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 2bs2_1_E DATA FIRST_RESID 1 DATA SEQUENCE MGRMLTIRVF KYDPQSAVSK PHFQEYKIEE APSMTIFIVL NMIRETYDPD DATA SEQUENCE LNFDFVCRAG ICGSCGMMIN GRPSLACRTL TKDFEDGVIT LLPLPAFKLI DATA SEQUENCE KDLSVDTGNW FNGMSQRVES WIHAQKEHDI SKLEERIEPE VAQEVFELDR DATA SEQUENCE CIECGCCIAA CGTKIMREDF VGAAGLNRVV RFMIDPHDER TDEDYYELIG DATA SEQUENCE DDDGVFGCMT LLACHDVCPK NLPLQSKIAY LRRKMVSVNM 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 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 G N 1.162 109.970 108.800 0.014 0.000 4.681 2 G HA2 0.231 4.062 3.960 -0.216 0.000 0.220 2 G HA3 0.231 4.062 3.960 -0.216 0.000 0.220 2 G C -0.919 173.990 174.900 0.015 0.000 0.713 2 G CA 0.372 45.480 45.100 0.014 0.000 1.021 2 G HN 1.207 nan 8.290 nan 0.000 0.751 3 R N -0.775 119.734 120.500 0.015 0.000 1.141 3 R HA -0.157 4.054 4.340 -0.216 0.000 0.417 3 R C -0.738 175.570 176.300 0.012 0.000 1.358 3 R CA 0.374 56.482 56.100 0.014 0.000 1.340 3 R CB -1.072 29.239 30.300 0.017 0.000 3.720 3 R HN 0.141 nan 8.270 nan 0.000 0.490 4 M N 3.775 123.381 119.600 0.010 0.000 2.162 4 M HA 0.295 4.645 4.480 -0.216 0.000 0.356 4 M C 0.054 176.354 176.300 -0.002 0.000 1.303 4 M CA -0.255 55.047 55.300 0.004 0.000 1.116 4 M CB 0.782 33.384 32.600 0.004 0.000 1.632 4 M HN 0.522 nan 8.290 nan 0.000 0.469 5 L N 2.667 123.883 121.223 -0.011 0.000 2.325 5 L HA 0.449 4.660 4.340 -0.216 0.000 0.279 5 L C 0.378 177.229 176.870 -0.030 0.000 1.054 5 L CA -0.487 54.341 54.840 -0.020 0.000 0.804 5 L CB 1.351 43.393 42.059 -0.028 0.000 1.200 5 L HN 0.588 nan 8.230 nan 0.000 0.436 6 T N 3.990 118.523 114.554 -0.034 0.000 2.770 6 T HA 0.473 4.694 4.350 -0.216 0.000 0.297 6 T C -0.095 174.583 174.700 -0.037 0.000 0.997 6 T CA -0.355 61.726 62.100 -0.032 0.000 0.949 6 T CB 0.567 69.415 68.868 -0.034 0.000 0.941 6 T HN 0.168 nan 8.240 nan 0.000 0.457 7 I N 4.024 124.595 120.570 0.000 0.000 2.312 7 I HA 0.372 4.412 4.170 -0.216 0.000 0.290 7 I C 0.580 176.763 176.117 0.109 0.000 1.008 7 I CA -0.571 60.745 61.300 0.027 0.000 1.226 7 I CB 0.804 38.823 38.000 0.032 0.000 1.371 7 I HN 0.411 nan 8.210 nan 0.000 0.468 8 R N 4.970 125.505 120.500 0.059 0.000 2.295 8 R HA 0.685 4.896 4.340 -0.216 0.000 0.324 8 R C -0.947 175.480 176.300 0.211 0.000 0.968 8 R CA -0.620 55.536 56.100 0.094 0.000 0.837 8 R CB 2.200 32.470 30.300 -0.051 0.000 1.133 8 R HN 0.353 nan 8.270 nan 0.000 0.450 9 V N 4.248 124.357 119.914 0.325 0.000 2.604 9 V HA 0.295 4.285 4.120 -0.216 0.000 0.305 9 V C -0.419 175.879 176.094 0.340 0.000 1.043 9 V CA -0.976 61.531 62.300 0.346 0.000 0.888 9 V CB 1.698 33.720 31.823 0.332 0.000 0.995 9 V HN 0.580 nan 8.190 nan 0.000 0.429 10 F N 5.112 125.151 119.950 0.148 0.000 2.504 10 F HA 0.432 4.845 4.527 -0.189 0.000 0.369 10 F C 0.340 176.061 175.800 -0.132 0.000 1.082 10 F CA 0.245 58.159 58.000 -0.144 0.000 1.216 10 F CB 0.223 39.158 39.000 -0.108 0.000 1.108 10 F HN 0.406 nan 8.300 nan 0.000 0.554 11 K N 6.469 126.319 120.400 -0.918 0.000 2.443 11 K HA 0.413 4.603 4.320 -0.216 0.000 0.252 11 K C -2.029 174.135 176.600 -0.725 0.000 0.933 11 K CA -0.997 54.903 56.287 -0.645 0.000 0.792 11 K CB 2.579 34.755 32.500 -0.540 0.000 1.185 11 K HN 0.615 nan 8.250 nan 0.000 0.425 12 Y N 1.475 121.493 120.300 -0.470 0.000 2.409 12 Y HA 0.146 4.698 4.550 0.003 0.000 0.321 12 Y C -2.086 173.778 175.900 -0.060 0.000 1.209 12 Y CA -1.440 56.498 58.100 -0.269 0.000 1.086 12 Y CB 1.497 39.770 38.460 -0.312 0.000 1.320 12 Y HN 0.611 nan 8.280 nan 0.000 0.440 13 D N 8.456 128.592 120.400 -0.440 0.000 2.462 13 D HA 0.411 4.922 4.640 -0.216 0.000 0.249 13 D C -1.968 173.951 176.300 -0.635 0.000 1.117 13 D CA -2.428 51.329 54.000 -0.404 0.000 0.900 13 D CB 1.787 42.484 40.800 -0.172 0.000 1.039 13 D HN 0.335 nan 8.370 nan 0.000 0.516 14 P HA -0.168 nan 4.420 nan 0.000 0.221 14 P C 0.828 177.996 177.300 -0.219 0.000 1.145 14 P CA 0.965 63.754 63.100 -0.518 0.000 0.795 14 P CB 0.455 31.985 31.700 -0.284 0.000 0.775 15 Q N -0.641 119.056 119.800 -0.171 0.000 2.451 15 Q HA 0.075 4.285 4.340 -0.216 0.000 0.206 15 Q C 0.848 176.805 176.000 -0.072 0.000 0.947 15 Q CA 0.218 55.967 55.803 -0.089 0.000 0.937 15 Q CB 0.107 28.806 28.738 -0.066 0.000 1.025 15 Q HN 0.103 nan 8.270 nan 0.000 0.511 16 S N -0.510 115.133 115.700 -0.094 0.000 2.442 16 S HA 0.468 4.809 4.470 -0.216 0.000 0.297 16 S C 0.677 175.258 174.600 -0.031 0.000 1.131 16 S CA -0.337 57.830 58.200 -0.054 0.000 1.092 16 S CB 1.423 64.593 63.200 -0.051 0.000 0.998 16 S HN 0.284 nan 8.310 nan 0.000 0.478 17 A N 4.026 126.841 122.820 -0.009 0.000 2.067 17 A HA 0.011 4.201 4.320 -0.216 0.000 0.219 17 A C 1.769 179.367 177.584 0.023 0.000 1.158 17 A CA 1.607 53.650 52.037 0.010 0.000 0.661 17 A CB -0.671 18.334 19.000 0.009 0.000 0.801 17 A HN 1.455 nan 8.150 nan 0.000 0.452 18 V N -2.988 116.936 119.914 0.015 0.000 3.649 18 V HA 0.223 4.213 4.120 -0.216 0.000 0.275 18 V C 0.886 176.999 176.094 0.033 0.000 1.281 18 V CA 0.477 62.788 62.300 0.018 0.000 1.143 18 V CB -0.801 31.025 31.823 0.005 0.000 0.892 18 V HN 0.325 nan 8.190 nan 0.000 0.441 19 S N 1.283 117.015 115.700 0.053 0.000 2.565 19 S HA 0.506 4.847 4.470 -0.216 0.000 0.274 19 S C -0.228 174.509 174.600 0.229 0.000 1.309 19 S CA -0.415 57.849 58.200 0.107 0.000 1.043 19 S CB 0.517 63.749 63.200 0.054 0.000 0.939 19 S HN 0.699 nan 8.310 nan 0.000 0.504 20 K N 3.971 124.498 120.400 0.212 0.000 2.371 20 K HA 0.491 4.681 4.320 -0.216 0.000 0.251 20 K C -2.771 173.904 176.600 0.125 0.000 0.934 20 K CA -2.297 54.071 56.287 0.134 0.000 0.798 20 K CB 1.823 34.328 32.500 0.008 0.000 1.204 20 K HN 0.445 nan 8.250 nan 0.000 0.427 21 P HA -0.002 nan 4.420 nan 0.000 0.271 21 P C -1.150 176.008 177.300 -0.235 0.000 1.220 21 P CA 0.486 63.316 63.100 -0.450 0.000 0.768 21 P CB 0.508 31.809 31.700 -0.665 0.000 0.848 22 H N 0.659 119.400 119.070 -0.548 0.000 2.967 22 H HA 0.436 4.837 4.556 -0.259 0.000 0.318 22 H C -1.740 173.296 175.328 -0.487 0.000 1.375 22 H CA -0.872 54.940 56.048 -0.394 0.000 1.132 22 H CB 0.052 29.711 29.762 -0.172 0.000 1.848 22 H HN 0.115 nan 8.280 nan 0.000 0.524 23 F N 0.605 120.511 119.950 -0.074 0.000 2.450 23 F HA 0.437 4.852 4.527 -0.188 0.000 0.332 23 F C 0.562 176.335 175.800 -0.044 0.000 1.093 23 F CA -0.473 57.478 58.000 -0.082 0.000 1.003 23 F CB 2.140 41.146 39.000 0.010 0.000 1.151 23 F HN 0.485 nan 8.300 nan 0.000 0.474 24 Q N 2.126 121.991 119.800 0.109 0.000 2.353 24 Q HA 0.421 4.631 4.340 -0.216 0.000 0.268 24 Q C -1.401 174.505 176.000 -0.157 0.000 1.045 24 Q CA -0.711 55.062 55.803 -0.050 0.000 0.811 24 Q CB 1.915 30.576 28.738 -0.129 0.000 1.305 24 Q HN 0.672 nan 8.270 nan 0.000 0.447 25 E N 2.049 122.070 120.200 -0.298 0.000 2.195 25 E HA 0.404 4.624 4.350 -0.216 0.000 0.271 25 E C -1.536 174.774 176.600 -0.483 0.000 0.923 25 E CA -0.568 55.688 56.400 -0.240 0.000 0.790 25 E CB 1.470 31.104 29.700 -0.111 0.000 1.155 25 E HN 0.422 nan 8.360 nan 0.000 0.402 26 Y N 0.438 120.693 120.300 -0.076 0.000 2.512 26 Y HA 0.352 4.769 4.550 -0.223 0.000 0.348 26 Y C -0.143 175.648 175.900 -0.182 0.000 0.990 26 Y CA -1.177 56.825 58.100 -0.164 0.000 1.033 26 Y CB 1.540 39.860 38.460 -0.233 0.000 1.259 26 Y HN 0.096 nan 8.280 nan 0.000 0.461 27 K N 4.026 124.379 120.400 -0.079 0.000 2.316 27 K HA 0.512 4.702 4.320 -0.216 0.000 0.267 27 K C -1.203 175.314 176.600 -0.138 0.000 1.025 27 K CA -0.346 55.896 56.287 -0.076 0.000 0.896 27 K CB 1.547 34.027 32.500 -0.034 0.000 1.124 27 K HN 0.520 nan 8.250 nan 0.000 0.451 28 I N 1.746 122.257 120.570 -0.098 0.000 2.465 28 I HA 0.232 4.273 4.170 -0.216 0.000 0.291 28 I C 0.224 176.325 176.117 -0.026 0.000 1.014 28 I CA -0.752 60.496 61.300 -0.086 0.000 1.093 28 I CB 1.946 39.881 38.000 -0.109 0.000 1.267 28 I HN 0.579 nan 8.210 nan 0.000 0.431 29 E N 5.165 125.368 120.200 0.006 0.000 2.194 29 E HA 0.121 4.342 4.350 -0.216 0.000 0.284 29 E C -0.036 176.569 176.600 0.009 0.000 1.035 29 E CA -0.359 56.049 56.400 0.014 0.000 0.836 29 E CB 0.995 30.712 29.700 0.029 0.000 1.070 29 E HN 0.602 nan 8.360 nan 0.000 0.401 30 E N 3.019 123.223 120.200 0.007 0.000 2.415 30 E HA 0.228 4.448 4.350 -0.216 0.000 0.262 30 E C -1.205 175.402 176.600 0.011 0.000 1.038 30 E CA -0.098 56.307 56.400 0.009 0.000 0.921 30 E CB 0.758 30.470 29.700 0.019 0.000 0.950 30 E HN 0.509 nan 8.360 nan 0.000 0.438 31 A N 4.485 127.311 122.820 0.009 0.000 2.430 31 A HA 0.605 4.795 4.320 -0.216 0.000 0.300 31 A C -2.589 175.002 177.584 0.012 0.000 1.124 31 A CA -1.732 50.310 52.037 0.009 0.000 0.766 31 A CB 1.198 20.201 19.000 0.004 0.000 1.328 31 A HN 0.560 nan 8.150 nan 0.000 0.424 32 P HA 0.220 nan 4.420 nan 0.000 0.264 32 P C 0.010 177.318 177.300 0.014 0.000 1.193 32 P CA 0.901 64.009 63.100 0.012 0.000 0.763 32 P CB 0.643 32.348 31.700 0.009 0.000 0.810 33 S N 0.229 115.940 115.700 0.017 0.000 3.641 33 S HA -0.227 4.113 4.470 -0.216 0.000 0.346 33 S C 0.286 174.902 174.600 0.026 0.000 1.074 33 S CA 0.463 58.675 58.200 0.021 0.000 1.026 33 S CB -1.625 61.585 63.200 0.017 0.000 0.908 33 S HN 0.643 nan 8.310 nan 0.000 0.479 34 M N 2.567 122.183 119.600 0.027 0.000 2.162 34 M HA 0.292 4.642 4.480 -0.216 0.000 0.356 34 M C 0.664 176.989 176.300 0.041 0.000 1.303 34 M CA 0.228 55.541 55.300 0.022 0.000 1.116 34 M CB 0.630 33.236 32.600 0.011 0.000 1.632 34 M HN 0.459 nan 8.290 nan 0.000 0.469 35 T N 1.727 116.304 114.554 0.039 0.000 2.948 35 T HA 0.416 4.636 4.350 -0.216 0.000 0.285 35 T C 1.180 175.901 174.700 0.034 0.000 1.019 35 T CA -1.128 61.012 62.100 0.067 0.000 1.013 35 T CB 1.003 69.928 68.868 0.096 0.000 1.117 35 T HN 0.593 nan 8.240 nan 0.000 0.533 36 I N 0.239 120.851 120.570 0.070 0.000 2.454 36 I HA -0.009 4.031 4.170 -0.216 0.000 0.254 36 I C 1.944 178.046 176.117 -0.025 0.000 1.156 36 I CA 1.011 62.331 61.300 0.033 0.000 1.433 36 I CB -1.558 36.500 38.000 0.097 0.000 1.082 36 I HN 0.693 nan 8.210 nan 0.000 0.432 37 F N 2.155 121.967 119.950 -0.230 0.000 2.102 37 F HA -0.188 4.209 4.527 -0.217 0.000 0.298 37 F C 2.410 177.907 175.800 -0.504 0.000 1.105 37 F CA 1.617 59.174 58.000 -0.738 0.000 1.239 37 F CB -0.438 38.119 39.000 -0.738 0.000 0.991 37 F HN -0.083 nan 8.300 nan 0.000 0.474 38 I N -0.553 119.746 120.570 -0.451 0.000 2.226 38 I HA -0.284 3.756 4.170 -0.216 0.000 0.245 38 I C 2.334 178.244 176.117 -0.345 0.000 1.100 38 I CA 1.211 62.246 61.300 -0.442 0.000 1.374 38 I CB -0.666 37.228 38.000 -0.176 0.000 1.057 38 I HN 0.020 nan 8.210 nan 0.000 0.413 39 V N 1.190 120.958 119.914 -0.242 0.000 2.287 39 V HA -0.294 3.697 4.120 -0.216 0.000 0.248 39 V C 2.397 178.334 176.094 -0.262 0.000 1.053 39 V CA 1.833 64.013 62.300 -0.201 0.000 1.027 39 V CB -0.500 31.232 31.823 -0.151 0.000 0.646 39 V HN 0.372 nan 8.190 nan 0.000 0.447 40 L N -0.049 120.963 121.223 -0.352 0.000 2.093 40 L HA -0.138 4.072 4.340 -0.216 0.000 0.208 40 L C 2.391 179.060 176.870 -0.335 0.000 1.085 40 L CA 1.353 55.914 54.840 -0.465 0.000 0.755 40 L CB -0.627 40.935 42.059 -0.830 0.000 0.904 40 L HN 0.409 nan 8.230 nan 0.000 0.435 41 N N -0.346 118.124 118.700 -0.384 0.000 2.331 41 N HA -0.085 4.525 4.740 -0.216 0.000 0.180 41 N C 1.898 177.350 175.510 -0.096 0.000 1.019 41 N CA 1.066 54.006 53.050 -0.183 0.000 0.881 41 N CB 0.040 38.269 38.487 -0.430 0.000 0.972 41 N HN 0.369 nan 8.380 nan 0.000 0.435 42 M N 0.457 119.979 119.600 -0.129 0.000 2.099 42 M HA -0.074 4.276 4.480 -0.216 0.000 0.262 42 M C 2.055 178.419 176.300 0.107 0.000 1.067 42 M CA 1.269 56.561 55.300 -0.013 0.000 1.124 42 M CB -0.240 32.357 32.600 -0.006 0.000 1.353 42 M HN 0.044 nan 8.290 nan 0.000 0.410 43 I N -0.352 120.235 120.570 0.028 0.000 2.208 43 I HA -0.334 3.707 4.170 -0.216 0.000 0.245 43 I C 2.671 178.859 176.117 0.119 0.000 1.097 43 I CA 1.360 62.684 61.300 0.039 0.000 1.363 43 I CB -0.496 37.291 38.000 -0.356 0.000 1.051 43 I HN 0.329 nan 8.210 nan 0.000 0.413 44 R N 1.374 121.948 120.500 0.124 0.000 2.070 44 R HA -0.196 4.014 4.340 -0.216 0.000 0.233 44 R C 2.026 178.381 176.300 0.091 0.000 1.137 44 R CA 1.866 58.057 56.100 0.152 0.000 0.945 44 R CB -0.172 30.279 30.300 0.251 0.000 0.845 44 R HN 0.374 nan 8.270 nan 0.000 0.430 45 E N -0.969 119.270 120.200 0.065 0.000 2.285 45 E HA -0.075 4.145 4.350 -0.216 0.000 0.194 45 E C 1.296 177.889 176.600 -0.010 0.000 0.997 45 E CA 1.517 57.930 56.400 0.022 0.000 0.845 45 E CB 0.421 30.122 29.700 0.002 0.000 0.782 45 E HN 0.616 nan 8.360 nan 0.000 0.491 46 T N -3.332 111.215 114.554 -0.013 0.000 2.958 46 T HA 0.096 4.316 4.350 -0.216 0.000 0.256 46 T C 1.173 175.683 174.700 -0.317 0.000 0.983 46 T CA -0.204 61.783 62.100 -0.189 0.000 0.924 46 T CB 0.007 68.682 68.868 -0.322 0.000 1.136 46 T HN 0.065 nan 8.240 nan 0.000 0.506 47 Y N 0.948 121.276 120.300 0.046 0.000 2.701 47 Y HA 0.501 4.920 4.550 -0.218 0.000 0.275 47 Y C 0.096 176.078 175.900 0.135 0.000 1.133 47 Y CA -0.586 57.575 58.100 0.101 0.000 1.241 47 Y CB 0.768 39.326 38.460 0.163 0.000 1.389 47 Y HN 0.203 nan 8.280 nan 0.000 0.486 48 D N 0.343 120.913 120.400 0.282 0.000 2.337 48 D HA 0.208 4.719 4.640 -0.216 0.000 0.238 48 D C -2.541 173.845 176.300 0.143 0.000 1.331 48 D CA -1.910 52.229 54.000 0.231 0.000 0.967 48 D CB 1.383 42.411 40.800 0.380 0.000 1.382 48 D HN -0.106 nan 8.370 nan 0.000 0.549 49 P HA -0.014 nan 4.420 nan 0.000 0.242 49 P C 0.639 177.955 177.300 0.027 0.000 1.197 49 P CA 0.425 63.556 63.100 0.051 0.000 0.765 49 P CB 0.573 32.292 31.700 0.032 0.000 0.936 50 D N -0.290 120.144 120.400 0.056 0.000 2.162 50 D HA -0.087 4.423 4.640 -0.216 0.000 0.203 50 D C 0.773 177.085 176.300 0.021 0.000 0.967 50 D CA 0.029 54.052 54.000 0.039 0.000 0.840 50 D CB -0.557 40.284 40.800 0.068 0.000 0.972 50 D HN -0.059 nan 8.370 nan 0.000 0.482 51 L N 1.715 122.976 121.223 0.064 0.000 2.628 51 L HA 0.080 4.290 4.340 -0.216 0.000 0.274 51 L C -0.799 176.035 176.870 -0.061 0.000 1.209 51 L CA 0.433 55.322 54.840 0.082 0.000 0.930 51 L CB -0.120 42.053 42.059 0.191 0.000 1.183 51 L HN -0.001 nan 8.230 nan 0.000 0.492 52 N N 5.304 123.979 118.700 -0.041 0.000 2.456 52 N HA 0.717 5.327 4.740 -0.216 0.000 0.288 52 N C -1.080 174.411 175.510 -0.032 0.000 1.059 52 N CA -0.039 52.914 53.050 -0.161 0.000 0.946 52 N CB 0.942 39.387 38.487 -0.071 0.000 1.150 52 N HN 0.453 nan 8.380 nan 0.000 0.479 53 F N -1.804 118.155 119.950 0.014 0.000 2.741 53 F HA 0.508 4.905 4.527 -0.217 0.000 0.311 53 F C -1.691 174.064 175.800 -0.076 0.000 1.149 53 F CA -1.230 56.743 58.000 -0.045 0.000 0.930 53 F CB 1.315 40.299 39.000 -0.027 0.000 1.312 53 F HN 0.127 nan 8.300 nan 0.000 0.450 54 D N 1.743 122.183 120.400 0.067 0.000 2.481 54 D HA 0.483 4.993 4.640 -0.216 0.000 0.246 54 D C -1.569 174.621 176.300 -0.183 0.000 1.109 54 D CA 0.161 54.155 54.000 -0.009 0.000 0.845 54 D CB 2.194 42.962 40.800 -0.054 0.000 1.160 54 D HN 0.311 nan 8.370 nan 0.000 0.534 55 F N 0.877 120.976 119.950 0.247 0.000 2.563 55 F HA 0.355 4.753 4.527 -0.214 0.000 0.316 55 F C 0.833 176.690 175.800 0.095 0.000 1.076 55 F CA -0.693 57.414 58.000 0.178 0.000 0.921 55 F CB 2.057 41.256 39.000 0.332 0.000 1.209 55 F HN 0.082 nan 8.300 nan 0.000 0.462 56 V N -0.119 119.924 119.914 0.216 0.000 4.197 56 V HA -0.103 3.887 4.120 -0.216 0.000 0.176 56 V C 1.618 177.723 176.094 0.020 0.000 1.208 56 V CA 0.742 63.102 62.300 0.100 0.000 1.306 56 V CB 0.450 32.302 31.823 0.049 0.000 1.585 56 V HN 0.961 nan 8.190 nan 0.000 0.552 57 C N 1.961 121.249 119.300 -0.020 0.000 2.468 57 C HA 0.150 4.480 4.460 -0.216 0.000 0.277 57 C C 2.002 176.887 174.990 -0.174 0.000 1.400 57 C CA 0.548 59.523 59.018 -0.072 0.000 1.770 57 C CB -1.036 26.673 27.740 -0.052 0.000 1.905 57 C HN 0.867 nan 8.230 nan 0.000 0.519 58 R N 0.579 120.922 120.500 -0.261 0.000 3.826 58 R HA -0.221 3.989 4.340 -0.216 0.000 0.295 58 R C 0.334 176.445 176.300 -0.315 0.000 1.200 58 R CA 1.609 57.379 56.100 -0.550 0.000 0.818 58 R CB -2.637 26.872 30.300 -1.319 0.000 1.216 58 R HN 1.046 nan 8.270 nan 0.000 0.513 59 A N -0.312 122.411 122.820 -0.161 0.000 2.585 59 A HA 0.643 4.833 4.320 -0.216 0.000 0.266 59 A C 1.674 179.225 177.584 -0.055 0.000 1.178 59 A CA 0.393 52.372 52.037 -0.096 0.000 0.966 59 A CB 0.292 19.246 19.000 -0.076 0.000 1.170 59 A HN 1.534 nan 8.150 nan 0.000 0.558 60 G N -0.211 108.562 108.800 -0.044 0.000 2.153 60 G HA2 -0.259 3.571 3.960 -0.216 0.000 0.252 60 G HA3 -0.259 3.571 3.960 -0.216 0.000 0.252 60 G C 0.626 175.507 174.900 -0.032 0.000 0.994 60 G CA 0.697 45.781 45.100 -0.026 0.000 0.698 60 G HN 0.541 nan 8.290 nan 0.000 0.521 61 I N -0.162 120.386 120.570 -0.037 0.000 4.035 61 I HA 0.064 4.105 4.170 -0.216 0.000 0.321 61 I C 2.527 178.617 176.117 -0.045 0.000 1.289 61 I CA 0.902 62.181 61.300 -0.036 0.000 1.236 61 I CB 0.272 38.256 38.000 -0.027 0.000 1.076 61 I HN 0.518 nan 8.210 nan 0.000 0.418 62 C N -0.547 118.725 119.300 -0.047 0.000 2.865 62 C HA 0.519 4.849 4.460 -0.216 0.000 0.280 62 C C 1.824 176.765 174.990 -0.082 0.000 1.255 62 C CA 0.209 59.194 59.018 -0.056 0.000 1.705 62 C CB -0.331 27.386 27.740 -0.038 0.000 2.080 62 C HN 0.604 nan 8.230 nan 0.000 0.591 63 G N 1.339 110.092 108.800 -0.079 0.000 2.143 63 G HA2 -0.320 3.511 3.960 -0.216 0.000 0.248 63 G HA3 -0.320 3.511 3.960 -0.216 0.000 0.248 63 G C 0.990 175.823 174.900 -0.111 0.000 0.991 63 G CA 0.985 46.022 45.100 -0.105 0.000 0.689 63 G HN 0.872 nan 8.290 nan 0.000 0.522 64 S N -0.762 114.888 115.700 -0.083 0.000 2.414 64 S HA -0.043 4.297 4.470 -0.216 0.000 0.227 64 S C 2.348 176.862 174.600 -0.143 0.000 1.022 64 S CA 2.012 60.157 58.200 -0.092 0.000 0.958 64 S CB -0.489 62.684 63.200 -0.045 0.000 0.797 64 S HN 1.472 nan 8.310 nan 0.000 0.493 65 C N 2.115 121.326 119.300 -0.148 0.000 2.396 65 C HA 0.683 5.013 4.460 -0.216 0.000 0.334 65 C C 1.241 176.138 174.990 -0.155 0.000 1.313 65 C CA -1.178 57.680 59.018 -0.267 0.000 1.719 65 C CB -1.866 25.709 27.740 -0.274 0.000 1.893 65 C HN 0.442 nan 8.230 nan 0.000 0.589 66 G N 1.922 110.657 108.800 -0.109 0.000 2.398 66 G HA2 0.508 4.339 3.960 -0.216 0.000 0.246 66 G HA3 0.508 4.339 3.960 -0.216 0.000 0.246 66 G C -0.538 174.330 174.900 -0.053 0.000 1.289 66 G CA 0.138 45.203 45.100 -0.058 0.000 0.869 66 G HN 0.908 nan 8.290 nan 0.000 0.543 67 M N 1.241 120.833 119.600 -0.013 0.000 2.833 67 M HA 0.490 4.840 4.480 -0.216 0.000 0.270 67 M C -1.098 175.217 176.300 0.024 0.000 1.209 67 M CA -1.178 54.122 55.300 -0.000 0.000 0.826 67 M CB 1.712 34.306 32.600 -0.010 0.000 1.657 67 M HN 0.188 nan 8.290 nan 0.000 0.492 68 M N 2.749 122.363 119.600 0.024 0.000 2.146 68 M HA 0.488 4.839 4.480 -0.216 0.000 0.352 68 M C -0.996 175.328 176.300 0.041 0.000 1.343 68 M CA -0.043 55.277 55.300 0.033 0.000 1.115 68 M CB -0.150 32.461 32.600 0.020 0.000 1.657 68 M HN 0.616 nan 8.290 nan 0.000 0.471 69 I N 4.531 125.136 120.570 0.058 0.000 2.420 69 I HA 0.212 4.252 4.170 -0.216 0.000 0.282 69 I C -0.074 176.094 176.117 0.086 0.000 1.019 69 I CA -0.617 60.714 61.300 0.051 0.000 1.130 69 I CB 0.997 39.057 38.000 0.099 0.000 1.262 69 I HN 0.658 nan 8.210 nan 0.000 0.454 70 N N 5.044 123.763 118.700 0.032 0.000 2.725 70 N HA -0.202 4.409 4.740 -0.216 0.000 0.251 70 N C 0.904 176.460 175.510 0.077 0.000 1.031 70 N CA 1.452 54.539 53.050 0.061 0.000 0.720 70 N CB -0.894 37.685 38.487 0.153 0.000 0.930 70 N HN 1.127 nan 8.380 nan 0.000 0.543 71 G N -1.997 106.836 108.800 0.055 0.000 2.199 71 G HA2 -0.339 3.492 3.960 -0.216 0.000 0.254 71 G HA3 -0.339 3.492 3.960 -0.216 0.000 0.254 71 G C -0.056 174.873 174.900 0.048 0.000 0.982 71 G CA 0.430 45.557 45.100 0.046 0.000 0.632 71 G HN 0.409 nan 8.290 nan 0.000 0.529 72 R N 0.685 121.224 120.500 0.064 0.000 2.534 72 R HA 0.468 4.679 4.340 -0.216 0.000 0.301 72 R C -2.753 173.583 176.300 0.059 0.000 0.961 72 R CA -2.299 53.836 56.100 0.059 0.000 0.871 72 R CB 1.921 32.261 30.300 0.065 0.000 1.170 72 R HN 0.148 nan 8.270 nan 0.000 0.446 73 P HA 0.120 nan 4.420 nan 0.000 0.271 73 P C -0.812 176.517 177.300 0.050 0.000 1.226 73 P CA 0.106 63.236 63.100 0.049 0.000 0.765 73 P CB 0.877 32.608 31.700 0.053 0.000 0.835 74 S N 2.319 118.049 115.700 0.051 0.000 2.638 74 S HA 0.447 4.787 4.470 -0.216 0.000 0.274 74 S C -0.441 174.187 174.600 0.046 0.000 1.157 74 S CA -0.858 57.374 58.200 0.053 0.000 0.826 74 S CB 1.045 64.294 63.200 0.082 0.000 1.139 74 S HN 0.268 nan 8.310 nan 0.000 0.474 75 L N 2.218 123.468 121.223 0.046 0.000 2.283 75 L HA 0.359 4.569 4.340 -0.216 0.000 0.287 75 L C 1.498 178.427 176.870 0.100 0.000 1.073 75 L CA -0.469 54.400 54.840 0.048 0.000 0.822 75 L CB 0.701 42.780 42.059 0.033 0.000 1.186 75 L HN 1.021 nan 8.230 nan 0.000 0.436 76 A N 2.785 125.682 122.820 0.128 0.000 1.978 76 A HA -0.217 3.974 4.320 -0.216 0.000 0.220 76 A C 2.198 179.962 177.584 0.300 0.000 1.170 76 A CA 1.933 54.103 52.037 0.221 0.000 0.636 76 A CB -0.768 18.384 19.000 0.254 0.000 0.810 76 A HN 0.979 nan 8.150 nan 0.000 0.448 77 C N -2.201 117.304 119.300 0.342 0.000 2.456 77 C HA 0.253 4.583 4.460 -0.216 0.000 0.279 77 C C 2.148 177.188 174.990 0.083 0.000 1.427 77 C CA 0.764 59.894 59.018 0.186 0.000 1.778 77 C CB -1.280 26.493 27.740 0.055 0.000 1.842 77 C HN 0.553 nan 8.230 nan 0.000 0.531 78 R N 0.541 121.094 120.500 0.089 0.000 2.472 78 R HA 0.175 4.385 4.340 -0.216 0.000 0.279 78 R C -0.389 175.954 176.300 0.072 0.000 0.953 78 R CA 0.045 56.178 56.100 0.055 0.000 1.088 78 R CB 0.245 30.564 30.300 0.032 0.000 1.197 78 R HN 0.453 nan 8.270 nan 0.000 0.536 79 T N 1.442 116.064 114.554 0.114 0.000 2.767 79 T HA 0.367 4.587 4.350 -0.216 0.000 0.284 79 T C -0.315 174.487 174.700 0.171 0.000 0.973 79 T CA -0.366 61.826 62.100 0.152 0.000 0.996 79 T CB 1.467 70.465 68.868 0.218 0.000 0.927 79 T HN 0.072 nan 8.240 nan 0.000 0.456 80 L N 3.225 124.538 121.223 0.150 0.000 2.307 80 L HA 0.308 4.519 4.340 -0.216 0.000 0.282 80 L C 2.124 179.149 176.870 0.258 0.000 1.051 80 L CA -0.717 54.206 54.840 0.139 0.000 0.804 80 L CB 1.310 43.404 42.059 0.059 0.000 1.197 80 L HN 0.817 nan 8.230 nan 0.000 0.431 81 T N -1.695 112.998 114.554 0.231 0.000 2.881 81 T HA -0.197 4.024 4.350 -0.216 0.000 0.270 81 T C 1.644 176.517 174.700 0.289 0.000 1.068 81 T CA 1.085 63.368 62.100 0.305 0.000 1.131 81 T CB -0.094 68.847 68.868 0.122 0.000 0.871 81 T HN 0.628 nan 8.240 nan 0.000 0.479 82 K N 1.280 121.764 120.400 0.139 0.000 2.152 82 K HA -0.171 4.020 4.320 -0.216 0.000 0.206 82 K C 1.218 177.827 176.600 0.014 0.000 1.048 82 K CA 1.723 58.051 56.287 0.068 0.000 0.933 82 K CB -0.321 32.196 32.500 0.029 0.000 0.721 82 K HN 0.263 nan 8.250 nan 0.000 0.447 83 D N 0.025 120.376 120.400 -0.082 0.000 2.378 83 D HA -0.063 4.447 4.640 -0.216 0.000 0.227 83 D C -0.458 175.553 176.300 -0.481 0.000 1.012 83 D CA 0.641 54.460 54.000 -0.302 0.000 0.905 83 D CB -0.044 40.496 40.800 -0.433 0.000 0.895 83 D HN 0.147 nan 8.370 nan 0.000 0.532 84 F N 1.114 121.064 119.950 0.001 0.000 2.318 84 F HA 0.167 4.567 4.527 -0.213 0.000 0.356 84 F C 0.742 176.541 175.800 -0.002 0.000 1.109 84 F CA -1.088 56.912 58.000 -0.000 0.000 1.234 84 F CB 0.657 39.657 39.000 0.000 0.000 1.545 84 F HN -0.348 nan 8.300 nan 0.000 0.534 85 E N 2.836 123.083 120.200 0.079 0.000 1.881 85 E HA 0.042 4.263 4.350 -0.216 0.000 0.264 85 E C 0.242 176.884 176.600 0.071 0.000 1.243 85 E CA 0.842 57.277 56.400 0.057 0.000 0.965 85 E CB -0.024 29.687 29.700 0.018 0.000 1.055 85 E HN 0.626 nan 8.360 nan 0.000 0.412 86 D N 2.548 122.995 120.400 0.078 0.000 2.404 86 D HA -0.079 4.431 4.640 -0.216 0.000 0.754 86 D C 0.995 177.324 176.300 0.048 0.000 0.396 86 D CA 0.993 55.027 54.000 0.058 0.000 1.253 86 D CB -0.682 40.158 40.800 0.067 0.000 1.156 86 D HN 0.602 nan 8.370 nan 0.000 0.335 87 G N 0.948 109.791 108.800 0.071 0.000 2.205 87 G HA2 -0.252 3.579 3.960 -0.216 0.000 0.261 87 G HA3 -0.252 3.579 3.960 -0.216 0.000 0.261 87 G C 0.220 175.118 174.900 -0.003 0.000 0.980 87 G CA 0.650 45.773 45.100 0.039 0.000 0.632 87 G HN 0.617 nan 8.290 nan 0.000 0.533 88 V N 1.971 121.879 119.914 -0.010 0.000 2.347 88 V HA 0.637 4.627 4.120 -0.216 0.000 0.280 88 V C 0.389 176.409 176.094 -0.123 0.000 1.021 88 V CA -0.521 61.746 62.300 -0.056 0.000 0.847 88 V CB 1.412 33.210 31.823 -0.041 0.000 0.990 88 V HN 0.317 nan 8.190 nan 0.000 0.444 89 I N 3.904 124.359 120.570 -0.192 0.000 2.406 89 I HA 0.441 4.482 4.170 -0.216 0.000 0.290 89 I C 0.069 176.077 176.117 -0.182 0.000 0.999 89 I CA -0.178 60.926 61.300 -0.325 0.000 1.124 89 I CB 2.110 39.817 38.000 -0.488 0.000 1.289 89 I HN 0.456 nan 8.210 nan 0.000 0.441 90 T N 7.288 121.753 114.554 -0.147 0.000 2.779 90 T HA 0.589 4.809 4.350 -0.216 0.000 0.280 90 T C -0.265 174.434 174.700 -0.002 0.000 0.987 90 T CA -0.446 61.618 62.100 -0.059 0.000 0.966 90 T CB 0.923 69.741 68.868 -0.084 0.000 0.933 90 T HN 0.275 nan 8.240 nan 0.000 0.442 91 L N 4.573 125.842 121.223 0.078 0.000 2.313 91 L HA 0.655 4.865 4.340 -0.216 0.000 0.283 91 L C -0.640 176.340 176.870 0.183 0.000 1.013 91 L CA -0.834 54.063 54.840 0.095 0.000 0.816 91 L CB 1.255 43.357 42.059 0.072 0.000 1.236 91 L HN 0.369 nan 8.230 nan 0.000 0.419 92 L N 4.305 125.597 121.223 0.114 0.000 2.354 92 L HA 0.644 4.855 4.340 -0.216 0.000 0.264 92 L C -2.336 174.524 176.870 -0.017 0.000 1.008 92 L CA -1.922 52.948 54.840 0.050 0.000 0.819 92 L CB 2.867 44.918 42.059 -0.014 0.000 1.339 92 L HN 0.350 nan 8.230 nan 0.000 0.420 93 P HA 0.140 nan 4.420 nan 0.000 0.274 93 P C -0.774 176.496 177.300 -0.050 0.000 1.246 93 P CA -0.420 62.654 63.100 -0.045 0.000 0.795 93 P CB 0.837 32.515 31.700 -0.037 0.000 1.006 94 L N 2.717 123.948 121.223 0.015 0.000 2.455 94 L HA 0.157 4.367 4.340 -0.216 0.000 0.272 94 L C -1.341 175.581 176.870 0.086 0.000 1.174 94 L CA -1.443 53.444 54.840 0.078 0.000 0.869 94 L CB -0.155 42.010 42.059 0.176 0.000 1.130 94 L HN 0.310 nan 8.230 nan 0.000 0.474 95 P HA 0.150 nan 4.420 nan 0.000 0.279 95 P C 0.109 177.335 177.300 -0.123 0.000 1.282 95 P CA -0.033 63.034 63.100 -0.056 0.000 0.788 95 P CB 1.004 32.654 31.700 -0.083 0.000 1.139 96 A N -2.489 120.196 122.820 -0.225 0.000 2.979 96 A HA -0.196 3.995 4.320 -0.216 0.000 0.260 96 A C -0.217 176.887 177.584 -0.800 0.000 1.282 96 A CA 1.083 52.831 52.037 -0.482 0.000 0.971 96 A CB -2.776 15.858 19.000 -0.609 0.000 1.124 96 A HN 0.365 nan 8.150 nan 0.000 0.826 97 F N -1.007 118.840 119.950 -0.171 0.000 2.588 97 F HA 0.571 4.965 4.527 -0.221 0.000 0.314 97 F C 0.283 176.053 175.800 -0.049 0.000 1.069 97 F CA -0.637 57.282 58.000 -0.136 0.000 0.931 97 F CB 1.397 40.336 39.000 -0.101 0.000 1.260 97 F HN 0.169 nan 8.300 nan 0.000 0.465 98 K N 2.198 122.720 120.400 0.205 0.000 2.416 98 K HA 0.321 4.511 4.320 -0.216 0.000 0.283 98 K C -0.769 175.907 176.600 0.127 0.000 1.037 98 K CA -0.453 55.914 56.287 0.135 0.000 0.995 98 K CB 0.460 33.036 32.500 0.127 0.000 0.938 98 K HN 0.603 nan 8.250 nan 0.000 0.475 99 L N 6.122 127.409 121.223 0.107 0.000 2.367 99 L HA 0.148 4.358 4.340 -0.216 0.000 0.275 99 L C 0.515 177.430 176.870 0.076 0.000 1.129 99 L CA 0.550 55.453 54.840 0.106 0.000 0.839 99 L CB 0.681 42.830 42.059 0.149 0.000 1.133 99 L HN 0.817 nan 8.230 nan 0.000 0.453 100 I N 2.491 123.096 120.570 0.059 0.000 2.681 100 I HA 0.188 4.229 4.170 -0.216 0.000 0.247 100 I C 0.353 176.473 176.117 0.005 0.000 1.091 100 I CA 0.083 61.398 61.300 0.026 0.000 1.442 100 I CB 0.099 38.110 38.000 0.019 0.000 1.219 100 I HN 0.566 nan 8.210 nan 0.000 0.451 101 K N 0.465 120.884 120.400 0.032 0.000 2.600 101 K HA 0.116 4.307 4.320 -0.216 0.000 0.262 101 K C -1.245 175.410 176.600 0.091 0.000 0.935 101 K CA -0.478 55.824 56.287 0.025 0.000 0.866 101 K CB 1.280 33.766 32.500 -0.024 0.000 1.354 101 K HN 0.079 nan 8.250 nan 0.000 0.419 102 D N 1.000 121.488 120.400 0.147 0.000 4.207 102 D HA -0.318 4.192 4.640 -0.216 0.000 0.160 102 D C 0.909 177.386 176.300 0.295 0.000 0.724 102 D CA 2.230 56.361 54.000 0.218 0.000 1.104 102 D CB -0.531 40.345 40.800 0.127 0.000 0.509 102 D HN 0.557 nan 8.370 nan 0.000 0.475 103 L N -0.007 121.341 121.223 0.209 0.000 2.607 103 L HA 0.181 4.392 4.340 -0.216 0.000 0.228 103 L C 0.968 177.894 176.870 0.094 0.000 1.123 103 L CA 0.060 54.998 54.840 0.163 0.000 0.890 103 L CB 0.269 42.433 42.059 0.175 0.000 1.103 103 L HN 0.027 nan 8.230 nan 0.000 0.468 104 S N 1.009 116.759 115.700 0.083 0.000 2.438 104 S HA 0.529 4.869 4.470 -0.216 0.000 0.293 104 S C -0.297 174.323 174.600 0.034 0.000 1.141 104 S CA -0.631 57.590 58.200 0.033 0.000 1.080 104 S CB 0.896 64.103 63.200 0.011 0.000 0.978 104 S HN 0.094 nan 8.310 nan 0.000 0.479 105 V N 1.935 121.852 119.914 0.006 0.000 3.126 105 V HA 0.675 4.665 4.120 -0.216 0.000 0.314 105 V C -0.782 175.310 176.094 -0.004 0.000 1.138 105 V CA -1.065 61.250 62.300 0.024 0.000 1.034 105 V CB 1.967 33.816 31.823 0.044 0.000 1.075 105 V HN 0.700 nan 8.190 nan 0.000 0.442 106 D N 1.543 121.974 120.400 0.052 0.000 2.479 106 D HA 0.344 4.854 4.640 -0.216 0.000 0.218 106 D C 1.208 177.548 176.300 0.067 0.000 1.131 106 D CA 0.552 54.592 54.000 0.067 0.000 0.916 106 D CB 1.141 42.013 40.800 0.120 0.000 1.022 106 D HN 0.923 nan 8.370 nan 0.000 0.515 107 T N -0.662 113.824 114.554 -0.114 0.000 2.976 107 T HA 0.081 4.301 4.350 -0.216 0.000 0.257 107 T C 2.011 176.888 174.700 0.295 0.000 1.051 107 T CA 0.589 62.559 62.100 -0.217 0.000 1.141 107 T CB -0.222 68.387 68.868 -0.433 0.000 0.881 107 T HN 0.225 nan 8.240 nan 0.000 0.461 108 G N 2.240 111.144 108.800 0.173 0.000 2.476 108 G HA2 -0.255 3.576 3.960 -0.216 0.000 0.218 108 G HA3 -0.255 3.576 3.960 -0.216 0.000 0.218 108 G C 1.693 176.736 174.900 0.239 0.000 1.164 108 G CA 0.811 46.030 45.100 0.199 0.000 0.768 108 G HN 0.494 nan 8.290 nan 0.000 0.560 109 N N -0.655 118.168 118.700 0.205 0.000 2.409 109 N HA -0.065 4.546 4.740 -0.216 0.000 0.179 109 N C 1.719 177.339 175.510 0.182 0.000 1.032 109 N CA 0.751 53.901 53.050 0.166 0.000 0.898 109 N CB -0.218 38.346 38.487 0.128 0.000 0.971 109 N HN 0.631 nan 8.380 nan 0.000 0.441 110 W N 0.934 122.317 121.300 0.137 0.000 2.418 110 W HA 0.032 4.562 4.660 -0.216 0.000 0.292 110 W C 1.588 178.108 176.519 0.003 0.000 1.213 110 W CA 0.747 58.139 57.345 0.078 0.000 1.283 110 W CB -0.458 29.103 29.460 0.167 0.000 1.119 110 W HN -0.145 nan 8.180 nan 0.000 0.542 111 F N 1.350 121.424 119.950 0.206 0.000 2.146 111 F HA -0.211 4.185 4.527 -0.218 0.000 0.298 111 F C 2.242 177.965 175.800 -0.128 0.000 1.096 111 F CA 1.812 59.818 58.000 0.009 0.000 1.275 111 F CB -1.009 38.095 39.000 0.174 0.000 1.008 111 F HN -0.160 nan 8.300 nan 0.000 0.480 112 N N 0.101 118.872 118.700 0.119 0.000 2.166 112 N HA -0.122 4.488 4.740 -0.216 0.000 0.186 112 N C 2.199 177.678 175.510 -0.050 0.000 1.019 112 N CA 1.324 54.408 53.050 0.056 0.000 0.856 112 N CB -1.079 37.449 38.487 0.069 0.000 0.993 112 N HN 0.334 nan 8.380 nan 0.000 0.426 113 G N 0.923 109.626 108.800 -0.162 0.000 2.408 113 G HA2 -0.227 3.603 3.960 -0.216 0.000 0.217 113 G HA3 -0.227 3.603 3.960 -0.216 0.000 0.217 113 G C 1.463 176.151 174.900 -0.354 0.000 1.150 113 G CA 0.595 45.554 45.100 -0.236 0.000 0.776 113 G HN 0.254 nan 8.290 nan 0.000 0.542 114 M N 0.849 120.088 119.600 -0.602 0.000 2.099 114 M HA -0.062 4.289 4.480 -0.216 0.000 0.262 114 M C 2.587 178.717 176.300 -0.282 0.000 1.067 114 M CA 1.732 56.663 55.300 -0.615 0.000 1.124 114 M CB -0.201 31.802 32.600 -0.995 0.000 1.353 114 M HN 0.208 nan 8.290 nan 0.000 0.410 115 S N 0.754 116.366 115.700 -0.147 0.000 2.383 115 S HA -0.201 4.139 4.470 -0.216 0.000 0.229 115 S C 1.743 176.297 174.600 -0.076 0.000 1.030 115 S CA 1.503 59.679 58.200 -0.040 0.000 1.002 115 S CB -0.315 62.937 63.200 0.086 0.000 0.829 115 S HN 0.600 nan 8.310 nan 0.000 0.467 116 Q N 0.290 120.080 119.800 -0.017 0.000 2.083 116 Q HA 0.001 4.211 4.340 -0.216 0.000 0.198 116 Q C 2.416 178.374 176.000 -0.070 0.000 0.969 116 Q CA 0.785 56.627 55.803 0.066 0.000 0.838 116 Q CB -0.138 28.663 28.738 0.105 0.000 0.900 116 Q HN 0.415 nan 8.270 nan 0.000 0.436 117 R N 0.815 121.239 120.500 -0.125 0.000 2.105 117 R HA -0.127 4.083 4.340 -0.216 0.000 0.239 117 R C 1.809 178.009 176.300 -0.166 0.000 1.135 117 R CA 1.668 57.685 56.100 -0.138 0.000 0.967 117 R CB 0.002 30.196 30.300 -0.177 0.000 0.861 117 R HN 0.285 nan 8.270 nan 0.000 0.442 118 V N -1.708 118.078 119.914 -0.214 0.000 3.444 118 V HA 0.212 4.203 4.120 -0.216 0.000 0.308 118 V C -0.360 175.490 176.094 -0.407 0.000 1.371 118 V CA -0.048 62.118 62.300 -0.224 0.000 1.141 118 V CB -0.418 31.316 31.823 -0.147 0.000 1.037 118 V HN 0.324 nan 8.190 nan 0.000 0.433 119 E N 0.708 120.535 120.200 -0.621 0.000 2.222 119 E HA -0.225 3.995 4.350 -0.216 0.000 0.189 119 E C 0.454 176.081 176.600 -1.621 0.000 1.415 119 E CA 0.732 56.293 56.400 -1.399 0.000 0.689 119 E CB -1.366 27.900 29.700 -0.724 0.000 1.107 119 E HN 0.722 nan 8.360 nan 0.000 0.350 120 S N 1.107 116.122 115.700 -1.141 0.000 4.117 120 S HA 0.241 4.582 4.470 -0.216 0.000 0.191 120 S C -0.664 173.676 174.600 -0.434 0.000 1.308 120 S CA -0.120 57.701 58.200 -0.633 0.000 0.906 120 S CB -0.541 62.644 63.200 -0.025 0.000 1.565 120 S HN 0.409 nan 8.310 nan 0.000 0.439 121 W N 1.790 122.669 121.300 -0.701 0.000 3.059 121 W HA 0.508 5.037 4.660 -0.217 0.000 0.329 121 W C -1.398 174.956 176.519 -0.275 0.000 1.246 121 W CA -1.341 55.816 57.345 -0.315 0.000 1.190 121 W CB 0.065 29.438 29.460 -0.145 0.000 1.423 121 W HN -0.135 nan 8.180 nan 0.000 0.571 122 I N 3.288 124.061 120.570 0.339 0.000 2.598 122 I HA 0.009 4.050 4.170 -0.216 0.000 0.284 122 I C 0.431 176.749 176.117 0.335 0.000 1.140 122 I CA 0.102 61.616 61.300 0.357 0.000 1.420 122 I CB -0.445 37.737 38.000 0.303 0.000 1.387 122 I HN 0.546 nan 8.210 nan 0.000 0.553 123 H N 5.790 124.945 119.070 0.143 0.000 2.597 123 H HA 0.644 5.070 4.556 -0.216 0.000 0.303 123 H C -0.322 175.071 175.328 0.108 0.000 1.057 123 H CA -0.643 55.479 56.048 0.123 0.000 1.261 123 H CB 1.530 31.313 29.762 0.035 0.000 1.397 123 H HN 0.732 nan 8.280 nan 0.000 0.461 124 A N 2.774 125.696 122.820 0.170 0.000 2.520 124 A HA 0.166 4.356 4.320 -0.216 0.000 0.298 124 A C 0.497 178.134 177.584 0.089 0.000 1.051 124 A CA -0.746 51.371 52.037 0.133 0.000 0.690 124 A CB 2.012 21.097 19.000 0.141 0.000 1.281 124 A HN 0.589 nan 8.150 nan 0.000 0.402 125 Q N 0.598 120.444 119.800 0.078 0.000 2.123 125 Q HA -0.068 4.142 4.340 -0.216 0.000 0.199 125 Q C 0.331 176.362 176.000 0.050 0.000 0.966 125 Q CA 1.641 57.477 55.803 0.056 0.000 0.845 125 Q CB -0.142 28.626 28.738 0.050 0.000 0.907 125 Q HN 0.794 nan 8.270 nan 0.000 0.439 126 K N 0.052 120.491 120.400 0.064 0.000 2.318 126 K HA 0.522 4.712 4.320 -0.216 0.000 0.249 126 K C -0.885 175.766 176.600 0.085 0.000 0.942 126 K CA -0.570 55.756 56.287 0.065 0.000 0.808 126 K CB 1.862 34.403 32.500 0.068 0.000 1.189 126 K HN -0.256 nan 8.250 nan 0.000 0.428 127 E N 1.971 122.214 120.200 0.071 0.000 2.194 127 E HA 0.051 4.271 4.350 -0.216 0.000 0.284 127 E C -0.937 175.733 176.600 0.116 0.000 1.035 127 E CA -0.651 55.800 56.400 0.085 0.000 0.836 127 E CB 0.643 30.370 29.700 0.044 0.000 1.070 127 E HN 0.433 nan 8.360 nan 0.000 0.401 128 H N 2.363 121.462 119.070 0.047 0.000 2.764 128 H HA -0.040 4.386 4.556 -0.216 0.000 0.341 128 H C -0.287 175.061 175.328 0.034 0.000 1.072 128 H CA -0.005 56.071 56.048 0.047 0.000 1.444 128 H CB 0.551 30.354 29.762 0.068 0.000 1.458 128 H HN 0.360 nan 8.280 nan 0.000 0.572 129 D N 4.390 124.577 120.400 -0.354 0.000 2.434 129 D HA -0.083 4.428 4.640 -0.216 0.000 0.252 129 D C 1.460 177.660 176.300 -0.167 0.000 1.185 129 D CA 0.017 53.884 54.000 -0.222 0.000 0.886 129 D CB 0.291 40.954 40.800 -0.228 0.000 1.148 129 D HN 0.718 nan 8.370 nan 0.000 0.483 130 I N 1.300 121.840 120.570 -0.051 0.000 3.334 130 I HA -0.094 3.947 4.170 -0.216 0.000 0.282 130 I C 1.278 177.389 176.117 -0.010 0.000 1.313 130 I CA 0.341 61.640 61.300 -0.002 0.000 1.396 130 I CB -0.152 37.856 38.000 0.014 0.000 1.054 130 I HN 0.158 nan 8.210 nan 0.000 0.495 131 S N -0.436 115.243 115.700 -0.035 0.000 2.556 131 S HA 0.289 4.629 4.470 -0.216 0.000 0.216 131 S C 0.611 175.195 174.600 -0.026 0.000 0.970 131 S CA -0.524 57.661 58.200 -0.024 0.000 0.912 131 S CB -0.034 63.151 63.200 -0.026 0.000 0.790 131 S HN 0.460 nan 8.310 nan 0.000 0.504 132 K N 0.579 120.949 120.400 -0.050 0.000 2.280 132 K HA 0.480 4.670 4.320 -0.216 0.000 0.234 132 K C -0.529 176.087 176.600 0.028 0.000 1.028 132 K CA -1.083 55.181 56.287 -0.037 0.000 0.882 132 K CB 0.597 33.033 32.500 -0.106 0.000 1.194 132 K HN 0.027 nan 8.250 nan 0.000 0.458 133 L N 2.998 124.259 121.223 0.064 0.000 2.514 133 L HA -0.038 4.172 4.340 -0.216 0.000 0.280 133 L C 1.020 178.028 176.870 0.229 0.000 1.223 133 L CA 0.723 55.628 54.840 0.109 0.000 0.864 133 L CB -0.157 41.954 42.059 0.087 0.000 1.118 133 L HN 0.761 nan 8.230 nan 0.000 0.494 134 E N 3.666 123.972 120.200 0.177 0.000 2.408 134 E HA 0.051 4.272 4.350 -0.216 0.000 0.259 134 E C -0.484 176.159 176.600 0.072 0.000 1.110 134 E CA -0.447 56.056 56.400 0.173 0.000 0.929 134 E CB 0.633 30.395 29.700 0.104 0.000 0.971 134 E HN 0.469 nan 8.360 nan 0.000 0.438 135 E N 1.361 121.479 120.200 -0.137 0.000 2.360 135 E HA 0.106 4.326 4.350 -0.216 0.000 0.269 135 E C -0.191 176.375 176.600 -0.056 0.000 1.022 135 E CA -0.130 56.170 56.400 -0.167 0.000 0.887 135 E CB 0.715 30.225 29.700 -0.316 0.000 0.990 135 E HN 0.239 nan 8.360 nan 0.000 0.426 136 R N 2.202 122.679 120.500 -0.038 0.000 2.543 136 R HA 0.262 4.472 4.340 -0.216 0.000 0.277 136 R C -0.068 176.206 176.300 -0.044 0.000 1.074 136 R CA 0.038 56.125 56.100 -0.021 0.000 1.076 136 R CB 0.511 30.805 30.300 -0.011 0.000 0.993 136 R HN 0.370 nan 8.270 nan 0.000 0.459 137 I N 2.060 122.617 120.570 -0.021 0.000 2.619 137 I HA 0.154 4.194 4.170 -0.216 0.000 0.292 137 I C -0.084 176.027 176.117 -0.010 0.000 1.100 137 I CA -0.925 60.358 61.300 -0.028 0.000 1.043 137 I CB 1.961 39.966 38.000 0.007 0.000 1.239 137 I HN 0.501 nan 8.210 nan 0.000 0.420 138 E N 7.142 127.333 120.200 -0.014 0.000 2.415 138 E HA 0.076 4.296 4.350 -0.216 0.000 0.263 138 E C -1.490 175.109 176.600 -0.002 0.000 0.995 138 E CA -1.449 54.947 56.400 -0.008 0.000 0.915 138 E CB 0.665 30.360 29.700 -0.009 0.000 0.951 138 E HN 0.322 nan 8.360 nan 0.000 0.449 139 P HA -0.192 nan 4.420 nan 0.000 0.216 139 P C 0.584 177.882 177.300 -0.002 0.000 1.150 139 P CA 1.373 64.469 63.100 -0.005 0.000 0.843 139 P CB 0.457 32.151 31.700 -0.011 0.000 0.787 140 E N -0.136 120.063 120.200 -0.002 0.000 2.110 140 E HA -0.103 4.118 4.350 -0.216 0.000 0.193 140 E C 2.188 178.791 176.600 0.005 0.000 0.988 140 E CA 0.895 57.294 56.400 -0.000 0.000 0.804 140 E CB -1.147 28.550 29.700 -0.004 0.000 0.745 140 E HN 0.075 nan 8.360 nan 0.000 0.458 141 V N 1.067 120.984 119.914 0.004 0.000 2.307 141 V HA -0.257 3.733 4.120 -0.216 0.000 0.245 141 V C 2.258 178.368 176.094 0.027 0.000 1.045 141 V CA 1.770 64.075 62.300 0.008 0.000 1.024 141 V CB -0.876 30.949 31.823 0.004 0.000 0.651 141 V HN 0.368 nan 8.190 nan 0.000 0.449 142 A N -0.510 122.331 122.820 0.034 0.000 1.908 142 A HA -0.322 3.869 4.320 -0.216 0.000 0.218 142 A C 2.174 179.801 177.584 0.071 0.000 1.181 142 A CA 2.296 54.365 52.037 0.054 0.000 0.627 142 A CB -0.571 18.450 19.000 0.035 0.000 0.818 142 A HN 0.527 nan 8.150 nan 0.000 0.445 143 Q N 0.006 119.836 119.800 0.050 0.000 2.084 143 Q HA -0.154 4.056 4.340 -0.216 0.000 0.202 143 Q C 1.866 177.933 176.000 0.112 0.000 0.978 143 Q CA 2.151 58.004 55.803 0.084 0.000 0.844 143 Q CB -0.331 28.431 28.738 0.040 0.000 0.898 143 Q HN 0.775 nan 8.270 nan 0.000 0.426 144 E N -1.073 119.157 120.200 0.049 0.000 2.051 144 E HA -0.145 4.076 4.350 -0.216 0.000 0.192 144 E C 1.972 178.572 176.600 -0.000 0.000 0.991 144 E CA 1.398 57.804 56.400 0.010 0.000 0.799 144 E CB -0.007 29.679 29.700 -0.024 0.000 0.748 144 E HN 0.182 nan 8.360 nan 0.000 0.449 145 V N 1.219 121.143 119.914 0.016 0.000 2.343 145 V HA -0.255 3.735 4.120 -0.216 0.000 0.247 145 V C 2.047 178.137 176.094 -0.007 0.000 1.051 145 V CA 1.817 64.107 62.300 -0.017 0.000 1.036 145 V CB -0.532 31.296 31.823 0.008 0.000 0.654 145 V HN 0.248 nan 8.190 nan 0.000 0.451 146 F N 1.324 121.237 119.950 -0.061 0.000 2.126 146 F HA -0.231 4.167 4.527 -0.216 0.000 0.299 146 F C 2.489 178.254 175.800 -0.058 0.000 1.096 146 F CA 2.320 60.286 58.000 -0.056 0.000 1.255 146 F CB -0.386 38.590 39.000 -0.039 0.000 0.997 146 F HN 0.264 nan 8.300 nan 0.000 0.479 147 E N 0.319 120.453 120.200 -0.111 0.000 2.097 147 E HA -0.246 3.974 4.350 -0.216 0.000 0.196 147 E C 2.142 178.586 176.600 -0.260 0.000 1.000 147 E CA 1.983 58.266 56.400 -0.196 0.000 0.804 147 E CB -0.344 29.326 29.700 -0.050 0.000 0.740 147 E HN 0.570 nan 8.360 nan 0.000 0.454 148 L N 0.130 121.231 121.223 -0.204 0.000 2.341 148 L HA -0.022 4.188 4.340 -0.216 0.000 0.214 148 L C 1.918 178.652 176.870 -0.226 0.000 1.115 148 L CA 0.477 55.205 54.840 -0.187 0.000 0.820 148 L CB -0.081 41.885 42.059 -0.155 0.000 0.944 148 L HN 0.084 nan 8.230 nan 0.000 0.452 149 D N 0.512 120.744 120.400 -0.280 0.000 2.363 149 D HA -0.081 4.430 4.640 -0.216 0.000 0.220 149 D C 2.073 178.187 176.300 -0.309 0.000 0.994 149 D CA 0.533 54.377 54.000 -0.261 0.000 0.890 149 D CB 0.205 40.886 40.800 -0.198 0.000 0.906 149 D HN 0.096 nan 8.370 nan 0.000 0.530 150 R N -0.562 119.676 120.500 -0.436 0.000 2.280 150 R HA 0.033 4.244 4.340 -0.216 0.000 0.207 150 R C 0.819 176.985 176.300 -0.223 0.000 1.043 150 R CA -0.077 55.779 56.100 -0.407 0.000 1.006 150 R CB -0.501 29.510 30.300 -0.483 0.000 0.885 150 R HN 0.171 nan 8.270 nan 0.000 0.467 151 C N 2.062 121.258 119.300 -0.173 0.000 2.523 151 C HA 0.001 4.331 4.460 -0.216 0.000 0.406 151 C C 1.841 176.754 174.990 -0.129 0.000 1.449 151 C CA -0.358 58.591 59.018 -0.116 0.000 1.588 151 C CB -0.670 27.031 27.740 -0.066 0.000 2.514 151 C HN 0.584 nan 8.230 nan 0.000 0.606 152 I N 1.437 121.924 120.570 -0.139 0.000 3.891 152 I HA 0.313 4.354 4.170 -0.216 0.000 0.331 152 I C 0.719 176.673 176.117 -0.272 0.000 1.406 152 I CA -0.077 61.126 61.300 -0.162 0.000 1.139 152 I CB -0.692 37.234 38.000 -0.122 0.000 1.056 152 I HN 0.802 nan 8.210 nan 0.000 0.399 153 E N 1.050 121.015 120.200 -0.392 0.000 2.269 153 E HA -0.269 3.951 4.350 -0.216 0.000 0.223 153 E C 1.302 177.414 176.600 -0.813 0.000 1.244 153 E CA 0.552 56.361 56.400 -0.985 0.000 0.713 153 E CB -1.527 27.450 29.700 -1.206 0.000 1.178 153 E HN 0.933 nan 8.360 nan 0.000 0.370 154 C N -2.366 116.738 119.300 -0.326 0.000 2.495 154 C HA 0.363 4.694 4.460 -0.216 0.000 0.275 154 C C 2.027 177.012 174.990 -0.008 0.000 1.392 154 C CA 0.380 59.306 59.018 -0.153 0.000 1.766 154 C CB -0.569 27.125 27.740 -0.077 0.000 1.933 154 C HN 0.940 nan 8.230 nan 0.000 0.519 155 G N -0.448 108.502 108.800 0.252 0.000 2.179 155 G HA2 -0.338 3.492 3.960 -0.216 0.000 0.260 155 G HA3 -0.338 3.492 3.960 -0.216 0.000 0.260 155 G C 0.795 175.895 174.900 0.332 0.000 0.977 155 G CA 0.460 45.856 45.100 0.493 0.000 0.641 155 G HN 0.603 nan 8.290 nan 0.000 0.533 156 C N 0.502 119.907 119.300 0.176 0.000 2.413 156 C HA -0.099 4.232 4.460 -0.216 0.000 0.277 156 C C 3.232 178.288 174.990 0.111 0.000 1.265 156 C CA 1.861 60.950 59.018 0.119 0.000 1.752 156 C CB -1.579 26.199 27.740 0.064 0.000 1.998 156 C HN 1.107 nan 8.230 nan 0.000 0.489 157 C N -0.387 118.987 119.300 0.124 0.000 2.481 157 C HA 0.129 4.459 4.460 -0.216 0.000 0.275 157 C C 2.332 177.359 174.990 0.062 0.000 1.419 157 C CA 0.228 59.302 59.018 0.094 0.000 1.773 157 C CB -1.498 26.304 27.740 0.103 0.000 1.862 157 C HN 0.501 nan 8.230 nan 0.000 0.530 158 I N 2.371 122.972 120.570 0.052 0.000 2.339 158 I HA 0.012 4.052 4.170 -0.216 0.000 0.245 158 I C 2.956 178.960 176.117 -0.188 0.000 1.096 158 I CA 1.759 62.962 61.300 -0.163 0.000 1.408 158 I CB -1.689 36.069 38.000 -0.404 0.000 1.092 158 I HN 0.365 nan 8.210 nan 0.000 0.423 159 A N 0.734 123.526 122.820 -0.046 0.000 2.014 159 A HA 0.080 4.271 4.320 -0.216 0.000 0.218 159 A C 2.401 179.972 177.584 -0.022 0.000 1.163 159 A CA 1.401 53.413 52.037 -0.042 0.000 0.652 159 A CB -0.491 18.566 19.000 0.096 0.000 0.808 159 A HN 0.381 nan 8.150 nan 0.000 0.449 160 A N -1.601 121.225 122.820 0.010 0.000 2.119 160 A HA 0.075 4.265 4.320 -0.216 0.000 0.216 160 A C 1.266 178.857 177.584 0.012 0.000 1.152 160 A CA 0.717 52.764 52.037 0.018 0.000 0.708 160 A CB -0.896 18.127 19.000 0.037 0.000 0.805 160 A HN 0.581 nan 8.150 nan 0.000 0.460 161 C N 0.988 120.291 119.300 0.006 0.000 2.416 161 C HA 0.496 4.827 4.460 -0.216 0.000 0.355 161 C C 2.058 177.043 174.990 -0.009 0.000 1.211 161 C CA -0.361 58.673 59.018 0.026 0.000 1.699 161 C CB -0.866 26.930 27.740 0.093 0.000 2.310 161 C HN 0.573 nan 8.230 nan 0.000 0.539 162 G N 4.275 113.063 108.800 -0.019 0.000 2.450 162 G HA2 -0.175 3.656 3.960 -0.216 0.000 0.220 162 G HA3 -0.175 3.656 3.960 -0.216 0.000 0.220 162 G C 1.485 176.348 174.900 -0.061 0.000 1.130 162 G CA 1.574 46.650 45.100 -0.040 0.000 0.760 162 G HN 0.722 nan 8.290 nan 0.000 0.557 163 T N 0.628 115.130 114.554 -0.087 0.000 2.708 163 T HA -0.062 4.159 4.350 -0.216 0.000 0.266 163 T C 2.317 176.965 174.700 -0.086 0.000 1.037 163 T CA 1.212 63.208 62.100 -0.174 0.000 1.146 163 T CB -0.112 68.500 68.868 -0.426 0.000 0.865 163 T HN 0.162 nan 8.240 nan 0.000 0.435 164 K N 0.594 121.026 120.400 0.053 0.000 2.097 164 K HA 0.054 4.245 4.320 -0.216 0.000 0.206 164 K C 2.299 178.865 176.600 -0.058 0.000 1.049 164 K CA 0.912 57.252 56.287 0.089 0.000 0.933 164 K CB -0.426 32.087 32.500 0.022 0.000 0.717 164 K HN 0.378 nan 8.250 nan 0.000 0.442 165 I N 0.769 121.290 120.570 -0.082 0.000 2.208 165 I HA -0.322 3.718 4.170 -0.216 0.000 0.245 165 I C 2.415 178.490 176.117 -0.069 0.000 1.097 165 I CA 1.351 62.593 61.300 -0.096 0.000 1.363 165 I CB -0.128 37.824 38.000 -0.081 0.000 1.051 165 I HN 0.191 nan 8.210 nan 0.000 0.413 166 M N -0.433 119.134 119.600 -0.056 0.000 2.193 166 M HA -0.028 4.322 4.480 -0.216 0.000 0.265 166 M C 0.506 176.786 176.300 -0.034 0.000 1.071 166 M CA 1.279 56.551 55.300 -0.046 0.000 1.140 166 M CB 0.046 32.615 32.600 -0.051 0.000 1.369 166 M HN 0.001 nan 8.290 nan 0.000 0.423 167 R N 1.400 121.884 120.500 -0.027 0.000 2.312 167 R HA 0.108 4.319 4.340 -0.216 0.000 0.310 167 R C 0.627 176.955 176.300 0.047 0.000 1.064 167 R CA -0.140 55.963 56.100 0.005 0.000 0.983 167 R CB 0.518 30.813 30.300 -0.007 0.000 1.139 167 R HN 0.314 nan 8.270 nan 0.000 0.536 168 E N 1.329 121.543 120.200 0.024 0.000 2.265 168 E HA -0.216 4.004 4.350 -0.216 0.000 0.196 168 E C 0.033 176.685 176.600 0.088 0.000 0.996 168 E CA 1.127 57.540 56.400 0.021 0.000 0.832 168 E CB 0.175 29.875 29.700 -0.000 0.000 0.756 168 E HN 0.413 nan 8.360 nan 0.000 0.491 169 D N 0.357 120.821 120.400 0.107 0.000 2.355 169 D HA -0.013 4.497 4.640 -0.216 0.000 0.218 169 D C -0.051 176.351 176.300 0.170 0.000 1.004 169 D CA 0.104 54.177 54.000 0.121 0.000 0.880 169 D CB -0.256 40.595 40.800 0.086 0.000 0.911 169 D HN 0.144 nan 8.370 nan 0.000 0.528 170 F N 1.649 121.614 119.950 0.026 0.000 2.578 170 F HA -0.053 4.344 4.527 -0.218 0.000 0.376 170 F C 1.407 177.255 175.800 0.080 0.000 1.085 170 F CA -0.383 57.631 58.000 0.022 0.000 1.260 170 F CB 0.934 39.928 39.000 -0.010 0.000 1.095 170 F HN -0.284 nan 8.300 nan 0.000 0.573 171 V N 6.723 126.383 119.914 -0.423 0.000 2.720 171 V HA 0.073 4.063 4.120 -0.216 0.000 0.256 171 V C 1.166 176.966 176.094 -0.489 0.000 1.082 171 V CA 1.516 63.592 62.300 -0.374 0.000 1.101 171 V CB -1.365 30.284 31.823 -0.289 0.000 0.693 171 V HN 1.461 nan 8.190 nan 0.000 0.479 172 G N -1.812 106.180 108.800 -1.347 0.000 2.758 172 G HA2 0.029 3.860 3.960 -0.216 0.000 0.686 172 G HA3 0.029 3.860 3.960 -0.216 0.000 0.686 172 G C 0.526 175.206 174.900 -0.367 0.000 1.389 172 G CA -0.293 44.343 45.100 -0.774 0.000 0.845 172 G HN 1.182 nan 8.290 nan 0.000 0.572 173 A N 0.298 123.065 122.820 -0.088 0.000 1.902 173 A HA 0.283 4.474 4.320 -0.216 0.000 0.217 173 A C 2.978 180.591 177.584 0.048 0.000 1.181 173 A CA 3.385 55.438 52.037 0.027 0.000 0.623 173 A CB -0.881 18.173 19.000 0.090 0.000 0.818 173 A HN 2.516 nan 8.150 nan 0.000 0.443 174 A N -0.572 122.319 122.820 0.118 0.000 1.972 174 A HA 0.128 4.318 4.320 -0.216 0.000 0.219 174 A C 2.342 180.005 177.584 0.132 0.000 1.169 174 A CA 1.878 54.038 52.037 0.205 0.000 0.635 174 A CB -1.210 18.078 19.000 0.482 0.000 0.810 174 A HN 0.698 nan 8.150 nan 0.000 0.446 175 G N -0.251 108.579 108.800 0.051 0.000 2.394 175 G HA2 -0.084 3.747 3.960 -0.216 0.000 0.215 175 G HA3 -0.084 3.747 3.960 -0.216 0.000 0.215 175 G C 1.525 176.395 174.900 -0.050 0.000 1.165 175 G CA 0.917 45.995 45.100 -0.035 0.000 0.784 175 G HN 0.433 nan 8.290 nan 0.000 0.535 176 L N 0.634 121.818 121.223 -0.065 0.000 2.093 176 L HA -0.074 4.136 4.340 -0.216 0.000 0.208 176 L C 2.708 179.561 176.870 -0.027 0.000 1.085 176 L CA 1.108 55.914 54.840 -0.057 0.000 0.755 176 L CB -0.477 41.557 42.059 -0.040 0.000 0.904 176 L HN 0.290 nan 8.230 nan 0.000 0.435 177 N N 0.755 119.455 118.700 -0.000 0.000 2.120 177 N HA -0.247 4.364 4.740 -0.216 0.000 0.188 177 N C 2.092 177.592 175.510 -0.016 0.000 1.024 177 N CA 1.225 54.273 53.050 -0.003 0.000 0.852 177 N CB 0.109 38.603 38.487 0.012 0.000 1.003 177 N HN 0.102 nan 8.380 nan 0.000 0.424 178 R N 1.018 121.530 120.500 0.019 0.000 2.091 178 R HA -0.013 4.197 4.340 -0.216 0.000 0.238 178 R C 2.222 178.588 176.300 0.111 0.000 1.136 178 R CA 1.055 57.194 56.100 0.066 0.000 0.959 178 R CB -0.845 29.526 30.300 0.117 0.000 0.856 178 R HN 0.098 nan 8.270 nan 0.000 0.437 179 V N -0.444 119.488 119.914 0.030 0.000 2.295 179 V HA -0.228 3.763 4.120 -0.216 0.000 0.246 179 V C 2.276 178.271 176.094 -0.166 0.000 1.049 179 V CA 1.877 64.148 62.300 -0.047 0.000 1.024 179 V CB -0.387 31.356 31.823 -0.133 0.000 0.648 179 V HN 0.175 nan 8.190 nan 0.000 0.447 180 V N 0.400 120.240 119.914 -0.123 0.000 2.407 180 V HA -0.243 3.747 4.120 -0.216 0.000 0.248 180 V C 2.640 178.667 176.094 -0.112 0.000 1.055 180 V CA 2.107 64.346 62.300 -0.103 0.000 1.049 180 V CB -0.951 30.855 31.823 -0.028 0.000 0.662 180 V HN 0.500 nan 8.190 nan 0.000 0.455 181 R N -0.292 120.126 120.500 -0.137 0.000 2.127 181 R HA -0.183 4.027 4.340 -0.216 0.000 0.238 181 R C 2.064 178.159 176.300 -0.341 0.000 1.134 181 R CA 2.020 57.966 56.100 -0.257 0.000 0.975 181 R CB -0.416 29.674 30.300 -0.349 0.000 0.865 181 R HN 0.486 nan 8.270 nan 0.000 0.447 182 F N -0.233 119.698 119.950 -0.030 0.000 2.446 182 F HA 0.106 4.503 4.527 -0.217 0.000 0.292 182 F C 2.481 178.318 175.800 0.062 0.000 1.096 182 F CA 0.597 58.626 58.000 0.048 0.000 1.438 182 F CB -0.426 38.632 39.000 0.096 0.000 1.107 182 F HN -0.065 nan 8.300 nan 0.000 0.546 183 M N 0.752 120.372 119.600 0.033 0.000 2.108 183 M HA -0.192 4.158 4.480 -0.216 0.000 0.261 183 M C 1.936 178.286 176.300 0.083 0.000 1.066 183 M CA 1.935 57.216 55.300 -0.031 0.000 1.107 183 M CB -0.348 32.088 32.600 -0.273 0.000 1.356 183 M HN 0.290 nan 8.290 nan 0.000 0.406 184 I N -2.510 118.078 120.570 0.030 0.000 3.684 184 I HA 0.118 4.159 4.170 -0.216 0.000 0.304 184 I C 0.082 176.222 176.117 0.038 0.000 1.278 184 I CA -0.139 61.174 61.300 0.021 0.000 1.272 184 I CB -0.459 37.513 38.000 -0.048 0.000 1.029 184 I HN 0.017 nan 8.210 nan 0.000 0.458 185 D N 2.808 123.255 120.400 0.078 0.000 2.313 185 D HA 0.230 4.740 4.640 -0.216 0.000 0.239 185 D C -1.681 174.709 176.300 0.149 0.000 1.142 185 D CA -2.185 51.889 54.000 0.123 0.000 0.847 185 D CB 1.962 42.855 40.800 0.154 0.000 1.082 185 D HN -0.019 nan 8.370 nan 0.000 0.480 186 P HA -0.100 nan 4.420 nan 0.000 0.221 186 P C 0.492 177.784 177.300 -0.013 0.000 1.145 186 P CA 1.111 64.204 63.100 -0.012 0.000 0.795 186 P CB 0.194 31.822 31.700 -0.121 0.000 0.775 187 H N -2.049 117.074 119.070 0.089 0.000 2.491 187 H HA -0.000 4.426 4.556 -0.216 0.000 0.290 187 H C 0.888 176.303 175.328 0.145 0.000 1.050 187 H CA 0.730 56.839 56.048 0.101 0.000 1.309 187 H CB -0.371 29.457 29.762 0.110 0.000 1.392 187 H HN 0.130 nan 8.280 nan 0.000 0.554 188 D N 0.984 121.566 120.400 0.304 0.000 2.280 188 D HA -0.012 4.498 4.640 -0.216 0.000 0.243 188 D C 0.164 176.577 176.300 0.188 0.000 1.129 188 D CA -0.036 54.133 54.000 0.280 0.000 0.848 188 D CB 0.955 41.976 40.800 0.368 0.000 1.107 188 D HN 0.445 nan 8.370 nan 0.000 0.471 189 E N 2.505 122.794 120.200 0.148 0.000 2.489 189 E HA 0.033 4.253 4.350 -0.216 0.000 0.193 189 E C 0.348 176.968 176.600 0.032 0.000 1.057 189 E CA -0.099 56.356 56.400 0.091 0.000 0.866 189 E CB 0.579 30.331 29.700 0.086 0.000 0.916 189 E HN 0.219 nan 8.360 nan 0.000 0.500 190 R N 1.799 122.276 120.500 -0.038 0.000 2.679 190 R HA 0.043 4.253 4.340 -0.216 0.000 0.268 190 R C 0.678 176.919 176.300 -0.098 0.000 1.044 190 R CA 0.521 56.479 56.100 -0.236 0.000 1.105 190 R CB 0.465 30.334 30.300 -0.717 0.000 0.989 190 R HN 0.079 nan 8.270 nan 0.000 0.447 191 T N -2.061 112.419 114.554 -0.124 0.000 2.910 191 T HA 0.155 4.375 4.350 -0.216 0.000 0.279 191 T C 0.604 175.363 174.700 0.098 0.000 0.989 191 T CA -1.016 61.097 62.100 0.021 0.000 0.968 191 T CB 1.059 69.933 68.868 0.008 0.000 1.135 191 T HN 0.361 nan 8.240 nan 0.000 0.562 192 D N 0.508 121.008 120.400 0.165 0.000 2.144 192 D HA -0.109 4.402 4.640 -0.216 0.000 0.199 192 D C 2.170 178.579 176.300 0.181 0.000 0.984 192 D CA 1.172 55.305 54.000 0.222 0.000 0.834 192 D CB -0.042 40.833 40.800 0.124 0.000 0.955 192 D HN 0.752 nan 8.370 nan 0.000 0.465 193 E N 1.125 121.378 120.200 0.088 0.000 2.153 193 E HA -0.166 4.054 4.350 -0.216 0.000 0.194 193 E C 1.328 177.965 176.600 0.062 0.000 0.988 193 E CA 0.801 57.244 56.400 0.072 0.000 0.811 193 E CB -0.412 29.294 29.700 0.009 0.000 0.746 193 E HN 0.343 nan 8.360 nan 0.000 0.466 194 D N 0.651 121.019 120.400 -0.054 0.000 2.097 194 D HA -0.136 4.374 4.640 -0.216 0.000 0.195 194 D C 1.950 178.142 176.300 -0.181 0.000 0.989 194 D CA 1.012 54.907 54.000 -0.174 0.000 0.827 194 D CB -0.457 40.124 40.800 -0.365 0.000 0.966 194 D HN 0.239 nan 8.370 nan 0.000 0.456 195 Y N -0.088 120.205 120.300 -0.012 0.000 2.274 195 Y HA -0.207 4.213 4.550 -0.216 0.000 0.290 195 Y C 2.296 178.189 175.900 -0.012 0.000 1.145 195 Y CA 0.558 58.635 58.100 -0.039 0.000 1.203 195 Y CB -0.810 37.630 38.460 -0.033 0.000 0.984 195 Y HN 0.075 nan 8.280 nan 0.000 0.533 196 Y N 1.248 121.603 120.300 0.092 0.000 2.224 196 Y HA -0.209 4.212 4.550 -0.215 0.000 0.289 196 Y C 2.082 178.008 175.900 0.043 0.000 1.146 196 Y CA 1.584 59.723 58.100 0.066 0.000 1.182 196 Y CB -0.067 38.439 38.460 0.076 0.000 0.983 196 Y HN 0.019 nan 8.280 nan 0.000 0.524 197 E N 0.138 120.447 120.200 0.181 0.000 2.265 197 E HA -0.143 4.078 4.350 -0.216 0.000 0.196 197 E C 2.114 178.710 176.600 -0.007 0.000 0.996 197 E CA 1.024 57.483 56.400 0.098 0.000 0.832 197 E CB -0.199 29.541 29.700 0.067 0.000 0.756 197 E HN 0.560 nan 8.360 nan 0.000 0.491 198 L N -0.224 120.976 121.223 -0.039 0.000 2.130 198 L HA 0.000 4.211 4.340 -0.216 0.000 0.200 198 L C 1.695 178.503 176.870 -0.103 0.000 1.075 198 L CA 0.643 55.443 54.840 -0.066 0.000 0.768 198 L CB -0.155 41.869 42.059 -0.058 0.000 0.933 198 L HN 0.123 nan 8.230 nan 0.000 0.451 199 I N -3.185 117.298 120.570 -0.145 0.000 3.947 199 I HA 0.337 4.377 4.170 -0.216 0.000 0.327 199 I C 0.966 176.856 176.117 -0.377 0.000 1.519 199 I CA -0.410 60.765 61.300 -0.208 0.000 1.122 199 I CB -0.206 37.686 38.000 -0.181 0.000 1.146 199 I HN -0.063 nan 8.210 nan 0.000 0.442 200 G N 1.828 110.296 108.800 -0.554 0.000 3.541 200 G HA2 0.475 4.306 3.960 -0.216 0.000 0.253 200 G HA3 0.475 4.306 3.960 -0.216 0.000 0.253 200 G C -0.603 174.065 174.900 -0.387 0.000 1.017 200 G CA 0.122 44.630 45.100 -0.986 0.000 1.832 200 G HN 0.567 nan 8.290 nan 0.000 0.649 201 D N -2.310 118.051 120.400 -0.065 0.000 2.759 201 D HA 0.157 4.668 4.640 -0.216 0.000 0.321 201 D C 0.124 176.554 176.300 0.218 0.000 1.267 201 D CA -0.757 53.334 54.000 0.151 0.000 0.933 201 D CB 0.288 41.118 40.800 0.049 0.000 1.431 201 D HN -0.159 nan 8.370 nan 0.000 0.504 202 D N -0.770 119.735 120.400 0.175 0.000 2.348 202 D HA -0.034 4.477 4.640 -0.216 0.000 0.216 202 D C 0.157 176.537 176.300 0.133 0.000 0.970 202 D CA 0.744 54.836 54.000 0.154 0.000 0.889 202 D CB 0.085 40.943 40.800 0.095 0.000 0.912 202 D HN 0.342 nan 8.370 nan 0.000 0.524 203 D N -0.219 120.258 120.400 0.128 0.000 2.349 203 D HA 0.095 4.605 4.640 -0.216 0.000 0.214 203 D C 1.336 177.762 176.300 0.209 0.000 1.063 203 D CA 0.141 54.245 54.000 0.173 0.000 0.847 203 D CB 0.853 41.715 40.800 0.103 0.000 0.933 203 D HN 0.123 nan 8.370 nan 0.000 0.513 204 G N 0.211 109.083 108.800 0.121 0.000 3.134 204 G HA2 0.136 3.967 3.960 -0.216 0.000 0.158 204 G HA3 0.136 3.967 3.960 -0.216 0.000 0.158 204 G C 1.041 175.968 174.900 0.046 0.000 1.334 204 G CA -0.039 45.070 45.100 0.015 0.000 1.001 204 G HN 0.024 nan 8.290 nan 0.000 0.600 205 V N -0.139 119.636 119.914 -0.232 0.000 2.469 205 V HA -0.087 3.904 4.120 -0.216 0.000 0.251 205 V C 2.506 178.467 176.094 -0.223 0.000 1.064 205 V CA 1.853 63.992 62.300 -0.268 0.000 1.066 205 V CB -0.686 30.839 31.823 -0.497 0.000 0.667 205 V HN 0.414 nan 8.190 nan 0.000 0.461 206 F N 1.044 121.019 119.950 0.042 0.000 2.699 206 F HA 0.212 4.609 4.527 -0.216 0.000 0.298 206 F C 2.208 178.003 175.800 -0.009 0.000 1.154 206 F CA 0.696 58.705 58.000 0.015 0.000 1.457 206 F CB -1.188 37.815 39.000 0.003 0.000 1.106 206 F HN 0.253 nan 8.300 nan 0.000 0.585 207 G N -1.383 107.486 108.800 0.116 0.000 2.712 207 G HA2 -0.113 3.717 3.960 -0.216 0.000 0.212 207 G HA3 -0.113 3.717 3.960 -0.216 0.000 0.212 207 G C 0.431 175.104 174.900 -0.380 0.000 1.142 207 G CA 0.020 45.072 45.100 -0.079 0.000 0.789 207 G HN 0.349 nan 8.290 nan 0.000 0.535 208 C N 1.288 120.485 119.300 -0.172 0.000 2.632 208 C HA 0.482 4.812 4.460 -0.216 0.000 0.415 208 C C 1.607 176.522 174.990 -0.126 0.000 1.332 208 C CA -0.303 58.607 59.018 -0.180 0.000 1.874 208 C CB -0.402 27.402 27.740 0.106 0.000 2.596 208 C HN 0.465 nan 8.230 nan 0.000 0.590 209 M N 3.913 123.421 119.600 -0.154 0.000 2.404 209 M HA 0.089 4.440 4.480 -0.216 0.000 0.271 209 M C 0.986 177.262 176.300 -0.041 0.000 1.128 209 M CA 0.134 55.381 55.300 -0.088 0.000 0.982 209 M CB -0.381 32.153 32.600 -0.110 0.000 1.445 209 M HN 0.880 nan 8.290 nan 0.000 0.495 210 T N 1.304 115.848 114.554 -0.017 0.000 3.882 210 T HA -0.153 4.067 4.350 -0.216 0.000 0.366 210 T C 0.815 175.516 174.700 0.001 0.000 0.760 210 T CA 0.376 62.479 62.100 0.004 0.000 1.931 210 T CB -1.958 66.912 68.868 0.003 0.000 1.807 210 T HN 0.473 nan 8.240 nan 0.000 0.790 211 L N -0.334 120.890 121.223 0.002 0.000 2.291 211 L HA 0.149 4.359 4.340 -0.216 0.000 0.214 211 L C 1.991 178.875 176.870 0.024 0.000 1.120 211 L CA 0.956 55.798 54.840 0.005 0.000 0.799 211 L CB -0.207 41.851 42.059 -0.001 0.000 0.925 211 L HN 0.532 nan 8.230 nan 0.000 0.446 212 L N -1.390 119.858 121.223 0.042 0.000 4.625 212 L HA -0.359 3.851 4.340 -0.216 0.000 0.428 212 L C 1.903 178.829 176.870 0.094 0.000 1.129 212 L CA 0.233 55.113 54.840 0.067 0.000 0.978 212 L CB -1.580 40.498 42.059 0.032 0.000 2.043 212 L HN 0.358 nan 8.230 nan 0.000 0.847 213 A N -0.154 122.708 122.820 0.070 0.000 1.972 213 A HA -0.221 3.970 4.320 -0.216 0.000 0.219 213 A C 2.342 179.972 177.584 0.077 0.000 1.169 213 A CA 1.791 53.867 52.037 0.064 0.000 0.635 213 A CB -0.717 18.309 19.000 0.043 0.000 0.810 213 A HN 0.828 nan 8.150 nan 0.000 0.446 214 C N -1.749 117.606 119.300 0.092 0.000 2.413 214 C HA -0.162 4.169 4.460 -0.216 0.000 0.276 214 C C 2.547 177.590 174.990 0.089 0.000 1.236 214 C CA 1.464 60.537 59.018 0.092 0.000 1.735 214 C CB -1.783 26.023 27.740 0.110 0.000 2.031 214 C HN 0.740 nan 8.230 nan 0.000 0.474 215 H N 1.613 120.702 119.070 0.032 0.000 2.353 215 H HA -0.079 4.347 4.556 -0.216 0.000 0.300 215 H C 1.605 176.944 175.328 0.017 0.000 1.090 215 H CA 2.302 58.363 56.048 0.022 0.000 1.327 215 H CB -0.374 29.399 29.762 0.019 0.000 1.383 215 H HN 0.450 nan 8.280 nan 0.000 0.508 216 D N -0.433 120.026 120.400 0.099 0.000 2.348 216 D HA -0.081 4.429 4.640 -0.216 0.000 0.216 216 D C 1.837 178.135 176.300 -0.003 0.000 0.970 216 D CA 1.126 55.153 54.000 0.044 0.000 0.889 216 D CB 0.267 41.114 40.800 0.079 0.000 0.912 216 D HN 0.503 nan 8.370 nan 0.000 0.524 217 V N -2.275 117.637 119.914 -0.004 0.000 3.645 217 V HA 0.210 4.201 4.120 -0.216 0.000 0.275 217 V C 1.064 177.147 176.094 -0.018 0.000 1.356 217 V CA -0.657 61.642 62.300 -0.001 0.000 1.051 217 V CB -0.355 31.482 31.823 0.024 0.000 0.828 217 V HN 0.071 nan 8.190 nan 0.000 0.441 218 C N 5.628 124.901 119.300 -0.045 0.000 2.531 218 C HA 0.236 4.566 4.460 -0.216 0.000 0.401 218 C C 0.374 175.328 174.990 -0.060 0.000 1.473 218 C CA -0.084 58.903 59.018 -0.051 0.000 1.472 218 C CB 0.191 27.880 27.740 -0.085 0.000 2.429 218 C HN 0.595 nan 8.230 nan 0.000 0.620 219 P HA -0.087 nan 4.420 nan 0.000 0.228 219 P C 0.730 178.001 177.300 -0.048 0.000 1.151 219 P CA 1.409 64.487 63.100 -0.036 0.000 0.770 219 P CB 0.026 31.713 31.700 -0.021 0.000 0.786 220 K N -0.489 119.873 120.400 -0.063 0.000 2.358 220 K HA 0.115 4.305 4.320 -0.216 0.000 0.197 220 K C 0.280 176.829 176.600 -0.085 0.000 1.025 220 K CA -0.277 55.966 56.287 -0.072 0.000 1.104 220 K CB -0.226 32.221 32.500 -0.088 0.000 0.855 220 K HN 0.061 nan 8.250 nan 0.000 0.531 221 N N 1.498 120.136 118.700 -0.102 0.000 2.725 221 N HA -0.198 4.413 4.740 -0.216 0.000 0.251 221 N C -0.618 174.812 175.510 -0.133 0.000 1.031 221 N CA 0.454 53.421 53.050 -0.138 0.000 0.720 221 N CB -1.257 37.172 38.487 -0.098 0.000 0.930 221 N HN 0.082 nan 8.380 nan 0.000 0.543 222 L N 1.290 122.438 121.223 -0.125 0.000 2.452 222 L HA 0.197 4.407 4.340 -0.216 0.000 0.267 222 L C -1.034 175.809 176.870 -0.046 0.000 1.188 222 L CA -0.908 53.882 54.840 -0.083 0.000 0.821 222 L CB -0.048 41.971 42.059 -0.066 0.000 1.102 222 L HN 0.051 nan 8.230 nan 0.000 0.470 223 P HA 0.094 nan 4.420 nan 0.000 0.220 223 P C 0.868 178.263 177.300 0.159 0.000 1.806 223 P CA 0.077 63.258 63.100 0.135 0.000 0.976 223 P CB 0.041 31.774 31.700 0.055 0.000 1.952 224 L N -0.244 121.131 121.223 0.254 0.000 2.046 224 L HA -0.206 4.004 4.340 -0.216 0.000 0.208 224 L C 2.813 179.775 176.870 0.152 0.000 1.077 224 L CA 1.479 56.439 54.840 0.200 0.000 0.747 224 L CB -0.911 41.269 42.059 0.201 0.000 0.896 224 L HN 0.222 nan 8.230 nan 0.000 0.432 225 Q N 0.746 120.617 119.800 0.118 0.000 2.014 225 Q HA -0.247 3.963 4.340 -0.216 0.000 0.207 225 Q C 2.326 178.304 176.000 -0.037 0.000 0.993 225 Q CA 2.838 58.581 55.803 -0.101 0.000 0.850 225 Q CB -0.242 28.220 28.738 -0.460 0.000 0.916 225 Q HN 0.601 nan 8.270 nan 0.000 0.417 226 S N -0.374 115.308 115.700 -0.030 0.000 2.406 226 S HA -0.073 4.268 4.470 -0.216 0.000 0.228 226 S C 1.899 176.528 174.600 0.048 0.000 1.020 226 S CA 1.134 59.337 58.200 0.005 0.000 0.965 226 S CB -0.127 63.068 63.200 -0.008 0.000 0.798 226 S HN 0.149 nan 8.310 nan 0.000 0.488 227 K N 1.534 121.959 120.400 0.041 0.000 2.103 227 K HA 0.299 4.490 4.320 -0.216 0.000 0.204 227 K C 1.813 178.481 176.600 0.114 0.000 1.052 227 K CA 1.045 57.366 56.287 0.058 0.000 0.945 227 K CB -0.616 31.890 32.500 0.010 0.000 0.722 227 K HN 0.518 nan 8.250 nan 0.000 0.443 228 I N -0.101 120.515 120.570 0.077 0.000 2.353 228 I HA -0.215 3.826 4.170 -0.216 0.000 0.248 228 I C 2.102 178.256 176.117 0.061 0.000 1.119 228 I CA 1.054 62.392 61.300 0.062 0.000 1.417 228 I CB -0.309 37.727 38.000 0.061 0.000 1.078 228 I HN 0.107 nan 8.210 nan 0.000 0.421 229 A N 0.388 123.250 122.820 0.070 0.000 1.902 229 A HA -0.283 3.907 4.320 -0.216 0.000 0.217 229 A C 2.296 179.931 177.584 0.086 0.000 1.181 229 A CA 1.515 53.590 52.037 0.063 0.000 0.623 229 A CB -1.007 18.024 19.000 0.053 0.000 0.818 229 A HN 0.531 nan 8.150 nan 0.000 0.443 230 Y N 0.098 120.392 120.300 -0.011 0.000 2.128 230 Y HA -0.189 4.231 4.550 -0.216 0.000 0.284 230 Y C 1.997 177.887 175.900 -0.017 0.000 1.154 230 Y CA 1.991 60.083 58.100 -0.012 0.000 1.149 230 Y CB -0.410 38.037 38.460 -0.022 0.000 0.976 230 Y HN 0.241 nan 8.280 nan 0.000 0.505 231 L N 0.874 122.090 121.223 -0.011 0.000 2.083 231 L HA -0.132 4.079 4.340 -0.216 0.000 0.209 231 L C 2.598 179.386 176.870 -0.137 0.000 1.083 231 L CA 1.795 56.554 54.840 -0.136 0.000 0.752 231 L CB -0.847 41.178 42.059 -0.056 0.000 0.899 231 L HN 0.215 nan 8.230 nan 0.000 0.433 232 R N -0.718 119.741 120.500 -0.068 0.000 2.081 232 R HA -0.138 4.073 4.340 -0.216 0.000 0.235 232 R C 2.435 178.751 176.300 0.028 0.000 1.131 232 R CA 1.559 57.646 56.100 -0.022 0.000 0.960 232 R CB -0.126 30.194 30.300 0.033 0.000 0.856 232 R HN 0.386 nan 8.270 nan 0.000 0.436 233 R N 0.222 120.708 120.500 -0.023 0.000 2.096 233 R HA -0.117 4.093 4.340 -0.216 0.000 0.235 233 R C 2.248 178.518 176.300 -0.050 0.000 1.127 233 R CA 1.491 57.577 56.100 -0.024 0.000 0.968 233 R CB -0.094 30.176 30.300 -0.050 0.000 0.861 233 R HN 0.232 nan 8.270 nan 0.000 0.440 234 K N -0.176 120.133 120.400 -0.152 0.000 2.062 234 K HA -0.006 4.184 4.320 -0.216 0.000 0.205 234 K C 2.091 178.702 176.600 0.019 0.000 1.051 234 K CA 0.967 57.175 56.287 -0.132 0.000 0.941 234 K CB 0.019 32.348 32.500 -0.284 0.000 0.719 234 K HN 0.064 nan 8.250 nan 0.000 0.440 235 M N 0.557 120.198 119.600 0.069 0.000 2.254 235 M HA -0.076 4.275 4.480 -0.216 0.000 0.265 235 M C 2.240 178.819 176.300 0.466 0.000 1.066 235 M CA 0.974 56.436 55.300 0.269 0.000 1.123 235 M CB -0.639 32.005 32.600 0.073 0.000 1.388 235 M HN -0.035 nan 8.290 nan 0.000 0.425 236 V N -0.106 120.031 119.914 0.372 0.000 3.141 236 V HA -0.091 3.900 4.120 -0.216 0.000 0.265 236 V C 1.599 177.772 176.094 0.131 0.000 1.126 236 V CA 1.314 63.795 62.300 0.302 0.000 1.141 236 V CB -0.259 31.701 31.823 0.228 0.000 0.743 236 V HN 0.404 nan 8.190 nan 0.000 0.492 237 S N -0.884 114.875 115.700 0.098 0.000 2.540 237 S HA 0.227 4.567 4.470 -0.216 0.000 0.218 237 S C 0.531 175.133 174.600 0.004 0.000 0.977 237 S CA -0.183 58.036 58.200 0.032 0.000 0.918 237 S CB 0.575 63.784 63.200 0.015 0.000 0.806 237 S HN 0.293 nan 8.310 nan 0.000 0.496 238 V N 3.879 123.797 119.914 0.005 0.000 2.585 238 V HA 0.218 4.208 4.120 -0.216 0.000 0.296 238 V C 0.323 176.323 176.094 -0.156 0.000 1.035 238 V CA -0.001 62.247 62.300 -0.087 0.000 1.084 238 V CB -0.302 31.417 31.823 -0.173 0.000 0.953 238 V HN 0.562 nan 8.190 nan 0.000 0.483 239 N N 1.277 119.903 118.700 -0.124 0.000 6.721 239 N HA 0.228 4.839 4.740 -0.216 0.000 0.418 239 N C -0.642 174.827 175.510 -0.068 0.000 1.016 239 N CA 0.921 53.905 53.050 -0.110 0.000 1.601 239 N CB -0.564 37.833 38.487 -0.151 0.000 0.783 239 N HN 1.292 nan 8.380 nan 0.000 0.375 240 M N 0.000 119.566 119.600 -0.057 0.000 2.572 240 M HA 0.000 4.350 4.480 -0.216 0.000 0.227 240 M CA 0.000 nan 55.300 nan 0.000 0.988 240 M CB 0.000 nan 32.600 nan 0.000 1.302 240 M HN 0.000 nan 8.290 nan 0.000 0.411