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 4ubp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHLNPAEKEK LQIFLASELL LRRKARGLKL NYPEAVAIIT SFIMEGARDG DATA SEQUENCE KTVAMLMEEG KHVLTRDDVM EGVPEMIDDI QAEATFPDGT KLVTVHNPIS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.418 176.300 0.197 0.000 1.140 1 M CA 0.000 55.368 55.300 0.114 0.000 0.988 1 M CB 0.000 32.629 32.600 0.048 0.000 1.302 2 H N 1.078 120.142 119.070 -0.010 0.000 2.819 2 H HA -0.046 4.510 4.556 0.000 0.000 0.315 2 H C -0.810 174.513 175.328 -0.008 0.000 1.242 2 H CA 0.603 56.646 56.048 -0.008 0.000 1.157 2 H CB -1.933 27.824 29.762 -0.008 0.000 1.451 2 H HN 0.302 nan 8.280 nan 0.000 0.430 3 L N 1.193 122.444 121.223 0.046 0.000 2.499 3 L HA 0.047 4.387 4.340 0.000 0.000 0.273 3 L C 1.247 178.128 176.870 0.019 0.000 1.195 3 L CA 0.052 54.909 54.840 0.027 0.000 0.882 3 L CB 0.267 42.333 42.059 0.010 0.000 1.133 3 L HN 0.470 nan 8.230 nan 0.000 0.483 4 N N 3.947 122.661 118.700 0.023 0.000 2.478 4 N HA 0.374 5.114 4.740 0.000 0.000 0.275 4 N C -2.275 173.242 175.510 0.012 0.000 1.221 4 N CA -2.111 50.950 53.050 0.018 0.000 0.979 4 N CB 0.129 38.630 38.487 0.023 0.000 1.202 4 N HN 0.080 nan 8.380 nan 0.000 0.564 5 P HA -0.079 nan 4.420 nan 0.000 0.215 5 P C 0.997 178.304 177.300 0.012 0.000 1.157 5 P CA 2.410 65.516 63.100 0.010 0.000 0.868 5 P CB -0.135 31.570 31.700 0.010 0.000 0.788 6 A N -0.258 122.570 122.820 0.013 0.000 1.972 6 A HA -0.223 4.097 4.320 0.000 0.000 0.219 6 A C 2.107 179.699 177.584 0.012 0.000 1.169 6 A CA 1.622 53.668 52.037 0.014 0.000 0.635 6 A CB -1.130 17.879 19.000 0.015 0.000 0.810 6 A HN 0.189 nan 8.150 nan 0.000 0.446 7 E N -0.129 120.077 120.200 0.009 0.000 2.072 7 E HA -0.170 4.180 4.350 0.000 0.000 0.191 7 E C 2.025 178.631 176.600 0.009 0.000 0.985 7 E CA 1.318 57.720 56.400 0.004 0.000 0.801 7 E CB -0.119 29.582 29.700 0.002 0.000 0.750 7 E HN 0.590 nan 8.360 nan 0.000 0.452 8 K N 0.871 121.278 120.400 0.012 0.000 2.026 8 K HA -0.159 4.161 4.320 0.000 0.000 0.208 8 K C 2.099 178.712 176.600 0.022 0.000 1.048 8 K CA 1.244 57.540 56.287 0.016 0.000 0.929 8 K CB -0.032 32.475 32.500 0.012 0.000 0.713 8 K HN 0.125 nan 8.250 nan 0.000 0.439 9 E N 0.897 121.109 120.200 0.021 0.000 2.077 9 E HA -0.184 4.166 4.350 0.000 0.000 0.193 9 E C 1.840 178.459 176.600 0.032 0.000 0.989 9 E CA 1.175 57.589 56.400 0.024 0.000 0.800 9 E CB 0.037 29.750 29.700 0.021 0.000 0.746 9 E HN 0.253 nan 8.360 nan 0.000 0.452 10 K N 0.563 120.982 120.400 0.030 0.000 2.283 10 K HA -0.060 4.260 4.320 0.000 0.000 0.202 10 K C 2.156 178.796 176.600 0.065 0.000 1.048 10 K CA 0.421 56.731 56.287 0.038 0.000 0.948 10 K CB -0.031 32.481 32.500 0.020 0.000 0.742 10 K HN 0.108 nan 8.250 nan 0.000 0.458 11 L N 1.124 122.385 121.223 0.062 0.000 2.079 11 L HA -0.252 4.088 4.340 0.000 0.000 0.210 11 L C 2.405 179.359 176.870 0.140 0.000 1.081 11 L CA 1.123 56.028 54.840 0.108 0.000 0.752 11 L CB -0.313 41.793 42.059 0.077 0.000 0.896 11 L HN 0.243 nan 8.230 nan 0.000 0.433 12 Q N -0.318 119.531 119.800 0.081 0.000 2.167 12 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 12 Q C 2.233 178.263 176.000 0.050 0.000 0.970 12 Q CA 1.374 57.211 55.803 0.057 0.000 0.855 12 Q CB -0.179 28.579 28.738 0.035 0.000 0.911 12 Q HN 0.591 nan 8.270 nan 0.000 0.438 13 I N 0.000 120.611 120.570 0.067 0.000 2.252 13 I HA -0.240 3.930 4.170 0.000 0.000 0.245 13 I C 2.167 178.330 176.117 0.077 0.000 1.102 13 I CA 0.900 62.234 61.300 0.057 0.000 1.385 13 I CB -0.380 37.658 38.000 0.064 0.000 1.064 13 I HN 0.032 nan 8.210 nan 0.000 0.414 14 F N 1.679 121.624 119.950 -0.008 0.000 2.126 14 F HA -0.268 4.259 4.527 -0.000 0.000 0.299 14 F C 2.176 177.973 175.800 -0.005 0.000 1.096 14 F CA 1.600 59.595 58.000 -0.008 0.000 1.255 14 F CB -0.405 38.587 39.000 -0.014 0.000 0.997 14 F HN -0.042 nan 8.300 nan 0.000 0.479 15 L N 0.922 122.049 121.223 -0.160 0.000 2.046 15 L HA -0.023 4.317 4.340 0.000 0.000 0.208 15 L C 2.476 179.223 176.870 -0.204 0.000 1.077 15 L CA 2.116 56.808 54.840 -0.246 0.000 0.747 15 L CB -1.517 40.507 42.059 -0.059 0.000 0.896 15 L HN 0.183 nan 8.230 nan 0.000 0.432 16 A N -1.611 121.142 122.820 -0.113 0.000 1.933 16 A HA -0.237 4.083 4.320 0.000 0.000 0.218 16 A C 2.541 180.058 177.584 -0.111 0.000 1.175 16 A CA 1.968 53.953 52.037 -0.086 0.000 0.628 16 A CB -1.120 17.854 19.000 -0.044 0.000 0.814 16 A HN 0.551 nan 8.150 nan 0.000 0.444 17 S N -0.700 114.919 115.700 -0.134 0.000 2.368 17 S HA -0.162 4.308 4.470 0.000 0.000 0.224 17 S C 1.925 176.418 174.600 -0.178 0.000 1.029 17 S CA 1.466 59.594 58.200 -0.121 0.000 0.988 17 S CB -0.382 62.773 63.200 -0.074 0.000 0.838 17 S HN 0.562 nan 8.310 nan 0.000 0.462 18 E N 0.902 120.902 120.200 -0.333 0.000 2.077 18 E HA -0.133 4.217 4.350 0.000 0.000 0.193 18 E C 2.091 178.590 176.600 -0.168 0.000 0.989 18 E CA 0.993 57.210 56.400 -0.305 0.000 0.800 18 E CB -0.620 28.802 29.700 -0.463 0.000 0.746 18 E HN 0.497 nan 8.360 nan 0.000 0.452 19 L N 1.138 122.271 121.223 -0.150 0.000 2.017 19 L HA -0.178 4.162 4.340 0.000 0.000 0.208 19 L C 2.303 179.132 176.870 -0.068 0.000 1.073 19 L CA 1.492 56.277 54.840 -0.091 0.000 0.745 19 L CB -0.622 41.391 42.059 -0.076 0.000 0.894 19 L HN 0.051 nan 8.230 nan 0.000 0.432 20 L N -1.559 119.622 121.223 -0.070 0.000 2.046 20 L HA -0.212 4.128 4.340 0.000 0.000 0.208 20 L C 2.509 179.353 176.870 -0.043 0.000 1.077 20 L CA 1.355 56.165 54.840 -0.051 0.000 0.747 20 L CB -1.071 40.957 42.059 -0.052 0.000 0.896 20 L HN 0.223 nan 8.230 nan 0.000 0.432 21 L N -0.377 120.816 121.223 -0.050 0.000 2.083 21 L HA -0.151 4.189 4.340 0.000 0.000 0.209 21 L C 2.985 179.837 176.870 -0.029 0.000 1.083 21 L CA 1.244 56.064 54.840 -0.034 0.000 0.752 21 L CB -0.447 41.592 42.059 -0.032 0.000 0.899 21 L HN 0.198 nan 8.230 nan 0.000 0.433 22 R N -0.330 120.147 120.500 -0.039 0.000 2.092 22 R HA -0.115 4.225 4.340 0.000 0.000 0.231 22 R C 2.437 178.724 176.300 -0.022 0.000 1.119 22 R CA 1.109 57.191 56.100 -0.029 0.000 0.970 22 R CB -0.224 30.055 30.300 -0.035 0.000 0.864 22 R HN 0.340 nan 8.270 nan 0.000 0.440 23 R N 0.655 121.140 120.500 -0.025 0.000 2.081 23 R HA -0.131 4.209 4.340 0.000 0.000 0.235 23 R C 2.292 178.583 176.300 -0.015 0.000 1.131 23 R CA 1.412 57.502 56.100 -0.018 0.000 0.960 23 R CB -0.184 30.104 30.300 -0.019 0.000 0.856 23 R HN 0.107 nan 8.270 nan 0.000 0.436 24 K N 0.619 121.009 120.400 -0.016 0.000 2.097 24 K HA -0.091 4.229 4.320 0.000 0.000 0.206 24 K C 1.960 178.555 176.600 -0.009 0.000 1.049 24 K CA 1.365 57.645 56.287 -0.012 0.000 0.933 24 K CB -0.046 32.446 32.500 -0.014 0.000 0.717 24 K HN 0.168 nan 8.250 nan 0.000 0.442 25 A N 1.912 124.727 122.820 -0.009 0.000 2.015 25 A HA -0.136 4.184 4.320 0.000 0.000 0.219 25 A C 1.778 179.359 177.584 -0.005 0.000 1.163 25 A CA 1.233 53.267 52.037 -0.005 0.000 0.646 25 A CB -0.430 18.567 19.000 -0.005 0.000 0.806 25 A HN 0.529 nan 8.150 nan 0.000 0.448 26 R N -1.384 119.112 120.500 -0.007 0.000 2.356 26 R HA 0.368 4.708 4.340 0.000 0.000 0.234 26 R C 0.941 177.238 176.300 -0.004 0.000 0.929 26 R CA 0.681 56.778 56.100 -0.005 0.000 1.084 26 R CB -0.451 29.845 30.300 -0.006 0.000 1.105 26 R HN 0.660 nan 8.270 nan 0.000 0.515 27 G N 0.961 109.758 108.800 -0.004 0.000 2.163 27 G HA2 -0.211 3.749 3.960 0.000 0.000 0.213 27 G HA3 -0.211 3.749 3.960 0.000 0.000 0.213 27 G C -0.085 174.813 174.900 -0.003 0.000 0.991 27 G CA -0.310 44.788 45.100 -0.003 0.000 0.653 27 G HN 0.190 nan 8.290 nan 0.000 0.518 28 L N 0.916 122.136 121.223 -0.005 0.000 2.371 28 L HA 0.367 4.707 4.340 0.000 0.000 0.272 28 L C 0.971 177.839 176.870 -0.004 0.000 1.124 28 L CA -0.488 54.350 54.840 -0.004 0.000 0.816 28 L CB 0.767 42.823 42.059 -0.005 0.000 1.129 28 L HN 0.006 nan 8.230 nan 0.000 0.448 29 K N 4.022 124.421 120.400 -0.002 0.000 2.379 29 K HA 0.285 4.605 4.320 0.000 0.000 0.284 29 K C -0.514 176.086 176.600 -0.001 0.000 1.044 29 K CA -0.195 56.092 56.287 -0.001 0.000 0.974 29 K CB 0.573 33.074 32.500 0.002 0.000 0.962 29 K HN 0.421 nan 8.250 nan 0.000 0.474 30 L N 3.207 124.427 121.223 -0.005 0.000 2.436 30 L HA 0.086 4.426 4.340 0.000 0.000 0.265 30 L C 0.833 177.706 176.870 0.006 0.000 1.168 30 L CA -0.613 54.224 54.840 -0.006 0.000 0.815 30 L CB 0.303 42.350 42.059 -0.020 0.000 1.109 30 L HN 0.756 nan 8.230 nan 0.000 0.462 31 N N 0.107 118.815 118.700 0.014 0.000 2.643 31 N HA 0.020 4.760 4.740 0.000 0.000 0.305 31 N C 0.614 176.161 175.510 0.061 0.000 1.283 31 N CA -0.443 52.636 53.050 0.048 0.000 0.946 31 N CB 0.061 38.580 38.487 0.054 0.000 1.149 31 N HN 0.572 nan 8.380 nan 0.000 0.600 32 Y N 0.378 120.673 120.300 -0.009 0.000 2.070 32 Y HA 0.010 4.560 4.550 0.000 0.000 0.280 32 Y C -0.854 175.041 175.900 -0.009 0.000 1.148 32 Y CA 2.438 60.532 58.100 -0.009 0.000 1.125 32 Y CB -1.208 37.248 38.460 -0.008 0.000 0.975 32 Y HN 0.477 nan 8.280 nan 0.000 0.492 33 P HA -0.139 nan 4.420 nan 0.000 0.219 33 P C 0.864 178.102 177.300 -0.103 0.000 1.150 33 P CA 1.926 64.987 63.100 -0.065 0.000 0.814 33 P CB -0.013 31.727 31.700 0.066 0.000 0.787 34 E N 0.289 120.450 120.200 -0.065 0.000 2.051 34 E HA -0.119 4.231 4.350 0.000 0.000 0.192 34 E C 2.318 178.863 176.600 -0.091 0.000 0.991 34 E CA 1.334 57.696 56.400 -0.062 0.000 0.799 34 E CB -0.570 29.108 29.700 -0.036 0.000 0.748 34 E HN 0.155 nan 8.360 nan 0.000 0.449 35 A N 0.774 123.523 122.820 -0.118 0.000 1.877 35 A HA -0.157 4.163 4.320 0.000 0.000 0.216 35 A C 2.493 179.977 177.584 -0.167 0.000 1.186 35 A CA 1.286 53.245 52.037 -0.130 0.000 0.620 35 A CB -0.712 18.210 19.000 -0.129 0.000 0.822 35 A HN 0.130 nan 8.150 nan 0.000 0.443 36 V N -0.133 119.619 119.914 -0.270 0.000 2.343 36 V HA -0.245 3.875 4.120 0.000 0.000 0.247 36 V C 3.038 179.057 176.094 -0.126 0.000 1.051 36 V CA 1.922 64.073 62.300 -0.247 0.000 1.036 36 V CB -1.234 30.356 31.823 -0.389 0.000 0.654 36 V HN 0.621 nan 8.190 nan 0.000 0.451 37 A N -0.136 122.622 122.820 -0.103 0.000 1.902 37 A HA -0.159 4.161 4.320 0.000 0.000 0.217 37 A C 2.194 179.766 177.584 -0.020 0.000 1.181 37 A CA 1.819 53.826 52.037 -0.050 0.000 0.623 37 A CB -0.506 18.464 19.000 -0.050 0.000 0.818 37 A HN 0.494 nan 8.150 nan 0.000 0.443 38 I N -0.398 120.153 120.570 -0.031 0.000 2.142 38 I HA -0.277 3.893 4.170 0.000 0.000 0.240 38 I C 2.320 178.466 176.117 0.048 0.000 1.078 38 I CA 1.551 62.853 61.300 0.004 0.000 1.343 38 I CB -0.339 37.650 38.000 -0.019 0.000 1.046 38 I HN 0.304 nan 8.210 nan 0.000 0.405 39 I N 0.164 120.732 120.570 -0.003 0.000 2.226 39 I HA -0.261 3.909 4.170 0.000 0.000 0.245 39 I C 2.514 178.689 176.117 0.095 0.000 1.100 39 I CA 1.459 62.767 61.300 0.015 0.000 1.374 39 I CB -0.582 37.383 38.000 -0.058 0.000 1.057 39 I HN 0.237 nan 8.210 nan 0.000 0.413 40 T N -0.490 114.093 114.554 0.049 0.000 2.708 40 T HA -0.212 4.138 4.350 0.000 0.000 0.266 40 T C 2.107 176.863 174.700 0.093 0.000 1.037 40 T CA 1.916 64.052 62.100 0.060 0.000 1.146 40 T CB -0.293 68.588 68.868 0.023 0.000 0.865 40 T HN 0.310 nan 8.240 nan 0.000 0.435 41 S N 0.367 116.130 115.700 0.105 0.000 2.383 41 S HA -0.072 4.398 4.470 0.000 0.000 0.227 41 S C 1.752 176.430 174.600 0.130 0.000 1.026 41 S CA 0.815 59.091 58.200 0.127 0.000 0.981 41 S CB -0.595 62.699 63.200 0.156 0.000 0.818 41 S HN 0.465 nan 8.310 nan 0.000 0.472 42 F N 1.957 121.923 119.950 0.027 0.000 2.126 42 F HA -0.071 4.456 4.527 0.000 0.000 0.299 42 F C 1.768 177.574 175.800 0.010 0.000 1.096 42 F CA 1.665 59.678 58.000 0.022 0.000 1.255 42 F CB -0.323 38.688 39.000 0.018 0.000 0.997 42 F HN 0.234 nan 8.300 nan 0.000 0.479 43 I N -0.175 120.529 120.570 0.222 0.000 2.179 43 I HA -0.361 3.809 4.170 0.000 0.000 0.242 43 I C 2.445 178.529 176.117 -0.056 0.000 1.088 43 I CA 1.608 62.978 61.300 0.118 0.000 1.357 43 I CB -0.467 37.625 38.000 0.152 0.000 1.051 43 I HN 0.187 nan 8.210 nan 0.000 0.409 44 M N -0.182 119.390 119.600 -0.047 0.000 2.159 44 M HA -0.174 4.306 4.480 0.000 0.000 0.263 44 M C 2.137 178.319 176.300 -0.197 0.000 1.063 44 M CA 1.473 56.701 55.300 -0.119 0.000 1.110 44 M CB -0.415 32.150 32.600 -0.059 0.000 1.374 44 M HN 0.139 nan 8.290 nan 0.000 0.411 45 E N 0.225 120.318 120.200 -0.179 0.000 2.150 45 E HA -0.070 4.280 4.350 0.000 0.000 0.193 45 E C 2.143 178.568 176.600 -0.292 0.000 0.985 45 E CA 1.311 57.578 56.400 -0.222 0.000 0.814 45 E CB -0.565 29.027 29.700 -0.181 0.000 0.752 45 E HN 0.589 nan 8.360 nan 0.000 0.466 46 G N 1.205 109.787 108.800 -0.364 0.000 2.408 46 G HA2 -0.182 3.778 3.960 0.000 0.000 0.217 46 G HA3 -0.182 3.778 3.960 0.000 0.000 0.217 46 G C 1.739 176.469 174.900 -0.283 0.000 1.150 46 G CA 1.051 45.955 45.100 -0.327 0.000 0.776 46 G HN 0.387 nan 8.290 nan 0.000 0.542 47 A N 0.893 123.443 122.820 -0.450 0.000 1.902 47 A HA -0.011 4.309 4.320 0.000 0.000 0.217 47 A C 2.325 179.594 177.584 -0.524 0.000 1.181 47 A CA 2.081 53.584 52.037 -0.890 0.000 0.623 47 A CB -0.392 17.719 19.000 -1.482 0.000 0.818 47 A HN 0.312 nan 8.150 nan 0.000 0.443 48 R N 0.495 120.777 120.500 -0.363 0.000 2.120 48 R HA -0.119 4.221 4.340 0.000 0.000 0.234 48 R C 0.987 177.183 176.300 -0.173 0.000 1.123 48 R CA 1.914 57.872 56.100 -0.237 0.000 0.975 48 R CB -0.633 29.544 30.300 -0.205 0.000 0.866 48 R HN 0.448 nan 8.270 nan 0.000 0.446 49 D N -1.070 119.228 120.400 -0.171 0.000 2.312 49 D HA 0.066 4.706 4.640 0.000 0.000 0.211 49 D C 0.921 177.177 176.300 -0.074 0.000 0.964 49 D CA 1.425 55.355 54.000 -0.117 0.000 0.877 49 D CB 0.121 40.846 40.800 -0.125 0.000 0.924 49 D HN 0.503 nan 8.370 nan 0.000 0.515 50 G N 0.666 109.422 108.800 -0.073 0.000 2.144 50 G HA2 -0.275 3.685 3.960 0.000 0.000 0.218 50 G HA3 -0.275 3.685 3.960 0.000 0.000 0.218 50 G C 0.326 175.268 174.900 0.070 0.000 0.988 50 G CA -0.128 44.976 45.100 0.006 0.000 0.659 50 G HN 0.293 nan 8.290 nan 0.000 0.522 51 K N 0.982 121.418 120.400 0.060 0.000 2.230 51 K HA 0.468 4.788 4.320 0.000 0.000 0.253 51 K C 1.319 178.074 176.600 0.259 0.000 1.008 51 K CA 0.584 56.942 56.287 0.118 0.000 0.910 51 K CB 0.324 32.874 32.500 0.084 0.000 0.994 51 K HN 0.381 nan 8.250 nan 0.000 0.495 52 T N -2.617 112.046 114.554 0.182 0.000 2.874 52 T HA 0.114 4.464 4.350 0.000 0.000 0.281 52 T C 1.386 176.159 174.700 0.121 0.000 0.994 52 T CA -0.993 61.180 62.100 0.123 0.000 1.015 52 T CB 1.138 70.031 68.868 0.041 0.000 1.028 52 T HN 0.182 nan 8.240 nan 0.000 0.523 53 V N 1.543 121.387 119.914 -0.117 0.000 2.407 53 V HA -0.129 3.991 4.120 0.000 0.000 0.248 53 V C 3.031 179.137 176.094 0.021 0.000 1.055 53 V CA 2.325 64.562 62.300 -0.105 0.000 1.049 53 V CB -1.555 30.108 31.823 -0.267 0.000 0.662 53 V HN 1.078 nan 8.190 nan 0.000 0.455 54 A N -0.806 122.020 122.820 0.010 0.000 1.930 54 A HA -0.204 4.116 4.320 0.000 0.000 0.217 54 A C 2.222 179.851 177.584 0.074 0.000 1.175 54 A CA 1.996 54.056 52.037 0.038 0.000 0.627 54 A CB -0.436 18.576 19.000 0.020 0.000 0.815 54 A HN 0.496 nan 8.150 nan 0.000 0.443 55 M N -0.676 118.978 119.600 0.090 0.000 2.117 55 M HA -0.082 4.398 4.480 0.000 0.000 0.262 55 M C 1.963 178.357 176.300 0.156 0.000 1.065 55 M CA 1.336 56.704 55.300 0.114 0.000 1.114 55 M CB -0.404 32.265 32.600 0.114 0.000 1.361 55 M HN 0.361 nan 8.290 nan 0.000 0.408 56 L N -0.805 120.524 121.223 0.177 0.000 2.156 56 L HA -0.118 4.222 4.340 0.000 0.000 0.208 56 L C 2.443 179.422 176.870 0.182 0.000 1.095 56 L CA 0.762 55.736 54.840 0.223 0.000 0.770 56 L CB -0.456 41.754 42.059 0.252 0.000 0.914 56 L HN 0.353 nan 8.230 nan 0.000 0.439 57 M N -0.546 119.136 119.600 0.137 0.000 2.159 57 M HA -0.209 4.271 4.480 0.000 0.000 0.263 57 M C 2.052 178.412 176.300 0.100 0.000 1.063 57 M CA 1.772 57.139 55.300 0.112 0.000 1.110 57 M CB -0.328 32.335 32.600 0.105 0.000 1.374 57 M HN 0.227 nan 8.290 nan 0.000 0.411 58 E N 0.197 120.466 120.200 0.114 0.000 2.028 58 E HA -0.159 4.191 4.350 0.000 0.000 0.190 58 E C 1.912 178.613 176.600 0.167 0.000 0.984 58 E CA 1.075 57.553 56.400 0.128 0.000 0.800 58 E CB -0.113 29.669 29.700 0.137 0.000 0.758 58 E HN 0.537 nan 8.360 nan 0.000 0.448 59 E N 0.308 120.626 120.200 0.197 0.000 2.153 59 E HA -0.133 4.217 4.350 0.000 0.000 0.194 59 E C 2.113 178.731 176.600 0.030 0.000 0.988 59 E CA 0.790 57.319 56.400 0.214 0.000 0.811 59 E CB -0.194 29.719 29.700 0.354 0.000 0.746 59 E HN 0.300 nan 8.360 nan 0.000 0.466 60 G N 1.260 110.075 108.800 0.025 0.000 2.498 60 G HA2 -0.241 3.719 3.960 0.000 0.000 0.219 60 G HA3 -0.241 3.719 3.960 0.000 0.000 0.219 60 G C 1.353 176.147 174.900 -0.177 0.000 1.119 60 G CA 0.332 45.374 45.100 -0.096 0.000 0.766 60 G HN 0.124 nan 8.290 nan 0.000 0.552 61 K N -0.237 120.026 120.400 -0.227 0.000 2.487 61 K HA 0.071 4.391 4.320 0.000 0.000 0.192 61 K C 0.727 176.961 176.600 -0.609 0.000 1.027 61 K CA 0.264 56.309 56.287 -0.403 0.000 1.054 61 K CB 0.145 32.367 32.500 -0.463 0.000 0.824 61 K HN 0.372 nan 8.250 nan 0.000 0.510 62 H N -0.980 118.017 119.070 -0.121 0.000 2.785 62 H HA 0.117 4.673 4.556 0.000 0.000 0.268 62 H C 1.447 176.662 175.328 -0.189 0.000 1.153 62 H CA -0.036 55.941 56.048 -0.119 0.000 1.111 62 H CB 0.671 30.386 29.762 -0.079 0.000 1.633 62 H HN -0.110 nan 8.280 nan 0.000 0.576 63 V N 0.571 120.350 119.914 -0.226 0.000 2.407 63 V HA -0.025 4.095 4.120 0.000 0.000 0.245 63 V C 1.028 177.026 176.094 -0.161 0.000 1.041 63 V CA 1.237 63.346 62.300 -0.319 0.000 1.040 63 V CB 0.199 31.697 31.823 -0.540 0.000 0.671 63 V HN 0.131 nan 8.190 nan 0.000 0.455 64 L N -0.034 121.113 121.223 -0.127 0.000 2.401 64 L HA 0.542 4.882 4.340 0.000 0.000 0.266 64 L C -0.134 176.702 176.870 -0.057 0.000 0.991 64 L CA -0.324 54.469 54.840 -0.078 0.000 0.818 64 L CB 2.327 44.340 42.059 -0.077 0.000 1.321 64 L HN 0.212 nan 8.230 nan 0.000 0.413 65 T N -2.617 111.917 114.554 -0.032 0.000 2.938 65 T HA 0.367 4.717 4.350 0.000 0.000 0.285 65 T C 0.969 175.659 174.700 -0.016 0.000 1.028 65 T CA -0.849 61.240 62.100 -0.018 0.000 1.005 65 T CB 1.556 70.425 68.868 0.000 0.000 1.157 65 T HN 0.743 nan 8.240 nan 0.000 0.550 66 R N 0.868 121.362 120.500 -0.009 0.000 2.127 66 R HA -0.121 4.219 4.340 0.000 0.000 0.238 66 R C 1.322 177.620 176.300 -0.003 0.000 1.134 66 R CA 1.951 58.048 56.100 -0.005 0.000 0.975 66 R CB -0.940 29.360 30.300 -0.001 0.000 0.865 66 R HN 0.803 nan 8.270 nan 0.000 0.447 67 D N 0.593 120.992 120.400 -0.002 0.000 2.350 67 D HA -0.150 4.490 4.640 0.000 0.000 0.216 67 D C 0.472 176.770 176.300 -0.004 0.000 0.968 67 D CA 0.641 54.641 54.000 -0.001 0.000 0.894 67 D CB -0.193 40.607 40.800 0.000 0.000 0.909 67 D HN 0.288 nan 8.370 nan 0.000 0.520 68 D N 0.681 121.076 120.400 -0.008 0.000 2.348 68 D HA 0.013 4.653 4.640 0.000 0.000 0.211 68 D C 1.051 177.345 176.300 -0.010 0.000 0.998 68 D CA 0.299 54.293 54.000 -0.011 0.000 0.873 68 D CB 1.004 41.793 40.800 -0.019 0.000 0.925 68 D HN 0.299 nan 8.370 nan 0.000 0.524 69 V N -2.833 117.077 119.914 -0.007 0.000 3.074 69 V HA 0.502 4.622 4.120 0.000 0.000 0.314 69 V C 0.180 176.278 176.094 0.006 0.000 1.117 69 V CA -1.226 61.073 62.300 -0.002 0.000 1.014 69 V CB 2.138 33.959 31.823 -0.003 0.000 1.057 69 V HN -0.235 nan 8.190 nan 0.000 0.438 70 M N 1.487 121.095 119.600 0.014 0.000 2.207 70 M HA 0.280 4.760 4.480 0.000 0.000 0.311 70 M C 0.518 176.829 176.300 0.019 0.000 1.127 70 M CA 0.226 55.536 55.300 0.016 0.000 1.181 70 M CB 0.208 32.821 32.600 0.023 0.000 1.409 70 M HN 0.958 nan 8.290 nan 0.000 0.461 71 E N 0.364 120.573 120.200 0.014 0.000 2.502 71 E HA 0.064 4.414 4.350 0.000 0.000 0.261 71 E C 0.956 177.568 176.600 0.018 0.000 0.974 71 E CA 1.012 57.420 56.400 0.013 0.000 0.936 71 E CB 0.204 29.909 29.700 0.009 0.000 0.926 71 E HN 0.784 nan 8.360 nan 0.000 0.459 72 G N 2.607 111.418 108.800 0.019 0.000 2.284 72 G HA2 -0.345 3.615 3.960 0.000 0.000 0.247 72 G HA3 -0.345 3.615 3.960 0.000 0.000 0.247 72 G C 0.937 175.863 174.900 0.042 0.000 1.012 72 G CA 0.278 45.391 45.100 0.023 0.000 0.618 72 G HN 0.498 nan 8.290 nan 0.000 0.521 73 V N 2.105 122.052 119.914 0.055 0.000 2.343 73 V HA -0.118 4.002 4.120 0.000 0.000 0.247 73 V C 0.780 176.921 176.094 0.078 0.000 1.051 73 V CA 2.781 65.137 62.300 0.093 0.000 1.036 73 V CB -1.171 30.701 31.823 0.082 0.000 0.654 73 V HN 0.421 nan 8.190 nan 0.000 0.451 74 P HA -0.141 nan 4.420 nan 0.000 0.215 74 P C 1.401 178.724 177.300 0.038 0.000 1.153 74 P CA 1.354 64.469 63.100 0.026 0.000 0.853 74 P CB -0.003 31.704 31.700 0.011 0.000 0.788 75 E N -1.536 118.687 120.200 0.038 0.000 2.285 75 E HA -0.006 4.344 4.350 0.000 0.000 0.194 75 E C 1.916 178.545 176.600 0.049 0.000 0.997 75 E CA 0.837 57.258 56.400 0.035 0.000 0.845 75 E CB -0.780 28.933 29.700 0.022 0.000 0.782 75 E HN 0.274 nan 8.360 nan 0.000 0.491 76 M N -0.134 119.513 119.600 0.077 0.000 2.319 76 M HA 0.021 4.501 4.480 0.000 0.000 0.265 76 M C 0.255 176.673 176.300 0.196 0.000 1.068 76 M CA 0.864 56.226 55.300 0.104 0.000 1.118 76 M CB 0.159 32.837 32.600 0.130 0.000 1.395 76 M HN -0.037 nan 8.290 nan 0.000 0.435 77 I N 1.151 121.828 120.570 0.177 0.000 2.282 77 I HA 0.037 4.207 4.170 0.000 0.000 0.290 77 I C 0.086 176.243 176.117 0.066 0.000 1.090 77 I CA -0.459 60.923 61.300 0.137 0.000 1.231 77 I CB 0.459 38.483 38.000 0.040 0.000 1.434 77 I HN 0.058 nan 8.210 nan 0.000 0.487 78 D N 4.030 124.470 120.400 0.067 0.000 2.194 78 D HA -0.025 4.615 4.640 0.000 0.000 0.204 78 D C 0.067 176.380 176.300 0.022 0.000 0.964 78 D CA 1.243 55.271 54.000 0.046 0.000 0.846 78 D CB 0.223 41.052 40.800 0.049 0.000 0.962 78 D HN 0.703 nan 8.370 nan 0.000 0.490 79 D N -1.458 118.937 120.400 -0.008 0.000 2.653 79 D HA 0.402 5.042 4.640 0.000 0.000 0.258 79 D C -1.083 175.173 176.300 -0.072 0.000 1.252 79 D CA -0.623 53.327 54.000 -0.084 0.000 0.777 79 D CB 1.172 41.850 40.800 -0.203 0.000 1.339 79 D HN -0.166 nan 8.370 nan 0.000 0.422 80 I N 0.352 120.863 120.570 -0.098 0.000 2.466 80 I HA 0.321 4.491 4.170 0.000 0.000 0.289 80 I C -0.838 175.240 176.117 -0.065 0.000 1.026 80 I CA -0.644 60.616 61.300 -0.066 0.000 1.078 80 I CB 1.889 39.854 38.000 -0.059 0.000 1.249 80 I HN 0.253 nan 8.210 nan 0.000 0.429 81 Q N 4.688 124.466 119.800 -0.038 0.000 2.342 81 Q HA 0.863 5.203 4.340 0.000 0.000 0.267 81 Q C -1.068 174.939 176.000 0.012 0.000 1.038 81 Q CA -0.799 54.992 55.803 -0.019 0.000 0.832 81 Q CB 3.063 31.789 28.738 -0.020 0.000 1.323 81 Q HN 0.747 nan 8.270 nan 0.000 0.448 82 A N 2.163 125.005 122.820 0.037 0.000 2.547 82 A HA 0.521 4.841 4.320 0.000 0.000 0.297 82 A C -1.418 176.215 177.584 0.082 0.000 1.056 82 A CA -0.752 51.316 52.037 0.052 0.000 0.688 82 A CB 1.561 20.594 19.000 0.055 0.000 1.282 82 A HN 0.674 nan 8.150 nan 0.000 0.400 83 E N 0.439 120.683 120.200 0.073 0.000 2.171 83 E HA 0.667 5.017 4.350 0.000 0.000 0.271 83 E C -0.336 176.311 176.600 0.079 0.000 0.916 83 E CA -0.585 55.875 56.400 0.100 0.000 0.774 83 E CB 2.243 31.988 29.700 0.075 0.000 1.128 83 E HN 0.939 nan 8.360 nan 0.000 0.403 84 A N 1.900 124.790 122.820 0.117 0.000 2.593 84 A HA 0.580 4.900 4.320 0.000 0.000 0.290 84 A C -0.734 176.864 177.584 0.023 0.000 1.126 84 A CA -0.753 51.274 52.037 -0.017 0.000 0.695 84 A CB 1.734 20.619 19.000 -0.192 0.000 1.290 84 A HN 0.422 nan 8.150 nan 0.000 0.414 85 T N 1.888 116.399 114.554 -0.071 0.000 2.747 85 T HA 0.504 4.854 4.350 0.000 0.000 0.301 85 T C -0.454 174.180 174.700 -0.109 0.000 0.952 85 T CA 0.488 62.584 62.100 -0.005 0.000 0.983 85 T CB -0.763 68.092 68.868 -0.022 0.000 0.930 85 T HN 0.307 nan 8.240 nan 0.000 0.494 86 F N 3.489 123.430 119.950 -0.015 0.000 2.352 86 F HA 0.328 4.855 4.527 0.000 0.000 0.304 86 F C -1.054 174.737 175.800 -0.016 0.000 1.215 86 F CA -2.157 55.833 58.000 -0.016 0.000 1.121 86 F CB -0.006 38.988 39.000 -0.009 0.000 1.329 86 F HN 0.339 nan 8.300 nan 0.000 0.528 87 P HA -0.131 nan 4.420 nan 0.000 0.218 87 P C 0.163 177.515 177.300 0.086 0.000 1.149 87 P CA 1.433 64.587 63.100 0.090 0.000 0.817 87 P CB -0.038 31.706 31.700 0.073 0.000 0.785 88 D N -1.266 119.203 120.400 0.114 0.000 2.561 88 D HA 0.289 4.929 4.640 0.000 0.000 0.232 88 D C 0.879 177.223 176.300 0.074 0.000 1.198 88 D CA -0.230 53.811 54.000 0.067 0.000 0.826 88 D CB -0.541 40.278 40.800 0.032 0.000 0.992 88 D HN 0.136 nan 8.370 nan 0.000 0.490 89 G N -0.110 108.753 108.800 0.105 0.000 2.631 89 G HA2 -0.165 3.795 3.960 0.000 0.000 0.504 89 G HA3 -0.165 3.795 3.960 0.000 0.000 0.504 89 G C -0.301 174.694 174.900 0.159 0.000 1.306 89 G CA -0.542 44.614 45.100 0.093 0.000 0.897 89 G HN 0.234 nan 8.290 nan 0.000 0.520 90 T N 2.466 117.092 114.554 0.119 0.000 2.916 90 T HA 0.522 4.872 4.350 0.000 0.000 0.303 90 T C 0.264 175.050 174.700 0.144 0.000 1.025 90 T CA 0.194 62.386 62.100 0.154 0.000 1.142 90 T CB 0.754 69.675 68.868 0.088 0.000 0.947 90 T HN 0.609 nan 8.240 nan 0.000 0.544 91 K N 1.749 122.286 120.400 0.229 0.000 2.512 91 K HA 0.487 4.807 4.320 0.000 0.000 0.263 91 K C -1.155 175.525 176.600 0.133 0.000 0.966 91 K CA -1.022 55.292 56.287 0.045 0.000 0.851 91 K CB 2.461 34.757 32.500 -0.340 0.000 1.395 91 K HN 0.374 nan 8.250 nan 0.000 0.440 92 L N 1.403 122.652 121.223 0.043 0.000 2.289 92 L HA 0.401 4.741 4.340 0.000 0.000 0.285 92 L C -1.070 175.830 176.870 0.051 0.000 1.049 92 L CA -0.464 54.414 54.840 0.063 0.000 0.804 92 L CB 1.459 43.537 42.059 0.031 0.000 1.195 92 L HN 0.317 nan 8.230 nan 0.000 0.428 93 V N 4.304 124.277 119.914 0.098 0.000 2.398 93 V HA 0.526 4.646 4.120 0.000 0.000 0.286 93 V C 0.014 176.130 176.094 0.037 0.000 1.026 93 V CA -0.415 61.940 62.300 0.092 0.000 0.868 93 V CB 1.562 33.487 31.823 0.171 0.000 0.982 93 V HN 0.869 nan 8.190 nan 0.000 0.443 94 T N 4.466 119.021 114.554 0.003 0.000 2.786 94 T HA 0.497 4.847 4.350 0.000 0.000 0.283 94 T C -0.381 174.231 174.700 -0.147 0.000 0.992 94 T CA -0.348 61.681 62.100 -0.118 0.000 0.954 94 T CB 1.538 70.281 68.868 -0.209 0.000 0.934 94 T HN 0.327 nan 8.240 nan 0.000 0.440 95 V N 5.526 125.342 119.914 -0.162 0.000 2.333 95 V HA 0.295 4.415 4.120 0.000 0.000 0.274 95 V C 0.123 176.107 176.094 -0.183 0.000 1.028 95 V CA -0.870 61.378 62.300 -0.086 0.000 0.851 95 V CB 0.371 32.175 31.823 -0.033 0.000 1.000 95 V HN 0.836 nan 8.190 nan 0.000 0.456 96 H N 4.933 123.996 119.070 -0.011 0.000 2.502 96 H HA 0.267 4.823 4.556 0.000 0.000 0.327 96 H C 0.328 175.640 175.328 -0.027 0.000 1.099 96 H CA -0.492 55.549 56.048 -0.012 0.000 1.323 96 H CB 0.895 30.652 29.762 -0.008 0.000 1.450 96 H HN 0.644 nan 8.280 nan 0.000 0.502 97 N N 2.785 121.526 118.700 0.069 0.000 2.666 97 N HA -0.144 4.596 4.740 0.000 0.000 0.274 97 N C -1.753 173.745 175.510 -0.019 0.000 1.043 97 N CA 0.110 53.174 53.050 0.024 0.000 0.782 97 N CB -0.518 37.988 38.487 0.032 0.000 0.912 97 N HN 0.583 nan 8.380 nan 0.000 0.556 98 P HA -0.073 nan 4.420 nan 0.000 0.218 98 P C 0.599 177.837 177.300 -0.102 0.000 1.149 98 P CA 1.156 64.204 63.100 -0.087 0.000 0.817 98 P CB 0.479 32.126 31.700 -0.089 0.000 0.785 99 I N -0.258 120.272 120.570 -0.067 0.000 2.382 99 I HA 0.176 4.346 4.170 0.000 0.000 0.286 99 I C 0.536 176.632 176.117 -0.036 0.000 1.002 99 I CA -0.670 60.596 61.300 -0.057 0.000 1.135 99 I CB 1.789 39.764 38.000 -0.043 0.000 1.288 99 I HN -0.209 nan 8.210 nan 0.000 0.448 100 S N 0.000 115.678 115.700 -0.036 0.000 2.498 100 S HA 0.000 4.470 4.470 0.000 0.000 0.327 100 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 100 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517