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 1rio_1_B DATA FIRST_RESID 2 DATA SEQUENCE STKKKPLTQE QLEDARRLKA IYEKKKNELG LSQESVADKX GXGQSGVGAL DATA SEQUENCE FNGINALNAY NAALLAKILK VSVEEFSPSI AREIYEXYEA VHHHHH 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 0.000 0.000 1.055 2 S CA 0.000 58.200 58.200 0.000 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 3 T N 1.467 116.021 114.554 0.000 0.000 2.980 3 T HA -0.212 4.137 4.350 -0.001 0.000 0.455 3 T C -0.296 174.405 174.700 0.000 0.000 0.775 3 T CA 1.161 63.261 62.100 0.000 0.000 2.318 3 T CB -1.234 67.634 68.868 -0.000 0.000 1.636 3 T HN 0.604 nan 8.240 nan 0.000 0.543 4 K N 2.212 122.613 120.400 0.001 0.000 2.380 4 K HA 0.238 4.557 4.320 -0.001 0.000 0.267 4 K C 0.552 177.153 176.600 0.002 0.000 0.990 4 K CA -0.132 56.156 56.287 0.001 0.000 0.946 4 K CB 0.451 32.953 32.500 0.002 0.000 0.937 4 K HN 0.559 nan 8.250 nan 0.000 0.491 5 K N 2.891 123.291 120.400 0.002 0.000 2.368 5 K HA -0.007 4.312 4.320 -0.001 0.000 0.282 5 K C -0.451 176.151 176.600 0.004 0.000 1.035 5 K CA -0.070 56.218 56.287 0.002 0.000 0.973 5 K CB 0.552 33.052 32.500 0.001 0.000 0.957 5 K HN 0.431 nan 8.250 nan 0.000 0.474 6 K N 5.154 125.556 120.400 0.004 0.000 2.511 6 K HA 0.032 4.352 4.320 -0.001 0.000 0.280 6 K C -2.174 174.430 176.600 0.007 0.000 1.008 6 K CA -1.114 55.176 56.287 0.005 0.000 1.050 6 K CB 0.338 32.842 32.500 0.005 0.000 0.889 6 K HN 0.327 nan 8.250 nan 0.000 0.484 7 P HA 0.039 nan 4.420 nan 0.000 0.271 7 P C -0.368 176.940 177.300 0.013 0.000 1.216 7 P CA -0.160 62.946 63.100 0.011 0.000 0.771 7 P CB 0.497 32.204 31.700 0.011 0.000 0.864 8 L N 1.194 122.426 121.223 0.016 0.000 2.461 8 L HA 0.160 4.499 4.340 -0.001 0.000 0.259 8 L C 1.382 178.264 176.870 0.020 0.000 1.248 8 L CA -0.230 54.621 54.840 0.019 0.000 0.823 8 L CB -0.394 41.679 42.059 0.024 0.000 1.111 8 L HN 0.457 nan 8.230 nan 0.000 0.516 9 T N -2.356 112.211 114.554 0.022 0.000 2.868 9 T HA 0.036 4.385 4.350 -0.001 0.000 0.292 9 T C 0.620 175.334 174.700 0.023 0.000 1.028 9 T CA -0.584 61.529 62.100 0.020 0.000 1.059 9 T CB 1.317 70.198 68.868 0.020 0.000 0.991 9 T HN 0.582 nan 8.240 nan 0.000 0.531 10 Q N 0.509 120.321 119.800 0.021 0.000 2.112 10 Q HA -0.210 4.129 4.340 -0.001 0.000 0.206 10 Q C 2.133 178.149 176.000 0.027 0.000 0.987 10 Q CA 2.378 58.194 55.803 0.022 0.000 0.858 10 Q CB -0.473 28.275 28.738 0.018 0.000 0.905 10 Q HN 0.926 nan 8.270 nan 0.000 0.420 11 E N -0.605 119.610 120.200 0.026 0.000 2.077 11 E HA -0.242 4.107 4.350 -0.001 0.000 0.193 11 E C 1.973 178.598 176.600 0.041 0.000 0.989 11 E CA 1.209 57.627 56.400 0.030 0.000 0.800 11 E CB -0.033 29.682 29.700 0.025 0.000 0.746 11 E HN 0.587 nan 8.360 nan 0.000 0.452 12 Q N 0.136 119.961 119.800 0.041 0.000 2.124 12 Q HA -0.118 4.221 4.340 -0.001 0.000 0.202 12 Q C 2.417 178.452 176.000 0.057 0.000 0.977 12 Q CA 1.142 56.977 55.803 0.052 0.000 0.850 12 Q CB 0.004 28.768 28.738 0.044 0.000 0.901 12 Q HN 0.361 nan 8.270 nan 0.000 0.429 13 L N 0.460 121.711 121.223 0.045 0.000 2.093 13 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 13 L C 2.088 178.988 176.870 0.051 0.000 1.085 13 L CA 1.111 55.977 54.840 0.044 0.000 0.755 13 L CB -0.301 41.778 42.059 0.033 0.000 0.904 13 L HN 0.262 nan 8.230 nan 0.000 0.435 14 E N 0.016 120.245 120.200 0.049 0.000 2.047 14 E HA -0.210 4.139 4.350 -0.001 0.000 0.191 14 E C 1.712 178.360 176.600 0.080 0.000 0.987 14 E CA 1.212 57.644 56.400 0.053 0.000 0.799 14 E CB -0.081 29.644 29.700 0.043 0.000 0.752 14 E HN 0.419 nan 8.360 nan 0.000 0.449 15 D N 0.859 121.317 120.400 0.097 0.000 2.126 15 D HA -0.207 4.432 4.640 -0.001 0.000 0.190 15 D C 1.910 178.315 176.300 0.175 0.000 1.001 15 D CA 1.692 55.788 54.000 0.160 0.000 0.841 15 D CB -0.396 40.505 40.800 0.167 0.000 0.949 15 D HN 0.196 nan 8.370 nan 0.000 0.446 16 A N 0.440 123.334 122.820 0.123 0.000 1.902 16 A HA -0.178 4.142 4.320 -0.001 0.000 0.217 16 A C 2.206 179.834 177.584 0.073 0.000 1.181 16 A CA 1.442 53.540 52.037 0.101 0.000 0.623 16 A CB -0.436 18.615 19.000 0.085 0.000 0.818 16 A HN 0.097 nan 8.150 nan 0.000 0.443 17 R N -0.846 119.691 120.500 0.062 0.000 2.081 17 R HA -0.073 4.267 4.340 -0.001 0.000 0.235 17 R C 2.509 178.827 176.300 0.031 0.000 1.131 17 R CA 1.465 57.587 56.100 0.038 0.000 0.960 17 R CB -0.225 30.096 30.300 0.034 0.000 0.856 17 R HN 0.494 nan 8.270 nan 0.000 0.436 18 R N 0.188 120.727 120.500 0.064 0.000 2.081 18 R HA -0.158 4.182 4.340 -0.001 0.000 0.235 18 R C 2.278 178.608 176.300 0.051 0.000 1.131 18 R CA 1.189 57.337 56.100 0.081 0.000 0.960 18 R CB -0.450 29.938 30.300 0.146 0.000 0.856 18 R HN 0.130 nan 8.270 nan 0.000 0.436 19 L N 1.679 122.912 121.223 0.016 0.000 1.989 19 L HA -0.210 4.130 4.340 -0.001 0.000 0.211 19 L C 2.212 178.951 176.870 -0.218 0.000 1.071 19 L CA 1.927 56.642 54.840 -0.208 0.000 0.749 19 L CB -0.522 41.388 42.059 -0.249 0.000 0.890 19 L HN -0.012 nan 8.230 nan 0.000 0.431 20 K N -0.858 119.430 120.400 -0.185 0.000 2.032 20 K HA -0.189 4.130 4.320 -0.001 0.000 0.209 20 K C 2.007 178.496 176.600 -0.185 0.000 1.048 20 K CA 1.458 57.550 56.287 -0.324 0.000 0.927 20 K CB -0.325 32.081 32.500 -0.157 0.000 0.712 20 K HN 0.486 nan 8.250 nan 0.000 0.441 21 A N 1.569 124.332 122.820 -0.096 0.000 1.908 21 A HA -0.178 4.141 4.320 -0.001 0.000 0.218 21 A C 1.985 179.521 177.584 -0.080 0.000 1.181 21 A CA 1.508 53.503 52.037 -0.069 0.000 0.627 21 A CB -0.547 18.434 19.000 -0.031 0.000 0.818 21 A HN 0.295 nan 8.150 nan 0.000 0.445 22 I N -1.396 119.133 120.570 -0.068 0.000 2.179 22 I HA -0.238 3.931 4.170 -0.001 0.000 0.242 22 I C 2.405 178.462 176.117 -0.100 0.000 1.088 22 I CA 1.676 62.942 61.300 -0.057 0.000 1.357 22 I CB -1.780 36.207 38.000 -0.021 0.000 1.051 22 I HN 0.592 nan 8.210 nan 0.000 0.409 23 Y N 2.567 122.694 120.300 -0.289 0.000 2.097 23 Y HA -0.250 4.299 4.550 -0.001 0.000 0.282 23 Y C 2.529 178.285 175.900 -0.240 0.000 1.152 23 Y CA 1.853 59.748 58.100 -0.342 0.000 1.136 23 Y CB -0.235 37.759 38.460 -0.777 0.000 0.975 23 Y HN 0.116 nan 8.280 nan 0.000 0.498 24 E N 0.561 120.543 120.200 -0.363 0.000 2.118 24 E HA -0.175 4.174 4.350 -0.001 0.000 0.195 24 E C 1.946 178.374 176.600 -0.287 0.000 0.992 24 E CA 1.383 57.567 56.400 -0.359 0.000 0.804 24 E CB -0.238 29.367 29.700 -0.159 0.000 0.741 24 E HN 0.375 nan 8.360 nan 0.000 0.458 25 K N 0.605 120.885 120.400 -0.199 0.000 2.148 25 K HA -0.012 4.308 4.320 -0.001 0.000 0.204 25 K C 1.764 178.277 176.600 -0.144 0.000 1.050 25 K CA 0.989 57.193 56.287 -0.138 0.000 0.942 25 K CB 0.077 32.524 32.500 -0.088 0.000 0.724 25 K HN 0.047 nan 8.250 nan 0.000 0.446 26 K N 0.132 120.423 120.400 -0.182 0.000 2.380 26 K HA 0.091 4.411 4.320 -0.001 0.000 0.198 26 K C 1.467 177.960 176.600 -0.179 0.000 1.070 26 K CA -0.026 56.177 56.287 -0.141 0.000 1.040 26 K CB 0.585 33.034 32.500 -0.086 0.000 0.903 26 K HN 0.105 nan 8.250 nan 0.000 0.549 27 K N 1.114 121.314 120.400 -0.332 0.000 2.074 27 K HA -0.160 4.159 4.320 -0.001 0.000 0.209 27 K C 1.311 177.804 176.600 -0.177 0.000 1.048 27 K CA 1.460 57.537 56.287 -0.350 0.000 0.926 27 K CB -0.225 31.838 32.500 -0.728 0.000 0.713 27 K HN -0.043 nan 8.250 nan 0.000 0.444 28 N N 1.997 120.603 118.700 -0.157 0.000 2.039 28 N HA -0.195 4.544 4.740 -0.001 0.000 0.193 28 N C 1.916 177.388 175.510 -0.063 0.000 1.044 28 N CA 2.119 55.113 53.050 -0.093 0.000 0.847 28 N CB -0.291 38.146 38.487 -0.083 0.000 1.030 28 N HN 0.640 nan 8.380 nan 0.000 0.422 29 E N 0.694 120.857 120.200 -0.062 0.000 2.150 29 E HA -0.083 4.266 4.350 -0.001 0.000 0.193 29 E C 1.813 178.395 176.600 -0.030 0.000 0.985 29 E CA 0.748 57.124 56.400 -0.040 0.000 0.814 29 E CB -0.376 29.301 29.700 -0.038 0.000 0.752 29 E HN 0.305 nan 8.360 nan 0.000 0.466 30 L N 0.340 121.542 121.223 -0.034 0.000 2.446 30 L HA 0.175 4.514 4.340 -0.001 0.000 0.219 30 L C 1.228 178.096 176.870 -0.002 0.000 1.116 30 L CA 0.405 55.238 54.840 -0.012 0.000 0.844 30 L CB -0.207 41.850 42.059 -0.003 0.000 0.970 30 L HN 0.454 nan 8.230 nan 0.000 0.457 31 G N 1.360 110.151 108.800 -0.014 0.000 2.272 31 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.280 31 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.280 31 G C -0.147 174.768 174.900 0.025 0.000 1.067 31 G CA -0.032 45.067 45.100 -0.001 0.000 0.902 31 G HN 0.216 nan 8.290 nan 0.000 0.500 32 L N 0.118 121.364 121.223 0.039 0.000 2.334 32 L HA 0.832 5.171 4.340 -0.001 0.000 0.270 32 L C 0.796 177.764 176.870 0.163 0.000 1.018 32 L CA -0.479 54.430 54.840 0.116 0.000 0.811 32 L CB 2.053 44.231 42.059 0.199 0.000 1.271 32 L HN 0.450 nan 8.230 nan 0.000 0.443 33 S N -0.692 115.131 115.700 0.206 0.000 2.634 33 S HA 0.332 4.801 4.470 -0.001 0.000 0.296 33 S C 0.201 174.941 174.600 0.233 0.000 1.104 33 S CA -0.892 57.453 58.200 0.240 0.000 0.920 33 S CB 1.965 65.241 63.200 0.126 0.000 1.111 33 S HN 0.657 nan 8.310 nan 0.000 0.493 34 Q N 0.613 120.522 119.800 0.181 0.000 2.152 34 Q HA -0.223 4.117 4.340 -0.001 0.000 0.206 34 Q C 1.820 177.814 176.000 -0.010 0.000 0.985 34 Q CA 1.978 57.787 55.803 0.011 0.000 0.863 34 Q CB -0.229 28.500 28.738 -0.014 0.000 0.904 34 Q HN 0.903 nan 8.270 nan 0.000 0.422 35 E N 0.358 120.573 120.200 0.025 0.000 2.077 35 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 35 E C 2.088 178.696 176.600 0.013 0.000 0.989 35 E CA 1.535 57.940 56.400 0.008 0.000 0.800 35 E CB 0.072 29.784 29.700 0.020 0.000 0.746 35 E HN 0.363 nan 8.360 nan 0.000 0.452 36 S N -0.463 115.262 115.700 0.042 0.000 2.414 36 S HA -0.065 4.404 4.470 -0.001 0.000 0.227 36 S C 2.090 176.709 174.600 0.032 0.000 1.022 36 S CA 0.843 59.066 58.200 0.038 0.000 0.958 36 S CB -0.199 63.032 63.200 0.052 0.000 0.797 36 S HN 0.136 nan 8.310 nan 0.000 0.493 37 V N 2.714 122.654 119.914 0.043 0.000 2.295 37 V HA -0.150 3.969 4.120 -0.001 0.000 0.246 37 V C 3.195 179.268 176.094 -0.035 0.000 1.049 37 V CA 1.782 64.095 62.300 0.021 0.000 1.024 37 V CB -1.553 30.286 31.823 0.027 0.000 0.648 37 V HN 0.672 nan 8.190 nan 0.000 0.447 38 A N 0.081 122.864 122.820 -0.062 0.000 1.883 38 A HA -0.332 3.987 4.320 -0.001 0.000 0.217 38 A C 2.050 179.610 177.584 -0.040 0.000 1.186 38 A CA 2.321 54.312 52.037 -0.077 0.000 0.624 38 A CB -0.818 18.132 19.000 -0.084 0.000 0.822 38 A HN 0.615 nan 8.150 nan 0.000 0.444 39 D N -0.495 119.893 120.400 -0.020 0.000 2.149 39 D HA -0.090 4.549 4.640 -0.001 0.000 0.198 39 D C 1.079 177.377 176.300 -0.003 0.000 0.990 39 D CA 1.087 55.083 54.000 -0.007 0.000 0.839 39 D CB -0.060 40.741 40.800 0.002 0.000 0.948 39 D HN 0.499 nan 8.370 nan 0.000 0.460 45 Q N 0.193 119.960 119.800 -0.055 0.000 2.124 45 Q HA -0.138 4.201 4.340 -0.001 0.000 0.202 45 Q C 2.446 178.396 176.000 -0.084 0.000 0.977 45 Q CA 2.746 58.509 55.803 -0.066 0.000 0.850 45 Q CB -0.317 28.401 28.738 -0.033 0.000 0.901 45 Q HN 0.724 nan 8.270 nan 0.000 0.429 46 S N -1.084 114.578 115.700 -0.062 0.000 2.428 46 S HA -0.009 4.460 4.470 -0.001 0.000 0.230 46 S C 2.010 176.559 174.600 -0.085 0.000 1.014 46 S CA 0.870 59.035 58.200 -0.060 0.000 0.957 46 S CB -0.516 62.661 63.200 -0.037 0.000 0.784 46 S HN 0.458 nan 8.310 nan 0.000 0.499 47 G N 1.370 110.113 108.800 -0.095 0.000 2.402 47 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.216 47 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.216 47 G C 1.408 176.197 174.900 -0.185 0.000 1.162 47 G CA 0.817 45.851 45.100 -0.110 0.000 0.777 47 G HN 0.446 nan 8.290 nan 0.000 0.539 48 V N 1.407 121.173 119.914 -0.248 0.000 2.427 48 V HA -0.022 4.097 4.120 -0.001 0.000 0.248 48 V C 3.090 178.841 176.094 -0.571 0.000 1.051 48 V CA 1.933 63.953 62.300 -0.466 0.000 1.048 48 V CB -0.662 30.860 31.823 -0.501 0.000 0.666 48 V HN 0.430 nan 8.190 nan 0.000 0.456 49 G N -0.405 108.207 108.800 -0.314 0.000 2.422 49 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.218 49 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.218 49 G C 1.751 176.588 174.900 -0.105 0.000 1.146 49 G CA 0.946 45.947 45.100 -0.164 0.000 0.769 49 G HN 0.600 nan 8.290 nan 0.000 0.547 50 A N 0.390 123.143 122.820 -0.111 0.000 1.972 50 A HA 0.106 4.425 4.320 -0.001 0.000 0.219 50 A C 2.398 179.940 177.584 -0.069 0.000 1.169 50 A CA 1.154 53.151 52.037 -0.066 0.000 0.635 50 A CB -0.281 18.682 19.000 -0.061 0.000 0.810 50 A HN 0.381 nan 8.150 nan 0.000 0.446 51 L N -2.142 118.988 121.223 -0.154 0.000 2.095 51 L HA -0.067 4.272 4.340 -0.001 0.000 0.204 51 L C 2.320 179.174 176.870 -0.026 0.000 1.080 51 L CA 0.834 55.595 54.840 -0.133 0.000 0.759 51 L CB -0.520 41.392 42.059 -0.245 0.000 0.914 51 L HN 0.303 nan 8.230 nan 0.000 0.439 52 F N 0.309 120.195 119.950 -0.106 0.000 2.234 52 F HA -0.107 4.420 4.527 -0.001 0.000 0.299 52 F C 2.100 177.863 175.800 -0.062 0.000 1.087 52 F CA 0.825 58.757 58.000 -0.113 0.000 1.340 52 F CB -0.615 38.285 39.000 -0.166 0.000 1.031 52 F HN 0.158 nan 8.300 nan 0.000 0.500 53 N N -0.345 118.437 118.700 0.137 0.000 2.276 53 N HA 0.118 4.857 4.740 -0.001 0.000 0.212 53 N C 1.316 176.857 175.510 0.051 0.000 1.127 53 N CA 0.826 53.924 53.050 0.080 0.000 0.834 53 N CB 0.330 38.853 38.487 0.060 0.000 1.014 53 N HN 0.283 nan 8.380 nan 0.000 0.491 54 G N 1.271 110.102 108.800 0.052 0.000 2.221 54 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.265 54 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.265 54 G C 0.791 175.706 174.900 0.025 0.000 1.041 54 G CA -0.053 45.071 45.100 0.040 0.000 0.807 54 G HN 0.289 nan 8.290 nan 0.000 0.502 55 I N -0.632 119.947 120.570 0.015 0.000 2.810 55 I HA 0.159 4.328 4.170 -0.001 0.000 0.262 55 I C 0.880 176.997 176.117 0.001 0.000 1.131 55 I CA 0.515 61.819 61.300 0.006 0.000 1.453 55 I CB -0.538 37.463 38.000 0.001 0.000 1.161 55 I HN 0.117 nan 8.210 nan 0.000 0.444 56 N N 1.156 119.852 118.700 -0.006 0.000 2.361 56 N HA 0.477 5.216 4.740 -0.001 0.000 0.302 56 N C -0.338 175.173 175.510 0.002 0.000 1.074 56 N CA -0.307 52.738 53.050 -0.007 0.000 0.850 56 N CB 2.027 40.500 38.487 -0.024 0.000 1.228 56 N HN 0.043 nan 8.380 nan 0.000 0.491 57 A N 1.772 124.599 122.820 0.011 0.000 2.425 57 A HA 0.338 4.657 4.320 -0.001 0.000 0.249 57 A C 0.296 177.897 177.584 0.029 0.000 1.084 57 A CA -0.241 51.811 52.037 0.024 0.000 0.781 57 A CB -0.056 18.959 19.000 0.025 0.000 1.019 57 A HN 0.670 nan 8.150 nan 0.000 0.490 58 L N 2.305 123.558 121.223 0.051 0.000 2.417 58 L HA 0.219 4.558 4.340 -0.001 0.000 0.268 58 L C 0.575 177.487 176.870 0.070 0.000 1.158 58 L CA -0.476 54.406 54.840 0.069 0.000 0.819 58 L CB 0.504 42.636 42.059 0.122 0.000 1.112 58 L HN 0.970 nan 8.230 nan 0.000 0.458 59 N N 1.584 120.331 118.700 0.079 0.000 2.525 59 N HA 0.417 5.157 4.740 -0.001 0.000 0.288 59 N C 0.293 175.866 175.510 0.104 0.000 1.242 59 N CA -0.334 52.766 53.050 0.084 0.000 0.905 59 N CB 1.097 39.633 38.487 0.082 0.000 1.258 59 N HN 0.500 nan 8.380 nan 0.000 0.551 60 A N -0.366 122.515 122.820 0.101 0.000 1.933 60 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 60 A C 1.849 179.511 177.584 0.130 0.000 1.175 60 A CA 1.164 53.261 52.037 0.100 0.000 0.628 60 A CB -1.295 17.757 19.000 0.087 0.000 0.814 60 A HN 0.696 nan 8.150 nan 0.000 0.444 61 Y N 1.450 121.769 120.300 0.032 0.000 2.114 61 Y HA -0.227 4.322 4.550 -0.001 0.000 0.284 61 Y C 2.249 178.172 175.900 0.038 0.000 1.143 61 Y CA 2.215 60.333 58.100 0.029 0.000 1.135 61 Y CB -0.265 38.204 38.460 0.016 0.000 0.980 61 Y HN 0.332 nan 8.280 nan 0.000 0.499 62 N N 0.194 118.959 118.700 0.108 0.000 2.244 62 N HA -0.142 4.597 4.740 -0.001 0.000 0.183 62 N C 1.922 177.445 175.510 0.022 0.000 1.016 62 N CA 1.255 54.313 53.050 0.013 0.000 0.866 62 N CB -0.697 37.817 38.487 0.045 0.000 0.980 62 N HN 0.498 nan 8.380 nan 0.000 0.430 63 A N 0.889 123.773 122.820 0.106 0.000 1.933 63 A HA 0.023 4.342 4.320 -0.001 0.000 0.218 63 A C 2.336 180.048 177.584 0.214 0.000 1.175 63 A CA 1.847 54.036 52.037 0.254 0.000 0.628 63 A CB -0.678 18.481 19.000 0.265 0.000 0.814 63 A HN 0.312 nan 8.150 nan 0.000 0.444 64 A N -0.964 121.886 122.820 0.050 0.000 1.929 64 A HA 0.083 4.402 4.320 -0.001 0.000 0.216 64 A C 2.004 179.562 177.584 -0.042 0.000 1.176 64 A CA 1.481 53.517 52.037 -0.001 0.000 0.628 64 A CB -0.459 18.505 19.000 -0.061 0.000 0.816 64 A HN 0.396 nan 8.150 nan 0.000 0.444 65 L N -0.372 120.766 121.223 -0.142 0.000 2.046 65 L HA -0.080 4.259 4.340 -0.001 0.000 0.208 65 L C 2.396 179.240 176.870 -0.043 0.000 1.077 65 L CA 1.452 56.198 54.840 -0.156 0.000 0.747 65 L CB -0.719 41.189 42.059 -0.252 0.000 0.896 65 L HN 0.385 nan 8.230 nan 0.000 0.432 66 L N -1.625 119.600 121.223 0.002 0.000 2.072 66 L HA -0.140 4.199 4.340 -0.001 0.000 0.205 66 L C 2.588 179.507 176.870 0.080 0.000 1.079 66 L CA 1.031 55.881 54.840 0.018 0.000 0.752 66 L CB -0.672 41.357 42.059 -0.049 0.000 0.906 66 L HN 0.255 nan 8.230 nan 0.000 0.436 67 A N 0.228 123.170 122.820 0.203 0.000 1.883 67 A HA -0.239 4.081 4.320 -0.001 0.000 0.217 67 A C 2.310 179.961 177.584 0.111 0.000 1.186 67 A CA 1.778 53.959 52.037 0.239 0.000 0.624 67 A CB -0.378 18.771 19.000 0.248 0.000 0.822 67 A HN 0.316 nan 8.150 nan 0.000 0.444 68 K N -0.466 119.970 120.400 0.060 0.000 2.057 68 K HA -0.087 4.232 4.320 -0.001 0.000 0.207 68 K C 1.838 178.458 176.600 0.033 0.000 1.049 68 K CA 1.384 57.689 56.287 0.030 0.000 0.931 68 K CB -0.346 32.155 32.500 0.001 0.000 0.714 68 K HN 0.446 nan 8.250 nan 0.000 0.440 69 I N 1.175 121.765 120.570 0.034 0.000 2.252 69 I HA -0.219 3.950 4.170 -0.001 0.000 0.245 69 I C 2.156 178.307 176.117 0.056 0.000 1.102 69 I CA 1.457 62.781 61.300 0.041 0.000 1.385 69 I CB -0.729 37.298 38.000 0.045 0.000 1.064 69 I HN 0.165 nan 8.210 nan 0.000 0.414 70 L N 0.064 121.328 121.223 0.068 0.000 2.558 70 L HA 0.021 4.360 4.340 -0.001 0.000 0.225 70 L C 0.570 177.473 176.870 0.054 0.000 1.128 70 L CA 0.239 55.119 54.840 0.067 0.000 0.868 70 L CB -0.212 41.889 42.059 0.069 0.000 1.006 70 L HN 0.247 nan 8.230 nan 0.000 0.454 71 K N 0.317 120.750 120.400 0.055 0.000 3.161 71 K HA -0.138 4.181 4.320 -0.001 0.000 0.270 71 K C -0.604 176.027 176.600 0.051 0.000 1.115 71 K CA 0.553 56.866 56.287 0.043 0.000 0.789 71 K CB -1.727 30.789 32.500 0.027 0.000 1.256 71 K HN 0.320 nan 8.250 nan 0.000 0.492 72 V N -4.106 115.857 119.914 0.082 0.000 3.160 72 V HA 0.712 4.831 4.120 -0.001 0.000 0.310 72 V C 0.184 176.336 176.094 0.098 0.000 1.181 72 V CA -0.752 61.604 62.300 0.094 0.000 1.047 72 V CB 2.031 33.936 31.823 0.138 0.000 1.068 72 V HN 0.137 nan 8.190 nan 0.000 0.441 73 S N 0.067 115.802 115.700 0.058 0.000 2.601 73 S HA 0.384 4.853 4.470 -0.001 0.000 0.271 73 S C 0.928 175.494 174.600 -0.056 0.000 1.305 73 S CA 0.071 58.272 58.200 0.001 0.000 1.022 73 S CB 1.418 64.598 63.200 -0.034 0.000 0.940 73 S HN 0.926 nan 8.310 nan 0.000 0.525 74 V N 3.972 123.792 119.914 -0.157 0.000 2.490 74 V HA -0.122 3.997 4.120 -0.001 0.000 0.250 74 V C 2.301 178.026 176.094 -0.614 0.000 1.061 74 V CA 2.051 64.049 62.300 -0.504 0.000 1.064 74 V CB -0.929 30.688 31.823 -0.344 0.000 0.670 74 V HN 0.898 nan 8.190 nan 0.000 0.461 75 E N -0.124 119.900 120.200 -0.294 0.000 2.267 75 E HA -0.238 4.111 4.350 -0.001 0.000 0.197 75 E C 2.037 178.535 176.600 -0.171 0.000 0.998 75 E CA 1.116 57.390 56.400 -0.210 0.000 0.830 75 E CB -0.089 29.537 29.700 -0.123 0.000 0.751 75 E HN 0.712 nan 8.360 nan 0.000 0.491 76 E N -0.638 119.484 120.200 -0.130 0.000 2.427 76 E HA -0.113 4.236 4.350 -0.001 0.000 0.196 76 E C 1.154 177.831 176.600 0.128 0.000 1.028 76 E CA 0.713 57.127 56.400 0.023 0.000 0.864 76 E CB 0.127 29.892 29.700 0.108 0.000 0.813 76 E HN 0.423 nan 8.360 nan 0.000 0.514 77 F N -2.616 117.342 119.950 0.014 0.000 2.658 77 F HA 0.369 4.895 4.527 -0.002 0.000 0.293 77 F C 0.781 176.593 175.800 0.021 0.000 0.986 77 F CA -0.665 57.348 58.000 0.021 0.000 1.182 77 F CB 0.623 39.644 39.000 0.035 0.000 0.965 77 F HN -0.232 nan 8.300 nan 0.000 0.659 78 S N 2.104 117.586 115.700 -0.363 0.000 2.664 78 S HA 0.455 4.924 4.470 -0.001 0.000 0.262 78 S C -2.224 172.255 174.600 -0.201 0.000 1.229 78 S CA -1.316 56.773 58.200 -0.185 0.000 1.151 78 S CB 0.837 63.963 63.200 -0.122 0.000 1.054 78 S HN -0.159 nan 8.310 nan 0.000 0.483 79 P HA -0.126 nan 4.420 nan 0.000 0.216 79 P C 1.659 178.919 177.300 -0.066 0.000 1.150 79 P CA 1.219 64.263 63.100 -0.093 0.000 0.837 79 P CB 0.087 31.752 31.700 -0.057 0.000 0.786 80 S N -0.978 114.698 115.700 -0.041 0.000 2.387 80 S HA -0.096 4.373 4.470 -0.001 0.000 0.226 80 S C 1.976 176.568 174.600 -0.014 0.000 1.026 80 S CA 0.952 59.143 58.200 -0.016 0.000 0.972 80 S CB -1.608 61.592 63.200 0.000 0.000 0.814 80 S HN 0.058 nan 8.310 nan 0.000 0.477 81 I N 2.202 122.754 120.570 -0.030 0.000 2.394 81 I HA -0.103 4.066 4.170 -0.001 0.000 0.251 81 I C 2.975 179.071 176.117 -0.036 0.000 1.136 81 I CA 0.985 62.272 61.300 -0.022 0.000 1.425 81 I CB -0.539 37.450 38.000 -0.018 0.000 1.079 81 I HN 0.424 nan 8.210 nan 0.000 0.425 82 A N 0.973 123.745 122.820 -0.080 0.000 1.898 82 A HA -0.231 4.088 4.320 -0.001 0.000 0.216 82 A C 2.339 179.924 177.584 0.003 0.000 1.181 82 A CA 1.756 53.751 52.037 -0.069 0.000 0.620 82 A CB -0.475 18.453 19.000 -0.120 0.000 0.819 82 A HN 0.322 nan 8.150 nan 0.000 0.442 83 R N 0.456 120.959 120.500 0.005 0.000 2.096 83 R HA -0.135 4.204 4.340 -0.001 0.000 0.235 83 R C 2.045 178.414 176.300 0.116 0.000 1.127 83 R CA 2.027 58.165 56.100 0.064 0.000 0.968 83 R CB -0.521 29.797 30.300 0.030 0.000 0.861 83 R HN 0.679 nan 8.270 nan 0.000 0.440 84 E N 0.201 120.441 120.200 0.066 0.000 2.051 84 E HA -0.202 4.147 4.350 -0.001 0.000 0.192 84 E C 1.920 178.564 176.600 0.074 0.000 0.991 84 E CA 1.753 58.190 56.400 0.063 0.000 0.799 84 E CB -0.174 29.550 29.700 0.040 0.000 0.748 84 E HN 0.491 nan 8.360 nan 0.000 0.449 85 I N 0.493 121.106 120.570 0.071 0.000 2.264 85 I HA -0.278 3.892 4.170 -0.001 0.000 0.248 85 I C 2.435 178.623 176.117 0.120 0.000 1.111 85 I CA 1.272 62.617 61.300 0.075 0.000 1.382 85 I CB -0.369 37.660 38.000 0.048 0.000 1.060 85 I HN 0.285 nan 8.210 nan 0.000 0.418 86 Y N 1.973 122.289 120.300 0.026 0.000 2.200 86 Y HA -0.137 4.412 4.550 -0.001 0.000 0.290 86 Y C 1.607 177.575 175.900 0.113 0.000 1.137 86 Y CA 0.947 59.092 58.100 0.075 0.000 1.163 86 Y CB -0.275 38.211 38.460 0.042 0.000 0.988 86 Y HN 0.100 nan 8.280 nan 0.000 0.518 90 E N 1.545 121.280 120.200 -0.774 0.000 2.160 90 E HA -0.099 4.251 4.350 -0.001 0.000 0.195 90 E C 1.924 178.140 176.600 -0.640 0.000 0.991 90 E CA 1.242 57.116 56.400 -0.876 0.000 0.810 90 E CB -0.089 29.334 29.700 -0.462 0.000 0.742 90 E HN 0.527 nan 8.360 nan 0.000 0.466 91 A N 0.712 123.275 122.820 -0.429 0.000 2.235 91 A HA -0.026 4.294 4.320 -0.001 0.000 0.208 91 A C 2.091 179.502 177.584 -0.289 0.000 1.172 91 A CA 0.698 52.571 52.037 -0.273 0.000 0.786 91 A CB -0.211 18.684 19.000 -0.174 0.000 0.804 91 A HN 0.221 nan 8.150 nan 0.000 0.479 92 V N -3.985 115.684 119.914 -0.408 0.000 3.650 92 V HA 0.159 4.279 4.120 -0.001 0.000 0.271 92 V C 0.578 176.518 176.094 -0.256 0.000 1.281 92 V CA -0.111 62.014 62.300 -0.291 0.000 1.120 92 V CB -1.464 30.246 31.823 -0.188 0.000 0.856 92 V HN 0.564 nan 8.190 nan 0.000 0.443 93 H N 2.025 120.851 119.070 -0.406 0.000 2.944 93 H HA 0.294 4.849 4.556 -0.001 0.000 0.278 93 H C -0.054 175.092 175.328 -0.302 0.000 1.083 93 H CA -0.529 55.261 56.048 -0.430 0.000 1.479 93 H CB 0.201 29.585 29.762 -0.630 0.000 1.486 93 H HN 0.404 nan 8.280 nan 0.000 0.493 94 H N 2.856 121.882 119.070 -0.073 0.000 2.629 94 H HA 0.139 4.695 4.556 -0.001 0.000 0.357 94 H C 0.381 175.657 175.328 -0.087 0.000 1.121 94 H CA 0.292 56.324 56.048 -0.027 0.000 1.406 94 H CB 0.901 30.646 29.762 -0.028 0.000 1.456 94 H HN 0.694 nan 8.280 nan 0.000 0.579 95 H N 0.163 119.312 119.070 0.132 0.000 3.196 95 H HA 0.154 4.708 4.556 -0.002 0.000 0.303 95 H C 0.315 175.699 175.328 0.094 0.000 1.605 95 H CA -0.626 55.461 56.048 0.064 0.000 1.351 95 H CB 1.140 30.941 29.762 0.064 0.000 1.860 95 H HN 0.602 nan 8.280 nan 0.000 0.697 96 H N 0.583 119.797 119.070 0.239 0.000 2.711 96 H HA -0.015 4.540 4.556 -0.002 0.000 0.381 96 H C 0.721 176.145 175.328 0.161 0.000 1.535 96 H CA 0.174 56.334 56.048 0.187 0.000 1.470 96 H CB 0.284 30.159 29.762 0.189 0.000 1.551 96 H HN 0.649 nan 8.280 nan 0.000 0.613 97 H N 0.000 119.305 119.070 0.392 0.000 2.539 97 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 97 H CA 0.000 56.140 56.048 0.153 0.000 1.023 97 H CB 0.000 29.825 29.762 0.105 0.000 1.292 97 H HN 0.000 nan 8.280 nan 0.000 0.496