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 3f65_1_D DATA FIRST_RESID 1 DATA SEQUENCE SLAVDQTRYI FRGDEDALTI TVTNNDKERT FGGQAWVDNI VEKDTRPTFV DATA SEQUENCE VTPSFFKVKP NGQQTLRIIM ASDHLPKDKE SVYWLNLQDI PPALEGSGIA DATA SEQUENCE VALRTKLKLF YRPKALLEGR KGAEEGIXXX XXXXXXXXXV NTTPYIFAXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXKL LMFMPGDEXX XXXXXXXXXX LNDYGELQTW DATA SEQUENCE TINKK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.257 174.600 -0.572 0.000 1.055 1 S CA 0.000 57.533 58.200 -1.112 0.000 1.107 1 S CB 0.000 62.923 63.200 -0.461 0.000 0.593 2 L N 3.292 124.280 121.223 -0.391 0.000 2.326 2 L HA 0.813 5.153 4.340 -0.000 0.000 0.278 2 L C 0.479 177.308 176.870 -0.068 0.000 1.092 2 L CA -0.382 54.374 54.840 -0.141 0.000 0.810 2 L CB 1.165 43.218 42.059 -0.010 0.000 1.153 2 L HN 0.812 nan 8.230 nan 0.000 0.439 3 A N 2.831 125.635 122.820 -0.028 0.000 2.527 3 A HA 0.875 5.195 4.320 -0.000 0.000 0.293 3 A C -0.716 176.890 177.584 0.037 0.000 1.117 3 A CA -0.561 51.478 52.037 0.003 0.000 0.723 3 A CB 2.078 21.072 19.000 -0.011 0.000 1.313 3 A HN 0.499 nan 8.150 nan 0.000 0.411 4 V N -1.369 118.585 119.914 0.068 0.000 3.103 4 V HA 0.550 4.670 4.120 -0.000 0.000 0.318 4 V C 0.450 176.617 176.094 0.122 0.000 1.114 4 V CA -0.455 61.913 62.300 0.113 0.000 1.020 4 V CB 1.432 33.365 31.823 0.184 0.000 1.085 4 V HN 0.854 nan 8.190 nan 0.000 0.446 5 D N 0.494 120.988 120.400 0.157 0.000 2.088 5 D HA -0.107 4.532 4.640 -0.000 0.000 0.191 5 D C 0.838 177.163 176.300 0.041 0.000 0.992 5 D CA 1.670 55.730 54.000 0.100 0.000 0.831 5 D CB 0.013 40.885 40.800 0.119 0.000 0.973 5 D HN 0.771 nan 8.370 nan 0.000 0.447 6 Q N -0.328 119.454 119.800 -0.029 0.000 2.199 6 Q HA 0.312 4.652 4.340 -0.000 0.000 0.232 6 Q C 1.135 177.021 176.000 -0.191 0.000 0.969 6 Q CA -0.191 55.459 55.803 -0.255 0.000 0.925 6 Q CB 1.218 29.544 28.738 -0.686 0.000 1.198 6 Q HN 0.189 nan 8.270 nan 0.000 0.494 7 T N -2.330 112.134 114.554 -0.150 0.000 3.065 7 T HA 0.170 4.520 4.350 -0.000 0.000 0.252 7 T C 0.224 174.909 174.700 -0.025 0.000 1.099 7 T CA 0.010 62.085 62.100 -0.041 0.000 1.063 7 T CB 0.092 68.959 68.868 -0.002 0.000 0.948 7 T HN 0.574 nan 8.240 nan 0.000 0.506 8 R N -1.033 119.372 120.500 -0.159 0.000 2.752 8 R HA 0.694 5.034 4.340 -0.000 0.000 0.271 8 R C -2.061 174.061 176.300 -0.296 0.000 1.026 8 R CA -1.143 54.937 56.100 -0.034 0.000 0.901 8 R CB 0.973 31.373 30.300 0.166 0.000 1.243 8 R HN 0.133 nan 8.270 nan 0.000 0.463 9 Y N 0.245 120.630 120.300 0.140 0.000 2.553 9 Y HA 0.551 5.101 4.550 -0.000 0.000 0.347 9 Y C -0.543 175.463 175.900 0.176 0.000 1.019 9 Y CA -1.220 56.940 58.100 0.100 0.000 1.032 9 Y CB 2.363 40.846 38.460 0.038 0.000 1.284 9 Y HN 0.324 nan 8.280 nan 0.000 0.466 10 I N 3.181 123.900 120.570 0.248 0.000 2.411 10 I HA 0.145 4.314 4.170 -0.000 0.000 0.284 10 I C -0.896 175.319 176.117 0.164 0.000 1.012 10 I CA -0.762 60.652 61.300 0.191 0.000 1.119 10 I CB 0.797 38.812 38.000 0.025 0.000 1.261 10 I HN 0.470 nan 8.210 nan 0.000 0.448 11 F N 6.541 126.532 119.950 0.068 0.000 2.438 11 F HA 0.467 4.994 4.527 -0.001 0.000 0.360 11 F C 0.911 176.735 175.800 0.040 0.000 1.118 11 F CA -0.293 57.750 58.000 0.072 0.000 1.164 11 F CB 0.419 39.465 39.000 0.077 0.000 1.131 11 F HN 0.643 nan 8.300 nan 0.000 0.527 12 R N 3.687 124.186 120.500 -0.001 0.000 2.254 12 R HA 0.458 4.797 4.340 -0.000 0.000 0.318 12 R C 1.203 177.550 176.300 0.079 0.000 1.031 12 R CA -0.054 56.035 56.100 -0.018 0.000 0.905 12 R CB 0.019 30.272 30.300 -0.079 0.000 1.050 12 R HN 1.010 nan 8.270 nan 0.000 0.456 13 G N 0.662 109.444 108.800 -0.031 0.000 2.501 13 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.220 13 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.220 13 G C 0.726 175.705 174.900 0.132 0.000 1.114 13 G CA 1.037 46.182 45.100 0.076 0.000 0.757 13 G HN 0.858 nan 8.290 nan 0.000 0.559 14 D N -0.352 120.081 120.400 0.055 0.000 2.340 14 D HA 0.130 4.770 4.640 -0.000 0.000 0.220 14 D C 0.596 176.918 176.300 0.038 0.000 1.039 14 D CA -0.067 53.960 54.000 0.045 0.000 0.866 14 D CB 0.237 41.046 40.800 0.014 0.000 0.913 14 D HN 0.211 nan 8.370 nan 0.000 0.523 15 E N -0.162 120.059 120.200 0.035 0.000 2.212 15 E HA 0.250 4.600 4.350 -0.000 0.000 0.270 15 E C 0.028 176.652 176.600 0.041 0.000 0.956 15 E CA -0.551 55.823 56.400 -0.044 0.000 0.825 15 E CB 1.557 31.117 29.700 -0.234 0.000 1.167 15 E HN -0.262 nan 8.360 nan 0.000 0.400 16 D N 0.838 121.250 120.400 0.021 0.000 2.333 16 D HA 0.250 4.890 4.640 -0.000 0.000 0.208 16 D C -0.493 175.888 176.300 0.136 0.000 0.984 16 D CA 0.497 54.562 54.000 0.107 0.000 0.873 16 D CB 0.546 41.386 40.800 0.067 0.000 0.935 16 D HN 0.352 nan 8.370 nan 0.000 0.521 17 A N -0.204 122.569 122.820 -0.078 0.000 2.601 17 A HA 0.561 4.880 4.320 -0.000 0.000 0.291 17 A C -1.921 175.413 177.584 -0.416 0.000 1.075 17 A CA -0.645 51.333 52.037 -0.098 0.000 0.671 17 A CB 1.011 20.020 19.000 0.015 0.000 1.277 17 A HN 0.065 nan 8.150 nan 0.000 0.417 18 L N 1.448 122.491 121.223 -0.301 0.000 2.325 18 L HA 0.615 4.955 4.340 -0.000 0.000 0.281 18 L C -0.672 176.130 176.870 -0.114 0.000 1.004 18 L CA -0.214 54.471 54.840 -0.260 0.000 0.823 18 L CB 1.715 43.655 42.059 -0.198 0.000 1.236 18 L HN 0.808 nan 8.230 nan 0.000 0.415 19 T N 5.973 120.468 114.554 -0.098 0.000 2.806 19 T HA 0.552 4.901 4.350 -0.000 0.000 0.290 19 T C -0.183 174.465 174.700 -0.086 0.000 0.966 19 T CA -0.035 62.018 62.100 -0.078 0.000 1.060 19 T CB 1.008 69.845 68.868 -0.052 0.000 0.927 19 T HN 0.391 nan 8.240 nan 0.000 0.485 20 I N 2.777 123.270 120.570 -0.128 0.000 2.545 20 I HA 0.391 4.561 4.170 -0.000 0.000 0.292 20 I C 0.298 176.359 176.117 -0.092 0.000 1.040 20 I CA -0.820 60.389 61.300 -0.152 0.000 1.068 20 I CB 2.357 40.144 38.000 -0.356 0.000 1.251 20 I HN 0.612 nan 8.210 nan 0.000 0.424 21 T N 3.514 118.052 114.554 -0.027 0.000 2.771 21 T HA 0.594 4.943 4.350 -0.000 0.000 0.281 21 T C -0.590 174.102 174.700 -0.012 0.000 0.982 21 T CA -0.725 61.357 62.100 -0.030 0.000 0.978 21 T CB 1.494 70.359 68.868 -0.005 0.000 0.930 21 T HN 0.370 nan 8.240 nan 0.000 0.447 22 V N 3.443 123.334 119.914 -0.039 0.000 2.483 22 V HA 0.863 4.982 4.120 -0.000 0.000 0.295 22 V C -0.094 176.009 176.094 0.016 0.000 1.035 22 V CA -0.178 62.126 62.300 0.006 0.000 0.896 22 V CB 1.399 33.246 31.823 0.041 0.000 0.986 22 V HN 1.287 nan 8.190 nan 0.000 0.447 23 T N 2.659 117.225 114.554 0.020 0.000 2.885 23 T HA 0.485 4.835 4.350 -0.000 0.000 0.285 23 T C -0.467 174.228 174.700 -0.009 0.000 1.019 23 T CA -0.673 61.432 62.100 0.010 0.000 1.010 23 T CB 1.424 70.293 68.868 0.002 0.000 1.022 23 T HN 0.826 nan 8.240 nan 0.000 0.466 24 N N 1.492 120.186 118.700 -0.009 0.000 2.457 24 N HA 0.195 4.935 4.740 -0.000 0.000 0.250 24 N C 0.501 175.975 175.510 -0.060 0.000 0.982 24 N CA -0.857 52.157 53.050 -0.060 0.000 0.941 24 N CB 0.615 39.107 38.487 0.008 0.000 1.120 24 N HN 0.854 nan 8.380 nan 0.000 0.505 25 N N 1.292 119.930 118.700 -0.104 0.000 2.461 25 N HA -0.044 4.696 4.740 -0.000 0.000 0.188 25 N C -0.223 175.260 175.510 -0.045 0.000 1.134 25 N CA -0.123 52.889 53.050 -0.064 0.000 0.878 25 N CB 0.257 38.707 38.487 -0.063 0.000 0.972 25 N HN 0.402 nan 8.380 nan 0.000 0.456 26 D N 0.411 120.781 120.400 -0.051 0.000 2.350 26 D HA 0.054 4.693 4.640 -0.000 0.000 0.249 26 D C 0.131 176.467 176.300 0.061 0.000 1.119 26 D CA -0.052 53.972 54.000 0.040 0.000 0.886 26 D CB 1.194 42.097 40.800 0.170 0.000 1.195 26 D HN 0.010 nan 8.370 nan 0.000 0.437 27 K N 2.479 122.913 120.400 0.056 0.000 2.379 27 K HA 0.064 4.384 4.320 -0.000 0.000 0.194 27 K C 1.271 177.902 176.600 0.051 0.000 1.031 27 K CA 0.523 56.837 56.287 0.045 0.000 1.037 27 K CB 0.281 32.800 32.500 0.031 0.000 0.824 27 K HN 0.593 nan 8.250 nan 0.000 0.516 28 E N -0.420 119.820 120.200 0.067 0.000 2.332 28 E HA 0.184 4.534 4.350 -0.000 0.000 0.202 28 E C 0.453 177.092 176.600 0.064 0.000 0.877 28 E CA -0.004 56.429 56.400 0.055 0.000 0.979 28 E CB 0.454 30.182 29.700 0.046 0.000 0.969 28 E HN 0.111 nan 8.360 nan 0.000 0.495 29 R N 1.816 122.379 120.500 0.104 0.000 2.460 29 R HA 0.250 4.589 4.340 -0.000 0.000 0.303 29 R C -0.445 175.943 176.300 0.147 0.000 0.968 29 R CA -0.277 55.876 56.100 0.088 0.000 0.889 29 R CB 1.488 31.821 30.300 0.055 0.000 1.123 29 R HN 0.013 nan 8.270 nan 0.000 0.455 30 T N -0.256 114.336 114.554 0.063 0.000 2.851 30 T HA 0.349 4.698 4.350 -0.000 0.000 0.298 30 T C -0.248 174.483 174.700 0.053 0.000 0.977 30 T CA -0.259 61.892 62.100 0.086 0.000 1.126 30 T CB 0.308 69.193 68.868 0.028 0.000 0.916 30 T HN 0.200 nan 8.240 nan 0.000 0.529 31 F N 1.385 121.324 119.950 -0.019 0.000 2.450 31 F HA 0.620 5.147 4.527 -0.001 0.000 0.332 31 F C 1.078 176.817 175.800 -0.100 0.000 1.093 31 F CA -0.483 57.492 58.000 -0.043 0.000 1.003 31 F CB 1.754 40.741 39.000 -0.022 0.000 1.151 31 F HN 0.967 nan 8.300 nan 0.000 0.474 32 G N 0.780 109.552 108.800 -0.047 0.000 2.476 32 G HA2 0.512 4.472 3.960 -0.000 0.000 0.269 32 G HA3 0.512 4.472 3.960 -0.000 0.000 0.269 32 G C -0.477 174.249 174.900 -0.291 0.000 1.195 32 G CA -0.340 44.620 45.100 -0.233 0.000 0.843 32 G HN 0.930 nan 8.290 nan 0.000 0.545 33 G N -0.663 107.666 108.800 -0.786 0.000 2.620 33 G HA2 0.586 4.545 3.960 -0.000 0.000 0.301 33 G HA3 0.586 4.545 3.960 -0.000 0.000 0.301 33 G C -1.318 173.006 174.900 -0.960 0.000 1.347 33 G CA -0.483 44.000 45.100 -1.028 0.000 0.971 33 G HN 0.693 nan 8.290 nan 0.000 0.488 34 Q N -0.066 119.589 119.800 -0.240 0.000 2.331 34 Q HA 0.674 5.014 4.340 -0.000 0.000 0.272 34 Q C -1.271 174.998 176.000 0.448 0.000 1.062 34 Q CA -0.850 55.078 55.803 0.209 0.000 0.806 34 Q CB 2.296 31.253 28.738 0.365 0.000 1.312 34 Q HN 0.949 nan 8.270 nan 0.000 0.431 35 A N 3.214 126.369 122.820 0.559 0.000 2.435 35 A HA 0.920 5.240 4.320 -0.000 0.000 0.304 35 A C -1.984 175.937 177.584 0.562 0.000 1.064 35 A CA -0.503 51.803 52.037 0.448 0.000 0.727 35 A CB 0.908 20.106 19.000 0.330 0.000 1.284 35 A HN 0.841 nan 8.150 nan 0.000 0.415 36 W N -0.309 121.065 121.300 0.124 0.000 3.057 36 W HA 0.619 5.278 4.660 -0.001 0.000 0.328 36 W C -2.428 174.157 176.519 0.109 0.000 1.232 36 W CA -0.967 56.442 57.345 0.106 0.000 1.187 36 W CB 0.646 30.163 29.460 0.095 0.000 1.417 36 W HN 0.517 nan 8.180 nan 0.000 0.569 37 V N 2.749 122.796 119.914 0.221 0.000 2.448 37 V HA 0.314 4.434 4.120 -0.000 0.000 0.295 37 V C -0.830 175.433 176.094 0.282 0.000 1.025 37 V CA -0.502 61.873 62.300 0.125 0.000 0.859 37 V CB 1.355 33.243 31.823 0.107 0.000 0.988 37 V HN 0.500 nan 8.190 nan 0.000 0.431 38 D N 3.250 123.825 120.400 0.292 0.000 2.198 38 D HA 0.301 4.941 4.640 -0.000 0.000 0.245 38 D C 0.131 176.646 176.300 0.360 0.000 1.079 38 D CA -0.121 54.098 54.000 0.366 0.000 0.854 38 D CB 1.076 42.128 40.800 0.421 0.000 1.148 38 D HN 0.565 nan 8.370 nan 0.000 0.456 39 N N 1.364 120.259 118.700 0.325 0.000 2.416 39 N HA 0.079 4.819 4.740 -0.000 0.000 0.246 39 N C 0.898 176.482 175.510 0.124 0.000 1.260 39 N CA -0.079 53.139 53.050 0.280 0.000 0.897 39 N CB 1.377 39.985 38.487 0.202 0.000 1.110 39 N HN 0.390 nan 8.380 nan 0.000 0.439 40 I N 0.442 120.967 120.570 -0.074 0.000 3.518 40 I HA -0.078 4.092 4.170 -0.000 0.000 0.260 40 I C 1.972 178.048 176.117 -0.070 0.000 1.148 40 I CA 0.142 61.385 61.300 -0.094 0.000 1.440 40 I CB -0.059 37.748 38.000 -0.322 0.000 1.485 40 I HN 0.440 nan 8.210 nan 0.000 0.456 41 V N -0.728 119.102 119.914 -0.140 0.000 2.407 41 V HA 0.012 4.131 4.120 -0.000 0.000 0.245 41 V C 0.617 176.691 176.094 -0.032 0.000 1.041 41 V CA 0.547 62.797 62.300 -0.083 0.000 1.040 41 V CB -1.004 30.751 31.823 -0.114 0.000 0.671 41 V HN 0.215 nan 8.190 nan 0.000 0.455 42 E N 1.189 121.379 120.200 -0.016 0.000 2.414 42 E HA 0.143 4.492 4.350 -0.000 0.000 0.263 42 E C 1.020 177.638 176.600 0.030 0.000 1.000 42 E CA 0.435 56.846 56.400 0.018 0.000 0.914 42 E CB 1.042 30.770 29.700 0.047 0.000 0.948 42 E HN 0.289 nan 8.360 nan 0.000 0.444 43 K N 1.105 121.520 120.400 0.024 0.000 2.314 43 K HA -0.013 4.307 4.320 -0.000 0.000 0.198 43 K C 0.375 176.994 176.600 0.031 0.000 1.045 43 K CA 0.272 56.576 56.287 0.029 0.000 0.988 43 K CB -0.095 32.417 32.500 0.020 0.000 0.783 43 K HN 0.597 nan 8.250 nan 0.000 0.484 44 D N 1.277 121.692 120.400 0.026 0.000 2.506 44 D HA -0.059 4.581 4.640 -0.000 0.000 0.234 44 D C 1.226 177.547 176.300 0.035 0.000 1.143 44 D CA 0.955 54.968 54.000 0.022 0.000 0.871 44 D CB 1.431 42.238 40.800 0.011 0.000 1.190 44 D HN 0.355 nan 8.370 nan 0.000 0.459 45 T N 0.959 115.530 114.554 0.028 0.000 3.067 45 T HA -0.035 4.315 4.350 -0.000 0.000 0.257 45 T C 1.222 175.942 174.700 0.032 0.000 1.105 45 T CA -0.163 61.959 62.100 0.037 0.000 1.104 45 T CB 0.063 68.944 68.868 0.023 0.000 0.925 45 T HN 0.391 nan 8.240 nan 0.000 0.498 46 R N 3.023 123.531 120.500 0.014 0.000 2.488 46 R HA 0.089 4.429 4.340 -0.000 0.000 0.317 46 R C -2.558 173.744 176.300 0.004 0.000 0.941 46 R CA -1.208 54.890 56.100 -0.002 0.000 1.076 46 R CB -0.203 30.084 30.300 -0.023 0.000 0.917 46 R HN 0.181 nan 8.270 nan 0.000 0.407 47 P HA -0.006 nan 4.420 nan 0.000 0.263 47 P C -0.038 177.214 177.300 -0.080 0.000 1.195 47 P CA 0.131 63.244 63.100 0.023 0.000 0.762 47 P CB 1.075 32.806 31.700 0.052 0.000 0.799 48 T N 2.073 116.547 114.554 -0.133 0.000 2.896 48 T HA 0.048 4.398 4.350 -0.000 0.000 0.263 48 T C 0.354 174.611 174.700 -0.739 0.000 1.050 48 T CA 1.320 63.160 62.100 -0.434 0.000 1.140 48 T CB -0.295 68.267 68.868 -0.509 0.000 0.877 48 T HN 0.254 nan 8.240 nan 0.000 0.457 49 F N -0.035 119.724 119.950 -0.318 0.000 2.546 49 F HA 0.645 5.172 4.527 -0.000 0.000 0.320 49 F C -0.305 175.429 175.800 -0.111 0.000 1.076 49 F CA -1.211 56.623 58.000 -0.276 0.000 0.928 49 F CB 1.615 40.406 39.000 -0.349 0.000 1.189 49 F HN -0.309 nan 8.300 nan 0.000 0.465 50 V N 3.065 123.048 119.914 0.115 0.000 2.680 50 V HA 0.630 4.750 4.120 -0.000 0.000 0.309 50 V C -0.953 175.215 176.094 0.122 0.000 1.052 50 V CA -0.780 61.580 62.300 0.100 0.000 0.908 50 V CB 2.334 34.187 31.823 0.050 0.000 1.001 50 V HN 0.510 nan 8.190 nan 0.000 0.431 51 V N 3.667 123.659 119.914 0.129 0.000 2.495 51 V HA 0.632 4.752 4.120 -0.000 0.000 0.298 51 V C -0.092 176.070 176.094 0.113 0.000 1.031 51 V CA -0.373 61.996 62.300 0.116 0.000 0.871 51 V CB 1.985 33.890 31.823 0.137 0.000 0.988 51 V HN 0.921 nan 8.190 nan 0.000 0.432 52 T N 6.616 121.213 114.554 0.072 0.000 2.881 52 T HA 0.463 4.813 4.350 -0.000 0.000 0.291 52 T C -2.784 171.916 174.700 0.001 0.000 0.990 52 T CA -0.981 61.155 62.100 0.060 0.000 0.976 52 T CB 2.231 71.129 68.868 0.049 0.000 0.970 52 T HN 0.534 nan 8.240 nan 0.000 0.438 53 P HA 0.205 nan 4.420 nan 0.000 0.278 53 P C 0.668 178.113 177.300 0.242 0.000 1.238 53 P CA -0.448 62.721 63.100 0.115 0.000 0.794 53 P CB 1.149 32.925 31.700 0.127 0.000 0.955 54 S N 1.981 117.864 115.700 0.305 0.000 2.496 54 S HA 0.101 4.571 4.470 -0.000 0.000 0.224 54 S C 0.260 175.183 174.600 0.538 0.000 0.996 54 S CA -0.015 58.414 58.200 0.382 0.000 0.927 54 S CB -0.493 62.873 63.200 0.277 0.000 0.774 54 S HN 0.527 nan 8.310 nan 0.000 0.524 55 F N 1.827 121.979 119.950 0.337 0.000 2.585 55 F HA 0.619 5.146 4.527 -0.001 0.000 0.319 55 F C -1.478 174.461 175.800 0.232 0.000 1.165 55 F CA -1.540 56.552 58.000 0.153 0.000 0.949 55 F CB 1.213 40.254 39.000 0.068 0.000 1.218 55 F HN 0.190 nan 8.300 nan 0.000 0.453 56 F N 1.849 121.574 119.950 -0.374 0.000 2.779 56 F HA 0.778 5.304 4.527 -0.001 0.000 0.316 56 F C -1.808 173.826 175.800 -0.278 0.000 1.164 56 F CA -1.140 56.713 58.000 -0.245 0.000 0.924 56 F CB 1.152 40.109 39.000 -0.072 0.000 1.348 56 F HN 0.085 nan 8.300 nan 0.000 0.467 57 K N 0.698 121.132 120.400 0.057 0.000 2.259 57 K HA 0.871 5.190 4.320 -0.000 0.000 0.249 57 K C -1.420 175.287 176.600 0.179 0.000 0.942 57 K CA -0.879 55.421 56.287 0.022 0.000 0.816 57 K CB 2.326 34.809 32.500 -0.029 0.000 1.155 57 K HN 0.673 nan 8.250 nan 0.000 0.428 58 V N 1.536 121.549 119.914 0.166 0.000 2.531 58 V HA 0.628 4.748 4.120 -0.000 0.000 0.301 58 V C 0.450 176.620 176.094 0.127 0.000 1.034 58 V CA -1.284 61.115 62.300 0.165 0.000 0.865 58 V CB 1.248 33.191 31.823 0.202 0.000 0.995 58 V HN 0.976 nan 8.190 nan 0.000 0.424 59 K N 5.209 125.662 120.400 0.089 0.000 2.187 59 K HA 0.530 4.850 4.320 -0.000 0.000 0.247 59 K C -2.653 173.997 176.600 0.084 0.000 1.019 59 K CA -1.347 54.985 56.287 0.075 0.000 0.893 59 K CB -0.610 31.920 32.500 0.050 0.000 1.025 59 K HN 0.605 nan 8.250 nan 0.000 0.500 60 P HA 0.042 nan 4.420 nan 0.000 0.265 60 P C -0.491 176.839 177.300 0.050 0.000 1.193 60 P CA 0.192 63.337 63.100 0.076 0.000 0.765 60 P CB 0.309 32.048 31.700 0.065 0.000 0.823 61 N N -0.306 118.417 118.700 0.039 0.000 2.681 61 N HA -0.162 4.578 4.740 -0.000 0.000 0.250 61 N C 0.677 176.201 175.510 0.023 0.000 1.133 61 N CA 1.503 54.567 53.050 0.023 0.000 0.732 61 N CB -1.376 37.123 38.487 0.020 0.000 1.107 61 N HN 0.629 nan 8.380 nan 0.000 0.559 62 G N -0.594 108.226 108.800 0.034 0.000 2.557 62 G HA2 0.555 4.515 3.960 -0.000 0.000 0.292 62 G HA3 0.555 4.515 3.960 -0.000 0.000 0.292 62 G C -0.189 174.727 174.900 0.027 0.000 1.237 62 G CA -0.286 44.834 45.100 0.033 0.000 0.978 62 G HN 0.157 nan 8.290 nan 0.000 0.498 63 Q N -1.157 118.654 119.800 0.019 0.000 2.421 63 Q HA 0.514 4.854 4.340 -0.000 0.000 0.280 63 Q C -1.393 174.600 176.000 -0.013 0.000 1.085 63 Q CA -0.806 55.000 55.803 0.006 0.000 0.807 63 Q CB 2.679 31.415 28.738 -0.004 0.000 1.405 63 Q HN 0.479 nan 8.270 nan 0.000 0.419 64 Q N 0.698 120.467 119.800 -0.051 0.000 2.289 64 Q HA 0.360 4.699 4.340 -0.000 0.000 0.270 64 Q C -1.557 174.331 176.000 -0.187 0.000 1.038 64 Q CA -0.499 55.220 55.803 -0.140 0.000 0.812 64 Q CB 2.055 30.646 28.738 -0.245 0.000 1.300 64 Q HN 0.678 nan 8.270 nan 0.000 0.427 65 T N 1.882 116.336 114.554 -0.167 0.000 2.806 65 T HA 0.665 5.014 4.350 -0.000 0.000 0.290 65 T C -0.091 174.486 174.700 -0.205 0.000 0.966 65 T CA -0.675 61.335 62.100 -0.150 0.000 1.060 65 T CB 0.364 69.178 68.868 -0.090 0.000 0.927 65 T HN 0.534 nan 8.240 nan 0.000 0.485 66 L N 2.913 124.018 121.223 -0.197 0.000 2.307 66 L HA 0.566 4.906 4.340 -0.000 0.000 0.284 66 L C 0.580 177.386 176.870 -0.106 0.000 1.023 66 L CA -1.039 53.692 54.840 -0.182 0.000 0.810 66 L CB 1.753 43.696 42.059 -0.193 0.000 1.231 66 L HN 0.618 nan 8.230 nan 0.000 0.423 67 R N 3.604 124.068 120.500 -0.060 0.000 2.255 67 R HA 0.581 4.921 4.340 -0.000 0.000 0.326 67 R C -1.014 175.304 176.300 0.031 0.000 0.986 67 R CA -0.451 55.638 56.100 -0.017 0.000 0.847 67 R CB 0.913 31.212 30.300 -0.002 0.000 1.111 67 R HN 0.583 nan 8.270 nan 0.000 0.452 68 I N 7.039 127.648 120.570 0.064 0.000 2.339 68 I HA 0.292 4.462 4.170 -0.000 0.000 0.290 68 I C -0.283 176.044 176.117 0.350 0.000 0.994 68 I CA -0.976 60.419 61.300 0.159 0.000 1.191 68 I CB 1.391 39.463 38.000 0.119 0.000 1.343 68 I HN 0.559 nan 8.210 nan 0.000 0.458 69 I N 4.136 124.885 120.570 0.299 0.000 2.689 69 I HA 0.536 4.706 4.170 -0.000 0.000 0.299 69 I C -0.373 175.829 176.117 0.141 0.000 1.059 69 I CA -1.012 60.480 61.300 0.321 0.000 1.055 69 I CB 1.809 39.919 38.000 0.184 0.000 1.243 69 I HN 0.603 nan 8.210 nan 0.000 0.425 70 M N 5.043 124.609 119.600 -0.056 0.000 2.227 70 M HA 0.507 4.986 4.480 -0.000 0.000 0.349 70 M C 0.410 176.491 176.300 -0.366 0.000 1.443 70 M CA 0.214 55.184 55.300 -0.550 0.000 1.110 70 M CB 1.248 33.455 32.600 -0.654 0.000 1.773 70 M HN 0.956 nan 8.290 nan 0.000 0.463 71 A N 3.482 126.045 122.820 -0.429 0.000 2.267 71 A HA 0.385 4.704 4.320 -0.000 0.000 0.213 71 A C 1.098 178.520 177.584 -0.270 0.000 1.192 71 A CA 0.547 52.430 52.037 -0.257 0.000 0.851 71 A CB -0.511 18.381 19.000 -0.180 0.000 0.881 71 A HN 0.901 nan 8.150 nan 0.000 0.494 72 S N -0.196 115.263 115.700 -0.402 0.000 2.565 72 S HA 0.426 4.895 4.470 -0.000 0.000 0.276 72 S C 1.011 175.477 174.600 -0.224 0.000 1.326 72 S CA 0.436 58.444 58.200 -0.320 0.000 1.045 72 S CB 0.020 62.963 63.200 -0.428 0.000 0.918 72 S HN 0.633 nan 8.310 nan 0.000 0.505 73 D N 0.464 120.787 120.400 -0.129 0.000 2.078 73 D HA 0.011 4.651 4.640 -0.000 0.000 0.193 73 D C 0.773 177.062 176.300 -0.018 0.000 0.990 73 D CA 1.938 55.902 54.000 -0.059 0.000 0.827 73 D CB -0.309 40.477 40.800 -0.022 0.000 0.975 73 D HN 0.921 nan 8.370 nan 0.000 0.451 74 H N -1.507 117.484 119.070 -0.131 0.000 2.924 74 H HA 0.601 5.157 4.556 -0.000 0.000 0.333 74 H C -1.118 174.130 175.328 -0.135 0.000 0.979 74 H CA -0.700 55.281 56.048 -0.112 0.000 1.326 74 H CB 0.877 30.600 29.762 -0.065 0.000 1.600 74 H HN 0.222 nan 8.280 nan 0.000 0.520 75 L N 6.157 127.018 121.223 -0.604 0.000 2.360 75 L HA 0.481 4.821 4.340 -0.000 0.000 0.271 75 L C -1.964 174.533 176.870 -0.621 0.000 1.057 75 L CA -2.319 52.228 54.840 -0.489 0.000 0.803 75 L CB 1.406 43.152 42.059 -0.522 0.000 1.207 75 L HN 0.592 nan 8.230 nan 0.000 0.445 76 P HA -0.046 nan 4.420 nan 0.000 0.264 76 P C -0.358 176.912 177.300 -0.051 0.000 1.179 76 P CA 0.153 63.200 63.100 -0.088 0.000 0.763 76 P CB 0.438 32.136 31.700 -0.003 0.000 0.806 77 K N 1.856 122.259 120.400 0.006 0.000 2.358 77 K HA 0.049 4.369 4.320 -0.000 0.000 0.200 77 K C 0.353 176.957 176.600 0.006 0.000 1.030 77 K CA 0.580 56.891 56.287 0.039 0.000 1.097 77 K CB 0.289 32.844 32.500 0.091 0.000 0.862 77 K HN 0.521 nan 8.250 nan 0.000 0.534 78 D N -0.095 120.299 120.400 -0.010 0.000 2.433 78 D HA -0.015 4.625 4.640 -0.000 0.000 0.211 78 D C 0.106 176.334 176.300 -0.121 0.000 1.114 78 D CA -0.079 53.889 54.000 -0.054 0.000 0.837 78 D CB 0.243 41.028 40.800 -0.026 0.000 0.984 78 D HN -0.075 nan 8.370 nan 0.000 0.505 79 K N -1.094 119.234 120.400 -0.120 0.000 2.556 79 K HA 0.459 4.779 4.320 -0.000 0.000 0.274 79 K C -0.616 175.899 176.600 -0.143 0.000 0.966 79 K CA -0.923 55.248 56.287 -0.192 0.000 0.865 79 K CB 1.216 33.623 32.500 -0.155 0.000 1.444 79 K HN 0.024 nan 8.250 nan 0.000 0.433 80 E N 0.671 120.753 120.200 -0.198 0.000 2.392 80 E HA 0.389 4.739 4.350 -0.000 0.000 0.259 80 E C -0.114 176.494 176.600 0.013 0.000 1.108 80 E CA 0.077 56.439 56.400 -0.064 0.000 0.916 80 E CB 1.138 30.794 29.700 -0.072 0.000 0.989 80 E HN 0.774 nan 8.360 nan 0.000 0.432 81 S N -0.235 115.544 115.700 0.132 0.000 2.661 81 S HA 0.709 5.178 4.470 -0.000 0.000 0.285 81 S C -0.597 173.979 174.600 -0.041 0.000 1.138 81 S CA -1.001 57.209 58.200 0.017 0.000 0.855 81 S CB 1.466 64.669 63.200 0.004 0.000 1.136 81 S HN 0.317 nan 8.310 nan 0.000 0.484 82 V N -1.022 118.607 119.914 -0.475 0.000 2.914 82 V HA 0.849 4.969 4.120 -0.000 0.000 0.314 82 V C -1.705 173.692 176.094 -1.161 0.000 1.084 82 V CA -0.893 61.011 62.300 -0.661 0.000 0.963 82 V CB 0.720 32.125 31.823 -0.696 0.000 1.025 82 V HN 0.997 nan 8.190 nan 0.000 0.432 83 Y N -0.445 119.559 120.300 -0.493 0.000 2.644 83 Y HA 0.642 5.192 4.550 -0.000 0.000 0.338 83 Y C -1.148 174.444 175.900 -0.513 0.000 1.119 83 Y CA -1.004 56.860 58.100 -0.394 0.000 1.060 83 Y CB 1.898 40.265 38.460 -0.155 0.000 1.294 83 Y HN 0.723 nan 8.280 nan 0.000 0.472 84 W N 2.887 124.207 121.300 0.033 0.000 2.314 84 W HA 0.560 5.219 4.660 -0.000 0.000 0.310 84 W C -0.881 175.566 176.519 -0.119 0.000 1.075 84 W CA -0.638 56.669 57.345 -0.063 0.000 1.253 84 W CB 1.202 30.626 29.460 -0.061 0.000 1.238 84 W HN 0.184 nan 8.180 nan 0.000 0.440 85 L N 5.790 127.070 121.223 0.096 0.000 2.281 85 L HA 0.341 4.681 4.340 -0.000 0.000 0.285 85 L C -0.363 176.392 176.870 -0.191 0.000 1.074 85 L CA 0.102 54.896 54.840 -0.076 0.000 0.817 85 L CB -0.059 41.961 42.059 -0.065 0.000 1.168 85 L HN 0.345 nan 8.230 nan 0.000 0.434 86 N N 6.199 124.583 118.700 -0.526 0.000 2.400 86 N HA 0.385 5.125 4.740 -0.000 0.000 0.288 86 N C -1.382 173.775 175.510 -0.588 0.000 1.024 86 N CA -0.485 52.099 53.050 -0.777 0.000 0.894 86 N CB 2.528 39.966 38.487 -1.747 0.000 1.173 86 N HN 0.587 nan 8.380 nan 0.000 0.487 87 L N 2.515 123.567 121.223 -0.285 0.000 2.345 87 L HA 0.279 4.619 4.340 -0.000 0.000 0.274 87 L C -0.880 176.002 176.870 0.019 0.000 0.999 87 L CA -0.590 54.216 54.840 -0.056 0.000 0.849 87 L CB 1.398 43.465 42.059 0.014 0.000 1.220 87 L HN 0.485 nan 8.230 nan 0.000 0.422 88 Q N 3.616 123.507 119.800 0.151 0.000 2.348 88 Q HA 0.287 4.627 4.340 -0.000 0.000 0.265 88 Q C -0.917 175.166 176.000 0.138 0.000 0.998 88 Q CA -0.599 55.327 55.803 0.205 0.000 0.831 88 Q CB 1.439 30.417 28.738 0.400 0.000 1.251 88 Q HN 0.643 nan 8.270 nan 0.000 0.456 89 D N 3.004 123.476 120.400 0.121 0.000 2.312 89 D HA 0.384 5.024 4.640 -0.000 0.000 0.248 89 D C -0.562 175.847 176.300 0.182 0.000 1.086 89 D CA -0.303 53.787 54.000 0.150 0.000 0.948 89 D CB 0.880 41.784 40.800 0.173 0.000 1.162 89 D HN 0.584 nan 8.370 nan 0.000 0.446 90 I N 0.597 121.273 120.570 0.177 0.000 2.493 90 I HA 0.249 4.419 4.170 -0.000 0.000 0.279 90 I C -2.494 173.547 176.117 -0.126 0.000 1.045 90 I CA -2.199 59.129 61.300 0.047 0.000 1.106 90 I CB 2.012 40.012 38.000 -0.000 0.000 1.216 90 I HN 0.118 nan 8.210 nan 0.000 0.459 91 P HA 0.207 nan 4.420 nan 0.000 0.272 91 P C -2.396 174.641 177.300 -0.438 0.000 1.223 91 P CA -0.988 61.713 63.100 -0.665 0.000 0.784 91 P CB -0.270 31.241 31.700 -0.314 0.000 0.923 92 P HA 0.084 nan 4.420 nan 0.000 0.268 92 P C -0.428 176.772 177.300 -0.166 0.000 1.208 92 P CA -0.015 62.931 63.100 -0.256 0.000 0.777 92 P CB 0.154 31.719 31.700 -0.225 0.000 0.875 93 A N 2.752 125.509 122.820 -0.106 0.000 2.531 93 A HA 0.151 4.470 4.320 -0.000 0.000 0.236 93 A C 0.212 177.758 177.584 -0.064 0.000 1.062 93 A CA -0.134 51.861 52.037 -0.070 0.000 0.760 93 A CB -0.683 18.289 19.000 -0.047 0.000 0.995 93 A HN 0.527 nan 8.150 nan 0.000 0.501 94 L N 1.452 122.646 121.223 -0.048 0.000 2.397 94 L HA 0.379 4.718 4.340 -0.000 0.000 0.271 94 L C 1.920 178.773 176.870 -0.028 0.000 1.148 94 L CA 0.265 55.083 54.840 -0.037 0.000 0.825 94 L CB 0.429 42.472 42.059 -0.027 0.000 1.117 94 L HN 1.047 nan 8.230 nan 0.000 0.456 95 E N 2.735 122.921 120.200 -0.024 0.000 2.072 95 E HA 0.122 4.472 4.350 -0.000 0.000 0.190 95 E C 0.938 177.530 176.600 -0.013 0.000 0.982 95 E CA 1.199 57.589 56.400 -0.018 0.000 0.803 95 E CB -0.180 29.511 29.700 -0.015 0.000 0.755 95 E HN 0.930 nan 8.360 nan 0.000 0.453 96 G N -1.132 107.661 108.800 -0.012 0.000 3.183 96 G HA2 0.450 4.410 3.960 -0.000 0.000 0.247 96 G HA3 0.450 4.410 3.960 -0.000 0.000 0.247 96 G C -0.147 174.748 174.900 -0.008 0.000 1.211 96 G CA 0.304 45.399 45.100 -0.009 0.000 0.835 96 G HN 0.304 nan 8.290 nan 0.000 0.604 97 S N -0.747 114.949 115.700 -0.006 0.000 2.566 97 S HA 0.515 4.984 4.470 -0.000 0.000 0.280 97 S C 0.612 175.210 174.600 -0.004 0.000 1.343 97 S CA 0.822 59.020 58.200 -0.004 0.000 1.036 97 S CB 0.665 63.863 63.200 -0.002 0.000 0.866 97 S HN 1.770 nan 8.310 nan 0.000 0.526 98 G N 0.571 109.369 108.800 -0.003 0.000 2.356 98 G HA2 0.306 4.265 3.960 -0.000 0.000 0.288 98 G HA3 0.306 4.265 3.960 -0.000 0.000 0.288 98 G C -1.915 172.985 174.900 0.000 0.000 1.302 98 G CA -0.997 44.103 45.100 -0.001 0.000 0.887 98 G HN 0.628 nan 8.290 nan 0.000 0.521 99 I N 0.836 121.408 120.570 0.003 0.000 2.499 99 I HA 0.632 4.802 4.170 -0.000 0.000 0.288 99 I C 0.249 176.371 176.117 0.010 0.000 1.048 99 I CA -0.930 60.374 61.300 0.007 0.000 1.062 99 I CB 2.045 40.052 38.000 0.012 0.000 1.238 99 I HN 0.890 nan 8.210 nan 0.000 0.426 100 A N 6.408 129.233 122.820 0.008 0.000 2.318 100 A HA 0.792 5.112 4.320 -0.000 0.000 0.324 100 A C -0.805 176.800 177.584 0.034 0.000 1.170 100 A CA -0.501 51.541 52.037 0.009 0.000 0.810 100 A CB 1.302 20.290 19.000 -0.020 0.000 1.198 100 A HN 0.423 nan 8.150 nan 0.000 0.484 101 V N 1.910 121.865 119.914 0.068 0.000 2.370 101 V HA 0.663 4.783 4.120 -0.000 0.000 0.283 101 V C 0.462 176.640 176.094 0.140 0.000 1.023 101 V CA -0.243 62.110 62.300 0.089 0.000 0.857 101 V CB 1.126 33.002 31.823 0.089 0.000 0.985 101 V HN 1.140 nan 8.190 nan 0.000 0.443 102 A N 6.237 129.125 122.820 0.114 0.000 2.330 102 A HA 0.880 5.200 4.320 -0.000 0.000 0.327 102 A C -0.856 176.789 177.584 0.103 0.000 1.155 102 A CA -0.567 51.556 52.037 0.143 0.000 0.803 102 A CB 0.943 20.010 19.000 0.112 0.000 1.208 102 A HN 0.788 nan 8.150 nan 0.000 0.477 103 L N 2.233 123.515 121.223 0.098 0.000 2.322 103 L HA 0.571 4.911 4.340 -0.000 0.000 0.281 103 L C 0.358 177.262 176.870 0.057 0.000 1.014 103 L CA -0.534 54.339 54.840 0.054 0.000 0.815 103 L CB 1.735 43.806 42.059 0.020 0.000 1.247 103 L HN 0.842 nan 8.230 nan 0.000 0.421 104 R N 1.742 122.270 120.500 0.046 0.000 2.295 104 R HA 0.434 4.774 4.340 -0.000 0.000 0.324 104 R C -1.042 175.254 176.300 -0.007 0.000 0.968 104 R CA -0.352 55.772 56.100 0.040 0.000 0.837 104 R CB 1.404 31.747 30.300 0.072 0.000 1.133 104 R HN 0.551 nan 8.270 nan 0.000 0.450 105 T N 4.856 119.396 114.554 -0.024 0.000 2.749 105 T HA 0.205 4.554 4.350 -0.000 0.000 0.287 105 T C -0.552 174.102 174.700 -0.077 0.000 0.970 105 T CA -0.415 61.665 62.100 -0.033 0.000 0.980 105 T CB 0.965 69.832 68.868 -0.003 0.000 0.924 105 T HN 0.392 nan 8.240 nan 0.000 0.456 106 K N 4.802 125.152 120.400 -0.082 0.000 2.394 106 K HA 0.595 4.915 4.320 -0.000 0.000 0.260 106 K C -1.290 175.321 176.600 0.017 0.000 0.967 106 K CA -0.599 55.620 56.287 -0.115 0.000 0.855 106 K CB 0.496 32.836 32.500 -0.268 0.000 1.101 106 K HN 0.501 nan 8.250 nan 0.000 0.433 107 L N 2.822 124.131 121.223 0.142 0.000 2.333 107 L HA 0.508 4.847 4.340 -0.000 0.000 0.263 107 L C -0.417 176.644 176.870 0.318 0.000 1.014 107 L CA -1.176 53.806 54.840 0.236 0.000 0.820 107 L CB 1.961 44.146 42.059 0.211 0.000 1.352 107 L HN 0.426 nan 8.230 nan 0.000 0.421 108 K N 1.673 122.186 120.400 0.188 0.000 2.322 108 K HA 0.420 4.740 4.320 -0.000 0.000 0.283 108 K C -1.055 175.424 176.600 -0.202 0.000 1.042 108 K CA -0.434 55.742 56.287 -0.185 0.000 0.958 108 K CB 1.140 33.400 32.500 -0.401 0.000 0.984 108 K HN 0.244 nan 8.250 nan 0.000 0.473 109 L N 5.202 126.234 121.223 -0.318 0.000 2.318 109 L HA 0.412 4.752 4.340 -0.000 0.000 0.277 109 L C -1.463 175.262 176.870 -0.242 0.000 1.008 109 L CA -0.232 54.507 54.840 -0.168 0.000 0.846 109 L CB 0.284 42.259 42.059 -0.141 0.000 1.220 109 L HN 0.377 nan 8.230 nan 0.000 0.423 110 F N 4.391 124.371 119.950 0.049 0.000 2.385 110 F HA 0.344 4.870 4.527 -0.001 0.000 0.336 110 F C -0.427 175.480 175.800 0.178 0.000 1.100 110 F CA -0.125 57.922 58.000 0.077 0.000 1.116 110 F CB 0.929 39.937 39.000 0.012 0.000 1.166 110 F HN 0.422 nan 8.300 nan 0.000 0.511 111 Y N 3.677 124.163 120.300 0.311 0.000 2.342 111 Y HA 0.465 5.014 4.550 -0.000 0.000 0.338 111 Y C -0.413 175.620 175.900 0.222 0.000 0.965 111 Y CA -1.184 57.089 58.100 0.289 0.000 1.159 111 Y CB 0.753 39.426 38.460 0.354 0.000 1.157 111 Y HN 0.586 nan 8.280 nan 0.000 0.486 112 R N 8.474 128.762 120.500 -0.354 0.000 2.275 112 R HA 0.466 4.806 4.340 -0.000 0.000 0.326 112 R C -2.864 173.092 176.300 -0.573 0.000 0.973 112 R CA -2.142 53.764 56.100 -0.324 0.000 0.854 112 R CB 0.819 31.053 30.300 -0.110 0.000 1.156 112 R HN 0.446 nan 8.270 nan 0.000 0.487 113 P HA -0.089 nan 4.420 nan 0.000 0.266 113 P C -0.079 177.132 177.300 -0.149 0.000 1.193 113 P CA 0.103 63.026 63.100 -0.296 0.000 0.770 113 P CB 0.745 32.391 31.700 -0.090 0.000 0.836 114 K N 3.219 123.583 120.400 -0.061 0.000 2.059 114 K HA -0.245 4.075 4.320 -0.000 0.000 0.212 114 K C 1.584 178.178 176.600 -0.010 0.000 1.050 114 K CA 2.059 58.336 56.287 -0.017 0.000 0.927 114 K CB -0.601 31.913 32.500 0.024 0.000 0.714 114 K HN 0.483 nan 8.250 nan 0.000 0.447 115 A N 0.275 123.092 122.820 -0.006 0.000 2.239 115 A HA 0.052 4.372 4.320 -0.000 0.000 0.209 115 A C 1.573 179.158 177.584 0.002 0.000 1.171 115 A CA 0.620 52.658 52.037 0.002 0.000 0.768 115 A CB -0.142 18.861 19.000 0.006 0.000 0.790 115 A HN 0.345 nan 8.150 nan 0.000 0.478 116 L N -1.269 119.947 121.223 -0.011 0.000 2.731 116 L HA 0.188 4.528 4.340 -0.000 0.000 0.240 116 L C 1.800 178.761 176.870 0.152 0.000 1.120 116 L CA -0.028 54.831 54.840 0.033 0.000 0.913 116 L CB -0.052 41.917 42.059 -0.150 0.000 1.213 116 L HN 0.333 nan 8.230 nan 0.000 0.515 117 L N 0.336 121.593 121.223 0.056 0.000 1.971 117 L HA -0.272 4.068 4.340 -0.000 0.000 0.215 117 L C 2.507 179.394 176.870 0.028 0.000 1.072 117 L CA 1.856 56.714 54.840 0.030 0.000 0.758 117 L CB -0.374 41.682 42.059 -0.006 0.000 0.889 117 L HN 0.328 nan 8.230 nan 0.000 0.433 118 E N -0.047 120.172 120.200 0.031 0.000 2.153 118 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 118 E C 1.980 178.587 176.600 0.013 0.000 0.988 118 E CA 1.072 57.481 56.400 0.015 0.000 0.811 118 E CB -0.115 29.597 29.700 0.020 0.000 0.746 118 E HN 0.493 nan 8.360 nan 0.000 0.466 119 G N 0.132 108.974 108.800 0.070 0.000 2.920 119 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.208 119 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.208 119 G C 1.477 176.277 174.900 -0.167 0.000 1.159 119 G CA 0.077 45.217 45.100 0.067 0.000 0.784 119 G HN 0.064 nan 8.290 nan 0.000 0.535 120 R N 0.841 121.154 120.500 -0.313 0.000 2.127 120 R HA 0.070 4.410 4.340 -0.000 0.000 0.238 120 R C 2.147 178.198 176.300 -0.414 0.000 1.134 120 R CA 1.736 57.426 56.100 -0.684 0.000 0.975 120 R CB -0.773 29.280 30.300 -0.411 0.000 0.865 120 R HN 0.434 nan 8.270 nan 0.000 0.447 121 K N -2.596 117.673 120.400 -0.217 0.000 2.076 121 K HA -0.235 4.084 4.320 -0.000 0.000 0.110 121 K C 1.734 178.258 176.600 -0.127 0.000 1.313 121 K CA 2.529 58.737 56.287 -0.131 0.000 0.536 121 K CB -2.189 30.256 32.500 -0.092 0.000 0.519 121 K HN 1.172 nan 8.250 nan 0.000 0.982 122 G N -3.164 105.578 108.800 -0.097 0.000 2.284 122 G HA2 0.151 4.111 3.960 -0.000 0.000 0.230 122 G HA3 0.151 4.111 3.960 -0.000 0.000 0.230 122 G C 1.592 176.454 174.900 -0.063 0.000 1.021 122 G CA 1.955 47.013 45.100 -0.069 0.000 0.619 122 G HN 2.357 nan 8.290 nan 0.000 0.510 123 A N 0.389 123.155 122.820 -0.090 0.000 2.168 123 A HA 0.395 4.714 4.320 -0.000 0.000 0.215 123 A C 1.189 178.825 177.584 0.086 0.000 1.152 123 A CA 1.639 53.672 52.037 -0.007 0.000 0.716 123 A CB -0.204 18.678 19.000 -0.197 0.000 0.794 123 A HN 0.526 nan 8.150 nan 0.000 0.465 124 E N 1.062 121.196 120.200 -0.111 0.000 2.574 124 E HA 0.130 4.480 4.350 -0.000 0.000 0.306 124 E C -0.590 175.889 176.600 -0.201 0.000 1.166 124 E CA 0.309 56.448 56.400 -0.435 0.000 1.263 124 E CB -0.308 29.094 29.700 -0.497 0.000 1.078 124 E HN 0.358 nan 8.360 nan 0.000 0.481 125 E N 0.232 120.400 120.200 -0.053 0.000 3.786 125 E HA 0.235 4.585 4.350 -0.000 0.000 0.215 125 E C -0.173 176.474 176.600 0.078 0.000 1.188 125 E CA -0.288 56.124 56.400 0.020 0.000 1.248 125 E CB 0.974 30.701 29.700 0.046 0.000 1.260 125 E HN 0.326 nan 8.360 nan 0.000 0.426 126 G N 1.041 109.891 108.800 0.083 0.000 2.354 126 G HA2 0.383 4.343 3.960 -0.000 0.000 0.266 126 G HA3 0.383 4.343 3.960 -0.000 0.000 0.266 126 G C 0.902 175.883 174.900 0.135 0.000 1.242 126 G CA 0.104 45.311 45.100 0.178 0.000 0.923 126 G HN 0.478 nan 8.290 nan 0.000 0.476 141 N N 1.893 120.573 118.700 -0.035 0.000 2.744 141 N HA 0.017 4.757 4.740 -0.000 0.000 0.290 141 N C 1.082 176.554 175.510 -0.064 0.000 1.206 141 N CA 0.444 53.375 53.050 -0.199 0.000 1.119 141 N CB 0.519 38.425 38.487 -0.969 0.000 1.449 141 N HN 0.914 nan 8.380 nan 0.000 0.514 142 T N -1.511 113.076 114.554 0.054 0.000 3.284 142 T HA -0.051 4.299 4.350 -0.000 0.000 0.252 142 T C 1.114 175.847 174.700 0.055 0.000 1.144 142 T CA -0.157 61.967 62.100 0.041 0.000 1.021 142 T CB -0.308 68.595 68.868 0.058 0.000 0.984 142 T HN 0.405 nan 8.240 nan 0.000 0.545 143 T N -0.963 113.645 114.554 0.090 0.000 2.936 143 T HA 0.497 4.847 4.350 -0.000 0.000 0.282 143 T C -2.457 172.221 174.700 -0.038 0.000 1.003 143 T CA -2.008 60.164 62.100 0.121 0.000 1.005 143 T CB 1.766 70.844 68.868 0.351 0.000 1.097 143 T HN -0.176 nan 8.240 nan 0.000 0.532 144 P HA 0.232 nan 4.420 nan 0.000 0.255 144 P C -0.894 176.055 177.300 -0.585 0.000 1.248 144 P CA 0.090 62.964 63.100 -0.377 0.000 0.807 144 P CB -0.272 31.126 31.700 -0.503 0.000 1.150 145 Y N -0.580 119.523 120.300 -0.328 0.000 2.487 145 Y HA 0.440 4.990 4.550 -0.000 0.000 0.337 145 Y C 0.823 176.243 175.900 -0.800 0.000 1.076 145 Y CA -1.331 56.456 58.100 -0.522 0.000 1.115 145 Y CB 1.141 39.258 38.460 -0.571 0.000 1.235 145 Y HN -0.331 nan 8.280 nan 0.000 0.468 146 I N 3.123 123.433 120.570 -0.433 0.000 2.342 146 I HA 0.260 4.430 4.170 -0.000 0.000 0.291 146 I C -0.883 175.000 176.117 -0.391 0.000 1.010 146 I CA -0.126 60.974 61.300 -0.334 0.000 1.308 146 I CB 0.384 38.393 38.000 0.014 0.000 1.400 146 I HN 0.378 nan 8.210 nan 0.000 0.488 147 F N 3.972 123.987 119.950 0.109 0.000 2.483 147 F HA 0.690 5.217 4.527 -0.000 0.000 0.329 147 F C 0.864 176.726 175.800 0.103 0.000 1.064 147 F CA -0.828 57.215 58.000 0.072 0.000 0.986 147 F CB 1.197 40.271 39.000 0.124 0.000 1.218 147 F HN 0.448 nan 8.300 nan 0.000 0.484 170 L N 1.467 122.714 121.223 0.041 0.000 2.556 170 L HA 0.732 5.072 4.340 -0.000 0.000 0.226 170 L C 3.121 180.027 176.870 0.060 0.000 1.089 170 L CA 1.434 56.256 54.840 -0.030 0.000 0.864 170 L CB -0.950 41.046 42.059 -0.106 0.000 1.067 170 L HN 1.193 nan 8.230 nan 0.000 0.477 171 L N -2.953 118.325 121.223 0.092 0.000 2.275 171 L HA 0.248 4.587 4.340 -0.000 0.000 0.215 171 L C 1.790 178.761 176.870 0.170 0.000 1.119 171 L CA 1.577 56.489 54.840 0.120 0.000 0.790 171 L CB -0.681 41.447 42.059 0.115 0.000 0.919 171 L HN 0.559 nan 8.230 nan 0.000 0.443 172 M N -0.315 119.395 119.600 0.183 0.000 3.074 172 M HA 0.339 4.819 4.480 -0.000 0.000 0.252 172 M C -0.764 175.683 176.300 0.245 0.000 1.181 172 M CA -0.633 54.772 55.300 0.176 0.000 0.771 172 M CB 0.633 33.302 32.600 0.116 0.000 1.375 172 M HN 0.397 nan 8.290 nan 0.000 0.512 173 F N 3.210 123.219 119.950 0.098 0.000 2.600 173 F HA 0.311 4.838 4.527 -0.000 0.000 0.345 173 F C 0.284 176.123 175.800 0.065 0.000 1.271 173 F CA -0.430 57.637 58.000 0.111 0.000 1.138 173 F CB 0.269 39.387 39.000 0.197 0.000 1.449 173 F HN 0.261 nan 8.300 nan 0.000 0.645 174 M N 6.055 125.609 119.600 -0.076 0.000 2.241 174 M HA 0.221 4.700 4.480 -0.000 0.000 0.335 174 M C -2.115 173.988 176.300 -0.328 0.000 1.122 174 M CA -2.020 53.174 55.300 -0.177 0.000 1.164 174 M CB -0.044 32.489 32.600 -0.112 0.000 1.459 174 M HN 0.194 nan 8.290 nan 0.000 0.461 175 P HA 0.052 nan 4.420 nan 0.000 0.258 175 P C 0.812 177.988 177.300 -0.206 0.000 1.172 175 P CA 1.224 64.175 63.100 -0.249 0.000 0.762 175 P CB 0.174 31.757 31.700 -0.195 0.000 0.764 176 G N 2.324 110.999 108.800 -0.209 0.000 2.194 176 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.236 176 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.236 176 G C -0.066 174.760 174.900 -0.125 0.000 0.987 176 G CA -0.367 44.655 45.100 -0.130 0.000 0.635 176 G HN 0.474 nan 8.290 nan 0.000 0.520 177 D N 2.043 122.303 120.400 -0.233 0.000 2.389 177 D HA 0.556 5.195 4.640 -0.000 0.000 0.247 177 D C 0.919 177.268 176.300 0.082 0.000 1.128 177 D CA 0.926 54.868 54.000 -0.096 0.000 0.884 177 D CB 0.852 41.599 40.800 -0.089 0.000 1.194 177 D HN 0.820 nan 8.370 nan 0.000 0.441 192 N N -2.278 116.357 118.700 -0.108 0.000 3.427 192 N HA 0.551 5.290 4.740 -0.000 0.000 0.313 192 N C 0.181 175.619 175.510 -0.120 0.000 1.491 192 N CA 0.876 53.861 53.050 -0.108 0.000 0.870 192 N CB 0.651 39.066 38.487 -0.119 0.000 1.763 192 N HN 1.226 nan 8.380 nan 0.000 0.502 193 D N -2.248 118.032 120.400 -0.200 0.000 4.435 193 D HA -0.217 4.422 4.640 -0.000 0.000 0.221 193 D C 0.730 176.883 176.300 -0.245 0.000 1.021 193 D CA 2.893 56.719 54.000 -0.291 0.000 2.165 193 D CB -1.097 39.475 40.800 -0.380 0.000 1.159 193 D HN 0.731 nan 8.370 nan 0.000 0.408 194 Y N 0.491 120.737 120.300 -0.090 0.000 2.578 194 Y HA 0.296 4.846 4.550 -0.000 0.000 0.297 194 Y C 1.991 177.846 175.900 -0.074 0.000 1.176 194 Y CA 1.357 59.408 58.100 -0.081 0.000 1.315 194 Y CB 0.380 38.800 38.460 -0.067 0.000 1.031 194 Y HN 0.467 nan 8.280 nan 0.000 0.524 195 G N -0.462 108.367 108.800 0.048 0.000 2.175 195 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.244 195 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.244 195 G C 0.239 175.156 174.900 0.028 0.000 0.982 195 G CA 0.094 45.211 45.100 0.029 0.000 0.641 195 G HN 0.403 nan 8.290 nan 0.000 0.527 196 E N -1.030 119.192 120.200 0.036 0.000 2.285 196 E HA 0.758 5.108 4.350 -0.000 0.000 0.254 196 E C -0.546 176.049 176.600 -0.009 0.000 1.011 196 E CA -1.023 55.390 56.400 0.020 0.000 0.873 196 E CB 1.053 30.772 29.700 0.031 0.000 1.229 196 E HN 0.128 nan 8.360 nan 0.000 0.422 197 L N 0.559 121.778 121.223 -0.008 0.000 2.346 197 L HA 0.436 4.776 4.340 -0.000 0.000 0.276 197 L C -0.060 176.806 176.870 -0.007 0.000 1.006 197 L CA -0.384 54.433 54.840 -0.037 0.000 0.817 197 L CB 1.628 43.687 42.059 -0.001 0.000 1.272 197 L HN 0.370 nan 8.230 nan 0.000 0.421 198 Q N -0.387 119.387 119.800 -0.043 0.000 2.816 198 Q HA 0.700 5.039 4.340 -0.000 0.000 0.351 198 Q C -0.154 175.855 176.000 0.015 0.000 0.761 198 Q CA -0.597 55.211 55.803 0.008 0.000 0.852 198 Q CB 1.144 29.877 28.738 -0.008 0.000 1.280 198 Q HN 0.793 nan 8.270 nan 0.000 0.513 199 T N 0.064 114.641 114.554 0.038 0.000 0.542 199 T HA -0.195 4.154 4.350 -0.000 0.000 0.774 199 T C -0.376 174.463 174.700 0.232 0.000 0.992 199 T CA 1.534 63.666 62.100 0.053 0.000 4.076 199 T CB -0.527 68.313 68.868 -0.047 0.000 2.303 199 T HN 1.385 nan 8.240 nan 0.000 0.398 200 W N 0.462 121.715 121.300 -0.078 0.000 1.637 200 W HA -0.019 4.641 4.660 -0.000 0.000 0.375 200 W C 0.380 176.857 176.519 -0.071 0.000 1.484 200 W CA 0.432 57.725 57.345 -0.086 0.000 0.532 200 W CB -1.677 27.741 29.460 -0.071 0.000 2.651 200 W HN 0.951 nan 8.180 nan 0.000 0.864 201 T N -0.403 114.260 114.554 0.180 0.000 3.130 201 T HA 0.775 5.125 4.350 -0.000 0.000 0.206 201 T C 1.277 176.026 174.700 0.082 0.000 0.785 201 T CA 1.664 63.816 62.100 0.086 0.000 1.861 201 T CB -0.020 68.875 68.868 0.045 0.000 2.815 201 T HN 0.980 nan 8.240 nan 0.000 0.379 202 I N 0.639 121.238 120.570 0.047 0.000 3.905 202 I HA 0.363 4.533 4.170 -0.000 0.000 0.246 202 I C -0.650 175.489 176.117 0.036 0.000 1.719 202 I CA -0.988 60.339 61.300 0.046 0.000 1.178 202 I CB -1.816 36.219 38.000 0.058 0.000 2.587 202 I HN 0.578 nan 8.210 nan 0.000 0.360 203 N N 0.386 119.106 118.700 0.033 0.000 6.064 203 N HA 0.675 5.415 4.740 -0.000 0.000 0.169 203 N C 0.002 175.529 175.510 0.029 0.000 1.017 203 N CA 0.689 53.759 53.050 0.034 0.000 0.852 203 N CB 0.900 39.405 38.487 0.030 0.000 1.630 203 N HN 1.755 nan 8.380 nan 0.000 0.637 204 K N -0.413 120.006 120.400 0.031 0.000 3.148 204 K HA 0.603 4.923 4.320 -0.000 0.000 0.219 204 K C 0.518 177.134 176.600 0.027 0.000 2.206 204 K CA 2.742 59.046 56.287 0.027 0.000 1.506 204 K CB -1.149 31.369 32.500 0.029 0.000 2.496 204 K HN 1.895 nan 8.250 nan 0.000 0.570 205 K N 0.000 120.419 120.400 0.032 0.000 2.780 205 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 205 K CA 0.000 56.305 56.287 0.030 0.000 0.838 205 K CB 0.000 32.516 32.500 0.026 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543