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 2q2j_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLFELGKMIL QETXGKNPAK SYGAYGcNcG VLGRGKPKDA TDRccYVHKc DATA SEQUENCE cYKXXXKLTG cXXXXXNPKK DRYSYSWKDK TIVcGENNXP cLKELcEcDK DATA SEQUENCE AVAIcLRENL GTYNKKYRYH LKPXFcKXKA DDc 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 0.000 174.667 174.600 0.112 0.000 1.055 1 S CA 0.000 58.245 58.200 0.075 0.000 1.107 1 S CB 0.000 63.237 63.200 0.062 0.000 0.593 2 L N 0.653 121.956 121.223 0.134 0.000 2.261 2 L HA 0.152 4.492 4.340 0.000 0.000 0.216 2 L C 2.092 179.033 176.870 0.118 0.000 1.114 2 L CA 1.835 56.758 54.840 0.138 0.000 0.777 2 L CB -0.813 41.326 42.059 0.134 0.000 0.910 2 L HN 0.728 nan 8.230 nan 0.000 0.440 3 F N 0.479 120.429 119.950 -0.001 0.000 2.075 3 F HA -0.211 4.316 4.527 0.000 0.000 0.297 3 F C 2.259 178.051 175.800 -0.013 0.000 1.113 3 F CA 1.823 59.814 58.000 -0.015 0.000 1.218 3 F CB -0.169 38.809 39.000 -0.038 0.000 0.984 3 F HN 0.075 nan 8.300 nan 0.000 0.472 4 E N 0.442 120.489 120.200 -0.256 0.000 2.072 4 E HA -0.172 4.178 4.350 0.000 0.000 0.191 4 E C 2.011 178.492 176.600 -0.197 0.000 0.985 4 E CA 1.328 57.550 56.400 -0.297 0.000 0.801 4 E CB -0.702 28.750 29.700 -0.413 0.000 0.750 4 E HN 0.418 nan 8.360 nan 0.000 0.452 5 L N 0.451 121.638 121.223 -0.060 0.000 2.042 5 L HA -0.070 4.270 4.340 0.000 0.000 0.210 5 L C 2.069 178.872 176.870 -0.113 0.000 1.076 5 L CA 2.386 57.212 54.840 -0.024 0.000 0.749 5 L CB -1.002 41.122 42.059 0.108 0.000 0.893 5 L HN 0.182 nan 8.230 nan 0.000 0.432 6 G N -0.972 107.759 108.800 -0.116 0.000 2.408 6 G HA2 -0.309 3.651 3.960 0.000 0.000 0.217 6 G HA3 -0.309 3.651 3.960 0.000 0.000 0.217 6 G C 1.711 176.497 174.900 -0.190 0.000 1.150 6 G CA 0.770 45.801 45.100 -0.116 0.000 0.776 6 G HN 0.468 nan 8.290 nan 0.000 0.542 7 K N -0.267 119.943 120.400 -0.317 0.000 2.097 7 K HA 0.033 4.353 4.320 0.000 0.000 0.206 7 K C 2.548 179.004 176.600 -0.241 0.000 1.049 7 K CA 1.009 57.113 56.287 -0.305 0.000 0.933 7 K CB -0.223 32.035 32.500 -0.403 0.000 0.717 7 K HN 0.286 nan 8.250 nan 0.000 0.442 8 M N 0.409 119.869 119.600 -0.233 0.000 2.117 8 M HA -0.159 4.321 4.480 0.000 0.000 0.262 8 M C 2.096 178.267 176.300 -0.215 0.000 1.065 8 M CA 1.531 56.680 55.300 -0.252 0.000 1.114 8 M CB -0.233 32.190 32.600 -0.295 0.000 1.361 8 M HN 0.182 nan 8.290 nan 0.000 0.408 9 I N -0.092 120.361 120.570 -0.194 0.000 2.226 9 I HA -0.282 3.888 4.170 0.000 0.000 0.245 9 I C 2.375 178.419 176.117 -0.121 0.000 1.100 9 I CA 0.798 61.993 61.300 -0.175 0.000 1.374 9 I CB -0.329 37.567 38.000 -0.172 0.000 1.057 9 I HN 0.265 nan 8.210 nan 0.000 0.413 10 L N 0.647 121.790 121.223 -0.133 0.000 2.056 10 L HA -0.222 4.118 4.340 0.000 0.000 0.207 10 L C 2.472 179.232 176.870 -0.185 0.000 1.078 10 L CA 1.846 56.614 54.840 -0.121 0.000 0.749 10 L CB -0.711 41.271 42.059 -0.129 0.000 0.901 10 L HN 0.221 nan 8.230 nan 0.000 0.433 11 Q N -0.834 118.769 119.800 -0.328 0.000 2.084 11 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 11 Q C 2.083 177.935 176.000 -0.246 0.000 0.978 11 Q CA 1.726 57.184 55.803 -0.575 0.000 0.844 11 Q CB -0.114 27.886 28.738 -1.231 0.000 0.898 11 Q HN 0.528 nan 8.270 nan 0.000 0.426 12 E N 0.263 120.401 120.200 -0.102 0.000 2.051 12 E HA -0.058 4.292 4.350 0.000 0.000 0.189 12 E C 1.346 177.965 176.600 0.033 0.000 0.979 12 E CA 1.232 57.673 56.400 0.069 0.000 0.803 12 E CB -0.201 29.516 29.700 0.029 0.000 0.761 12 E HN 0.420 nan 8.360 nan 0.000 0.451 16 K N 1.176 121.562 120.400 -0.023 0.000 2.156 16 K HA 0.330 4.650 4.320 0.000 0.000 0.254 16 K C -0.620 175.966 176.600 -0.023 0.000 0.950 16 K CA -0.963 55.290 56.287 -0.056 0.000 0.849 16 K CB 1.695 34.117 32.500 -0.129 0.000 1.100 16 K HN 0.095 nan 8.250 nan 0.000 0.434 17 N N 2.985 121.661 118.700 -0.041 0.000 2.440 17 N HA -0.020 4.720 4.740 0.000 0.000 0.265 17 N C -1.868 173.654 175.510 0.019 0.000 1.239 17 N CA -0.955 52.089 53.050 -0.010 0.000 0.909 17 N CB 0.858 39.342 38.487 -0.006 0.000 1.066 17 N HN 0.203 nan 8.380 nan 0.000 0.474 18 P HA -0.057 nan 4.420 nan 0.000 0.216 18 P C 0.867 178.244 177.300 0.129 0.000 1.153 18 P CA 1.256 64.443 63.100 0.145 0.000 0.848 18 P CB 0.132 31.878 31.700 0.076 0.000 0.787 19 A N 0.221 123.092 122.820 0.086 0.000 1.858 19 A HA -0.234 4.086 4.320 0.000 0.000 0.216 19 A C 2.319 179.950 177.584 0.079 0.000 1.190 19 A CA 2.015 54.110 52.037 0.096 0.000 0.617 19 A CB -1.292 17.766 19.000 0.096 0.000 0.827 19 A HN 0.100 nan 8.150 nan 0.000 0.443 20 K N -0.453 119.981 120.400 0.057 0.000 2.002 20 K HA -0.120 4.201 4.320 0.000 0.000 0.209 20 K C 2.165 178.718 176.600 -0.079 0.000 1.048 20 K CA 1.830 58.142 56.287 0.043 0.000 0.930 20 K CB -0.208 32.319 32.500 0.044 0.000 0.714 20 K HN 0.422 nan 8.250 nan 0.000 0.438 21 S N -0.755 114.842 115.700 -0.172 0.000 2.446 21 S HA -0.023 4.448 4.470 0.000 0.000 0.225 21 S C 0.683 175.015 174.600 -0.447 0.000 1.016 21 S CA 0.677 58.635 58.200 -0.403 0.000 0.943 21 S CB 0.027 62.682 63.200 -0.908 0.000 0.786 21 S HN 0.372 nan 8.310 nan 0.000 0.508 22 Y N -0.310 120.030 120.300 0.067 0.000 2.563 22 Y HA 0.380 4.930 4.550 0.000 0.000 0.250 22 Y C 2.005 177.938 175.900 0.055 0.000 1.126 22 Y CA -0.610 57.525 58.100 0.059 0.000 1.231 22 Y CB -0.416 38.032 38.460 -0.020 0.000 1.288 22 Y HN 0.208 nan 8.280 nan 0.000 0.537 23 G N 0.749 109.640 108.800 0.151 0.000 2.443 23 G HA2 0.112 4.072 3.960 0.000 0.000 0.219 23 G HA3 0.112 4.072 3.960 0.000 0.000 0.219 23 G C 0.822 175.797 174.900 0.124 0.000 1.131 23 G CA 0.870 46.050 45.100 0.133 0.000 0.775 23 G HN 0.322 nan 8.290 nan 0.000 0.547 24 A N -1.114 121.753 122.820 0.078 0.000 3.453 24 A HA 0.531 4.851 4.320 0.000 0.000 0.262 24 A C -1.176 176.451 177.584 0.072 0.000 1.026 24 A CA -0.588 51.501 52.037 0.087 0.000 0.938 24 A CB -0.015 19.056 19.000 0.118 0.000 1.246 24 A HN 0.222 nan 8.150 nan 0.000 0.546 25 Y N 1.111 121.413 120.300 0.003 0.000 2.342 25 Y HA 0.508 5.058 4.550 0.000 0.000 0.334 25 Y C 1.009 176.896 175.900 -0.021 0.000 1.067 25 Y CA 0.817 58.905 58.100 -0.020 0.000 1.128 25 Y CB 1.077 39.545 38.460 0.013 0.000 1.200 25 Y HN 1.311 nan 8.280 nan 0.000 0.464 26 G N 2.971 111.473 108.800 -0.496 0.000 2.581 26 G HA2 -0.338 3.623 3.960 0.000 0.000 0.291 26 G HA3 -0.338 3.623 3.960 0.000 0.000 0.291 26 G C 0.569 175.400 174.900 -0.116 0.000 1.277 26 G CA 0.143 44.916 45.100 -0.545 0.000 0.959 26 G HN 0.919 nan 8.290 nan 0.000 0.554 27 c N 0.541 119.080 118.600 -0.102 0.000 2.791 27 c HA 0.358 4.928 4.570 0.000 0.000 0.270 27 c C 1.909 176.052 174.090 0.088 0.000 1.257 27 c CA 0.567 56.928 56.329 0.053 0.000 1.699 27 c CB -0.994 41.531 42.510 0.025 0.000 1.904 27 c HN 0.612 nan 8.230 nan 0.000 0.603 28 N N -0.992 117.769 118.700 0.101 0.000 2.129 28 N HA 0.092 4.832 4.740 0.000 0.000 0.222 28 N C -0.361 175.222 175.510 0.120 0.000 1.303 28 N CA 0.134 53.256 53.050 0.119 0.000 0.897 28 N CB 0.532 39.116 38.487 0.161 0.000 1.093 28 N HN 0.333 nan 8.380 nan 0.000 0.501 29 c N 1.988 120.681 118.600 0.156 0.000 2.415 29 c HA 0.682 5.253 4.570 0.000 0.000 0.369 29 c C 1.409 175.589 174.090 0.149 0.000 1.279 29 c CA -0.023 56.402 56.329 0.160 0.000 1.886 29 c CB -0.148 42.507 42.510 0.242 0.000 2.468 29 c HN 0.673 nan 8.230 nan 0.000 0.553 30 G N 3.178 112.056 108.800 0.131 0.000 2.527 30 G HA2 -0.087 3.874 3.960 0.000 0.000 0.227 30 G HA3 -0.087 3.874 3.960 0.000 0.000 0.227 30 G C -0.208 174.757 174.900 0.109 0.000 1.291 30 G CA -0.323 44.852 45.100 0.126 0.000 0.904 30 G HN 1.022 nan 8.290 nan 0.000 0.577 31 V N 1.050 121.024 119.914 0.101 0.000 3.803 31 V HA 0.318 4.438 4.120 0.000 0.000 0.300 31 V C 2.003 178.139 176.094 0.070 0.000 1.111 31 V CA 1.374 63.724 62.300 0.082 0.000 1.189 31 V CB -0.105 31.762 31.823 0.074 0.000 1.118 31 V HN 1.902 nan 8.190 nan 0.000 0.486 32 L N 0.252 121.508 121.223 0.055 0.000 3.737 32 L HA -0.148 4.192 4.340 0.000 0.000 0.418 32 L C 1.047 177.944 176.870 0.044 0.000 1.216 32 L CA 0.676 55.542 54.840 0.044 0.000 0.915 32 L CB -2.683 39.398 42.059 0.038 0.000 1.834 32 L HN 1.630 nan 8.230 nan 0.000 0.943 33 G N -1.650 107.176 108.800 0.044 0.000 2.578 33 G HA2 0.044 4.004 3.960 0.000 0.000 0.275 33 G HA3 0.044 4.004 3.960 0.000 0.000 0.275 33 G C 0.190 175.112 174.900 0.037 0.000 1.271 33 G CA 1.654 46.773 45.100 0.032 0.000 0.941 33 G HN 1.118 nan 8.290 nan 0.000 0.564 34 R N -0.456 120.059 120.500 0.024 0.000 2.596 34 R HA 0.906 5.247 4.340 0.000 0.000 0.267 34 R C 0.735 177.093 176.300 0.097 0.000 1.026 34 R CA 0.972 57.106 56.100 0.057 0.000 1.087 34 R CB 1.109 31.401 30.300 -0.014 0.000 1.132 34 R HN 2.650 nan 8.270 nan 0.000 0.531 35 G N -0.223 108.666 108.800 0.148 0.000 2.608 35 G HA2 0.459 4.419 3.960 0.000 0.000 0.291 35 G HA3 0.459 4.419 3.960 0.000 0.000 0.291 35 G C -1.321 173.652 174.900 0.122 0.000 1.425 35 G CA -0.754 44.415 45.100 0.115 0.000 0.787 35 G HN 0.670 nan 8.290 nan 0.000 0.484 36 K N 0.919 121.349 120.400 0.051 0.000 2.416 36 K HA 0.396 4.716 4.320 0.000 0.000 0.283 36 K C -2.277 174.280 176.600 -0.071 0.000 1.037 36 K CA -1.204 55.068 56.287 -0.026 0.000 0.995 36 K CB 0.436 32.913 32.500 -0.038 0.000 0.938 36 K HN 0.088 nan 8.250 nan 0.000 0.475 37 P HA -0.027 nan 4.420 nan 0.000 0.262 37 P C -0.197 177.007 177.300 -0.161 0.000 1.182 37 P CA 0.010 63.033 63.100 -0.128 0.000 0.761 37 P CB 0.659 32.255 31.700 -0.173 0.000 0.795 38 K N 2.068 122.317 120.400 -0.252 0.000 2.228 38 K HA 0.011 4.331 4.320 0.000 0.000 0.202 38 K C 0.614 177.133 176.600 -0.135 0.000 1.051 38 K CA 1.322 57.385 56.287 -0.373 0.000 0.960 38 K CB -0.177 31.689 32.500 -1.056 0.000 0.743 38 K HN 0.666 nan 8.250 nan 0.000 0.458 39 D N -3.257 117.123 120.400 -0.034 0.000 2.865 39 D HA 0.171 4.812 4.640 0.000 0.000 0.343 39 D C 0.497 176.834 176.300 0.063 0.000 1.372 39 D CA -0.077 53.971 54.000 0.081 0.000 0.862 39 D CB 0.024 40.969 40.800 0.241 0.000 1.425 39 D HN -0.182 nan 8.370 nan 0.000 0.501 40 A N -0.279 122.583 122.820 0.071 0.000 1.898 40 A HA -0.042 4.278 4.320 0.000 0.000 0.216 40 A C 1.960 179.570 177.584 0.042 0.000 1.181 40 A CA 2.524 54.586 52.037 0.041 0.000 0.620 40 A CB -1.257 17.766 19.000 0.037 0.000 0.819 40 A HN 0.591 nan 8.150 nan 0.000 0.442 41 T N -0.135 114.459 114.554 0.068 0.000 2.708 41 T HA -0.156 4.194 4.350 0.000 0.000 0.266 41 T C 1.772 176.484 174.700 0.019 0.000 1.037 41 T CA 1.669 63.766 62.100 -0.005 0.000 1.146 41 T CB -0.411 68.369 68.868 -0.147 0.000 0.865 41 T HN 0.543 nan 8.240 nan 0.000 0.435 42 D N 0.669 121.162 120.400 0.155 0.000 2.149 42 D HA -0.088 4.552 4.640 0.000 0.000 0.198 42 D C 2.289 178.642 176.300 0.089 0.000 0.990 42 D CA 1.004 55.100 54.000 0.161 0.000 0.839 42 D CB -0.204 40.652 40.800 0.092 0.000 0.948 42 D HN 0.244 nan 8.370 nan 0.000 0.460 43 R N -0.570 119.956 120.500 0.043 0.000 2.120 43 R HA -0.084 4.256 4.340 0.000 0.000 0.234 43 R C 2.384 178.733 176.300 0.082 0.000 1.123 43 R CA 1.275 57.392 56.100 0.028 0.000 0.975 43 R CB -0.327 29.950 30.300 -0.038 0.000 0.866 43 R HN 0.251 nan 8.270 nan 0.000 0.446 44 c N -0.654 117.965 118.600 0.031 0.000 2.413 44 c HA -0.136 4.434 4.570 0.000 0.000 0.277 44 c C 2.781 176.880 174.090 0.015 0.000 1.265 44 c CA 0.388 56.715 56.329 -0.004 0.000 1.752 44 c CB -0.961 41.496 42.510 -0.087 0.000 1.998 44 c HN 0.662 nan 8.230 nan 0.000 0.489 45 c N -0.916 117.701 118.600 0.029 0.000 2.450 45 c HA -0.081 4.489 4.570 0.000 0.000 0.279 45 c C 2.533 176.686 174.090 0.104 0.000 1.335 45 c CA 0.767 57.125 56.329 0.048 0.000 1.749 45 c CB -1.560 40.988 42.510 0.064 0.000 1.963 45 c HN 0.721 nan 8.230 nan 0.000 0.501 46 Y N 1.596 121.896 120.300 -0.000 0.000 2.145 46 Y HA -0.171 4.379 4.550 0.000 0.000 0.286 46 Y C 2.348 178.237 175.900 -0.017 0.000 1.145 46 Y CA 1.771 59.867 58.100 -0.007 0.000 1.148 46 Y CB -0.543 37.913 38.460 -0.008 0.000 0.981 46 Y HN 0.090 nan 8.280 nan 0.000 0.507 47 V N 0.712 120.774 119.914 0.247 0.000 2.332 47 V HA -0.349 3.771 4.120 0.000 0.000 0.248 47 V C 2.492 178.576 176.094 -0.015 0.000 1.055 47 V CA 2.384 64.757 62.300 0.122 0.000 1.038 47 V CB -0.978 30.917 31.823 0.119 0.000 0.651 47 V HN 0.621 nan 8.190 nan 0.000 0.450 48 H N 0.637 119.616 119.070 -0.152 0.000 2.290 48 H HA -0.179 4.377 4.556 0.000 0.000 0.298 48 H C 2.413 177.479 175.328 -0.436 0.000 1.087 48 H CA 2.022 57.887 56.048 -0.305 0.000 1.291 48 H CB 0.166 29.725 29.762 -0.338 0.000 1.369 48 H HN 0.367 nan 8.280 nan 0.000 0.492 49 K N -0.153 120.026 120.400 -0.369 0.000 2.147 49 K HA -0.111 4.209 4.320 0.000 0.000 0.205 49 K C 2.485 178.921 176.600 -0.273 0.000 1.049 49 K CA 1.149 57.205 56.287 -0.384 0.000 0.936 49 K CB -0.016 32.350 32.500 -0.224 0.000 0.722 49 K HN 0.333 nan 8.250 nan 0.000 0.446 50 c N 0.178 118.605 118.600 -0.288 0.000 2.457 50 c HA -0.104 4.466 4.570 0.000 0.000 0.278 50 c C 2.993 177.018 174.090 -0.108 0.000 1.309 50 c CA 0.004 56.208 56.329 -0.209 0.000 1.735 50 c CB -0.847 41.530 42.510 -0.221 0.000 1.992 50 c HN 0.654 nan 8.230 nan 0.000 0.493 51 c N 0.097 118.627 118.600 -0.116 0.000 2.413 51 c HA -0.157 4.413 4.570 0.000 0.000 0.276 51 c C 2.633 176.755 174.090 0.053 0.000 1.248 51 c CA 1.098 57.402 56.329 -0.042 0.000 1.742 51 c CB -1.514 40.962 42.510 -0.056 0.000 2.017 51 c HN 0.651 nan 8.230 nan 0.000 0.481 52 Y N 1.713 121.892 120.300 -0.203 0.000 2.207 52 Y HA 0.067 4.617 4.550 0.000 0.000 0.287 52 Y C 1.965 177.795 175.900 -0.117 0.000 1.156 52 Y CA 1.268 59.260 58.100 -0.180 0.000 1.182 52 Y CB -1.417 36.905 38.460 -0.230 0.000 0.979 52 Y HN 0.541 nan 8.280 nan 0.000 0.521 58 L N 3.285 124.496 121.223 -0.021 0.000 2.455 58 L HA 0.360 4.700 4.340 0.000 0.000 0.272 58 L C 0.670 177.516 176.870 -0.039 0.000 1.174 58 L CA 0.323 55.138 54.840 -0.042 0.000 0.869 58 L CB 1.429 43.435 42.059 -0.087 0.000 1.130 58 L HN 0.477 nan 8.230 nan 0.000 0.474 59 T N -0.914 113.620 114.554 -0.033 0.000 2.893 59 T HA 0.572 4.923 4.350 0.000 0.000 0.324 59 T C 0.705 175.390 174.700 -0.025 0.000 1.082 59 T CA -0.070 62.014 62.100 -0.025 0.000 0.983 59 T CB 1.372 70.230 68.868 -0.018 0.000 1.005 59 T HN 0.960 nan 8.240 nan 0.000 0.475 60 G N 1.600 110.384 108.800 -0.027 0.000 2.179 60 G HA2 -0.200 3.760 3.960 0.000 0.000 0.220 60 G HA3 -0.200 3.760 3.960 0.000 0.000 0.220 60 G C 0.338 175.225 174.900 -0.022 0.000 0.990 60 G CA -0.004 45.083 45.100 -0.021 0.000 0.646 60 G HN 1.565 nan 8.290 nan 0.000 0.517 68 P HA -0.142 nan 4.420 nan 0.000 0.219 68 P C 0.537 177.773 177.300 -0.107 0.000 1.146 68 P CA 1.210 64.089 63.100 -0.367 0.000 0.808 68 P CB 0.320 31.338 31.700 -1.136 0.000 0.779 69 K N -0.345 120.021 120.400 -0.057 0.000 1.991 69 K HA -0.044 4.276 4.320 0.000 0.000 0.207 69 K C 2.438 179.058 176.600 0.033 0.000 1.045 69 K CA 1.858 58.159 56.287 0.024 0.000 0.937 69 K CB -0.369 32.146 32.500 0.024 0.000 0.720 69 K HN 0.004 nan 8.250 nan 0.000 0.438 70 K N 1.136 121.544 120.400 0.014 0.000 2.308 70 K HA 0.030 4.351 4.320 0.000 0.000 0.197 70 K C 0.177 176.791 176.600 0.023 0.000 1.049 70 K CA 0.715 57.013 56.287 0.019 0.000 0.991 70 K CB -0.197 nan 32.500 nan 0.000 0.836 70 K HN 0.075 nan 8.250 nan 0.000 0.500 71 D N 1.633 122.050 120.400 0.028 0.000 2.401 71 D HA 0.121 4.761 4.640 0.000 0.000 0.254 71 D C -0.062 176.282 176.300 0.073 0.000 1.192 71 D CA 0.097 54.129 54.000 0.052 0.000 0.885 71 D CB 0.709 41.547 40.800 0.064 0.000 1.147 71 D HN 0.272 nan 8.370 nan 0.000 0.478 72 R N 1.742 122.267 120.500 0.041 0.000 2.577 72 R HA 0.463 4.803 4.340 0.000 0.000 0.269 72 R C -0.397 175.946 176.300 0.072 0.000 1.084 72 R CA -0.562 55.527 56.100 -0.019 0.000 1.163 72 R CB 0.821 31.113 30.300 -0.013 0.000 1.100 72 R HN 0.495 nan 8.270 nan 0.000 0.547 73 Y N -3.203 117.178 120.300 0.136 0.000 2.670 73 Y HA 0.461 5.011 4.550 0.000 0.000 0.334 73 Y C -1.246 174.755 175.900 0.169 0.000 1.185 73 Y CA -1.356 56.818 58.100 0.124 0.000 1.053 73 Y CB 0.946 39.472 38.460 0.110 0.000 1.298 73 Y HN 0.328 nan 8.280 nan 0.000 0.459 74 S N 1.598 117.557 115.700 0.432 0.000 2.462 74 S HA 0.677 5.148 4.470 0.000 0.000 0.294 74 S C -1.442 173.423 174.600 0.441 0.000 1.144 74 S CA -0.667 57.714 58.200 0.303 0.000 1.088 74 S CB 0.438 63.736 63.200 0.163 0.000 1.009 74 S HN 0.780 nan 8.310 nan 0.000 0.484 75 Y N -0.697 119.748 120.300 0.241 0.000 2.597 75 Y HA 0.815 5.365 4.550 0.000 0.000 0.340 75 Y C -0.876 175.124 175.900 0.167 0.000 1.097 75 Y CA -0.982 57.244 58.100 0.210 0.000 1.037 75 Y CB 0.771 39.393 38.460 0.271 0.000 1.305 75 Y HN 0.438 nan 8.280 nan 0.000 0.463 76 S N 2.022 117.839 115.700 0.194 0.000 2.566 76 S HA 0.374 4.844 4.470 0.000 0.000 0.298 76 S C -2.072 172.731 174.600 0.339 0.000 1.083 76 S CA -0.727 57.528 58.200 0.090 0.000 0.978 76 S CB 1.489 64.749 63.200 0.099 0.000 1.073 76 S HN 0.812 nan 8.310 nan 0.000 0.491 77 W N 3.913 125.240 121.300 0.045 0.000 2.318 77 W HA 0.517 5.177 4.660 0.000 0.000 0.315 77 W C -1.137 175.413 176.519 0.052 0.000 1.033 77 W CA -0.573 56.839 57.345 0.112 0.000 1.275 77 W CB 0.580 30.102 29.460 0.104 0.000 1.250 77 W HN 0.558 nan 8.180 nan 0.000 0.421 78 K N 6.341 126.660 120.400 -0.135 0.000 2.426 78 K HA 0.121 4.442 4.320 0.000 0.000 0.254 78 K C -0.030 176.380 176.600 -0.316 0.000 0.936 78 K CA -0.312 55.882 56.287 -0.155 0.000 0.801 78 K CB 0.933 33.398 32.500 -0.058 0.000 1.139 78 K HN 0.534 nan 8.250 nan 0.000 0.424 79 D N 4.425 124.658 120.400 -0.278 0.000 2.686 79 D HA -0.177 4.463 4.640 0.000 0.000 0.235 79 D C -0.836 175.164 176.300 -0.501 0.000 1.160 79 D CA 1.144 54.971 54.000 -0.287 0.000 0.645 79 D CB -0.374 40.318 40.800 -0.180 0.000 1.039 79 D HN 0.842 nan 8.370 nan 0.000 0.423 80 K N -1.548 118.289 120.400 -0.939 0.000 3.077 80 K HA -0.207 4.113 4.320 0.000 0.000 0.264 80 K C -0.414 175.346 176.600 -1.399 0.000 1.008 80 K CA 1.099 56.464 56.287 -1.538 0.000 0.740 80 K CB -1.604 30.573 32.500 -0.539 0.000 1.273 80 K HN 0.278 nan 8.250 nan 0.000 0.477 81 T N 0.597 114.460 114.554 -1.151 0.000 2.921 81 T HA 0.476 4.826 4.350 0.000 0.000 0.297 81 T C 0.203 174.807 174.700 -0.161 0.000 1.013 81 T CA -0.739 61.067 62.100 -0.490 0.000 0.990 81 T CB 1.592 70.305 68.868 -0.259 0.000 1.023 81 T HN 0.125 nan 8.240 nan 0.000 0.447 82 I N 2.877 123.520 120.570 0.121 0.000 2.471 82 I HA 0.296 4.466 4.170 0.000 0.000 0.286 82 I C -0.352 175.872 176.117 0.178 0.000 1.079 82 I CA -0.253 61.233 61.300 0.311 0.000 1.398 82 I CB 0.755 38.871 38.000 0.195 0.000 1.403 82 I HN 0.250 nan 8.210 nan 0.000 0.530 83 V N 6.521 126.588 119.914 0.255 0.000 2.409 83 V HA 0.204 4.324 4.120 0.000 0.000 0.290 83 V C -0.127 176.098 176.094 0.218 0.000 1.017 83 V CA -0.727 61.670 62.300 0.163 0.000 0.841 83 V CB 1.331 33.222 31.823 0.114 0.000 1.003 83 V HN 0.823 nan 8.190 nan 0.000 0.426 84 c N 3.929 122.614 118.600 0.143 0.000 2.644 84 c HA 0.480 5.050 4.570 0.000 0.000 0.417 84 c C 1.759 175.923 174.090 0.123 0.000 1.304 84 c CA 0.710 57.123 56.329 0.140 0.000 2.035 84 c CB 0.395 42.915 42.510 0.017 0.000 2.673 84 c HN 1.096 nan 8.230 nan 0.000 0.602 85 G N 2.019 110.912 108.800 0.154 0.000 2.729 85 G HA2 0.070 4.030 3.960 0.000 0.000 0.211 85 G HA3 0.070 4.030 3.960 0.000 0.000 0.211 85 G C 0.428 175.376 174.900 0.080 0.000 1.182 85 G CA -0.026 45.141 45.100 0.113 0.000 0.851 85 G HN 0.838 nan 8.290 nan 0.000 0.607 86 E N 2.113 122.369 120.200 0.093 0.000 2.565 86 E HA -0.098 4.253 4.350 0.000 0.000 0.268 86 E C 0.105 176.728 176.600 0.039 0.000 1.000 86 E CA 0.251 56.691 56.400 0.067 0.000 0.964 86 E CB 0.271 30.016 29.700 0.076 0.000 0.955 86 E HN 0.356 nan 8.360 nan 0.000 0.459 87 N N 1.422 120.143 118.700 0.034 0.000 2.409 87 N HA -0.103 4.637 4.740 0.000 0.000 0.179 87 N C 0.789 176.310 175.510 0.018 0.000 1.032 87 N CA 0.183 53.246 53.050 0.022 0.000 0.898 87 N CB -0.281 38.219 38.487 0.021 0.000 0.971 87 N HN 0.531 nan 8.380 nan 0.000 0.441 91 c N 0.195 118.783 118.600 -0.020 0.000 2.466 91 c HA 0.093 4.663 4.570 0.000 0.000 0.278 91 c C 2.313 176.373 174.090 -0.050 0.000 1.288 91 c CA 0.557 56.866 56.329 -0.033 0.000 1.722 91 c CB -1.240 41.254 42.510 -0.027 0.000 2.017 91 c HN 0.238 nan 8.230 nan 0.000 0.488 92 L N 1.016 122.221 121.223 -0.029 0.000 2.083 92 L HA -0.114 4.226 4.340 0.000 0.000 0.209 92 L C 2.667 179.451 176.870 -0.144 0.000 1.083 92 L CA 1.727 56.546 54.840 -0.034 0.000 0.752 92 L CB -0.713 41.381 42.059 0.059 0.000 0.899 92 L HN 0.313 nan 8.230 nan 0.000 0.433 93 K N 0.888 121.233 120.400 -0.091 0.000 2.026 93 K HA -0.234 4.087 4.320 0.000 0.000 0.208 93 K C 1.927 178.445 176.600 -0.136 0.000 1.048 93 K CA 1.686 57.908 56.287 -0.107 0.000 0.929 93 K CB -0.213 32.260 32.500 -0.044 0.000 0.713 93 K HN 0.245 nan 8.250 nan 0.000 0.439 94 E N -0.400 119.742 120.200 -0.096 0.000 2.110 94 E HA -0.175 4.176 4.350 0.000 0.000 0.193 94 E C 1.862 178.407 176.600 -0.092 0.000 0.988 94 E CA 1.092 57.448 56.400 -0.073 0.000 0.804 94 E CB -0.155 29.518 29.700 -0.045 0.000 0.745 94 E HN 0.263 nan 8.360 nan 0.000 0.458 95 L N 0.874 122.011 121.223 -0.143 0.000 2.017 95 L HA -0.167 4.173 4.340 0.000 0.000 0.208 95 L C 2.490 179.211 176.870 -0.249 0.000 1.073 95 L CA 1.978 56.732 54.840 -0.142 0.000 0.745 95 L CB -1.172 40.789 42.059 -0.163 0.000 0.894 95 L HN 0.362 nan 8.230 nan 0.000 0.432 96 c N 0.191 118.405 118.600 -0.643 0.000 2.413 96 c HA -0.158 4.413 4.570 0.000 0.000 0.276 96 c C 2.715 176.641 174.090 -0.275 0.000 1.248 96 c CA 1.206 57.037 56.329 -0.830 0.000 1.742 96 c CB -0.965 41.021 42.510 -0.874 0.000 2.017 96 c HN 0.640 nan 8.230 nan 0.000 0.481 97 E N -0.217 119.882 120.200 -0.167 0.000 2.150 97 E HA -0.153 4.197 4.350 0.000 0.000 0.193 97 E C 2.288 178.881 176.600 -0.012 0.000 0.985 97 E CA 1.459 57.817 56.400 -0.070 0.000 0.814 97 E CB -0.686 28.985 29.700 -0.049 0.000 0.752 97 E HN 0.777 nan 8.360 nan 0.000 0.466 98 c N 1.374 119.995 118.600 0.035 0.000 2.429 98 c HA -0.126 4.445 4.570 0.000 0.000 0.277 98 c C 2.238 176.456 174.090 0.214 0.000 1.262 98 c CA 0.671 57.079 56.329 0.132 0.000 1.733 98 c CB -0.716 41.930 42.510 0.227 0.000 2.010 98 c HN 0.388 nan 8.230 nan 0.000 0.483 99 D N 0.452 120.977 120.400 0.208 0.000 2.149 99 D HA -0.109 4.531 4.640 0.000 0.000 0.201 99 D C 2.151 178.428 176.300 -0.039 0.000 0.972 99 D CA 1.002 55.095 54.000 0.155 0.000 0.835 99 D CB -0.477 40.453 40.800 0.218 0.000 0.966 99 D HN 0.560 nan 8.370 nan 0.000 0.476 100 K N 0.878 121.246 120.400 -0.053 0.000 2.057 100 K HA -0.083 4.238 4.320 0.000 0.000 0.207 100 K C 1.978 178.541 176.600 -0.061 0.000 1.049 100 K CA 1.336 57.576 56.287 -0.078 0.000 0.931 100 K CB -0.034 32.429 32.500 -0.061 0.000 0.714 100 K HN 0.009 nan 8.250 nan 0.000 0.440 101 A N 0.851 123.649 122.820 -0.037 0.000 1.933 101 A HA -0.107 4.213 4.320 0.000 0.000 0.218 101 A C 2.242 179.779 177.584 -0.078 0.000 1.175 101 A CA 1.564 53.580 52.037 -0.036 0.000 0.628 101 A CB -0.717 18.280 19.000 -0.006 0.000 0.814 101 A HN 0.256 nan 8.150 nan 0.000 0.444 102 V N -0.341 119.496 119.914 -0.128 0.000 2.453 102 V HA -0.090 4.030 4.120 0.000 0.000 0.247 102 V C 2.763 178.688 176.094 -0.281 0.000 1.048 102 V CA 2.051 64.197 62.300 -0.258 0.000 1.049 102 V CB -0.613 30.848 31.823 -0.603 0.000 0.672 102 V HN 0.586 nan 8.190 nan 0.000 0.457 103 A N -0.074 122.596 122.820 -0.249 0.000 1.902 103 A HA -0.157 4.163 4.320 0.000 0.000 0.217 103 A C 2.129 179.620 177.584 -0.155 0.000 1.181 103 A CA 2.130 54.029 52.037 -0.231 0.000 0.623 103 A CB -0.572 18.323 19.000 -0.175 0.000 0.818 103 A HN 0.577 nan 8.150 nan 0.000 0.443 104 I N -1.047 119.466 120.570 -0.096 0.000 2.179 104 I HA -0.296 3.874 4.170 0.000 0.000 0.242 104 I C 2.708 178.784 176.117 -0.067 0.000 1.088 104 I CA 1.315 62.586 61.300 -0.050 0.000 1.357 104 I CB -0.448 37.534 38.000 -0.029 0.000 1.051 104 I HN 0.547 nan 8.210 nan 0.000 0.409 105 c N 1.261 119.808 118.600 -0.088 0.000 2.413 105 c HA -0.156 4.414 4.570 0.000 0.000 0.276 105 c C 2.768 176.796 174.090 -0.104 0.000 1.248 105 c CA 0.892 57.172 56.329 -0.081 0.000 1.742 105 c CB -1.040 41.419 42.510 -0.084 0.000 2.017 105 c HN 0.390 nan 8.230 nan 0.000 0.481 106 L N 0.345 121.452 121.223 -0.194 0.000 2.046 106 L HA -0.122 4.218 4.340 0.000 0.000 0.208 106 L C 2.950 179.761 176.870 -0.099 0.000 1.077 106 L CA 1.892 56.582 54.840 -0.249 0.000 0.747 106 L CB -0.863 40.809 42.059 -0.645 0.000 0.896 106 L HN 0.392 nan 8.230 nan 0.000 0.432 107 R N 0.756 121.203 120.500 -0.089 0.000 2.083 107 R HA -0.205 4.135 4.340 0.000 0.000 0.237 107 R C 2.056 178.357 176.300 0.002 0.000 1.137 107 R CA 1.832 57.921 56.100 -0.019 0.000 0.951 107 R CB -0.157 30.140 30.300 -0.005 0.000 0.851 107 R HN 0.403 nan 8.270 nan 0.000 0.434 108 E N -0.178 120.016 120.200 -0.009 0.000 2.204 108 E HA -0.133 4.217 4.350 0.000 0.000 0.195 108 E C 0.824 177.433 176.600 0.015 0.000 0.990 108 E CA 0.848 57.249 56.400 0.002 0.000 0.821 108 E CB 0.011 29.707 29.700 -0.007 0.000 0.750 108 E HN 0.428 nan 8.360 nan 0.000 0.477 109 N N 0.284 118.997 118.700 0.021 0.000 2.238 109 N HA 0.084 4.824 4.740 0.000 0.000 0.222 109 N C 1.101 176.667 175.510 0.093 0.000 1.133 109 N CA 0.021 53.100 53.050 0.048 0.000 0.854 109 N CB 0.574 39.083 38.487 0.037 0.000 1.041 109 N HN 0.154 nan 8.380 nan 0.000 0.510 110 L N 0.324 121.599 121.223 0.087 0.000 2.353 110 L HA -0.041 4.299 4.340 0.000 0.000 0.220 110 L C 2.202 179.135 176.870 0.104 0.000 1.133 110 L CA 0.675 55.581 54.840 0.110 0.000 0.798 110 L CB -0.206 41.882 42.059 0.048 0.000 0.922 110 L HN 0.196 nan 8.230 nan 0.000 0.445 111 G N -1.169 107.677 108.800 0.077 0.000 2.443 111 G HA2 -0.233 3.727 3.960 0.000 0.000 0.219 111 G HA3 -0.233 3.727 3.960 0.000 0.000 0.219 111 G C 1.383 176.332 174.900 0.081 0.000 1.131 111 G CA 1.216 46.354 45.100 0.063 0.000 0.775 111 G HN 0.464 nan 8.290 nan 0.000 0.547 112 T N -3.807 110.811 114.554 0.107 0.000 3.084 112 T HA 0.242 4.593 4.350 0.000 0.000 0.270 112 T C 0.491 175.288 174.700 0.162 0.000 1.008 112 T CA -0.793 61.372 62.100 0.107 0.000 0.900 112 T CB -0.241 68.677 68.868 0.084 0.000 1.084 112 T HN 0.120 nan 8.240 nan 0.000 0.538 113 Y N 3.433 123.774 120.300 0.069 0.000 2.805 113 Y HA 0.123 4.673 4.550 0.000 0.000 0.331 113 Y C 0.386 176.364 175.900 0.130 0.000 1.241 113 Y CA -0.372 57.790 58.100 0.104 0.000 1.546 113 Y CB 0.045 38.510 38.460 0.009 0.000 1.248 113 Y HN 0.368 nan 8.280 nan 0.000 0.559 114 N N 4.939 123.592 118.700 -0.078 0.000 2.558 114 N HA 0.196 4.937 4.740 0.000 0.000 0.242 114 N C 0.876 176.254 175.510 -0.221 0.000 0.979 114 N CA 0.164 53.100 53.050 -0.190 0.000 0.931 114 N CB 0.682 38.812 38.487 -0.595 0.000 1.122 114 N HN 0.847 nan 8.380 nan 0.000 0.508 115 K N 2.287 122.737 120.400 0.083 0.000 2.228 115 K HA -0.237 4.083 4.320 0.000 0.000 0.205 115 K C 2.137 178.743 176.600 0.010 0.000 1.045 115 K CA 2.227 58.628 56.287 0.189 0.000 0.931 115 K CB -1.252 31.375 32.500 0.210 0.000 0.727 115 K HN 0.719 nan 8.250 nan 0.000 0.458 116 K N -0.224 120.105 120.400 -0.118 0.000 2.147 116 K HA -0.081 4.239 4.320 0.000 0.000 0.205 116 K C 2.061 178.632 176.600 -0.049 0.000 1.049 116 K CA 1.509 57.738 56.287 -0.096 0.000 0.936 116 K CB -0.810 31.585 32.500 -0.174 0.000 0.722 116 K HN 0.683 nan 8.250 nan 0.000 0.446 117 Y N 0.343 120.453 120.300 -0.317 0.000 2.561 117 Y HA 0.131 4.682 4.550 0.000 0.000 0.291 117 Y C 1.301 176.858 175.900 -0.572 0.000 1.141 117 Y CA -0.429 57.313 58.100 -0.596 0.000 1.303 117 Y CB -0.372 37.314 38.460 -1.290 0.000 1.015 117 Y HN 0.217 nan 8.280 nan 0.000 0.547 118 R N 0.473 120.862 120.500 -0.186 0.000 2.404 118 R HA -0.030 4.310 4.340 0.000 0.000 0.315 118 R C -0.842 175.375 176.300 -0.138 0.000 1.032 118 R CA 0.134 56.134 56.100 -0.166 0.000 0.992 118 R CB -0.418 29.863 30.300 -0.033 0.000 0.959 118 R HN 0.340 nan 8.270 nan 0.000 0.428 119 Y N -0.298 120.063 120.300 0.102 0.000 4.457 119 Y HA -0.277 4.273 4.550 0.000 0.000 0.240 119 Y C -0.065 175.888 175.900 0.089 0.000 1.133 119 Y CA 0.867 59.017 58.100 0.083 0.000 2.074 119 Y CB -2.940 35.558 38.460 0.063 0.000 1.625 119 Y HN 0.797 nan 8.280 nan 0.000 0.704 120 H N 0.940 120.035 119.070 0.040 0.000 2.972 120 H HA 0.306 4.862 4.556 0.000 0.000 0.343 120 H C -0.027 175.342 175.328 0.068 0.000 1.054 120 H CA -0.009 56.067 56.048 0.048 0.000 1.412 120 H CB 0.610 30.317 29.762 -0.091 0.000 1.385 120 H HN 0.240 nan 8.280 nan 0.000 0.600 121 L N 5.721 126.677 121.223 -0.447 0.000 2.363 121 L HA 0.096 4.436 4.340 0.000 0.000 0.286 121 L C 1.039 177.600 176.870 -0.516 0.000 1.106 121 L CA 0.408 54.998 54.840 -0.416 0.000 0.859 121 L CB -0.087 41.639 42.059 -0.555 0.000 1.223 121 L HN 0.776 nan 8.230 nan 0.000 0.446 122 K N 3.098 123.367 120.400 -0.219 0.000 2.281 122 K HA -0.087 4.233 4.320 0.000 0.000 0.203 122 K C -1.406 175.150 176.600 -0.073 0.000 1.046 122 K CA 0.547 56.794 56.287 -0.067 0.000 0.938 122 K CB -0.836 31.678 32.500 0.023 0.000 0.737 122 K HN 0.509 nan 8.250 nan 0.000 0.458 126 c N 2.835 121.580 118.600 0.242 0.000 2.657 126 c HA 0.505 5.076 4.570 0.000 0.000 0.420 126 c C 1.179 175.334 174.090 0.109 0.000 1.323 126 c CA 0.180 56.616 56.329 0.178 0.000 1.894 126 c CB -0.382 42.216 42.510 0.147 0.000 2.681 126 c HN 0.427 nan 8.230 nan 0.000 0.613 130 A N 1.572 124.446 122.820 0.091 0.000 2.295 130 A HA 0.727 5.047 4.320 0.000 0.000 0.318 130 A C -0.503 177.167 177.584 0.144 0.000 1.134 130 A CA -0.426 51.703 52.037 0.152 0.000 0.827 130 A CB 0.383 19.543 19.000 0.267 0.000 1.136 130 A HN 0.746 nan 8.150 nan 0.000 0.493 131 D N 0.984 121.482 120.400 0.164 0.000 2.339 131 D HA 0.160 4.800 4.640 0.000 0.000 0.245 131 D C -0.350 176.057 176.300 0.178 0.000 1.115 131 D CA 0.103 54.180 54.000 0.129 0.000 0.917 131 D CB 0.802 41.659 40.800 0.094 0.000 1.192 131 D HN 0.504 nan 8.370 nan 0.000 0.428 132 D N -0.138 120.323 120.400 0.102 0.000 2.377 132 D HA 0.062 4.702 4.640 0.000 0.000 0.245 132 D C 0.365 176.716 176.300 0.085 0.000 1.196 132 D CA -0.306 53.735 54.000 0.068 0.000 0.962 132 D CB 1.147 41.964 40.800 0.029 0.000 1.127 132 D HN 0.268 nan 8.370 nan 0.000 0.471 133 c N 0.000 118.603 118.600 0.006 0.000 2.653 133 c HA 0.000 4.570 4.570 0.000 0.000 0.325 133 c CA 0.000 56.324 56.329 -0.008 0.000 1.963 133 c CB 0.000 42.456 42.510 -0.091 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568