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 3oi2_1_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.295 177.300 -0.009 0.000 1.155 2 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 2 P CB 0.000 31.690 31.700 -0.016 0.000 0.726 3 I N 0.065 120.632 120.570 -0.006 0.000 2.668 3 I HA 0.328 4.497 4.170 -0.001 0.000 0.276 3 I C 0.267 176.385 176.117 0.001 0.000 1.139 3 I CA -0.388 60.912 61.300 -0.000 0.000 1.133 3 I CB -0.305 37.695 38.000 0.000 0.000 1.327 3 I HN 0.436 nan 8.210 nan 0.000 0.520 4 T N 2.190 116.745 114.554 0.002 0.000 2.772 4 T HA -0.111 4.239 4.350 -0.001 0.000 0.268 4 T C 1.202 175.904 174.700 0.004 0.000 1.025 4 T CA 0.526 62.628 62.100 0.003 0.000 1.139 4 T CB 0.380 69.251 68.868 0.004 0.000 1.053 4 T HN 0.748 nan 8.240 nan 0.000 0.483 5 K N 2.667 123.069 120.400 0.003 0.000 2.113 5 K HA -0.204 4.116 4.320 -0.001 0.000 0.208 5 K C 2.261 178.865 176.600 0.006 0.000 1.047 5 K CA 2.020 58.309 56.287 0.004 0.000 0.928 5 K CB -0.174 32.328 32.500 0.003 0.000 0.716 5 K HN 0.771 nan 8.250 nan 0.000 0.446 6 E N 0.926 121.130 120.200 0.006 0.000 2.110 6 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 6 E C 2.068 178.674 176.600 0.010 0.000 0.988 6 E CA 1.113 57.517 56.400 0.007 0.000 0.804 6 E CB 0.048 29.751 29.700 0.006 0.000 0.745 6 E HN 0.380 nan 8.360 nan 0.000 0.458 7 E N 0.675 120.882 120.200 0.011 0.000 2.112 7 E HA -0.142 4.208 4.350 -0.001 0.000 0.190 7 E C 1.978 178.590 176.600 0.020 0.000 0.979 7 E CA 0.559 56.968 56.400 0.016 0.000 0.814 7 E CB 0.195 29.904 29.700 0.014 0.000 0.762 7 E HN 0.001 nan 8.360 nan 0.000 0.460 8 K N 0.390 120.800 120.400 0.016 0.000 1.978 8 K HA -0.240 4.080 4.320 -0.001 0.000 0.214 8 K C 2.277 178.890 176.600 0.022 0.000 1.049 8 K CA 1.585 57.882 56.287 0.017 0.000 0.939 8 K CB 0.020 32.525 32.500 0.009 0.000 0.721 8 K HN -0.039 nan 8.250 nan 0.000 0.441 9 Q N 1.100 120.910 119.800 0.017 0.000 2.082 9 Q HA -0.274 4.066 4.340 -0.001 0.000 0.211 9 Q C 1.991 178.005 176.000 0.023 0.000 1.002 9 Q CA 2.087 57.900 55.803 0.016 0.000 0.868 9 Q CB -0.567 28.178 28.738 0.011 0.000 0.931 9 Q HN 0.250 nan 8.270 nan 0.000 0.414 10 K N 0.309 120.722 120.400 0.022 0.000 2.081 10 K HA -0.215 4.105 4.320 -0.001 0.000 0.222 10 K C 1.906 178.535 176.600 0.048 0.000 1.055 10 K CA 2.490 58.792 56.287 0.026 0.000 0.954 10 K CB -0.868 31.648 32.500 0.026 0.000 0.732 10 K HN 0.131 nan 8.250 nan 0.000 0.458 11 V N 0.712 120.673 119.914 0.079 0.000 2.270 11 V HA -0.197 3.922 4.120 -0.001 0.000 0.245 11 V C 2.433 178.636 176.094 0.181 0.000 1.043 11 V CA 2.104 64.502 62.300 0.164 0.000 1.014 11 V CB -0.511 31.396 31.823 0.139 0.000 0.645 11 V HN 0.342 nan 8.190 nan 0.000 0.447 12 I N 0.178 120.805 120.570 0.095 0.000 2.145 12 I HA -0.406 3.764 4.170 -0.001 0.000 0.244 12 I C 2.774 178.920 176.117 0.048 0.000 1.075 12 I CA 2.067 63.406 61.300 0.065 0.000 1.332 12 I CB -0.499 37.515 38.000 0.023 0.000 1.033 12 I HN 0.409 nan 8.210 nan 0.000 0.410 13 Q N 0.018 119.832 119.800 0.023 0.000 2.079 13 Q HA -0.248 4.092 4.340 -0.001 0.000 0.200 13 Q C 2.129 178.109 176.000 -0.034 0.000 0.974 13 Q CA 1.449 57.243 55.803 -0.015 0.000 0.840 13 Q CB -0.220 28.509 28.738 -0.014 0.000 0.898 13 Q HN 0.355 nan 8.270 nan 0.000 0.430 14 E N 0.192 120.375 120.200 -0.027 0.000 2.265 14 E HA -0.141 4.209 4.350 -0.001 0.000 0.196 14 E C 0.479 176.885 176.600 -0.323 0.000 0.996 14 E CA 1.047 57.357 56.400 -0.149 0.000 0.832 14 E CB 0.058 29.680 29.700 -0.129 0.000 0.756 14 E HN 0.323 nan 8.360 nan 0.000 0.491 15 F N -0.959 118.965 119.950 -0.044 0.000 2.706 15 F HA 0.474 5.001 4.527 -0.001 0.000 0.313 15 F C 0.931 176.683 175.800 -0.080 0.000 1.096 15 F CA -0.093 57.880 58.000 -0.046 0.000 1.219 15 F CB 0.220 39.202 39.000 -0.030 0.000 1.051 15 F HN 0.003 nan 8.300 nan 0.000 0.568 16 A N 0.573 123.392 122.820 -0.001 0.000 2.339 16 A HA 0.248 4.567 4.320 -0.001 0.000 0.272 16 A C 1.428 178.907 177.584 -0.176 0.000 1.182 16 A CA 0.111 52.058 52.037 -0.151 0.000 0.819 16 A CB 0.408 19.271 19.000 -0.227 0.000 1.115 16 A HN 0.285 nan 8.150 nan 0.000 0.512 17 R N -1.315 118.957 120.500 -0.381 0.000 2.549 17 R HA 0.286 4.625 4.340 -0.001 0.000 0.344 17 R C -1.327 174.967 176.300 -0.011 0.000 0.979 17 R CA 0.328 56.329 56.100 -0.164 0.000 1.140 17 R CB -0.002 30.283 30.300 -0.024 0.000 1.377 17 R HN 0.780 nan 8.270 nan 0.000 0.541 18 F N -3.039 116.925 119.950 0.023 0.000 2.866 18 F HA 0.338 4.864 4.527 -0.001 0.000 0.327 18 F C -3.136 172.673 175.800 0.015 0.000 1.139 18 F CA -2.690 55.319 58.000 0.016 0.000 0.920 18 F CB -0.165 38.845 39.000 0.017 0.000 1.288 18 F HN -0.264 nan 8.300 nan 0.000 0.449 19 P HA 0.352 nan 4.420 nan 0.000 0.255 19 P C 0.602 178.078 177.300 0.292 0.000 1.161 19 P CA 2.286 65.500 63.100 0.190 0.000 0.768 19 P CB 0.023 31.813 31.700 0.150 0.000 0.746 20 G N 3.546 112.423 108.800 0.128 0.000 2.466 20 G HA2 -0.019 3.940 3.960 -0.001 0.000 0.218 20 G HA3 -0.019 3.940 3.960 -0.001 0.000 0.218 20 G C -0.569 174.285 174.900 -0.077 0.000 1.237 20 G CA 0.151 45.332 45.100 0.134 0.000 0.954 20 G HN 0.763 nan 8.290 nan 0.000 0.580 21 D N -1.439 118.966 120.400 0.008 0.000 3.360 21 D HA -0.021 4.618 4.640 -0.001 0.000 0.253 21 D C 1.042 177.275 176.300 -0.112 0.000 1.039 21 D CA 2.277 56.120 54.000 -0.262 0.000 0.980 21 D CB -1.414 38.729 40.800 -1.094 0.000 0.986 21 D HN 1.746 nan 8.370 nan 0.000 0.422 22 T N -0.685 113.868 114.554 -0.002 0.000 3.252 22 T HA 0.530 4.880 4.350 -0.001 0.000 0.250 22 T C 1.079 175.781 174.700 0.003 0.000 1.123 22 T CA 0.612 62.712 62.100 0.001 0.000 1.006 22 T CB 0.762 69.642 68.868 0.021 0.000 0.992 22 T HN 0.527 nan 8.240 nan 0.000 0.547 23 G N 0.155 108.956 108.800 0.002 0.000 3.187 23 G HA2 0.586 4.546 3.960 -0.001 0.000 0.175 23 G HA3 0.586 4.546 3.960 -0.001 0.000 0.175 23 G C -0.506 174.397 174.900 0.005 0.000 1.112 23 G CA -0.138 44.969 45.100 0.011 0.000 0.821 23 G HN 0.980 nan 8.290 nan 0.000 0.636 24 S N -3.273 112.447 115.700 0.032 0.000 3.345 24 S HA -0.113 4.357 4.470 -0.001 0.000 0.804 24 S C 1.204 175.831 174.600 0.045 0.000 1.022 24 S CA 0.949 59.179 58.200 0.049 0.000 1.189 24 S CB -1.233 61.982 63.200 0.025 0.000 0.797 24 S HN 1.348 nan 8.310 nan 0.000 0.296 25 T N 3.636 118.238 114.554 0.079 0.000 2.614 25 T HA -0.123 4.227 4.350 -0.001 0.000 0.263 25 T C 1.737 176.466 174.700 0.050 0.000 1.055 25 T CA 1.810 63.961 62.100 0.086 0.000 1.162 25 T CB -0.680 68.280 68.868 0.154 0.000 0.863 25 T HN 0.755 nan 8.240 nan 0.000 0.414 26 E N 1.196 121.434 120.200 0.063 0.000 2.095 26 E HA -0.167 4.182 4.350 -0.001 0.000 0.212 26 E C 2.459 179.043 176.600 -0.027 0.000 1.044 26 E CA 1.283 57.715 56.400 0.054 0.000 0.857 26 E CB -1.298 28.480 29.700 0.130 0.000 0.764 26 E HN 0.402 nan 8.360 nan 0.000 0.462 27 V N 1.661 121.577 119.914 0.003 0.000 2.295 27 V HA -0.281 3.838 4.120 -0.001 0.000 0.246 27 V C 2.620 178.672 176.094 -0.070 0.000 1.049 27 V CA 2.048 64.333 62.300 -0.025 0.000 1.024 27 V CB -0.803 31.025 31.823 0.008 0.000 0.648 27 V HN 0.214 nan 8.190 nan 0.000 0.447 28 Q N -0.151 119.625 119.800 -0.040 0.000 1.978 28 Q HA -0.250 4.090 4.340 -0.001 0.000 0.211 28 Q C 2.307 178.266 176.000 -0.069 0.000 1.013 28 Q CA 2.831 58.609 55.803 -0.041 0.000 0.869 28 Q CB -0.642 28.083 28.738 -0.021 0.000 0.953 28 Q HN 0.521 nan 8.270 nan 0.000 0.415 29 V N 0.942 120.814 119.914 -0.071 0.000 2.232 29 V HA -0.414 3.706 4.120 -0.001 0.000 0.251 29 V C 2.250 178.243 176.094 -0.168 0.000 1.048 29 V CA 2.253 64.496 62.300 -0.096 0.000 1.029 29 V CB -1.397 30.378 31.823 -0.081 0.000 0.658 29 V HN 0.637 nan 8.190 nan 0.000 0.464 30 A N -0.740 121.887 122.820 -0.322 0.000 1.954 30 A HA -0.299 4.021 4.320 -0.001 0.000 0.222 30 A C 2.100 179.541 177.584 -0.238 0.000 1.199 30 A CA 2.685 54.435 52.037 -0.478 0.000 0.657 30 A CB -0.758 17.609 19.000 -1.054 0.000 0.823 30 A HN 0.445 nan 8.150 nan 0.000 0.463 31 L N -0.569 120.562 121.223 -0.154 0.000 1.943 31 L HA -0.200 4.140 4.340 -0.001 0.000 0.215 31 L C 2.676 179.509 176.870 -0.063 0.000 1.074 31 L CA 2.145 56.938 54.840 -0.078 0.000 0.759 31 L CB -0.932 41.095 42.059 -0.053 0.000 0.888 31 L HN 0.493 nan 8.230 nan 0.000 0.433 32 L N -1.753 119.434 121.223 -0.060 0.000 1.971 32 L HA -0.295 4.045 4.340 -0.001 0.000 0.215 32 L C 2.357 179.199 176.870 -0.046 0.000 1.072 32 L CA 1.935 56.748 54.840 -0.045 0.000 0.758 32 L CB -1.648 40.386 42.059 -0.041 0.000 0.889 32 L HN 0.312 nan 8.230 nan 0.000 0.433 33 T N 0.792 115.306 114.554 -0.066 0.000 2.602 33 T HA -0.312 4.038 4.350 -0.001 0.000 0.264 33 T C 1.824 176.499 174.700 -0.043 0.000 1.085 33 T CA 2.294 64.356 62.100 -0.063 0.000 1.164 33 T CB -0.560 68.243 68.868 -0.109 0.000 0.860 33 T HN 0.165 nan 8.240 nan 0.000 0.442 34 L N 1.265 122.458 121.223 -0.049 0.000 1.970 34 L HA -0.118 4.222 4.340 -0.001 0.000 0.212 34 L C 2.616 179.481 176.870 -0.009 0.000 1.071 34 L CA 1.824 56.651 54.840 -0.021 0.000 0.751 34 L CB -0.574 41.475 42.059 -0.016 0.000 0.889 34 L HN 0.150 nan 8.230 nan 0.000 0.432 35 R N -0.495 119.997 120.500 -0.013 0.000 2.113 35 R HA -0.231 4.109 4.340 -0.001 0.000 0.244 35 R C 2.281 178.584 176.300 0.005 0.000 1.142 35 R CA 2.194 58.291 56.100 -0.005 0.000 0.953 35 R CB -0.848 29.446 30.300 -0.011 0.000 0.860 35 R HN 0.448 nan 8.270 nan 0.000 0.438 36 I N 1.215 121.783 120.570 -0.004 0.000 2.127 36 I HA -0.333 3.837 4.170 -0.001 0.000 0.241 36 I C 1.607 177.734 176.117 0.017 0.000 1.075 36 I CA 1.865 63.166 61.300 0.002 0.000 1.334 36 I CB -0.453 37.541 38.000 -0.010 0.000 1.040 36 I HN 0.299 nan 8.210 nan 0.000 0.405 37 N N -0.018 118.690 118.700 0.013 0.000 2.244 37 N HA -0.115 4.625 4.740 -0.001 0.000 0.183 37 N C 1.935 177.467 175.510 0.036 0.000 1.016 37 N CA 0.413 53.476 53.050 0.022 0.000 0.866 37 N CB -0.065 38.431 38.487 0.015 0.000 0.980 37 N HN 0.160 nan 8.380 nan 0.000 0.430 38 R N 1.048 121.568 120.500 0.034 0.000 2.091 38 R HA -0.045 4.295 4.340 -0.001 0.000 0.238 38 R C 2.044 178.394 176.300 0.084 0.000 1.136 38 R CA 0.823 56.951 56.100 0.046 0.000 0.959 38 R CB -0.813 29.504 30.300 0.028 0.000 0.856 38 R HN 0.355 nan 8.270 nan 0.000 0.437 39 L N -0.017 121.256 121.223 0.083 0.000 2.049 39 L HA -0.139 4.201 4.340 -0.001 0.000 0.203 39 L C 2.388 179.347 176.870 0.148 0.000 1.074 39 L CA 1.302 56.227 54.840 0.143 0.000 0.749 39 L CB -0.609 41.508 42.059 0.098 0.000 0.907 39 L HN 0.204 nan 8.230 nan 0.000 0.439 40 S N 0.122 115.873 115.700 0.084 0.000 2.401 40 S HA -0.353 4.116 4.470 -0.001 0.000 0.236 40 S C 1.816 176.452 174.600 0.060 0.000 1.058 40 S CA 2.368 60.606 58.200 0.064 0.000 1.151 40 S CB -0.302 62.924 63.200 0.043 0.000 1.049 40 S HN 0.482 nan 8.310 nan 0.000 0.432 41 E N -0.230 120.008 120.200 0.064 0.000 2.130 41 E HA -0.194 4.156 4.350 -0.001 0.000 0.196 41 E C 1.842 178.483 176.600 0.068 0.000 0.998 41 E CA 1.835 58.266 56.400 0.052 0.000 0.806 41 E CB -0.450 29.280 29.700 0.051 0.000 0.738 41 E HN 0.847 nan 8.360 nan 0.000 0.459 42 H N -0.060 119.032 119.070 0.037 0.000 2.267 42 H HA -0.099 4.457 4.556 -0.001 0.000 0.297 42 H C 1.905 177.277 175.328 0.074 0.000 1.080 42 H CA 2.223 58.307 56.048 0.060 0.000 1.278 42 H CB -0.634 29.178 29.762 0.083 0.000 1.365 42 H HN 0.188 nan 8.280 nan 0.000 0.489 43 L N 0.386 121.357 121.223 -0.420 0.000 1.990 43 L HA -0.219 4.120 4.340 -0.001 0.000 0.213 43 L C 2.796 179.552 176.870 -0.191 0.000 1.072 43 L CA 1.982 56.591 54.840 -0.385 0.000 0.755 43 L CB -0.638 41.379 42.059 -0.070 0.000 0.889 43 L HN 0.310 nan 8.230 nan 0.000 0.432 44 K N -0.365 119.982 120.400 -0.089 0.000 2.207 44 K HA -0.246 4.074 4.320 -0.001 0.000 0.208 44 K C 1.755 178.298 176.600 -0.095 0.000 1.046 44 K CA 1.799 58.050 56.287 -0.059 0.000 0.929 44 K CB -0.036 32.449 32.500 -0.026 0.000 0.720 44 K HN 0.189 nan 8.250 nan 0.000 0.463 45 V N -0.887 118.935 119.914 -0.153 0.000 2.403 45 V HA -0.082 4.038 4.120 -0.001 0.000 0.239 45 V C 0.436 176.375 176.094 -0.259 0.000 1.041 45 V CA 0.870 63.039 62.300 -0.218 0.000 1.051 45 V CB -0.336 31.304 31.823 -0.305 0.000 0.704 45 V HN 0.228 nan 8.190 nan 0.000 0.472 46 H N 1.304 120.264 119.070 -0.184 0.000 3.008 46 H HA 0.193 4.749 4.556 -0.000 0.000 0.268 46 H C 1.037 176.228 175.328 -0.229 0.000 1.323 46 H CA -0.244 55.690 56.048 -0.191 0.000 1.401 46 H CB 0.384 30.041 29.762 -0.175 0.000 1.556 46 H HN 0.329 nan 8.280 nan 0.000 0.502 47 K N 1.868 122.233 120.400 -0.059 0.000 2.076 47 K HA -0.038 4.282 4.320 -0.001 0.000 0.204 47 K C 1.292 177.757 176.600 -0.225 0.000 1.051 47 K CA 0.503 56.728 56.287 -0.104 0.000 0.949 47 K CB 0.228 32.687 32.500 -0.070 0.000 0.726 47 K HN 0.267 nan 8.250 nan 0.000 0.443 48 K N 1.600 121.879 120.400 -0.202 0.000 2.585 48 K HA -0.060 4.260 4.320 -0.001 0.000 0.194 48 K C 0.188 176.562 176.600 -0.377 0.000 1.037 48 K CA 0.578 56.670 56.287 -0.325 0.000 0.964 48 K CB -0.338 32.081 32.500 -0.135 0.000 0.787 48 K HN 0.127 nan 8.250 nan 0.000 0.488 49 D N 0.802 121.061 120.400 -0.236 0.000 2.494 49 D HA 0.013 4.653 4.640 -0.001 0.000 0.217 49 D C 0.633 176.970 176.300 0.062 0.000 1.153 49 D CA -0.046 53.924 54.000 -0.050 0.000 0.954 49 D CB 0.238 41.072 40.800 0.056 0.000 1.034 49 D HN 0.057 nan 8.370 nan 0.000 0.518 50 H N 1.991 121.188 119.070 0.211 0.000 2.418 50 H HA 0.003 4.558 4.556 -0.001 0.000 0.300 50 H C 1.236 176.691 175.328 0.211 0.000 1.041 50 H CA 0.796 56.941 56.048 0.163 0.000 1.364 50 H CB 0.157 29.948 29.762 0.049 0.000 1.439 50 H HN 0.514 nan 8.280 nan 0.000 0.540 51 H N 0.438 119.632 119.070 0.208 0.000 2.319 51 H HA -0.100 4.456 4.556 -0.001 0.000 0.297 51 H C 2.413 177.820 175.328 0.132 0.000 1.097 51 H CA 1.596 57.725 56.048 0.136 0.000 1.285 51 H CB -0.399 29.415 29.762 0.086 0.000 1.368 51 H HN 0.113 nan 8.280 nan 0.000 0.495 52 S N -0.017 115.858 115.700 0.293 0.000 2.377 52 S HA -0.310 4.160 4.470 -0.001 0.000 0.224 52 S C 2.076 176.798 174.600 0.203 0.000 1.042 52 S CA 1.605 59.934 58.200 0.215 0.000 1.086 52 S CB -0.630 62.724 63.200 0.257 0.000 0.995 52 S HN 0.656 nan 8.310 nan 0.000 0.428 53 H N 2.020 121.188 119.070 0.163 0.000 2.437 53 H HA -0.160 4.396 4.556 -0.001 0.000 0.296 53 H C 2.395 177.775 175.328 0.086 0.000 1.121 53 H CA 2.034 58.159 56.048 0.128 0.000 1.255 53 H CB -0.241 29.620 29.762 0.166 0.000 1.366 53 H HN 0.326 nan 8.280 nan 0.000 0.512 54 R N 0.100 120.686 120.500 0.144 0.000 2.097 54 R HA -0.139 4.201 4.340 -0.001 0.000 0.236 54 R C 2.686 178.965 176.300 -0.035 0.000 1.135 54 R CA 1.867 57.994 56.100 0.044 0.000 0.934 54 R CB -0.835 29.503 30.300 0.064 0.000 0.846 54 R HN 0.409 nan 8.270 nan 0.000 0.431 55 G N 1.731 110.536 108.800 0.008 0.000 2.631 55 G HA2 -0.376 3.584 3.960 -0.001 0.000 0.219 55 G HA3 -0.376 3.584 3.960 -0.001 0.000 0.219 55 G C 1.312 176.179 174.900 -0.055 0.000 1.214 55 G CA 1.146 46.242 45.100 -0.007 0.000 0.785 55 G HN 0.373 nan 8.290 nan 0.000 0.596 56 L N 0.692 121.866 121.223 -0.081 0.000 2.026 56 L HA -0.222 4.118 4.340 -0.001 0.000 0.231 56 L C 2.833 179.605 176.870 -0.163 0.000 1.095 56 L CA 2.082 56.842 54.840 -0.133 0.000 0.810 56 L CB -0.866 41.058 42.059 -0.226 0.000 0.909 56 L HN 0.314 nan 8.230 nan 0.000 0.444 57 L N -1.787 119.284 121.223 -0.254 0.000 2.051 57 L HA -0.326 4.014 4.340 -0.001 0.000 0.214 57 L C 2.532 179.352 176.870 -0.083 0.000 1.076 57 L CA 2.220 56.959 54.840 -0.169 0.000 0.758 57 L CB -0.345 41.627 42.059 -0.145 0.000 0.890 57 L HN 0.463 nan 8.230 nan 0.000 0.433 58 M N -1.777 117.784 119.600 -0.065 0.000 2.160 58 M HA -0.171 4.309 4.480 -0.001 0.000 0.264 58 M C 2.293 178.571 176.300 -0.036 0.000 1.073 58 M CA 1.501 56.778 55.300 -0.039 0.000 1.142 58 M CB -0.243 32.341 32.600 -0.027 0.000 1.358 58 M HN 0.160 nan 8.290 nan 0.000 0.422 59 M N -0.102 119.475 119.600 -0.039 0.000 2.337 59 M HA -0.171 4.309 4.480 -0.001 0.000 0.261 59 M C 1.810 178.090 176.300 -0.034 0.000 1.067 59 M CA 1.035 56.316 55.300 -0.032 0.000 1.074 59 M CB -0.406 32.177 32.600 -0.028 0.000 1.395 59 M HN 0.185 nan 8.290 nan 0.000 0.431 60 V N -1.043 118.846 119.914 -0.041 0.000 2.492 60 V HA 0.010 4.130 4.120 -0.001 0.000 0.241 60 V C 2.551 178.631 176.094 -0.024 0.000 1.041 60 V CA 1.703 63.983 62.300 -0.033 0.000 1.057 60 V CB -1.364 30.435 31.823 -0.041 0.000 0.711 60 V HN 0.514 nan 8.190 nan 0.000 0.468 61 G N -0.278 108.506 108.800 -0.027 0.000 2.491 61 G HA2 -0.410 3.549 3.960 -0.001 0.000 0.218 61 G HA3 -0.410 3.549 3.960 -0.001 0.000 0.218 61 G C 1.479 176.369 174.900 -0.018 0.000 1.180 61 G CA 1.524 46.612 45.100 -0.019 0.000 0.774 61 G HN 0.484 nan 8.290 nan 0.000 0.562 62 Q N 0.196 119.983 119.800 -0.021 0.000 2.047 62 Q HA -0.208 4.132 4.340 -0.001 0.000 0.211 62 Q C 2.552 178.541 176.000 -0.017 0.000 1.005 62 Q CA 2.460 58.250 55.803 -0.022 0.000 0.866 62 Q CB -0.395 28.328 28.738 -0.025 0.000 0.938 62 Q HN 0.527 nan 8.270 nan 0.000 0.414 63 R N -0.491 119.999 120.500 -0.017 0.000 2.119 63 R HA -0.270 4.070 4.340 -0.001 0.000 0.246 63 R C 2.349 178.649 176.300 -0.000 0.000 1.146 63 R CA 1.958 58.051 56.100 -0.012 0.000 0.962 63 R CB -0.250 30.041 30.300 -0.015 0.000 0.863 63 R HN 0.227 nan 8.270 nan 0.000 0.442 64 R N 0.385 120.884 120.500 -0.001 0.000 2.088 64 R HA -0.176 4.164 4.340 -0.001 0.000 0.232 64 R C 2.111 178.409 176.300 -0.003 0.000 1.136 64 R CA 2.107 58.208 56.100 0.002 0.000 0.926 64 R CB -0.345 29.954 30.300 -0.000 0.000 0.837 64 R HN 0.088 nan 8.270 nan 0.000 0.429 65 R N -0.036 120.461 120.500 -0.005 0.000 2.196 65 R HA -0.213 4.127 4.340 -0.001 0.000 0.234 65 R C 2.157 178.469 176.300 0.020 0.000 1.113 65 R CA 2.297 58.396 56.100 -0.002 0.000 0.899 65 R CB -1.296 28.994 30.300 -0.016 0.000 0.863 65 R HN 0.186 nan 8.270 nan 0.000 0.430 66 L N 0.350 121.584 121.223 0.020 0.000 1.997 66 L HA -0.203 4.136 4.340 -0.001 0.000 0.216 66 L C 2.368 179.280 176.870 0.070 0.000 1.074 66 L CA 1.692 56.572 54.840 0.066 0.000 0.763 66 L CB -1.063 41.019 42.059 0.038 0.000 0.890 66 L HN 0.239 nan 8.230 nan 0.000 0.434 67 L N -1.115 120.116 121.223 0.014 0.000 2.129 67 L HA -0.259 4.081 4.340 -0.001 0.000 0.212 67 L C 2.788 179.535 176.870 -0.204 0.000 1.087 67 L CA 1.274 56.086 54.840 -0.046 0.000 0.757 67 L CB -0.397 41.676 42.059 0.022 0.000 0.896 67 L HN 0.317 nan 8.230 nan 0.000 0.434 68 R N -1.159 119.276 120.500 -0.108 0.000 2.093 68 R HA -0.190 4.149 4.340 -0.001 0.000 0.224 68 R C 2.455 178.693 176.300 -0.103 0.000 1.101 68 R CA 1.047 57.064 56.100 -0.138 0.000 0.979 68 R CB -0.294 29.973 30.300 -0.054 0.000 0.877 68 R HN 0.266 nan 8.270 nan 0.000 0.441 69 Y N 1.314 121.539 120.300 -0.125 0.000 2.114 69 Y HA -0.265 4.285 4.550 -0.000 0.000 0.284 69 Y C 1.923 177.760 175.900 -0.106 0.000 1.143 69 Y CA 1.738 59.783 58.100 -0.091 0.000 1.135 69 Y CB -0.603 37.822 38.460 -0.059 0.000 0.980 69 Y HN 0.136 nan 8.280 nan 0.000 0.499 70 L N 1.182 122.282 121.223 -0.206 0.000 1.971 70 L HA -0.273 4.067 4.340 -0.001 0.000 0.215 70 L C 2.576 179.241 176.870 -0.341 0.000 1.072 70 L CA 2.628 57.303 54.840 -0.275 0.000 0.758 70 L CB -1.531 40.486 42.059 -0.071 0.000 0.889 70 L HN 0.551 nan 8.230 nan 0.000 0.433 71 Q N -0.463 119.016 119.800 -0.535 0.000 2.112 71 Q HA -0.311 4.029 4.340 -0.001 0.000 0.206 71 Q C 2.459 178.283 176.000 -0.295 0.000 0.987 71 Q CA 2.379 57.783 55.803 -0.666 0.000 0.858 71 Q CB -0.278 27.851 28.738 -1.016 0.000 0.905 71 Q HN 0.639 nan 8.270 nan 0.000 0.420 72 R N -0.560 119.778 120.500 -0.270 0.000 2.119 72 R HA -0.097 4.243 4.340 -0.001 0.000 0.222 72 R C 1.729 177.908 176.300 -0.202 0.000 1.088 72 R CA 1.161 57.151 56.100 -0.184 0.000 0.984 72 R CB 0.116 30.332 30.300 -0.139 0.000 0.884 72 R HN 0.218 nan 8.270 nan 0.000 0.447 73 E N 0.746 120.749 120.200 -0.328 0.000 2.011 73 E HA -0.073 4.277 4.350 -0.001 0.000 0.191 73 E C -0.036 176.463 176.600 -0.169 0.000 0.980 73 E CA 0.958 57.171 56.400 -0.312 0.000 0.814 73 E CB -0.049 29.314 29.700 -0.561 0.000 0.775 73 E HN 0.363 nan 8.360 nan 0.000 0.454 74 D N 0.575 120.890 120.400 -0.143 0.000 2.462 74 D HA 0.097 4.737 4.640 -0.001 0.000 0.245 74 D C -2.005 174.311 176.300 0.027 0.000 1.122 74 D CA -1.962 52.011 54.000 -0.044 0.000 0.864 74 D CB 2.051 42.839 40.800 -0.021 0.000 1.098 74 D HN -0.172 nan 8.370 nan 0.000 0.541 75 P HA -0.119 nan 4.420 nan 0.000 0.223 75 P C 0.987 178.358 177.300 0.119 0.000 1.151 75 P CA 0.723 63.898 63.100 0.124 0.000 0.787 75 P CB 0.747 32.492 31.700 0.074 0.000 0.788 76 E N 2.504 122.747 120.200 0.071 0.000 1.993 76 E HA -0.200 4.149 4.350 -0.001 0.000 0.198 76 E C 2.083 178.719 176.600 0.061 0.000 0.999 76 E CA 1.503 57.933 56.400 0.050 0.000 0.850 76 E CB -0.817 28.904 29.700 0.035 0.000 0.796 76 E HN 0.145 nan 8.360 nan 0.000 0.482 77 R N -0.119 120.425 120.500 0.074 0.000 2.328 77 R HA -0.043 4.296 4.340 -0.001 0.000 0.200 77 R C 1.756 178.142 176.300 0.144 0.000 0.983 77 R CA 0.456 56.607 56.100 0.085 0.000 1.062 77 R CB -0.499 29.849 30.300 0.081 0.000 0.956 77 R HN 0.286 nan 8.270 nan 0.000 0.479 78 Y N 2.860 123.164 120.300 0.005 0.000 2.090 78 Y HA -0.111 4.439 4.550 0.000 0.000 0.274 78 Y C 1.970 177.879 175.900 0.015 0.000 1.110 78 Y CA 1.229 59.331 58.100 0.004 0.000 1.092 78 Y CB -0.560 37.893 38.460 -0.012 0.000 0.992 78 Y HN -0.082 nan 8.280 nan 0.000 0.479 79 R N 0.529 120.841 120.500 -0.313 0.000 2.191 79 R HA -0.311 4.029 4.340 -0.001 0.000 0.248 79 R C 2.423 178.616 176.300 -0.178 0.000 1.127 79 R CA 2.201 58.086 56.100 -0.359 0.000 0.943 79 R CB -1.292 28.906 30.300 -0.171 0.000 0.891 79 R HN 0.502 nan 8.270 nan 0.000 0.439 80 A N 1.096 123.883 122.820 -0.056 0.000 1.940 80 A HA -0.156 4.164 4.320 -0.001 0.000 0.219 80 A C 2.108 179.723 177.584 0.051 0.000 1.176 80 A CA 1.317 53.355 52.037 0.001 0.000 0.631 80 A CB -0.425 18.590 19.000 0.026 0.000 0.814 80 A HN 0.280 nan 8.150 nan 0.000 0.446 81 L N 0.024 121.294 121.223 0.078 0.000 1.993 81 L HA -0.047 4.292 4.340 -0.001 0.000 0.206 81 L C 2.176 179.091 176.870 0.076 0.000 1.074 81 L CA 2.055 56.979 54.840 0.140 0.000 0.746 81 L CB -0.661 41.481 42.059 0.139 0.000 0.896 81 L HN 0.447 nan 8.230 nan 0.000 0.435 82 I N -0.054 120.519 120.570 0.004 0.000 2.315 82 I HA -0.304 3.866 4.170 -0.001 0.000 0.251 82 I C 2.247 178.339 176.117 -0.042 0.000 1.125 82 I CA 2.114 63.392 61.300 -0.036 0.000 1.392 82 I CB -0.616 37.305 38.000 -0.131 0.000 1.065 82 I HN 0.741 nan 8.210 nan 0.000 0.424 83 E N 1.461 121.627 120.200 -0.056 0.000 2.012 83 E HA -0.291 4.059 4.350 -0.001 0.000 0.197 83 E C 2.209 178.823 176.600 0.024 0.000 1.007 83 E CA 1.621 58.002 56.400 -0.031 0.000 0.816 83 E CB -0.215 29.464 29.700 -0.035 0.000 0.762 83 E HN 0.498 nan 8.360 nan 0.000 0.451 84 K N 0.079 120.525 120.400 0.075 0.000 2.147 84 K HA -0.085 4.235 4.320 -0.001 0.000 0.205 84 K C 2.261 178.958 176.600 0.162 0.000 1.049 84 K CA 0.923 57.287 56.287 0.128 0.000 0.936 84 K CB -0.066 32.547 32.500 0.187 0.000 0.722 84 K HN 0.289 nan 8.250 nan 0.000 0.446 85 L N -0.045 121.256 121.223 0.130 0.000 2.313 85 L HA 0.017 4.357 4.340 -0.001 0.000 0.214 85 L C 0.620 177.509 176.870 0.032 0.000 1.119 85 L CA 0.291 55.168 54.840 0.061 0.000 0.809 85 L CB -0.310 41.731 42.059 -0.029 0.000 0.933 85 L HN 0.362 nan 8.230 nan 0.000 0.449 86 G N 1.843 110.657 108.800 0.024 0.000 2.387 86 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.270 86 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.270 86 G C -0.363 174.539 174.900 0.005 0.000 0.957 86 G CA 0.039 45.144 45.100 0.010 0.000 1.352 86 G HN 0.258 nan 8.290 nan 0.000 0.457 87 I N 0.591 121.160 120.570 -0.001 0.000 3.067 87 I HA 0.621 4.791 4.170 -0.001 0.000 0.312 87 I C 0.743 176.866 176.117 0.010 0.000 1.073 87 I CA -1.480 59.826 61.300 0.009 0.000 1.016 87 I CB 1.802 39.815 38.000 0.021 0.000 1.227 87 I HN 0.509 nan 8.210 nan 0.000 0.456 88 R N 1.761 122.276 120.500 0.025 0.000 2.127 88 R HA -0.110 4.230 4.340 -0.001 0.000 0.352 88 R C -0.480 175.830 176.300 0.016 0.000 1.151 88 R CA 0.419 56.537 56.100 0.030 0.000 0.994 88 R CB -1.773 28.559 30.300 0.054 0.000 2.901 88 R HN 1.014 nan 8.270 nan 0.000 0.493 89 G N 0.000 108.809 108.800 0.016 0.000 5.446 89 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 89 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 89 G CA 0.000 45.106 45.100 0.010 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925