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 3hr4_1_B DATA FIRST_RESID 3 DATA SEQUENCE QLTEEQIAEF KEAFSLFDKD GDGTITTKEL GTVMRSLGQN PTEAELQDMI DATA SEQUENCE NEVDADGNGT IDFPEFLTMM ARKMKDTDSE EEIREAFRVF DKDGNGYISA DATA SEQUENCE AELRHVMTNL GEKLTDEEVD EMIREADIDG DGQVNYEEFV QMMTA 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.021 176.000 0.035 0.000 1.003 3 Q CA 0.000 55.817 55.803 0.023 0.000 1.022 3 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 4 L N 0.800 122.054 121.223 0.050 0.000 2.262 4 L HA -0.089 4.241 4.340 -0.016 0.000 0.667 4 L C -0.889 176.015 176.870 0.056 0.000 1.023 4 L CA 0.412 55.297 54.840 0.074 0.000 1.375 4 L CB -1.208 40.901 42.059 0.084 0.000 2.104 4 L HN 0.903 nan 8.230 nan 0.000 0.981 5 T N -2.153 112.427 114.554 0.043 0.000 2.867 5 T HA 0.434 4.774 4.350 -0.016 0.000 0.282 5 T C 1.041 175.765 174.700 0.039 0.000 1.000 5 T CA -0.490 61.628 62.100 0.030 0.000 1.042 5 T CB 2.305 71.178 68.868 0.009 0.000 0.973 5 T HN 0.500 nan 8.240 nan 0.000 0.465 6 E N 0.455 120.679 120.200 0.039 0.000 2.197 6 E HA -0.303 4.038 4.350 -0.016 0.000 0.205 6 E C 1.793 178.412 176.600 0.032 0.000 1.029 6 E CA 1.975 58.402 56.400 0.045 0.000 0.828 6 E CB -0.047 29.671 29.700 0.030 0.000 0.737 6 E HN 0.886 nan 8.360 nan 0.000 0.464 7 E N 0.714 120.918 120.200 0.008 0.000 2.038 7 E HA -0.247 4.093 4.350 -0.016 0.000 0.195 7 E C 1.915 178.495 176.600 -0.035 0.000 1.000 7 E CA 1.884 58.275 56.400 -0.015 0.000 0.803 7 E CB -0.111 29.572 29.700 -0.029 0.000 0.750 7 E HN 0.307 nan 8.360 nan 0.000 0.448 8 Q N -0.083 119.688 119.800 -0.048 0.000 2.061 8 Q HA -0.145 4.186 4.340 -0.016 0.000 0.204 8 Q C 2.477 178.452 176.000 -0.043 0.000 0.984 8 Q CA 1.855 57.577 55.803 -0.136 0.000 0.846 8 Q CB -0.288 28.389 28.738 -0.101 0.000 0.902 8 Q HN 0.382 nan 8.270 nan 0.000 0.421 9 I N 0.753 121.415 120.570 0.152 0.000 2.118 9 I HA -0.354 3.807 4.170 -0.016 0.000 0.241 9 I C 2.422 178.711 176.117 0.286 0.000 1.070 9 I CA 1.224 62.730 61.300 0.343 0.000 1.327 9 I CB -0.486 37.678 38.000 0.273 0.000 1.034 9 I HN 0.218 nan 8.210 nan 0.000 0.405 10 A N 0.132 123.021 122.820 0.116 0.000 1.978 10 A HA -0.239 4.071 4.320 -0.016 0.000 0.220 10 A C 2.158 179.767 177.584 0.041 0.000 1.170 10 A CA 1.852 53.913 52.037 0.040 0.000 0.636 10 A CB -0.585 18.419 19.000 0.006 0.000 0.810 10 A HN 0.538 nan 8.150 nan 0.000 0.448 11 E N -1.318 118.892 120.200 0.018 0.000 2.076 11 E HA -0.091 4.250 4.350 -0.016 0.000 0.190 11 E C 1.545 178.232 176.600 0.146 0.000 0.979 11 E CA 0.850 57.245 56.400 -0.009 0.000 0.807 11 E CB -0.255 29.353 29.700 -0.154 0.000 0.761 11 E HN 0.624 nan 8.360 nan 0.000 0.454 12 F N 1.696 121.806 119.950 0.266 0.000 2.269 12 F HA -0.129 4.390 4.527 -0.013 0.000 0.301 12 F C 2.322 178.484 175.800 0.603 0.000 1.082 12 F CA 1.003 59.301 58.000 0.498 0.000 1.360 12 F CB -0.277 39.035 39.000 0.520 0.000 1.041 12 F HN -0.098 nan 8.300 nan 0.000 0.512 13 K N 0.867 121.495 120.400 0.380 0.000 2.062 13 K HA -0.124 4.187 4.320 -0.016 0.000 0.205 13 K C 1.758 178.389 176.600 0.052 0.000 1.051 13 K CA 1.545 57.715 56.287 -0.195 0.000 0.941 13 K CB -0.299 31.857 32.500 -0.572 0.000 0.719 13 K HN 0.255 nan 8.250 nan 0.000 0.440 14 E N -0.364 119.890 120.200 0.089 0.000 2.208 14 E HA -0.090 4.251 4.350 -0.016 0.000 0.193 14 E C 1.841 178.525 176.600 0.140 0.000 0.988 14 E CA 0.814 57.261 56.400 0.079 0.000 0.828 14 E CB -0.077 29.652 29.700 0.049 0.000 0.763 14 E HN 0.424 nan 8.360 nan 0.000 0.478 15 A N 1.101 124.084 122.820 0.272 0.000 1.897 15 A HA -0.153 4.158 4.320 -0.016 0.000 0.215 15 A C 1.945 179.710 177.584 0.303 0.000 1.181 15 A CA 0.801 53.047 52.037 0.350 0.000 0.620 15 A CB -0.668 18.699 19.000 0.610 0.000 0.821 15 A HN 0.325 nan 8.150 nan 0.000 0.443 16 F N 2.275 122.231 119.950 0.009 0.000 2.095 16 F HA -0.253 4.275 4.527 0.002 0.000 0.298 16 F C 2.746 178.480 175.800 -0.111 0.000 1.104 16 F CA 2.169 59.898 58.000 -0.452 0.000 1.232 16 F CB -0.361 38.359 39.000 -0.467 0.000 0.987 16 F HN 0.326 nan 8.300 nan 0.000 0.475 17 S N 0.479 116.206 115.700 0.046 0.000 2.383 17 S HA -0.265 4.196 4.470 -0.016 0.000 0.229 17 S C 2.181 176.712 174.600 -0.114 0.000 1.030 17 S CA 1.459 59.635 58.200 -0.040 0.000 1.002 17 S CB -1.325 61.890 63.200 0.024 0.000 0.829 17 S HN 0.559 nan 8.310 nan 0.000 0.467 18 L N -0.613 120.548 121.223 -0.104 0.000 2.129 18 L HA -0.085 4.246 4.340 -0.016 0.000 0.212 18 L C 2.230 178.916 176.870 -0.308 0.000 1.087 18 L CA 1.664 56.386 54.840 -0.198 0.000 0.757 18 L CB -0.287 41.632 42.059 -0.234 0.000 0.896 18 L HN 0.307 nan 8.230 nan 0.000 0.434 19 F N -0.758 119.058 119.950 -0.222 0.000 2.179 19 F HA -0.105 4.413 4.527 -0.014 0.000 0.292 19 F C 1.460 177.085 175.800 -0.292 0.000 1.089 19 F CA 0.543 58.396 58.000 -0.245 0.000 1.295 19 F CB -0.202 38.616 39.000 -0.304 0.000 1.041 19 F HN 0.007 nan 8.300 nan 0.000 0.487 20 D N 1.031 121.271 120.400 -0.268 0.000 2.662 20 D HA -0.010 4.621 4.640 -0.016 0.000 0.228 20 D C 1.151 177.381 176.300 -0.116 0.000 1.093 20 D CA 0.287 54.141 54.000 -0.242 0.000 1.075 20 D CB -0.194 40.380 40.800 -0.377 0.000 1.122 20 D HN 0.159 nan 8.370 nan 0.000 0.475 21 K N 0.518 120.869 120.400 -0.082 0.000 2.032 21 K HA -0.201 4.110 4.320 -0.016 0.000 0.209 21 K C 1.298 177.877 176.600 -0.035 0.000 1.048 21 K CA 1.763 58.015 56.287 -0.057 0.000 0.927 21 K CB -0.033 32.438 32.500 -0.049 0.000 0.712 21 K HN 0.431 nan 8.250 nan 0.000 0.441 22 D N -0.735 119.649 120.400 -0.026 0.000 2.348 22 D HA -0.037 4.593 4.640 -0.016 0.000 0.216 22 D C 0.937 177.235 176.300 -0.004 0.000 0.970 22 D CA 0.875 54.868 54.000 -0.012 0.000 0.889 22 D CB -0.140 40.657 40.800 -0.006 0.000 0.912 22 D HN 0.288 nan 8.370 nan 0.000 0.524 23 G N 1.213 110.011 108.800 -0.005 0.000 2.198 23 G HA2 -0.288 3.662 3.960 -0.016 0.000 0.257 23 G HA3 -0.288 3.662 3.960 -0.016 0.000 0.257 23 G C 0.481 175.403 174.900 0.037 0.000 1.042 23 G CA 0.530 45.640 45.100 0.016 0.000 0.791 23 G HN 0.575 nan 8.290 nan 0.000 0.502 24 D N -1.105 119.321 120.400 0.043 0.000 2.350 24 D HA 0.353 4.983 4.640 -0.016 0.000 0.213 24 D C 1.829 178.185 176.300 0.093 0.000 1.031 24 D CA 0.701 54.733 54.000 0.054 0.000 0.861 24 D CB -0.404 40.421 40.800 0.041 0.000 0.926 24 D HN 1.555 nan 8.370 nan 0.000 0.520 25 G N -0.047 108.844 108.800 0.152 0.000 2.176 25 G HA2 -0.189 3.762 3.960 -0.016 0.000 0.232 25 G HA3 -0.189 3.762 3.960 -0.016 0.000 0.232 25 G C 0.318 175.423 174.900 0.342 0.000 0.986 25 G CA 0.383 45.635 45.100 0.254 0.000 0.643 25 G HN 0.898 nan 8.290 nan 0.000 0.522 26 T N -1.492 113.202 114.554 0.233 0.000 2.903 26 T HA 0.757 5.097 4.350 -0.016 0.000 0.299 26 T C -0.439 174.298 174.700 0.062 0.000 1.093 26 T CA -0.879 61.345 62.100 0.208 0.000 1.002 26 T CB 2.529 71.466 68.868 0.115 0.000 1.127 26 T HN 0.563 nan 8.240 nan 0.000 0.488 27 I N 3.254 123.840 120.570 0.027 0.000 2.354 27 I HA 0.397 4.558 4.170 -0.016 0.000 0.292 27 I C 0.898 177.006 176.117 -0.016 0.000 0.989 27 I CA -0.774 60.478 61.300 -0.080 0.000 1.188 27 I CB 2.050 39.942 38.000 -0.181 0.000 1.342 27 I HN 0.956 nan 8.210 nan 0.000 0.457 28 T N -0.091 114.456 114.554 -0.013 0.000 2.927 28 T HA 0.159 4.499 4.350 -0.016 0.000 0.281 28 T C 1.321 176.020 174.700 -0.000 0.000 0.998 28 T CA -0.209 61.892 62.100 0.001 0.000 1.019 28 T CB 1.504 70.376 68.868 0.005 0.000 1.061 28 T HN 0.751 nan 8.240 nan 0.000 0.518 29 T N -1.465 113.090 114.554 0.003 0.000 2.849 29 T HA -0.145 4.196 4.350 -0.016 0.000 0.270 29 T C 1.671 176.377 174.700 0.010 0.000 1.066 29 T CA 1.233 63.335 62.100 0.003 0.000 1.130 29 T CB -0.394 68.476 68.868 0.003 0.000 0.864 29 T HN 0.718 nan 8.240 nan 0.000 0.481 30 K N 0.924 121.331 120.400 0.011 0.000 2.076 30 K HA 0.016 4.326 4.320 -0.016 0.000 0.204 30 K C 2.397 179.012 176.600 0.025 0.000 1.051 30 K CA 1.050 57.346 56.287 0.015 0.000 0.949 30 K CB -0.010 32.497 32.500 0.010 0.000 0.726 30 K HN 0.453 nan 8.250 nan 0.000 0.443 31 E N 0.375 120.590 120.200 0.026 0.000 2.274 31 E HA -0.162 4.179 4.350 -0.016 0.000 0.194 31 E C 1.761 178.428 176.600 0.112 0.000 0.996 31 E CA 0.452 56.879 56.400 0.045 0.000 0.840 31 E CB 0.116 29.829 29.700 0.022 0.000 0.772 31 E HN 0.180 nan 8.360 nan 0.000 0.491 32 L N 0.159 121.433 121.223 0.085 0.000 2.049 32 L HA 0.059 4.389 4.340 -0.016 0.000 0.203 32 L C 2.239 179.180 176.870 0.118 0.000 1.074 32 L CA 1.921 56.827 54.840 0.109 0.000 0.749 32 L CB -0.830 41.230 42.059 0.001 0.000 0.907 32 L HN 0.058 nan 8.230 nan 0.000 0.439 33 G N -1.506 107.332 108.800 0.063 0.000 2.469 33 G HA2 -0.297 3.654 3.960 -0.016 0.000 0.219 33 G HA3 -0.297 3.654 3.960 -0.016 0.000 0.219 33 G C 1.422 176.353 174.900 0.052 0.000 1.150 33 G CA 1.415 46.544 45.100 0.049 0.000 0.763 33 G HN 0.434 nan 8.290 nan 0.000 0.561 34 T N 0.761 115.344 114.554 0.049 0.000 2.635 34 T HA -0.159 4.181 4.350 -0.016 0.000 0.267 34 T C 2.501 177.217 174.700 0.026 0.000 1.040 34 T CA 1.526 63.644 62.100 0.030 0.000 1.156 34 T CB -0.409 68.471 68.868 0.019 0.000 0.863 34 T HN 0.073 nan 8.240 nan 0.000 0.430 35 V N 1.204 121.153 119.914 0.058 0.000 2.358 35 V HA -0.121 3.990 4.120 -0.016 0.000 0.246 35 V C 2.475 178.599 176.094 0.050 0.000 1.047 35 V CA 1.539 63.846 62.300 0.011 0.000 1.035 35 V CB -0.595 31.184 31.823 -0.072 0.000 0.658 35 V HN 0.477 nan 8.190 nan 0.000 0.452 36 M N -0.733 118.939 119.600 0.119 0.000 2.159 36 M HA -0.160 4.311 4.480 -0.016 0.000 0.263 36 M C 2.411 178.725 176.300 0.024 0.000 1.063 36 M CA 1.802 57.152 55.300 0.084 0.000 1.110 36 M CB -0.416 32.237 32.600 0.090 0.000 1.374 36 M HN 0.200 nan 8.290 nan 0.000 0.411 37 R N -0.540 119.972 120.500 0.019 0.000 2.115 37 R HA -0.024 4.307 4.340 -0.016 0.000 0.226 37 R C 2.273 178.563 176.300 -0.018 0.000 1.100 37 R CA 1.366 57.466 56.100 0.000 0.000 0.980 37 R CB -0.326 29.977 30.300 0.006 0.000 0.875 37 R HN 0.296 nan 8.270 nan 0.000 0.445 38 S N 1.275 116.961 115.700 -0.023 0.000 2.399 38 S HA -0.039 4.422 4.470 -0.016 0.000 0.231 38 S C 1.711 176.262 174.600 -0.082 0.000 1.022 38 S CA 0.914 59.086 58.200 -0.046 0.000 0.983 38 S CB -0.029 63.137 63.200 -0.055 0.000 0.803 38 S HN 0.251 nan 8.310 nan 0.000 0.480 39 L N 0.700 121.873 121.223 -0.083 0.000 2.591 39 L HA 0.223 4.553 4.340 -0.016 0.000 0.228 39 L C 1.592 178.388 176.870 -0.125 0.000 1.133 39 L CA 0.326 55.087 54.840 -0.132 0.000 0.880 39 L CB -0.488 41.504 42.059 -0.113 0.000 1.033 39 L HN 0.507 nan 8.230 nan 0.000 0.450 40 G N 0.009 108.759 108.800 -0.082 0.000 2.141 40 G HA2 -0.260 3.690 3.960 -0.016 0.000 0.242 40 G HA3 -0.260 3.690 3.960 -0.016 0.000 0.242 40 G C 0.117 174.992 174.900 -0.042 0.000 0.982 40 G CA -0.236 44.825 45.100 -0.065 0.000 0.662 40 G HN 0.439 nan 8.290 nan 0.000 0.527 41 Q N 0.078 119.861 119.800 -0.028 0.000 2.235 41 Q HA 0.470 4.801 4.340 -0.016 0.000 0.250 41 Q C 0.513 176.512 176.000 -0.002 0.000 0.909 41 Q CA -0.053 55.743 55.803 -0.011 0.000 0.910 41 Q CB 0.644 29.384 28.738 0.004 0.000 1.223 41 Q HN 0.671 nan 8.270 nan 0.000 0.432 42 N N 1.186 119.886 118.700 -0.000 0.000 2.757 42 N HA 0.293 5.023 4.740 -0.016 0.000 0.296 42 N C -2.552 172.961 175.510 0.004 0.000 1.874 42 N CA -1.215 51.836 53.050 0.002 0.000 0.885 42 N CB 0.489 38.975 38.487 -0.000 0.000 1.242 42 N HN 0.322 nan 8.380 nan 0.000 0.488 43 P HA 0.105 nan 4.420 nan 0.000 0.278 43 P C 0.321 177.625 177.300 0.006 0.000 1.238 43 P CA 0.071 63.175 63.100 0.007 0.000 0.794 43 P CB 1.325 33.031 31.700 0.010 0.000 0.955 44 T N -1.164 113.393 114.554 0.004 0.000 2.849 44 T HA 0.113 4.454 4.350 -0.016 0.000 0.284 44 T C 1.283 175.985 174.700 0.004 0.000 1.004 44 T CA -0.544 61.558 62.100 0.004 0.000 1.021 44 T CB 0.835 69.705 68.868 0.002 0.000 1.013 44 T HN 0.307 nan 8.240 nan 0.000 0.527 45 E N 1.176 121.379 120.200 0.004 0.000 2.070 45 E HA -0.196 4.144 4.350 -0.016 0.000 0.197 45 E C 2.436 179.037 176.600 0.002 0.000 1.004 45 E CA 1.796 58.198 56.400 0.004 0.000 0.805 45 E CB -0.991 28.711 29.700 0.004 0.000 0.744 45 E HN 0.872 nan 8.360 nan 0.000 0.451 46 A N 1.062 123.883 122.820 0.002 0.000 2.019 46 A HA -0.200 4.111 4.320 -0.016 0.000 0.219 46 A C 1.979 179.563 177.584 -0.001 0.000 1.164 46 A CA 1.526 53.563 52.037 0.000 0.000 0.644 46 A CB -0.366 18.634 19.000 0.000 0.000 0.805 46 A HN 0.236 nan 8.150 nan 0.000 0.449 47 E N -0.326 119.874 120.200 -0.000 0.000 2.158 47 E HA -0.007 4.334 4.350 -0.016 0.000 0.191 47 E C 1.832 178.431 176.600 -0.002 0.000 0.982 47 E CA 0.518 56.917 56.400 -0.001 0.000 0.823 47 E CB -0.190 29.510 29.700 0.000 0.000 0.766 47 E HN 0.602 nan 8.360 nan 0.000 0.468 48 L N 1.026 122.249 121.223 0.000 0.000 2.017 48 L HA -0.232 4.099 4.340 -0.016 0.000 0.208 48 L C 2.573 179.440 176.870 -0.004 0.000 1.073 48 L CA 1.044 55.884 54.840 -0.001 0.000 0.745 48 L CB -0.279 41.782 42.059 0.004 0.000 0.894 48 L HN 0.162 nan 8.230 nan 0.000 0.432 49 Q N -0.255 119.544 119.800 -0.003 0.000 2.170 49 Q HA -0.188 4.143 4.340 -0.016 0.000 0.203 49 Q C 1.747 177.744 176.000 -0.006 0.000 0.976 49 Q CA 1.242 57.044 55.803 -0.003 0.000 0.858 49 Q CB -0.239 28.498 28.738 -0.001 0.000 0.907 49 Q HN 0.547 nan 8.270 nan 0.000 0.433 50 D N 0.304 120.700 120.400 -0.007 0.000 2.084 50 D HA -0.137 4.493 4.640 -0.016 0.000 0.194 50 D C 2.030 178.322 176.300 -0.013 0.000 0.990 50 D CA 1.154 55.149 54.000 -0.009 0.000 0.826 50 D CB -0.232 40.563 40.800 -0.008 0.000 0.971 50 D HN 0.237 nan 8.370 nan 0.000 0.453 51 M N 0.199 119.790 119.600 -0.015 0.000 2.073 51 M HA -0.165 4.305 4.480 -0.016 0.000 0.258 51 M C 2.200 178.485 176.300 -0.025 0.000 1.070 51 M CA 1.106 56.392 55.300 -0.024 0.000 1.103 51 M CB -0.233 32.350 32.600 -0.027 0.000 1.321 51 M HN 0.010 nan 8.290 nan 0.000 0.405 52 I N 0.849 121.407 120.570 -0.020 0.000 2.163 52 I HA -0.297 3.864 4.170 -0.016 0.000 0.243 52 I C 2.025 178.137 176.117 -0.008 0.000 1.085 52 I CA 1.640 62.932 61.300 -0.013 0.000 1.347 52 I CB -1.683 36.313 38.000 -0.006 0.000 1.044 52 I HN 0.387 nan 8.210 nan 0.000 0.408 53 N N 0.930 119.624 118.700 -0.009 0.000 2.289 53 N HA -0.181 4.549 4.740 -0.016 0.000 0.184 53 N C 1.729 177.231 175.510 -0.013 0.000 1.016 53 N CA 1.037 54.082 53.050 -0.008 0.000 0.872 53 N CB -0.174 38.308 38.487 -0.008 0.000 0.973 53 N HN 0.531 nan 8.380 nan 0.000 0.433 54 E N 0.111 120.300 120.200 -0.019 0.000 2.072 54 E HA -0.050 4.290 4.350 -0.016 0.000 0.190 54 E C 1.783 178.364 176.600 -0.031 0.000 0.982 54 E CA 0.866 57.251 56.400 -0.025 0.000 0.803 54 E CB 0.183 29.865 29.700 -0.030 0.000 0.755 54 E HN 0.120 nan 8.360 nan 0.000 0.453 55 V N 0.944 120.841 119.914 -0.030 0.000 3.052 55 V HA -0.078 4.032 4.120 -0.016 0.000 0.254 55 V C 0.754 176.838 176.094 -0.017 0.000 1.100 55 V CA 0.664 62.945 62.300 -0.032 0.000 1.112 55 V CB -0.350 31.460 31.823 -0.022 0.000 0.738 55 V HN 0.156 nan 8.190 nan 0.000 0.469 56 D N 1.147 121.543 120.400 -0.006 0.000 2.429 56 D HA 0.290 4.921 4.640 -0.016 0.000 0.253 56 D C 1.224 177.520 176.300 -0.008 0.000 1.294 56 D CA 0.657 54.657 54.000 0.001 0.000 1.063 56 D CB 0.908 41.711 40.800 0.005 0.000 1.096 56 D HN 0.240 nan 8.370 nan 0.000 0.516 57 A N 3.741 126.552 122.820 -0.015 0.000 1.897 57 A HA -0.134 4.176 4.320 -0.016 0.000 0.215 57 A C 1.682 179.258 177.584 -0.013 0.000 1.181 57 A CA 1.149 53.174 52.037 -0.020 0.000 0.620 57 A CB -0.193 18.789 19.000 -0.031 0.000 0.821 57 A HN 0.626 nan 8.150 nan 0.000 0.443 58 D N -0.895 119.501 120.400 -0.007 0.000 2.352 58 D HA 0.194 4.824 4.640 -0.016 0.000 0.232 58 D C 1.165 177.465 176.300 0.000 0.000 1.055 58 D CA 0.655 54.653 54.000 -0.003 0.000 0.891 58 D CB -1.130 39.670 40.800 0.001 0.000 0.897 58 D HN 0.618 nan 8.370 nan 0.000 0.529 59 G N 2.126 110.926 108.800 -0.000 0.000 2.337 59 G HA2 -0.409 3.541 3.960 -0.016 0.000 0.290 59 G HA3 -0.409 3.541 3.960 -0.016 0.000 0.290 59 G C 0.773 175.676 174.900 0.005 0.000 1.003 59 G CA 0.718 45.819 45.100 0.001 0.000 0.825 59 G HN 0.620 nan 8.290 nan 0.000 0.509 60 N N -0.062 118.643 118.700 0.009 0.000 2.383 60 N HA 0.314 5.044 4.740 -0.016 0.000 0.192 60 N C 1.621 177.140 175.510 0.015 0.000 1.141 60 N CA 0.849 53.907 53.050 0.012 0.000 0.851 60 N CB -0.063 38.434 38.487 0.016 0.000 0.976 60 N HN 1.458 nan 8.380 nan 0.000 0.465 61 G N -0.627 108.182 108.800 0.014 0.000 2.254 61 G HA2 -0.269 3.682 3.960 -0.016 0.000 0.225 61 G HA3 -0.269 3.682 3.960 -0.016 0.000 0.225 61 G C 0.183 175.094 174.900 0.019 0.000 1.003 61 G CA 0.534 45.642 45.100 0.014 0.000 0.622 61 G HN 0.892 nan 8.290 nan 0.000 0.507 62 T N -1.594 112.977 114.554 0.029 0.000 2.804 62 T HA 0.759 5.100 4.350 -0.016 0.000 0.290 62 T C -0.548 174.188 174.700 0.060 0.000 1.099 62 T CA -0.665 61.459 62.100 0.040 0.000 1.011 62 T CB 2.263 71.160 68.868 0.048 0.000 1.291 62 T HN 0.660 nan 8.240 nan 0.000 0.523 63 I N 2.347 122.972 120.570 0.092 0.000 2.362 63 I HA 0.407 4.567 4.170 -0.016 0.000 0.289 63 I C -0.642 175.640 176.117 0.275 0.000 0.994 63 I CA -0.850 60.541 61.300 0.151 0.000 1.158 63 I CB 1.440 39.540 38.000 0.167 0.000 1.315 63 I HN 0.799 nan 8.210 nan 0.000 0.451 64 D N 4.593 125.111 120.400 0.197 0.000 2.385 64 D HA 0.123 4.753 4.640 -0.016 0.000 0.254 64 D C 0.781 177.020 176.300 -0.101 0.000 1.053 64 D CA -0.683 53.417 54.000 0.167 0.000 0.992 64 D CB 0.817 41.658 40.800 0.069 0.000 1.145 64 D HN 0.397 nan 8.370 nan 0.000 0.523 65 F N 0.817 120.308 119.950 -0.765 0.000 2.120 65 F HA -0.026 4.494 4.527 -0.012 0.000 0.300 65 F C -1.133 174.475 175.800 -0.320 0.000 1.095 65 F CA 0.906 58.255 58.000 -1.084 0.000 1.249 65 F CB -1.443 36.991 39.000 -0.944 0.000 0.995 65 F HN 0.287 nan 8.300 nan 0.000 0.480 66 P HA -0.193 nan 4.420 nan 0.000 0.216 66 P C 1.273 178.397 177.300 -0.293 0.000 1.150 66 P CA 2.351 65.239 63.100 -0.353 0.000 0.843 66 P CB -0.104 31.510 31.700 -0.142 0.000 0.787 67 E N -2.077 118.023 120.200 -0.166 0.000 2.152 67 E HA -0.148 4.192 4.350 -0.016 0.000 0.192 67 E C 1.755 178.293 176.600 -0.103 0.000 0.983 67 E CA 0.620 56.961 56.400 -0.098 0.000 0.818 67 E CB -0.558 29.133 29.700 -0.016 0.000 0.758 67 E HN 0.229 nan 8.360 nan 0.000 0.467 68 F N 1.355 121.144 119.950 -0.269 0.000 2.113 68 F HA -0.157 4.355 4.527 -0.025 0.000 0.297 68 F C 2.020 177.556 175.800 -0.440 0.000 1.103 68 F CA 0.933 58.794 58.000 -0.231 0.000 1.248 68 F CB -0.055 38.936 39.000 -0.014 0.000 0.999 68 F HN -0.001 nan 8.300 nan 0.000 0.475 69 L N -0.017 120.859 121.223 -0.578 0.000 1.994 69 L HA -0.199 4.131 4.340 -0.016 0.000 0.208 69 L C 2.276 178.871 176.870 -0.459 0.000 1.071 69 L CA 2.351 56.797 54.840 -0.656 0.000 0.745 69 L CB -1.468 40.093 42.059 -0.830 0.000 0.892 69 L HN 0.204 nan 8.230 nan 0.000 0.431 70 T N 0.179 114.525 114.554 -0.347 0.000 2.649 70 T HA -0.327 4.014 4.350 -0.016 0.000 0.268 70 T C 1.881 176.433 174.700 -0.247 0.000 1.036 70 T CA 2.347 64.304 62.100 -0.238 0.000 1.157 70 T CB -0.201 68.562 68.868 -0.174 0.000 0.861 70 T HN 0.351 nan 8.240 nan 0.000 0.445 71 M N -0.107 119.318 119.600 -0.292 0.000 2.064 71 M HA -0.079 4.391 4.480 -0.016 0.000 0.260 71 M C 2.135 178.221 176.300 -0.356 0.000 1.073 71 M CA 1.648 56.777 55.300 -0.285 0.000 1.124 71 M CB -0.213 32.219 32.600 -0.280 0.000 1.326 71 M HN 0.156 nan 8.290 nan 0.000 0.410 72 M N 0.679 119.931 119.600 -0.579 0.000 2.106 72 M HA -0.151 4.320 4.480 -0.016 0.000 0.259 72 M C 2.430 178.453 176.300 -0.462 0.000 1.068 72 M CA 1.952 56.842 55.300 -0.684 0.000 1.100 72 M CB -1.957 29.814 32.600 -1.381 0.000 1.351 72 M HN 0.508 nan 8.290 nan 0.000 0.404 73 A N -0.277 122.306 122.820 -0.395 0.000 1.933 73 A HA -0.196 4.115 4.320 -0.016 0.000 0.218 73 A C 2.405 179.926 177.584 -0.106 0.000 1.175 73 A CA 1.920 53.857 52.037 -0.167 0.000 0.628 73 A CB -0.636 18.288 19.000 -0.127 0.000 0.814 73 A HN 0.502 nan 8.150 nan 0.000 0.444 74 R N -0.718 119.701 120.500 -0.134 0.000 2.055 74 R HA -0.112 4.218 4.340 -0.016 0.000 0.228 74 R C 2.137 178.393 176.300 -0.073 0.000 1.143 74 R CA 1.698 57.745 56.100 -0.090 0.000 0.945 74 R CB -0.294 29.949 30.300 -0.095 0.000 0.841 74 R HN 0.254 nan 8.270 nan 0.000 0.429 75 K N 0.225 120.566 120.400 -0.098 0.000 2.113 75 K HA -0.114 4.196 4.320 -0.016 0.000 0.208 75 K C 2.092 178.674 176.600 -0.030 0.000 1.047 75 K CA 1.574 57.821 56.287 -0.067 0.000 0.928 75 K CB -0.107 32.339 32.500 -0.090 0.000 0.716 75 K HN 0.160 nan 8.250 nan 0.000 0.446 76 M N 0.549 120.133 119.600 -0.026 0.000 2.126 76 M HA -0.136 4.335 4.480 -0.016 0.000 0.259 76 M C 0.755 177.070 176.300 0.026 0.000 1.073 76 M CA 1.359 56.680 55.300 0.035 0.000 1.103 76 M CB -0.760 31.898 32.600 0.097 0.000 1.284 76 M HN -0.171 nan 8.290 nan 0.000 0.420 77 K N 2.457 122.866 120.400 0.015 0.000 2.095 77 K HA 0.129 4.439 4.320 -0.016 0.000 0.258 77 K C -0.966 175.634 176.600 0.001 0.000 1.120 77 K CA 0.435 56.728 56.287 0.010 0.000 1.026 77 K CB -0.780 31.723 32.500 0.006 0.000 1.256 77 K HN 0.373 nan 8.250 nan 0.000 0.360 78 D N -1.125 119.280 120.400 0.007 0.000 2.769 78 D HA 0.068 4.698 4.640 -0.016 0.000 0.309 78 D C 0.779 177.088 176.300 0.014 0.000 1.315 78 D CA -0.233 53.770 54.000 0.005 0.000 0.780 78 D CB 0.594 41.393 40.800 -0.001 0.000 1.312 78 D HN 0.162 nan 8.370 nan 0.000 0.437 79 T N -2.386 112.177 114.554 0.014 0.000 3.039 79 T HA 0.118 4.458 4.350 -0.016 0.000 0.250 79 T C 1.036 175.753 174.700 0.029 0.000 1.052 79 T CA 0.851 62.964 62.100 0.021 0.000 1.125 79 T CB -0.325 68.553 68.868 0.016 0.000 0.908 79 T HN 0.294 nan 8.240 nan 0.000 0.473 80 D N 2.564 122.978 120.400 0.024 0.000 2.271 80 D HA -0.138 4.492 4.640 -0.016 0.000 0.207 80 D C 2.351 178.680 176.300 0.048 0.000 0.983 80 D CA 1.521 55.539 54.000 0.030 0.000 0.878 80 D CB -0.271 40.541 40.800 0.019 0.000 0.920 80 D HN 0.637 nan 8.370 nan 0.000 0.479 81 S N 0.366 116.097 115.700 0.050 0.000 2.380 81 S HA -0.338 4.122 4.470 -0.016 0.000 0.229 81 S C 1.890 176.551 174.600 0.102 0.000 1.043 81 S CA 1.394 59.638 58.200 0.073 0.000 1.038 81 S CB -0.454 62.784 63.200 0.063 0.000 0.872 81 S HN 0.341 nan 8.310 nan 0.000 0.456 82 E N 1.803 122.058 120.200 0.090 0.000 2.072 82 E HA -0.352 3.989 4.350 -0.016 0.000 0.218 82 E C 2.102 178.785 176.600 0.138 0.000 1.051 82 E CA 2.346 58.816 56.400 0.117 0.000 0.880 82 E CB -0.558 29.191 29.700 0.082 0.000 0.783 82 E HN 0.741 nan 8.360 nan 0.000 0.473 83 E N 0.463 120.718 120.200 0.092 0.000 2.047 83 E HA -0.176 4.164 4.350 -0.016 0.000 0.191 83 E C 2.019 178.683 176.600 0.106 0.000 0.987 83 E CA 1.991 58.438 56.400 0.078 0.000 0.799 83 E CB -0.171 29.556 29.700 0.047 0.000 0.752 83 E HN 0.407 nan 8.360 nan 0.000 0.449 84 E N 0.261 120.526 120.200 0.107 0.000 2.058 84 E HA -0.176 4.164 4.350 -0.016 0.000 0.194 84 E C 2.278 178.997 176.600 0.199 0.000 0.997 84 E CA 1.501 57.975 56.400 0.124 0.000 0.801 84 E CB -0.267 29.491 29.700 0.098 0.000 0.746 84 E HN 0.363 nan 8.360 nan 0.000 0.450 85 I N 0.792 121.506 120.570 0.240 0.000 2.264 85 I HA -0.304 3.857 4.170 -0.016 0.000 0.248 85 I C 2.737 179.157 176.117 0.505 0.000 1.111 85 I CA 1.134 62.662 61.300 0.379 0.000 1.382 85 I CB -0.215 37.977 38.000 0.320 0.000 1.060 85 I HN 0.058 nan 8.210 nan 0.000 0.418 86 R N 1.153 121.879 120.500 0.376 0.000 2.092 86 R HA -0.161 4.169 4.340 -0.016 0.000 0.231 86 R C 2.037 178.451 176.300 0.189 0.000 1.119 86 R CA 1.371 57.638 56.100 0.277 0.000 0.970 86 R CB -0.044 30.290 30.300 0.056 0.000 0.864 86 R HN 0.403 nan 8.270 nan 0.000 0.440 87 E N -0.079 120.214 120.200 0.155 0.000 2.204 87 E HA -0.154 4.187 4.350 -0.016 0.000 0.194 87 E C 1.825 178.494 176.600 0.115 0.000 0.989 87 E CA 0.964 57.424 56.400 0.101 0.000 0.824 87 E CB -0.030 29.718 29.700 0.079 0.000 0.756 87 E HN 0.451 nan 8.360 nan 0.000 0.477 88 A N 0.806 123.760 122.820 0.223 0.000 2.015 88 A HA -0.130 4.181 4.320 -0.016 0.000 0.219 88 A C 1.867 179.583 177.584 0.219 0.000 1.163 88 A CA 0.654 52.869 52.037 0.296 0.000 0.646 88 A CB -0.557 18.783 19.000 0.565 0.000 0.806 88 A HN 0.296 nan 8.150 nan 0.000 0.448 89 F N 0.644 120.496 119.950 -0.164 0.000 2.084 89 F HA -0.167 4.350 4.527 -0.017 0.000 0.296 89 F C 2.487 178.204 175.800 -0.139 0.000 1.111 89 F CA 1.763 59.463 58.000 -0.500 0.000 1.224 89 F CB -0.117 38.592 39.000 -0.484 0.000 0.991 89 F HN 0.107 nan 8.300 nan 0.000 0.471 90 R N -0.086 120.389 120.500 -0.041 0.000 2.133 90 R HA -0.202 4.128 4.340 -0.016 0.000 0.247 90 R C 1.986 178.179 176.300 -0.179 0.000 1.151 90 R CA 1.673 57.713 56.100 -0.101 0.000 0.971 90 R CB -1.104 29.179 30.300 -0.028 0.000 0.866 90 R HN 0.257 nan 8.270 nan 0.000 0.447 91 V N 0.621 120.404 119.914 -0.219 0.000 2.380 91 V HA -0.267 3.843 4.120 -0.016 0.000 0.251 91 V C 1.837 177.656 176.094 -0.457 0.000 1.063 91 V CA 1.863 63.949 62.300 -0.356 0.000 1.055 91 V CB -0.483 31.058 31.823 -0.469 0.000 0.657 91 V HN 0.155 nan 8.190 nan 0.000 0.455 92 F N -0.351 119.449 119.950 -0.250 0.000 2.104 92 F HA 0.110 4.627 4.527 -0.017 0.000 0.288 92 F C 1.419 177.024 175.800 -0.324 0.000 1.107 92 F CA 0.734 58.566 58.000 -0.279 0.000 1.208 92 F CB -0.427 38.375 39.000 -0.330 0.000 1.033 92 F HN 0.046 nan 8.300 nan 0.000 0.478 93 D N 1.441 121.642 120.400 -0.332 0.000 2.482 93 D HA -0.011 4.619 4.640 -0.016 0.000 0.244 93 D C 1.076 177.296 176.300 -0.134 0.000 1.242 93 D CA 0.204 54.024 54.000 -0.301 0.000 1.097 93 D CB 0.216 40.707 40.800 -0.515 0.000 1.109 93 D HN -0.006 nan 8.370 nan 0.000 0.510 94 K N 2.040 122.401 120.400 -0.065 0.000 2.097 94 K HA -0.125 4.185 4.320 -0.016 0.000 0.205 94 K C 1.123 177.722 176.600 -0.001 0.000 1.050 94 K CA 1.069 57.340 56.287 -0.026 0.000 0.938 94 K CB -0.110 32.405 32.500 0.024 0.000 0.718 94 K HN 0.506 nan 8.250 nan 0.000 0.442 95 D N -0.770 119.638 120.400 0.014 0.000 2.347 95 D HA 0.037 4.667 4.640 -0.016 0.000 0.213 95 D C 0.972 177.294 176.300 0.035 0.000 0.985 95 D CA 0.652 54.668 54.000 0.028 0.000 0.879 95 D CB -0.222 40.601 40.800 0.039 0.000 0.919 95 D HN 0.187 nan 8.370 nan 0.000 0.526 96 G N 1.677 110.496 108.800 0.032 0.000 2.249 96 G HA2 -0.369 3.582 3.960 -0.016 0.000 0.273 96 G HA3 -0.369 3.582 3.960 -0.016 0.000 0.273 96 G C 0.738 175.698 174.900 0.100 0.000 1.036 96 G CA 0.546 45.680 45.100 0.058 0.000 0.824 96 G HN 0.602 nan 8.290 nan 0.000 0.504 97 N N 0.166 118.947 118.700 0.135 0.000 2.398 97 N HA 0.272 5.003 4.740 -0.016 0.000 0.188 97 N C 1.667 177.382 175.510 0.342 0.000 1.122 97 N CA 0.922 54.086 53.050 0.190 0.000 0.866 97 N CB -0.164 38.422 38.487 0.165 0.000 0.970 97 N HN 1.595 nan 8.380 nan 0.000 0.462 98 G N -0.691 108.296 108.800 0.312 0.000 2.179 98 G HA2 -0.267 3.684 3.960 -0.016 0.000 0.260 98 G HA3 -0.267 3.684 3.960 -0.016 0.000 0.260 98 G C -0.710 174.238 174.900 0.079 0.000 0.977 98 G CA 0.462 45.715 45.100 0.253 0.000 0.641 98 G HN 0.434 nan 8.290 nan 0.000 0.533 99 Y N -0.718 119.751 120.300 0.281 0.000 2.421 99 Y HA 0.620 5.161 4.550 -0.015 0.000 0.339 99 Y C 0.412 176.368 175.900 0.094 0.000 0.996 99 Y CA -1.350 56.894 58.100 0.239 0.000 1.046 99 Y CB 1.444 39.985 38.460 0.135 0.000 1.226 99 Y HN 0.073 nan 8.280 nan 0.000 0.445 100 I N 3.837 124.499 120.570 0.154 0.000 2.269 100 I HA 0.175 4.335 4.170 -0.016 0.000 0.293 100 I C 0.334 176.496 176.117 0.075 0.000 1.106 100 I CA -0.271 61.022 61.300 -0.011 0.000 1.248 100 I CB 0.201 38.127 38.000 -0.123 0.000 1.444 100 I HN 0.661 nan 8.210 nan 0.000 0.497 101 S N 4.689 120.437 115.700 0.081 0.000 2.624 101 S HA 0.374 4.835 4.470 -0.016 0.000 0.263 101 S C 1.412 176.045 174.600 0.056 0.000 1.287 101 S CA -0.126 58.121 58.200 0.077 0.000 0.990 101 S CB 1.640 64.880 63.200 0.067 0.000 0.950 101 S HN 0.633 nan 8.310 nan 0.000 0.561 102 A N 1.559 124.409 122.820 0.049 0.000 1.883 102 A HA 0.088 4.399 4.320 -0.016 0.000 0.217 102 A C 2.439 180.052 177.584 0.050 0.000 1.186 102 A CA 2.077 54.139 52.037 0.042 0.000 0.624 102 A CB -1.805 17.215 19.000 0.033 0.000 0.822 102 A HN 1.364 nan 8.150 nan 0.000 0.444 103 A N -0.111 122.739 122.820 0.049 0.000 1.865 103 A HA -0.220 4.091 4.320 -0.016 0.000 0.217 103 A C 1.887 179.530 177.584 0.097 0.000 1.191 103 A CA 1.751 53.822 52.037 0.056 0.000 0.623 103 A CB -0.768 18.255 19.000 0.038 0.000 0.826 103 A HN 0.640 nan 8.150 nan 0.000 0.444 104 E N -0.479 119.782 120.200 0.101 0.000 2.086 104 E HA -0.249 4.091 4.350 -0.016 0.000 0.200 104 E C 2.007 178.701 176.600 0.156 0.000 1.012 104 E CA 1.385 57.866 56.400 0.135 0.000 0.812 104 E CB -0.379 29.371 29.700 0.084 0.000 0.743 104 E HN 0.632 nan 8.360 nan 0.000 0.453 105 L N 0.907 122.204 121.223 0.123 0.000 2.083 105 L HA -0.197 4.133 4.340 -0.016 0.000 0.209 105 L C 2.788 179.736 176.870 0.130 0.000 1.083 105 L CA 1.122 56.041 54.840 0.133 0.000 0.752 105 L CB -0.135 41.954 42.059 0.050 0.000 0.899 105 L HN 0.074 nan 8.230 nan 0.000 0.433 106 R N -0.943 119.623 120.500 0.110 0.000 2.070 106 R HA -0.276 4.055 4.340 -0.016 0.000 0.232 106 R C 2.333 178.721 176.300 0.146 0.000 1.138 106 R CA 2.036 58.196 56.100 0.099 0.000 0.936 106 R CB -0.810 29.533 30.300 0.072 0.000 0.839 106 R HN 0.518 nan 8.270 nan 0.000 0.429 107 H N -0.200 118.891 119.070 0.034 0.000 2.255 107 H HA -0.193 4.354 4.556 -0.015 0.000 0.290 107 H C 2.018 177.360 175.328 0.022 0.000 1.087 107 H CA 2.395 58.456 56.048 0.022 0.000 1.213 107 H CB -0.041 29.731 29.762 0.016 0.000 1.349 107 H HN 0.146 nan 8.280 nan 0.000 0.487 108 V N 1.034 120.962 119.914 0.023 0.000 2.282 108 V HA -0.361 3.749 4.120 -0.016 0.000 0.249 108 V C 2.734 178.836 176.094 0.014 0.000 1.057 108 V CA 2.008 64.265 62.300 -0.071 0.000 1.032 108 V CB -0.504 31.314 31.823 -0.007 0.000 0.645 108 V HN 0.503 nan 8.190 nan 0.000 0.447 109 M N 0.567 120.211 119.600 0.074 0.000 2.086 109 M HA -0.131 4.339 4.480 -0.016 0.000 0.261 109 M C 2.590 178.916 176.300 0.043 0.000 1.067 109 M CA 2.546 57.880 55.300 0.057 0.000 1.116 109 M CB -1.863 30.776 32.600 0.065 0.000 1.348 109 M HN 0.710 nan 8.290 nan 0.000 0.407 110 T N -0.975 113.618 114.554 0.065 0.000 2.788 110 T HA -0.126 4.215 4.350 -0.016 0.000 0.268 110 T C 1.597 176.327 174.700 0.050 0.000 1.044 110 T CA 1.678 63.812 62.100 0.056 0.000 1.139 110 T CB -0.430 68.479 68.868 0.069 0.000 0.867 110 T HN 0.207 nan 8.240 nan 0.000 0.454 111 N N 1.321 120.059 118.700 0.063 0.000 2.309 111 N HA 0.114 4.845 4.740 -0.016 0.000 0.182 111 N C 1.469 176.975 175.510 -0.007 0.000 1.018 111 N CA 0.651 53.721 53.050 0.032 0.000 0.876 111 N CB -0.455 38.031 38.487 -0.002 0.000 0.972 111 N HN 0.453 nan 8.380 nan 0.000 0.434 112 L N -0.575 120.638 121.223 -0.015 0.000 2.612 112 L HA 0.197 4.528 4.340 -0.016 0.000 0.230 112 L C 0.927 177.781 176.870 -0.026 0.000 1.140 112 L CA 0.001 54.819 54.840 -0.037 0.000 0.896 112 L CB -0.411 41.621 42.059 -0.045 0.000 1.065 112 L HN 0.187 nan 8.230 nan 0.000 0.447 113 G N 1.031 109.826 108.800 -0.009 0.000 2.160 113 G HA2 -0.313 3.638 3.960 -0.016 0.000 0.251 113 G HA3 -0.313 3.638 3.960 -0.016 0.000 0.251 113 G C 0.085 174.982 174.900 -0.004 0.000 1.008 113 G CA 0.243 45.340 45.100 -0.006 0.000 0.724 113 G HN 0.414 nan 8.290 nan 0.000 0.514 114 E N 0.332 120.533 120.200 0.002 0.000 2.376 114 E HA 0.549 4.890 4.350 -0.016 0.000 0.236 114 E C -0.016 176.593 176.600 0.015 0.000 0.962 114 E CA -0.706 55.697 56.400 0.005 0.000 0.768 114 E CB 0.213 29.915 29.700 0.003 0.000 1.236 114 E HN 0.307 nan 8.360 nan 0.000 0.431 115 K N 3.109 123.516 120.400 0.012 0.000 2.316 115 K HA 0.394 4.705 4.320 -0.016 0.000 0.289 115 K C -0.470 176.137 176.600 0.013 0.000 1.070 115 K CA 0.029 56.325 56.287 0.015 0.000 0.928 115 K CB 0.691 33.197 32.500 0.011 0.000 1.039 115 K HN 0.370 nan 8.250 nan 0.000 0.480 116 L N 1.431 122.664 121.223 0.016 0.000 2.319 116 L HA 0.461 4.791 4.340 -0.016 0.000 0.267 116 L C 0.275 177.153 176.870 0.013 0.000 1.011 116 L CA -1.098 53.750 54.840 0.013 0.000 0.818 116 L CB 2.100 44.169 42.059 0.016 0.000 1.316 116 L HN 0.557 nan 8.230 nan 0.000 0.432 117 T N -0.828 113.732 114.554 0.009 0.000 2.802 117 T HA -0.054 4.287 4.350 -0.016 0.000 0.305 117 T C 0.700 175.407 174.700 0.010 0.000 1.053 117 T CA -0.216 61.889 62.100 0.008 0.000 1.058 117 T CB 0.697 69.568 68.868 0.006 0.000 0.988 117 T HN 0.609 nan 8.240 nan 0.000 0.539 118 D N 0.117 120.522 120.400 0.009 0.000 2.309 118 D HA -0.094 4.537 4.640 -0.016 0.000 0.212 118 D C 1.840 178.146 176.300 0.010 0.000 0.968 118 D CA 0.697 54.703 54.000 0.011 0.000 0.882 118 D CB 0.162 40.968 40.800 0.009 0.000 0.918 118 D HN 0.484 nan 8.370 nan 0.000 0.503 119 E N 1.170 121.375 120.200 0.008 0.000 2.005 119 E HA -0.148 4.193 4.350 -0.016 0.000 0.191 119 E C 1.812 178.417 176.600 0.007 0.000 0.987 119 E CA 1.063 57.467 56.400 0.007 0.000 0.814 119 E CB -0.276 29.427 29.700 0.005 0.000 0.772 119 E HN 0.560 nan 8.360 nan 0.000 0.453 120 E N 0.289 120.493 120.200 0.007 0.000 2.333 120 E HA -0.140 4.201 4.350 -0.016 0.000 0.200 120 E C 2.109 178.714 176.600 0.008 0.000 1.010 120 E CA 1.207 57.610 56.400 0.006 0.000 0.841 120 E CB -0.209 29.494 29.700 0.006 0.000 0.757 120 E HN 0.084 nan 8.360 nan 0.000 0.508 121 V N 1.781 121.702 119.914 0.012 0.000 2.446 121 V HA -0.162 3.948 4.120 -0.016 0.000 0.244 121 V C 2.014 178.116 176.094 0.013 0.000 1.039 121 V CA 1.718 64.027 62.300 0.016 0.000 1.045 121 V CB -0.286 31.550 31.823 0.022 0.000 0.681 121 V HN 0.227 nan 8.190 nan 0.000 0.459 122 D N -0.351 120.057 120.400 0.013 0.000 2.264 122 D HA -0.159 4.471 4.640 -0.016 0.000 0.208 122 D C 2.130 178.435 176.300 0.009 0.000 0.966 122 D CA 1.022 55.029 54.000 0.013 0.000 0.864 122 D CB 0.296 41.103 40.800 0.013 0.000 0.933 122 D HN 0.564 nan 8.370 nan 0.000 0.499 123 E N 0.122 120.326 120.200 0.006 0.000 2.122 123 E HA -0.050 4.290 4.350 -0.016 0.000 0.190 123 E C 2.025 178.624 176.600 -0.002 0.000 0.977 123 E CA -0.025 56.376 56.400 0.002 0.000 0.820 123 E CB 0.032 29.732 29.700 0.001 0.000 0.770 123 E HN 0.124 nan 8.360 nan 0.000 0.462 124 M N 0.771 120.370 119.600 -0.002 0.000 2.623 124 M HA -0.102 4.368 4.480 -0.016 0.000 0.258 124 M C 1.171 177.461 176.300 -0.016 0.000 1.067 124 M CA 0.973 56.268 55.300 -0.008 0.000 1.068 124 M CB 0.118 32.717 32.600 -0.003 0.000 1.409 124 M HN 0.174 nan 8.290 nan 0.000 0.504 125 I N -1.386 119.180 120.570 -0.007 0.000 2.899 125 I HA -0.067 4.093 4.170 -0.016 0.000 0.257 125 I C 1.845 177.963 176.117 0.003 0.000 1.115 125 I CA 0.238 61.536 61.300 -0.003 0.000 1.451 125 I CB -0.309 37.699 38.000 0.012 0.000 1.251 125 I HN 0.064 nan 8.210 nan 0.000 0.456 126 R N 1.276 121.779 120.500 0.005 0.000 2.377 126 R HA -0.130 4.201 4.340 -0.016 0.000 0.207 126 R C 1.568 177.866 176.300 -0.004 0.000 1.075 126 R CA 0.454 56.557 56.100 0.005 0.000 1.035 126 R CB -0.302 30.001 30.300 0.006 0.000 0.857 126 R HN 0.426 nan 8.270 nan 0.000 0.475 127 E N 0.234 120.427 120.200 -0.011 0.000 2.511 127 E HA -0.049 4.292 4.350 -0.016 0.000 0.196 127 E C 0.486 177.068 176.600 -0.029 0.000 1.066 127 E CA 0.502 56.889 56.400 -0.021 0.000 0.871 127 E CB 0.355 30.039 29.700 -0.026 0.000 0.863 127 E HN 0.338 nan 8.360 nan 0.000 0.520 128 A N 0.601 123.409 122.820 -0.021 0.000 2.584 128 A HA 0.034 4.345 4.320 -0.016 0.000 0.220 128 A C -0.148 177.434 177.584 -0.003 0.000 1.182 128 A CA -0.385 51.637 52.037 -0.025 0.000 1.043 128 A CB 0.292 19.267 19.000 -0.041 0.000 1.164 128 A HN 0.113 nan 8.150 nan 0.000 0.506 129 D N 1.466 121.872 120.400 0.009 0.000 2.498 129 D HA 0.271 4.902 4.640 -0.016 0.000 0.229 129 D C 1.238 177.550 176.300 0.020 0.000 1.188 129 D CA -0.134 53.882 54.000 0.026 0.000 1.028 129 D CB -0.405 40.415 40.800 0.034 0.000 1.087 129 D HN 0.463 nan 8.370 nan 0.000 0.510 130 I N 1.323 121.901 120.570 0.014 0.000 2.113 130 I HA -0.325 3.835 4.170 -0.016 0.000 0.242 130 I C 1.244 177.372 176.117 0.018 0.000 1.064 130 I CA 1.567 62.871 61.300 0.008 0.000 1.320 130 I CB -0.209 37.791 38.000 -0.001 0.000 1.028 130 I HN 0.378 nan 8.210 nan 0.000 0.406 131 D N 0.591 121.011 120.400 0.033 0.000 2.561 131 D HA 0.188 4.818 4.640 -0.016 0.000 0.232 131 D C 1.284 177.608 176.300 0.041 0.000 1.198 131 D CA 0.188 54.211 54.000 0.038 0.000 0.826 131 D CB -0.290 40.541 40.800 0.051 0.000 0.992 131 D HN 0.337 nan 8.370 nan 0.000 0.490 132 G N 2.085 110.906 108.800 0.035 0.000 2.453 132 G HA2 -0.378 3.572 3.960 -0.016 0.000 0.313 132 G HA3 -0.378 3.572 3.960 -0.016 0.000 0.313 132 G C 0.581 175.504 174.900 0.039 0.000 0.948 132 G CA 0.853 45.972 45.100 0.032 0.000 0.846 132 G HN 0.644 nan 8.290 nan 0.000 0.512 133 D N -0.660 119.774 120.400 0.057 0.000 2.344 133 D HA 0.333 4.964 4.640 -0.016 0.000 0.242 133 D C 1.616 177.954 176.300 0.062 0.000 1.159 133 D CA 0.093 54.129 54.000 0.060 0.000 0.859 133 D CB -0.731 40.119 40.800 0.084 0.000 0.925 133 D HN 1.227 nan 8.370 nan 0.000 0.510 134 G N -0.109 108.723 108.800 0.053 0.000 2.296 134 G HA2 -0.321 3.629 3.960 -0.016 0.000 0.282 134 G HA3 -0.321 3.629 3.960 -0.016 0.000 0.282 134 G C -0.034 174.909 174.900 0.071 0.000 1.014 134 G CA 0.589 45.719 45.100 0.049 0.000 0.812 134 G HN 0.543 nan 8.290 nan 0.000 0.508 135 Q N -2.131 117.730 119.800 0.102 0.000 2.534 135 Q HA 0.571 4.902 4.340 -0.016 0.000 0.290 135 Q C -1.153 174.940 176.000 0.155 0.000 0.991 135 Q CA -0.958 54.935 55.803 0.149 0.000 0.783 135 Q CB 2.805 31.687 28.738 0.240 0.000 1.470 135 Q HN 0.191 nan 8.270 nan 0.000 0.406 136 V N 2.678 122.692 119.914 0.167 0.000 2.350 136 V HA 0.253 4.364 4.120 -0.016 0.000 0.285 136 V C 0.047 176.276 176.094 0.225 0.000 1.014 136 V CA -0.541 61.862 62.300 0.173 0.000 0.831 136 V CB 0.905 32.833 31.823 0.174 0.000 1.000 136 V HN 0.785 nan 8.190 nan 0.000 0.433 137 N N 3.214 121.952 118.700 0.064 0.000 2.381 137 N HA 0.150 4.881 4.740 -0.016 0.000 0.289 137 N C 0.956 176.342 175.510 -0.206 0.000 1.288 137 N CA -0.576 52.359 53.050 -0.191 0.000 0.960 137 N CB 0.820 39.102 38.487 -0.342 0.000 1.116 137 N HN 0.440 nan 8.380 nan 0.000 0.557 138 Y N -0.160 119.741 120.300 -0.664 0.000 2.206 138 Y HA -0.072 4.469 4.550 -0.016 0.000 0.292 138 Y C 2.556 178.284 175.900 -0.287 0.000 1.123 138 Y CA 1.526 59.121 58.100 -0.841 0.000 1.142 138 Y CB -0.486 37.500 38.460 -0.788 0.000 1.006 138 Y HN 0.773 nan 8.280 nan 0.000 0.518 139 E N 0.218 120.252 120.200 -0.276 0.000 2.097 139 E HA -0.291 4.049 4.350 -0.016 0.000 0.196 139 E C 1.809 178.289 176.600 -0.199 0.000 1.000 139 E CA 2.075 58.326 56.400 -0.250 0.000 0.804 139 E CB -0.138 29.496 29.700 -0.110 0.000 0.740 139 E HN 0.700 nan 8.360 nan 0.000 0.454 140 E N -0.668 119.464 120.200 -0.112 0.000 2.208 140 E HA -0.124 4.217 4.350 -0.016 0.000 0.193 140 E C 1.700 178.278 176.600 -0.037 0.000 0.988 140 E CA 0.693 57.059 56.400 -0.056 0.000 0.828 140 E CB -0.139 29.561 29.700 -0.000 0.000 0.763 140 E HN 0.326 nan 8.360 nan 0.000 0.478 141 F N 0.656 120.502 119.950 -0.173 0.000 2.163 141 F HA -0.143 4.375 4.527 -0.015 0.000 0.297 141 F C 1.956 177.654 175.800 -0.170 0.000 1.094 141 F CA 0.893 58.833 58.000 -0.099 0.000 1.290 141 F CB 0.030 39.062 39.000 0.053 0.000 1.017 141 F HN -0.208 nan 8.300 nan 0.000 0.483 142 V N 0.436 120.214 119.914 -0.226 0.000 2.548 142 V HA -0.260 3.851 4.120 -0.016 0.000 0.249 142 V C 2.134 178.080 176.094 -0.246 0.000 1.055 142 V CA 1.921 64.038 62.300 -0.305 0.000 1.065 142 V CB -0.694 30.832 31.823 -0.496 0.000 0.681 142 V HN 0.404 nan 8.190 nan 0.000 0.462 143 Q N -0.821 118.852 119.800 -0.213 0.000 2.230 143 Q HA -0.116 4.215 4.340 -0.016 0.000 0.202 143 Q C 2.169 178.073 176.000 -0.160 0.000 0.963 143 Q CA 1.494 57.204 55.803 -0.154 0.000 0.866 143 Q CB -0.119 28.548 28.738 -0.119 0.000 0.931 143 Q HN 0.655 nan 8.270 nan 0.000 0.452 144 M N -0.613 118.861 119.600 -0.210 0.000 2.447 144 M HA -0.028 4.442 4.480 -0.016 0.000 0.264 144 M C 1.640 177.788 176.300 -0.253 0.000 1.095 144 M CA 0.905 56.074 55.300 -0.219 0.000 1.125 144 M CB 0.329 32.784 32.600 -0.243 0.000 1.389 144 M HN 0.165 nan 8.290 nan 0.000 0.459 145 M N -0.257 119.162 119.600 -0.303 0.000 2.394 145 M HA 0.022 4.492 4.480 -0.016 0.000 0.266 145 M C 1.447 177.663 176.300 -0.140 0.000 1.098 145 M CA 1.349 56.504 55.300 -0.241 0.000 1.149 145 M CB -0.304 32.142 32.600 -0.257 0.000 1.369 145 M HN 0.365 nan 8.290 nan 0.000 0.450 146 T N -1.838 112.640 114.554 -0.126 0.000 3.251 146 T HA 0.562 4.902 4.350 -0.016 0.000 0.259 146 T C 0.472 175.126 174.700 -0.076 0.000 0.998 146 T CA -0.326 61.727 62.100 -0.079 0.000 0.905 146 T CB -0.267 68.562 68.868 -0.064 0.000 1.067 146 T HN 0.151 nan 8.240 nan 0.000 0.569 147 A N 0.000 122.763 122.820 -0.095 0.000 2.254 147 A HA 0.000 4.311 4.320 -0.016 0.000 0.244 147 A CA 0.000 51.989 52.037 -0.081 0.000 0.836 147 A CB 0.000 18.947 19.000 -0.089 0.000 0.831 147 A HN 0.000 nan 8.150 nan 0.000 0.486