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 2xzm_1_O DATA FIRST_RESID 4 DATA SEQUENCE MQMKGKGKGI SGSALPFKRR SPKWLHMTPS TVVDLSVKLA KKGLTPSQIG DATA SEQUENCE VILRDQHGIP QVRFLTGQKI LRILKKNGCA PQLPEDLYFL IKKALSIRKH DATA SEQUENCE LEKNRKDKDS KYRLILVESR IHRLSRYYKL NQKLPPKWKY NAQTASALVQ 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.291 176.300 -0.015 0.000 1.140 4 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 4 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 5 Q N 1.621 121.410 119.800 -0.017 0.000 3.106 5 Q HA -0.184 4.156 4.340 0.000 0.000 0.048 5 Q C 0.141 176.133 176.000 -0.015 0.000 1.640 5 Q CA 1.545 57.336 55.803 -0.020 0.000 0.307 5 Q CB -0.368 28.353 28.738 -0.028 0.000 0.588 5 Q HN 0.651 nan 8.270 nan 0.000 0.322 6 M N 1.389 120.982 119.600 -0.011 0.000 2.169 6 M HA -0.319 4.161 4.480 0.000 0.000 0.196 6 M C -0.551 175.752 176.300 0.005 0.000 0.355 6 M CA 1.670 56.966 55.300 -0.007 0.000 0.396 6 M CB -1.175 31.409 32.600 -0.026 0.000 1.125 6 M HN 0.535 nan 8.290 nan 0.000 0.939 7 K N 0.143 120.549 120.400 0.009 0.000 2.832 7 K HA 0.369 4.689 4.320 0.000 0.000 0.243 7 K C 0.119 176.728 176.600 0.016 0.000 1.117 7 K CA -0.167 56.130 56.287 0.017 0.000 1.068 7 K CB 1.406 33.912 32.500 0.010 0.000 1.286 7 K HN 0.327 nan 8.250 nan 0.000 0.553 8 G N 2.278 111.091 108.800 0.022 0.000 2.770 8 G HA2 0.185 4.145 3.960 0.000 0.000 0.307 8 G HA3 0.185 4.145 3.960 0.000 0.000 0.307 8 G C 0.285 175.196 174.900 0.018 0.000 0.863 8 G CA 0.246 45.357 45.100 0.018 0.000 1.595 8 G HN 0.718 nan 8.290 nan 0.000 0.496 9 K N 0.283 120.691 120.400 0.014 0.000 1.058 9 K HA -0.072 4.248 4.320 0.000 0.000 0.123 9 K C 1.020 177.626 176.600 0.010 0.000 2.395 9 K CA 0.341 56.635 56.287 0.012 0.000 1.069 9 K CB -0.708 31.801 32.500 0.015 0.000 2.676 9 K HN 0.604 nan 8.250 nan 0.000 0.321 10 G N 2.292 111.098 108.800 0.011 0.000 2.367 10 G HA2 0.633 4.593 3.960 0.000 0.000 0.314 10 G HA3 0.633 4.593 3.960 0.000 0.000 0.314 10 G C -1.146 173.756 174.900 0.003 0.000 1.130 10 G CA -0.051 45.053 45.100 0.007 0.000 0.864 10 G HN 0.178 nan 8.290 nan 0.000 0.486 11 K N 1.119 121.519 120.400 -0.000 0.000 2.633 11 K HA 0.557 4.877 4.320 0.000 0.000 0.268 11 K C -0.556 176.042 176.600 -0.004 0.000 1.005 11 K CA -0.799 55.486 56.287 -0.003 0.000 0.976 11 K CB 0.766 33.264 32.500 -0.002 0.000 1.372 11 K HN 1.021 nan 8.250 nan 0.000 0.420 12 G N 1.621 110.417 108.800 -0.006 0.000 2.976 12 G HA2 0.705 4.665 3.960 0.000 0.000 0.276 12 G HA3 0.705 4.665 3.960 0.000 0.000 0.276 12 G C -1.639 173.256 174.900 -0.008 0.000 1.207 12 G CA -0.903 44.193 45.100 -0.007 0.000 0.803 12 G HN 0.370 nan 8.290 nan 0.000 0.572 13 I N 1.091 121.656 120.570 -0.008 0.000 2.493 13 I HA 0.437 4.607 4.170 0.000 0.000 0.279 13 I C 0.547 176.658 176.117 -0.011 0.000 1.045 13 I CA -0.256 61.039 61.300 -0.009 0.000 1.106 13 I CB 1.227 39.223 38.000 -0.007 0.000 1.216 13 I HN 0.330 nan 8.210 nan 0.000 0.459 14 S N 2.660 118.352 115.700 -0.014 0.000 2.602 14 S HA 0.762 5.232 4.470 0.000 0.000 0.257 14 S C 0.447 175.038 174.600 -0.015 0.000 1.250 14 S CA 0.186 58.376 58.200 -0.017 0.000 0.986 14 S CB 0.619 63.806 63.200 -0.021 0.000 1.040 14 S HN 0.778 nan 8.310 nan 0.000 0.562 15 G N -0.929 107.861 108.800 -0.017 0.000 2.714 15 G HA2 0.585 4.545 3.960 0.000 0.000 0.292 15 G HA3 0.585 4.545 3.960 0.000 0.000 0.292 15 G C -1.006 173.883 174.900 -0.018 0.000 1.308 15 G CA -0.279 44.812 45.100 -0.015 0.000 0.964 15 G HN 1.098 nan 8.290 nan 0.000 0.484 16 S N -1.933 113.756 115.700 -0.017 0.000 2.936 16 S HA 0.413 4.883 4.470 0.000 0.000 0.287 16 S C -0.779 173.808 174.600 -0.021 0.000 0.408 16 S CA 0.150 58.336 58.200 -0.022 0.000 0.561 16 S CB -1.090 62.094 63.200 -0.027 0.000 0.780 16 S HN 2.258 nan 8.310 nan 0.000 0.686 17 A N 5.723 128.531 122.820 -0.020 0.000 2.466 17 A HA 0.653 4.973 4.320 0.000 0.000 0.291 17 A C 0.018 177.586 177.584 -0.028 0.000 1.234 17 A CA -0.621 51.407 52.037 -0.015 0.000 0.752 17 A CB 0.517 19.519 19.000 0.002 0.000 1.153 17 A HN 0.923 nan 8.150 nan 0.000 0.458 18 L N 3.965 125.155 121.223 -0.055 0.000 2.640 18 L HA 0.120 4.460 4.340 0.000 0.000 0.280 18 L C -1.290 175.549 176.870 -0.053 0.000 1.229 18 L CA -0.907 53.867 54.840 -0.110 0.000 0.919 18 L CB -0.405 41.562 42.059 -0.154 0.000 1.168 18 L HN 0.538 nan 8.230 nan 0.000 0.496 19 P HA -0.079 nan 4.420 nan 0.000 0.269 19 P C 0.662 178.033 177.300 0.119 0.000 1.217 19 P CA -0.255 62.876 63.100 0.051 0.000 0.783 19 P CB 0.801 32.527 31.700 0.043 0.000 0.898 20 F N 2.128 122.111 119.950 0.056 0.000 2.008 20 F HA -0.178 4.349 4.527 0.000 0.000 0.297 20 F C 1.214 177.091 175.800 0.129 0.000 1.156 20 F CA 1.632 59.680 58.000 0.080 0.000 1.191 20 F CB -0.652 38.378 39.000 0.050 0.000 0.955 20 F HN 0.239 nan 8.300 nan 0.000 0.497 21 K N 1.807 122.478 120.400 0.451 0.000 2.323 21 K HA -0.163 4.157 4.320 0.000 0.000 0.262 21 K C 0.960 177.729 176.600 0.281 0.000 1.238 21 K CA 0.304 56.779 56.287 0.313 0.000 1.249 21 K CB 0.024 32.656 32.500 0.220 0.000 0.805 21 K HN 0.413 nan 8.250 nan 0.000 0.489 22 R N 2.144 122.711 120.500 0.113 0.000 2.285 22 R HA -0.098 4.242 4.340 0.000 0.000 0.213 22 R C 0.841 176.981 176.300 -0.268 0.000 1.068 22 R CA 0.726 56.727 56.100 -0.166 0.000 1.004 22 R CB -0.153 29.905 30.300 -0.403 0.000 0.873 22 R HN 0.578 nan 8.270 nan 0.000 0.467 23 R N 0.109 120.599 120.500 -0.016 0.000 2.580 23 R HA 0.297 4.637 4.340 0.000 0.000 0.267 23 R C -0.375 175.971 176.300 0.076 0.000 1.125 23 R CA -0.567 55.519 56.100 -0.024 0.000 1.188 23 R CB 0.482 30.765 30.300 -0.028 0.000 1.155 23 R HN -0.272 nan 8.270 nan 0.000 0.586 24 S N 1.546 117.246 115.700 0.000 0.000 2.601 24 S HA 0.258 4.728 4.470 0.000 0.000 0.271 24 S C -2.001 172.479 174.600 -0.200 0.000 1.305 24 S CA -1.045 57.126 58.200 -0.047 0.000 1.022 24 S CB 0.765 63.923 63.200 -0.070 0.000 0.940 24 S HN 0.600 nan 8.310 nan 0.000 0.525 25 P HA 0.069 nan 4.420 nan 0.000 0.267 25 P C 0.217 177.071 177.300 -0.745 0.000 1.201 25 P CA -0.118 62.517 63.100 -0.775 0.000 0.775 25 P CB 0.744 31.568 31.700 -1.459 0.000 0.854 26 K N 1.388 121.414 120.400 -0.623 0.000 1.964 26 K HA -0.157 4.163 4.320 0.000 0.000 0.218 26 K C 2.062 178.423 176.600 -0.400 0.000 1.043 26 K CA 2.134 58.220 56.287 -0.335 0.000 0.966 26 K CB -0.913 31.524 32.500 -0.105 0.000 0.739 26 K HN 0.614 nan 8.250 nan 0.000 0.443 27 W N 2.204 123.440 121.300 -0.107 0.000 2.240 27 W HA -0.237 4.423 4.660 0.000 0.000 0.297 27 W C 0.497 176.787 176.519 -0.381 0.000 1.239 27 W CA 0.133 57.382 57.345 -0.160 0.000 1.245 27 W CB -0.993 28.425 29.460 -0.071 0.000 1.129 27 W HN 0.047 nan 8.180 nan 0.000 0.543 28 L N 2.689 123.591 121.223 -0.534 0.000 2.312 28 L HA 0.388 4.728 4.340 0.000 0.000 0.281 28 L C -0.518 176.029 176.870 -0.539 0.000 1.070 28 L CA -1.350 53.274 54.840 -0.359 0.000 0.805 28 L CB 0.467 42.398 42.059 -0.213 0.000 1.174 28 L HN 0.110 nan 8.230 nan 0.000 0.434 29 H N 7.080 126.175 119.070 0.042 0.000 2.823 29 H HA 0.553 5.109 4.556 0.000 0.000 0.332 29 H C -0.984 174.358 175.328 0.024 0.000 0.980 29 H CA -0.499 55.562 56.048 0.021 0.000 1.286 29 H CB 1.564 31.344 29.762 0.029 0.000 1.541 29 H HN 0.650 nan 8.280 nan 0.000 0.521 30 M N 2.544 122.206 119.600 0.102 0.000 2.559 30 M HA 0.029 4.509 4.480 0.000 0.000 0.159 30 M C -0.647 175.678 176.300 0.042 0.000 0.946 30 M CA -0.261 55.078 55.300 0.065 0.000 0.832 30 M CB 1.505 34.135 32.600 0.051 0.000 2.994 30 M HN 0.435 nan 8.290 nan 0.000 0.374 31 T N 3.574 118.150 114.554 0.037 0.000 2.923 31 T HA -0.031 4.319 4.350 0.000 0.000 0.309 31 T C -1.316 173.395 174.700 0.019 0.000 1.059 31 T CA -0.402 61.712 62.100 0.024 0.000 1.133 31 T CB 0.003 68.880 68.868 0.017 0.000 1.053 31 T HN 0.427 nan 8.240 nan 0.000 0.530 32 P HA -0.276 nan 4.420 nan 0.000 0.219 32 P C 1.779 179.088 177.300 0.015 0.000 1.161 32 P CA 2.078 65.186 63.100 0.014 0.000 0.909 32 P CB -0.274 31.432 31.700 0.009 0.000 0.793 33 S N -0.539 115.168 115.700 0.011 0.000 2.380 33 S HA -0.227 4.243 4.470 0.000 0.000 0.229 33 S C 1.984 176.589 174.600 0.009 0.000 1.043 33 S CA 2.409 60.614 58.200 0.008 0.000 1.038 33 S CB -2.266 60.937 63.200 0.005 0.000 0.872 33 S HN 0.263 nan 8.310 nan 0.000 0.456 34 T N 2.465 117.026 114.554 0.012 0.000 2.665 34 T HA -0.103 4.247 4.350 0.000 0.000 0.268 34 T C 1.939 176.645 174.700 0.010 0.000 1.035 34 T CA 1.622 63.727 62.100 0.010 0.000 1.151 34 T CB -0.849 68.029 68.868 0.016 0.000 0.862 34 T HN 0.323 nan 8.240 nan 0.000 0.438 35 V N 1.282 121.208 119.914 0.020 0.000 2.307 35 V HA -0.137 3.983 4.120 0.000 0.000 0.245 35 V C 2.758 178.867 176.094 0.026 0.000 1.045 35 V CA 1.195 63.512 62.300 0.030 0.000 1.024 35 V CB -0.839 31.007 31.823 0.039 0.000 0.651 35 V HN 0.324 nan 8.190 nan 0.000 0.449 36 V N 0.243 120.169 119.914 0.019 0.000 2.527 36 V HA -0.323 3.797 4.120 0.000 0.000 0.255 36 V C 2.243 178.343 176.094 0.011 0.000 1.081 36 V CA 2.207 64.516 62.300 0.015 0.000 1.092 36 V CB -0.727 31.102 31.823 0.010 0.000 0.673 36 V HN 0.614 nan 8.190 nan 0.000 0.470 37 D N -0.214 120.191 120.400 0.008 0.000 2.085 37 D HA -0.070 4.570 4.640 0.000 0.000 0.199 37 D C 2.238 178.543 176.300 0.008 0.000 0.981 37 D CA 1.150 55.153 54.000 0.004 0.000 0.834 37 D CB -0.011 40.788 40.800 -0.002 0.000 0.992 37 D HN 0.339 nan 8.370 nan 0.000 0.457 38 L N 1.314 122.543 121.223 0.010 0.000 1.990 38 L HA -0.259 4.081 4.340 0.000 0.000 0.213 38 L C 2.819 179.712 176.870 0.038 0.000 1.072 38 L CA 1.658 56.512 54.840 0.023 0.000 0.755 38 L CB -0.529 41.551 42.059 0.035 0.000 0.889 38 L HN 0.102 nan 8.230 nan 0.000 0.432 39 S N -0.616 115.107 115.700 0.037 0.000 2.359 39 S HA -0.201 4.269 4.470 0.000 0.000 0.222 39 S C 1.831 176.442 174.600 0.018 0.000 1.038 39 S CA 1.695 59.915 58.200 0.032 0.000 1.051 39 S CB -1.139 62.077 63.200 0.027 0.000 0.944 39 S HN 0.214 nan 8.310 nan 0.000 0.433 40 V N 2.351 122.272 119.914 0.011 0.000 2.515 40 V HA -0.106 4.014 4.120 0.000 0.000 0.250 40 V C 2.686 178.781 176.094 0.002 0.000 1.058 40 V CA 1.852 64.153 62.300 0.002 0.000 1.064 40 V CB -0.902 30.920 31.823 -0.002 0.000 0.675 40 V HN 0.446 nan 8.190 nan 0.000 0.461 41 K N 0.187 120.591 120.400 0.007 0.000 1.985 41 K HA -0.113 4.207 4.320 0.000 0.000 0.210 41 K C 2.189 178.795 176.600 0.010 0.000 1.047 41 K CA 1.578 57.869 56.287 0.007 0.000 0.932 41 K CB -0.435 32.070 32.500 0.009 0.000 0.716 41 K HN 0.318 nan 8.250 nan 0.000 0.439 42 L N 0.643 121.879 121.223 0.022 0.000 2.013 42 L HA -0.275 4.065 4.340 0.000 0.000 0.212 42 L C 2.613 179.488 176.870 0.009 0.000 1.073 42 L CA 1.407 56.263 54.840 0.026 0.000 0.753 42 L CB -0.650 41.435 42.059 0.042 0.000 0.890 42 L HN 0.283 nan 8.230 nan 0.000 0.432 43 A N -0.075 122.746 122.820 0.003 0.000 1.883 43 A HA -0.245 4.075 4.320 0.000 0.000 0.217 43 A C 2.314 179.886 177.584 -0.020 0.000 1.186 43 A CA 1.868 53.898 52.037 -0.012 0.000 0.624 43 A CB -0.435 18.556 19.000 -0.014 0.000 0.822 43 A HN 0.328 nan 8.150 nan 0.000 0.444 44 K N -0.232 120.159 120.400 -0.015 0.000 2.074 44 K HA -0.193 4.127 4.320 0.000 0.000 0.209 44 K C 1.931 178.520 176.600 -0.018 0.000 1.048 44 K CA 1.759 58.036 56.287 -0.018 0.000 0.926 44 K CB -0.222 32.271 32.500 -0.012 0.000 0.713 44 K HN 0.402 nan 8.250 nan 0.000 0.444 45 K N -0.417 119.977 120.400 -0.010 0.000 2.442 45 K HA -0.112 4.208 4.320 0.000 0.000 0.200 45 K C 0.495 177.085 176.600 -0.017 0.000 1.045 45 K CA 0.874 57.156 56.287 -0.008 0.000 0.937 45 K CB -0.014 32.487 32.500 0.001 0.000 0.757 45 K HN 0.460 nan 8.250 nan 0.000 0.474 46 G N 1.013 109.796 108.800 -0.028 0.000 2.919 46 G HA2 -0.148 3.812 3.960 0.000 0.000 0.225 46 G HA3 -0.148 3.812 3.960 0.000 0.000 0.225 46 G C -0.603 174.268 174.900 -0.048 0.000 1.117 46 G CA -0.644 44.428 45.100 -0.046 0.000 1.033 46 G HN 0.066 nan 8.290 nan 0.000 0.532 47 L N 0.251 121.448 121.223 -0.044 0.000 2.341 47 L HA 0.686 5.026 4.340 0.000 0.000 0.267 47 L C 0.701 177.545 176.870 -0.043 0.000 1.009 47 L CA -1.104 53.717 54.840 -0.031 0.000 0.819 47 L CB 2.177 44.232 42.059 -0.007 0.000 1.323 47 L HN 0.236 nan 8.230 nan 0.000 0.425 48 T N 1.491 116.033 114.554 -0.020 0.000 2.869 48 T HA 0.150 4.500 4.350 0.000 0.000 0.295 48 T C -1.683 173.025 174.700 0.013 0.000 0.987 48 T CA -1.178 60.917 62.100 -0.008 0.000 1.109 48 T CB 1.257 70.170 68.868 0.076 0.000 0.932 48 T HN 0.466 nan 8.240 nan 0.000 0.518 49 P HA -0.095 nan 4.420 nan 0.000 0.219 49 P C 1.421 178.741 177.300 0.032 0.000 1.146 49 P CA 0.883 63.993 63.100 0.016 0.000 0.808 49 P CB 0.097 31.806 31.700 0.014 0.000 0.779 50 S N 0.411 116.144 115.700 0.054 0.000 2.356 50 S HA -0.187 4.283 4.470 0.000 0.000 0.223 50 S C 2.107 176.731 174.600 0.041 0.000 1.032 50 S CA 1.375 59.611 58.200 0.061 0.000 1.005 50 S CB -0.739 62.527 63.200 0.110 0.000 0.867 50 S HN 0.383 nan 8.310 nan 0.000 0.449 51 Q N 0.330 120.159 119.800 0.048 0.000 2.137 51 Q HA 0.136 4.476 4.340 0.000 0.000 0.198 51 Q C 2.160 178.169 176.000 0.014 0.000 0.960 51 Q CA 0.788 56.609 55.803 0.030 0.000 0.847 51 Q CB -0.319 28.445 28.738 0.043 0.000 0.915 51 Q HN 0.487 nan 8.270 nan 0.000 0.448 52 I N 1.042 121.621 120.570 0.017 0.000 2.163 52 I HA -0.244 3.926 4.170 0.000 0.000 0.243 52 I C 2.389 178.512 176.117 0.011 0.000 1.085 52 I CA 1.384 62.693 61.300 0.015 0.000 1.347 52 I CB -0.766 37.245 38.000 0.018 0.000 1.044 52 I HN 0.303 nan 8.210 nan 0.000 0.408 53 G N 0.516 109.324 108.800 0.012 0.000 2.450 53 G HA2 -0.193 3.767 3.960 0.000 0.000 0.220 53 G HA3 -0.193 3.767 3.960 0.000 0.000 0.220 53 G C 1.691 176.587 174.900 -0.007 0.000 1.130 53 G CA 0.997 46.102 45.100 0.008 0.000 0.760 53 G HN 0.278 nan 8.290 nan 0.000 0.557 54 V N 0.910 120.816 119.914 -0.012 0.000 2.343 54 V HA -0.139 3.981 4.120 0.000 0.000 0.247 54 V C 2.720 178.785 176.094 -0.047 0.000 1.051 54 V CA 1.367 63.652 62.300 -0.026 0.000 1.036 54 V CB -0.356 31.454 31.823 -0.022 0.000 0.654 54 V HN 0.394 nan 8.190 nan 0.000 0.451 55 I N -0.277 120.260 120.570 -0.055 0.000 2.142 55 I HA -0.240 3.930 4.170 0.000 0.000 0.240 55 I C 2.212 178.225 176.117 -0.173 0.000 1.078 55 I CA 1.665 62.896 61.300 -0.115 0.000 1.343 55 I CB -0.276 37.670 38.000 -0.089 0.000 1.046 55 I HN 0.244 nan 8.210 nan 0.000 0.405 56 L N 0.381 121.555 121.223 -0.082 0.000 2.551 56 L HA -0.202 4.138 4.340 0.000 0.000 0.230 56 L C 2.535 179.396 176.870 -0.014 0.000 1.163 56 L CA 0.806 55.632 54.840 -0.022 0.000 0.826 56 L CB -0.592 41.500 42.059 0.055 0.000 0.943 56 L HN 0.335 nan 8.230 nan 0.000 0.452 57 R N -0.363 120.114 120.500 -0.038 0.000 2.140 57 R HA -0.036 4.304 4.340 0.000 0.000 0.200 57 R C 1.421 177.700 176.300 -0.036 0.000 1.069 57 R CA 0.618 56.710 56.100 -0.014 0.000 1.088 57 R CB 0.172 30.463 30.300 -0.014 0.000 1.012 57 R HN 0.224 nan 8.270 nan 0.000 0.500 58 D N 0.787 121.145 120.400 -0.070 0.000 2.103 58 D HA -0.110 4.530 4.640 0.000 0.000 0.199 58 D C 1.883 178.120 176.300 -0.105 0.000 0.978 58 D CA 1.073 55.028 54.000 -0.075 0.000 0.829 58 D CB 0.263 41.018 40.800 -0.074 0.000 0.981 58 D HN 0.258 nan 8.370 nan 0.000 0.464 59 Q N 0.419 120.099 119.800 -0.200 0.000 1.909 59 Q HA -0.015 4.325 4.340 0.000 0.000 0.209 59 Q C 0.750 176.640 176.000 -0.183 0.000 0.974 59 Q CA 0.790 56.418 55.803 -0.292 0.000 0.851 59 Q CB -0.776 27.563 28.738 -0.665 0.000 0.904 59 Q HN 0.477 nan 8.270 nan 0.000 0.445 60 H N 1.053 120.138 119.070 0.026 0.000 2.923 60 H HA 0.282 4.838 4.556 0.000 0.000 0.251 60 H C 0.493 175.864 175.328 0.072 0.000 1.741 60 H CA -0.088 55.986 56.048 0.043 0.000 1.387 60 H CB -1.216 28.572 29.762 0.043 0.000 1.740 60 H HN 0.462 nan 8.280 nan 0.000 0.544 61 G N 3.246 112.134 108.800 0.146 0.000 1.925 61 G HA2 -0.214 3.746 3.960 0.000 0.000 0.247 61 G HA3 -0.214 3.746 3.960 0.000 0.000 0.247 61 G C 0.276 175.333 174.900 0.262 0.000 0.656 61 G CA 0.138 45.353 45.100 0.192 0.000 0.948 61 G HN 0.661 nan 8.290 nan 0.000 0.387 62 I N 2.527 123.194 120.570 0.162 0.000 2.557 62 I HA 0.196 4.366 4.170 0.000 0.000 0.277 62 I C -1.950 174.209 176.117 0.071 0.000 1.106 62 I CA -2.084 59.288 61.300 0.118 0.000 1.180 62 I CB 1.772 39.832 38.000 0.101 0.000 1.392 62 I HN 0.062 nan 8.210 nan 0.000 0.506 63 P HA 0.091 nan 4.420 nan 0.000 0.279 63 P C -0.529 176.729 177.300 -0.069 0.000 1.318 63 P CA -0.131 62.972 63.100 0.005 0.000 0.819 63 P CB 1.136 32.856 31.700 0.033 0.000 0.927 64 Q N 2.171 121.925 119.800 -0.076 0.000 2.286 64 Q HA -0.108 4.232 4.340 0.000 0.000 0.321 64 Q C 0.336 176.346 176.000 0.016 0.000 1.199 64 Q CA 0.170 55.913 55.803 -0.099 0.000 0.765 64 Q CB -1.566 26.958 28.738 -0.356 0.000 0.935 64 Q HN 0.242 nan 8.270 nan 0.000 0.321 65 V N 3.426 123.361 119.914 0.035 0.000 2.469 65 V HA -0.307 3.813 4.120 0.000 0.000 0.251 65 V C 2.200 178.349 176.094 0.091 0.000 1.064 65 V CA 2.494 64.830 62.300 0.059 0.000 1.066 65 V CB -0.496 31.354 31.823 0.046 0.000 0.667 65 V HN 0.724 nan 8.190 nan 0.000 0.461 66 R N -0.457 120.113 120.500 0.117 0.000 2.081 66 R HA -0.184 4.156 4.340 0.000 0.000 0.235 66 R C 2.206 178.643 176.300 0.228 0.000 1.131 66 R CA 1.875 58.069 56.100 0.157 0.000 0.960 66 R CB -0.349 30.058 30.300 0.179 0.000 0.856 66 R HN 0.382 nan 8.270 nan 0.000 0.436 67 F N 0.779 120.715 119.950 -0.023 0.000 2.216 67 F HA -0.107 4.420 4.527 0.000 0.000 0.300 67 F C 2.078 177.855 175.800 -0.037 0.000 1.085 67 F CA 0.933 58.912 58.000 -0.034 0.000 1.326 67 F CB -0.282 38.693 39.000 -0.042 0.000 1.027 67 F HN 0.100 nan 8.300 nan 0.000 0.497 68 L N -1.336 119.978 121.223 0.152 0.000 2.168 68 L HA -0.079 4.261 4.340 0.000 0.000 0.203 68 L C 2.094 178.983 176.870 0.032 0.000 1.078 68 L CA 1.246 56.124 54.840 0.062 0.000 0.780 68 L CB -0.481 41.608 42.059 0.050 0.000 0.939 68 L HN 0.038 nan 8.230 nan 0.000 0.451 69 T N -0.956 113.622 114.554 0.040 0.000 2.852 69 T HA 0.170 4.520 4.350 0.000 0.000 0.256 69 T C 1.233 175.938 174.700 0.008 0.000 1.038 69 T CA 0.755 62.869 62.100 0.022 0.000 1.141 69 T CB -0.182 68.703 68.868 0.027 0.000 0.869 69 T HN 0.533 nan 8.240 nan 0.000 0.439 70 G N 0.994 109.800 108.800 0.011 0.000 2.131 70 G HA2 -0.136 3.824 3.960 0.000 0.000 0.201 70 G HA3 -0.136 3.824 3.960 0.000 0.000 0.201 70 G C -0.295 174.607 174.900 0.003 0.000 1.000 70 G CA -0.474 44.619 45.100 -0.011 0.000 0.680 70 G HN 0.433 nan 8.290 nan 0.000 0.514 71 Q N -0.209 119.603 119.800 0.021 0.000 2.289 71 Q HA 0.363 4.703 4.340 0.000 0.000 0.270 71 Q C -0.355 175.667 176.000 0.036 0.000 1.038 71 Q CA -0.582 55.234 55.803 0.022 0.000 0.812 71 Q CB 1.823 30.571 28.738 0.017 0.000 1.300 71 Q HN 0.430 nan 8.270 nan 0.000 0.427 72 K N 2.731 123.151 120.400 0.034 0.000 2.205 72 K HA 0.316 4.636 4.320 0.000 0.000 0.279 72 K C 1.498 178.116 176.600 0.030 0.000 1.027 72 K CA -0.236 56.075 56.287 0.040 0.000 0.932 72 K CB 1.231 33.755 32.500 0.040 0.000 1.032 72 K HN 0.519 nan 8.250 nan 0.000 0.466 73 I N 2.109 122.698 120.570 0.031 0.000 2.094 73 I HA -0.424 3.746 4.170 0.000 0.000 0.236 73 I C 2.218 178.345 176.117 0.016 0.000 1.016 73 I CA 1.420 62.734 61.300 0.024 0.000 1.294 73 I CB -0.401 37.613 38.000 0.024 0.000 1.006 73 I HN 0.657 nan 8.210 nan 0.000 0.397 74 L N 0.851 122.084 121.223 0.017 0.000 2.089 74 L HA -0.259 4.081 4.340 0.000 0.000 0.213 74 L C 2.714 179.585 176.870 0.002 0.000 1.079 74 L CA 2.012 56.856 54.840 0.007 0.000 0.758 74 L CB -1.017 41.051 42.059 0.015 0.000 0.891 74 L HN 0.305 nan 8.230 nan 0.000 0.433 75 R N -0.667 119.838 120.500 0.009 0.000 2.070 75 R HA -0.148 4.192 4.340 0.000 0.000 0.233 75 R C 2.294 178.594 176.300 0.000 0.000 1.137 75 R CA 1.588 57.691 56.100 0.005 0.000 0.945 75 R CB -0.268 30.038 30.300 0.010 0.000 0.845 75 R HN 0.363 nan 8.270 nan 0.000 0.430 76 I N 1.115 121.688 120.570 0.005 0.000 2.091 76 I HA -0.374 3.796 4.170 0.000 0.000 0.239 76 I C 2.364 178.479 176.117 -0.003 0.000 1.061 76 I CA 1.572 62.874 61.300 0.004 0.000 1.317 76 I CB -0.410 37.595 38.000 0.009 0.000 1.031 76 I HN 0.205 nan 8.210 nan 0.000 0.401 77 L N 0.375 121.595 121.223 -0.005 0.000 2.013 77 L HA -0.281 4.059 4.340 0.000 0.000 0.212 77 L C 2.700 179.557 176.870 -0.020 0.000 1.073 77 L CA 1.600 56.432 54.840 -0.014 0.000 0.753 77 L CB -0.711 41.337 42.059 -0.018 0.000 0.890 77 L HN 0.277 nan 8.230 nan 0.000 0.432 78 K N 0.613 121.000 120.400 -0.021 0.000 2.097 78 K HA -0.200 4.120 4.320 0.000 0.000 0.206 78 K C 2.094 178.681 176.600 -0.022 0.000 1.049 78 K CA 1.381 57.652 56.287 -0.027 0.000 0.933 78 K CB 0.056 32.539 32.500 -0.028 0.000 0.717 78 K HN 0.269 nan 8.250 nan 0.000 0.442 79 K N 0.238 120.628 120.400 -0.016 0.000 2.147 79 K HA -0.068 4.252 4.320 0.000 0.000 0.205 79 K C 0.945 177.537 176.600 -0.014 0.000 1.049 79 K CA 0.853 57.133 56.287 -0.013 0.000 0.936 79 K CB -0.015 32.480 32.500 -0.009 0.000 0.722 79 K HN 0.155 nan 8.250 nan 0.000 0.446 80 N N 0.121 118.813 118.700 -0.014 0.000 2.378 80 N HA 0.042 4.782 4.740 0.000 0.000 0.243 80 N C 0.683 176.182 175.510 -0.019 0.000 1.137 80 N CA 0.572 53.613 53.050 -0.014 0.000 0.862 80 N CB 1.091 39.572 38.487 -0.011 0.000 1.116 80 N HN 0.341 nan 8.380 nan 0.000 0.499 81 G N 0.675 109.462 108.800 -0.023 0.000 2.343 81 G HA2 -0.369 3.591 3.960 0.000 0.000 0.264 81 G HA3 -0.369 3.591 3.960 0.000 0.000 0.264 81 G C 0.869 175.749 174.900 -0.033 0.000 0.989 81 G CA 0.703 45.786 45.100 -0.028 0.000 0.627 81 G HN 0.541 nan 8.290 nan 0.000 0.549 82 C N 2.740 122.022 119.300 -0.031 0.000 3.305 82 C HA 0.730 5.190 4.460 0.000 0.000 0.566 82 C C 1.399 176.361 174.990 -0.045 0.000 1.178 82 C CA -0.033 58.963 59.018 -0.036 0.000 1.317 82 C CB -2.347 25.376 27.740 -0.028 0.000 1.634 82 C HN 1.041 nan 8.230 nan 0.000 0.643 83 A N 3.690 126.478 122.820 -0.054 0.000 2.260 83 A HA 0.603 4.923 4.320 0.000 0.000 0.308 83 A C -1.854 175.677 177.584 -0.089 0.000 1.254 83 A CA -1.053 50.944 52.037 -0.066 0.000 0.874 83 A CB 0.237 19.198 19.000 -0.066 0.000 1.153 83 A HN 0.601 nan 8.150 nan 0.000 0.527 84 P HA 0.073 nan 4.420 nan 0.000 0.235 84 P C 0.861 178.063 177.300 -0.162 0.000 1.670 84 P CA 0.187 63.202 63.100 -0.142 0.000 1.017 84 P CB 0.092 31.699 31.700 -0.156 0.000 1.945 85 Q N 0.775 120.489 119.800 -0.145 0.000 2.774 85 Q HA -0.288 4.052 4.340 0.000 0.000 0.363 85 Q C 0.190 176.070 176.000 -0.200 0.000 0.901 85 Q CA 1.957 57.665 55.803 -0.159 0.000 1.029 85 Q CB -1.255 27.396 28.738 -0.145 0.000 1.136 85 Q HN 0.350 nan 8.270 nan 0.000 0.880 86 L N 2.015 123.118 121.223 -0.202 0.000 2.276 86 L HA 0.449 4.789 4.340 0.000 0.000 0.286 86 L C -2.208 174.551 176.870 -0.185 0.000 1.061 86 L CA -2.139 52.571 54.840 -0.218 0.000 0.807 86 L CB 1.009 42.979 42.059 -0.148 0.000 1.177 86 L HN 0.315 nan 8.230 nan 0.000 0.429 87 P HA -0.022 nan 4.420 nan 0.000 0.266 87 P C -0.091 177.210 177.300 0.002 0.000 1.193 87 P CA 0.049 63.068 63.100 -0.137 0.000 0.770 87 P CB 0.642 32.180 31.700 -0.269 0.000 0.836 88 E N 1.733 121.959 120.200 0.043 0.000 2.048 88 E HA -0.250 4.100 4.350 0.000 0.000 0.202 88 E C 1.470 178.250 176.600 0.299 0.000 1.021 88 E CA 1.693 58.176 56.400 0.138 0.000 0.825 88 E CB -0.812 29.058 29.700 0.284 0.000 0.756 88 E HN 0.508 nan 8.360 nan 0.000 0.454 89 D N 0.311 120.891 120.400 0.300 0.000 2.708 89 D HA -0.261 4.379 4.640 0.000 0.000 0.217 89 D C 1.948 178.416 176.300 0.280 0.000 1.094 89 D CA 1.782 55.965 54.000 0.305 0.000 0.941 89 D CB -0.526 40.511 40.800 0.394 0.000 1.220 89 D HN 0.028 nan 8.370 nan 0.000 0.495 90 L N 0.105 121.515 121.223 0.310 0.000 1.990 90 L HA -0.238 4.102 4.340 0.000 0.000 0.213 90 L C 2.451 179.384 176.870 0.104 0.000 1.072 90 L CA 1.667 56.635 54.840 0.213 0.000 0.755 90 L CB -1.099 41.114 42.059 0.257 0.000 0.889 90 L HN 0.226 nan 8.230 nan 0.000 0.432 91 Y N -0.659 119.624 120.300 -0.027 0.000 1.997 91 Y HA -0.416 4.134 4.550 0.000 0.000 0.265 91 Y C 2.285 178.116 175.900 -0.116 0.000 1.193 91 Y CA 2.468 60.481 58.100 -0.144 0.000 1.106 91 Y CB -0.804 37.457 38.460 -0.333 0.000 0.940 91 Y HN 0.211 nan 8.280 nan 0.000 0.494 92 F N -0.251 119.743 119.950 0.074 0.000 2.069 92 F HA -0.258 4.269 4.527 0.000 0.000 0.298 92 F C 2.463 178.190 175.800 -0.123 0.000 1.113 92 F CA 1.701 59.685 58.000 -0.027 0.000 1.214 92 F CB -1.194 37.865 39.000 0.098 0.000 0.978 92 F HN 0.080 nan 8.300 nan 0.000 0.474 93 L N -0.084 121.210 121.223 0.119 0.000 1.997 93 L HA -0.310 4.030 4.340 0.000 0.000 0.216 93 L C 2.427 179.222 176.870 -0.124 0.000 1.074 93 L CA 1.679 56.514 54.840 -0.008 0.000 0.763 93 L CB -0.851 41.193 42.059 -0.026 0.000 0.890 93 L HN 0.168 nan 8.230 nan 0.000 0.434 94 I N -0.463 119.973 120.570 -0.223 0.000 2.335 94 I HA -0.331 3.839 4.170 0.000 0.000 0.251 94 I C 2.668 178.630 176.117 -0.257 0.000 1.129 94 I CA 1.270 62.356 61.300 -0.356 0.000 1.402 94 I CB -0.442 37.335 38.000 -0.373 0.000 1.069 94 I HN 0.332 nan 8.210 nan 0.000 0.424 95 K N 2.368 122.603 120.400 -0.274 0.000 1.973 95 K HA -0.251 4.069 4.320 0.000 0.000 0.212 95 K C 2.241 178.796 176.600 -0.074 0.000 1.047 95 K CA 2.267 58.428 56.287 -0.210 0.000 0.937 95 K CB -0.116 32.266 32.500 -0.196 0.000 0.721 95 K HN 0.339 nan 8.250 nan 0.000 0.440 96 K N 0.082 120.465 120.400 -0.029 0.000 2.057 96 K HA -0.058 4.262 4.320 0.000 0.000 0.207 96 K C 2.075 178.667 176.600 -0.013 0.000 1.049 96 K CA 1.388 57.670 56.287 -0.008 0.000 0.931 96 K CB -0.464 32.034 32.500 -0.003 0.000 0.714 96 K HN 0.184 nan 8.250 nan 0.000 0.440 97 A N 1.393 124.187 122.820 -0.043 0.000 1.958 97 A HA -0.174 4.146 4.320 0.000 0.000 0.221 97 A C 2.154 179.758 177.584 0.035 0.000 1.178 97 A CA 1.646 53.671 52.037 -0.020 0.000 0.642 97 A CB -0.631 18.304 19.000 -0.109 0.000 0.816 97 A HN 0.318 nan 8.150 nan 0.000 0.453 98 L N -0.421 120.809 121.223 0.011 0.000 2.023 98 L HA -0.050 4.290 4.340 0.000 0.000 0.205 98 L C 2.778 179.674 176.870 0.044 0.000 1.073 98 L CA 2.242 57.107 54.840 0.042 0.000 0.745 98 L CB -0.825 41.244 42.059 0.017 0.000 0.900 98 L HN 0.334 nan 8.230 nan 0.000 0.435 99 S N -0.236 115.482 115.700 0.030 0.000 2.392 99 S HA -0.244 4.226 4.470 0.000 0.000 0.232 99 S C 1.914 176.559 174.600 0.074 0.000 1.041 99 S CA 1.711 59.937 58.200 0.043 0.000 1.026 99 S CB -0.481 62.735 63.200 0.027 0.000 0.845 99 S HN 0.259 nan 8.310 nan 0.000 0.465 100 I N 1.568 122.180 120.570 0.070 0.000 2.099 100 I HA -0.193 3.977 4.170 0.000 0.000 0.239 100 I C 2.488 178.679 176.117 0.123 0.000 1.066 100 I CA 1.480 62.846 61.300 0.109 0.000 1.324 100 I CB -0.500 37.549 38.000 0.083 0.000 1.037 100 I HN 0.164 nan 8.210 nan 0.000 0.401 101 R N 0.249 120.800 120.500 0.084 0.000 2.113 101 R HA -0.225 4.115 4.340 0.000 0.000 0.244 101 R C 2.318 178.649 176.300 0.052 0.000 1.142 101 R CA 1.526 57.663 56.100 0.062 0.000 0.953 101 R CB -0.464 29.870 30.300 0.056 0.000 0.860 101 R HN 0.379 nan 8.270 nan 0.000 0.438 102 K N -0.382 120.057 120.400 0.065 0.000 2.026 102 K HA -0.218 4.102 4.320 0.000 0.000 0.208 102 K C 2.094 178.735 176.600 0.068 0.000 1.048 102 K CA 1.812 58.133 56.287 0.057 0.000 0.929 102 K CB -0.400 32.136 32.500 0.061 0.000 0.713 102 K HN 0.334 nan 8.250 nan 0.000 0.439 103 H N 1.331 120.411 119.070 0.018 0.000 2.352 103 H HA -0.051 4.505 4.556 0.000 0.000 0.299 103 H C 1.949 177.288 175.328 0.017 0.000 1.097 103 H CA 1.542 57.600 56.048 0.017 0.000 1.311 103 H CB -0.345 29.427 29.762 0.017 0.000 1.377 103 H HN 0.054 nan 8.280 nan 0.000 0.504 104 L N 0.076 121.189 121.223 -0.184 0.000 2.079 104 L HA -0.175 4.165 4.340 0.000 0.000 0.210 104 L C 2.608 179.371 176.870 -0.179 0.000 1.081 104 L CA 1.348 56.050 54.840 -0.231 0.000 0.752 104 L CB -0.464 41.566 42.059 -0.048 0.000 0.896 104 L HN 0.337 nan 8.230 nan 0.000 0.433 105 E N 0.891 121.032 120.200 -0.098 0.000 2.033 105 E HA -0.226 4.124 4.350 0.000 0.000 0.199 105 E C 2.070 178.622 176.600 -0.079 0.000 1.011 105 E CA 1.459 57.819 56.400 -0.065 0.000 0.815 105 E CB -0.216 29.467 29.700 -0.029 0.000 0.755 105 E HN 0.416 nan 8.360 nan 0.000 0.451 106 K N 0.447 120.796 120.400 -0.084 0.000 2.504 106 K HA 0.007 4.327 4.320 0.000 0.000 0.195 106 K C 0.393 176.934 176.600 -0.098 0.000 1.036 106 K CA 0.374 56.621 56.287 -0.067 0.000 0.984 106 K CB 0.086 32.568 32.500 -0.032 0.000 0.788 106 K HN 0.048 nan 8.250 nan 0.000 0.488 107 N N 1.052 119.640 118.700 -0.187 0.000 2.553 107 N HA 0.034 4.774 4.740 0.000 0.000 0.298 107 N C 0.283 175.704 175.510 -0.148 0.000 1.596 107 N CA -0.054 52.884 53.050 -0.187 0.000 0.910 107 N CB 0.770 39.051 38.487 -0.342 0.000 1.336 107 N HN 0.082 nan 8.380 nan 0.000 0.497 108 R N 1.014 121.456 120.500 -0.097 0.000 2.459 108 R HA -0.119 4.221 4.340 0.000 0.000 0.235 108 R C 1.338 177.613 176.300 -0.041 0.000 1.178 108 R CA 1.227 57.290 56.100 -0.062 0.000 1.072 108 R CB 0.217 30.492 30.300 -0.041 0.000 0.829 108 R HN 0.187 nan 8.270 nan 0.000 0.492 109 K N -0.195 120.181 120.400 -0.041 0.000 2.370 109 K HA -0.036 4.284 4.320 0.000 0.000 0.194 109 K C -0.109 176.488 176.600 -0.004 0.000 1.070 109 K CA -0.098 56.178 56.287 -0.018 0.000 0.998 109 K CB 0.355 32.848 32.500 -0.013 0.000 0.911 109 K HN -0.033 nan 8.250 nan 0.000 0.533 110 D N 2.306 122.701 120.400 -0.010 0.000 2.389 110 D HA -0.056 4.584 4.640 0.000 0.000 0.278 110 D C 0.516 176.848 176.300 0.054 0.000 1.398 110 D CA 0.596 54.618 54.000 0.037 0.000 1.090 110 D CB 0.557 41.404 40.800 0.078 0.000 1.108 110 D HN 0.097 nan 8.370 nan 0.000 0.532 111 K N 2.307 122.735 120.400 0.046 0.000 2.057 111 K HA -0.134 4.186 4.320 0.000 0.000 0.206 111 K C 1.483 178.135 176.600 0.087 0.000 1.050 111 K CA 0.668 56.986 56.287 0.052 0.000 0.935 111 K CB 0.058 32.572 32.500 0.023 0.000 0.715 111 K HN 0.441 nan 8.250 nan 0.000 0.439 112 D N 0.847 121.298 120.400 0.084 0.000 2.182 112 D HA -0.121 4.519 4.640 0.000 0.000 0.201 112 D C 1.558 177.964 176.300 0.178 0.000 0.986 112 D CA 1.081 55.153 54.000 0.120 0.000 0.847 112 D CB 0.261 41.114 40.800 0.088 0.000 0.942 112 D HN -0.016 nan 8.370 nan 0.000 0.467 113 S N -0.107 115.686 115.700 0.154 0.000 2.406 113 S HA -0.049 4.421 4.470 0.000 0.000 0.228 113 S C 1.840 176.525 174.600 0.141 0.000 1.020 113 S CA 0.421 58.717 58.200 0.160 0.000 0.965 113 S CB 0.176 63.519 63.200 0.238 0.000 0.798 113 S HN 0.302 nan 8.310 nan 0.000 0.488 114 K N 0.308 120.786 120.400 0.130 0.000 2.009 114 K HA -0.171 4.149 4.320 0.000 0.000 0.210 114 K C 1.992 178.679 176.600 0.144 0.000 1.049 114 K CA 1.698 58.052 56.287 0.111 0.000 0.929 114 K CB -0.417 32.140 32.500 0.095 0.000 0.714 114 K HN 0.367 nan 8.250 nan 0.000 0.440 115 Y N 2.137 122.457 120.300 0.034 0.000 2.081 115 Y HA -0.275 4.275 4.550 0.000 0.000 0.280 115 Y C 2.226 178.146 175.900 0.033 0.000 1.163 115 Y CA 1.562 59.679 58.100 0.030 0.000 1.135 115 Y CB -0.095 38.380 38.460 0.024 0.000 0.970 115 Y HN -0.062 nan 8.280 nan 0.000 0.498 116 R N 0.508 121.016 120.500 0.013 0.000 2.096 116 R HA -0.214 4.126 4.340 0.000 0.000 0.240 116 R C 2.493 178.736 176.300 -0.095 0.000 1.139 116 R CA 1.692 57.728 56.100 -0.107 0.000 0.952 116 R CB -1.595 28.715 30.300 0.016 0.000 0.854 116 R HN 0.577 nan 8.270 nan 0.000 0.436 117 L N 0.709 121.924 121.223 -0.013 0.000 2.042 117 L HA -0.137 4.203 4.340 0.000 0.000 0.210 117 L C 2.214 179.076 176.870 -0.012 0.000 1.076 117 L CA 1.422 56.267 54.840 0.007 0.000 0.749 117 L CB -0.283 41.805 42.059 0.049 0.000 0.893 117 L HN 0.074 nan 8.230 nan 0.000 0.432 118 I N -0.176 120.375 120.570 -0.032 0.000 2.248 118 I HA -0.366 3.804 4.170 0.000 0.000 0.248 118 I C 2.355 178.432 176.117 -0.066 0.000 1.107 118 I CA 1.490 62.772 61.300 -0.029 0.000 1.373 118 I CB -0.382 37.603 38.000 -0.024 0.000 1.055 118 I HN 0.364 nan 8.210 nan 0.000 0.418 119 L N -0.432 120.690 121.223 -0.169 0.000 2.044 119 L HA -0.135 4.205 4.340 0.000 0.000 0.205 119 L C 2.605 179.432 176.870 -0.072 0.000 1.075 119 L CA 0.906 55.652 54.840 -0.156 0.000 0.747 119 L CB -0.805 41.104 42.059 -0.250 0.000 0.903 119 L HN 0.072 nan 8.230 nan 0.000 0.435 120 V N 0.139 120.015 119.914 -0.063 0.000 2.407 120 V HA -0.232 3.888 4.120 0.000 0.000 0.248 120 V C 2.372 178.456 176.094 -0.017 0.000 1.055 120 V CA 1.658 63.934 62.300 -0.039 0.000 1.049 120 V CB -0.497 31.305 31.823 -0.034 0.000 0.662 120 V HN 0.458 nan 8.190 nan 0.000 0.455 121 E N -0.389 119.831 120.200 0.033 0.000 2.208 121 E HA -0.146 4.204 4.350 0.000 0.000 0.193 121 E C 2.392 179.060 176.600 0.113 0.000 0.988 121 E CA 1.157 57.618 56.400 0.101 0.000 0.828 121 E CB -0.151 29.661 29.700 0.187 0.000 0.763 121 E HN 0.510 nan 8.360 nan 0.000 0.478 122 S N 0.729 116.497 115.700 0.112 0.000 2.356 122 S HA -0.149 4.321 4.470 0.000 0.000 0.223 122 S C 1.941 176.602 174.600 0.101 0.000 1.032 122 S CA 1.014 59.300 58.200 0.143 0.000 1.005 122 S CB 0.018 63.254 63.200 0.058 0.000 0.867 122 S HN 0.173 nan 8.310 nan 0.000 0.449 123 R N 0.400 120.917 120.500 0.029 0.000 2.083 123 R HA -0.039 4.301 4.340 0.000 0.000 0.237 123 R C 2.297 178.599 176.300 0.004 0.000 1.137 123 R CA 1.817 57.920 56.100 0.006 0.000 0.951 123 R CB -0.693 29.594 30.300 -0.022 0.000 0.851 123 R HN 0.460 nan 8.270 nan 0.000 0.434 124 I N 0.287 120.827 120.570 -0.051 0.000 2.315 124 I HA -0.301 3.869 4.170 0.000 0.000 0.251 124 I C 2.152 178.233 176.117 -0.059 0.000 1.125 124 I CA 1.257 62.492 61.300 -0.107 0.000 1.392 124 I CB -0.395 37.427 38.000 -0.297 0.000 1.065 124 I HN 0.259 nan 8.210 nan 0.000 0.424 125 H N 0.545 119.674 119.070 0.098 0.000 2.495 125 H HA 0.024 4.580 4.556 0.000 0.000 0.287 125 H C 2.273 177.652 175.328 0.084 0.000 1.033 125 H CA 0.886 56.992 56.048 0.098 0.000 1.307 125 H CB 0.010 29.816 29.762 0.073 0.000 1.401 125 H HN 0.363 nan 8.280 nan 0.000 0.555 126 R N -0.331 120.261 120.500 0.153 0.000 2.119 126 R HA -0.010 4.331 4.340 0.000 0.000 0.222 126 R C 2.081 178.428 176.300 0.079 0.000 1.088 126 R CA 0.219 56.376 56.100 0.094 0.000 0.984 126 R CB 0.240 30.562 30.300 0.037 0.000 0.884 126 R HN 0.116 nan 8.270 nan 0.000 0.447 127 L N 0.332 121.599 121.223 0.074 0.000 2.044 127 L HA -0.051 4.289 4.340 0.000 0.000 0.205 127 L C 2.093 179.099 176.870 0.228 0.000 1.075 127 L CA 1.579 56.459 54.840 0.067 0.000 0.747 127 L CB -0.895 41.221 42.059 0.096 0.000 0.903 127 L HN 0.126 nan 8.230 nan 0.000 0.435 128 S N -0.323 115.546 115.700 0.281 0.000 2.365 128 S HA -0.193 4.277 4.470 0.000 0.000 0.225 128 S C 1.975 176.745 174.600 0.284 0.000 1.039 128 S CA 1.040 59.457 58.200 0.361 0.000 1.033 128 S CB -0.149 63.249 63.200 0.330 0.000 0.887 128 S HN 0.342 nan 8.310 nan 0.000 0.447 129 R N -0.036 120.597 120.500 0.222 0.000 2.096 129 R HA -0.140 4.200 4.340 0.000 0.000 0.240 129 R C 2.106 178.509 176.300 0.172 0.000 1.139 129 R CA 1.728 57.931 56.100 0.172 0.000 0.952 129 R CB -1.015 29.370 30.300 0.142 0.000 0.854 129 R HN 0.571 nan 8.270 nan 0.000 0.436 130 Y N 0.423 120.744 120.300 0.035 0.000 2.084 130 Y HA -0.260 4.290 4.550 0.000 0.000 0.279 130 Y C 2.171 178.107 175.900 0.060 0.000 1.119 130 Y CA 1.439 59.526 58.100 -0.021 0.000 1.101 130 Y CB -0.840 37.514 38.460 -0.177 0.000 0.989 130 Y HN -0.055 nan 8.280 nan 0.000 0.484 131 Y N 1.207 121.540 120.300 0.055 0.000 2.298 131 Y HA -0.218 4.332 4.550 0.000 0.000 0.287 131 Y C 2.311 178.163 175.900 -0.081 0.000 1.164 131 Y CA 1.516 59.573 58.100 -0.072 0.000 1.229 131 Y CB -0.561 37.959 38.460 0.099 0.000 0.977 131 Y HN 0.240 nan 8.280 nan 0.000 0.538 132 K N -0.460 120.036 120.400 0.161 0.000 2.116 132 K HA -0.028 4.292 4.320 0.000 0.000 0.203 132 K C 1.861 178.477 176.600 0.027 0.000 1.052 132 K CA 0.840 57.192 56.287 0.107 0.000 0.952 132 K CB -0.245 32.346 32.500 0.151 0.000 0.729 132 K HN 0.277 nan 8.250 nan 0.000 0.446 133 L N 1.206 122.420 121.223 -0.015 0.000 2.362 133 L HA -0.090 4.250 4.340 0.000 0.000 0.219 133 L C 0.884 177.696 176.870 -0.097 0.000 1.134 133 L CA 0.648 55.460 54.840 -0.047 0.000 0.807 133 L CB -0.275 41.759 42.059 -0.040 0.000 0.927 133 L HN 0.196 nan 8.230 nan 0.000 0.447 134 N N 0.679 119.282 118.700 -0.162 0.000 2.320 134 N HA 0.042 4.782 4.740 0.000 0.000 0.237 134 N C -0.159 175.305 175.510 -0.076 0.000 1.129 134 N CA -0.015 52.945 53.050 -0.151 0.000 0.854 134 N CB 0.579 38.908 38.487 -0.264 0.000 1.083 134 N HN 0.281 nan 8.380 nan 0.000 0.504 135 Q N 0.198 119.969 119.800 -0.048 0.000 2.358 135 Q HA -0.215 4.125 4.340 0.000 0.000 0.318 135 Q C -0.197 175.777 176.000 -0.043 0.000 1.243 135 Q CA 0.860 56.645 55.803 -0.031 0.000 0.949 135 Q CB -1.042 27.681 28.738 -0.025 0.000 1.224 135 Q HN 0.326 nan 8.270 nan 0.000 0.473 136 K N 0.458 120.830 120.400 -0.047 0.000 2.699 136 K HA 0.332 4.652 4.320 0.000 0.000 0.210 136 K C -0.806 175.713 176.600 -0.136 0.000 1.076 136 K CA -0.263 55.974 56.287 -0.083 0.000 1.109 136 K CB 0.645 33.112 32.500 -0.055 0.000 0.862 136 K HN 0.177 nan 8.250 nan 0.000 0.470 137 L N 0.295 121.459 121.223 -0.098 0.000 4.338 137 L HA 0.128 4.468 4.340 0.000 0.000 0.261 137 L C -2.908 173.937 176.870 -0.042 0.000 1.038 137 L CA -1.000 53.757 54.840 -0.139 0.000 1.142 137 L CB 0.952 42.927 42.059 -0.140 0.000 1.928 137 L HN -0.056 nan 8.230 nan 0.000 0.545 138 P HA 0.076 nan 4.420 nan 0.000 0.261 138 P C -2.220 175.152 177.300 0.119 0.000 1.165 138 P CA -0.501 62.619 63.100 0.032 0.000 0.759 138 P CB 0.198 31.915 31.700 0.028 0.000 0.772 139 P HA -0.177 nan 4.420 nan 0.000 0.216 139 P C 1.192 178.583 177.300 0.152 0.000 1.150 139 P CA 2.007 65.177 63.100 0.118 0.000 0.843 139 P CB -0.186 31.558 31.700 0.074 0.000 0.787 140 K N -1.588 118.900 120.400 0.147 0.000 2.611 140 K HA -0.080 4.240 4.320 0.000 0.000 0.193 140 K C 0.480 177.220 176.600 0.234 0.000 1.026 140 K CA -0.193 56.182 56.287 0.147 0.000 1.063 140 K CB -0.719 31.848 32.500 0.111 0.000 0.839 140 K HN 0.255 nan 8.250 nan 0.000 0.505 141 W N 2.416 123.744 121.300 0.047 0.000 2.210 141 W HA 0.072 4.732 4.660 0.000 0.000 0.330 141 W C -0.978 175.590 176.519 0.082 0.000 1.334 141 W CA -0.170 57.211 57.345 0.061 0.000 1.227 141 W CB 0.575 30.074 29.460 0.066 0.000 1.178 141 W HN 0.001 nan 8.180 nan 0.000 0.560 142 K N 6.364 126.355 120.400 -0.682 0.000 2.616 142 K HA 0.042 4.362 4.320 0.000 0.000 0.255 142 K C -1.548 174.580 176.600 -0.787 0.000 0.995 142 K CA -0.791 55.148 56.287 -0.580 0.000 0.860 142 K CB 1.691 34.050 32.500 -0.235 0.000 1.264 142 K HN 0.327 nan 8.250 nan 0.000 0.451 143 Y N 4.222 124.076 120.300 -0.745 0.000 2.383 143 Y HA 0.196 4.746 4.550 0.000 0.000 0.344 143 Y C 0.204 175.952 175.900 -0.253 0.000 0.986 143 Y CA -0.081 57.700 58.100 -0.531 0.000 1.175 143 Y CB 0.409 38.622 38.460 -0.412 0.000 1.152 143 Y HN 0.739 nan 8.280 nan 0.000 0.511 144 N N 3.569 121.851 118.700 -0.697 0.000 2.509 144 N HA 0.391 5.132 4.740 0.000 0.000 0.254 144 N C 0.375 175.546 175.510 -0.566 0.000 1.064 144 N CA 0.781 53.472 53.050 -0.599 0.000 0.865 144 N CB 0.590 38.900 38.487 -0.294 0.000 1.659 144 N HN 0.517 nan 8.380 nan 0.000 0.495 145 A N -0.878 121.731 122.820 -0.352 0.000 2.166 145 A HA 0.070 4.390 4.320 0.000 0.000 0.178 145 A C 1.183 178.729 177.584 -0.063 0.000 2.314 145 A CA 0.169 52.105 52.037 -0.168 0.000 1.535 145 A CB -0.706 18.216 19.000 -0.130 0.000 1.347 145 A HN 0.064 nan 8.150 nan 0.000 0.351 146 Q N -0.376 119.377 119.800 -0.080 0.000 2.269 146 Q HA 0.009 4.349 4.340 0.000 0.000 0.201 146 Q C 1.721 177.726 176.000 0.009 0.000 0.946 146 Q CA 1.480 57.266 55.803 -0.028 0.000 0.877 146 Q CB 0.005 28.721 28.738 -0.037 0.000 0.963 146 Q HN 0.559 nan 8.270 nan 0.000 0.472 147 T N 0.521 115.055 114.554 -0.033 0.000 2.904 147 T HA -0.051 4.299 4.350 0.000 0.000 0.267 147 T C 1.736 176.548 174.700 0.186 0.000 1.059 147 T CA 1.099 63.202 62.100 0.005 0.000 1.137 147 T CB -0.007 68.633 68.868 -0.378 0.000 0.879 147 T HN 0.361 nan 8.240 nan 0.000 0.467 148 A N 1.281 124.218 122.820 0.196 0.000 1.855 148 A HA -0.013 4.307 4.320 0.000 0.000 0.213 148 A C 2.533 180.186 177.584 0.114 0.000 1.195 148 A CA 1.860 54.014 52.037 0.195 0.000 0.610 148 A CB -0.849 18.328 19.000 0.294 0.000 0.837 148 A HN 0.588 nan 8.150 nan 0.000 0.444 149 S N 0.208 115.960 115.700 0.086 0.000 2.447 149 S HA 0.109 4.579 4.470 0.000 0.000 0.233 149 S C 1.963 176.604 174.600 0.068 0.000 1.006 149 S CA 1.125 59.361 58.200 0.061 0.000 0.957 149 S CB -0.489 62.735 63.200 0.040 0.000 0.773 149 S HN 0.814 nan 8.310 nan 0.000 0.507 150 A N 2.209 125.084 122.820 0.090 0.000 1.933 150 A HA 0.163 4.483 4.320 0.000 0.000 0.218 150 A C 2.239 179.885 177.584 0.104 0.000 1.175 150 A CA 1.314 53.413 52.037 0.102 0.000 0.628 150 A CB -0.756 18.330 19.000 0.144 0.000 0.814 150 A HN 0.564 nan 8.150 nan 0.000 0.444 151 L N -0.445 120.851 121.223 0.121 0.000 2.313 151 L HA -0.069 4.271 4.340 0.000 0.000 0.214 151 L C 2.231 179.149 176.870 0.079 0.000 1.119 151 L CA 0.351 55.255 54.840 0.107 0.000 0.809 151 L CB -0.396 41.734 42.059 0.119 0.000 0.933 151 L HN 0.205 nan 8.230 nan 0.000 0.449 152 V N -0.496 119.457 119.914 0.065 0.000 2.515 152 V HA -0.201 3.919 4.120 0.000 0.000 0.250 152 V C 1.520 177.642 176.094 0.047 0.000 1.058 152 V CA 1.162 63.492 62.300 0.051 0.000 1.064 152 V CB -0.621 31.228 31.823 0.043 0.000 0.675 152 V HN 0.486 nan 8.190 nan 0.000 0.461 153 Q N 0.000 119.828 119.800 0.047 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.826 55.803 0.038 0.000 1.022 153 Q CB 0.000 28.760 28.738 0.037 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481