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 2rsp_1_B DATA FIRST_RESID 1 DATA SEQUENCE LAMTMEHKDR PLVRVILTNT GSHPVKQRSV YITALLDSGA DITIISEEDW DATA SEQUENCE PTDWPVMEXX XXXXXXXXXG IPMRKSRDMI ELGVINRDGS LERPLLLFPA DATA SEQUENCE VAMVRGSILG RDCLQGLGLR LTNL 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.874 176.870 0.007 0.000 1.165 1 L CA 0.000 54.845 54.840 0.008 0.000 0.813 1 L CB 0.000 42.065 42.059 0.010 0.000 0.961 2 A N 5.967 128.791 122.820 0.006 0.000 2.429 2 A HA 0.867 5.187 4.320 -0.000 0.000 0.289 2 A C -1.271 176.316 177.584 0.005 0.000 1.043 2 A CA -0.464 51.577 52.037 0.006 0.000 0.722 2 A CB 1.720 20.723 19.000 0.005 0.000 1.243 2 A HN 0.619 nan 8.150 nan 0.000 0.415 3 M N 1.908 121.511 119.600 0.006 0.000 2.326 3 M HA 0.368 4.848 4.480 -0.000 0.000 0.292 3 M C -0.494 175.810 176.300 0.006 0.000 1.081 3 M CA -0.428 54.875 55.300 0.005 0.000 0.919 3 M CB 2.419 35.022 32.600 0.004 0.000 1.634 3 M HN 0.604 nan 8.290 nan 0.000 0.451 4 T N 3.543 118.100 114.554 0.006 0.000 2.913 4 T HA 0.394 4.744 4.350 -0.000 0.000 0.297 4 T C 0.209 174.914 174.700 0.009 0.000 1.029 4 T CA -0.324 61.781 62.100 0.008 0.000 1.104 4 T CB 0.508 69.381 68.868 0.008 0.000 0.964 4 T HN 0.450 nan 8.240 nan 0.000 0.532 5 M N 3.469 123.077 119.600 0.014 0.000 2.146 5 M HA 0.331 4.811 4.480 -0.000 0.000 0.357 5 M C 0.181 176.495 176.300 0.024 0.000 1.261 5 M CA 0.119 55.430 55.300 0.017 0.000 1.106 5 M CB 0.493 33.105 32.600 0.021 0.000 1.612 5 M HN 0.610 nan 8.290 nan 0.000 0.470 6 E N 1.106 121.320 120.200 0.023 0.000 2.272 6 E HA 0.184 4.534 4.350 -0.000 0.000 0.269 6 E C 0.504 177.132 176.600 0.047 0.000 0.877 6 E CA -0.513 55.909 56.400 0.037 0.000 0.755 6 E CB 2.240 31.949 29.700 0.016 0.000 1.192 6 E HN 0.647 nan 8.360 nan 0.000 0.422 7 H N 4.437 123.508 119.070 0.002 0.000 2.387 7 H HA -0.164 4.392 4.556 0.000 0.000 0.299 7 H C 1.671 177.001 175.328 0.002 0.000 1.099 7 H CA 2.357 58.407 56.048 0.002 0.000 1.315 7 H CB 0.520 30.283 29.762 0.002 0.000 1.380 7 H HN 0.484 nan 8.280 nan 0.000 0.513 8 K N 0.095 120.368 120.400 -0.212 0.000 2.228 8 K HA -0.010 4.309 4.320 -0.000 0.000 0.202 8 K C -0.238 176.269 176.600 -0.154 0.000 1.051 8 K CA 0.843 56.996 56.287 -0.223 0.000 0.960 8 K CB 0.392 32.857 32.500 -0.059 0.000 0.743 8 K HN 0.067 nan 8.250 nan 0.000 0.458 9 D N 1.865 122.206 120.400 -0.098 0.000 2.233 9 D HA 0.189 4.829 4.640 -0.000 0.000 0.240 9 D C -0.615 175.647 176.300 -0.063 0.000 1.074 9 D CA -0.365 53.597 54.000 -0.064 0.000 0.838 9 D CB 1.429 42.208 40.800 -0.035 0.000 1.124 9 D HN 0.091 nan 8.370 nan 0.000 0.475 10 R N 2.318 122.785 120.500 -0.055 0.000 2.543 10 R HA 0.209 4.549 4.340 -0.000 0.000 0.277 10 R C -1.960 174.327 176.300 -0.022 0.000 1.074 10 R CA -1.269 54.808 56.100 -0.039 0.000 1.076 10 R CB 0.396 30.675 30.300 -0.034 0.000 0.993 10 R HN 0.199 nan 8.270 nan 0.000 0.459 11 P HA 0.073 nan 4.420 nan 0.000 0.256 11 P C -0.804 176.495 177.300 -0.001 0.000 1.688 11 P CA 0.279 63.376 63.100 -0.005 0.000 1.162 11 P CB 0.105 31.805 31.700 0.001 0.000 1.870 12 L N 3.363 124.584 121.223 -0.003 0.000 2.343 12 L HA 0.613 4.952 4.340 -0.000 0.000 0.275 12 L C 0.778 177.651 176.870 0.004 0.000 1.056 12 L CA -0.981 53.860 54.840 0.001 0.000 0.804 12 L CB 1.804 43.861 42.059 -0.002 0.000 1.203 12 L HN 0.127 nan 8.230 nan 0.000 0.440 13 V N -0.093 119.828 119.914 0.011 0.000 3.160 13 V HA 0.632 4.752 4.120 -0.000 0.000 0.310 13 V C -0.540 175.565 176.094 0.018 0.000 1.181 13 V CA -1.190 61.117 62.300 0.012 0.000 1.047 13 V CB 2.003 33.837 31.823 0.018 0.000 1.068 13 V HN 0.678 nan 8.190 nan 0.000 0.441 14 R N 0.347 120.856 120.500 0.015 0.000 2.500 14 R HA 0.878 5.218 4.340 -0.000 0.000 0.277 14 R C -1.312 175.025 176.300 0.063 0.000 1.026 14 R CA -0.562 55.554 56.100 0.026 0.000 1.058 14 R CB 1.921 32.210 30.300 -0.018 0.000 1.078 14 R HN 0.676 nan 8.270 nan 0.000 0.509 15 V N 3.133 123.112 119.914 0.108 0.000 2.888 15 V HA 0.372 4.492 4.120 -0.000 0.000 0.309 15 V C -0.637 175.578 176.094 0.203 0.000 1.114 15 V CA -0.853 61.525 62.300 0.130 0.000 0.940 15 V CB 2.231 34.115 31.823 0.101 0.000 1.021 15 V HN 0.662 nan 8.190 nan 0.000 0.426 16 I N 4.868 125.547 120.570 0.180 0.000 2.321 16 I HA 0.528 4.698 4.170 -0.000 0.000 0.291 16 I C -1.082 175.076 176.117 0.068 0.000 0.998 16 I CA -0.412 60.953 61.300 0.109 0.000 1.227 16 I CB 0.715 38.758 38.000 0.072 0.000 1.368 16 I HN 0.530 nan 8.210 nan 0.000 0.466 17 L N 7.152 128.416 121.223 0.068 0.000 2.307 17 L HA 0.511 4.851 4.340 -0.000 0.000 0.284 17 L C -0.388 176.589 176.870 0.179 0.000 1.023 17 L CA -0.469 54.470 54.840 0.164 0.000 0.810 17 L CB 1.754 43.970 42.059 0.263 0.000 1.231 17 L HN 0.518 nan 8.230 nan 0.000 0.423 18 T N 1.952 116.539 114.554 0.055 0.000 2.809 18 T HA 0.204 4.554 4.350 -0.000 0.000 0.284 18 T C -0.194 174.294 174.700 -0.353 0.000 0.992 18 T CA -0.568 61.483 62.100 -0.081 0.000 0.957 18 T CB 1.219 70.030 68.868 -0.095 0.000 0.942 18 T HN 0.411 nan 8.240 nan 0.000 0.439 19 N N 2.439 120.697 118.700 -0.736 0.000 2.442 19 N HA 0.036 4.776 4.740 -0.000 0.000 0.265 19 N C 0.859 176.051 175.510 -0.529 0.000 1.138 19 N CA 0.086 52.561 53.050 -0.958 0.000 0.956 19 N CB 1.106 38.563 38.487 -1.717 0.000 1.067 19 N HN 0.725 nan 8.380 nan 0.000 0.474 20 T N 0.213 114.533 114.554 -0.390 0.000 3.223 20 T HA 0.296 4.646 4.350 -0.000 0.000 0.259 20 T C 0.958 175.521 174.700 -0.229 0.000 1.015 20 T CA -0.676 61.265 62.100 -0.265 0.000 0.908 20 T CB -0.047 68.707 68.868 -0.191 0.000 1.054 20 T HN 0.339 nan 8.240 nan 0.000 0.567 21 G N 0.487 109.113 108.800 -0.289 0.000 2.621 21 G HA2 0.374 4.334 3.960 -0.000 0.000 0.271 21 G HA3 0.374 4.334 3.960 -0.000 0.000 0.271 21 G C 0.904 175.673 174.900 -0.219 0.000 1.236 21 G CA -0.108 44.870 45.100 -0.202 0.000 0.958 21 G HN 0.239 nan 8.290 nan 0.000 0.512 22 S N -1.208 114.430 115.700 -0.103 0.000 2.388 22 S HA -0.030 4.440 4.470 -0.000 0.000 0.223 22 S C 1.129 175.671 174.600 -0.096 0.000 1.034 22 S CA 0.879 59.035 58.200 -0.072 0.000 0.963 22 S CB -0.597 62.614 63.200 0.017 0.000 0.827 22 S HN 0.776 nan 8.310 nan 0.000 0.481 23 H N 1.548 120.590 119.070 -0.046 0.000 2.707 23 H HA 0.475 5.031 4.556 -0.000 0.000 0.359 23 H C -2.469 172.833 175.328 -0.043 0.000 1.113 23 H CA -1.836 54.192 56.048 -0.033 0.000 1.422 23 H CB -0.711 29.041 29.762 -0.016 0.000 1.443 23 H HN 0.098 nan 8.280 nan 0.000 0.591 24 P HA 0.073 nan 4.420 nan 0.000 0.269 24 P C -0.601 176.720 177.300 0.035 0.000 1.209 24 P CA -0.317 62.775 63.100 -0.014 0.000 0.776 24 P CB 0.943 32.662 31.700 0.031 0.000 0.876 25 V N -0.897 119.019 119.914 0.003 0.000 3.007 25 V HA 0.412 4.532 4.120 -0.000 0.000 0.311 25 V C 1.040 177.182 176.094 0.080 0.000 1.120 25 V CA -0.902 61.456 62.300 0.095 0.000 0.980 25 V CB 2.153 34.042 31.823 0.109 0.000 1.033 25 V HN 0.322 nan 8.190 nan 0.000 0.429 26 K N 0.470 120.921 120.400 0.086 0.000 2.097 26 K HA 0.024 4.344 4.320 -0.000 0.000 0.205 26 K C 0.535 177.156 176.600 0.036 0.000 1.050 26 K CA 1.503 57.815 56.287 0.040 0.000 0.938 26 K CB 0.022 32.532 32.500 0.018 0.000 0.718 26 K HN 0.731 nan 8.250 nan 0.000 0.442 27 Q N -0.106 119.741 119.800 0.078 0.000 2.269 27 Q HA 0.180 4.520 4.340 -0.000 0.000 0.263 27 Q C -0.273 175.845 176.000 0.197 0.000 0.983 27 Q CA -0.299 55.540 55.803 0.060 0.000 0.777 27 Q CB 1.498 30.222 28.738 -0.024 0.000 1.273 27 Q HN -0.015 nan 8.270 nan 0.000 0.440 28 R N 1.483 122.051 120.500 0.113 0.000 2.193 28 R HA 0.264 4.604 4.340 -0.000 0.000 0.213 28 R C -0.442 175.944 176.300 0.144 0.000 1.055 28 R CA 0.822 56.967 56.100 0.075 0.000 0.995 28 R CB 0.481 30.737 30.300 -0.073 0.000 0.893 28 R HN 0.520 nan 8.270 nan 0.000 0.459 29 S N -0.141 115.617 115.700 0.096 0.000 2.547 29 S HA 0.432 4.902 4.470 -0.000 0.000 0.281 29 S C -1.099 173.443 174.600 -0.097 0.000 1.118 29 S CA -0.795 57.423 58.200 0.031 0.000 0.947 29 S CB 2.279 65.413 63.200 -0.111 0.000 1.053 29 S HN 0.141 nan 8.310 nan 0.000 0.482 30 V N 0.324 120.159 119.914 -0.131 0.000 3.040 30 V HA 0.744 4.864 4.120 -0.000 0.000 0.312 30 V C -1.909 174.031 176.094 -0.256 0.000 1.115 30 V CA -0.958 61.200 62.300 -0.238 0.000 0.998 30 V CB 1.144 32.815 31.823 -0.254 0.000 1.042 30 V HN 0.761 nan 8.190 nan 0.000 0.433 31 Y N 3.241 123.527 120.300 -0.024 0.000 2.330 31 Y HA 0.818 5.368 4.550 -0.000 0.000 0.336 31 Y C 0.472 176.360 175.900 -0.020 0.000 1.036 31 Y CA -0.639 57.454 58.100 -0.011 0.000 1.125 31 Y CB 1.528 39.982 38.460 -0.010 0.000 1.194 31 Y HN 0.885 nan 8.280 nan 0.000 0.469 32 I N -1.059 119.609 120.570 0.165 0.000 3.466 32 I HA 0.895 5.065 4.170 -0.000 0.000 0.311 32 I C -0.731 175.431 176.117 0.076 0.000 1.155 32 I CA -1.185 60.168 61.300 0.088 0.000 0.959 32 I CB 2.519 40.558 38.000 0.064 0.000 1.332 32 I HN 0.487 nan 8.210 nan 0.000 0.483 33 T N -0.326 114.258 114.554 0.050 0.000 2.893 33 T HA 0.911 5.261 4.350 -0.000 0.000 0.291 33 T C -0.643 174.079 174.700 0.038 0.000 1.028 33 T CA -0.566 61.556 62.100 0.037 0.000 0.995 33 T CB 1.774 70.653 68.868 0.017 0.000 1.051 33 T HN 1.289 nan 8.240 nan 0.000 0.470 34 A N 1.717 124.557 122.820 0.034 0.000 2.594 34 A HA 0.749 5.069 4.320 -0.000 0.000 0.295 34 A C -1.436 176.163 177.584 0.024 0.000 1.071 34 A CA -0.931 51.127 52.037 0.034 0.000 0.685 34 A CB 1.590 20.619 19.000 0.048 0.000 1.285 34 A HN 1.044 nan 8.150 nan 0.000 0.405 35 L N 1.275 122.510 121.223 0.020 0.000 2.312 35 L HA 0.562 4.902 4.340 -0.000 0.000 0.281 35 L C -0.646 176.234 176.870 0.017 0.000 1.070 35 L CA -0.249 54.599 54.840 0.014 0.000 0.805 35 L CB 0.778 42.843 42.059 0.010 0.000 1.174 35 L HN 0.588 nan 8.230 nan 0.000 0.434 36 L N 5.070 126.302 121.223 0.015 0.000 2.363 36 L HA 0.254 4.594 4.340 -0.000 0.000 0.286 36 L C -0.512 176.366 176.870 0.014 0.000 1.106 36 L CA 0.029 54.878 54.840 0.016 0.000 0.859 36 L CB 0.095 42.163 42.059 0.014 0.000 1.223 36 L HN 0.585 nan 8.230 nan 0.000 0.446 37 D N 1.556 121.965 120.400 0.015 0.000 2.446 37 D HA 0.084 4.724 4.640 -0.000 0.000 0.251 37 D C 1.087 177.395 176.300 0.014 0.000 1.137 37 D CA -0.319 53.690 54.000 0.014 0.000 0.890 37 D CB 1.441 42.249 40.800 0.013 0.000 1.071 37 D HN 0.439 nan 8.370 nan 0.000 0.528 38 S N 1.386 117.094 115.700 0.014 0.000 2.500 38 S HA -0.051 4.419 4.470 -0.000 0.000 0.239 38 S C 1.806 176.413 174.600 0.012 0.000 0.989 38 S CA 0.847 59.056 58.200 0.013 0.000 0.951 38 S CB -0.019 63.189 63.200 0.013 0.000 0.759 38 S HN 0.393 nan 8.310 nan 0.000 0.523 39 G N 0.390 109.197 108.800 0.012 0.000 2.712 39 G HA2 0.491 4.451 3.960 -0.000 0.000 0.212 39 G HA3 0.491 4.451 3.960 -0.000 0.000 0.212 39 G C 0.325 175.231 174.900 0.010 0.000 1.142 39 G CA 0.205 45.312 45.100 0.011 0.000 0.789 39 G HN 0.818 nan 8.290 nan 0.000 0.535 40 A N 0.383 123.209 122.820 0.011 0.000 2.304 40 A HA 0.548 4.868 4.320 -0.000 0.000 0.323 40 A C 0.609 178.200 177.584 0.012 0.000 1.195 40 A CA -0.492 51.551 52.037 0.010 0.000 0.826 40 A CB 0.979 19.985 19.000 0.011 0.000 1.184 40 A HN 0.046 nan 8.150 nan 0.000 0.496 41 D N 0.924 121.330 120.400 0.010 0.000 2.183 41 D HA 0.019 4.658 4.640 -0.000 0.000 0.203 41 D C 0.748 177.058 176.300 0.016 0.000 0.969 41 D CA 1.716 55.723 54.000 0.012 0.000 0.842 41 D CB -0.063 40.742 40.800 0.009 0.000 0.957 41 D HN 0.714 nan 8.370 nan 0.000 0.484 42 I N -3.009 117.570 120.570 0.015 0.000 2.934 42 I HA 0.378 4.548 4.170 -0.000 0.000 0.306 42 I C -0.387 175.742 176.117 0.020 0.000 1.110 42 I CA -0.949 60.363 61.300 0.020 0.000 1.019 42 I CB 2.235 40.246 38.000 0.017 0.000 1.227 42 I HN -0.445 nan 8.210 nan 0.000 0.434 43 T N 4.726 119.297 114.554 0.028 0.000 2.832 43 T HA 0.568 4.918 4.350 -0.000 0.000 0.296 43 T C -0.167 174.545 174.700 0.020 0.000 0.968 43 T CA 0.212 62.332 62.100 0.032 0.000 1.107 43 T CB 0.167 69.064 68.868 0.049 0.000 0.916 43 T HN 0.352 nan 8.240 nan 0.000 0.517 44 I N 4.639 125.217 120.570 0.014 0.000 2.439 44 I HA 0.343 4.513 4.170 -0.000 0.000 0.285 44 I C -0.550 175.571 176.117 0.006 0.000 1.021 44 I CA -0.973 60.322 61.300 -0.009 0.000 1.091 44 I CB 1.615 39.606 38.000 -0.015 0.000 1.242 44 I HN 0.336 nan 8.210 nan 0.000 0.439 45 I N 4.719 125.287 120.570 -0.004 0.000 2.396 45 I HA 0.201 4.371 4.170 -0.000 0.000 0.292 45 I C 0.873 177.002 176.117 0.020 0.000 0.999 45 I CA -0.201 61.135 61.300 0.060 0.000 1.310 45 I CB 1.439 39.567 38.000 0.214 0.000 1.404 45 I HN 0.591 nan 8.210 nan 0.000 0.496 46 S N 4.393 120.124 115.700 0.051 0.000 2.592 46 S HA 0.201 4.671 4.470 -0.000 0.000 0.271 46 S C 0.938 175.577 174.600 0.065 0.000 1.326 46 S CA -0.548 57.672 58.200 0.032 0.000 1.024 46 S CB 1.332 64.549 63.200 0.029 0.000 0.921 46 S HN 0.603 nan 8.310 nan 0.000 0.527 47 E N 1.159 121.380 120.200 0.034 0.000 2.171 47 E HA -0.203 4.147 4.350 -0.000 0.000 0.197 47 E C 1.641 178.298 176.600 0.094 0.000 0.997 47 E CA 1.637 58.077 56.400 0.067 0.000 0.810 47 E CB -0.089 29.629 29.700 0.029 0.000 0.738 47 E HN 0.797 nan 8.360 nan 0.000 0.467 48 E N 0.192 120.427 120.200 0.057 0.000 2.285 48 E HA -0.110 4.240 4.350 -0.000 0.000 0.194 48 E C 1.158 177.778 176.600 0.033 0.000 0.997 48 E CA 0.501 56.923 56.400 0.038 0.000 0.845 48 E CB 0.163 29.875 29.700 0.021 0.000 0.782 48 E HN 0.203 nan 8.360 nan 0.000 0.491 49 D N -0.292 120.144 120.400 0.060 0.000 2.327 49 D HA -0.064 4.576 4.640 -0.000 0.000 0.205 49 D C 0.065 176.379 176.300 0.023 0.000 0.989 49 D CA 0.128 54.149 54.000 0.035 0.000 0.873 49 D CB 0.037 40.875 40.800 0.063 0.000 0.955 49 D HN 0.183 nan 8.370 nan 0.000 0.515 50 W N 3.143 124.357 121.300 -0.142 0.000 2.356 50 W HA 0.190 4.850 4.660 0.000 0.000 0.311 50 W C -2.402 173.924 176.519 -0.322 0.000 1.328 50 W CA -1.774 55.442 57.345 -0.215 0.000 1.251 50 W CB 0.629 30.038 29.460 -0.084 0.000 1.280 50 W HN -0.173 nan 8.180 nan 0.000 0.524 51 P HA -0.093 nan 4.420 nan 0.000 0.261 51 P C 1.134 178.080 177.300 -0.591 0.000 1.183 51 P CA 0.898 63.392 63.100 -1.010 0.000 0.761 51 P CB 0.671 31.247 31.700 -1.873 0.000 0.785 52 T N -1.091 113.333 114.554 -0.218 0.000 2.849 52 T HA -0.205 4.145 4.350 -0.000 0.000 0.270 52 T C 0.894 175.630 174.700 0.060 0.000 1.066 52 T CA 1.493 63.588 62.100 -0.007 0.000 1.130 52 T CB -0.589 68.286 68.868 0.011 0.000 0.864 52 T HN 0.450 nan 8.240 nan 0.000 0.481 53 D N -1.168 119.262 120.400 0.051 0.000 2.358 53 D HA 0.057 4.697 4.640 -0.000 0.000 0.224 53 D C -0.763 175.746 176.300 0.349 0.000 1.123 53 D CA -0.771 53.333 54.000 0.174 0.000 0.833 53 D CB -0.569 40.325 40.800 0.156 0.000 0.946 53 D HN 0.419 nan 8.370 nan 0.000 0.505 54 W N 3.044 124.323 121.300 -0.035 0.000 2.332 54 W HA 0.369 5.029 4.660 -0.000 0.000 0.306 54 W C -2.185 174.530 176.519 0.327 0.000 1.149 54 W CA -3.152 54.204 57.345 0.018 0.000 1.271 54 W CB 0.512 29.660 29.460 -0.521 0.000 1.243 54 W HN -0.107 nan 8.180 nan 0.000 0.459 55 P HA 0.207 nan 4.420 nan 0.000 0.274 55 P C -0.583 176.942 177.300 0.374 0.000 1.231 55 P CA 0.088 63.378 63.100 0.317 0.000 0.790 55 P CB 1.814 33.579 31.700 0.108 0.000 0.951 56 V N -0.147 119.912 119.914 0.242 0.000 2.914 56 V HA 0.654 4.774 4.120 -0.000 0.000 0.314 56 V C -0.011 176.126 176.094 0.072 0.000 1.084 56 V CA -1.144 61.233 62.300 0.129 0.000 0.963 56 V CB 1.841 33.676 31.823 0.020 0.000 1.025 56 V HN 0.411 nan 8.190 nan 0.000 0.432 57 M N 2.378 122.001 119.600 0.039 0.000 2.706 57 M HA 0.663 5.143 4.480 -0.000 0.000 0.304 57 M C -0.214 176.083 176.300 -0.005 0.000 1.217 57 M CA -0.659 54.651 55.300 0.017 0.000 0.922 57 M CB 1.900 34.502 32.600 0.004 0.000 1.637 57 M HN 0.898 nan 8.290 nan 0.000 0.492 71 I N 0.176 120.740 120.570 -0.010 0.000 2.447 71 I HA 0.412 4.582 4.170 -0.000 0.000 0.287 71 I C -2.617 173.490 176.117 -0.018 0.000 1.023 71 I CA -2.151 59.141 61.300 -0.013 0.000 1.083 71 I CB 2.327 40.319 38.000 -0.014 0.000 1.245 71 I HN 0.100 nan 8.210 nan 0.000 0.434 72 P HA 0.285 nan 4.420 nan 0.000 0.273 72 P C -0.730 176.550 177.300 -0.032 0.000 1.319 72 P CA -0.064 63.023 63.100 -0.022 0.000 0.885 72 P CB 0.245 31.935 31.700 -0.018 0.000 1.015 73 M N 1.220 120.797 119.600 -0.037 0.000 2.619 73 M HA 0.632 5.112 4.480 -0.000 0.000 0.297 73 M C -0.721 175.543 176.300 -0.061 0.000 1.229 73 M CA -0.993 54.274 55.300 -0.055 0.000 0.860 73 M CB 3.024 35.590 32.600 -0.057 0.000 1.741 73 M HN -0.040 nan 8.290 nan 0.000 0.462 74 R N 0.823 121.269 120.500 -0.090 0.000 2.828 74 R HA 0.660 5.000 4.340 -0.000 0.000 0.264 74 R C -1.016 175.216 176.300 -0.114 0.000 1.022 74 R CA -0.994 55.052 56.100 -0.090 0.000 1.021 74 R CB 2.560 32.806 30.300 -0.090 0.000 1.163 74 R HN 0.650 nan 8.270 nan 0.000 0.494 75 K N 0.285 120.639 120.400 -0.077 0.000 2.267 75 K HA 0.224 4.544 4.320 -0.000 0.000 0.246 75 K C -0.585 176.004 176.600 -0.018 0.000 0.954 75 K CA -0.373 55.885 56.287 -0.047 0.000 0.824 75 K CB 2.048 34.546 32.500 -0.004 0.000 1.167 75 K HN 0.458 nan 8.250 nan 0.000 0.431 76 S N 1.584 117.300 115.700 0.027 0.000 2.549 76 S HA 0.040 4.510 4.470 -0.000 0.000 0.283 76 S C 1.084 175.871 174.600 0.312 0.000 1.320 76 S CA 0.045 58.362 58.200 0.195 0.000 1.058 76 S CB 0.829 64.215 63.200 0.310 0.000 0.882 76 S HN 0.756 nan 8.310 nan 0.000 0.498 77 R N 2.637 123.320 120.500 0.304 0.000 2.100 77 R HA 0.036 4.376 4.340 -0.000 0.000 0.220 77 R C -0.294 176.226 176.300 0.367 0.000 1.091 77 R CA 0.822 57.079 56.100 0.262 0.000 0.986 77 R CB -0.011 30.392 30.300 0.172 0.000 0.888 77 R HN 0.658 nan 8.270 nan 0.000 0.444 78 D N 0.743 121.331 120.400 0.314 0.000 2.253 78 D HA 0.044 4.684 4.640 -0.000 0.000 0.249 78 D C -0.394 175.879 176.300 -0.045 0.000 1.049 78 D CA -0.272 53.831 54.000 0.173 0.000 0.929 78 D CB 1.265 42.068 40.800 0.005 0.000 1.176 78 D HN 0.109 nan 8.370 nan 0.000 0.437 79 M N 1.863 121.278 119.600 -0.309 0.000 2.217 79 M HA 0.141 4.621 4.480 -0.000 0.000 0.352 79 M C -0.989 175.064 176.300 -0.413 0.000 1.376 79 M CA -0.057 54.780 55.300 -0.772 0.000 1.107 79 M CB 0.284 32.475 32.600 -0.681 0.000 1.723 79 M HN 0.154 nan 8.290 nan 0.000 0.461 80 I N 4.228 124.588 120.570 -0.350 0.000 2.441 80 I HA 0.319 4.489 4.170 -0.000 0.000 0.295 80 I C -0.197 175.839 176.117 -0.135 0.000 0.994 80 I CA -0.414 60.780 61.300 -0.176 0.000 1.144 80 I CB 1.507 39.526 38.000 0.032 0.000 1.314 80 I HN 0.699 nan 8.210 nan 0.000 0.445 81 E N 6.023 126.158 120.200 -0.107 0.000 2.174 81 E HA 0.465 4.815 4.350 -0.000 0.000 0.282 81 E C -1.492 175.102 176.600 -0.009 0.000 0.992 81 E CA -0.528 55.833 56.400 -0.066 0.000 0.803 81 E CB 1.482 31.139 29.700 -0.072 0.000 1.090 81 E HN 0.535 nan 8.360 nan 0.000 0.396 82 L N 4.315 125.546 121.223 0.013 0.000 2.349 82 L HA 0.669 5.009 4.340 -0.000 0.000 0.278 82 L C -0.580 176.314 176.870 0.040 0.000 0.996 82 L CA -0.473 54.394 54.840 0.046 0.000 0.825 82 L CB 1.319 43.414 42.059 0.060 0.000 1.243 82 L HN 0.658 nan 8.230 nan 0.000 0.412 83 G N 4.633 113.464 108.800 0.052 0.000 2.487 83 G HA2 0.524 4.484 3.960 -0.000 0.000 0.314 83 G HA3 0.524 4.484 3.960 -0.000 0.000 0.314 83 G C -1.007 173.932 174.900 0.066 0.000 1.267 83 G CA -0.392 44.739 45.100 0.052 0.000 0.937 83 G HN 0.404 nan 8.290 nan 0.000 0.481 84 V N 3.546 123.491 119.914 0.052 0.000 2.530 84 V HA 0.324 4.444 4.120 -0.000 0.000 0.282 84 V C 0.204 176.326 176.094 0.045 0.000 1.048 84 V CA -0.080 62.249 62.300 0.049 0.000 0.997 84 V CB 1.076 32.921 31.823 0.037 0.000 0.987 84 V HN 0.557 nan 8.190 nan 0.000 0.477 85 I N 5.150 125.746 120.570 0.044 0.000 2.406 85 I HA 0.403 4.573 4.170 -0.000 0.000 0.290 85 I C 0.203 176.327 176.117 0.011 0.000 0.999 85 I CA -0.475 60.842 61.300 0.028 0.000 1.124 85 I CB 1.466 39.480 38.000 0.023 0.000 1.289 85 I HN 0.547 nan 8.210 nan 0.000 0.441 86 N N 4.595 123.298 118.700 0.005 0.000 2.408 86 N HA 0.251 4.991 4.740 -0.000 0.000 0.260 86 N C 1.035 176.539 175.510 -0.010 0.000 1.242 86 N CA -0.393 52.657 53.050 0.000 0.000 0.959 86 N CB 1.022 39.510 38.487 0.002 0.000 1.201 86 N HN 0.514 nan 8.380 nan 0.000 0.511 87 R N 0.354 120.848 120.500 -0.010 0.000 2.119 87 R HA -0.183 4.157 4.340 -0.000 0.000 0.246 87 R C 0.460 176.749 176.300 -0.018 0.000 1.146 87 R CA 1.931 58.022 56.100 -0.016 0.000 0.962 87 R CB -0.103 30.190 30.300 -0.012 0.000 0.863 87 R HN 0.643 nan 8.270 nan 0.000 0.442 88 D N -1.785 118.607 120.400 -0.014 0.000 2.319 88 D HA 0.072 4.712 4.640 -0.000 0.000 0.230 88 D C 0.933 177.223 176.300 -0.017 0.000 1.094 88 D CA 0.720 54.712 54.000 -0.015 0.000 0.856 88 D CB 0.332 41.126 40.800 -0.009 0.000 0.915 88 D HN 0.351 nan 8.370 nan 0.000 0.517 89 G N 0.151 108.938 108.800 -0.021 0.000 2.176 89 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.253 89 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.253 89 G C 0.384 175.279 174.900 -0.008 0.000 0.979 89 G CA 0.364 45.450 45.100 -0.023 0.000 0.641 89 G HN 0.811 nan 8.290 nan 0.000 0.530 90 S N 0.032 115.730 115.700 -0.003 0.000 2.580 90 S HA 0.738 5.208 4.470 -0.000 0.000 0.274 90 S C 0.033 174.640 174.600 0.011 0.000 1.329 90 S CA -0.697 57.506 58.200 0.005 0.000 1.036 90 S CB 2.248 65.451 63.200 0.004 0.000 0.919 90 S HN 0.542 nan 8.310 nan 0.000 0.515 91 L N 2.601 123.834 121.223 0.017 0.000 2.312 91 L HA 0.500 4.840 4.340 -0.000 0.000 0.281 91 L C 0.673 177.555 176.870 0.020 0.000 1.070 91 L CA 0.169 55.023 54.840 0.025 0.000 0.805 91 L CB 0.880 42.957 42.059 0.029 0.000 1.174 91 L HN 0.715 nan 8.230 nan 0.000 0.434 92 E N 2.049 122.262 120.200 0.022 0.000 2.292 92 E HA 0.300 4.650 4.350 -0.000 0.000 0.258 92 E C -0.358 176.253 176.600 0.019 0.000 1.115 92 E CA -0.828 55.583 56.400 0.019 0.000 0.929 92 E CB 0.755 30.467 29.700 0.020 0.000 1.161 92 E HN 0.441 nan 8.360 nan 0.000 0.453 93 R N 0.749 121.259 120.500 0.015 0.000 2.522 93 R HA 0.209 4.549 4.340 -0.000 0.000 0.284 93 R C -2.174 174.135 176.300 0.014 0.000 1.032 93 R CA -1.146 54.962 56.100 0.013 0.000 1.049 93 R CB -0.733 29.573 30.300 0.010 0.000 0.956 93 R HN 0.034 nan 8.270 nan 0.000 0.422 94 P HA 0.053 nan 4.420 nan 0.000 0.269 94 P C -0.675 176.628 177.300 0.005 0.000 1.209 94 P CA -0.068 63.037 63.100 0.009 0.000 0.776 94 P CB 0.648 32.348 31.700 0.001 0.000 0.876 95 L N 1.612 122.837 121.223 0.005 0.000 2.323 95 L HA 0.548 4.888 4.340 -0.000 0.000 0.265 95 L C -0.055 176.805 176.870 -0.016 0.000 1.012 95 L CA -1.117 53.724 54.840 0.002 0.000 0.820 95 L CB 1.472 43.539 42.059 0.014 0.000 1.334 95 L HN 0.162 nan 8.230 nan 0.000 0.427 96 L N 3.170 124.376 121.223 -0.027 0.000 2.346 96 L HA 0.729 5.069 4.340 -0.000 0.000 0.276 96 L C -0.544 176.284 176.870 -0.071 0.000 1.006 96 L CA -0.486 54.311 54.840 -0.072 0.000 0.817 96 L CB 1.819 43.829 42.059 -0.081 0.000 1.272 96 L HN 0.487 nan 8.230 nan 0.000 0.421 97 L N -1.071 120.071 121.223 -0.134 0.000 2.933 97 L HA 0.602 4.942 4.340 -0.000 0.000 0.271 97 L C -1.799 174.930 176.870 -0.236 0.000 1.071 97 L CA -0.822 53.975 54.840 -0.072 0.000 0.938 97 L CB 2.145 44.224 42.059 0.033 0.000 1.534 97 L HN 0.260 nan 8.230 nan 0.000 0.396 98 F N 2.010 121.989 119.950 0.049 0.000 2.307 98 F HA 0.541 5.068 4.527 -0.000 0.000 0.369 98 F C -2.141 173.681 175.800 0.038 0.000 1.076 98 F CA -1.653 56.380 58.000 0.055 0.000 1.149 98 F CB 0.781 39.801 39.000 0.034 0.000 1.410 98 F HN 0.233 nan 8.300 nan 0.000 0.481 99 P HA 0.280 nan 4.420 nan 0.000 0.274 99 P C -0.504 176.776 177.300 -0.034 0.000 1.246 99 P CA -0.370 62.769 63.100 0.066 0.000 0.795 99 P CB 1.033 32.783 31.700 0.083 0.000 1.006 100 A N 0.969 123.752 122.820 -0.061 0.000 2.286 100 A HA 0.557 4.877 4.320 -0.000 0.000 0.286 100 A C -0.494 176.959 177.584 -0.218 0.000 1.097 100 A CA -0.434 51.534 52.037 -0.115 0.000 0.821 100 A CB 0.364 19.325 19.000 -0.064 0.000 1.076 100 A HN 0.335 nan 8.150 nan 0.000 0.490 101 V N 0.379 120.123 119.914 -0.283 0.000 2.638 101 V HA 0.777 4.897 4.120 -0.000 0.000 0.306 101 V C 0.202 176.178 176.094 -0.196 0.000 1.052 101 V CA 0.185 62.269 62.300 -0.360 0.000 0.885 101 V CB 1.073 32.458 31.823 -0.731 0.000 0.999 101 V HN 1.525 nan 8.190 nan 0.000 0.424 102 A N 4.268 127.012 122.820 -0.125 0.000 2.602 102 A HA 0.788 5.108 4.320 -0.000 0.000 0.290 102 A C -0.844 176.713 177.584 -0.044 0.000 1.114 102 A CA -0.682 51.311 52.037 -0.074 0.000 0.683 102 A CB 1.868 20.837 19.000 -0.053 0.000 1.281 102 A HN 0.769 nan 8.150 nan 0.000 0.416 103 M N 2.599 122.182 119.600 -0.029 0.000 2.725 103 M HA 0.391 4.871 4.480 -0.000 0.000 0.322 103 M C -0.634 175.660 176.300 -0.009 0.000 1.393 103 M CA -0.170 55.122 55.300 -0.013 0.000 1.452 103 M CB -0.745 31.849 32.600 -0.009 0.000 1.242 103 M HN 0.721 nan 8.290 nan 0.000 0.487 104 V N 1.108 121.018 119.914 -0.006 0.000 3.126 104 V HA 0.549 4.669 4.120 -0.000 0.000 0.314 104 V C 0.896 176.992 176.094 0.003 0.000 1.138 104 V CA -0.936 61.363 62.300 -0.003 0.000 1.034 104 V CB 1.715 33.535 31.823 -0.004 0.000 1.075 104 V HN 0.744 nan 8.190 nan 0.000 0.442 105 R N 1.280 121.782 120.500 0.003 0.000 2.097 105 R HA 0.231 4.571 4.340 -0.000 0.000 0.236 105 R C 0.985 177.290 176.300 0.007 0.000 1.135 105 R CA 2.031 58.134 56.100 0.004 0.000 0.934 105 R CB -0.429 29.873 30.300 0.003 0.000 0.846 105 R HN 1.049 nan 8.270 nan 0.000 0.431 106 G N -1.975 106.831 108.800 0.010 0.000 2.684 106 G HA2 0.390 4.350 3.960 -0.000 0.000 0.290 106 G HA3 0.390 4.350 3.960 -0.000 0.000 0.290 106 G C -1.209 173.703 174.900 0.020 0.000 1.425 106 G CA -0.731 44.378 45.100 0.015 0.000 0.822 106 G HN 0.103 nan 8.290 nan 0.000 0.482 107 S N -0.969 114.749 115.700 0.030 0.000 2.579 107 S HA 0.485 4.955 4.470 -0.000 0.000 0.275 107 S C -0.181 174.438 174.600 0.031 0.000 1.345 107 S CA 0.158 58.382 58.200 0.038 0.000 1.031 107 S CB 0.747 63.984 63.200 0.061 0.000 0.892 107 S HN 0.410 nan 8.310 nan 0.000 0.529 108 I N 1.706 122.294 120.570 0.030 0.000 2.498 108 I HA 0.337 4.507 4.170 -0.000 0.000 0.290 108 I C -0.933 175.203 176.117 0.032 0.000 1.032 108 I CA -0.307 61.008 61.300 0.026 0.000 1.073 108 I CB 1.515 39.525 38.000 0.017 0.000 1.251 108 I HN 0.374 nan 8.210 nan 0.000 0.426 109 L N 5.891 127.132 121.223 0.031 0.000 2.262 109 L HA 0.569 4.909 4.340 -0.000 0.000 0.288 109 L C 0.759 177.645 176.870 0.027 0.000 1.035 109 L CA -0.356 54.504 54.840 0.034 0.000 0.820 109 L CB 0.819 42.900 42.059 0.037 0.000 1.204 109 L HN 0.720 nan 8.230 nan 0.000 0.424 110 G N 2.247 111.063 108.800 0.027 0.000 2.510 110 G HA2 0.256 4.216 3.960 -0.000 0.000 0.280 110 G HA3 0.256 4.216 3.960 -0.000 0.000 0.280 110 G C 0.753 175.666 174.900 0.023 0.000 1.386 110 G CA -0.527 44.587 45.100 0.022 0.000 1.047 110 G HN 0.640 nan 8.290 nan 0.000 0.527 111 R N -0.114 120.398 120.500 0.020 0.000 2.193 111 R HA -0.091 4.249 4.340 -0.000 0.000 0.229 111 R C 2.119 178.432 176.300 0.022 0.000 1.110 111 R CA 1.498 57.610 56.100 0.019 0.000 0.988 111 R CB -0.120 30.190 30.300 0.016 0.000 0.871 111 R HN 0.706 nan 8.270 nan 0.000 0.458 112 D N 0.321 120.736 120.400 0.026 0.000 2.097 112 D HA -0.190 4.450 4.640 -0.000 0.000 0.195 112 D C 1.933 178.251 176.300 0.030 0.000 0.989 112 D CA 1.076 55.094 54.000 0.030 0.000 0.827 112 D CB -0.954 39.868 40.800 0.038 0.000 0.966 112 D HN 0.190 nan 8.370 nan 0.000 0.456 113 C N 0.443 119.762 119.300 0.031 0.000 2.475 113 C HA 0.143 4.603 4.460 -0.000 0.000 0.279 113 C C 2.845 177.850 174.990 0.025 0.000 1.322 113 C CA -0.056 58.980 59.018 0.030 0.000 1.734 113 C CB -1.389 26.372 27.740 0.035 0.000 2.005 113 C HN 0.350 nan 8.230 nan 0.000 0.495 114 L N 0.683 121.920 121.223 0.023 0.000 2.083 114 L HA -0.186 4.153 4.340 -0.000 0.000 0.209 114 L C 2.814 179.695 176.870 0.018 0.000 1.083 114 L CA 2.082 56.934 54.840 0.020 0.000 0.752 114 L CB -1.152 40.918 42.059 0.018 0.000 0.899 114 L HN 0.535 nan 8.230 nan 0.000 0.433 115 Q N 0.343 120.154 119.800 0.018 0.000 2.123 115 Q HA -0.122 4.218 4.340 -0.000 0.000 0.199 115 Q C 2.204 178.214 176.000 0.017 0.000 0.966 115 Q CA 1.418 57.231 55.803 0.017 0.000 0.845 115 Q CB -0.133 28.616 28.738 0.017 0.000 0.907 115 Q HN 0.487 nan 8.270 nan 0.000 0.439 116 G N 0.987 109.799 108.800 0.020 0.000 2.450 116 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 116 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 116 G C 1.267 176.177 174.900 0.017 0.000 1.130 116 G CA 0.626 45.737 45.100 0.019 0.000 0.760 116 G HN 0.328 nan 8.290 nan 0.000 0.557 117 L N 0.048 121.281 121.223 0.017 0.000 2.492 117 L HA 0.242 4.582 4.340 -0.000 0.000 0.223 117 L C 2.041 178.919 176.870 0.014 0.000 1.132 117 L CA 0.462 55.312 54.840 0.016 0.000 0.850 117 L CB -0.021 42.048 42.059 0.017 0.000 0.966 117 L HN 0.370 nan 8.230 nan 0.000 0.454 118 G N 0.600 109.409 108.800 0.013 0.000 2.137 118 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.237 118 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.237 118 G C 0.145 175.052 174.900 0.011 0.000 1.002 118 G CA -0.195 44.912 45.100 0.012 0.000 0.702 118 G HN 0.207 nan 8.290 nan 0.000 0.515 119 L N -0.145 121.085 121.223 0.012 0.000 2.453 119 L HA 0.707 5.047 4.340 -0.000 0.000 0.261 119 L C 1.158 178.035 176.870 0.011 0.000 1.179 119 L CA -0.614 54.233 54.840 0.011 0.000 0.813 119 L CB 0.807 42.874 42.059 0.013 0.000 1.110 119 L HN 0.526 nan 8.230 nan 0.000 0.466 120 R N 1.796 122.302 120.500 0.010 0.000 2.808 120 R HA 0.696 5.036 4.340 -0.000 0.000 0.272 120 R C -1.710 174.596 176.300 0.009 0.000 0.995 120 R CA -0.981 55.125 56.100 0.009 0.000 0.917 120 R CB 1.393 31.698 30.300 0.008 0.000 1.217 120 R HN 0.449 nan 8.270 nan 0.000 0.471 121 L N 1.624 122.852 121.223 0.009 0.000 2.264 121 L HA 0.505 4.845 4.340 -0.000 0.000 0.289 121 L C -0.282 176.593 176.870 0.009 0.000 1.044 121 L CA -0.286 54.560 54.840 0.010 0.000 0.807 121 L CB 1.887 43.953 42.059 0.010 0.000 1.192 121 L HN 0.879 nan 8.230 nan 0.000 0.425 122 T N 0.745 115.304 114.554 0.009 0.000 2.840 122 T HA 0.316 4.666 4.350 -0.000 0.000 0.317 122 T C -0.469 174.236 174.700 0.007 0.000 1.401 122 T CA -0.719 61.385 62.100 0.008 0.000 1.028 122 T CB 1.228 70.100 68.868 0.007 0.000 1.317 122 T HN 0.664 nan 8.240 nan 0.000 0.495 123 N N 2.762 121.466 118.700 0.007 0.000 2.235 123 N HA 0.298 5.038 4.740 -0.000 0.000 0.231 123 N C -0.085 175.428 175.510 0.006 0.000 1.177 123 N CA -0.309 52.744 53.050 0.006 0.000 0.874 123 N CB -0.048 38.443 38.487 0.007 0.000 1.097 123 N HN 0.474 nan 8.380 nan 0.000 0.518 124 L N 0.000 121.226 121.223 0.005 0.000 2.949 124 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 124 L CA 0.000 54.843 54.840 0.005 0.000 0.813 124 L CB 0.000 42.062 42.059 0.005 0.000 0.961 124 L HN 0.000 nan 8.230 nan 0.000 0.502