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 1o42_1_A DATA FIRST_RESID 1 DATA SEQUENCE SIQAEEWYFG KITRRESERL LLNAENPRGT FLVRESETTK GAYCLSVSDF DATA SEQUENCE DNAKGLNVKH YKIRKLDSGG FYITSRTQFN SLQQLVAYYS KHADGLCHRL DATA SEQUENCE TTVCPT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.487 174.600 -0.188 0.000 1.055 1 S CA 0.000 58.137 58.200 -0.104 0.000 1.107 1 S CB 0.000 63.152 63.200 -0.080 0.000 0.593 2 I N 2.589 122.997 120.570 -0.270 0.000 2.614 2 I HA -0.055 4.121 4.170 0.011 0.000 0.258 2 I C 1.767 177.593 176.117 -0.485 0.000 1.189 2 I CA 0.878 61.899 61.300 -0.465 0.000 1.462 2 I CB -0.283 37.323 38.000 -0.657 0.000 1.092 2 I HN 0.636 nan 8.210 nan 0.000 0.442 3 Q N 1.725 121.343 119.800 -0.304 0.000 2.436 3 Q HA 0.050 4.396 4.340 0.011 0.000 0.209 3 Q C 2.302 178.256 176.000 -0.076 0.000 0.965 3 Q CA 1.161 56.922 55.803 -0.069 0.000 0.910 3 Q CB -0.008 28.729 28.738 -0.002 0.000 0.980 3 Q HN 0.743 nan 8.270 nan 0.000 0.491 4 A N 0.980 123.708 122.820 -0.153 0.000 2.123 4 A HA -0.032 4.294 4.320 0.011 0.000 0.214 4 A C 0.662 178.110 177.584 -0.227 0.000 1.152 4 A CA 0.231 52.180 52.037 -0.147 0.000 0.728 4 A CB 0.240 19.166 19.000 -0.123 0.000 0.814 4 A HN 0.083 nan 8.150 nan 0.000 0.464 5 E N 1.303 121.273 120.200 -0.383 0.000 2.324 5 E HA 0.036 4.392 4.350 0.011 0.000 0.271 5 E C 0.854 177.124 176.600 -0.550 0.000 1.028 5 E CA -0.040 55.941 56.400 -0.698 0.000 0.890 5 E CB 0.607 29.431 29.700 -1.460 0.000 1.004 5 E HN 0.628 nan 8.360 nan 0.000 0.431 6 E N 4.822 124.764 120.200 -0.431 0.000 2.204 6 E HA -0.183 4.173 4.350 0.011 0.000 0.195 6 E C 1.212 177.806 176.600 -0.010 0.000 0.990 6 E CA 1.040 57.332 56.400 -0.181 0.000 0.821 6 E CB -0.232 29.430 29.700 -0.063 0.000 0.750 6 E HN 0.756 nan 8.360 nan 0.000 0.477 7 W N -0.114 121.281 121.300 0.159 0.000 3.180 7 W HA 0.171 4.836 4.660 0.007 0.000 0.254 7 W C -0.001 176.702 176.519 0.307 0.000 1.318 7 W CA -0.901 56.531 57.345 0.144 0.000 1.608 7 W CB -0.864 28.575 29.460 -0.036 0.000 1.124 7 W HN -0.167 nan 8.180 nan 0.000 0.694 8 Y N 1.893 122.271 120.300 0.129 0.000 2.504 8 Y HA 0.219 4.777 4.550 0.014 0.000 0.351 8 Y C 0.198 176.307 175.900 0.348 0.000 0.988 8 Y CA -1.302 56.928 58.100 0.218 0.000 1.239 8 Y CB -0.013 38.379 38.460 -0.114 0.000 1.128 8 Y HN -0.212 nan 8.280 nan 0.000 0.525 9 F N 3.566 123.237 119.950 -0.464 0.000 2.765 9 F HA 0.255 4.787 4.527 0.009 0.000 0.302 9 F C 1.686 177.234 175.800 -0.419 0.000 1.111 9 F CA 0.108 57.912 58.000 -0.327 0.000 1.359 9 F CB -0.451 38.455 39.000 -0.157 0.000 1.097 9 F HN 0.808 nan 8.300 nan 0.000 0.577 10 G N 0.732 109.075 108.800 -0.762 0.000 2.583 10 G HA2 -0.406 3.560 3.960 0.011 0.000 0.292 10 G HA3 -0.406 3.560 3.960 0.011 0.000 0.292 10 G C 0.627 175.480 174.900 -0.078 0.000 1.203 10 G CA 0.162 45.027 45.100 -0.392 0.000 0.987 10 G HN 0.296 nan 8.290 nan 0.000 0.554 11 K N 1.634 122.046 120.400 0.020 0.000 2.502 11 K HA 0.436 4.763 4.320 0.011 0.000 0.244 11 K C 0.643 177.262 176.600 0.031 0.000 1.249 11 K CA -0.047 56.264 56.287 0.040 0.000 1.193 11 K CB -1.038 31.493 32.500 0.051 0.000 1.674 11 K HN 0.585 nan 8.250 nan 0.000 0.302 12 I N -1.213 119.380 120.570 0.038 0.000 2.648 12 I HA 0.429 4.605 4.170 0.011 0.000 0.304 12 I C 0.294 176.430 176.117 0.031 0.000 1.009 12 I CA -0.947 60.383 61.300 0.049 0.000 1.114 12 I CB 1.748 39.808 38.000 0.101 0.000 1.293 12 I HN 0.085 nan 8.210 nan 0.000 0.449 13 T N 0.744 115.311 114.554 0.022 0.000 2.788 13 T HA 0.239 4.595 4.350 0.011 0.000 0.287 13 T C 1.024 175.716 174.700 -0.014 0.000 1.007 13 T CA -0.310 61.789 62.100 -0.001 0.000 1.005 13 T CB 1.346 70.213 68.868 -0.003 0.000 1.012 13 T HN 0.912 nan 8.240 nan 0.000 0.530 14 R N 0.340 120.803 120.500 -0.062 0.000 2.081 14 R HA -0.092 4.254 4.340 0.011 0.000 0.235 14 R C 2.597 178.873 176.300 -0.039 0.000 1.131 14 R CA 1.320 57.341 56.100 -0.131 0.000 0.960 14 R CB -0.297 29.861 30.300 -0.236 0.000 0.856 14 R HN 0.814 nan 8.270 nan 0.000 0.436 15 R N 0.329 120.817 120.500 -0.019 0.000 2.081 15 R HA -0.198 4.148 4.340 0.011 0.000 0.235 15 R C 2.114 178.433 176.300 0.031 0.000 1.131 15 R CA 2.042 58.149 56.100 0.012 0.000 0.960 15 R CB -0.203 30.101 30.300 0.005 0.000 0.856 15 R HN 0.212 nan 8.270 nan 0.000 0.436 16 E N 0.499 120.717 120.200 0.030 0.000 2.077 16 E HA -0.162 4.194 4.350 0.011 0.000 0.193 16 E C 1.841 178.477 176.600 0.059 0.000 0.989 16 E CA 2.066 58.493 56.400 0.046 0.000 0.800 16 E CB -0.171 29.559 29.700 0.051 0.000 0.746 16 E HN 0.423 nan 8.360 nan 0.000 0.452 17 S N 0.038 115.774 115.700 0.059 0.000 2.383 17 S HA -0.231 4.245 4.470 0.011 0.000 0.229 17 S C 1.912 176.552 174.600 0.066 0.000 1.030 17 S CA 1.405 59.637 58.200 0.054 0.000 1.002 17 S CB -0.500 62.750 63.200 0.083 0.000 0.829 17 S HN 0.396 nan 8.310 nan 0.000 0.467 18 E N 1.045 121.304 120.200 0.098 0.000 2.072 18 E HA -0.098 4.259 4.350 0.011 0.000 0.191 18 E C 2.401 179.028 176.600 0.045 0.000 0.985 18 E CA 0.849 57.295 56.400 0.078 0.000 0.801 18 E CB -0.201 29.560 29.700 0.102 0.000 0.750 18 E HN 0.553 nan 8.360 nan 0.000 0.452 19 R N 0.962 121.489 120.500 0.044 0.000 2.073 19 R HA -0.145 4.201 4.340 0.011 0.000 0.234 19 R C 2.311 178.633 176.300 0.037 0.000 1.134 19 R CA 1.121 57.244 56.100 0.037 0.000 0.952 19 R CB -0.174 30.148 30.300 0.037 0.000 0.850 19 R HN 0.163 nan 8.270 nan 0.000 0.433 20 L N 0.432 121.682 121.223 0.045 0.000 2.093 20 L HA -0.158 4.188 4.340 0.011 0.000 0.208 20 L C 2.364 179.248 176.870 0.024 0.000 1.085 20 L CA 0.992 55.862 54.840 0.050 0.000 0.755 20 L CB -0.292 41.817 42.059 0.083 0.000 0.904 20 L HN 0.245 nan 8.230 nan 0.000 0.435 21 L N -0.563 120.664 121.223 0.007 0.000 2.240 21 L HA -0.081 4.265 4.340 0.011 0.000 0.211 21 L C 1.197 178.072 176.870 0.009 0.000 1.106 21 L CA 0.424 55.261 54.840 -0.005 0.000 0.793 21 L CB -0.077 41.966 42.059 -0.026 0.000 0.927 21 L HN 0.199 nan 8.230 nan 0.000 0.446 22 L N 1.736 122.969 121.223 0.017 0.000 2.533 22 L HA 0.103 4.450 4.340 0.011 0.000 0.239 22 L C -0.053 176.833 176.870 0.026 0.000 1.376 22 L CA -0.166 54.689 54.840 0.025 0.000 1.240 22 L CB -0.778 41.297 42.059 0.026 0.000 1.487 22 L HN 0.192 nan 8.230 nan 0.000 0.419 23 N N 0.644 119.357 118.700 0.023 0.000 2.399 23 N HA 0.299 5.045 4.740 0.011 0.000 0.284 23 N C 0.677 176.193 175.510 0.010 0.000 1.025 23 N CA -0.132 52.928 53.050 0.016 0.000 0.885 23 N CB 2.063 40.558 38.487 0.013 0.000 1.339 23 N HN 0.215 nan 8.380 nan 0.000 0.487 24 A N 3.389 126.214 122.820 0.009 0.000 2.042 24 A HA -0.176 4.150 4.320 0.011 0.000 0.222 24 A C 1.486 179.045 177.584 -0.041 0.000 1.167 24 A CA 1.575 53.608 52.037 -0.008 0.000 0.649 24 A CB -0.342 18.655 19.000 -0.005 0.000 0.809 24 A HN 0.857 nan 8.150 nan 0.000 0.457 25 E N -0.082 120.100 120.200 -0.030 0.000 2.435 25 E HA -0.023 4.333 4.350 0.011 0.000 0.195 25 E C -0.367 176.208 176.600 -0.041 0.000 1.029 25 E CA -0.303 56.074 56.400 -0.039 0.000 0.865 25 E CB -0.004 29.682 29.700 -0.023 0.000 0.833 25 E HN 0.489 nan 8.360 nan 0.000 0.510 26 N N 2.788 121.469 118.700 -0.032 0.000 2.411 26 N HA 0.097 4.843 4.740 0.011 0.000 0.259 26 N C -2.249 173.229 175.510 -0.053 0.000 1.103 26 N CA -1.021 52.012 53.050 -0.028 0.000 0.954 26 N CB 0.687 39.169 38.487 -0.008 0.000 1.085 26 N HN 0.053 nan 8.380 nan 0.000 0.485 27 P HA 0.195 nan 4.420 nan 0.000 0.277 27 P C -0.138 177.091 177.300 -0.117 0.000 1.271 27 P CA -0.431 62.608 63.100 -0.102 0.000 0.795 27 P CB 1.183 32.832 31.700 -0.085 0.000 1.101 28 R N -0.389 119.984 120.500 -0.211 0.000 2.640 28 R HA 0.312 4.659 4.340 0.011 0.000 0.270 28 R C 1.315 177.371 176.300 -0.406 0.000 1.024 28 R CA 1.128 57.020 56.100 -0.345 0.000 1.085 28 R CB -0.687 29.237 30.300 -0.626 0.000 0.963 28 R HN 0.902 nan 8.270 nan 0.000 0.426 29 G N 1.616 110.326 108.800 -0.149 0.000 2.175 29 G HA2 -0.278 3.688 3.960 0.011 0.000 0.244 29 G HA3 -0.278 3.688 3.960 0.011 0.000 0.244 29 G C 0.235 175.239 174.900 0.174 0.000 0.982 29 G CA 0.161 45.300 45.100 0.066 0.000 0.641 29 G HN 0.598 nan 8.290 nan 0.000 0.527 30 T N 1.439 116.058 114.554 0.109 0.000 2.928 30 T HA 0.504 4.861 4.350 0.011 0.000 0.305 30 T C 0.012 174.825 174.700 0.189 0.000 1.035 30 T CA 1.111 63.289 62.100 0.129 0.000 1.145 30 T CB 0.369 69.254 68.868 0.028 0.000 0.963 30 T HN 1.135 nan 8.240 nan 0.000 0.545 31 F N 1.991 121.917 119.950 -0.041 0.000 2.745 31 F HA 0.822 5.354 4.527 0.009 0.000 0.316 31 F C -1.939 173.786 175.800 -0.126 0.000 1.155 31 F CA -1.768 56.187 58.000 -0.076 0.000 0.937 31 F CB 1.193 40.153 39.000 -0.067 0.000 1.361 31 F HN 0.500 nan 8.300 nan 0.000 0.472 32 L N -0.231 120.885 121.223 -0.179 0.000 2.622 32 L HA 0.880 5.227 4.340 0.011 0.000 0.258 32 L C -2.055 174.832 176.870 0.028 0.000 0.996 32 L CA -1.038 53.581 54.840 -0.368 0.000 0.858 32 L CB 1.645 43.056 42.059 -1.081 0.000 1.449 32 L HN 0.628 nan 8.230 nan 0.000 0.411 33 V N 1.438 121.453 119.914 0.169 0.000 2.495 33 V HA 0.870 4.997 4.120 0.011 0.000 0.298 33 V C -0.187 175.978 176.094 0.118 0.000 1.031 33 V CA -0.356 62.115 62.300 0.285 0.000 0.871 33 V CB 1.693 33.849 31.823 0.555 0.000 0.988 33 V HN 1.030 nan 8.190 nan 0.000 0.432 34 R N 2.359 122.947 120.500 0.147 0.000 2.855 34 R HA 0.705 5.051 4.340 0.011 0.000 0.266 34 R C -0.860 175.598 176.300 0.265 0.000 1.034 34 R CA -1.022 55.109 56.100 0.052 0.000 0.944 34 R CB 1.917 32.236 30.300 0.031 0.000 1.219 34 R HN 0.525 nan 8.270 nan 0.000 0.474 35 E N 0.791 121.116 120.200 0.208 0.000 2.390 35 E HA 0.067 4.423 4.350 0.011 0.000 0.261 35 E C -0.553 176.103 176.600 0.093 0.000 1.076 35 E CA -0.213 56.303 56.400 0.194 0.000 0.905 35 E CB 1.214 30.991 29.700 0.128 0.000 0.984 35 E HN 0.439 nan 8.360 nan 0.000 0.427 36 S N 1.231 116.952 115.700 0.035 0.000 2.548 36 S HA 0.005 4.481 4.470 0.011 0.000 0.277 36 S C 0.805 175.399 174.600 -0.011 0.000 1.315 36 S CA -0.285 57.921 58.200 0.009 0.000 1.050 36 S CB 0.689 63.882 63.200 -0.012 0.000 0.918 36 S HN 0.474 nan 8.310 nan 0.000 0.497 37 E N 1.994 122.180 120.200 -0.022 0.000 2.152 37 E HA -0.088 4.268 4.350 0.011 0.000 0.192 37 E C 1.722 178.307 176.600 -0.025 0.000 0.983 37 E CA 1.594 57.979 56.400 -0.024 0.000 0.818 37 E CB 0.002 29.679 29.700 -0.038 0.000 0.758 37 E HN 0.932 nan 8.360 nan 0.000 0.467 38 T N -2.238 112.299 114.554 -0.028 0.000 3.039 38 T HA 0.045 4.401 4.350 0.011 0.000 0.250 38 T C 1.051 175.737 174.700 -0.024 0.000 1.052 38 T CA 0.053 62.138 62.100 -0.025 0.000 1.125 38 T CB 0.299 69.151 68.868 -0.026 0.000 0.908 38 T HN -0.178 nan 8.240 nan 0.000 0.473 39 T N 4.338 118.874 114.554 -0.029 0.000 2.772 39 T HA 0.444 4.800 4.350 0.011 0.000 0.288 39 T C -0.179 174.487 174.700 -0.057 0.000 0.994 39 T CA -1.030 61.048 62.100 -0.036 0.000 0.951 39 T CB 1.484 70.333 68.868 -0.032 0.000 0.933 39 T HN 0.377 nan 8.240 nan 0.000 0.447 40 K N 2.049 122.418 120.400 -0.052 0.000 2.414 40 K HA 0.251 4.578 4.320 0.011 0.000 0.272 40 K C 1.181 177.722 176.600 -0.098 0.000 0.993 40 K CA 0.635 56.883 56.287 -0.065 0.000 0.964 40 K CB -0.064 32.410 32.500 -0.042 0.000 0.925 40 K HN 0.827 nan 8.250 nan 0.000 0.487 41 G N 0.850 109.566 108.800 -0.140 0.000 2.220 41 G HA2 -0.318 3.648 3.960 0.011 0.000 0.269 41 G HA3 -0.318 3.648 3.960 0.011 0.000 0.269 41 G C 0.275 174.996 174.900 -0.298 0.000 0.977 41 G CA 0.622 45.609 45.100 -0.189 0.000 0.634 41 G HN 1.121 nan 8.290 nan 0.000 0.539 42 A N -0.885 121.775 122.820 -0.268 0.000 2.294 42 A HA 0.898 5.224 4.320 0.011 0.000 0.330 42 A C -0.376 177.019 177.584 -0.316 0.000 1.133 42 A CA -0.583 51.321 52.037 -0.222 0.000 0.836 42 A CB 1.014 19.964 19.000 -0.084 0.000 1.190 42 A HN 0.593 nan 8.150 nan 0.000 0.492 43 Y N -1.120 119.257 120.300 0.129 0.000 2.675 43 Y HA 0.632 5.189 4.550 0.012 0.000 0.328 43 Y C 0.295 176.281 175.900 0.142 0.000 1.092 43 Y CA -0.646 57.562 58.100 0.181 0.000 1.190 43 Y CB 1.838 40.463 38.460 0.275 0.000 1.350 43 Y HN 0.806 nan 8.280 nan 0.000 0.525 44 C N 2.108 121.614 119.300 0.343 0.000 2.481 44 C HA 0.660 5.127 4.460 0.011 0.000 0.324 44 C C -1.508 173.631 174.990 0.248 0.000 1.170 44 C CA -0.848 58.313 59.018 0.237 0.000 1.361 44 C CB -0.130 27.702 27.740 0.154 0.000 1.977 44 C HN 0.735 nan 8.230 nan 0.000 0.459 45 L N 6.018 127.385 121.223 0.241 0.000 2.259 45 L HA 0.565 4.911 4.340 0.011 0.000 0.288 45 L C 0.001 177.016 176.870 0.242 0.000 1.051 45 L CA 0.771 55.743 54.840 0.220 0.000 0.824 45 L CB 1.095 43.245 42.059 0.152 0.000 1.206 45 L HN 0.769 nan 8.230 nan 0.000 0.429 46 S N 4.063 119.875 115.700 0.186 0.000 2.457 46 S HA 0.743 5.219 4.470 0.011 0.000 0.289 46 S C -0.547 174.094 174.600 0.068 0.000 1.163 46 S CA -0.571 57.688 58.200 0.098 0.000 1.078 46 S CB 1.396 64.675 63.200 0.132 0.000 0.987 46 S HN 0.440 nan 8.310 nan 0.000 0.482 47 V N 2.884 122.809 119.914 0.018 0.000 2.709 47 V HA 0.539 4.665 4.120 0.011 0.000 0.308 47 V C 0.148 176.252 176.094 0.017 0.000 1.062 47 V CA -1.001 61.352 62.300 0.088 0.000 0.901 47 V CB 2.051 33.986 31.823 0.188 0.000 1.003 47 V HN 0.930 nan 8.190 nan 0.000 0.425 48 S N 2.268 117.988 115.700 0.034 0.000 2.584 48 S HA 0.678 5.154 4.470 0.011 0.000 0.273 48 S C -0.744 173.874 174.600 0.030 0.000 1.311 48 S CA -0.323 57.885 58.200 0.014 0.000 1.034 48 S CB 1.744 64.953 63.200 0.014 0.000 0.939 48 S HN 0.812 nan 8.310 nan 0.000 0.513 49 D N -0.154 120.270 120.400 0.040 0.000 2.579 49 D HA 0.698 5.345 4.640 0.011 0.000 0.257 49 D C -1.842 174.534 176.300 0.127 0.000 1.176 49 D CA -0.616 53.421 54.000 0.063 0.000 0.914 49 D CB 1.753 42.582 40.800 0.049 0.000 1.431 49 D HN 0.520 nan 8.370 nan 0.000 0.454 50 F N 1.427 121.361 119.950 -0.027 0.000 2.622 50 F HA 0.411 4.944 4.527 0.010 0.000 0.318 50 F C -1.899 173.899 175.800 -0.004 0.000 1.135 50 F CA -0.504 57.483 58.000 -0.021 0.000 1.015 50 F CB 1.355 40.334 39.000 -0.035 0.000 1.275 50 F HN 0.346 nan 8.300 nan 0.000 0.457 51 D N 2.736 122.724 120.400 -0.688 0.000 2.615 51 D HA 0.281 4.927 4.640 0.011 0.000 0.267 51 D C -0.544 175.415 176.300 -0.568 0.000 1.236 51 D CA -0.687 53.074 54.000 -0.398 0.000 0.839 51 D CB 0.692 41.407 40.800 -0.142 0.000 1.380 51 D HN 0.251 nan 8.370 nan 0.000 0.433 52 N N -0.332 118.218 118.700 -0.250 0.000 2.381 52 N HA 0.014 4.760 4.740 0.011 0.000 0.182 52 N C 1.516 176.931 175.510 -0.158 0.000 1.025 52 N CA 1.356 54.301 53.050 -0.175 0.000 0.888 52 N CB -0.335 38.128 38.487 -0.041 0.000 0.965 52 N HN 0.576 nan 8.380 nan 0.000 0.438 53 A N 1.134 123.867 122.820 -0.145 0.000 1.854 53 A HA -0.035 4.291 4.320 0.011 0.000 0.214 53 A C 1.917 179.425 177.584 -0.127 0.000 1.192 53 A CA 1.218 53.191 52.037 -0.106 0.000 0.611 53 A CB -0.047 18.907 19.000 -0.076 0.000 0.832 53 A HN 0.207 nan 8.150 nan 0.000 0.442 54 K N -1.395 118.898 120.400 -0.177 0.000 2.354 54 K HA 0.349 4.676 4.320 0.011 0.000 0.194 54 K C 1.086 177.544 176.600 -0.237 0.000 1.038 54 K CA 0.383 56.570 56.287 -0.167 0.000 1.052 54 K CB 0.336 32.757 32.500 -0.133 0.000 0.861 54 K HN 0.611 nan 8.250 nan 0.000 0.535 55 G N 2.254 110.784 108.800 -0.451 0.000 2.569 55 G HA2 -0.305 3.662 3.960 0.011 0.000 0.259 55 G HA3 -0.305 3.662 3.960 0.011 0.000 0.259 55 G C -0.666 173.962 174.900 -0.454 0.000 1.263 55 G CA -0.345 44.392 45.100 -0.605 0.000 0.928 55 G HN 0.173 nan 8.290 nan 0.000 0.572 56 L N 2.239 123.454 121.223 -0.013 0.000 2.410 56 L HA 0.583 4.930 4.340 0.011 0.000 0.273 56 L C 0.565 177.453 176.870 0.030 0.000 1.144 56 L CA 0.681 55.618 54.840 0.163 0.000 0.863 56 L CB -0.143 42.051 42.059 0.224 0.000 1.140 56 L HN 1.196 nan 8.230 nan 0.000 0.463 57 N N 2.593 121.301 118.700 0.014 0.000 2.825 57 N HA 0.700 5.446 4.740 0.011 0.000 0.253 57 N C -1.935 173.552 175.510 -0.038 0.000 1.426 57 N CA -1.061 51.975 53.050 -0.022 0.000 0.851 57 N CB 1.603 40.060 38.487 -0.050 0.000 1.470 57 N HN 0.181 nan 8.380 nan 0.000 0.517 58 V N 0.099 119.963 119.914 -0.083 0.000 2.604 58 V HA 0.565 4.692 4.120 0.011 0.000 0.305 58 V C -0.609 175.306 176.094 -0.297 0.000 1.043 58 V CA -0.573 61.620 62.300 -0.177 0.000 0.888 58 V CB 1.488 33.187 31.823 -0.207 0.000 0.995 58 V HN 0.656 nan 8.190 nan 0.000 0.429 59 K N 2.934 123.129 120.400 -0.343 0.000 2.207 59 K HA 0.631 4.958 4.320 0.011 0.000 0.255 59 K C -0.872 175.324 176.600 -0.674 0.000 0.941 59 K CA -0.585 55.432 56.287 -0.449 0.000 0.825 59 K CB 1.058 33.373 32.500 -0.309 0.000 1.119 59 K HN 0.692 nan 8.250 nan 0.000 0.430 60 H N 2.455 121.261 119.070 -0.440 0.000 2.505 60 H HA 0.287 4.849 4.556 0.010 0.000 0.338 60 H C -0.947 174.078 175.328 -0.505 0.000 1.057 60 H CA -0.483 55.373 56.048 -0.318 0.000 1.202 60 H CB 0.948 30.620 29.762 -0.150 0.000 1.466 60 H HN 0.505 nan 8.280 nan 0.000 0.499 61 Y N 1.256 121.615 120.300 0.098 0.000 2.341 61 Y HA 0.189 4.746 4.550 0.011 0.000 0.338 61 Y C 0.594 176.536 175.900 0.070 0.000 0.965 61 Y CA -0.889 57.240 58.100 0.047 0.000 1.108 61 Y CB 1.728 40.169 38.460 -0.030 0.000 1.180 61 Y HN 0.413 nan 8.280 nan 0.000 0.458 62 K N 3.751 124.263 120.400 0.185 0.000 2.322 62 K HA 0.432 4.759 4.320 0.011 0.000 0.283 62 K C -1.080 175.611 176.600 0.151 0.000 1.042 62 K CA 0.108 56.481 56.287 0.144 0.000 0.958 62 K CB 0.333 32.888 32.500 0.092 0.000 0.984 62 K HN 0.662 nan 8.250 nan 0.000 0.473 63 I N 5.674 126.347 120.570 0.173 0.000 2.339 63 I HA 0.320 4.497 4.170 0.011 0.000 0.290 63 I C 0.074 176.247 176.117 0.093 0.000 0.994 63 I CA -1.003 60.400 61.300 0.172 0.000 1.191 63 I CB 1.280 39.458 38.000 0.296 0.000 1.343 63 I HN 0.465 nan 8.210 nan 0.000 0.458 64 R N 5.317 125.705 120.500 -0.187 0.000 2.486 64 R HA 0.504 4.851 4.340 0.011 0.000 0.286 64 R C -0.388 175.652 176.300 -0.432 0.000 0.999 64 R CA -0.802 55.073 56.100 -0.374 0.000 0.993 64 R CB 1.538 31.453 30.300 -0.642 0.000 1.084 64 R HN 0.416 nan 8.270 nan 0.000 0.487 65 K N 3.444 123.654 120.400 -0.316 0.000 2.507 65 K HA 0.338 4.665 4.320 0.011 0.000 0.252 65 K C -0.707 175.720 176.600 -0.289 0.000 0.943 65 K CA -0.525 55.494 56.287 -0.447 0.000 0.808 65 K CB 1.151 33.373 32.500 -0.465 0.000 1.142 65 K HN 0.489 nan 8.250 nan 0.000 0.426 66 L N 3.179 124.264 121.223 -0.230 0.000 2.395 66 L HA 0.148 4.494 4.340 0.011 0.000 0.269 66 L C 1.345 178.153 176.870 -0.102 0.000 1.133 66 L CA -0.489 54.300 54.840 -0.085 0.000 0.812 66 L CB 0.585 42.651 42.059 0.012 0.000 1.125 66 L HN 0.600 nan 8.230 nan 0.000 0.452 67 D N 0.138 120.506 120.400 -0.054 0.000 2.219 67 D HA -0.101 4.545 4.640 0.011 0.000 0.205 67 D C 1.906 178.189 176.300 -0.028 0.000 0.970 67 D CA 1.085 55.061 54.000 -0.040 0.000 0.851 67 D CB 0.253 41.040 40.800 -0.022 0.000 0.943 67 D HN 0.560 nan 8.370 nan 0.000 0.488 68 S N -0.856 114.832 115.700 -0.020 0.000 2.507 68 S HA 0.139 4.615 4.470 0.011 0.000 0.235 68 S C 1.821 176.416 174.600 -0.008 0.000 0.988 68 S CA 0.777 58.973 58.200 -0.007 0.000 0.944 68 S CB 0.512 63.713 63.200 0.002 0.000 0.762 68 S HN 0.429 nan 8.310 nan 0.000 0.526 69 G N 0.751 109.527 108.800 -0.039 0.000 2.391 69 G HA2 -0.096 3.870 3.960 0.011 0.000 0.204 69 G HA3 -0.096 3.870 3.960 0.011 0.000 0.204 69 G C 0.300 175.169 174.900 -0.051 0.000 1.012 69 G CA -0.409 44.670 45.100 -0.034 0.000 0.651 69 G HN 0.870 nan 8.290 nan 0.000 0.494 70 G N 0.133 108.928 108.800 -0.008 0.000 2.467 70 G HA2 0.552 4.519 3.960 0.011 0.000 0.257 70 G HA3 0.552 4.519 3.960 0.011 0.000 0.257 70 G C -0.616 174.278 174.900 -0.011 0.000 1.227 70 G CA -0.358 44.798 45.100 0.093 0.000 0.835 70 G HN 0.280 nan 8.290 nan 0.000 0.556 71 F N 0.797 120.876 119.950 0.215 0.000 2.480 71 F HA 0.644 5.176 4.527 0.009 0.000 0.329 71 F C -0.049 175.950 175.800 0.331 0.000 1.091 71 F CA -0.334 57.773 58.000 0.178 0.000 0.972 71 F CB 2.054 41.170 39.000 0.193 0.000 1.150 71 F HN 0.637 nan 8.300 nan 0.000 0.467 72 Y N 0.142 120.668 120.300 0.376 0.000 2.662 72 Y HA 0.544 5.100 4.550 0.009 0.000 0.334 72 Y C -0.882 175.165 175.900 0.246 0.000 1.185 72 Y CA -1.460 56.831 58.100 0.318 0.000 1.074 72 Y CB 0.445 38.998 38.460 0.155 0.000 1.330 72 Y HN 0.423 nan 8.280 nan 0.000 0.458 73 I N 0.384 121.224 120.570 0.451 0.000 2.729 73 I HA 0.058 4.235 4.170 0.011 0.000 0.256 73 I C 0.723 177.070 176.117 0.383 0.000 1.115 73 I CA 0.907 62.374 61.300 0.279 0.000 1.446 73 I CB 0.607 38.642 38.000 0.057 0.000 1.176 73 I HN 0.753 nan 8.210 nan 0.000 0.446 74 T N -0.394 114.367 114.554 0.346 0.000 2.823 74 T HA 0.168 4.524 4.350 0.011 0.000 0.279 74 T C 1.118 175.796 174.700 -0.037 0.000 0.998 74 T CA -0.281 61.928 62.100 0.183 0.000 0.994 74 T CB 1.376 70.302 68.868 0.097 0.000 0.960 74 T HN 0.252 nan 8.240 nan 0.000 0.448 75 S N 4.699 120.186 115.700 -0.355 0.000 2.469 75 S HA -0.058 4.418 4.470 0.011 0.000 0.238 75 S C 1.614 175.931 174.600 -0.471 0.000 0.998 75 S CA 0.243 57.910 58.200 -0.890 0.000 0.957 75 S CB -0.205 62.590 63.200 -0.675 0.000 0.764 75 S HN 0.736 nan 8.310 nan 0.000 0.514 76 R N 1.019 121.369 120.500 -0.250 0.000 2.299 76 R HA 0.141 4.487 4.340 0.011 0.000 0.197 76 R C -0.047 176.127 176.300 -0.210 0.000 0.971 76 R CA 0.461 56.447 56.100 -0.189 0.000 1.030 76 R CB -0.667 29.567 30.300 -0.110 0.000 0.932 76 R HN 0.387 nan 8.270 nan 0.000 0.477 77 T N 2.087 116.510 114.554 -0.218 0.000 3.077 77 T HA 0.289 4.645 4.350 0.011 0.000 0.359 77 T C -0.347 174.102 174.700 -0.418 0.000 1.108 77 T CA -0.482 61.421 62.100 -0.327 0.000 1.170 77 T CB 1.584 70.335 68.868 -0.195 0.000 1.045 77 T HN 0.026 nan 8.240 nan 0.000 0.505 78 Q N 1.758 121.219 119.800 -0.565 0.000 2.248 78 Q HA 0.776 5.122 4.340 0.011 0.000 0.263 78 Q C -1.111 174.358 176.000 -0.886 0.000 1.007 78 Q CA -0.908 54.646 55.803 -0.415 0.000 0.877 78 Q CB 1.967 30.631 28.738 -0.123 0.000 1.315 78 Q HN 0.496 nan 8.270 nan 0.000 0.454 79 F N -0.028 120.000 119.950 0.130 0.000 2.588 79 F HA 0.329 4.861 4.527 0.007 0.000 0.314 79 F C 0.887 176.818 175.800 0.218 0.000 1.069 79 F CA -0.976 57.085 58.000 0.102 0.000 0.931 79 F CB 1.311 40.346 39.000 0.057 0.000 1.260 79 F HN 0.411 nan 8.300 nan 0.000 0.465 80 N N 0.261 119.148 118.700 0.310 0.000 2.459 80 N HA -0.038 4.708 4.740 0.011 0.000 0.181 80 N C -0.123 175.593 175.510 0.343 0.000 1.046 80 N CA 0.619 53.834 53.050 0.275 0.000 0.904 80 N CB 0.077 38.660 38.487 0.160 0.000 0.964 80 N HN 0.588 nan 8.380 nan 0.000 0.444 81 S N -1.426 114.410 115.700 0.227 0.000 2.570 81 S HA 0.304 4.780 4.470 0.011 0.000 0.270 81 S C 0.468 174.737 174.600 -0.551 0.000 1.149 81 S CA -0.818 57.282 58.200 -0.166 0.000 0.837 81 S CB 1.318 64.477 63.200 -0.069 0.000 1.124 81 S HN -0.114 nan 8.310 nan 0.000 0.465 82 L N 1.510 122.053 121.223 -1.132 0.000 2.079 82 L HA -0.018 4.329 4.340 0.011 0.000 0.210 82 L C 2.461 179.171 176.870 -0.267 0.000 1.081 82 L CA 2.113 56.500 54.840 -0.754 0.000 0.752 82 L CB -1.279 40.367 42.059 -0.689 0.000 0.896 82 L HN 0.895 nan 8.230 nan 0.000 0.433 83 Q N -1.052 118.699 119.800 -0.081 0.000 2.124 83 Q HA -0.209 4.137 4.340 0.011 0.000 0.202 83 Q C 2.256 178.210 176.000 -0.076 0.000 0.977 83 Q CA 1.777 57.634 55.803 0.090 0.000 0.850 83 Q CB -0.260 28.578 28.738 0.166 0.000 0.901 83 Q HN 0.589 nan 8.270 nan 0.000 0.429 84 Q N -0.065 119.672 119.800 -0.106 0.000 2.167 84 Q HA -0.070 4.276 4.340 0.011 0.000 0.202 84 Q C 2.014 177.731 176.000 -0.472 0.000 0.970 84 Q CA 0.776 56.504 55.803 -0.125 0.000 0.855 84 Q CB -0.057 28.714 28.738 0.055 0.000 0.911 84 Q HN 0.396 nan 8.270 nan 0.000 0.438 85 L N -0.159 120.695 121.223 -0.614 0.000 2.005 85 L HA -0.177 4.169 4.340 0.011 0.000 0.207 85 L C 2.114 178.653 176.870 -0.553 0.000 1.072 85 L CA 0.996 55.238 54.840 -0.998 0.000 0.744 85 L CB -0.201 41.648 42.059 -0.350 0.000 0.895 85 L HN 0.025 nan 8.230 nan 0.000 0.433 86 V N 0.352 119.995 119.914 -0.452 0.000 2.332 86 V HA -0.319 3.808 4.120 0.011 0.000 0.248 86 V C 2.800 178.654 176.094 -0.401 0.000 1.055 86 V CA 1.761 63.743 62.300 -0.530 0.000 1.038 86 V CB -1.052 30.226 31.823 -0.909 0.000 0.651 86 V HN 0.628 nan 8.190 nan 0.000 0.450 87 A N -1.078 121.568 122.820 -0.290 0.000 1.898 87 A HA -0.262 4.065 4.320 0.011 0.000 0.216 87 A C 2.150 179.624 177.584 -0.183 0.000 1.181 87 A CA 2.017 53.945 52.037 -0.180 0.000 0.620 87 A CB -0.773 18.176 19.000 -0.084 0.000 0.819 87 A HN 0.645 nan 8.150 nan 0.000 0.442 88 Y N -0.824 119.229 120.300 -0.411 0.000 2.128 88 Y HA -0.275 4.281 4.550 0.009 0.000 0.284 88 Y C 2.019 177.716 175.900 -0.338 0.000 1.154 88 Y CA 2.087 59.950 58.100 -0.395 0.000 1.149 88 Y CB -0.441 37.571 38.460 -0.747 0.000 0.976 88 Y HN 0.394 nan 8.280 nan 0.000 0.505 89 Y N -0.781 119.437 120.300 -0.137 0.000 2.616 89 Y HA -0.096 4.460 4.550 0.011 0.000 0.296 89 Y C 2.370 178.095 175.900 -0.292 0.000 1.154 89 Y CA 0.796 58.775 58.100 -0.202 0.000 1.325 89 Y CB -0.051 38.280 38.460 -0.215 0.000 1.007 89 Y HN 0.072 nan 8.280 nan 0.000 0.542 90 S N -0.657 114.912 115.700 -0.218 0.000 2.496 90 S HA -0.018 4.458 4.470 0.011 0.000 0.224 90 S C 1.700 176.175 174.600 -0.209 0.000 0.996 90 S CA 0.636 58.704 58.200 -0.219 0.000 0.927 90 S CB 0.070 63.147 63.200 -0.206 0.000 0.774 90 S HN 0.371 nan 8.310 nan 0.000 0.524 91 K N 0.242 120.470 120.400 -0.286 0.000 2.391 91 K HA 0.187 4.513 4.320 0.011 0.000 0.197 91 K C -0.261 175.924 176.600 -0.691 0.000 1.087 91 K CA 0.339 56.358 56.287 -0.446 0.000 1.012 91 K CB 0.494 32.696 32.500 -0.497 0.000 0.925 91 K HN 0.414 nan 8.250 nan 0.000 0.547 92 H N -0.799 118.009 119.070 -0.436 0.000 2.689 92 H HA 0.308 4.870 4.556 0.010 0.000 0.346 92 H C 0.286 175.517 175.328 -0.163 0.000 1.037 92 H CA -0.284 55.543 56.048 -0.369 0.000 1.234 92 H CB 2.294 31.667 29.762 -0.649 0.000 1.572 92 H HN -0.032 nan 8.280 nan 0.000 0.524 93 A N 2.864 125.669 122.820 -0.025 0.000 1.898 93 A HA -0.097 4.230 4.320 0.011 0.000 0.214 93 A C 0.793 178.431 177.584 0.090 0.000 1.183 93 A CA 1.194 53.222 52.037 -0.014 0.000 0.622 93 A CB -0.048 18.892 19.000 -0.100 0.000 0.824 93 A HN 0.891 nan 8.150 nan 0.000 0.444 94 D N -1.834 118.638 120.400 0.121 0.000 3.899 94 D HA -0.231 4.415 4.640 0.011 0.000 0.146 94 D C 1.238 177.588 176.300 0.085 0.000 0.820 94 D CA 2.301 56.395 54.000 0.157 0.000 1.056 94 D CB -1.483 39.516 40.800 0.333 0.000 0.474 94 D HN 0.535 nan 8.370 nan 0.000 0.457 95 G N 0.112 108.952 108.800 0.066 0.000 3.042 95 G HA2 0.395 4.361 3.960 0.011 0.000 0.212 95 G HA3 0.395 4.361 3.960 0.011 0.000 0.212 95 G C 0.714 175.582 174.900 -0.053 0.000 1.166 95 G CA -0.116 44.994 45.100 0.017 0.000 0.767 95 G HN 0.281 nan 8.290 nan 0.000 0.546 96 L N 0.403 121.526 121.223 -0.167 0.000 2.466 96 L HA 0.101 4.447 4.340 0.011 0.000 0.257 96 L C 2.340 179.196 176.870 -0.024 0.000 1.189 96 L CA -0.845 53.816 54.840 -0.298 0.000 0.813 96 L CB 0.938 42.750 42.059 -0.411 0.000 1.118 96 L HN 0.280 nan 8.230 nan 0.000 0.471 97 C N -1.477 117.890 119.300 0.113 0.000 2.432 97 C HA 0.038 4.505 4.460 0.011 0.000 0.282 97 C C 0.837 175.922 174.990 0.159 0.000 1.388 97 C CA 0.105 59.213 59.018 0.151 0.000 1.777 97 C CB -1.217 26.635 27.740 0.187 0.000 1.882 97 C HN 0.838 nan 8.230 nan 0.000 0.520 98 H N 0.498 119.569 119.070 0.002 0.000 3.043 98 H HA 0.304 4.866 4.556 0.010 0.000 0.317 98 H C -0.874 174.426 175.328 -0.046 0.000 1.321 98 H CA -0.430 55.613 56.048 -0.007 0.000 1.243 98 H CB 1.277 31.051 29.762 0.020 0.000 1.924 98 H HN 0.479 nan 8.280 nan 0.000 0.527 99 R N 3.142 123.483 120.500 -0.265 0.000 2.694 99 R HA 0.289 4.635 4.340 0.011 0.000 0.268 99 R C -0.338 175.985 176.300 0.038 0.000 1.061 99 R CA -0.491 55.536 56.100 -0.121 0.000 1.133 99 R CB 0.522 30.701 30.300 -0.202 0.000 1.020 99 R HN 0.269 nan 8.270 nan 0.000 0.475 100 L N 2.971 124.116 121.223 -0.129 0.000 2.455 100 L HA 0.056 4.402 4.340 0.011 0.000 0.272 100 L C 1.375 178.207 176.870 -0.063 0.000 1.174 100 L CA 0.009 54.694 54.840 -0.259 0.000 0.869 100 L CB 0.987 42.520 42.059 -0.877 0.000 1.130 100 L HN 1.039 nan 8.230 nan 0.000 0.474 101 T N -1.766 112.869 114.554 0.135 0.000 3.480 101 T HA 0.186 4.543 4.350 0.011 0.000 0.229 101 T C 0.620 175.480 174.700 0.267 0.000 0.944 101 T CA 0.496 62.695 62.100 0.166 0.000 1.388 101 T CB 0.445 69.392 68.868 0.131 0.000 1.180 101 T HN 0.632 nan 8.240 nan 0.000 0.414 102 T N -0.367 114.360 114.554 0.288 0.000 2.901 102 T HA 0.697 5.053 4.350 0.011 0.000 0.293 102 T C -0.489 174.229 174.700 0.030 0.000 1.084 102 T CA -0.747 61.480 62.100 0.212 0.000 1.008 102 T CB 1.698 70.627 68.868 0.103 0.000 1.170 102 T HN 0.404 nan 8.240 nan 0.000 0.509 103 V N 1.077 120.921 119.914 -0.118 0.000 2.740 103 V HA 0.251 4.377 4.120 0.011 0.000 0.303 103 V C 0.837 176.850 176.094 -0.135 0.000 1.054 103 V CA -0.654 61.446 62.300 -0.333 0.000 1.106 103 V CB 0.283 32.051 31.823 -0.092 0.000 0.957 103 V HN 1.269 nan 8.190 nan 0.000 0.486 104 C N 8.994 128.186 119.300 -0.181 0.000 2.653 104 C HA 0.387 4.854 4.460 0.011 0.000 0.421 104 C C -1.917 173.151 174.990 0.130 0.000 1.334 104 C CA -1.124 57.866 59.018 -0.047 0.000 1.885 104 C CB -0.089 27.555 27.740 -0.161 0.000 2.645 104 C HN 0.887 nan 8.230 nan 0.000 0.601 105 P HA 0.302 nan 4.420 nan 0.000 0.277 105 P C -0.239 177.139 177.300 0.129 0.000 1.240 105 P CA -0.016 63.138 63.100 0.090 0.000 0.798 105 P CB 0.762 32.489 31.700 0.044 0.000 0.979 106 T N 0.000 114.606 114.554 0.087 0.000 3.816 106 T HA 0.000 4.356 4.350 0.011 0.000 0.228 106 T CA 0.000 62.145 62.100 0.075 0.000 1.349 106 T CB 0.000 68.855 68.868 -0.021 0.000 0.612 106 T HN 0.000 nan 8.240 nan 0.000 0.658