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 1db4_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLVNFHRMIK LTTGKEAALS YGFYGcHcGV GGRGSPKDAT DRccVTHDcc DATA SEQUENCE YKRLEKRGcG TKFLSYKFSN SGSRITcAKQ DScRSQLcEc DKAAATcFAR DATA SEQUENCE NKTTYNKKYQ YYSNKHcRGS TPRc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.563 175.510 0.088 0.000 1.280 1 N CA 0.000 53.045 53.050 -0.009 0.000 0.885 1 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 2 L N 0.302 121.592 121.223 0.110 0.000 2.127 2 L HA 0.011 4.351 4.340 0.000 0.000 0.211 2 L C 1.997 179.015 176.870 0.246 0.000 1.089 2 L CA 1.085 56.068 54.840 0.237 0.000 0.757 2 L CB -1.182 40.974 42.059 0.162 0.000 0.899 2 L HN 0.673 nan 8.230 nan 0.000 0.434 3 V N -0.214 119.788 119.914 0.147 0.000 2.358 3 V HA -0.266 3.854 4.120 0.000 0.000 0.246 3 V C 2.103 178.304 176.094 0.178 0.000 1.047 3 V CA 1.765 64.145 62.300 0.134 0.000 1.035 3 V CB -0.776 31.089 31.823 0.071 0.000 0.658 3 V HN 0.499 nan 8.190 nan 0.000 0.452 4 N N -0.138 118.628 118.700 0.111 0.000 2.120 4 N HA -0.184 4.556 4.740 0.000 0.000 0.188 4 N C 1.759 177.427 175.510 0.264 0.000 1.024 4 N CA 1.406 54.536 53.050 0.134 0.000 0.852 4 N CB -0.306 37.970 38.487 -0.352 0.000 1.003 4 N HN 0.424 nan 8.380 nan 0.000 0.424 5 F N 1.843 121.863 119.950 0.117 0.000 2.134 5 F HA -0.176 4.351 4.527 0.000 0.000 0.299 5 F C 2.439 178.288 175.800 0.081 0.000 1.097 5 F CA 1.410 59.474 58.000 0.107 0.000 1.264 5 F CB -0.733 38.356 39.000 0.149 0.000 1.001 5 F HN 0.212 nan 8.300 nan 0.000 0.479 6 H N 0.842 119.926 119.070 0.024 0.000 2.290 6 H HA -0.132 4.424 4.556 0.000 0.000 0.298 6 H C 2.416 177.725 175.328 -0.032 0.000 1.087 6 H CA 2.185 58.185 56.048 -0.079 0.000 1.291 6 H CB -0.070 29.697 29.762 0.009 0.000 1.369 6 H HN 0.239 nan 8.280 nan 0.000 0.492 7 R N -0.296 120.319 120.500 0.192 0.000 2.081 7 R HA -0.130 4.210 4.340 0.000 0.000 0.235 7 R C 2.744 179.119 176.300 0.125 0.000 1.131 7 R CA 1.424 57.641 56.100 0.196 0.000 0.960 7 R CB -0.233 30.257 30.300 0.316 0.000 0.856 7 R HN 0.345 nan 8.270 nan 0.000 0.436 8 M N 0.424 120.063 119.600 0.065 0.000 2.108 8 M HA -0.188 4.292 4.480 0.000 0.000 0.261 8 M C 2.084 178.319 176.300 -0.108 0.000 1.066 8 M CA 1.747 57.007 55.300 -0.067 0.000 1.107 8 M CB -0.054 32.433 32.600 -0.188 0.000 1.356 8 M HN 0.129 nan 8.290 nan 0.000 0.406 9 I N -0.332 120.100 120.570 -0.230 0.000 2.315 9 I HA -0.288 3.882 4.170 0.000 0.000 0.248 9 I C 2.295 178.313 176.117 -0.165 0.000 1.117 9 I CA 1.057 62.203 61.300 -0.256 0.000 1.404 9 I CB -0.319 37.413 38.000 -0.445 0.000 1.071 9 I HN 0.222 nan 8.210 nan 0.000 0.419 10 K N 0.850 121.145 120.400 -0.175 0.000 2.147 10 K HA -0.167 4.153 4.320 0.000 0.000 0.205 10 K C 1.948 178.527 176.600 -0.034 0.000 1.049 10 K CA 1.316 57.540 56.287 -0.104 0.000 0.936 10 K CB -0.080 32.373 32.500 -0.078 0.000 0.722 10 K HN 0.040 nan 8.250 nan 0.000 0.446 11 L N 0.658 121.879 121.223 -0.004 0.000 2.056 11 L HA -0.092 4.248 4.340 0.000 0.000 0.207 11 L C 2.396 179.272 176.870 0.009 0.000 1.078 11 L CA 2.336 57.194 54.840 0.030 0.000 0.749 11 L CB -1.215 40.898 42.059 0.089 0.000 0.901 11 L HN 0.550 nan 8.230 nan 0.000 0.433 12 T N -5.387 109.160 114.554 -0.013 0.000 2.976 12 T HA -0.076 4.274 4.350 0.000 0.000 0.257 12 T C 1.590 176.284 174.700 -0.010 0.000 1.051 12 T CA 1.244 63.335 62.100 -0.014 0.000 1.141 12 T CB -0.442 68.407 68.868 -0.032 0.000 0.881 12 T HN 0.379 nan 8.240 nan 0.000 0.461 13 T N -2.686 111.859 114.554 -0.014 0.000 2.990 13 T HA 0.476 4.826 4.350 0.000 0.000 0.250 13 T C 1.886 176.569 174.700 -0.027 0.000 1.041 13 T CA 0.745 62.843 62.100 -0.003 0.000 1.010 13 T CB -0.214 68.683 68.868 0.049 0.000 1.003 13 T HN 0.979 nan 8.240 nan 0.000 0.499 14 G N 2.287 111.069 108.800 -0.031 0.000 2.155 14 G HA2 -0.257 3.703 3.960 0.000 0.000 0.257 14 G HA3 -0.257 3.703 3.960 0.000 0.000 0.257 14 G C -0.122 174.746 174.900 -0.053 0.000 0.983 14 G CA 0.623 45.701 45.100 -0.036 0.000 0.676 14 G HN 0.959 nan 8.290 nan 0.000 0.528 15 K N -0.765 119.597 120.400 -0.065 0.000 2.395 15 K HA 0.774 5.095 4.320 0.000 0.000 0.245 15 K C -0.653 175.892 176.600 -0.092 0.000 1.017 15 K CA -1.230 55.005 56.287 -0.086 0.000 0.852 15 K CB 1.673 34.078 32.500 -0.159 0.000 1.311 15 K HN -0.031 nan 8.250 nan 0.000 0.452 16 E N 0.291 120.451 120.200 -0.066 0.000 2.344 16 E HA 0.109 4.459 4.350 0.000 0.000 0.270 16 E C 0.484 177.056 176.600 -0.046 0.000 1.021 16 E CA 0.283 56.667 56.400 -0.027 0.000 0.887 16 E CB 1.267 31.015 29.700 0.080 0.000 0.997 16 E HN 0.698 nan 8.360 nan 0.000 0.429 17 A N 4.191 126.923 122.820 -0.146 0.000 1.872 17 A HA -0.111 4.209 4.320 0.000 0.000 0.214 17 A C 2.081 179.704 177.584 0.066 0.000 1.187 17 A CA 1.631 53.633 52.037 -0.058 0.000 0.614 17 A CB -0.815 18.028 19.000 -0.262 0.000 0.826 17 A HN 0.703 nan 8.150 nan 0.000 0.442 18 A N -0.167 122.749 122.820 0.159 0.000 1.873 18 A HA -0.131 4.189 4.320 0.000 0.000 0.218 18 A C 2.233 179.901 177.584 0.139 0.000 1.193 18 A CA 1.747 53.855 52.037 0.118 0.000 0.629 18 A CB -0.706 18.395 19.000 0.169 0.000 0.826 18 A HN 0.468 nan 8.150 nan 0.000 0.447 19 L N -1.185 120.146 121.223 0.180 0.000 2.044 19 L HA -0.091 4.249 4.340 0.000 0.000 0.205 19 L C 2.842 179.737 176.870 0.040 0.000 1.075 19 L CA 1.497 56.476 54.840 0.232 0.000 0.747 19 L CB -0.444 41.748 42.059 0.222 0.000 0.903 19 L HN 0.346 nan 8.230 nan 0.000 0.435 20 S N -1.631 114.012 115.700 -0.096 0.000 2.406 20 S HA -0.085 4.385 4.470 0.000 0.000 0.228 20 S C 1.356 175.655 174.600 -0.502 0.000 1.020 20 S CA 1.094 59.090 58.200 -0.341 0.000 0.965 20 S CB 0.042 62.898 63.200 -0.574 0.000 0.798 20 S HN 0.393 nan 8.310 nan 0.000 0.488 21 Y N -0.831 119.398 120.300 -0.119 0.000 2.425 21 Y HA 0.302 4.852 4.550 0.000 0.000 0.261 21 Y C 2.273 178.093 175.900 -0.134 0.000 1.084 21 Y CA -0.179 57.802 58.100 -0.199 0.000 1.248 21 Y CB -0.347 37.805 38.460 -0.513 0.000 1.270 21 Y HN 0.238 nan 8.280 nan 0.000 0.524 22 G N 0.254 109.015 108.800 -0.066 0.000 2.485 22 G HA2 -0.248 3.712 3.960 0.000 0.000 0.221 22 G HA3 -0.248 3.712 3.960 0.000 0.000 0.221 22 G C 0.818 175.311 174.900 -0.678 0.000 1.115 22 G CA 1.249 46.104 45.100 -0.408 0.000 0.751 22 G HN 0.411 nan 8.290 nan 0.000 0.567 23 F N -2.206 117.838 119.950 0.157 0.000 2.772 23 F HA 0.376 4.903 4.527 0.000 0.000 0.316 23 F C 0.173 176.059 175.800 0.143 0.000 1.114 23 F CA -1.554 56.542 58.000 0.160 0.000 1.191 23 F CB 0.129 39.256 39.000 0.212 0.000 1.065 23 F HN -0.036 nan 8.300 nan 0.000 0.534 24 Y N 2.168 122.528 120.300 0.099 0.000 2.620 24 Y HA 0.377 4.927 4.550 -0.000 0.000 0.330 24 Y C 1.308 177.241 175.900 0.054 0.000 1.186 24 Y CA 1.019 59.141 58.100 0.036 0.000 1.467 24 Y CB 0.022 38.458 38.460 -0.040 0.000 1.262 24 Y HN 0.389 nan 8.280 nan 0.000 0.550 25 G N 3.264 111.879 108.800 -0.309 0.000 2.614 25 G HA2 -0.363 3.597 3.960 0.000 0.000 0.303 25 G HA3 -0.363 3.597 3.960 0.000 0.000 0.303 25 G C 0.774 175.617 174.900 -0.094 0.000 1.270 25 G CA 0.341 45.237 45.100 -0.340 0.000 0.988 25 G HN 0.873 nan 8.290 nan 0.000 0.551 26 c N -0.577 117.966 118.600 -0.095 0.000 3.230 26 c HA 0.459 5.030 4.570 0.000 0.000 0.300 26 c C 1.595 175.494 174.090 -0.318 0.000 1.292 26 c CA 0.741 56.988 56.329 -0.138 0.000 1.707 26 c CB -0.793 41.596 42.510 -0.203 0.000 2.181 26 c HN 0.636 nan 8.230 nan 0.000 0.655 27 H N -1.785 117.325 119.070 0.067 0.000 3.255 27 H HA 0.182 4.738 4.556 0.000 0.000 0.256 27 H C 0.588 175.983 175.328 0.112 0.000 1.049 27 H CA 0.074 56.169 56.048 0.078 0.000 1.202 27 H CB 0.257 30.051 29.762 0.054 0.000 1.497 27 H HN 0.317 nan 8.280 nan 0.000 0.503 28 c N 2.225 120.970 118.600 0.242 0.000 2.644 28 c HA 0.485 5.055 4.570 0.000 0.000 0.417 28 c C 1.429 175.600 174.090 0.135 0.000 1.304 28 c CA 0.798 57.263 56.329 0.226 0.000 2.035 28 c CB -0.105 42.568 42.510 0.272 0.000 2.673 28 c HN 0.856 nan 8.230 nan 0.000 0.602 29 G N 2.382 111.248 108.800 0.109 0.000 2.685 29 G HA2 -0.055 3.905 3.960 0.000 0.000 0.387 29 G HA3 -0.055 3.905 3.960 0.000 0.000 0.387 29 G C -0.770 174.169 174.900 0.065 0.000 1.324 29 G CA -0.574 44.543 45.100 0.028 0.000 0.878 29 G HN 0.891 nan 8.290 nan 0.000 0.527 30 V N 2.078 122.025 119.914 0.055 0.000 2.485 30 V HA 0.500 4.620 4.120 0.000 0.000 0.287 30 V C 1.463 177.600 176.094 0.072 0.000 1.022 30 V CA 2.112 64.455 62.300 0.071 0.000 1.067 30 V CB 0.011 31.879 31.823 0.076 0.000 0.967 30 V HN 2.727 nan 8.190 nan 0.000 0.479 31 G N 3.495 112.334 108.800 0.066 0.000 2.498 31 G HA2 0.484 4.444 3.960 0.000 0.000 0.651 31 G HA3 0.484 4.444 3.960 0.000 0.000 0.651 31 G C -0.182 174.737 174.900 0.033 0.000 1.284 31 G CA -0.285 44.844 45.100 0.050 0.000 0.950 31 G HN 1.974 nan 8.290 nan 0.000 0.511 32 G N -0.651 108.131 108.800 -0.030 0.000 1.932 32 G HA2 0.753 4.713 3.960 0.000 0.000 0.260 32 G HA3 0.753 4.713 3.960 0.000 0.000 0.260 32 G C -0.794 173.967 174.900 -0.233 0.000 1.708 32 G CA 0.540 45.514 45.100 -0.210 0.000 0.912 32 G HN 1.896 nan 8.290 nan 0.000 0.710 33 R N 1.523 121.772 120.500 -0.419 0.000 2.739 33 R HA 0.889 5.229 4.340 0.000 0.000 0.271 33 R C 0.614 176.854 176.300 -0.100 0.000 1.010 33 R CA -0.104 55.916 56.100 -0.133 0.000 0.897 33 R CB 1.640 31.911 30.300 -0.048 0.000 1.236 33 R HN 2.446 nan 8.270 nan 0.000 0.466 34 G N 0.966 109.799 108.800 0.056 0.000 2.750 34 G HA2 -0.236 3.724 3.960 0.000 0.000 0.228 34 G HA3 -0.236 3.724 3.960 0.000 0.000 0.228 34 G C -0.882 174.126 174.900 0.181 0.000 1.367 34 G CA -0.274 44.876 45.100 0.084 0.000 0.871 34 G HN 0.760 nan 8.290 nan 0.000 0.560 35 S N 2.728 118.489 115.700 0.101 0.000 2.528 35 S HA 0.515 4.985 4.470 0.000 0.000 0.277 35 S C -1.861 172.783 174.600 0.073 0.000 1.297 35 S CA -0.413 57.834 58.200 0.077 0.000 1.052 35 S CB 1.356 64.566 63.200 0.016 0.000 0.917 35 S HN 0.725 nan 8.310 nan 0.000 0.492 36 P HA 0.120 nan 4.420 nan 0.000 0.267 36 P C 0.537 177.774 177.300 -0.106 0.000 1.200 36 P CA -0.316 62.807 63.100 0.038 0.000 0.772 36 P CB 0.582 32.252 31.700 -0.050 0.000 0.855 37 K N 1.088 121.338 120.400 -0.250 0.000 2.186 37 K HA 0.004 4.325 4.320 0.000 0.000 0.202 37 K C 0.624 177.056 176.600 -0.281 0.000 1.052 37 K CA 1.367 57.353 56.287 -0.500 0.000 0.965 37 K CB -0.081 31.651 32.500 -1.281 0.000 0.746 37 K HN 0.697 nan 8.250 nan 0.000 0.457 38 D N -3.014 117.319 120.400 -0.112 0.000 2.970 38 D HA 0.191 4.831 4.640 0.000 0.000 0.344 38 D C 0.551 176.884 176.300 0.055 0.000 1.365 38 D CA -0.105 53.910 54.000 0.023 0.000 0.910 38 D CB -0.018 40.862 40.800 0.134 0.000 1.445 38 D HN -0.167 nan 8.370 nan 0.000 0.532 39 A N -0.305 122.560 122.820 0.076 0.000 1.902 39 A HA -0.068 4.252 4.320 0.000 0.000 0.217 39 A C 1.977 179.615 177.584 0.091 0.000 1.181 39 A CA 2.585 54.661 52.037 0.064 0.000 0.623 39 A CB -1.365 17.672 19.000 0.062 0.000 0.818 39 A HN 0.586 nan 8.150 nan 0.000 0.443 40 T N -0.181 114.447 114.554 0.123 0.000 2.684 40 T HA -0.159 4.191 4.350 0.000 0.000 0.267 40 T C 1.740 176.553 174.700 0.189 0.000 1.036 40 T CA 1.710 63.889 62.100 0.132 0.000 1.148 40 T CB -0.419 68.364 68.868 -0.141 0.000 0.863 40 T HN 0.534 nan 8.240 nan 0.000 0.436 41 D N 0.564 121.091 120.400 0.211 0.000 2.144 41 D HA -0.047 4.593 4.640 0.000 0.000 0.199 41 D C 2.359 178.734 176.300 0.126 0.000 0.984 41 D CA 0.943 55.080 54.000 0.228 0.000 0.834 41 D CB -0.109 40.783 40.800 0.153 0.000 0.955 41 D HN 0.239 nan 8.370 nan 0.000 0.465 42 R N -0.685 119.848 120.500 0.054 0.000 2.115 42 R HA -0.067 4.273 4.340 0.000 0.000 0.230 42 R C 2.530 178.814 176.300 -0.028 0.000 1.111 42 R CA 1.055 57.141 56.100 -0.024 0.000 0.976 42 R CB -0.337 29.947 30.300 -0.027 0.000 0.870 42 R HN 0.281 nan 8.270 nan 0.000 0.445 43 c N -0.533 118.069 118.600 0.004 0.000 2.413 43 c HA -0.168 4.402 4.570 0.000 0.000 0.276 43 c C 2.779 176.816 174.090 -0.089 0.000 1.248 43 c CA 0.350 56.616 56.329 -0.106 0.000 1.742 43 c CB -0.847 41.532 42.510 -0.217 0.000 2.017 43 c HN 0.635 nan 8.230 nan 0.000 0.481 44 c N -0.037 118.606 118.600 0.071 0.000 2.435 44 c HA -0.037 4.533 4.570 0.000 0.000 0.279 44 c C 2.723 176.846 174.090 0.055 0.000 1.321 44 c CA 0.761 57.162 56.329 0.120 0.000 1.752 44 c CB -1.291 41.375 42.510 0.259 0.000 1.959 44 c HN 0.550 nan 8.230 nan 0.000 0.500 45 V N 0.732 120.626 119.914 -0.033 0.000 2.307 45 V HA -0.200 3.920 4.120 0.000 0.000 0.245 45 V C 2.523 178.558 176.094 -0.097 0.000 1.045 45 V CA 2.530 64.746 62.300 -0.141 0.000 1.024 45 V CB -1.134 30.505 31.823 -0.306 0.000 0.651 45 V HN 0.563 nan 8.190 nan 0.000 0.449 46 T N -1.275 113.225 114.554 -0.089 0.000 2.708 46 T HA -0.251 4.099 4.350 0.000 0.000 0.266 46 T C 1.869 176.518 174.700 -0.086 0.000 1.037 46 T CA 1.827 63.875 62.100 -0.086 0.000 1.146 46 T CB -0.440 68.374 68.868 -0.090 0.000 0.865 46 T HN 0.590 nan 8.240 nan 0.000 0.435 47 H N 0.938 119.877 119.070 -0.218 0.000 2.353 47 H HA -0.108 4.448 4.556 0.000 0.000 0.300 47 H C 1.808 176.930 175.328 -0.343 0.000 1.090 47 H CA 1.494 57.345 56.048 -0.328 0.000 1.327 47 H CB 0.004 29.518 29.762 -0.413 0.000 1.383 47 H HN 0.235 nan 8.280 nan 0.000 0.508 48 D N 0.042 120.313 120.400 -0.214 0.000 2.123 48 D HA -0.146 4.494 4.640 0.000 0.000 0.196 48 D C 2.466 178.688 176.300 -0.129 0.000 0.992 48 D CA 1.063 54.953 54.000 -0.184 0.000 0.833 48 D CB -0.678 40.104 40.800 -0.031 0.000 0.954 48 D HN 0.365 nan 8.370 nan 0.000 0.455 49 c N 0.005 118.543 118.600 -0.103 0.000 2.425 49 c HA -0.107 4.463 4.570 0.000 0.000 0.277 49 c C 3.027 177.075 174.090 -0.071 0.000 1.280 49 c CA -0.064 56.224 56.329 -0.069 0.000 1.744 49 c CB -0.961 41.510 42.510 -0.065 0.000 1.989 49 c HN 0.476 nan 8.230 nan 0.000 0.491 50 c N -0.350 118.181 118.600 -0.115 0.000 2.429 50 c HA -0.113 4.457 4.570 0.000 0.000 0.277 50 c C 2.603 176.695 174.090 0.003 0.000 1.262 50 c CA 0.940 57.218 56.329 -0.085 0.000 1.733 50 c CB -1.379 41.050 42.510 -0.136 0.000 2.010 50 c HN 0.655 nan 8.230 nan 0.000 0.483 51 Y N 1.148 121.266 120.300 -0.304 0.000 2.263 51 Y HA -0.045 4.505 4.550 0.000 0.000 0.292 51 Y C 2.435 178.244 175.900 -0.151 0.000 1.130 51 Y CA 1.290 59.235 58.100 -0.258 0.000 1.179 51 Y CB -0.789 37.487 38.460 -0.306 0.000 0.998 51 Y HN 0.370 nan 8.280 nan 0.000 0.532 52 K N -0.218 120.205 120.400 0.039 0.000 2.026 52 K HA -0.171 4.149 4.320 0.000 0.000 0.208 52 K C 2.286 178.877 176.600 -0.014 0.000 1.048 52 K CA 1.321 57.612 56.287 0.007 0.000 0.929 52 K CB -0.122 32.379 32.500 0.000 0.000 0.713 52 K HN 0.154 nan 8.250 nan 0.000 0.439 53 R N 0.608 121.094 120.500 -0.022 0.000 2.094 53 R HA -0.154 4.186 4.340 0.000 0.000 0.239 53 R C 2.365 178.640 176.300 -0.041 0.000 1.137 53 R CA 1.533 57.614 56.100 -0.031 0.000 0.943 53 R CB -0.645 29.634 30.300 -0.036 0.000 0.850 53 R HN 0.218 nan 8.270 nan 0.000 0.433 54 L N 0.450 121.639 121.223 -0.057 0.000 2.079 54 L HA -0.198 4.142 4.340 0.000 0.000 0.210 54 L C 2.360 179.185 176.870 -0.075 0.000 1.081 54 L CA 1.428 56.219 54.840 -0.082 0.000 0.752 54 L CB -0.395 41.580 42.059 -0.140 0.000 0.896 54 L HN 0.292 nan 8.230 nan 0.000 0.433 55 E N 0.061 120.219 120.200 -0.070 0.000 2.077 55 E HA -0.245 4.105 4.350 0.000 0.000 0.193 55 E C 2.182 178.763 176.600 -0.032 0.000 0.989 55 E CA 1.177 57.546 56.400 -0.051 0.000 0.800 55 E CB 0.130 29.808 29.700 -0.036 0.000 0.746 55 E HN 0.291 nan 8.360 nan 0.000 0.452 56 K N 0.279 120.662 120.400 -0.027 0.000 2.032 56 K HA -0.144 4.176 4.320 0.000 0.000 0.209 56 K C 1.945 178.532 176.600 -0.021 0.000 1.048 56 K CA 1.322 57.597 56.287 -0.020 0.000 0.927 56 K CB -0.007 32.482 32.500 -0.019 0.000 0.712 56 K HN -0.069 nan 8.250 nan 0.000 0.441 57 R N -0.824 119.659 120.500 -0.027 0.000 2.339 57 R HA 0.001 4.341 4.340 0.000 0.000 0.199 57 R C 0.854 177.139 176.300 -0.024 0.000 1.018 57 R CA 0.698 56.783 56.100 -0.026 0.000 1.036 57 R CB 0.144 30.426 30.300 -0.031 0.000 0.899 57 R HN 0.462 nan 8.270 nan 0.000 0.473 58 G N -0.176 108.609 108.800 -0.025 0.000 2.136 58 G HA2 -0.288 3.672 3.960 0.000 0.000 0.242 58 G HA3 -0.288 3.672 3.960 0.000 0.000 0.242 58 G C 0.181 175.066 174.900 -0.025 0.000 0.989 58 G CA -0.088 45.000 45.100 -0.020 0.000 0.682 58 G HN 0.341 nan 8.290 nan 0.000 0.522 59 c N 0.470 119.045 118.600 -0.041 0.000 2.443 59 c HA 0.755 5.325 4.570 0.000 0.000 0.369 59 c C 1.582 175.633 174.090 -0.065 0.000 1.241 59 c CA 0.173 56.471 56.329 -0.051 0.000 2.413 59 c CB 0.776 43.243 42.510 -0.071 0.000 2.451 59 c HN 0.824 nan 8.230 nan 0.000 0.595 60 G N 0.698 109.467 108.800 -0.053 0.000 2.562 60 G HA2 0.525 4.485 3.960 0.000 0.000 0.275 60 G HA3 0.525 4.485 3.960 0.000 0.000 0.275 60 G C 0.517 175.323 174.900 -0.158 0.000 1.196 60 G CA 0.538 45.606 45.100 -0.054 0.000 0.908 60 G HN 0.866 nan 8.290 nan 0.000 0.524 61 T N -2.107 112.311 114.554 -0.226 0.000 3.422 61 T HA 0.166 4.516 4.350 0.000 0.000 0.179 61 T C 1.813 176.284 174.700 -0.381 0.000 0.946 61 T CA 0.022 61.833 62.100 -0.483 0.000 1.025 61 T CB -0.090 68.275 68.868 -0.838 0.000 1.298 61 T HN 0.318 nan 8.240 nan 0.000 0.312 62 K N 0.904 121.054 120.400 -0.416 0.000 2.160 62 K HA 0.013 4.333 4.320 0.000 0.000 0.206 62 K C 0.924 177.157 176.600 -0.611 0.000 1.047 62 K CA 1.658 57.618 56.287 -0.545 0.000 0.930 62 K CB -0.329 31.640 32.500 -0.884 0.000 0.720 62 K HN 0.417 nan 8.250 nan 0.000 0.450 63 F N -0.170 119.775 119.950 -0.007 0.000 2.654 63 F HA 0.215 4.742 4.527 0.000 0.000 0.303 63 F C 0.049 175.844 175.800 -0.008 0.000 1.099 63 F CA -0.789 57.212 58.000 0.001 0.000 1.270 63 F CB 0.275 39.276 39.000 0.003 0.000 1.024 63 F HN -0.139 nan 8.300 nan 0.000 0.548 64 L N 1.880 123.154 121.223 0.084 0.000 2.255 64 L HA 0.498 4.838 4.340 0.000 0.000 0.289 64 L C 0.478 177.383 176.870 0.058 0.000 1.046 64 L CA -0.662 54.221 54.840 0.071 0.000 0.816 64 L CB 0.416 42.498 42.059 0.039 0.000 1.197 64 L HN 0.118 nan 8.230 nan 0.000 0.427 65 S N 4.323 120.045 115.700 0.037 0.000 2.592 65 S HA 0.615 5.086 4.470 0.000 0.000 0.271 65 S C -0.475 174.148 174.600 0.038 0.000 1.326 65 S CA -0.282 57.892 58.200 -0.044 0.000 1.024 65 S CB 0.835 64.019 63.200 -0.027 0.000 0.921 65 S HN 0.643 nan 8.310 nan 0.000 0.527 66 Y N -1.095 119.264 120.300 0.098 0.000 2.677 66 Y HA 0.825 5.376 4.550 0.000 0.000 0.334 66 Y C -1.055 174.938 175.900 0.155 0.000 1.154 66 Y CA -1.593 56.568 58.100 0.101 0.000 1.070 66 Y CB 0.792 39.305 38.460 0.088 0.000 1.294 66 Y HN 0.650 nan 8.280 nan 0.000 0.475 67 K N 1.275 121.930 120.400 0.424 0.000 2.267 67 K HA 0.740 5.060 4.320 0.000 0.000 0.246 67 K C -1.709 175.178 176.600 0.478 0.000 0.954 67 K CA -0.648 55.827 56.287 0.313 0.000 0.824 67 K CB 2.382 34.962 32.500 0.133 0.000 1.167 67 K HN 0.675 nan 8.250 nan 0.000 0.431 68 F N -1.887 118.178 119.950 0.192 0.000 2.654 68 F HA 0.633 5.160 4.527 0.000 0.000 0.308 68 F C -0.934 174.924 175.800 0.096 0.000 1.108 68 F CA -0.954 57.138 58.000 0.153 0.000 0.957 68 F CB 1.303 40.428 39.000 0.208 0.000 1.309 68 F HN 0.510 nan 8.300 nan 0.000 0.446 69 S N 1.547 117.324 115.700 0.128 0.000 2.648 69 S HA 0.829 5.299 4.470 0.000 0.000 0.305 69 S C -1.398 173.288 174.600 0.142 0.000 1.094 69 S CA -0.680 57.520 58.200 -0.001 0.000 0.983 69 S CB 2.093 65.304 63.200 0.018 0.000 1.101 69 S HN 1.172 nan 8.310 nan 0.000 0.514 70 N N -0.533 118.213 118.700 0.077 0.000 2.396 70 N HA 0.386 5.127 4.740 0.000 0.000 0.275 70 N C -1.977 173.571 175.510 0.064 0.000 1.218 70 N CA -0.595 52.529 53.050 0.124 0.000 0.812 70 N CB 1.939 40.541 38.487 0.191 0.000 1.592 70 N HN 0.572 nan 8.380 nan 0.000 0.480 71 S N 0.415 116.152 115.700 0.061 0.000 2.664 71 S HA 0.597 5.067 4.470 0.000 0.000 0.262 71 S C 0.625 175.249 174.600 0.039 0.000 1.229 71 S CA 0.659 58.882 58.200 0.039 0.000 1.151 71 S CB -0.646 62.573 63.200 0.031 0.000 1.054 71 S HN 1.275 nan 8.310 nan 0.000 0.483 72 G N 4.071 112.893 108.800 0.037 0.000 2.557 72 G HA2 -0.270 3.690 3.960 0.000 0.000 0.292 72 G HA3 -0.270 3.690 3.960 0.000 0.000 0.292 72 G C 0.872 175.798 174.900 0.044 0.000 1.162 72 G CA 0.440 45.559 45.100 0.033 0.000 0.964 72 G HN 1.029 nan 8.290 nan 0.000 0.541 73 S N 1.677 117.398 115.700 0.034 0.000 2.540 73 S HA 0.250 4.720 4.470 0.000 0.000 0.218 73 S C 0.786 175.408 174.600 0.036 0.000 0.977 73 S CA -0.067 58.153 58.200 0.033 0.000 0.918 73 S CB 0.073 63.283 63.200 0.016 0.000 0.806 73 S HN 0.517 nan 8.310 nan 0.000 0.496 74 R N 1.465 121.990 120.500 0.042 0.000 2.234 74 R HA 0.404 4.744 4.340 0.000 0.000 0.324 74 R C -0.772 175.573 176.300 0.075 0.000 1.054 74 R CA -0.111 56.014 56.100 0.041 0.000 0.912 74 R CB 0.121 30.441 30.300 0.033 0.000 1.030 74 R HN 0.147 nan 8.270 nan 0.000 0.455 75 I N 1.069 121.680 120.570 0.069 0.000 2.460 75 I HA 0.253 4.423 4.170 0.000 0.000 0.298 75 I C 0.323 176.498 176.117 0.097 0.000 0.989 75 I CA 0.023 61.397 61.300 0.123 0.000 1.173 75 I CB 2.126 40.154 38.000 0.046 0.000 1.338 75 I HN 0.364 nan 8.210 nan 0.000 0.456 76 T N 4.444 119.092 114.554 0.157 0.000 2.890 76 T HA 0.296 4.646 4.350 0.000 0.000 0.295 76 T C -0.719 174.071 174.700 0.150 0.000 0.993 76 T CA -0.335 61.829 62.100 0.107 0.000 0.979 76 T CB 0.575 69.493 68.868 0.084 0.000 0.967 76 T HN 0.507 nan 8.240 nan 0.000 0.441 77 c N 3.575 122.225 118.600 0.085 0.000 2.637 77 c HA 0.687 5.257 4.570 0.000 0.000 0.418 77 c C 1.476 175.618 174.090 0.087 0.000 1.319 77 c CA -0.619 55.762 56.329 0.087 0.000 1.949 77 c CB -0.798 41.692 42.510 -0.033 0.000 2.639 77 c HN 1.009 nan 8.230 nan 0.000 0.594 78 A N 3.065 125.958 122.820 0.122 0.000 2.313 78 A HA 0.477 4.797 4.320 0.000 0.000 0.261 78 A C 0.117 177.736 177.584 0.058 0.000 1.090 78 A CA -0.388 51.702 52.037 0.087 0.000 0.807 78 A CB 0.243 19.302 19.000 0.099 0.000 1.055 78 A HN 0.889 nan 8.150 nan 0.000 0.492 79 K N 0.604 121.029 120.400 0.043 0.000 2.379 79 K HA 0.306 4.626 4.320 0.000 0.000 0.284 79 K C 0.081 176.703 176.600 0.037 0.000 1.044 79 K CA 0.462 56.767 56.287 0.030 0.000 0.974 79 K CB 0.043 32.556 32.500 0.023 0.000 0.962 79 K HN 0.826 nan 8.250 nan 0.000 0.474 80 Q N 1.696 121.515 119.800 0.032 0.000 2.907 80 Q HA 0.181 4.521 4.340 0.000 0.000 0.310 80 Q C -1.448 174.567 176.000 0.026 0.000 0.861 80 Q CA -1.187 54.639 55.803 0.038 0.000 0.769 80 Q CB 0.098 28.875 28.738 0.065 0.000 1.465 80 Q HN 0.535 nan 8.270 nan 0.000 0.449 81 D N 1.214 121.631 120.400 0.028 0.000 2.563 81 D HA -0.071 4.569 4.640 0.000 0.000 0.229 81 D C 0.844 177.149 176.300 0.007 0.000 1.159 81 D CA 1.049 55.059 54.000 0.017 0.000 0.869 81 D CB 0.511 41.324 40.800 0.022 0.000 1.203 81 D HN 0.602 nan 8.370 nan 0.000 0.478 82 S N 0.594 116.293 115.700 -0.002 0.000 2.383 82 S HA -0.208 4.262 4.470 0.000 0.000 0.229 82 S C 1.796 176.382 174.600 -0.023 0.000 1.030 82 S CA 1.100 59.292 58.200 -0.014 0.000 1.002 82 S CB -0.230 62.961 63.200 -0.015 0.000 0.829 82 S HN 0.683 nan 8.310 nan 0.000 0.467 83 c N 1.220 119.809 118.600 -0.017 0.000 2.453 83 c HA 0.132 4.702 4.570 0.000 0.000 0.277 83 c C 2.835 176.910 174.090 -0.025 0.000 1.262 83 c CA 0.574 56.886 56.329 -0.028 0.000 1.718 83 c CB -1.325 41.172 42.510 -0.021 0.000 2.031 83 c HN 0.620 nan 8.230 nan 0.000 0.480 84 R N 0.512 121.020 120.500 0.012 0.000 2.081 84 R HA -0.143 4.197 4.340 0.000 0.000 0.235 84 R C 2.497 178.790 176.300 -0.011 0.000 1.131 84 R CA 1.715 57.852 56.100 0.061 0.000 0.960 84 R CB -0.544 29.819 30.300 0.106 0.000 0.856 84 R HN 0.533 nan 8.270 nan 0.000 0.436 85 S N 0.591 116.273 115.700 -0.030 0.000 2.355 85 S HA -0.168 4.302 4.470 0.000 0.000 0.222 85 S C 1.907 176.434 174.600 -0.122 0.000 1.031 85 S CA 1.185 59.345 58.200 -0.068 0.000 0.993 85 S CB 0.057 63.237 63.200 -0.033 0.000 0.859 85 S HN 0.313 nan 8.310 nan 0.000 0.453 86 Q N -0.133 119.607 119.800 -0.100 0.000 2.172 86 Q HA -0.026 4.314 4.340 0.000 0.000 0.200 86 Q C 2.150 178.062 176.000 -0.147 0.000 0.964 86 Q CA 1.203 56.941 55.803 -0.107 0.000 0.855 86 Q CB -0.241 28.450 28.738 -0.080 0.000 0.918 86 Q HN 0.493 nan 8.270 nan 0.000 0.444 87 L N 0.233 121.354 121.223 -0.169 0.000 2.027 87 L HA -0.161 4.179 4.340 0.000 0.000 0.206 87 L C 2.300 178.957 176.870 -0.355 0.000 1.074 87 L CA 1.723 56.446 54.840 -0.195 0.000 0.745 87 L CB -1.016 40.973 42.059 -0.116 0.000 0.898 87 L HN 0.322 nan 8.230 nan 0.000 0.433 88 c N 0.102 118.294 118.600 -0.680 0.000 2.413 88 c HA -0.131 4.439 4.570 0.000 0.000 0.276 88 c C 2.677 176.478 174.090 -0.481 0.000 1.248 88 c CA 1.055 56.726 56.329 -1.097 0.000 1.742 88 c CB -0.936 40.983 42.510 -0.985 0.000 2.017 88 c HN 0.623 nan 8.230 nan 0.000 0.481 89 E N -0.354 119.672 120.200 -0.290 0.000 2.208 89 E HA -0.127 4.223 4.350 0.000 0.000 0.193 89 E C 2.263 178.783 176.600 -0.133 0.000 0.988 89 E CA 1.203 57.498 56.400 -0.176 0.000 0.828 89 E CB -0.542 29.083 29.700 -0.125 0.000 0.763 89 E HN 0.764 nan 8.360 nan 0.000 0.478 90 c N 1.224 119.757 118.600 -0.113 0.000 2.453 90 c HA -0.111 4.459 4.570 0.000 0.000 0.277 90 c C 2.274 176.372 174.090 0.012 0.000 1.262 90 c CA 0.669 56.979 56.329 -0.032 0.000 1.718 90 c CB -0.675 41.845 42.510 0.016 0.000 2.031 90 c HN 0.387 nan 8.230 nan 0.000 0.480 91 D N 0.493 120.877 120.400 -0.027 0.000 2.144 91 D HA -0.133 4.507 4.640 0.000 0.000 0.199 91 D C 2.168 178.433 176.300 -0.059 0.000 0.984 91 D CA 1.064 55.014 54.000 -0.084 0.000 0.834 91 D CB -0.430 40.384 40.800 0.023 0.000 0.955 91 D HN 0.548 nan 8.370 nan 0.000 0.465 92 K N 0.658 120.982 120.400 -0.127 0.000 2.025 92 K HA -0.071 4.249 4.320 0.000 0.000 0.207 92 K C 2.031 178.551 176.600 -0.132 0.000 1.049 92 K CA 1.233 57.440 56.287 -0.134 0.000 0.933 92 K CB -0.078 32.335 32.500 -0.144 0.000 0.714 92 K HN 0.021 nan 8.250 nan 0.000 0.438 93 A N 1.155 123.898 122.820 -0.127 0.000 1.917 93 A HA -0.159 4.161 4.320 0.000 0.000 0.219 93 A C 2.327 179.781 177.584 -0.218 0.000 1.182 93 A CA 2.118 54.072 52.037 -0.138 0.000 0.633 93 A CB -0.810 18.125 19.000 -0.108 0.000 0.819 93 A HN 0.534 nan 8.150 nan 0.000 0.448 94 A N -0.498 122.150 122.820 -0.285 0.000 1.897 94 A HA 0.294 4.614 4.320 0.000 0.000 0.215 94 A C 2.495 179.655 177.584 -0.707 0.000 1.181 94 A CA 1.716 53.407 52.037 -0.578 0.000 0.620 94 A CB -0.963 17.572 19.000 -0.775 0.000 0.821 94 A HN 1.043 nan 8.150 nan 0.000 0.443 95 A N 0.040 122.653 122.820 -0.345 0.000 1.908 95 A HA -0.138 4.182 4.320 0.000 0.000 0.218 95 A C 2.424 179.892 177.584 -0.193 0.000 1.181 95 A CA 2.610 54.501 52.037 -0.244 0.000 0.627 95 A CB -1.369 17.554 19.000 -0.128 0.000 0.818 95 A HN 0.734 nan 8.150 nan 0.000 0.445 96 T N -3.609 110.840 114.554 -0.174 0.000 2.942 96 T HA -0.157 4.193 4.350 0.000 0.000 0.265 96 T C 1.931 176.561 174.700 -0.116 0.000 1.062 96 T CA 1.222 63.255 62.100 -0.112 0.000 1.139 96 T CB -1.166 67.649 68.868 -0.089 0.000 0.883 96 T HN 0.465 nan 8.240 nan 0.000 0.468 97 c N 0.548 119.025 118.600 -0.205 0.000 2.429 97 c HA 0.045 4.615 4.570 0.000 0.000 0.277 97 c C 2.309 176.355 174.090 -0.074 0.000 1.262 97 c CA 0.203 56.426 56.329 -0.177 0.000 1.733 97 c CB -1.933 40.410 42.510 -0.279 0.000 2.010 97 c HN 0.506 nan 8.230 nan 0.000 0.483 98 F N 1.975 121.819 119.950 -0.177 0.000 2.102 98 F HA 0.003 4.530 4.527 0.000 0.000 0.298 98 F C 2.651 178.399 175.800 -0.088 0.000 1.105 98 F CA 1.321 59.197 58.000 -0.206 0.000 1.239 98 F CB -1.587 37.104 39.000 -0.515 0.000 0.991 98 F HN 0.293 nan 8.300 nan 0.000 0.474 99 A N 0.035 122.916 122.820 0.102 0.000 1.883 99 A HA -0.221 4.099 4.320 0.000 0.000 0.217 99 A C 2.370 179.981 177.584 0.045 0.000 1.186 99 A CA 1.727 53.796 52.037 0.053 0.000 0.624 99 A CB -0.791 18.216 19.000 0.011 0.000 0.822 99 A HN 0.306 nan 8.150 nan 0.000 0.444 100 R N -0.458 120.060 120.500 0.029 0.000 2.193 100 R HA -0.041 4.299 4.340 0.000 0.000 0.229 100 R C 0.388 176.716 176.300 0.046 0.000 1.110 100 R CA 1.185 57.300 56.100 0.024 0.000 0.988 100 R CB -0.111 30.191 30.300 0.002 0.000 0.871 100 R HN 0.498 nan 8.270 nan 0.000 0.458 101 N N 0.121 118.868 118.700 0.079 0.000 2.275 101 N HA 0.024 4.764 4.740 0.000 0.000 0.236 101 N C 0.537 176.127 175.510 0.134 0.000 1.154 101 N CA 0.035 53.146 53.050 0.102 0.000 0.866 101 N CB 0.724 39.282 38.487 0.117 0.000 1.093 101 N HN 0.109 nan 8.380 nan 0.000 0.515 102 K N 0.725 121.190 120.400 0.109 0.000 2.209 102 K HA -0.070 4.250 4.320 0.000 0.000 0.204 102 K C 1.640 178.298 176.600 0.098 0.000 1.048 102 K CA 1.258 57.601 56.287 0.093 0.000 0.940 102 K CB 0.126 32.642 32.500 0.027 0.000 0.729 102 K HN 0.288 nan 8.250 nan 0.000 0.451 103 T N -2.013 112.590 114.554 0.082 0.000 2.915 103 T HA -0.084 4.266 4.350 0.000 0.000 0.269 103 T C 1.695 176.456 174.700 0.101 0.000 1.071 103 T CA 1.521 63.666 62.100 0.074 0.000 1.132 103 T CB -0.295 68.605 68.868 0.052 0.000 0.878 103 T HN 0.202 nan 8.240 nan 0.000 0.479 104 T N -2.137 112.494 114.554 0.127 0.000 3.092 104 T HA 0.256 4.606 4.350 0.000 0.000 0.258 104 T C 0.204 175.023 174.700 0.197 0.000 1.031 104 T CA -0.868 61.313 62.100 0.137 0.000 0.925 104 T CB -0.918 68.019 68.868 0.115 0.000 1.036 104 T HN 0.458 nan 8.240 nan 0.000 0.544 105 Y N 2.844 123.191 120.300 0.080 0.000 2.721 105 Y HA 0.191 4.741 4.550 0.000 0.000 0.329 105 Y C 0.266 176.254 175.900 0.148 0.000 1.211 105 Y CA -0.224 57.938 58.100 0.102 0.000 1.512 105 Y CB 0.087 38.539 38.460 -0.012 0.000 1.249 105 Y HN 0.256 nan 8.280 nan 0.000 0.549 106 N N 5.710 124.406 118.700 -0.007 0.000 2.476 106 N HA 0.144 4.884 4.740 0.000 0.000 0.257 106 N C 0.463 175.834 175.510 -0.231 0.000 0.970 106 N CA -0.580 52.419 53.050 -0.084 0.000 0.938 106 N CB 0.774 39.154 38.487 -0.179 0.000 1.144 106 N HN 0.713 nan 8.380 nan 0.000 0.500 107 K N 1.731 122.096 120.400 -0.058 0.000 2.360 107 K HA -0.156 4.164 4.320 0.000 0.000 0.201 107 K C 1.401 177.929 176.600 -0.121 0.000 1.046 107 K CA 1.068 57.346 56.287 -0.016 0.000 0.945 107 K CB 0.137 32.687 32.500 0.083 0.000 0.750 107 K HN 0.578 nan 8.250 nan 0.000 0.464 108 K N -1.045 119.203 120.400 -0.253 0.000 2.439 108 K HA -0.119 4.201 4.320 0.000 0.000 0.197 108 K C 0.848 177.304 176.600 -0.240 0.000 1.041 108 K CA 1.223 57.351 56.287 -0.265 0.000 0.970 108 K CB 0.029 32.303 32.500 -0.376 0.000 0.773 108 K HN 0.231 nan 8.250 nan 0.000 0.479 109 Y N 0.595 120.712 120.300 -0.306 0.000 2.467 109 Y HA 0.132 4.682 4.550 0.000 0.000 0.250 109 Y C 2.329 177.806 175.900 -0.705 0.000 1.155 109 Y CA -0.628 57.147 58.100 -0.541 0.000 1.249 109 Y CB 0.412 38.251 38.460 -1.035 0.000 1.146 109 Y HN 0.143 nan 8.280 nan 0.000 0.524 110 Q N 0.569 120.146 119.800 -0.372 0.000 2.077 110 Q HA -0.220 4.120 4.340 0.000 0.000 0.206 110 Q C -0.087 175.712 176.000 -0.335 0.000 0.989 110 Q CA 1.852 57.461 55.803 -0.325 0.000 0.853 110 Q CB -0.052 28.486 28.738 -0.335 0.000 0.907 110 Q HN 0.540 nan 8.270 nan 0.000 0.418 111 Y N -0.611 119.749 120.300 0.100 0.000 2.685 111 Y HA 0.221 4.771 4.550 0.000 0.000 0.339 111 Y C -1.216 174.741 175.900 0.094 0.000 0.961 111 Y CA -0.937 57.225 58.100 0.104 0.000 1.330 111 Y CB -0.013 38.455 38.460 0.012 0.000 1.269 111 Y HN 0.106 nan 8.280 nan 0.000 0.566 112 Y N 0.868 121.233 120.300 0.108 0.000 2.496 112 Y HA 0.189 4.739 4.550 0.000 0.000 0.334 112 Y C 0.897 176.858 175.900 0.103 0.000 1.080 112 Y CA 0.074 58.233 58.100 0.098 0.000 1.355 112 Y CB 0.589 39.071 38.460 0.037 0.000 1.193 112 Y HN 0.110 nan 8.280 nan 0.000 0.523 113 S N 4.900 120.519 115.700 -0.136 0.000 2.510 113 S HA 0.013 4.484 4.470 0.000 0.000 0.279 113 S C 1.040 175.587 174.600 -0.089 0.000 1.284 113 S CA -0.672 57.450 58.200 -0.129 0.000 1.059 113 S CB 0.154 63.181 63.200 -0.287 0.000 0.901 113 S HN 0.807 nan 8.310 nan 0.000 0.491 114 N N 3.783 122.490 118.700 0.011 0.000 2.364 114 N HA -0.107 4.633 4.740 0.000 0.000 0.183 114 N C 1.732 177.226 175.510 -0.026 0.000 1.022 114 N CA 0.721 53.797 53.050 0.044 0.000 0.883 114 N CB -0.090 38.421 38.487 0.041 0.000 0.965 114 N HN 0.740 nan 8.380 nan 0.000 0.438 115 K N 0.127 120.431 120.400 -0.161 0.000 2.360 115 K HA -0.120 4.200 4.320 0.000 0.000 0.201 115 K C 0.443 176.968 176.600 -0.126 0.000 1.046 115 K CA 1.280 57.458 56.287 -0.182 0.000 0.945 115 K CB -0.378 31.948 32.500 -0.290 0.000 0.750 115 K HN 0.458 nan 8.250 nan 0.000 0.464 116 H N -0.367 118.698 119.070 -0.009 0.000 2.551 116 H HA 0.196 4.752 4.556 0.000 0.000 0.271 116 H C -0.075 175.347 175.328 0.157 0.000 0.984 116 H CA -0.915 55.141 56.048 0.014 0.000 1.164 116 H CB 0.369 30.037 29.762 -0.156 0.000 1.437 116 H HN 0.123 nan 8.280 nan 0.000 0.550 117 c N 2.669 121.418 118.600 0.249 0.000 2.415 117 c HA 0.395 4.965 4.570 0.000 0.000 0.369 117 c C 0.602 174.754 174.090 0.104 0.000 1.279 117 c CA -0.537 55.905 56.329 0.188 0.000 1.886 117 c CB -0.251 42.318 42.510 0.099 0.000 2.468 117 c HN 0.534 nan 8.230 nan 0.000 0.553 118 R N 1.699 122.253 120.500 0.090 0.000 2.922 118 R HA 0.828 5.168 4.340 0.000 0.000 0.256 118 R C -0.030 176.300 176.300 0.049 0.000 1.138 118 R CA -0.284 55.854 56.100 0.063 0.000 0.995 118 R CB 1.574 31.913 30.300 0.064 0.000 1.226 118 R HN 1.016 nan 8.270 nan 0.000 0.481 119 G N 0.324 109.149 108.800 0.042 0.000 2.525 119 G HA2 -0.189 3.771 3.960 0.000 0.000 0.685 119 G HA3 -0.189 3.771 3.960 0.000 0.000 0.685 119 G C -0.866 174.057 174.900 0.039 0.000 1.290 119 G CA -0.512 44.609 45.100 0.036 0.000 0.915 119 G HN 0.660 nan 8.290 nan 0.000 0.548 120 S N -0.597 115.123 115.700 0.033 0.000 2.548 120 S HA 0.609 5.079 4.470 0.000 0.000 0.277 120 S C 0.392 175.021 174.600 0.049 0.000 1.315 120 S CA 0.263 58.483 58.200 0.034 0.000 1.050 120 S CB 1.490 64.702 63.200 0.021 0.000 0.918 120 S HN 1.137 nan 8.310 nan 0.000 0.497 121 T N 5.105 119.695 114.554 0.059 0.000 2.780 121 T HA 0.392 4.742 4.350 0.000 0.000 0.294 121 T C -1.997 172.730 174.700 0.045 0.000 0.949 121 T CA -0.903 61.252 62.100 0.091 0.000 1.074 121 T CB 0.207 69.138 68.868 0.106 0.000 0.910 121 T HN 0.580 nan 8.240 nan 0.000 0.501 122 P HA 0.249 nan 4.420 nan 0.000 0.271 122 P C -0.307 176.978 177.300 -0.025 0.000 1.218 122 P CA -0.607 62.474 63.100 -0.032 0.000 0.780 122 P CB 0.843 32.488 31.700 -0.092 0.000 0.901 123 R N 1.388 121.875 120.500 -0.022 0.000 2.691 123 R HA 0.678 5.018 4.340 0.000 0.000 0.259 123 R C -0.203 176.079 176.300 -0.030 0.000 1.048 123 R CA -0.727 55.363 56.100 -0.017 0.000 1.086 123 R CB -0.195 30.100 30.300 -0.009 0.000 1.166 123 R HN 0.340 nan 8.270 nan 0.000 0.526 124 c N 0.000 118.585 118.600 -0.025 0.000 2.653 124 c HA 0.000 4.570 4.570 0.000 0.000 0.325 124 c CA 0.000 56.310 56.329 -0.032 0.000 1.963 124 c CB 0.000 42.492 42.510 -0.030 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568