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 1t7v_1_A DATA FIRST_RESID 5 DATA SEQUENCE DGRYSLTYIY TGLSKHVEDV PAFQALGSLN DLQFFRYNSK DRKSQPMGLW DATA SEQUENCE RQVEGMEDWK QDSQLQKARE DIFMETLKDI VEYYKDSTGS HVLQGRFGCE DATA SEQUENCE IENNRSSGAF WKYYYDGKDY IEFNKEIPAW VPFDPAAQIT KQKWEAEPVY DATA SEQUENCE VQRAKAYLEE ECPATLRKYL KYSKNILDRQ DPPSVVVTSH QAPGEKKKLK DATA SEQUENCE cLAYDFYPGK IDVHWTRAGE VQEPELRGDV LHNGNGTYQS WVVVAVPPQD DATA SEQUENCE TAPYScHVQH SSLAQPLVVP WEA 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.363 176.300 0.105 0.000 2.045 5 D CA 0.000 54.078 54.000 0.131 0.000 0.868 5 D CB 0.000 40.882 40.800 0.137 0.000 0.688 6 G N -0.121 108.757 108.800 0.131 0.000 3.209 6 G HA2 0.578 4.538 3.960 0.000 0.000 0.236 6 G HA3 0.578 4.538 3.960 0.000 0.000 0.236 6 G C -0.585 174.218 174.900 -0.163 0.000 1.329 6 G CA -0.610 44.454 45.100 -0.061 0.000 1.015 6 G HN 0.190 nan 8.290 nan 0.000 0.571 7 R N -0.255 120.060 120.500 -0.307 0.000 2.265 7 R HA 0.372 4.713 4.340 0.000 0.000 0.314 7 R C -1.498 174.498 176.300 -0.507 0.000 1.053 7 R CA -0.036 55.919 56.100 -0.242 0.000 0.931 7 R CB 0.890 31.112 30.300 -0.132 0.000 1.024 7 R HN 0.490 nan 8.270 nan 0.000 0.457 8 Y N -0.306 120.035 120.300 0.069 0.000 2.442 8 Y HA 0.242 4.792 4.550 0.000 0.000 0.344 8 Y C 0.157 176.104 175.900 0.079 0.000 0.976 8 Y CA -0.705 57.444 58.100 0.082 0.000 1.040 8 Y CB 2.350 40.856 38.460 0.078 0.000 1.228 8 Y HN 0.566 nan 8.280 nan 0.000 0.451 9 S N 2.821 118.658 115.700 0.228 0.000 2.521 9 S HA 0.759 5.229 4.470 0.000 0.000 0.295 9 S C -1.732 172.958 174.600 0.150 0.000 1.098 9 S CA -0.762 57.546 58.200 0.180 0.000 0.999 9 S CB 1.910 65.211 63.200 0.169 0.000 1.034 9 S HN 0.578 nan 8.310 nan 0.000 0.483 10 L N 2.433 123.718 121.223 0.102 0.000 2.325 10 L HA 0.776 5.116 4.340 0.000 0.000 0.281 10 L C -0.915 175.945 176.870 -0.016 0.000 1.004 10 L CA 0.300 55.149 54.840 0.016 0.000 0.823 10 L CB 1.520 43.561 42.059 -0.029 0.000 1.236 10 L HN 0.932 nan 8.230 nan 0.000 0.415 11 T N 4.458 118.952 114.554 -0.100 0.000 2.886 11 T HA 0.560 4.910 4.350 0.000 0.000 0.292 11 T C -1.310 173.146 174.700 -0.407 0.000 1.012 11 T CA -0.224 61.833 62.100 -0.071 0.000 0.982 11 T CB 0.945 69.885 68.868 0.120 0.000 1.018 11 T HN 0.313 nan 8.240 nan 0.000 0.451 12 Y N 1.641 121.714 120.300 -0.378 0.000 2.429 12 Y HA 0.708 5.258 4.550 0.000 0.000 0.342 12 Y C 0.067 175.658 175.900 -0.515 0.000 1.004 12 Y CA -1.206 56.544 58.100 -0.585 0.000 1.075 12 Y CB 1.440 39.091 38.460 -1.348 0.000 1.214 12 Y HN 0.444 nan 8.280 nan 0.000 0.455 13 I N 3.745 124.243 120.570 -0.120 0.000 2.499 13 I HA 0.294 4.465 4.170 0.000 0.000 0.288 13 I C -1.429 174.743 176.117 0.092 0.000 1.048 13 I CA -0.958 60.326 61.300 -0.028 0.000 1.062 13 I CB 1.395 39.383 38.000 -0.020 0.000 1.238 13 I HN 0.428 nan 8.210 nan 0.000 0.426 14 Y N 3.341 123.618 120.300 -0.038 0.000 2.377 14 Y HA 0.577 5.128 4.550 0.000 0.000 0.339 14 Y C 0.221 175.937 175.900 -0.307 0.000 1.011 14 Y CA -1.578 56.304 58.100 -0.365 0.000 1.093 14 Y CB 2.331 40.465 38.460 -0.544 0.000 1.201 14 Y HN 0.365 nan 8.280 nan 0.000 0.455 15 T N 2.119 116.480 114.554 -0.322 0.000 2.881 15 T HA 0.663 5.013 4.350 0.000 0.000 0.291 15 T C -0.094 174.650 174.700 0.074 0.000 0.990 15 T CA -0.848 61.257 62.100 0.008 0.000 0.976 15 T CB 1.497 70.347 68.868 -0.031 0.000 0.970 15 T HN 0.848 nan 8.240 nan 0.000 0.438 16 G N 2.182 111.312 108.800 0.550 0.000 2.495 16 G HA2 0.731 4.691 3.960 0.000 0.000 0.318 16 G HA3 0.731 4.691 3.960 0.000 0.000 0.318 16 G C -1.352 173.781 174.900 0.389 0.000 1.257 16 G CA -0.700 44.757 45.100 0.595 0.000 0.962 16 G HN 0.676 nan 8.290 nan 0.000 0.483 17 L N 1.582 122.984 121.223 0.299 0.000 2.362 17 L HA 0.293 4.633 4.340 0.000 0.000 0.275 17 L C 1.513 178.531 176.870 0.247 0.000 0.998 17 L CA -0.830 54.151 54.840 0.236 0.000 0.820 17 L CB 2.371 44.548 42.059 0.198 0.000 1.270 17 L HN 0.729 nan 8.230 nan 0.000 0.415 18 S N 1.209 117.044 115.700 0.225 0.000 2.461 18 S HA -0.049 4.421 4.470 0.000 0.000 0.228 18 S C 0.759 175.461 174.600 0.169 0.000 1.005 18 S CA 0.456 58.785 58.200 0.214 0.000 0.942 18 S CB 0.031 63.382 63.200 0.250 0.000 0.776 18 S HN 0.614 nan 8.310 nan 0.000 0.514 19 K N 1.650 122.129 120.400 0.132 0.000 2.814 19 K HA 0.200 4.520 4.320 0.000 0.000 0.205 19 K C -1.019 175.600 176.600 0.032 0.000 1.093 19 K CA -0.555 55.762 56.287 0.050 0.000 1.035 19 K CB 0.373 32.884 32.500 0.018 0.000 1.220 19 K HN 0.653 nan 8.250 nan 0.000 0.576 20 H N 0.223 119.325 119.070 0.054 0.000 2.732 20 H HA 0.323 4.879 4.556 0.000 0.000 0.351 20 H C 0.374 175.717 175.328 0.026 0.000 1.090 20 H CA -0.757 55.316 56.048 0.042 0.000 1.431 20 H CB 0.764 30.558 29.762 0.053 0.000 1.447 20 H HN 0.087 nan 8.280 nan 0.000 0.582 21 V N 0.144 120.093 119.914 0.058 0.000 3.262 21 V HA 0.236 4.357 4.120 0.000 0.000 0.313 21 V C 0.318 176.464 176.094 0.086 0.000 1.070 21 V CA -1.294 61.008 62.300 0.004 0.000 1.049 21 V CB 1.155 32.986 31.823 0.013 0.000 1.157 21 V HN 0.867 nan 8.190 nan 0.000 0.454 22 E N 1.350 121.573 120.200 0.040 0.000 2.558 22 E HA 0.007 4.357 4.350 0.000 0.000 0.255 22 E C 0.087 176.728 176.600 0.069 0.000 0.968 22 E CA 1.130 57.567 56.400 0.061 0.000 0.939 22 E CB -0.069 29.646 29.700 0.025 0.000 0.921 22 E HN 0.857 nan 8.360 nan 0.000 0.477 23 D N 0.056 120.502 120.400 0.077 0.000 3.028 23 D HA -0.156 4.484 4.640 0.000 0.000 0.207 23 D C -0.491 175.826 176.300 0.028 0.000 1.100 23 D CA 0.690 54.713 54.000 0.038 0.000 0.995 23 D CB -1.116 39.694 40.800 0.017 0.000 1.108 23 D HN 0.165 nan 8.370 nan 0.000 0.421 24 V N 2.026 121.982 119.914 0.070 0.000 2.409 24 V HA 0.359 4.479 4.120 0.000 0.000 0.291 24 V C -1.853 174.222 176.094 -0.032 0.000 1.020 24 V CA -1.319 61.001 62.300 0.032 0.000 0.848 24 V CB 1.993 33.856 31.823 0.067 0.000 0.990 24 V HN -0.125 nan 8.190 nan 0.000 0.430 25 P HA 0.134 nan 4.420 nan 0.000 0.271 25 P C 0.548 177.724 177.300 -0.207 0.000 1.216 25 P CA -0.068 62.906 63.100 -0.211 0.000 0.776 25 P CB 1.405 33.017 31.700 -0.147 0.000 0.881 26 A N 3.344 125.959 122.820 -0.343 0.000 1.969 26 A HA -0.049 4.272 4.320 0.000 0.000 0.218 26 A C 0.708 178.384 177.584 0.153 0.000 1.169 26 A CA 1.131 53.125 52.037 -0.072 0.000 0.635 26 A CB -0.690 18.302 19.000 -0.014 0.000 0.810 26 A HN 0.603 nan 8.150 nan 0.000 0.445 27 F N -0.681 119.246 119.950 -0.039 0.000 2.561 27 F HA 0.581 5.108 4.527 0.000 0.000 0.313 27 F C -0.819 174.955 175.800 -0.043 0.000 1.126 27 F CA -0.728 57.272 58.000 0.000 0.000 0.918 27 F CB 1.462 40.481 39.000 0.032 0.000 1.199 27 F HN 0.132 nan 8.300 nan 0.000 0.444 28 Q N 4.181 123.489 119.800 -0.820 0.000 2.389 28 Q HA 0.849 5.189 4.340 0.000 0.000 0.277 28 Q C -1.619 173.900 176.000 -0.801 0.000 1.082 28 Q CA -1.396 54.063 55.803 -0.574 0.000 0.810 28 Q CB 2.582 31.133 28.738 -0.310 0.000 1.374 28 Q HN 0.826 nan 8.270 nan 0.000 0.422 29 A N 1.678 124.251 122.820 -0.412 0.000 2.475 29 A HA 0.878 5.198 4.320 0.000 0.000 0.301 29 A C -1.659 175.734 177.584 -0.317 0.000 1.059 29 A CA -0.529 51.397 52.037 -0.186 0.000 0.710 29 A CB 1.106 20.178 19.000 0.121 0.000 1.288 29 A HN 0.523 nan 8.150 nan 0.000 0.408 30 L N -1.189 119.862 121.223 -0.286 0.000 2.479 30 L HA 1.051 5.391 4.340 0.000 0.000 0.255 30 L C -0.150 176.493 176.870 -0.378 0.000 1.026 30 L CA -0.479 53.998 54.840 -0.603 0.000 0.842 30 L CB 1.526 43.342 42.059 -0.406 0.000 1.444 30 L HN 1.158 nan 8.230 nan 0.000 0.409 31 G N -0.221 108.233 108.800 -0.575 0.000 2.682 31 G HA2 0.714 4.674 3.960 0.000 0.000 0.300 31 G HA3 0.714 4.674 3.960 0.000 0.000 0.300 31 G C -1.558 172.993 174.900 -0.581 0.000 1.391 31 G CA -0.598 44.205 45.100 -0.495 0.000 0.990 31 G HN 0.708 nan 8.290 nan 0.000 0.501 32 S N -0.047 115.554 115.700 -0.165 0.000 2.548 32 S HA 0.661 5.131 4.470 0.000 0.000 0.286 32 S C -0.778 173.951 174.600 0.216 0.000 1.098 32 S CA -0.559 57.675 58.200 0.057 0.000 0.930 32 S CB 1.762 64.966 63.200 0.007 0.000 1.070 32 S HN 0.508 nan 8.310 nan 0.000 0.480 33 L N 3.212 124.563 121.223 0.213 0.000 2.319 33 L HA 0.459 4.799 4.340 0.000 0.000 0.281 33 L C 0.160 177.180 176.870 0.250 0.000 1.005 33 L CA -0.421 54.515 54.840 0.159 0.000 0.828 33 L CB 0.922 42.992 42.059 0.017 0.000 1.227 33 L HN 0.702 nan 8.230 nan 0.000 0.415 34 N N 1.896 120.732 118.700 0.227 0.000 1.188 34 N HA -0.306 4.434 4.740 0.000 0.000 0.128 34 N C 0.545 176.179 175.510 0.207 0.000 0.759 34 N CA 1.915 55.096 53.050 0.219 0.000 0.905 34 N CB -0.539 38.115 38.487 0.278 0.000 1.156 34 N HN 0.883 nan 8.380 nan 0.000 0.553 35 D N 1.427 121.982 120.400 0.259 0.000 2.328 35 D HA 0.120 4.760 4.640 0.000 0.000 0.226 35 D C 0.281 176.727 176.300 0.244 0.000 1.066 35 D CA 0.431 54.576 54.000 0.242 0.000 0.861 35 D CB -0.306 40.675 40.800 0.302 0.000 0.912 35 D HN 0.453 nan 8.370 nan 0.000 0.521 36 L N 0.394 121.788 121.223 0.285 0.000 2.346 36 L HA 0.355 4.696 4.340 0.000 0.000 0.274 36 L C 0.003 177.001 176.870 0.213 0.000 1.007 36 L CA -1.033 53.984 54.840 0.294 0.000 0.818 36 L CB 2.444 44.800 42.059 0.494 0.000 1.284 36 L HN -0.135 nan 8.230 nan 0.000 0.424 37 Q N 1.894 121.772 119.800 0.129 0.000 2.279 37 Q HA 0.193 4.533 4.340 0.000 0.000 0.256 37 Q C -0.105 175.898 176.000 0.005 0.000 0.937 37 Q CA -0.340 55.448 55.803 -0.026 0.000 0.933 37 Q CB 0.934 29.608 28.738 -0.106 0.000 1.189 37 Q HN 0.620 nan 8.270 nan 0.000 0.417 38 F N 3.547 123.348 119.950 -0.249 0.000 2.720 38 F HA 0.404 4.931 4.527 0.000 0.000 0.301 38 F C -0.601 175.136 175.800 -0.105 0.000 1.103 38 F CA -0.763 57.006 58.000 -0.383 0.000 1.291 38 F CB 0.444 38.630 39.000 -1.356 0.000 1.086 38 F HN 0.372 nan 8.300 nan 0.000 0.592 39 F N 1.560 121.010 119.950 -0.834 0.000 2.773 39 F HA 0.722 5.249 4.527 0.000 0.000 0.314 39 F C -1.393 174.157 175.800 -0.417 0.000 1.160 39 F CA -1.906 55.731 58.000 -0.604 0.000 0.920 39 F CB 1.119 39.774 39.000 -0.575 0.000 1.323 39 F HN 0.083 nan 8.300 nan 0.000 0.457 40 R N 1.945 121.888 120.500 -0.928 0.000 2.734 40 R HA 0.745 5.085 4.340 0.000 0.000 0.271 40 R C -2.539 173.546 176.300 -0.359 0.000 1.021 40 R CA -0.987 54.590 56.100 -0.872 0.000 0.893 40 R CB 2.367 32.390 30.300 -0.461 0.000 1.244 40 R HN 1.072 nan 8.270 nan 0.000 0.464 41 Y N 1.478 121.573 120.300 -0.342 0.000 2.521 41 Y HA 0.435 4.985 4.550 0.000 0.000 0.332 41 Y C -2.210 173.646 175.900 -0.073 0.000 1.121 41 Y CA -0.627 57.443 58.100 -0.050 0.000 1.037 41 Y CB 2.034 40.618 38.460 0.207 0.000 1.330 41 Y HN 1.089 nan 8.280 nan 0.000 0.452 42 N N 0.244 118.554 118.700 -0.649 0.000 2.525 42 N HA 0.331 5.072 4.740 0.000 0.000 0.270 42 N C -0.492 174.690 175.510 -0.546 0.000 1.321 42 N CA -0.310 52.493 53.050 -0.412 0.000 0.797 42 N CB 1.584 39.922 38.487 -0.249 0.000 1.529 42 N HN 0.439 nan 8.380 nan 0.000 0.491 43 S N -1.020 114.590 115.700 -0.151 0.000 2.603 43 S HA -0.105 4.365 4.470 0.000 0.000 0.229 43 S C 1.231 175.750 174.600 -0.136 0.000 0.972 43 S CA 0.580 58.729 58.200 -0.086 0.000 0.935 43 S CB -0.315 62.920 63.200 0.058 0.000 0.769 43 S HN 0.672 nan 8.310 nan 0.000 0.536 44 K N 1.411 121.708 120.400 -0.173 0.000 2.029 44 K HA -0.035 4.286 4.320 0.000 0.000 0.205 44 K C 1.046 177.569 176.600 -0.128 0.000 1.042 44 K CA 1.390 57.600 56.287 -0.128 0.000 0.949 44 K CB -0.117 32.313 32.500 -0.117 0.000 0.740 44 K HN 0.251 nan 8.250 nan 0.000 0.442 45 D N 0.204 120.500 120.400 -0.173 0.000 2.249 45 D HA -0.056 4.584 4.640 0.000 0.000 0.205 45 D C 0.348 176.553 176.300 -0.158 0.000 0.962 45 D CA 0.424 54.339 54.000 -0.142 0.000 0.860 45 D CB 0.085 40.803 40.800 -0.137 0.000 0.955 45 D HN 0.109 nan 8.370 nan 0.000 0.505 46 R N -0.148 120.155 120.500 -0.329 0.000 3.651 46 R HA -0.119 4.221 4.340 0.000 0.000 0.292 46 R C -0.945 175.351 176.300 -0.006 0.000 1.161 46 R CA 0.636 56.564 56.100 -0.287 0.000 0.787 46 R CB -1.074 29.212 30.300 -0.024 0.000 1.249 46 R HN -0.013 nan 8.270 nan 0.000 0.476 47 K N -0.382 119.976 120.400 -0.070 0.000 2.397 47 K HA 0.416 4.736 4.320 0.000 0.000 0.253 47 K C -0.556 176.236 176.600 0.320 0.000 0.932 47 K CA -0.703 55.692 56.287 0.180 0.000 0.795 47 K CB 2.108 34.657 32.500 0.081 0.000 1.159 47 K HN 0.006 nan 8.250 nan 0.000 0.424 48 S N 2.803 118.787 115.700 0.473 0.000 2.474 48 S HA 0.256 4.726 4.470 0.000 0.000 0.276 48 S C -0.301 174.416 174.600 0.194 0.000 1.227 48 S CA -0.584 57.928 58.200 0.520 0.000 1.050 48 S CB 0.462 64.038 63.200 0.627 0.000 0.939 48 S HN 0.293 nan 8.310 nan 0.000 0.490 49 Q N 3.476 123.262 119.800 -0.024 0.000 2.340 49 Q HA 0.429 4.769 4.340 0.000 0.000 0.268 49 Q C -2.597 173.043 176.000 -0.601 0.000 1.031 49 Q CA -2.373 53.230 55.803 -0.334 0.000 0.804 49 Q CB 1.993 30.624 28.738 -0.179 0.000 1.286 49 Q HN 0.354 nan 8.270 nan 0.000 0.448 50 P HA 0.139 nan 4.420 nan 0.000 0.274 50 P C -0.882 176.289 177.300 -0.214 0.000 1.246 50 P CA -0.006 62.706 63.100 -0.647 0.000 0.795 50 P CB 1.011 32.432 31.700 -0.464 0.000 1.006 51 M N -0.388 119.209 119.600 -0.006 0.000 2.631 51 M HA 0.482 4.962 4.480 0.000 0.000 0.288 51 M C 0.767 177.191 176.300 0.206 0.000 1.260 51 M CA -0.154 55.172 55.300 0.044 0.000 0.842 51 M CB 2.191 34.774 32.600 -0.028 0.000 1.743 51 M HN 0.712 nan 8.290 nan 0.000 0.461 52 G N 0.808 109.677 108.800 0.114 0.000 2.596 52 G HA2 -0.296 3.664 3.960 0.000 0.000 0.295 52 G HA3 -0.296 3.664 3.960 0.000 0.000 0.295 52 G C 0.423 175.351 174.900 0.046 0.000 1.240 52 G CA 0.454 45.615 45.100 0.100 0.000 0.985 52 G HN 0.736 nan 8.290 nan 0.000 0.555 53 L N -0.423 120.749 121.223 -0.084 0.000 2.353 53 L HA -0.013 4.327 4.340 0.000 0.000 0.220 53 L C 2.650 179.363 176.870 -0.263 0.000 1.133 53 L CA 1.070 55.754 54.840 -0.260 0.000 0.798 53 L CB -0.278 41.488 42.059 -0.489 0.000 0.922 53 L HN 0.562 nan 8.230 nan 0.000 0.445 54 W N 0.420 121.744 121.300 0.040 0.000 2.699 54 W HA -0.018 4.642 4.660 0.000 0.000 0.249 54 W C 2.281 178.844 176.519 0.074 0.000 1.280 54 W CA 0.395 57.788 57.345 0.079 0.000 1.345 54 W CB -0.283 29.262 29.460 0.143 0.000 1.128 54 W HN 0.220 nan 8.180 nan 0.000 0.642 55 R N 0.207 120.808 120.500 0.167 0.000 2.189 55 R HA -0.119 4.221 4.340 0.000 0.000 0.223 55 R C 1.702 178.053 176.300 0.086 0.000 1.092 55 R CA 0.958 57.115 56.100 0.095 0.000 0.989 55 R CB -0.160 30.161 30.300 0.036 0.000 0.876 55 R HN 0.302 nan 8.270 nan 0.000 0.457 56 Q N -0.172 119.661 119.800 0.054 0.000 2.282 56 Q HA 0.134 4.474 4.340 0.000 0.000 0.206 56 Q C -0.359 175.676 176.000 0.060 0.000 0.878 56 Q CA -0.074 55.750 55.803 0.035 0.000 0.944 56 Q CB 1.202 29.931 28.738 -0.015 0.000 1.100 56 Q HN 0.026 nan 8.270 nan 0.000 0.509 57 V N 1.871 121.849 119.914 0.108 0.000 2.498 57 V HA 0.137 4.258 4.120 0.000 0.000 0.279 57 V C -0.012 176.198 176.094 0.194 0.000 1.048 57 V CA -0.079 62.311 62.300 0.149 0.000 0.967 57 V CB 1.398 33.342 31.823 0.201 0.000 0.988 57 V HN 0.148 nan 8.190 nan 0.000 0.473 58 E N 2.492 122.800 120.200 0.180 0.000 2.199 58 E HA 0.584 4.935 4.350 0.000 0.000 0.269 58 E C 0.790 177.499 176.600 0.182 0.000 0.899 58 E CA 0.006 56.502 56.400 0.161 0.000 0.772 58 E CB 1.779 31.554 29.700 0.125 0.000 1.155 58 E HN 0.932 nan 8.360 nan 0.000 0.408 59 G N 2.325 111.172 108.800 0.078 0.000 2.179 59 G HA2 -0.349 3.611 3.960 0.000 0.000 0.260 59 G HA3 -0.349 3.611 3.960 0.000 0.000 0.260 59 G C 0.723 175.405 174.900 -0.363 0.000 0.977 59 G CA 0.666 45.783 45.100 0.029 0.000 0.641 59 G HN 0.601 nan 8.290 nan 0.000 0.533 60 M N -0.585 118.681 119.600 -0.558 0.000 2.236 60 M HA 0.337 4.817 4.480 0.000 0.000 0.266 60 M C 0.818 176.758 176.300 -0.601 0.000 1.070 60 M CA 1.878 56.588 55.300 -0.982 0.000 1.137 60 M CB 0.230 32.483 32.600 -0.579 0.000 1.378 60 M HN 0.229 nan 8.290 nan 0.000 0.426 61 E N 0.141 119.978 120.200 -0.605 0.000 2.372 61 E HA 0.157 4.507 4.350 0.000 0.000 0.279 61 E C -1.795 174.312 176.600 -0.822 0.000 0.946 61 E CA -0.622 55.312 56.400 -0.777 0.000 0.769 61 E CB 1.372 30.283 29.700 -1.316 0.000 1.230 61 E HN 0.060 nan 8.360 nan 0.000 0.442 62 D N 3.607 123.673 120.400 -0.556 0.000 2.441 62 D HA 0.099 4.739 4.640 0.000 0.000 0.221 62 D C 0.141 176.265 176.300 -0.293 0.000 1.156 62 D CA -0.280 53.525 54.000 -0.326 0.000 0.896 62 D CB 0.020 40.722 40.800 -0.163 0.000 1.028 62 D HN 0.554 nan 8.370 nan 0.000 0.509 63 W N 3.162 124.481 121.300 0.031 0.000 2.364 63 W HA -0.093 4.567 4.660 0.000 0.000 0.281 63 W C 2.185 178.741 176.519 0.061 0.000 1.219 63 W CA 0.134 57.512 57.345 0.054 0.000 1.220 63 W CB 0.180 29.687 29.460 0.080 0.000 1.127 63 W HN 0.321 nan 8.180 nan 0.000 0.556 64 K N -0.132 120.396 120.400 0.212 0.000 2.057 64 K HA -0.203 4.117 4.320 0.000 0.000 0.206 64 K C 1.983 178.646 176.600 0.105 0.000 1.050 64 K CA 1.330 57.709 56.287 0.154 0.000 0.935 64 K CB -0.294 32.270 32.500 0.107 0.000 0.715 64 K HN 0.006 nan 8.250 nan 0.000 0.439 65 Q N 1.489 121.319 119.800 0.050 0.000 2.172 65 Q HA -0.142 4.198 4.340 0.000 0.000 0.200 65 Q C 1.370 177.382 176.000 0.020 0.000 0.964 65 Q CA 1.599 57.412 55.803 0.017 0.000 0.855 65 Q CB -0.156 28.568 28.738 -0.023 0.000 0.918 65 Q HN 0.186 nan 8.270 nan 0.000 0.444 66 D N -1.190 119.229 120.400 0.031 0.000 2.178 66 D HA -0.098 4.543 4.640 0.000 0.000 0.201 66 D C 1.575 177.930 176.300 0.091 0.000 0.980 66 D CA 1.313 55.340 54.000 0.044 0.000 0.842 66 D CB -0.027 40.827 40.800 0.090 0.000 0.948 66 D HN 0.185 nan 8.370 nan 0.000 0.472 67 S N -0.351 115.452 115.700 0.172 0.000 2.383 67 S HA -0.168 4.303 4.470 0.000 0.000 0.229 67 S C 1.843 176.504 174.600 0.100 0.000 1.030 67 S CA 0.832 59.157 58.200 0.207 0.000 1.002 67 S CB -0.201 63.148 63.200 0.249 0.000 0.829 67 S HN 0.346 nan 8.310 nan 0.000 0.467 68 Q N 0.458 120.295 119.800 0.061 0.000 2.119 68 Q HA 0.022 4.363 4.340 0.000 0.000 0.201 68 Q C 2.303 178.283 176.000 -0.033 0.000 0.972 68 Q CA 0.740 56.556 55.803 0.021 0.000 0.847 68 Q CB -0.754 27.994 28.738 0.017 0.000 0.903 68 Q HN 0.460 nan 8.270 nan 0.000 0.433 69 L N 1.350 122.545 121.223 -0.047 0.000 2.017 69 L HA -0.187 4.153 4.340 0.000 0.000 0.208 69 L C 2.095 178.878 176.870 -0.145 0.000 1.073 69 L CA 1.821 56.612 54.840 -0.082 0.000 0.745 69 L CB -0.655 41.362 42.059 -0.071 0.000 0.894 69 L HN 0.075 nan 8.230 nan 0.000 0.432 70 Q N 0.185 119.852 119.800 -0.222 0.000 2.181 70 Q HA -0.226 4.114 4.340 0.000 0.000 0.205 70 Q C 2.220 177.907 176.000 -0.521 0.000 0.980 70 Q CA 1.699 57.211 55.803 -0.486 0.000 0.862 70 Q CB -0.370 27.748 28.738 -1.033 0.000 0.905 70 Q HN 0.611 nan 8.270 nan 0.000 0.429 71 K N 0.319 120.554 120.400 -0.275 0.000 2.057 71 K HA -0.043 4.277 4.320 0.000 0.000 0.206 71 K C 2.092 178.599 176.600 -0.154 0.000 1.050 71 K CA 1.142 57.368 56.287 -0.102 0.000 0.935 71 K CB -0.131 32.384 32.500 0.024 0.000 0.715 71 K HN 0.148 nan 8.250 nan 0.000 0.439 72 A N 1.618 124.354 122.820 -0.139 0.000 1.898 72 A HA -0.123 4.197 4.320 0.000 0.000 0.216 72 A C 2.039 179.525 177.584 -0.163 0.000 1.181 72 A CA 1.045 53.008 52.037 -0.124 0.000 0.620 72 A CB -0.232 18.709 19.000 -0.097 0.000 0.819 72 A HN 0.101 nan 8.150 nan 0.000 0.442 73 R N -0.181 120.201 120.500 -0.198 0.000 2.073 73 R HA -0.157 4.184 4.340 0.000 0.000 0.234 73 R C 2.150 178.244 176.300 -0.343 0.000 1.134 73 R CA 1.542 57.536 56.100 -0.178 0.000 0.952 73 R CB -0.799 29.442 30.300 -0.099 0.000 0.850 73 R HN 0.851 nan 8.270 nan 0.000 0.433 74 E N 0.933 120.728 120.200 -0.674 0.000 2.058 74 E HA -0.213 4.137 4.350 0.000 0.000 0.194 74 E C 1.141 177.457 176.600 -0.473 0.000 0.997 74 E CA 1.596 57.311 56.400 -1.143 0.000 0.801 74 E CB 0.034 29.138 29.700 -0.993 0.000 0.746 74 E HN 0.178 nan 8.360 nan 0.000 0.450 75 D N 0.462 120.707 120.400 -0.259 0.000 2.104 75 D HA -0.163 4.478 4.640 0.000 0.000 0.194 75 D C 2.079 178.344 176.300 -0.059 0.000 0.994 75 D CA 1.157 55.085 54.000 -0.119 0.000 0.830 75 D CB -0.220 40.529 40.800 -0.086 0.000 0.959 75 D HN 0.335 nan 8.370 nan 0.000 0.452 76 I N -0.181 120.358 120.570 -0.053 0.000 2.252 76 I HA -0.216 3.954 4.170 0.000 0.000 0.245 76 I C 2.218 178.388 176.117 0.088 0.000 1.102 76 I CA 0.454 61.751 61.300 -0.005 0.000 1.385 76 I CB -0.170 37.800 38.000 -0.049 0.000 1.064 76 I HN -0.101 nan 8.210 nan 0.000 0.414 77 F N 1.338 121.276 119.950 -0.019 0.000 2.095 77 F HA -0.280 4.247 4.527 0.000 0.000 0.298 77 F C 2.527 178.398 175.800 0.119 0.000 1.104 77 F CA 1.722 59.805 58.000 0.138 0.000 1.232 77 F CB -0.067 39.077 39.000 0.241 0.000 0.987 77 F HN -0.061 nan 8.300 nan 0.000 0.475 78 M N -0.188 119.553 119.600 0.235 0.000 2.296 78 M HA -0.160 4.320 4.480 0.000 0.000 0.265 78 M C 2.108 178.438 176.300 0.050 0.000 1.064 78 M CA 1.273 56.671 55.300 0.164 0.000 1.109 78 M CB -1.400 31.288 32.600 0.147 0.000 1.396 78 M HN 0.332 nan 8.290 nan 0.000 0.430 79 E N 0.053 120.266 120.200 0.021 0.000 2.106 79 E HA -0.133 4.217 4.350 0.000 0.000 0.192 79 E C 1.624 178.196 176.600 -0.047 0.000 0.984 79 E CA 1.470 57.866 56.400 -0.006 0.000 0.806 79 E CB 0.263 29.960 29.700 -0.004 0.000 0.750 79 E HN 0.413 nan 8.360 nan 0.000 0.458 80 T N 1.768 116.280 114.554 -0.071 0.000 2.708 80 T HA -0.187 4.164 4.350 0.000 0.000 0.266 80 T C 1.790 176.346 174.700 -0.240 0.000 1.037 80 T CA 1.207 63.208 62.100 -0.165 0.000 1.146 80 T CB -0.295 68.463 68.868 -0.182 0.000 0.865 80 T HN 0.123 nan 8.240 nan 0.000 0.435 81 L N 1.534 122.631 121.223 -0.211 0.000 2.017 81 L HA 0.014 4.354 4.340 0.000 0.000 0.208 81 L C 2.332 179.165 176.870 -0.061 0.000 1.073 81 L CA 1.886 56.645 54.840 -0.136 0.000 0.745 81 L CB -0.657 41.402 42.059 -0.000 0.000 0.894 81 L HN 0.085 nan 8.230 nan 0.000 0.432 82 K N -0.702 119.685 120.400 -0.021 0.000 2.063 82 K HA -0.225 4.095 4.320 0.000 0.000 0.208 82 K C 1.730 178.308 176.600 -0.035 0.000 1.048 82 K CA 1.926 58.214 56.287 0.003 0.000 0.928 82 K CB -0.205 32.303 32.500 0.014 0.000 0.713 82 K HN 0.423 nan 8.250 nan 0.000 0.442 83 D N 0.652 121.003 120.400 -0.081 0.000 2.144 83 D HA -0.145 4.495 4.640 0.000 0.000 0.199 83 D C 1.938 178.167 176.300 -0.118 0.000 0.984 83 D CA 1.084 55.024 54.000 -0.099 0.000 0.834 83 D CB -0.132 40.584 40.800 -0.139 0.000 0.955 83 D HN 0.323 nan 8.370 nan 0.000 0.465 84 I N 0.379 120.828 120.570 -0.201 0.000 2.163 84 I HA -0.215 3.956 4.170 0.000 0.000 0.240 84 I C 2.445 178.510 176.117 -0.086 0.000 1.081 84 I CA 0.585 61.725 61.300 -0.267 0.000 1.353 84 I CB -0.257 37.338 38.000 -0.674 0.000 1.054 84 I HN -0.129 nan 8.210 nan 0.000 0.407 85 V N 0.633 120.514 119.914 -0.054 0.000 2.392 85 V HA -0.292 3.828 4.120 0.000 0.000 0.249 85 V C 2.436 178.557 176.094 0.044 0.000 1.059 85 V CA 1.941 64.256 62.300 0.026 0.000 1.051 85 V CB -0.630 31.239 31.823 0.077 0.000 0.658 85 V HN 0.378 nan 8.190 nan 0.000 0.455 86 E N -0.832 119.376 120.200 0.013 0.000 2.077 86 E HA -0.226 4.124 4.350 0.000 0.000 0.193 86 E C 2.000 178.577 176.600 -0.038 0.000 0.989 86 E CA 1.379 57.777 56.400 -0.004 0.000 0.800 86 E CB -0.396 29.296 29.700 -0.013 0.000 0.746 86 E HN 0.743 nan 8.360 nan 0.000 0.452 87 Y N -0.820 119.372 120.300 -0.179 0.000 2.224 87 Y HA -0.240 4.311 4.550 0.000 0.000 0.289 87 Y C 1.205 176.891 175.900 -0.356 0.000 1.146 87 Y CA 1.590 59.507 58.100 -0.304 0.000 1.182 87 Y CB -0.115 38.073 38.460 -0.453 0.000 0.983 87 Y HN 0.134 nan 8.280 nan 0.000 0.524 88 Y N 0.603 120.884 120.300 -0.032 0.000 2.490 88 Y HA 0.126 4.676 4.550 0.000 0.000 0.281 88 Y C 0.529 176.379 175.900 -0.084 0.000 1.174 88 Y CA 0.150 58.207 58.100 -0.072 0.000 1.295 88 Y CB -0.078 38.401 38.460 0.032 0.000 1.062 88 Y HN -0.072 nan 8.280 nan 0.000 0.522 89 K N 1.145 121.549 120.400 0.006 0.000 3.257 89 K HA -0.258 4.062 4.320 0.000 0.000 0.270 89 K C -0.716 175.925 176.600 0.068 0.000 0.984 89 K CA 1.044 57.336 56.287 0.009 0.000 0.739 89 K CB -1.161 31.321 32.500 -0.029 0.000 1.351 89 K HN 0.275 nan 8.250 nan 0.000 0.463 90 D N -0.352 120.110 120.400 0.103 0.000 2.952 90 D HA 0.092 4.732 4.640 0.000 0.000 0.373 90 D C 0.863 177.285 176.300 0.203 0.000 1.360 90 D CA 0.353 54.447 54.000 0.157 0.000 0.788 90 D CB 0.324 41.251 40.800 0.212 0.000 1.192 90 D HN 0.147 nan 8.370 nan 0.000 0.462 91 S N -1.790 113.993 115.700 0.138 0.000 2.500 91 S HA -0.170 4.301 4.470 0.000 0.000 0.239 91 S C 1.805 176.481 174.600 0.127 0.000 0.989 91 S CA 1.327 59.612 58.200 0.141 0.000 0.951 91 S CB -0.641 62.612 63.200 0.089 0.000 0.759 91 S HN 0.330 nan 8.310 nan 0.000 0.523 92 T N -1.651 112.968 114.554 0.109 0.000 3.113 92 T HA 0.341 4.691 4.350 0.000 0.000 0.256 92 T C 0.966 175.704 174.700 0.062 0.000 1.131 92 T CA 0.241 62.383 62.100 0.070 0.000 1.074 92 T CB -0.386 68.512 68.868 0.051 0.000 0.944 92 T HN 0.439 nan 8.240 nan 0.000 0.516 93 G N 0.509 109.378 108.800 0.116 0.000 2.528 93 G HA2 0.477 4.438 3.960 0.000 0.000 0.289 93 G HA3 0.477 4.438 3.960 0.000 0.000 0.289 93 G C -0.949 173.873 174.900 -0.130 0.000 1.192 93 G CA -0.704 44.395 45.100 -0.003 0.000 0.921 93 G HN 0.275 nan 8.290 nan 0.000 0.512 94 S N -0.262 115.224 115.700 -0.356 0.000 2.438 94 S HA 0.517 4.987 4.470 0.000 0.000 0.316 94 S C -0.579 173.712 174.600 -0.514 0.000 1.084 94 S CA -0.780 57.267 58.200 -0.254 0.000 1.107 94 S CB -0.064 63.049 63.200 -0.144 0.000 0.981 94 S HN 0.554 nan 8.310 nan 0.000 0.466 95 H N 1.720 120.820 119.070 0.049 0.000 2.797 95 H HA 0.710 5.266 4.556 0.000 0.000 0.362 95 H C -0.839 174.514 175.328 0.041 0.000 1.183 95 H CA -0.709 55.340 56.048 0.002 0.000 1.197 95 H CB 1.806 31.617 29.762 0.082 0.000 1.835 95 H HN 0.450 nan 8.280 nan 0.000 0.567 96 V N 1.961 121.935 119.914 0.100 0.000 2.888 96 V HA 0.425 4.545 4.120 0.000 0.000 0.309 96 V C -1.627 174.598 176.094 0.218 0.000 1.114 96 V CA -0.702 61.693 62.300 0.159 0.000 0.940 96 V CB 2.547 34.433 31.823 0.104 0.000 1.021 96 V HN 0.472 nan 8.190 nan 0.000 0.426 97 L N 5.227 126.651 121.223 0.336 0.000 2.385 97 L HA 0.714 5.054 4.340 0.000 0.000 0.273 97 L C -0.616 176.633 176.870 0.632 0.000 0.990 97 L CA 0.238 55.310 54.840 0.386 0.000 0.821 97 L CB 2.048 44.164 42.059 0.095 0.000 1.279 97 L HN 0.820 nan 8.230 nan 0.000 0.412 98 Q N 2.686 122.888 119.800 0.670 0.000 2.375 98 Q HA 0.811 5.152 4.340 0.000 0.000 0.271 98 Q C -0.807 175.681 176.000 0.813 0.000 1.074 98 Q CA -0.814 55.399 55.803 0.684 0.000 0.808 98 Q CB 2.428 31.404 28.738 0.396 0.000 1.327 98 Q HN 0.894 nan 8.270 nan 0.000 0.441 99 G N 1.263 110.490 108.800 0.711 0.000 2.591 99 G HA2 0.677 4.637 3.960 0.000 0.000 0.306 99 G HA3 0.677 4.637 3.960 0.000 0.000 0.306 99 G C -1.612 173.507 174.900 0.365 0.000 1.334 99 G CA -0.527 44.825 45.100 0.421 0.000 0.981 99 G HN 0.442 nan 8.290 nan 0.000 0.491 100 R N 0.924 121.665 120.500 0.401 0.000 2.575 100 R HA 0.742 5.082 4.340 0.000 0.000 0.293 100 R C -1.511 175.133 176.300 0.573 0.000 0.983 100 R CA -0.807 55.533 56.100 0.401 0.000 0.887 100 R CB 1.353 31.914 30.300 0.436 0.000 1.184 100 R HN 0.626 nan 8.270 nan 0.000 0.445 101 F N 0.634 120.726 119.950 0.237 0.000 2.668 101 F HA 0.887 5.414 4.527 0.000 0.000 0.309 101 F C -0.449 175.221 175.800 -0.217 0.000 1.117 101 F CA -0.357 57.599 58.000 -0.074 0.000 0.951 101 F CB 1.685 40.329 39.000 -0.595 0.000 1.323 101 F HN 0.776 nan 8.300 nan 0.000 0.451 102 G N -0.531 107.833 108.800 -0.726 0.000 2.333 102 G HA2 0.520 4.480 3.960 0.000 0.000 0.288 102 G HA3 0.520 4.480 3.960 0.000 0.000 0.288 102 G C -1.629 172.804 174.900 -0.779 0.000 1.286 102 G CA -0.266 44.482 45.100 -0.587 0.000 0.865 102 G HN 2.030 nan 8.290 nan 0.000 0.506 103 C N -1.373 117.745 119.300 -0.303 0.000 3.336 103 C HA 1.007 5.467 4.460 0.000 0.000 0.339 103 C C -0.971 174.055 174.990 0.061 0.000 1.468 103 C CA -0.264 58.675 59.018 -0.131 0.000 1.287 103 C CB 1.201 28.857 27.740 -0.140 0.000 1.682 103 C HN 1.450 nan 8.230 nan 0.000 0.451 104 E N 0.957 121.213 120.200 0.094 0.000 2.390 104 E HA 0.809 5.159 4.350 0.000 0.000 0.277 104 E C -1.243 175.416 176.600 0.098 0.000 0.939 104 E CA -0.818 55.657 56.400 0.125 0.000 0.769 104 E CB 2.230 32.026 29.700 0.160 0.000 1.251 104 E HN 1.120 nan 8.360 nan 0.000 0.450 105 I N -1.886 118.759 120.570 0.124 0.000 2.934 105 I HA 0.736 4.907 4.170 0.000 0.000 0.306 105 I C -1.154 175.043 176.117 0.133 0.000 1.110 105 I CA -0.896 60.473 61.300 0.115 0.000 1.019 105 I CB 2.395 40.463 38.000 0.113 0.000 1.227 105 I HN 0.777 nan 8.210 nan 0.000 0.434 106 E N 3.513 123.774 120.200 0.102 0.000 2.291 106 E HA 0.359 4.709 4.350 0.000 0.000 0.276 106 E C -0.995 175.651 176.600 0.078 0.000 0.896 106 E CA -0.598 55.849 56.400 0.079 0.000 0.774 106 E CB 1.481 31.207 29.700 0.045 0.000 1.227 106 E HN 0.889 nan 8.360 nan 0.000 0.413 107 N N 4.464 123.217 118.700 0.088 0.000 2.740 107 N HA -0.293 4.448 4.740 0.000 0.000 0.248 107 N C -0.006 175.547 175.510 0.072 0.000 1.062 107 N CA 0.756 53.850 53.050 0.074 0.000 0.704 107 N CB -0.931 37.584 38.487 0.046 0.000 0.968 107 N HN 0.854 nan 8.380 nan 0.000 0.547 108 N N -0.811 117.947 118.700 0.097 0.000 2.815 108 N HA -0.248 4.492 4.740 0.000 0.000 0.247 108 N C -1.194 174.344 175.510 0.046 0.000 1.030 108 N CA 1.244 54.334 53.050 0.067 0.000 0.881 108 N CB -0.209 38.305 38.487 0.045 0.000 1.134 108 N HN 0.371 nan 8.380 nan 0.000 0.582 109 R N 0.917 121.448 120.500 0.050 0.000 2.445 109 R HA 0.290 4.630 4.340 0.000 0.000 0.308 109 R C -0.197 176.127 176.300 0.041 0.000 0.961 109 R CA -0.489 55.633 56.100 0.036 0.000 0.862 109 R CB 1.554 31.873 30.300 0.032 0.000 1.144 109 R HN 0.039 nan 8.270 nan 0.000 0.447 110 S N 1.270 116.987 115.700 0.028 0.000 2.575 110 S HA -0.048 4.422 4.470 0.000 0.000 0.295 110 S C 1.024 175.650 174.600 0.043 0.000 1.267 110 S CA 0.309 58.527 58.200 0.029 0.000 1.074 110 S CB 0.293 63.501 63.200 0.013 0.000 0.829 110 S HN 0.699 nan 8.310 nan 0.000 0.497 111 S N 1.346 117.080 115.700 0.058 0.000 2.733 111 S HA 0.549 5.019 4.470 0.000 0.000 0.247 111 S C 0.389 175.040 174.600 0.085 0.000 1.043 111 S CA -0.070 58.169 58.200 0.064 0.000 1.066 111 S CB 0.723 63.961 63.200 0.064 0.000 1.045 111 S HN 0.999 nan 8.310 nan 0.000 0.586 112 G N -0.063 108.796 108.800 0.099 0.000 2.442 112 G HA2 0.649 4.609 3.960 0.000 0.000 0.296 112 G HA3 0.649 4.609 3.960 0.000 0.000 0.296 112 G C -1.560 173.432 174.900 0.154 0.000 1.564 112 G CA -0.040 45.149 45.100 0.149 0.000 0.828 112 G HN 1.003 nan 8.290 nan 0.000 0.571 113 A N -0.073 122.868 122.820 0.203 0.000 2.604 113 A HA 1.035 5.355 4.320 0.000 0.000 0.295 113 A C -1.244 176.491 177.584 0.251 0.000 1.067 113 A CA -0.483 51.604 52.037 0.083 0.000 0.683 113 A CB 1.257 20.285 19.000 0.048 0.000 1.281 113 A HN 2.246 nan 8.150 nan 0.000 0.407 114 F N -2.072 118.038 119.950 0.267 0.000 2.693 114 F HA 0.888 5.416 4.527 0.000 0.000 0.309 114 F C -1.603 174.501 175.800 0.506 0.000 1.129 114 F CA -1.178 57.023 58.000 0.336 0.000 0.948 114 F CB 1.302 40.461 39.000 0.264 0.000 1.315 114 F HN 0.754 nan 8.300 nan 0.000 0.447 115 W N 3.584 125.165 121.300 0.469 0.000 3.261 115 W HA 0.528 5.188 4.660 0.000 0.000 0.321 115 W C -2.115 174.699 176.519 0.492 0.000 1.076 115 W CA -1.280 56.331 57.345 0.444 0.000 1.261 115 W CB 1.849 31.506 29.460 0.327 0.000 1.166 115 W HN 0.912 nan 8.180 nan 0.000 0.395 116 K N 4.241 125.086 120.400 0.742 0.000 2.527 116 K HA 0.608 4.928 4.320 0.000 0.000 0.260 116 K C -1.884 174.867 176.600 0.251 0.000 0.937 116 K CA -0.465 56.128 56.287 0.511 0.000 0.826 116 K CB 2.239 34.938 32.500 0.330 0.000 1.359 116 K HN 0.157 nan 8.250 nan 0.000 0.434 117 Y N 1.032 121.524 120.300 0.320 0.000 2.524 117 Y HA 0.493 5.043 4.550 0.000 0.000 0.344 117 Y C -1.019 174.911 175.900 0.050 0.000 1.012 117 Y CA -0.531 57.784 58.100 0.359 0.000 1.068 117 Y CB 1.638 40.388 38.460 0.484 0.000 1.249 117 Y HN 0.382 nan 8.280 nan 0.000 0.468 118 Y N 0.916 121.557 120.300 0.568 0.000 2.442 118 Y HA 0.411 4.962 4.550 0.000 0.000 0.344 118 Y C -1.319 174.820 175.900 0.400 0.000 0.976 118 Y CA -1.428 56.938 58.100 0.444 0.000 1.040 118 Y CB 1.576 40.221 38.460 0.309 0.000 1.228 118 Y HN 0.515 nan 8.280 nan 0.000 0.451 119 Y N 3.434 123.942 120.300 0.347 0.000 2.328 119 Y HA 0.416 4.966 4.550 0.000 0.000 0.336 119 Y C -0.122 175.895 175.900 0.194 0.000 0.960 119 Y CA -1.584 56.620 58.100 0.172 0.000 1.134 119 Y CB 0.957 39.433 38.460 0.028 0.000 1.166 119 Y HN 0.784 nan 8.280 nan 0.000 0.464 120 D N 4.569 124.761 120.400 -0.348 0.000 2.751 120 D HA -0.198 4.442 4.640 0.000 0.000 0.233 120 D C 1.252 177.531 176.300 -0.035 0.000 1.149 120 D CA 1.979 55.821 54.000 -0.263 0.000 0.682 120 D CB -1.180 39.356 40.800 -0.440 0.000 1.068 120 D HN 1.258 nan 8.370 nan 0.000 0.429 121 G N -1.480 107.369 108.800 0.082 0.000 2.234 121 G HA2 -0.392 3.568 3.960 0.000 0.000 0.260 121 G HA3 -0.392 3.568 3.960 0.000 0.000 0.260 121 G C 0.378 175.406 174.900 0.213 0.000 0.987 121 G CA 0.869 46.041 45.100 0.119 0.000 0.625 121 G HN 0.472 nan 8.290 nan 0.000 0.532 122 K N 1.424 121.975 120.400 0.251 0.000 2.110 122 K HA 0.554 4.874 4.320 0.000 0.000 0.263 122 K C -0.226 176.603 176.600 0.381 0.000 0.975 122 K CA -0.798 55.655 56.287 0.276 0.000 0.895 122 K CB 0.792 33.425 32.500 0.222 0.000 1.060 122 K HN 0.101 nan 8.250 nan 0.000 0.448 123 D N 1.304 121.873 120.400 0.281 0.000 2.533 123 D HA -0.100 4.541 4.640 0.000 0.000 0.236 123 D C 0.015 176.546 176.300 0.386 0.000 1.137 123 D CA 0.570 54.681 54.000 0.185 0.000 0.867 123 D CB 0.253 40.967 40.800 -0.143 0.000 1.170 123 D HN 0.496 nan 8.370 nan 0.000 0.474 124 Y N 2.642 123.125 120.300 0.304 0.000 2.569 124 Y HA 0.406 4.957 4.550 0.000 0.000 0.278 124 Y C 0.181 176.233 175.900 0.254 0.000 1.130 124 Y CA 0.092 58.365 58.100 0.290 0.000 1.280 124 Y CB 0.721 39.326 38.460 0.241 0.000 1.379 124 Y HN 0.430 nan 8.280 nan 0.000 0.508 125 I N 0.965 121.716 120.570 0.302 0.000 2.842 125 I HA 0.257 4.427 4.170 0.000 0.000 0.297 125 I C -1.977 174.437 176.117 0.496 0.000 1.380 125 I CA -0.629 60.722 61.300 0.085 0.000 1.018 125 I CB 2.123 40.051 38.000 -0.119 0.000 1.311 125 I HN 0.361 nan 8.210 nan 0.000 0.439 126 E N 5.186 125.640 120.200 0.423 0.000 2.408 126 E HA 0.375 4.725 4.350 0.000 0.000 0.275 126 E C -1.962 174.811 176.600 0.289 0.000 0.935 126 E CA -0.745 55.980 56.400 0.541 0.000 0.775 126 E CB 2.571 32.565 29.700 0.491 0.000 1.277 126 E HN 0.343 nan 8.360 nan 0.000 0.455 127 F N 2.471 122.278 119.950 -0.238 0.000 2.408 127 F HA 0.377 4.904 4.527 0.001 0.000 0.344 127 F C -0.417 175.210 175.800 -0.289 0.000 1.112 127 F CA -0.867 56.651 58.000 -0.803 0.000 1.096 127 F CB 1.311 39.466 39.000 -1.409 0.000 1.129 127 F HN 0.508 nan 8.300 nan 0.000 0.486 128 N N 6.040 124.191 118.700 -0.916 0.000 2.558 128 N HA 0.101 4.841 4.740 0.000 0.000 0.242 128 N C 0.482 175.433 175.510 -0.931 0.000 0.979 128 N CA -0.304 52.396 53.050 -0.584 0.000 0.931 128 N CB 1.042 39.322 38.487 -0.344 0.000 1.122 128 N HN 0.852 nan 8.380 nan 0.000 0.508 129 K N 1.924 121.966 120.400 -0.596 0.000 2.439 129 K HA -0.068 4.252 4.320 0.000 0.000 0.197 129 K C 1.035 177.520 176.600 -0.191 0.000 1.041 129 K CA 0.855 56.928 56.287 -0.356 0.000 0.970 129 K CB 0.309 32.876 32.500 0.112 0.000 0.773 129 K HN 0.496 nan 8.250 nan 0.000 0.479 130 E N 1.369 121.462 120.200 -0.178 0.000 2.216 130 E HA -0.073 4.277 4.350 0.000 0.000 0.192 130 E C 1.773 178.304 176.600 -0.116 0.000 0.988 130 E CA 0.424 56.763 56.400 -0.101 0.000 0.834 130 E CB 0.004 29.662 29.700 -0.070 0.000 0.772 130 E HN 0.419 nan 8.360 nan 0.000 0.479 131 I N 1.645 122.101 120.570 -0.190 0.000 2.133 131 I HA -0.063 4.108 4.170 0.000 0.000 0.238 131 I C -0.993 175.063 176.117 -0.102 0.000 1.074 131 I CA 0.291 61.502 61.300 -0.149 0.000 1.342 131 I CB -0.986 36.902 38.000 -0.186 0.000 1.053 131 I HN 0.165 nan 8.210 nan 0.000 0.404 132 P HA 0.572 nan 4.420 nan 0.000 0.296 132 P C -1.207 175.936 177.300 -0.263 0.000 1.301 132 P CA -0.101 62.841 63.100 -0.265 0.000 0.862 132 P CB 2.452 34.129 31.700 -0.038 0.000 1.046 133 A N 1.644 124.106 122.820 -0.596 0.000 2.549 133 A HA 0.495 4.816 4.320 0.000 0.000 0.291 133 A C -1.980 175.349 177.584 -0.425 0.000 1.034 133 A CA -0.879 51.006 52.037 -0.253 0.000 0.655 133 A CB 0.214 19.154 19.000 -0.100 0.000 1.299 133 A HN 0.429 nan 8.150 nan 0.000 0.427 134 W N 0.283 121.620 121.300 0.062 0.000 2.237 134 W HA 0.524 5.184 4.660 0.000 0.000 0.335 134 W C -0.094 176.339 176.519 -0.143 0.000 1.230 134 W CA 0.037 57.411 57.345 0.049 0.000 1.253 134 W CB 1.426 30.950 29.460 0.105 0.000 1.129 134 W HN 0.427 nan 8.180 nan 0.000 0.590 135 V N 5.011 124.918 119.914 -0.011 0.000 2.407 135 V HA 0.335 4.455 4.120 0.000 0.000 0.291 135 V C -1.966 173.765 176.094 -0.605 0.000 1.018 135 V CA -2.154 59.968 62.300 -0.297 0.000 0.842 135 V CB 1.410 33.023 31.823 -0.349 0.000 0.996 135 V HN 0.283 nan 8.190 nan 0.000 0.426 136 P HA 0.424 nan 4.420 nan 0.000 0.288 136 P C -0.493 176.414 177.300 -0.655 0.000 1.267 136 P CA -0.218 62.519 63.100 -0.605 0.000 0.815 136 P CB 1.580 33.032 31.700 -0.413 0.000 0.989 137 F N -0.563 119.276 119.950 -0.184 0.000 2.740 137 F HA 0.245 4.772 4.527 0.000 0.000 0.304 137 F C 1.105 176.851 175.800 -0.090 0.000 1.098 137 F CA 0.155 58.101 58.000 -0.090 0.000 1.258 137 F CB 0.287 39.273 39.000 -0.023 0.000 1.061 137 F HN 0.213 nan 8.300 nan 0.000 0.598 138 D N 1.665 122.034 120.400 -0.051 0.000 2.198 138 D HA 0.187 4.827 4.640 0.000 0.000 0.247 138 D C -1.855 174.358 176.300 -0.145 0.000 1.010 138 D CA -2.051 51.943 54.000 -0.010 0.000 0.880 138 D CB 2.733 43.583 40.800 0.083 0.000 1.209 138 D HN -0.171 nan 8.370 nan 0.000 0.451 139 P HA -0.128 nan 4.420 nan 0.000 0.216 139 P C 1.022 178.039 177.300 -0.472 0.000 1.150 139 P CA 1.013 64.009 63.100 -0.173 0.000 0.837 139 P CB 0.098 31.788 31.700 -0.016 0.000 0.786 140 A N 0.379 122.857 122.820 -0.571 0.000 2.067 140 A HA 0.024 4.344 4.320 0.000 0.000 0.219 140 A C 2.379 179.624 177.584 -0.565 0.000 1.158 140 A CA 1.622 53.150 52.037 -0.848 0.000 0.661 140 A CB -1.327 17.323 19.000 -0.583 0.000 0.801 140 A HN 0.230 nan 8.150 nan 0.000 0.452 141 A N -0.658 121.747 122.820 -0.692 0.000 2.121 141 A HA -0.127 4.194 4.320 0.000 0.000 0.218 141 A C 1.978 179.193 177.584 -0.614 0.000 1.154 141 A CA 1.298 52.772 52.037 -0.938 0.000 0.679 141 A CB -0.412 17.793 19.000 -1.325 0.000 0.795 141 A HN 0.673 nan 8.150 nan 0.000 0.458 142 Q N -0.560 118.953 119.800 -0.478 0.000 2.167 142 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 142 Q C 1.734 177.529 176.000 -0.341 0.000 0.970 142 Q CA 1.071 56.663 55.803 -0.351 0.000 0.855 142 Q CB -0.185 28.390 28.738 -0.271 0.000 0.911 142 Q HN 0.597 nan 8.270 nan 0.000 0.438 143 I N 0.309 120.644 120.570 -0.392 0.000 2.233 143 I HA -0.175 3.995 4.170 0.000 0.000 0.243 143 I C 2.139 178.010 176.117 -0.409 0.000 1.093 143 I CA 1.369 62.465 61.300 -0.339 0.000 1.380 143 I CB -1.412 36.389 38.000 -0.332 0.000 1.067 143 I HN 0.174 nan 8.210 nan 0.000 0.413 144 T N 1.118 115.339 114.554 -0.555 0.000 2.684 144 T HA -0.250 4.100 4.350 0.000 0.000 0.267 144 T C 1.955 176.074 174.700 -0.968 0.000 1.036 144 T CA 1.817 63.384 62.100 -0.889 0.000 1.148 144 T CB -0.207 68.039 68.868 -1.036 0.000 0.863 144 T HN 0.305 nan 8.240 nan 0.000 0.436 145 K N 0.636 120.632 120.400 -0.674 0.000 2.032 145 K HA -0.220 4.100 4.320 0.000 0.000 0.209 145 K C 2.496 178.976 176.600 -0.200 0.000 1.048 145 K CA 1.544 57.593 56.287 -0.395 0.000 0.927 145 K CB -0.149 32.211 32.500 -0.233 0.000 0.712 145 K HN 0.119 nan 8.250 nan 0.000 0.441 146 Q N 0.957 120.636 119.800 -0.202 0.000 2.096 146 Q HA -0.144 4.196 4.340 0.000 0.000 0.204 146 Q C 1.691 177.664 176.000 -0.046 0.000 0.982 146 Q CA 2.015 57.758 55.803 -0.100 0.000 0.850 146 Q CB 0.112 28.780 28.738 -0.116 0.000 0.901 146 Q HN 0.293 nan 8.270 nan 0.000 0.422 147 K N -1.381 118.947 120.400 -0.121 0.000 2.057 147 K HA -0.128 4.192 4.320 0.000 0.000 0.206 147 K C 1.521 178.238 176.600 0.195 0.000 1.050 147 K CA 1.135 57.418 56.287 -0.006 0.000 0.935 147 K CB -0.151 32.291 32.500 -0.097 0.000 0.715 147 K HN 0.306 nan 8.250 nan 0.000 0.439 148 W N 1.695 122.901 121.300 -0.157 0.000 2.825 148 W HA -0.001 4.659 4.660 0.000 0.000 0.243 148 W C 0.482 177.100 176.519 0.166 0.000 1.293 148 W CA 0.444 57.681 57.345 -0.179 0.000 1.403 148 W CB -0.140 28.972 29.460 -0.580 0.000 1.134 148 W HN 0.157 nan 8.180 nan 0.000 0.666 149 E N -1.073 119.360 120.200 0.388 0.000 2.734 149 E HA 0.245 4.595 4.350 0.000 0.000 0.211 149 E C 1.729 178.436 176.600 0.179 0.000 0.991 149 E CA 0.025 56.626 56.400 0.335 0.000 1.065 149 E CB 0.502 30.351 29.700 0.249 0.000 1.047 149 E HN -0.018 nan 8.360 nan 0.000 0.470 150 A N 1.084 124.039 122.820 0.226 0.000 2.019 150 A HA -0.107 4.214 4.320 0.000 0.000 0.219 150 A C 0.984 178.472 177.584 -0.159 0.000 1.164 150 A CA 1.200 53.272 52.037 0.058 0.000 0.644 150 A CB 0.177 19.273 19.000 0.160 0.000 0.805 150 A HN 0.037 nan 8.150 nan 0.000 0.449 151 E N -1.918 117.963 120.200 -0.531 0.000 2.266 151 E HA 0.348 4.698 4.350 0.000 0.000 0.268 151 E C -2.217 174.117 176.600 -0.443 0.000 0.879 151 E CA -2.317 53.734 56.400 -0.582 0.000 0.762 151 E CB 1.234 30.405 29.700 -0.882 0.000 1.199 151 E HN -0.105 nan 8.360 nan 0.000 0.422 152 P HA -0.175 nan 4.420 nan 0.000 0.216 152 P C 1.445 178.713 177.300 -0.054 0.000 1.150 152 P CA 1.287 64.332 63.100 -0.091 0.000 0.843 152 P CB 0.152 31.815 31.700 -0.063 0.000 0.787 153 V N -4.824 115.030 119.914 -0.100 0.000 2.913 153 V HA -0.229 3.891 4.120 0.000 0.000 0.260 153 V C 1.877 178.071 176.094 0.166 0.000 1.098 153 V CA 1.448 63.759 62.300 0.020 0.000 1.121 153 V CB -1.918 29.925 31.823 0.033 0.000 0.714 153 V HN 0.002 nan 8.190 nan 0.000 0.487 154 Y N 2.157 122.490 120.300 0.054 0.000 2.145 154 Y HA -0.089 4.461 4.550 0.000 0.000 0.286 154 Y C 2.902 178.850 175.900 0.081 0.000 1.145 154 Y CA 1.532 59.667 58.100 0.058 0.000 1.148 154 Y CB -1.402 37.106 38.460 0.079 0.000 0.981 154 Y HN 0.382 nan 8.280 nan 0.000 0.507 155 V N -1.534 118.557 119.914 0.295 0.000 2.667 155 V HA -0.206 3.915 4.120 0.000 0.000 0.252 155 V C 1.764 177.985 176.094 0.211 0.000 1.065 155 V CA 1.493 63.957 62.300 0.274 0.000 1.083 155 V CB -0.852 31.162 31.823 0.319 0.000 0.692 155 V HN 0.332 nan 8.190 nan 0.000 0.468 156 Q N 0.385 120.283 119.800 0.162 0.000 2.079 156 Q HA -0.081 4.259 4.340 0.000 0.000 0.200 156 Q C 2.512 178.582 176.000 0.117 0.000 0.974 156 Q CA 1.730 57.610 55.803 0.129 0.000 0.840 156 Q CB -0.226 28.567 28.738 0.092 0.000 0.898 156 Q HN 0.605 nan 8.270 nan 0.000 0.430 157 R N 0.292 120.861 120.500 0.114 0.000 2.096 157 R HA -0.095 4.246 4.340 0.000 0.000 0.235 157 R C 2.267 178.627 176.300 0.100 0.000 1.127 157 R CA 1.172 57.332 56.100 0.100 0.000 0.968 157 R CB -0.308 30.048 30.300 0.094 0.000 0.861 157 R HN 0.207 nan 8.270 nan 0.000 0.440 158 A N 1.360 124.181 122.820 0.003 0.000 1.898 158 A HA -0.196 4.125 4.320 0.000 0.000 0.216 158 A C 2.047 179.608 177.584 -0.037 0.000 1.181 158 A CA 1.416 53.351 52.037 -0.170 0.000 0.620 158 A CB -0.350 17.995 19.000 -1.091 0.000 0.819 158 A HN 0.222 nan 8.150 nan 0.000 0.442 159 K N -0.240 120.222 120.400 0.104 0.000 2.057 159 K HA -0.067 4.253 4.320 0.000 0.000 0.207 159 K C 2.079 178.789 176.600 0.182 0.000 1.049 159 K CA 1.215 57.683 56.287 0.302 0.000 0.931 159 K CB -0.314 32.363 32.500 0.295 0.000 0.714 159 K HN 0.346 nan 8.250 nan 0.000 0.440 160 A N 0.301 123.201 122.820 0.134 0.000 1.969 160 A HA -0.173 4.147 4.320 0.000 0.000 0.218 160 A C 1.997 179.615 177.584 0.057 0.000 1.169 160 A CA 1.186 53.272 52.037 0.082 0.000 0.635 160 A CB -0.770 18.273 19.000 0.071 0.000 0.810 160 A HN 0.587 nan 8.150 nan 0.000 0.445 161 Y N 0.606 120.914 120.300 0.014 0.000 2.145 161 Y HA -0.156 4.394 4.550 0.000 0.000 0.286 161 Y C 1.911 177.785 175.900 -0.044 0.000 1.145 161 Y CA 1.929 60.002 58.100 -0.044 0.000 1.148 161 Y CB -0.275 38.131 38.460 -0.091 0.000 0.981 161 Y HN 0.204 nan 8.280 nan 0.000 0.507 162 L N -0.234 120.974 121.223 -0.025 0.000 2.156 162 L HA -0.137 4.203 4.340 0.000 0.000 0.208 162 L C 1.985 178.794 176.870 -0.102 0.000 1.095 162 L CA 1.589 56.380 54.840 -0.082 0.000 0.770 162 L CB -0.392 41.783 42.059 0.193 0.000 0.914 162 L HN 0.330 nan 8.230 nan 0.000 0.439 163 E N -0.765 119.411 120.200 -0.039 0.000 2.307 163 E HA -0.039 4.311 4.350 0.000 0.000 0.195 163 E C 1.404 177.965 176.600 -0.065 0.000 0.975 163 E CA 0.359 56.742 56.400 -0.029 0.000 0.878 163 E CB 0.468 30.182 29.700 0.024 0.000 0.845 163 E HN 0.546 nan 8.360 nan 0.000 0.488 164 E N 0.645 120.789 120.200 -0.093 0.000 2.419 164 E HA 0.035 4.385 4.350 0.000 0.000 0.197 164 E C 1.694 178.203 176.600 -0.153 0.000 0.920 164 E CA -0.008 56.336 56.400 -0.093 0.000 1.085 164 E CB 0.189 29.860 29.700 -0.050 0.000 1.084 164 E HN 0.041 nan 8.360 nan 0.000 0.490 165 E N 0.961 121.040 120.200 -0.202 0.000 2.028 165 E HA -0.168 4.182 4.350 0.000 0.000 0.191 165 E C 2.171 178.553 176.600 -0.363 0.000 0.988 165 E CA 1.157 57.410 56.400 -0.244 0.000 0.799 165 E CB -0.204 29.389 29.700 -0.178 0.000 0.755 165 E HN 0.158 nan 8.360 nan 0.000 0.447 166 C N 1.256 120.178 119.300 -0.629 0.000 2.413 166 C HA -0.058 4.403 4.460 0.000 0.000 0.277 166 C C -0.476 174.333 174.990 -0.302 0.000 1.228 166 C CA 1.012 59.702 59.018 -0.547 0.000 1.731 166 C CB -1.109 26.189 27.740 -0.736 0.000 2.042 166 C HN 0.343 nan 8.230 nan 0.000 0.468 167 P HA -0.022 nan 4.420 nan 0.000 0.220 167 P C 1.342 178.548 177.300 -0.157 0.000 1.148 167 P CA 2.402 65.409 63.100 -0.156 0.000 0.803 167 P CB -0.241 31.396 31.700 -0.106 0.000 0.782 168 A N -0.128 122.588 122.820 -0.173 0.000 1.930 168 A HA -0.107 4.213 4.320 0.000 0.000 0.217 168 A C 2.308 179.761 177.584 -0.218 0.000 1.175 168 A CA 2.094 54.037 52.037 -0.156 0.000 0.627 168 A CB -1.800 17.119 19.000 -0.135 0.000 0.815 168 A HN 0.157 nan 8.150 nan 0.000 0.443 169 T N 0.173 114.548 114.554 -0.298 0.000 2.777 169 T HA -0.118 4.233 4.350 0.000 0.000 0.266 169 T C 1.839 176.170 174.700 -0.615 0.000 1.040 169 T CA 1.473 63.272 62.100 -0.502 0.000 1.141 169 T CB -0.348 68.225 68.868 -0.491 0.000 0.868 169 T HN 0.326 nan 8.240 nan 0.000 0.444 170 L N 1.476 122.478 121.223 -0.369 0.000 2.046 170 L HA -0.007 4.333 4.340 0.000 0.000 0.208 170 L C 2.399 179.174 176.870 -0.159 0.000 1.077 170 L CA 1.706 56.404 54.840 -0.236 0.000 0.747 170 L CB -0.546 41.445 42.059 -0.112 0.000 0.896 170 L HN 0.064 nan 8.230 nan 0.000 0.432 171 R N -0.376 120.039 120.500 -0.141 0.000 2.081 171 R HA -0.202 4.138 4.340 0.000 0.000 0.235 171 R C 2.381 178.650 176.300 -0.051 0.000 1.131 171 R CA 1.746 57.790 56.100 -0.093 0.000 0.960 171 R CB -0.395 29.859 30.300 -0.076 0.000 0.856 171 R HN 0.423 nan 8.270 nan 0.000 0.436 172 K N 0.065 120.419 120.400 -0.077 0.000 2.002 172 K HA -0.183 4.137 4.320 0.000 0.000 0.209 172 K C 1.872 178.591 176.600 0.199 0.000 1.048 172 K CA 1.448 57.753 56.287 0.031 0.000 0.930 172 K CB -0.127 32.331 32.500 -0.070 0.000 0.714 172 K HN 0.083 nan 8.250 nan 0.000 0.438 173 Y N 1.373 121.629 120.300 -0.072 0.000 2.207 173 Y HA -0.175 4.375 4.550 0.000 0.000 0.287 173 Y C 2.137 178.057 175.900 0.032 0.000 1.156 173 Y CA 0.739 58.788 58.100 -0.084 0.000 1.182 173 Y CB -0.688 37.607 38.460 -0.275 0.000 0.979 173 Y HN 0.077 nan 8.280 nan 0.000 0.521 174 L N -0.373 120.922 121.223 0.119 0.000 2.131 174 L HA -0.231 4.110 4.340 0.000 0.000 0.210 174 L C 2.342 179.237 176.870 0.042 0.000 1.092 174 L CA 1.296 56.129 54.840 -0.010 0.000 0.759 174 L CB -0.455 41.468 42.059 -0.227 0.000 0.903 174 L HN 0.131 nan 8.230 nan 0.000 0.435 175 K N -0.628 119.835 120.400 0.105 0.000 2.147 175 K HA -0.166 4.154 4.320 0.000 0.000 0.205 175 K C 1.495 178.112 176.600 0.028 0.000 1.049 175 K CA 1.401 57.718 56.287 0.050 0.000 0.936 175 K CB -0.017 32.512 32.500 0.048 0.000 0.722 175 K HN 0.248 nan 8.250 nan 0.000 0.446 176 Y N -0.684 119.645 120.300 0.048 0.000 2.457 176 Y HA 0.129 4.679 4.550 0.000 0.000 0.263 176 Y C 1.191 177.132 175.900 0.068 0.000 1.164 176 Y CA 0.021 58.156 58.100 0.057 0.000 1.274 176 Y CB 0.855 39.364 38.460 0.082 0.000 1.097 176 Y HN -0.130 nan 8.280 nan 0.000 0.523 177 S N -1.204 114.630 115.700 0.224 0.000 2.650 177 S HA 0.101 4.572 4.470 0.000 0.000 0.240 177 S C 1.538 176.186 174.600 0.080 0.000 1.007 177 S CA -0.331 57.975 58.200 0.177 0.000 0.984 177 S CB 0.272 63.702 63.200 0.383 0.000 0.910 177 S HN 0.285 nan 8.310 nan 0.000 0.509 178 K N 2.394 122.821 120.400 0.046 0.000 2.044 178 K HA -0.033 4.287 4.320 0.000 0.000 0.210 178 K C 1.025 177.641 176.600 0.026 0.000 1.049 178 K CA 1.163 57.472 56.287 0.036 0.000 0.927 178 K CB -0.119 32.388 32.500 0.012 0.000 0.713 178 K HN 0.205 nan 8.250 nan 0.000 0.443 179 N N 0.546 119.236 118.700 -0.017 0.000 2.575 179 N HA -0.023 4.718 4.740 0.000 0.000 0.192 179 N C 1.261 176.709 175.510 -0.104 0.000 1.200 179 N CA 0.821 53.844 53.050 -0.044 0.000 0.897 179 N CB 0.170 38.621 38.487 -0.059 0.000 0.990 179 N HN 0.302 nan 8.380 nan 0.000 0.449 180 I N -0.863 119.633 120.570 -0.124 0.000 3.518 180 I HA 0.023 4.193 4.170 0.000 0.000 0.260 180 I C 1.601 177.642 176.117 -0.126 0.000 1.148 180 I CA 0.173 61.317 61.300 -0.259 0.000 1.440 180 I CB 0.141 37.826 38.000 -0.526 0.000 1.485 180 I HN -0.085 nan 8.210 nan 0.000 0.456 181 L N 0.689 121.972 121.223 0.100 0.000 2.270 181 L HA -0.025 4.315 4.340 0.000 0.000 0.210 181 L C 0.997 178.106 176.870 0.399 0.000 1.104 181 L CA 0.855 55.890 54.840 0.326 0.000 0.804 181 L CB -0.274 42.061 42.059 0.460 0.000 0.937 181 L HN 0.231 nan 8.230 nan 0.000 0.450 182 D N -0.134 120.432 120.400 0.276 0.000 2.340 182 D HA 0.072 4.712 4.640 0.000 0.000 0.217 182 D C 0.603 177.034 176.300 0.219 0.000 1.081 182 D CA 0.013 54.165 54.000 0.253 0.000 0.842 182 D CB 0.189 41.109 40.800 0.199 0.000 0.934 182 D HN 0.162 nan 8.370 nan 0.000 0.511 183 R N 0.840 121.480 120.500 0.233 0.000 2.756 183 R HA 0.118 4.458 4.340 0.000 0.000 0.264 183 R C 0.482 176.961 176.300 0.300 0.000 1.026 183 R CA 0.453 56.685 56.100 0.220 0.000 1.121 183 R CB 0.419 30.819 30.300 0.167 0.000 0.999 183 R HN -0.157 nan 8.270 nan 0.000 0.449 184 Q N 1.937 121.870 119.800 0.222 0.000 2.932 184 Q HA 0.181 4.521 4.340 0.000 0.000 0.248 184 Q C -1.452 174.681 176.000 0.222 0.000 0.982 184 Q CA -0.349 55.587 55.803 0.222 0.000 0.730 184 Q CB 1.458 30.275 28.738 0.131 0.000 1.249 184 Q HN 0.472 nan 8.270 nan 0.000 0.476 185 D N 3.799 124.369 120.400 0.283 0.000 2.359 185 D HA 0.257 4.897 4.640 0.000 0.000 0.230 185 D C -2.141 174.254 176.300 0.158 0.000 1.118 185 D CA -1.423 52.694 54.000 0.195 0.000 0.844 185 D CB 1.441 42.357 40.800 0.195 0.000 1.059 185 D HN 0.151 nan 8.370 nan 0.000 0.493 186 P HA 0.165 nan 4.420 nan 0.000 0.271 186 P C -2.624 174.637 177.300 -0.067 0.000 1.218 186 P CA -1.262 61.837 63.100 -0.002 0.000 0.780 186 P CB 0.333 32.038 31.700 0.007 0.000 0.901 187 P HA 0.150 nan 4.420 nan 0.000 0.284 187 P C -0.418 176.759 177.300 -0.204 0.000 1.253 187 P CA -0.111 62.901 63.100 -0.147 0.000 0.800 187 P CB 0.748 32.246 31.700 -0.335 0.000 0.961 188 S N 0.872 116.344 115.700 -0.380 0.000 2.585 188 S HA 0.501 4.972 4.470 0.000 0.000 0.277 188 S C 0.213 174.636 174.600 -0.294 0.000 1.241 188 S CA -0.588 57.339 58.200 -0.455 0.000 1.041 188 S CB 1.050 63.726 63.200 -0.874 0.000 0.987 188 S HN 0.486 nan 8.310 nan 0.000 0.512 189 V N 0.349 120.246 119.914 -0.028 0.000 2.823 189 V HA 0.947 5.067 4.120 0.000 0.000 0.312 189 V C -1.138 175.093 176.094 0.228 0.000 1.072 189 V CA -0.633 61.742 62.300 0.125 0.000 0.937 189 V CB 1.770 33.593 31.823 -0.000 0.000 1.013 189 V HN 0.553 nan 8.190 nan 0.000 0.430 190 V N 4.143 124.204 119.914 0.245 0.000 2.668 190 V HA 0.523 4.643 4.120 0.000 0.000 0.304 190 V C -0.369 175.816 176.094 0.153 0.000 1.071 190 V CA -0.468 61.945 62.300 0.188 0.000 0.894 190 V CB 1.820 33.742 31.823 0.164 0.000 1.008 190 V HN 0.880 nan 8.190 nan 0.000 0.425 191 V N 3.557 123.574 119.914 0.173 0.000 2.472 191 V HA 0.800 4.920 4.120 0.000 0.000 0.290 191 V C 0.186 176.444 176.094 0.273 0.000 1.037 191 V CA 0.022 62.470 62.300 0.248 0.000 0.908 191 V CB 1.964 33.990 31.823 0.339 0.000 0.985 191 V HN 0.989 nan 8.190 nan 0.000 0.454 192 T N 2.635 117.325 114.554 0.228 0.000 2.868 192 T HA 0.664 5.014 4.350 0.000 0.000 0.306 192 T C -0.873 173.819 174.700 -0.013 0.000 1.224 192 T CA -0.137 62.053 62.100 0.150 0.000 1.012 192 T CB 1.861 70.794 68.868 0.110 0.000 1.221 192 T HN 0.967 nan 8.240 nan 0.000 0.499 193 S N 2.128 117.805 115.700 -0.037 0.000 2.570 193 S HA 0.764 5.234 4.470 0.000 0.000 0.286 193 S C -1.440 173.134 174.600 -0.043 0.000 1.099 193 S CA -0.732 57.348 58.200 -0.201 0.000 0.913 193 S CB 1.939 64.876 63.200 -0.439 0.000 1.085 193 S HN 0.835 nan 8.310 nan 0.000 0.480 194 H N 0.564 119.546 119.070 -0.147 0.000 2.894 194 H HA 0.533 5.089 4.556 0.000 0.000 0.367 194 H C -1.707 173.565 175.328 -0.094 0.000 1.144 194 H CA -0.244 55.752 56.048 -0.086 0.000 1.180 194 H CB 2.330 32.047 29.762 -0.074 0.000 1.758 194 H HN 0.746 nan 8.280 nan 0.000 0.541 195 Q N 2.390 122.242 119.800 0.086 0.000 2.341 195 Q HA 0.594 4.934 4.340 0.000 0.000 0.268 195 Q C -1.424 174.684 176.000 0.180 0.000 1.013 195 Q CA -0.702 55.151 55.803 0.084 0.000 0.798 195 Q CB 1.330 30.062 28.738 -0.011 0.000 1.253 195 Q HN 0.686 nan 8.270 nan 0.000 0.457 196 A N 6.036 128.930 122.820 0.122 0.000 2.362 196 A HA 0.506 4.826 4.320 0.000 0.000 0.276 196 A C -2.115 175.494 177.584 0.042 0.000 1.153 196 A CA -1.417 50.667 52.037 0.078 0.000 0.813 196 A CB -0.128 18.880 19.000 0.013 0.000 1.081 196 A HN 0.731 nan 8.150 nan 0.000 0.507 197 P HA 0.077 nan 4.420 nan 0.000 0.252 197 P C 0.922 178.228 177.300 0.010 0.000 1.183 197 P CA 1.675 64.788 63.100 0.021 0.000 0.973 197 P CB 0.017 31.729 31.700 0.020 0.000 0.990 198 G N 3.016 111.820 108.800 0.006 0.000 2.391 198 G HA2 -0.158 3.802 3.960 0.000 0.000 0.204 198 G HA3 -0.158 3.802 3.960 0.000 0.000 0.204 198 G C -0.020 174.879 174.900 -0.002 0.000 1.012 198 G CA -0.405 44.696 45.100 0.001 0.000 0.651 198 G HN 0.507 nan 8.290 nan 0.000 0.494 199 E N 1.066 121.264 120.200 -0.003 0.000 2.280 199 E HA 0.569 4.919 4.350 0.000 0.000 0.261 199 E C 0.198 176.788 176.600 -0.017 0.000 1.088 199 E CA -0.787 55.606 56.400 -0.011 0.000 0.915 199 E CB 0.989 30.680 29.700 -0.016 0.000 1.141 199 E HN 0.317 nan 8.360 nan 0.000 0.433 200 K N 0.928 121.311 120.400 -0.030 0.000 2.188 200 K HA 0.050 4.370 4.320 0.000 0.000 0.246 200 K C 0.188 176.751 176.600 -0.063 0.000 1.026 200 K CA -0.014 56.245 56.287 -0.046 0.000 0.871 200 K CB 0.321 32.785 32.500 -0.060 0.000 1.042 200 K HN 0.263 nan 8.250 nan 0.000 0.509 201 K N 1.639 121.981 120.400 -0.097 0.000 2.174 201 K HA 0.126 4.446 4.320 0.000 0.000 0.275 201 K C -0.925 175.536 176.600 -0.232 0.000 1.015 201 K CA -0.197 56.007 56.287 -0.138 0.000 0.933 201 K CB 0.711 33.118 32.500 -0.155 0.000 1.025 201 K HN 0.339 nan 8.250 nan 0.000 0.463 202 K N 3.979 124.240 120.400 -0.233 0.000 2.324 202 K HA 0.402 4.722 4.320 0.000 0.000 0.253 202 K C -0.935 175.419 176.600 -0.410 0.000 0.932 202 K CA -0.633 55.475 56.287 -0.299 0.000 0.799 202 K CB 1.700 34.099 32.500 -0.168 0.000 1.154 202 K HN 0.420 nan 8.250 nan 0.000 0.425 203 L N 2.976 123.834 121.223 -0.609 0.000 2.272 203 L HA 0.432 4.772 4.340 0.000 0.000 0.289 203 L C -0.229 176.510 176.870 -0.219 0.000 1.032 203 L CA -0.666 53.749 54.840 -0.708 0.000 0.810 203 L CB 1.168 42.357 42.059 -1.449 0.000 1.205 203 L HN 0.484 nan 8.230 nan 0.000 0.422 204 K N 3.255 123.722 120.400 0.112 0.000 2.235 204 K HA 0.402 4.722 4.320 0.000 0.000 0.266 204 K C -1.257 175.636 176.600 0.487 0.000 0.980 204 K CA -0.476 56.014 56.287 0.338 0.000 0.849 204 K CB 1.746 34.342 32.500 0.160 0.000 1.098 204 K HN 0.677 nan 8.250 nan 0.000 0.445 205 c N 6.665 125.559 118.600 0.490 0.000 2.298 205 c HA 0.593 5.163 4.570 0.000 0.000 0.323 205 c C -1.077 173.117 174.090 0.174 0.000 1.284 205 c CA -0.882 55.516 56.329 0.116 0.000 1.577 205 c CB -0.303 41.921 42.510 -0.476 0.000 2.249 205 c HN 0.827 nan 8.230 nan 0.000 0.497 206 L N 6.803 128.137 121.223 0.185 0.000 2.325 206 L HA 0.801 5.141 4.340 0.000 0.000 0.281 206 L C 0.001 177.070 176.870 0.332 0.000 1.004 206 L CA -0.046 54.963 54.840 0.282 0.000 0.823 206 L CB 1.347 43.537 42.059 0.217 0.000 1.236 206 L HN 0.861 nan 8.230 nan 0.000 0.415 207 A N 4.977 128.012 122.820 0.358 0.000 2.292 207 A HA 0.747 5.067 4.320 0.000 0.000 0.319 207 A C -1.408 176.572 177.584 0.659 0.000 1.206 207 A CA -0.322 51.917 52.037 0.338 0.000 0.835 207 A CB 0.401 19.432 19.000 0.052 0.000 1.164 207 A HN 0.817 nan 8.150 nan 0.000 0.505 208 Y N -1.422 119.106 120.300 0.381 0.000 2.644 208 Y HA 0.649 5.199 4.550 0.000 0.000 0.338 208 Y C -0.226 175.836 175.900 0.271 0.000 1.119 208 Y CA -1.611 56.687 58.100 0.330 0.000 1.060 208 Y CB 0.716 39.293 38.460 0.195 0.000 1.294 208 Y HN 0.611 nan 8.280 nan 0.000 0.472 209 D N -0.131 120.381 120.400 0.186 0.000 2.945 209 D HA -0.216 4.424 4.640 0.000 0.000 0.225 209 D C -0.737 175.609 176.300 0.078 0.000 1.158 209 D CA 1.615 55.655 54.000 0.067 0.000 0.805 209 D CB -1.565 39.227 40.800 -0.014 0.000 1.098 209 D HN 0.598 nan 8.370 nan 0.000 0.426 210 F N -1.146 118.846 119.950 0.070 0.000 2.497 210 F HA 0.767 5.294 4.527 0.000 0.000 0.331 210 F C -0.489 175.473 175.800 0.269 0.000 1.060 210 F CA -1.339 56.672 58.000 0.018 0.000 0.989 210 F CB 1.323 40.153 39.000 -0.283 0.000 1.245 210 F HN -0.109 nan 8.300 nan 0.000 0.486 211 Y N 0.969 121.481 120.300 0.353 0.000 2.474 211 Y HA 0.465 5.015 4.550 0.000 0.000 0.326 211 Y C -3.056 173.098 175.900 0.423 0.000 1.160 211 Y CA -2.299 56.020 58.100 0.366 0.000 1.056 211 Y CB 2.162 40.765 38.460 0.238 0.000 1.330 211 Y HN 0.443 nan 8.280 nan 0.000 0.447 212 P HA 0.218 nan 4.420 nan 0.000 0.274 212 P C 0.469 177.590 177.300 -0.297 0.000 1.260 212 P CA 0.622 63.248 63.100 -0.789 0.000 0.793 212 P CB 0.820 32.166 31.700 -0.590 0.000 1.048 213 G N -0.432 107.870 108.800 -0.829 0.000 2.443 213 G HA2 -0.165 3.795 3.960 0.000 0.000 0.219 213 G HA3 -0.165 3.795 3.960 0.000 0.000 0.219 213 G C 0.566 175.283 174.900 -0.305 0.000 1.131 213 G CA 0.459 44.832 45.100 -1.211 0.000 0.775 213 G HN 0.397 nan 8.290 nan 0.000 0.547 214 K N 0.582 120.848 120.400 -0.223 0.000 2.453 214 K HA 0.354 4.674 4.320 0.000 0.000 0.280 214 K C -0.648 175.926 176.600 -0.044 0.000 1.045 214 K CA 0.095 56.303 56.287 -0.131 0.000 1.059 214 K CB -0.126 32.274 32.500 -0.167 0.000 0.901 214 K HN 0.203 nan 8.250 nan 0.000 0.475 215 I N 2.139 122.679 120.570 -0.050 0.000 2.918 215 I HA 0.274 4.444 4.170 0.000 0.000 0.301 215 I C -1.872 174.197 176.117 -0.080 0.000 1.312 215 I CA -0.723 60.526 61.300 -0.086 0.000 1.007 215 I CB 2.091 39.903 38.000 -0.313 0.000 1.281 215 I HN 0.672 nan 8.210 nan 0.000 0.440 216 D N 5.792 126.148 120.400 -0.073 0.000 2.462 216 D HA 0.447 5.087 4.640 0.000 0.000 0.245 216 D C -1.577 174.713 176.300 -0.016 0.000 1.122 216 D CA -0.096 53.899 54.000 -0.009 0.000 0.864 216 D CB 1.791 42.611 40.800 0.035 0.000 1.098 216 D HN 0.186 nan 8.370 nan 0.000 0.541 217 V N 6.022 125.932 119.914 -0.007 0.000 2.444 217 V HA 0.476 4.597 4.120 0.000 0.000 0.294 217 V C -0.220 175.892 176.094 0.031 0.000 1.022 217 V CA -0.702 61.560 62.300 -0.063 0.000 0.850 217 V CB 1.705 33.484 31.823 -0.073 0.000 0.992 217 V HN 0.666 nan 8.190 nan 0.000 0.426 218 H N 1.637 120.674 119.070 -0.055 0.000 3.046 218 H HA 0.390 4.946 4.556 0.000 0.000 0.363 218 H C -2.014 173.319 175.328 0.008 0.000 1.203 218 H CA -0.990 55.055 56.048 -0.004 0.000 1.169 218 H CB 0.980 30.744 29.762 0.003 0.000 1.851 218 H HN 0.539 nan 8.280 nan 0.000 0.546 219 W N 1.878 123.293 121.300 0.193 0.000 2.359 219 W HA 0.459 5.119 4.660 0.000 0.000 0.344 219 W C 0.194 176.815 176.519 0.170 0.000 1.170 219 W CA 0.004 57.461 57.345 0.186 0.000 1.296 219 W CB 1.859 31.436 29.460 0.195 0.000 1.197 219 W HN 0.780 nan 8.180 nan 0.000 0.618 220 T N 0.150 114.988 114.554 0.473 0.000 2.900 220 T HA 0.549 4.899 4.350 0.000 0.000 0.295 220 T C -1.030 173.748 174.700 0.131 0.000 1.044 220 T CA -1.199 61.029 62.100 0.213 0.000 0.995 220 T CB 2.099 71.007 68.868 0.067 0.000 1.072 220 T HN 0.441 nan 8.240 nan 0.000 0.473 221 R N 1.858 122.323 120.500 -0.059 0.000 2.422 221 R HA 0.532 4.873 4.340 0.000 0.000 0.307 221 R C 0.149 176.340 176.300 -0.182 0.000 1.004 221 R CA 0.228 56.118 56.100 -0.350 0.000 0.882 221 R CB 0.594 30.642 30.300 -0.420 0.000 1.164 221 R HN 1.495 nan 8.270 nan 0.000 0.489 222 A N 2.671 125.409 122.820 -0.137 0.000 2.869 222 A HA -0.190 4.130 4.320 0.000 0.000 0.280 222 A C 1.077 178.652 177.584 -0.014 0.000 1.458 222 A CA 1.525 53.530 52.037 -0.055 0.000 0.776 222 A CB -2.025 16.939 19.000 -0.061 0.000 1.028 222 A HN 1.679 nan 8.150 nan 0.000 0.547 223 G N -2.054 106.756 108.800 0.015 0.000 2.184 223 G HA2 -0.228 3.732 3.960 0.000 0.000 0.264 223 G HA3 -0.228 3.732 3.960 0.000 0.000 0.264 223 G C -0.186 174.711 174.900 -0.005 0.000 0.975 223 G CA 0.722 45.839 45.100 0.027 0.000 0.642 223 G HN 1.236 nan 8.290 nan 0.000 0.536 224 E N 0.598 120.789 120.200 -0.016 0.000 2.115 224 E HA 0.410 4.760 4.350 0.000 0.000 0.282 224 E C 0.553 177.149 176.600 -0.006 0.000 0.987 224 E CA -0.590 55.797 56.400 -0.020 0.000 0.797 224 E CB 1.837 31.523 29.700 -0.024 0.000 1.086 224 E HN 0.477 nan 8.360 nan 0.000 0.397 225 V N 4.530 124.430 119.914 -0.023 0.000 2.557 225 V HA -0.099 4.022 4.120 0.000 0.000 0.301 225 V C 0.097 176.211 176.094 0.033 0.000 1.026 225 V CA 0.364 62.663 62.300 -0.002 0.000 1.137 225 V CB 0.451 32.198 31.823 -0.126 0.000 0.917 225 V HN 0.501 nan 8.190 nan 0.000 0.484 226 Q N 4.087 123.953 119.800 0.111 0.000 2.199 226 Q HA 0.417 4.757 4.340 0.000 0.000 0.232 226 Q C -0.491 175.569 176.000 0.100 0.000 0.969 226 Q CA -0.592 55.276 55.803 0.108 0.000 0.925 226 Q CB 1.331 30.166 28.738 0.161 0.000 1.198 226 Q HN 0.900 nan 8.270 nan 0.000 0.494 227 E N 2.427 122.672 120.200 0.075 0.000 2.115 227 E HA 0.272 4.622 4.350 0.000 0.000 0.282 227 E C -2.296 174.351 176.600 0.079 0.000 0.987 227 E CA -1.990 54.446 56.400 0.060 0.000 0.797 227 E CB 0.640 30.359 29.700 0.033 0.000 1.086 227 E HN 0.182 nan 8.360 nan 0.000 0.397 228 P HA 0.017 nan 4.420 nan 0.000 0.268 228 P C -0.095 177.246 177.300 0.068 0.000 1.205 228 P CA 0.134 63.303 63.100 0.116 0.000 0.771 228 P CB 1.249 33.033 31.700 0.140 0.000 0.858 229 E N 1.498 121.732 120.200 0.056 0.000 2.250 229 E HA 0.039 4.389 4.350 0.000 0.000 0.192 229 E C -0.193 176.436 176.600 0.049 0.000 0.986 229 E CA 0.139 56.558 56.400 0.033 0.000 0.849 229 E CB 0.155 29.857 29.700 0.004 0.000 0.797 229 E HN 0.291 nan 8.360 nan 0.000 0.482 230 L N 0.406 121.678 121.223 0.082 0.000 2.549 230 L HA 0.447 4.787 4.340 0.000 0.000 0.259 230 L C -1.613 175.334 176.870 0.128 0.000 0.934 230 L CA -0.531 54.372 54.840 0.105 0.000 0.865 230 L CB 2.008 44.145 42.059 0.129 0.000 1.352 230 L HN -0.043 nan 8.230 nan 0.000 0.410 231 R N 2.647 123.182 120.500 0.058 0.000 2.740 231 R HA 0.914 5.255 4.340 0.000 0.000 0.273 231 R C -1.272 174.855 176.300 -0.288 0.000 0.998 231 R CA -0.248 55.805 56.100 -0.078 0.000 0.900 231 R CB 2.369 32.631 30.300 -0.064 0.000 1.223 231 R HN 0.921 nan 8.270 nan 0.000 0.466 232 G N 1.330 109.599 108.800 -0.885 0.000 2.576 232 G HA2 0.465 4.426 3.960 0.000 0.000 0.290 232 G HA3 0.465 4.426 3.960 0.000 0.000 0.290 232 G C -2.042 171.769 174.900 -1.814 0.000 1.442 232 G CA -0.505 43.869 45.100 -1.210 0.000 0.792 232 G HN 0.711 nan 8.290 nan 0.000 0.491 233 D N -2.421 117.271 120.400 -1.179 0.000 2.665 233 D HA 0.729 5.369 4.640 0.000 0.000 0.287 233 D C -1.302 174.922 176.300 -0.127 0.000 1.266 233 D CA -0.709 52.919 54.000 -0.621 0.000 0.830 233 D CB 1.983 42.659 40.800 -0.206 0.000 1.356 233 D HN 1.241 nan 8.370 nan 0.000 0.437 234 V N -0.777 119.175 119.914 0.064 0.000 3.225 234 V HA 0.670 4.790 4.120 0.000 0.000 0.293 234 V C -2.186 173.775 176.094 -0.222 0.000 1.405 234 V CA -0.859 61.422 62.300 -0.031 0.000 1.038 234 V CB 1.960 33.764 31.823 -0.032 0.000 1.123 234 V HN 0.880 nan 8.190 nan 0.000 0.447 235 L N 4.542 125.512 121.223 -0.421 0.000 2.356 235 L HA 0.705 5.045 4.340 0.000 0.000 0.277 235 L C -1.074 175.465 176.870 -0.552 0.000 0.996 235 L CA 0.109 54.516 54.840 -0.723 0.000 0.822 235 L CB 1.746 43.358 42.059 -0.745 0.000 1.256 235 L HN 0.757 nan 8.230 nan 0.000 0.413 236 H N 4.084 123.002 119.070 -0.252 0.000 2.641 236 H HA 0.220 4.776 4.556 0.000 0.000 0.295 236 H C 0.290 175.537 175.328 -0.135 0.000 1.070 236 H CA -0.065 55.900 56.048 -0.138 0.000 1.257 236 H CB 1.203 30.908 29.762 -0.094 0.000 1.393 236 H HN 0.769 nan 8.280 nan 0.000 0.464 237 N N 2.709 121.401 118.700 -0.013 0.000 2.309 237 N HA -0.108 4.632 4.740 0.000 0.000 0.182 237 N C 2.171 177.693 175.510 0.020 0.000 1.018 237 N CA 1.111 54.161 53.050 -0.001 0.000 0.876 237 N CB 0.092 38.583 38.487 0.007 0.000 0.972 237 N HN 0.732 nan 8.380 nan 0.000 0.434 238 G N -0.162 108.651 108.800 0.021 0.000 2.442 238 G HA2 -0.257 3.703 3.960 0.000 0.000 0.219 238 G HA3 -0.257 3.703 3.960 0.000 0.000 0.219 238 G C 1.556 176.443 174.900 -0.022 0.000 1.141 238 G CA 0.631 45.733 45.100 0.002 0.000 0.763 238 G HN 0.325 nan 8.290 nan 0.000 0.554 239 N N 0.063 118.748 118.700 -0.025 0.000 2.368 239 N HA 0.048 4.788 4.740 0.000 0.000 0.178 239 N C 1.614 177.069 175.510 -0.092 0.000 1.076 239 N CA 0.973 53.992 53.050 -0.052 0.000 0.889 239 N CB 0.417 38.887 38.487 -0.029 0.000 1.040 239 N HN 0.331 nan 8.380 nan 0.000 0.463 240 G N 1.481 110.228 108.800 -0.088 0.000 2.198 240 G HA2 -0.244 3.716 3.960 0.000 0.000 0.257 240 G HA3 -0.244 3.716 3.960 0.000 0.000 0.257 240 G C 0.085 174.917 174.900 -0.113 0.000 1.042 240 G CA 0.971 45.976 45.100 -0.158 0.000 0.791 240 G HN 0.525 nan 8.290 nan 0.000 0.502 241 T N -2.898 111.618 114.554 -0.063 0.000 2.916 241 T HA 0.756 5.106 4.350 0.000 0.000 0.292 241 T C -0.423 174.159 174.700 -0.197 0.000 1.055 241 T CA -1.030 61.061 62.100 -0.015 0.000 1.009 241 T CB 2.412 71.287 68.868 0.013 0.000 1.118 241 T HN 0.323 nan 8.240 nan 0.000 0.497 242 Y N 0.069 120.128 120.300 -0.401 0.000 2.568 242 Y HA 0.656 5.206 4.550 0.000 0.000 0.327 242 Y C 0.674 176.155 175.900 -0.698 0.000 1.163 242 Y CA -0.789 56.939 58.100 -0.621 0.000 1.219 242 Y CB 1.911 39.806 38.460 -0.942 0.000 1.308 242 Y HN 0.635 nan 8.280 nan 0.000 0.503 243 Q N 0.524 120.293 119.800 -0.052 0.000 2.345 243 Q HA 0.586 4.926 4.340 0.000 0.000 0.275 243 Q C -1.583 174.713 176.000 0.492 0.000 1.063 243 Q CA -0.946 55.066 55.803 0.348 0.000 0.819 243 Q CB 2.845 31.856 28.738 0.455 0.000 1.356 243 Q HN 0.569 nan 8.270 nan 0.000 0.418 244 S N 1.528 117.603 115.700 0.626 0.000 2.572 244 S HA 0.763 5.233 4.470 0.000 0.000 0.274 244 S C -2.098 172.729 174.600 0.378 0.000 1.150 244 S CA -0.571 57.821 58.200 0.320 0.000 0.944 244 S CB 0.689 64.076 63.200 0.312 0.000 1.071 244 S HN 0.556 nan 8.310 nan 0.000 0.479 245 W N 2.925 124.316 121.300 0.152 0.000 2.962 245 W HA 0.883 5.543 4.660 0.001 0.000 0.341 245 W C -1.899 174.693 176.519 0.123 0.000 1.155 245 W CA -1.030 56.391 57.345 0.126 0.000 1.165 245 W CB 0.705 30.236 29.460 0.118 0.000 1.435 245 W HN 0.440 nan 8.180 nan 0.000 0.546 246 V N 2.237 122.369 119.914 0.363 0.000 2.888 246 V HA 0.677 4.797 4.120 0.000 0.000 0.309 246 V C -0.983 175.402 176.094 0.484 0.000 1.114 246 V CA -1.037 61.456 62.300 0.322 0.000 0.940 246 V CB 1.809 33.784 31.823 0.255 0.000 1.021 246 V HN 0.593 nan 8.190 nan 0.000 0.426 247 V N 3.963 124.091 119.914 0.357 0.000 2.789 247 V HA 0.792 4.912 4.120 0.000 0.000 0.311 247 V C -0.653 175.471 176.094 0.050 0.000 1.073 247 V CA -0.678 61.756 62.300 0.224 0.000 0.921 247 V CB 2.245 34.157 31.823 0.149 0.000 1.009 247 V HN 0.810 nan 8.190 nan 0.000 0.426 248 V N 0.801 120.593 119.914 -0.203 0.000 2.876 248 V HA 1.022 5.142 4.120 0.000 0.000 0.312 248 V C -0.122 175.783 176.094 -0.315 0.000 1.085 248 V CA -0.960 61.182 62.300 -0.264 0.000 0.945 248 V CB 1.733 33.317 31.823 -0.398 0.000 1.017 248 V HN 1.155 nan 8.190 nan 0.000 0.428 249 A N 2.591 125.290 122.820 -0.202 0.000 2.305 249 A HA 0.822 5.142 4.320 0.000 0.000 0.322 249 A C -0.437 177.025 177.584 -0.203 0.000 1.187 249 A CA -0.656 51.265 52.037 -0.193 0.000 0.825 249 A CB 1.527 20.464 19.000 -0.105 0.000 1.164 249 A HN 1.784 nan 8.150 nan 0.000 0.498 250 V N 4.726 124.485 119.914 -0.258 0.000 2.384 250 V HA 0.480 4.600 4.120 0.000 0.000 0.287 250 V C -2.461 173.581 176.094 -0.085 0.000 1.020 250 V CA -2.324 59.851 62.300 -0.210 0.000 0.850 250 V CB 1.570 33.117 31.823 -0.461 0.000 0.987 250 V HN 0.809 nan 8.190 nan 0.000 0.436 251 P HA 0.049 nan 4.420 nan 0.000 0.261 251 P C -1.942 175.364 177.300 0.009 0.000 1.165 251 P CA -0.616 62.490 63.100 0.010 0.000 0.759 251 P CB 0.133 31.857 31.700 0.039 0.000 0.772 252 P HA -0.211 nan 4.420 nan 0.000 0.220 252 P C 0.793 178.108 177.300 0.025 0.000 1.144 252 P CA 1.562 64.667 63.100 0.008 0.000 0.800 252 P CB 0.267 31.970 31.700 0.004 0.000 0.772 253 Q N -0.457 119.362 119.800 0.032 0.000 2.157 253 Q HA 0.094 4.435 4.340 0.000 0.000 0.229 253 Q C -0.251 175.784 176.000 0.059 0.000 0.827 253 Q CA -0.369 55.458 55.803 0.040 0.000 1.055 253 Q CB 0.176 28.933 28.738 0.030 0.000 1.157 253 Q HN 0.006 nan 8.270 nan 0.000 0.482 254 D N -0.411 120.037 120.400 0.081 0.000 2.264 254 D HA 0.120 4.760 4.640 0.000 0.000 0.250 254 D C 0.086 176.480 176.300 0.158 0.000 1.113 254 D CA 0.217 54.292 54.000 0.125 0.000 0.871 254 D CB 1.830 42.738 40.800 0.181 0.000 1.167 254 D HN 0.056 nan 8.370 nan 0.000 0.447 255 T N 1.370 116.009 114.554 0.142 0.000 3.003 255 T HA 0.294 4.644 4.350 0.000 0.000 0.261 255 T C 0.771 175.562 174.700 0.151 0.000 1.003 255 T CA -0.121 62.061 62.100 0.137 0.000 0.917 255 T CB 0.421 69.337 68.868 0.080 0.000 1.084 255 T HN 0.551 nan 8.240 nan 0.000 0.522 256 A N 3.468 126.368 122.820 0.133 0.000 2.567 256 A HA 0.330 4.651 4.320 0.000 0.000 0.236 256 A C -2.103 175.532 177.584 0.086 0.000 1.088 256 A CA -0.516 51.550 52.037 0.049 0.000 0.776 256 A CB -0.364 18.595 19.000 -0.068 0.000 1.033 256 A HN 0.166 nan 8.150 nan 0.000 0.513 257 P HA 0.346 nan 4.420 nan 0.000 0.293 257 P C -1.542 175.784 177.300 0.043 0.000 1.313 257 P CA 0.157 63.314 63.100 0.094 0.000 0.787 257 P CB 0.376 32.117 31.700 0.069 0.000 0.910 258 Y N 0.945 121.423 120.300 0.297 0.000 2.330 258 Y HA 0.410 4.960 4.550 0.000 0.000 0.336 258 Y C 0.745 176.966 175.900 0.534 0.000 1.036 258 Y CA 0.232 58.569 58.100 0.396 0.000 1.125 258 Y CB 1.823 40.480 38.460 0.328 0.000 1.194 258 Y HN 0.294 nan 8.280 nan 0.000 0.469 259 S N 1.907 118.018 115.700 0.685 0.000 2.548 259 S HA 0.341 4.811 4.470 0.000 0.000 0.276 259 S C -1.299 173.505 174.600 0.341 0.000 1.129 259 S CA -0.754 57.728 58.200 0.470 0.000 0.931 259 S CB 1.422 64.790 63.200 0.280 0.000 1.068 259 S HN 0.784 nan 8.310 nan 0.000 0.480 260 c N 4.639 123.145 118.600 -0.158 0.000 2.388 260 c HA 0.555 5.125 4.570 0.000 0.000 0.362 260 c C -0.284 173.604 174.090 -0.337 0.000 1.266 260 c CA -0.270 55.740 56.329 -0.532 0.000 2.028 260 c CB -0.686 41.252 42.510 -0.952 0.000 2.440 260 c HN 0.889 nan 8.230 nan 0.000 0.547 261 H N 3.580 122.351 119.070 -0.498 0.000 2.495 261 H HA 0.616 5.172 4.556 0.000 0.000 0.348 261 H C -0.922 174.134 175.328 -0.455 0.000 1.113 261 H CA -0.566 55.190 56.048 -0.487 0.000 1.195 261 H CB 1.921 31.253 29.762 -0.716 0.000 1.521 261 H HN 0.488 nan 8.280 nan 0.000 0.509 262 V N 3.088 122.875 119.914 -0.211 0.000 2.569 262 V HA 0.107 4.227 4.120 0.000 0.000 0.301 262 V C -0.553 175.474 176.094 -0.111 0.000 1.044 262 V CA -0.734 61.459 62.300 -0.177 0.000 0.874 262 V CB 1.980 33.685 31.823 -0.197 0.000 1.002 262 V HN 0.642 nan 8.190 nan 0.000 0.424 263 Q N 3.562 123.318 119.800 -0.074 0.000 2.353 263 Q HA 0.604 4.944 4.340 0.000 0.000 0.268 263 Q C -1.228 174.762 176.000 -0.017 0.000 1.045 263 Q CA -0.332 55.453 55.803 -0.031 0.000 0.811 263 Q CB 1.501 30.240 28.738 0.001 0.000 1.305 263 Q HN 0.902 nan 8.270 nan 0.000 0.447 264 H N 1.323 120.310 119.070 -0.138 0.000 3.037 264 H HA 0.239 4.795 4.556 0.000 0.000 0.355 264 H C 0.046 175.314 175.328 -0.099 0.000 1.263 264 H CA 0.356 56.308 56.048 -0.160 0.000 1.129 264 H CB 1.913 31.538 29.762 -0.229 0.000 1.861 264 H HN 0.801 nan 8.280 nan 0.000 0.546 265 S N 1.364 116.660 115.700 -0.672 0.000 2.419 265 S HA -0.206 4.264 4.470 0.000 0.000 0.235 265 S C 1.732 176.223 174.600 -0.182 0.000 1.019 265 S CA 1.566 59.523 58.200 -0.405 0.000 0.982 265 S CB -0.414 62.510 63.200 -0.460 0.000 0.789 265 S HN 0.553 nan 8.310 nan 0.000 0.490 266 S N 0.792 116.479 115.700 -0.022 0.000 2.562 266 S HA 0.307 4.778 4.470 0.000 0.000 0.221 266 S C 0.456 175.112 174.600 0.093 0.000 0.975 266 S CA -0.482 57.798 58.200 0.133 0.000 0.918 266 S CB -0.611 62.767 63.200 0.297 0.000 0.772 266 S HN 0.491 nan 8.310 nan 0.000 0.531 267 L N 1.319 122.584 121.223 0.071 0.000 2.307 267 L HA 0.568 4.908 4.340 0.000 0.000 0.282 267 L C 1.466 178.338 176.870 0.004 0.000 1.051 267 L CA -0.408 54.450 54.840 0.029 0.000 0.804 267 L CB 1.179 43.248 42.059 0.017 0.000 1.197 267 L HN 0.187 nan 8.230 nan 0.000 0.431 268 A N 2.916 125.737 122.820 0.000 0.000 1.969 268 A HA -0.049 4.271 4.320 0.000 0.000 0.218 268 A C 0.529 178.108 177.584 -0.008 0.000 1.169 268 A CA 1.241 53.276 52.037 -0.004 0.000 0.635 268 A CB -0.101 18.896 19.000 -0.003 0.000 0.810 268 A HN 0.814 nan 8.150 nan 0.000 0.445 269 Q N -2.080 117.714 119.800 -0.010 0.000 2.575 269 Q HA 0.484 4.824 4.340 0.000 0.000 0.290 269 Q C -3.079 172.911 176.000 -0.017 0.000 0.963 269 Q CA -1.977 53.820 55.803 -0.011 0.000 0.783 269 Q CB 0.903 29.636 28.738 -0.010 0.000 1.467 269 Q HN 0.029 nan 8.270 nan 0.000 0.402 270 P HA 0.158 nan 4.420 nan 0.000 0.272 270 P C -1.033 176.230 177.300 -0.062 0.000 1.230 270 P CA -0.258 62.825 63.100 -0.029 0.000 0.788 270 P CB 0.578 32.281 31.700 0.004 0.000 0.949 271 L N 1.634 122.797 121.223 -0.101 0.000 2.331 271 L HA 0.456 4.797 4.340 0.000 0.000 0.275 271 L C 0.128 176.859 176.870 -0.232 0.000 1.022 271 L CA -0.571 54.188 54.840 -0.135 0.000 0.812 271 L CB 1.700 43.685 42.059 -0.123 0.000 1.257 271 L HN 0.134 nan 8.230 nan 0.000 0.435 272 V N 2.598 122.363 119.914 -0.249 0.000 2.588 272 V HA 0.584 4.705 4.120 0.000 0.000 0.304 272 V C -0.751 175.211 176.094 -0.221 0.000 1.042 272 V CA -0.668 61.400 62.300 -0.386 0.000 0.877 272 V CB 2.282 33.861 31.823 -0.405 0.000 0.996 272 V HN 0.377 nan 8.190 nan 0.000 0.425 273 V N 6.671 126.463 119.914 -0.204 0.000 2.380 273 V HA 0.334 4.454 4.120 0.000 0.000 0.272 273 V C -2.209 173.895 176.094 0.017 0.000 1.011 273 V CA -1.369 60.883 62.300 -0.080 0.000 0.826 273 V CB 1.729 33.508 31.823 -0.074 0.000 1.040 273 V HN 0.739 nan 8.190 nan 0.000 0.441 274 P HA 0.041 nan 4.420 nan 0.000 0.270 274 P C -0.912 176.573 177.300 0.308 0.000 1.223 274 P CA -0.216 63.005 63.100 0.202 0.000 0.785 274 P CB 1.175 32.952 31.700 0.127 0.000 0.923 275 W N 2.492 123.949 121.300 0.262 0.000 2.391 275 W HA 0.249 4.909 4.660 0.000 0.000 0.311 275 W C -0.576 176.041 176.519 0.162 0.000 1.087 275 W CA -0.450 57.041 57.345 0.243 0.000 1.209 275 W CB 0.950 30.613 29.460 0.338 0.000 1.273 275 W HN 0.209 nan 8.180 nan 0.000 0.482 276 E N 5.083 124.901 120.200 -0.637 0.000 2.081 276 E HA 0.405 4.755 4.350 0.000 0.000 0.276 276 E C 0.278 176.221 176.600 -1.095 0.000 0.950 276 E CA -0.260 55.747 56.400 -0.655 0.000 0.776 276 E CB 1.089 30.607 29.700 -0.305 0.000 1.094 276 E HN 0.559 nan 8.360 nan 0.000 0.402 277 A N 0.000 122.120 122.820 -1.167 0.000 2.254 277 A HA 0.000 4.320 4.320 0.000 0.000 0.244 277 A CA 0.000 51.464 52.037 -0.955 0.000 0.836 277 A CB 0.000 18.649 19.000 -0.585 0.000 0.831 277 A HN 0.000 nan 8.150 nan 0.000 0.486