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 2b9m_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYQSLSKR DATA SEQUENCE GGKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.273 177.300 -0.045 0.000 1.155 2 P CA 0.000 63.081 63.100 -0.032 0.000 0.800 2 P CB 0.000 31.686 31.700 -0.023 0.000 0.726 3 K N 1.750 122.113 120.400 -0.061 0.000 2.243 3 K HA 0.116 4.436 4.320 0.000 0.000 0.232 3 K C 0.393 176.935 176.600 -0.096 0.000 1.237 3 K CA -0.630 55.595 56.287 -0.103 0.000 1.161 3 K CB 0.103 32.528 32.500 -0.124 0.000 1.505 3 K HN 0.134 nan 8.250 nan 0.000 0.271 4 K N 1.543 121.911 120.400 -0.052 0.000 2.419 4 K HA -0.147 4.173 4.320 0.000 0.000 0.258 4 K C -0.688 175.950 176.600 0.063 0.000 1.089 4 K CA 0.473 56.763 56.287 0.004 0.000 1.180 4 K CB -0.019 32.499 32.500 0.031 0.000 0.778 4 K HN 0.114 nan 8.250 nan 0.000 0.492 5 V N 6.571 126.503 119.914 0.031 0.000 2.547 5 V HA 0.548 4.668 4.120 0.000 0.000 0.299 5 V C -0.148 175.934 176.094 -0.020 0.000 1.040 5 V CA -0.855 61.467 62.300 0.036 0.000 0.913 5 V CB 1.310 33.135 31.823 0.003 0.000 0.992 5 V HN 0.574 nan 8.190 nan 0.000 0.449 6 L N 2.826 124.011 121.223 -0.064 0.000 2.359 6 L HA 0.785 5.125 4.340 0.000 0.000 0.256 6 L C -0.172 176.627 176.870 -0.118 0.000 1.026 6 L CA -0.314 54.449 54.840 -0.129 0.000 0.828 6 L CB 2.562 44.468 42.059 -0.254 0.000 1.406 6 L HN 0.576 nan 8.230 nan 0.000 0.413 7 T N 0.076 114.569 114.554 -0.100 0.000 2.848 7 T HA 0.828 5.178 4.350 0.000 0.000 0.285 7 T C -0.123 174.533 174.700 -0.075 0.000 0.995 7 T CA -0.477 61.575 62.100 -0.079 0.000 0.970 7 T CB 1.799 70.636 68.868 -0.052 0.000 0.976 7 T HN 0.925 nan 8.240 nan 0.000 0.441 8 G N 0.990 109.744 108.800 -0.076 0.000 2.664 8 G HA2 0.693 4.653 3.960 0.000 0.000 0.303 8 G HA3 0.693 4.653 3.960 0.000 0.000 0.303 8 G C -0.990 173.871 174.900 -0.064 0.000 1.243 8 G CA -0.253 44.809 45.100 -0.065 0.000 0.826 8 G HN 0.931 nan 8.290 nan 0.000 0.498 9 V N -1.622 118.251 119.914 -0.070 0.000 2.850 9 V HA 0.806 4.926 4.120 0.000 0.000 0.315 9 V C 0.175 176.218 176.094 -0.085 0.000 1.064 9 V CA -1.063 61.198 62.300 -0.064 0.000 0.979 9 V CB 1.532 33.324 31.823 -0.051 0.000 1.039 9 V HN 0.633 nan 8.190 nan 0.000 0.452 10 V N 3.430 123.310 119.914 -0.055 0.000 2.470 10 V HA 0.199 4.319 4.120 0.000 0.000 0.276 10 V C 1.070 177.122 176.094 -0.070 0.000 1.040 10 V CA 0.566 62.836 62.300 -0.050 0.000 1.008 10 V CB 1.056 32.882 31.823 0.004 0.000 0.990 10 V HN 1.028 nan 8.190 nan 0.000 0.477 11 V N 1.699 121.536 119.914 -0.127 0.000 3.380 11 V HA 0.574 4.694 4.120 0.000 0.000 0.307 11 V C 0.302 176.392 176.094 -0.006 0.000 1.434 11 V CA 0.444 62.647 62.300 -0.162 0.000 1.075 11 V CB 0.185 31.607 31.823 -0.668 0.000 0.954 11 V HN 0.810 nan 8.190 nan 0.000 0.444 12 S N 0.987 116.689 115.700 0.003 0.000 2.680 12 S HA 0.367 4.837 4.470 0.000 0.000 0.284 12 S C -1.411 173.208 174.600 0.031 0.000 1.055 12 S CA 0.226 58.449 58.200 0.040 0.000 0.849 12 S CB 1.702 64.936 63.200 0.058 0.000 1.068 12 S HN 0.618 nan 8.310 nan 0.000 0.453 13 D N 1.645 122.069 120.400 0.039 0.000 2.562 13 D HA 0.189 4.829 4.640 0.000 0.000 0.246 13 D C 0.714 177.038 176.300 0.039 0.000 1.347 13 D CA -0.343 53.682 54.000 0.042 0.000 0.800 13 D CB -0.071 40.757 40.800 0.046 0.000 1.111 13 D HN 0.501 nan 8.370 nan 0.000 0.508 14 K N 0.019 120.441 120.400 0.037 0.000 2.362 14 K HA 0.009 4.329 4.320 0.000 0.000 0.202 14 K C 0.785 177.404 176.600 0.032 0.000 1.045 14 K CA 0.754 57.060 56.287 0.033 0.000 0.936 14 K CB -0.074 32.445 32.500 0.031 0.000 0.747 14 K HN 0.215 nan 8.250 nan 0.000 0.467 15 M N 1.226 120.848 119.600 0.037 0.000 2.216 15 M HA 0.064 4.544 4.480 0.000 0.000 0.356 15 M C -0.256 176.073 176.300 0.049 0.000 1.205 15 M CA -0.057 55.267 55.300 0.040 0.000 1.122 15 M CB 1.433 34.059 32.600 0.043 0.000 1.571 15 M HN -0.023 nan 8.290 nan 0.000 0.464 16 Q N 4.383 124.210 119.800 0.046 0.000 2.242 16 Q HA -0.044 4.296 4.340 0.000 0.000 0.284 16 Q C -0.102 175.947 176.000 0.080 0.000 1.130 16 Q CA 0.373 56.208 55.803 0.052 0.000 0.940 16 Q CB 0.262 29.025 28.738 0.042 0.000 1.146 16 Q HN 0.423 nan 8.270 nan 0.000 0.388 17 K N -0.007 120.446 120.400 0.089 0.000 3.088 17 K HA -0.161 4.159 4.320 0.000 0.000 0.273 17 K C -0.700 176.015 176.600 0.191 0.000 1.111 17 K CA 0.944 57.312 56.287 0.135 0.000 0.803 17 K CB -2.370 30.258 32.500 0.214 0.000 1.226 17 K HN 0.604 nan 8.250 nan 0.000 0.485 18 T N -0.084 114.546 114.554 0.126 0.000 2.916 18 T HA 0.596 4.946 4.350 0.000 0.000 0.298 18 T C -0.370 174.379 174.700 0.082 0.000 1.031 18 T CA -0.570 61.605 62.100 0.124 0.000 0.993 18 T CB 2.637 71.563 68.868 0.097 0.000 1.045 18 T HN 0.139 nan 8.240 nan 0.000 0.454 19 V N 0.190 120.149 119.914 0.075 0.000 2.482 19 V HA 0.657 4.777 4.120 0.000 0.000 0.295 19 V C 0.094 176.202 176.094 0.024 0.000 1.026 19 V CA -1.112 61.217 62.300 0.048 0.000 0.856 19 V CB 0.944 32.799 31.823 0.054 0.000 1.001 19 V HN 0.943 nan 8.190 nan 0.000 0.424 20 T N 2.626 117.183 114.554 0.005 0.000 2.870 20 T HA 0.598 4.948 4.350 0.000 0.000 0.300 20 T C -0.024 174.640 174.700 -0.059 0.000 0.989 20 T CA -0.385 61.700 62.100 -0.026 0.000 1.139 20 T CB 1.282 70.127 68.868 -0.037 0.000 0.920 20 T HN 0.780 nan 8.240 nan 0.000 0.537 21 V N 4.007 123.883 119.914 -0.063 0.000 2.588 21 V HA 0.372 4.492 4.120 0.000 0.000 0.304 21 V C -0.265 175.773 176.094 -0.094 0.000 1.042 21 V CA -1.159 61.091 62.300 -0.084 0.000 0.877 21 V CB 1.725 33.506 31.823 -0.071 0.000 0.996 21 V HN 0.865 nan 8.190 nan 0.000 0.425 22 L N 6.744 127.883 121.223 -0.140 0.000 2.315 22 L HA 0.594 4.934 4.340 0.000 0.000 0.283 22 L C -0.424 176.404 176.870 -0.069 0.000 1.089 22 L CA 0.592 55.360 54.840 -0.121 0.000 0.833 22 L CB 0.952 42.903 42.059 -0.180 0.000 1.170 22 L HN 0.450 nan 8.230 nan 0.000 0.442 23 V N 5.508 125.390 119.914 -0.053 0.000 2.680 23 V HA 0.541 4.661 4.120 0.000 0.000 0.309 23 V C -0.075 176.012 176.094 -0.010 0.000 1.052 23 V CA -0.688 61.585 62.300 -0.045 0.000 0.908 23 V CB 2.054 33.828 31.823 -0.083 0.000 1.001 23 V HN 0.832 nan 8.190 nan 0.000 0.431 24 E N 2.816 123.007 120.200 -0.015 0.000 2.281 24 E HA 0.623 4.973 4.350 0.000 0.000 0.262 24 E C -0.810 175.806 176.600 0.027 0.000 0.933 24 E CA -0.976 55.435 56.400 0.018 0.000 0.809 24 E CB 2.522 32.235 29.700 0.022 0.000 1.242 24 E HN 0.394 nan 8.360 nan 0.000 0.418 25 R N 2.089 122.632 120.500 0.072 0.000 2.625 25 R HA 0.160 4.500 4.340 0.000 0.000 0.286 25 R C -1.372 175.065 176.300 0.229 0.000 1.406 25 R CA -0.223 55.940 56.100 0.104 0.000 1.052 25 R CB 0.896 31.241 30.300 0.076 0.000 1.203 25 R HN 0.573 nan 8.270 nan 0.000 0.502 26 Q N 4.488 124.409 119.800 0.202 0.000 2.290 26 Q HA 0.482 4.822 4.340 0.000 0.000 0.259 26 Q C -0.968 175.231 176.000 0.331 0.000 0.941 26 Q CA -0.503 55.430 55.803 0.217 0.000 0.912 26 Q CB 1.694 30.494 28.738 0.104 0.000 1.244 26 Q HN 0.550 nan 8.270 nan 0.000 0.441 27 F N -0.054 119.904 119.950 0.014 0.000 2.770 27 F HA 0.667 5.194 4.527 0.000 0.000 0.313 27 F C -3.147 172.668 175.800 0.025 0.000 1.154 27 F CA -2.472 55.536 58.000 0.013 0.000 0.923 27 F CB 1.028 40.029 39.000 0.003 0.000 1.301 27 F HN 0.251 nan 8.300 nan 0.000 0.449 28 P HA 0.135 nan 4.420 nan 0.000 0.284 28 P C -0.949 176.207 177.300 -0.240 0.000 1.258 28 P CA -0.009 62.992 63.100 -0.166 0.000 0.824 28 P CB 0.912 32.616 31.700 0.007 0.000 1.038 29 H N 4.023 122.945 119.070 -0.248 0.000 3.070 29 H HA 0.021 4.577 4.556 0.000 0.000 0.313 29 H C -1.524 173.772 175.328 -0.054 0.000 0.997 29 H CA -0.663 55.295 56.048 -0.151 0.000 1.438 29 H CB 0.318 30.035 29.762 -0.075 0.000 1.455 29 H HN 0.191 nan 8.280 nan 0.000 0.575 30 P HA 0.059 nan 4.420 nan 0.000 0.228 30 P C 0.278 177.645 177.300 0.112 0.000 1.764 30 P CA 0.211 63.367 63.100 0.094 0.000 0.929 30 P CB 0.093 31.832 31.700 0.066 0.000 1.675 31 L N -2.237 119.113 121.223 0.211 0.000 2.726 31 L HA 0.271 4.611 4.340 0.000 0.000 0.287 31 L C 0.760 177.521 176.870 -0.181 0.000 1.047 31 L CA 0.741 55.553 54.840 -0.046 0.000 1.304 31 L CB 0.209 42.150 42.059 -0.196 0.000 2.440 31 L HN -0.158 nan 8.230 nan 0.000 0.569 32 Y N -0.669 119.543 120.300 -0.147 0.000 2.682 32 Y HA 0.488 5.038 4.550 0.000 0.000 0.251 32 Y C 1.654 177.498 175.900 -0.093 0.000 1.172 32 Y CA -0.187 57.779 58.100 -0.223 0.000 1.186 32 Y CB 0.751 38.938 38.460 -0.455 0.000 1.216 32 Y HN 0.246 nan 8.280 nan 0.000 0.540 33 G N 1.940 110.813 108.800 0.123 0.000 3.181 33 G HA2 -0.501 3.459 3.960 0.000 0.000 0.322 33 G HA3 -0.501 3.459 3.960 0.000 0.000 0.322 33 G C 0.243 175.187 174.900 0.073 0.000 1.246 33 G CA 0.500 45.650 45.100 0.084 0.000 0.989 33 G HN 0.426 nan 8.290 nan 0.000 0.607 34 K N -0.245 120.181 120.400 0.043 0.000 4.456 34 K HA 0.007 4.327 4.320 0.000 0.000 0.525 34 K C 0.100 176.690 176.600 -0.016 0.000 1.365 34 K CA 0.824 57.123 56.287 0.019 0.000 1.087 34 K CB -0.669 31.847 32.500 0.028 0.000 1.880 34 K HN 1.286 nan 8.250 nan 0.000 0.270 35 V N 7.019 126.913 119.914 -0.033 0.000 2.439 35 V HA 0.163 4.283 4.120 0.000 0.000 0.271 35 V C 0.853 176.892 176.094 -0.092 0.000 1.040 35 V CA -0.079 62.178 62.300 -0.072 0.000 1.002 35 V CB -0.223 31.584 31.823 -0.027 0.000 1.000 35 V HN 0.595 nan 8.190 nan 0.000 0.477 36 I N 2.292 122.742 120.570 -0.200 0.000 2.525 36 I HA 0.595 4.765 4.170 0.000 0.000 0.301 36 I C -0.335 175.730 176.117 -0.085 0.000 0.992 36 I CA -0.877 60.331 61.300 -0.152 0.000 1.162 36 I CB 1.601 39.491 38.000 -0.182 0.000 1.332 36 I HN 0.562 nan 8.210 nan 0.000 0.458 37 K N 5.290 125.689 120.400 -0.001 0.000 2.316 37 K HA 0.411 4.731 4.320 0.000 0.000 0.267 37 K C -0.711 175.940 176.600 0.084 0.000 1.025 37 K CA -0.587 55.733 56.287 0.055 0.000 0.896 37 K CB 1.197 33.723 32.500 0.043 0.000 1.124 37 K HN 0.702 nan 8.250 nan 0.000 0.451 38 R N 1.363 121.945 120.500 0.138 0.000 2.573 38 R HA 0.280 4.620 4.340 0.000 0.000 0.272 38 R C -0.961 175.400 176.300 0.102 0.000 1.009 38 R CA -0.247 55.936 56.100 0.139 0.000 1.059 38 R CB 1.702 32.124 30.300 0.204 0.000 1.112 38 R HN 0.529 nan 8.270 nan 0.000 0.517 39 S N 1.570 117.323 115.700 0.089 0.000 2.482 39 S HA 0.563 5.033 4.470 0.000 0.000 0.303 39 S C -1.176 173.456 174.600 0.054 0.000 1.091 39 S CA -0.702 57.537 58.200 0.066 0.000 1.057 39 S CB 0.628 63.875 63.200 0.077 0.000 1.031 39 S HN 0.483 nan 8.310 nan 0.000 0.485 40 K N 2.387 122.814 120.400 0.045 0.000 2.477 40 K HA 0.418 4.738 4.320 0.000 0.000 0.255 40 K C -1.339 175.271 176.600 0.017 0.000 0.952 40 K CA -0.852 55.459 56.287 0.040 0.000 0.826 40 K CB 2.301 34.900 32.500 0.164 0.000 1.331 40 K HN 0.577 nan 8.250 nan 0.000 0.437 41 K N 2.021 122.387 120.400 -0.058 0.000 2.292 41 K HA 0.398 4.718 4.320 0.000 0.000 0.257 41 K C -1.664 174.796 176.600 -0.234 0.000 0.940 41 K CA -0.576 55.657 56.287 -0.090 0.000 0.811 41 K CB 0.981 33.415 32.500 -0.109 0.000 1.120 41 K HN 0.425 nan 8.250 nan 0.000 0.428 42 Y N 2.910 123.100 120.300 -0.184 0.000 2.373 42 Y HA 0.329 4.879 4.550 0.000 0.000 0.336 42 Y C -0.445 175.362 175.900 -0.154 0.000 0.979 42 Y CA -0.687 57.272 58.100 -0.236 0.000 1.080 42 Y CB 1.511 39.704 38.460 -0.445 0.000 1.190 42 Y HN 0.365 nan 8.280 nan 0.000 0.446 43 L N 3.602 124.832 121.223 0.012 0.000 2.326 43 L HA 0.808 5.148 4.340 0.000 0.000 0.278 43 L C 0.048 176.993 176.870 0.124 0.000 1.092 43 L CA -0.255 54.613 54.840 0.047 0.000 0.810 43 L CB 0.946 43.023 42.059 0.029 0.000 1.153 43 L HN 0.804 nan 8.230 nan 0.000 0.439 44 A N 1.664 124.554 122.820 0.117 0.000 2.564 44 A HA 0.585 4.905 4.320 0.000 0.000 0.288 44 A C -1.723 175.966 177.584 0.175 0.000 1.164 44 A CA -0.548 51.588 52.037 0.164 0.000 0.712 44 A CB 1.369 20.447 19.000 0.129 0.000 1.303 44 A HN 0.707 nan 8.150 nan 0.000 0.418 45 H N 0.390 119.502 119.070 0.071 0.000 2.467 45 H HA 0.610 5.166 4.556 0.000 0.000 0.326 45 H C -1.566 173.809 175.328 0.079 0.000 1.094 45 H CA -0.276 55.810 56.048 0.064 0.000 1.253 45 H CB 1.277 31.072 29.762 0.055 0.000 1.439 45 H HN 0.478 nan 8.280 nan 0.000 0.479 46 D N 5.688 125.911 120.400 -0.295 0.000 2.454 46 D HA 0.253 4.893 4.640 0.000 0.000 0.247 46 D C -2.124 173.888 176.300 -0.480 0.000 1.129 46 D CA -2.461 51.383 54.000 -0.259 0.000 0.877 46 D CB 1.816 42.658 40.800 0.070 0.000 1.082 46 D HN 0.378 nan 8.370 nan 0.000 0.537 47 P HA 0.007 nan 4.420 nan 0.000 0.239 47 P C -0.537 176.718 177.300 -0.075 0.000 1.184 47 P CA 0.655 63.576 63.100 -0.299 0.000 0.760 47 P CB 0.228 31.857 31.700 -0.120 0.000 0.884 48 E N -2.842 117.310 120.200 -0.080 0.000 3.042 48 E HA 0.084 4.434 4.350 0.000 0.000 0.144 48 E C -0.092 176.477 176.600 -0.051 0.000 0.893 48 E CA -0.398 55.975 56.400 -0.045 0.000 1.422 48 E CB -1.445 28.227 29.700 -0.047 0.000 0.997 48 E HN -0.190 nan 8.360 nan 0.000 0.420 49 E N 0.823 121.001 120.200 -0.035 0.000 2.403 49 E HA -0.331 4.019 4.350 0.000 0.000 0.241 49 E C 0.927 177.493 176.600 -0.055 0.000 1.201 49 E CA 1.036 57.428 56.400 -0.014 0.000 0.721 49 E CB -0.550 29.152 29.700 0.002 0.000 1.245 49 E HN 0.496 nan 8.360 nan 0.000 0.392 50 K N -0.230 120.081 120.400 -0.147 0.000 2.057 50 K HA -0.113 4.207 4.320 0.000 0.000 0.206 50 K C 0.420 176.836 176.600 -0.306 0.000 1.050 50 K CA 0.951 57.056 56.287 -0.304 0.000 0.935 50 K CB 0.042 32.213 32.500 -0.548 0.000 0.715 50 K HN 0.141 nan 8.250 nan 0.000 0.439 51 Y N 2.891 123.177 120.300 -0.025 0.000 2.573 51 Y HA 0.111 4.661 4.550 0.000 0.000 0.346 51 Y C 0.361 176.253 175.900 -0.013 0.000 1.198 51 Y CA -0.235 57.853 58.100 -0.019 0.000 1.627 51 Y CB 0.112 38.559 38.460 -0.021 0.000 1.457 51 Y HN -0.098 nan 8.280 nan 0.000 0.483 52 K N 1.267 121.712 120.400 0.075 0.000 2.136 52 K HA 0.178 4.498 4.320 0.000 0.000 0.237 52 K C -0.224 176.411 176.600 0.059 0.000 1.048 52 K CA -0.936 55.382 56.287 0.052 0.000 0.880 52 K CB 0.428 32.940 32.500 0.021 0.000 1.105 52 K HN 0.387 nan 8.250 nan 0.000 0.507 53 L N 1.189 122.437 121.223 0.043 0.000 2.653 53 L HA -0.137 4.203 4.340 0.000 0.000 0.288 53 L C 1.178 178.069 176.870 0.035 0.000 1.243 53 L CA 2.310 57.173 54.840 0.038 0.000 0.906 53 L CB -0.153 41.929 42.059 0.038 0.000 1.154 53 L HN 0.924 nan 8.230 nan 0.000 0.498 54 G N 2.134 110.950 108.800 0.026 0.000 2.345 54 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 54 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 54 G C 0.160 175.071 174.900 0.018 0.000 1.058 54 G CA -0.024 45.089 45.100 0.021 0.000 0.632 54 G HN 0.647 nan 8.290 nan 0.000 0.508 55 D N 1.108 121.531 120.400 0.038 0.000 2.658 55 D HA 0.272 4.912 4.640 0.000 0.000 0.230 55 D C 0.794 177.103 176.300 0.014 0.000 1.118 55 D CA 0.561 54.591 54.000 0.050 0.000 0.848 55 D CB 1.145 42.017 40.800 0.120 0.000 1.160 55 D HN 0.333 nan 8.370 nan 0.000 0.497 56 V N 4.249 124.170 119.914 0.011 0.000 2.313 56 V HA 0.179 4.299 4.120 0.000 0.000 0.252 56 V C 0.743 176.825 176.094 -0.021 0.000 1.112 56 V CA -0.339 61.955 62.300 -0.011 0.000 0.984 56 V CB 0.225 32.045 31.823 -0.005 0.000 1.157 56 V HN 0.364 nan 8.190 nan 0.000 0.493 57 V N 2.007 121.884 119.914 -0.061 0.000 3.182 57 V HA 0.743 4.863 4.120 0.000 0.000 0.311 57 V C -0.392 175.634 176.094 -0.112 0.000 1.221 57 V CA -1.044 61.193 62.300 -0.106 0.000 1.060 57 V CB 2.226 33.901 31.823 -0.247 0.000 1.164 57 V HN 0.622 nan 8.190 nan 0.000 0.466 58 E N 0.040 120.164 120.200 -0.127 0.000 2.221 58 E HA 0.710 5.061 4.350 0.000 0.000 0.268 58 E C -1.599 174.948 176.600 -0.088 0.000 0.933 58 E CA -0.732 55.614 56.400 -0.091 0.000 0.809 58 E CB 2.677 32.342 29.700 -0.058 0.000 1.190 58 E HN 0.609 nan 8.360 nan 0.000 0.406 59 I N 2.493 123.043 120.570 -0.034 0.000 2.478 59 I HA 0.303 4.473 4.170 0.000 0.000 0.287 59 I C -1.448 174.801 176.117 0.219 0.000 1.042 59 I CA -0.514 60.824 61.300 0.064 0.000 1.067 59 I CB 1.465 39.456 38.000 -0.016 0.000 1.233 59 I HN 0.450 nan 8.210 nan 0.000 0.431 60 I N 7.471 128.155 120.570 0.189 0.000 2.382 60 I HA 0.366 4.536 4.170 0.000 0.000 0.286 60 I C -0.045 175.841 176.117 -0.386 0.000 1.002 60 I CA -0.429 60.862 61.300 -0.016 0.000 1.135 60 I CB 1.317 39.291 38.000 -0.045 0.000 1.288 60 I HN 0.714 nan 8.210 nan 0.000 0.448 61 E N 6.031 125.742 120.200 -0.816 0.000 2.452 61 E HA 0.159 4.509 4.350 0.000 0.000 0.261 61 E C -1.060 175.225 176.600 -0.525 0.000 0.987 61 E CA 0.417 56.108 56.400 -1.182 0.000 0.926 61 E CB 0.730 29.971 29.700 -0.766 0.000 0.934 61 E HN 0.773 nan 8.360 nan 0.000 0.452 62 S N 2.955 118.403 115.700 -0.421 0.000 3.407 62 S HA 0.232 4.702 4.470 0.000 0.000 0.315 62 S C -0.954 173.563 174.600 -0.138 0.000 1.211 62 S CA -0.873 57.203 58.200 -0.207 0.000 1.148 62 S CB 0.375 63.490 63.200 -0.142 0.000 1.511 62 S HN 0.635 nan 8.310 nan 0.000 0.604 63 R N 2.442 122.892 120.500 -0.084 0.000 2.421 63 R HA 0.235 4.575 4.340 0.000 0.000 0.305 63 R C -2.672 173.603 176.300 -0.042 0.000 1.039 63 R CA -1.156 54.912 56.100 -0.054 0.000 1.003 63 R CB -0.239 30.038 30.300 -0.039 0.000 0.959 63 R HN 0.203 nan 8.270 nan 0.000 0.427 64 P HA -0.037 nan 4.420 nan 0.000 0.264 64 P C -0.857 176.434 177.300 -0.014 0.000 1.183 64 P CA 0.528 63.623 63.100 -0.008 0.000 0.763 64 P CB 0.272 31.969 31.700 -0.004 0.000 0.807 65 I N -0.625 119.941 120.570 -0.007 0.000 2.563 65 I HA 0.459 4.629 4.170 0.000 0.000 0.281 65 I C -0.244 175.862 176.117 -0.019 0.000 1.110 65 I CA -0.756 60.526 61.300 -0.030 0.000 1.073 65 I CB 1.449 39.408 38.000 -0.068 0.000 1.215 65 I HN 0.501 nan 8.210 nan 0.000 0.460 66 S N 3.549 119.237 115.700 -0.019 0.000 3.678 66 S HA -0.238 4.232 4.470 0.000 0.000 0.657 66 S C -0.217 174.384 174.600 0.002 0.000 2.117 66 S CA 0.616 58.811 58.200 -0.009 0.000 2.262 66 S CB -0.485 62.709 63.200 -0.010 0.000 0.326 66 S HN 1.135 nan 8.310 nan 0.000 1.652 67 K N 1.396 121.797 120.400 0.001 0.000 2.267 67 K HA 0.679 4.999 4.320 0.000 0.000 0.282 67 K C 0.721 177.322 176.600 0.003 0.000 1.078 67 K CA -0.188 56.101 56.287 0.003 0.000 0.903 67 K CB 0.905 33.404 32.500 -0.002 0.000 1.111 67 K HN 0.986 nan 8.250 nan 0.000 0.475 68 R N 1.771 122.277 120.500 0.010 0.000 2.178 68 R HA -0.124 4.216 4.340 0.000 0.000 0.329 68 R C -0.671 175.650 176.300 0.036 0.000 0.298 68 R CA 0.746 56.847 56.100 0.001 0.000 1.449 68 R CB -0.861 29.426 30.300 -0.021 0.000 1.691 68 R HN 0.667 nan 8.270 nan 0.000 0.243 69 K N 1.853 122.287 120.400 0.057 0.000 2.229 69 K HA 0.211 4.531 4.320 0.000 0.000 0.247 69 K C -0.063 176.618 176.600 0.135 0.000 1.117 69 K CA -0.386 55.961 56.287 0.100 0.000 1.036 69 K CB 0.424 32.965 32.500 0.069 0.000 1.654 69 K HN 0.084 nan 8.250 nan 0.000 0.405 70 R N 2.522 123.164 120.500 0.237 0.000 2.552 70 R HA 0.196 4.536 4.340 0.000 0.000 0.314 70 R C -0.712 175.696 176.300 0.180 0.000 1.041 70 R CA -0.080 56.136 56.100 0.193 0.000 1.076 70 R CB -0.197 30.216 30.300 0.188 0.000 1.290 70 R HN 0.268 nan 8.270 nan 0.000 0.563 71 F N -0.055 119.934 119.950 0.066 0.000 2.603 71 F HA 0.523 5.050 4.527 0.000 0.000 0.317 71 F C 0.461 176.293 175.800 0.054 0.000 1.066 71 F CA -0.903 57.130 58.000 0.054 0.000 0.941 71 F CB 1.759 40.802 39.000 0.071 0.000 1.291 71 F HN -0.338 nan 8.300 nan 0.000 0.472 72 R N 0.479 121.084 120.500 0.176 0.000 2.803 72 R HA 0.714 5.054 4.340 0.000 0.000 0.276 72 R C -1.616 174.726 176.300 0.070 0.000 0.978 72 R CA -1.201 54.970 56.100 0.119 0.000 0.939 72 R CB 2.274 32.613 30.300 0.066 0.000 1.179 72 R HN 0.320 nan 8.270 nan 0.000 0.472 73 V N 4.016 123.921 119.914 -0.016 0.000 2.455 73 V HA -0.005 4.115 4.120 0.000 0.000 0.273 73 V C 1.289 177.296 176.094 -0.145 0.000 1.045 73 V CA 0.064 62.263 62.300 -0.168 0.000 0.976 73 V CB 1.003 32.571 31.823 -0.425 0.000 0.993 73 V HN 0.658 nan 8.190 nan 0.000 0.475 74 L N 5.475 126.622 121.223 -0.126 0.000 1.995 74 L HA 0.243 4.583 4.340 0.000 0.000 0.206 74 L C 1.036 177.877 176.870 -0.048 0.000 1.098 74 L CA 1.631 56.434 54.840 -0.063 0.000 0.762 74 L CB 0.176 42.211 42.059 -0.040 0.000 0.900 74 L HN 0.933 nan 8.230 nan 0.000 0.441 75 R N -1.345 119.117 120.500 -0.063 0.000 2.747 75 R HA 0.398 4.738 4.340 0.000 0.000 0.272 75 R C -1.385 174.917 176.300 0.002 0.000 1.032 75 R CA -0.729 55.378 56.100 0.011 0.000 0.896 75 R CB 0.839 31.164 30.300 0.042 0.000 1.253 75 R HN 0.095 nan 8.270 nan 0.000 0.461 76 L N 2.645 123.929 121.223 0.101 0.000 2.283 76 L HA 0.276 4.616 4.340 0.000 0.000 0.287 76 L C 0.176 177.076 176.870 0.049 0.000 1.073 76 L CA -0.418 54.485 54.840 0.105 0.000 0.822 76 L CB 1.321 43.494 42.059 0.190 0.000 1.186 76 L HN 0.720 nan 8.230 nan 0.000 0.436 77 V N 3.617 123.544 119.914 0.022 0.000 2.232 77 V HA -0.057 4.063 4.120 0.000 0.000 0.239 77 V C 0.375 176.481 176.094 0.019 0.000 1.040 77 V CA 1.374 63.682 62.300 0.012 0.000 0.996 77 V CB -0.504 31.317 31.823 -0.002 0.000 0.638 77 V HN 0.943 nan 8.190 nan 0.000 0.453 78 E N -0.138 120.075 120.200 0.020 0.000 2.290 78 E HA 0.470 4.820 4.350 0.000 0.000 0.274 78 E C -0.811 175.806 176.600 0.030 0.000 0.889 78 E CA -0.444 55.970 56.400 0.023 0.000 0.760 78 E CB 1.670 31.379 29.700 0.015 0.000 1.206 78 E HN 0.298 nan 8.360 nan 0.000 0.419 79 S N 2.384 118.104 115.700 0.033 0.000 2.489 79 S HA 0.724 5.194 4.470 0.000 0.000 0.277 79 S C 0.980 175.597 174.600 0.028 0.000 1.230 79 S CA 0.183 58.406 58.200 0.039 0.000 1.053 79 S CB 0.722 63.944 63.200 0.037 0.000 0.955 79 S HN 1.465 nan 8.310 nan 0.000 0.488 80 G N 3.040 111.857 108.800 0.029 0.000 2.539 80 G HA2 -0.214 3.746 3.960 0.000 0.000 0.230 80 G HA3 -0.214 3.746 3.960 0.000 0.000 0.230 80 G C 0.090 175.003 174.900 0.021 0.000 1.758 80 G CA -0.307 44.808 45.100 0.024 0.000 1.433 80 G HN 1.106 nan 8.290 nan 0.000 0.494 81 R N 0.264 120.775 120.500 0.018 0.000 2.955 81 R HA -0.160 4.180 4.340 0.000 0.000 0.239 81 R C 1.786 178.099 176.300 0.021 0.000 0.848 81 R CA 0.904 57.015 56.100 0.017 0.000 0.586 81 R CB -0.947 29.361 30.300 0.013 0.000 1.098 81 R HN 0.429 nan 8.270 nan 0.000 0.499 82 M N 0.408 120.023 119.600 0.025 0.000 2.374 82 M HA -0.129 4.351 4.480 0.000 0.000 0.264 82 M C 1.277 177.600 176.300 0.038 0.000 1.067 82 M CA 2.046 57.366 55.300 0.032 0.000 1.103 82 M CB -0.561 32.058 32.600 0.031 0.000 1.402 82 M HN 0.468 nan 8.290 nan 0.000 0.444 83 D N -0.457 119.963 120.400 0.032 0.000 2.350 83 D HA -0.130 4.510 4.640 0.000 0.000 0.216 83 D C 1.772 178.097 176.300 0.042 0.000 0.968 83 D CA 0.779 54.800 54.000 0.035 0.000 0.894 83 D CB -0.446 40.370 40.800 0.027 0.000 0.909 83 D HN 0.359 nan 8.370 nan 0.000 0.520 84 L N 0.006 121.253 121.223 0.040 0.000 2.354 84 L HA 0.079 4.419 4.340 0.000 0.000 0.212 84 L C 1.890 178.801 176.870 0.068 0.000 1.091 84 L CA 0.157 55.024 54.840 0.045 0.000 0.828 84 L CB 0.048 42.122 42.059 0.024 0.000 0.973 84 L HN 0.031 nan 8.230 nan 0.000 0.461 85 V N -0.789 119.166 119.914 0.069 0.000 3.041 85 V HA -0.082 4.038 4.120 0.000 0.000 0.260 85 V C 2.266 178.454 176.094 0.157 0.000 1.105 85 V CA 0.996 63.366 62.300 0.116 0.000 1.125 85 V CB -0.403 31.471 31.823 0.084 0.000 0.730 85 V HN 0.365 nan 8.190 nan 0.000 0.479 86 E N 0.763 121.024 120.200 0.102 0.000 2.112 86 E HA -0.106 4.244 4.350 0.000 0.000 0.190 86 E C 2.164 178.815 176.600 0.084 0.000 0.979 86 E CA 0.693 57.141 56.400 0.080 0.000 0.814 86 E CB -0.063 29.669 29.700 0.053 0.000 0.762 86 E HN 0.599 nan 8.360 nan 0.000 0.460 87 K N 0.134 120.592 120.400 0.098 0.000 2.097 87 K HA -0.173 4.147 4.320 0.000 0.000 0.206 87 K C 2.141 178.824 176.600 0.139 0.000 1.049 87 K CA 1.158 57.505 56.287 0.099 0.000 0.933 87 K CB -0.226 32.330 32.500 0.094 0.000 0.717 87 K HN 0.105 nan 8.250 nan 0.000 0.442 88 Y N 1.440 121.759 120.300 0.032 0.000 2.153 88 Y HA -0.113 4.437 4.550 0.000 0.000 0.289 88 Y C 1.891 177.810 175.900 0.032 0.000 1.127 88 Y CA 1.119 59.237 58.100 0.031 0.000 1.131 88 Y CB -0.321 38.148 38.460 0.016 0.000 0.995 88 Y HN -0.114 nan 8.280 nan 0.000 0.505 89 L N -0.220 120.971 121.223 -0.055 0.000 2.017 89 L HA -0.227 4.113 4.340 0.000 0.000 0.208 89 L C 2.244 179.057 176.870 -0.096 0.000 1.073 89 L CA 1.655 56.410 54.840 -0.141 0.000 0.745 89 L CB -0.363 41.692 42.059 -0.007 0.000 0.894 89 L HN 0.282 nan 8.230 nan 0.000 0.432 90 I N -1.078 119.477 120.570 -0.024 0.000 3.251 90 I HA -0.154 4.016 4.170 0.000 0.000 0.277 90 I C 2.555 178.679 176.117 0.010 0.000 1.268 90 I CA 0.280 61.577 61.300 -0.004 0.000 1.449 90 I CB -0.207 37.799 38.000 0.010 0.000 1.083 90 I HN 0.257 nan 8.210 nan 0.000 0.464 91 R N 1.569 122.079 120.500 0.018 0.000 2.073 91 R HA -0.120 4.220 4.340 0.000 0.000 0.229 91 R C 2.396 178.778 176.300 0.136 0.000 1.120 91 R CA 1.079 57.218 56.100 0.066 0.000 0.967 91 R CB -0.247 30.111 30.300 0.098 0.000 0.862 91 R HN 0.145 nan 8.270 nan 0.000 0.436 92 R N 0.391 120.885 120.500 -0.010 0.000 2.285 92 R HA -0.101 4.239 4.340 0.000 0.000 0.213 92 R C 0.858 177.198 176.300 0.066 0.000 1.068 92 R CA 1.177 57.263 56.100 -0.023 0.000 1.004 92 R CB 0.145 30.226 30.300 -0.364 0.000 0.873 92 R HN 0.275 nan 8.270 nan 0.000 0.467 93 Q N -0.294 119.527 119.800 0.035 0.000 2.280 93 Q HA 0.137 4.477 4.340 0.000 0.000 0.201 93 Q C 0.223 176.240 176.000 0.028 0.000 0.890 93 Q CA 0.210 56.028 55.803 0.025 0.000 0.947 93 Q CB 0.552 29.291 28.738 0.001 0.000 1.081 93 Q HN 0.258 nan 8.270 nan 0.000 0.502 94 N N -1.336 117.387 118.700 0.039 0.000 2.236 94 N HA 0.038 4.778 4.740 0.000 0.000 0.196 94 N C 0.169 175.619 175.510 -0.100 0.000 1.114 94 N CA 0.279 53.305 53.050 -0.040 0.000 0.859 94 N CB 0.415 38.850 38.487 -0.086 0.000 0.982 94 N HN 0.303 nan 8.380 nan 0.000 0.493 95 Y N 1.657 121.933 120.300 -0.040 0.000 2.343 95 Y HA 0.011 4.561 4.550 0.000 0.000 0.294 95 Y C 2.632 178.514 175.900 -0.029 0.000 1.122 95 Y CA 0.626 58.705 58.100 -0.036 0.000 1.173 95 Y CB 0.043 38.473 38.460 -0.050 0.000 1.077 95 Y HN 0.003 nan 8.280 nan 0.000 0.542 96 Q N 1.620 121.496 119.800 0.127 0.000 2.268 96 Q HA -0.157 4.183 4.340 0.000 0.000 0.210 96 Q C 0.971 176.991 176.000 0.033 0.000 0.988 96 Q CA 1.724 57.563 55.803 0.060 0.000 0.883 96 Q CB -0.475 28.283 28.738 0.034 0.000 0.911 96 Q HN 0.489 nan 8.270 nan 0.000 0.430 97 S N -0.891 114.818 115.700 0.015 0.000 2.566 97 S HA 0.415 4.885 4.470 0.000 0.000 0.277 97 S C 1.158 175.745 174.600 -0.022 0.000 1.150 97 S CA 0.023 58.218 58.200 -0.009 0.000 1.032 97 S CB 0.588 63.773 63.200 -0.025 0.000 1.157 97 S HN 0.511 nan 8.310 nan 0.000 0.507 98 L N -1.542 119.662 121.223 -0.032 0.000 5.051 98 L HA -0.273 4.067 4.340 0.000 0.000 0.432 98 L C 1.810 178.668 176.870 -0.020 0.000 1.055 98 L CA 0.704 55.521 54.840 -0.038 0.000 1.095 98 L CB -3.094 38.922 42.059 -0.071 0.000 1.957 98 L HN 0.835 nan 8.230 nan 0.000 0.727 99 S N 0.766 116.461 115.700 -0.009 0.000 2.407 99 S HA -0.067 4.403 4.470 0.000 0.000 0.192 99 S C 1.236 175.835 174.600 -0.002 0.000 1.169 99 S CA 1.126 59.326 58.200 -0.000 0.000 1.496 99 S CB -0.148 63.056 63.200 0.006 0.000 0.918 99 S HN 0.477 nan 8.310 nan 0.000 0.388 100 K N 0.718 121.117 120.400 -0.001 0.000 2.399 100 K HA 0.337 4.657 4.320 0.000 0.000 0.204 100 K C 0.853 177.450 176.600 -0.004 0.000 1.023 100 K CA -0.268 56.018 56.287 -0.002 0.000 1.127 100 K CB 0.388 32.888 32.500 -0.001 0.000 0.856 100 K HN 0.293 nan 8.250 nan 0.000 0.514 101 R N -0.544 119.953 120.500 -0.006 0.000 2.787 101 R HA 0.518 4.858 4.340 0.000 0.000 0.097 101 R C 0.252 176.545 176.300 -0.012 0.000 0.862 101 R CA -0.496 55.600 56.100 -0.008 0.000 0.681 101 R CB 0.216 30.513 30.300 -0.006 0.000 0.589 101 R HN 0.103 nan 8.270 nan 0.000 0.348 102 G N -0.819 107.972 108.800 -0.014 0.000 2.489 102 G HA2 0.436 4.396 3.960 0.000 0.000 0.291 102 G HA3 0.436 4.396 3.960 0.000 0.000 0.291 102 G C -1.523 173.364 174.900 -0.022 0.000 1.487 102 G CA -0.245 44.843 45.100 -0.021 0.000 0.795 102 G HN 0.546 nan 8.290 nan 0.000 0.513 103 G N 0.283 109.065 108.800 -0.030 0.000 2.379 103 G HA2 0.527 4.487 3.960 0.000 0.000 0.327 103 G HA3 0.527 4.487 3.960 0.000 0.000 0.327 103 G C 0.451 175.337 174.900 -0.024 0.000 1.145 103 G CA -0.420 44.662 45.100 -0.030 0.000 0.905 103 G HN 0.504 nan 8.290 nan 0.000 0.466 104 K N 0.697 121.087 120.400 -0.017 0.000 2.051 104 K HA 0.345 4.665 4.320 0.000 0.000 0.206 104 K C 0.851 177.443 176.600 -0.013 0.000 0.966 104 K CA 1.058 57.338 56.287 -0.013 0.000 1.004 104 K CB -0.261 32.234 32.500 -0.008 0.000 1.081 104 K HN 0.798 nan 8.250 nan 0.000 0.574 105 A N 0.000 122.814 122.820 -0.009 0.000 2.254 105 A HA 0.000 4.320 4.320 0.000 0.000 0.244 105 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 105 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486