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 1vpx_1_C DATA FIRST_RESID 0 DATA SEQUENCE HMKIFLDTAN LEEIKKGVEW GIVDGVTTNP TLISKEGAEF KQRVKEICDL DATA SEQUENCE VKGPVSAEVV SLDYEGMVRE ARELAQISEY VVIKIPMTPD GIKAVKTLSA DATA SEQUENCE EGIKTNVTLV FSPAQAILAA KAGATYVSPF VGRMDDLSND GMRMLGEIVE DATA SEQUENCE IYNNYGFETE IIAASIRHPM HVVEAALMGV DIVTMPFAVL EKLFKHPMTD DATA SEQUENCE LGIERFME 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.343 175.328 0.024 0.000 0.993 0 H CA 0.000 56.065 56.048 0.028 0.000 1.023 0 H CB 0.000 29.777 29.762 0.026 0.000 1.292 1 M N 3.245 122.924 119.600 0.131 0.000 2.252 1 M HA 0.074 4.552 4.480 -0.003 0.000 0.348 1 M C -0.356 175.969 176.300 0.042 0.000 1.334 1 M CA 0.463 55.801 55.300 0.063 0.000 1.071 1 M CB 0.249 32.861 32.600 0.020 0.000 1.763 1 M HN -0.137 nan 8.290 nan 0.000 0.452 2 K N 6.175 126.579 120.400 0.008 0.000 2.118 2 K HA 0.545 4.863 4.320 -0.003 0.000 0.267 2 K C -0.763 175.784 176.600 -0.088 0.000 0.991 2 K CA -0.267 56.019 56.287 -0.001 0.000 0.916 2 K CB 1.124 33.625 32.500 0.003 0.000 1.041 2 K HN 0.701 nan 8.250 nan 0.000 0.455 3 I N 3.360 123.944 120.570 0.023 0.000 2.389 3 I HA 0.272 4.441 4.170 -0.003 0.000 0.288 3 I C -0.583 175.692 176.117 0.262 0.000 0.999 3 I CA -0.781 60.540 61.300 0.036 0.000 1.129 3 I CB 0.717 38.764 38.000 0.078 0.000 1.288 3 I HN 0.203 nan 8.210 nan 0.000 0.444 4 F N 5.618 125.568 119.950 -0.001 0.000 2.440 4 F HA 0.541 5.066 4.527 -0.003 0.000 0.328 4 F C 0.188 175.999 175.800 0.019 0.000 1.070 4 F CA -1.472 56.522 58.000 -0.009 0.000 1.011 4 F CB 0.927 39.893 39.000 -0.057 0.000 1.226 4 F HN 0.139 nan 8.300 nan 0.000 0.491 5 L N 1.742 123.109 121.223 0.240 0.000 2.295 5 L HA 0.313 4.651 4.340 -0.003 0.000 0.285 5 L C -0.686 176.252 176.870 0.114 0.000 1.035 5 L CA -0.793 54.150 54.840 0.171 0.000 0.806 5 L CB 1.160 43.312 42.059 0.156 0.000 1.214 5 L HN 0.412 nan 8.230 nan 0.000 0.426 6 D N 2.139 122.596 120.400 0.095 0.000 2.435 6 D HA 0.276 4.914 4.640 -0.003 0.000 0.230 6 D C 0.053 176.386 176.300 0.055 0.000 1.215 6 D CA 0.562 54.595 54.000 0.054 0.000 0.947 6 D CB 0.652 41.468 40.800 0.027 0.000 1.048 6 D HN 0.415 nan 8.370 nan 0.000 0.512 7 T N -0.772 113.801 114.554 0.031 0.000 2.775 7 T HA 0.588 4.936 4.350 -0.003 0.000 0.320 7 T C -0.819 173.872 174.700 -0.015 0.000 1.597 7 T CA -0.430 61.677 62.100 0.011 0.000 1.022 7 T CB 1.129 69.999 68.868 0.003 0.000 1.485 7 T HN 0.015 nan 8.240 nan 0.000 0.494 8 A N 2.333 125.138 122.820 -0.026 0.000 2.545 8 A HA 0.396 4.715 4.320 -0.003 0.000 0.263 8 A C 0.497 178.045 177.584 -0.059 0.000 1.202 8 A CA -0.215 51.799 52.037 -0.038 0.000 0.959 8 A CB -0.098 18.887 19.000 -0.024 0.000 1.124 8 A HN 0.653 nan 8.150 nan 0.000 0.543 9 N N 1.124 119.776 118.700 -0.080 0.000 2.430 9 N HA 0.262 5.000 4.740 -0.003 0.000 0.265 9 N C 0.592 176.011 175.510 -0.153 0.000 1.100 9 N CA -0.147 52.835 53.050 -0.114 0.000 0.961 9 N CB 0.770 39.176 38.487 -0.135 0.000 1.075 9 N HN 0.288 nan 8.380 nan 0.000 0.478 10 L N 3.097 124.241 121.223 -0.132 0.000 2.217 10 L HA -0.060 4.279 4.340 -0.003 0.000 0.211 10 L C 2.563 179.326 176.870 -0.178 0.000 1.107 10 L CA 1.386 56.144 54.840 -0.137 0.000 0.783 10 L CB -0.447 41.551 42.059 -0.102 0.000 0.919 10 L HN 0.699 nan 8.230 nan 0.000 0.442 11 E N 1.189 121.272 120.200 -0.195 0.000 2.072 11 E HA -0.249 4.099 4.350 -0.003 0.000 0.191 11 E C 1.867 178.249 176.600 -0.362 0.000 0.985 11 E CA 1.327 57.590 56.400 -0.228 0.000 0.801 11 E CB -0.674 28.916 29.700 -0.184 0.000 0.750 11 E HN 0.775 nan 8.360 nan 0.000 0.452 12 E N 0.082 119.973 120.200 -0.514 0.000 2.150 12 E HA -0.087 4.261 4.350 -0.003 0.000 0.193 12 E C 2.285 178.540 176.600 -0.576 0.000 0.985 12 E CA 1.274 57.086 56.400 -0.980 0.000 0.814 12 E CB -0.444 28.258 29.700 -1.663 0.000 0.752 12 E HN 0.569 nan 8.360 nan 0.000 0.466 13 I N 1.520 121.891 120.570 -0.331 0.000 2.252 13 I HA -0.225 3.943 4.170 -0.003 0.000 0.245 13 I C 2.784 178.789 176.117 -0.186 0.000 1.102 13 I CA 1.306 62.495 61.300 -0.185 0.000 1.385 13 I CB -0.225 37.690 38.000 -0.142 0.000 1.064 13 I HN 0.075 nan 8.210 nan 0.000 0.414 14 K N 1.451 121.719 120.400 -0.220 0.000 2.057 14 K HA -0.200 4.118 4.320 -0.003 0.000 0.207 14 K C 2.151 178.572 176.600 -0.300 0.000 1.049 14 K CA 1.419 57.579 56.287 -0.212 0.000 0.931 14 K CB 0.040 32.427 32.500 -0.188 0.000 0.714 14 K HN 0.130 nan 8.250 nan 0.000 0.440 15 K N -0.270 119.874 120.400 -0.427 0.000 2.032 15 K HA -0.138 4.180 4.320 -0.003 0.000 0.209 15 K C 2.210 178.307 176.600 -0.838 0.000 1.048 15 K CA 1.574 57.390 56.287 -0.785 0.000 0.927 15 K CB -0.451 31.548 32.500 -0.835 0.000 0.712 15 K HN 0.405 nan 8.250 nan 0.000 0.441 16 G N 1.294 109.915 108.800 -0.298 0.000 2.440 16 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.218 16 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.218 16 G C 1.610 176.565 174.900 0.092 0.000 1.154 16 G CA 1.383 46.551 45.100 0.114 0.000 0.767 16 G HN 0.309 nan 8.290 nan 0.000 0.552 17 V N -1.539 118.353 119.914 -0.037 0.000 2.591 17 V HA 0.056 4.175 4.120 -0.003 0.000 0.249 17 V C 2.196 178.279 176.094 -0.018 0.000 1.053 17 V CA 2.143 64.435 62.300 -0.012 0.000 1.068 17 V CB -0.511 31.282 31.823 -0.050 0.000 0.689 17 V HN 0.429 nan 8.190 nan 0.000 0.462 18 E N -0.282 119.843 120.200 -0.125 0.000 2.097 18 E HA -0.220 4.128 4.350 -0.003 0.000 0.196 18 E C 1.945 178.574 176.600 0.049 0.000 1.000 18 E CA 2.074 58.403 56.400 -0.119 0.000 0.804 18 E CB -0.246 29.278 29.700 -0.294 0.000 0.740 18 E HN 0.792 nan 8.360 nan 0.000 0.454 19 W N -0.244 121.115 121.300 0.099 0.000 2.678 19 W HA 0.126 4.784 4.660 -0.003 0.000 0.256 19 W C 1.374 177.960 176.519 0.112 0.000 1.280 19 W CA 1.198 58.627 57.345 0.141 0.000 1.345 19 W CB -0.465 29.148 29.460 0.255 0.000 1.118 19 W HN 0.219 nan 8.180 nan 0.000 0.629 20 G N 1.495 110.461 108.800 0.277 0.000 2.176 20 G HA2 -0.315 3.643 3.960 -0.003 0.000 0.252 20 G HA3 -0.315 3.643 3.960 -0.003 0.000 0.252 20 G C 0.563 175.571 174.900 0.180 0.000 1.024 20 G CA 0.460 45.665 45.100 0.176 0.000 0.755 20 G HN 0.491 nan 8.290 nan 0.000 0.507 21 I N -4.008 116.708 120.570 0.243 0.000 4.403 21 I HA 0.489 4.657 4.170 -0.003 0.000 0.331 21 I C 0.360 176.593 176.117 0.194 0.000 1.327 21 I CA -0.390 61.029 61.300 0.199 0.000 1.175 21 I CB 0.706 38.824 38.000 0.196 0.000 1.165 21 I HN -0.062 nan 8.210 nan 0.000 0.413 22 V N 3.408 123.447 119.914 0.209 0.000 2.370 22 V HA 0.270 4.388 4.120 -0.003 0.000 0.279 22 V C 0.163 176.338 176.094 0.136 0.000 1.029 22 V CA -0.171 62.243 62.300 0.189 0.000 0.870 22 V CB 1.322 33.254 31.823 0.182 0.000 0.984 22 V HN 0.231 nan 8.190 nan 0.000 0.451 23 D N 3.315 123.832 120.400 0.194 0.000 2.392 23 D HA 0.278 4.917 4.640 -0.003 0.000 0.206 23 D C 0.763 177.060 176.300 -0.005 0.000 1.046 23 D CA 0.866 54.965 54.000 0.165 0.000 0.865 23 D CB 1.747 42.730 40.800 0.305 0.000 0.969 23 D HN 0.719 nan 8.370 nan 0.000 0.509 24 G N -0.263 108.458 108.800 -0.132 0.000 2.489 24 G HA2 0.449 4.407 3.960 -0.003 0.000 0.305 24 G HA3 0.449 4.407 3.960 -0.003 0.000 0.305 24 G C -1.893 172.729 174.900 -0.463 0.000 1.311 24 G CA -0.401 44.308 45.100 -0.651 0.000 0.813 24 G HN -0.054 nan 8.290 nan 0.000 0.480 25 V N 0.380 119.982 119.914 -0.520 0.000 2.808 25 V HA 0.726 4.844 4.120 -0.003 0.000 0.308 25 V C -0.234 175.753 176.094 -0.177 0.000 1.099 25 V CA -0.450 61.722 62.300 -0.213 0.000 0.920 25 V CB 2.146 33.885 31.823 -0.140 0.000 1.014 25 V HN 1.235 nan 8.190 nan 0.000 0.425 26 T N 0.130 114.669 114.554 -0.024 0.000 2.823 26 T HA 0.745 5.093 4.350 -0.003 0.000 0.279 26 T C -0.346 174.355 174.700 0.002 0.000 0.998 26 T CA -0.629 61.473 62.100 0.004 0.000 0.994 26 T CB 1.801 70.707 68.868 0.063 0.000 0.960 26 T HN 0.566 nan 8.240 nan 0.000 0.448 27 T N 2.463 117.018 114.554 0.002 0.000 2.916 27 T HA 0.774 5.122 4.350 -0.003 0.000 0.292 27 T C -1.040 173.673 174.700 0.021 0.000 1.064 27 T CA -0.798 61.304 62.100 0.004 0.000 1.011 27 T CB 1.333 70.195 68.868 -0.009 0.000 1.152 27 T HN 1.002 nan 8.240 nan 0.000 0.510 28 N N 0.198 118.911 118.700 0.021 0.000 2.591 28 N HA 0.439 5.178 4.740 -0.003 0.000 0.263 28 N C -2.645 172.879 175.510 0.022 0.000 1.308 28 N CA -1.464 51.605 53.050 0.031 0.000 0.837 28 N CB 1.089 39.602 38.487 0.043 0.000 1.548 28 N HN 0.154 nan 8.380 nan 0.000 0.493 29 P HA -0.074 nan 4.420 nan 0.000 0.226 29 P C 0.491 177.801 177.300 0.016 0.000 1.153 29 P CA 1.030 64.140 63.100 0.016 0.000 0.777 29 P CB -0.031 31.679 31.700 0.018 0.000 0.794 30 T N 0.246 114.813 114.554 0.022 0.000 2.643 30 T HA -0.150 4.198 4.350 -0.003 0.000 0.264 30 T C 2.504 177.214 174.700 0.017 0.000 1.045 30 T CA 2.030 64.143 62.100 0.022 0.000 1.155 30 T CB -1.647 67.240 68.868 0.031 0.000 0.863 30 T HN 0.016 nan 8.240 nan 0.000 0.420 31 L N 1.977 123.210 121.223 0.016 0.000 2.012 31 L HA 0.157 4.495 4.340 -0.003 0.000 0.210 31 L C 3.379 180.249 176.870 -0.000 0.000 1.073 31 L CA 2.669 57.514 54.840 0.008 0.000 0.748 31 L CB -2.300 nan 42.059 nan 0.000 0.891 31 L HN 0.574 nan 8.230 nan 0.000 0.431 32 I N -1.189 119.381 120.570 -0.001 0.000 2.264 32 I HA -0.233 3.936 4.170 -0.003 0.000 0.248 32 I C 2.753 178.867 176.117 -0.005 0.000 1.111 32 I CA 2.884 64.180 61.300 -0.006 0.000 1.382 32 I CB -1.454 nan 38.000 nan 0.000 1.060 32 I HN 0.586 nan 8.210 nan 0.000 0.418 33 S N -1.263 114.437 115.700 0.001 0.000 2.446 33 S HA -0.063 4.405 4.470 -0.003 0.000 0.225 33 S C 2.090 176.691 174.600 0.001 0.000 1.016 33 S CA 0.828 59.028 58.200 0.001 0.000 0.943 33 S CB -0.212 62.991 63.200 0.005 0.000 0.786 33 S HN 0.791 nan 8.310 nan 0.000 0.508 34 K N 1.078 121.479 120.400 0.002 0.000 2.211 34 K HA -0.072 4.247 4.320 -0.003 0.000 0.203 34 K C 1.571 178.168 176.600 -0.004 0.000 1.050 34 K CA 0.910 57.198 56.287 0.003 0.000 0.945 34 K CB 0.114 32.618 32.500 0.007 0.000 0.732 34 K HN 0.154 nan 8.250 nan 0.000 0.451 35 E N -0.630 119.564 120.200 -0.010 0.000 2.042 35 E HA -0.013 4.335 4.350 -0.003 0.000 0.189 35 E C 0.874 177.465 176.600 -0.015 0.000 0.974 35 E CA 1.280 57.669 56.400 -0.017 0.000 0.806 35 E CB 0.303 29.988 29.700 -0.025 0.000 0.769 35 E HN 0.447 nan 8.360 nan 0.000 0.451 36 G N 0.110 108.903 108.800 -0.012 0.000 2.414 36 G HA2 0.216 4.174 3.960 -0.003 0.000 0.191 36 G HA3 0.216 4.174 3.960 -0.003 0.000 0.191 36 G C -0.202 174.691 174.900 -0.011 0.000 1.082 36 G CA 0.061 45.155 45.100 -0.010 0.000 0.785 36 G HN 0.488 nan 8.290 nan 0.000 0.484 37 A N -1.486 121.327 122.820 -0.011 0.000 2.567 37 A HA 1.102 5.420 4.320 -0.003 0.000 0.289 37 A C -0.220 177.360 177.584 -0.008 0.000 1.177 37 A CA 0.620 52.650 52.037 -0.011 0.000 0.694 37 A CB 0.800 19.791 19.000 -0.016 0.000 1.292 37 A HN 1.793 nan 8.150 nan 0.000 0.425 38 E N -1.365 118.830 120.200 -0.008 0.000 2.191 38 E HA 0.586 4.934 4.350 -0.003 0.000 0.274 38 E C 1.059 177.656 176.600 -0.005 0.000 0.948 38 E CA -0.348 56.049 56.400 -0.005 0.000 0.802 38 E CB 0.003 nan 29.700 nan 0.000 1.137 38 E HN 2.235 nan 8.360 nan 0.000 0.397 39 F N 1.269 121.218 119.950 -0.002 0.000 2.138 39 F HA -0.367 4.158 4.527 -0.003 0.000 0.290 39 F C 2.267 178.065 175.800 -0.003 0.000 1.133 39 F CA 3.285 61.284 58.000 -0.001 0.000 1.280 39 F CB -1.285 nan 39.000 nan 0.000 0.924 39 F HN 0.662 nan 8.300 nan 0.000 0.528 40 K N -1.115 119.283 120.400 -0.002 0.000 2.026 40 K HA -0.182 4.136 4.320 -0.003 0.000 0.208 40 K C 2.182 178.780 176.600 -0.004 0.000 1.048 40 K CA 1.599 57.885 56.287 -0.002 0.000 0.929 40 K CB -0.428 32.071 32.500 -0.002 0.000 0.713 40 K HN 0.624 nan 8.250 nan 0.000 0.439 41 Q N 0.978 120.775 119.800 -0.006 0.000 2.002 41 Q HA -0.180 4.158 4.340 -0.003 0.000 0.204 41 Q C 2.193 178.186 176.000 -0.012 0.000 0.988 41 Q CA 1.806 57.604 55.803 -0.008 0.000 0.843 41 Q CB -0.299 28.433 28.738 -0.010 0.000 0.908 41 Q HN -0.013 nan 8.270 nan 0.000 0.420 42 R N -1.177 119.315 120.500 -0.014 0.000 2.115 42 R HA 0.001 4.339 4.340 -0.003 0.000 0.230 42 R C 2.339 178.626 176.300 -0.022 0.000 1.111 42 R CA 1.012 57.099 56.100 -0.021 0.000 0.976 42 R CB -1.126 29.160 30.300 -0.023 0.000 0.870 42 R HN 0.390 nan 8.270 nan 0.000 0.445 43 V N 0.808 120.713 119.914 -0.014 0.000 2.343 43 V HA -0.204 3.914 4.120 -0.003 0.000 0.247 43 V C 3.028 179.118 176.094 -0.007 0.000 1.051 43 V CA 2.614 64.907 62.300 -0.012 0.000 1.036 43 V CB -0.954 30.867 31.823 -0.003 0.000 0.654 43 V HN 0.713 nan 8.190 nan 0.000 0.451 44 K N -0.082 120.316 120.400 -0.003 0.000 2.026 44 K HA -0.260 4.058 4.320 -0.003 0.000 0.208 44 K C 1.957 178.554 176.600 -0.005 0.000 1.048 44 K CA 1.970 58.260 56.287 0.004 0.000 0.929 44 K CB -0.847 nan 32.500 nan 0.000 0.713 44 K HN 0.676 nan 8.250 nan 0.000 0.439 45 E N -0.172 120.017 120.200 -0.018 0.000 2.077 45 E HA -0.075 4.273 4.350 -0.003 0.000 0.193 45 E C 2.120 178.693 176.600 -0.045 0.000 0.989 45 E CA 1.236 57.619 56.400 -0.029 0.000 0.800 45 E CB -0.283 29.397 29.700 -0.033 0.000 0.746 45 E HN 0.589 nan 8.360 nan 0.000 0.452 46 I N 0.583 121.123 120.570 -0.049 0.000 2.179 46 I HA -0.324 3.844 4.170 -0.003 0.000 0.242 46 I C 2.445 178.510 176.117 -0.086 0.000 1.088 46 I CA 0.677 61.934 61.300 -0.072 0.000 1.357 46 I CB -0.285 37.673 38.000 -0.069 0.000 1.051 46 I HN 0.264 nan 8.210 nan 0.000 0.409 47 C N 0.794 120.062 119.300 -0.053 0.000 2.413 47 C HA -0.210 4.248 4.460 -0.003 0.000 0.276 47 C C 2.436 177.377 174.990 -0.082 0.000 1.236 47 C CA 1.029 60.020 59.018 -0.045 0.000 1.735 47 C CB -1.117 26.676 27.740 0.088 0.000 2.031 47 C HN 0.524 nan 8.230 nan 0.000 0.474 48 D N 0.278 120.660 120.400 -0.029 0.000 2.182 48 D HA -0.100 4.538 4.640 -0.003 0.000 0.201 48 D C 1.842 178.098 176.300 -0.074 0.000 0.986 48 D CA 0.851 54.835 54.000 -0.027 0.000 0.847 48 D CB -0.367 40.425 40.800 -0.013 0.000 0.942 48 D HN 0.320 nan 8.370 nan 0.000 0.467 49 L N -0.261 120.906 121.223 -0.094 0.000 2.084 49 L HA 0.031 4.369 4.340 -0.003 0.000 0.202 49 L C 2.104 178.893 176.870 -0.135 0.000 1.074 49 L CA 1.148 55.926 54.840 -0.104 0.000 0.757 49 L CB -0.512 41.487 42.059 -0.100 0.000 0.918 49 L HN -0.080 nan 8.230 nan 0.000 0.444 50 V N -0.310 119.500 119.914 -0.174 0.000 2.788 50 V HA -0.074 4.044 4.120 -0.003 0.000 0.251 50 V C 0.931 176.843 176.094 -0.302 0.000 1.068 50 V CA 0.568 62.748 62.300 -0.201 0.000 1.090 50 V CB -0.443 31.261 31.823 -0.199 0.000 0.710 50 V HN 0.666 nan 8.190 nan 0.000 0.467 51 K N 0.727 120.843 120.400 -0.473 0.000 3.278 51 K HA -0.168 4.150 4.320 -0.003 0.000 0.270 51 K C 0.179 176.240 176.600 -0.899 0.000 0.955 51 K CA 0.460 56.237 56.287 -0.849 0.000 0.723 51 K CB -1.694 30.587 32.500 -0.365 0.000 1.382 51 K HN 0.725 nan 8.250 nan 0.000 0.461 52 G N 0.063 108.335 108.800 -0.880 0.000 2.608 52 G HA2 0.465 4.424 3.960 -0.003 0.000 0.291 52 G HA3 0.465 4.424 3.960 -0.003 0.000 0.291 52 G C -3.152 171.594 174.900 -0.257 0.000 1.425 52 G CA -1.167 43.697 45.100 -0.393 0.000 0.787 52 G HN -0.125 nan 8.290 nan 0.000 0.484 53 P HA 0.204 nan 4.420 nan 0.000 0.258 53 P C -0.318 176.764 177.300 -0.364 0.000 1.172 53 P CA 0.168 63.173 63.100 -0.157 0.000 0.762 53 P CB 0.915 32.516 31.700 -0.165 0.000 0.764 54 V N 3.613 123.429 119.914 -0.164 0.000 2.325 54 V HA 0.176 4.294 4.120 -0.003 0.000 0.280 54 V C 0.657 176.700 176.094 -0.084 0.000 1.016 54 V CA -0.622 61.582 62.300 -0.160 0.000 0.818 54 V CB 1.160 32.932 31.823 -0.085 0.000 1.019 54 V HN 0.613 nan 8.190 nan 0.000 0.434 55 S N 3.839 119.480 115.700 -0.097 0.000 2.523 55 S HA 0.820 5.288 4.470 -0.003 0.000 0.275 55 S C -0.090 174.509 174.600 -0.001 0.000 1.281 55 S CA -0.023 58.164 58.200 -0.021 0.000 1.050 55 S CB 1.508 64.705 63.200 -0.006 0.000 0.937 55 S HN 1.332 nan 8.310 nan 0.000 0.492 56 A N 3.141 125.973 122.820 0.019 0.000 2.422 56 A HA 0.646 4.964 4.320 -0.003 0.000 0.302 56 A C -0.248 177.354 177.584 0.031 0.000 1.041 56 A CA -1.009 51.040 52.037 0.020 0.000 0.708 56 A CB 1.073 20.080 19.000 0.012 0.000 1.257 56 A HN 0.950 nan 8.150 nan 0.000 0.414 57 E N 1.347 121.566 120.200 0.032 0.000 2.313 57 E HA 0.548 4.896 4.350 -0.003 0.000 0.272 57 E C -0.008 176.607 176.600 0.026 0.000 1.038 57 E CA -0.716 55.707 56.400 0.037 0.000 0.863 57 E CB 1.343 31.071 29.700 0.046 0.000 1.060 57 E HN 0.647 nan 8.360 nan 0.000 0.402 58 V N 0.346 120.274 119.914 0.024 0.000 2.997 58 V HA 0.165 4.283 4.120 -0.003 0.000 0.311 58 V C 1.322 177.425 176.094 0.015 0.000 1.066 58 V CA -0.209 62.099 62.300 0.014 0.000 1.039 58 V CB 1.152 32.979 31.823 0.007 0.000 1.081 58 V HN 0.752 nan 8.190 nan 0.000 0.467 59 V N -0.864 119.056 119.914 0.009 0.000 2.379 59 V HA 0.066 4.184 4.120 -0.003 0.000 0.243 59 V C 1.447 177.547 176.094 0.010 0.000 1.035 59 V CA 1.335 63.641 62.300 0.010 0.000 1.035 59 V CB -0.593 31.235 31.823 0.007 0.000 0.673 59 V HN 0.879 nan 8.190 nan 0.000 0.457 60 S N -0.409 115.294 115.700 0.004 0.000 2.585 60 S HA 0.522 4.990 4.470 -0.003 0.000 0.273 60 S C 0.416 175.022 174.600 0.011 0.000 1.339 60 S CA -0.333 57.870 58.200 0.004 0.000 1.028 60 S CB 1.004 64.201 63.200 -0.006 0.000 0.906 60 S HN 0.437 nan 8.310 nan 0.000 0.528 61 L N 1.519 122.752 121.223 0.017 0.000 2.781 61 L HA 0.247 4.585 4.340 -0.003 0.000 0.245 61 L C 0.478 177.372 176.870 0.040 0.000 1.118 61 L CA -0.126 54.730 54.840 0.027 0.000 0.918 61 L CB 0.141 42.214 42.059 0.024 0.000 1.246 61 L HN 0.667 nan 8.230 nan 0.000 0.526 62 D N -1.033 119.390 120.400 0.039 0.000 2.304 62 D HA -0.100 4.538 4.640 -0.003 0.000 0.247 62 D C 0.945 177.296 176.300 0.084 0.000 1.089 62 D CA -0.382 53.657 54.000 0.066 0.000 0.910 62 D CB 1.536 42.368 40.800 0.054 0.000 1.199 62 D HN 0.044 nan 8.370 nan 0.000 0.426 63 Y N 1.767 122.069 120.300 0.003 0.000 2.114 63 Y HA -0.273 4.276 4.550 -0.001 0.000 0.282 63 Y C 2.087 177.989 175.900 0.003 0.000 1.165 63 Y CA 2.322 60.423 58.100 0.003 0.000 1.148 63 Y CB -0.119 38.342 38.460 0.001 0.000 0.972 63 Y HN 0.528 nan 8.280 nan 0.000 0.504 64 E N -0.272 119.857 120.200 -0.118 0.000 2.051 64 E HA -0.111 4.237 4.350 -0.003 0.000 0.192 64 E C 2.471 178.964 176.600 -0.179 0.000 0.991 64 E CA 1.589 57.859 56.400 -0.216 0.000 0.799 64 E CB -0.843 28.848 29.700 -0.015 0.000 0.748 64 E HN 0.629 nan 8.360 nan 0.000 0.449 65 G N 0.085 108.832 108.800 -0.087 0.000 2.418 65 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.217 65 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.217 65 G C 1.568 176.420 174.900 -0.079 0.000 1.158 65 G CA 0.868 45.929 45.100 -0.064 0.000 0.771 65 G HN 0.142 nan 8.290 nan 0.000 0.545 66 M N -0.112 119.436 119.600 -0.087 0.000 2.080 66 M HA -0.091 4.387 4.480 -0.003 0.000 0.260 66 M C 2.694 178.926 176.300 -0.113 0.000 1.068 66 M CA 1.142 56.397 55.300 -0.075 0.000 1.109 66 M CB -0.192 32.382 32.600 -0.044 0.000 1.342 66 M HN 0.142 nan 8.290 nan 0.000 0.405 67 V N -0.003 119.779 119.914 -0.220 0.000 2.295 67 V HA -0.303 3.815 4.120 -0.003 0.000 0.246 67 V C 2.321 178.332 176.094 -0.137 0.000 1.049 67 V CA 2.213 64.380 62.300 -0.221 0.000 1.024 67 V CB -0.910 30.664 31.823 -0.414 0.000 0.648 67 V HN 0.509 nan 8.190 nan 0.000 0.447 68 R N 0.431 120.852 120.500 -0.133 0.000 2.094 68 R HA -0.272 4.066 4.340 -0.003 0.000 0.239 68 R C 2.197 178.464 176.300 -0.055 0.000 1.137 68 R CA 2.543 58.594 56.100 -0.081 0.000 0.943 68 R CB -0.333 29.925 30.300 -0.069 0.000 0.850 68 R HN 0.595 nan 8.270 nan 0.000 0.433 69 E N -0.096 120.074 120.200 -0.050 0.000 2.106 69 E HA -0.102 4.246 4.350 -0.003 0.000 0.192 69 E C 1.974 178.559 176.600 -0.024 0.000 0.984 69 E CA 1.142 57.523 56.400 -0.030 0.000 0.806 69 E CB -0.105 29.582 29.700 -0.023 0.000 0.750 69 E HN 0.535 nan 8.360 nan 0.000 0.458 70 A N 1.287 124.088 122.820 -0.031 0.000 1.908 70 A HA -0.241 4.077 4.320 -0.003 0.000 0.218 70 A C 2.036 179.610 177.584 -0.018 0.000 1.181 70 A CA 1.601 53.626 52.037 -0.019 0.000 0.627 70 A CB -0.420 18.566 19.000 -0.023 0.000 0.818 70 A HN 0.083 nan 8.150 nan 0.000 0.445 71 R N -0.753 119.731 120.500 -0.028 0.000 2.096 71 R HA -0.149 4.189 4.340 -0.003 0.000 0.235 71 R C 2.329 178.618 176.300 -0.017 0.000 1.127 71 R CA 1.529 57.615 56.100 -0.023 0.000 0.968 71 R CB -0.284 29.998 30.300 -0.030 0.000 0.861 71 R HN 0.813 nan 8.270 nan 0.000 0.440 72 E N 0.971 121.160 120.200 -0.018 0.000 2.047 72 E HA -0.173 4.176 4.350 -0.003 0.000 0.191 72 E C 1.967 178.562 176.600 -0.008 0.000 0.987 72 E CA 0.931 57.323 56.400 -0.013 0.000 0.799 72 E CB 0.022 29.713 29.700 -0.014 0.000 0.752 72 E HN 0.264 nan 8.360 nan 0.000 0.449 73 L N 0.407 121.627 121.223 -0.006 0.000 2.083 73 L HA -0.155 4.183 4.340 -0.003 0.000 0.209 73 L C 2.654 179.526 176.870 0.002 0.000 1.083 73 L CA 1.011 55.851 54.840 0.000 0.000 0.752 73 L CB -0.478 41.584 42.059 0.005 0.000 0.899 73 L HN 0.258 nan 8.230 nan 0.000 0.433 74 A N -0.680 122.140 122.820 -0.000 0.000 1.972 74 A HA -0.250 4.068 4.320 -0.003 0.000 0.219 74 A C 2.117 179.696 177.584 -0.008 0.000 1.169 74 A CA 1.348 53.385 52.037 -0.001 0.000 0.635 74 A CB -0.406 18.592 19.000 -0.003 0.000 0.810 74 A HN 0.465 nan 8.150 nan 0.000 0.446 75 Q N -0.611 119.183 119.800 -0.009 0.000 2.437 75 Q HA -0.002 4.336 4.340 -0.003 0.000 0.210 75 Q C 1.684 177.679 176.000 -0.009 0.000 0.972 75 Q CA 0.738 56.534 55.803 -0.012 0.000 0.903 75 Q CB -0.263 28.468 28.738 -0.011 0.000 0.967 75 Q HN 0.785 nan 8.270 nan 0.000 0.486 76 I N -0.287 120.281 120.570 -0.003 0.000 2.252 76 I HA -0.151 4.018 4.170 -0.003 0.000 0.245 76 I C 0.963 177.084 176.117 0.007 0.000 1.102 76 I CA 0.605 61.907 61.300 0.003 0.000 1.385 76 I CB 0.069 38.074 38.000 0.009 0.000 1.064 76 I HN 0.066 nan 8.210 nan 0.000 0.414 77 S N -0.663 115.040 115.700 0.005 0.000 2.565 77 S HA 0.202 4.670 4.470 -0.003 0.000 0.274 77 S C -0.029 174.540 174.600 -0.052 0.000 1.144 77 S CA -0.844 57.356 58.200 0.000 0.000 0.849 77 S CB 1.413 64.661 63.200 0.079 0.000 1.103 77 S HN 0.124 nan 8.310 nan 0.000 0.455 78 E N 1.005 121.104 120.200 -0.169 0.000 2.265 78 E HA -0.025 4.323 4.350 -0.003 0.000 0.196 78 E C 0.534 176.968 176.600 -0.276 0.000 0.996 78 E CA 1.443 57.687 56.400 -0.260 0.000 0.832 78 E CB -0.598 28.885 29.700 -0.361 0.000 0.756 78 E HN 0.715 nan 8.360 nan 0.000 0.491 79 Y N 0.410 120.708 120.300 -0.003 0.000 2.519 79 Y HA 0.086 4.634 4.550 -0.003 0.000 0.287 79 Y C 0.760 176.652 175.900 -0.013 0.000 1.128 79 Y CA -0.330 57.763 58.100 -0.011 0.000 1.282 79 Y CB -0.041 38.399 38.460 -0.033 0.000 1.027 79 Y HN -0.173 nan 8.280 nan 0.000 0.551 80 V N 1.586 121.565 119.914 0.108 0.000 2.599 80 V HA 0.042 4.160 4.120 -0.003 0.000 0.300 80 V C 0.139 176.276 176.094 0.071 0.000 1.034 80 V CA -0.333 62.007 62.300 0.067 0.000 1.115 80 V CB 0.722 32.569 31.823 0.040 0.000 0.934 80 V HN -0.153 nan 8.190 nan 0.000 0.485 81 V N 6.072 126.030 119.914 0.072 0.000 2.540 81 V HA 0.456 4.574 4.120 -0.003 0.000 0.302 81 V C -0.167 175.977 176.094 0.084 0.000 1.035 81 V CA -0.711 61.655 62.300 0.110 0.000 0.873 81 V CB 2.004 33.931 31.823 0.173 0.000 0.992 81 V HN 0.576 nan 8.190 nan 0.000 0.428 82 I N 3.907 124.529 120.570 0.086 0.000 2.325 82 I HA 0.351 4.520 4.170 -0.003 0.000 0.291 82 I C 0.398 176.562 176.117 0.078 0.000 1.019 82 I CA -0.571 60.767 61.300 0.064 0.000 1.302 82 I CB 0.924 38.951 38.000 0.045 0.000 1.401 82 I HN 0.576 nan 8.210 nan 0.000 0.485 83 K N 6.322 126.764 120.400 0.069 0.000 2.339 83 K HA 0.440 4.758 4.320 -0.003 0.000 0.286 83 K C -0.562 176.077 176.600 0.064 0.000 1.050 83 K CA -0.067 56.267 56.287 0.078 0.000 0.956 83 K CB 0.941 33.488 32.500 0.078 0.000 0.990 83 K HN 0.390 nan 8.250 nan 0.000 0.475 84 I N 5.854 126.465 120.570 0.067 0.000 2.436 84 I HA 0.292 4.460 4.170 -0.003 0.000 0.289 84 I C -2.286 173.858 176.117 0.044 0.000 1.010 84 I CA -2.959 58.372 61.300 0.052 0.000 1.098 84 I CB 1.484 39.516 38.000 0.053 0.000 1.266 84 I HN 0.413 nan 8.210 nan 0.000 0.434 85 P HA 0.118 nan 4.420 nan 0.000 0.271 85 P C -0.311 176.997 177.300 0.013 0.000 1.218 85 P CA -0.608 62.502 63.100 0.015 0.000 0.780 85 P CB 0.774 32.484 31.700 0.016 0.000 0.901 86 M N 3.859 123.456 119.600 -0.005 0.000 2.685 86 M HA 0.185 4.663 4.480 -0.003 0.000 0.316 86 M C -0.497 175.809 176.300 0.010 0.000 1.523 86 M CA 0.612 55.912 55.300 0.001 0.000 1.472 86 M CB -1.453 31.140 32.600 -0.013 0.000 1.525 86 M HN 0.450 nan 8.290 nan 0.000 0.471 87 T N 2.255 116.818 114.554 0.015 0.000 2.841 87 T HA 0.659 5.007 4.350 -0.003 0.000 0.296 87 T C -2.499 172.210 174.700 0.015 0.000 1.166 87 T CA -1.499 60.611 62.100 0.016 0.000 1.007 87 T CB 1.350 70.231 68.868 0.021 0.000 1.253 87 T HN 0.228 nan 8.240 nan 0.000 0.511 88 P HA -0.049 nan 4.420 nan 0.000 0.215 88 P C 0.875 178.181 177.300 0.009 0.000 1.157 88 P CA 1.151 64.251 63.100 -0.001 0.000 0.868 88 P CB -0.063 31.632 31.700 -0.009 0.000 0.788 89 D N -1.011 119.408 120.400 0.031 0.000 2.144 89 D HA -0.101 4.537 4.640 -0.003 0.000 0.199 89 D C 2.240 178.617 176.300 0.128 0.000 0.984 89 D CA 1.649 55.700 54.000 0.084 0.000 0.834 89 D CB -1.136 39.727 40.800 0.104 0.000 0.955 89 D HN 0.131 nan 8.370 nan 0.000 0.465 90 G N 0.669 109.517 108.800 0.081 0.000 2.422 90 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.218 90 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.218 90 G C 1.520 176.462 174.900 0.071 0.000 1.146 90 G CA 0.275 45.419 45.100 0.074 0.000 0.769 90 G HN 0.181 nan 8.290 nan 0.000 0.547 91 I N 0.764 121.362 120.570 0.047 0.000 2.286 91 I HA -0.022 4.146 4.170 -0.003 0.000 0.245 91 I C 2.485 178.625 176.117 0.038 0.000 1.104 91 I CA 0.987 62.303 61.300 0.027 0.000 1.397 91 I CB -0.918 37.081 38.000 -0.001 0.000 1.072 91 I HN 0.193 nan 8.210 nan 0.000 0.417 92 K N 1.089 121.512 120.400 0.039 0.000 2.032 92 K HA -0.185 4.133 4.320 -0.003 0.000 0.209 92 K C 2.204 178.945 176.600 0.235 0.000 1.048 92 K CA 1.772 58.073 56.287 0.023 0.000 0.927 92 K CB -0.048 32.352 32.500 -0.167 0.000 0.712 92 K HN 0.256 nan 8.250 nan 0.000 0.441 93 A N 0.438 123.466 122.820 0.347 0.000 1.908 93 A HA -0.139 4.179 4.320 -0.003 0.000 0.218 93 A C 2.223 179.887 177.584 0.134 0.000 1.181 93 A CA 1.776 53.972 52.037 0.266 0.000 0.627 93 A CB -0.651 18.427 19.000 0.130 0.000 0.818 93 A HN 0.180 nan 8.150 nan 0.000 0.445 94 V N 0.304 120.275 119.914 0.094 0.000 2.343 94 V HA -0.264 3.854 4.120 -0.003 0.000 0.247 94 V C 2.527 178.649 176.094 0.047 0.000 1.051 94 V CA 2.263 64.596 62.300 0.055 0.000 1.036 94 V CB -0.661 31.183 31.823 0.035 0.000 0.654 94 V HN 0.615 nan 8.190 nan 0.000 0.451 95 K N -0.058 120.373 120.400 0.052 0.000 2.032 95 K HA -0.219 4.099 4.320 -0.003 0.000 0.209 95 K C 2.216 178.849 176.600 0.055 0.000 1.048 95 K CA 2.210 58.520 56.287 0.038 0.000 0.927 95 K CB -0.358 32.157 32.500 0.026 0.000 0.712 95 K HN 0.519 nan 8.250 nan 0.000 0.441 96 T N 1.869 116.485 114.554 0.103 0.000 2.701 96 T HA -0.102 4.246 4.350 -0.003 0.000 0.263 96 T C 1.905 176.637 174.700 0.052 0.000 1.040 96 T CA 1.401 63.563 62.100 0.103 0.000 1.147 96 T CB -0.129 68.852 68.868 0.188 0.000 0.865 96 T HN 0.159 nan 8.240 nan 0.000 0.426 97 L N 0.679 121.927 121.223 0.041 0.000 2.156 97 L HA -0.015 4.323 4.340 -0.003 0.000 0.208 97 L C 2.863 179.742 176.870 0.016 0.000 1.095 97 L CA 0.666 55.517 54.840 0.018 0.000 0.770 97 L CB -0.582 41.485 42.059 0.014 0.000 0.914 97 L HN 0.182 nan 8.230 nan 0.000 0.439 98 S N 0.203 115.913 115.700 0.018 0.000 2.365 98 S HA -0.246 4.222 4.470 -0.003 0.000 0.225 98 S C 2.237 176.840 174.600 0.005 0.000 1.039 98 S CA 1.453 59.657 58.200 0.007 0.000 1.033 98 S CB -0.347 62.854 63.200 0.002 0.000 0.887 98 S HN 0.511 nan 8.310 nan 0.000 0.447 99 A N 1.128 123.955 122.820 0.011 0.000 2.024 99 A HA -0.136 4.182 4.320 -0.003 0.000 0.220 99 A C 1.737 179.325 177.584 0.007 0.000 1.164 99 A CA 1.354 53.396 52.037 0.010 0.000 0.643 99 A CB -0.384 18.626 19.000 0.016 0.000 0.806 99 A HN 0.614 nan 8.150 nan 0.000 0.451 100 E N -1.453 118.751 120.200 0.007 0.000 2.465 100 E HA 0.295 4.643 4.350 -0.003 0.000 0.191 100 E C 0.990 177.588 176.600 -0.002 0.000 1.053 100 E CA 0.181 56.582 56.400 0.002 0.000 0.869 100 E CB -0.070 29.630 29.700 0.000 0.000 0.977 100 E HN 0.706 nan 8.360 nan 0.000 0.483 101 G N 1.965 110.764 108.800 -0.002 0.000 2.153 101 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.252 101 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.252 101 G C 0.181 175.079 174.900 -0.003 0.000 0.994 101 G CA -0.014 45.083 45.100 -0.005 0.000 0.698 101 G HN 0.273 nan 8.290 nan 0.000 0.521 102 I N 0.758 121.329 120.570 0.002 0.000 2.342 102 I HA 0.260 4.428 4.170 -0.003 0.000 0.291 102 I C 0.762 176.891 176.117 0.020 0.000 1.010 102 I CA -0.564 60.741 61.300 0.008 0.000 1.308 102 I CB 1.061 39.065 38.000 0.005 0.000 1.400 102 I HN -0.018 nan 8.210 nan 0.000 0.488 103 K N 4.622 125.043 120.400 0.036 0.000 2.270 103 K HA 0.369 4.688 4.320 -0.003 0.000 0.276 103 K C -0.133 176.522 176.600 0.092 0.000 1.023 103 K CA -0.286 56.037 56.287 0.061 0.000 0.955 103 K CB 0.959 33.520 32.500 0.102 0.000 0.975 103 K HN 0.645 nan 8.250 nan 0.000 0.471 104 T N -0.753 113.863 114.554 0.103 0.000 2.906 104 T HA 0.336 4.684 4.350 -0.003 0.000 0.295 104 T C -0.812 174.018 174.700 0.216 0.000 1.061 104 T CA -1.083 61.093 62.100 0.126 0.000 1.000 104 T CB 1.486 70.400 68.868 0.076 0.000 1.103 104 T HN 0.445 nan 8.240 nan 0.000 0.486 105 N N 1.676 120.501 118.700 0.209 0.000 2.576 105 N HA 0.321 5.059 4.740 -0.003 0.000 0.269 105 N C -1.245 174.358 175.510 0.155 0.000 1.058 105 N CA -0.610 52.587 53.050 0.246 0.000 0.860 105 N CB 1.257 39.874 38.487 0.217 0.000 1.249 105 N HN 0.582 nan 8.380 nan 0.000 0.525 106 V N 2.488 122.484 119.914 0.137 0.000 2.470 106 V HA 0.303 4.421 4.120 -0.003 0.000 0.276 106 V C 0.983 177.126 176.094 0.082 0.000 1.040 106 V CA -0.017 62.336 62.300 0.087 0.000 1.008 106 V CB 0.649 32.509 31.823 0.062 0.000 0.990 106 V HN 0.687 nan 8.190 nan 0.000 0.477 107 T N 4.454 119.043 114.554 0.058 0.000 2.927 107 T HA 0.614 4.962 4.350 -0.003 0.000 0.286 107 T C 0.157 174.767 174.700 -0.150 0.000 1.040 107 T CA -0.559 61.579 62.100 0.064 0.000 1.010 107 T CB 0.635 69.599 68.868 0.160 0.000 1.177 107 T HN 0.618 nan 8.240 nan 0.000 0.546 108 L N 0.689 121.579 121.223 -0.554 0.000 3.597 108 L HA -0.108 4.230 4.340 -0.003 0.000 0.440 108 L C -0.505 176.012 176.870 -0.587 0.000 1.277 108 L CA -0.210 54.115 54.840 -0.858 0.000 0.852 108 L CB -1.765 40.109 42.059 -0.308 0.000 1.708 108 L HN 0.294 nan 8.230 nan 0.000 0.885 109 V N 0.572 120.079 119.914 -0.679 0.000 2.370 109 V HA 0.269 4.387 4.120 -0.003 0.000 0.279 109 V C 0.601 176.330 176.094 -0.608 0.000 1.029 109 V CA 0.207 62.280 62.300 -0.378 0.000 0.870 109 V CB 1.293 33.012 31.823 -0.172 0.000 0.984 109 V HN 0.281 nan 8.190 nan 0.000 0.451 110 F N 2.303 122.215 119.950 -0.062 0.000 2.729 110 F HA 0.312 4.836 4.527 -0.004 0.000 0.315 110 F C 0.966 176.757 175.800 -0.016 0.000 1.102 110 F CA -0.078 57.904 58.000 -0.030 0.000 1.204 110 F CB 0.837 39.810 39.000 -0.046 0.000 1.052 110 F HN 0.532 nan 8.300 nan 0.000 0.551 111 S N -0.590 115.172 115.700 0.103 0.000 2.556 111 S HA 0.441 4.909 4.470 -0.003 0.000 0.271 111 S C -2.424 172.193 174.600 0.028 0.000 1.135 111 S CA -1.255 56.985 58.200 0.067 0.000 0.858 111 S CB 2.081 65.324 63.200 0.071 0.000 1.114 111 S HN -0.201 nan 8.310 nan 0.000 0.468 112 P HA 0.015 nan 4.420 nan 0.000 0.220 112 P C 1.498 178.825 177.300 0.044 0.000 1.148 112 P CA 1.568 64.683 63.100 0.025 0.000 0.803 112 P CB -0.282 31.442 31.700 0.039 0.000 0.782 113 A N 0.439 123.283 122.820 0.041 0.000 1.877 113 A HA -0.233 4.086 4.320 -0.003 0.000 0.216 113 A C 2.431 180.027 177.584 0.019 0.000 1.186 113 A CA 1.631 53.688 52.037 0.034 0.000 0.620 113 A CB -1.458 17.559 19.000 0.029 0.000 0.822 113 A HN 0.151 nan 8.150 nan 0.000 0.443 114 Q N -0.809 119.002 119.800 0.019 0.000 2.061 114 Q HA -0.161 4.178 4.340 -0.003 0.000 0.204 114 Q C 2.410 178.412 176.000 0.003 0.000 0.984 114 Q CA 1.538 57.347 55.803 0.009 0.000 0.846 114 Q CB -0.396 28.351 28.738 0.015 0.000 0.902 114 Q HN 0.696 nan 8.270 nan 0.000 0.421 115 A N 0.480 123.307 122.820 0.012 0.000 1.972 115 A HA -0.180 4.138 4.320 -0.003 0.000 0.219 115 A C 1.966 179.608 177.584 0.096 0.000 1.169 115 A CA 1.119 53.183 52.037 0.046 0.000 0.635 115 A CB -0.554 18.430 19.000 -0.028 0.000 0.810 115 A HN 0.326 nan 8.150 nan 0.000 0.446 116 I N -0.285 120.309 120.570 0.040 0.000 2.202 116 I HA -0.251 3.917 4.170 -0.003 0.000 0.242 116 I C 2.350 178.337 176.117 -0.217 0.000 1.091 116 I CA 1.088 62.332 61.300 -0.093 0.000 1.368 116 I CB -0.262 37.730 38.000 -0.012 0.000 1.058 116 I HN 0.299 nan 8.210 nan 0.000 0.410 117 L N 0.289 121.446 121.223 -0.109 0.000 2.046 117 L HA -0.216 4.122 4.340 -0.003 0.000 0.208 117 L C 2.854 179.653 176.870 -0.120 0.000 1.077 117 L CA 1.380 56.157 54.840 -0.105 0.000 0.747 117 L CB -0.927 41.100 42.059 -0.052 0.000 0.896 117 L HN 0.258 nan 8.230 nan 0.000 0.432 118 A N 0.238 123.008 122.820 -0.085 0.000 1.908 118 A HA -0.183 4.135 4.320 -0.003 0.000 0.218 118 A C 2.540 180.046 177.584 -0.131 0.000 1.181 118 A CA 1.898 53.899 52.037 -0.059 0.000 0.627 118 A CB -0.670 18.336 19.000 0.010 0.000 0.818 118 A HN 0.414 nan 8.150 nan 0.000 0.445 119 A N -0.409 122.246 122.820 -0.274 0.000 1.898 119 A HA -0.112 4.207 4.320 -0.003 0.000 0.216 119 A C 2.104 179.404 177.584 -0.472 0.000 1.181 119 A CA 1.621 53.338 52.037 -0.533 0.000 0.620 119 A CB -0.370 17.881 19.000 -1.248 0.000 0.819 119 A HN 0.512 nan 8.150 nan 0.000 0.442 120 K N -0.296 119.835 120.400 -0.449 0.000 2.148 120 K HA 0.002 4.321 4.320 -0.003 0.000 0.204 120 K C 2.053 178.578 176.600 -0.124 0.000 1.050 120 K CA 0.946 57.091 56.287 -0.236 0.000 0.942 120 K CB -0.234 32.158 32.500 -0.180 0.000 0.724 120 K HN 0.437 nan 8.250 nan 0.000 0.446 121 A N 0.579 123.331 122.820 -0.113 0.000 2.119 121 A HA 0.078 4.396 4.320 -0.003 0.000 0.217 121 A C 1.352 178.908 177.584 -0.046 0.000 1.153 121 A CA 1.188 53.189 52.037 -0.060 0.000 0.692 121 A CB -0.233 18.742 19.000 -0.041 0.000 0.799 121 A HN 0.422 nan 8.150 nan 0.000 0.458 122 G N -2.104 106.655 108.800 -0.068 0.000 2.145 122 G HA2 0.209 4.168 3.960 -0.003 0.000 0.176 122 G HA3 0.209 4.168 3.960 -0.003 0.000 0.176 122 G C 0.282 175.154 174.900 -0.046 0.000 1.013 122 G CA 0.087 45.156 45.100 -0.051 0.000 0.689 122 G HN 1.489 nan 8.290 nan 0.000 0.506 123 A N -0.181 122.611 122.820 -0.048 0.000 2.531 123 A HA 0.609 4.927 4.320 -0.003 0.000 0.236 123 A C 1.619 179.169 177.584 -0.056 0.000 1.062 123 A CA 1.542 53.569 52.037 -0.017 0.000 0.760 123 A CB 0.270 19.283 19.000 0.021 0.000 0.995 123 A HN 0.805 nan 8.150 nan 0.000 0.501 124 T N 0.961 115.469 114.554 -0.078 0.000 2.851 124 T HA 0.089 4.437 4.350 -0.003 0.000 0.262 124 T C -0.147 174.251 174.700 -0.504 0.000 1.043 124 T CA 1.609 63.527 62.100 -0.304 0.000 1.140 124 T CB -0.286 68.400 68.868 -0.304 0.000 0.872 124 T HN 0.589 nan 8.240 nan 0.000 0.446 125 Y N -0.093 120.266 120.300 0.098 0.000 2.581 125 Y HA 0.583 5.131 4.550 -0.004 0.000 0.345 125 Y C -0.485 175.479 175.900 0.107 0.000 1.036 125 Y CA -1.896 56.275 58.100 0.117 0.000 1.042 125 Y CB 1.606 40.147 38.460 0.135 0.000 1.289 125 Y HN -0.159 nan 8.280 nan 0.000 0.471 126 V N -1.159 118.929 119.914 0.290 0.000 2.769 126 V HA 0.784 4.902 4.120 -0.003 0.000 0.312 126 V C -0.616 175.553 176.094 0.124 0.000 1.061 126 V CA -0.984 61.422 62.300 0.175 0.000 0.931 126 V CB 1.756 33.663 31.823 0.139 0.000 1.010 126 V HN 0.730 nan 8.190 nan 0.000 0.433 127 S N 4.091 119.849 115.700 0.098 0.000 2.532 127 S HA 0.504 4.972 4.470 -0.003 0.000 0.256 127 S C -2.780 171.891 174.600 0.118 0.000 1.298 127 S CA -0.920 57.333 58.200 0.087 0.000 1.166 127 S CB 0.899 64.186 63.200 0.145 0.000 1.022 127 S HN 0.729 nan 8.310 nan 0.000 0.480 128 P HA 0.237 nan 4.420 nan 0.000 0.276 128 P C -0.812 176.507 177.300 0.031 0.000 1.235 128 P CA -0.357 62.724 63.100 -0.033 0.000 0.772 128 P CB 0.165 31.809 31.700 -0.094 0.000 0.871 129 F N 3.162 122.850 119.950 -0.437 0.000 2.406 129 F HA 0.074 4.601 4.527 -0.000 0.000 0.358 129 F C 1.513 177.216 175.800 -0.162 0.000 1.161 129 F CA -0.358 57.449 58.000 -0.321 0.000 1.185 129 F CB -0.427 38.313 39.000 -0.433 0.000 1.421 129 F HN 0.088 nan 8.300 nan 0.000 0.576 130 V N 2.764 122.616 119.914 -0.103 0.000 2.229 130 V HA -0.209 3.909 4.120 -0.003 0.000 0.243 130 V C 2.397 178.422 176.094 -0.114 0.000 1.042 130 V CA 2.399 64.597 62.300 -0.171 0.000 1.000 130 V CB -1.015 30.564 31.823 -0.408 0.000 0.637 130 V HN 0.824 nan 8.190 nan 0.000 0.446 131 G N -0.970 107.737 108.800 -0.156 0.000 2.432 131 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.219 131 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.219 131 G C 1.751 176.732 174.900 0.136 0.000 1.135 131 G CA 0.766 45.897 45.100 0.052 0.000 0.767 131 G HN 0.390 nan 8.290 nan 0.000 0.550 132 R N -0.942 119.668 120.500 0.183 0.000 2.092 132 R HA 0.084 4.422 4.340 -0.003 0.000 0.231 132 R C 2.576 179.009 176.300 0.222 0.000 1.119 132 R CA 0.870 57.122 56.100 0.252 0.000 0.970 132 R CB -0.139 30.437 30.300 0.461 0.000 0.864 132 R HN 0.231 nan 8.270 nan 0.000 0.440 133 M N 0.414 120.162 119.600 0.246 0.000 2.156 133 M HA -0.127 4.351 4.480 -0.003 0.000 0.264 133 M C 1.334 177.706 176.300 0.121 0.000 1.067 133 M CA 1.469 56.878 55.300 0.181 0.000 1.131 133 M CB -0.677 32.037 32.600 0.190 0.000 1.368 133 M HN 0.011 nan 8.290 nan 0.000 0.416 134 D N 0.976 121.451 120.400 0.124 0.000 2.133 134 D HA -0.176 4.462 4.640 -0.003 0.000 0.195 134 D C 1.443 177.811 176.300 0.112 0.000 0.997 134 D CA 1.319 55.398 54.000 0.132 0.000 0.840 134 D CB -0.265 40.659 40.800 0.206 0.000 0.947 134 D HN 0.283 nan 8.370 nan 0.000 0.452 135 D N -0.637 119.831 120.400 0.112 0.000 2.218 135 D HA -0.084 4.555 4.640 -0.003 0.000 0.204 135 D C 1.630 177.966 176.300 0.061 0.000 0.976 135 D CA 0.268 54.320 54.000 0.086 0.000 0.853 135 D CB -0.071 40.782 40.800 0.087 0.000 0.939 135 D HN 0.142 nan 8.370 nan 0.000 0.481 136 L N 0.050 121.307 121.223 0.057 0.000 2.610 136 L HA 0.092 4.430 4.340 -0.003 0.000 0.232 136 L C 0.917 177.808 176.870 0.035 0.000 1.149 136 L CA 0.506 55.366 54.840 0.034 0.000 0.872 136 L CB -0.465 41.607 42.059 0.022 0.000 0.992 136 L HN -0.149 nan 8.230 nan 0.000 0.447 137 S N -0.710 115.018 115.700 0.047 0.000 3.476 137 S HA -0.273 4.195 4.470 -0.003 0.000 0.309 137 S C 1.150 175.774 174.600 0.041 0.000 1.222 137 S CA 1.088 59.314 58.200 0.043 0.000 0.922 137 S CB -1.715 61.503 63.200 0.031 0.000 1.023 137 S HN 0.715 nan 8.310 nan 0.000 0.591 138 N N 1.203 119.930 118.700 0.046 0.000 2.270 138 N HA 0.095 4.833 4.740 -0.003 0.000 0.198 138 N C -0.660 174.881 175.510 0.051 0.000 1.117 138 N CA 0.091 53.167 53.050 0.043 0.000 0.845 138 N CB 0.355 38.866 38.487 0.041 0.000 0.980 138 N HN 0.366 nan 8.380 nan 0.000 0.486 139 D N -0.141 120.296 120.400 0.060 0.000 4.161 139 D HA -0.104 4.535 4.640 -0.003 0.000 0.246 139 D C 0.967 177.301 176.300 0.058 0.000 1.064 139 D CA 0.485 54.522 54.000 0.061 0.000 1.187 139 D CB -0.910 39.918 40.800 0.048 0.000 0.871 139 D HN 0.430 nan 8.370 nan 0.000 0.413 140 G N 2.416 111.253 108.800 0.061 0.000 2.422 140 G HA2 -0.228 3.731 3.960 -0.003 0.000 0.218 140 G HA3 -0.228 3.731 3.960 -0.003 0.000 0.218 140 G C 1.623 176.517 174.900 -0.009 0.000 1.140 140 G CA 0.723 45.842 45.100 0.030 0.000 0.775 140 G HN 0.473 nan 8.290 nan 0.000 0.545 141 M N 0.375 119.977 119.600 0.003 0.000 2.229 141 M HA -0.012 4.466 4.480 -0.003 0.000 0.264 141 M C 2.699 179.000 176.300 0.001 0.000 1.063 141 M CA 0.714 56.011 55.300 -0.005 0.000 1.114 141 M CB -0.615 32.010 32.600 0.042 0.000 1.387 141 M HN 0.358 nan 8.290 nan 0.000 0.420 142 R N 0.940 121.449 120.500 0.016 0.000 2.075 142 R HA -0.129 4.209 4.340 -0.003 0.000 0.232 142 R C 2.203 178.507 176.300 0.007 0.000 1.126 142 R CA 1.828 57.936 56.100 0.014 0.000 0.963 142 R CB -0.948 29.366 30.300 0.023 0.000 0.858 142 R HN 0.679 nan 8.270 nan 0.000 0.435 143 M N -0.347 119.259 119.600 0.010 0.000 2.229 143 M HA 0.079 4.557 4.480 -0.003 0.000 0.264 143 M C 2.132 178.417 176.300 -0.025 0.000 1.063 143 M CA 1.892 57.196 55.300 0.006 0.000 1.114 143 M CB -0.645 31.972 32.600 0.029 0.000 1.387 143 M HN 0.237 nan 8.290 nan 0.000 0.420 144 L N 1.397 122.595 121.223 -0.041 0.000 2.017 144 L HA 0.086 4.425 4.340 -0.003 0.000 0.208 144 L C 2.465 179.297 176.870 -0.065 0.000 1.073 144 L CA 2.401 57.198 54.840 -0.072 0.000 0.745 144 L CB -1.380 40.629 42.059 -0.084 0.000 0.894 144 L HN 0.455 nan 8.230 nan 0.000 0.432 145 G N -1.290 107.488 108.800 -0.037 0.000 2.442 145 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.219 145 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.219 145 G C 1.451 176.341 174.900 -0.018 0.000 1.141 145 G CA 0.896 45.982 45.100 -0.024 0.000 0.763 145 G HN 0.555 nan 8.290 nan 0.000 0.554 146 E N -0.198 119.994 120.200 -0.013 0.000 2.106 146 E HA -0.008 4.340 4.350 -0.003 0.000 0.192 146 E C 2.460 179.058 176.600 -0.003 0.000 0.984 146 E CA 0.409 56.811 56.400 0.004 0.000 0.806 146 E CB -0.079 29.631 29.700 0.016 0.000 0.750 146 E HN 0.497 nan 8.360 nan 0.000 0.458 147 I N 0.436 120.969 120.570 -0.063 0.000 2.286 147 I HA -0.231 3.937 4.170 -0.003 0.000 0.245 147 I C 2.292 178.291 176.117 -0.196 0.000 1.104 147 I CA 0.586 61.787 61.300 -0.165 0.000 1.397 147 I CB -0.126 37.709 38.000 -0.276 0.000 1.072 147 I HN -0.023 nan 8.210 nan 0.000 0.417 148 V N 0.932 120.768 119.914 -0.131 0.000 2.252 148 V HA -0.333 3.785 4.120 -0.003 0.000 0.249 148 V C 2.573 178.688 176.094 0.036 0.000 1.056 148 V CA 2.383 64.654 62.300 -0.049 0.000 1.022 148 V CB -0.659 31.141 31.823 -0.038 0.000 0.641 148 V HN 0.461 nan 8.190 nan 0.000 0.445 149 E N 0.364 120.579 120.200 0.025 0.000 2.085 149 E HA -0.228 4.121 4.350 -0.003 0.000 0.194 149 E C 1.915 178.561 176.600 0.077 0.000 0.994 149 E CA 1.863 58.284 56.400 0.035 0.000 0.801 149 E CB -0.425 29.286 29.700 0.019 0.000 0.743 149 E HN 0.613 nan 8.360 nan 0.000 0.453 150 I N -0.365 120.299 120.570 0.157 0.000 2.252 150 I HA -0.252 3.917 4.170 -0.003 0.000 0.245 150 I C 1.794 178.208 176.117 0.495 0.000 1.102 150 I CA 0.897 62.389 61.300 0.319 0.000 1.385 150 I CB -0.279 37.963 38.000 0.403 0.000 1.064 150 I HN 0.181 nan 8.210 nan 0.000 0.414 151 Y N 1.119 121.574 120.300 0.258 0.000 2.224 151 Y HA -0.201 4.346 4.550 -0.004 0.000 0.289 151 Y C 2.472 178.420 175.900 0.080 0.000 1.146 151 Y CA 0.812 59.086 58.100 0.289 0.000 1.182 151 Y CB -1.073 37.538 38.460 0.252 0.000 0.983 151 Y HN 0.257 nan 8.280 nan 0.000 0.524 152 N N 0.247 119.049 118.700 0.170 0.000 2.120 152 N HA -0.153 4.585 4.740 -0.003 0.000 0.188 152 N C 1.442 176.899 175.510 -0.089 0.000 1.024 152 N CA 1.092 54.158 53.050 0.026 0.000 0.852 152 N CB -0.532 37.956 38.487 0.001 0.000 1.003 152 N HN 0.322 nan 8.380 nan 0.000 0.424 153 N N -0.037 118.561 118.700 -0.169 0.000 2.149 153 N HA -0.146 4.592 4.740 -0.003 0.000 0.188 153 N C 0.775 175.915 175.510 -0.616 0.000 1.019 153 N CA 1.123 53.898 53.050 -0.458 0.000 0.857 153 N CB -0.220 37.829 38.487 -0.730 0.000 0.997 153 N HN 0.431 nan 8.380 nan 0.000 0.426 154 Y N -1.152 118.983 120.300 -0.276 0.000 2.453 154 Y HA 0.351 4.900 4.550 -0.002 0.000 0.247 154 Y C 1.390 176.955 175.900 -0.559 0.000 1.124 154 Y CA -0.232 57.551 58.100 -0.529 0.000 1.243 154 Y CB 0.104 37.938 38.460 -1.043 0.000 1.213 154 Y HN -0.014 nan 8.280 nan 0.000 0.523 155 G N 1.127 109.784 108.800 -0.239 0.000 2.356 155 G HA2 -0.337 3.622 3.960 -0.003 0.000 0.296 155 G HA3 -0.337 3.622 3.960 -0.003 0.000 0.296 155 G C -0.220 174.574 174.900 -0.177 0.000 1.022 155 G CA -0.179 44.830 45.100 -0.152 0.000 0.961 155 G HN 0.154 nan 8.290 nan 0.000 0.510 156 F N -0.086 119.802 119.950 -0.103 0.000 2.607 156 F HA 0.271 4.797 4.527 -0.003 0.000 0.374 156 F C 1.698 177.387 175.800 -0.184 0.000 1.104 156 F CA 0.367 58.226 58.000 -0.235 0.000 1.296 156 F CB 0.508 39.162 39.000 -0.577 0.000 1.085 156 F HN 0.252 nan 8.300 nan 0.000 0.584 157 E N -0.060 120.167 120.200 0.046 0.000 2.268 157 E HA -0.075 4.274 4.350 -0.003 0.000 0.195 157 E C 0.589 177.174 176.600 -0.025 0.000 0.995 157 E CA 0.733 57.133 56.400 -0.000 0.000 0.836 157 E CB -0.447 29.246 29.700 -0.011 0.000 0.763 157 E HN 0.514 nan 8.360 nan 0.000 0.491 158 T N 2.504 117.027 114.554 -0.053 0.000 2.905 158 T HA -0.022 4.326 4.350 -0.003 0.000 0.299 158 T C 0.156 174.925 174.700 0.116 0.000 1.024 158 T CA 0.398 62.477 62.100 -0.036 0.000 1.151 158 T CB 0.327 69.142 68.868 -0.088 0.000 0.987 158 T HN 0.058 nan 8.240 nan 0.000 0.535 159 E N 2.118 122.385 120.200 0.112 0.000 2.204 159 E HA 0.369 4.717 4.350 -0.003 0.000 0.276 159 E C -0.234 176.557 176.600 0.318 0.000 0.974 159 E CA -0.659 55.880 56.400 0.232 0.000 0.815 159 E CB 1.699 31.541 29.700 0.236 0.000 1.119 159 E HN 0.511 nan 8.360 nan 0.000 0.393 160 I N 3.242 123.943 120.570 0.218 0.000 2.342 160 I HA 0.207 4.375 4.170 -0.003 0.000 0.291 160 I C -0.059 176.072 176.117 0.024 0.000 1.010 160 I CA -0.260 61.096 61.300 0.093 0.000 1.308 160 I CB 0.637 38.615 38.000 -0.036 0.000 1.400 160 I HN 0.290 nan 8.210 nan 0.000 0.488 161 I N 6.565 127.132 120.570 -0.005 0.000 2.306 161 I HA 0.323 4.491 4.170 -0.003 0.000 0.288 161 I C 0.596 176.635 176.117 -0.130 0.000 1.036 161 I CA -0.473 60.751 61.300 -0.128 0.000 1.221 161 I CB 1.199 39.114 38.000 -0.142 0.000 1.385 161 I HN 0.623 nan 8.210 nan 0.000 0.472 162 A N 5.790 128.516 122.820 -0.156 0.000 2.515 162 A HA 0.581 4.899 4.320 -0.003 0.000 0.263 162 A C 0.389 177.847 177.584 -0.209 0.000 1.096 162 A CA 0.123 52.057 52.037 -0.170 0.000 0.769 162 A CB -0.081 18.822 19.000 -0.161 0.000 1.040 162 A HN 0.811 nan 8.150 nan 0.000 0.505 163 A N 2.234 124.901 122.820 -0.255 0.000 2.347 163 A HA 0.793 5.111 4.320 -0.003 0.000 0.301 163 A C 0.862 178.169 177.584 -0.462 0.000 1.163 163 A CA 0.137 51.946 52.037 -0.381 0.000 0.860 163 A CB 0.562 19.246 19.000 -0.527 0.000 1.367 163 A HN 2.325 nan 8.150 nan 0.000 0.461 164 S N -0.783 114.582 115.700 -0.559 0.000 3.631 164 S HA -0.117 4.351 4.470 -0.003 0.000 0.366 164 S C -0.030 174.429 174.600 -0.235 0.000 0.993 164 S CA 0.428 58.398 58.200 -0.384 0.000 1.167 164 S CB -1.735 61.255 63.200 -0.349 0.000 0.909 164 S HN 0.669 nan 8.310 nan 0.000 0.478 165 I N 2.563 123.021 120.570 -0.186 0.000 2.371 165 I HA 0.344 4.512 4.170 -0.003 0.000 0.290 165 I C 1.538 177.661 176.117 0.010 0.000 1.028 165 I CA -0.000 61.254 61.300 -0.076 0.000 1.345 165 I CB 1.127 39.075 38.000 -0.086 0.000 1.407 165 I HN 0.440 nan 8.210 nan 0.000 0.501 166 R N 4.589 125.127 120.500 0.063 0.000 2.453 166 R HA 0.181 4.519 4.340 -0.003 0.000 0.233 166 R C -0.433 175.806 176.300 -0.102 0.000 0.895 166 R CA -0.025 56.042 56.100 -0.054 0.000 1.028 166 R CB 0.485 30.794 30.300 0.015 0.000 1.255 166 R HN 0.850 nan 8.270 nan 0.000 0.571 167 H N -3.902 115.128 119.070 -0.067 0.000 3.003 167 H HA 0.318 4.872 4.556 -0.003 0.000 0.327 167 H C -2.725 172.549 175.328 -0.090 0.000 1.353 167 H CA -1.775 54.201 56.048 -0.120 0.000 1.142 167 H CB 0.670 30.312 29.762 -0.201 0.000 1.864 167 H HN -0.365 nan 8.280 nan 0.000 0.529 168 P HA -0.190 nan 4.420 nan 0.000 0.216 168 P C 1.445 178.810 177.300 0.108 0.000 1.150 168 P CA 1.596 64.739 63.100 0.071 0.000 0.843 168 P CB 0.123 31.839 31.700 0.026 0.000 0.787 169 M N -2.140 117.576 119.600 0.193 0.000 2.229 169 M HA -0.135 4.343 4.480 -0.003 0.000 0.264 169 M C 2.038 178.459 176.300 0.202 0.000 1.063 169 M CA 1.560 56.950 55.300 0.151 0.000 1.114 169 M CB -1.873 30.773 32.600 0.076 0.000 1.387 169 M HN 0.212 nan 8.290 nan 0.000 0.420 170 H N -0.809 118.342 119.070 0.135 0.000 2.319 170 H HA -0.119 4.436 4.556 -0.003 0.000 0.299 170 H C 2.144 177.443 175.328 -0.049 0.000 1.092 170 H CA 1.314 57.329 56.048 -0.055 0.000 1.302 170 H CB 0.242 29.832 29.762 -0.287 0.000 1.373 170 H HN 0.123 nan 8.280 nan 0.000 0.497 171 V N 0.197 120.165 119.914 0.090 0.000 2.343 171 V HA -0.217 3.901 4.120 -0.003 0.000 0.247 171 V C 2.421 178.521 176.094 0.011 0.000 1.051 171 V CA 1.366 63.677 62.300 0.018 0.000 1.036 171 V CB -0.371 31.448 31.823 -0.006 0.000 0.654 171 V HN 0.242 nan 8.190 nan 0.000 0.451 172 V N -0.213 119.718 119.914 0.027 0.000 2.307 172 V HA -0.234 3.884 4.120 -0.003 0.000 0.245 172 V C 2.419 178.525 176.094 0.020 0.000 1.045 172 V CA 2.001 64.311 62.300 0.015 0.000 1.024 172 V CB -0.587 31.248 31.823 0.020 0.000 0.651 172 V HN 0.574 nan 8.190 nan 0.000 0.449 173 E N 0.100 120.326 120.200 0.042 0.000 2.110 173 E HA -0.170 4.178 4.350 -0.003 0.000 0.193 173 E C 2.313 178.922 176.600 0.014 0.000 0.988 173 E CA 1.216 57.638 56.400 0.037 0.000 0.804 173 E CB -0.302 29.440 29.700 0.070 0.000 0.745 173 E HN 0.593 nan 8.360 nan 0.000 0.458 174 A N 1.336 124.159 122.820 0.004 0.000 1.902 174 A HA -0.129 4.189 4.320 -0.003 0.000 0.217 174 A C 2.362 179.931 177.584 -0.024 0.000 1.181 174 A CA 1.697 53.719 52.037 -0.025 0.000 0.623 174 A CB -0.592 18.378 19.000 -0.049 0.000 0.818 174 A HN 0.303 nan 8.150 nan 0.000 0.443 175 A N -0.518 122.292 122.820 -0.017 0.000 1.930 175 A HA 0.027 4.345 4.320 -0.003 0.000 0.217 175 A C 2.126 179.705 177.584 -0.009 0.000 1.175 175 A CA 1.377 53.404 52.037 -0.016 0.000 0.627 175 A CB -0.542 18.448 19.000 -0.017 0.000 0.815 175 A HN 0.453 nan 8.150 nan 0.000 0.443 176 L N -1.160 120.060 121.223 -0.005 0.000 2.141 176 L HA -0.122 4.216 4.340 -0.003 0.000 0.209 176 L C 2.571 179.439 176.870 -0.004 0.000 1.094 176 L CA 1.183 56.022 54.840 -0.002 0.000 0.763 176 L CB -0.288 41.772 42.059 0.002 0.000 0.908 176 L HN 0.413 nan 8.230 nan 0.000 0.437 177 M N -1.290 118.306 119.600 -0.007 0.000 2.558 177 M HA 0.154 4.632 4.480 -0.003 0.000 0.255 177 M C 1.180 177.473 176.300 -0.011 0.000 1.113 177 M CA 0.796 56.090 55.300 -0.009 0.000 1.097 177 M CB 0.207 32.798 32.600 -0.015 0.000 1.426 177 M HN 0.328 nan 8.290 nan 0.000 0.488 178 G N 1.636 110.429 108.800 -0.012 0.000 2.204 178 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.244 178 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.244 178 G C -0.057 174.834 174.900 -0.015 0.000 1.062 178 G CA -0.040 45.053 45.100 -0.010 0.000 0.798 178 G HN 0.344 nan 8.290 nan 0.000 0.496 179 V N 0.081 119.979 119.914 -0.026 0.000 2.872 179 V HA 0.169 4.287 4.120 -0.003 0.000 0.307 179 V C 1.615 177.693 176.094 -0.028 0.000 1.072 179 V CA 0.972 63.251 62.300 -0.036 0.000 1.148 179 V CB 0.680 32.466 31.823 -0.061 0.000 0.954 179 V HN 0.430 nan 8.190 nan 0.000 0.490 180 D N 4.299 124.691 120.400 -0.014 0.000 2.117 180 D HA 0.051 4.689 4.640 -0.003 0.000 0.198 180 D C 0.320 176.592 176.300 -0.046 0.000 0.982 180 D CA 1.672 55.674 54.000 0.004 0.000 0.828 180 D CB 0.322 41.159 40.800 0.061 0.000 0.967 180 D HN 0.482 nan 8.370 nan 0.000 0.464 181 I N 0.305 120.802 120.570 -0.122 0.000 2.656 181 I HA 0.180 4.348 4.170 -0.003 0.000 0.292 181 I C -0.839 175.107 176.117 -0.285 0.000 1.144 181 I CA -1.067 60.059 61.300 -0.290 0.000 1.038 181 I CB 3.364 41.041 38.000 -0.539 0.000 1.244 181 I HN -0.300 nan 8.210 nan 0.000 0.420 182 V N 3.580 123.327 119.914 -0.279 0.000 2.495 182 V HA 0.640 4.758 4.120 -0.003 0.000 0.298 182 V C -0.624 175.333 176.094 -0.229 0.000 1.031 182 V CA 0.063 62.234 62.300 -0.215 0.000 0.871 182 V CB 1.860 33.606 31.823 -0.129 0.000 0.988 182 V HN 0.836 nan 8.190 nan 0.000 0.432 183 T N 8.602 123.042 114.554 -0.190 0.000 2.771 183 T HA 0.777 5.125 4.350 -0.003 0.000 0.281 183 T C -0.519 174.151 174.700 -0.050 0.000 0.982 183 T CA -0.469 61.584 62.100 -0.078 0.000 0.978 183 T CB 0.433 69.281 68.868 -0.033 0.000 0.930 183 T HN 0.971 nan 8.240 nan 0.000 0.447 184 M N 4.349 123.957 119.600 0.015 0.000 2.569 184 M HA 0.642 5.120 4.480 -0.003 0.000 0.279 184 M C -2.964 173.379 176.300 0.071 0.000 1.253 184 M CA -2.470 52.839 55.300 0.016 0.000 0.867 184 M CB 1.773 34.379 32.600 0.010 0.000 1.727 184 M HN 0.192 nan 8.290 nan 0.000 0.467 185 P HA 0.107 nan 4.420 nan 0.000 0.272 185 P C -0.011 177.399 177.300 0.184 0.000 1.230 185 P CA -0.279 62.892 63.100 0.119 0.000 0.788 185 P CB 0.394 32.145 31.700 0.086 0.000 0.949 186 F N 2.530 122.529 119.950 0.081 0.000 2.161 186 F HA -0.202 4.323 4.527 -0.003 0.000 0.300 186 F C 2.170 178.049 175.800 0.132 0.000 1.089 186 F CA 2.038 60.112 58.000 0.123 0.000 1.282 186 F CB -0.985 38.078 39.000 0.106 0.000 1.010 186 F HN 0.352 nan 8.300 nan 0.000 0.485 187 A N -0.361 122.496 122.820 0.060 0.000 1.940 187 A HA -0.155 4.163 4.320 -0.003 0.000 0.219 187 A C 2.322 179.876 177.584 -0.050 0.000 1.176 187 A CA 2.053 54.077 52.037 -0.021 0.000 0.631 187 A CB -1.352 17.680 19.000 0.053 0.000 0.814 187 A HN 0.262 nan 8.150 nan 0.000 0.446 188 V N -0.520 119.387 119.914 -0.011 0.000 2.379 188 V HA -0.190 3.928 4.120 -0.003 0.000 0.245 188 V C 2.437 178.510 176.094 -0.034 0.000 1.044 188 V CA 1.723 64.018 62.300 -0.009 0.000 1.036 188 V CB -0.747 31.081 31.823 0.010 0.000 0.664 188 V HN 0.564 nan 8.190 nan 0.000 0.453 189 L N 0.547 121.744 121.223 -0.044 0.000 2.012 189 L HA -0.185 4.153 4.340 -0.003 0.000 0.210 189 L C 2.437 179.303 176.870 -0.007 0.000 1.073 189 L CA 1.974 56.797 54.840 -0.028 0.000 0.748 189 L CB -0.767 41.330 42.059 0.063 0.000 0.891 189 L HN 0.384 nan 8.230 nan 0.000 0.431 190 E N -0.605 119.511 120.200 -0.138 0.000 2.118 190 E HA -0.283 4.065 4.350 -0.003 0.000 0.195 190 E C 2.155 178.789 176.600 0.057 0.000 0.992 190 E CA 1.456 57.811 56.400 -0.075 0.000 0.804 190 E CB -0.152 29.402 29.700 -0.244 0.000 0.741 190 E HN 0.499 nan 8.360 nan 0.000 0.458 191 K N 0.251 120.647 120.400 -0.006 0.000 2.147 191 K HA -0.141 4.177 4.320 -0.003 0.000 0.205 191 K C 1.892 178.491 176.600 -0.002 0.000 1.049 191 K CA 0.676 56.963 56.287 -0.001 0.000 0.936 191 K CB 0.005 32.497 32.500 -0.014 0.000 0.722 191 K HN 0.001 nan 8.250 nan 0.000 0.446 192 L N -0.200 120.994 121.223 -0.048 0.000 2.191 192 L HA -0.125 4.213 4.340 -0.003 0.000 0.212 192 L C 1.744 178.485 176.870 -0.216 0.000 1.103 192 L CA 1.585 56.332 54.840 -0.154 0.000 0.769 192 L CB -0.724 41.181 42.059 -0.257 0.000 0.908 192 L HN 0.092 nan 8.230 nan 0.000 0.438 193 F N -0.215 119.631 119.950 -0.174 0.000 2.293 193 F HA -0.091 4.434 4.527 -0.003 0.000 0.300 193 F C 1.415 177.157 175.800 -0.096 0.000 1.086 193 F CA 0.791 58.681 58.000 -0.183 0.000 1.375 193 F CB -0.357 38.473 39.000 -0.283 0.000 1.045 193 F HN -0.051 nan 8.300 nan 0.000 0.516 194 K N 0.321 120.780 120.400 0.098 0.000 2.172 194 K HA 0.272 4.590 4.320 -0.003 0.000 0.276 194 K C -0.722 175.936 176.600 0.096 0.000 1.013 194 K CA -0.346 55.986 56.287 0.074 0.000 0.913 194 K CB 1.326 33.843 32.500 0.028 0.000 1.055 194 K HN 0.027 nan 8.250 nan 0.000 0.461 195 H N 3.217 122.287 119.070 -0.001 0.000 3.029 195 H HA 0.114 4.668 4.556 -0.003 0.000 0.358 195 H C -2.245 173.080 175.328 -0.005 0.000 1.129 195 H CA -1.614 54.429 56.048 -0.008 0.000 1.230 195 H CB 2.462 32.217 29.762 -0.012 0.000 1.827 195 H HN 0.326 nan 8.280 nan 0.000 0.530 196 P HA -0.117 nan 4.420 nan 0.000 0.220 196 P C 1.480 178.850 177.300 0.117 0.000 1.148 196 P CA 0.849 63.941 63.100 -0.012 0.000 0.803 196 P CB 0.438 32.078 31.700 -0.100 0.000 0.782 197 M N -0.786 119.018 119.600 0.340 0.000 2.254 197 M HA -0.038 4.440 4.480 -0.003 0.000 0.265 197 M C 1.950 178.315 176.300 0.109 0.000 1.066 197 M CA 1.433 56.855 55.300 0.203 0.000 1.123 197 M CB -1.984 30.717 32.600 0.168 0.000 1.388 197 M HN -0.049 nan 8.290 nan 0.000 0.425 198 T N 1.054 115.689 114.554 0.135 0.000 2.708 198 T HA -0.137 4.211 4.350 -0.003 0.000 0.266 198 T C 1.261 176.005 174.700 0.073 0.000 1.037 198 T CA 1.659 63.810 62.100 0.085 0.000 1.146 198 T CB -0.249 68.675 68.868 0.093 0.000 0.865 198 T HN 0.305 nan 8.240 nan 0.000 0.435 199 D N 1.199 121.641 120.400 0.070 0.000 2.117 199 D HA -0.007 4.631 4.640 -0.003 0.000 0.197 199 D C 2.094 178.417 176.300 0.037 0.000 0.987 199 D CA 0.702 54.730 54.000 0.046 0.000 0.829 199 D CB -0.498 40.321 40.800 0.031 0.000 0.961 199 D HN 0.313 nan 8.370 nan 0.000 0.460 200 L N 0.532 121.775 121.223 0.033 0.000 2.056 200 L HA -0.008 4.331 4.340 -0.003 0.000 0.207 200 L C 2.590 179.460 176.870 0.000 0.000 1.078 200 L CA 1.293 56.140 54.840 0.012 0.000 0.749 200 L CB -0.739 41.323 42.059 0.005 0.000 0.901 200 L HN 0.092 nan 8.230 nan 0.000 0.433 201 G N 0.405 109.211 108.800 0.010 0.000 2.440 201 G HA2 -0.256 3.703 3.960 -0.003 0.000 0.218 201 G HA3 -0.256 3.703 3.960 -0.003 0.000 0.218 201 G C 1.600 176.545 174.900 0.075 0.000 1.154 201 G CA 0.855 45.958 45.100 0.005 0.000 0.767 201 G HN 0.272 nan 8.290 nan 0.000 0.552 202 I N 0.389 121.013 120.570 0.090 0.000 2.226 202 I HA -0.124 4.044 4.170 -0.003 0.000 0.245 202 I C 2.780 178.945 176.117 0.079 0.000 1.100 202 I CA 1.269 62.631 61.300 0.102 0.000 1.374 202 I CB -0.160 37.883 38.000 0.073 0.000 1.057 202 I HN 0.212 nan 8.210 nan 0.000 0.413 203 E N 0.053 120.281 120.200 0.046 0.000 2.077 203 E HA -0.282 4.066 4.350 -0.003 0.000 0.193 203 E C 2.147 178.763 176.600 0.028 0.000 0.989 203 E CA 1.202 57.620 56.400 0.031 0.000 0.800 203 E CB -0.037 29.671 29.700 0.014 0.000 0.746 203 E HN 0.241 nan 8.360 nan 0.000 0.452 204 R N 0.105 120.609 120.500 0.006 0.000 2.056 204 R HA -0.095 4.243 4.340 -0.003 0.000 0.227 204 R C 1.875 178.188 176.300 0.022 0.000 1.149 204 R CA 1.391 57.470 56.100 -0.035 0.000 0.937 204 R CB -0.841 29.376 30.300 -0.139 0.000 0.835 204 R HN 0.059 nan 8.270 nan 0.000 0.430 205 F N 0.787 120.739 119.950 0.004 0.000 2.046 205 F HA -0.053 4.472 4.527 -0.003 0.000 0.297 205 F C 1.059 176.862 175.800 0.004 0.000 1.123 205 F CA 1.224 59.226 58.000 0.003 0.000 1.199 205 F CB -0.392 38.609 39.000 0.002 0.000 0.972 205 F HN 0.034 nan 8.300 nan 0.000 0.474 206 M N 1.682 121.415 119.600 0.222 0.000 3.042 206 M HA 0.307 4.785 4.480 -0.003 0.000 0.283 206 M C -0.425 175.925 176.300 0.084 0.000 1.473 206 M CA 0.176 55.546 55.300 0.117 0.000 1.583 206 M CB -0.963 31.685 32.600 0.081 0.000 1.221 206 M HN 0.193 nan 8.290 nan 0.000 0.518 207 E N 0.000 120.249 120.200 0.081 0.000 2.725 207 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 207 E CA 0.000 56.433 56.400 0.055 0.000 0.976 207 E CB 0.000 29.724 29.700 0.040 0.000 0.812 207 E HN 0.000 nan 8.360 nan 0.000 0.440