CB 0.765 69.638 68.868 0.009 0.000 1.001 160 T HN 0.306 nan 8.240 nan 0.000 0.525 161 P HA -0.058 nan 4.420 nan 0.000 0.215 161 P C 1.353 178.623 177.300 -0.050 0.000 1.153 161 P CA 0.960 64.097 63.100 0.062 0.000 0.853 161 P CB 0.079 31.847 31.700 0.113 0.000 0.788 162 E N -0.352 119.830 120.200 -0.030 0.000 2.038 162 E HA -0.189 4.161 4.350 0.001 0.000 0.195 162 E C 2.144 178.692 176.600 -0.087 0.000 1.000 162 E CA 1.767 58.140 56.400 -0.046 0.000 0.803 162 E CB -1.213 28.471 29.700 -0.027 0.000 0.750 162 E HN 0.104 nan 8.360 nan 0.000 0.448 163 A N 0.361 123.122 122.820 -0.098 0.000 1.865 163 A HA -0.246 4.074 4.320 0.001 0.000 0.217 163 A C 2.208 179.668 177.584 -0.207 0.000 1.191 163 A CA 2.124 54.086 52.037 -0.125 0.000 0.623 163 A CB -0.616 18.321 19.000 -0.104 0.000 0.826 163 A HN 0.296 nan 8.150 nan 0.000 0.444 164 M N 0.309 119.709 119.600 -0.333 0.000 2.080 164 M HA -0.072 4.408 4.480 0.001 0.000 0.260 164 M C 2.148 178.207 176.300 -0.402 0.000 1.068 164 M CA 1.867 56.850 55.300 -0.529 0.000 1.109 164 M CB -0.700 31.254 32.600 -1.077 0.000 1.342 164 M HN 0.387 nan 8.290 nan 0.000 0.405 165 A N -0.470 122.188 122.820 -0.270 0.000 1.978 165 A HA -0.244 4.076 4.320 0.001 0.000 0.220 165 A C 2.275 179.772 177.584 -0.145 0.000 1.170 165 A CA 2.149 54.084 52.037 -0.170 0.000 0.636 165 A CB -0.866 18.085 19.000 -0.082 0.000 0.810 165 A HN 0.640 nan 8.150 nan 0.000 0.448 166 K N -0.352 119.966 120.400 -0.137 0.000 2.167 166 K HA -0.081 4.240 4.320 0.001 0.000 0.203 166 K C 2.129 178.658 176.600 -0.118 0.000 1.052 166 K CA 1.329 57.555 56.287 -0.102 0.000 0.956 166 K CB -0.142 32.309 32.500 -0.083 0.000 0.735 166 K HN 0.443 nan 8.250 nan 0.000 0.451 167 K N 0.465 120.764 120.400 -0.168 0.000 2.025 167 K HA -0.096 4.224 4.320 0.001 0.000 0.207 167 K C 1.880 178.374 176.600 -0.176 0.000 1.049 167 K CA 1.317 57.503 56.287 -0.168 0.000 0.933 167 K CB 0.028 32.397 32.500 -0.219 0.000 0.714 167 K HN -0.024 nan 8.250 nan 0.000 0.438 168 V N 1.615 121.374 119.914 -0.258 0.000 2.332 168 V HA -0.263 3.857 4.120 0.001 0.000 0.248 168 V C 2.342 178.380 176.094 -0.093 0.000 1.055 168 V CA 2.229 64.390 62.300 -0.231 0.000 1.038 168 V CB -0.489 31.148 31.823 -0.310 0.000 0.651 168 V HN 0.479 nan 8.190 nan 0.000 0.450 169 E N 0.039 120.192 120.200 -0.078 0.000 2.047 169 E HA -0.225 4.125 4.350 0.001 0.000 0.191 169 E C 2.215 178.800 176.600 -0.024 0.000 0.987 169 E CA 1.412 57.792 56.400 -0.034 0.000 0.799 169 E CB -0.068 29.613 29.700 -0.032 0.000 0.752 169 E HN 0.711 nan 8.360 nan 0.000 0.449 170 E N 0.064 120.241 120.200 -0.037 0.000 2.204 170 E HA -0.154 4.197 4.350 0.001 0.000 0.194 170 E C 1.376 177.968 176.600 -0.013 0.000 0.989 170 E CA 0.871 57.257 56.400 -0.024 0.000 0.824 170 E CB 0.075 29.756 29.700 -0.032 0.000 0.756 170 E HN 0.333 nan 8.360 nan 0.000 0.477 171 E N -0.370 119.818 120.200 -0.020 0.000 2.476 171 E HA 0.114 4.464 4.350 0.001 0.000 0.196 171 E C 0.476 177.094 176.600 0.029 0.000 1.029 171 E CA 0.072 56.472 56.400 0.001 0.000 0.896 171 E CB 0.902 30.594 29.700 -0.014 0.000 1.012 171 E HN 0.276 nan 8.360 nan 0.000 0.475 172 G N 2.223 111.040 108.800 0.028 0.000 2.341 172 G HA2 -0.304 3.657 3.960 0.001 0.000 0.292 172 G HA3 -0.304 3.657 3.960 0.001 0.000 0.292 172 G C 0.178 175.133 174.900 0.093 0.000 1.021 172 G CA 0.174 45.311 45.100 0.062 0.000 0.905 172 G HN 0.186 nan 8.290 nan 0.000 0.508 173 L N -0.836 120.427 121.223 0.067 0.000 2.452 173 L HA 0.549 4.890 4.340 0.001 0.000 0.267 173 L C 0.863 177.864 176.870 0.218 0.000 1.188 173 L CA 0.100 55.013 54.840 0.122 0.000 0.821 173 L CB 0.577 42.643 42.059 0.012 0.000 1.102 173 L HN 0.387 nan 8.230 nan 0.000 0.470 174 E N 0.418 120.801 120.200 0.305 0.000 2.456 174 E HA 0.653 5.004 4.350 0.001 0.000 0.276 174 E C -1.433 175.367 176.600 0.333 0.000 0.981 174 E CA -0.824 55.757 56.400 0.301 0.000 0.814 174 E CB 2.652 32.489 29.700 0.229 0.000 1.382 174 E HN 0.361 nan 8.360 nan 0.000 0.459 175 V N -1.981 118.072 119.914 0.232 0.000 3.074 175 V HA 0.608 4.729 4.120 0.001 0.000 0.314 175 V C -0.292 175.907 176.094 0.176 0.000 1.117 175 V CA -1.035 61.372 62.300 0.179 0.000 1.014 175 V CB 1.268 33.099 31.823 0.013 0.000 1.057 175 V HN 0.605 nan 8.190 nan 0.000 0.438 176 I N 1.470 122.144 120.570 0.174 0.000 2.575 176 I HA 0.288 4.459 4.170 0.001 0.000 0.285 176 I C 0.759 177.041 176.117 0.275 0.000 1.085 176 I CA -0.424 60.976 61.300 0.167 0.000 1.403 176 I CB 0.721 38.819 38.000 0.163 0.000 1.409 176 I HN 0.823 nan 8.210 nan 0.000 0.557 177 K N 3.670 124.178 120.400 0.180 0.000 3.730 177 K HA -0.184 4.136 4.320 0.001 0.000 0.276 177 K C -2.078 174.594 176.600 0.121 0.000 0.904 177 K CA -0.228 56.123 56.287 0.106 0.000 0.741 177 K CB -0.968 31.521 32.500 -0.018 0.000 1.542 177 K HN 0.483 nan 8.250 nan 0.000 0.446 178 P HA -0.226 nan 4.420 nan 0.000 0.220 178 P C 1.171 178.514 177.300 0.072 0.000 1.148 178 P CA 1.067 64.228 63.100 0.102 0.000 0.803 178 P CB 0.104 31.864 31.700 0.099 0.000 0.782 179 E N 0.367 120.597 120.200 0.050 0.000 2.463 179 E HA -0.135 4.215 4.350 0.001 0.000 0.201 179 E C 1.434 178.044 176.600 0.017 0.000 1.045 179 E CA 0.885 57.303 56.400 0.030 0.000 0.872 179 E CB -1.029 28.681 29.700 0.017 0.000 0.797 179 E HN 0.331 nan 8.360 nan 0.000 0.538 180 L N -0.155 121.079 121.223 0.018 0.000 2.375 180 L HA 0.182 4.522 4.340 0.001 0.000 0.215 180 L C 1.698 178.588 176.870 0.032 0.000 1.108 180 L CA 0.482 55.323 54.840 0.001 0.000 0.830 180 L CB -0.298 41.735 42.059 -0.044 0.000 0.959 180 L HN 0.353 nan 8.230 nan 0.000 0.457 181 G N 0.547 109.381 108.800 0.057 0.000 2.155 181 G HA2 -0.371 3.589 3.960 0.001 0.000 0.257 181 G HA3 -0.371 3.589 3.960 0.001 0.000 0.257 181 G C 1.017 175.960 174.900 0.071 0.000 0.983 181 G CA 0.824 45.960 45.100 0.061 0.000 0.676 181 G HN 0.408 nan 8.290 nan 0.000 0.528 182 T N -2.001 112.611 114.554 0.097 0.000 2.995 182 T HA 0.163 4.514 4.350 0.001 0.000 0.269 182 T C 1.061 175.813 174.700 0.086 0.000 1.091 182 T CA 1.327 63.490 62.100 0.106 0.000 1.128 182 T CB -0.190 68.790 68.868 0.186 0.000 0.891 182 T HN 0.989 nan 8.240 nan 0.000 0.492 183 K N 1.095 121.545 120.400 0.083 0.000 3.898 183 K HA -0.093 4.228 4.320 0.001 0.000 0.282 183 K C -2.799 173.800 176.600 -0.001 0.000 1.014 183 K CA -0.095 56.225 56.287 0.055 0.000 0.848 183 K CB -1.372 31.175 32.500 0.080 0.000 1.469 183 K HN 0.383 nan 8.250 nan 0.000 0.446 184 P HA -0.082 nan 4.420 nan 0.000 0.267 184 P C 0.225 177.368 177.300 -0.262 0.000 1.200 184 P CA 0.049 63.044 63.100 -0.175 0.000 0.772 184 P CB 0.484 32.035 31.700 -0.249 0.000 0.855 185 R N 0.757 121.184 120.500 -0.121 0.000 2.427 185 R HA 0.252 4.592 4.340 0.001 0.000 0.262 185 R C -0.736 175.592 176.300 0.046 0.000 0.943 185 R CA -0.091 56.035 56.100 0.042 0.000 1.081 185 R CB -0.132 30.205 30.300 0.063 0.000 1.166 185 R HN 0.121 nan 8.270 nan 0.000 0.534 186 V N 2.494 122.304 119.914 -0.174 0.000 2.334 186 V HA 0.327 4.448 4.120 0.001 0.000 0.281 186 V C -1.024 174.877 176.094 -0.320 0.000 1.016 186 V CA -0.750 61.481 62.300 -0.115 0.000 0.832 186 V CB 0.329 32.103 31.823 -0.081 0.000 0.999 186 V HN 0.108 nan 8.190 nan 0.000 0.439 187 Y N 3.622 123.832 120.300 -0.150 0.000 2.453 187 Y HA 0.660 5.210 4.550 0.001 0.000 0.326 187 Y C -0.389 175.269 175.900 -0.403 0.000 1.186 187 Y CA -0.942 57.073 58.100 -0.141 0.000 1.200 187 Y CB 1.358 39.805 38.460 -0.023 0.000 1.247 187 Y HN 0.495 nan 8.280 nan 0.000 0.482 188 Y N 0.649 121.064 120.300 0.192 0.000 2.376 188 Y HA 0.401 4.951 4.550 0.001 0.000 0.340 188 Y C -0.142 175.817 175.900 0.099 0.000 0.965 188 Y CA -1.235 56.921 58.100 0.095 0.000 1.078 188 Y CB 1.830 40.314 38.460 0.040 0.000 1.193 188 Y HN 0.365 nan 8.280 nan 0.000 0.452 189 K N 2.900 123.409 120.400 0.180 0.000 2.159 189 K HA 0.283 4.603 4.320 0.001 0.000 0.266 189 K C -0.272 176.398 176.600 0.117 0.000 0.975 189 K CA -0.307 56.060 56.287 0.135 0.000 0.865 189 K CB 0.464 33.015 32.500 0.084 0.000 1.087 189 K HN 0.814 nan 8.250 nan 0.000 0.446 190 N N 2.888 121.666 118.700 0.129 0.000 2.740 190 N HA -0.212 4.529 4.740 0.001 0.000 0.248 190 N C 0.348 175.742 175.510 -0.192 0.000 1.062 190 N CA 0.403 53.451 53.050 -0.004 0.000 0.704 190 N CB -0.874 37.565 38.487 -0.080 0.000 0.968 190 N HN 0.548 nan 8.380 nan 0.000 0.547 191 L N 0.430 121.674 121.223 0.035 0.000 2.275 191 L HA -0.090 4.251 4.340 0.001 0.000 0.215 191 L C 2.264 179.146 176.870 0.020 0.000 1.119 191 L CA 1.505 56.369 54.840 0.040 0.000 0.790 191 L CB -0.590 41.547 42.059 0.129 0.000 0.919 191 L HN 0.447 nan 8.230 nan 0.000 0.443 192 Y N -1.834 118.538 120.300 0.120 0.000 2.256 192 Y HA -0.185 4.365 4.550 0.001 0.000 0.288 192 Y C 2.307 178.272 175.900 0.109 0.000 1.155 192 Y CA 0.901 59.065 58.100 0.106 0.000 1.203 192 Y CB -1.041 37.475 38.460 0.094 0.000 0.980 192 Y HN -0.017 nan 8.280 nan 0.000 0.530 193 R N -0.046 120.095 120.500 -0.598 0.000 2.103 193 R HA -0.193 4.147 4.340 0.001 0.000 0.242 193 R C 2.071 178.353 176.300 -0.031 0.000 1.142 193 R CA 1.837 57.766 56.100 -0.285 0.000 0.960 193 R CB -1.262 28.831 30.300 -0.344 0.000 0.858 193 R HN 0.538 nan 8.270 nan 0.000 0.439 194 F N 1.166 121.032 119.950 -0.141 0.000 2.317 194 F HA 0.028 4.555 4.527 0.001 0.000 0.290 194 F C 2.007 177.777 175.800 -0.051 0.000 1.075 194 F CA 0.923 58.865 58.000 -0.097 0.000 1.380 194 F CB 0.257 39.182 39.000 -0.125 0.000 1.093 194 F HN -0.018 nan 8.300 nan 0.000 0.524 195 E N -0.335 119.952 120.200 0.144 0.000 2.250 195 E HA -0.012 4.338 4.350 0.001 0.000 0.192 195 E C 0.585 177.218 176.600 0.054 0.000 0.986 195 E CA 0.342 56.797 56.400 0.091 0.000 0.849 195 E CB 0.239 30.020 29.700 0.134 0.000 0.797 195 E HN 0.128 nan 8.360 nan 0.000 0.482 196 K N 0.769 121.229 120.400 0.099 0.000 2.526 196 K HA 0.365 4.686 4.320 0.001 0.000 0.256 196 K C 0.207 176.843 176.600 0.060 0.000 1.035 196 K CA -0.504 55.847 56.287 0.106 0.000 1.011 196 K CB 0.470 33.085 32.500 0.192 0.000 1.343 196 K HN -0.092 nan 8.250 nan 0.000 0.510 197 N N -0.560 118.173 118.700 0.054 0.000 2.697 197 N HA 0.405 5.145 4.740 0.001 0.000 0.272 197 N C -1.178 174.355 175.510 0.038 0.000 1.381 197 N CA -0.424 52.599 53.050 -0.044 0.000 0.797 197 N CB 1.899 40.308 38.487 -0.131 0.000 1.523 197 N HN 0.463 nan 8.380 nan 0.000 0.518 198 Y N -2.659 117.637 120.300 -0.007 0.000 2.644 198 Y HA 0.771 5.321 4.550 0.000 0.000 0.338 198 Y C -1.241 174.643 175.900 -0.027 0.000 1.119 198 Y CA -1.136 56.961 58.100 -0.006 0.000 1.060 198 Y CB 0.684 39.148 38.460 0.006 0.000 1.294 198 Y HN 0.179 nan 8.280 nan 0.000 0.472 199 V N 1.148 121.246 119.914 0.307 0.000 2.656 199 V HA 0.827 4.947 4.120 0.001 0.000 0.307 199 V C -1.034 175.136 176.094 0.128 0.000 1.051 199 V CA 0.221 62.642 62.300 0.201 0.000 0.893 199 V CB 1.731 33.676 31.823 0.203 0.000 0.999 199 V HN 1.219 nan 8.190 nan 0.000 0.426 200 T N 4.130 118.630 114.554 -0.089 0.000 2.816 200 T HA 0.938 5.288 4.350 0.001 0.000 0.299 200 T C -0.899 173.404 174.700 -0.662 0.000 1.230 200 T CA 0.281 62.028 62.100 -0.589 0.000 1.007 200 T CB 1.755 70.380 68.868 -0.404 0.000 1.289 200 T HN 2.000 nan 8.240 nan 0.000 0.508 201 A N 0.154 122.394 122.820 -0.967 0.000 2.515 201 A HA 0.773 5.093 4.320 0.001 0.000 0.292 201 A C -0.653 176.701 177.584 -0.383 0.000 1.065 201 A CA -0.302 51.418 52.037 -0.528 0.000 0.641 201 A CB 0.593 19.440 19.000 -0.255 0.000 1.306 201 A HN 1.389 nan 8.150 nan 0.000 0.441 202 G N 0.247 108.972 108.800 -0.125 0.000 2.675 202 G HA2 0.579 4.539 3.960 0.001 0.000 0.297 202 G HA3 0.579 4.539 3.960 0.001 0.000 0.297 202 G C -1.134 173.892 174.900 0.211 0.000 1.399 202 G CA -0.298 44.854 45.100 0.087 0.000 0.981 202 G HN 0.478 nan 8.290 nan 0.000 0.519 203 I N 2.385 123.059 120.570 0.173 0.000 2.352 203 I HA 0.298 4.468 4.170 0.001 0.000 0.290 203 I C 0.164 176.356 176.117 0.126 0.000 1.036 203 I CA -0.137 61.245 61.300 0.137 0.000 1.336 203 I CB 1.212 39.315 38.000 0.173 0.000 1.407 203 I HN 0.229 nan 8.210 nan 0.000 0.497 204 L N 6.806 128.052 121.223 0.038 0.000 2.341 204 L HA 0.616 4.956 4.340 0.001 0.000 0.278 204 L C -0.764 176.087 176.870 -0.032 0.000 1.005 204 L CA -0.936 53.898 54.840 -0.011 0.000 0.818 204 L CB 1.834 43.803 42.059 -0.149 0.000 1.259 204 L HN 0.145 nan 8.230 nan 0.000 0.418 205 V N 2.977 122.887 119.914 -0.006 0.000 2.334 205 V HA 0.225 4.346 4.120 0.001 0.000 0.281 205 V C 0.069 176.138 176.094 -0.043 0.000 1.016 205 V CA -0.328 61.918 62.300 -0.090 0.000 0.832 205 V CB 1.069 32.747 31.823 -0.242 0.000 0.999 205 V HN 0.904 nan 8.190 nan 0.000 0.439 206 Q N 3.750 123.517 119.800 -0.056 0.000 2.451 206 Q HA -0.266 4.075 4.340 0.001 0.000 0.305 206 Q C 1.277 177.254 176.000 -0.037 0.000 1.345 206 Q CA 0.806 56.586 55.803 -0.038 0.000 0.854 206 Q CB -1.330 27.393 28.738 -0.026 0.000 1.162 206 Q HN 1.526 nan 8.270 nan 0.000 0.440 207 G N -0.955 107.807 108.800 -0.063 0.000 2.234 207 G HA2 -0.281 3.679 3.960 0.001 0.000 0.260 207 G HA3 -0.281 3.679 3.960 0.001 0.000 0.260 207 G C -0.179 174.664 174.900 -0.095 0.000 0.987 207 G CA 0.362 45.409 45.100 -0.089 0.000 0.625 207 G HN 0.464 nan 8.290 nan 0.000 0.532 208 D N -0.050 120.325 120.400 -0.041 0.000 2.350 208 D HA 0.451 5.091 4.640 0.001 0.000 0.245 208 D C 0.657 176.979 176.300 0.037 0.000 1.036 208 D CA -0.282 53.712 54.000 -0.010 0.000 0.848 208 D CB 1.481 42.298 40.800 0.028 0.000 1.307 208 D HN 0.198 nan 8.370 nan 0.000 0.469 209 C N 2.186 121.509 119.300 0.038 0.000 2.419 209 C HA -0.037 4.423 4.460 0.001 0.000 0.398 209 C C 0.501 175.577 174.990 0.143 0.000 1.498 209 C CA -0.236 58.837 59.018 0.092 0.000 1.494 209 C CB -1.776 26.030 27.740 0.111 0.000 2.485 209 C HN 0.366 nan 8.230 nan 0.000 0.608 210 F N 3.530 123.492 119.950 0.019 0.000 2.404 210 F HA 0.374 4.901 4.527 0.000 0.000 0.354 210 F C 0.342 176.165 175.800 0.038 0.000 1.122 210 F CA -0.405 57.609 58.000 0.023 0.000 1.080 210 F CB 0.420 39.430 39.000 0.016 0.000 1.131 210 F HN 0.676 nan 8.300 nan 0.000 0.471 211 E N 3.495 123.314 120.200 -0.635 0.000 2.266 211 E HA 0.470 4.821 4.350 0.001 0.000 0.277 211 E C 0.714 176.940 176.600 -0.624 0.000 1.018 211 E CA 0.294 56.438 56.400 -0.428 0.000 0.840 211 E CB 1.155 30.703 29.700 -0.253 0.000 1.082 211 E HN 0.973 nan 8.360 nan 0.000 0.395 212 G N 2.284 110.943 108.800 -0.234 0.000 2.176 212 G HA2 -0.287 3.673 3.960 0.001 0.000 0.253 212 G HA3 -0.287 3.673 3.960 0.001 0.000 0.253 212 G C 0.240 175.189 174.900 0.081 0.000 0.979 212 G CA 0.023 45.057 45.100 -0.110 0.000 0.641 212 G HN 0.796 nan 8.290 nan 0.000 0.530 213 A N 0.228 123.171 122.820 0.205 0.000 2.477 213 A HA 0.566 4.887 4.320 0.001 0.000 0.246 213 A C 0.595 178.267 177.584 0.148 0.000 1.078 213 A CA 0.480 52.707 52.037 0.317 0.000 0.770 213 A CB 0.274 19.500 19.000 0.378 0.000 1.011 213 A HN 0.418 nan 8.150 nan 0.000 0.494 214 K N 1.849 122.317 120.400 0.114 0.000 2.267 214 K HA 0.441 4.762 4.320 0.001 0.000 0.282 214 K C -1.094 175.521 176.600 0.025 0.000 1.078 214 K CA -0.252 56.073 56.287 0.064 0.000 0.903 214 K CB 1.229 33.764 32.500 0.059 0.000 1.111 214 K HN 0.414 nan 8.250 nan 0.000 0.475 215 V N 3.754 123.660 119.914 -0.013 0.000 2.459 215 V HA 0.381 4.501 4.120 0.001 0.000 0.295 215 V C -0.225 175.905 176.094 0.060 0.000 1.029 215 V CA -0.931 61.314 62.300 -0.092 0.000 0.874 215 V CB 1.744 33.261 31.823 -0.509 0.000 0.985 215 V HN 0.400 nan 8.190 nan 0.000 0.438 216 V N 5.462 125.392 119.914 0.027 0.000 2.656 216 V HA 0.516 4.636 4.120 0.001 0.000 0.307 216 V C -0.740 175.308 176.094 -0.077 0.000 1.051 216 V CA -0.662 61.620 62.300 -0.031 0.000 0.893 216 V CB 1.970 33.776 31.823 -0.029 0.000 0.999 216 V HN 0.672 nan 8.190 nan 0.000 0.426 217 L N 5.211 126.253 121.223 -0.300 0.000 2.296 217 L HA 0.673 5.014 4.340 0.001 0.000 0.286 217 L C -0.357 176.451 176.870 -0.104 0.000 1.023 217 L CA 0.130 54.825 54.840 -0.242 0.000 0.812 217 L CB 1.129 42.803 42.059 -0.641 0.000 1.223 217 L HN 0.642 nan 8.230 nan 0.000 0.421 218 K N 2.617 123.034 120.400 0.029 0.000 2.385 218 K HA 0.790 5.111 4.320 0.001 0.000 0.248 218 K C -1.166 175.484 176.600 0.083 0.000 0.955 218 K CA -0.764 55.546 56.287 0.038 0.000 0.816 218 K CB 2.170 34.674 32.500 0.007 0.000 1.250 218 K HN 0.666 nan 8.250 nan 0.000 0.434 219 S N -0.589 115.110 115.700 -0.001 0.000 2.614 219 S HA 0.557 5.028 4.470 0.001 0.000 0.288 219 S C 0.654 175.190 174.600 -0.106 0.000 1.137 219 S CA -0.125 57.993 58.200 -0.135 0.000 0.992 219 S CB 1.464 64.480 63.200 -0.308 0.000 1.026 219 S HN 0.942 nan 8.310 nan 0.000 0.486 220 G N 1.804 110.539 108.800 -0.107 0.000 2.228 220 G HA2 0.024 3.985 3.960 0.001 0.000 0.270 220 G HA3 0.024 3.985 3.960 0.001 0.000 0.270 220 G C 1.207 176.079 174.900 -0.048 0.000 0.976 220 G CA 0.982 46.037 45.100 -0.075 0.000 0.636 220 G HN 2.435 nan 8.290 nan 0.000 0.542 221 G N -1.108 107.669 108.800 -0.039 0.000 2.480 221 G HA2 0.029 3.990 3.960 0.001 0.000 0.193 221 G HA3 0.029 3.990 3.960 0.001 0.000 0.193 221 G C 0.206 175.093 174.900 -0.023 0.000 1.004 221 G CA 0.690 45.774 45.100 -0.026 0.000 0.696 221 G HN 1.587 nan 8.290 nan 0.000 0.478 222 K N 1.024 121.408 120.400 -0.026 0.000 2.156 222 K HA 0.720 5.041 4.320 0.001 0.000 0.250 222 K C -0.272 176.313 176.600 -0.025 0.000 0.955 222 K CA -0.834 55.439 56.287 -0.024 0.000 0.855 222 K CB 2.350 34.836 32.500 -0.023 0.000 1.101 222 K HN 0.140 nan 8.250 nan 0.000 0.434 223 E N 1.369 121.550 120.200 -0.032 0.000 2.452 223 E HA -0.045 4.306 4.350 0.001 0.000 0.261 223 E C -0.196 176.371 176.600 -0.055 0.000 0.987 223 E CA -0.137 56.233 56.400 -0.051 0.000 0.926 223 E CB 0.768 30.434 29.700 -0.055 0.000 0.934 223 E HN 0.515 nan 8.360 nan 0.000 0.452 224 V N 3.203 123.068 119.914 -0.082 0.000 3.359 224 V HA 0.341 4.462 4.120 0.001 0.000 0.245 224 V C 0.157 176.150 176.094 -0.167 0.000 1.247 224 V CA 0.802 63.059 62.300 -0.071 0.000 1.145 224 V CB 0.708 32.545 31.823 0.024 0.000 0.906 224 V HN 0.728 nan 8.190 nan 0.000 0.464 225 A N 0.020 122.645 122.820 -0.324 0.000 2.606 225 A HA 0.850 5.170 4.320 0.001 0.000 0.293 225 A C -0.736 176.544 177.584 -0.507 0.000 1.082 225 A CA 0.214 51.966 52.037 -0.474 0.000 0.685 225 A CB 1.935 20.443 19.000 -0.819 0.000 1.284 225 A HN 0.507 nan 8.150 nan 0.000 0.408 226 S N -0.497 115.063 115.700 -0.233 0.000 2.537 226 S HA 0.974 5.445 4.470 0.001 0.000 0.270 226 S C -0.574 174.159 174.600 0.221 0.000 1.142 226 S CA 0.030 58.229 58.200 -0.001 0.000 0.870 226 S CB 1.307 64.499 63.200 -0.014 0.000 1.112 226 S HN 2.646 nan 8.310 nan 0.000 0.466 227 A N 1.350 124.328 122.820 0.264 0.000 2.511 227 A HA 0.829 5.150 4.320 0.001 0.000 0.293 227 A C -1.798 175.846 177.584 0.101 0.000 1.098 227 A CA -0.892 51.261 52.037 0.193 0.000 0.643 227 A CB 1.027 20.178 19.000 0.252 0.000 1.302 227 A HN 0.833 nan 8.150 nan 0.000 0.446 228 E N 0.744 120.991 120.200 0.078 0.000 2.222 228 E HA 0.508 4.858 4.350 0.001 0.000 0.267 228 E C -0.603 176.037 176.600 0.065 0.000 0.884 228 E CA -0.662 55.776 56.400 0.062 0.000 0.764 228 E CB 1.990 31.719 29.700 0.048 0.000 1.169 228 E HN 0.805 nan 8.360 nan 0.000 0.413 229 T N 0.771 115.374 114.554 0.082 0.000 2.928 229 T HA 0.041 4.391 4.350 0.001 0.000 0.305 229 T C 0.449 175.166 174.700 0.028 0.000 1.035 229 T CA -0.777 61.377 62.100 0.091 0.000 1.145 229 T CB 0.221 69.172 68.868 0.139 0.000 0.963 229 T HN 0.481 nan 8.240 nan 0.000 0.545 230 N N 2.046 120.752 118.700 0.010 0.000 2.328 230 N HA 0.169 4.909 4.740 0.001 0.000 0.277 230 N C 0.858 176.338 175.510 -0.049 0.000 1.286 230 N CA -0.975 52.070 53.050 -0.010 0.000 0.949 230 N CB -0.322 38.137 38.487 -0.047 0.000 1.136 230 N HN 0.702 nan 8.380 nan 0.000 0.550 231 F N -3.169 116.699 119.950 -0.137 0.000 2.546 231 F HA 0.259 4.786 4.527 0.001 0.000 0.298 231 F C 1.006 176.655 175.800 -0.252 0.000 1.120 231 F CA 0.176 58.032 58.000 -0.240 0.000 1.456 231 F CB -0.632 38.166 39.000 -0.336 0.000 1.088 231 F HN 0.259 nan 8.300 nan 0.000 0.572 232 F N 1.085 120.699 119.950 -0.560 0.000 2.765 232 F HA 0.370 4.897 4.527 0.001 0.000 0.302 232 F C 1.905 177.624 175.800 -0.135 0.000 1.111 232 F CA 0.295 58.075 58.000 -0.366 0.000 1.359 232 F CB 0.168 38.877 39.000 -0.487 0.000 1.097 232 F HN 0.212 nan 8.300 nan 0.000 0.577 233 G N 1.076 109.903 108.800 0.046 0.000 2.153 233 G HA2 -0.284 3.676 3.960 0.001 0.000 0.252 233 G HA3 -0.284 3.676 3.960 0.001 0.000 0.252 233 G C -0.034 174.927 174.900 0.102 0.000 0.994 233 G CA 0.001 45.162 45.100 0.103 0.000 0.698 233 G HN 0.425 nan 8.290 nan 0.000 0.521 234 E N -0.916 119.302 120.200 0.031 0.000 2.227 234 E HA 0.746 5.096 4.350 0.001 0.000 0.268 234 E C -0.132 176.453 176.600 -0.024 0.000 0.990 234 E CA -0.716 55.642 56.400 -0.070 0.000 0.856 234 E CB 1.250 30.847 29.700 -0.171 0.000 1.159 234 E HN 0.599 nan 8.360 nan 0.000 0.401 235 F N -0.973 118.857 119.950 -0.199 0.000 2.631 235 F HA 0.654 5.181 4.527 0.001 0.000 0.308 235 F C -1.288 174.268 175.800 -0.406 0.000 1.097 235 F CA -1.151 56.659 58.000 -0.316 0.000 0.952 235 F CB 1.579 40.331 39.000 -0.413 0.000 1.307 235 F HN 0.216 nan 8.300 nan 0.000 0.450 236 K N 3.084 123.300 120.400 -0.306 0.000 2.615 236 K HA 0.468 4.788 4.320 0.001 0.000 0.249 236 K C -2.380 174.148 176.600 -0.119 0.000 0.977 236 K CA -0.452 55.637 56.287 -0.330 0.000 0.833 236 K CB 1.273 33.563 32.500 -0.351 0.000 1.208 236 K HN 0.790 nan 8.250 nan 0.000 0.443 237 F N 3.433 123.476 119.950 0.156 0.000 2.313 237 F HA 0.220 4.747 4.527 0.001 0.000 0.369 237 F C 0.707 176.552 175.800 0.076 0.000 1.109 237 F CA -0.819 57.240 58.000 0.098 0.000 1.132 237 F CB 0.974 40.029 39.000 0.093 0.000 1.291 237 F HN 0.482 nan 8.300 nan 0.000 0.496 238 D N 1.820 122.349 120.400 0.215 0.000 2.529 238 D HA 0.517 5.157 4.640 0.001 0.000 0.273 238 D C 0.372 176.706 176.300 0.057 0.000 1.197 238 D CA 0.314 54.426 54.000 0.186 0.000 1.070 238 D CB 1.667 42.575 40.800 0.180 0.000 1.134 238 D HN 0.595 nan 8.370 nan 0.000 0.590 239 A N 0.101 122.981 122.820 0.101 0.000 2.822 239 A HA -0.192 4.129 4.320 0.001 0.000 0.287 239 A C -0.202 177.413 177.584 0.050 0.000 1.479 239 A CA 0.629 52.691 52.037 0.042 0.000 0.779 239 A CB -2.304 16.542 19.000 -0.257 0.000 1.022 239 A HN 0.365 nan 8.150 nan 0.000 0.532 240 L N 0.963 122.222 121.223 0.060 0.000 2.275 240 L HA 0.368 4.708 4.340 0.001 0.000 0.288 240 L C 0.283 177.216 176.870 0.106 0.000 1.046 240 L CA -0.917 53.940 54.840 0.029 0.000 0.805 240 L CB 0.839 42.807 42.059 -0.152 0.000 1.193 240 L HN 0.300 nan 8.230 nan 0.000 0.426 241 D N 2.055 122.560 120.400 0.176 0.000 2.360 241 D HA 0.105 4.745 4.640 0.001 0.000 0.242 241 D C 0.092 176.514 176.300 0.202 0.000 1.184 241 D CA -0.240 53.853 54.000 0.155 0.000 0.930 241 D CB 0.667 41.544 40.800 0.130 0.000 1.161 241 D HN 0.392 nan 8.370 nan 0.000 0.447 242 N N -0.204 118.572 118.700 0.127 0.000 2.340 242 N HA 0.396 5.137 4.740 0.001 0.000 0.236 242 N C 0.703 176.283 175.510 0.116 0.000 1.296 242 N CA 0.357 53.479 53.050 0.120 0.000 0.896 242 N CB 0.760 39.282 38.487 0.058 0.000 1.127 242 N HN 0.640 nan 8.380 nan 0.000 0.442 243 G N -0.642 108.215 108.800 0.096 0.000 2.359 243 G HA2 -0.013 3.947 3.960 0.001 0.000 0.303 243 G HA3 -0.013 3.947 3.960 0.001 0.000 0.303 243 G C -1.687 173.191 174.900 -0.036 0.000 1.293 243 G CA -0.805 44.273 45.100 -0.038 0.000 0.964 243 G HN 0.553 nan 8.290 nan 0.000 0.531 244 E N -0.323 119.768 120.200 -0.181 0.000 2.151 244 E HA 0.671 5.022 4.350 0.001 0.000 0.275 244 E C -1.022 175.428 176.600 -0.251 0.000 0.936 244 E CA -0.647 55.699 56.400 -0.091 0.000 0.777 244 E CB 0.938 30.603 29.700 -0.060 0.000 1.108 244 E HN 0.421 nan 8.360 nan 0.000 0.401 245 Y N 1.037 121.350 120.300 0.022 0.000 2.686 245 Y HA 0.488 5.038 4.550 0.001 0.000 0.330 245 Y C 0.090 176.007 175.900 0.030 0.000 1.082 245 Y CA -0.794 57.319 58.100 0.023 0.000 1.158 245 Y CB 2.350 40.835 38.460 0.040 0.000 1.333 245 Y HN 0.312 nan 8.280 nan 0.000 0.519 246 T N 1.249 115.933 114.554 0.215 0.000 2.921 246 T HA 0.559 4.910 4.350 0.001 0.000 0.297 246 T C -1.551 173.230 174.700 0.134 0.000 1.013 246 T CA -0.629 61.548 62.100 0.128 0.000 0.990 246 T CB 1.287 70.191 68.868 0.061 0.000 1.023 246 T HN 0.306 nan 8.240 nan 0.000 0.447 247 V N 3.736 123.734 119.914 0.139 0.000 2.409 247 V HA 0.447 4.567 4.120 0.001 0.000 0.291 247 V C -0.223 175.938 176.094 0.111 0.000 1.020 247 V CA -0.808 61.581 62.300 0.149 0.000 0.848 247 V CB 1.600 33.566 31.823 0.238 0.000 0.990 247 V HN 0.843 nan 8.190 nan 0.000 0.430 248 E N 5.422 125.663 120.200 0.070 0.000 2.158 248 E HA 0.648 4.998 4.350 0.001 0.000 0.271 248 E C -1.150 175.486 176.600 0.059 0.000 0.911 248 E CA -0.511 55.925 56.400 0.059 0.000 0.767 248 E CB 2.617 32.333 29.700 0.028 0.000 1.120 248 E HN 0.537 nan 8.360 nan 0.000 0.405 249 I N 1.906 122.543 120.570 0.111 0.000 2.569 249 I HA 0.318 4.489 4.170 0.001 0.000 0.296 249 I C -0.560 175.611 176.117 0.091 0.000 1.028 249 I CA -0.637 60.720 61.300 0.095 0.000 1.082 249 I CB 1.816 39.906 38.000 0.151 0.000 1.264 249 I HN 0.440 nan 8.210 nan 0.000 0.429 250 D N 5.502 125.941 120.400 0.065 0.000 2.602 250 D HA 0.563 5.203 4.640 0.001 0.000 0.245 250 D C -1.534 174.799 176.300 0.055 0.000 1.325 250 D CA -0.221 53.809 54.000 0.051 0.000 0.952 250 D CB 2.154 42.980 40.800 0.043 0.000 1.317 250 D HN 0.639 nan 8.370 nan 0.000 0.577 251 A N 3.510 126.324 122.820 -0.010 0.000 2.332 251 A HA 0.514 4.834 4.320 0.001 0.000 0.300 251 A C -0.148 177.294 177.584 -0.236 0.000 1.153 251 A CA -0.434 51.538 52.037 -0.108 0.000 0.764 251 A CB 0.904 19.723 19.000 -0.303 0.000 1.174 251 A HN 0.511 nan 8.150 nan 0.000 0.467 252 D N 1.840 122.167 120.400 -0.122 0.000 2.699 252 D HA -0.173 4.467 4.640 0.001 0.000 0.239 252 D C 1.260 177.523 176.300 -0.062 0.000 1.136 252 D CA 2.831 56.775 54.000 -0.094 0.000 0.668 252 D CB -1.176 39.494 40.800 -0.218 0.000 1.060 252 D HN 2.003 nan 8.370 nan 0.000 0.429 253 G N -0.514 108.272 108.800 -0.023 0.000 2.196 253 G HA2 -0.403 3.558 3.960 0.001 0.000 0.268 253 G HA3 -0.403 3.558 3.960 0.001 0.000 0.268 253 G C 0.347 175.235 174.900 -0.020 0.000 0.975 253 G CA 0.860 45.953 45.100 -0.013 0.000 0.648 253 G HN 0.495 nan 8.290 nan 0.000 0.538 254 K N 1.488 121.863 120.400 -0.042 0.000 2.281 254 K HA 0.498 4.819 4.320 0.001 0.000 0.272 254 K C 0.534 177.139 176.600 0.007 0.000 1.048 254 K CA 0.200 56.470 56.287 -0.028 0.000 0.898 254 K CB 1.190 33.651 32.500 -0.065 0.000 1.128 254 K HN 0.372 nan 8.250 nan 0.000 0.460 255 S N 2.382 118.102 115.700 0.034 0.000 2.646 255 S HA 0.430 4.900 4.470 0.001 0.000 0.276 255 S C -0.814 173.868 174.600 0.138 0.000 1.222 255 S CA -0.683 57.558 58.200 0.068 0.000 1.014 255 S CB 0.785 64.007 63.200 0.036 0.000 0.991 255 S HN 0.605 nan 8.310 nan 0.000 0.533 256 Y N 0.657 120.961 120.300 0.007 0.000 2.436 256 Y HA 0.497 5.047 4.550 0.001 0.000 0.327 256 Y C -0.934 174.983 175.900 0.028 0.000 1.138 256 Y CA -0.220 57.892 58.100 0.020 0.000 1.042 256 Y CB 1.512 39.990 38.460 0.031 0.000 1.302 256 Y HN 1.172 nan 8.280 nan 0.000 0.439 257 S N 4.101 119.535 115.700 -0.443 0.000 2.569 257 S HA 0.853 5.323 4.470 0.001 0.000 0.280 257 S C -1.840 172.553 174.600 -0.345 0.000 1.111 257 S CA -0.543 57.522 58.200 -0.226 0.000 0.887 257 S CB 2.681 65.816 63.200 -0.109 0.000 1.095 257 S HN 0.719 nan 8.310 nan 0.000 0.476 258 D N 0.082 120.427 120.400 -0.093 0.000 2.683 258 D HA 0.481 5.122 4.640 0.001 0.000 0.246 258 D C -1.187 175.146 176.300 0.055 0.000 1.238 258 D CA -0.100 53.879 54.000 -0.036 0.000 0.759 258 D CB 2.043 42.862 40.800 0.031 0.000 1.349 258 D HN 0.828 nan 8.370 nan 0.000 0.426 259 T N -0.973 113.613 114.554 0.053 0.000 2.837 259 T HA 0.660 5.011 4.350 0.001 0.000 0.285 259 T C -0.482 174.282 174.700 0.107 0.000 0.984 259 T CA -0.677 61.470 62.100 0.079 0.000 1.049 259 T CB 1.311 70.207 68.868 0.047 0.000 0.947 259 T HN 0.242 nan 8.240 nan 0.000 0.472 260 V N 3.345 123.349 119.914 0.150 0.000 2.735 260 V HA 0.708 4.829 4.120 0.001 0.000 0.310 260 V C -1.023 175.178 176.094 0.177 0.000 1.061 260 V CA -0.736 61.655 62.300 0.152 0.000 0.913 260 V CB 2.085 34.009 31.823 0.167 0.000 1.005 260 V HN 0.949 nan 8.190 nan 0.000 0.428 261 V N 7.357 127.346 119.914 0.125 0.000 2.417 261 V HA 0.528 4.648 4.120 0.001 0.000 0.291 261 V C -0.378 175.780 176.094 0.107 0.000 1.024 261 V CA -0.607 61.765 62.300 0.121 0.000 0.861 261 V CB 1.595 33.456 31.823 0.064 0.000 0.985 261 V HN 0.637 nan 8.190 nan 0.000 0.436 262 I N 4.012 124.676 120.570 0.156 0.000 2.328 262 I HA 0.384 4.555 4.170 0.001 0.000 0.287 262 I C -0.311 175.848 176.117 0.069 0.000 1.012 262 I CA -0.100 61.260 61.300 0.098 0.000 1.195 262 I CB 1.218 39.303 38.000 0.142 0.000 1.350 262 I HN 0.688 nan 8.210 nan 0.000 0.464 263 D N 6.111 126.523 120.400 0.021 0.000 2.513 263 D HA 0.226 4.866 4.640 0.001 0.000 0.295 263 D C -0.298 175.993 176.300 -0.014 0.000 1.202 263 D CA -0.114 53.891 54.000 0.010 0.000 0.849 263 D CB 0.266 41.070 40.800 0.006 0.000 1.116 263 D HN 0.403 nan 8.370 nan 0.000 0.502 264 D N 1.447 121.836 120.400 -0.018 0.000 2.870 264 D HA -0.195 4.446 4.640 0.001 0.000 0.228 264 D C -0.429 175.825 176.300 -0.076 0.000 1.147 264 D CA 0.977 54.952 54.000 -0.041 0.000 0.757 264 D CB -0.531 40.248 40.800 -0.035 0.000 1.091 264 D HN 0.541 nan 8.370 nan 0.000 0.429 265 K N -0.676 119.668 120.400 -0.093 0.000 2.551 265 K HA 0.472 4.793 4.320 0.001 0.000 0.269 265 K C -0.798 175.672 176.600 -0.216 0.000 0.949 265 K CA -0.640 55.562 56.287 -0.143 0.000 0.849 265 K CB 2.032 34.468 32.500 -0.107 0.000 1.411 265 K HN -0.180 nan 8.250 nan 0.000 0.432 266 S N 1.034 116.520 115.700 -0.356 0.000 2.541 266 S HA 0.488 4.958 4.470 0.001 0.000 0.283 266 S C -0.572 173.780 174.600 -0.413 0.000 1.196 266 S CA -0.770 57.049 58.200 -0.635 0.000 1.062 266 S CB 1.331 63.674 63.200 -1.429 0.000 1.009 266 S HN 0.269 nan 8.310 nan 0.000 0.502 267 V N 2.538 122.273 119.914 -0.298 0.000 2.555 267 V HA 0.406 4.526 4.120 0.001 0.000 0.302 267 V C -0.570 175.486 176.094 -0.063 0.000 1.038 267 V CA -0.835 61.389 62.300 -0.128 0.000 0.887 267 V CB 1.944 33.736 31.823 -0.051 0.000 0.991 267 V HN 0.834 nan 8.190 nan 0.000 0.434 268 D N 3.332 123.692 120.400 -0.066 0.000 2.427 268 D HA 0.366 5.007 4.640 0.001 0.000 0.226 268 D C 0.679 176.927 176.300 -0.087 0.000 1.076 268 D CA -0.296 53.649 54.000 -0.091 0.000 0.849 268 D CB 1.369 42.095 40.800 -0.124 0.000 1.052 268 D HN 0.413 nan 8.370 nan 0.000 0.515 269 L N 3.199 124.377 121.223 -0.075 0.000 2.551 269 L HA 0.222 4.563 4.340 0.001 0.000 0.228 269 L C 1.602 178.436 176.870 -0.060 0.000 1.153 269 L CA 0.472 55.301 54.840 -0.018 0.000 0.851 269 L CB -0.995 41.102 42.059 0.063 0.000 0.959 269 L HN 0.737 nan 8.230 nan 0.000 0.451 270 G N 0.088 108.792 108.800 -0.160 0.000 2.593 270 G HA2 -0.300 3.660 3.960 0.001 0.000 0.237 270 G HA3 -0.300 3.660 3.960 0.001 0.000 0.237 270 G C -0.323 174.453 174.900 -0.206 0.000 1.312 270 G CA -0.544 44.410 45.100 -0.243 0.000 0.896 270 G HN 0.059 nan 8.290 nan 0.000 0.574 271 F N 0.520 120.424 119.950 -0.077 0.000 2.424 271 F HA 0.538 5.066 4.527 0.000 0.000 0.356 271 F C 1.123 176.863 175.800 -0.099 0.000 1.110 271 F CA -0.477 57.476 58.000 -0.079 0.000 1.161 271 F CB 0.835 39.800 39.000 -0.057 0.000 1.115 271 F HN 0.225 nan 8.300 nan 0.000 0.507 272 I N 5.343 125.952 120.570 0.064 0.000 2.306 272 I HA 0.178 4.348 4.170 0.001 0.000 0.288 272 I C -0.431 175.600 176.117 -0.142 0.000 1.036 272 I CA -0.596 60.590 61.300 -0.189 0.000 1.221 272 I CB 0.753 38.488 38.000 -0.443 0.000 1.385 272 I HN 0.464 nan 8.210 nan 0.000 0.472 273 K N 7.684 128.023 120.400 -0.102 0.000 2.262 273 K HA 0.598 4.918 4.320 0.001 0.000 0.282 273 K C -0.694 175.869 176.600 -0.063 0.000 1.066 273 K CA -0.299 55.946 56.287 -0.070 0.000 0.901 273 K CB 1.251 33.730 32.500 -0.036 0.000 1.089 273 K HN 0.492 nan 8.250 nan 0.000 0.476 274 L N 0.000 121.179 121.223 -0.074 0.000 2.949 274 L HA 0.000 4.340 4.340 0.001 0.000 0.249 274 L CA 0.000 54.802 54.840 -0.064 0.000 0.813 274 L CB 0.000 42.003 42.059 -0.094 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502