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 1ayp_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 0.000 175.579 175.510 0.115 0.000 1.280 1 N CA 0.000 53.081 53.050 0.052 0.000 0.885 1 N CB 0.000 38.473 38.487 -0.024 0.000 1.341 2 L N 1.743 123.004 121.223 0.062 0.000 2.291 2 L HA 0.021 4.361 4.340 0.000 0.000 0.214 2 L C 1.955 178.950 176.870 0.208 0.000 1.120 2 L CA 0.663 55.607 54.840 0.173 0.000 0.799 2 L CB -0.074 42.019 42.059 0.057 0.000 0.925 2 L HN 0.407 nan 8.230 nan 0.000 0.446 3 V N -0.014 119.987 119.914 0.144 0.000 2.283 3 V HA -0.224 3.897 4.120 0.000 0.000 0.243 3 V C 2.175 178.401 176.094 0.220 0.000 1.039 3 V CA 1.679 64.076 62.300 0.162 0.000 1.016 3 V CB -0.643 31.239 31.823 0.100 0.000 0.650 3 V HN 0.471 nan 8.190 nan 0.000 0.449 4 N N 0.297 119.089 118.700 0.153 0.000 2.060 4 N HA -0.226 4.515 4.740 0.000 0.000 0.195 4 N C 1.720 177.374 175.510 0.240 0.000 1.028 4 N CA 1.705 54.852 53.050 0.161 0.000 0.861 4 N CB -0.711 37.632 38.487 -0.239 0.000 1.029 4 N HN 0.406 nan 8.380 nan 0.000 0.428 5 F N 2.271 122.278 119.950 0.096 0.000 2.095 5 F HA -0.191 4.336 4.527 0.000 0.000 0.298 5 F C 2.573 178.403 175.800 0.050 0.000 1.104 5 F CA 1.391 59.430 58.000 0.065 0.000 1.232 5 F CB -1.092 37.971 39.000 0.104 0.000 0.987 5 F HN 0.271 nan 8.300 nan 0.000 0.475 6 H N 1.256 120.374 119.070 0.079 0.000 2.290 6 H HA -0.152 4.404 4.556 0.000 0.000 0.298 6 H C 2.252 177.590 175.328 0.017 0.000 1.087 6 H CA 2.210 58.236 56.048 -0.037 0.000 1.291 6 H CB -0.011 29.764 29.762 0.022 0.000 1.369 6 H HN 0.252 nan 8.280 nan 0.000 0.492 7 R N -0.223 120.315 120.500 0.063 0.000 2.115 7 R HA -0.088 4.252 4.340 0.000 0.000 0.226 7 R C 2.638 178.994 176.300 0.093 0.000 1.100 7 R CA 0.982 57.130 56.100 0.080 0.000 0.980 7 R CB -0.417 30.027 30.300 0.240 0.000 0.875 7 R HN 0.354 nan 8.270 nan 0.000 0.445 8 M N 0.973 120.633 119.600 0.101 0.000 2.106 8 M HA -0.175 4.306 4.480 0.000 0.000 0.259 8 M C 2.131 178.410 176.300 -0.036 0.000 1.068 8 M CA 1.816 57.125 55.300 0.016 0.000 1.100 8 M CB -0.057 32.503 32.600 -0.067 0.000 1.351 8 M HN 0.087 nan 8.290 nan 0.000 0.404 9 I N -0.915 119.570 120.570 -0.141 0.000 2.286 9 I HA -0.255 3.915 4.170 0.000 0.000 0.245 9 I C 2.334 178.378 176.117 -0.122 0.000 1.104 9 I CA 0.842 62.041 61.300 -0.169 0.000 1.397 9 I CB -0.518 37.304 38.000 -0.296 0.000 1.072 9 I HN 0.192 nan 8.210 nan 0.000 0.417 10 K N 1.803 122.099 120.400 -0.173 0.000 2.032 10 K HA -0.163 4.157 4.320 0.000 0.000 0.209 10 K C 1.978 178.553 176.600 -0.043 0.000 1.048 10 K CA 1.720 57.935 56.287 -0.120 0.000 0.927 10 K CB -0.652 31.769 32.500 -0.131 0.000 0.712 10 K HN 0.188 nan 8.250 nan 0.000 0.441 11 L N 0.148 121.368 121.223 -0.005 0.000 2.013 11 L HA -0.270 4.070 4.340 0.000 0.000 0.212 11 L C 2.466 179.342 176.870 0.009 0.000 1.073 11 L CA 2.245 57.099 54.840 0.023 0.000 0.753 11 L CB -1.134 40.966 42.059 0.069 0.000 0.890 11 L HN 0.458 nan 8.230 nan 0.000 0.432 12 T N -5.461 109.092 114.554 -0.001 0.000 2.978 12 T HA -0.062 4.289 4.350 0.000 0.000 0.262 12 T C 1.545 176.242 174.700 -0.004 0.000 1.063 12 T CA 1.144 63.242 62.100 -0.003 0.000 1.140 12 T CB -0.297 68.562 68.868 -0.014 0.000 0.886 12 T HN 0.462 nan 8.240 nan 0.000 0.470 13 T N -3.226 111.323 114.554 -0.008 0.000 3.004 13 T HA 0.502 4.852 4.350 0.000 0.000 0.266 13 T C 1.934 176.619 174.700 -0.025 0.000 0.986 13 T CA 0.619 62.718 62.100 -0.003 0.000 0.902 13 T CB -0.111 68.779 68.868 0.036 0.000 1.118 13 T HN 0.767 nan 8.240 nan 0.000 0.522 14 G N 2.263 111.045 108.800 -0.029 0.000 2.205 14 G HA2 -0.284 3.676 3.960 0.000 0.000 0.269 14 G HA3 -0.284 3.676 3.960 0.000 0.000 0.269 14 G C 0.138 175.009 174.900 -0.048 0.000 0.977 14 G CA 0.628 45.707 45.100 -0.035 0.000 0.652 14 G HN 0.641 nan 8.290 nan 0.000 0.539 15 K N 0.235 120.604 120.400 -0.052 0.000 2.098 15 K HA 0.430 4.750 4.320 0.000 0.000 0.257 15 K C -0.150 176.424 176.600 -0.043 0.000 0.999 15 K CA -0.725 55.520 56.287 -0.069 0.000 0.924 15 K CB 0.950 33.395 32.500 -0.092 0.000 1.028 15 K HN 0.079 nan 8.250 nan 0.000 0.466 16 E N 1.280 121.473 120.200 -0.011 0.000 1.865 16 E HA 0.117 4.467 4.350 0.000 0.000 0.269 16 E C 0.636 177.291 176.600 0.093 0.000 1.177 16 E CA -0.062 56.388 56.400 0.082 0.000 0.932 16 E CB 0.409 30.173 29.700 0.107 0.000 1.066 16 E HN 0.634 nan 8.360 nan 0.000 0.405 17 A N 3.818 126.673 122.820 0.058 0.000 1.997 17 A HA -0.309 4.011 4.320 0.000 0.000 0.221 17 A C 2.158 179.831 177.584 0.148 0.000 1.172 17 A CA 2.170 54.276 52.037 0.114 0.000 0.645 17 A CB -0.514 18.441 19.000 -0.075 0.000 0.813 17 A HN 0.628 nan 8.150 nan 0.000 0.454 18 A N -1.299 121.645 122.820 0.206 0.000 1.908 18 A HA 0.005 4.325 4.320 0.000 0.000 0.218 18 A C 2.007 179.654 177.584 0.105 0.000 1.181 18 A CA 1.889 54.000 52.037 0.122 0.000 0.627 18 A CB -0.361 18.706 19.000 0.112 0.000 0.818 18 A HN 0.436 nan 8.150 nan 0.000 0.445 19 L N -0.625 120.692 121.223 0.156 0.000 2.316 19 L HA 0.082 4.422 4.340 0.000 0.000 0.207 19 L C 2.616 179.499 176.870 0.022 0.000 1.070 19 L CA 1.877 56.858 54.840 0.235 0.000 0.820 19 L CB -0.680 41.536 42.059 0.263 0.000 0.992 19 L HN 0.337 nan 8.230 nan 0.000 0.466 20 S N -1.132 114.512 115.700 -0.094 0.000 2.402 20 S HA -0.129 4.342 4.470 0.000 0.000 0.229 20 S C 1.347 175.669 174.600 -0.463 0.000 1.021 20 S CA 1.262 59.277 58.200 -0.309 0.000 0.974 20 S CB -0.266 62.576 63.200 -0.597 0.000 0.800 20 S HN 0.416 nan 8.310 nan 0.000 0.484 21 Y N 0.285 120.556 120.300 -0.049 0.000 2.432 21 Y HA 0.396 4.947 4.550 0.000 0.000 0.252 21 Y C 2.271 178.107 175.900 -0.108 0.000 1.097 21 Y CA -0.550 57.464 58.100 -0.144 0.000 1.250 21 Y CB -0.607 37.602 38.460 -0.418 0.000 1.245 21 Y HN 0.242 nan 8.280 nan 0.000 0.522 22 G N 0.025 108.782 108.800 -0.072 0.000 2.450 22 G HA2 -0.230 3.730 3.960 0.000 0.000 0.220 22 G HA3 -0.230 3.730 3.960 0.000 0.000 0.220 22 G C 0.922 175.447 174.900 -0.625 0.000 1.130 22 G CA 1.299 46.128 45.100 -0.451 0.000 0.760 22 G HN 0.383 nan 8.290 nan 0.000 0.557 23 F N -2.569 117.459 119.950 0.130 0.000 2.798 23 F HA 0.371 4.898 4.527 0.000 0.000 0.328 23 F C 0.269 176.143 175.800 0.124 0.000 1.098 23 F CA -1.750 56.337 58.000 0.145 0.000 1.172 23 F CB -0.093 39.037 39.000 0.216 0.000 1.072 23 F HN -0.051 nan 8.300 nan 0.000 0.555 24 Y N 3.062 123.411 120.300 0.081 0.000 2.852 24 Y HA 0.278 4.828 4.550 0.000 0.000 0.343 24 Y C 1.162 177.086 175.900 0.040 0.000 1.280 24 Y CA 1.180 59.280 58.100 -0.001 0.000 1.604 24 Y CB -0.477 37.915 38.460 -0.113 0.000 1.216 24 Y HN 0.424 nan 8.280 nan 0.000 0.541 25 G N 3.442 112.122 108.800 -0.201 0.000 2.552 25 G HA2 -0.331 3.630 3.960 0.000 0.000 0.265 25 G HA3 -0.331 3.630 3.960 0.000 0.000 0.265 25 G C 0.962 175.939 174.900 0.128 0.000 1.234 25 G CA -0.177 44.834 45.100 -0.148 0.000 0.944 25 G HN 0.823 nan 8.290 nan 0.000 0.568 26 c N -0.914 117.689 118.600 0.006 0.000 2.519 26 c HA 0.249 4.819 4.570 0.000 0.000 0.281 26 c C 2.168 176.061 174.090 -0.328 0.000 1.331 26 c CA 1.538 57.803 56.329 -0.106 0.000 1.725 26 c CB -1.166 41.221 42.510 -0.204 0.000 2.079 26 c HN 0.636 nan 8.230 nan 0.000 0.496 27 H N -0.834 118.305 119.070 0.115 0.000 2.562 27 H HA 0.147 4.703 4.556 0.000 0.000 0.267 27 H C 0.589 176.001 175.328 0.141 0.000 0.959 27 H CA 0.377 56.494 56.048 0.114 0.000 1.204 27 H CB -0.045 29.775 29.762 0.097 0.000 1.430 27 H HN 0.398 nan 8.280 nan 0.000 0.545 28 c N 2.318 121.055 118.600 0.229 0.000 2.373 28 c HA 0.614 5.184 4.570 0.000 0.000 0.354 28 c C 1.334 175.517 174.090 0.155 0.000 1.249 28 c CA 0.136 56.600 56.329 0.225 0.000 1.784 28 c CB -0.365 42.306 42.510 0.269 0.000 2.408 28 c HN 0.786 nan 8.230 nan 0.000 0.542 29 G N 2.176 111.050 108.800 0.125 0.000 2.325 29 G HA2 0.152 4.112 3.960 0.000 0.000 0.285 29 G HA3 0.152 4.112 3.960 0.000 0.000 0.285 29 G C -1.095 173.858 174.900 0.087 0.000 1.303 29 G CA -0.759 44.370 45.100 0.049 0.000 0.970 29 G HN 0.557 nan 8.290 nan 0.000 0.490 30 V N 2.261 122.217 119.914 0.070 0.000 2.450 30 V HA 0.464 4.584 4.120 0.000 0.000 0.281 30 V C 1.523 177.676 176.094 0.099 0.000 1.019 30 V CA 2.555 64.912 62.300 0.095 0.000 1.062 30 V CB 0.093 31.975 31.823 0.098 0.000 0.979 30 V HN 2.684 nan 8.190 nan 0.000 0.477 31 G N 4.410 113.273 108.800 0.105 0.000 2.593 31 G HA2 0.354 4.315 3.960 0.000 0.000 0.237 31 G HA3 0.354 4.315 3.960 0.000 0.000 0.237 31 G C 0.142 175.111 174.900 0.116 0.000 1.312 31 G CA -0.393 44.768 45.100 0.101 0.000 0.896 31 G HN 2.141 nan 8.290 nan 0.000 0.574 32 G N -0.921 107.936 108.800 0.095 0.000 2.341 32 G HA2 0.745 4.705 3.960 0.000 0.000 0.300 32 G HA3 0.745 4.705 3.960 0.000 0.000 0.300 32 G C -0.836 174.101 174.900 0.062 0.000 1.706 32 G CA 0.565 45.704 45.100 0.065 0.000 0.916 32 G HN 1.825 nan 8.290 nan 0.000 0.716 33 R N 0.863 121.309 120.500 -0.090 0.000 2.781 33 R HA 0.883 5.223 4.340 0.000 0.000 0.269 33 R C 0.501 176.769 176.300 -0.053 0.000 1.025 33 R CA -0.293 55.813 56.100 0.010 0.000 0.914 33 R CB 1.334 31.639 30.300 0.008 0.000 1.236 33 R HN 2.573 nan 8.270 nan 0.000 0.465 34 G N 0.673 109.513 108.800 0.066 0.000 2.855 34 G HA2 -0.228 3.732 3.960 0.000 0.000 0.352 34 G HA3 -0.228 3.732 3.960 0.000 0.000 0.352 34 G C -0.856 174.152 174.900 0.181 0.000 1.415 34 G CA -0.193 44.955 45.100 0.080 0.000 0.871 34 G HN 0.647 nan 8.290 nan 0.000 0.543 35 S N 1.253 117.034 115.700 0.136 0.000 2.610 35 S HA 0.610 5.080 4.470 0.000 0.000 0.273 35 S C -2.177 172.527 174.600 0.173 0.000 1.274 35 S CA -0.627 57.670 58.200 0.162 0.000 1.023 35 S CB 1.506 64.752 63.200 0.077 0.000 0.962 35 S HN 0.604 nan 8.310 nan 0.000 0.523 36 P HA 0.191 nan 4.420 nan 0.000 0.268 36 P C 0.399 177.702 177.300 0.004 0.000 1.282 36 P CA -0.111 63.095 63.100 0.176 0.000 0.880 36 P CB 0.399 32.172 31.700 0.121 0.000 0.971 37 K N 2.835 123.159 120.400 -0.126 0.000 2.163 37 K HA -0.252 4.068 4.320 0.000 0.000 0.222 37 K C 0.807 177.242 176.600 -0.276 0.000 0.990 37 K CA 2.624 58.674 56.287 -0.396 0.000 0.959 37 K CB -0.354 31.737 32.500 -0.683 0.000 0.882 37 K HN 0.699 nan 8.250 nan 0.000 0.472 38 D N -5.758 114.577 120.400 -0.110 0.000 2.838 38 D HA 0.336 4.977 4.640 0.000 0.000 0.334 38 D C 0.508 176.839 176.300 0.051 0.000 1.315 38 D CA 0.040 54.046 54.000 0.010 0.000 0.917 38 D CB 0.125 40.989 40.800 0.107 0.000 1.435 38 D HN 0.001 nan 8.370 nan 0.000 0.517 39 A N -0.239 122.621 122.820 0.066 0.000 1.917 39 A HA -0.145 4.175 4.320 0.000 0.000 0.219 39 A C 1.943 179.573 177.584 0.078 0.000 1.182 39 A CA 2.778 54.853 52.037 0.064 0.000 0.633 39 A CB -1.371 17.666 19.000 0.062 0.000 0.819 39 A HN 0.614 nan 8.150 nan 0.000 0.448 40 T N -0.565 114.034 114.554 0.074 0.000 2.821 40 T HA -0.118 4.232 4.350 0.000 0.000 0.267 40 T C 1.666 176.431 174.700 0.108 0.000 1.046 40 T CA 1.591 63.715 62.100 0.040 0.000 1.139 40 T CB -0.370 68.364 68.868 -0.223 0.000 0.871 40 T HN 0.542 nan 8.240 nan 0.000 0.454 41 D N 0.720 121.209 120.400 0.148 0.000 2.144 41 D HA -0.005 4.635 4.640 0.000 0.000 0.200 41 D C 2.278 178.677 176.300 0.166 0.000 0.978 41 D CA 0.751 54.877 54.000 0.209 0.000 0.833 41 D CB -0.100 40.813 40.800 0.189 0.000 0.961 41 D HN 0.159 nan 8.370 nan 0.000 0.470 42 R N -0.785 119.774 120.500 0.098 0.000 2.241 42 R HA -0.065 4.276 4.340 0.000 0.000 0.224 42 R C 1.949 178.273 176.300 0.040 0.000 1.101 42 R CA 0.640 56.764 56.100 0.039 0.000 0.995 42 R CB -0.144 30.171 30.300 0.025 0.000 0.870 42 R HN 0.308 nan 8.270 nan 0.000 0.463 43 c N -1.475 117.179 118.600 0.091 0.000 2.505 43 c HA -0.028 4.542 4.570 0.000 0.000 0.279 43 c C 2.683 176.803 174.090 0.050 0.000 1.316 43 c CA -0.105 56.257 56.329 0.055 0.000 1.720 43 c CB -0.602 41.985 42.510 0.129 0.000 2.050 43 c HN 0.619 nan 8.230 nan 0.000 0.493 44 c N 0.371 119.086 118.600 0.193 0.000 2.413 44 c HA -0.109 4.461 4.570 0.000 0.000 0.277 44 c C 2.812 176.970 174.090 0.114 0.000 1.265 44 c CA 1.379 57.830 56.329 0.203 0.000 1.752 44 c CB -1.574 41.114 42.510 0.297 0.000 1.998 44 c HN 0.567 nan 8.230 nan 0.000 0.489 45 V N 1.242 121.159 119.914 0.005 0.000 2.392 45 V HA -0.224 3.896 4.120 0.000 0.000 0.249 45 V C 2.258 178.306 176.094 -0.078 0.000 1.059 45 V CA 2.861 65.065 62.300 -0.160 0.000 1.051 45 V CB -0.750 30.873 31.823 -0.333 0.000 0.658 45 V HN 0.663 nan 8.190 nan 0.000 0.455 46 T N -0.910 113.616 114.554 -0.046 0.000 2.857 46 T HA -0.124 4.226 4.350 0.000 0.000 0.266 46 T C 1.750 176.435 174.700 -0.026 0.000 1.048 46 T CA 1.545 63.617 62.100 -0.046 0.000 1.139 46 T CB -0.484 68.352 68.868 -0.054 0.000 0.874 46 T HN 0.766 nan 8.240 nan 0.000 0.455 47 H N 1.208 120.182 119.070 -0.161 0.000 2.357 47 H HA -0.105 4.451 4.556 0.000 0.000 0.301 47 H C 1.490 176.673 175.328 -0.242 0.000 1.082 47 H CA 1.420 57.307 56.048 -0.268 0.000 1.342 47 H CB 0.122 29.682 29.762 -0.336 0.000 1.389 47 H HN 0.240 nan 8.280 nan 0.000 0.511 48 D N -0.022 120.341 120.400 -0.062 0.000 2.178 48 D HA -0.133 4.507 4.640 0.000 0.000 0.201 48 D C 2.440 178.718 176.300 -0.037 0.000 0.980 48 D CA 0.846 54.806 54.000 -0.066 0.000 0.842 48 D CB -0.689 40.131 40.800 0.033 0.000 0.948 48 D HN 0.346 nan 8.370 nan 0.000 0.472 49 c N 0.027 118.604 118.600 -0.039 0.000 2.429 49 c HA -0.146 4.424 4.570 0.000 0.000 0.277 49 c C 3.011 177.087 174.090 -0.024 0.000 1.262 49 c CA 0.158 56.469 56.329 -0.029 0.000 1.733 49 c CB -0.947 41.539 42.510 -0.039 0.000 2.010 49 c HN 0.490 nan 8.230 nan 0.000 0.483 50 c N -0.421 118.155 118.600 -0.040 0.000 2.432 50 c HA -0.130 4.440 4.570 0.000 0.000 0.277 50 c C 2.601 176.718 174.090 0.044 0.000 1.249 50 c CA 0.970 57.286 56.329 -0.022 0.000 1.725 50 c CB -1.458 41.027 42.510 -0.042 0.000 2.028 50 c HN 0.663 nan 8.230 nan 0.000 0.477 51 Y N 1.163 121.310 120.300 -0.255 0.000 2.421 51 Y HA -0.038 4.512 4.550 0.000 0.000 0.292 51 Y C 2.442 178.260 175.900 -0.136 0.000 1.136 51 Y CA 1.515 59.470 58.100 -0.242 0.000 1.255 51 Y CB -0.628 37.643 38.460 -0.315 0.000 0.991 51 Y HN 0.473 nan 8.280 nan 0.000 0.552 52 K N 0.550 120.980 120.400 0.050 0.000 2.005 52 K HA -0.153 4.167 4.320 0.000 0.000 0.206 52 K C 2.393 178.987 176.600 -0.010 0.000 1.044 52 K CA 0.960 57.257 56.287 0.016 0.000 0.942 52 K CB -0.137 32.373 32.500 0.016 0.000 0.727 52 K HN 0.116 nan 8.250 nan 0.000 0.439 53 R N 0.528 121.019 120.500 -0.015 0.000 2.140 53 R HA -0.208 4.132 4.340 0.000 0.000 0.250 53 R C 2.131 178.406 176.300 -0.042 0.000 1.150 53 R CA 1.802 57.887 56.100 -0.026 0.000 0.966 53 R CB -0.389 29.895 30.300 -0.027 0.000 0.869 53 R HN 0.184 nan 8.270 nan 0.000 0.445 54 L N 1.527 122.712 121.223 -0.063 0.000 2.027 54 L HA -0.148 4.193 4.340 0.000 0.000 0.206 54 L C 2.378 179.193 176.870 -0.093 0.000 1.074 54 L CA 2.250 57.032 54.840 -0.098 0.000 0.745 54 L CB -0.783 41.173 42.059 -0.172 0.000 0.898 54 L HN 0.444 nan 8.230 nan 0.000 0.433 55 E N -1.162 118.985 120.200 -0.088 0.000 2.204 55 E HA -0.270 4.080 4.350 0.000 0.000 0.194 55 E C 2.029 178.608 176.600 -0.035 0.000 0.989 55 E CA 1.035 57.397 56.400 -0.062 0.000 0.824 55 E CB -0.263 29.410 29.700 -0.046 0.000 0.756 55 E HN 0.271 nan 8.360 nan 0.000 0.477 56 K N 0.807 121.189 120.400 -0.030 0.000 2.217 56 K HA -0.058 4.262 4.320 0.000 0.000 0.202 56 K C 2.445 179.032 176.600 -0.023 0.000 1.051 56 K CA 1.526 57.801 56.287 -0.020 0.000 0.952 56 K CB -0.101 32.390 32.500 -0.016 0.000 0.736 56 K HN 0.188 nan 8.250 nan 0.000 0.453 57 R N 0.072 120.553 120.500 -0.031 0.000 2.236 57 R HA 0.136 4.476 4.340 0.000 0.000 0.208 57 R C 1.652 177.935 176.300 -0.029 0.000 1.036 57 R CA 1.320 57.401 56.100 -0.030 0.000 1.001 57 R CB -0.892 29.385 30.300 -0.038 0.000 0.896 57 R HN 0.486 nan 8.270 nan 0.000 0.464 58 G N -2.172 106.609 108.800 -0.032 0.000 2.184 58 G HA2 -0.184 3.776 3.960 0.000 0.000 0.206 58 G HA3 -0.184 3.776 3.960 0.000 0.000 0.206 58 G C 0.371 175.251 174.900 -0.033 0.000 0.995 58 G CA -0.083 45.002 45.100 -0.026 0.000 0.651 58 G HN 0.671 nan 8.290 nan 0.000 0.511 59 c N 1.759 120.329 118.600 -0.050 0.000 2.605 59 c HA 0.651 5.221 4.570 0.000 0.000 0.404 59 c C 1.716 175.762 174.090 -0.074 0.000 1.284 59 c CA 0.052 56.344 56.329 -0.061 0.000 2.199 59 c CB 0.363 42.823 42.510 -0.084 0.000 2.647 59 c HN 0.865 nan 8.230 nan 0.000 0.604 60 G N 1.664 110.432 108.800 -0.053 0.000 2.614 60 G HA2 0.424 4.384 3.960 0.000 0.000 0.239 60 G HA3 0.424 4.384 3.960 0.000 0.000 0.239 60 G C 0.727 175.539 174.900 -0.147 0.000 1.240 60 G CA 0.629 45.702 45.100 -0.045 0.000 0.842 60 G HN 0.944 nan 8.290 nan 0.000 0.584 61 T N -1.844 112.584 114.554 -0.210 0.000 3.388 61 T HA 0.155 4.505 4.350 0.000 0.000 0.254 61 T C 1.783 176.240 174.700 -0.406 0.000 1.002 61 T CA 0.013 61.801 62.100 -0.521 0.000 1.164 61 T CB 0.103 68.438 68.868 -0.888 0.000 1.184 61 T HN 0.352 nan 8.240 nan 0.000 0.399 62 K N 0.289 120.505 120.400 -0.308 0.000 2.296 62 K HA 0.252 4.572 4.320 0.000 0.000 0.200 62 K C 1.260 177.483 176.600 -0.628 0.000 1.048 62 K CA 0.986 57.019 56.287 -0.424 0.000 0.966 62 K CB -0.070 32.008 32.500 -0.703 0.000 0.754 62 K HN 0.322 nan 8.250 nan 0.000 0.466 63 F N 0.314 120.284 119.950 0.032 0.000 2.602 63 F HA 0.150 4.677 4.527 0.000 0.000 0.284 63 F C 0.678 176.497 175.800 0.033 0.000 1.111 63 F CA -0.749 57.275 58.000 0.040 0.000 1.405 63 F CB -0.006 39.010 39.000 0.026 0.000 1.121 63 F HN -0.145 nan 8.300 nan 0.000 0.603 64 L N 1.735 123.023 121.223 0.108 0.000 2.584 64 L HA 0.125 4.465 4.340 0.000 0.000 0.272 64 L C 0.272 177.203 176.870 0.101 0.000 1.195 64 L CA 0.140 55.032 54.840 0.087 0.000 0.920 64 L CB -0.054 42.034 42.059 0.048 0.000 1.173 64 L HN -0.050 nan 8.230 nan 0.000 0.489 65 S N 5.461 121.205 115.700 0.074 0.000 2.513 65 S HA 0.555 5.025 4.470 0.000 0.000 0.276 65 S C -0.688 173.937 174.600 0.041 0.000 1.254 65 S CA -0.390 57.809 58.200 -0.002 0.000 1.053 65 S CB 0.625 63.828 63.200 0.004 0.000 0.958 65 S HN 0.586 nan 8.310 nan 0.000 0.491 66 Y N -0.082 120.274 120.300 0.093 0.000 2.698 66 Y HA 0.813 5.363 4.550 0.000 0.000 0.332 66 Y C -0.825 175.183 175.900 0.180 0.000 1.119 66 Y CA -1.673 56.487 58.100 0.101 0.000 1.109 66 Y CB 1.097 39.601 38.460 0.074 0.000 1.308 66 Y HN 0.586 nan 8.280 nan 0.000 0.499 67 K N 0.821 121.434 120.400 0.355 0.000 2.427 67 K HA 0.741 5.061 4.320 0.000 0.000 0.252 67 K C -1.738 175.128 176.600 0.443 0.000 0.931 67 K CA -0.554 55.892 56.287 0.265 0.000 0.793 67 K CB 2.514 35.069 32.500 0.091 0.000 1.211 67 K HN 0.740 nan 8.250 nan 0.000 0.426 68 F N -1.020 119.021 119.950 0.153 0.000 2.894 68 F HA 0.777 5.304 4.527 0.000 0.000 0.332 68 F C -1.172 174.676 175.800 0.079 0.000 1.192 68 F CA -1.034 57.051 58.000 0.143 0.000 0.980 68 F CB 1.110 40.237 39.000 0.213 0.000 1.448 68 F HN 0.677 nan 8.300 nan 0.000 0.514 69 S N 0.277 115.966 115.700 -0.019 0.000 2.579 69 S HA 0.618 5.088 4.470 0.000 0.000 0.272 69 S C -1.782 172.860 174.600 0.070 0.000 1.141 69 S CA -0.975 57.147 58.200 -0.130 0.000 0.843 69 S CB 1.926 65.092 63.200 -0.056 0.000 1.122 69 S HN 1.084 nan 8.310 nan 0.000 0.468 70 N N -0.255 118.462 118.700 0.028 0.000 2.432 70 N HA 0.596 5.336 4.740 0.000 0.000 0.292 70 N C -1.386 174.149 175.510 0.042 0.000 1.193 70 N CA -0.911 52.195 53.050 0.094 0.000 0.878 70 N CB 1.688 40.241 38.487 0.110 0.000 1.252 70 N HN 0.635 nan 8.380 nan 0.000 0.520 71 S N -0.642 115.086 115.700 0.047 0.000 2.312 71 S HA 0.574 5.044 4.470 0.000 0.000 0.173 71 S C 0.619 175.236 174.600 0.028 0.000 1.488 71 S CA -0.275 57.942 58.200 0.029 0.000 1.239 71 S CB 0.299 63.517 63.200 0.030 0.000 1.215 71 S HN 1.209 nan 8.310 nan 0.000 0.438 72 G N 2.800 111.614 108.800 0.024 0.000 2.561 72 G HA2 -0.301 3.659 3.960 0.000 0.000 0.289 72 G HA3 -0.301 3.659 3.960 0.000 0.000 0.289 72 G C 0.616 175.536 174.900 0.033 0.000 1.169 72 G CA 0.196 45.310 45.100 0.023 0.000 0.980 72 G HN 0.844 nan 8.290 nan 0.000 0.550 73 S N 0.874 116.592 115.700 0.029 0.000 2.597 73 S HA 0.243 4.713 4.470 0.000 0.000 0.224 73 S C 0.938 175.560 174.600 0.038 0.000 0.955 73 S CA 0.512 58.733 58.200 0.035 0.000 0.933 73 S CB 0.093 63.305 63.200 0.019 0.000 0.788 73 S HN 0.685 nan 8.310 nan 0.000 0.488 74 R N 2.384 122.908 120.500 0.041 0.000 2.221 74 R HA 0.292 4.633 4.340 0.000 0.000 0.327 74 R C -0.755 175.589 176.300 0.072 0.000 1.033 74 R CA -0.349 55.775 56.100 0.040 0.000 0.887 74 R CB 0.186 30.504 30.300 0.030 0.000 1.057 74 R HN 0.059 nan 8.270 nan 0.000 0.455 75 I N 3.372 123.991 120.570 0.082 0.000 2.428 75 I HA 0.321 4.491 4.170 0.000 0.000 0.296 75 I C 0.020 176.216 176.117 0.131 0.000 0.985 75 I CA -0.515 60.878 61.300 0.154 0.000 1.260 75 I CB 1.625 39.697 38.000 0.120 0.000 1.389 75 I HN 0.628 nan 8.210 nan 0.000 0.484 76 T N 4.292 118.959 114.554 0.189 0.000 3.011 76 T HA 0.289 4.639 4.350 0.000 0.000 0.303 76 T C -0.563 174.247 174.700 0.184 0.000 0.997 76 T CA -0.269 61.908 62.100 0.129 0.000 1.007 76 T CB 1.056 69.976 68.868 0.087 0.000 1.017 76 T HN 0.587 nan 8.240 nan 0.000 0.443 77 c N 3.563 122.242 118.600 0.132 0.000 2.514 77 c HA 0.741 5.311 4.570 0.000 0.000 0.392 77 c C 1.498 175.659 174.090 0.118 0.000 1.294 77 c CA -0.686 55.734 56.329 0.152 0.000 1.957 77 c CB -0.827 41.705 42.510 0.037 0.000 2.541 77 c HN 1.038 nan 8.230 nan 0.000 0.569 78 A N 4.093 127.001 122.820 0.148 0.000 2.386 78 A HA 0.326 4.647 4.320 0.000 0.000 0.246 78 A C 0.214 177.839 177.584 0.067 0.000 1.089 78 A CA -0.203 51.890 52.037 0.092 0.000 0.790 78 A CB 0.241 19.293 19.000 0.088 0.000 1.042 78 A HN 0.886 nan 8.150 nan 0.000 0.497 79 K N 1.069 121.495 120.400 0.044 0.000 2.350 79 K HA 0.305 4.625 4.320 0.000 0.000 0.279 79 K C 0.117 176.741 176.600 0.040 0.000 1.027 79 K CA 0.121 56.426 56.287 0.031 0.000 0.969 79 K CB 0.343 32.855 32.500 0.020 0.000 0.954 79 K HN 0.817 nan 8.250 nan 0.000 0.474 80 Q N 1.073 120.895 119.800 0.037 0.000 2.814 80 Q HA 0.157 4.497 4.340 0.000 0.000 0.322 80 Q C -1.288 174.727 176.000 0.025 0.000 0.861 80 Q CA -1.086 54.741 55.803 0.041 0.000 0.773 80 Q CB 0.657 29.437 28.738 0.071 0.000 1.423 80 Q HN 0.698 nan 8.270 nan 0.000 0.495 81 D N 0.472 120.886 120.400 0.023 0.000 2.378 81 D HA 0.000 4.641 4.640 0.000 0.000 0.238 81 D C 0.334 176.633 176.300 -0.001 0.000 1.180 81 D CA 0.345 54.351 54.000 0.009 0.000 0.895 81 D CB 0.910 41.716 40.800 0.010 0.000 1.192 81 D HN 0.574 nan 8.370 nan 0.000 0.438 82 S N 0.997 116.689 115.700 -0.012 0.000 2.383 82 S HA -0.190 4.281 4.470 0.000 0.000 0.229 82 S C 2.020 176.596 174.600 -0.041 0.000 1.030 82 S CA 0.862 59.046 58.200 -0.027 0.000 1.002 82 S CB -0.671 62.513 63.200 -0.028 0.000 0.829 82 S HN 0.627 nan 8.310 nan 0.000 0.467 83 c N 2.061 120.640 118.600 -0.036 0.000 2.413 83 c HA -0.087 4.483 4.570 0.000 0.000 0.278 83 c C 2.931 176.988 174.090 -0.056 0.000 1.224 83 c CA 0.822 57.120 56.329 -0.051 0.000 1.732 83 c CB -1.154 41.335 42.510 -0.035 0.000 2.050 83 c HN 0.591 nan 8.230 nan 0.000 0.463 84 R N 0.709 121.201 120.500 -0.013 0.000 2.075 84 R HA -0.095 4.245 4.340 0.000 0.000 0.232 84 R C 2.359 178.629 176.300 -0.050 0.000 1.126 84 R CA 1.718 57.829 56.100 0.019 0.000 0.963 84 R CB -0.535 29.822 30.300 0.095 0.000 0.858 84 R HN 0.503 nan 8.270 nan 0.000 0.435 85 S N 1.030 116.702 115.700 -0.046 0.000 2.353 85 S HA -0.162 4.308 4.470 0.000 0.000 0.222 85 S C 1.897 176.421 174.600 -0.127 0.000 1.035 85 S CA 1.026 59.182 58.200 -0.074 0.000 1.025 85 S CB -0.194 62.980 63.200 -0.043 0.000 0.902 85 S HN 0.248 nan 8.310 nan 0.000 0.440 86 Q N 0.692 120.425 119.800 -0.111 0.000 2.226 86 Q HA 0.069 4.409 4.340 0.000 0.000 0.204 86 Q C 2.093 177.990 176.000 -0.172 0.000 0.975 86 Q CA 0.719 56.448 55.803 -0.123 0.000 0.866 86 Q CB -0.539 28.143 28.738 -0.094 0.000 0.915 86 Q HN 0.482 nan 8.270 nan 0.000 0.440 87 L N -0.623 120.469 121.223 -0.220 0.000 2.027 87 L HA -0.201 4.139 4.340 0.000 0.000 0.206 87 L C 2.474 179.046 176.870 -0.496 0.000 1.074 87 L CA 1.294 55.960 54.840 -0.289 0.000 0.745 87 L CB -0.429 41.477 42.059 -0.256 0.000 0.898 87 L HN 0.332 nan 8.230 nan 0.000 0.433 88 c N 0.299 118.473 118.600 -0.710 0.000 2.453 88 c HA -0.129 4.441 4.570 0.000 0.000 0.277 88 c C 2.700 176.490 174.090 -0.500 0.000 1.262 88 c CA 0.714 56.444 56.329 -0.998 0.000 1.718 88 c CB -0.681 41.390 42.510 -0.732 0.000 2.031 88 c HN 0.510 nan 8.230 nan 0.000 0.480 89 E N 0.030 120.048 120.200 -0.302 0.000 2.110 89 E HA -0.175 4.175 4.350 0.000 0.000 0.193 89 E C 2.270 178.750 176.600 -0.200 0.000 0.988 89 E CA 1.417 57.696 56.400 -0.203 0.000 0.804 89 E CB -0.806 28.811 29.700 -0.138 0.000 0.745 89 E HN 0.755 nan 8.360 nan 0.000 0.458 90 c N 1.407 119.891 118.600 -0.193 0.000 2.386 90 c HA -0.188 4.382 4.570 0.000 0.000 0.279 90 c C 2.324 176.300 174.090 -0.190 0.000 1.208 90 c CA 1.245 57.497 56.329 -0.128 0.000 1.747 90 c CB -0.943 41.552 42.510 -0.026 0.000 2.046 90 c HN 0.441 nan 8.230 nan 0.000 0.453 91 D N 0.340 120.548 120.400 -0.320 0.000 2.104 91 D HA -0.149 4.491 4.640 0.000 0.000 0.194 91 D C 2.045 178.136 176.300 -0.348 0.000 0.994 91 D CA 1.278 54.924 54.000 -0.590 0.000 0.830 91 D CB -0.534 39.950 40.800 -0.527 0.000 0.959 91 D HN 0.541 nan 8.370 nan 0.000 0.452 92 K N 0.688 120.920 120.400 -0.280 0.000 2.020 92 K HA -0.207 4.113 4.320 0.000 0.000 0.212 92 K C 2.043 178.523 176.600 -0.200 0.000 1.050 92 K CA 1.738 57.903 56.287 -0.204 0.000 0.929 92 K CB -0.235 32.160 32.500 -0.175 0.000 0.714 92 K HN 0.079 nan 8.250 nan 0.000 0.443 93 A N 0.747 123.444 122.820 -0.205 0.000 1.908 93 A HA -0.168 4.152 4.320 0.000 0.000 0.218 93 A C 2.323 179.741 177.584 -0.277 0.000 1.181 93 A CA 2.153 54.074 52.037 -0.193 0.000 0.627 93 A CB -0.949 17.954 19.000 -0.162 0.000 0.818 93 A HN 0.557 nan 8.150 nan 0.000 0.445 94 A N -0.181 122.398 122.820 -0.401 0.000 1.841 94 A HA 0.188 4.508 4.320 0.000 0.000 0.214 94 A C 2.556 179.670 177.584 -0.784 0.000 1.195 94 A CA 2.167 53.781 52.037 -0.706 0.000 0.611 94 A CB -1.241 17.219 19.000 -0.900 0.000 0.835 94 A HN 1.175 nan 8.150 nan 0.000 0.443 95 A N -1.341 121.209 122.820 -0.449 0.000 1.978 95 A HA -0.128 4.193 4.320 0.000 0.000 0.220 95 A C 2.292 179.757 177.584 -0.197 0.000 1.170 95 A CA 2.460 54.314 52.037 -0.304 0.000 0.636 95 A CB -1.267 17.660 19.000 -0.121 0.000 0.810 95 A HN 0.452 nan 8.150 nan 0.000 0.448 96 T N -1.310 113.134 114.554 -0.184 0.000 2.643 96 T HA -0.191 4.160 4.350 0.000 0.000 0.264 96 T C 1.972 176.612 174.700 -0.099 0.000 1.045 96 T CA 1.603 63.636 62.100 -0.111 0.000 1.155 96 T CB -0.676 68.127 68.868 -0.107 0.000 0.863 96 T HN 0.650 nan 8.240 nan 0.000 0.420 97 c N 0.934 119.443 118.600 -0.153 0.000 2.422 97 c HA -0.024 4.546 4.570 0.000 0.000 0.286 97 c C 2.250 176.343 174.090 0.006 0.000 1.412 97 c CA 0.219 56.492 56.329 -0.094 0.000 1.786 97 c CB -2.010 40.414 42.510 -0.144 0.000 1.835 97 c HN 0.459 nan 8.230 nan 0.000 0.533 98 F N 1.444 121.292 119.950 -0.169 0.000 2.270 98 F HA 0.185 4.712 4.527 0.000 0.000 0.295 98 F C 2.563 178.297 175.800 -0.110 0.000 1.087 98 F CA 0.834 58.703 58.000 -0.218 0.000 1.365 98 F CB -1.475 37.228 39.000 -0.495 0.000 1.056 98 F HN 0.257 nan 8.300 nan 0.000 0.506 99 A N 0.454 123.319 122.820 0.075 0.000 1.883 99 A HA -0.223 4.097 4.320 0.000 0.000 0.217 99 A C 2.359 179.964 177.584 0.036 0.000 1.186 99 A CA 1.755 53.816 52.037 0.040 0.000 0.624 99 A CB -0.777 18.229 19.000 0.011 0.000 0.822 99 A HN 0.265 nan 8.150 nan 0.000 0.444 100 R N 0.035 120.550 120.500 0.025 0.000 2.133 100 R HA -0.139 4.201 4.340 0.000 0.000 0.245 100 R C 0.754 177.077 176.300 0.040 0.000 1.137 100 R CA 1.712 57.826 56.100 0.023 0.000 0.947 100 R CB -0.358 29.950 30.300 0.013 0.000 0.865 100 R HN 0.497 nan 8.270 nan 0.000 0.437 101 N N 0.842 119.577 118.700 0.059 0.000 2.375 101 N HA -0.021 4.719 4.740 0.000 0.000 0.220 101 N C 0.632 176.199 175.510 0.096 0.000 1.170 101 N CA 0.214 53.308 53.050 0.074 0.000 0.833 101 N CB 0.569 39.105 38.487 0.081 0.000 1.069 101 N HN 0.238 nan 8.380 nan 0.000 0.479 102 K N 0.546 120.993 120.400 0.079 0.000 2.097 102 K HA -0.097 4.223 4.320 0.000 0.000 0.205 102 K C 1.912 178.562 176.600 0.083 0.000 1.050 102 K CA 1.406 57.739 56.287 0.076 0.000 0.938 102 K CB 0.184 32.703 32.500 0.032 0.000 0.718 102 K HN 0.247 nan 8.250 nan 0.000 0.442 103 T N -1.913 112.681 114.554 0.067 0.000 2.674 103 T HA -0.140 4.211 4.350 0.000 0.000 0.265 103 T C 1.988 176.742 174.700 0.089 0.000 1.039 103 T CA 1.853 63.990 62.100 0.061 0.000 1.150 103 T CB -0.984 67.910 68.868 0.043 0.000 0.864 103 T HN 0.053 nan 8.240 nan 0.000 0.427 104 T N 0.768 115.379 114.554 0.095 0.000 2.760 104 T HA -0.140 4.211 4.350 0.000 0.000 0.269 104 T C 0.508 175.311 174.700 0.172 0.000 1.047 104 T CA 0.879 63.048 62.100 0.114 0.000 1.139 104 T CB -0.951 67.977 68.868 0.100 0.000 0.855 104 T HN 0.559 nan 8.240 nan 0.000 0.471 105 Y N 3.067 123.390 120.300 0.040 0.000 2.805 105 Y HA 0.070 4.621 4.550 0.000 0.000 0.331 105 Y C 0.364 176.332 175.900 0.113 0.000 1.241 105 Y CA -0.469 57.663 58.100 0.052 0.000 1.546 105 Y CB 0.046 38.487 38.460 -0.032 0.000 1.248 105 Y HN -0.042 nan 8.280 nan 0.000 0.559 106 N N 5.971 124.693 118.700 0.036 0.000 2.518 106 N HA 0.138 4.878 4.740 0.000 0.000 0.254 106 N C -0.341 175.055 175.510 -0.190 0.000 0.979 106 N CA -0.455 52.570 53.050 -0.041 0.000 0.930 106 N CB 0.815 39.196 38.487 -0.177 0.000 1.152 106 N HN 0.615 nan 8.380 nan 0.000 0.505 107 K N 2.278 122.677 120.400 -0.002 0.000 2.699 107 K HA -0.079 4.241 4.320 0.000 0.000 0.205 107 K C 1.038 177.577 176.600 -0.103 0.000 1.008 107 K CA 0.231 56.526 56.287 0.014 0.000 1.100 107 K CB 0.345 32.931 32.500 0.142 0.000 0.878 107 K HN 0.550 nan 8.250 nan 0.000 0.496 108 K N 0.021 120.266 120.400 -0.259 0.000 2.017 108 K HA -0.074 4.246 4.320 0.000 0.000 0.207 108 K C 1.045 177.468 176.600 -0.296 0.000 1.035 108 K CA 0.756 56.846 56.287 -0.329 0.000 0.947 108 K CB -0.030 32.094 32.500 -0.626 0.000 0.749 108 K HN -0.030 nan 8.250 nan 0.000 0.443 109 Y N 2.365 122.402 120.300 -0.439 0.000 2.751 109 Y HA -0.076 4.474 4.550 0.000 0.000 0.310 109 Y C 2.156 177.475 175.900 -0.968 0.000 1.176 109 Y CA 0.558 58.216 58.100 -0.737 0.000 1.360 109 Y CB -0.843 37.043 38.460 -0.956 0.000 0.999 109 Y HN 0.395 nan 8.280 nan 0.000 0.532 110 Q N -0.779 118.686 119.800 -0.558 0.000 2.124 110 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 110 Q C 0.155 175.957 176.000 -0.329 0.000 0.977 110 Q CA 1.440 56.965 55.803 -0.463 0.000 0.850 110 Q CB 0.023 28.557 28.738 -0.340 0.000 0.901 110 Q HN 0.557 nan 8.270 nan 0.000 0.429 111 Y N -1.278 119.039 120.300 0.027 0.000 2.715 111 Y HA 0.184 4.735 4.550 0.000 0.000 0.255 111 Y C -0.954 174.998 175.900 0.088 0.000 1.139 111 Y CA -1.031 57.107 58.100 0.064 0.000 1.151 111 Y CB 0.063 38.507 38.460 -0.027 0.000 1.201 111 Y HN 0.068 nan 8.280 nan 0.000 0.556 112 Y N 1.686 122.033 120.300 0.078 0.000 2.620 112 Y HA 0.172 4.722 4.550 0.000 0.000 0.330 112 Y C 0.590 176.544 175.900 0.090 0.000 1.186 112 Y CA -0.357 57.785 58.100 0.071 0.000 1.467 112 Y CB 0.708 39.169 38.460 0.002 0.000 1.262 112 Y HN 0.051 nan 8.280 nan 0.000 0.550 113 S N 5.922 121.441 115.700 -0.301 0.000 2.400 113 S HA 0.071 4.541 4.470 0.000 0.000 0.295 113 S C 0.780 175.090 174.600 -0.485 0.000 1.113 113 S CA -0.782 57.238 58.200 -0.300 0.000 1.064 113 S CB 0.411 63.472 63.200 -0.230 0.000 0.990 113 S HN 0.736 nan 8.310 nan 0.000 0.502 114 N N 3.062 121.623 118.700 -0.232 0.000 2.334 114 N HA -0.149 4.591 4.740 0.000 0.000 0.187 114 N C 1.599 176.971 175.510 -0.230 0.000 1.016 114 N CA 0.805 53.762 53.050 -0.156 0.000 0.879 114 N CB -0.248 38.204 38.487 -0.059 0.000 0.965 114 N HN 0.728 nan 8.380 nan 0.000 0.438 115 K N 0.257 120.423 120.400 -0.389 0.000 2.163 115 K HA -0.235 4.085 4.320 0.000 0.000 0.210 115 K C 0.432 176.746 176.600 -0.477 0.000 1.048 115 K CA 1.691 57.682 56.287 -0.493 0.000 0.928 115 K CB -0.170 31.898 32.500 -0.720 0.000 0.716 115 K HN 0.541 nan 8.250 nan 0.000 0.459 116 H N -1.674 117.302 119.070 -0.157 0.000 2.519 116 H HA 0.224 4.780 4.556 0.000 0.000 0.289 116 H C -0.458 174.898 175.328 0.047 0.000 1.040 116 H CA -0.656 55.361 56.048 -0.053 0.000 1.165 116 H CB 0.149 29.880 29.762 -0.051 0.000 1.462 116 H HN 0.052 nan 8.280 nan 0.000 0.555 117 c N 2.676 121.325 118.600 0.082 0.000 2.256 117 c HA 0.363 4.933 4.570 0.000 0.000 0.333 117 c C 0.637 174.765 174.090 0.064 0.000 1.183 117 c CA -0.730 55.659 56.329 0.101 0.000 1.692 117 c CB -1.177 41.358 42.510 0.042 0.000 2.274 117 c HN 0.556 nan 8.230 nan 0.000 0.509 118 R N 1.882 122.430 120.500 0.081 0.000 2.720 118 R HA 0.838 5.179 4.340 0.000 0.000 0.272 118 R C 0.537 176.872 176.300 0.058 0.000 0.991 118 R CA 0.060 56.197 56.100 0.061 0.000 1.010 118 R CB 1.489 31.828 30.300 0.064 0.000 1.141 118 R HN 0.965 nan 8.270 nan 0.000 0.494 119 G N -0.294 108.536 108.800 0.050 0.000 2.298 119 G HA2 -0.207 3.753 3.960 0.000 0.000 0.309 119 G HA3 -0.207 3.753 3.960 0.000 0.000 0.309 119 G C 0.235 175.164 174.900 0.049 0.000 1.279 119 G CA -0.123 45.006 45.100 0.049 0.000 1.042 119 G HN 0.549 nan 8.290 nan 0.000 0.480 120 S N -1.464 114.266 115.700 0.049 0.000 2.421 120 S HA 0.392 4.862 4.470 0.000 0.000 0.224 120 S C 1.003 175.636 174.600 0.056 0.000 1.035 120 S CA 1.629 59.854 58.200 0.043 0.000 0.953 120 S CB -0.353 62.865 63.200 0.031 0.000 0.810 120 S HN 2.478 nan 8.310 nan 0.000 0.497 121 T N 2.662 117.266 114.554 0.083 0.000 0.548 121 T HA -0.050 4.300 4.350 0.000 0.000 0.773 121 T C -2.045 172.675 174.700 0.035 0.000 0.992 121 T CA 0.121 62.290 62.100 0.115 0.000 4.072 121 T CB -1.172 67.781 68.868 0.141 0.000 2.300 121 T HN 0.222 nan 8.240 nan 0.000 0.397 122 P HA 0.053 nan 4.420 nan 0.000 0.200 122 P C 0.495 177.779 177.300 -0.027 0.000 1.007 122 P CA 0.856 63.929 63.100 -0.045 0.000 0.916 122 P CB 0.138 31.776 31.700 -0.104 0.000 0.696 123 R N -4.173 116.305 120.500 -0.038 0.000 8.268 123 R HA -0.003 4.337 4.340 0.000 0.000 0.243 123 R C -1.368 174.912 176.300 -0.034 0.000 0.833 123 R CA -0.457 55.628 56.100 -0.025 0.000 2.008 123 R CB -1.249 29.042 30.300 -0.016 0.000 1.137 123 R HN 0.271 nan 8.270 nan 0.000 0.986 124 c N 0.000 118.583 118.600 -0.029 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 42.494 42.510 -0.027 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568