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 3cit_1_B DATA FIRST_RESID 16 DATA SEQUENCE NAYRQSQSRA ARLRLLVDTG QELIQLPPEA XRKCVLQRAC AFVAXDHGLL DATA SEQUENCE LEWGAXNGVQ TTARHGSKER LSTLXXXADP LAIGPQWLER PGTHLPCVLL DATA SEQUENCE LPLRGADEGS FGTLVLANSV AISAPDGEDI ESLQLLATLL AAHLENNRLL DATA SEQUENCE EALV 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 16 N HA 0.000 nan 4.740 nan 0.000 0.220 16 N C 0.000 175.481 175.510 -0.048 0.000 1.280 16 N CA 0.000 53.014 53.050 -0.060 0.000 0.885 16 N CB 0.000 38.467 38.487 -0.033 0.000 1.341 17 A N 3.334 126.094 122.820 -0.100 0.000 1.969 17 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 17 A C 1.337 178.970 177.584 0.081 0.000 1.169 17 A CA 1.105 53.116 52.037 -0.043 0.000 0.635 17 A CB -0.592 18.356 19.000 -0.086 0.000 0.810 17 A HN 0.774 nan 8.150 nan 0.000 0.445 18 Y N -0.618 119.679 120.300 -0.004 0.000 2.200 18 Y HA -0.176 4.374 4.550 -0.000 0.000 0.290 18 Y C 2.853 178.750 175.900 -0.005 0.000 1.137 18 Y CA 0.753 58.851 58.100 -0.004 0.000 1.163 18 Y CB -0.080 38.377 38.460 -0.004 0.000 0.988 18 Y HN 0.199 nan 8.280 nan 0.000 0.518 19 R N 0.403 120.992 120.500 0.148 0.000 2.092 19 R HA -0.176 4.164 4.340 -0.000 0.000 0.231 19 R C 2.112 178.444 176.300 0.053 0.000 1.119 19 R CA 1.055 57.201 56.100 0.075 0.000 0.970 19 R CB -0.634 29.691 30.300 0.040 0.000 0.864 19 R HN 0.495 nan 8.270 nan 0.000 0.440 20 Q N 0.418 120.248 119.800 0.050 0.000 2.084 20 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 20 Q C 2.145 178.176 176.000 0.052 0.000 0.978 20 Q CA 1.909 57.735 55.803 0.039 0.000 0.844 20 Q CB -0.030 28.725 28.738 0.028 0.000 0.898 20 Q HN 0.191 nan 8.270 nan 0.000 0.426 21 S N -0.163 115.583 115.700 0.077 0.000 2.359 21 S HA -0.251 4.219 4.470 -0.000 0.000 0.224 21 S C 1.857 176.489 174.600 0.054 0.000 1.035 21 S CA 1.785 60.030 58.200 0.075 0.000 1.018 21 S CB -0.156 63.113 63.200 0.116 0.000 0.876 21 S HN 0.485 nan 8.310 nan 0.000 0.448 22 Q N 0.214 120.045 119.800 0.052 0.000 2.084 22 Q HA -0.045 4.295 4.340 -0.000 0.000 0.202 22 Q C 2.582 178.606 176.000 0.041 0.000 0.978 22 Q CA 1.781 57.604 55.803 0.034 0.000 0.844 22 Q CB -0.300 28.452 28.738 0.025 0.000 0.898 22 Q HN 0.514 nan 8.270 nan 0.000 0.426 23 S N 0.383 116.108 115.700 0.041 0.000 2.368 23 S HA -0.120 4.350 4.470 -0.000 0.000 0.225 23 S C 1.819 176.466 174.600 0.078 0.000 1.030 23 S CA 1.054 59.284 58.200 0.050 0.000 0.999 23 S CB -0.098 63.121 63.200 0.031 0.000 0.844 23 S HN 0.281 nan 8.310 nan 0.000 0.459 24 R N 1.124 121.659 120.500 0.058 0.000 2.081 24 R HA -0.018 4.322 4.340 -0.000 0.000 0.235 24 R C 2.567 178.899 176.300 0.053 0.000 1.131 24 R CA 1.326 57.457 56.100 0.052 0.000 0.960 24 R CB -0.494 29.828 30.300 0.037 0.000 0.856 24 R HN 0.394 nan 8.270 nan 0.000 0.436 25 A N 1.130 123.980 122.820 0.049 0.000 1.902 25 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 25 A C 2.361 179.982 177.584 0.063 0.000 1.181 25 A CA 1.661 53.724 52.037 0.042 0.000 0.623 25 A CB -0.684 18.335 19.000 0.031 0.000 0.818 25 A HN 0.403 nan 8.150 nan 0.000 0.443 26 A N -0.163 122.719 122.820 0.103 0.000 1.902 26 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 26 A C 2.255 179.979 177.584 0.233 0.000 1.181 26 A CA 1.498 53.645 52.037 0.182 0.000 0.623 26 A CB -0.458 18.668 19.000 0.210 0.000 0.818 26 A HN 0.556 nan 8.150 nan 0.000 0.443 27 R N -1.242 119.384 120.500 0.211 0.000 2.081 27 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 27 R C 2.123 178.381 176.300 -0.069 0.000 1.131 27 R CA 1.415 57.538 56.100 0.039 0.000 0.960 27 R CB -0.588 29.759 30.300 0.079 0.000 0.856 27 R HN 0.475 nan 8.270 nan 0.000 0.436 28 L N 1.210 122.425 121.223 -0.014 0.000 2.056 28 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 28 L C 2.219 179.064 176.870 -0.040 0.000 1.078 28 L CA 1.713 56.536 54.840 -0.030 0.000 0.749 28 L CB -0.278 41.776 42.059 -0.007 0.000 0.901 28 L HN -0.020 nan 8.230 nan 0.000 0.433 29 R N -0.385 120.104 120.500 -0.018 0.000 2.081 29 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 29 R C 2.204 178.474 176.300 -0.051 0.000 1.131 29 R CA 1.667 57.756 56.100 -0.018 0.000 0.960 29 R CB -1.552 28.755 30.300 0.011 0.000 0.856 29 R HN 0.408 nan 8.270 nan 0.000 0.436 30 L N 1.176 122.343 121.223 -0.093 0.000 1.990 30 L HA -0.184 4.156 4.340 -0.000 0.000 0.213 30 L C 2.187 178.952 176.870 -0.175 0.000 1.072 30 L CA 1.743 56.472 54.840 -0.185 0.000 0.755 30 L CB -0.598 41.163 42.059 -0.496 0.000 0.889 30 L HN 0.092 nan 8.230 nan 0.000 0.432 31 L N -1.093 120.027 121.223 -0.172 0.000 1.994 31 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 31 L C 2.610 179.427 176.870 -0.088 0.000 1.071 31 L CA 1.574 56.335 54.840 -0.132 0.000 0.745 31 L CB -0.886 41.105 42.059 -0.114 0.000 0.892 31 L HN 0.436 nan 8.230 nan 0.000 0.431 32 V N -3.023 116.850 119.914 -0.068 0.000 2.307 32 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 32 V C 1.966 178.032 176.094 -0.047 0.000 1.045 32 V CA 1.859 64.130 62.300 -0.048 0.000 1.024 32 V CB -0.703 31.099 31.823 -0.034 0.000 0.651 32 V HN 0.319 nan 8.190 nan 0.000 0.449 33 D N 0.872 121.242 120.400 -0.049 0.000 2.097 33 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 33 D C 2.381 178.650 176.300 -0.052 0.000 0.984 33 D CA 2.231 56.206 54.000 -0.042 0.000 0.826 33 D CB -0.623 40.157 40.800 -0.033 0.000 0.973 33 D HN 0.545 nan 8.370 nan 0.000 0.460 34 T N 0.049 114.562 114.554 -0.069 0.000 2.777 34 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 34 T C 2.019 176.668 174.700 -0.084 0.000 1.040 34 T CA 1.404 63.457 62.100 -0.078 0.000 1.141 34 T CB -0.651 68.159 68.868 -0.096 0.000 0.868 34 T HN 0.248 nan 8.240 nan 0.000 0.444 35 G N 1.978 110.729 108.800 -0.082 0.000 2.440 35 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 35 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 35 G C 1.555 176.412 174.900 -0.071 0.000 1.154 35 G CA 1.281 46.332 45.100 -0.082 0.000 0.767 35 G HN 0.650 nan 8.290 nan 0.000 0.552 36 Q N 0.270 120.038 119.800 -0.052 0.000 2.167 36 Q HA 0.081 4.421 4.340 -0.000 0.000 0.202 36 Q C 2.092 178.067 176.000 -0.042 0.000 0.970 36 Q CA 1.750 57.530 55.803 -0.039 0.000 0.855 36 Q CB -0.347 28.374 28.738 -0.028 0.000 0.911 36 Q HN 0.625 nan 8.270 nan 0.000 0.438 37 E N 0.674 120.844 120.200 -0.050 0.000 2.051 37 E HA -0.110 4.240 4.350 -0.000 0.000 0.189 37 E C 1.980 178.542 176.600 -0.063 0.000 0.979 37 E CA 0.651 57.023 56.400 -0.047 0.000 0.803 37 E CB -0.120 29.553 29.700 -0.044 0.000 0.761 37 E HN 0.471 nan 8.360 nan 0.000 0.451 38 L N 1.766 122.930 121.223 -0.097 0.000 2.013 38 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 38 L C 2.499 179.269 176.870 -0.167 0.000 1.073 38 L CA 1.802 56.551 54.840 -0.150 0.000 0.753 38 L CB -0.445 41.482 42.059 -0.219 0.000 0.890 38 L HN 0.389 nan 8.230 nan 0.000 0.432 39 I N -2.831 117.655 120.570 -0.140 0.000 3.176 39 I HA -0.124 4.046 4.170 -0.000 0.000 0.275 39 I C 1.196 177.315 176.117 0.003 0.000 1.298 39 I CA 0.659 61.929 61.300 -0.051 0.000 1.445 39 I CB -0.293 37.714 38.000 0.011 0.000 1.075 39 I HN 0.381 nan 8.210 nan 0.000 0.482 40 Q N 1.213 121.003 119.800 -0.017 0.000 2.194 40 Q HA 0.471 4.811 4.340 -0.000 0.000 0.214 40 Q C 0.033 176.031 176.000 -0.004 0.000 0.838 40 Q CA 0.108 55.909 55.803 -0.004 0.000 0.972 40 Q CB 1.480 30.213 28.738 -0.008 0.000 1.131 40 Q HN 0.505 nan 8.270 nan 0.000 0.498 41 L N 2.435 123.652 121.223 -0.009 0.000 2.334 41 L HA 0.473 4.813 4.340 -0.000 0.000 0.273 41 L C -2.105 174.770 176.870 0.008 0.000 1.013 41 L CA -2.014 52.823 54.840 -0.005 0.000 0.816 41 L CB 1.337 43.386 42.059 -0.016 0.000 1.278 41 L HN -0.115 nan 8.230 nan 0.000 0.431 42 P HA 0.185 nan 4.420 nan 0.000 0.272 42 P C -2.313 174.998 177.300 0.018 0.000 1.240 42 P CA -1.325 61.785 63.100 0.016 0.000 0.791 42 P CB 0.071 31.778 31.700 0.011 0.000 0.978 43 P HA -0.201 nan 4.420 nan 0.000 0.215 43 P C 1.576 178.888 177.300 0.020 0.000 1.157 43 P CA 1.546 64.662 63.100 0.027 0.000 0.874 43 P CB 0.035 31.750 31.700 0.025 0.000 0.790 44 E N -0.200 120.010 120.200 0.017 0.000 2.031 44 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 44 E C 1.007 177.615 176.600 0.013 0.000 0.994 44 E CA 0.594 57.004 56.400 0.016 0.000 0.800 44 E CB -0.455 29.255 29.700 0.015 0.000 0.752 44 E HN 0.086 nan 8.360 nan 0.000 0.447 48 K N 1.276 121.681 120.400 0.009 0.000 2.063 48 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 48 K C 1.441 178.039 176.600 -0.003 0.000 1.048 48 K CA 2.107 58.402 56.287 0.015 0.000 0.928 48 K CB -0.099 32.413 32.500 0.020 0.000 0.713 48 K HN 0.298 nan 8.250 nan 0.000 0.442 49 C N 0.128 119.420 119.300 -0.013 0.000 2.475 49 C HA 0.003 4.463 4.460 -0.000 0.000 0.279 49 C C 2.626 177.591 174.990 -0.041 0.000 1.322 49 C CA 0.199 59.201 59.018 -0.027 0.000 1.734 49 C CB -0.388 27.336 27.740 -0.027 0.000 2.005 49 C HN 0.322 nan 8.230 nan 0.000 0.495 50 V N 1.062 120.952 119.914 -0.041 0.000 2.343 50 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 50 V C 2.382 178.451 176.094 -0.041 0.000 1.051 50 V CA 1.855 64.126 62.300 -0.048 0.000 1.036 50 V CB -0.737 31.055 31.823 -0.051 0.000 0.654 50 V HN 0.494 nan 8.190 nan 0.000 0.451 51 L N 0.001 121.206 121.223 -0.030 0.000 2.017 51 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 51 L C 2.471 179.291 176.870 -0.083 0.000 1.073 51 L CA 1.972 56.797 54.840 -0.025 0.000 0.745 51 L CB -0.746 41.317 42.059 0.007 0.000 0.894 51 L HN 0.339 nan 8.230 nan 0.000 0.432 52 Q N -0.912 118.815 119.800 -0.121 0.000 2.084 52 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 52 Q C 2.357 178.255 176.000 -0.170 0.000 0.978 52 Q CA 1.820 57.474 55.803 -0.248 0.000 0.844 52 Q CB -0.161 28.478 28.738 -0.166 0.000 0.898 52 Q HN 0.507 nan 8.270 nan 0.000 0.426 53 R N 0.020 120.469 120.500 -0.085 0.000 2.092 53 R HA -0.076 4.264 4.340 -0.000 0.000 0.231 53 R C 2.284 178.588 176.300 0.006 0.000 1.119 53 R CA 1.005 57.082 56.100 -0.039 0.000 0.970 53 R CB -0.307 29.968 30.300 -0.042 0.000 0.864 53 R HN 0.198 nan 8.270 nan 0.000 0.440 54 A N 0.781 123.599 122.820 -0.003 0.000 1.858 54 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 54 A C 2.422 180.072 177.584 0.110 0.000 1.190 54 A CA 1.540 53.612 52.037 0.059 0.000 0.617 54 A CB -0.955 18.064 19.000 0.032 0.000 0.827 54 A HN 0.446 nan 8.150 nan 0.000 0.443 55 C N -1.016 118.297 119.300 0.021 0.000 2.413 55 C HA -0.016 4.444 4.460 -0.000 0.000 0.276 55 C C 3.338 178.346 174.990 0.030 0.000 1.236 55 C CA 0.968 59.995 59.018 0.016 0.000 1.735 55 C CB -1.412 26.258 27.740 -0.116 0.000 2.031 55 C HN 0.703 nan 8.230 nan 0.000 0.474 56 A N -0.447 122.371 122.820 -0.004 0.000 1.972 56 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 56 A C 1.916 179.549 177.584 0.082 0.000 1.169 56 A CA 1.565 53.617 52.037 0.025 0.000 0.635 56 A CB -0.808 18.197 19.000 0.008 0.000 0.810 56 A HN 0.575 nan 8.150 nan 0.000 0.446 57 F N 1.201 121.139 119.950 -0.020 0.000 2.171 57 F HA -0.141 4.386 4.527 -0.000 0.000 0.300 57 F C 1.765 177.566 175.800 0.002 0.000 1.090 57 F CA 2.006 60.000 58.000 -0.010 0.000 1.293 57 F CB 0.017 39.009 39.000 -0.013 0.000 1.013 57 F HN 0.112 nan 8.300 nan 0.000 0.486 58 V N -1.884 117.959 119.914 -0.118 0.000 3.444 58 V HA 0.652 4.772 4.120 -0.000 0.000 0.308 58 V C 0.910 176.965 176.094 -0.066 0.000 1.371 58 V CA -0.383 61.806 62.300 -0.184 0.000 1.141 58 V CB -1.461 30.349 31.823 -0.021 0.000 1.037 58 V HN 0.628 nan 8.190 nan 0.000 0.433 62 H N -0.487 118.688 119.070 0.175 0.000 2.928 62 H HA 0.874 5.430 4.556 -0.000 0.000 0.371 62 H C 0.106 175.549 175.328 0.191 0.000 1.186 62 H CA -0.228 55.903 56.048 0.137 0.000 1.134 62 H CB 2.464 32.254 29.762 0.046 0.000 1.824 62 H HN 0.266 nan 8.280 nan 0.000 0.554 63 G N 0.201 109.181 108.800 0.300 0.000 2.601 63 G HA2 0.552 4.512 3.960 -0.000 0.000 0.291 63 G HA3 0.552 4.512 3.960 -0.000 0.000 0.291 63 G C -2.072 172.921 174.900 0.155 0.000 1.456 63 G CA -0.812 44.409 45.100 0.203 0.000 0.804 63 G HN 0.483 nan 8.290 nan 0.000 0.499 64 L N -0.103 121.187 121.223 0.112 0.000 2.434 64 L HA 0.635 4.975 4.340 -0.000 0.000 0.260 64 L C -1.239 175.672 176.870 0.068 0.000 0.983 64 L CA -1.008 53.886 54.840 0.089 0.000 0.820 64 L CB 2.516 44.624 42.059 0.083 0.000 1.361 64 L HN 0.497 nan 8.230 nan 0.000 0.410 65 L N 3.434 124.690 121.223 0.055 0.000 2.305 65 L HA 0.622 4.962 4.340 -0.000 0.000 0.284 65 L C -1.166 175.727 176.870 0.039 0.000 1.013 65 L CA -0.022 54.836 54.840 0.029 0.000 0.819 65 L CB 1.184 43.252 42.059 0.015 0.000 1.227 65 L HN 0.396 nan 8.230 nan 0.000 0.417 66 L N 4.837 126.082 121.223 0.036 0.000 2.329 66 L HA 0.653 4.993 4.340 -0.000 0.000 0.279 66 L C -0.406 176.429 176.870 -0.058 0.000 1.014 66 L CA -0.597 54.298 54.840 0.093 0.000 0.814 66 L CB 1.879 44.092 42.059 0.256 0.000 1.257 66 L HN 0.593 nan 8.230 nan 0.000 0.424 67 E N 1.843 122.042 120.200 -0.003 0.000 2.340 67 E HA 0.563 4.913 4.350 -0.000 0.000 0.273 67 E C -1.788 174.854 176.600 0.070 0.000 0.891 67 E CA -0.716 55.578 56.400 -0.176 0.000 0.757 67 E CB 2.559 32.237 29.700 -0.037 0.000 1.231 67 E HN 0.491 nan 8.360 nan 0.000 0.439 68 W N -0.323 121.056 121.300 0.132 0.000 3.042 68 W HA 0.672 5.332 4.660 -0.000 0.000 0.342 68 W C 0.032 176.616 176.519 0.108 0.000 1.240 68 W CA -0.858 56.544 57.345 0.095 0.000 1.166 68 W CB 0.249 29.750 29.460 0.069 0.000 1.469 68 W HN 0.725 nan 8.180 nan 0.000 0.579 69 G N 0.381 109.401 108.800 0.366 0.000 2.401 69 G HA2 0.424 4.384 3.960 -0.000 0.000 0.283 69 G HA3 0.424 4.384 3.960 -0.000 0.000 0.283 69 G C -0.461 174.504 174.900 0.107 0.000 1.117 69 G CA 0.207 45.449 45.100 0.237 0.000 1.051 69 G HN 1.877 nan 8.290 nan 0.000 0.510 73 G N 1.058 109.928 108.800 0.116 0.000 2.339 73 G HA2 0.534 4.494 3.960 -0.000 0.000 0.287 73 G HA3 0.534 4.494 3.960 -0.000 0.000 0.287 73 G C -0.023 174.985 174.900 0.180 0.000 1.163 73 G CA 0.204 45.364 45.100 0.099 0.000 0.872 73 G HN 0.932 nan 8.290 nan 0.000 0.464 74 V N 3.783 123.791 119.914 0.156 0.000 2.488 74 V HA 0.212 4.332 4.120 -0.000 0.000 0.277 74 V C -0.016 176.188 176.094 0.183 0.000 1.046 74 V CA -0.320 62.133 62.300 0.254 0.000 0.986 74 V CB 1.026 32.960 31.823 0.185 0.000 0.989 74 V HN 0.647 nan 8.190 nan 0.000 0.475 75 Q N 2.321 122.236 119.800 0.193 0.000 2.337 75 Q HA 0.432 4.772 4.340 -0.000 0.000 0.266 75 Q C -0.462 175.605 176.000 0.112 0.000 1.023 75 Q CA -0.467 55.410 55.803 0.123 0.000 0.829 75 Q CB 2.309 31.107 28.738 0.100 0.000 1.306 75 Q HN 0.704 nan 8.270 nan 0.000 0.449 76 T N 1.828 116.433 114.554 0.085 0.000 2.728 76 T HA 0.217 4.567 4.350 -0.000 0.000 0.296 76 T C 1.055 175.790 174.700 0.057 0.000 0.940 76 T CA -0.125 62.019 62.100 0.073 0.000 1.013 76 T CB 0.415 69.322 68.868 0.065 0.000 0.912 76 T HN 0.666 nan 8.240 nan 0.000 0.484 77 T N -0.285 114.300 114.554 0.051 0.000 3.023 77 T HA 0.626 4.976 4.350 -0.000 0.000 0.253 77 T C 0.419 175.141 174.700 0.038 0.000 1.038 77 T CA -0.137 61.988 62.100 0.041 0.000 0.962 77 T CB 0.384 69.274 68.868 0.037 0.000 1.018 77 T HN 0.669 nan 8.240 nan 0.000 0.521 78 A N 0.725 123.571 122.820 0.043 0.000 2.604 78 A HA 0.821 5.141 4.320 -0.000 0.000 0.295 78 A C -1.149 176.473 177.584 0.062 0.000 1.067 78 A CA -1.155 50.910 52.037 0.047 0.000 0.683 78 A CB 1.629 20.653 19.000 0.040 0.000 1.281 78 A HN 0.387 nan 8.150 nan 0.000 0.407 79 R N 0.528 121.071 120.500 0.073 0.000 2.651 79 R HA 0.628 4.968 4.340 -0.000 0.000 0.278 79 R C -1.868 174.510 176.300 0.129 0.000 1.010 79 R CA -0.524 55.630 56.100 0.089 0.000 0.896 79 R CB 1.683 32.020 30.300 0.062 0.000 1.211 79 R HN 1.041 nan 8.270 nan 0.000 0.456 80 H N 2.058 121.143 119.070 0.026 0.000 2.689 80 H HA 0.608 5.164 4.556 -0.000 0.000 0.346 80 H C -0.160 175.145 175.328 -0.038 0.000 1.037 80 H CA 0.808 56.853 56.048 -0.004 0.000 1.234 80 H CB 1.859 31.622 29.762 0.002 0.000 1.572 80 H HN 1.017 nan 8.280 nan 0.000 0.524 81 G N 1.996 110.425 108.800 -0.619 0.000 2.728 81 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.294 81 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.294 81 G C -0.391 174.379 174.900 -0.216 0.000 1.342 81 G CA -0.407 44.325 45.100 -0.614 0.000 0.866 81 G HN 1.037 nan 8.290 nan 0.000 0.534 82 S N -0.329 115.299 115.700 -0.120 0.000 2.629 82 S HA 0.104 4.574 4.470 -0.000 0.000 0.302 82 S C 1.667 176.319 174.600 0.088 0.000 1.244 82 S CA 1.143 59.371 58.200 0.047 0.000 1.098 82 S CB 0.528 63.812 63.200 0.139 0.000 0.858 82 S HN 0.929 nan 8.310 nan 0.000 0.502 83 K N 3.717 124.134 120.400 0.029 0.000 2.147 83 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 83 K C 1.743 178.349 176.600 0.010 0.000 1.049 83 K CA 1.209 57.511 56.287 0.025 0.000 0.936 83 K CB -0.061 32.446 32.500 0.012 0.000 0.722 83 K HN 0.660 nan 8.250 nan 0.000 0.446 84 E N 0.824 121.020 120.200 -0.007 0.000 2.031 84 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 84 E C 2.122 178.682 176.600 -0.066 0.000 0.994 84 E CA 1.215 57.590 56.400 -0.041 0.000 0.800 84 E CB -0.057 29.606 29.700 -0.061 0.000 0.752 84 E HN 0.300 nan 8.360 nan 0.000 0.447 85 R N 0.133 120.596 120.500 -0.061 0.000 2.096 85 R HA -0.062 4.278 4.340 -0.000 0.000 0.235 85 R C 2.596 178.842 176.300 -0.090 0.000 1.127 85 R CA 0.812 56.842 56.100 -0.116 0.000 0.968 85 R CB -0.292 29.923 30.300 -0.142 0.000 0.861 85 R HN 0.168 nan 8.270 nan 0.000 0.440 86 L N 0.574 121.782 121.223 -0.025 0.000 2.291 86 L HA -0.125 4.215 4.340 -0.000 0.000 0.214 86 L C 2.501 179.368 176.870 -0.005 0.000 1.120 86 L CA 1.058 55.895 54.840 -0.004 0.000 0.799 86 L CB -0.295 41.801 42.059 0.060 0.000 0.925 86 L HN 0.283 nan 8.230 nan 0.000 0.446 87 S N -1.272 114.422 115.700 -0.010 0.000 2.402 87 S HA -0.181 4.289 4.470 -0.000 0.000 0.229 87 S C 2.083 176.676 174.600 -0.013 0.000 1.021 87 S CA 1.262 59.457 58.200 -0.008 0.000 0.974 87 S CB -0.858 62.335 63.200 -0.013 0.000 0.800 87 S HN 0.564 nan 8.310 nan 0.000 0.484 88 T N 0.860 115.401 114.554 -0.022 0.000 2.897 88 T HA 0.087 4.437 4.350 -0.000 0.000 0.271 88 T C 1.012 175.708 174.700 -0.005 0.000 1.084 88 T CA 0.525 62.624 62.100 -0.002 0.000 1.123 88 T CB -0.879 68.008 68.868 0.032 0.000 0.865 88 T HN 0.393 nan 8.240 nan 0.000 0.496 94 D N 4.209 124.473 120.400 -0.228 0.000 2.412 94 D HA 0.432 5.072 4.640 -0.000 0.000 0.224 94 D C -1.305 174.926 176.300 -0.115 0.000 1.093 94 D CA -1.763 52.128 54.000 -0.182 0.000 0.850 94 D CB 1.733 42.503 40.800 -0.050 0.000 1.046 94 D HN 0.244 nan 8.370 nan 0.000 0.507 95 P HA -0.017 nan 4.420 nan 0.000 0.233 95 P C 1.250 178.643 177.300 0.155 0.000 1.167 95 P CA 0.349 63.502 63.100 0.088 0.000 0.770 95 P CB 0.507 32.151 31.700 -0.093 0.000 0.837 96 L N -1.232 120.025 121.223 0.058 0.000 2.509 96 L HA 0.218 4.558 4.340 -0.000 0.000 0.222 96 L C 1.352 178.261 176.870 0.066 0.000 1.123 96 L CA -0.275 54.600 54.840 0.059 0.000 0.856 96 L CB -0.505 41.568 42.059 0.023 0.000 0.985 96 L HN -0.133 nan 8.230 nan 0.000 0.456 97 A N 1.003 123.869 122.820 0.076 0.000 2.425 97 A HA 0.335 4.655 4.320 -0.000 0.000 0.249 97 A C 0.955 178.583 177.584 0.073 0.000 1.084 97 A CA -0.052 52.027 52.037 0.069 0.000 0.781 97 A CB 0.224 19.268 19.000 0.073 0.000 1.019 97 A HN 0.413 nan 8.150 nan 0.000 0.490 98 I N -0.113 120.488 120.570 0.053 0.000 4.624 98 I HA 0.410 4.580 4.170 -0.000 0.000 0.327 98 I C 0.860 176.997 176.117 0.034 0.000 1.295 98 I CA 0.148 61.473 61.300 0.041 0.000 1.267 98 I CB 0.135 38.158 38.000 0.039 0.000 1.249 98 I HN 0.549 nan 8.210 nan 0.000 0.440 99 G N 2.778 111.601 108.800 0.039 0.000 2.462 99 G HA2 0.609 4.569 3.960 -0.000 0.000 0.319 99 G HA3 0.609 4.569 3.960 -0.000 0.000 0.319 99 G C -2.710 172.219 174.900 0.049 0.000 1.171 99 G CA -1.245 43.878 45.100 0.039 0.000 0.920 99 G HN 0.039 nan 8.290 nan 0.000 0.499 100 P HA 0.199 nan 4.420 nan 0.000 0.274 100 P C -0.935 176.421 177.300 0.094 0.000 1.237 100 P CA -0.153 62.992 63.100 0.076 0.000 0.793 100 P CB 1.439 33.185 31.700 0.077 0.000 0.977 101 Q N 1.079 120.952 119.800 0.121 0.000 2.284 101 Q HA 0.315 4.655 4.340 -0.000 0.000 0.269 101 Q C -1.937 174.192 176.000 0.215 0.000 1.026 101 Q CA -0.640 55.245 55.803 0.137 0.000 0.831 101 Q CB 2.102 30.889 28.738 0.082 0.000 1.322 101 Q HN 0.611 nan 8.270 nan 0.000 0.419 102 W N 7.369 128.680 121.300 0.017 0.000 2.376 102 W HA 0.523 5.183 4.660 -0.000 0.000 0.312 102 W C -1.960 174.566 176.519 0.012 0.000 1.060 102 W CA -0.685 56.670 57.345 0.016 0.000 1.221 102 W CB 0.767 30.236 29.460 0.014 0.000 1.281 102 W HN 0.574 nan 8.180 nan 0.000 0.456 103 L N 5.811 126.737 121.223 -0.495 0.000 2.313 103 L HA 0.353 4.693 4.340 -0.000 0.000 0.283 103 L C 0.108 176.609 176.870 -0.615 0.000 1.013 103 L CA -0.668 53.932 54.840 -0.400 0.000 0.816 103 L CB 1.945 43.849 42.059 -0.258 0.000 1.236 103 L HN 0.361 nan 8.230 nan 0.000 0.419 104 E N 3.229 123.221 120.200 -0.346 0.000 2.216 104 E HA 0.440 4.790 4.350 -0.000 0.000 0.279 104 E C -0.712 175.790 176.600 -0.163 0.000 0.997 104 E CA -0.682 55.573 56.400 -0.241 0.000 0.817 104 E CB 1.549 31.203 29.700 -0.075 0.000 1.096 104 E HN 0.430 nan 8.360 nan 0.000 0.393 105 R N 3.173 123.584 120.500 -0.148 0.000 2.639 105 R HA 0.264 4.604 4.340 -0.000 0.000 0.273 105 R C -2.616 173.630 176.300 -0.090 0.000 1.732 105 R CA -1.782 54.251 56.100 -0.112 0.000 1.586 105 R CB 0.807 31.033 30.300 -0.124 0.000 1.263 105 R HN 0.285 nan 8.270 nan 0.000 0.615 106 P HA 0.002 nan 4.420 nan 0.000 0.266 106 P C 0.882 178.140 177.300 -0.069 0.000 1.195 106 P CA 0.873 63.939 63.100 -0.057 0.000 0.768 106 P CB 0.828 32.505 31.700 -0.039 0.000 0.838 107 G N 1.137 109.891 108.800 -0.077 0.000 2.148 107 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.254 107 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.254 107 G C 0.366 175.175 174.900 -0.152 0.000 0.981 107 G CA 0.566 45.607 45.100 -0.098 0.000 0.670 107 G HN 0.846 nan 8.290 nan 0.000 0.528 108 T N -4.404 110.055 114.554 -0.158 0.000 2.922 108 T HA 0.639 4.989 4.350 -0.000 0.000 0.281 108 T C 1.137 175.686 174.700 -0.252 0.000 1.005 108 T CA 0.012 61.987 62.100 -0.208 0.000 0.982 108 T CB 1.199 69.998 68.868 -0.116 0.000 1.158 108 T HN 0.132 nan 8.240 nan 0.000 0.566 109 H N -0.235 118.793 119.070 -0.071 0.000 2.462 109 H HA 0.234 4.790 4.556 -0.000 0.000 0.292 109 H C 0.341 175.593 175.328 -0.126 0.000 1.049 109 H CA 0.834 56.831 56.048 -0.084 0.000 1.334 109 H CB 0.114 29.826 29.762 -0.085 0.000 1.404 109 H HN 0.294 nan 8.280 nan 0.000 0.544 110 L N 1.900 123.095 121.223 -0.048 0.000 2.495 110 L HA 0.205 4.545 4.340 -0.000 0.000 0.248 110 L C -1.851 174.950 176.870 -0.115 0.000 1.229 110 L CA -1.527 53.244 54.840 -0.115 0.000 0.942 110 L CB 2.103 44.065 42.059 -0.162 0.000 1.242 110 L HN -0.125 nan 8.230 nan 0.000 0.484 111 P HA -0.053 nan 4.420 nan 0.000 0.222 111 P C -0.005 177.192 177.300 -0.171 0.000 1.147 111 P CA 0.766 63.801 63.100 -0.108 0.000 0.790 111 P CB 0.167 31.830 31.700 -0.062 0.000 0.780 112 C N -0.853 118.319 119.300 -0.212 0.000 2.609 112 C HA 0.605 5.064 4.460 -0.000 0.000 0.313 112 C C -0.454 174.237 174.990 -0.498 0.000 1.175 112 C CA -0.575 58.165 59.018 -0.463 0.000 1.434 112 C CB 2.013 29.562 27.740 -0.319 0.000 2.005 112 C HN -0.124 nan 8.230 nan 0.000 0.471 113 V N 3.715 123.176 119.914 -0.755 0.000 2.733 113 V HA 0.547 4.667 4.120 -0.000 0.000 0.306 113 V C -0.943 174.917 176.094 -0.390 0.000 1.084 113 V CA -0.447 61.609 62.300 -0.406 0.000 0.905 113 V CB 1.831 33.511 31.823 -0.239 0.000 1.010 113 V HN 0.679 nan 8.190 nan 0.000 0.424 114 L N 5.857 127.070 121.223 -0.018 0.000 2.313 114 L HA 0.691 5.031 4.340 -0.000 0.000 0.283 114 L C -0.943 176.002 176.870 0.124 0.000 1.013 114 L CA 0.037 55.007 54.840 0.216 0.000 0.816 114 L CB 1.304 43.609 42.059 0.412 0.000 1.236 114 L HN 0.570 nan 8.230 nan 0.000 0.419 115 L N 6.512 127.803 121.223 0.113 0.000 2.322 115 L HA 0.520 4.860 4.340 -0.000 0.000 0.281 115 L C -0.928 175.993 176.870 0.084 0.000 1.014 115 L CA -0.574 54.316 54.840 0.083 0.000 0.815 115 L CB 1.548 43.647 42.059 0.065 0.000 1.247 115 L HN 0.537 nan 8.230 nan 0.000 0.421 116 L N 5.140 126.399 121.223 0.061 0.000 2.401 116 L HA 0.414 4.754 4.340 -0.000 0.000 0.263 116 L C -2.372 174.495 176.870 -0.005 0.000 1.004 116 L CA -1.745 53.117 54.840 0.035 0.000 0.881 116 L CB 1.627 43.705 42.059 0.032 0.000 1.219 116 L HN 0.295 nan 8.230 nan 0.000 0.441 117 P HA 0.076 nan 4.420 nan 0.000 0.266 117 P C -0.769 176.443 177.300 -0.146 0.000 1.195 117 P CA 0.177 63.249 63.100 -0.047 0.000 0.768 117 P CB 0.580 32.283 31.700 0.005 0.000 0.838 118 L N 4.291 125.317 121.223 -0.328 0.000 2.280 118 L HA 0.430 4.770 4.340 -0.000 0.000 0.287 118 L C 0.783 177.276 176.870 -0.629 0.000 1.023 118 L CA -0.378 54.148 54.840 -0.524 0.000 0.819 118 L CB 0.854 42.423 42.059 -0.816 0.000 1.212 118 L HN 0.251 nan 8.230 nan 0.000 0.420 119 R N 1.984 122.334 120.500 -0.251 0.000 2.393 119 R HA 0.689 5.029 4.340 -0.000 0.000 0.310 119 R C 0.234 176.661 176.300 0.211 0.000 0.968 119 R CA -0.371 55.713 56.100 -0.026 0.000 0.867 119 R CB 2.098 32.406 30.300 0.014 0.000 1.124 119 R HN 0.765 nan 8.270 nan 0.000 0.450 120 G N 0.204 109.230 108.800 0.377 0.000 3.291 120 G HA2 0.387 4.347 3.960 -0.000 0.000 0.173 120 G HA3 0.387 4.347 3.960 -0.000 0.000 0.173 120 G C 0.329 175.315 174.900 0.144 0.000 1.099 120 G CA 0.095 45.393 45.100 0.329 0.000 0.794 120 G HN 0.510 nan 8.290 nan 0.000 0.651 121 A N -0.768 122.087 122.820 0.058 0.000 2.067 121 A HA 0.199 4.519 4.320 -0.000 0.000 0.219 121 A C 0.720 178.332 177.584 0.047 0.000 1.158 121 A CA 1.362 53.415 52.037 0.026 0.000 0.661 121 A CB -0.365 18.622 19.000 -0.021 0.000 0.801 121 A HN 0.439 nan 8.150 nan 0.000 0.452 122 D N -0.943 119.504 120.400 0.078 0.000 2.384 122 D HA 0.308 4.948 4.640 -0.000 0.000 0.250 122 D C -0.074 176.282 176.300 0.095 0.000 1.029 122 D CA -0.637 53.411 54.000 0.080 0.000 0.990 122 D CB 0.459 41.313 40.800 0.090 0.000 1.175 122 D HN 0.373 nan 8.370 nan 0.000 0.532 123 E N -0.249 119.999 120.200 0.081 0.000 2.438 123 E HA 0.254 4.604 4.350 -0.000 0.000 0.261 123 E C 0.807 177.470 176.600 0.105 0.000 1.103 123 E CA 0.584 57.031 56.400 0.078 0.000 0.959 123 E CB 0.317 30.055 29.700 0.062 0.000 0.958 123 E HN 0.577 nan 8.360 nan 0.000 0.447 124 G N 2.052 110.908 108.800 0.094 0.000 2.527 124 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.268 124 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.268 124 G C -0.561 174.415 174.900 0.127 0.000 1.175 124 G CA 0.070 45.238 45.100 0.113 0.000 0.962 124 G HN 1.116 nan 8.290 nan 0.000 0.560 125 S N -0.833 114.978 115.700 0.186 0.000 2.595 125 S HA 0.719 5.189 4.470 -0.000 0.000 0.281 125 S C 0.094 174.796 174.600 0.169 0.000 1.117 125 S CA 0.217 58.475 58.200 0.097 0.000 0.873 125 S CB 1.927 65.155 63.200 0.048 0.000 1.108 125 S HN 1.881 nan 8.310 nan 0.000 0.477 126 F N -0.931 118.915 119.950 -0.173 0.000 2.678 126 F HA 0.773 5.300 4.527 -0.000 0.000 0.305 126 F C 0.579 175.518 175.800 -1.435 0.000 1.090 126 F CA -0.071 57.581 58.000 -0.580 0.000 1.272 126 F CB -0.009 38.802 39.000 -0.315 0.000 1.060 126 F HN 0.988 nan 8.300 nan 0.000 0.576 127 G N -0.763 107.066 108.800 -1.618 0.000 2.441 127 G HA2 0.451 4.411 3.960 -0.000 0.000 0.294 127 G HA3 0.451 4.411 3.960 -0.000 0.000 0.294 127 G C -1.776 172.679 174.900 -0.741 0.000 1.393 127 G CA -0.293 43.892 45.100 -1.525 0.000 0.796 127 G HN 0.162 nan 8.290 nan 0.000 0.494 128 T N -0.389 113.958 114.554 -0.346 0.000 3.097 128 T HA 0.539 4.889 4.350 -0.000 0.000 0.332 128 T C -1.107 173.568 174.700 -0.041 0.000 1.269 128 T CA -0.462 61.587 62.100 -0.086 0.000 1.076 128 T CB 1.157 70.104 68.868 0.132 0.000 1.209 128 T HN 0.539 nan 8.240 nan 0.000 0.474 129 L N 4.227 125.432 121.223 -0.031 0.000 2.305 129 L HA 0.648 4.988 4.340 -0.000 0.000 0.281 129 L C -0.485 176.413 176.870 0.046 0.000 1.085 129 L CA -0.682 54.163 54.840 0.008 0.000 0.813 129 L CB 1.419 43.481 42.059 0.004 0.000 1.157 129 L HN 0.410 nan 8.230 nan 0.000 0.436 130 V N 5.727 125.677 119.914 0.061 0.000 2.407 130 V HA 0.398 4.518 4.120 -0.000 0.000 0.291 130 V C -0.079 176.067 176.094 0.087 0.000 1.018 130 V CA -0.488 61.854 62.300 0.070 0.000 0.842 130 V CB 1.656 33.519 31.823 0.067 0.000 0.996 130 V HN 0.501 nan 8.190 nan 0.000 0.426 131 L N 4.491 125.773 121.223 0.099 0.000 2.296 131 L HA 0.948 5.288 4.340 -0.000 0.000 0.286 131 L C 0.143 177.077 176.870 0.108 0.000 1.023 131 L CA -0.431 54.485 54.840 0.127 0.000 0.812 131 L CB 1.687 43.839 42.059 0.156 0.000 1.223 131 L HN 0.725 nan 8.230 nan 0.000 0.421 132 A N 3.002 125.898 122.820 0.127 0.000 2.498 132 A HA 0.777 5.097 4.320 -0.000 0.000 0.298 132 A C -1.378 176.280 177.584 0.124 0.000 1.075 132 A CA -0.615 51.459 52.037 0.062 0.000 0.714 132 A CB 2.090 21.093 19.000 0.005 0.000 1.299 132 A HN 0.657 nan 8.150 nan 0.000 0.407 133 N N -0.766 117.967 118.700 0.055 0.000 2.225 133 N HA 0.429 5.169 4.740 -0.000 0.000 0.298 133 N C 0.743 176.276 175.510 0.038 0.000 1.076 133 N CA 0.236 53.354 53.050 0.114 0.000 0.792 133 N CB 2.099 40.664 38.487 0.129 0.000 1.498 133 N HN 0.562 nan 8.380 nan 0.000 0.474 134 S N 0.296 116.050 115.700 0.091 0.000 2.527 134 S HA 0.149 4.619 4.470 -0.000 0.000 0.222 134 S C 0.267 174.892 174.600 0.042 0.000 0.985 134 S CA 0.085 58.313 58.200 0.047 0.000 0.921 134 S CB -0.044 63.237 63.200 0.136 0.000 0.772 134 S HN 0.227 nan 8.310 nan 0.000 0.529 135 V N 1.485 121.431 119.914 0.053 0.000 2.735 135 V HA 0.752 4.872 4.120 -0.000 0.000 0.310 135 V C 0.331 176.456 176.094 0.051 0.000 1.061 135 V CA -1.135 61.192 62.300 0.045 0.000 0.913 135 V CB 1.356 33.212 31.823 0.055 0.000 1.005 135 V HN 0.455 nan 8.190 nan 0.000 0.428 136 A N 5.584 128.429 122.820 0.041 0.000 2.540 136 A HA 0.610 4.930 4.320 -0.000 0.000 0.239 136 A C -0.193 177.453 177.584 0.103 0.000 1.061 136 A CA 0.432 52.509 52.037 0.066 0.000 0.758 136 A CB -0.326 18.703 19.000 0.049 0.000 0.991 136 A HN 1.056 nan 8.150 nan 0.000 0.502 137 I N -0.934 119.742 120.570 0.176 0.000 3.195 137 I HA 0.631 4.801 4.170 -0.000 0.000 0.313 137 I C 0.012 176.262 176.117 0.221 0.000 1.237 137 I CA -0.889 60.515 61.300 0.173 0.000 0.963 137 I CB 1.747 39.851 38.000 0.174 0.000 1.278 137 I HN 0.485 nan 8.210 nan 0.000 0.460 138 S N 1.768 117.514 115.700 0.077 0.000 2.562 138 S HA 0.587 5.057 4.470 -0.000 0.000 0.281 138 S C 0.363 174.780 174.600 -0.305 0.000 1.333 138 S CA -0.018 58.154 58.200 -0.047 0.000 1.052 138 S CB 0.557 63.701 63.200 -0.093 0.000 0.884 138 S HN 0.990 nan 8.310 nan 0.000 0.506 139 A N 5.714 128.091 122.820 -0.738 0.000 2.531 139 A HA 0.426 4.746 4.320 -0.000 0.000 0.236 139 A C -2.164 174.942 177.584 -0.797 0.000 1.062 139 A CA -0.913 50.144 52.037 -1.632 0.000 0.760 139 A CB -0.763 17.287 19.000 -1.583 0.000 0.995 139 A HN 0.738 nan 8.150 nan 0.000 0.501 140 P HA 0.169 nan 4.420 nan 0.000 0.269 140 P C -0.508 176.639 177.300 -0.255 0.000 1.215 140 P CA -0.118 62.784 63.100 -0.329 0.000 0.780 140 P CB 0.437 32.021 31.700 -0.194 0.000 0.898 141 D N -0.025 120.279 120.400 -0.160 0.000 2.398 141 D HA 0.131 4.771 4.640 -0.000 0.000 0.247 141 D C 1.661 177.923 176.300 -0.064 0.000 1.227 141 D CA -0.384 53.548 54.000 -0.112 0.000 0.980 141 D CB -0.418 40.334 40.800 -0.080 0.000 1.106 141 D HN 0.366 nan 8.370 nan 0.000 0.493 142 G N -0.388 108.385 108.800 -0.046 0.000 2.442 142 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.219 142 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.219 142 G C 1.231 176.134 174.900 0.005 0.000 1.141 142 G CA 0.762 45.850 45.100 -0.020 0.000 0.763 142 G HN 0.545 nan 8.290 nan 0.000 0.554 143 E N 0.749 120.956 120.200 0.011 0.000 2.107 143 E HA 0.000 4.350 4.350 -0.000 0.000 0.191 143 E C 2.120 178.763 176.600 0.071 0.000 0.982 143 E CA 1.002 57.420 56.400 0.032 0.000 0.809 143 E CB -0.102 29.615 29.700 0.029 0.000 0.756 143 E HN 0.268 nan 8.360 nan 0.000 0.459 144 D N 0.190 120.651 120.400 0.102 0.000 2.117 144 D HA -0.088 4.552 4.640 -0.000 0.000 0.198 144 D C 1.895 178.311 176.300 0.194 0.000 0.982 144 D CA 0.745 54.886 54.000 0.235 0.000 0.828 144 D CB -0.128 40.782 40.800 0.185 0.000 0.967 144 D HN 0.181 nan 8.370 nan 0.000 0.464 145 I N 0.922 121.550 120.570 0.096 0.000 2.226 145 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 145 I C 2.446 178.593 176.117 0.049 0.000 1.100 145 I CA 1.064 62.408 61.300 0.072 0.000 1.374 145 I CB -0.187 37.837 38.000 0.039 0.000 1.057 145 I HN 0.031 nan 8.210 nan 0.000 0.413 146 E N 0.792 121.012 120.200 0.034 0.000 2.085 146 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 146 E C 2.251 178.849 176.600 -0.003 0.000 0.994 146 E CA 1.702 58.111 56.400 0.015 0.000 0.801 146 E CB 0.095 29.803 29.700 0.013 0.000 0.743 146 E HN 0.366 nan 8.360 nan 0.000 0.453 147 S N 0.560 116.254 115.700 -0.010 0.000 2.368 147 S HA -0.105 4.364 4.470 -0.000 0.000 0.225 147 S C 1.955 176.491 174.600 -0.108 0.000 1.030 147 S CA 0.852 59.007 58.200 -0.076 0.000 0.999 147 S CB -0.191 62.932 63.200 -0.127 0.000 0.844 147 S HN 0.265 nan 8.310 nan 0.000 0.459 148 L N 1.277 122.459 121.223 -0.068 0.000 2.083 148 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 148 L C 2.725 179.579 176.870 -0.027 0.000 1.083 148 L CA 1.182 55.992 54.840 -0.050 0.000 0.752 148 L CB -0.467 41.623 42.059 0.052 0.000 0.899 148 L HN 0.365 nan 8.230 nan 0.000 0.433 149 Q N -0.616 119.179 119.800 -0.008 0.000 2.084 149 Q HA -0.256 4.084 4.340 -0.000 0.000 0.202 149 Q C 2.228 178.217 176.000 -0.019 0.000 0.978 149 Q CA 1.436 57.234 55.803 -0.007 0.000 0.844 149 Q CB -0.252 28.489 28.738 0.005 0.000 0.898 149 Q HN 0.328 nan 8.270 nan 0.000 0.426 150 L N 0.713 121.919 121.223 -0.027 0.000 2.012 150 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 150 L C 2.101 178.949 176.870 -0.037 0.000 1.073 150 L CA 1.522 56.344 54.840 -0.030 0.000 0.748 150 L CB -0.742 41.294 42.059 -0.038 0.000 0.891 150 L HN 0.240 nan 8.230 nan 0.000 0.431 151 L N -0.065 121.122 121.223 -0.061 0.000 2.042 151 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 151 L C 2.496 179.339 176.870 -0.044 0.000 1.076 151 L CA 2.107 56.907 54.840 -0.066 0.000 0.749 151 L CB -1.178 40.820 42.059 -0.101 0.000 0.893 151 L HN 0.310 nan 8.230 nan 0.000 0.432 152 A N -1.231 121.566 122.820 -0.037 0.000 1.972 152 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 152 A C 2.373 179.945 177.584 -0.020 0.000 1.169 152 A CA 2.286 54.303 52.037 -0.034 0.000 0.635 152 A CB -1.327 17.651 19.000 -0.037 0.000 0.810 152 A HN 0.652 nan 8.150 nan 0.000 0.446 153 T N -2.134 112.416 114.554 -0.007 0.000 2.821 153 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 153 T C 1.761 176.489 174.700 0.047 0.000 1.046 153 T CA 1.463 63.574 62.100 0.018 0.000 1.139 153 T CB -0.417 68.461 68.868 0.017 0.000 0.871 153 T HN 0.203 nan 8.240 nan 0.000 0.454 154 L N 0.727 121.972 121.223 0.037 0.000 2.027 154 L HA 0.232 4.572 4.340 -0.000 0.000 0.206 154 L C 2.347 179.285 176.870 0.113 0.000 1.074 154 L CA 1.457 56.342 54.840 0.076 0.000 0.745 154 L CB -1.203 40.866 42.059 0.017 0.000 0.898 154 L HN 0.339 nan 8.230 nan 0.000 0.433 155 L N 0.169 121.415 121.223 0.039 0.000 1.989 155 L HA -0.157 4.183 4.340 -0.000 0.000 0.211 155 L C 2.533 179.479 176.870 0.128 0.000 1.071 155 L CA 2.299 57.167 54.840 0.047 0.000 0.749 155 L CB -1.244 40.812 42.059 -0.004 0.000 0.890 155 L HN 0.288 nan 8.230 nan 0.000 0.431 156 A N -0.388 122.499 122.820 0.112 0.000 1.917 156 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 156 A C 2.471 180.224 177.584 0.282 0.000 1.182 156 A CA 2.369 54.549 52.037 0.238 0.000 0.633 156 A CB -1.359 17.714 19.000 0.121 0.000 0.819 156 A HN 0.658 nan 8.150 nan 0.000 0.448 157 A N -1.433 121.492 122.820 0.176 0.000 1.902 157 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 157 A C 2.078 179.688 177.584 0.044 0.000 1.181 157 A CA 1.572 53.667 52.037 0.096 0.000 0.623 157 A CB -0.952 18.092 19.000 0.074 0.000 0.818 157 A HN 0.724 nan 8.150 nan 0.000 0.443 158 H N -0.518 118.569 119.070 0.030 0.000 2.389 158 H HA -0.013 4.543 4.556 -0.000 0.000 0.299 158 H C 2.097 177.429 175.328 0.008 0.000 1.081 158 H CA 1.525 57.580 56.048 0.011 0.000 1.345 158 H CB -0.103 29.664 29.762 0.009 0.000 1.393 158 H HN 0.397 nan 8.280 nan 0.000 0.520 159 L N 0.502 121.818 121.223 0.156 0.000 2.012 159 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 159 L C 2.653 179.491 176.870 -0.055 0.000 1.073 159 L CA 1.513 56.408 54.840 0.092 0.000 0.748 159 L CB -0.394 41.799 42.059 0.223 0.000 0.891 159 L HN 0.282 nan 8.230 nan 0.000 0.431 160 E N 0.231 120.354 120.200 -0.128 0.000 2.077 160 E HA -0.221 4.128 4.350 -0.000 0.000 0.193 160 E C 1.961 178.461 176.600 -0.166 0.000 0.989 160 E CA 1.359 57.594 56.400 -0.275 0.000 0.800 160 E CB 0.130 29.655 29.700 -0.290 0.000 0.746 160 E HN 0.393 nan 8.360 nan 0.000 0.452 161 N N 0.908 119.534 118.700 -0.124 0.000 2.166 161 N HA -0.129 4.611 4.740 -0.000 0.000 0.186 161 N C 1.424 176.876 175.510 -0.097 0.000 1.019 161 N CA 0.909 53.884 53.050 -0.125 0.000 0.856 161 N CB -0.436 37.942 38.487 -0.182 0.000 0.993 161 N HN 0.206 nan 8.380 nan 0.000 0.426 162 N N 0.853 119.510 118.700 -0.072 0.000 2.166 162 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 162 N C 1.743 177.220 175.510 -0.054 0.000 1.019 162 N CA 0.556 53.580 53.050 -0.043 0.000 0.856 162 N CB -0.108 38.374 38.487 -0.008 0.000 0.993 162 N HN 0.352 nan 8.380 nan 0.000 0.426 163 R N 0.837 121.289 120.500 -0.081 0.000 2.075 163 R HA 0.024 4.364 4.340 -0.000 0.000 0.232 163 R C 2.216 178.468 176.300 -0.081 0.000 1.126 163 R CA 0.731 56.777 56.100 -0.089 0.000 0.963 163 R CB -0.124 30.091 30.300 -0.141 0.000 0.858 163 R HN 0.152 nan 8.270 nan 0.000 0.435 164 L N 0.572 121.741 121.223 -0.091 0.000 2.056 164 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 164 L C 2.438 179.274 176.870 -0.056 0.000 1.078 164 L CA 0.989 55.784 54.840 -0.075 0.000 0.749 164 L CB -0.441 41.570 42.059 -0.081 0.000 0.901 164 L HN 0.245 nan 8.230 nan 0.000 0.433 165 L N -0.200 120.990 121.223 -0.055 0.000 1.990 165 L HA -0.272 4.067 4.340 -0.000 0.000 0.213 165 L C 2.585 179.435 176.870 -0.033 0.000 1.072 165 L CA 1.616 56.431 54.840 -0.042 0.000 0.755 165 L CB -0.517 41.518 42.059 -0.039 0.000 0.889 165 L HN 0.283 nan 8.230 nan 0.000 0.432 166 E N -0.257 119.923 120.200 -0.033 0.000 2.110 166 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 166 E C 2.245 178.830 176.600 -0.026 0.000 0.988 166 E CA 1.136 57.520 56.400 -0.026 0.000 0.804 166 E CB -0.199 29.486 29.700 -0.025 0.000 0.745 166 E HN 0.518 nan 8.360 nan 0.000 0.458 167 A N 0.776 123.577 122.820 -0.033 0.000 1.933 167 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 167 A C 2.106 179.675 177.584 -0.025 0.000 1.175 167 A CA 1.039 53.058 52.037 -0.030 0.000 0.628 167 A CB -0.454 18.524 19.000 -0.038 0.000 0.814 167 A HN 0.159 nan 8.150 nan 0.000 0.444 168 L N -0.630 120.577 121.223 -0.027 0.000 2.313 168 L HA -0.007 4.333 4.340 -0.000 0.000 0.214 168 L C 0.994 177.853 176.870 -0.018 0.000 1.119 168 L CA -0.086 54.740 54.840 -0.023 0.000 0.809 168 L CB -0.236 41.808 42.059 -0.025 0.000 0.933 168 L HN 0.162 nan 8.230 nan 0.000 0.449 169 V N 0.000 119.903 119.914 -0.018 0.000 2.409 169 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 169 V CA 0.000 62.292 62.300 -0.014 0.000 1.235 169 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 169 V HN 0.000 nan 8.190 nan 0.000 0.556